data_16090_sparta
save_entry_information
_Entry.Sf_category entry_information
_Entry.Sf_framecode entry_information
_Entry.ID 16090
_Entry.PDB_ID 2KBL
_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 1 . 1 1 1 A 4 4 TYR H H 2 8.110 8.620 -0.510 1
1 2 . 1 1 1 A 4 4 TYR HA H 2 4.599 4.914 -0.315 1
1 9 . 1 1 1 A 4 4 TYR N N 2 120.654 121.325 -0.671 1
1 10 . 1 1 1 A 5 5 ILE H H 3 8.066 8.241 -0.175 1
1 11 . 1 1 1 A 5 5 ILE HA H 3 4.306 4.440 -0.134 1
1 21 . 1 1 1 A 5 5 ILE N N 3 127.124 126.076 1.048 1
1 22 . 1 1 1 A 6 6 PRO HA H 4 4.254 4.524 -0.270 1
1 29 . 1 1 1 A 7 7 ARG H H 5 8.242 8.515 -0.273 1
1 30 . 1 1 1 A 7 7 ARG HA H 5 4.254 4.329 -0.075 1
1 37 . 1 1 1 A 7 7 ARG N N 5 120.764 122.103 -1.339 1
1 38 . 1 1 1 A 8 8 ALA H H 6 8.241 8.377 -0.136 1
1 39 . 1 1 1 A 8 8 ALA HA H 6 4.042 4.453 -0.411 1
1 43 . 1 1 1 A 8 8 ALA N N 6 126.330 128.319 -1.989 1
1 44 . 1 1 1 A 9 9 PRO HA H 7 4.254 4.478 -0.224 1
1 51 . 1 1 1 A 10 10 ARG H H 8 8.282 8.090 0.192 1
1 52 . 1 1 1 A 10 10 ARG HA H 8 4.351 4.326 0.025 1
1 59 . 1 1 1 A 10 10 ARG N N 8 120.314 120.349 -0.035 1
1 60 . 1 1 1 A 11 11 ASP H H 9 8.197 7.656 0.541 1
1 61 . 1 1 1 A 11 11 ASP HA H 9 4.572 4.457 0.115 1
1 64 . 1 1 1 A 11 11 ASP N N 9 120.415 118.133 2.282 1
1 65 . 1 1 1 A 12 12 GLY H H 10 8.492 7.641 0.851 1
1 66 . 1 1 1 A 12 12 GLY HA2 H 10 3.824 3.959 -0.135 1
1 67 . 1 1 1 A 12 12 GLY HA3 H 10 4.062 3.969 0.093 1
1 68 . 1 1 1 A 12 12 GLY N N 10 108.979 107.909 1.070 1
1 69 . 1 1 1 A 13 13 GLN H H 11 8.111 7.727 0.384 1
1 70 . 1 1 1 A 13 13 GLN HA H 11 4.454 4.527 -0.073 1
1 77 . 1 1 1 A 13 13 GLN N N 11 118.781 119.369 -0.588 1
1 79 . 1 1 1 A 14 14 ALA H H 12 8.282 8.642 -0.360 1
1 80 . 1 1 1 A 14 14 ALA HA H 12 4.509 4.402 0.107 1
1 84 . 1 1 1 A 14 14 ALA N N 12 123.447 128.022 -4.575 1
1 85 . 1 1 1 A 15 15 TYR H H 13 8.383 8.370 0.013 1
1 86 . 1 1 1 A 15 15 TYR HA H 13 5.126 6.063 -0.937 1
1 93 . 1 1 1 A 15 15 TYR N N 13 119.333 124.124 -4.791 1
1 94 . 1 1 1 A 16 16 VAL H H 14 9.149 9.345 -0.196 1
1 95 . 1 1 1 A 16 16 VAL HA H 14 4.618 4.456 0.162 1
1 103 . 1 1 1 A 16 16 VAL N N 14 118.904 125.796 -6.892 1
1 104 . 1 1 1 A 17 17 ARG H H 15 8.471 8.660 -0.189 1
1 105 . 1 1 1 A 17 17 ARG HA H 15 4.401 4.540 -0.139 1
1 112 . 1 1 1 A 17 17 ARG N N 15 125.066 126.814 -1.748 1
1 113 . 1 1 1 A 18 18 LYS H H 16 8.912 8.072 0.840 1
1 114 . 1 1 1 A 18 18 LYS HA H 16 4.395 4.767 -0.372 1
1 123 . 1 1 1 A 18 18 LYS N N 16 126.761 124.072 2.689 1
1 124 . 1 1 1 A 19 19 ASP H H 17 9.085 8.544 0.541 1
1 125 . 1 1 1 A 19 19 ASP HA H 17 4.287 4.425 -0.138 1
1 128 . 1 1 1 A 19 19 ASP N N 17 125.647 121.241 4.406 1
1 129 . 1 1 1 A 20 20 GLY H H 18 8.415 8.288 0.127 1
1 130 . 1 1 1 A 20 20 GLY HA2 H 18 3.506 3.677 -0.171 1
1 131 . 1 1 1 A 20 20 GLY HA3 H 18 4.017 3.769 0.248 1
1 132 . 1 1 1 A 20 20 GLY N N 18 104.757 112.233 -7.476 1
1 133 . 1 1 1 A 21 21 GLU H H 19 7.710 7.497 0.213 1
1 134 . 1 1 1 A 21 21 GLU HA H 19 4.525 4.732 -0.207 1
1 139 . 1 1 1 A 21 21 GLU N N 19 119.170 119.029 0.141 1
1 140 . 1 1 1 A 22 22 TRP H H 20 8.677 8.586 0.091 1
1 141 . 1 1 1 A 22 22 TRP HA H 20 4.989 5.284 -0.295 1
1 150 . 1 1 1 A 22 22 TRP N N 20 122.038 122.653 -0.615 1
1 152 . 1 1 1 A 23 23 VAL H H 21 9.276 8.380 0.896 1
1 153 . 1 1 1 A 23 23 VAL HA H 21 4.548 4.420 0.128 1
1 161 . 1 1 1 A 23 23 VAL N N 21 122.382 119.158 3.224 1
1 162 . 1 1 1 A 24 24 LEU H H 22 8.486 8.705 -0.219 1
1 163 . 1 1 1 A 24 24 LEU HA H 22 4.142 4.895 -0.753 1
1 173 . 1 1 1 A 24 24 LEU N N 22 125.477 128.048 -2.571 1
1 174 . 1 1 1 A 25 25 LEU H H 23 8.510 8.625 -0.115 1
1 175 . 1 1 1 A 25 25 LEU HA H 23 4.321 4.232 0.089 1
1 185 . 1 1 1 A 25 25 LEU N N 23 125.983 122.018 3.965 1
1 186 . 1 1 1 A 26 26 SER H H 24 8.316 8.564 -0.248 1
1 187 . 1 1 1 A 26 26 SER HA H 24 4.419 4.213 0.206 1
1 190 . 1 1 1 A 26 26 SER N N 24 115.544 115.041 0.503 1
1 191 . 1 1 1 A 27 27 THR H H 25 7.884 7.989 -0.105 1
1 192 . 1 1 1 A 27 27 THR HA H 25 4.252 3.987 0.265 1
1 197 . 1 1 1 A 27 27 THR N N 25 114.664 116.828 -2.164 1
1 198 . 1 1 1 A 28 28 PHE H H 26 8.069 7.714 0.355 1
1 199 . 1 1 1 A 28 28 PHE HA H 26 4.657 4.325 0.332 1
1 207 . 1 1 1 A 28 28 PHE N N 26 121.669 118.479 3.190 1
1 1 . 2 1 1 A 4 4 TYR H H 2 8.110 9.093 -0.983 1
1 2 . 2 1 1 A 4 4 TYR HA H 2 4.599 5.159 -0.560 1
1 9 . 2 1 1 A 4 4 TYR N N 2 120.654 126.043 -5.389 1
1 10 . 2 1 1 A 5 5 ILE H H 3 8.066 8.453 -0.387 1
1 11 . 2 1 1 A 5 5 ILE HA H 3 4.306 4.390 -0.084 1
1 21 . 2 1 1 A 5 5 ILE N N 3 127.124 127.216 -0.092 1
1 22 . 2 1 1 A 6 6 PRO HA H 4 4.254 4.475 -0.221 1
1 29 . 2 1 1 A 7 7 ARG H H 5 8.242 8.604 -0.362 1
1 30 . 2 1 1 A 7 7 ARG HA H 5 4.254 4.486 -0.232 1
1 37 . 2 1 1 A 7 7 ARG N N 5 120.764 121.824 -1.060 1
1 38 . 2 1 1 A 8 8 ALA H H 6 8.241 8.460 -0.219 1
1 39 . 2 1 1 A 8 8 ALA HA H 6 4.042 4.264 -0.222 1
1 43 . 2 1 1 A 8 8 ALA N N 6 126.330 128.131 -1.801 1
1 44 . 2 1 1 A 9 9 PRO HA H 7 4.254 4.456 -0.202 1
1 51 . 2 1 1 A 10 10 ARG H H 8 8.282 7.673 0.609 1
1 52 . 2 1 1 A 10 10 ARG HA H 8 4.351 4.062 0.289 1
1 59 . 2 1 1 A 10 10 ARG N N 8 120.314 119.054 1.260 1
1 60 . 2 1 1 A 11 11 ASP H H 9 8.197 8.568 -0.371 1
1 61 . 2 1 1 A 11 11 ASP HA H 9 4.572 4.848 -0.276 1
1 64 . 2 1 1 A 11 11 ASP N N 9 120.415 122.646 -2.231 1
1 65 . 2 1 1 A 12 12 GLY H H 10 8.492 7.935 0.557 1
1 66 . 2 1 1 A 12 12 GLY HA2 H 10 3.824 3.937 -0.113 1
1 67 . 2 1 1 A 12 12 GLY HA3 H 10 4.062 3.943 0.119 1
1 68 . 2 1 1 A 12 12 GLY N N 10 108.979 111.715 -2.736 1
1 69 . 2 1 1 A 13 13 GLN H H 11 8.111 7.495 0.616 1
1 70 . 2 1 1 A 13 13 GLN HA H 11 4.454 4.847 -0.393 1
1 77 . 2 1 1 A 13 13 GLN N N 11 118.781 114.981 3.800 1
1 79 . 2 1 1 A 14 14 ALA H H 12 8.282 8.581 -0.299 1
