data_16187_sparta
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 16187
_Entry.PDB_ID 2KFQ
_Entry.NMR_STAR_version 3.0.9.100
save_
save_delta_chem_shifts_single
_Entity_delta_chem_shifts.Sf_category delta_chem_shifts
_Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts_single
_Entity_delta_chem_shifts.Conformer_type "single"
_Entity_delta_chem_shifts.Conformer_count 10
_Entity_delta_chem_shifts.Best_conformer 1
_Entity_delta_chem_shifts.ID 1
loop_
_Delta_CS.Assigned_chem_shift_list_ID
_Delta_CS.Atom_chem_shift_ID
_Delta_CS.Assembly_atom_ID
_Delta_CS.Conformer_ID
_Delta_CS.Entity_assembly_ID
_Delta_CS.Entity_ID
_Delta_CS.PDB_asym_ID
_Delta_CS.Comp_index_ID
_Delta_CS.Seq_ID
_Delta_CS.Comp_ID
_Delta_CS.Atom_ID
_Delta_CS.Atom_type
_Delta_CS.Auth_seq_ID
_Delta_CS.Original_CS_value
_Delta_CS.Sparta_CS_value
_Delta_CS.Delta_CS_value
_Delta_CS.Entity_delta_chem_shifts_ID
1 8 . 1 1 1 A 2 2 ALA H H 2 8.459 9.249 -0.790 1
1 9 . 1 1 1 A 2 2 ALA HA H 2 4.342 4.622 -0.280 1
1 13 . 1 1 1 A 3 3 PHE H H 3 8.094 8.277 -0.183 1
1 14 . 1 1 1 A 3 3 PHE HA H 3 4.570 4.821 -0.251 1
1 21 . 1 1 1 A 4 4 ALA H H 4 8.276 7.550 0.726 1
1 22 . 1 1 1 A 4 4 ALA HA H 4 4.310 4.410 -0.100 1
1 26 . 1 1 1 A 5 5 CYS H H 5 8.362 7.965 0.397 1
1 27 . 1 1 1 A 5 5 CYS HA H 5 4.722 3.945 0.777 1
1 30 . 1 1 1 A 6 6 PRO HA H 6 4.412 4.185 0.227 1
1 37 . 1 1 1 A 7 7 ALA H H 7 8.376 7.870 0.506 1
1 38 . 1 1 1 A 7 7 ALA HA H 7 4.312 3.841 0.471 1
1 42 . 1 1 1 A 8 8 CYS H H 8 8.370 7.861 0.509 1
1 43 . 1 1 1 A 8 8 CYS HA H 8 4.762 4.776 -0.014 1
1 46 . 1 1 1 A 9 9 PRO HA H 9 4.409 4.682 -0.273 1
1 53 . 1 1 1 A 10 10 LYS H H 10 8.383 8.555 -0.172 1
1 54 . 1 1 1 A 10 10 LYS HA H 10 4.220 4.496 -0.276 1
1 63 . 1 1 1 A 11 11 ARG H H 11 8.266 7.979 0.287 1
1 64 . 1 1 1 A 11 11 ARG HA H 11 4.279 4.476 -0.197 1
1 72 . 1 1 1 A 12 12 PHE H H 12 8.300 8.319 -0.019 1
1 73 . 1 1 1 A 12 12 PHE HA H 12 4.643 4.162 0.481 1
1 81 . 1 1 1 A 13 13 MET H H 13 8.232 8.452 -0.220 1
1 82 . 1 1 1 A 13 13 MET HA H 13 4.457 4.384 0.073 1
1 87 . 1 1 1 A 14 14 ARG H H 14 8.394 7.621 0.773 1
1 88 . 1 1 1 A 14 14 ARG HA H 14 4.319 4.209 0.110 1
1 96 . 1 1 1 A 15 15 SER H H 15 8.448 7.799 0.649 1
1 97 . 1 1 1 A 15 15 SER HA H 15 4.435 4.479 -0.044 1
1 100 . 1 1 1 A 16 16 ASP H H 16 8.541 8.126 0.415 1
1 101 . 1 1 1 A 16 16 ASP HA H 16 4.704 4.766 -0.062 1
1 104 . 1 1 1 A 17 17 ALA H H 17 8.239 7.601 0.638 1
1 105 . 1 1 1 A 17 17 ALA HA H 17 4.273 4.356 -0.083 1
1 109 . 1 1 1 A 18 18 LEU H H 18 8.148 7.814 0.334 1
1 110 . 1 1 1 A 18 18 LEU HA H 18 4.351 4.594 -0.243 1
1 120 . 1 1 1 A 19 19 SER H H 19 8.137 8.029 0.108 1
1 121 . 1 1 1 A 19 19 SER HA H 19 4.383 4.700 -0.317 1
1 124 . 1 1 1 A 20 20 LYS H H 20 8.226 8.214 0.012 1
1 125 . 1 1 1 A 20 20 LYS HA H 20 4.296 5.118 -0.822 1
1 134 . 1 1 1 A 21 21 HIS H H 21 8.491 7.637 0.854 1
1 135 . 1 1 1 A 21 21 HIS HA H 21 4.714 4.832 -0.118 1
1 140 . 1 1 1 A 22 22 ILE H H 22 8.215 7.577 0.638 1
1 141 . 1 1 1 A 22 22 ILE HA H 22 4.176 3.654 0.522 1
1 151 . 1 1 1 A 23 23 LYS H H 23 8.548 7.595 0.953 1
1 152 . 1 1 1 A 23 23 LYS HA H 23 4.374 4.180 0.194 1
1 161 . 1 1 1 A 24 24 THR H H 24 8.152 7.340 0.812 1
1 162 . 1 1 1 A 24 24 THR HA H 24 4.286 4.375 -0.089 1
1 167 . 1 1 1 A 25 25 ALA H H 25 8.315 8.059 0.256 1
1 168 . 1 1 1 A 25 25 ALA HA H 25 4.307 4.757 -0.450 1
1 172 . 1 1 1 A 26 26 PHE H H 26 8.176 8.815 -0.639 1
1 173 . 1 1 1 A 26 26 PHE HA H 26 4.639 5.084 -0.445 1
1 181 . 1 1 1 A 27 27 ILE H H 27 8.063 8.292 -0.229 1
1 182 . 1 1 1 A 27 27 ILE HA H 27 4.141 4.659 -0.518 1
1 189 . 1 1 1 A 28 28 VAL H H 28 8.306 8.070 0.236 1
1 190 . 1 1 1 A 28 28 VAL HA H 28 4.061 4.079 -0.018 1
1 198 . 1 1 1 A 29 29 VAL H H 29 8.298 7.858 0.440 1
1 199 . 1 1 1 A 29 29 VAL HA H 29 4.084 4.375 -0.291 1
1 207 . 1 1 1 A 30 30 ALA H H 30 8.426 7.952 0.474 1
1 208 . 1 1 1 A 30 30 ALA HA H 30 4.359 4.238 0.121 1
1 212 . 1 1 1 A 31 31 LEU H H 31 8.336 8.018 0.318 1
1 213 . 1 1 1 A 31 31 LEU HA H 31 4.354 4.128 0.226 1
1 8 . 2 1 1 A 2 2 ALA H H 2 8.459 8.898 -0.439 1
1 9 . 2 1 1 A 2 2 ALA HA H 2 4.342 4.588 -0.246 1
1 13 . 2 1 1 A 3 3 PHE H H 3 8.094 8.209 -0.115 1
1 14 . 2 1 1 A 3 3 PHE HA H 3 4.570 4.646 -0.076 1
1 21 . 2 1 1 A 4 4 ALA H H 4 8.276 7.134 1.142 1
1 22 . 2 1 1 A 4 4 ALA HA H 4 4.310 4.133 0.177 1
1 26 . 2 1 1 A 5 5 CYS H H 5 8.362 7.748 0.614 1
1 27 . 2 1 1 A 5 5 CYS HA H 5 4.722 4.113 0.609 1
1 30 . 2 1 1 A 6 6 PRO HA H 6 4.412 4.184 0.228 1
1 37 . 2 1 1 A 7 7 ALA H H 7 8.376 7.674 0.702 1
1 38 . 2 1 1 A 7 7 ALA HA H 7 4.312 4.072 0.240 1
1 42 . 2 1 1 A 8 8 CYS H H 8 8.370 8.619 -0.249 1
1 43 . 2 1 1 A 8 8 CYS HA H 8 4.762 4.139 0.623 1
1 46 . 2 1 1 A 9 9 PRO HA H 9 4.409 4.623 -0.214 1
1 53 . 2 1 1 A 10 10 LYS H H 10 8.383 8.716 -0.333 1
1 54 . 2 1 1 A 10 10 LYS HA H 10 4.220 4.458 -0.238 1
1 63 . 2 1 1 A 11 11 ARG H H 11 8.266 7.973 0.293 1
1 64 . 2 1 1 A 11 11 ARG HA H 11 4.279 4.486 -0.207 1
1 72 . 2 1 1 A 12 12 PHE H H 12 8.300 8.316 -0.016 1
