data_25520 save_entry_information _Entry.Sf_category entry_information _Entry.NMR_STAR_version 3.0.9.13 _Entry.Entry_ID 25520 _Entry.PDB_ID 2N0C 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 25520 _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 ASN N N 2 118.479 118.479 120.086 -1.607 25520 2 1 1 . 1 1 2 2 ASN HA H 2 4.638 4.638 4.879 -0.241 25520 3 1 1 . 1 1 2 2 ASN CA C 2 53.289 53.289 53.020 0.269 25520 4 1 1 . 1 1 2 2 ASN CB C 2 38.910 38.910 39.212 -0.302 25520 5 1 1 . 1 1 2 2 ASN H H 2 8.660 8.660 8.419 0.241 25520 6 1 1 . 1 1 3 3 HIS N N 3 119.562 119.562 121.729 -2.167 25520 7 1 1 . 1 1 3 3 HIS HA H 3 4.608 4.608 4.714 -0.106 25520 8 1 1 . 1 1 3 3 HIS CA C 3 55.510 55.510 55.140 0.370 25520 9 1 1 . 1 1 3 3 HIS CB C 3 28.993 28.993 27.880 1.113 25520 10 1 1 . 1 1 3 3 HIS H H 3 8.574 8.574 8.813 -0.239 25520 11 1 1 . 1 1 4 4 TRP N N 4 122.216 122.216 123.469 -1.253 25520 12 1 1 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.300 0.367 25520 13 1 1 . 1 1 4 4 TRP CA C 4 57.294 57.294 59.566 -2.272 25520 14 1 1 . 1 1 4 4 TRP CB C 4 29.991 29.991 29.706 0.285 25520 15 1 1 . 1 1 4 4 TRP H H 4 8.151 8.151 7.605 0.546 25520 16 1 1 . 1 1 5 5 ALA N N 5 125.699 125.699 119.723 5.976 25520 17 1 1 . 1 1 5 5 ALA HA H 5 4.318 4.318 4.834 -0.516 25520 18 1 1 . 1 1 5 5 ALA CA C 5 52.482 52.482 51.799 0.683 25520 19 1 1 . 1 1 5 5 ALA CB C 5 19.435 19.435 18.966 0.469 25520 20 1 1 . 1 1 5 5 ALA H H 5 8.227 8.227 8.390 -0.163 25520 21 1 1 . 1 1 6 6 VAL N N 6 119.498 119.498 121.566 -2.068 25520 22 1 1 . 1 1 6 6 VAL HA H 6 3.999 3.999 3.998 0.001 25520 23 1 1 . 1 1 6 6 VAL CA C 6 62.981 62.981 61.919 1.062 25520 24 1 1 . 1 1 6 6 VAL CB C 6 32.674 32.674 34.146 -1.472 25520 25 1 1 . 1 1 6 6 VAL H H 6 8.062 8.062 8.056 0.006 25520 26 1 1 . 1 1 7 7 GLY N N 7 112.204 112.204 114.943 -2.739 25520 27 1 1 . 1 1 7 7 GLY CA C 7 45.167 45.167 44.870 0.297 25520 28 1 1 . 1 1 7 7 GLY H H 7 8.486 8.486 8.167 0.319 25520 29 1 1 . 1 1 8 8 HIS N N 8 118.178 118.178 120.796 -2.618 25520 30 1 1 . 1 1 8 8 HIS HA H 8 4.636 4.636 4.698 -0.062 25520 31 1 1 . 1 1 8 8 HIS CA C 8 55.510 55.510 55.437 0.073 25520 32 1 1 . 1 1 8 8 HIS CB C 8 29.004 29.004 29.920 -0.916 25520 33 1 1 . 1 1 8 8 HIS H H 8 8.277 8.277 8.266 0.011 25520 34 1 1 . 1 1 9 9 LEU N N 9 121.616 121.616 122.621 -1.005 25520 35 1 1 . 1 1 9 9 LEU HA H 9 4.304 4.304 4.592 -0.288 25520 36 1 1 . 1 1 9 9 LEU CA C 9 55.544 55.544 54.241 1.303 25520 37 1 1 . 1 1 9 9 LEU CB C 9 42.220 42.220 42.788 -0.568 25520 38 1 1 . 1 1 9 9 LEU H H 9 8.359 8.359 7.819 0.540 25520 39 1 2 . 1 1 2 2 ASN N N 2 118.479 118.479 118.267 0.212 25520 40 1 2 . 1 1 2 2 ASN HA H 2 4.638 4.638 4.685 -0.047 25520 41 1 2 . 1 1 2 2 ASN CA C 2 53.289 53.289 52.515 0.774 25520 42 1 2 . 1 1 2 2 ASN CB C 2 38.910 38.910 39.426 -0.516 25520 43 1 2 . 1 1 2 2 ASN H H 2 8.660 8.660 8.485 0.175 25520 44 1 2 . 1 1 3 3 HIS N N 3 119.562 119.562 118.593 0.969 25520 45 1 2 . 1 1 3 3 HIS HA H 3 4.608 4.608 4.682 -0.074 25520 46 1 2 . 1 1 3 3 HIS CA C 3 55.510 55.510 55.066 0.445 25520 47 1 2 . 1 1 3 3 HIS CB C 3 28.993 28.993 29.720 -0.727 25520 48 1 2 . 1 1 3 3 HIS H H 3 8.574 8.574 8.625 -0.051 25520 49 1 2 . 1 1 4 4 TRP N N 4 122.216 122.216 120.916 1.300 25520 50 1 2 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.372 0.295 25520 51 1 2 . 1 1 4 4 TRP CA C 4 57.294 57.294 58.555 -1.261 25520 52 1 2 . 1 1 4 4 TRP CB C 4 29.991 29.991 29.671 0.320 25520 53 1 2 . 1 1 4 4 TRP H H 4 8.151 8.151 7.877 0.274 25520 54 1 2 . 1 1 5 5 ALA N N 5 125.699 125.699 120.129 5.570 25520 55 1 2 . 1 1 5 5 ALA HA H 5 4.318 4.318 4.544 -0.226 25520 56 1 2 . 1 1 5 5 ALA CA C 5 52.482 52.482 51.611 0.871 25520 57 1 2 . 1 1 5 5 ALA CB C 5 19.435 19.435 19.007 0.428 25520 58 1 2 . 1 1 5 5 ALA H H 5 8.227 8.227 8.185 0.042 25520 59 1 2 . 1 1 6 6 VAL N N 6 119.498 119.498 122.112 -2.614 25520 60 1 2 . 1 1 6 6 VAL HA H 6 3.999 3.999 4.253 -0.254 25520 61 1 2 . 1 1 6 6 VAL CA C 6 62.981 62.981 61.251 1.730 25520 62 1 2 . 1 1 6 6 VAL CB C 6 32.674 32.674 33.655 -0.981 25520 63 1 2 . 1 1 6 6 VAL H H 6 8.062 8.062 8.146 -0.084 25520 64 1 2 . 1 1 7 7 GLY N N 7 112.204 112.204 114.166 -1.962 25520 65 1 2 . 1 1 7 7 GLY CA C 7 45.167 45.167 45.492 -0.325 25520 66 1 2 . 1 1 7 7 GLY H H 7 8.486 8.486 8.651 -0.165 25520 67 1 2 . 1 1 8 8 HIS N N 8 118.178 118.178 118.193 -0.015 25520 68 1 2 . 1 1 8 8 HIS HA H 8 4.636 4.636 4.707 -0.071 25520 69 1 2 . 1 1 8 8 HIS CA C 8 55.510 55.510 55.255 0.255 25520 70 1 2 . 1 1 8 8 HIS CB C 8 29.004 29.004 30.082 -1.078 25520 71 1 2 . 1 1 8 8 HIS H H 8 8.277 8.277 8.329 -0.052 25520 72 1 2 . 1 1 9 9 LEU N N 9 121.616 121.616 122.536 -0.920 25520 73 1 2 . 1 1 9 9 LEU HA H 9 4.304 4.304 4.524 -0.220 25520 74 1 2 . 1 1 9 9 LEU CA C 9 55.544 55.544 54.225 1.319 25520 75 1 2 . 1 1 9 9 LEU CB C 9 42.220 42.220 40.360 1.860 25520 76 1 2 . 1 1 9 9 LEU H H 9 8.359 8.359 7.976 0.383 25520 77 1 3 . 1 1 2 2 ASN N N 2 118.479 118.479 118.554 -0.075 25520 78 1 3 . 1 1 2 2 ASN HA H 2 4.638 4.638 5.131 -0.493 25520 79 1 3 . 1 1 2 2 ASN CA C 2 53.289 53.289 52.886 0.403 25520 80 1 3 . 1 1 2 2 ASN CB C 2 38.910 38.910 40.357 -1.447 25520 81 1 3 . 1 1 2 2 ASN H H 2 8.660 8.660 8.654 0.006 25520 82 1 3 . 1 1 3 3 HIS N N 3 119.562 119.562 118.010 1.552 25520 83 1 3 . 1 1 3 3 HIS HA H 3 4.608 4.608 4.634 -0.026 25520 84 1 3 . 1 1 3 3 HIS CA C 3 55.510 55.510 55.302 0.208 25520 85 1 3 . 1 1 3 3 HIS CB C 3 28.993 28.993 30.536 -1.543 25520 86 1 3 . 1 1 3 3 HIS H H 3 8.574 8.574 8.465 0.109 25520 87 1 3 . 1 1 4 4 TRP N N 4 122.216 122.216 121.701 0.515 25520 88 1 3 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.510 0.157 25520 89 1 3 . 1 1 4 4 TRP CA C 4 57.294 57.294 58.038 -0.744 25520 90 1 3 . 1 1 4 4 TRP CB C 4 29.991 29.991 30.042 -0.051 25520 91 1 3 . 1 1 4 4 TRP H H 4 8.151 8.151 8.054 0.097 25520 92 1 3 . 1 1 5 5 ALA N N 5 125.699 125.699 120.509 5.190 25520 93 1 3 . 1 1 5 5 ALA HA H 5 4.318 4.318 4.640 -0.322 25520 94 1 3 . 1 1 5 5 ALA CA C 5 52.482 52.482 51.689 0.793 25520 95 1 3 . 1 1 5 5 ALA CB C 5 19.435 19.435 20.122 -0.687 25520 96 1 3 . 1 1 5 5 ALA H H 5 8.227 8.227 8.156 0.071 25520 97 1 3 . 