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CESA8_Assignment.txt
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677 lines (677 loc) · 58.7 KB
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B 2 MET CA 55.73028295 0.02115549625 C 13 1 false CCH
B 2 MET CB 32.84962475 0.03898191778 C 13 1 false CCH
B 2 MET CG 32.14668248 0.005817638514 C 13 1 false .
B 2 MET H 8.261009587 0.002168472298 H 1 1 false .
B 2 MET HA 4.390305703 0.000470025808 H 1 1 false CCH
B 2 MET HBx 2.020605404 0.002953299792 H 1 1 false CCH
B 2 MET HBy 1.94210281 0.005070079935 H 1 1 false CCH
B 2 MET HGx 2.53032455 0.0004285618041 H 1 1 false CCH
B 2 MET HGy 2.456651497 0.00153138109 H 1 1 false CCH
B 2 MET N 119.8490139 0.05067577668 N 15 1 false .
B 2-1 . CA 45.51905522 0.01670701777 C 13 1 false .
B 3 GLU CA 56.68718324 0.1811004406 C 13 1 false CCH
B 3 GLU CB 30.48243487 0.04004372216 C 13 1 false 'CCH - overlap with E23'
B 3 GLU CG 36.47457861 0.02792894686 C 13 1 false CCH
B 3 GLU H 8.486983795 0.001934546297 H 1 1 false .
B 3 GLU HA 4.217641237 0.0007459197926 H 1 1 false CCH
B 3 GLU HBx 1.98526767 0.001127978196 H 1 1 false 'CCH - close overlap with E23'
B 3 GLU HBy 1.873602108 0.001743296017 H 1 1 false 'CCH - close overlap with E23'
B 3 GLU HG% 2.184100369 0.001533618162 H 1 1 false 'CCH - both protons have same ppm'
B 3 GLU N 121.9187834 0.1177830545 N 15 1 false .
B 3-1 . CA 55.72832191 0.01421583972 C 13 1 false .
B 3-1 . CB 32.85553271 0.01707446201 C 13 1 false .
B 4 SER CA 58.23954285 0.02279020041 C 13 1 false 'CCH-There are two proton shifts observed.'
B 4 SER CB 63.96455671 0.01724353607 C 13 1 false CCH
B 4 SER H 8.36621286 0.001269830826 H 1 1 false .
B 4 SER HA 4.39871607 . H 1 1 false 'CCH-There are two proton shifts observed.'
B 4 SER HB% 3.801142869 0.0002085704583 H 1 1 false CCH
B 4 SER N 116.8688645 0.03542003682 N 15 1 false .
B 4-1 . CA 56.77344703 0.02001853225 C 13 1 false .
B 4-1 . CB 30.49170103 0.02249290962 C 13 1 false .
B 5 ARG CA 55.77266313 0.01457561896 C 13 1 false CCH
B 5 ARG CB 31.17974333 0.02196221929 C 13 1 false CCH
B 5 ARG CD 43.40037779 0.006911667958 C 13 1 false CCH
B 5 ARG CG 27.04096756 0.0169012876 C 13 1 false CCH
B 5 ARG H 8.406594677 0.001227117914 H 1 1 false .
B 5 ARG HA 4.352908335 0.0006348361666 H 1 1 false CCH
B 5 ARG HBx 1.677180173 0.001396682097 H 1 1 false CCH
B 5 ARG HBy 1.810186083 0.0008650824196 H 1 1 false CCH
B 5 ARG HD% 3.113697718 0.0005194982148 H 1 1 false 'CCH - both Hs may be overlapped'
B 5 ARG HG% 1.554511366 0.0003900110977 H 1 1 false 'CCH - both Hs may be overlapped'
B 5 ARG N 123.0338173 0.03773139837 N 15 1 false .
B 5-1 . CA 58.25458154 0.01893526529 C 13 1 false .
B 5-1 . CB 63.9321904 0.0087558703 C 13 1 false .
B 6 SER CA 56.69974247 0.05863499079 C 13 1 false 'CCH In C-H correlation, appears to overlap with a stronger peak.'
B 6 SER CB 63.10963794 0.01565860039 C 13 1 false CCH
B 6 SER H 8.32741908 0.00104746794 H 1 1 false .
B 6 SER HA 4.200132247 0.0003898427791 H 1 1 false CCH
B 6 SER HBx 3.706075479 0.0009264476361 H 1 1 false 'CCH - slightly lower ppm than expected'
B 6 SER HBy 3.541896031 0.001745305425 H 1 1 false 'CCH - slightly lower ppm than expected'
B 6 SER N 118.5678211 0.02467290722 N 15 1 false .
B 6-1 . CA 55.75969156 0.0134125783 C 13 1 false .
B 6-1 . CB 31.17227637 0.006078504571 C 13 1 false .
B 7 PRO CA 62.83809747 0.02672324756 C 13 1 false Pro
B 7 PRO CB 32.032164 0.04436280241 C 13 1 false .
B 7 PRO CD 50.04544212 0.03011120553 C 13 1 false .
B 7 PRO CG 27.25036563 0.006670741745 C 13 1 false .
B 7 PRO HA 4.223983791 0.0009453090486 H 1 1 false .
B 7 PRO HBx 2.025007018 0.000170278964 H 1 1 false .
B 7 PRO HBy 1.536527124 0.004176872154 H 1 1 false .
B 7 PRO HDx 2.861502126 0.009736691026 H 1 1 false .
B 7 PRO HDy 2.680446482 0.003040967206 H 1 1 false .
B 7 PRO HG% 1.513605506 8.257459619e-05 H 1 1 false .
B 8 ILE CA 58.47011036 0.02126433657 C 13 1 false CCH
B 8 ILE CB 39.55243186 0.02412221846 C 13 1 false CCH
B 8 ILE CD1 11.79198431 0.01726878545 C 13 1 false CCH
B 8 ILE CG1 26.74650297 0.01266804042 C 13 1 false CCH
B 8 ILE CG2 17.36519071 0.01216726983 C 13 1 false CCH
B 8 ILE H 7.976721802 0.0009095472244 H 1 1 false .
B 8 ILE HA 4.139653466 0.001685215433 H 1 1 false CCH
B 8 ILE HB 1.492474748 0.0003701296276 H 1 1 false CCH
B 8 ILE HD1% 0.6056679618 0.001261565743 H 1 1 false CCH
B 8 ILE HG1x 1.253716076 0.002028573718 H 1 1 false CCH
B 8 ILE HG1y 1.069288735 0.002768390526 H 1 1 false CCH
B 8 ILE HG2% 0.5577180044 0.001754579959 H 1 1 false CCH
B 8 ILE N 120.8639142 0.02749611402 N 15 1 false .
B 8-1 . CA 62.85737821 0.007641582529 C 13 1 false .
B 8-1 . CB 32.02030851 0.009180340462 C 13 1 false .
B 9 CYS CA 60.5205519 0.01322313078 C 13 1 false 'CCH - based on presence of CB'
B 9 CYS CB 31.33366135 0.009955543606 C 13 1 false 'CCH - extremely weak'
B 9 CYS H 8.885689706 0.001088176219 H 1 1 false .
B 9 CYS HA 3.7134431 0.0002505850687 H 1 1 false 'Based on presence of CB'
B 9 CYS HBx 3.343472697 . H 1 1 false 'Based on Ca position, and presence in 13C-HSQC'
B 9 CYS HBy 2.568756599 . H 1 1 false 'Based on Ca position, and presence in 13C-HSQC'
B 9 CYS N 127.0983007 0.02485248213 N 15 1 false .