1 73 . 2 1 1 A 12 12 PHE HA H 12 4.643 4.153 0.490 1
1 81 . 2 1 1 A 13 13 MET H H 13 8.232 8.394 -0.162 1
1 82 . 2 1 1 A 13 13 MET HA H 13 4.457 4.214 0.243 1
1 87 . 2 1 1 A 14 14 ARG H H 14 8.394 7.355 1.039 1
1 88 . 2 1 1 A 14 14 ARG HA H 14 4.319 4.104 0.215 1
1 96 . 2 1 1 A 15 15 SER H H 15 8.448 7.608 0.840 1
1 97 . 2 1 1 A 15 15 SER HA H 15 4.435 4.173 0.262 1
1 100 . 2 1 1 A 16 16 ASP H H 16 8.541 7.602 0.939 1
1 101 . 2 1 1 A 16 16 ASP HA H 16 4.704 4.465 0.239 1
1 104 . 2 1 1 A 17 17 ALA H H 17 8.239 7.679 0.560 1
1 105 . 2 1 1 A 17 17 ALA HA H 17 4.273 4.310 -0.037 1
1 109 . 2 1 1 A 18 18 LEU H H 18 8.148 7.759 0.389 1
1 110 . 2 1 1 A 18 18 LEU HA H 18 4.351 4.448 -0.097 1
1 120 . 2 1 1 A 19 19 SER H H 19 8.137 8.021 0.116 1
1 121 . 2 1 1 A 19 19 SER HA H 19 4.383 4.603 -0.220 1
1 124 . 2 1 1 A 20 20 LYS H H 20 8.226 8.009 0.217 1
1 125 . 2 1 1 A 20 20 LYS HA H 20 4.296 4.422 -0.126 1
1 134 . 2 1 1 A 21 21 HIS H H 21 8.491 8.431 0.060 1
1 135 . 2 1 1 A 21 21 HIS HA H 21 4.714 4.896 -0.182 1
1 140 . 2 1 1 A 22 22 ILE H H 22 8.215 7.513 0.702 1
1 141 . 2 1 1 A 22 22 ILE HA H 22 4.176 4.165 0.011 1
1 151 . 2 1 1 A 23 23 LYS H H 23 8.548 8.158 0.390 1
1 152 . 2 1 1 A 23 23 LYS HA H 23 4.374 4.205 0.169 1
1 161 . 2 1 1 A 24 24 THR H H 24 8.152 7.541 0.611 1
1 162 . 2 1 1 A 24 24 THR HA H 24 4.286 4.402 -0.116 1
1 167 . 2 1 1 A 25 25 ALA H H 25 8.315 8.097 0.218 1
1 168 . 2 1 1 A 25 25 ALA HA H 25 4.307 4.740 -0.433 1
1 172 . 2 1 1 A 26 26 PHE H H 26 8.176 8.883 -0.707 1
1 173 . 2 1 1 A 26 26 PHE HA H 26 4.639 5.093 -0.454 1
1 181 . 2 1 1 A 27 27 ILE H H 27 8.063 8.252 -0.189 1
1 182 . 2 1 1 A 27 27 ILE HA H 27 4.141 4.739 -0.598 1
1 189 . 2 1 1 A 28 28 VAL H H 28 8.306 8.247 0.059 1
1 190 . 2 1 1 A 28 28 VAL HA H 28 4.061 4.099 -0.038 1
1 198 . 2 1 1 A 29 29 VAL H H 29 8.298 7.897 0.401 1
1 199 . 2 1 1 A 29 29 VAL HA H 29 4.084 4.473 -0.389 1
1 207 . 2 1 1 A 30 30 ALA H H 30 8.426 8.026 0.400 1
1 208 . 2 1 1 A 30 30 ALA HA H 30 4.359 4.528 -0.169 1
1 212 . 2 1 1 A 31 31 LEU H H 31 8.336 8.186 0.150 1
1 213 . 2 1 1 A 31 31 LEU HA H 31 4.354 3.978 0.376 1
1 8 . 3 1 1 A 2 2 ALA H H 2 8.459 8.654 -0.195 1
1 9 . 3 1 1 A 2 2 ALA HA H 2 4.342 4.568 -0.226 1
1 13 . 3 1 1 A 3 3 PHE H H 3 8.094 7.264 0.830 1
1 14 . 3 1 1 A 3 3 PHE HA H 3 4.570 3.949 0.621 1
1 21 . 3 1 1 A 4 4 ALA H H 4 8.276 7.636 0.640 1
1 22 . 3 1 1 A 4 4 ALA HA H 4 4.310 4.182 0.128 1
1 26 . 3 1 1 A 5 5 CYS H H 5 8.362 7.713 0.649 1
1 27 . 3 1 1 A 5 5 CYS HA H 5 4.722 4.221 0.501 1
1 30 . 3 1 1 A 6 6 PRO HA H 6 4.412 4.176 0.236 1
1 37 . 3 1 1 A 7 7 ALA H H 7 8.376 7.660 0.716 1
1 38 . 3 1 1 A 7 7 ALA HA H 7 4.312 4.476 -0.164 1
1 42 . 3 1 1 A 8 8 CYS H H 8 8.370 8.505 -0.135 1
1 43 . 3 1 1 A 8 8 CYS HA H 8 4.762 4.137 0.625 1
1 46 . 3 1 1 A 9 9 PRO HA H 9 4.409 4.451 -0.042 1
1 53 . 3 1 1 A 10 10 LYS H H 10 8.383 8.810 -0.427 1
1 54 . 3 1 1 A 10 10 LYS HA H 10 4.220 3.977 0.243 1
1 63 . 3 1 1 A 11 11 ARG H H 11 8.266 7.892 0.374 1
1 64 . 3 1 1 A 11 11 ARG HA H 11 4.279 3.880 0.399 1
1 72 . 3 1 1 A 12 12 PHE H H 12 8.300 7.730 0.570 1
1 73 . 3 1 1 A 12 12 PHE HA H 12 4.643 5.120 -0.477 1
1 81 . 3 1 1 A 13 13 MET H H 13 8.232 8.784 -0.552 1
1 82 . 3 1 1 A 13 13 MET HA H 13 4.457 4.640 -0.183 1
1 87 . 3 1 1 A 14 14 ARG H H 14 8.394 8.463 -0.069 1
1 88 . 3 1 1 A 14 14 ARG HA H 14 4.319 4.535 -0.216 1
1 96 . 3 1 1 A 15 15 SER H H 15 8.448 8.744 -0.296 1
1 97 . 3 1 1 A 15 15 SER HA H 15 4.435 4.329 0.106 1
1 100 . 3 1 1 A 16 16 ASP H H 16 8.541 8.172 0.369 1
1 101 . 3 1 1 A 16 16 ASP HA H 16 4.704 4.392 0.312 1
1 104 . 3 1 1 A 17 17 ALA H H 17 8.239 8.088 0.151 1
1 105 . 3 1 1 A 17 17 ALA HA H 17 4.273 4.289 -0.016 1
1 109 . 3 1 1 A 18 18 LEU H H 18 8.148 7.680 0.468 1
1 110 . 3 1 1 A 18 18 LEU HA H 18 4.351 3.528 0.823 1
1 120 . 3 1 1 A 19 19 SER H H 19 8.137 7.827 0.310 1
1 121 . 3 1 1 A 19 19 SER HA H 19 4.383 4.185 0.198 1
1 124 . 3 1 1 A 20 20 LYS H H 20 8.226 7.486 0.740 1
1 125 . 3 1 1 A 20 20 LYS HA H 20 4.296 4.231 0.065 1
1 134 . 3 1 1 A 21 21 HIS H H 21 8.491 7.746 0.745 1
1 135 . 3 1 1 A 21 21 HIS HA H 21 4.714 4.457 0.257 1
1 140 . 3 1 1 A 22 22 ILE H H 22 8.215 7.550 0.665 1
1 141 . 3 1 1 A 22 22 ILE HA H 22 4.176 3.750 0.426 1
1 151 . 3 1 1 A 23 23 LYS H H 23 8.548 7.855 0.693 1
1 152 . 3 1 1 A 23 23 LYS HA H 23 4.374 4.171 0.203 1
1 161 . 3 1 1 A 24 24 THR H H 24 8.152 7.530 0.622 1
1 162 . 3 1 1 A 24 24 THR HA H 24 4.286 4.348 -0.062 1
1 167 . 3 1 1 A 25 25 ALA H H 25 8.315 8.061 0.254 1
1 168 . 3 1 1 A 25 25 ALA HA H 25 4.307 4.748 -0.441 1
1 172 . 3 1 1 A 26 26 PHE H H 26 8.176 8.732 -0.556 1
1 173 . 3 1 1 A 26 26 PHE HA H 26 4.639 5.063 -0.424 1
1 181 . 3 1 1 A 27 27 ILE H H 27 8.063 8.268 -0.205 1
1 182 . 3 1 1 A 27 27 ILE HA H 27 4.141 4.669 -0.528 1
1 189 . 3 1 1 A 28 28 VAL H H 28 8.306 8.185 0.121 1
1 190 . 3 1 1 A 28 28 VAL HA H 28 4.061 4.077 -0.016 1
1 198 . 3 1 1 A 29 29 VAL H H 29 8.298 7.932 0.366 1
1 199 . 3 1 1 A 29 29 VAL HA H 29 4.084 4.353 -0.269 1