1 80 . 2 1 1 A 14 14 ALA HA H 12 4.509 4.415 0.094 1
1 84 . 2 1 1 A 14 14 ALA N N 12 123.447 129.040 -5.593 1
1 85 . 2 1 1 A 15 15 TYR H H 13 8.383 8.856 -0.473 1
1 86 . 2 1 1 A 15 15 TYR HA H 13 5.126 6.157 -1.031 1
1 93 . 2 1 1 A 15 15 TYR N N 13 119.333 124.473 -5.140 1
1 94 . 2 1 1 A 16 16 VAL H H 14 9.149 9.321 -0.172 1
1 95 . 2 1 1 A 16 16 VAL HA H 14 4.618 4.566 0.052 1
1 103 . 2 1 1 A 16 16 VAL N N 14 118.904 125.087 -6.183 1
1 104 . 2 1 1 A 17 17 ARG H H 15 8.471 8.592 -0.121 1
1 105 . 2 1 1 A 17 17 ARG HA H 15 4.401 4.368 0.033 1
1 112 . 2 1 1 A 17 17 ARG N N 15 125.066 126.557 -1.491 1
1 113 . 2 1 1 A 18 18 LYS H H 16 8.912 8.092 0.820 1
1 114 . 2 1 1 A 18 18 LYS HA H 16 4.395 4.880 -0.485 1
1 123 . 2 1 1 A 18 18 LYS N N 16 126.761 122.910 3.851 1
1 124 . 2 1 1 A 19 19 ASP H H 17 9.085 8.561 0.524 1
1 125 . 2 1 1 A 19 19 ASP HA H 17 4.287 4.472 -0.185 1
1 128 . 2 1 1 A 19 19 ASP N N 17 125.647 121.289 4.358 1
1 129 . 2 1 1 A 20 20 GLY H H 18 8.415 8.387 0.028 1
1 130 . 2 1 1 A 20 20 GLY HA2 H 18 3.506 3.688 -0.182 1
1 131 . 2 1 1 A 20 20 GLY HA3 H 18 4.017 3.776 0.241 1
1 132 . 2 1 1 A 20 20 GLY N N 18 104.757 112.005 -7.248 1
1 133 . 2 1 1 A 21 21 GLU H H 19 7.710 7.771 -0.061 1
1 134 . 2 1 1 A 21 21 GLU HA H 19 4.525 4.751 -0.226 1
1 139 . 2 1 1 A 21 21 GLU N N 19 119.170 119.057 0.113 1
1 140 . 2 1 1 A 22 22 TRP H H 20 8.677 8.626 0.051 1
1 141 . 2 1 1 A 22 22 TRP HA H 20 4.989 5.287 -0.298 1
1 150 . 2 1 1 A 22 22 TRP N N 20 122.038 122.078 -0.040 1
1 152 . 2 1 1 A 23 23 VAL H H 21 9.276 8.442 0.834 1
1 153 . 2 1 1 A 23 23 VAL HA H 21 4.548 4.362 0.186 1
1 161 . 2 1 1 A 23 23 VAL N N 21 122.382 120.504 1.878 1
1 162 . 2 1 1 A 24 24 LEU H H 22 8.486 8.599 -0.113 1
1 163 . 2 1 1 A 24 24 LEU HA H 22 4.142 4.898 -0.756 1
1 173 . 2 1 1 A 24 24 LEU N N 22 125.477 128.004 -2.527 1
1 174 . 2 1 1 A 25 25 LEU H H 23 8.510 8.527 -0.017 1
1 175 . 2 1 1 A 25 25 LEU HA H 23 4.321 3.421 0.900 1
1 185 . 2 1 1 A 25 25 LEU N N 23 125.983 121.819 4.164 1
1 186 . 2 1 1 A 26 26 SER H H 24 8.316 8.362 -0.046 1
1 187 . 2 1 1 A 26 26 SER HA H 24 4.419 4.148 0.271 1
1 190 . 2 1 1 A 26 26 SER N N 24 115.544 114.994 0.550 1
1 191 . 2 1 1 A 27 27 THR H H 25 7.884 7.955 -0.071 1
1 192 . 2 1 1 A 27 27 THR HA H 25 4.252 4.161 0.091 1
1 197 . 2 1 1 A 27 27 THR N N 25 114.664 114.021 0.643 1
1 198 . 2 1 1 A 28 28 PHE H H 26 8.069 8.148 -0.079 1
1 199 . 2 1 1 A 28 28 PHE HA H 26 4.657 4.425 0.232 1
1 207 . 2 1 1 A 28 28 PHE N N 26 121.669 119.919 1.750 1
1 1 . 3 1 1 A 4 4 TYR H H 2 8.110 7.901 0.209 1
1 2 . 3 1 1 A 4 4 TYR HA H 2 4.599 5.026 -0.427 1
1 9 . 3 1 1 A 4 4 TYR N N 2 120.654 115.561 5.093 1
1 10 . 3 1 1 A 5 5 ILE H H 3 8.066 8.537 -0.471 1
1 11 . 3 1 1 A 5 5 ILE HA H 3 4.306 4.441 -0.135 1
1 21 . 3 1 1 A 5 5 ILE N N 3 127.124 121.836 5.288 1
1 22 . 3 1 1 A 6 6 PRO HA H 4 4.254 4.852 -0.598 1
1 29 . 3 1 1 A 7 7 ARG H H 5 8.242 8.617 -0.375 1
1 30 . 3 1 1 A 7 7 ARG HA H 5 4.254 4.440 -0.186 1
1 37 . 3 1 1 A 7 7 ARG N N 5 120.764 121.834 -1.070 1
1 38 . 3 1 1 A 8 8 ALA H H 6 8.241 8.348 -0.107 1
1 39 . 3 1 1 A 8 8 ALA HA H 6 4.042 3.815 0.227 1
1 43 . 3 1 1 A 8 8 ALA N N 6 126.330 128.610 -2.280 1
1 44 . 3 1 1 A 9 9 PRO HA H 7 4.254 4.443 -0.189 1
1 51 . 3 1 1 A 10 10 ARG H H 8 8.282 7.839 0.443 1
1 52 . 3 1 1 A 10 10 ARG HA H 8 4.351 4.994 -0.643 1
1 59 . 3 1 1 A 10 10 ARG N N 8 120.314 119.156 1.158 1
1 60 . 3 1 1 A 11 11 ASP H H 9 8.197 8.155 0.042 1
1 61 . 3 1 1 A 11 11 ASP HA H 9 4.572 4.582 -0.010 1
1 64 . 3 1 1 A 11 11 ASP N N 9 120.415 119.973 0.442 1
1 65 . 3 1 1 A 12 12 GLY H H 10 8.492 7.850 0.642 1
1 66 . 3 1 1 A 12 12 GLY HA2 H 10 3.824 4.013 -0.189 1
1 67 . 3 1 1 A 12 12 GLY HA3 H 10 4.062 4.015 0.047 1
1 68 . 3 1 1 A 12 12 GLY N N 10 108.979 106.521 2.458 1
1 69 . 3 1 1 A 13 13 GLN H H 11 8.111 7.582 0.529 1
1 70 . 3 1 1 A 13 13 GLN HA H 11 4.454 4.736 -0.282 1
1 77 . 3 1 1 A 13 13 GLN N N 11 118.781 117.849 0.932 1
1 79 . 3 1 1 A 14 14 ALA H H 12 8.282 8.675 -0.393 1
1 80 . 3 1 1 A 14 14 ALA HA H 12 4.509 4.469 0.040 1
1 84 . 3 1 1 A 14 14 ALA N N 12 123.447 127.529 -4.082 1
1 85 . 3 1 1 A 15 15 TYR H H 13 8.383 9.069 -0.686 1
1 86 . 3 1 1 A 15 15 TYR HA H 13 5.126 6.180 -1.054 1
1 93 . 3 1 1 A 15 15 TYR N N 13 119.333 122.741 -3.408 1
1 94 . 3 1 1 A 16 16 VAL H H 14 9.149 9.387 -0.238 1
1 95 . 3 1 1 A 16 16 VAL HA H 14 4.618 4.563 0.055 1
1 103 . 3 1 1 A 16 16 VAL N N 14 118.904 124.584 -5.680 1
1 104 . 3 1 1 A 17 17 ARG H H 15 8.471 8.581 -0.110 1
1 105 . 3 1 1 A 17 17 ARG HA H 15 4.401 4.535 -0.134 1
1 112 . 3 1 1 A 17 17 ARG N N 15 125.066 126.423 -1.357 1
1 113 . 3 1 1 A 18 18 LYS H H 16 8.912 8.565 0.347 1
1 114 . 3 1 1 A 18 18 LYS HA H 16 4.395 4.800 -0.405 1
1 123 . 3 1 1 A 18 18 LYS N N 16 126.761 127.096 -0.335 1
1 124 . 3 1 1 A 19 19 ASP H H 17 9.085 8.472 0.613 1
1 125 . 3 1 1 A 19 19 ASP HA H 17 4.287 4.523 -0.236 1
1 128 . 3 1 1 A 19 19 ASP N N 17 125.647 121.387 4.260 1
1 129 . 3 1 1 A 20 20 GLY H H 18 8.415 8.489 -0.074 1
1 130 . 3 1 1 A 20 20 GLY HA2 H 18 3.506 3.780 -0.274 1
1 131 . 3 1 1 A 20 20 GLY HA3 H 18 4.017 3.821 0.196 1
1 132 . 3 1 1 A 20 20 GLY N N 18 104.757 112.031 -7.274 1
1 133 . 3 1 1 A 21 21 GLU H H 19 7.710 7.917 -0.207 1
1 134 . 3 1 1 A 21 21 GLU HA H 19 4.525 4.871 -0.346 1
1 139 . 3 1 1 A 21 21 GLU N N 19 119.170 119.215 -0.045 1
1 140 . 3 1 1 A 22 22 TRP H H 20 8.677 8.836 -0.159 1
1 141 . 3 1 1 A 22 22 TRP HA H 20 4.989 5.395 -0.406 1
1 150 . 3 1 1 A 22 22 TRP N N 20 122.038 121.663 0.375 1
1 152 . 3 1 1 A 23 23 VAL H H 21 9.276 8.618 0.658 1
1 153 . 3 1 1 A 23 23 VAL HA H 21 4.548 4.642 -0.094 1
1 161 . 3 1 1 A 23 23 VAL N N 21 122.382 116.871 5.511 1
1 162 . 3 1 1 A 24 24 LEU H H 22 8.486 8.305 0.181 1
