REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3i90_1_B DATA FIRST_RESID 10 DATA SEQUENCE VFAAESIIKR RIRKGRIEYL VKWKGWAIKY STWEPEENIL DSRLIAAFEQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 175.729 176.094 -0.608 0.000 1.182 10 V CA 0.000 62.126 62.300 -0.290 0.000 1.235 10 V CB 0.000 31.719 31.823 -0.173 0.000 1.184 11 F N 2.799 122.774 119.950 0.041 0.000 2.675 11 F HA 0.880 5.412 4.527 0.008 0.000 0.324 11 F C 0.591 176.518 175.800 0.212 0.000 1.106 11 F CA -1.006 57.013 58.000 0.031 0.000 0.970 11 F CB 2.027 40.889 39.000 -0.231 0.000 1.385 11 F HN 0.842 nan 8.300 nan 0.000 0.489 12 A N 1.061 124.120 122.820 0.398 0.000 2.404 12 A HA 0.684 5.011 4.320 0.011 0.000 0.273 12 A C -0.400 177.427 177.584 0.404 0.000 1.144 12 A CA -0.061 52.172 52.037 0.327 0.000 0.806 12 A CB -0.530 18.607 19.000 0.230 0.000 1.080 12 A HN 0.887 nan 8.150 nan 0.000 0.509 13 A N 1.895 124.844 122.820 0.215 0.000 2.337 13 A HA 0.586 4.913 4.320 0.011 0.000 0.329 13 A C 0.732 178.290 177.584 -0.042 0.000 1.146 13 A CA -0.105 51.924 52.037 -0.015 0.000 0.800 13 A CB 0.825 19.624 19.000 -0.335 0.000 1.220 13 A HN 0.967 nan 8.150 nan 0.000 0.472 14 E N 1.418 121.574 120.200 -0.073 0.000 2.075 14 E HA 0.080 4.437 4.350 0.011 0.000 0.190 14 E C 0.579 177.129 176.600 -0.084 0.000 0.969 14 E CA 1.229 57.607 56.400 -0.036 0.000 0.815 14 E CB 0.129 29.831 29.700 0.002 0.000 0.776 14 E HN 0.826 nan 8.360 nan 0.000 0.457 15 S N -0.989 114.619 115.700 -0.153 0.000 2.611 15 S HA 0.418 4.894 4.470 0.011 0.000 0.268 15 S C -0.837 173.619 174.600 -0.239 0.000 1.156 15 S CA -1.014 57.098 58.200 -0.147 0.000 0.817 15 S CB 0.819 63.979 63.200 -0.067 0.000 1.122 15 S HN 0.146 nan 8.310 nan 0.000 0.466 16 I N 1.808 122.247 120.570 -0.218 0.000 2.353 16 I HA 0.370 4.547 4.170 0.011 0.000 0.293 16 I C 0.602 176.588 176.117 -0.218 0.000 0.992 16 I CA -0.715 60.385 61.300 -0.333 0.000 1.268 16 I CB 1.121 38.804 38.000 -0.527 0.000 1.387 16 I HN 0.682 nan 8.210 nan 0.000 0.478 17 I N 4.297 124.707 120.570 -0.267 0.000 2.810 17 I HA 0.109 4.286 4.170 0.011 0.000 0.262 17 I C 0.681 176.786 176.117 -0.021 0.000 1.131 17 I CA 0.738 61.966 61.300 -0.120 0.000 1.453 17 I CB -0.007 37.878 38.000 -0.191 0.000 1.161 17 I HN 0.473 nan 8.210 nan 0.000 0.444 18 K N 0.518 120.798 120.400 -0.200 0.000 2.548 18 K HA 0.492 4.819 4.320 0.011 0.000 0.282 18 K C -1.169 175.389 176.600 -0.071 0.000 1.006 18 K CA -0.657 55.629 56.287 -0.003 0.000 0.892 18 K CB 2.861 35.458 32.500 0.161 0.000 1.499 18 K HN -0.113 nan 8.250 nan 0.000 0.433 19 R N 1.312 121.908 120.500 0.160 0.000 2.740 19 R HA 0.528 4.874 4.340 0.011 0.000 0.282 19 R C -0.794 175.591 176.300 0.141 0.000 0.969 19 R CA -0.559 55.590 56.100 0.082 0.000 0.918 19 R CB 