1 207 . 3 1 1 A 30 30 ALA H H 30 8.426 8.073 0.353 1
1 208 . 3 1 1 A 30 30 ALA HA H 30 4.359 4.443 -0.084 1
1 212 . 3 1 1 A 31 31 LEU H H 31 8.336 7.763 0.573 1
1 213 . 3 1 1 A 31 31 LEU HA H 31 4.354 4.523 -0.169 1
1 8 . 4 1 1 A 2 2 ALA H H 2 8.459 7.769 0.690 1
1 9 . 4 1 1 A 2 2 ALA HA H 2 4.342 4.471 -0.129 1
1 13 . 4 1 1 A 3 3 PHE H H 3 8.094 7.539 0.555 1
1 14 . 4 1 1 A 3 3 PHE HA H 3 4.570 4.502 0.068 1
1 21 . 4 1 1 A 4 4 ALA H H 4 8.276 5.815 2.461 1
1 22 . 4 1 1 A 4 4 ALA HA H 4 4.310 4.144 0.166 1
1 26 . 4 1 1 A 5 5 CYS H H 5 8.362 7.871 0.491 1
1 27 . 4 1 1 A 5 5 CYS HA H 5 4.722 3.967 0.755 1
1 30 . 4 1 1 A 6 6 PRO HA H 6 4.412 4.293 0.119 1
1 37 . 4 1 1 A 7 7 ALA H H 7 8.376 7.808 0.568 1
1 38 . 4 1 1 A 7 7 ALA HA H 7 4.312 3.846 0.466 1
1 42 . 4 1 1 A 8 8 CYS H H 8 8.370 7.813 0.557 1
1 43 . 4 1 1 A 8 8 CYS HA H 8 4.762 4.685 0.077 1
1 46 . 4 1 1 A 9 9 PRO HA H 9 4.409 4.728 -0.319 1
1 53 . 4 1 1 A 10 10 LYS H H 10 8.383 8.795 -0.412 1
1 54 . 4 1 1 A 10 10 LYS HA H 10 4.220 4.504 -0.284 1
1 63 . 4 1 1 A 11 11 ARG H H 11 8.266 8.008 0.258 1
1 64 . 4 1 1 A 11 11 ARG HA H 11 4.279 4.221 0.058 1
1 72 . 4 1 1 A 12 12 PHE H H 12 8.300 8.296 0.004 1
1 73 . 4 1 1 A 12 12 PHE HA H 12 4.643 4.143 0.500 1
1 81 . 4 1 1 A 13 13 MET H H 13 8.232 8.512 -0.280 1
1 82 . 4 1 1 A 13 13 MET HA H 13 4.457 4.428 0.029 1
1 87 . 4 1 1 A 14 14 ARG H H 14 8.394 7.730 0.664 1
1 88 . 4 1 1 A 14 14 ARG HA H 14 4.319 4.329 -0.010 1
1 96 . 4 1 1 A 15 15 SER H H 15 8.448 8.146 0.302 1
1 97 . 4 1 1 A 15 15 SER HA H 15 4.435 4.181 0.254 1
1 100 . 4 1 1 A 16 16 ASP H H 16 8.541 8.081 0.460 1
1 101 . 4 1 1 A 16 16 ASP HA H 16 4.704 4.346 0.358 1
1 104 . 4 1 1 A 17 17 ALA H H 17 8.239 8.001 0.238 1
1 105 . 4 1 1 A 17 17 ALA HA H 17 4.273 4.337 -0.064 1
1 109 . 4 1 1 A 18 18 LEU H H 18 8.148 7.791 0.357 1
1 110 . 4 1 1 A 18 18 LEU HA H 18 4.351 4.509 -0.158 1
1 120 . 4 1 1 A 19 19 SER H H 19 8.137 7.998 0.139 1
1 121 . 4 1 1 A 19 19 SER HA H 19 4.383 4.569 -0.186 1
1 124 . 4 1 1 A 20 20 LYS H H 20 8.226 7.944 0.282 1
1 125 . 4 1 1 A 20 20 LYS HA H 20 4.296 4.435 -0.139 1
1 134 . 4 1 1 A 21 21 HIS H H 21 8.491 8.288 0.203 1
1 135 . 4 1 1 A 21 21 HIS HA H 21 4.714 4.879 -0.165 1
1 140 . 4 1 1 A 22 22 ILE H H 22 8.215 7.495 0.720 1
1 141 . 4 1 1 A 22 22 ILE HA H 22 4.176 4.038 0.138 1
1 151 . 4 1 1 A 23 23 LYS H H 23 8.548 8.107 0.441 1
1 152 . 4 1 1 A 23 23 LYS HA H 23 4.374 4.220 0.154 1
1 161 . 4 1 1 A 24 24 THR H H 24 8.152 7.444 0.708 1
1 162 . 4 1 1 A 24 24 THR HA H 24 4.286 4.294 -0.008 1
1 167 . 4 1 1 A 25 25 ALA H H 25 8.315 8.704 -0.389 1
1 168 . 4 1 1 A 25 25 ALA HA H 25 4.307 4.530 -0.223 1
1 172 . 4 1 1 A 26 26 PHE H H 26 8.176 8.258 -0.082 1
1 173 . 4 1 1 A 26 26 PHE HA H 26 4.639 5.145 -0.506 1
1 181 . 4 1 1 A 27 27 ILE H H 27 8.063 8.324 -0.261 1
1 182 . 4 1 1 A 27 27 ILE HA H 27 4.141 4.617 -0.476 1
1 189 . 4 1 1 A 28 28 VAL H H 28 8.306 8.297 0.009 1
1 190 . 4 1 1 A 28 28 VAL HA H 28 4.061 4.118 -0.057 1
1 198 . 4 1 1 A 29 29 VAL H H 29 8.298 7.828 0.470 1
1 199 . 4 1 1 A 29 29 VAL HA H 29 4.084 4.433 -0.349 1
1 207 . 4 1 1 A 30 30 ALA H H 30 8.426 7.977 0.449 1
1 208 . 4 1 1 A 30 30 ALA HA H 30 4.359 4.611 -0.252 1
1 212 . 4 1 1 A 31 31 LEU H H 31 8.336 7.536 0.800 1
1 213 . 4 1 1 A 31 31 LEU HA H 31 4.354 4.213 0.141 1
1 8 . 5 1 1 A 2 2 ALA H H 2 8.459 8.962 -0.503 1
1 9 . 5 1 1 A 2 2 ALA HA H 2 4.342 4.396 -0.054 1
1 13 . 5 1 1 A 3 3 PHE H H 3 8.094 7.638 0.456 1
1 14 . 5 1 1 A 3 3 PHE HA H 3 4.570 4.858 -0.288 1
1 21 . 5 1 1 A 4 4 ALA H H 4 8.276 6.170 2.106 1
1 22 . 5 1 1 A 4 4 ALA HA H 4 4.310 3.901 0.409 1
1 26 . 5 1 1 A 5 5 CYS H H 5 8.362 7.742 0.620 1
1 27 . 5 1 1 A 5 5 CYS HA H 5 4.722 3.930 0.792 1
1 30 . 5 1 1 A 6 6 PRO HA H 6 4.412 4.315 0.097 1
1 37 . 5 1 1 A 7 7 ALA H H 7 8.376 7.752 0.624 1
1 38 . 5 1 1 A 7 7 ALA HA H 7 4.312 3.802 0.510 1
1 42 . 5 1 1 A 8 8 CYS H H 8 8.370 7.690 0.680 1
1 43 . 5 1 1 A 8 8 CYS HA H 8 4.762 4.701 0.061 1
1 46 . 5 1 1 A 9 9 PRO HA H 9 4.409 4.740 -0.331 1
1 53 . 5 1 1 A 10 10 LYS H H 10 8.383 8.751 -0.368 1
1 54 . 5 1 1 A 10 10 LYS HA H 10 4.220 4.714 -0.494 1
1 63 . 5 1 1 A 11 11 ARG H H 11 8.266 8.137 0.129 1
1 64 . 5 1 1 A 11 11 ARG HA H 11 4.279 4.654 -0.375 1
1 72 . 5 1 1 A 12 12 PHE H H 12 8.300 8.279 0.021 1
1 73 . 5 1 1 A 12 12 PHE HA H 12 4.643 4.165 0.478 1
1 81 . 5 1 1 A 13 13 MET H H 13 8.232 8.450 -0.218 1
1 82 . 5 1 1 A 13 13 MET HA H 13 4.457 4.220 0.237 1
1 87 . 5 1 1 A 14 14 ARG H H 14 8.394 7.771 0.623 1
1 88 . 5 1 1 A 14 14 ARG HA H 14 4.319 4.073 0.246 1
1 96 . 5 1 1 A 15 15 SER H H 15 8.448 7.672 0.776 1
1 97 . 5 1 1 A 15 15 SER HA H 15 4.435 4.217 0.218 1
1 100 . 5 1 1 A 16 16 ASP H H 16 8.541 7.613 0.928 1
1 101 . 5 1 1 A 16 16 ASP HA H 16 4.704 4.380 0.324 1
1 104 . 5 1 1 A 17 17 ALA H H 17 8.239 8.037 0.202 1
1 105 . 5 1 1 A 17 17 ALA HA H 17 4.273 4.309 -0.036 1
1 109 . 5 1 1 A 18 18 LEU H H 18 8.148 7.807 0.341 1
1 110 . 5 1 1 A 18 18 LEU HA H 18 4.351 4.442 -0.091 1