B 9-1 . CA 58.47484667 0.009755277111 C 13 1 false .
B 9-1 . CB 39.57030311 0.003724771273 C 13 1 false .
B 10 ASN CA 56.599424 0.02673827464 C 13 1 false CCH
B 10 ASN CB 40.55981339 0.01797561798 C 13 1 false CCH
B 10 ASN H 8.799340165 0.0009840050131 H 1 1 false .
B 10 ASN HA 4.274485906 0.001117244859 H 1 1 false CCH
B 10 ASN HBx 2.571272165 0.001171974036 H 1 1 false CCH
B 10 ASN HBy 2.381023303 0.001194970218 H 1 1 false CCH
B 10 ASN N 129.5684132 0.03438211194 N 15 1 false .
B 10-1 . CA 60.51362068 0.01356123191 C 13 1 false .
B 10-1 . CB 31.32757693 0.005331233071 C 13 1 false .
B 11 THR CA 65.80423269 0.02497699766 C 13 1 false CCH
B 11 THR CB 69.05126999 0.01228750462 C 13 1 false CCH
B 11 THR CG2 22.86692334 0.01745463786 C 13 1 false CCH
B 11 THR H 9.284922973 0.001497139705 H 1 1 false .
B 11 THR HA 4.225658376 0.0007452957227 H 1 1 false CCH
B 11 THR HB 4.628750287 0.0003313994075 H 1 1 false 'CCH - higher ppm than expected.'
B 11 THR HG2% 1.192558157 0.001841571045 H 1 1 false CCH
B 11 THR N 117.570648 0.02488433148 N 15 1 false .
B 11-1 . CA 56.56557122 0.005524060043 C 13 1 false .
B 11-1 . CB 40.5375974 0.006422294767 C 13 1 false .
B 12 CYS CA 59.22387993 0.04213947268 C 13 1 false 'CCH - based on CB presence'
B 12 CYS CB 33.02830603 0.0175633394 C 13 1 false 'CCH - based on CA presence and 13C-HSQC'
B 12 CYS H 8.492136121 0.002345739025 H 1 1 false .
B 12 CYS HA 4.821071728 . H 1 1 false 'CCH - based on CB presence'
B 12 CYS HBx 3.098354683 . H 1 1 false 'CCH - based on CA presence'
B 12 CYS HBy 2.424089116 . H 1 1 false 'CCH - based on CA presence'
B 12 CYS N 120.4107885 0.03006681724 N 15 1 false .
B 12-1 . CA 65.76332532 0.02016978 C 13 1 false .
B 12-1 . CB 69.00308893 0.01281559948 C 13 1 false .
B 13 GLY CA 46.49226754 0.01686918871 C 13 1 false CCH
B 13 GLY H 7.739336715 0.003018809623 H 1 1 false .
B 13 GLY HAx 4.032082827 0.001525989825 H 1 1 false CCH
B 13 GLY HAy 3.685385841 0.0002420135166 H 1 1 false CCH
B 13 GLY N 112.0821972 0.0329394994 N 15 1 false .
B 13-1 . CA 59.23212457 0.01306354404 C 13 1 false .
B 13-1 . CB 32.98959736 0.01047131768 C 13 1 false .
B 14 GLU CA 55.62448254 0.08621139901 C 13 1 false 'CCH - overlap with R54, the CG confirms a Glu is here as well'
B 14 GLU CB 30.6736242 0.03429186338 C 13 1 false CCH
B 14 GLU CG 36.81993797 0.04798771756 C 13 1 false CCH
B 14 GLU H 8.600644014 0.002865172442 H 1 1 false .
B 14 GLU HA 4.365577367 0.001832773981 H 1 1 false 'CCH - only confirmed but to CG that confirms a Glu is here.'
B 14 GLU HB% 2.004184459 0.0009780723387 H 1 1 false 'CCH - both protons appear to have same ppm'
B 14 GLU HGx 2.343294957 0.001411895436 H 1 1 false CCH
B 14 GLU HGy 2.196227001 0.0003022697738 H 1 1 false CCH
B 14 GLU N 121.4115029 0.02821703542 N 15 1 false .
B 14-1 . CA 46.47274673 0.01226063253 C 13 1 false .
B 15 GLU CA 57.59302362 0.02749825278 C 13 1 false CCH
B 15 GLU CB 30.069239 0.03268692902 C 13 1 false CCH
B 15 GLU CG 37.28371285 0.009050853787 C 13 1 false CCH
B 15 GLU H 8.702875219 0.001261369057 H 1 1 false .
B 15 GLU HA 4.137579343 0.0009790704581 H 1 1 false CCH
B 15 GLU HBx 1.867781874 0.000221408729 H 1 1 false 'CCH - very crowded'
B 15 GLU HBy 1.831411142 0.0008344074769 H 1 1 false 'CCH - very crowded'
B 15 GLU HGx 2.24975137 0.0006234825851 H 1 1 false CCH
B 15 GLU HGy 2.09290176 0.001631542123 H 1 1 false CCH
B 15 GLU N 120.0249364 0.02261599052 N 15 1 false .
B 15-1 . CA 55.60981872 0.01376429891 C 13 1 false .
B 15-1 . CB 30.7038233 0.02278783914 C 13 1 false .
B 16 ILE CA 63.16791399 0.01851434518 C 13 1 false CCH
B 16 ILE CB 38.24281051 0.02283165773 C 13 1 false CCH
B 16 ILE CD1 13.64439748 0.015758038 C 13 1 false CCH
B 16 ILE CG1 29.43762808 0.02307309576 C 13 1 false CCH
B 16 ILE CG2 19.14356372 0.01099179897 C 13 1 false CCH
B 16 ILE H 8.29398458 0.001740610735 H 1 1 false .
B 16 ILE HA 3.616837354 0.0002662263228 H 1 1 false CCH
B 16 ILE HB 1.57579638 0.0006435671511 H 1 1 false CCH
B 16 ILE HD1% 0.5736651492 0.002180757115 H 1 1 false CCH
B 16 ILE HG1x 1.548803136 0.0007406654254 H 1 1 false CCH
B 16 ILE HG1y 0.7557557561 0.0009544215889 H 1 1 false CCH
B 16 ILE HG2% 1.345306173 0.001620743732 H 1 1 false CCH
B 16 ILE N 125.7227912 0.02558969658 N 15 1 false .
B 16-1 . CA 57.60051799 0.008781556638 C 13 1 false .
B 16-1 . CB 30.0610637 0.004870521279 C 13 1 false .
B 17 GLY CA 44.90870453 0.01247476838 C 13 1 false CCH
B 17 GLY CB 44.89944515 . C 13 1 false .
B 17 GLY H 8.243812714 0.002169954327 H 1 1 false .
B 17 GLY HAx 4.209007106 0.002963516587 H 1 1 false CCH
B 17 GLY HAy 3.883268212 0.0009026233017 H 1 1 false CCH
B 17 GLY N 112.4304112 0.02680302333 N 15 1 false .
B 17-1 . CA 63.16807143 0.00396589624 C 13 1 false .
B 17-1 . CB 38.26638678 0.01106337272 C 13 1 false .