1 1 6 6 VAL N N 6 119.498 119.498 121.267 -1.769 25520 98 1 3 . 1 1 6 6 VAL HA H 6 3.999 3.999 4.147 -0.148 25520 99 1 3 . 1 1 6 6 VAL CA C 6 62.981 62.981 61.529 1.452 25520 100 1 3 . 1 1 6 6 VAL CB C 6 32.674 32.674 33.246 -0.572 25520 101 1 3 . 1 1 6 6 VAL H H 6 8.062 8.062 8.387 -0.325 25520 102 1 3 . 1 1 7 7 GLY N N 7 112.204 112.204 115.003 -2.799 25520 103 1 3 . 1 1 7 7 GLY CA C 7 45.167 45.167 44.465 0.702 25520 104 1 3 . 1 1 7 7 GLY H H 7 8.486 8.486 8.176 0.310 25520 105 1 3 . 1 1 8 8 HIS N N 8 118.178 118.178 121.402 -3.224 25520 106 1 3 . 1 1 8 8 HIS HA H 8 4.636 4.636 4.749 -0.113 25520 107 1 3 . 1 1 8 8 HIS CA C 8 55.510 55.510 54.730 0.780 25520 108 1 3 . 1 1 8 8 HIS CB C 8 29.004 29.004 30.194 -1.190 25520 109 1 3 . 1 1 8 8 HIS H H 8 8.277 8.277 8.172 0.105 25520 110 1 3 . 1 1 9 9 LEU N N 9 121.616 121.616 124.059 -2.443 25520 111 1 3 . 1 1 9 9 LEU HA H 9 4.304 4.304 4.454 -0.150 25520 112 1 3 . 1 1 9 9 LEU CA C 9 55.544 55.544 54.788 0.756 25520 113 1 3 . 1 1 9 9 LEU CB C 9 42.220 42.220 41.852 0.368 25520 114 1 3 . 1 1 9 9 LEU H H 9 8.359 8.359 8.091 0.268 25520 115 1 4 . 1 1 2 2 ASN N N 2 118.479 118.479 117.454 1.025 25520 116 1 4 . 1 1 2 2 ASN HA H 2 4.638 4.638 4.578 0.060 25520 117 1 4 . 1 1 2 2 ASN CA C 2 53.289 53.289 53.386 -0.097 25520 118 1 4 . 1 1 2 2 ASN CB C 2 38.910 38.910 38.183 0.727 25520 119 1 4 . 1 1 2 2 ASN H H 2 8.660 8.660 8.522 0.138 25520 120 1 4 . 1 1 3 3 HIS N N 3 119.562 119.562 116.237 3.325 25520 121 1 4 . 1 1 3 3 HIS HA H 3 4.608 4.608 4.720 -0.112 25520 122 1 4 . 1 1 3 3 HIS CA C 3 55.510 55.510 55.158 0.352 25520 123 1 4 . 1 1 3 3 HIS CB C 3 28.993 28.993 30.116 -1.123 25520 124 1 4 . 1 1 3 3 HIS H H 3 8.574 8.574 8.086 0.488 25520 125 1 4 . 1 1 4 4 TRP N N 4 122.216 122.216 121.844 0.372 25520 126 1 4 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.401 0.266 25520 127 1 4 . 1 1 4 4 TRP CA C 4 57.294 57.294 58.559 -1.265 25520 128 1 4 . 1 1 4 4 TRP CB C 4 29.991 29.991 29.792 0.199 25520 129 1 4 . 1 1 4 4 TRP H H 4 8.151 8.151 8.032 0.119 25520 130 1 4 . 1 1 5 5 ALA N N 5 125.699 125.699 121.755 3.944 25520 131 1 4 . 1 1 5 5 ALA HA H 5 4.318 4.318 4.780 -0.462 25520 132 1 4 . 1 1 5 5 ALA CA C 5 52.482 52.482 51.347 1.135 25520 133 1 4 . 1 1 5 5 ALA CB C 5 19.435 19.435 19.185 0.250 25520 134 1 4 . 1 1 5 5 ALA H H 5 8.227 8.227 8.144 0.083 25520 135 1 4 . 1 1 6 6 VAL N N 6 119.498 119.498 121.881 -2.383 25520 136 1 4 . 1 1 6 6 VAL HA H 6 3.999 3.999 4.235 -0.236 25520 137 1 4 . 1 1 6 6 VAL CA C 6 62.981 62.981 62.090 0.891 25520 138 1 4 . 1 1 6 6 VAL CB C 6 32.674 32.674 34.001 -1.327 25520 139 1 4 . 1 1 6 6 VAL H H 6 8.062 8.062 8.178 -0.116 25520 140 1 4 . 1 1 7 7 GLY N N 7 112.204 112.204 114.902 -2.698 25520 141 1 4 . 1 1 7 7 GLY CA C 7 45.167 45.167 45.204 -0.037 25520 142 1 4 . 1 1 7 7 GLY H H 7 8.486 8.486 8.578 -0.092 25520 143 1 4 . 1 1 8 8 HIS N N 8 118.178 118.178 118.034 0.144 25520 144 1 4 . 1 1 8 8 HIS HA H 8 4.636 4.636 4.728 -0.092 25520 145 1 4 . 1 1 8 8 HIS CA C 8 55.510 55.510 55.711 -0.201 25520 146 1 4 . 1 1 8 8 HIS CB C 8 29.004 29.004 30.012 -1.008 25520 147 1 4 . 1 1 8 8 HIS H H 8 8.277 8.277 8.393 -0.116 25520 148 1 4 . 1 1 9 9 LEU N N 9 121.616 121.616 122.842 -1.226 25520 149 1 4 . 1 1 9 9 LEU HA H 9 4.304 4.304 4.669 -0.365 25520 150 1 4 . 1 1 9 9 LEU CA C 9 55.544 55.544 54.300 1.244 25520 151 1 4 . 1 1 9 9 LEU CB C 9 42.220 42.220 42.049 0.171 25520 152 1 4 . 1 1 9 9 LEU H H 9 8.359 8.359 7.767 0.592 25520 153 1 5 . 1 1 2 2 ASN N N 2 118.479 118.479 117.505 0.974 25520 154 1 5 . 1 1 2 2 ASN HA H 2 4.638 4.638 4.825 -0.187 25520 155 1 5 . 1 1 2 2 ASN CA C 2 53.289 53.289 53.139 0.150 25520 156 1 5 . 1 1 2 2 ASN CB C 2 38.910 38.910 39.323 -0.413 25520 157 1 5 . 1 1 2 2 ASN H H 2 8.660 8.660 8.086 0.574 25520 158 1 5 . 1 1 3 3 HIS N N 3 119.562 119.562 118.067 1.495 25520 159 1 5 . 1 1 3 3 HIS HA H 3 4.608 4.608 4.779 -0.171 25520 160 1 5 . 1 1 3 3 HIS CA C 3 55.510 55.510 54.827 0.683 25520 161 1 5 . 1 1 3 3 HIS CB C 3 28.993 28.993 27.610 1.383 25520 162 1 5 . 1 1 3 3 HIS H H 3 8.574 8.574 8.015 0.559 25520 163 1 5 . 1 1 4 4 TRP N N 4 122.216 122.216 122.989 -0.773 25520 164 1 5 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.208 0.459 25520 165 1 5 . 1 1 4 4 TRP CA C 4 57.294 57.294 58.961 -1.667 25520 166 1 5 . 1 1 4 4 TRP CB C 4 29.991 29.991 29.585 0.406 25520 167 1 5 . 1 1 4 4 TRP H H 4 8.151 8.151 7.282 0.869 25520 168 1 5 . 1 1 5 5 ALA N N 5 125.699 125.699 119.924 5.775 25520 169 1 5 . 1 1 5 5 ALA HA H 5 4.318 4.318 4.815 -0.497 25520 170 1 5 . 1 1 5 5 ALA CA C 5 52.482 52.482 51.583 0.899 25520 171 1 5 . 1 1 5 5 ALA CB C 5 19.435 19.435 19.140 0.295 25520 172 1 5 . 1 1 5 5 ALA H H 5 8.227 8.227 8.364 -0.136 25520 173 1 5 . 1 1 6 6 VAL N N 6 119.498 119.498 121.948 -2.450 25520 174 1 5 . 1 1 6 6 VAL HA H 6 3.999 3.999 4.171 -0.172 25520 175 1 5 . 1 1 6 6 VAL CA C 6 62.981 62.981 61.993 0.988 25520 176 1 5 . 1 1 6 6 VAL CB C 6 32.674 32.674 34.310 -1.636 25520 177 1 5 . 1 1 6 6 VAL H H 6 8.062 8.062 7.975 0.087 25520 178 1 5 . 1 1 7 7 GLY N N 7 112.204 112.204 113.956 -1.752 25520 179 1 5 . 1 1 7 7 GLY CA C 7 45.167 45.167 44.951 0.216 25520 180 1 5 . 1 1 7 7 GLY H H 7 8.486 8.486 8.308 0.178 25520 181 1 5 . 1 1 8 8 HIS N N 8 118.178 118.178 120.120 -1.942 25520 182 1 5 . 1 1 8 8 HIS HA H 8 4.636 4.636 4.814 -0.178 25520 183 1 5 . 1 1 8 8 HIS CA C 8 55.510 55.510 55.528 -0.018 25520 184 1 5 . 1 1 8 8 HIS CB C 8 29.004 29.004 29.256 -0.252 25520 185 1 5 . 1 1 8 8 HIS H H 8 8.277 8.277 8.648 -0.371 25520 186 1 5 . 1 1 9 9 LEU N N 9 121.616 121.616 117.216 4.400 25520 187 1 5 . 1 1 9 9 LEU HA H 9 4.304 4.304 4.551 -0.247 25520 188 1 5 . 1 1 9 9 LEU CA C 9 55.544 55.544 55.114 0.430 25520 189 1 5 . 1 1 9 9 LEU CB C 9 42.220 42.220 42.797 -0.577 25520 190 1 5 . 1 1 9 9 LEU H H 9 8.359 8.359 7.925 0.434 25520 191 1 6 . 1 1 2 2 ASN N N 2 118.479 118.479 118.433 0.046 25520 192 1 6 . 1 1 2 2 ASN HA H 2 4.638 4.638 4.647 -0.009 25520 193 1 6 . 1 1 2 2 ASN CA C 2 53.289 53.289 53.831 -0.542 25520 194 1 6 . 1 1 2 2 ASN CB C 2 38.910 38.910 38.503 0.407 25520 195 1 6 . 