1 120 . 5 1 1 A 19 19 SER H H 19 8.137 8.057 0.080 1
1 121 . 5 1 1 A 19 19 SER HA H 19 4.383 4.611 -0.228 1
1 124 . 5 1 1 A 20 20 LYS H H 20 8.226 7.613 0.613 1
1 125 . 5 1 1 A 20 20 LYS HA H 20 4.296 4.214 0.082 1
1 134 . 5 1 1 A 21 21 HIS H H 21 8.491 7.782 0.709 1
1 135 . 5 1 1 A 21 21 HIS HA H 21 4.714 4.918 -0.204 1
1 140 . 5 1 1 A 22 22 ILE H H 22 8.215 7.784 0.431 1
1 141 . 5 1 1 A 22 22 ILE HA H 22 4.176 3.747 0.429 1
1 151 . 5 1 1 A 23 23 LYS H H 23 8.548 7.584 0.964 1
1 152 . 5 1 1 A 23 23 LYS HA H 23 4.374 4.250 0.124 1
1 161 . 5 1 1 A 24 24 THR H H 24 8.152 7.447 0.705 1
1 162 . 5 1 1 A 24 24 THR HA H 24 4.286 4.306 -0.020 1
1 167 . 5 1 1 A 25 25 ALA H H 25 8.315 8.691 -0.376 1
1 168 . 5 1 1 A 25 25 ALA HA H 25 4.307 4.676 -0.369 1
1 172 . 5 1 1 A 26 26 PHE H H 26 8.176 8.738 -0.562 1
1 173 . 5 1 1 A 26 26 PHE HA H 26 4.639 5.137 -0.498 1
1 181 . 5 1 1 A 27 27 ILE H H 27 8.063 8.319 -0.256 1
1 182 . 5 1 1 A 27 27 ILE HA H 27 4.141 4.791 -0.650 1
1 189 . 5 1 1 A 28 28 VAL H H 28 8.306 8.247 0.059 1
1 190 . 5 1 1 A 28 28 VAL HA H 28 4.061 4.083 -0.022 1
1 198 . 5 1 1 A 29 29 VAL H H 29 8.298 7.735 0.563 1
1 199 . 5 1 1 A 29 29 VAL HA H 29 4.084 4.487 -0.403 1
1 207 . 5 1 1 A 30 30 ALA H H 30 8.426 8.201 0.225 1
1 208 . 5 1 1 A 30 30 ALA HA H 30 4.359 4.198 0.161 1
1 212 . 5 1 1 A 31 31 LEU H H 31 8.336 8.158 0.178 1
1 213 . 5 1 1 A 31 31 LEU HA H 31 4.354 3.994 0.360 1
1 8 . 6 1 1 A 2 2 ALA H H 2 8.459 8.318 0.141 1
1 9 . 6 1 1 A 2 2 ALA HA H 2 4.342 4.466 -0.124 1
1 13 . 6 1 1 A 3 3 PHE H H 3 8.094 7.268 0.826 1
1 14 . 6 1 1 A 3 3 PHE HA H 3 4.570 4.660 -0.090 1
1 21 . 6 1 1 A 4 4 ALA H H 4 8.276 5.996 2.280 1
1 22 . 6 1 1 A 4 4 ALA HA H 4 4.310 4.098 0.212 1
1 26 . 6 1 1 A 5 5 CYS H H 5 8.362 7.511 0.851 1
1 27 . 6 1 1 A 5 5 CYS HA H 5 4.722 3.945 0.777 1
1 30 . 6 1 1 A 6 6 PRO HA H 6 4.412 4.218 0.194 1
1 37 . 6 1 1 A 7 7 ALA H H 7 8.376 7.837 0.539 1
1 38 . 6 1 1 A 7 7 ALA HA H 7 4.312 3.921 0.391 1
1 42 . 6 1 1 A 8 8 CYS H H 8 8.370 8.670 -0.300 1
1 43 . 6 1 1 A 8 8 CYS HA H 8 4.762 4.243 0.519 1
1 46 . 6 1 1 A 9 9 PRO HA H 9 4.409 4.692 -0.283 1
1 53 . 6 1 1 A 10 10 LYS H H 10 8.383 8.563 -0.180 1
1 54 . 6 1 1 A 10 10 LYS HA H 10 4.220 4.526 -0.306 1
1 63 . 6 1 1 A 11 11 ARG H H 11 8.266 7.998 0.268 1
1 64 . 6 1 1 A 11 11 ARG HA H 11 4.279 4.482 -0.203 1
1 72 . 6 1 1 A 12 12 PHE H H 12 8.300 8.327 -0.027 1
1 73 . 6 1 1 A 12 12 PHE HA H 12 4.643 4.154 0.489 1
1 81 . 6 1 1 A 13 13 MET H H 13 8.232 8.379 -0.147 1
1 82 . 6 1 1 A 13 13 MET HA H 13 4.457 4.164 0.293 1
1 87 . 6 1 1 A 14 14 ARG H H 14 8.394 7.272 1.122 1
1 88 . 6 1 1 A 14 14 ARG HA H 14 4.319 4.118 0.201 1
1 96 . 6 1 1 A 15 15 SER H H 15 8.448 7.695 0.753 1
1 97 . 6 1 1 A 15 15 SER HA H 15 4.435 4.500 -0.065 1
1 100 . 6 1 1 A 16 16 ASP H H 16 8.541 7.721 0.820 1
1 101 . 6 1 1 A 16 16 ASP HA H 16 4.704 4.238 0.466 1
1 104 . 6 1 1 A 17 17 ALA H H 17 8.239 7.299 0.940 1
1 105 . 6 1 1 A 17 17 ALA HA H 17 4.273 4.257 0.016 1
1 109 . 6 1 1 A 18 18 LEU H H 18 8.148 7.640 0.508 1
1 110 . 6 1 1 A 18 18 LEU HA H 18 4.351 4.535 -0.184 1
1 120 . 6 1 1 A 19 19 SER H H 19 8.137 7.698 0.439 1
1 121 . 6 1 1 A 19 19 SER HA H 19 4.383 4.695 -0.312 1
1 124 . 6 1 1 A 20 20 LYS H H 20 8.226 7.351 0.875 1
1 125 . 6 1 1 A 20 20 LYS HA H 20 4.296 4.386 -0.090 1
1 134 . 6 1 1 A 21 21 HIS H H 21 8.491 7.379 1.112 1
1 135 . 6 1 1 A 21 21 HIS HA H 21 4.714 4.871 -0.157 1
1 140 . 6 1 1 A 22 22 ILE H H 22 8.215 7.483 0.732 1
1 141 . 6 1 1 A 22 22 ILE HA H 22 4.176 4.076 0.100 1
1 151 . 6 1 1 A 23 23 LYS H H 23 8.548 7.868 0.680 1
1 152 . 6 1 1 A 23 23 LYS HA H 23 4.374 4.215 0.159 1
1 161 . 6 1 1 A 24 24 THR H H 24 8.152 7.517 0.635 1
1 162 . 6 1 1 A 24 24 THR HA H 24 4.286 4.351 -0.065 1
1 167 . 6 1 1 A 25 25 ALA H H 25 8.315 8.112 0.203 1
1 168 . 6 1 1 A 25 25 ALA HA H 25 4.307 4.735 -0.428 1
1 172 . 6 1 1 A 26 26 PHE H H 26 8.176 8.493 -0.317 1
1 173 . 6 1 1 A 26 26 PHE HA H 26 4.639 5.089 -0.450 1
1 181 . 6 1 1 A 27 27 ILE H H 27 8.063 8.318 -0.255 1
1 182 . 6 1 1 A 27 27 ILE HA H 27 4.141 4.603 -0.462 1
1 189 . 6 1 1 A 28 28 VAL H H 28 8.306 7.985 0.321 1
1 190 . 6 1 1 A 28 28 VAL HA H 28 4.061 4.062 -0.001 1
1 198 . 6 1 1 A 29 29 VAL H H 29 8.298 7.572 0.726 1
1 199 . 6 1 1 A 29 29 VAL HA H 29 4.084 4.411 -0.327 1
1 207 . 6 1 1 A 30 30 ALA H H 30 8.426 7.558 0.868 1
1 208 . 6 1 1 A 30 30 ALA HA H 30 4.359 4.307 0.052 1
1 212 . 6 1 1 A 31 31 LEU H H 31 8.336 8.649 -0.313 1
1 213 . 6 1 1 A 31 31 LEU HA H 31 4.354 4.141 0.213 1
1 8 . 7 1 1 A 2 2 ALA H H 2 8.459 7.753 0.706 1
1 9 . 7 1 1 A 2 2 ALA HA H 2 4.342 4.390 -0.048 1
1 13 . 7 1 1 A 3 3 PHE H H 3 8.094 7.454 0.640 1
1 14 . 7 1 1 A 3 3 PHE HA H 3 4.570 4.641 -0.071 1
1 21 . 7 1 1 A 4 4 ALA H H 4 8.276 5.855 2.421 1
1 22 . 7 1 1 A 4 4 ALA HA H 4 4.310 4.361 -0.051 1
1 26 . 7 1 1 A 5 5 CYS H H 5 8.362 7.543 0.819 1
1 27 . 7 1 1 A 5 5 CYS HA H 5 4.722 3.958 0.764 1
1 30 . 7 1 1 A 6 6 PRO HA H 6 4.412 4.201 0.211 1
1 37 . 7 1 1 A 7 7 ALA H H 7 8.376 7.740 0.636 1