B 18 VAL CA 60.45076823 0.01850879359 C 13 1 false CCH
B 18 VAL CB 34.36423379 0.01941099705 C 13 1 false CCH
B 18 VAL CG1 21.55525589 0.01554856349 C 13 1 false CCH
B 18 VAL CG2 19.59101461 0.009870280528 C 13 1 false CCH
B 18 VAL H 8.054966267 0.001727184348 H 1 1 false .
B 18 VAL HA 4.564135459 0.001837735743 H 1 1 false CCH
B 18 VAL HB 1.754363333 0.001645672926 H 1 1 false CCH
B 18 VAL HG1% 0.5729154979 0.002148605208 H 1 1 false CCH
B 18 VAL HG2% 0.7068451237 0.0007565773701 H 1 1 false CCH
B 18 VAL N 112.972991 0.02077503231 N 15 1 false .
B 18-1 . CA 44.88704234 0.008841328372 C 13 1 false .
B 19 LYS CA 56.12275826 0.0491806931 C 13 1 false 'CCH - very weak on HSQC'
B 19 LYS CB 33.56543363 0.03642922528 C 13 1 false 'CCH - very weak on both HSQC and TOCSY'
B 19 LYS CD 29.86147721 0.05698585016 C 13 1 false CCH
B 19 LYS CE 41.73776186 0.02425226803 C 13 1 false CCH
B 19 LYS CG 25.4706263 0.05245745028 C 13 1 false 'CCH - very weak but confident'
B 19 LYS H 8.903192387 0.001052358441 H 1 1 false .
B 19 LYS HA 4.473553164 0.0005066639214 H 1 1 false CCH
B 19 LYS HB% 2.054922507 0.0009999355402 H 1 1 false 'CCH - very weak, only observed one proton shift'
B 19 LYS HD% 1.796357587 0.004543423874 H 1 1 false 'CCH - likely both protons overlap'
B 19 LYS HEx 3.051707763 0.0003659072392 H 1 1 false CCH
B 19 LYS HEy 2.922811419 0.00102059168 H 1 1 false CCH
B 19 LYS HGx 1.619663985 0.0007520475323 H 1 1 false 'CCH - very weak but confident'
B 19 LYS HGy 1.523725057 0.00279361158 H 1 1 false 'CCH - very weak but confident'
B 19 LYS N 123.1285071 0.02665854196 N 15 1 false .
B 19-1 . CA 60.42780842 0.006913739489 C 13 1 false .
B 19-1 . CB 34.36044065 0.03675963154 C 13 1 false .
B 20 SER CA 61.65201022 0.04009004446 C 13 1 false .
B 20 SER CB 62.82071453 0.03115514425 C 13 1 false .
B 20 SER HA 4.071352315 0.0001667596932 H 1 1 false .
B 20 SER HB% 3.888074156 3.210010344e-05 H 1 1 false .
B 21 ASN CA 52.52367929 0.01769739744 C 13 1 false CCH
B 21 ASN CB 37.57321814 0.02043204998 C 13 1 false .
B 21 ASN H 7.747994336 0.00290178915 H 1 1 false .
B 21 ASN HA 4.522698035 0.0004597958897 H 1 1 false CCH
B 21 ASN HBx 3.161230662 0.001545214479 H 1 1 false CCH
B 21 ASN HBy 2.728602958 0.003431343138 H 1 1 false CCH
B 21 ASN N 117.06285 0.03557520811 N 15 1 false .
B 21-1 . CA 61.67760183 0.04229922106 C 13 1 false .
B 21-1 . CB 62.68324548 0.08516227492 C 13 1 false .
B 22 GLY CA 45.25600568 0.03593913424 C 13 1 false CCH
B 22 GLY H 8.18061289 0.002813759321 H 1 1 false .
B 22 GLY HAx 4.123754126 0.004109189223 H 1 1 false CCH
B 22 GLY HAy 3.344701174 0.001953368357 H 1 1 false CCH
B 22 GLY N 107.8907434 0.02612121923 N 15 1 false .
B 22-1 . C 37.53028875 . C 13 1 false .
B 22-1 . CA 52.49373642 0.01757153459 C 13 1 false .
B 22-1 . CB 37.5397067 0.009417947929 C 13 1 false .
B 23 GLU CA 55.01664081 0.01969566107 C 13 1 false CCH
B 23 GLU CB 30.56575259 0.02632545799 C 13 1 false 'CCH - very crowded'
B 23 GLU CG 36.33521537 0.1140975525 C 13 1 false .
B 23 GLU H 7.691421006 0.002737510291 H 1 1 false .
B 23 GLU HA 4.173917413 0.001653949929 H 1 1 false CCH
B 23 GLU HBx 1.99603396 0.003166586379 H 1 1 false 'CCH - very crowded'
B 23 GLU HBy 1.879318482 0.0006890770222 H 1 1 false 'CCH - very crowded'
B 23 GLU HGx 2.085742463 0.0001691899155 H 1 1 false CCH
B 23 GLU HGy 2.00474017 0.0007220265796 H 1 1 false 'CCH - overlaps with other peak'
B 23 GLU N 119.5881751 0.0191949204 N 15 1 false .
B 23-1 . CA 45.22465638 0.009263492854 C 13 1 false .
B 24 PHE CA 59.46664989 0.03616520458 C 13 1 false 'CCH - based on presence of CB'
B 24 PHE CB 39.25628108 0.06826025187 C 13 1 false 'CCH - based on presence of CA and 13C-HSQC'
B 24 PHE H 8.398254645 0.0008669651447 H 1 1 false .
B 24 PHE HA 4.626912729 . H 1 1 false 'CCH - based on presence of CB'
B 24 PHE HBx 3.014056803 . H 1 1 false 'CCH - based on presence of CA'
B 24 PHE HBy 2.699795054 0.001491182 H 1 1 false 'CCH - based on presence of CA'
B 24 PHE N 119.0525324 0.02423897392 N 15 1 false .
B 24-1 . CA 55.00053605 0.01160904079 C 13 1 false .
B 24-1 . CB 30.56572311 0.008772084506 C 13 1 false .
B 25 PHE CA 60.22689648 0.06290879013 C 13 1 false CCH
B 25 PHE CB 39.48532583 0.05311176096 C 13 1 false CCH
B 25 PHE H 8.409776753 0.001456998975 H 1 1 false .
B 25 PHE HA 3.935548396 0.001672858324 H 1 1 false CCH
B 25 PHE HBx 2.905651875 0.001079991697 H 1 1 false CCH
B 25 PHE HBy 2.834384082 . H 1 1 false 'CCH - based on presence of CA'
B 25 PHE N 122.0438371 0.03182788272 N 15 1 false .
B 25-1 . CA 59.44996645 0.007703826639 C 13 1 false .
B 25-1 . CB 39.23997476 . C 13 1 false .
B 26 VAL CA 61.27107377 0.01269376464 C 13 1 false CCH
B 26 VAL CB 34.55425078 0.01303270042 C 13 1 false CCH
B 26 VAL CG1 21.03334243 0.0109942205 C 13 1 false CCH
B 26 VAL CG2 20.90006724 0.01938373717 C 13 1 false CCH
B 26 VAL H 7.228769435 0.003194648331 H 1 1 false .
B 26 VAL HA 3.694484358 0.0004893798025 H 1 1 false CCH
B 26 VAL HB 1.49204702 0.00107878751 H 1 1 false CCH
B 26 VAL HG1% 0.7209139901 0.001036377662 H 1 1 false CCH
B 26 VAL HG2% 0.3935764357 0.004641492945 H 1 1 false 'CCH - check 13CHSQC'
B 26 VAL N 128.3099894 0.02426999838 N 15 1 false .
