data_25092 save_entry_information _Entry.Sf_category entry_information _Entry.NMR_STAR_version 3.0.9.13 _Entry.Entry_ID 25092 _Entry.PDB_ID 2MRU save_ save_delta_chem_shifts _Entity_delta_chem_shifts.Sf_category delta_chem_shifts _Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts _Entity_delta_chem_shifts.Model_type single _Entity_delta_chem_shifts.Entry_ID 25092 _Entity_delta_chem_shifts.ID 1 loop_ _Delta_CS.Atom_chem_shift_ID _Delta_CS.Entity_delta_chem_shifts_ID _Delta_CS.Conformer_ID _Delta_CS.Assembly_atom_ID _Delta_CS.Entity_assembly_ID _Delta_CS.Entity_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.Corrected_CS_value _Delta_CS.Sparta_CS_value _Delta_CS.Delta_CS_value _Delta_CS.Entry_ID 1 1 1 . 1 1 2 2 ILE N N 2 121.346 121.346 123.705 -2.359 25092 2 1 1 . 1 1 2 2 ILE H H 2 8.707 8.707 8.109 0.598 25092 3 1 1 . 1 1 3 3 HIS N N 3 125.254 125.254 125.394 -0.140 25092 4 1 1 . 1 1 3 3 HIS H H 3 9.080 9.080 8.351 0.729 25092 5 1 1 . 1 1 4 4 SER N N 4 118.107 118.107 119.217 -1.110 25092 6 1 1 . 1 1 4 4 SER H H 4 8.946 8.946 8.533 0.413 25092 7 1 1 . 1 1 5 5 SER N N 5 114.278 114.278 118.012 -3.734 25092 8 1 1 . 1 1 5 5 SER H H 5 8.753 8.753 8.436 0.317 25092 9 1 1 . 1 1 6 6 VAL N N 6 120.995 120.995 125.648 -4.653 25092 10 1 1 . 1 1 6 6 VAL H H 6 8.270 8.270 8.822 -0.552 25092 11 1 1 . 1 1 7 7 LYS N N 7 128.801 128.801 127.869 0.932 25092 12 1 1 . 1 1 7 7 LYS H H 7 9.202 9.202 7.990 1.212 25092 13 1 1 . 1 1 8 8 ARG N N 8 120.582 120.582 121.058 -0.476 25092 14 1 1 . 1 1 8 8 ARG H H 8 8.446 8.446 8.479 -0.033 25092 15 1 1 . 1 1 9 9 TRP N N 9 131.711 131.711 130.616 1.095 25092 16 1 1 . 1 1 9 9 TRP H H 9 8.969 8.969 8.820 0.149 25092 17 1 1 . 1 1 14 14 ALA N N 14 124.141 124.141 125.104 -0.963 25092 18 1 1 . 1 1 14 14 ALA H H 14 9.341 9.341 8.116 1.225 25092 19 1 1 . 1 1 15 15 VAL N N 15 115.416 115.416 122.802 -7.386 25092 20 1 1 . 1 1 15 15 VAL H H 15 8.516 8.516 8.611 -0.095 25092 21 1 1 . 1 1 17 17 ILE N N 17 122.124 122.124 129.117 -6.993 25092 22 1 1 . 1 1 17 17 ILE H H 17 8.069 8.069 8.306 -0.237 25092 23 1 1 . 1 1 19 19 ALA N N 19 130.051 130.051 127.085 2.966 25092 24 1 1 . 1 1 19 19 ALA H H 19 9.513 9.513 8.572 0.941 25092 25 1 1 . 1 1 20 20 THR N N 20 108.945 108.945 115.807 -6.862 25092 26 1 1 . 1 1 20 20 THR H H 20 8.576 8.576 8.244 0.332 25092 27 1 1 . 1 1 21 21 LEU N N 21 121.150 121.150 122.009 -0.859 25092 28 1 1 . 1 1 21 21 LEU H H 21 7.105 7.105 7.864 -0.759 25092 29 1 1 . 1 1 22 22 MET N N 22 117.925 117.925 119.213 -1.288 25092 30 1 1 . 1 1 22 22 MET H H 22 7.601 7.601 7.604 -0.003 25092 31 1 1 . 1 1 23 23 GLN N N 23 116.324 116.324 117.697 -1.373 25092 32 1 1 . 1 1 23 23 GLN H H 23 7.997 7.997 8.035 -0.038 25092 33 1 1 . 1 1 24 24 ALA N N 24 122.090 122.090 122.388 -0.298 25092 34 1 1 . 1 1 24 24 ALA H H 24 7.711 7.711 7.471 0.240 25092 35 1 1 . 1 1 25 25 LEU N N 25 115.349 115.349 117.041 -1.692 25092 36 1 1 . 1 1 25 25 LEU H H 25 7.493 7.493 7.588 -0.095 25092 37 1 1 . 1 1 26 26 ASN N N 26 118.502 118.502 116.433 2.069 25092 38 1 1 . 1 1 26 26 ASN H H 26 7.967 7.967 7.515 0.452 25092 39 1 1 . 1 1 27 27 LEU N N 27 119.031 119.031 113.625 5.406 25092 40 1 1 . 1 1 27 27 LEU H H 27 8.216 8.216 8.179 0.037 25092 41 1 1 . 1 1 28 28 ASN N N 28 120.652 120.652 117.123 3.529 25092 42 1 1 . 1 1 28 28 ASN H H 28 8.767 8.767 8.342 0.425 25092 43 1 1 . 1 1 29 29 ILE N N 29 120.521 120.521 119.647 0.874 25092 44 1 1 . 1 1 29 29 ILE H H 29 8.518 8.518 8.566 -0.048 25092 45 1 1 . 1 1 30 30 ASP N N 30 121.678 121.678 120.748 0.930 25092 46 1 1 . 1 1 30 30 ASP H H 30 9.108 9.108 8.655 0.453 25092 47 1 1 . 1 1 31 31 ASP N N 31 121.847 121.847 118.862 2.985 25092 48 1 1 . 1 1 31 31 ASP H H 31 8.091 8.091 8.177 -0.086 25092 49 1 1 . 1 1 32 32 GLU N N 32 121.021 121.021 120.312 0.709 25092 50 1 1 . 1 1 32 32 GLU H H 32 8.664 8.664 8.614 0.050 25092 51 1 1 . 1 1 33 33 VAL N N 33 115.250 115.250 118.578 -3.328 25092 52 1 1 . 1 1 33 33 VAL H H 33 8.483 8.483 8.594 -0.111 25092 53 1 1 . 1 1 34 34 LYS N N 34 122.218 122.218 124.951 -2.733 25092 54 1 1 . 1 1 34 34 LYS H H 34 8.962 8.962 8.543 0.419 25092 55 1 1 . 1 1 35 35 ILE N N 35 124.281 124.281 128.856 -4.575 25092 56 1 1 . 1 1 35 35 ILE H H 35 8.821 8.821 8.521 0.300 25092 57 1 1 . 1 1 36 36 ASP N N 36 126.160 126.160 128.402 -2.242 25092 58 1 1 . 1 1 36 36 ASP H H 36 9.002 9.002 8.449 0.553 25092 59 1 1 . 1 1 37 37 LEU N N 37 123.524 123.524 123.734 -0.210 25092 60 1 1 . 1 1 37 37 LEU H H 37 8.642 8.642 8.463 0.179 25092 61 1 1 . 1 1 38 38 VAL N N 38 126.792 126.792 124.779 2.013 25092 62 1 1 . 1 1 38 38 VAL H H 38 8.773 8.773 7.954 0.819 25092 63 1 1 . 1 1 39 39 ASP N N 39 127.349 127.349 126.080 1.269 25092 64 1 1 . 1 1 39 39 ASP H H 39 9.168 9.168 9.018 0.150 25092 65 1 1 . 1 1 40 40 GLY N N 40 103.109 103.109 103.267 -0.158 25092 66 1 1 . 1 1 40 40 GLY H H 40 8.431 8.431 8.368 0.063 25092 67 1 1 . 1 1 41 41 LYS N N 41 117.131 117.131 118.985 -1.854 25092 68 1 1 . 1 1 41 41 LYS H H 41 7.687 7.687 7.718 -0.031 25092 69 1 1 . 1 1 42 42 LEU N N 42 119.995 119.995 122.157 -2.162 25092 70 1 1 . 1 1 42 42 LEU H H 42 8.598 8.598 8.472 0.126 25092 71 1 1 . 1 1 43 43 ILE N N 43 123.912 123.912 126.616 -2.704 25092 72 1 1 . 1 1 43 43 ILE H H 43 9.096 9.096 8.892 0.204 25092 73 1 1 . 1 1 44 44 ILE N N 44 126.851 126.851 129.143 -2.292 25092 74 1 1 . 1 1 44 44 ILE H H 44 9.445 9.445 8.431 1.014 25092 75 1 1 . 1 1 45 45 GLU N N 45 127.013 127.013 127.691 -0.678 25092 76 1 1 . 1 1 45 45 GLU H H 45 8.975 8.975 8.260 0.715 25092 77 1 1 . 1 1 47 47 VAL N N 47 124.329 124.329 126.445 -2.116 25092 78 1 1 . 1 1 47 47 VAL H H 47 7.924 7.924 8.478 -0.554 25092 79 1 1 . 1 1 48 48 ARG N N 48 126.777 126.777 126.344 0.433 25092 80 1 1 . 