1 163 . 3 1 1 A 24 24 LEU HA H 22 4.142 4.307 -0.165 1
1 173 . 3 1 1 A 24 24 LEU N N 22 125.477 125.634 -0.157 1
1 174 . 3 1 1 A 25 25 LEU H H 23 8.510 8.570 -0.060 1
1 175 . 3 1 1 A 25 25 LEU HA H 23 4.321 3.484 0.837 1
1 185 . 3 1 1 A 25 25 LEU N N 23 125.983 121.657 4.326 1
1 186 . 3 1 1 A 26 26 SER H H 24 8.316 8.301 0.015 1
1 187 . 3 1 1 A 26 26 SER HA H 24 4.419 4.101 0.318 1
1 190 . 3 1 1 A 26 26 SER N N 24 115.544 115.035 0.509 1
1 191 . 3 1 1 A 27 27 THR H H 25 7.884 7.915 -0.031 1
1 192 . 3 1 1 A 27 27 THR HA H 25 4.252 4.018 0.234 1
1 197 . 3 1 1 A 27 27 THR N N 25 114.664 116.213 -1.549 1
1 198 . 3 1 1 A 28 28 PHE H H 26 8.069 7.719 0.350 1
1 199 . 3 1 1 A 28 28 PHE HA H 26 4.657 4.366 0.291 1
1 207 . 3 1 1 A 28 28 PHE N N 26 121.669 118.575 3.094 1
1 1 . 4 1 1 A 4 4 TYR H H 2 8.110 8.402 -0.292 1
1 2 . 4 1 1 A 4 4 TYR HA H 2 4.599 4.900 -0.301 1
1 9 . 4 1 1 A 4 4 TYR N N 2 120.654 123.364 -2.710 1
1 10 . 4 1 1 A 5 5 ILE H H 3 8.066 8.753 -0.687 1
1 11 . 4 1 1 A 5 5 ILE HA H 3 4.306 4.569 -0.263 1
1 21 . 4 1 1 A 5 5 ILE N N 3 127.124 128.680 -1.556 1
1 22 . 4 1 1 A 6 6 PRO HA H 4 4.254 4.508 -0.254 1
1 29 . 4 1 1 A 7 7 ARG H H 5 8.242 8.420 -0.178 1
1 30 . 4 1 1 A 7 7 ARG HA H 5 4.254 4.469 -0.215 1
1 37 . 4 1 1 A 7 7 ARG N N 5 120.764 118.044 2.720 1
1 38 . 4 1 1 A 8 8 ALA H H 6 8.241 7.492 0.749 1
1 39 . 4 1 1 A 8 8 ALA HA H 6 4.042 4.040 0.002 1
1 43 . 4 1 1 A 8 8 ALA N N 6 126.330 124.494 1.836 1
1 44 . 4 1 1 A 9 9 PRO HA H 7 4.254 4.635 -0.381 1
1 51 . 4 1 1 A 10 10 ARG H H 8 8.282 8.066 0.216 1
1 52 . 4 1 1 A 10 10 ARG HA H 8 4.351 4.422 -0.071 1
1 59 . 4 1 1 A 10 10 ARG N N 8 120.314 118.956 1.358 1
1 60 . 4 1 1 A 11 11 ASP H H 9 8.197 7.797 0.400 1
1 61 . 4 1 1 A 11 11 ASP HA H 9 4.572 4.549 0.023 1
1 64 . 4 1 1 A 11 11 ASP N N 9 120.415 119.753 0.662 1
1 65 . 4 1 1 A 12 12 GLY H H 10 8.492 7.719 0.773 1
1 66 . 4 1 1 A 12 12 GLY HA2 H 10 3.824 3.866 -0.042 1
1 67 . 4 1 1 A 12 12 GLY HA3 H 10 4.062 3.867 0.195 1
1 68 . 4 1 1 A 12 12 GLY N N 10 108.979 108.292 0.687 1
1 69 . 4 1 1 A 13 13 GLN H H 11 8.111 7.887 0.224 1
1 70 . 4 1 1 A 13 13 GLN HA H 11 4.454 4.613 -0.159 1
1 77 . 4 1 1 A 13 13 GLN N N 11 118.781 119.919 -1.138 1
1 79 . 4 1 1 A 14 14 ALA H H 12 8.282 8.735 -0.453 1
1 80 . 4 1 1 A 14 14 ALA HA H 12 4.509 4.612 -0.103 1
1 84 . 4 1 1 A 14 14 ALA N N 12 123.447 128.782 -5.335 1
1 85 . 4 1 1 A 15 15 TYR H H 13 8.383 9.029 -0.646 1
1 86 . 4 1 1 A 15 15 TYR HA H 13 5.126 6.093 -0.967 1
1 93 . 4 1 1 A 15 15 TYR N N 13 119.333 124.799 -5.466 1
1 94 . 4 1 1 A 16 16 VAL H H 14 9.149 9.168 -0.019 1
1 95 . 4 1 1 A 16 16 VAL HA H 14 4.618 4.436 0.182 1
1 103 . 4 1 1 A 16 16 VAL N N 14 118.904 125.434 -6.530 1
1 104 . 4 1 1 A 17 17 ARG H H 15 8.471 8.577 -0.106 1
1 105 . 4 1 1 A 17 17 ARG HA H 15 4.401 4.400 0.001 1
1 112 . 4 1 1 A 17 17 ARG N N 15 125.066 126.492 -1.426 1
1 113 . 4 1 1 A 18 18 LYS H H 16 8.912 8.143 0.769 1
1 114 . 4 1 1 A 18 18 LYS HA H 16 4.395 4.804 -0.409 1
1 123 . 4 1 1 A 18 18 LYS N N 16 126.761 123.075 3.686 1
1 124 . 4 1 1 A 19 19 ASP H H 17 9.085 8.611 0.474 1
1 125 . 4 1 1 A 19 19 ASP HA H 17 4.287 4.493 -0.206 1
1 128 . 4 1 1 A 19 19 ASP N N 17 125.647 121.608 4.039 1
1 129 . 4 1 1 A 20 20 GLY H H 18 8.415 8.366 0.049 1
1 130 . 4 1 1 A 20 20 GLY HA2 H 18 3.506 3.760 -0.254 1
1 131 . 4 1 1 A 20 20 GLY HA3 H 18 4.017 3.817 0.200 1
1 132 . 4 1 1 A 20 20 GLY N N 18 104.757 112.085 -7.328 1
1 133 . 4 1 1 A 21 21 GLU H H 19 7.710 7.826 -0.116 1
1 134 . 4 1 1 A 21 21 GLU HA H 19 4.525 4.875 -0.350 1
1 139 . 4 1 1 A 21 21 GLU N N 19 119.170 119.186 -0.016 1
1 140 . 4 1 1 A 22 22 TRP H H 20 8.677 8.742 -0.065 1
1 141 . 4 1 1 A 22 22 TRP HA H 20 4.989 5.372 -0.383 1
1 150 . 4 1 1 A 22 22 TRP N N 20 122.038 122.618 -0.580 1
1 152 . 4 1 1 A 23 23 VAL H H 21 9.276 8.630 0.646 1
1 153 . 4 1 1 A 23 23 VAL HA H 21 4.548 4.626 -0.078 1
1 161 . 4 1 1 A 23 23 VAL N N 21 122.382 117.622 4.760 1
1 162 . 4 1 1 A 24 24 LEU H H 22 8.486 8.237 0.249 1
1 163 . 4 1 1 A 24 24 LEU HA H 22 4.142 4.002 0.140 1
1 173 . 4 1 1 A 24 24 LEU N N 22 125.477 126.538 -1.061 1
1 174 . 4 1 1 A 25 25 LEU H H 23 8.510 8.530 -0.020 1
1 175 . 4 1 1 A 25 25 LEU HA H 23 4.321 3.971 0.350 1
1 185 . 4 1 1 A 25 25 LEU N N 23 125.983 121.807 4.176 1
1 186 . 4 1 1 A 26 26 SER H H 24 8.316 8.439 -0.123 1
1 187 . 4 1 1 A 26 26 SER HA H 24 4.419 4.181 0.238 1
1 190 . 4 1 1 A 26 26 SER N N 24 115.544 114.893 0.651 1
1 191 . 4 1 1 A 27 27 THR H H 25 7.884 7.937 -0.053 1
1 192 . 4 1 1 A 27 27 THR HA H 25 4.252 3.952 0.300 1
1 197 . 4 1 1 A 27 27 THR N N 25 114.664 117.077 -2.413 1
1 198 . 4 1 1 A 28 28 PHE H H 26 8.069 7.536 0.533 1
1 199 . 4 1 1 A 28 28 PHE HA H 26 4.657 4.441 0.216 1
1 207 . 4 1 1 A 28 28 PHE N N 26 121.669 118.176 3.493 1
1 1 . 5 1 1 A 4 4 TYR H H 2 8.110 8.883 -0.773 1
1 2 . 5 1 1 A 4 4 TYR HA H 2 4.599 5.337 -0.738 1
1 9 . 5 1 1 A 4 4 TYR N N 2 120.654 122.866 -2.212 1
1 10 . 5 1 1 A 5 5 ILE H H 3 8.066 8.619 -0.553 1
1 11 . 5 1 1 A 5 5 ILE HA H 3 4.306 4.231 0.075 1
1 21 . 5 1 1 A 5 5 ILE N N 3 127.124 127.497 -0.373 1
1 22 . 5 1 1 A 6 6 PRO HA H 4 4.254 4.363 -0.109 1
1 29 . 5 1 1 A 7 7 ARG H H 5 8.242 8.598 -0.356 1
1 30 . 5 1 1 A 7 7 ARG HA H 5 4.254 4.450 -0.196 1
1 37 . 5 1 1 A 7 7 ARG N N 5 120.764 121.780 -1.016 1
1 38 . 5 1 1 A 8 8 ALA H H 6 8.241 8.348 -0.107 1
1 39 . 5 1 1 A 8 8 ALA HA H 6 4.042 3.399 0.643 1
1 43 . 5 1 1 A 8 8 ALA N N 6 126.330 129.236 -2.906 1
1 44 . 5 1 1 A 9 9 PRO HA H 7 4.254 4.512 -0.258 1
1 51 . 5 1 1 A 10 10 ARG H H 8 8.282 7.938 0.344 1
1 52 . 5 1 1 A 10 10 ARG HA H 8 4.351 4.750 -0.399 1
1 59 . 5 1 1 A 10 10 ARG N N 8 120.314 119.309 1.005 1