1 38 . 7 1 1 A 7 7 ALA HA H 7 4.312 4.343 -0.031 1
1 42 . 7 1 1 A 8 8 CYS H H 8 8.370 8.227 0.143 1
1 43 . 7 1 1 A 8 8 CYS HA H 8 4.762 4.466 0.296 1
1 46 . 7 1 1 A 9 9 PRO HA H 9 4.409 4.651 -0.242 1
1 53 . 7 1 1 A 10 10 LYS H H 10 8.383 8.070 0.313 1
1 54 . 7 1 1 A 10 10 LYS HA H 10 4.220 4.555 -0.335 1
1 63 . 7 1 1 A 11 11 ARG H H 11 8.266 7.952 0.314 1
1 64 . 7 1 1 A 11 11 ARG HA H 11 4.279 4.483 -0.204 1
1 72 . 7 1 1 A 12 12 PHE H H 12 8.300 8.317 -0.017 1
1 73 . 7 1 1 A 12 12 PHE HA H 12 4.643 4.162 0.481 1
1 81 . 7 1 1 A 13 13 MET H H 13 8.232 8.412 -0.180 1
1 82 . 7 1 1 A 13 13 MET HA H 13 4.457 4.233 0.224 1
1 87 . 7 1 1 A 14 14 ARG H H 14 8.394 7.781 0.613 1
1 88 . 7 1 1 A 14 14 ARG HA H 14 4.319 4.055 0.264 1
1 96 . 7 1 1 A 15 15 SER H H 15 8.448 7.799 0.649 1
1 97 . 7 1 1 A 15 15 SER HA H 15 4.435 4.202 0.233 1
1 100 . 7 1 1 A 16 16 ASP H H 16 8.541 7.370 1.171 1
1 101 . 7 1 1 A 16 16 ASP HA H 16 4.704 4.543 0.161 1
1 104 . 7 1 1 A 17 17 ALA H H 17 8.239 7.712 0.527 1
1 105 . 7 1 1 A 17 17 ALA HA H 17 4.273 4.307 -0.034 1
1 109 . 7 1 1 A 18 18 LEU H H 18 8.148 7.764 0.384 1
1 110 . 7 1 1 A 18 18 LEU HA H 18 4.351 4.408 -0.057 1
1 120 . 7 1 1 A 19 19 SER H H 19 8.137 7.946 0.191 1
1 121 . 7 1 1 A 19 19 SER HA H 19 4.383 4.560 -0.177 1
1 124 . 7 1 1 A 20 20 LYS H H 20 8.226 7.809 0.417 1
1 125 . 7 1 1 A 20 20 LYS HA H 20 4.296 4.153 0.143 1
1 134 . 7 1 1 A 21 21 HIS H H 21 8.491 7.771 0.720 1
1 135 . 7 1 1 A 21 21 HIS HA H 21 4.714 4.651 0.063 1
1 140 . 7 1 1 A 22 22 ILE H H 22 8.215 7.034 1.181 1
1 141 . 7 1 1 A 22 22 ILE HA H 22 4.176 4.207 -0.031 1
1 151 . 7 1 1 A 23 23 LYS H H 23 8.548 8.466 0.082 1
1 152 . 7 1 1 A 23 23 LYS HA H 23 4.374 4.254 0.120 1
1 161 . 7 1 1 A 24 24 THR H H 24 8.152 7.479 0.673 1
1 162 . 7 1 1 A 24 24 THR HA H 24 4.286 4.291 -0.005 1
1 167 . 7 1 1 A 25 25 ALA H H 25 8.315 8.685 -0.370 1
1 168 . 7 1 1 A 25 25 ALA HA H 25 4.307 4.558 -0.251 1
1 172 . 7 1 1 A 26 26 PHE H H 26 8.176 8.344 -0.168 1
1 173 . 7 1 1 A 26 26 PHE HA H 26 4.639 5.144 -0.505 1
1 181 . 7 1 1 A 27 27 ILE H H 27 8.063 8.318 -0.255 1
1 182 . 7 1 1 A 27 27 ILE HA H 27 4.141 4.759 -0.618 1
1 189 . 7 1 1 A 28 28 VAL H H 28 8.306 8.348 -0.042 1
1 190 . 7 1 1 A 28 28 VAL HA H 28 4.061 4.097 -0.036 1
1 198 . 7 1 1 A 29 29 VAL H H 29 8.298 8.278 0.020 1
1 199 . 7 1 1 A 29 29 VAL HA H 29 4.084 4.438 -0.354 1
1 207 . 7 1 1 A 30 30 ALA H H 30 8.426 7.768 0.658 1
1 208 . 7 1 1 A 30 30 ALA HA H 30 4.359 4.919 -0.560 1
1 212 . 7 1 1 A 31 31 LEU H H 31 8.336 8.691 -0.355 1
1 213 . 7 1 1 A 31 31 LEU HA H 31 4.354 3.931 0.423 1
1 8 . 8 1 1 A 2 2 ALA H H 2 8.459 8.518 -0.059 1
1 9 . 8 1 1 A 2 2 ALA HA H 2 4.342 4.604 -0.262 1
1 13 . 8 1 1 A 3 3 PHE H H 3 8.094 6.970 1.124 1
1 14 . 8 1 1 A 3 3 PHE HA H 3 4.570 3.822 0.748 1
1 21 . 8 1 1 A 4 4 ALA H H 4 8.276 7.620 0.656 1
1 22 . 8 1 1 A 4 4 ALA HA H 4 4.310 4.132 0.178 1
1 26 . 8 1 1 A 5 5 CYS H H 5 8.362 7.764 0.598 1
1 27 . 8 1 1 A 5 5 CYS HA H 5 4.722 4.249 0.473 1
1 30 . 8 1 1 A 6 6 PRO HA H 6 4.412 4.188 0.224 1
1 37 . 8 1 1 A 7 7 ALA H H 7 8.376 7.426 0.950 1
1 38 . 8 1 1 A 7 7 ALA HA H 7 4.312 4.520 -0.208 1
1 42 . 8 1 1 A 8 8 CYS H H 8 8.370 8.746 -0.376 1
1 43 . 8 1 1 A 8 8 CYS HA H 8 4.762 4.711 0.051 1
1 46 . 8 1 1 A 9 9 PRO HA H 9 4.409 4.655 -0.246 1
1 53 . 8 1 1 A 10 10 LYS H H 10 8.383 8.177 0.206 1
1 54 . 8 1 1 A 10 10 LYS HA H 10 4.220 4.517 -0.297 1
1 63 . 8 1 1 A 11 11 ARG H H 11 8.266 7.912 0.354 1
1 64 . 8 1 1 A 11 11 ARG HA H 11 4.279 4.456 -0.177 1
1 72 . 8 1 1 A 12 12 PHE H H 12 8.300 8.300 0.000 1
1 73 . 8 1 1 A 12 12 PHE HA H 12 4.643 4.154 0.489 1
1 81 . 8 1 1 A 13 13 MET H H 13 8.232 8.424 -0.192 1
1 82 . 8 1 1 A 13 13 MET HA H 13 4.457 4.354 0.103 1
1 87 . 8 1 1 A 14 14 ARG H H 14 8.394 7.367 1.027 1
1 88 . 8 1 1 A 14 14 ARG HA H 14 4.319 4.260 0.059 1
1 96 . 8 1 1 A 15 15 SER H H 15 8.448 7.875 0.573 1
1 97 . 8 1 1 A 15 15 SER HA H 15 4.435 4.206 0.229 1
1 100 . 8 1 1 A 16 16 ASP H H 16 8.541 7.897 0.644 1
1 101 . 8 1 1 A 16 16 ASP HA H 16 4.704 4.570 0.134 1
1 104 . 8 1 1 A 17 17 ALA H H 17 8.239 7.907 0.332 1
1 105 . 8 1 1 A 17 17 ALA HA H 17 4.273 4.389 -0.116 1
1 109 . 8 1 1 A 18 18 LEU H H 18 8.148 7.685 0.463 1
1 110 . 8 1 1 A 18 18 LEU HA H 18 4.351 4.388 -0.037 1
1 120 . 8 1 1 A 19 19 SER H H 19 8.137 8.035 0.102 1
1 121 . 8 1 1 A 19 19 SER HA H 19 4.383 4.651 -0.268 1
1 124 . 8 1 1 A 20 20 LYS H H 20 8.226 8.178 0.048 1
1 125 . 8 1 1 A 20 20 LYS HA H 20 4.296 4.451 -0.155 1
1 134 . 8 1 1 A 21 21 HIS H H 21 8.491 7.891 0.600 1
1 135 . 8 1 1 A 21 21 HIS HA H 21 4.714 4.923 -0.209 1
1 140 . 8 1 1 A 22 22 ILE H H 22 8.215 7.577 0.638 1
1 141 . 8 1 1 A 22 22 ILE HA H 22 4.176 3.943 0.233 1
1 151 . 8 1 1 A 23 23 LYS H H 23 8.548 7.700 0.848 1
1 152 . 8 1 1 A 23 23 LYS HA H 23 4.374 4.298 0.076 1
1 161 . 8 1 1 A 24 24 THR H H 24 8.152 7.419 0.733 1
1 162 . 8 1 1 A 24 24 THR HA H 24 4.286 4.304 -0.018 1
1 167 . 8 1 1 A 25 25 ALA H H 25 8.315 8.683 -0.368 1