1 1 48 48 ARG H H 48 8.675 8.675 8.207 0.468 25092 81 1 1 . 1 1 49 49 LYS N N 49 124.091 124.091 125.817 -1.726 25092 82 1 1 . 1 1 49 49 LYS H H 49 8.574 8.574 8.669 -0.095 25092 83 1 2 . 1 1 2 2 ILE N N 2 121.346 121.346 120.638 0.708 25092 84 1 2 . 1 1 2 2 ILE H H 2 8.707 8.707 8.146 0.561 25092 85 1 2 . 1 1 3 3 HIS N N 3 125.254 125.254 125.638 -0.384 25092 86 1 2 . 1 1 3 3 HIS H H 3 9.080 9.080 8.681 0.399 25092 87 1 2 . 1 1 4 4 SER N N 4 118.107 118.107 119.490 -1.383 25092 88 1 2 . 1 1 4 4 SER H H 4 8.946 8.946 8.362 0.584 25092 89 1 2 . 1 1 5 5 SER N N 5 114.278 114.278 119.390 -5.112 25092 90 1 2 . 1 1 5 5 SER H H 5 8.753 8.753 8.483 0.270 25092 91 1 2 . 1 1 6 6 VAL N N 6 120.995 120.995 125.514 -4.519 25092 92 1 2 . 1 1 6 6 VAL H H 6 8.270 8.270 8.696 -0.426 25092 93 1 2 . 1 1 7 7 LYS N N 7 128.801 128.801 128.204 0.597 25092 94 1 2 . 1 1 7 7 LYS H H 7 9.202 9.202 8.083 1.119 25092 95 1 2 . 1 1 8 8 ARG N N 8 120.582 120.582 120.659 -0.077 25092 96 1 2 . 1 1 8 8 ARG H H 8 8.446 8.446 8.465 -0.019 25092 97 1 2 . 1 1 9 9 TRP N N 9 131.711 131.711 130.504 1.207 25092 98 1 2 . 1 1 9 9 TRP H H 9 8.969 8.969 9.043 -0.074 25092 99 1 2 . 1 1 14 14 ALA N N 14 124.141 124.141 127.419 -3.278 25092 100 1 2 . 1 1 14 14 ALA H H 14 9.341 9.341 8.610 0.731 25092 101 1 2 . 1 1 15 15 VAL N N 15 115.416 115.416 121.834 -6.418 25092 102 1 2 . 1 1 15 15 VAL H H 15 8.516 8.516 8.521 -0.005 25092 103 1 2 . 1 1 17 17 ILE N N 17 122.124 122.124 126.849 -4.725 25092 104 1 2 . 1 1 17 17 ILE H H 17 8.069 8.069 8.116 -0.047 25092 105 1 2 . 1 1 19 19 ALA N N 19 130.051 130.051 125.672 4.379 25092 106 1 2 . 1 1 19 19 ALA H H 19 9.513 9.513 8.592 0.921 25092 107 1 2 . 1 1 20 20 THR N N 20 108.945 108.945 112.314 -3.369 25092 108 1 2 . 1 1 20 20 THR H H 20 8.576 8.576 8.270 0.306 25092 109 1 2 . 1 1 21 21 LEU N N 21 121.150 121.150 121.961 -0.811 25092 110 1 2 . 1 1 21 21 LEU H H 21 7.105 7.105 7.671 -0.566 25092 111 1 2 . 1 1 22 22 MET N N 22 117.925 117.925 118.135 -0.210 25092 112 1 2 . 1 1 22 22 MET H H 22 7.601 7.601 7.496 0.105 25092 113 1 2 . 1 1 23 23 GLN N N 23 116.324 116.324 118.552 -2.228 25092 114 1 2 . 1 1 23 23 GLN H H 23 7.997 7.997 8.410 -0.413 25092 115 1 2 . 1 1 24 24 ALA N N 24 122.090 122.090 121.558 0.532 25092 116 1 2 . 1 1 24 24 ALA H H 24 7.711 7.711 7.522 0.189 25092 117 1 2 . 1 1 25 25 LEU N N 25 115.349 115.349 116.934 -1.585 25092 118 1 2 . 1 1 25 25 LEU H H 25 7.493 7.493 7.587 -0.094 25092 119 1 2 . 1 1 26 26 ASN N N 26 118.502 118.502 116.545 1.957 25092 120 1 2 . 1 1 26 26 ASN H H 26 7.967 7.967 7.691 0.276 25092 121 1 2 . 1 1 27 27 LEU N N 27 119.031 119.031 114.545 4.486 25092 122 1 2 . 1 1 27 27 LEU H H 27 8.216 8.216 8.050 0.166 25092 123 1 2 . 1 1 28 28 ASN N N 28 120.652 120.652 118.982 1.670 25092 124 1 2 . 1 1 28 28 ASN H H 28 8.767 8.767 8.381 0.386 25092 125 1 2 . 1 1 29 29 ILE N N 29 120.521 120.521 121.141 -0.620 25092 126 1 2 . 1 1 29 29 ILE H H 29 8.518 8.518 8.386 0.132 25092 127 1 2 . 1 1 30 30 ASP N N 30 121.678 121.678 123.602 -1.924 25092 128 1 2 . 1 1 30 30 ASP H H 30 9.108 9.108 8.585 0.523 25092 129 1 2 . 1 1 31 31 ASP N N 31 121.847 121.847 119.431 2.416 25092 130 1 2 . 1 1 31 31 ASP H H 31 8.091 8.091 7.897 0.194 25092 131 1 2 . 1 1 32 32 GLU N N 32 121.021 121.021 120.491 0.530 25092 132 1 2 . 1 1 32 32 GLU H H 32 8.664 8.664 8.371 0.293 25092 133 1 2 . 1 1 33 33 VAL N N 33 115.250 115.250 117.748 -2.498 25092 134 1 2 . 1 1 33 33 VAL H H 33 8.483 8.483 8.561 -0.078 25092 135 1 2 . 1 1 34 34 LYS N N 34 122.218 122.218 125.747 -3.529 25092 136 1 2 . 1 1 34 34 LYS H H 34 8.962 8.962 8.774 0.188 25092 137 1 2 . 1 1 35 35 ILE N N 35 124.281 124.281 129.596 -5.315 25092 138 1 2 . 1 1 35 35 ILE H H 35 8.821 8.821 8.525 0.296 25092 139 1 2 . 1 1 36 36 ASP N N 36 126.160 126.160 128.669 -2.509 25092 140 1 2 . 1 1 36 36 ASP H H 36 9.002 9.002 8.693 0.309 25092 141 1 2 . 1 1 37 37 LEU N N 37 123.524 123.524 122.920 0.604 25092 142 1 2 . 1 1 37 37 LEU H H 37 8.642 8.642 8.353 0.289 25092 143 1 2 . 1 1 38 38 VAL N N 38 126.792 126.792 127.624 -0.832 25092 144 1 2 . 1 1 38 38 VAL H H 38 8.773 8.773 8.252 0.521 25092 145 1 2 . 1 1 39 39 ASP N N 39 127.349 127.349 127.370 -0.021 25092 146 1 2 . 1 1 39 39 ASP H H 39 9.168 9.168 9.089 0.079 25092 147 1 2 . 1 1 40 40 GLY N N 40 103.109 103.109 102.079 1.030 25092 148 1 2 . 1 1 40 40 GLY H H 40 8.431 8.431 8.331 0.100 25092 149 1 2 . 1 1 41 41 LYS N N 41 117.131 117.131 119.959 -2.828 25092 150 1 2 . 1 1 41 41 LYS H H 41 7.687 7.687 7.637 0.050 25092 151 1 2 . 1 1 42 42 LEU N N 42 119.995 119.995 123.552 -3.557 25092 152 1 2 . 1 1 42 42 LEU H H 42 8.598 8.598 8.587 0.011 25092 153 1 2 . 1 1 43 43 ILE N N 43 123.912 123.912 126.818 -2.906 25092 154 1 2 . 1 1 43 43 ILE H H 43 9.096 9.096 9.061 0.035 25092 155 1 2 . 1 1 44 44 ILE N N 44 126.851 126.851 129.498 -2.647 25092 156 1 2 . 1 1 44 44 ILE H H 44 9.445 9.445 8.341 1.104 25092 157 1 2 . 1 1 45 45 GLU N N 45 127.013 127.013 129.752 -2.739 25092 158 1 2 . 1 1 45 45 GLU H H 45 8.975 8.975 8.597 0.378 25092 159 1 2 . 1 1 47 47 VAL N N 47 124.329 124.329 123.107 1.222 25092 160 1 2 . 1 1 47 47 VAL H H 47 7.924 7.924 8.305 -0.381 25092 161 1 2 . 1 1 48 48 ARG N N 48 126.777 126.777 129.172 -2.395 25092 162 1 2 . 1 1 48 48 ARG H H 48 8.675 8.675 8.661 0.014 25092 163 1 2 . 1 1 49 49 LYS N N 49 124.091 124.091 122.027 2.064 25092 164 1 2 . 1 1 49 49 LYS H H 49 8.574 8.574 8.589 -0.015 25092 165 1 3 . 1 1 2 2 ILE N N 2 121.346 121.346 121.789 -0.443 25092 166 1 3 . 1 1 2 2 ILE H H 2 8.707 8.707 8.155 0.552 25092 167 1 3 . 1 1 3 3 HIS N N 3 125.254 125.254 124.250 1.004 25092 168 1 3 . 1 1 3 3 HIS H H 3 9.080 9.080 8.344 0.736 25092 169 1 3 . 