1 60 . 5 1 1 A 11 11 ASP H H 9 8.197 8.111 0.086 1
1 61 . 5 1 1 A 11 11 ASP HA H 9 4.572 4.725 -0.153 1
1 64 . 5 1 1 A 11 11 ASP N N 9 120.415 119.501 0.914 1
1 65 . 5 1 1 A 12 12 GLY H H 10 8.492 7.776 0.716 1
1 66 . 5 1 1 A 12 12 GLY HA2 H 10 3.824 3.903 -0.079 1
1 67 . 5 1 1 A 12 12 GLY HA3 H 10 4.062 3.907 0.155 1
1 68 . 5 1 1 A 12 12 GLY N N 10 108.979 108.652 0.327 1
1 69 . 5 1 1 A 13 13 GLN H H 11 8.111 7.812 0.299 1
1 70 . 5 1 1 A 13 13 GLN HA H 11 4.454 4.694 -0.240 1
1 77 . 5 1 1 A 13 13 GLN N N 11 118.781 119.443 -0.662 1
1 79 . 5 1 1 A 14 14 ALA H H 12 8.282 8.552 -0.270 1
1 80 . 5 1 1 A 14 14 ALA HA H 12 4.509 4.442 0.067 1
1 84 . 5 1 1 A 14 14 ALA N N 12 123.447 127.919 -4.472 1
1 85 . 5 1 1 A 15 15 TYR H H 13 8.383 8.910 -0.527 1
1 86 . 5 1 1 A 15 15 TYR HA H 13 5.126 6.005 -0.879 1
1 93 . 5 1 1 A 15 15 TYR N N 13 119.333 121.020 -1.687 1
1 94 . 5 1 1 A 16 16 VAL H H 14 9.149 9.327 -0.178 1
1 95 . 5 1 1 A 16 16 VAL HA H 14 4.618 4.499 0.119 1
1 103 . 5 1 1 A 16 16 VAL N N 14 118.904 124.692 -5.788 1
1 104 . 5 1 1 A 17 17 ARG H H 15 8.471 8.529 -0.058 1
1 105 . 5 1 1 A 17 17 ARG HA H 15 4.401 4.487 -0.086 1
1 112 . 5 1 1 A 17 17 ARG N N 15 125.066 126.903 -1.837 1
1 113 . 5 1 1 A 18 18 LYS H H 16 8.912 8.175 0.737 1
1 114 . 5 1 1 A 18 18 LYS HA H 16 4.395 4.765 -0.370 1
1 123 . 5 1 1 A 18 18 LYS N N 16 126.761 123.957 2.804 1
1 124 . 5 1 1 A 19 19 ASP H H 17 9.085 8.426 0.659 1
1 125 . 5 1 1 A 19 19 ASP HA H 17 4.287 4.431 -0.144 1
1 128 . 5 1 1 A 19 19 ASP N N 17 125.647 120.814 4.833 1
1 129 . 5 1 1 A 20 20 GLY H H 18 8.415 8.340 0.075 1
1 130 . 5 1 1 A 20 20 GLY HA2 H 18 3.506 3.681 -0.175 1
1 131 . 5 1 1 A 20 20 GLY HA3 H 18 4.017 3.792 0.225 1
1 132 . 5 1 1 A 20 20 GLY N N 18 104.757 112.390 -7.633 1
1 133 . 5 1 1 A 21 21 GLU H H 19 7.710 7.820 -0.110 1
1 134 . 5 1 1 A 21 21 GLU HA H 19 4.525 4.778 -0.253 1
1 139 . 5 1 1 A 21 21 GLU N N 19 119.170 119.157 0.013 1
1 140 . 5 1 1 A 22 22 TRP H H 20 8.677 8.710 -0.033 1
1 141 . 5 1 1 A 22 22 TRP HA H 20 4.989 5.240 -0.251 1
1 150 . 5 1 1 A 22 22 TRP N N 20 122.038 123.064 -1.026 1
1 152 . 5 1 1 A 23 23 VAL H H 21 9.276 8.809 0.467 1
1 153 . 5 1 1 A 23 23 VAL HA H 21 4.548 5.114 -0.566 1
1 161 . 5 1 1 A 23 23 VAL N N 21 122.382 118.508 3.874 1
1 162 . 5 1 1 A 24 24 LEU H H 22 8.486 8.530 -0.044 1
1 163 . 5 1 1 A 24 24 LEU HA H 22 4.142 4.038 0.104 1
1 173 . 5 1 1 A 24 24 LEU N N 22 125.477 128.002 -2.525 1
1 174 . 5 1 1 A 25 25 LEU H H 23 8.510 8.492 0.018 1
1 175 . 5 1 1 A 25 25 LEU HA H 23 4.321 3.515 0.806 1
1 185 . 5 1 1 A 25 25 LEU N N 23 125.983 121.539 4.444 1
1 186 . 5 1 1 A 26 26 SER H H 24 8.316 8.390 -0.074 1
1 187 . 5 1 1 A 26 26 SER HA H 24 4.419 4.096 0.323 1
1 190 . 5 1 1 A 26 26 SER N N 24 115.544 114.843 0.701 1
1 191 . 5 1 1 A 27 27 THR H H 25 7.884 7.897 -0.013 1
1 192 . 5 1 1 A 27 27 THR HA H 25 4.252 3.982 0.270 1
1 197 . 5 1 1 A 27 27 THR N N 25 114.664 117.351 -2.687 1
1 198 . 5 1 1 A 28 28 PHE H H 26 8.069 7.703 0.366 1
1 199 . 5 1 1 A 28 28 PHE HA H 26 4.657 4.309 0.348 1
1 207 . 5 1 1 A 28 28 PHE N N 26 121.669 118.695 2.974 1
1 1 . 6 1 1 A 4 4 TYR H H 2 8.110 8.432 -0.322 1
1 2 . 6 1 1 A 4 4 TYR HA H 2 4.599 4.959 -0.360 1
1 9 . 6 1 1 A 4 4 TYR N N 2 120.654 124.659 -4.005 1
1 10 . 6 1 1 A 5 5 ILE H H 3 8.066 8.631 -0.565 1
1 11 . 6 1 1 A 5 5 ILE HA H 3 4.306 4.411 -0.105 1
1 21 . 6 1 1 A 5 5 ILE N N 3 127.124 128.851 -1.727 1
1 22 . 6 1 1 A 6 6 PRO HA H 4 4.254 4.314 -0.060 1
1 29 . 6 1 1 A 7 7 ARG H H 5 8.242 8.554 -0.312 1
1 30 . 6 1 1 A 7 7 ARG HA H 5 4.254 4.506 -0.252 1
1 37 . 6 1 1 A 7 7 ARG N N 5 120.764 121.456 -0.692 1
1 38 . 6 1 1 A 8 8 ALA H H 6 8.241 8.412 -0.171 1
1 39 . 6 1 1 A 8 8 ALA HA H 6 4.042 4.219 -0.177 1
1 43 . 6 1 1 A 8 8 ALA N N 6 126.330 128.815 -2.485 1
1 44 . 6 1 1 A 9 9 PRO HA H 7 4.254 4.421 -0.167 1
1 51 . 6 1 1 A 10 10 ARG H H 8 8.282 7.831 0.451 1
1 52 . 6 1 1 A 10 10 ARG HA H 8 4.351 4.505 -0.154 1
1 59 . 6 1 1 A 10 10 ARG N N 8 120.314 118.484 1.830 1
1 60 . 6 1 1 A 11 11 ASP H H 9 8.197 8.266 -0.069 1
1 61 . 6 1 1 A 11 11 ASP HA H 9 4.572 4.502 0.070 1
1 64 . 6 1 1 A 11 11 ASP N N 9 120.415 119.613 0.802 1
1 65 . 6 1 1 A 12 12 GLY H H 10 8.492 7.942 0.550 1
1 66 . 6 1 1 A 12 12 GLY HA2 H 10 3.824 3.953 -0.129 1
1 67 . 6 1 1 A 12 12 GLY HA3 H 10 4.062 3.954 0.108 1
1 68 . 6 1 1 A 12 12 GLY N N 10 108.979 107.633 1.346 1
1 69 . 6 1 1 A 13 13 GLN H H 11 8.111 7.551 0.560 1
1 70 . 6 1 1 A 13 13 GLN HA H 11 4.454 4.698 -0.244 1
1 77 . 6 1 1 A 13 13 GLN N N 11 118.781 117.827 0.954 1
1 79 . 6 1 1 A 14 14 ALA H H 12 8.282 8.724 -0.442 1
1 80 . 6 1 1 A 14 14 ALA HA H 12 4.509 4.567 -0.058 1
1 84 . 6 1 1 A 14 14 ALA N N 12 123.447 128.413 -4.966 1
1 85 . 6 1 1 A 15 15 TYR H H 13 8.383 9.099 -0.716 1
1 86 . 6 1 1 A 15 15 TYR HA H 13 5.126 6.006 -0.880 1
1 93 . 6 1 1 A 15 15 TYR N N 13 119.333 124.411 -5.078 1
1 94 . 6 1 1 A 16 16 VAL H H 14 9.149 9.119 0.030 1
1 95 . 6 1 1 A 16 16 VAL HA H 14 4.618 5.322 -0.704 1
1 103 . 6 1 1 A 16 16 VAL N N 14 118.904 122.986 -4.082 1
1 104 . 6 1 1 A 17 17 ARG H H 15 8.471 8.278 0.193 1
1 105 . 6 1 1 A 17 17 ARG HA H 15 4.401 4.272 0.129 1
1 112 . 6 1 1 A 17 17 ARG N N 15 125.066 124.908 0.158 1
1 113 . 6 1 1 A 18 18 LYS H H 16 8.912 9.058 -0.146 1
1 114 . 6 1 1 A 18 18 LYS HA H 16 4.395 4.537 -0.142 1
1 123 . 6 1 1 A 18 18 LYS N N 16 126.761 126.109 0.652 1
1 124 . 6 1 1 A 19 19 ASP H H 17 9.085 9.176 -0.091 1
1 125 . 6 1 1 A 19 19 ASP HA H 17 4.287 4.249 0.038 1
1 128 . 6 1 1 A 19 19 ASP N N 17 125.647 127.092 -1.445 1
1 129 . 6 1 1 A 20 20 GLY H H 18 8.415 8.334 0.081 1
1 130 . 6 1 1 A 20 20 GLY HA2 H 18 3.506 3.867 -0.361 1
1 131 . 6 1 1 A 20 20 GLY HA3 H 18 4.017 3.962 0.055 1