1 1 2 2 ASN H H 2 8.660 8.660 8.555 0.105 25520 196 1 6 . 1 1 3 3 HIS N N 3 119.562 119.562 118.523 1.039 25520 197 1 6 . 1 1 3 3 HIS HA H 3 4.608 4.608 4.548 0.060 25520 198 1 6 . 1 1 3 3 HIS CA C 3 55.510 55.510 55.740 -0.230 25520 199 1 6 . 1 1 3 3 HIS CB C 3 28.993 28.993 27.890 1.103 25520 200 1 6 . 1 1 3 3 HIS H H 3 8.574 8.574 8.441 0.133 25520 201 1 6 . 1 1 4 4 TRP N N 4 122.216 122.216 122.803 -0.587 25520 202 1 6 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.553 0.114 25520 203 1 6 . 1 1 4 4 TRP CA C 4 57.294 57.294 58.209 -0.915 25520 204 1 6 . 1 1 4 4 TRP CB C 4 29.991 29.991 30.421 -0.430 25520 205 1 6 . 1 1 4 4 TRP H H 4 8.151 8.151 7.768 0.383 25520 206 1 6 . 1 1 5 5 ALA N N 5 125.699 125.699 122.186 3.513 25520 207 1 6 . 1 1 5 5 ALA HA H 5 4.318 4.318 4.817 -0.499 25520 208 1 6 . 1 1 5 5 ALA CA C 5 52.482 52.482 51.485 0.997 25520 209 1 6 . 1 1 5 5 ALA CB C 5 19.435 19.435 19.365 0.070 25520 210 1 6 . 1 1 5 5 ALA H H 5 8.227 8.227 8.393 -0.166 25520 211 1 6 . 1 1 6 6 VAL N N 6 119.498 119.498 121.357 -1.859 25520 212 1 6 . 1 1 6 6 VAL HA H 6 3.999 3.999 4.081 -0.082 25520 213 1 6 . 1 1 6 6 VAL CA C 6 62.981 62.981 61.459 1.522 25520 214 1 6 . 1 1 6 6 VAL CB C 6 32.674 32.674 33.807 -1.133 25520 215 1 6 . 1 1 6 6 VAL H H 6 8.062 8.062 8.333 -0.271 25520 216 1 6 . 1 1 7 7 GLY N N 7 112.204 112.204 115.577 -3.373 25520 217 1 6 . 1 1 7 7 GLY CA C 7 45.167 45.167 44.872 0.295 25520 218 1 6 . 1 1 7 7 GLY H H 7 8.486 8.486 8.274 0.212 25520 219 1 6 . 1 1 8 8 HIS N N 8 118.178 118.178 117.835 0.343 25520 220 1 6 . 1 1 8 8 HIS HA H 8 4.636 4.636 4.874 -0.238 25520 221 1 6 . 1 1 8 8 HIS CA C 8 55.510 55.510 54.689 0.821 25520 222 1 6 . 1 1 8 8 HIS CB C 8 29.004 29.004 29.623 -0.619 25520 223 1 6 . 1 1 8 8 HIS H H 8 8.277 8.277 8.106 0.171 25520 224 1 6 . 1 1 9 9 LEU N N 9 121.616 121.616 120.378 1.238 25520 225 1 6 . 1 1 9 9 LEU HA H 9 4.304 4.304 4.471 -0.167 25520 226 1 6 . 1 1 9 9 LEU CA C 9 55.544 55.544 54.809 0.735 25520 227 1 6 . 1 1 9 9 LEU CB C 9 42.220 42.220 41.387 0.833 25520 228 1 6 . 1 1 9 9 LEU H H 9 8.359 8.359 8.104 0.255 25520 229 1 7 . 1 1 2 2 ASN N N 2 118.479 118.479 118.085 0.394 25520 230 1 7 . 1 1 2 2 ASN HA H 2 4.638 4.638 4.781 -0.143 25520 231 1 7 . 1 1 2 2 ASN CA C 2 53.289 53.289 52.649 0.640 25520 232 1 7 . 1 1 2 2 ASN CB C 2 38.910 38.910 40.170 -1.260 25520 233 1 7 . 1 1 2 2 ASN H H 2 8.660 8.660 8.546 0.114 25520 234 1 7 . 1 1 3 3 HIS N N 3 119.562 119.562 118.699 0.863 25520 235 1 7 . 1 1 3 3 HIS HA H 3 4.608 4.608 4.576 0.032 25520 236 1 7 . 1 1 3 3 HIS CA C 3 55.510 55.510 55.802 -0.292 25520 237 1 7 . 1 1 3 3 HIS CB C 3 28.993 28.993 30.026 -1.033 25520 238 1 7 . 1 1 3 3 HIS H H 3 8.574 8.574 8.678 -0.104 25520 239 1 7 . 1 1 4 4 TRP N N 4 122.216 122.216 122.172 0.044 25520 240 1 7 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.641 0.026 25520 241 1 7 . 1 1 4 4 TRP CA C 4 57.294 57.294 57.764 -0.470 25520 242 1 7 . 1 1 4 4 TRP CB C 4 29.991 29.991 30.165 -0.174 25520 243 1 7 . 1 1 4 4 TRP H H 4 8.151 8.151 7.780 0.371 25520 244 1 7 . 1 1 5 5 ALA N N 5 125.699 125.699 123.075 2.624 25520 245 1 7 . 1 1 5 5 ALA HA H 5 4.318 4.318 4.800 -0.482 25520 246 1 7 . 1 1 5 5 ALA CA C 5 52.482 52.482 51.623 0.859 25520 247 1 7 . 1 1 5 5 ALA CB C 5 19.435 19.435 18.982 0.453 25520 248 1 7 . 1 1 5 5 ALA H H 5 8.227 8.227 8.086 0.141 25520 249 1 7 . 1 1 6 6 VAL N N 6 119.498 119.498 121.336 -1.838 25520 250 1 7 . 1 1 6 6 VAL HA H 6 3.999 3.999 4.336 -0.337 25520 251 1 7 . 1 1 6 6 VAL CA C 6 62.981 62.981 62.069 0.912 25520 252 1 7 . 1 1 6 6 VAL CB C 6 32.674 32.674 33.358 -0.684 25520 253 1 7 . 1 1 6 6 VAL H H 6 8.062 8.062 8.042 0.020 25520 254 1 7 . 1 1 7 7 GLY N N 7 112.204 112.204 115.674 -3.470 25520 255 1 7 . 1 1 7 7 GLY CA C 7 45.167 45.167 45.098 0.069 25520 256 1 7 . 1 1 7 7 GLY H H 7 8.486 8.486 8.732 -0.246 25520 257 1 7 . 1 1 8 8 HIS N N 8 118.178 118.178 117.653 0.525 25520 258 1 7 . 1 1 8 8 HIS HA H 8 4.636 4.636 4.720 -0.084 25520 259 1 7 . 1 1 8 8 HIS CA C 8 55.510 55.510 56.081 -0.571 25520 260 1 7 . 1 1 8 8 HIS CB C 8 29.004 29.004 29.770 -0.766 25520 261 1 7 . 1 1 8 8 HIS H H 8 8.277 8.277 8.489 -0.212 25520 262 1 7 . 1 1 9 9 LEU N N 9 121.616 121.616 117.989 3.627 25520 263 1 7 . 1 1 9 9 LEU HA H 9 4.304 4.304 4.806 -0.502 25520 264 1 7 . 1 1 9 9 LEU CA C 9 55.544 55.544 53.848 1.696 25520 265 1 7 . 1 1 9 9 LEU CB C 9 42.220 42.220 44.004 -1.784 25520 266 1 7 . 1 1 9 9 LEU H H 9 8.359 8.359 7.740 0.619 25520 267 1 8 . 1 1 2 2 ASN N N 2 118.479 118.479 118.196 0.283 25520 268 1 8 . 1 1 2 2 ASN HA H 2 4.638 4.638 4.467 0.171 25520 269 1 8 . 1 1 2 2 ASN CA C 2 53.289 53.289 53.254 0.035 25520 270 1 8 . 1 1 2 2 ASN CB C 2 38.910 38.910 37.974 0.936 25520 271 1 8 . 1 1 2 2 ASN H H 2 8.660 8.660 8.391 0.269 25520 272 1 8 . 1 1 3 3 HIS N N 3 119.562 119.562 117.376 2.186 25520 273 1 8 . 1 1 3 3 HIS HA H 3 4.608 4.608 4.705 -0.097 25520 274 1 8 . 1 1 3 3 HIS CA C 3 55.510 55.510 54.285 1.225 25520 275 1 8 . 1 1 3 3 HIS CB C 3 28.993 28.993 28.099 0.894 25520 276 1 8 . 1 1 3 3 HIS H H 3 8.574 8.574 8.438 0.136 25520 277 1 8 . 1 1 4 4 TRP N N 4 122.216 122.216 123.337 -1.121 25520 278 1 8 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.611 0.056 25520 279 1 8 . 1 1 4 4 TRP CA C 4 57.294 57.294 58.043 -0.749 25520 280 1 8 . 1 1 4 4 TRP CB C 4 29.991 29.991 30.297 -0.306 25520 281 1 8 . 1 1 4 4 TRP H H 4 8.151 8.151 7.902 0.249 25520 282 1 8 . 1 1 5 5 ALA N N 5 125.699 125.699 121.049 4.650 25520 283 1 8 . 1 1 5 5 ALA HA H 5 4.318 4.318 4.706 -0.388 25520 284 1 8 . 1 1 5 5 ALA CA C 5 52.482 52.482 51.837 0.645 25520 285 1 8 . 1 1 5 5 ALA CB C 5 19.435 19.435 19.191 0.244 25520 286 1 8 . 1 1 5 5 ALA H H 5 8.227 8.227 8.365 -0.138 25520 287 1 8 . 1 1 6 6 VAL N N 6 119.498 119.498 121.718 -2.220 25520 288 1 8 . 1 1 6 6 VAL HA H 6 3.999 3.999 4.172 -0.173 25520 289 1 8 . 1 1 6 6 VAL CA C 6 62.981 62.981 62.080 0.901 25520 290 1 8 . 1 1 6 6 VAL CB C 6 32.674 32.674 33.815 -1.141 25520 291 1 8 . 1 1 6 6 VAL H H 6 8.062 8.062 8.106 -0.044 25520 292 1 8 . 1 1 7 7 GLY N N 7 112.204 112.204 114.781 -2.577 25520 293 1 8 . 