1 1 4 4 SER N N 4 118.107 118.107 119.544 -1.437 25092 170 1 3 . 1 1 4 4 SER H H 4 8.946 8.946 8.597 0.349 25092 171 1 3 . 1 1 5 5 SER N N 5 114.278 114.278 118.605 -4.327 25092 172 1 3 . 1 1 5 5 SER H H 5 8.753 8.753 8.414 0.339 25092 173 1 3 . 1 1 6 6 VAL N N 6 120.995 120.995 123.710 -2.715 25092 174 1 3 . 1 1 6 6 VAL H H 6 8.270 8.270 8.710 -0.440 25092 175 1 3 . 1 1 7 7 LYS N N 7 128.801 128.801 128.500 0.301 25092 176 1 3 . 1 1 7 7 LYS H H 7 9.202 9.202 8.425 0.777 25092 177 1 3 . 1 1 8 8 ARG N N 8 120.582 120.582 120.979 -0.397 25092 178 1 3 . 1 1 8 8 ARG H H 8 8.446 8.446 8.518 -0.072 25092 179 1 3 . 1 1 9 9 TRP N N 9 131.711 131.711 130.414 1.297 25092 180 1 3 . 1 1 9 9 TRP H H 9 8.969 8.969 8.810 0.159 25092 181 1 3 . 1 1 14 14 ALA N N 14 124.141 124.141 124.925 -0.784 25092 182 1 3 . 1 1 14 14 ALA H H 14 9.341 9.341 8.667 0.674 25092 183 1 3 . 1 1 15 15 VAL N N 15 115.416 115.416 121.847 -6.431 25092 184 1 3 . 1 1 15 15 VAL H H 15 8.516 8.516 8.577 -0.061 25092 185 1 3 . 1 1 17 17 ILE N N 17 122.124 122.124 126.315 -4.191 25092 186 1 3 . 1 1 17 17 ILE H H 17 8.069 8.069 8.183 -0.114 25092 187 1 3 . 1 1 19 19 ALA N N 19 130.051 130.051 128.838 1.213 25092 188 1 3 . 1 1 19 19 ALA H H 19 9.513 9.513 8.582 0.931 25092 189 1 3 . 1 1 20 20 THR N N 20 108.945 108.945 112.100 -3.155 25092 190 1 3 . 1 1 20 20 THR H H 20 8.576 8.576 8.263 0.313 25092 191 1 3 . 1 1 21 21 LEU N N 21 121.150 121.150 122.729 -1.579 25092 192 1 3 . 1 1 21 21 LEU H H 21 7.105 7.105 7.373 -0.268 25092 193 1 3 . 1 1 22 22 MET N N 22 117.925 117.925 118.566 -0.641 25092 194 1 3 . 1 1 22 22 MET H H 22 7.601 7.601 8.217 -0.616 25092 195 1 3 . 1 1 23 23 GLN N N 23 116.324 116.324 117.955 -1.631 25092 196 1 3 . 1 1 23 23 GLN H H 23 7.997 7.997 7.924 0.073 25092 197 1 3 . 1 1 24 24 ALA N N 24 122.090 122.090 122.103 -0.013 25092 198 1 3 . 1 1 24 24 ALA H H 24 7.711 7.711 7.502 0.209 25092 199 1 3 . 1 1 25 25 LEU N N 25 115.349 115.349 117.173 -1.824 25092 200 1 3 . 1 1 25 25 LEU H H 25 7.493 7.493 8.108 -0.615 25092 201 1 3 . 1 1 26 26 ASN N N 26 118.502 118.502 116.071 2.431 25092 202 1 3 . 1 1 26 26 ASN H H 26 7.967 7.967 7.497 0.470 25092 203 1 3 . 1 1 27 27 LEU N N 27 119.031 119.031 115.179 3.852 25092 204 1 3 . 1 1 27 27 LEU H H 27 8.216 8.216 8.170 0.046 25092 205 1 3 . 1 1 28 28 ASN N N 28 120.652 120.652 118.230 2.422 25092 206 1 3 . 1 1 28 28 ASN H H 28 8.767 8.767 8.589 0.178 25092 207 1 3 . 1 1 29 29 ILE N N 29 120.521 120.521 121.118 -0.597 25092 208 1 3 . 1 1 29 29 ILE H H 29 8.518 8.518 8.343 0.175 25092 209 1 3 . 1 1 30 30 ASP N N 30 121.678 121.678 123.843 -2.165 25092 210 1 3 . 1 1 30 30 ASP H H 30 9.108 9.108 8.609 0.499 25092 211 1 3 . 1 1 31 31 ASP N N 31 121.847 121.847 119.926 1.921 25092 212 1 3 . 1 1 31 31 ASP H H 31 8.091 8.091 7.852 0.239 25092 213 1 3 . 1 1 32 32 GLU N N 32 121.021 121.021 124.491 -3.470 25092 214 1 3 . 1 1 32 32 GLU H H 32 8.664 8.664 8.753 -0.089 25092 215 1 3 . 1 1 33 33 VAL N N 33 115.250 115.250 120.041 -4.791 25092 216 1 3 . 1 1 33 33 VAL H H 33 8.483 8.483 8.286 0.197 25092 217 1 3 . 1 1 34 34 LYS N N 34 122.218 122.218 126.736 -4.518 25092 218 1 3 . 1 1 34 34 LYS H H 34 8.962 8.962 8.812 0.150 25092 219 1 3 . 1 1 35 35 ILE N N 35 124.281 124.281 129.008 -4.727 25092 220 1 3 . 1 1 35 35 ILE H H 35 8.821 8.821 8.284 0.537 25092 221 1 3 . 1 1 36 36 ASP N N 36 126.160 126.160 129.078 -2.918 25092 222 1 3 . 1 1 36 36 ASP H H 36 9.002 9.002 8.375 0.627 25092 223 1 3 . 1 1 37 37 LEU N N 37 123.524 123.524 123.602 -0.078 25092 224 1 3 . 1 1 37 37 LEU H H 37 8.642 8.642 8.564 0.078 25092 225 1 3 . 1 1 38 38 VAL N N 38 126.792 126.792 125.390 1.402 25092 226 1 3 . 1 1 38 38 VAL H H 38 8.773 8.773 8.300 0.473 25092 227 1 3 . 1 1 39 39 ASP N N 39 127.349 127.349 127.805 -0.456 25092 228 1 3 . 1 1 39 39 ASP H H 39 9.168 9.168 9.193 -0.025 25092 229 1 3 . 1 1 40 40 GLY N N 40 103.109 103.109 104.617 -1.508 25092 230 1 3 . 1 1 40 40 GLY H H 40 8.431 8.431 8.365 0.066 25092 231 1 3 . 1 1 41 41 LYS N N 41 117.131 117.131 119.932 -2.801 25092 232 1 3 . 1 1 41 41 LYS H H 41 7.687 7.687 7.685 0.002 25092 233 1 3 . 1 1 42 42 LEU N N 42 119.995 119.995 122.796 -2.801 25092 234 1 3 . 1 1 42 42 LEU H H 42 8.598 8.598 8.583 0.015 25092 235 1 3 . 1 1 43 43 ILE N N 43 123.912 123.912 126.329 -2.417 25092 236 1 3 . 1 1 43 43 ILE H H 43 9.096 9.096 8.891 0.205 25092 237 1 3 . 1 1 44 44 ILE N N 44 126.851 126.851 129.069 -2.218 25092 238 1 3 . 1 1 44 44 ILE H H 44 9.445 9.445 8.459 0.986 25092 239 1 3 . 1 1 45 45 GLU N N 45 127.013 127.013 129.171 -2.158 25092 240 1 3 . 1 1 45 45 GLU H H 45 8.975 8.975 8.534 0.441 25092 241 1 3 . 1 1 47 47 VAL N N 47 124.329 124.329 125.455 -1.126 25092 242 1 3 . 1 1 47 47 VAL H H 47 7.924 7.924 8.760 -0.836 25092 243 1 3 . 1 1 48 48 ARG N N 48 126.777 126.777 127.235 -0.458 25092 244 1 3 . 1 1 48 48 ARG H H 48 8.675 8.675 8.301 0.374 25092 245 1 3 . 1 1 49 49 LYS N N 49 124.091 124.091 127.024 -2.933 25092 246 1 3 . 1 1 49 49 LYS H H 49 8.574 8.574 8.476 0.098 25092 247 1 4 . 1 1 2 2 ILE N N 2 121.346 121.346 121.214 0.132 25092 248 1 4 . 1 1 2 2 ILE H H 2 8.707 8.707 8.004 0.703 25092 249 1 4 . 1 1 3 3 HIS N N 3 125.254 125.254 122.797 2.457 25092 250 1 4 . 1 1 3 3 HIS H H 3 9.080 9.080 8.279 0.801 25092 251 1 4 . 1 1 4 4 SER N N 4 118.107 118.107 117.766 0.341 25092 252 1 4 . 1 1 4 4 SER H H 4 8.946 8.946 8.547 0.399 25092 253 1 4 . 1 1 5 5 SER N N 5 114.278 114.278 117.349 -3.071 25092 254 1 4 . 1 1 5 5 SER H H 5 8.753 8.753 8.335 0.418 25092 255 1 4 . 1 1 6 6 VAL N N 6 120.995 120.995 122.457 -1.462 25092 256 1 4 . 1 1 6 6 VAL H H 6 8.270 8.270 8.655 -0.385 25092 257 1 4 . 1 1 7 7 LYS N N 7 128.801 128.801 128.280 0.521 25092 258 1 4 . 