1 132 . 6 1 1 A 20 20 GLY N N 18 104.757 105.219 -0.462 1
1 133 . 6 1 1 A 21 21 GLU H H 19 7.710 7.494 0.216 1
1 134 . 6 1 1 A 21 21 GLU HA H 19 4.525 4.494 0.031 1
1 139 . 6 1 1 A 21 21 GLU N N 19 119.170 119.490 -0.320 1
1 140 . 6 1 1 A 22 22 TRP H H 20 8.677 8.914 -0.237 1
1 141 . 6 1 1 A 22 22 TRP HA H 20 4.989 5.233 -0.244 1
1 150 . 6 1 1 A 22 22 TRP N N 20 122.038 122.988 -0.950 1
1 152 . 6 1 1 A 23 23 VAL H H 21 9.276 8.731 0.545 1
1 153 . 6 1 1 A 23 23 VAL HA H 21 4.548 4.647 -0.099 1
1 161 . 6 1 1 A 23 23 VAL N N 21 122.382 117.981 4.401 1
1 162 . 6 1 1 A 24 24 LEU H H 22 8.486 8.218 0.268 1
1 163 . 6 1 1 A 24 24 LEU HA H 22 4.142 3.971 0.171 1
1 173 . 6 1 1 A 24 24 LEU N N 22 125.477 125.174 0.303 1
1 174 . 6 1 1 A 25 25 LEU H H 23 8.510 8.327 0.183 1
1 175 . 6 1 1 A 25 25 LEU HA H 23 4.321 2.745 1.576 1
1 185 . 6 1 1 A 25 25 LEU N N 23 125.983 123.722 2.261 1
1 186 . 6 1 1 A 26 26 SER H H 24 8.316 8.218 0.098 1
1 187 . 6 1 1 A 26 26 SER HA H 24 4.419 4.104 0.315 1
1 190 . 6 1 1 A 26 26 SER N N 24 115.544 114.324 1.220 1
1 191 . 6 1 1 A 27 27 THR H H 25 7.884 7.974 -0.090 1
1 192 . 6 1 1 A 27 27 THR HA H 25 4.252 4.137 0.115 1
1 197 . 6 1 1 A 27 27 THR N N 25 114.664 113.736 0.928 1
1 198 . 6 1 1 A 28 28 PHE H H 26 8.069 7.898 0.171 1
1 199 . 6 1 1 A 28 28 PHE HA H 26 4.657 4.370 0.287 1
1 207 . 6 1 1 A 28 28 PHE N N 26 121.669 119.820 1.849 1
1 1 . 7 1 1 A 4 4 TYR H H 2 8.110 8.699 -0.589 1
1 2 . 7 1 1 A 4 4 TYR HA H 2 4.599 5.228 -0.629 1
1 9 . 7 1 1 A 4 4 TYR N N 2 120.654 122.294 -1.640 1
1 10 . 7 1 1 A 5 5 ILE H H 3 8.066 8.539 -0.473 1
1 11 . 7 1 1 A 5 5 ILE HA H 3 4.306 4.356 -0.050 1
1 21 . 7 1 1 A 5 5 ILE N N 3 127.124 127.887 -0.763 1
1 22 . 7 1 1 A 6 6 PRO HA H 4 4.254 4.458 -0.204 1
1 29 . 7 1 1 A 7 7 ARG H H 5 8.242 8.584 -0.342 1
1 30 . 7 1 1 A 7 7 ARG HA H 5 4.254 4.547 -0.293 1
1 37 . 7 1 1 A 7 7 ARG N N 5 120.764 121.573 -0.809 1
1 38 . 7 1 1 A 8 8 ALA H H 6 8.241 8.447 -0.206 1
1 39 . 7 1 1 A 8 8 ALA HA H 6 4.042 4.288 -0.246 1
1 43 . 7 1 1 A 8 8 ALA N N 6 126.330 128.267 -1.937 1
1 44 . 7 1 1 A 9 9 PRO HA H 7 4.254 4.465 -0.211 1
1 51 . 7 1 1 A 10 10 ARG H H 8 8.282 8.035 0.247 1
1 52 . 7 1 1 A 10 10 ARG HA H 8 4.351 4.352 -0.001 1
1 59 . 7 1 1 A 10 10 ARG N N 8 120.314 120.789 -0.475 1
1 60 . 7 1 1 A 11 11 ASP H H 9 8.197 7.650 0.547 1
1 61 . 7 1 1 A 11 11 ASP HA H 9 4.572 4.455 0.117 1
1 64 . 7 1 1 A 11 11 ASP N N 9 120.415 118.350 2.065 1
1 65 . 7 1 1 A 12 12 GLY H H 10 8.492 7.837 0.655 1
1 66 . 7 1 1 A 12 12 GLY HA2 H 10 3.824 3.964 -0.140 1
1 67 . 7 1 1 A 12 12 GLY HA3 H 10 4.062 3.971 0.091 1
1 68 . 7 1 1 A 12 12 GLY N N 10 108.979 107.952 1.027 1
1 69 . 7 1 1 A 13 13 GLN H H 11 8.111 7.709 0.402 1
1 70 . 7 1 1 A 13 13 GLN HA H 11 4.454 4.682 -0.228 1
1 77 . 7 1 1 A 13 13 GLN N N 11 118.781 119.297 -0.516 1
1 79 . 7 1 1 A 14 14 ALA H H 12 8.282 8.700 -0.418 1
1 80 . 7 1 1 A 14 14 ALA HA H 12 4.509 4.522 -0.013 1
1 84 . 7 1 1 A 14 14 ALA N N 12 123.447 128.154 -4.707 1
1 85 . 7 1 1 A 15 15 TYR H H 13 8.383 9.008 -0.625 1
1 86 . 7 1 1 A 15 15 TYR HA H 13 5.126 6.164 -1.038 1
1 93 . 7 1 1 A 15 15 TYR N N 13 119.333 124.554 -5.221 1
1 94 . 7 1 1 A 16 16 VAL H H 14 9.149 9.219 -0.070 1
1 95 . 7 1 1 A 16 16 VAL HA H 14 4.618 4.784 -0.166 1
1 103 . 7 1 1 A 16 16 VAL N N 14 118.904 124.339 -5.435 1
1 104 . 7 1 1 A 17 17 ARG H H 15 8.471 8.601 -0.130 1
1 105 . 7 1 1 A 17 17 ARG HA H 15 4.401 3.996 0.405 1
1 112 . 7 1 1 A 17 17 ARG N N 15 125.066 126.088 -1.022 1
1 113 . 7 1 1 A 18 18 LYS H H 16 8.912 8.101 0.811 1
1 114 . 7 1 1 A 18 18 LYS HA H 16 4.395 4.490 -0.095 1
1 123 . 7 1 1 A 18 18 LYS N N 16 126.761 125.349 1.412 1
1 124 . 7 1 1 A 19 19 ASP H H 17 9.085 8.029 1.056 1
1 125 . 7 1 1 A 19 19 ASP HA H 17 4.287 4.063 0.224 1
1 128 . 7 1 1 A 19 19 ASP N N 17 125.647 115.582 10.065 1
1 129 . 7 1 1 A 20 20 GLY H H 18 8.415 8.422 -0.007 1
1 130 . 7 1 1 A 20 20 GLY HA2 H 18 3.506 3.935 -0.429 1
1 131 . 7 1 1 A 20 20 GLY HA3 H 18 4.017 4.014 0.003 1
1 132 . 7 1 1 A 20 20 GLY N N 18 104.757 105.735 -0.978 1
1 133 . 7 1 1 A 21 21 GLU H H 19 7.710 7.853 -0.143 1
1 134 . 7 1 1 A 21 21 GLU HA H 19 4.525 4.815 -0.290 1
1 139 . 7 1 1 A 21 21 GLU N N 19 119.170 118.995 0.175 1
1 140 . 7 1 1 A 22 22 TRP H H 20 8.677 8.735 -0.058 1
1 141 . 7 1 1 A 22 22 TRP HA H 20 4.989 5.272 -0.283 1
1 150 . 7 1 1 A 22 22 TRP N N 20 122.038 122.917 -0.879 1
1 152 . 7 1 1 A 23 23 VAL H H 21 9.276 8.297 0.979 1
1 153 . 7 1 1 A 23 23 VAL HA H 21 4.548 4.333 0.215 1
1 161 . 7 1 1 A 23 23 VAL N N 21 122.382 117.349 5.033 1
1 162 . 7 1 1 A 24 24 LEU H H 22 8.486 8.527 -0.041 1
1 163 . 7 1 1 A 24 24 LEU HA H 22 4.142 4.980 -0.838 1
1 173 . 7 1 1 A 24 24 LEU N N 22 125.477 125.957 -0.480 1
1 174 . 7 1 1 A 25 25 LEU H H 23 8.510 8.390 0.120 1
1 175 . 7 1 1 A 25 25 LEU HA H 23 4.321 3.306 1.015 1
1 185 . 7 1 1 A 25 25 LEU N N 23 125.983 122.481 3.502 1
1 186 . 7 1 1 A 26 26 SER H H 24 8.316 8.426 -0.110 1
1 187 . 7 1 1 A 26 26 SER HA H 24 4.419 4.174 0.245 1
1 190 . 7 1 1 A 26 26 SER N N 24 115.544 115.082 0.462 1
1 191 . 7 1 1 A 27 27 THR H H 25 7.884 8.189 -0.305 1
1 192 . 7 1 1 A 27 27 THR HA H 25 4.252 4.205 0.047 1
1 197 . 7 1 1 A 27 27 THR N N 25 114.664 113.980 0.684 1
1 198 . 7 1 1 A 28 28 PHE H H 26 8.069 8.159 -0.090 1
1 199 . 7 1 1 A 28 28 PHE HA H 26 4.657 4.369 0.288 1
1 207 . 7 1 1 A 28 28 PHE N N 26 121.669 119.856 1.813 1
1 1 . 8 1 1 A 4 4 TYR H H 2 8.110 8.098 0.012 1
1 2 . 8 1 1 A 4 4 TYR HA H 2 4.599 5.458 -0.859 1
1 9 . 8 1 1 A 4 4 TYR N N 2 120.654 114.674 5.980 1
1 10 . 8 1 1 A 5 5 ILE H H 3 8.066 9.000 -0.934 1
1 11 . 8 1 1 A 5 5 ILE HA H 3 4.306 4.657 -0.351 1
1 21 . 8 1 1 A 5 5 ILE N N 3 127.124 121.897 5.227 1