1 1 7 7 GLY CA C 7 45.167 45.167 44.990 0.177 25520 294 1 8 . 1 1 7 7 GLY H H 7 8.486 8.486 8.269 0.217 25520 295 1 8 . 1 1 8 8 HIS N N 8 118.178 118.178 120.740 -2.562 25520 296 1 8 . 1 1 8 8 HIS HA H 8 4.636 4.636 4.706 -0.070 25520 297 1 8 . 1 1 8 8 HIS CA C 8 55.510 55.510 55.458 0.052 25520 298 1 8 . 1 1 8 8 HIS CB C 8 29.004 29.004 29.799 -0.795 25520 299 1 8 . 1 1 8 8 HIS H H 8 8.277 8.277 8.360 -0.083 25520 300 1 8 . 1 1 9 9 LEU N N 9 121.616 121.616 123.431 -1.815 25520 301 1 8 . 1 1 9 9 LEU HA H 9 4.304 4.304 4.394 -0.090 25520 302 1 8 . 1 1 9 9 LEU CA C 9 55.544 55.544 54.578 0.966 25520 303 1 8 . 1 1 9 9 LEU CB C 9 42.220 42.220 42.444 -0.224 25520 304 1 8 . 1 1 9 9 LEU H H 9 8.359 8.359 7.826 0.533 25520 305 1 9 . 1 1 2 2 ASN N N 2 118.479 118.479 117.953 0.526 25520 306 1 9 . 1 1 2 2 ASN HA H 2 4.638 4.638 4.626 0.012 25520 307 1 9 . 1 1 2 2 ASN CA C 2 53.289 53.289 53.496 -0.207 25520 308 1 9 . 1 1 2 2 ASN CB C 2 38.910 38.910 38.863 0.047 25520 309 1 9 . 1 1 2 2 ASN H H 2 8.660 8.660 8.463 0.197 25520 310 1 9 . 1 1 3 3 HIS N N 3 119.562 119.562 122.413 -2.851 25520 311 1 9 . 1 1 3 3 HIS HA H 3 4.608 4.608 4.737 -0.129 25520 312 1 9 . 1 1 3 3 HIS CA C 3 55.510 55.510 55.280 0.230 25520 313 1 9 . 1 1 3 3 HIS CB C 3 28.993 28.993 28.095 0.898 25520 314 1 9 . 1 1 3 3 HIS H H 3 8.574 8.574 8.812 -0.238 25520 315 1 9 . 1 1 4 4 TRP N N 4 122.216 122.216 122.372 -0.156 25520 316 1 9 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.331 0.336 25520 317 1 9 . 1 1 4 4 TRP CA C 4 57.294 57.294 58.674 -1.380 25520 318 1 9 . 1 1 4 4 TRP CB C 4 29.991 29.991 29.708 0.283 25520 319 1 9 . 1 1 4 4 TRP H H 4 8.151 8.151 7.741 0.410 25520 320 1 9 . 1 1 5 5 ALA N N 5 125.699 125.699 119.780 5.919 25520 321 1 9 . 1 1 5 5 ALA HA H 5 4.318 4.318 4.518 -0.200 25520 322 1 9 . 1 1 5 5 ALA CA C 5 52.482 52.482 51.739 0.743 25520 323 1 9 . 1 1 5 5 ALA CB C 5 19.435 19.435 18.969 0.466 25520 324 1 9 . 1 1 5 5 ALA H H 5 8.227 8.227 8.304 -0.077 25520 325 1 9 . 1 1 6 6 VAL N N 6 119.498 119.498 121.952 -2.454 25520 326 1 9 . 1 1 6 6 VAL HA H 6 3.999 3.999 4.171 -0.172 25520 327 1 9 . 1 1 6 6 VAL CA C 6 62.981 62.981 62.334 0.647 25520 328 1 9 . 1 1 6 6 VAL CB C 6 32.674 32.674 33.993 -1.319 25520 329 1 9 . 1 1 6 6 VAL H H 6 8.062 8.062 8.145 -0.083 25520 330 1 9 . 1 1 7 7 GLY N N 7 112.204 112.204 113.990 -1.786 25520 331 1 9 . 1 1 7 7 GLY CA C 7 45.167 45.167 45.009 0.158 25520 332 1 9 . 1 1 7 7 GLY H H 7 8.486 8.486 8.233 0.253 25520 333 1 9 . 1 1 8 8 HIS N N 8 118.178 118.178 119.624 -1.446 25520 334 1 9 . 1 1 8 8 HIS HA H 8 4.636 4.636 4.699 -0.063 25520 335 1 9 . 1 1 8 8 HIS CA C 8 55.510 55.510 55.829 -0.319 25520 336 1 9 . 1 1 8 8 HIS CB C 8 29.004 29.004 29.454 -0.450 25520 337 1 9 . 1 1 8 8 HIS H H 8 8.277 8.277 8.290 -0.013 25520 338 1 9 . 1 1 9 9 LEU N N 9 121.616 121.616 121.974 -0.358 25520 339 1 9 . 1 1 9 9 LEU HA H 9 4.304 4.304 4.544 -0.240 25520 340 1 9 . 1 1 9 9 LEU CA C 9 55.544 55.544 54.765 0.779 25520 341 1 9 . 1 1 9 9 LEU CB C 9 42.220 42.220 44.238 -2.018 25520 342 1 9 . 1 1 9 9 LEU H H 9 8.359 8.359 7.457 0.902 25520 343 1 10 . 1 1 2 2 ASN N N 2 118.479 118.479 120.036 -1.557 25520 344 1 10 . 1 1 2 2 ASN HA H 2 4.638 4.638 4.845 -0.206 25520 345 1 10 . 1 1 2 2 ASN CA C 2 53.289 53.289 52.963 0.326 25520 346 1 10 . 1 1 2 2 ASN CB C 2 38.910 38.910 40.690 -1.780 25520 347 1 10 . 1 1 2 2 ASN H H 2 8.660 8.660 8.376 0.284 25520 348 1 10 . 1 1 3 3 HIS N N 3 119.562 119.562 122.635 -3.073 25520 349 1 10 . 1 1 3 3 HIS HA H 3 4.608 4.608 4.703 -0.095 25520 350 1 10 . 1 1 3 3 HIS CA C 3 55.510 55.510 55.530 -0.020 25520 351 1 10 . 1 1 3 3 HIS CB C 3 28.993 28.993 29.929 -0.936 25520 352 1 10 . 1 1 3 3 HIS H H 3 8.574 8.574 8.603 -0.029 25520 353 1 10 . 1 1 4 4 TRP N N 4 122.216 122.216 121.274 0.942 25520 354 1 10 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.400 0.267 25520 355 1 10 . 1 1 4 4 TRP CA C 4 57.294 57.294 58.532 -1.238 25520 356 1 10 . 1 1 4 4 TRP CB C 4 29.991 29.991 29.921 0.070 25520 357 1 10 . 1 1 4 4 TRP H H 4 8.151 8.151 7.827 0.324 25520 358 1 10 . 1 1 5 5 ALA N N 5 125.699 125.699 119.933 5.766 25520 359 1 10 . 1 1 5 5 ALA HA H 5 4.318 4.318 4.616 -0.298 25520 360 1 10 . 1 1 5 5 ALA CA C 5 52.482 52.482 51.826 0.656 25520 361 1 10 . 1 1 5 5 ALA CB C 5 19.435 19.435 19.604 -0.169 25520 362 1 10 . 1 1 5 5 ALA H H 5 8.227 8.227 8.216 0.011 25520 363 1 10 . 1 1 6 6 VAL N N 6 119.498 119.498 121.856 -2.358 25520 364 1 10 . 1 1 6 6 VAL HA H 6 3.999 3.999 4.274 -0.275 25520 365 1 10 . 1 1 6 6 VAL CA C 6 62.981 62.981 62.354 0.627 25520 366 1 10 . 1 1 6 6 VAL CB C 6 32.674 32.674 33.880 -1.206 25520 367 1 10 . 1 1 6 6 VAL H H 6 8.062 8.062 8.078 -0.016 25520 368 1 10 . 1 1 7 7 GLY N N 7 112.204 112.204 117.172 -4.968 25520 369 1 10 . 1 1 7 7 GLY CA C 7 45.167 45.167 44.910 0.257 25520 370 1 10 . 1 1 7 7 GLY H H 7 8.486 8.486 8.841 -0.355 25520 371 1 10 . 1 1 8 8 HIS N N 8 118.178 118.178 118.398 -0.220 25520 372 1 10 . 1 1 8 8 HIS HA H 8 4.636 4.636 4.695 -0.059 25520 373 1 10 . 1 1 8 8 HIS CA C 8 55.510 55.510 55.843 -0.333 25520 374 1 10 . 1 1 8 8 HIS CB C 8 29.004 29.004 29.952 -0.948 25520 375 1 10 . 1 1 8 8 HIS H H 8 8.277 8.277 8.080 0.197 25520 376 1 10 . 1 1 9 9 LEU N N 9 121.616 121.616 122.765 -1.149 25520 377 1 10 . 1 1 9 9 LEU HA H 9 4.304 4.304 4.603 -0.299 25520 378 1 10 . 1 1 9 9 LEU CA C 9 55.544 55.544 54.343 1.201 25520 379 1 10 . 1 1 9 9 LEU CB C 9 42.220 42.220 43.580 -1.360 25520 380 1 10 . 1 1 9 9 LEU H H 9 8.359 8.359 7.757 0.602 25520 381 1 11 . 1 1 2 2 ASN N N 2 118.479 118.479 118.631 -0.152 25520 382 1 11 . 1 1 2 2 ASN HA H 2 4.638 4.638 4.604 0.034 25520 383 1 11 . 1 1 2 2 ASN CA C 2 53.289 53.289 52.725 0.564 25520 384 1 11 . 1 1 2 2 ASN CB C 2 38.910 38.910 38.583 0.327 25520 385 1 11 . 1 1 2 2 ASN H H 2 8.660 8.660 8.216 0.444 25520 386 1 11 . 1 1 3 3 HIS N N 3 119.562 119.562 126.982 -7.420 25520 387 1 11 . 1 1 3 3 HIS HA H 3 4.608 4.608 4.721 -0.113 25520 388 1 11 . 1 1 3 3 HIS CA C 3 55.510 55.510 54.375 1.135 25520 389 1 11 . 1 1 3 3 HIS CB C 3 28.993 28.993 28.315 0.678 25520 390 1 11 . 1 1 3 3 HIS H H 3 8.574 8.574 8.572 0.002 25520 391 1 11 . 