1 1 7 7 LYS H H 7 9.202 9.202 8.301 0.901 25092 259 1 4 . 1 1 8 8 ARG N N 8 120.582 120.582 121.482 -0.900 25092 260 1 4 . 1 1 8 8 ARG H H 8 8.446 8.446 8.579 -0.133 25092 261 1 4 . 1 1 9 9 TRP N N 9 131.711 131.711 130.312 1.399 25092 262 1 4 . 1 1 9 9 TRP H H 9 8.969 8.969 8.538 0.431 25092 263 1 4 . 1 1 14 14 ALA N N 14 124.141 124.141 124.644 -0.503 25092 264 1 4 . 1 1 14 14 ALA H H 14 9.341 9.341 8.785 0.556 25092 265 1 4 . 1 1 15 15 VAL N N 15 115.416 115.416 121.206 -5.790 25092 266 1 4 . 1 1 15 15 VAL H H 15 8.516 8.516 8.500 0.016 25092 267 1 4 . 1 1 17 17 ILE N N 17 122.124 122.124 125.919 -3.795 25092 268 1 4 . 1 1 17 17 ILE H H 17 8.069 8.069 8.378 -0.309 25092 269 1 4 . 1 1 19 19 ALA N N 19 130.051 130.051 124.434 5.617 25092 270 1 4 . 1 1 19 19 ALA H H 19 9.513 9.513 8.585 0.928 25092 271 1 4 . 1 1 20 20 THR N N 20 108.945 108.945 115.393 -6.448 25092 272 1 4 . 1 1 20 20 THR H H 20 8.576 8.576 8.183 0.393 25092 273 1 4 . 1 1 21 21 LEU N N 21 121.150 121.150 121.694 -0.544 25092 274 1 4 . 1 1 21 21 LEU H H 21 7.105 7.105 7.663 -0.558 25092 275 1 4 . 1 1 22 22 MET N N 22 117.925 117.925 118.198 -0.273 25092 276 1 4 . 1 1 22 22 MET H H 22 7.601 7.601 7.546 0.055 25092 277 1 4 . 1 1 23 23 GLN N N 23 116.324 116.324 117.988 -1.664 25092 278 1 4 . 1 1 23 23 GLN H H 23 7.997 7.997 8.124 -0.127 25092 279 1 4 . 1 1 24 24 ALA N N 24 122.090 122.090 122.178 -0.088 25092 280 1 4 . 1 1 24 24 ALA H H 24 7.711 7.711 7.572 0.139 25092 281 1 4 . 1 1 25 25 LEU N N 25 115.349 115.349 116.233 -0.884 25092 282 1 4 . 1 1 25 25 LEU H H 25 7.493 7.493 7.503 -0.011 25092 283 1 4 . 1 1 26 26 ASN N N 26 118.502 118.502 116.614 1.888 25092 284 1 4 . 1 1 26 26 ASN H H 26 7.967 7.967 7.610 0.357 25092 285 1 4 . 1 1 27 27 LEU N N 27 119.031 119.031 114.038 4.993 25092 286 1 4 . 1 1 27 27 LEU H H 27 8.216 8.216 8.167 0.049 25092 287 1 4 . 1 1 28 28 ASN N N 28 120.652 120.652 118.078 2.574 25092 288 1 4 . 1 1 28 28 ASN H H 28 8.767 8.767 8.690 0.077 25092 289 1 4 . 1 1 29 29 ILE N N 29 120.521 120.521 121.012 -0.491 25092 290 1 4 . 1 1 29 29 ILE H H 29 8.518 8.518 8.479 0.039 25092 291 1 4 . 1 1 30 30 ASP N N 30 121.678 121.678 122.298 -0.620 25092 292 1 4 . 1 1 30 30 ASP H H 30 9.108 9.108 8.559 0.549 25092 293 1 4 . 1 1 31 31 ASP N N 31 121.847 121.847 119.455 2.392 25092 294 1 4 . 1 1 31 31 ASP H H 31 8.091 8.091 7.982 0.109 25092 295 1 4 . 1 1 32 32 GLU N N 32 121.021 121.021 123.783 -2.762 25092 296 1 4 . 1 1 32 32 GLU H H 32 8.664 8.664 8.707 -0.043 25092 297 1 4 . 1 1 33 33 VAL N N 33 115.250 115.250 119.623 -4.373 25092 298 1 4 . 1 1 33 33 VAL H H 33 8.483 8.483 8.057 0.426 25092 299 1 4 . 1 1 34 34 LYS N N 34 122.218 122.218 125.271 -3.053 25092 300 1 4 . 1 1 34 34 LYS H H 34 8.962 8.962 8.555 0.407 25092 301 1 4 . 1 1 35 35 ILE N N 35 124.281 124.281 125.915 -1.634 25092 302 1 4 . 1 1 35 35 ILE H H 35 8.821 8.821 8.532 0.289 25092 303 1 4 . 1 1 36 36 ASP N N 36 126.160 126.160 128.879 -2.719 25092 304 1 4 . 1 1 36 36 ASP H H 36 9.002 9.002 8.622 0.380 25092 305 1 4 . 1 1 37 37 LEU N N 37 123.524 123.524 122.764 0.760 25092 306 1 4 . 1 1 37 37 LEU H H 37 8.642 8.642 8.597 0.045 25092 307 1 4 . 1 1 38 38 VAL N N 38 126.792 126.792 121.408 5.384 25092 308 1 4 . 1 1 38 38 VAL H H 38 8.773 8.773 7.751 1.022 25092 309 1 4 . 1 1 39 39 ASP N N 39 127.349 127.349 124.731 2.618 25092 310 1 4 . 1 1 39 39 ASP H H 39 9.168 9.168 8.992 0.176 25092 311 1 4 . 1 1 40 40 GLY N N 40 103.109 103.109 104.015 -0.906 25092 312 1 4 . 1 1 40 40 GLY H H 40 8.431 8.431 7.712 0.719 25092 313 1 4 . 1 1 41 41 LYS N N 41 117.131 117.131 118.409 -1.278 25092 314 1 4 . 1 1 41 41 LYS H H 41 7.687 7.687 7.732 -0.045 25092 315 1 4 . 1 1 42 42 LEU N N 42 119.995 119.995 121.830 -1.835 25092 316 1 4 . 1 1 42 42 LEU H H 42 8.598 8.598 8.560 0.038 25092 317 1 4 . 1 1 43 43 ILE N N 43 123.912 123.912 126.487 -2.575 25092 318 1 4 . 1 1 43 43 ILE H H 43 9.096 9.096 8.834 0.262 25092 319 1 4 . 1 1 44 44 ILE N N 44 126.851 126.851 129.134 -2.283 25092 320 1 4 . 1 1 44 44 ILE H H 44 9.445 9.445 8.425 1.020 25092 321 1 4 . 1 1 45 45 GLU N N 45 127.013 127.013 127.659 -0.646 25092 322 1 4 . 1 1 45 45 GLU H H 45 8.975 8.975 8.439 0.536 25092 323 1 4 . 1 1 47 47 VAL N N 47 124.329 124.329 114.789 9.540 25092 324 1 4 . 1 1 47 47 VAL H H 47 7.924 7.924 7.989 -0.065 25092 325 1 4 . 1 1 48 48 ARG N N 48 126.777 126.777 123.629 3.148 25092 326 1 4 . 1 1 48 48 ARG H H 48 8.675 8.675 8.507 0.168 25092 327 1 4 . 1 1 49 49 LYS N N 49 124.091 124.091 127.274 -3.183 25092 328 1 4 . 1 1 49 49 LYS H H 49 8.574 8.574 8.663 -0.089 25092 329 1 5 . 1 1 2 2 ILE N N 2 121.346 121.346 122.225 -0.879 25092 330 1 5 . 1 1 2 2 ILE H H 2 8.707 8.707 8.228 0.479 25092 331 1 5 . 1 1 3 3 HIS N N 3 125.254 125.254 127.226 -1.972 25092 332 1 5 . 1 1 3 3 HIS H H 3 9.080 9.080 8.748 0.332 25092 333 1 5 . 1 1 4 4 SER N N 4 118.107 118.107 120.031 -1.924 25092 334 1 5 . 1 1 4 4 SER H H 4 8.946 8.946 8.413 0.533 25092 335 1 5 . 1 1 5 5 SER N N 5 114.278 114.278 119.140 -4.862 25092 336 1 5 . 1 1 5 5 SER H H 5 8.753 8.753 8.430 0.323 25092 337 1 5 . 1 1 6 6 VAL N N 6 120.995 120.995 122.404 -1.409 25092 338 1 5 . 1 1 6 6 VAL H H 6 8.270 8.270 8.523 -0.253 25092 339 1 5 . 1 1 7 7 LYS N N 7 128.801 128.801 126.396 2.405 25092 340 1 5 . 1 1 7 7 LYS H H 7 9.202 9.202 8.536 0.666 25092 341 1 5 . 1 1 8 8 ARG N N 8 120.582 120.582 120.728 -0.146 25092 342 1 5 . 1 1 8 8 ARG H H 8 8.446 8.446 8.523 -0.077 25092 343 1 5 . 1 1 9 9 TRP N N 9 131.711 131.711 130.496 1.215 25092 344 1 5 . 1 1 9 9 TRP H H 9 8.969 8.969 8.552 0.417 25092 345 1 5 . 1 1 14 14 ALA N N 14 124.141 124.141 121.733 2.408 25092 346 1 5 . 1 1 14 14 ALA H H 14 9.341 9.341 8.240 1.101 25092 347 1 5 . 