B 26-1 . CA 60.19106219 0.0189761988 C 13 1 false .
B 26-1 . CB 39.50095612 0.006980552544 C 13 1 false .
B 27 ALA CA 53.84381914 0.02544432755 C 13 1 false CCH
B 27 ALA CB 21.25141945 0.03949610852 C 13 1 false CCH
B 27 ALA H 8.222778838 0.002054114698 H 1 1 false .
B 27 ALA HA 3.614166995 0.00227810184 H 1 1 false 'CCH - lower than typical'
B 27 ALA HB% 1.280460172 0.0005158823123 H 1 1 false CCH
B 27 ALA N 129.5614437 0.02242899642 N 15 1 false .
B 27-1 . CA 61.25586284 0.006518158076 C 13 1 false .
B 27-1 . CB 34.52051087 0.002592057757 C 13 1 false .
B 28 CYS CA 57.86980416 0.03118304816 C 13 1 false 'CCH cannot identify - no HA'
B 28 CYS CB 31.19208811 0.008394088474 C 13 1 false 'CCH - based on presence of CA and 13C-HSQC'
B 28 CYS H 8.763487843 0.001458227736 H 1 1 false .
B 28 CYS HBx 3.028107941 . H 1 1 false 'CCH - based on presence of CA and 13C-HSQC'
B 28 CYS HBy 2.884930356 . H 1 1 false 'CCH - based on presence of CA and 13C-HSQC'
B 28 CYS N 117.9677803 0.02877782056 N 15 1 false .
B 28-1 . CA 53.80771759 0.0154826445 C 13 1 false .
B 28-1 . CB 21.21407661 0.004960701645 C 13 1 false .
B 29 HIS CA 57.61621197 0.06978002375 C 13 1 false 'CCH - very low signal, check again'
B 29 HIS CB 29.33899849 0.07809735163 C 13 1 false 'CCH -very low signal, check again'
B 29 HIS H 9.05988101 0.002715692694 H 1 1 false .
B 29 HIS HA 4.303512872 0.001202927023 H 1 1 false 'CCH - not the best match'
B 29 HIS HBx 3.183320546 . H 1 1 false CCH
B 29 HIS HBy 3.069065729 . H 1 1 false CCH
B 29 HIS N 126.4407765 0.04829185431 N 15 1 false .
B 29-1 . CA 57.84151964 0.08136292089 C 13 1 false .
B 29-1 . CB 31.18470868 0.009761591453 C 13 1 false .
B 30 GLU CA 57.9857036 0.05877333237 C 13 1 false CCH
B 30 GLU CB 30.34929234 0.1957865554 C 13 1 false .
B 30 GLU CG 35.16079797 0.03943130006 C 13 1 false CCH
B 30 GLU H 8.582176613 0.005900720807 H 1 1 false .
B 30 GLU HA 4.26637541 0.0002290199094 H 1 1 false CCH
B 30 GLU HBx 2.029266584 0.002286459739 H 1 1 false 'CCH - crowded'
B 30 GLU HBy 1.924602842 0.002302903118 H 1 1 false 'CCH - crowded'
B 30 GLU HGx 2.12910542 0.002472227118 H 1 1 false CCH
B 30 GLU HGy 2.014168909 0.004085487555 H 1 1 false CCH
B 30 GLU N 121.0116134 0.01914603593 N 15 1 false .
B 30-1 . CA 57.66386611 0.04457175117 C 13 1 false .
B 30-1 . CB 29.38453023 0.02688932408 C 13 1 false .
B 31 CYS CA 58.63909971 0.06368469375 C 13 1 false CCH
B 31 CYS CB 33.17993735 0.008673016459 C 13 1 false CCH
B 31 CYS H 9.079118943 0.002603390064 H 1 1 false .
B 31 CYS HA 4.973231388 0.001364311812 H 1 1 false CCH
B 31 CYS HB% 3.215471543 . H 1 1 false 'CCH - only one observed, both may have same ppm'
B 31 CYS N 120.8165572 0.03020299247 N 15 1 false .
B 31-1 . CA 57.96900655 0.05009991612 C 13 1 false .
B 31-1 . CB 30.2102002 0.01621724349 C 13 1 false .
B 32 SER CA 59.66405454 0.004337002744 C 13 1 false CCH
B 32 SER CB 61.90311989 0.01520460847 C 13 1 false .
B 32 SER H 8.003797356 0.002311383453 H 1 1 false .
B 32 SER HA 4.416453191 0.0004776560636 H 1 1 false CCH
B 32 SER HBx 4.003188489 0.0005107963897 H 1 1 false .
B 32 SER HBy 3.948093794 0.0001656989131 H 1 1 false .
B 32 SER N 115.6474146 0.0281174341 N 15 1 false .
B 32-1 . CA 58.62413886 0.02916661267 C 13 1 false .
B 32-1 . CB 33.16726211 0.002536033176 C 13 1 false .
B 33 PHE CA 56.65226478 0.01506398031 C 13 1 false 'CCH - can not find HA'
B 33 PHE CB 40.14129129 0.04458147587 C 13 1 false CCH
B 33 PHE H 8.641665486 0.00199852961 H 1 1 false .
B 33 PHE HBx 3.401582166 0.00113360089 H 1 1 false CCH
B 33 PHE HBy 2.846781844 0.001789447392 H 1 1 false CCH
B 33 PHE N 126.2023956 0.03619828547 N 15 1 false .
B 33-1 . CA 59.62958622 0.01784098326 C 13 1 false .
B 33-1 . CB 61.90598249 0.009178384975 C 13 1 false .
B 34 PRO CA 64.08785043 0.02101231918 C 13 1 false Pro
B 34 PRO CB 31.23012941 0.03680839196 C 13 1 false .
B 34 PRO CD 51.14687362 0.01279801585 C 13 1 false .
B 34 PRO CG 28.22222895 0.03481459917 C 13 1 false .
B 34 PRO HA 4.257840002 0.0009647509867 H 1 1 false .
B 34 PRO HBx 1.970395809 0.001292266077 H 1 1 false .
B 34 PRO HBy 1.756388588 0.0007419129293 H 1 1 false .
B 34 PRO HDx 3.815976456 0.000852485018 H 1 1 false .
B 34 PRO HDy 2.908127768 0.0008648820204 H 1 1 false .
B 34 PRO HGx 1.956166081 0.002162556124 H 1 1 false .
B 34 PRO HGy 1.854583357 3.780944661e-05 H 1 1 false .
B 35 ILE CA 58.99773886 0.0483677696 C 13 1 false CCH
B 35 ILE CB 41.75298815 0.04024956444 C 13 1 false CCH
B 35 ILE CD1 13.57039724 0.009998203192 C 13 1 false CCH
B 35 ILE CG1 28.61021993 0.008922419507 C 13 1 false CCH
B 35 ILE CG2 16.84354352 0.01489937378 C 13 1 false CCH
B 35 ILE H 7.665574686 0.001938810274 H 1 1 false .