1 1 4 4 TRP N N 4 122.216 122.216 125.182 -2.966 25520 392 1 11 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.287 0.380 25520 393 1 11 . 1 1 4 4 TRP CA C 4 57.294 57.294 59.371 -2.077 25520 394 1 11 . 1 1 4 4 TRP CB C 4 29.991 29.991 29.700 0.291 25520 395 1 11 . 1 1 4 4 TRP H H 4 8.151 8.151 7.986 0.165 25520 396 1 11 . 1 1 5 5 ALA N N 5 125.699 125.699 119.838 5.861 25520 397 1 11 . 1 1 5 5 ALA HA H 5 4.318 4.318 4.539 -0.221 25520 398 1 11 . 1 1 5 5 ALA CA C 5 52.482 52.482 51.788 0.694 25520 399 1 11 . 1 1 5 5 ALA CB C 5 19.435 19.435 18.737 0.698 25520 400 1 11 . 1 1 5 5 ALA H H 5 8.227 8.227 8.351 -0.124 25520 401 1 11 . 1 1 6 6 VAL N N 6 119.498 119.498 121.096 -1.598 25520 402 1 11 . 1 1 6 6 VAL HA H 6 3.999 3.999 4.199 -0.200 25520 403 1 11 . 1 1 6 6 VAL CA C 6 62.981 62.981 62.406 0.575 25520 404 1 11 . 1 1 6 6 VAL CB C 6 32.674 32.674 33.394 -0.720 25520 405 1 11 . 1 1 6 6 VAL H H 6 8.062 8.062 8.244 -0.182 25520 406 1 11 . 1 1 7 7 GLY N N 7 112.204 112.204 115.742 -3.538 25520 407 1 11 . 1 1 7 7 GLY CA C 7 45.167 45.167 44.595 0.572 25520 408 1 11 . 1 1 7 7 GLY H H 7 8.486 8.486 8.521 -0.035 25520 409 1 11 . 1 1 8 8 HIS N N 8 118.178 118.178 120.047 -1.869 25520 410 1 11 . 1 1 8 8 HIS HA H 8 4.636 4.636 4.677 -0.041 25520 411 1 11 . 1 1 8 8 HIS CA C 8 55.510 55.510 55.388 0.122 25520 412 1 11 . 1 1 8 8 HIS CB C 8 29.004 29.004 28.878 0.126 25520 413 1 11 . 1 1 8 8 HIS H H 8 8.277 8.277 8.366 -0.089 25520 414 1 11 . 1 1 9 9 LEU N N 9 121.616 121.616 121.967 -0.351 25520 415 1 11 . 1 1 9 9 LEU HA H 9 4.304 4.304 4.601 -0.297 25520 416 1 11 . 1 1 9 9 LEU CA C 9 55.544 55.544 53.993 1.551 25520 417 1 11 . 1 1 9 9 LEU CB C 9 42.220 42.220 43.612 -1.392 25520 418 1 11 . 1 1 9 9 LEU H H 9 8.359 8.359 7.687 0.672 25520 419 1 12 . 1 1 2 2 ASN N N 2 118.479 118.479 121.361 -2.882 25520 420 1 12 . 1 1 2 2 ASN HA H 2 4.638 4.638 4.746 -0.108 25520 421 1 12 . 1 1 2 2 ASN CA C 2 53.289 53.289 53.273 0.016 25520 422 1 12 . 1 1 2 2 ASN CB C 2 38.910 38.910 39.766 -0.856 25520 423 1 12 . 1 1 2 2 ASN H H 2 8.660 8.660 8.501 0.159 25520 424 1 12 . 1 1 3 3 HIS N N 3 119.562 119.562 118.814 0.748 25520 425 1 12 . 1 1 3 3 HIS HA H 3 4.608 4.608 4.766 -0.158 25520 426 1 12 . 1 1 3 3 HIS CA C 3 55.510 55.510 54.577 0.933 25520 427 1 12 . 1 1 3 3 HIS CB C 3 28.993 28.993 28.934 0.059 25520 428 1 12 . 1 1 3 3 HIS H H 3 8.574 8.574 7.876 0.698 25520 429 1 12 . 1 1 4 4 TRP N N 4 122.216 122.216 122.623 -0.407 25520 430 1 12 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.338 0.329 25520 431 1 12 . 1 1 4 4 TRP CA C 4 57.294 57.294 58.666 -1.372 25520 432 1 12 . 1 1 4 4 TRP CB C 4 29.991 29.991 29.642 0.348 25520 433 1 12 . 1 1 4 4 TRP H H 4 8.151 8.151 7.774 0.377 25520 434 1 12 . 1 1 5 5 ALA N N 5 125.699 125.699 120.049 5.650 25520 435 1 12 . 1 1 5 5 ALA HA H 5 4.318 4.318 4.339 -0.021 25520 436 1 12 . 1 1 5 5 ALA CA C 5 52.482 52.482 51.169 1.313 25520 437 1 12 . 1 1 5 5 ALA CB C 5 19.435 19.435 19.003 0.431 25520 438 1 12 . 1 1 5 5 ALA H H 5 8.227 8.227 8.208 0.019 25520 439 1 12 . 1 1 6 6 VAL N N 6 119.498 119.498 121.927 -2.429 25520 440 1 12 . 1 1 6 6 VAL HA H 6 3.999 3.999 4.254 -0.255 25520 441 1 12 . 1 1 6 6 VAL CA C 6 62.981 62.981 62.150 0.831 25520 442 1 12 . 1 1 6 6 VAL CB C 6 32.674 32.674 34.429 -1.755 25520 443 1 12 . 1 1 6 6 VAL H H 6 8.062 8.062 8.303 -0.241 25520 444 1 12 . 1 1 7 7 GLY N N 7 112.204 112.204 114.652 -2.448 25520 445 1 12 . 1 1 7 7 GLY CA C 7 45.167 45.167 45.598 -0.431 25520 446 1 12 . 1 1 7 7 GLY H H 7 8.486 8.486 8.656 -0.170 25520 447 1 12 . 1 1 8 8 HIS N N 8 118.178 118.178 117.631 0.547 25520 448 1 12 . 1 1 8 8 HIS HA H 8 4.636 4.636 4.582 0.054 25520 449 1 12 . 1 1 8 8 HIS CA C 8 55.510 55.510 55.596 -0.087 25520 450 1 12 . 1 1 8 8 HIS CB C 8 29.004 29.004 30.135 -1.131 25520 451 1 12 . 1 1 8 8 HIS H H 8 8.277 8.277 8.430 -0.153 25520 452 1 12 . 1 1 9 9 LEU N N 9 121.616 121.616 118.965 2.651 25520 453 1 12 . 1 1 9 9 LEU HA H 9 4.304 4.304 4.761 -0.457 25520 454 1 12 . 1 1 9 9 LEU CA C 9 55.544 55.544 54.277 1.267 25520 455 1 12 . 1 1 9 9 LEU CB C 9 42.220 42.220 43.211 -0.991 25520 456 1 12 . 1 1 9 9 LEU H H 9 8.359 8.359 7.538 0.821 25520 457 1 13 . 1 1 2 2 ASN N N 2 118.479 118.479 118.921 -0.442 25520 458 1 13 . 1 1 2 2 ASN HA H 2 4.638 4.638 4.922 -0.284 25520 459 1 13 . 1 1 2 2 ASN CA C 2 53.289 53.289 52.676 0.613 25520 460 1 13 . 1 1 2 2 ASN CB C 2 38.910 38.910 38.912 -0.002 25520 461 1 13 . 1 1 2 2 ASN H H 2 8.660 8.660 8.678 -0.018 25520 462 1 13 . 1 1 3 3 HIS N N 3 119.562 119.562 114.896 4.666 25520 463 1 13 . 1 1 3 3 HIS HA H 3 4.608 4.608 4.678 -0.070 25520 464 1 13 . 1 1 3 3 HIS CA C 3 55.510 55.510 54.851 0.659 25520 465 1 13 . 1 1 3 3 HIS CB C 3 28.993 28.993 29.075 -0.082 25520 466 1 13 . 1 1 3 3 HIS H H 3 8.574 8.574 7.701 0.873 25520 467 1 13 . 1 1 4 4 TRP N N 4 122.216 122.216 122.734 -0.518 25520 468 1 13 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.401 0.266 25520 469 1 13 . 1 1 4 4 TRP CA C 4 57.294 57.294 57.464 -0.170 25520 470 1 13 . 1 1 4 4 TRP CB C 4 29.991 29.991 29.676 0.315 25520 471 1 13 . 1 1 4 4 TRP H H 4 8.151 8.151 7.861 0.290 25520 472 1 13 . 1 1 5 5 ALA N N 5 125.699 125.699 122.720 2.979 25520 473 1 13 . 1 1 5 5 ALA HA H 5 4.318 4.318 4.839 -0.521 25520 474 1 13 . 1 1 5 5 ALA CA C 5 52.482 52.482 51.487 0.995 25520 475 1 13 . 1 1 5 5 ALA CB C 5 19.435 19.435 18.985 0.450 25520 476 1 13 . 1 1 5 5 ALA H H 5 8.227 8.227 8.166 0.061 25520 477 1 13 . 1 1 6 6 VAL N N 6 119.498 119.498 121.293 -1.795 25520 478 1 13 . 1 1 6 6 VAL HA H 6 3.999 3.999 4.308 -0.309 25520 479 1 13 . 1 1 6 6 VAL CA C 6 62.981 62.981 62.489 0.492 25520 480 1 13 . 1 1 6 6 VAL CB C 6 32.674 32.674 33.888 -1.214 25520 481 1 13 . 1 1 6 6 VAL H H 6 8.062 8.062 8.435 -0.373 25520 482 1 13 . 1 1 7 7 GLY N N 7 112.204 112.204 114.312 -2.108 25520 483 1 13 . 1 1 7 7 GLY CA C 7 45.167 45.167 45.091 0.076 25520 484 1 13 . 1 1 7 7 GLY H H 7 8.486 8.486 8.730 -0.244 25520 485 1 13 . 1 1 8 8 HIS N N 8 118.178 118.178 117.775 0.403 25520 486 1 13 . 1 1 8 8 HIS HA H 8 4.636 4.636 4.931 -0.295 25520 487 1 13 . 