1 1 15 15 VAL N N 15 115.416 115.416 122.197 -6.781 25092 348 1 5 . 1 1 15 15 VAL H H 15 8.516 8.516 8.575 -0.059 25092 349 1 5 . 1 1 17 17 ILE N N 17 122.124 122.124 125.895 -3.771 25092 350 1 5 . 1 1 17 17 ILE H H 17 8.069 8.069 8.341 -0.272 25092 351 1 5 . 1 1 19 19 ALA N N 19 130.051 130.051 128.009 2.042 25092 352 1 5 . 1 1 19 19 ALA H H 19 9.513 9.513 8.577 0.936 25092 353 1 5 . 1 1 20 20 THR N N 20 108.945 108.945 113.020 -4.075 25092 354 1 5 . 1 1 20 20 THR H H 20 8.576 8.576 8.182 0.394 25092 355 1 5 . 1 1 21 21 LEU N N 21 121.150 121.150 122.204 -1.054 25092 356 1 5 . 1 1 21 21 LEU H H 21 7.105 7.105 7.741 -0.636 25092 357 1 5 . 1 1 22 22 MET N N 22 117.925 117.925 117.393 0.532 25092 358 1 5 . 1 1 22 22 MET H H 22 7.601 7.601 7.468 0.133 25092 359 1 5 . 1 1 23 23 GLN N N 23 116.324 116.324 117.333 -1.009 25092 360 1 5 . 1 1 23 23 GLN H H 23 7.997 7.997 7.826 0.171 25092 361 1 5 . 1 1 24 24 ALA N N 24 122.090 122.090 121.887 0.203 25092 362 1 5 . 1 1 24 24 ALA H H 24 7.711 7.711 7.556 0.155 25092 363 1 5 . 1 1 25 25 LEU N N 25 115.349 115.349 116.583 -1.234 25092 364 1 5 . 1 1 25 25 LEU H H 25 7.493 7.493 7.322 0.171 25092 365 1 5 . 1 1 26 26 ASN N N 26 118.502 118.502 116.341 2.161 25092 366 1 5 . 1 1 26 26 ASN H H 26 7.967 7.967 7.528 0.439 25092 367 1 5 . 1 1 27 27 LEU N N 27 119.031 119.031 115.823 3.208 25092 368 1 5 . 1 1 27 27 LEU H H 27 8.216 8.216 7.439 0.777 25092 369 1 5 . 1 1 28 28 ASN N N 28 120.652 120.652 117.372 3.280 25092 370 1 5 . 1 1 28 28 ASN H H 28 8.767 8.767 8.314 0.453 25092 371 1 5 . 1 1 29 29 ILE N N 29 120.521 120.521 121.029 -0.508 25092 372 1 5 . 1 1 29 29 ILE H H 29 8.518 8.518 8.424 0.094 25092 373 1 5 . 1 1 30 30 ASP N N 30 121.678 121.678 121.969 -0.291 25092 374 1 5 . 1 1 30 30 ASP H H 30 9.108 9.108 8.608 0.500 25092 375 1 5 . 1 1 31 31 ASP N N 31 121.847 121.847 119.506 2.341 25092 376 1 5 . 1 1 31 31 ASP H H 31 8.091 8.091 7.793 0.298 25092 377 1 5 . 1 1 32 32 GLU N N 32 121.021 121.021 118.441 2.580 25092 378 1 5 . 1 1 32 32 GLU H H 32 8.664 8.664 8.461 0.203 25092 379 1 5 . 1 1 33 33 VAL N N 33 115.250 115.250 116.379 -1.129 25092 380 1 5 . 1 1 33 33 VAL H H 33 8.483 8.483 8.512 -0.029 25092 381 1 5 . 1 1 34 34 LYS N N 34 122.218 122.218 125.950 -3.732 25092 382 1 5 . 1 1 34 34 LYS H H 34 8.962 8.962 8.729 0.233 25092 383 1 5 . 1 1 35 35 ILE N N 35 124.281 124.281 129.171 -4.890 25092 384 1 5 . 1 1 35 35 ILE H H 35 8.821 8.821 8.342 0.479 25092 385 1 5 . 1 1 36 36 ASP N N 36 126.160 126.160 129.651 -3.491 25092 386 1 5 . 1 1 36 36 ASP H H 36 9.002 9.002 8.713 0.289 25092 387 1 5 . 1 1 37 37 LEU N N 37 123.524 123.524 127.035 -3.511 25092 388 1 5 . 1 1 37 37 LEU H H 37 8.642 8.642 8.559 0.083 25092 389 1 5 . 1 1 38 38 VAL N N 38 126.792 126.792 125.636 1.156 25092 390 1 5 . 1 1 38 38 VAL H H 38 8.773 8.773 7.703 1.070 25092 391 1 5 . 1 1 39 39 ASP N N 39 127.349 127.349 126.800 0.549 25092 392 1 5 . 1 1 39 39 ASP H H 39 9.168 9.168 9.169 -0.001 25092 393 1 5 . 1 1 40 40 GLY N N 40 103.109 103.109 102.365 0.744 25092 394 1 5 . 1 1 40 40 GLY H H 40 8.431 8.431 8.413 0.018 25092 395 1 5 . 1 1 41 41 LYS N N 41 117.131 117.131 120.272 -3.141 25092 396 1 5 . 1 1 41 41 LYS H H 41 7.687 7.687 7.751 -0.064 25092 397 1 5 . 1 1 42 42 LEU N N 42 119.995 119.995 122.926 -2.931 25092 398 1 5 . 1 1 42 42 LEU H H 42 8.598 8.598 8.557 0.041 25092 399 1 5 . 1 1 43 43 ILE N N 43 123.912 123.912 126.229 -2.317 25092 400 1 5 . 1 1 43 43 ILE H H 43 9.096 9.096 8.741 0.355 25092 401 1 5 . 1 1 44 44 ILE N N 44 126.851 126.851 129.965 -3.114 25092 402 1 5 . 1 1 44 44 ILE H H 44 9.445 9.445 8.150 1.295 25092 403 1 5 . 1 1 45 45 GLU N N 45 127.013 127.013 130.138 -3.125 25092 404 1 5 . 1 1 45 45 GLU H H 45 8.975 8.975 8.563 0.412 25092 405 1 5 . 1 1 47 47 VAL N N 47 124.329 124.329 123.129 1.200 25092 406 1 5 . 1 1 47 47 VAL H H 47 7.924 7.924 8.282 -0.358 25092 407 1 5 . 1 1 48 48 ARG N N 48 126.777 126.777 128.177 -1.400 25092 408 1 5 . 1 1 48 48 ARG H H 48 8.675 8.675 8.196 0.479 25092 409 1 5 . 1 1 49 49 LYS N N 49 124.091 124.091 125.352 -1.261 25092 410 1 5 . 1 1 49 49 LYS H H 49 8.574 8.574 8.563 0.011 25092 411 1 6 . 1 1 2 2 ILE N N 2 121.346 121.346 122.082 -0.736 25092 412 1 6 . 1 1 2 2 ILE H H 2 8.707 8.707 7.949 0.758 25092 413 1 6 . 1 1 3 3 HIS N N 3 125.254 125.254 124.408 0.846 25092 414 1 6 . 1 1 3 3 HIS H H 3 9.080 9.080 8.633 0.447 25092 415 1 6 . 1 1 4 4 SER N N 4 118.107 118.107 119.996 -1.889 25092 416 1 6 . 1 1 4 4 SER H H 4 8.946 8.946 8.415 0.531 25092 417 1 6 . 1 1 5 5 SER N N 5 114.278 114.278 117.976 -3.698 25092 418 1 6 . 1 1 5 5 SER H H 5 8.753 8.753 8.340 0.413 25092 419 1 6 . 1 1 6 6 VAL N N 6 120.995 120.995 123.838 -2.843 25092 420 1 6 . 1 1 6 6 VAL H H 6 8.270 8.270 8.656 -0.386 25092 421 1 6 . 1 1 7 7 LYS N N 7 128.801 128.801 128.244 0.557 25092 422 1 6 . 1 1 7 7 LYS H H 7 9.202 9.202 8.147 1.055 25092 423 1 6 . 1 1 8 8 ARG N N 8 120.582 120.582 121.024 -0.442 25092 424 1 6 . 1 1 8 8 ARG H H 8 8.446 8.446 8.519 -0.073 25092 425 1 6 . 1 1 9 9 TRP N N 9 131.711 131.711 129.724 1.987 25092 426 1 6 . 1 1 9 9 TRP H H 9 8.969 8.969 8.276 0.693 25092 427 1 6 . 1 1 14 14 ALA N N 14 124.141 124.141 125.243 -1.102 25092 428 1 6 . 1 1 14 14 ALA H H 14 9.341 9.341 8.923 0.418 25092 429 1 6 . 1 1 15 15 VAL N N 15 115.416 115.416 122.511 -7.095 25092 430 1 6 . 1 1 15 15 VAL H H 15 8.516 8.516 8.643 -0.127 25092 431 1 6 . 1 1 17 17 ILE N N 17 122.124 122.124 124.127 -2.003 25092 432 1 6 . 1 1 17 17 ILE H H 17 8.069 8.069 8.581 -0.512 25092 433 1 6 . 1 1 19 19 ALA N N 19 130.051 130.051 126.978 3.073 25092 434 1 6 . 1 1 19 19 ALA H H 19 9.513 9.513 8.609 0.904 25092 435 1 6 . 1 1 20 20 THR N N 20 108.945 108.945 111.686 -2.741 25092 436 1 6 . 