B 35 ILE HA 5.521049155 0.001552787608 H 1 1 false CCH
B 35 ILE HB 1.743772692 0.002274489697 H 1 1 false CCH
B 35 ILE HD1% 0.8557518569 6.098005147e-05 H 1 1 false CCH
B 35 ILE HG1x 1.663516862 0.0007875882089 H 1 1 false CCH
B 35 ILE HG1y 1.3779998 0.0004356823277 H 1 1 false CCH
B 35 ILE HG2% 0.9843677011 0.0009945799053 H 1 1 false CCH
B 35 ILE N 125.5712937 0.03329508609 N 15 1 false .
B 35-1 . CA 64.09345965 0.01498582877 C 13 1 false .
B 35-1 . CB 31.21284829 . C 13 1 false .
B 36 CYS CA 58.03856916 0.02963398995 C 13 1 false 'CCH - low confidence'
B 36 CYS CB 31.73612803 0.03674349083 C 13 1 false CCH
B 36 CYS H 9.675977268 0.001335960462 H 1 1 false .
B 36 CYS HA 4.747999355 . H 1 1 false 'CCH - low confidence'
B 36 CYS HBx 3.393818814 . H 1 1 false 'CCH - based on 13C-HSQC'
B 36 CYS HBy 2.715908306 . H 1 1 false 'CCH - based on 13C-HSQC'
B 36 CYS N 128.1957508 0.0191662036 N 15 1 false .
B 36-1 . CA 59.01418546 0.02525994959 C 13 1 false .
B 36-1 . CB 41.76285147 0.003297596043 C 13 1 false .
B 37 LYS CA 60.69923003 0.01736069615 C 13 1 false CCH
B 37 LYS CB 32.28601158 0.02175831607 C 13 1 false CCH
B 37 LYS CD 29.75462828 0.02116026767 C 13 1 false CCH
B 37 LYS CE 42.21810814 0.01195118363 C 13 1 false .
B 37 LYS CG 25.41249788 0.01956926005 C 13 1 false CCH
B 37 LYS H 8.206389173 0.002071258541 H 1 1 false .
B 37 LYS HA 3.273948324 0.001585384367 H 1 1 false CCH
B 37 LYS HB% 1.349140857 . H 1 1 false .
B 37 LYS HBx 1.253830444 0.003604639941 H 1 1 false CCH
B 37 LYS HBy 0.429606778 0.007377742803 H 1 1 false CCH
B 37 LYS HDx 1.36537428 0.002400251076 H 1 1 false CCH
B 37 LYS HDy 1.346400946 0.002121798141 H 1 1 false CCH
B 37 LYS HE% 2.678779384 0.0002578041746 H 1 1 false .
B 37 LYS HEx 2.858472428 . H 1 1 false CCH
B 37 LYS HEy 2.679037188 . H 1 1 false CCH
B 37 LYS HGx 0.9582832358 0.001693556991 H 1 1 false CCH
B 37 LYS HGy 0.8101869854 0.0004383389367 H 1 1 false CCH
B 37 LYS N 119.6922121 0.02951278549 N 15 1 false .
B 37-1 . CA 58.02921442 0.01300096436 C 13 1 false .
B 37-1 . CB 31.79629041 0.05070834444 C 13 1 false .
B 38 ALA CA 55.57251669 0.01548153046 C 13 1 false CCH
B 38 ALA CB 18.66892084 0.01777007829 C 13 1 false CCH
B 38 ALA H 8.033534911 0.00143717042 H 1 1 false .
B 38 ALA HA 4.072317836 0.0005299075545 H 1 1 false CCH
B 38 ALA HB% 1.394387572 0.0004940079817 H 1 1 false CCH
B 38 ALA N 122.2396339 0.03559796737 N 15 1 false .
B 38-1 . CA 60.67106657 0.02138997604 C 13 1 false .
B 38-1 . CB 32.28566456 0.0005385237665 C 13 1 false .
B 39 CYS CA 65.4263067 0.01884707539 C 13 1 false CCH
B 39 CYS CB 28.0945959 0.01901429213 C 13 1 false CCH
B 39 CYS H 9.11350674 0.001691765578 H 1 1 false .
B 39 CYS HA 3.998751464 0.0003596876872 H 1 1 false CCH
B 39 CYS HBx 2.992547493 0.0007909216637 H 1 1 false CCH
B 39 CYS HBy 2.914685383 0.0007362839596 H 1 1 false CCH
B 39 CYS N 123.6432956 0.02461811068 N 15 1 false .
B 39-1 . CA 55.53789155 0.005804156105 C 13 1 false .
B 39-1 . CB 18.62265911 0.01481424968 C 13 1 false .
B 40 LEU CA 57.90154933 0.01540615883 C 13 1 false CCH
B 40 LEU CB 41.79568341 0.00994364114 C 13 1 false CCH
B 40 LEU CDx 26.11375083 0.1093938932 C 13 1 false 'CCH - very weak, even in 13C-HSQC'
B 40 LEU CDy 23.01416134 0.02253080284 C 13 1 false 'CCH '
B 40 LEU CG 26.1966692 0.003330797557 C 13 1 false 'CCH - overlap with R53'
B 40 LEU H 8.82264428 0.0007130498548 H 1 1 false .
B 40 LEU HA 4.001437822 0.001500699239 H 1 1 false CCH
B 40 LEU HBx 1.925189121 0.0002954746883 H 1 1 false CCH
B 40 LEU HBy 1.338013287 0.0008377471483 H 1 1 false CCH
B 40 LEU HDx% 0.3206801002 0.002328074604 H 1 1 false 'CCH - very weak, even in 13C-HSQC'
B 40 LEU HDy% 0.2738831167 0.001392133379 H 1 1 false CCH
B 40 LEU HG 1.339062936 0.0008176174306 H 1 1 false 'CCH - overlap with R53'
B 40 LEU N 123.2886194 0.02106622274 N 15 1 false .
B 40-1 . CA 65.40962234 0.00851794539 C 13 1 false .
B 40-1 . CB 28.05132142 0.02497073461 C 13 1 false .
B 41 GLU CA 60.42057739 0.04594300928 C 13 1 false CCH
B 41 GLU CB 29.59753459 0.04573975648 C 13 1 false CCH
B 41 GLU CG 37.19805139 0.03565517127 C 13 1 false .
B 41 GLU H 8.781027687 0.0005487483162 H 1 1 false .
B 41 GLU HA 3.679959809 0.0004689418601 H 1 1 false CCH
B 41 GLU HBx 2.06662995 0.001822384327 H 1 1 false CCH
B 41 GLU HBy 1.833826245 0.0009982589484 H 1 1 false CCH
B 41 GLU HGx 2.17985388 0.0007165143425 H 1 1 false CCH
B 41 GLU HGy 1.681096657 0.002346910393 H 1 1 false CCH
B 41 GLU N 119.7432704 0.0257207711 N 15 1 false .
B 41-1 . CA 57.86034609 0.01000095293 C 13 1 false .
B 41-1 . CB 41.77448646 0.008774903672 C 13 1 false .
B 42 TYR CA 61.94618041 0.06314469611 C 13 1 false CCH
B 42 TYR CB 37.79426321 0.05324718056 C 13 1 false CCH
B 42 TYR H 7.60062415 0.002427173335 H 1 1 false .
B 42 TYR HA 4.157469966 0.0009992025922 H 1 1 false CCH
B 42 TYR HBx 3.287707045 0.0009653815381 H 1 1 false CCH
B 42 TYR HBy 3.089813743 0.00132281464 H 1 1 false CCH
B 42 TYR N 120.3939818 0.02333022715 N 15 1 false .