1 22 . 8 1 1 A 6 6 PRO HA H 4 4.254 4.900 -0.646 1
1 29 . 8 1 1 A 7 7 ARG H H 5 8.242 8.696 -0.454 1
1 30 . 8 1 1 A 7 7 ARG HA H 5 4.254 4.558 -0.304 1
1 37 . 8 1 1 A 7 7 ARG N N 5 120.764 121.882 -1.118 1
1 38 . 8 1 1 A 8 8 ALA H H 6 8.241 8.485 -0.244 1
1 39 . 8 1 1 A 8 8 ALA HA H 6 4.042 4.173 -0.131 1
1 43 . 8 1 1 A 8 8 ALA N N 6 126.330 128.800 -2.470 1
1 44 . 8 1 1 A 9 9 PRO HA H 7 4.254 4.488 -0.234 1
1 51 . 8 1 1 A 10 10 ARG H H 8 8.282 7.776 0.506 1
1 52 . 8 1 1 A 10 10 ARG HA H 8 4.351 4.310 0.041 1
1 59 . 8 1 1 A 10 10 ARG N N 8 120.314 119.271 1.043 1
1 60 . 8 1 1 A 11 11 ASP H H 9 8.197 8.689 -0.492 1
1 61 . 8 1 1 A 11 11 ASP HA H 9 4.572 4.857 -0.285 1
1 64 . 8 1 1 A 11 11 ASP N N 9 120.415 121.616 -1.201 1
1 65 . 8 1 1 A 12 12 GLY H H 10 8.492 8.042 0.450 1
1 66 . 8 1 1 A 12 12 GLY HA2 H 10 3.824 3.901 -0.077 1
1 67 . 8 1 1 A 12 12 GLY HA3 H 10 4.062 3.904 0.158 1
1 68 . 8 1 1 A 12 12 GLY N N 10 108.979 112.687 -3.708 1
1 69 . 8 1 1 A 13 13 GLN H H 11 8.111 7.740 0.371 1
1 70 . 8 1 1 A 13 13 GLN HA H 11 4.454 4.551 -0.097 1
1 77 . 8 1 1 A 13 13 GLN N N 11 118.781 119.424 -0.643 1
1 79 . 8 1 1 A 14 14 ALA H H 12 8.282 8.659 -0.377 1
1 80 . 8 1 1 A 14 14 ALA HA H 12 4.509 4.460 0.049 1
1 84 . 8 1 1 A 14 14 ALA N N 12 123.447 127.885 -4.438 1
1 85 . 8 1 1 A 15 15 TYR H H 13 8.383 8.963 -0.580 1
1 86 . 8 1 1 A 15 15 TYR HA H 13 5.126 6.207 -1.081 1
1 93 . 8 1 1 A 15 15 TYR N N 13 119.333 124.504 -5.171 1
1 94 . 8 1 1 A 16 16 VAL H H 14 9.149 9.325 -0.176 1
1 95 . 8 1 1 A 16 16 VAL HA H 14 4.618 4.785 -0.167 1
1 103 . 8 1 1 A 16 16 VAL N N 14 118.904 124.233 -5.329 1
1 104 . 8 1 1 A 17 17 ARG H H 15 8.471 8.409 0.062 1
1 105 . 8 1 1 A 17 17 ARG HA H 15 4.401 4.084 0.317 1
1 112 . 8 1 1 A 17 17 ARG N N 15 125.066 122.880 2.186 1
1 113 . 8 1 1 A 18 18 LYS H H 16 8.912 8.250 0.662 1
1 114 . 8 1 1 A 18 18 LYS HA H 16 4.395 4.522 -0.127 1
1 123 . 8 1 1 A 18 18 LYS N N 16 126.761 124.707 2.054 1
1 124 . 8 1 1 A 19 19 ASP H H 17 9.085 8.240 0.845 1
1 125 . 8 1 1 A 19 19 ASP HA H 17 4.287 4.179 0.108 1
1 128 . 8 1 1 A 19 19 ASP N N 17 125.647 116.739 8.908 1
1 129 . 8 1 1 A 20 20 GLY H H 18 8.415 8.206 0.209 1
1 130 . 8 1 1 A 20 20 GLY HA2 H 18 3.506 3.899 -0.393 1
1 131 . 8 1 1 A 20 20 GLY HA3 H 18 4.017 3.949 0.068 1
1 132 . 8 1 1 A 20 20 GLY N N 18 104.757 105.345 -0.588 1
1 133 . 8 1 1 A 21 21 GLU H H 19 7.710 7.685 0.025 1
1 134 . 8 1 1 A 21 21 GLU HA H 19 4.525 4.568 -0.043 1
1 139 . 8 1 1 A 21 21 GLU N N 19 119.170 119.369 -0.199 1
1 140 . 8 1 1 A 22 22 TRP H H 20 8.677 8.831 -0.154 1
1 141 . 8 1 1 A 22 22 TRP HA H 20 4.989 5.152 -0.163 1
1 150 . 8 1 1 A 22 22 TRP N N 20 122.038 123.127 -1.089 1
1 152 . 8 1 1 A 23 23 VAL H H 21 9.276 8.361 0.915 1
1 153 . 8 1 1 A 23 23 VAL HA H 21 4.548 4.290 0.258 1
1 161 . 8 1 1 A 23 23 VAL N N 21 122.382 121.379 1.003 1
1 162 . 8 1 1 A 24 24 LEU H H 22 8.486 8.562 -0.076 1
1 163 . 8 1 1 A 24 24 LEU HA H 22 4.142 4.885 -0.743 1
1 173 . 8 1 1 A 24 24 LEU N N 22 125.477 128.059 -2.582 1
1 174 . 8 1 1 A 25 25 LEU H H 23 8.510 8.686 -0.176 1
1 175 . 8 1 1 A 25 25 LEU HA H 23 4.321 3.443 0.878 1
1 185 . 8 1 1 A 25 25 LEU N N 23 125.983 121.753 4.230 1
1 186 . 8 1 1 A 26 26 SER H H 24 8.316 8.342 -0.026 1
1 187 . 8 1 1 A 26 26 SER HA H 24 4.419 4.159 0.260 1
1 190 . 8 1 1 A 26 26 SER N N 24 115.544 114.926 0.618 1
1 191 . 8 1 1 A 27 27 THR H H 25 7.884 7.896 -0.012 1
1 192 . 8 1 1 A 27 27 THR HA H 25 4.252 4.048 0.204 1
1 197 . 8 1 1 A 27 27 THR N N 25 114.664 116.422 -1.758 1
1 198 . 8 1 1 A 28 28 PHE H H 26 8.069 7.894 0.175 1
1 199 . 8 1 1 A 28 28 PHE HA H 26 4.657 4.385 0.272 1
1 207 . 8 1 1 A 28 28 PHE N N 26 121.669 118.917 2.752 1
1 1 . 9 1 1 A 4 4 TYR H H 2 8.110 8.491 -0.381 1
1 2 . 9 1 1 A 4 4 TYR HA H 2 4.599 4.707 -0.108 1
1 9 . 9 1 1 A 4 4 TYR N N 2 120.654 121.131 -0.477 1
1 10 . 9 1 1 A 5 5 ILE H H 3 8.066 8.976 -0.910 1
1 11 . 9 1 1 A 5 5 ILE HA H 3 4.306 4.683 -0.377 1
1 21 . 9 1 1 A 5 5 ILE N N 3 127.124 128.921 -1.797 1
1 22 . 9 1 1 A 6 6 PRO HA H 4 4.254 4.469 -0.215 1
1 29 . 9 1 1 A 7 7 ARG H H 5 8.242 8.374 -0.132 1
1 30 . 9 1 1 A 7 7 ARG HA H 5 4.254 4.391 -0.137 1
1 37 . 9 1 1 A 7 7 ARG N N 5 120.764 121.517 -0.753 1
1 38 . 9 1 1 A 8 8 ALA H H 6 8.241 8.253 -0.012 1
1 39 . 9 1 1 A 8 8 ALA HA H 6 4.042 3.657 0.385 1
1 43 . 9 1 1 A 8 8 ALA N N 6 126.330 128.355 -2.025 1
1 44 . 9 1 1 A 9 9 PRO HA H 7 4.254 4.437 -0.183 1
1 51 . 9 1 1 A 10 10 ARG H H 8 8.282 8.026 0.256 1
1 52 . 9 1 1 A 10 10 ARG HA H 8 4.351 4.783 -0.432 1
1 59 . 9 1 1 A 10 10 ARG N N 8 120.314 120.515 -0.201 1
1 60 . 9 1 1 A 11 11 ASP H H 9 8.197 7.957 0.240 1
1 61 . 9 1 1 A 11 11 ASP HA H 9 4.572 4.593 -0.021 1
1 64 . 9 1 1 A 11 11 ASP N N 9 120.415 119.556 0.859 1
1 65 . 9 1 1 A 12 12 GLY H H 10 8.492 8.108 0.384 1
1 66 . 9 1 1 A 12 12 GLY HA2 H 10 3.824 3.960 -0.136 1
1 67 . 9 1 1 A 12 12 GLY HA3 H 10 4.062 3.962 0.100 1
1 68 . 9 1 1 A 12 12 GLY N N 10 108.979 108.074 0.905 1
1 69 . 9 1 1 A 13 13 GLN H H 11 8.111 7.810 0.301 1
1 70 . 9 1 1 A 13 13 GLN HA H 11 4.454 4.698 -0.244 1
1 77 . 9 1 1 A 13 13 GLN N N 11 118.781 119.396 -0.615 1
1 79 . 9 1 1 A 14 14 ALA H H 12 8.282 8.712 -0.430 1
1 80 . 9 1 1 A 14 14 ALA HA H 12 4.509 4.663 -0.154 1
1 84 . 9 1 1 A 14 14 ALA N N 12 123.447 128.451 -5.004 1
1 85 . 9 1 1 A 15 15 TYR H H 13 8.383 9.011 -0.628 1
1 86 . 9 1 1 A 15 15 TYR HA H 13 5.126 5.791 -0.665 1
1 93 . 9 1 1 A 15 15 TYR N N 13 119.333 124.469 -5.136 1
1 94 . 9 1 1 A 16 16 VAL H H 14 9.149 8.985 0.164 1
1 95 . 9 1 1 A 16 16 VAL HA H 14 4.618 4.789 -0.171 1
1 103 . 9 1 1 A 16 16 VAL N N 14 118.904 123.875 -4.971 1
1 104 . 9 1 1 A 17 17 ARG H H 15 8.471 8.554 -0.083 1
1 105 . 9 1 1 A 17 17 ARG HA H 15 4.401 4.307 0.094 1