1 1 20 20 THR H H 20 8.576 8.576 8.130 0.446 25092 437 1 6 . 1 1 21 21 LEU N N 21 121.150 121.150 122.187 -1.037 25092 438 1 6 . 1 1 21 21 LEU H H 21 7.105 7.105 7.804 -0.699 25092 439 1 6 . 1 1 22 22 MET N N 22 117.925 117.925 117.706 0.219 25092 440 1 6 . 1 1 22 22 MET H H 22 7.601 7.601 7.326 0.275 25092 441 1 6 . 1 1 23 23 GLN N N 23 116.324 116.324 117.406 -1.082 25092 442 1 6 . 1 1 23 23 GLN H H 23 7.997 7.997 8.001 -0.004 25092 443 1 6 . 1 1 24 24 ALA N N 24 122.090 122.090 121.943 0.147 25092 444 1 6 . 1 1 24 24 ALA H H 24 7.711 7.711 7.318 0.393 25092 445 1 6 . 1 1 25 25 LEU N N 25 115.349 115.349 117.224 -1.875 25092 446 1 6 . 1 1 25 25 LEU H H 25 7.493 7.493 7.653 -0.160 25092 447 1 6 . 1 1 26 26 ASN N N 26 118.502 118.502 116.887 1.615 25092 448 1 6 . 1 1 26 26 ASN H H 26 7.967 7.967 7.932 0.035 25092 449 1 6 . 1 1 27 27 LEU N N 27 119.031 119.031 115.464 3.567 25092 450 1 6 . 1 1 27 27 LEU H H 27 8.216 8.216 7.787 0.429 25092 451 1 6 . 1 1 28 28 ASN N N 28 120.652 120.652 119.162 1.490 25092 452 1 6 . 1 1 28 28 ASN H H 28 8.767 8.767 8.683 0.084 25092 453 1 6 . 1 1 29 29 ILE N N 29 120.521 120.521 121.241 -0.720 25092 454 1 6 . 1 1 29 29 ILE H H 29 8.518 8.518 8.383 0.135 25092 455 1 6 . 1 1 30 30 ASP N N 30 121.678 121.678 122.504 -0.826 25092 456 1 6 . 1 1 30 30 ASP H H 30 9.108 9.108 8.605 0.503 25092 457 1 6 . 1 1 31 31 ASP N N 31 121.847 121.847 119.257 2.590 25092 458 1 6 . 1 1 31 31 ASP H H 31 8.091 8.091 7.740 0.351 25092 459 1 6 . 1 1 32 32 GLU N N 32 121.021 121.021 119.440 1.581 25092 460 1 6 . 1 1 32 32 GLU H H 32 8.664 8.664 8.514 0.150 25092 461 1 6 . 1 1 33 33 VAL N N 33 115.250 115.250 117.475 -2.225 25092 462 1 6 . 1 1 33 33 VAL H H 33 8.483 8.483 8.540 -0.057 25092 463 1 6 . 1 1 34 34 LYS N N 34 122.218 122.218 125.683 -3.465 25092 464 1 6 . 1 1 34 34 LYS H H 34 8.962 8.962 8.580 0.382 25092 465 1 6 . 1 1 35 35 ILE N N 35 124.281 124.281 128.263 -3.982 25092 466 1 6 . 1 1 35 35 ILE H H 35 8.821 8.821 8.327 0.494 25092 467 1 6 . 1 1 36 36 ASP N N 36 126.160 126.160 129.277 -3.117 25092 468 1 6 . 1 1 36 36 ASP H H 36 9.002 9.002 8.885 0.117 25092 469 1 6 . 1 1 37 37 LEU N N 37 123.524 123.524 123.363 0.161 25092 470 1 6 . 1 1 37 37 LEU H H 37 8.642 8.642 8.331 0.311 25092 471 1 6 . 1 1 38 38 VAL N N 38 126.792 126.792 127.229 -0.437 25092 472 1 6 . 1 1 38 38 VAL H H 38 8.773 8.773 8.212 0.561 25092 473 1 6 . 1 1 39 39 ASP N N 39 127.349 127.349 126.311 1.038 25092 474 1 6 . 1 1 39 39 ASP H H 39 9.168 9.168 9.107 0.061 25092 475 1 6 . 1 1 40 40 GLY N N 40 103.109 103.109 101.766 1.343 25092 476 1 6 . 1 1 40 40 GLY H H 40 8.431 8.431 8.230 0.201 25092 477 1 6 . 1 1 41 41 LYS N N 41 117.131 117.131 120.631 -3.500 25092 478 1 6 . 1 1 41 41 LYS H H 41 7.687 7.687 7.715 -0.028 25092 479 1 6 . 1 1 42 42 LEU N N 42 119.995 119.995 124.088 -4.093 25092 480 1 6 . 1 1 42 42 LEU H H 42 8.598 8.598 8.607 -0.009 25092 481 1 6 . 1 1 43 43 ILE N N 43 123.912 123.912 126.706 -2.794 25092 482 1 6 . 1 1 43 43 ILE H H 43 9.096 9.096 8.981 0.115 25092 483 1 6 . 1 1 44 44 ILE N N 44 126.851 126.851 129.667 -2.816 25092 484 1 6 . 1 1 44 44 ILE H H 44 9.445 9.445 8.164 1.281 25092 485 1 6 . 1 1 45 45 GLU N N 45 127.013 127.013 129.903 -2.890 25092 486 1 6 . 1 1 45 45 GLU H H 45 8.975 8.975 8.663 0.312 25092 487 1 6 . 1 1 47 47 VAL N N 47 124.329 124.329 125.250 -0.921 25092 488 1 6 . 1 1 47 47 VAL H H 47 7.924 7.924 8.077 -0.153 25092 489 1 6 . 1 1 48 48 ARG N N 48 126.777 126.777 128.975 -2.198 25092 490 1 6 . 1 1 48 48 ARG H H 48 8.675 8.675 8.198 0.477 25092 491 1 6 . 1 1 49 49 LYS N N 49 124.091 124.091 122.985 1.106 25092 492 1 6 . 1 1 49 49 LYS H H 49 8.574 8.574 8.596 -0.022 25092 493 1 7 . 1 1 2 2 ILE N N 2 121.346 121.346 122.175 -0.829 25092 494 1 7 . 1 1 2 2 ILE H H 2 8.707 8.707 8.360 0.347 25092 495 1 7 . 1 1 3 3 HIS N N 3 125.254 125.254 128.615 -3.361 25092 496 1 7 . 1 1 3 3 HIS H H 3 9.080 9.080 8.846 0.234 25092 497 1 7 . 1 1 4 4 SER N N 4 118.107 118.107 120.958 -2.851 25092 498 1 7 . 1 1 4 4 SER H H 4 8.946 8.946 8.227 0.719 25092 499 1 7 . 1 1 5 5 SER N N 5 114.278 114.278 118.884 -4.606 25092 500 1 7 . 1 1 5 5 SER H H 5 8.753 8.753 8.393 0.360 25092 501 1 7 . 1 1 6 6 VAL N N 6 120.995 120.995 123.924 -2.929 25092 502 1 7 . 1 1 6 6 VAL H H 6 8.270 8.270 8.571 -0.301 25092 503 1 7 . 1 1 7 7 LYS N N 7 128.801 128.801 128.487 0.314 25092 504 1 7 . 1 1 7 7 LYS H H 7 9.202 9.202 8.223 0.979 25092 505 1 7 . 1 1 8 8 ARG N N 8 120.582 120.582 121.923 -1.341 25092 506 1 7 . 1 1 8 8 ARG H H 8 8.446 8.446 8.535 -0.089 25092 507 1 7 . 1 1 9 9 TRP N N 9 131.711 131.711 129.604 2.107 25092 508 1 7 . 1 1 9 9 TRP H H 9 8.969 8.969 8.259 0.710 25092 509 1 7 . 1 1 14 14 ALA N N 14 124.141 124.141 125.859 -1.718 25092 510 1 7 . 1 1 14 14 ALA H H 14 9.341 9.341 8.881 0.460 25092 511 1 7 . 1 1 15 15 VAL N N 15 115.416 115.416 123.049 -7.633 25092 512 1 7 . 1 1 15 15 VAL H H 15 8.516 8.516 8.575 -0.059 25092 513 1 7 . 1 1 17 17 ILE N N 17 122.124 122.124 123.596 -1.472 25092 514 1 7 . 1 1 17 17 ILE H H 17 8.069 8.069 8.401 -0.332 25092 515 1 7 . 1 1 19 19 ALA N N 19 130.051 130.051 125.575 4.476 25092 516 1 7 . 1 1 19 19 ALA H H 19 9.513 9.513 8.595 0.918 25092 517 1 7 . 1 1 20 20 THR N N 20 108.945 108.945 112.275 -3.330 25092 518 1 7 . 1 1 20 20 THR H H 20 8.576 8.576 8.205 0.371 25092 519 1 7 . 1 1 21 21 LEU N N 21 121.150 121.150 122.665 -1.515 25092 520 1 7 . 1 1 21 21 LEU H H 21 7.105 7.105 7.709 -0.604 25092 521 1 7 . 1 1 22 22 MET N N 22 117.925 117.925 119.629 -1.704 25092 522 1 7 . 1 1 22 22 MET H H 22 7.601 7.601 7.518 0.083 25092 523 1 7 . 1 1 23 23 GLN N N 23 116.324 116.324 117.728 -1.404 25092 524 1 7 . 1 1 23 23 GLN H H 23 7.997 7.997 8.158 -0.161 25092 525 1 7 . 