1.808 32.189 30.300 0.135 0.000 1.175 19 R HN 0.796 nan 8.270 nan 0.000 0.464 20 R N 2.748 123.228 120.500 -0.033 0.000 2.808 20 R HA 0.452 4.799 4.340 0.011 0.000 0.272 20 R C -1.030 175.147 176.300 -0.205 0.000 0.995 20 R CA -0.948 55.045 56.100 -0.178 0.000 0.917 20 R CB 1.085 31.090 30.300 -0.492 0.000 1.217 20 R HN 0.278 nan 8.270 nan 0.000 0.471 21 I N 1.230 121.698 120.570 -0.170 0.000 2.315 21 I HA 0.485 4.661 4.170 0.011 0.000 0.291 21 I C 0.256 176.269 176.117 -0.174 0.000 1.006 21 I CA -0.291 60.922 61.300 -0.145 0.000 1.265 21 I CB 0.511 38.455 38.000 -0.093 0.000 1.387 21 I HN 0.923 nan 8.210 nan 0.000 0.475 22 R N 3.807 124.205 120.500 -0.170 0.000 2.574 22 R HA 0.748 5.095 4.340 0.011 0.000 0.288 22 R C 0.542 176.774 176.300 -0.113 0.000 1.004 22 R CA -0.067 55.932 56.100 -0.168 0.000 0.895 22 R CB 0.677 30.834 30.300 -0.238 0.000 1.191 22 R HN 0.961 nan 8.270 nan 0.000 0.444 23 K N 0.089 120.435 120.400 -0.091 0.000 2.020 23 K HA -0.166 4.160 4.320 0.011 0.000 0.142 23 K C 1.682 178.248 176.600 -0.057 0.000 1.458 23 K CA 2.622 58.871 56.287 -0.064 0.000 0.544 23 K CB -1.776 30.692 32.500 -0.054 0.000 0.566 23 K HN 2.384 nan 8.250 nan 0.000 0.927 24 G N 1.223 109.997 108.800 -0.044 0.000 3.210 24 G HA2 0.377 4.343 3.960 0.011 0.000 0.220 24 G HA3 0.377 4.343 3.960 0.011 0.000 0.220 24 G C 0.633 175.509 174.900 -0.040 0.000 1.200 24 G CA 0.943 46.021 45.100 -0.037 0.000 0.834 24 G HN 0.628 nan 8.290 nan 0.000 0.524 25 R N -1.087 119.379 120.500 -0.057 0.000 2.837 25 R HA 0.528 4.875 4.340 0.011 0.000 0.271 25 R C -1.048 175.193 176.300 -0.097 0.000 0.993 25 R CA -0.942 55.121 56.100 -0.061 0.000 0.931 25 R CB 1.851 32.123 30.300 -0.048 0.000 1.206 25 R HN 0.028 nan 8.270 nan 0.000 0.474 26 I N 1.521 122.025 120.570 -0.109 0.000 2.365 26 I HA 0.202 4.379 4.170 0.011 0.000 0.291 26 I C -0.030 175.926 176.117 -0.269 0.000 1.004 26 I CA 0.190 61.364 61.300 -0.209 0.000 1.311 26 I CB 1.120 38.999 38.000 -0.202 0.000 1.401 26 I HN 0.361 nan 8.210 nan 0.000 0.491 27 E N 5.005 125.010 120.200 -0.325 0.000 2.288 27 E HA 0.502 4.859 4.350 0.011 0.000 0.268 27 E C -1.706 174.759 176.600 -0.225 0.000 0.885 27 E CA -0.827 55.469 56.400 -0.173 0.000 0.767 27 E CB 2.448 32.138 29.700 -0.017 0.000 1.220 27 E HN 0.322 nan 8.360 nan 0.000 0.427 28 Y N 0.874 121.266 120.300 0.154 0.000 2.409 28 Y HA 0.315 4.874 4.550 0.015 0.000 0.343 28 Y C -0.464 175.347 175.900 -0.149 0.000 0.973 28 Y CA -1.019 57.061 58.100 -0.034 0.000 1.064 28 Y CB 1.234 39.562 38.460 -0.220 0.000 1.207 28 Y HN 0.353 nan 8.280 nan 0.000 0.452 29 L N 4.429 125.426 121.223 -0.377 0.000 2.325 29 L HA 0.461 4.808 4.340 0.011 0.000 0.284 29 L C -0.930 175.595 176.870 -0.575 0.000 1.089 29 L CA -0.222 54.088 54.840 -0.883 0.000 0.836 29 L CB 0.088 41.257 42.059 -1.482 0.000 1.184 29 L HN 0.434 nan 8.230 nan 0.000 0.444 30 V N 5.409 124.980 119.914 -0.572 0.000 2.364 30 V HA 0.302 4.429 4.120 0.011 0.000 0.272 30 V C 0.152 175.756 176.094 -0.817 0.000 1.036 30 V CA -0.851 60.995 62.300 -0.756 0.000 0.880 30 V CB 1.125 32.275 31.823 -1.122 0.000 0.991 30 V HN 0.690 nan 8.190 nan 0.000 0.460 31 K N 5.812 125.864 120.400 -0.581 0.000 2.292 31 K HA 0.181 4.508 4.320 0.011 0.000 0.290 31 K C -0.968 175.404 176.600 -0.380 0.000 1.083 31 K CA -0.179 55.896 56.287 -0.353 0.000 0.918 31 K CB -0.030 32.359 32.500 -0.185 0.000 1.089 31 K HN 0.509 nan 8.250 nan 0.000 0.473 32 W N 4.374 125.620 121.300 -0.091 0.000 2.287 32 W HA 0.266 4.933 4.660 0.010 0.000 0.313 32 W C 0.705 177.271 176.519 0.079 0.000 1.267 32 W CA -0.607 56.685 57.345 -0.088 0.000 1.201 32 W CB 0.595 29.832 29.460 -0.371 0.000 1.196 32 W HN 0.405 nan 8.180 nan 0.000 0.536 33 K N 1.572 122.161 120.400 0.315 0.000 2.355 33 K HA 0.268 4.595 4.320 0.011 0.000 0.270 33 K C 0.789 177.644 176.600 0.424 0.000 1.003 33 K CA -0.088 56.371 56.287 0.285 0.000 0.957 33 K CB 0.475 33.090 32.500 0.191 0.000 0.939 33 K HN 0.717 nan 8.250 nan 0.000 0.482 34 G N 3.746 112.735 108.800 0.315 0.000 3.515 34 G HA2 0.154 4.120 3.960 0.011 0.000 0.288 34 G HA3 0.154 4.120 3.960 0.011 0.000 0.288 34 G C -1.249 173.791 174.900 0.235 0.000 1.012 34 G CA -0.583 44.650 45.100 0.222 0.000 1.689 34 G HN 0.431 nan 8.290 nan 0.000 0.572 35 W N 0.909 122.275 121.300 0.110 0.000 2.449 35 W HA 0.627 5.289 4.660 0.003 0.000 0.331 35 W C 0.647 177.276 176.519 0.184 0.000 1.119 35 W CA -1.015 56.409 57.345 0.132 0.000 1.240 35 W CB 1.233 30.781 29.460 0.147 0.000 1.251 35 W HN 0.519 nan 8.180 nan 0.000 0.576 36 A N 2.039 125.121 122.820 0.437 0.000 2.561 36 A HA 0.293 4.619 4.320 0.011 0.000 0.234 36 A C 1.603 179.352 177.584 0.275 0.000 1.055 36 A CA 0.602 52.815 52.037 0.293 0.000 0.756 36 A CB -0.261 18.875 19.000 0.227 0.000 0.986 36 A HN 1.328 nan 8.150 nan 0.000 0.505 37 I N 2.643 123.295 120.570 0.137 0.000 2.300 37 I HA -0.290 3.887 4.170 0.011 0.000 0.252 37 I C 2.195 178.335 176.117 0.038 0.000 1.119 37 I CA 2.879 64.222 61.300 0.072 0.000 1.384 37 I CB -1.821 36.191 38.000 0.019 0.000 1.062 37 I HN 1.049 nan 8.210 nan 0.000 0.426 38 K N -0.616 119.776 120.400 -0.013 0.000 2.211 38 K HA -0.236 4.091 4.320 0.011 0.000 0.204 38 K C 1.797 178.317 176.600 -0.132 0.000 1.047 38 K CA 2.200 58.411 56.287 -0.127 0.000 0.935 38 K CB -0.774 31.579 32.500 -0.244 0.000 0.728 38 K HN 0.625 nan 8.250 nan 0.000 0.452 39 Y N 2.130 122.510 120.300 0.133 0.000 2.529 39 Y HA 0.196 4.751 4.550 0.008 0.000 0.290 39 Y C 0.443 176.394 175.900 0.086 0.000 1.177 39 Y CA -0.374 