1 112 . 9 1 1 A 17 17 ARG N N 15 125.066 126.493 -1.427 1
1 113 . 9 1 1 A 18 18 LYS H H 16 8.912 8.232 0.680 1
1 114 . 9 1 1 A 18 18 LYS HA H 16 4.395 4.772 -0.377 1
1 123 . 9 1 1 A 18 18 LYS N N 16 126.761 124.207 2.554 1
1 124 . 9 1 1 A 19 19 ASP H H 17 9.085 8.698 0.387 1
1 125 . 9 1 1 A 19 19 ASP HA H 17 4.287 4.225 0.062 1
1 128 . 9 1 1 A 19 19 ASP N N 17 125.647 120.713 4.934 1
1 129 . 9 1 1 A 20 20 GLY H H 18 8.415 8.363 0.052 1
1 130 . 9 1 1 A 20 20 GLY HA2 H 18 3.506 3.789 -0.283 1
1 131 . 9 1 1 A 20 20 GLY HA3 H 18 4.017 3.838 0.179 1
1 132 . 9 1 1 A 20 20 GLY N N 18 104.757 112.201 -7.444 1
1 133 . 9 1 1 A 21 21 GLU H H 19 7.710 7.840 -0.130 1
1 134 . 9 1 1 A 21 21 GLU HA H 19 4.525 4.844 -0.319 1
1 139 . 9 1 1 A 21 21 GLU N N 19 119.170 119.229 -0.059 1
1 140 . 9 1 1 A 22 22 TRP H H 20 8.677 8.714 -0.037 1
1 141 . 9 1 1 A 22 22 TRP HA H 20 4.989 5.299 -0.310 1
1 150 . 9 1 1 A 22 22 TRP N N 20 122.038 122.307 -0.269 1
1 152 . 9 1 1 A 23 23 VAL H H 21 9.276 8.415 0.861 1
1 153 . 9 1 1 A 23 23 VAL HA H 21 4.548 4.373 0.175 1
1 161 . 9 1 1 A 23 23 VAL N N 21 122.382 117.477 4.905 1
1 162 . 9 1 1 A 24 24 LEU H H 22 8.486 8.358 0.128 1
1 163 . 9 1 1 A 24 24 LEU HA H 22 4.142 4.285 -0.143 1
1 173 . 9 1 1 A 24 24 LEU N N 22 125.477 125.901 -0.424 1
1 174 . 9 1 1 A 25 25 LEU H H 23 8.510 8.612 -0.102 1
1 175 . 9 1 1 A 25 25 LEU HA H 23 4.321 3.308 1.013 1
1 185 . 9 1 1 A 25 25 LEU N N 23 125.983 122.474 3.509 1
1 186 . 9 1 1 A 26 26 SER H H 24 8.316 8.473 -0.157 1
1 187 . 9 1 1 A 26 26 SER HA H 24 4.419 4.161 0.258 1
1 190 . 9 1 1 A 26 26 SER N N 24 115.544 115.033 0.511 1
1 191 . 9 1 1 A 27 27 THR H H 25 7.884 8.136 -0.252 1
1 192 . 9 1 1 A 27 27 THR HA H 25 4.252 4.205 0.047 1
1 197 . 9 1 1 A 27 27 THR N N 25 114.664 113.870 0.794 1
1 198 . 9 1 1 A 28 28 PHE H H 26 8.069 8.141 -0.072 1
1 199 . 9 1 1 A 28 28 PHE HA H 26 4.657 4.437 0.220 1
1 207 . 9 1 1 A 28 28 PHE N N 26 121.669 120.117 1.552 1
1 1 . 10 1 1 A 4 4 TYR H H 2 8.110 8.798 -0.688 1
1 2 . 10 1 1 A 4 4 TYR HA H 2 4.599 4.854 -0.255 1
1 9 . 10 1 1 A 4 4 TYR N N 2 120.654 123.164 -2.510 1
1 10 . 10 1 1 A 5 5 ILE H H 3 8.066 8.527 -0.461 1
1 11 . 10 1 1 A 5 5 ILE HA H 3 4.306 4.688 -0.382 1
1 21 . 10 1 1 A 5 5 ILE N N 3 127.124 128.041 -0.917 1
1 22 . 10 1 1 A 6 6 PRO HA H 4 4.254 4.837 -0.583 1
1 29 . 10 1 1 A 7 7 ARG H H 5 8.242 8.634 -0.392 1
1 30 . 10 1 1 A 7 7 ARG HA H 5 4.254 4.383 -0.129 1
1 37 . 10 1 1 A 7 7 ARG N N 5 120.764 121.983 -1.219 1
1 38 . 10 1 1 A 8 8 ALA H H 6 8.241 7.984 0.257 1
1 39 . 10 1 1 A 8 8 ALA HA H 6 4.042 3.893 0.149 1
1 43 . 10 1 1 A 8 8 ALA N N 6 126.330 128.859 -2.529 1
1 44 . 10 1 1 A 9 9 PRO HA H 7 4.254 4.421 -0.167 1
1 51 . 10 1 1 A 10 10 ARG H H 8 8.282 8.042 0.240 1
1 52 . 10 1 1 A 10 10 ARG HA H 8 4.351 4.742 -0.391 1
1 59 . 10 1 1 A 10 10 ARG N N 8 120.314 119.214 1.100 1
1 60 . 10 1 1 A 11 11 ASP H H 9 8.197 8.154 0.043 1
1 61 . 10 1 1 A 11 11 ASP HA H 9 4.572 4.595 -0.023 1
1 64 . 10 1 1 A 11 11 ASP N N 9 120.415 119.752 0.663 1
1 65 . 10 1 1 A 12 12 GLY H H 10 8.492 7.845 0.647 1
1 66 . 10 1 1 A 12 12 GLY HA2 H 10 3.824 3.969 -0.145 1
1 67 . 10 1 1 A 12 12 GLY HA3 H 10 4.062 3.970 0.092 1
1 68 . 10 1 1 A 12 12 GLY N N 10 108.979 106.464 2.515 1
1 69 . 10 1 1 A 13 13 GLN H H 11 8.111 7.691 0.420 1
1 70 . 10 1 1 A 13 13 GLN HA H 11 4.454 4.797 -0.343 1
1 77 . 10 1 1 A 13 13 GLN N N 11 118.781 117.522 1.259 1
1 79 . 10 1 1 A 14 14 ALA H H 12 8.282 8.716 -0.434 1
1 80 . 10 1 1 A 14 14 ALA HA H 12 4.509 4.411 0.098 1
1 84 . 10 1 1 A 14 14 ALA N N 12 123.447 128.440 -4.993 1
1 85 . 10 1 1 A 15 15 TYR H H 13 8.383 9.046 -0.663 1
1 86 . 10 1 1 A 15 15 TYR HA H 13 5.126 6.335 -1.209 1
1 93 . 10 1 1 A 15 15 TYR N N 13 119.333 121.729 -2.396 1
1 94 . 10 1 1 A 16 16 VAL H H 14 9.149 9.158 -0.009 1
1 95 . 10 1 1 A 16 16 VAL HA H 14 4.618 4.682 -0.064 1
1 103 . 10 1 1 A 16 16 VAL N N 14 118.904 124.769 -5.865 1
1 104 . 10 1 1 A 17 17 ARG H H 15 8.471 8.439 0.032 1
1 105 . 10 1 1 A 17 17 ARG HA H 15 4.401 4.314 0.087 1
1 112 . 10 1 1 A 17 17 ARG N N 15 125.066 126.440 -1.374 1
1 113 . 10 1 1 A 18 18 LYS H H 16 8.912 8.534 0.378 1
1 114 . 10 1 1 A 18 18 LYS HA H 16 4.395 4.571 -0.176 1
1 123 . 10 1 1 A 18 18 LYS N N 16 126.761 123.157 3.604 1
1 124 . 10 1 1 A 19 19 ASP H H 17 9.085 8.570 0.515 1
1 125 . 10 1 1 A 19 19 ASP HA H 17 4.287 4.198 0.089 1
1 128 . 10 1 1 A 19 19 ASP N N 17 125.647 121.003 4.644 1
1 129 . 10 1 1 A 20 20 GLY H H 18 8.415 7.446 0.969 1
1 130 . 10 1 1 A 20 20 GLY HA2 H 18 3.506 3.960 -0.454 1
1 131 . 10 1 1 A 20 20 GLY HA3 H 18 4.017 4.028 -0.011 1
1 132 . 10 1 1 A 20 20 GLY N N 18 104.757 105.662 -0.905 1
1 133 . 10 1 1 A 21 21 GLU H H 19 7.710 7.753 -0.043 1
1 134 . 10 1 1 A 21 21 GLU HA H 19 4.525 4.835 -0.310 1
1 139 . 10 1 1 A 21 21 GLU N N 19 119.170 119.043 0.127 1
1 140 . 10 1 1 A 22 22 TRP H H 20 8.677 8.744 -0.067 1
1 141 . 10 1 1 A 22 22 TRP HA H 20 4.989 5.317 -0.328 1
1 150 . 10 1 1 A 22 22 TRP N N 20 122.038 122.948 -0.910 1
1 152 . 10 1 1 A 23 23 VAL H H 21 9.276 8.556 0.720 1
1 153 . 10 1 1 A 23 23 VAL HA H 21 4.548 4.539 0.009 1
1 161 . 10 1 1 A 23 23 VAL N N 21 122.382 118.324 4.058 1
1 162 . 10 1 1 A 24 24 LEU H H 22 8.486 8.274 0.212 1
1 163 . 10 1 1 A 24 24 LEU HA H 22 4.142 4.533 -0.391 1
1 173 . 10 1 1 A 24 24 LEU N N 22 125.477 126.378 -0.901 1
1 174 . 10 1 1 A 25 25 LEU H H 23 8.510 8.419 0.091 1
1 175 . 10 1 1 A 25 25 LEU HA H 23 4.321 3.296 1.025 1
1 185 . 10 1 1 A 25 25 LEU N N 23 125.983 122.132 3.851 1
1 186 . 10 1 1 A 26 26 SER H H 24 8.316 8.390 -0.074 1
1 187 . 10 1 1 A 26 26 SER HA H 24 4.419 4.132 0.287 1
1 190 . 10 1 1 A 26 26 SER N N 24 115.544 114.965 0.579 1