1 1 24 24 ALA N N 24 122.090 122.090 122.323 -0.233 25092 526 1 7 . 1 1 24 24 ALA H H 24 7.711 7.711 7.473 0.238 25092 527 1 7 . 1 1 25 25 LEU N N 25 115.349 115.349 117.341 -1.992 25092 528 1 7 . 1 1 25 25 LEU H H 25 7.493 7.493 8.036 -0.543 25092 529 1 7 . 1 1 26 26 ASN N N 26 118.502 118.502 116.924 1.578 25092 530 1 7 . 1 1 26 26 ASN H H 26 7.967 7.967 7.680 0.287 25092 531 1 7 . 1 1 27 27 LEU N N 27 119.031 119.031 114.082 4.949 25092 532 1 7 . 1 1 27 27 LEU H H 27 8.216 8.216 7.891 0.325 25092 533 1 7 . 1 1 28 28 ASN N N 28 120.652 120.652 117.558 3.094 25092 534 1 7 . 1 1 28 28 ASN H H 28 8.767 8.767 8.662 0.105 25092 535 1 7 . 1 1 29 29 ILE N N 29 120.521 120.521 121.499 -0.978 25092 536 1 7 . 1 1 29 29 ILE H H 29 8.518 8.518 8.531 -0.013 25092 537 1 7 . 1 1 30 30 ASP N N 30 121.678 121.678 124.498 -2.820 25092 538 1 7 . 1 1 30 30 ASP H H 30 9.108 9.108 8.663 0.445 25092 539 1 7 . 1 1 31 31 ASP N N 31 121.847 121.847 119.530 2.317 25092 540 1 7 . 1 1 31 31 ASP H H 31 8.091 8.091 7.774 0.317 25092 541 1 7 . 1 1 32 32 GLU N N 32 121.021 121.021 120.515 0.506 25092 542 1 7 . 1 1 32 32 GLU H H 32 8.664 8.664 8.383 0.281 25092 543 1 7 . 1 1 33 33 VAL N N 33 115.250 115.250 117.359 -2.109 25092 544 1 7 . 1 1 33 33 VAL H H 33 8.483 8.483 8.472 0.011 25092 545 1 7 . 1 1 34 34 LYS N N 34 122.218 122.218 125.154 -2.936 25092 546 1 7 . 1 1 34 34 LYS H H 34 8.962 8.962 8.612 0.350 25092 547 1 7 . 1 1 35 35 ILE N N 35 124.281 124.281 128.474 -4.193 25092 548 1 7 . 1 1 35 35 ILE H H 35 8.821 8.821 8.207 0.614 25092 549 1 7 . 1 1 36 36 ASP N N 36 126.160 126.160 128.300 -2.140 25092 550 1 7 . 1 1 36 36 ASP H H 36 9.002 9.002 8.729 0.273 25092 551 1 7 . 1 1 37 37 LEU N N 37 123.524 123.524 123.943 -0.419 25092 552 1 7 . 1 1 37 37 LEU H H 37 8.642 8.642 8.524 0.118 25092 553 1 7 . 1 1 38 38 VAL N N 38 126.792 126.792 127.809 -1.017 25092 554 1 7 . 1 1 38 38 VAL H H 38 8.773 8.773 8.308 0.465 25092 555 1 7 . 1 1 39 39 ASP N N 39 127.349 127.349 129.180 -1.831 25092 556 1 7 . 1 1 39 39 ASP H H 39 9.168 9.168 9.239 -0.071 25092 557 1 7 . 1 1 40 40 GLY N N 40 103.109 103.109 103.282 -0.173 25092 558 1 7 . 1 1 40 40 GLY H H 40 8.431 8.431 8.618 -0.187 25092 559 1 7 . 1 1 41 41 LYS N N 41 117.131 117.131 120.312 -3.181 25092 560 1 7 . 1 1 41 41 LYS H H 41 7.687 7.687 7.411 0.276 25092 561 1 7 . 1 1 42 42 LEU N N 42 119.995 119.995 125.278 -5.283 25092 562 1 7 . 1 1 42 42 LEU H H 42 8.598 8.598 8.668 -0.070 25092 563 1 7 . 1 1 43 43 ILE N N 43 123.912 123.912 127.036 -3.124 25092 564 1 7 . 1 1 43 43 ILE H H 43 9.096 9.096 9.196 -0.100 25092 565 1 7 . 1 1 44 44 ILE N N 44 126.851 126.851 129.471 -2.620 25092 566 1 7 . 1 1 44 44 ILE H H 44 9.445 9.445 8.132 1.313 25092 567 1 7 . 1 1 45 45 GLU N N 45 127.013 127.013 129.999 -2.986 25092 568 1 7 . 1 1 45 45 GLU H H 45 8.975 8.975 8.531 0.444 25092 569 1 7 . 1 1 47 47 VAL N N 47 124.329 124.329 123.897 0.432 25092 570 1 7 . 1 1 47 47 VAL H H 47 7.924 7.924 8.070 -0.146 25092 571 1 7 . 1 1 48 48 ARG N N 48 126.777 126.777 128.413 -1.636 25092 572 1 7 . 1 1 48 48 ARG H H 48 8.675 8.675 7.903 0.772 25092 573 1 7 . 1 1 49 49 LYS N N 49 124.091 124.091 126.796 -2.705 25092 574 1 7 . 1 1 49 49 LYS H H 49 8.574 8.574 8.644 -0.070 25092 stop_ loop_ _SPARTA_output.Data_ID _SPARTA_output.Entity_delta_chem_shifts_ID _SPARTA_output.Conformer_ID _SPARTA_output.Data_type _SPARTA_output.Data_atom _SPARTA_output.Data_num_shifts _SPARTA_output.Data_value _SPARTA_output.Data_low_range _SPARTA_output.Data_high_range _SPARTA_output.Entry_ID 1 1 1 "Average Difference" N 41 2.914 1.018 2.764 25092 2 1 1 "Average Difference" HA 0 0.000 0.000 0.000 25092 3 1 1 "Average Difference" C 0 0.000 0.000 0.000 25092 4 1 1 "Average Difference" CA 0 0.000 0.000 0.000 25092 5 1 1 "Average Difference" CB 0 0.000 0.000 0.000 25092 6 1 1 "Average Difference" HN 41 0.499 -0.240 0.443 25092 7 1 2 "Average Difference" N 41 2.757 1.098 2.560 25092 8 1 2 "Average Difference" HA 0 0.000 0.000 0.000 25092 9 1 2 "Average Difference" C 0 0.000 0.000 0.000 25092 10 1 2 "Average Difference" CA 0 0.000 0.000 0.000 25092 11 1 2 "Average Difference" CB 0 0.000 0.000 0.000 25092 12 1 2 "Average Difference" HN 41 0.417 -0.205 0.367 25092 13 1 3 "Average Difference" N 41 2.606 1.363 2.249 25092 14 1 3 "Average Difference" HA 0 0.000 0.000 0.000 25092 15 1 3 "Average Difference" C 0 0.000 0.000 0.000 25092 16 1 3 "Average Difference" CA 0 0.000 0.000 0.000 25092 17 1 3 "Average Difference" CB 0 0.000 0.000 0.000 25092 18 1 3 "Average Difference" HN 41 0.438 -0.191 0.399 25092 19 1 4 "Average Difference" N 41 3.120 0.244 3.149 25092 20 1 4 "Average Difference" HA 0 0.000 0.000 0.000 25092 21 1 4 "Average Difference" C 0 0.000 0.000 0.000 25092 22 1 4 "Average Difference" CA 0 0.000 0.000 0.000 25092 23 1 4 "Average Difference" CB 0 0.000 0.000 0.000 25092 24 1 4 "Average Difference" HN 41 0.454 -0.260 0.378 25092 25 1 5 "Average Difference" N 41 2.633 0.925 2.496 25092 26 1 5 "Average Difference" HA 0 0.000 0.000 0.000 25092 27 1 5 "Average Difference" C 0 0.000 0.000 0.000 25092 28 1 5 "Average Difference" CA 0 0.000 0.000 0.000 25092 29 1 5 "Average Difference" CB 0 0.000 0.000 0.000 25092 30 1 5 "Average Difference" HN 41 0.481 -0.283 0.394 25092 31 1 6 "Average Difference" N 41 2.434 0.956 2.266 25092 32 1 6 "Average Difference" HA 0 0.000 0.000 0.000 25092 33 1 6 "Average Difference" C 0 0.000 0.000 0.000 25092 34 1 6 "Average Difference" CA 0 0.000 0.000 0.000 25092 35 1 6 "Average Difference" CB 0 0.000 0.000 0.000 25092 36 1 6 "Average Difference" HN 41 0.460 -0.246 0.393 25092 37 1 7 "Average Difference" N 41 2.822 1.397 2.483 25092 38 1 7 "Average Difference" HA 0 0.000 0.000 0.000 25092 39 1 7 "Average Difference" C 0 0.000 0.000 0.000 25092 40 1 7 "Average Difference" CA 0 0.000 0.000 0.000 25092 41 1 7 "Average Difference" CB 0 0.000 0.000 0.000 25092 42 1 7 "Average Difference" HN 41 0.455 -0.221 0.403 25092 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.Model_type average _Entity_delta_chem_shifts.Entry_ID 25092 _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.Atom_chem_shift_ID _Delta_CS.Entity_delta_chem_shifts_ID _Delta_CS.Assembly_atom_ID _Delta_CS.Entity_assembly_ID _Delta_CS.Entity_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.Corrected_CS_value _Delta_CS.Sparta_CS_value _Delta_CS.Delta_CS_value _Delta_CS.Entry_ID 1 1 . 