1 168 . 8 1 1 A 25 25 ALA HA H 25 4.307 4.610 -0.303 1
1 172 . 8 1 1 A 26 26 PHE H H 26 8.176 8.356 -0.180 1
1 173 . 8 1 1 A 26 26 PHE HA H 26 4.639 5.142 -0.503 1
1 181 . 8 1 1 A 27 27 ILE H H 27 8.063 8.236 -0.173 1
1 182 . 8 1 1 A 27 27 ILE HA H 27 4.141 4.808 -0.667 1
1 189 . 8 1 1 A 28 28 VAL H H 28 8.306 8.342 -0.036 1
1 190 . 8 1 1 A 28 28 VAL HA H 28 4.061 4.113 -0.052 1
1 198 . 8 1 1 A 29 29 VAL H H 29 8.298 7.781 0.517 1
1 199 . 8 1 1 A 29 29 VAL HA H 29 4.084 4.442 -0.358 1
1 207 . 8 1 1 A 30 30 ALA H H 30 8.426 7.657 0.769 1
1 208 . 8 1 1 A 30 30 ALA HA H 30 4.359 4.964 -0.605 1
1 212 . 8 1 1 A 31 31 LEU H H 31 8.336 9.403 -1.067 1
1 213 . 8 1 1 A 31 31 LEU HA H 31 4.354 4.072 0.282 1
1 8 . 9 1 1 A 2 2 ALA H H 2 8.459 8.408 0.051 1
1 9 . 9 1 1 A 2 2 ALA HA H 2 4.342 4.410 -0.068 1
1 13 . 9 1 1 A 3 3 PHE H H 3 8.094 7.652 0.442 1
1 14 . 9 1 1 A 3 3 PHE HA H 3 4.570 4.510 0.060 1
1 21 . 9 1 1 A 4 4 ALA H H 4 8.276 8.346 -0.070 1
1 22 . 9 1 1 A 4 4 ALA HA H 4 4.310 4.167 0.143 1
1 26 . 9 1 1 A 5 5 CYS H H 5 8.362 8.026 0.336 1
1 27 . 9 1 1 A 5 5 CYS HA H 5 4.722 4.448 0.274 1
1 30 . 9 1 1 A 6 6 PRO HA H 6 4.412 4.560 -0.148 1
1 37 . 9 1 1 A 7 7 ALA H H 7 8.376 8.269 0.107 1
1 38 . 9 1 1 A 7 7 ALA HA H 7 4.312 4.656 -0.344 1
1 42 . 9 1 1 A 8 8 CYS H H 8 8.370 8.593 -0.223 1
1 43 . 9 1 1 A 8 8 CYS HA H 8 4.762 4.224 0.538 1
1 46 . 9 1 1 A 9 9 PRO HA H 9 4.409 4.708 -0.299 1
1 53 . 9 1 1 A 10 10 LYS H H 10 8.383 8.575 -0.192 1
1 54 . 9 1 1 A 10 10 LYS HA H 10 4.220 4.598 -0.378 1
1 63 . 9 1 1 A 11 11 ARG H H 11 8.266 8.109 0.157 1
1 64 . 9 1 1 A 11 11 ARG HA H 11 4.279 4.641 -0.362 1
1 72 . 9 1 1 A 12 12 PHE H H 12 8.300 8.258 0.042 1
1 73 . 9 1 1 A 12 12 PHE HA H 12 4.643 4.152 0.491 1
1 81 . 9 1 1 A 13 13 MET H H 13 8.232 8.431 -0.199 1
1 82 . 9 1 1 A 13 13 MET HA H 13 4.457 4.165 0.292 1
1 87 . 9 1 1 A 14 14 ARG H H 14 8.394 7.869 0.525 1
1 88 . 9 1 1 A 14 14 ARG HA H 14 4.319 4.140 0.179 1
1 96 . 9 1 1 A 15 15 SER H H 15 8.448 7.939 0.509 1
1 97 . 9 1 1 A 15 15 SER HA H 15 4.435 4.236 0.199 1
1 100 . 9 1 1 A 16 16 ASP H H 16 8.541 7.757 0.784 1
1 101 . 9 1 1 A 16 16 ASP HA H 16 4.704 4.416 0.288 1
1 104 . 9 1 1 A 17 17 ALA H H 17 8.239 7.732 0.507 1
1 105 . 9 1 1 A 17 17 ALA HA H 17 4.273 4.303 -0.030 1
1 109 . 9 1 1 A 18 18 LEU H H 18 8.148 7.775 0.373 1
1 110 . 9 1 1 A 18 18 LEU HA H 18 4.351 4.373 -0.022 1
1 120 . 9 1 1 A 19 19 SER H H 19 8.137 8.050 0.087 1
1 121 . 9 1 1 A 19 19 SER HA H 19 4.383 4.564 -0.181 1
1 124 . 9 1 1 A 20 20 LYS H H 20 8.226 7.742 0.484 1
1 125 . 9 1 1 A 20 20 LYS HA H 20 4.296 4.412 -0.116 1
1 134 . 9 1 1 A 21 21 HIS H H 21 8.491 7.562 0.929 1
1 135 . 9 1 1 A 21 21 HIS HA H 21 4.714 4.952 -0.238 1
1 140 . 9 1 1 A 22 22 ILE H H 22 8.215 7.852 0.363 1
1 141 . 9 1 1 A 22 22 ILE HA H 22 4.176 3.607 0.569 1
1 151 . 9 1 1 A 23 23 LYS H H 23 8.548 7.347 1.201 1
1 152 . 9 1 1 A 23 23 LYS HA H 23 4.374 4.239 0.135 1
1 161 . 9 1 1 A 24 24 THR H H 24 8.152 7.450 0.702 1
1 162 . 9 1 1 A 24 24 THR HA H 24 4.286 4.302 -0.016 1
1 167 . 9 1 1 A 25 25 ALA H H 25 8.315 8.697 -0.382 1
1 168 . 9 1 1 A 25 25 ALA HA H 25 4.307 4.657 -0.350 1
1 172 . 9 1 1 A 26 26 PHE H H 26 8.176 8.738 -0.562 1
1 173 . 9 1 1 A 26 26 PHE HA H 26 4.639 5.145 -0.506 1
1 181 . 9 1 1 A 27 27 ILE H H 27 8.063 8.227 -0.164 1
1 182 . 9 1 1 A 27 27 ILE HA H 27 4.141 4.804 -0.663 1
1 189 . 9 1 1 A 28 28 VAL H H 28 8.306 8.360 -0.054 1
1 190 . 9 1 1 A 28 28 VAL HA H 28 4.061 4.103 -0.042 1
1 198 . 9 1 1 A 29 29 VAL H H 29 8.298 7.984 0.314 1
1 199 . 9 1 1 A 29 29 VAL HA H 29 4.084 4.470 -0.386 1
1 207 . 9 1 1 A 30 30 ALA H H 30 8.426 7.483 0.943 1
1 208 . 9 1 1 A 30 30 ALA HA H 30 4.359 4.673 -0.314 1
1 212 . 9 1 1 A 31 31 LEU H H 31 8.336 8.433 -0.097 1
1 213 . 9 1 1 A 31 31 LEU HA H 31 4.354 4.879 -0.525 1
1 8 . 10 1 1 A 2 2 ALA H H 2 8.459 8.388 0.071 1
1 9 . 10 1 1 A 2 2 ALA HA H 2 4.342 4.292 0.050 1
1 13 . 10 1 1 A 3 3 PHE H H 3 8.094 7.957 0.137 1
1 14 . 10 1 1 A 3 3 PHE HA H 3 4.570 4.636 -0.066 1
1 21 . 10 1 1 A 4 4 ALA H H 4 8.276 7.000 1.276 1
1 22 . 10 1 1 A 4 4 ALA HA H 4 4.310 4.255 0.055 1
1 26 . 10 1 1 A 5 5 CYS H H 5 8.362 8.205 0.157 1
1 27 . 10 1 1 A 5 5 CYS HA H 5 4.722 4.360 0.362 1
1 30 . 10 1 1 A 6 6 PRO HA H 6 4.412 4.095 0.317 1
1 37 . 10 1 1 A 7 7 ALA H H 7 8.376 7.218 1.158 1
1 38 . 10 1 1 A 7 7 ALA HA H 7 4.312 4.280 0.032 1
1 42 . 10 1 1 A 8 8 CYS H H 8 8.370 8.032 0.338 1
1 43 . 10 1 1 A 8 8 CYS HA H 8 4.762 5.021 -0.259 1
1 46 . 10 1 1 A 9 9 PRO HA H 9 4.409 4.718 -0.309 1
1 53 . 10 1 1 A 10 10 LYS H H 10 8.383 8.524 -0.141 1
1 54 . 10 1 1 A 10 10 LYS HA H 10 4.220 4.569 -0.349 1
1 63 . 10 1 1 A 11 11 ARG H H 11 8.266 8.103 0.163 1
1 64 . 10 1 1 A 11 11 ARG HA H 11 4.279 4.637 -0.358 1
1 72 . 10 1 1 A 12 12 PHE H H 12 8.300 8.327 -0.027 1
1 73 . 10 1 1 A 12 12 PHE HA H 12 4.643 4.165 0.478 1
1 81 . 10 1 1 A 13 13 MET H H 13 8.232 8.449 -0.217 1
1 82 . 10 1 1 A 13 13 MET HA H 13 4.457 4.209 0.248 1