1 1 8 8 HIS CA C 8 55.510 55.510 55.688 -0.179 25520 488 1 13 . 1 1 8 8 HIS CB C 8 29.004 29.004 30.052 -1.048 25520 489 1 13 . 1 1 8 8 HIS H H 8 8.277 8.277 8.429 -0.152 25520 490 1 13 . 1 1 9 9 LEU N N 9 121.616 121.616 121.128 0.488 25520 491 1 13 . 1 1 9 9 LEU HA H 9 4.304 4.304 4.510 -0.206 25520 492 1 13 . 1 1 9 9 LEU CA C 9 55.544 55.544 54.859 0.685 25520 493 1 13 . 1 1 9 9 LEU CB C 9 42.220 42.220 43.177 -0.957 25520 494 1 13 . 1 1 9 9 LEU H H 9 8.359 8.359 8.243 0.116 25520 495 1 14 . 1 1 2 2 ASN N N 2 118.479 118.479 118.106 0.373 25520 496 1 14 . 1 1 2 2 ASN HA H 2 4.638 4.638 4.630 0.008 25520 497 1 14 . 1 1 2 2 ASN CA C 2 53.289 53.289 52.374 0.915 25520 498 1 14 . 1 1 2 2 ASN CB C 2 38.910 38.910 40.217 -1.307 25520 499 1 14 . 1 1 2 2 ASN H H 2 8.660 8.660 8.465 0.195 25520 500 1 14 . 1 1 3 3 HIS N N 3 119.562 119.562 118.984 0.578 25520 501 1 14 . 1 1 3 3 HIS HA H 3 4.608 4.608 4.771 -0.163 25520 502 1 14 . 1 1 3 3 HIS CA C 3 55.510 55.510 55.569 -0.059 25520 503 1 14 . 1 1 3 3 HIS CB C 3 28.993 28.993 29.627 -0.633 25520 504 1 14 . 1 1 3 3 HIS H H 3 8.574 8.574 8.594 -0.020 25520 505 1 14 . 1 1 4 4 TRP N N 4 122.216 122.216 126.118 -3.902 25520 506 1 14 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.418 0.249 25520 507 1 14 . 1 1 4 4 TRP CA C 4 57.294 57.294 58.347 -1.054 25520 508 1 14 . 1 1 4 4 TRP CB C 4 29.991 29.991 30.082 -0.091 25520 509 1 14 . 1 1 4 4 TRP H H 4 8.151 8.151 8.349 -0.198 25520 510 1 14 . 1 1 5 5 ALA N N 5 125.699 125.699 119.926 5.773 25520 511 1 14 . 1 1 5 5 ALA HA H 5 4.318 4.318 4.672 -0.354 25520 512 1 14 . 1 1 5 5 ALA CA C 5 52.482 52.482 51.788 0.694 25520 513 1 14 . 1 1 5 5 ALA CB C 5 19.435 19.435 19.118 0.317 25520 514 1 14 . 1 1 5 5 ALA H H 5 8.227 8.227 8.251 -0.024 25520 515 1 14 . 1 1 6 6 VAL N N 6 119.498 119.498 122.388 -2.890 25520 516 1 14 . 1 1 6 6 VAL HA H 6 3.999 3.999 4.308 -0.309 25520 517 1 14 . 1 1 6 6 VAL CA C 6 62.981 62.981 61.980 1.001 25520 518 1 14 . 1 1 6 6 VAL CB C 6 32.674 32.674 33.525 -0.851 25520 519 1 14 . 1 1 6 6 VAL H H 6 8.062 8.062 8.401 -0.339 25520 520 1 14 . 1 1 7 7 GLY N N 7 112.204 112.204 114.011 -1.807 25520 521 1 14 . 1 1 7 7 GLY CA C 7 45.167 45.167 45.315 -0.148 25520 522 1 14 . 1 1 7 7 GLY H H 7 8.486 8.486 8.654 -0.168 25520 523 1 14 . 1 1 8 8 HIS N N 8 118.178 118.178 118.455 -0.277 25520 524 1 14 . 1 1 8 8 HIS HA H 8 4.636 4.636 4.680 -0.044 25520 525 1 14 . 1 1 8 8 HIS CA C 8 55.510 55.510 55.495 0.015 25520 526 1 14 . 1 1 8 8 HIS CB C 8 29.004 29.004 29.919 -0.915 25520 527 1 14 . 1 1 8 8 HIS H H 8 8.277 8.277 8.384 -0.107 25520 528 1 14 . 1 1 9 9 LEU N N 9 121.616 121.616 122.997 -1.381 25520 529 1 14 . 1 1 9 9 LEU HA H 9 4.304 4.304 4.503 -0.199 25520 530 1 14 . 1 1 9 9 LEU CA C 9 55.544 55.544 53.974 1.570 25520 531 1 14 . 1 1 9 9 LEU CB C 9 42.220 42.220 42.556 -0.336 25520 532 1 14 . 1 1 9 9 LEU H H 9 8.359 8.359 7.709 0.650 25520 533 1 15 . 1 1 2 2 ASN N N 2 118.479 118.479 120.341 -1.862 25520 534 1 15 . 1 1 2 2 ASN HA H 2 4.638 4.638 4.734 -0.096 25520 535 1 15 . 1 1 2 2 ASN CA C 2 53.289 53.289 53.276 0.013 25520 536 1 15 . 1 1 2 2 ASN CB C 2 38.910 38.910 39.759 -0.849 25520 537 1 15 . 1 1 2 2 ASN H H 2 8.660 8.660 8.403 0.257 25520 538 1 15 . 1 1 3 3 HIS N N 3 119.562 119.562 120.240 -0.678 25520 539 1 15 . 1 1 3 3 HIS HA H 3 4.608 4.608 4.828 -0.220 25520 540 1 15 . 1 1 3 3 HIS CA C 3 55.510 55.510 54.760 0.750 25520 541 1 15 . 1 1 3 3 HIS CB C 3 28.993 28.993 28.894 0.099 25520 542 1 15 . 1 1 3 3 HIS H H 3 8.574 8.574 7.945 0.629 25520 543 1 15 . 1 1 4 4 TRP N N 4 122.216 122.216 124.388 -2.172 25520 544 1 15 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.222 0.445 25520 545 1 15 . 1 1 4 4 TRP CA C 4 57.294 57.294 59.248 -1.954 25520 546 1 15 . 1 1 4 4 TRP CB C 4 29.991 29.991 29.545 0.446 25520 547 1 15 . 1 1 4 4 TRP H H 4 8.151 8.151 8.220 -0.069 25520 548 1 15 . 1 1 5 5 ALA N N 5 125.699 125.699 119.752 5.947 25520 549 1 15 . 1 1 5 5 ALA HA H 5 4.318 4.318 4.582 -0.264 25520 550 1 15 . 1 1 5 5 ALA CA C 5 52.482 52.482 51.596 0.886 25520 551 1 15 . 1 1 5 5 ALA CB C 5 19.435 19.435 18.895 0.540 25520 552 1 15 . 1 1 5 5 ALA H H 5 8.227 8.227 8.174 0.053 25520 553 1 15 . 1 1 6 6 VAL N N 6 119.498 119.498 121.847 -2.349 25520 554 1 15 . 1 1 6 6 VAL HA H 6 3.999 3.999 4.041 -0.042 25520 555 1 15 . 1 1 6 6 VAL CA C 6 62.981 62.981 61.480 1.500 25520 556 1 15 . 1 1 6 6 VAL CB C 6 32.674 32.674 33.751 -1.077 25520 557 1 15 . 1 1 6 6 VAL H H 6 8.062 8.062 8.233 -0.171 25520 558 1 15 . 1 1 7 7 GLY N N 7 112.204 112.204 115.992 -3.788 25520 559 1 15 . 1 1 7 7 GLY CA C 7 45.167 45.167 44.881 0.286 25520 560 1 15 . 1 1 7 7 GLY H H 7 8.486 8.486 8.292 0.194 25520 561 1 15 . 1 1 8 8 HIS N N 8 118.178 118.178 119.227 -1.049 25520 562 1 15 . 1 1 8 8 HIS HA H 8 4.636 4.636 4.775 -0.139 25520 563 1 15 . 1 1 8 8 HIS CA C 8 55.510 55.510 53.996 1.514 25520 564 1 15 . 1 1 8 8 HIS CB C 8 29.004 29.004 29.562 -0.558 25520 565 1 15 . 1 1 8 8 HIS H H 8 8.277 8.277 8.142 0.135 25520 566 1 15 . 1 1 9 9 LEU N N 9 121.616 121.616 123.786 -2.170 25520 567 1 15 . 1 1 9 9 LEU HA H 9 4.304 4.304 4.516 -0.212 25520 568 1 15 . 1 1 9 9 LEU CA C 9 55.544 55.544 54.408 1.136 25520 569 1 15 . 1 1 9 9 LEU CB C 9 42.220 42.220 41.689 0.531 25520 570 1 15 . 1 1 9 9 LEU H H 9 8.359 8.359 8.044 0.315 25520 571 1 16 . 1 1 2 2 ASN N N 2 118.479 118.479 119.612 -1.133 25520 572 1 16 . 1 1 2 2 ASN HA H 2 4.638 4.638 4.657 -0.019 25520 573 1 16 . 1 1 2 2 ASN CA C 2 53.289 53.289 52.497 0.792 25520 574 1 16 . 1 1 2 2 ASN CB C 2 38.910 38.910 38.993 -0.083 25520 575 1 16 . 1 1 2 2 ASN H H 2 8.660 8.660 8.308 0.352 25520 576 1 16 . 1 1 3 3 HIS N N 3 119.562 119.562 121.167 -1.605 25520 577 1 16 . 1 1 3 3 HIS HA H 3 4.608 4.608 4.716 -0.108 25520 578 1 16 . 1 1 3 3 HIS CA C 3 55.510 55.510 55.343 0.167 25520 579 1 16 . 1 1 3 3 HIS CB C 3 28.993 28.993 29.520 -0.527 25520 580 1 16 . 1 1 3 3 HIS H H 3 8.574 8.574 8.525 0.049 25520 581 1 16 . 1 1 4 4 TRP N N 4 122.216 122.216 123.564 -1.348 25520 582 1 16 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.581 0.086 25520 583 1 16 . 1 1 4 4 TRP CA C 4 57.294 57.294 57.926 -0.632 25520 584 1 16 . 