B 42-1 . CA 60.3904933 0.01123601863 C 13 1 false .
B 42-1 . CB 29.56955385 0.0222441396 C 13 1 false .
B 43 GLU CA 59.66262908 0.01819049758 C 13 1 false CCH
B 43 GLU CB 29.33906717 0.0169978185 C 13 1 false CCH
B 43 GLU CG 36.58413752 0.009497339863 C 13 1 false CCH
B 43 GLU H 8.264630903 0.001995344119 H 1 1 false .
B 43 GLU HA 3.785521816 4.140125068e-05 H 1 1 false CCH
B 43 GLU HBx 2.642528612 0.0001536763682 H 1 1 false CCH
B 43 GLU HBy 2.485674528 0.001339876778 H 1 1 false CCH
B 43 GLU HGx 2.591916597 0.0002167701271 H 1 1 false CCH
B 43 GLU HGy 2.402969259 0.0003017090047 H 1 1 false CCH
B 43 GLU N 118.9409547 0.02736338275 N 15 1 false .
B 43-1 . CA 61.90634712 0.0125532481 C 13 1 false .
B 43-1 . CB 37.82433802 0.0003521987167 C 13 1 false .
B 44 PHE CA 61.27899074 0.02275773992 C 13 1 false CCH
B 44 PHE CB 38.90127629 0.05084084678 C 13 1 false CCH
B 44 PHE H 8.898709169 0.0009942638128 H 1 1 false .
B 44 PHE HA 4.018382887 . H 1 1 false 'CCH - based on CB'
B 44 PHE HBx 3.345055987 . H 1 1 false CCH
B 44 PHE HBy 2.981262245 0.005207835609 H 1 1 false CCH
B 44 PHE N 119.3669322 0.03355095235 N 15 1 false .
B 44-1 . C 29.33208881 . C 13 1 false .
B 44-1 . CA 59.66677093 0.01082581783 C 13 1 false .
B 44-1 . CB 29.33107815 0.001010658803 C 13 1 false .
B 45 LYS CA 59.61307532 0.0138351878 C 13 1 false CCH
B 45 LYS CB 32.15317209 0.02159464641 C 13 1 false CCH
B 45 LYS CD 29.53227516 0.01972387657 C 13 1 false CCH
B 45 LYS CE 42.22285706 0.03114221084 C 13 1 false CCH
B 45 LYS CG 25.27191757 0.02170600699 C 13 1 false CCH
B 45 LYS H 8.340189892 0.002582633583 H 1 1 false .
B 45 LYS HA 3.993905257 0.001751410164 H 1 1 false CCH
B 45 LYS HB% 1.919303743 0.002049482875 H 1 1 false 'CCH - protons overlap/same ppm'
B 45 LYS HD% 1.593564444 9.604074329e-05 H 1 1 false 'CCH - protons overlap'
B 45 LYS HE% 2.858895687 0.0004232591738 H 1 1 false 'CCH - protons overlap'
B 45 LYS HGx 1.537451017 0.001582934388 H 1 1 false CCH
B 45 LYS HGy 1.407208291 0.0003993030953 H 1 1 false CCH
B 45 LYS N 122.7019675 0.06346603708 N 15 1 false .
B 45-1 . CA 61.28657749 0.009855680446 C 13 1 false .
B 45-1 . CB 38.96824017 0.07036247952 C 13 1 false .
B 46 GLU CA 56.15883429 0.02708231877 C 13 1 false CCH
B 46 GLU CB 29.70449777 0.01491556146 C 13 1 false CCH
B 46 GLU CG 36.56591558 0.02373388775 C 13 1 false CCH
B 46 GLU H 7.69157796 0.003046065874 H 1 1 false .
B 46 GLU HA 4.120799059 0.0004549473151 H 1 1 false CCH
B 46 GLU HBx 2.17943777 0.001034934433 H 1 1 false CCH
B 46 GLU HBy 1.707799291 0.001524446333 H 1 1 false CCH
B 46 GLU HGx 1.871195919 0.002304371962 H 1 1 false CCH
B 46 GLU HGy 1.75842063 0.001911819956 H 1 1 false CCH
B 46 GLU N 117.0210096 0.04952936119 N 15 1 false .
B 46-1 . CA 59.61454655 0.04110242811 C 13 1 false .
B 46-1 . CB 32.06094464 0.05927717956 C 13 1 false .
B 47 GLY CA 45.63726598 0.01142107049 C 13 1 false CCH
B 47 GLY H 7.859651996 0.002026938199 H 1 1 false .
B 47 GLY HAx 4.095771037 0.002844553856 H 1 1 false CCH
B 47 GLY HAy 3.571375598 0.0001870257985 H 1 1 false 'CCH - note a strong peak is also present, but I am confident I selected the correct peak'
B 47 GLY N 107.1282314 0.02452566188 N 15 1 false .
B 47-1 . CA 56.16989971 0.0124366428 C 13 1 false .
B 47-1 . CB 29.67594219 0.005047850993 C 13 1 false .
B 48 ARG CA 56.70364555 0.01891791428 C 13 1 false 'CCH - overlap with D65'
B 48 ARG CB 30.8986895 0.04258456195 C 13 1 false CCH
B 48 ARG CD 43.46339894 0.009274391613 C 13 1 false CCH
B 48 ARG CG 28.57619702 0.03044021674 C 13 1 false 'CCH - extreme overlap with I35 CG1'
B 48 ARG H 8.353803825 0.001566465491 H 1 1 false .
B 48 ARG HA 4.35451111 0.003910730652 H 1 1 false .
B 48 ARG HBx 1.902598995 0.0002316253962 H 1 1 false 'CCH -weak, revisit maybe?'
B 48 ARG HBy 1.751247516 0.002498189498 H 1 1 false 'CCH - weak, revisit maybe?'
B 48 ARG HDx 3.382141505 0.0007564853493 H 1 1 false CCH
B 48 ARG HDy 3.04715416 0.0007811146012 H 1 1 false CCH
B 48 ARG HGx 1.404126431 0.0001332479006 H 1 1 false 'CCH - extreme overlap with I35'
B 48 ARG HGy 1.363395692 0.001472108459 H 1 1 false 'CCH - extreme overlap with I35'
B 48 ARG N 123.7578196 0.02205618076 N 15 1 false .
B 48-1 . CA 45.61483012 0.01239930492 C 13 1 false .
B 49 ARG CA 55.2585999 0.03295579176 C 13 1 false CCH
B 49 ARG CB 30.74955088 0.03216559845 C 13 1 false CCH
B 49 ARG CD 43.31114458 0.01698308808 C 13 1 false CCH
B 49 ARG CG 27.38774066 0.02516903032 C 13 1 false CCH
B 49 ARG H 8.118458007 0.002508322159 H 1 1 false .
B 49 ARG HA 4.257440948 0.0006786250911 H 1 1 false CCH
B 49 ARG HBx 1.39424894 4.797817328e-05 H 1 1 false 'CCH - very hard to assign. CA 55.3 is the lowest CA of all R residues.'
B 49 ARG HBy 1.806820606 0.001044236719 H 1 1 false 'CCH - very hard to assign. Not sure if HBy is here or at 1.4ppm'
B 49 ARG HDx 2.837778501 0.0008338888747 H 1 1 false CCH
B 49 ARG HDy 2.749971242 0.0002575875169 H 1 1 false CCH
B 49 ARG HGx 1.094238114 0.002616237163 H 1 1 false 'CCH - somewhat low for Arg'
B 49 ARG HGy 0.6144304912 0.003172462379 H 1 1 false 'CCH - extremely low for Arg'
B 49 ARG N 118.9534843 0.0188650407 N 15 1 false .