1 1 2 2 ILE N N 2 121.346 121.346 121.975 -0.629 25092 2 1 . 1 1 2 2 ILE H H 2 8.707 8.707 8.136 0.571 25092 3 1 . 1 1 3 3 HIS N N 3 125.254 125.254 125.475 -0.221 25092 4 1 . 1 1 3 3 HIS H H 3 9.080 9.080 8.555 0.525 25092 5 1 . 1 1 4 4 SER N N 4 118.107 118.107 119.572 -1.465 25092 6 1 . 1 1 4 4 SER H H 4 8.946 8.946 8.442 0.504 25092 7 1 . 1 1 5 5 SER N N 5 114.278 114.278 118.479 -4.201 25092 8 1 . 1 1 5 5 SER H H 5 8.753 8.753 8.404 0.349 25092 9 1 . 1 1 6 6 VAL N N 6 120.995 120.995 123.928 -2.933 25092 10 1 . 1 1 6 6 VAL H H 6 8.270 8.270 8.662 -0.392 25092 11 1 . 1 1 7 7 LYS N N 7 128.801 128.801 127.997 0.804 25092 12 1 . 1 1 7 7 LYS H H 7 9.202 9.202 8.244 0.958 25092 13 1 . 1 1 8 8 ARG N N 8 120.582 120.582 121.122 -0.540 25092 14 1 . 1 1 8 8 ARG H H 8 8.446 8.446 8.517 -0.071 25092 15 1 . 1 1 9 9 TRP N N 9 131.711 131.711 130.239 1.472 25092 16 1 . 1 1 9 9 TRP H H 9 8.969 8.969 8.614 0.355 25092 17 1 . 1 1 14 14 ALA N N 14 124.141 124.141 124.990 -0.849 25092 18 1 . 1 1 14 14 ALA H H 14 9.341 9.341 8.603 0.738 25092 19 1 . 1 1 15 15 VAL N N 15 115.416 115.416 122.207 -6.791 25092 20 1 . 1 1 15 15 VAL H H 15 8.516 8.516 8.572 -0.056 25092 21 1 . 1 1 17 17 ILE N N 17 122.124 122.124 125.974 -3.850 25092 22 1 . 1 1 17 17 ILE H H 17 8.069 8.069 8.329 -0.260 25092 23 1 . 1 1 19 19 ALA N N 19 130.051 130.051 126.656 3.395 25092 24 1 . 1 1 19 19 ALA H H 19 9.513 9.513 8.587 0.926 25092 25 1 . 1 1 20 20 THR N N 20 108.945 108.945 113.228 -4.283 25092 26 1 . 1 1 20 20 THR H H 20 8.576 8.576 8.211 0.365 25092 27 1 . 1 1 21 21 LEU N N 21 121.150 121.150 122.207 -1.057 25092 28 1 . 1 1 21 21 LEU H H 21 7.105 7.105 7.689 -0.584 25092 29 1 . 1 1 22 22 MET N N 22 117.925 117.925 118.406 -0.481 25092 30 1 . 1 1 22 22 MET H H 22 7.601 7.601 7.596 0.005 25092 31 1 . 1 1 23 23 GLN N N 23 116.324 116.324 117.808 -1.484 25092 32 1 . 1 1 23 23 GLN H H 23 7.997 7.997 8.068 -0.071 25092 33 1 . 1 1 24 24 ALA N N 24 122.090 122.090 122.054 0.036 25092 34 1 . 1 1 24 24 ALA H H 24 7.711 7.711 7.488 0.223 25092 35 1 . 1 1 25 25 LEU N N 25 115.349 115.349 116.933 -1.584 25092 36 1 . 1 1 25 25 LEU H H 25 7.493 7.493 7.685 -0.192 25092 37 1 . 1 1 26 26 ASN N N 26 118.502 118.502 116.545 1.957 25092 38 1 . 1 1 26 26 ASN H H 26 7.967 7.967 7.636 0.331 25092 39 1 . 1 1 27 27 LEU N N 27 119.031 119.031 114.679 4.352 25092 40 1 . 1 1 27 27 LEU H H 27 8.216 8.216 7.955 0.261 25092 41 1 . 1 1 28 28 ASN N N 28 120.652 120.652 118.072 2.580 25092 42 1 . 1 1 28 28 ASN H H 28 8.767 8.767 8.523 0.244 25092 43 1 . 1 1 29 29 ILE N N 29 120.521 120.521 120.955 -0.434 25092 44 1 . 1 1 29 29 ILE H H 29 8.518 8.518 8.445 0.073 25092 45 1 . 1 1 30 30 ASP N N 30 121.678 121.678 122.780 -1.102 25092 46 1 . 1 1 30 30 ASP H H 30 9.108 9.108 8.612 0.496 25092 47 1 . 1 1 31 31 ASP N N 31 121.847 121.847 119.424 2.423 25092 48 1 . 1 1 31 31 ASP H H 31 8.091 8.091 7.888 0.203 25092 49 1 . 1 1 32 32 GLU N N 32 121.021 121.021 121.068 -0.047 25092 50 1 . 1 1 32 32 GLU H H 32 8.664 8.664 8.543 0.121 25092 51 1 . 1 1 33 33 VAL N N 33 115.250 115.250 118.172 -2.922 25092 52 1 . 1 1 33 33 VAL H H 33 8.483 8.483 8.432 0.051 25092 53 1 . 1 1 34 34 LYS N N 34 122.218 122.218 125.642 -3.424 25092 54 1 . 1 1 34 34 LYS H H 34 8.962 8.962 8.658 0.304 25092 55 1 . 1 1 35 35 ILE N N 35 124.281 124.281 128.469 -4.188 25092 56 1 . 1 1 35 35 ILE H H 35 8.821 8.821 8.391 0.430 25092 57 1 . 1 1 36 36 ASP N N 36 126.160 126.160 128.894 -2.734 25092 58 1 . 1 1 36 36 ASP H H 36 9.002 9.002 8.638 0.364 25092 59 1 . 1 1 37 37 LEU N N 37 123.524 123.524 123.909 -0.385 25092 60 1 . 1 1 37 37 LEU H H 37 8.642 8.642 8.484 0.158 25092 61 1 . 1 1 38 38 VAL N N 38 126.792 126.792 125.696 1.096 25092 62 1 . 1 1 38 38 VAL H H 38 8.773 8.773 8.069 0.704 25092 63 1 . 1 1 39 39 ASP N N 39 127.349 127.349 126.897 0.452 25092 64 1 . 1 1 39 39 ASP H H 39 9.168 9.168 9.115 0.053 25092 65 1 . 1 1 40 40 GLY N N 40 103.109 103.109 103.056 0.053 25092 66 1 . 1 1 40 40 GLY H H 40 8.431 8.431 8.291 0.140 25092 67 1 . 1 1 41 41 LYS N N 41 117.131 117.131 119.786 -2.655 25092 68 1 . 1 1 41 41 LYS H H 41 7.687 7.687 7.664 0.023 25092 69 1 . 1 1 42 42 LEU N N 42 119.995 119.995 123.232 -3.237 25092 70 1 . 1 1 42 42 LEU H H 42 8.598 8.598 8.576 0.022 25092 71 1 . 1 1 43 43 ILE N N 43 123.912 123.912 126.603 -2.691 25092 72 1 . 1 1 43 43 ILE H H 43 9.096 9.096 8.942 0.154 25092 73 1 . 1 1 44 44 ILE N N 44 126.851 126.851 129.421 -2.570 25092 74 1 . 1 1 44 44 ILE H H 44 9.445 9.445 8.300 1.145 25092 75 1 . 1 1 45 45 GLU N N 45 127.013 127.013 129.188 -2.175 25092 76 1 . 1 1 45 45 GLU H H 45 8.975 8.975 8.512 0.463 25092 77 1 . 1 1 47 47 VAL N N 47 124.329 124.329 123.153 1.176 25092 78 1 . 1 1 47 47 VAL H H 47 7.924 7.924 8.280 -0.356 25092 79 1 . 1 1 48 48 ARG N N 48 126.777 126.777 127.421 -0.644 25092 80 1 . 1 1 48 48 ARG H H 48 8.675 8.675 8.282 0.393 25092 81 1 . 1 1 49 49 LYS N N 49 124.091 124.091 125.325 -1.234 25092 82 1 . 1 1 49 49 LYS H H 49 8.574 8.574 8.600 -0.026 25092 stop_ save_