1 87 . 10 1 1 A 14 14 ARG H H 14 8.394 7.730 0.664 1
1 88 . 10 1 1 A 14 14 ARG HA H 14 4.319 4.166 0.153 1
1 96 . 10 1 1 A 15 15 SER H H 15 8.448 8.067 0.381 1
1 97 . 10 1 1 A 15 15 SER HA H 15 4.435 4.236 0.199 1
1 100 . 10 1 1 A 16 16 ASP H H 16 8.541 7.786 0.755 1
1 101 . 10 1 1 A 16 16 ASP HA H 16 4.704 4.405 0.299 1
1 104 . 10 1 1 A 17 17 ALA H H 17 8.239 7.766 0.473 1
1 105 . 10 1 1 A 17 17 ALA HA H 17 4.273 4.315 -0.042 1
1 109 . 10 1 1 A 18 18 LEU H H 18 8.148 7.564 0.584 1
1 110 . 10 1 1 A 18 18 LEU HA H 18 4.351 4.205 0.146 1
1 120 . 10 1 1 A 19 19 SER H H 19 8.137 7.920 0.217 1
1 121 . 10 1 1 A 19 19 SER HA H 19 4.383 4.532 -0.149 1
1 124 . 10 1 1 A 20 20 LYS H H 20 8.226 7.419 0.807 1
1 125 . 10 1 1 A 20 20 LYS HA H 20 4.296 4.221 0.075 1
1 134 . 10 1 1 A 21 21 HIS H H 21 8.491 7.634 0.857 1
1 135 . 10 1 1 A 21 21 HIS HA H 21 4.714 4.838 -0.124 1
1 140 . 10 1 1 A 22 22 ILE H H 22 8.215 7.460 0.755 1
1 141 . 10 1 1 A 22 22 ILE HA H 22 4.176 3.974 0.202 1
1 151 . 10 1 1 A 23 23 LYS H H 23 8.548 7.561 0.987 1
1 152 . 10 1 1 A 23 23 LYS HA H 23 4.374 4.161 0.213 1
1 161 . 10 1 1 A 24 24 THR H H 24 8.152 7.463 0.689 1
1 162 . 10 1 1 A 24 24 THR HA H 24 4.286 4.346 -0.060 1
1 167 . 10 1 1 A 25 25 ALA H H 25 8.315 8.146 0.169 1
1 168 . 10 1 1 A 25 25 ALA HA H 25 4.307 4.728 -0.421 1
1 172 . 10 1 1 A 26 26 PHE H H 26 8.176 8.569 -0.393 1
1 173 . 10 1 1 A 26 26 PHE HA H 26 4.639 5.080 -0.441 1
1 181 . 10 1 1 A 27 27 ILE H H 27 8.063 8.261 -0.198 1
1 182 . 10 1 1 A 27 27 ILE HA H 27 4.141 4.647 -0.506 1
1 189 . 10 1 1 A 28 28 VAL H H 28 8.306 8.066 0.240 1
1 190 . 10 1 1 A 28 28 VAL HA H 28 4.061 4.048 0.013 1
1 198 . 10 1 1 A 29 29 VAL H H 29 8.298 7.816 0.482 1
1 199 . 10 1 1 A 29 29 VAL HA H 29 4.084 4.453 -0.369 1
1 207 . 10 1 1 A 30 30 ALA H H 30 8.426 7.934 0.492 1
1 208 . 10 1 1 A 30 30 ALA HA H 30 4.359 4.182 0.177 1
1 212 . 10 1 1 A 31 31 LEU H H 31 8.336 7.953 0.383 1
1 213 . 10 1 1 A 31 31 LEU HA H 31 4.354 4.121 0.233 1
stop_
loop_
_SPARTA_output.Data_ID
_SPARTA_output.Assigned_chem_shift_list_ID
_SPARTA_output.Conformer_ID
_SPARTA_output.Entity_ID
_SPARTA_output.Data_type
_SPARTA_output.Data_atom
_SPARTA_output.Data_num_shifts
_SPARTA_output.Data_value
_SPARTA_output.Entity_delta_chem_shifts_ID
1 1 1 1 "RMS(OBS, PRED)" C 0 0.000 1
2 1 1 1 "RMS(OBS, PRED)" CA 0 0.000 1
3 1 1 1 "RMS(OBS, PRED)" CB 0 0.000 1
4 1 1 1 "RMS(OBS, PRED)" H 28 0.529 1
5 1 1 1 "RMS(OBS, PRED)" HA 30 0.346 1
6 1 1 1 "RMS(OBS, PRED)" N 0 0.000 1
7 1 2 1 "RMS(OBS, PRED)" C 0 0.000 1
8 1 2 1 "RMS(OBS, PRED)" CA 0 0.000 1
9 1 2 1 "RMS(OBS, PRED)" CB 0 0.000 1
10 1 2 1 "RMS(OBS, PRED)" H 28 0.538 1
11 1 2 1 "RMS(OBS, PRED)" HA 30 0.311 1
12 1 2 1 "RMS(OBS, PRED)" N 0 0.000 1
13 1 3 1 "RMS(OBS, PRED)" C 0 0.000 1
14 1 3 1 "RMS(OBS, PRED)" CA 0 0.000 1
15 1 3 1 "RMS(OBS, PRED)" CB 0 0.000 1
16 1 3 1 "RMS(OBS, PRED)" H 28 0.510 1
17 1 3 1 "RMS(OBS, PRED)" HA 30 0.352 1
18 1 3 1 "RMS(OBS, PRED)" N 0 0.000 1
19 1 4 1 "RMS(OBS, PRED)" C 0 0.000 1
20 1 4 1 "RMS(OBS, PRED)" CA 0 0.000 1
21 1 4 1 "RMS(OBS, PRED)" CB 0 0.000 1
22 1 4 1 "RMS(OBS, PRED)" H 28 0.655 1
23 1 4 1 "RMS(OBS, PRED)" HA 30 0.287 1
24 1 4 1 "RMS(OBS, PRED)" N 0 0.000 1
25 1 5 1 "RMS(OBS, PRED)" C 0 0.000 1
26 1 5 1 "RMS(OBS, PRED)" CA 0 0.000 1
27 1 5 1 "RMS(OBS, PRED)" CB 0 0.000 1
28 1 5 1 "RMS(OBS, PRED)" H 28 0.660 1
29 1 5 1 "RMS(OBS, PRED)" HA 30 0.351 1
30 1 5 1 "RMS(OBS, PRED)" N 0 0.000 1
31 1 6 1 "RMS(OBS, PRED)" C 0 0.000 1
32 1 6 1 "RMS(OBS, PRED)" CA 0 0.000 1
33 1 6 1 "RMS(OBS, PRED)" CB 0 0.000 1
34 1 6 1 "RMS(OBS, PRED)" H 28 0.771 1
35 1 6 1 "RMS(OBS, PRED)" HA 30 0.316 1
36 1 6 1 "RMS(OBS, PRED)" N 0 0.000 1
37 1 7 1 "RMS(OBS, PRED)" C 0 0.000 1
38 1 7 1 "RMS(OBS, PRED)" CA 0 0.000 1
39 1 7 1 "RMS(OBS, PRED)" CB 0 0.000 1
40 1 7 1 "RMS(OBS, PRED)" H 28 0.722 1
41 1 7 1 "RMS(OBS, PRED)" HA 30 0.309 1
42 1 7 1 "RMS(OBS, PRED)" N 0 0.000 1
43 1 8 1 "RMS(OBS, PRED)" C 0 0.000 1
44 1 8 1 "RMS(OBS, PRED)" CA 0 0.000 1
45 1 8 1 "RMS(OBS, PRED)" CB 0 0.000 1
46 1 8 1 "RMS(OBS, PRED)" H 28 0.598 1
47 1 8 1 "RMS(OBS, PRED)" HA 30 0.325 1
48 1 8 1 "RMS(OBS, PRED)" N 0 0.000 1
49 1 9 1 "RMS(OBS, PRED)" C 0 0.000 1
50 1 9 1 "RMS(OBS, PRED)" CA 0 0.000 1
51 1 9 1 "RMS(OBS, PRED)" CB 0 0.000 1
52 1 9 1 "RMS(OBS, PRED)" H 28 0.498 1
53 1 9 1 "RMS(OBS, PRED)" HA 30 0.330 1
54 1 9 1 "RMS(OBS, PRED)" N 0 0.000 1
55 1 10 1 "RMS(OBS, PRED)" C 0 0.000 1
56 1 10 1 "RMS(OBS, PRED)" CA 0 0.000 1
57 1 10 1 "RMS(OBS, PRED)" CB 0 0.000 1
58 1 10 1 "RMS(OBS, PRED)" H 28 0.587 1
59 1 10 1 "RMS(OBS, PRED)" HA 30 0.269 1
60 1 10 1 "RMS(OBS, PRED)" N 0 0.000 1
stop_
save_
save_delta_chem_shifts_average
_Entity_delta_chem_shifts.Sf_category delta_chem_shifts
_Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts_average
_Entity_delta_chem_shifts.Conformer_type "average"
_Entity_delta_chem_shifts.ID 2
_Entity_delta_chem_shifts.Details
;
This saveframe contains the averaged SPARTA chemical shift over all the models used.