B 49-1 . CA 56.70330761 0.02542351114 C 13 1 false .
B 49-1 . CB 30.88980335 0.006032981961 C 13 1 false .
B 50 ILE CA 58.59018479 0.02658443362 C 13 1 false CCH
B 50 ILE CB 40.58001047 0.03267062235 C 13 1 false CCH
B 50 ILE CD1 12.67921853 0.01182712478 C 13 1 false CCH
B 50 ILE CG1 26.08375411 0.03151342626 C 13 1 false CCH
B 50 ILE CG2 17.12853161 0.0158135889 C 13 1 false CCH
B 50 ILE H 7.35719015 0.00265190117 H 1 1 false .
B 50 ILE HA 3.981887378 0.0008445307691 H 1 1 false CCH
B 50 ILE HB 1.264097445 0.001891977419 H 1 1 false CCH
B 50 ILE HD1% 0.6149468154 0.001443988326 H 1 1 false CCH
B 50 ILE HG1x 1.074772476 0.001514612896 H 1 1 false CCH
B 50 ILE HG1y 0.7837025583 4.483597216e-05 H 1 1 false CCH
B 50 ILE HG2% 0.4651365647 0.002283188264 H 1 1 false CCH
B 50 ILE N 116.7367317 0.02395777242 N 15 1 false .
B 50-1 . C 30.77365041 . C 13 1 false .
B 50-1 . CA 55.24929291 0.02585172919 C 13 1 false .
B 50-1 . CB 30.74687766 0.02677274471 C 13 1 false .
B 51 CYS CA 59.79362333 0.01429057783 C 13 1 false 'CCH - unable to assign HA'
B 51 CYS CB 30.9198641 0.03859254985 C 13 1 false CCH
B 51 CYS H 7.67628561 0.00438734678 H 1 1 false .
B 51 CYS HBx 2.949177135 . H 1 1 false 'CCH - assigned based on CA'
B 51 CYS HBy 2.392622974 . H 1 1 false 'CCH - assigned based on CA'
B 51 CYS N 125.7296245 0.07829102266 N 15 1 false .
B 51-1 . CA 58.59098473 0.007179992163 C 13 1 false .
B 51-1 . CB 40.5717353 0.01671936261 C 13 1 false .
B 52 LEU CA 57.13384772 0.01794585006 C 13 1 false CCH
B 52 LEU CB 42.41335087 0.01726828971 C 13 1 false CCH
B 52 LEU CD1 24.99396951 . C 13 1 false .
B 52 LEU CDx 24.97827825 0.01569125925 C 13 1 false CCH
B 52 LEU CDy 23.93511559 0.01690815355 C 13 1 false CCH
B 52 LEU CG 27.11289945 0.009474348929 C 13 1 false CCH
B 52 LEU H 8.435356777 0.0003749119458 H 1 1 false .
B 52 LEU HA 3.855922396 0.0001633902914 H 1 1 false CCH
B 52 LEU HB2 1.571671248 9.87097593e-05 H 1 1 false CCH
B 52 LEU HB3 1.375477293 0.001615982142 H 1 1 false CCH
B 52 LEU HDx% 0.8693711588 0.000111184699 H 1 1 false CCH
B 52 LEU HDy% 0.8096586784 0.0001156399356 H 1 1 false CCH
B 52 LEU HG 1.644592626 0.0006425684988 H 1 1 false CCH
B 52 LEU N 130.9114798 0.0286961043 N 15 1 false .
B 52-1 . CA 59.80956897 0.00524492328 C 13 1 false .
B 52-1 . CB 30.8690361 0.002193171857 C 13 1 false .
B 53 ARG CA 58.2012129 0.03047710023 C 13 1 false 'On HSQC, its quite close to others'
B 53 ARG CB 30.8387587 0.03099047741 C 13 1 false CCH
B 53 ARG CD 43.97147799 0.03544557545 C 13 1 false .
B 53 ARG CG 26.23842415 0.02142172543 C 13 1 false CCH
B 53 ARG H 8.562697804 0.003012450736 H 1 1 false .
B 53 ARG HA 4.018613603 0.0006111963161 H 1 1 false CCH
B 53 ARG HBx 1.818993858 0.006759212105 H 1 1 false 'CCH - low confidence in the HSQC position. '
B 53 ARG HBy 0.7029809451 0.003086584897 H 1 1 false 'CCH - quite sure that x is at 1.8, not a doublet here.'
B 53 ARG HDx 3.051988377 0.0005322681913 H 1 1 false .
B 53 ARG HDy 2.842508694 0.001968854263 H 1 1 false .
B 53 ARG HGx 1.331640652 0.000192498511 H 1 1 false 'CCH - check 13CHSQC'
B 53 ARG HGy 1.205970702 0.002982813408 H 1 1 false .
B 53 ARG N 120.8879747 0.03204897422 N 15 1 false .
B 53-1 . CA 57.09666139 0.01945457282 C 13 1 false .
B 53-1 . CB 42.3946343 0.0003712155073 C 13 1 false .
B 54 CYS CA 59.03337363 0.02134502035 C 13 1 false .
B 54 CYS CB 31.96695058 0.02423179007 C 13 1 false CCH
B 54 CYS H 8.066587937 0.002760472706 H 1 1 false .
B 54 CYS HBx 3.04599603 . H 1 1 false 'CCH - based on presence of CA'
B 54 CYS HBy 2.592434495 . H 1 1 false 'CCH - based on presence of CA'
B 54 CYS N 117.3478583 0.03405399903 N 15 1 false .
B 54-1 . CA 58.22399451 0.01352715674 C 13 1 false .
B 54-1 . CB 30.87612075 0.01131869361 C 13 1 false .
B 55 GLY CA 46.2293224 0.01077740718 C 13 1 false CCH
B 55 GLY H 7.824573872 0.002710946874 H 1 1 false .
B 55 GLY HAx 3.957184493 0.002161169189 H 1 1 false CCH
B 55 GLY HAy 3.537973427 0.000383149976 H 1 1 false CCH
B 55 GLY N 112.1372565 0.02793060782 N 15 1 false .
B 55-1 . CA 59.03220941 0.0130487842 C 13 1 false .
B 55-1 . CB 31.98142974 0.02316662237 C 13 1 false .
B 56 ASN CA 52.57001158 0.01742188759 C 13 1 false CCH
B 56 ASN CB 39.71868339 0.03442974935 C 13 1 false .
B 56 ASN H 8.666558636 0.00206306171 H 1 1 false .
B 56 ASN HA 4.848957275 0.000544899912 H 1 1 false CCH
B 56 ASN HBx 2.722103194 0.001831744268 H 1 1 false CCH
B 56 ASN HBy 2.514916651 0.0008155300339 H 1 1 false CCH
B 56 ASN N 121.8590359 0.03512004914 N 15 1 false .
B 56-1 . CA 46.21934068 0.01254324933 C 13 1 false .
B 57 PRO CA 63.05440257 0.01751680381 C 13 1 false .
B 57 PRO CB 32.0811096 0.02146402849 C 13 1 false .
B 57 PRO CD 51.04854944 0.02037145165 C 13 1 false Pro
B 57 PRO CG 27.75732846 0.01346559975 C 13 1 false .