57.808 58.100 0.137 0.000 1.305 39 Y CB 0.059 38.711 38.460 0.320 0.000 1.047 39 Y HN -0.070 nan 8.280 nan 0.000 0.522 40 S N 1.012 116.799 115.700 0.146 0.000 2.558 40 S HA 0.135 4.611 4.470 0.011 0.000 0.293 40 S C 0.603 175.172 174.600 -0.052 0.000 1.292 40 S CA 0.203 58.399 58.200 -0.007 0.000 1.063 40 S CB 0.174 63.269 63.200 -0.175 0.000 0.831 40 S HN 0.423 nan 8.310 nan 0.000 0.499 41 T N 0.140 114.677 114.554 -0.028 0.000 2.893 41 T HA 0.513 4.870 4.350 0.011 0.000 0.291 41 T C -0.845 173.773 174.700 -0.136 0.000 1.028 41 T CA -0.913 61.187 62.100 -0.000 0.000 0.995 41 T CB 0.577 69.575 68.868 0.216 0.000 1.051 41 T HN 0.589 nan 8.240 nan 0.000 0.470 42 W N 1.827 123.145 121.300 0.029 0.000 2.356 42 W HA 0.436 5.107 4.660 0.018 0.000 0.311 42 W C 0.509 177.045 176.519 0.027 0.000 1.328 42 W CA -0.282 57.064 57.345 0.001 0.000 1.251 42 W CB 0.535 29.986 29.460 -0.015 0.000 1.280 42 W HN 0.485 nan 8.180 nan 0.000 0.524 43 E N 5.094 125.454 120.200 0.265 0.000 2.248 43 E HA 0.312 4.669 4.350 0.011 0.000 0.267 43 E C -2.344 174.360 176.600 0.173 0.000 0.877 43 E CA -2.249 54.270 56.400 0.199 0.000 0.759 43 E CB 1.588 31.393 29.700 0.176 0.000 1.182 43 E HN 0.060 nan 8.360 nan 0.000 0.418 44 P HA -0.024 nan 4.420 nan 0.000 0.269 44 P C 0.671 178.052 177.300 0.136 0.000 1.209 44 P CA 0.134 63.289 63.100 0.091 0.000 0.776 44 P CB 1.179 32.919 31.700 0.067 0.000 0.876 45 E N 2.439 122.716 120.200 0.127 0.000 2.160 45 E HA -0.229 4.128 4.350 0.011 0.000 0.195 45 E C 1.362 178.066 176.600 0.173 0.000 0.991 45 E CA 1.214 57.763 56.400 0.248 0.000 0.810 45 E CB 0.035 29.850 29.700 0.190 0.000 0.742 45 E HN 0.503 nan 8.360 nan 0.000 0.466 46 E N 0.397 120.664 120.200 0.111 0.000 2.333 46 E HA -0.183 4.174 4.350 0.011 0.000 0.198 46 E C 1.015 177.666 176.600 0.087 0.000 1.007 46 E CA 0.784 57.235 56.400 0.085 0.000 0.845 46 E CB -0.363 29.374 29.700 0.063 0.000 0.766 46 E HN 0.212 nan 8.360 nan 0.000 0.507 47 N N 0.697 119.462 118.700 0.108 0.000 2.467 47 N HA 0.044 4.791 4.740 0.011 0.000 0.184 47 N C 0.068 175.637 175.510 0.099 0.000 1.106 47 N CA 0.263 53.383 53.050 0.117 0.000 0.892 47 N CB 0.166 38.743 38.487 0.150 0.000 0.969 47 N HN 0.188 nan 8.380 nan 0.000 0.454 48 I N 2.041 122.653 120.570 0.070 0.000 2.293 48 I HA 0.052 4.229 4.170 0.011 0.000 0.299 48 I C 1.354 177.474 176.117 0.005 0.000 1.153 48 I CA 0.042 61.342 61.300 -0.000 0.000 1.302 48 I CB -0.350 37.595 38.000 -0.091 0.000 1.460 48 I HN 0.011 nan 8.210 nan 0.000 0.552 49 L N 2.939 124.174 121.223 0.021 0.000 2.209 49 L HA 0.064 4.411 4.340 0.011 0.000 0.207 49 L C 0.981 177.854 176.870 0.005 0.000 1.094 49 L CA 0.825 55.679 54.840 0.022 0.000 0.790 49 L CB -0.051 42.030 42.059 0.036 0.000 0.932 49 L HN 0.499 nan 