;
loop_
_Delta_CS.Assigned_chem_shift_list_ID
_Delta_CS.Atom_chem_shift_ID
_Delta_CS.Assembly_atom_ID
_Delta_CS.Entity_assembly_ID
_Delta_CS.Entity_ID
_Delta_CS.PDB_asym_ID
_Delta_CS.Comp_index_ID
_Delta_CS.Seq_ID
_Delta_CS.Comp_ID
_Delta_CS.Atom_ID
_Delta_CS.Atom_type
_Delta_CS.Auth_seq_ID
_Delta_CS.Original_CS_value
_Delta_CS.Sparta_CS_value
_Delta_CS.Delta_CS_value
_Delta_CS.Entity_delta_chem_shifts_ID
1 8 . 1 1 A 2 2 ALA H H 2 8.459 8.492 -0.033 2
1 9 . 1 1 A 2 2 ALA HA H 2 4.342 4.481 -0.139 2
1 13 . 1 1 A 3 3 PHE H H 3 8.094 7.623 0.471 2
1 14 . 1 1 A 3 3 PHE HA H 3 4.570 4.505 0.066 2
1 21 . 1 1 A 4 4 ALA H H 4 8.276 6.912 1.364 2
1 22 . 1 1 A 4 4 ALA HA H 4 4.310 4.178 0.132 2
1 26 . 1 1 A 5 5 CYS H H 5 8.362 7.809 0.553 2
1 27 . 1 1 A 5 5 CYS HA H 5 4.722 4.114 0.608 2
1 30 . 1 1 A 6 6 PRO HA H 6 4.412 4.242 0.171 2
1 37 . 1 1 A 7 7 ALA H H 7 8.376 7.725 0.651 2
1 38 . 1 1 A 7 7 ALA HA H 7 4.312 4.176 0.136 2
1 42 . 1 1 A 8 8 CYS H H 8 8.370 8.276 0.094 2
1 43 . 1 1 A 8 8 CYS HA H 8 4.762 4.510 0.252 2
1 46 . 1 1 A 9 9 PRO HA H 9 4.409 4.665 -0.256 2
1 53 . 1 1 A 10 10 LYS H H 10 8.383 8.554 -0.171 2
1 54 . 1 1 A 10 10 LYS HA H 10 4.220 4.491 -0.271 2
1 63 . 1 1 A 11 11 ARG H H 11 8.266 8.006 0.260 2
1 64 . 1 1 A 11 11 ARG HA H 11 4.279 4.442 -0.163 2
1 72 . 1 1 A 12 12 PHE H H 12 8.300 8.247 0.053 2
1 73 . 1 1 A 12 12 PHE HA H 12 4.643 4.253 0.390 2
1 81 . 1 1 A 13 13 MET H H 13 8.232 8.469 -0.237 2
1 82 . 1 1 A 13 13 MET HA H 13 4.457 4.301 0.156 2
1 87 . 1 1 A 14 14 ARG H H 14 8.394 7.696 0.698 2
1 88 . 1 1 A 14 14 ARG HA H 14 4.319 4.199 0.120 2
1 96 . 1 1 A 15 15 SER H H 15 8.448 7.934 0.514 2
1 97 . 1 1 A 15 15 SER HA H 15 4.435 4.276 0.159 2
1 100 . 1 1 A 16 16 ASP H H 16 8.541 7.812 0.729 2
1 101 . 1 1 A 16 16 ASP HA H 16 4.704 4.452 0.252 2
1 104 . 1 1 A 17 17 ALA H H 17 8.239 7.782 0.457 2
1 105 . 1 1 A 17 17 ALA HA H 17 4.273 4.317 -0.044 2
1 109 . 1 1 A 18 18 LEU H H 18 8.148 7.728 0.420 2
1 110 . 1 1 A 18 18 LEU HA H 18 4.351 4.343 0.008 2
1 120 . 1 1 A 19 19 SER H H 19 8.137 7.958 0.179 2
1 121 . 1 1 A 19 19 SER HA H 19 4.383 4.567 -0.184 2
1 124 . 1 1 A 20 20 LYS H H 20 8.226 7.777 0.450 2
1 125 . 1 1 A 20 20 LYS HA H 20 4.296 4.404 -0.108 2
1 134 . 1 1 A 21 21 HIS H H 21 8.491 7.812 0.679 2
1 135 . 1 1 A 21 21 HIS HA H 21 4.714 4.822 -0.108 2
1 140 . 1 1 A 22 22 ILE H H 22 8.215 7.532 0.683 2
1 141 . 1 1 A 22 22 ILE HA H 22 4.176 3.916 0.260 2
1 151 . 1 1 A 23 23 LYS H H 23 8.548 7.824 0.724 2
1 152 . 1 1 A 23 23 LYS HA H 23 4.374 4.219 0.155 2
1 161 . 1 1 A 24 24 THR H H 24 8.152 7.463 0.689 2
1 162 . 1 1 A 24 24 THR HA H 24 4.286 4.332 -0.046 2
1 167 . 1 1 A 25 25 ALA H H 25 8.315 8.393 -0.079 2
1 168 . 1 1 A 25 25 ALA HA H 25 4.307 4.674 -0.367 2
1 172 . 1 1 A 26 26 PHE H H 26 8.176 8.593 -0.417 2
1 173 . 1 1 A 26 26 PHE HA H 26 4.639 5.112 -0.473 2
1 181 . 1 1 A 27 27 ILE H H 27 8.063 8.281 -0.218 2
1 182 . 1 1 A 27 27 ILE HA H 27 4.141 4.710 -0.569 2
1 189 . 1 1 A 28 28 VAL H H 28 8.306 8.215 0.091 2
1 190 . 1 1 A 28 28 VAL HA H 28 4.061 4.088 -0.027 2
1 198 . 1 1 A 29 29 VAL H H 29 8.298 7.868 0.430 2
1 199 . 1 1 A 29 29 VAL HA H 29 4.084 4.434 -0.350 2
1 207 . 1 1 A 30 30 ALA H H 30 8.426 7.863 0.563 2
1 208 . 1 1 A 30 30 ALA HA H 30 4.359 4.506 -0.147 2
1 212 . 1 1 A 31 31 LEU H H 31 8.336 8.279 0.057 2
1 213 . 1 1 A 31 31 LEU HA H 31 4.354 4.198 0.156 2
stop_
save_