B 57 PRO HA 4.510750632 6.290987191e-05 H 1 1 false .
B 57 PRO HBx 2.223483723 0.000530488892 H 1 1 false .
B 57 PRO HBy 1.858283152 0.003769114114 H 1 1 false .
B 57 PRO HDx 3.861334571 0.001475892239 H 1 1 false .
B 57 PRO HDy 3.61264595 0.0001145603366 H 1 1 false .
B 57 PRO HGx 2.065776918 0.0003587170397 H 1 1 false .
B 57 PRO HGy 1.873734588 0.0004919260152 H 1 1 false .
B 58 TYR CA 58.18117776 0.02539410293 C 13 1 false 'CCH - low confidence'
B 58 TYR CB 39.46608115 0.03057955673 C 13 1 false CCH
B 58 TYR H 7.731575932 0.002729132243 H 1 1 false .
B 58 TYR HA 4.631095482 . H 1 1 false 'CCH - low confidence'
B 58 TYR HBx 3.127320463 . H 1 1 false CCH
B 58 TYR HBy 2.596671031 . H 1 1 false CCH
B 58 TYR N 121.7064748 0.03016008878 N 15 1 false .
B 58-1 . CA 63.05943692 0.007516984344 C 13 1 false .
B 58-1 . CB 32.06761464 0.003317085637 C 13 1 false .
B 59 ASP CA 54.4508604 0.01836019429 C 13 1 false CCH
B 59 ASP CB 42.32751415 0.06667622739 C 13 1 false 'CCH - weak, is this normal? '
B 59 ASP H 9.250292143 0.0004978471809 H 1 1 false .
B 59 ASP HA 4.532272039 0.0006711237247 H 1 1 false 'CCH - weak, is this normal?'
B 59 ASP HBx 2.746562647 0.0008555994322 H 1 1 false .
B 59 ASP HBy 2.614938727 0.0002079954127 H 1 1 false .
B 59 ASP N 123.3419547 0.02815835437 N 15 1 false .
B 59-1 . CA 58.16289227 0.009444575273 C 13 1 false .
B 59-1 . CB 39.451989 0.002427471288 C 13 1 false .
B 60 GLU CA 58.88172017 0.01701145428 C 13 1 false CCH
B 60 GLU CB 29.76066803 0.01014568165 C 13 1 false CCH
B 60 GLU CG 36.4884408 0.01312664832 C 13 1 false CCH
B 60 GLU H 8.916836098 0.0005494024175 H 1 1 false .
B 60 GLU HA 4.057754056 0.0002300711648 H 1 1 false CCH
B 60 GLU HBx 2.070546036 0.002411560505 H 1 1 false 'CCH - check that there are two'
B 60 GLU HBy 2.042886987 0.00267037205 H 1 1 false 'CCH - check that there are two. Possible other peak at 2.3ppm'
B 60 GLU HG% 2.305135849 5.370449609e-05 H 1 1 false 'CCH - only one peak observed, HG2 and HG3 may have same ppm'
B 60 GLU N 123.2884235 0.02825759961 N 15 1 false .
B 60-1 . CA 54.42199169 0.008144967289 C 13 1 false .
B 60-1 . CB 42.2985082 0.003465832718 C 13 1 false .
B 61 ASN CA 53.78081174 0.05790667032 C 13 1 false 'CCH (weak)'
B 61 ASN CB 38.29425532 0.004655135084 C 13 1 false CCH
B 61 ASN H 8.721269003 0.00160055315 H 1 1 false .
B 61 ASN HA 4.759675928 0.001434670527 H 1 1 false 'CCH (weak)'
B 61 ASN HB% 2.865162827 2.086588271e-06 H 1 1 false 'CCH - expected two peaks, only one observed.'
B 61 ASN HBx 2.865160741 . H 1 1 false .
B 61 ASN HBy 2.865160741 . H 1 1 false .
B 61 ASN N 116.9714752 0.03122940921 N 15 1 false .
B 61-1 . CA 58.86055626 0.002420497278 C 13 1 false .
B 61-1 . CB 29.7669379 0.01764987916 C 13 1 false .
B 62 VAL CA 64.50554892 0.01169367895 C 13 1 false CCH
B 62 VAL CB 31.7211635 0.01563201864 C 13 1 false CCH
B 62 VAL CG1 20.41733856 0.01247657612 C 13 1 false CCH
B 62 VAL CG2 21.29152535 0.02497147675 C 13 1 false .
B 62 VAL H 7.469870164 0.002008748368 H 1 1 false .
B 62 VAL HA 3.896992609 3.964004649e-05 H 1 1 false CCH
B 62 VAL HB 2.181979928 8.864876004e-06 H 1 1 false CCH
B 62 VAL HG1% 0.3269671521 0.000846595215 H 1 1 false CCH
B 62 VAL HG2% 0.5997060905 0.002000881403 H 1 1 false .
B 62 VAL N 118.7090445 0.02230378772 N 15 1 false .
B 62-1 . CA 53.7891237 0.02391512355 C 13 1 false .
B 62-1 . CB 38.2758639 0.007366010818 C 13 1 false .
B 63 PHE CA 58.83888889 0.01852492503 C 13 1 false CCH
B 63 PHE CB 38.34833999 0.007365782777 C 13 1 false CCH
B 63 PHE H 7.780805818 0.002190939618 H 1 1 false .
B 63 PHE HA 4.48938889 . H 1 1 false 'CCH - based on presence of CB'
B 63 PHE HBx 3.275404432 . H 1 1 false 'CCH - based on presence of CA'
B 63 PHE HBy 2.770315937 . H 1 1 false 'CCH - based on presence of CA'
B 63 PHE N 116.8485271 0.02935964561 N 15 1 false .
B 63-1 . CA 64.4659378 0.00564378232 C 13 1 false .
B 63-1 . CB 31.71109197 0.00192993126 C 13 1 false .
B 64 ASP CA 55.23678763 0.02017658626 C 13 1 false CCH
B 64 ASP CB 41.06760033 0.0291834478 C 13 1 false .
B 64 ASP H 7.815491873 0.002105922504 H 1 1 false .
B 64 ASP HA 4.504333196 5.575991422e-05 H 1 1 false CCH
B 64 ASP HBx 2.715933185 1.897925985e-05 H 1 1 false CCH
B 64 ASP HBy 2.653431689 0.00172354852 H 1 1 false CCH
B 64 ASP N 121.3082791 0.02526888111 N 15 1 false .
B 64-1 . CA 58.80474883 0.01126294298 C 13 1 false .
B 64-1 . CB 38.30830627 0.002012746082 C 13 1 false .
B 65 ASP CA 56.47529212 0.03664681051 C 13 1 false CCH
B 65 ASP CB 42.60357886 0.07651246206 C 13 1 false CCH
B 65 ASP H 8.111766024 0.001733756932 H 1 1 false .
B 65 ASP HA 4.357991976 0.001195024541 H 1 1 false CCH
B 65 ASP HBx 2.606147366 0.000156839424 H 1 1 false CCH
B 65 ASP HBy 2.520926719 0.002526662722 H 1 1 false CCH
B 65 ASP N 126.7165782 0.02163197818 N 15 1 false .
B 65-1 . CA 55.20614156 0.01363506473 C 13 1 false .
B 65-1 . CB 41.03664539 0.009210112698 C 13 1 false .