1 1 4 4 TRP CB C 4 29.991 29.991 30.452 -0.461 25520 585 1 16 . 1 1 4 4 TRP H H 4 8.151 8.151 8.229 -0.078 25520 586 1 16 . 1 1 5 5 ALA N N 5 125.699 125.699 121.825 3.874 25520 587 1 16 . 1 1 5 5 ALA HA H 5 4.318 4.318 4.815 -0.497 25520 588 1 16 . 1 1 5 5 ALA CA C 5 52.482 52.482 51.919 0.563 25520 589 1 16 . 1 1 5 5 ALA CB C 5 19.435 19.435 19.710 -0.275 25520 590 1 16 . 1 1 5 5 ALA H H 5 8.227 8.227 8.343 -0.116 25520 591 1 16 . 1 1 6 6 VAL N N 6 119.498 119.498 121.271 -1.773 25520 592 1 16 . 1 1 6 6 VAL HA H 6 3.999 3.999 4.324 -0.325 25520 593 1 16 . 1 1 6 6 VAL CA C 6 62.981 62.981 62.677 0.304 25520 594 1 16 . 1 1 6 6 VAL CB C 6 32.674 32.674 33.289 -0.615 25520 595 1 16 . 1 1 6 6 VAL H H 6 8.062 8.062 8.520 -0.458 25520 596 1 16 . 1 1 7 7 GLY N N 7 112.204 112.204 114.381 -2.177 25520 597 1 16 . 1 1 7 7 GLY CA C 7 45.167 45.167 44.836 0.331 25520 598 1 16 . 1 1 7 7 GLY H H 7 8.486 8.486 8.736 -0.250 25520 599 1 16 . 1 1 8 8 HIS N N 8 118.178 118.178 118.378 -0.200 25520 600 1 16 . 1 1 8 8 HIS HA H 8 4.636 4.636 4.712 -0.076 25520 601 1 16 . 1 1 8 8 HIS CA C 8 55.510 55.510 54.894 0.616 25520 602 1 16 . 1 1 8 8 HIS CB C 8 29.004 29.004 29.778 -0.774 25520 603 1 16 . 1 1 8 8 HIS H H 8 8.277 8.277 8.251 0.026 25520 604 1 16 . 1 1 9 9 LEU N N 9 121.616 121.616 123.523 -1.907 25520 605 1 16 . 1 1 9 9 LEU HA H 9 4.304 4.304 4.293 0.011 25520 606 1 16 . 1 1 9 9 LEU CA C 9 55.544 55.544 55.711 -0.167 25520 607 1 16 . 1 1 9 9 LEU CB C 9 42.220 42.220 40.938 1.282 25520 608 1 16 . 1 1 9 9 LEU H H 9 8.359 8.359 8.108 0.251 25520 609 1 17 . 1 1 2 2 ASN N N 2 118.479 118.479 116.312 2.167 25520 610 1 17 . 1 1 2 2 ASN HA H 2 4.638 4.638 5.004 -0.366 25520 611 1 17 . 1 1 2 2 ASN CA C 2 53.289 53.289 51.905 1.384 25520 612 1 17 . 1 1 2 2 ASN CB C 2 38.910 38.910 40.331 -1.421 25520 613 1 17 . 1 1 2 2 ASN H H 2 8.660 8.660 8.620 0.040 25520 614 1 17 . 1 1 3 3 HIS N N 3 119.562 119.562 117.507 2.055 25520 615 1 17 . 1 1 3 3 HIS HA H 3 4.608 4.608 4.686 -0.078 25520 616 1 17 . 1 1 3 3 HIS CA C 3 55.510 55.510 55.155 0.355 25520 617 1 17 . 1 1 3 3 HIS CB C 3 28.993 28.993 29.472 -0.479 25520 618 1 17 . 1 1 3 3 HIS H H 3 8.574 8.574 8.393 0.181 25520 619 1 17 . 1 1 4 4 TRP N N 4 122.216 122.216 122.968 -0.752 25520 620 1 17 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.282 0.385 25520 621 1 17 . 1 1 4 4 TRP CA C 4 57.294 57.294 59.392 -2.098 25520 622 1 17 . 1 1 4 4 TRP CB C 4 29.991 29.991 29.850 0.141 25520 623 1 17 . 1 1 4 4 TRP H H 4 8.151 8.151 7.929 0.222 25520 624 1 17 . 1 1 5 5 ALA N N 5 125.699 125.699 119.732 5.967 25520 625 1 17 . 1 1 5 5 ALA HA H 5 4.318 4.318 4.658 -0.340 25520 626 1 17 . 1 1 5 5 ALA CA C 5 52.482 52.482 51.608 0.874 25520 627 1 17 . 1 1 5 5 ALA CB C 5 19.435 19.435 18.959 0.475 25520 628 1 17 . 1 1 5 5 ALA H H 5 8.227 8.227 8.508 -0.281 25520 629 1 17 . 1 1 6 6 VAL N N 6 119.498 119.498 122.833 -3.335 25520 630 1 17 . 1 1 6 6 VAL HA H 6 3.999 3.999 4.261 -0.262 25520 631 1 17 . 1 1 6 6 VAL CA C 6 62.981 62.981 61.841 1.140 25520 632 1 17 . 1 1 6 6 VAL CB C 6 32.674 32.674 34.161 -1.487 25520 633 1 17 . 1 1 6 6 VAL H H 6 8.062 8.062 8.249 -0.187 25520 634 1 17 . 1 1 7 7 GLY N N 7 112.204 112.204 114.663 -2.459 25520 635 1 17 . 1 1 7 7 GLY CA C 7 45.167 45.167 44.883 0.284 25520 636 1 17 . 1 1 7 7 GLY H H 7 8.486 8.486 8.106 0.380 25520 637 1 17 . 1 1 8 8 HIS N N 8 118.178 118.178 119.860 -1.682 25520 638 1 17 . 1 1 8 8 HIS HA H 8 4.636 4.636 4.835 -0.199 25520 639 1 17 . 1 1 8 8 HIS CA C 8 55.510 55.510 55.343 0.167 25520 640 1 17 . 1 1 8 8 HIS CB C 8 29.004 29.004 30.197 -1.193 25520 641 1 17 . 1 1 8 8 HIS H H 8 8.277 8.277 8.336 -0.059 25520 642 1 17 . 1 1 9 9 LEU N N 9 121.616 121.616 120.970 0.646 25520 643 1 17 . 1 1 9 9 LEU HA H 9 4.304 4.304 4.588 -0.284 25520 644 1 17 . 1 1 9 9 LEU CA C 9 55.544 55.544 56.069 -0.525 25520 645 1 17 . 1 1 9 9 LEU CB C 9 42.220 42.220 42.953 -0.733 25520 646 1 17 . 1 1 9 9 LEU H H 9 8.359 8.359 8.113 0.246 25520 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 8 2.833 0.935 2.859 25520 2 1 1 "Average Difference" HA 9 0.271 0.043 0.284 25520 3 1 1 "Average Difference" C 0 0.000 0.000 0.000 25520 4 1 1 "Average Difference" CA 8 1.046 -0.223 1.093 25520 5 1 1 "Average Difference" CB 7 0.842 0.199 0.883 25520 6 1 1 "Average Difference" HN 8 0.323 -0.158 0.301 25520 7 1 2 "Average Difference" N 8 2.378 -0.317 2.519 25520 8 1 2 "Average Difference" HA 9 0.216 0.004 0.229 25520 9 1 2 "Average Difference" C 0 0.000 0.000 0.000 25520 10 1 2 "Average Difference" CA 8 1.003 -0.476 0.944 25520 11 1 2 "Average Difference" CB 7 0.976 0.099 1.048 25520 12 1 2 "Average Difference" HN 8 0.192 -0.065 0.193 25520 13 1 3 "Average Difference" N 8 2.668 0.382 2.823 25520 14 1 3 "Average Difference" HA 9 0.240 0.075 0.242 25520 15 1 3 "Average Difference" C 0 0.000 0.000 0.000 25520 16 1 3 "Average Difference" CA 8 0.804 -0.544 0.633 25520 17 1 3 "Average Difference" CB 7 0.988 0.732 0.716 25520 18 1 3 "Average Difference" HN 8 0.197 -0.080 0.192 25520 19 1 4 "Average Difference" N 8 2.299 -0.313 2.435 25520 20 1 4 "Average Difference" HA 9 0.247 0.070 0.251 25520 21 1 4 "Average Difference" C 0 0.000 0.000 0.000 25520 22 1 4 "Average Difference" CA 8 0.822 -0.253 0.836 25520 23 1 4 "Average Difference" CB 7 0.819 0.302 0.823 25520 24 1 4 "Average Difference" HN 8 0.288 -0.137 0.271 25520 25 1 5 "Average Difference" N 8 2.944 -0.716 3.053 25520 26 1 5 "Average Difference" HA 9 0.286 0.062 0.296 25520 27 1 5 "Average Difference" C 0 0.000 0.000 0.000 25520 28 1 5 "Average Difference" CA 8 0.813 -0.210 0.839 25520 29 1 5 "Average Difference" CB 7 0.879 0.113 0.942 25520 30 1 5 "Average Difference" HN 8 0.472 -0.274 0.410 25520 31 1 6 "Average Difference" N 8 1.945 -0.045 2.078 25520 32 1 6 "Average Difference" HA 9 0.223 0.044 0.232 25520 33 1 6 "Average Difference" C 0 0.000 0.000 0.000 25520 34 1 6 "Average Difference" CA 8 0.851 -0.335 0.836 25520 35 1 6 "Average Difference" CB 7 0.750 -0.033 0.809 25520 36 1 6 "Average Difference" HN 8 0.228 -0.103 0.217 25520 37 1 7 "Average Difference" N 8 2.140 -0.346 2.258 