1 191 . 10 1 1 A 27 27 THR H H 25 7.884 7.888 -0.004 1
1 192 . 10 1 1 A 27 27 THR HA H 25 4.252 4.158 0.094 1
1 197 . 10 1 1 A 27 27 THR N N 25 114.664 113.826 0.838 1
1 198 . 10 1 1 A 28 28 PHE H H 26 8.069 7.768 0.301 1
1 199 . 10 1 1 A 28 28 PHE HA H 26 4.657 4.446 0.211 1
1 207 . 10 1 1 A 28 28 PHE N N 26 121.669 119.922 1.747 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 23 0.422 1
5 1 1 1 "RMS(OBS, PRED)" HA 27 0.315 1
6 1 1 1 "RMS(OBS, PRED)" N 23 3.297 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 23 0.454 1
11 1 2 1 "RMS(OBS, PRED)" HA 27 0.391 1
12 1 2 1 "RMS(OBS, PRED)" N 23 3.551 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 23 0.379 1
17 1 3 1 "RMS(OBS, PRED)" HA 27 0.389 1
18 1 3 1 "RMS(OBS, PRED)" N 23 3.462 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 23 0.440 1
23 1 4 1 "RMS(OBS, PRED)" HA 27 0.303 1
24 1 4 1 "RMS(OBS, PRED)" N 23 3.511 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 23 0.399 1
29 1 5 1 "RMS(OBS, PRED)" HA 27 0.382 1
30 1 5 1 "RMS(OBS, PRED)" N 23 3.197 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 23 0.351 1
35 1 6 1 "RMS(OBS, PRED)" HA 27 0.421 1
36 1 6 1 "RMS(OBS, PRED)" N 23 2.464 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 23 0.484 1
41 1 7 1 "RMS(OBS, PRED)" HA 27 0.408 1
42 1 7 1 "RMS(OBS, PRED)" N 23 3.305 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 23 0.458 1
47 1 8 1 "RMS(OBS, PRED)" HA 27 0.423 1
48 1 8 1 "RMS(OBS, PRED)" N 23 3.621 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 23 0.397 1
53 1 9 1 "RMS(OBS, PRED)" HA 27 0.330 1
54 1 9 1 "RMS(OBS, PRED)" N 23 3.122 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 23 0.437 1
59 1 10 1 "RMS(OBS, PRED)" HA 27 0.401 1
60 1 10 1 "RMS(OBS, PRED)" N 23 2.730 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 1 . 1 1 A 4 4 TYR H H 2 8.110 8.542 -0.432 2
1 2 . 1 1 A 4 4 TYR HA H 2 4.599 5.054 -0.455 2
1 9 . 1 1 A 4 4 TYR N N 2 120.654 121.508 -0.854 2
1 10 . 1 1 A 5 5 ILE H H 3 8.066 8.628 -0.562 2
1 11 . 1 1 A 5 5 ILE HA H 3 4.306 4.487 -0.181 2
1 21 . 1 1 A 5 5 ILE N N 3 127.124 126.690 0.434 2
1 22 . 1 1 A 6 6 PRO HA H 4 4.254 4.570 -0.316 2
1 29 . 1 1 A 7 7 ARG H H 5 8.242 8.560 -0.318 2
1 30 . 1 1 A 7 7 ARG HA H 5 4.254 4.456 -0.202 2
1 37 . 1 1 A 7 7 ARG N N 5 120.764 121.400 -0.636 2
1 38 . 1 1 A 8 8 ALA H H 6 8.241 8.261 -0.020 2
1 39 . 1 1 A 8 8 ALA HA H 6 4.042 4.020 0.022 2
1 43 . 1 1 A 8 8 ALA N N 6 126.330 128.189 -1.859 2
1 44 . 1 1 A 9 9 PRO HA H 7 4.254 4.476 -0.222 2
1 51 . 1 1 A 10 10 ARG H H 8 8.282 7.932 0.350 2
1 52 . 1 1 A 10 10 ARG HA H 8 4.351 4.525 -0.174 2
1 59 . 1 1 A 10 10 ARG N N 8 120.314 119.510 0.804 2
1 60 . 1 1 A 11 11 ASP H H 9 8.197 8.100 0.097 2
1 61 . 1 1 A 11 11 ASP HA H 9 4.572 4.616 -0.044 2
1 64 . 1 1 A 11 11 ASP N N 9 120.415 119.889 0.526 2
1 65 . 1 1 A 12 12 GLY H H 10 8.492 7.870 0.623 2
1 66 . 1 1 A 12 12 GLY HA2 H 10 3.824 3.942 -0.118 2
1 67 . 1 1 A 12 12 GLY HA3 H 10 4.062 3.946 0.116 2
1 68 . 1 1 A 12 12 GLY N N 10 108.979 108.590 0.389 2
1 69 . 1 1 A 13 13 GLN H H 11 8.111 7.700 0.411 2
1 70 . 1 1 A 13 13 GLN HA H 11 4.454 4.684 -0.230 2
1 77 . 1 1 A 13 13 GLN N N 11 118.781 118.503 0.278 2
1 79 . 1 1 A 14 14 ALA H H 12 8.282 8.670 -0.388 2
1 80 . 1 1 A 14 14 ALA HA H 12 4.509 4.496 0.013 2
1 84 . 1 1 A 14 14 ALA N N 12 123.447 128.263 -4.817 2
1 85 . 1 1 A 15 15 TYR H H 13 8.383 8.936 -0.553 2
1 86 . 1 1 A 15 15 TYR HA H 13 5.126 6.100 -0.974 2
1 93 . 1 1 A 15 15 TYR N N 13 119.333 123.682 -4.349 2
1 94 . 1 1 A 16 16 VAL H H 14 9.149 9.235 -0.086 2
1 95 . 1 1 A 16 16 VAL HA H 14 4.618 4.688 -0.070 2
1 103 . 1 1 A 16 16 VAL N N 14 118.904 124.579 -5.675 2
1 104 . 1 1 A 17 17 ARG H H 15 8.471 8.522 -0.051 2
1 105 . 1 1 A 17 17 ARG HA H 15 4.401 4.330 0.071 2
1 112 . 1 1 A 17 17 ARG N N 15 125.066 126.000 -0.934 2
1 113 . 1 1 A 18 18 LYS H H 16 8.912 8.322 0.590 2
1 114 . 1 1 A 18 18 LYS HA H 16 4.395 4.691 -0.296 2
1 123 . 1 1 A 18 18 LYS N N 16 126.761 124.464 2.297 2
1 124 . 1 1 A 19 19 ASP H H 17 9.085 8.533 0.552 2
1 125 . 1 1 A 19 19 ASP HA H 17 4.287 4.326 -0.039 2
1 128 . 1 1 A 19 19 ASP N N 17 125.647 120.747 4.900 2
1 129 . 1 1 A 20 20 GLY H H 18 8.415 8.264 0.151 2
1 130 . 1 1 A 20 20 GLY HA2 H 18 3.506 3.804 -0.298 2
1 131 . 1 1 A 20 20 GLY HA3 H 18 4.017 3.877 0.140 2
1 132 . 1 1 A 20 20 GLY N N 18 104.757 109.491 -4.734 2
1 133 . 1 1 A 21 21 GLU H H 19 7.710 7.746 -0.036 2
1 134 . 1 1 A 21 21 GLU HA H 19 4.525 4.756 -0.231 2
1 139 . 1 1 A 21 21 GLU N N 19 119.170 119.177 -0.007 2
1 140 . 1 1 A 22 22 TRP H H 20 8.677 8.744 -0.067 2
1 141 . 1 1 A 22 22 TRP HA H 20 4.989 5.285 -0.296 2
1 150 . 1 1 A 22 22 TRP N N 20 122.038 122.636 -0.598 2
1 152 . 1 1 A 23 23 VAL H H 21 9.276 8.524 0.752 2
1 153 . 1 1 A 23 23 VAL HA H 21 4.548 4.535 0.013 2
1 161 . 1 1 A 23 23 VAL N N 21 122.382 118.517 3.865 2
1 162 . 1 1 A 24 24 LEU H H 22 8.486 8.431 0.054 2
1 163 . 1 1 A 24 24 LEU HA H 22 4.142 4.479 -0.337 2
1 173 . 1 1 A 24 24 LEU N N 22 125.477 126.769 -1.292 2
1 174 . 1 1 A 25 25 LEU H H 23 8.510 8.518 -0.008 2
1 175 . 1 1 A 25 25 LEU HA H 23 4.321 3.472 0.849 2
1 185 . 1 1 A 25 25 LEU N N 23 125.983 122.140 3.843 2
1 186 . 1 1 A 26 26 SER H H 24 8.316 8.390 -0.074 2
1 187 . 1 1 A 26 26 SER HA H 24 4.419 4.147 0.272 2
1 190 . 1 1 A 26 26 SER N N 24 115.544 114.914 0.630 2
1 191 . 1 1 A 27 27 THR H H 25 7.884 7.978 -0.094 2
1 192 . 1 1 A 27 27 THR HA H 25 4.252 4.085 0.167 2
1 197 . 1 1 A 27 27 THR N N 25 114.664 115.332 -0.668 2
1 198 . 1 1 A 28 28 PHE H H 26 8.069 7.868 0.201 2
1 199 . 1 1 A 28 28 PHE HA H 26 4.657 4.387 0.270 2
1 207 . 1 1 A 28 28 PHE N N 26 121.669 119.248 2.421 2
stop_
save_