8.230 nan 0.000 0.447 50 D N -0.010 120.386 120.400 -0.007 0.000 2.329 50 D HA 0.053 4.699 4.640 0.011 0.000 0.232 50 D C 1.020 177.300 176.300 -0.034 0.000 1.088 50 D CA 0.013 54.005 54.000 -0.013 0.000 0.835 50 D CB 1.731 42.526 40.800 -0.008 0.000 1.078 50 D HN 0.011 nan 8.370 nan 0.000 0.495 51 S N 3.853 119.538 115.700 -0.025 0.000 2.515 51 S HA -0.084 4.392 4.470 0.011 0.000 0.231 51 S C 1.581 176.159 174.600 -0.036 0.000 0.987 51 S CA 0.283 58.464 58.200 -0.032 0.000 0.936 51 S CB -0.025 63.167 63.200 -0.014 0.000 0.766 51 S HN 0.488 nan 8.310 nan 0.000 0.528 52 R N 0.561 121.043 120.500 -0.030 0.000 2.152 52 R HA 0.123 4.470 4.340 0.011 0.000 0.232 52 R C 2.023 178.297 176.300 -0.042 0.000 1.117 52 R CA 1.280 57.364 56.100 -0.028 0.000 0.981 52 R CB -0.634 29.654 30.300 -0.019 0.000 0.870 52 R HN 0.431 nan 8.270 nan 0.000 0.451 53 L N 0.028 121.207 121.223 -0.073 0.000 2.017 53 L HA -0.214 4.132 4.340 0.011 0.000 0.208 53 L C 2.203 179.003 176.870 -0.117 0.000 1.073 53 L CA 1.361 56.132 54.840 -0.115 0.000 0.745 53 L CB -0.305 41.643 42.059 -0.184 0.000 0.894 53 L HN 0.135 nan 8.230 nan 0.000 0.432 54 I N -0.542 119.943 120.570 -0.142 0.000 2.252 54 I HA -0.243 3.934 4.170 0.011 0.000 0.245 54 I C 2.701 178.829 176.117 0.017 0.000 1.102 54 I CA 1.206 62.442 61.300 -0.106 0.000 1.385 54 I CB -0.379 37.535 38.000 -0.143 0.000 1.064 54 I HN 0.169 nan 8.210 nan 0.000 0.414 55 A N 0.512 123.329 122.820 -0.006 0.000 1.873 55 A HA -0.276 4.050 4.320 0.011 0.000 0.218 55 A C 2.496 180.083 177.584 0.005 0.000 1.193 55 A CA 2.294 54.332 52.037 0.002 0.000 0.629 55 A CB -1.186 17.810 19.000 -0.007 0.000 0.826 55 A HN 0.441 nan 8.150 nan 0.000 0.447 56 A N -1.530 121.296 122.820 0.010 0.000 1.930 56 A HA 0.008 4.335 4.320 0.011 0.000 0.217 56 A C 2.053 179.656 177.584 0.032 0.000 1.175 56 A CA 1.608 53.651 52.037 0.011 0.000 0.627 56 A CB -0.697 18.309 19.000 0.009 0.000 0.815 56 A HN 0.734 nan 8.150 nan 0.000 0.443 57 F N 1.249 121.155 119.950 -0.073 0.000 2.102 57 F HA -0.151 4.379 4.527 0.005 0.000 0.298 57 F C 1.976 177.763 175.800 -0.020 0.000 1.105 57 F CA 2.169 60.135 58.000 -0.056 0.000 1.239 57 F CB -0.368 38.577 39.000 -0.092 0.000 0.991 57 F HN 0.351 nan 8.300 nan 0.000 0.474 58 E N 0.629 120.722 120.200 -0.179 0.000 2.515 58 E HA 0.102 4.459 4.350 0.011 0.000 0.201 58 E C 0.885 177.378 176.600 -0.178 0.000 1.071 58 E CA 0.518 56.780 56.400 -0.230 0.000 0.880 58 E CB -0.335 29.338 29.700 -0.044 0.000 0.828 58 E HN 0.579 nan 8.360 nan 0.000 0.540 59 Q N 0.000 119.715 119.800 -0.141 0.000 0.000 59 Q HA 0.000 4.347 4.340 0.011 0.000 0.000 59 Q CA 0.000 55.731 55.803 -0.121 0.000 0.000 59 Q CB 0.000 28.652 28.738 -0.143 0.000 0.000 59 Q HN 0.000 nan 8.270 nan 0.000 0.000