25520 38 1 7 "Average Difference" HA 9 0.282 0.118 0.272 25520 39 1 7 "Average Difference" C 0 0.000 0.000 0.000 25520 40 1 7 "Average Difference" CA 8 0.829 -0.355 0.800 25520 41 1 7 "Average Difference" CB 7 1.009 0.750 0.729 25520 42 1 7 "Average Difference" HN 8 0.290 -0.088 0.295 25520 43 1 8 "Average Difference" N 8 2.479 0.397 2.616 25520 44 1 8 "Average Difference" HA 9 0.195 0.014 0.206 25520 45 1 8 "Average Difference" C 0 0.000 0.000 0.000 25520 46 1 8 "Average Difference" CA 8 0.730 -0.407 0.648 25520 47 1 8 "Average Difference" CB 7 0.738 0.056 0.795 25520 48 1 8 "Average Difference" HN 8 0.253 -0.142 0.223 25520 49 1 9 "Average Difference" N 8 2.620 0.326 2.779 25520 50 1 9 "Average Difference" HA 9 0.190 0.011 0.201 25520 51 1 9 "Average Difference" C 0 0.000 0.000 0.000 25520 52 1 9 "Average Difference" CA 8 0.680 -0.081 0.722 25520 53 1 9 "Average Difference" CB 7 1.009 0.299 1.040 25520 54 1 9 "Average Difference" HN 8 0.380 -0.169 0.364 25520 55 1 10 "Average Difference" N 8 3.115 0.827 3.210 25520 56 1 10 "Average Difference" HA 9 0.217 0.074 0.217 25520 57 1 10 "Average Difference" C 0 0.000 0.000 0.000 25520 58 1 10 "Average Difference" CA 8 0.714 -0.184 0.738 25520 59 1 10 "Average Difference" CB 7 1.088 0.904 0.653 25520 60 1 10 "Average Difference" HN 8 0.299 -0.127 0.289 25520 61 1 11 "Average Difference" N 8 3.823 1.504 3.757 25520 62 1 11 "Average Difference" HA 9 0.212 0.010 0.225 25520 63 1 11 "Average Difference" C 0 0.000 0.000 0.000 25520 64 1 11 "Average Difference" CA 8 1.089 -0.392 1.086 25520 65 1 11 "Average Difference" CB 7 0.718 -0.001 0.776 25520 66 1 11 "Average Difference" HN 8 0.303 -0.107 0.303 25520 67 1 12 "Average Difference" N 8 2.743 -0.179 2.926 25520 68 1 12 "Average Difference" HA 9 0.226 0.037 0.237 25520 69 1 12 "Average Difference" C 0 0.000 0.000 0.000 25520 70 1 12 "Average Difference" CA 8 0.933 -0.309 0.941 25520 71 1 12 "Average Difference" CB 7 0.955 0.556 0.839 25520 72 1 12 "Average Difference" HN 8 0.424 -0.189 0.406 25520 73 1 13 "Average Difference" N 8 2.213 -0.459 2.314 25520 74 1 13 "Average Difference" HA 9 0.303 0.092 0.306 25520 75 1 13 "Average Difference" C 0 0.000 0.000 0.000 25520 76 1 13 "Average Difference" CA 8 0.568 -0.396 0.434 25520 77 1 13 "Average Difference" CB 7 0.736 0.362 0.692 25520 78 1 13 "Average Difference" HN 8 0.368 -0.069 0.387 25520 79 1 14 "Average Difference" N 8 2.798 0.442 2.954 25520 80 1 14 "Average Difference" HA 9 0.238 0.027 0.251 25520 81 1 14 "Average Difference" C 0 0.000 0.000 0.000 25520 82 1 14 "Average Difference" CA 8 0.860 -0.367 0.832 25520 83 1 14 "Average Difference" CB 7 0.746 0.545 0.549 25520 84 1 14 "Average Difference" HN 8 0.286 0.001 0.306 25520 85 1 15 "Average Difference" N 8 2.951 1.015 2.963 25520 86 1 15 "Average Difference" HA 9 0.235 0.008 0.249 25520 87 1 15 "Average Difference" C 0 0.000 0.000 0.000 25520 88 1 15 "Average Difference" CA 8 1.177 -0.516 1.131 25520 89 1 15 "Average Difference" CB 7 0.652 0.124 0.691 25520 90 1 15 "Average Difference" HN 8 0.286 -0.168 0.247 25520 91 1 16 "Average Difference" N 8 2.008 0.784 1.976 25520 92 1 16 "Average Difference" HA 9 0.223 0.062 0.227 25520 93 1 16 "Average Difference" C 0 0.000 0.000 0.000 25520 94 1 16 "Average Difference" CA 8 0.498 -0.247 0.462 25520 95 1 16 "Average Difference" CB 7 0.675 0.208 0.694 25520 96 1 16 "Average Difference" HN 8 0.245 0.028 0.261 25520 97 1 17 "Average Difference" N 8 2.861 -0.326 3.039 25520 98 1 17 "Average Difference" HA 9 0.275 0.080 0.279 25520 99 1 17 "Average Difference" C 0 0.000 0.000 0.000 25520 100 1 17 "Average Difference" CA 8 1.054 -0.198 1.107 25520 101 1 17 "Average Difference" CB 7 0.976 0.671 0.766 25520 102 1 17 "Average Difference" HN 8 0.225 -0.068 0.230 25520 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 25520 _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 ASN N N 2 118.479 118.479 118.697 -0.218 25520 2 1 . 1 1 2 2 ASN HA H 2 4.638 4.638 4.751 -0.113 25520 3 1 . 1 1 2 2 ASN CA C 2 53.289 53.289 52.933 0.356 25520 4 1 . 1 1 2 2 ASN CB C 2 38.910 38.910 39.368 -0.458 25520 5 1 . 1 1 2 2 ASN H H 2 8.660 8.660 8.452 0.208 25520 6 1 . 1 1 3 3 HIS N N 3 119.562 119.562 119.463 0.099 25520 7 1 . 1 1 3 3 HIS HA H 3 4.608 4.608 4.704 -0.096 25520 8 1 . 1 1 3 3 HIS CA C 3 55.510 55.510 55.104 0.407 25520 9 1 . 1 1 3 3 HIS CB C 3 28.993 28.993 29.043 -0.050 25520 10 1 . 1 1 3 3 HIS H H 3 8.574 8.574 8.387 0.187 25520 11 1 . 1 1 4 4 TRP N N 4 122.216 122.216 122.968 -0.752 25520 12 1 . 1 1 4 4 TRP HA H 4 4.667 4.667 4.403 0.264 25520 13 1 . 1 1 4 4 TRP CA C 4 57.294 57.294 58.548 -1.254 25520 14 1 . 1 1 4 4 TRP CB C 4 29.991 29.991 29.897 0.094 25520 15 1 . 1 1 4 4 TRP H H 4 8.151 8.151 7.895 0.256 25520 16 1 . 1 1 5 5 ALA N N 5 125.699 125.699 120.700 4.999 25520 17 1 . 1 1 5 5 ALA HA H 5 4.318 4.318 4.677 -0.359 25520 18 1 . 1 1 5 5 ALA CA C 5 52.482 52.482 51.641 0.841 25520 19 1 . 1 1 5 5 ALA CB C 5 19.435 19.435 19.173 0.262 25520 20 1 . 1 1 5 5 ALA H H 5 8.227 8.227 8.271 -0.044 25520 21 1 . 1 1 6 6 VAL N N 6 119.498 119.498 121.744 -2.246 25520 22 1 . 1 1 6 6 VAL HA H 6 3.999 3.999 4.208 -0.209 25520 23 1 . 1 1 6 6 VAL CA C 6 62.981 62.981 62.006 0.975 25520 24 1 . 1 1 6 6 VAL CB C 6 32.674 32.674 33.803 -1.129 25520 25 1 . 1 1 6 6 VAL H H 6 8.062 8.062 8.225 -0.163 25520 26 1 . 1 1 7 7 GLY N N 7 112.204 112.204 114.936 -2.732 25520 27 1 . 1 1 7 7 GLY CA C 7 45.167 45.167 45.004 0.163 25520 28 1 . 1 1 7 7 GLY H H 7 8.486 8.486 8.466 0.020 25520 29 1 . 1 1 8 8 HIS N N 8 118.178 118.178 119.069 -0.891 25520 30 1 . 1 1 8 8 HIS HA H 8 4.636 4.636 4.740 -0.104 25520 31 1 . 1 1 8 8 HIS CA C 8 55.510 55.510 55.351 0.159 25520 32 1 . 1 1 8 8 HIS CB C 8 29.004 29.004 29.799 -0.795 25520 33 1 . 1 1 8 8 HIS H H 8 8.277 8.277 8.322 -0.045 25520 34 1 . 1 1 9 9 LEU N N 9 121.616 121.616 121.715 -0.099 25520 35 1 . 1 1 9 9 LEU HA H 9 4.304 4.304 4.552 -0.248 25520 36 1 . 1 1 9 9 LEU CA C 9 55.544 55.544 54.606 0.938 25520 37 1 . 1 1 9 9 LEU CB C 9 42.220 42.220 42.567 -0.347 25520 38 1 . 1 1 9 9 LEU H H 9 8.359 8.359 7.877 0.482 25520 stop_ save_