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 1jpx_1_G DATA FIRST_RESID 6 DATA SEQUENCE GIVQQQQQLL DVVKRQQELL RLTVWGTKXX XXXXXXXXXX XXQEWERKVD DATA SEQUENCE FLEENITALL EEAQIQQEKN 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.000 6 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 6 G C 0.000 174.900 174.900 0.000 0.000 0.000 6 G CA 0.000 45.100 45.100 0.000 0.000 0.000 7 I N 1.948 122.518 120.570 0.000 0.000 2.454 7 I HA -0.120 4.050 4.170 0.000 0.000 0.254 7 I C 2.584 178.702 176.117 0.000 0.000 1.156 7 I CA 0.900 62.200 61.300 0.000 0.000 1.433 7 I CB -0.122 37.878 38.000 0.000 0.000 1.082 7 I HN 0.115 nan 8.210 nan 0.000 0.432 8 V N 0.306 120.221 119.914 0.000 0.000 2.667 8 V HA -0.239 3.881 4.120 0.000 0.000 0.252 8 V C 2.356 178.450 176.094 -0.000 0.000 1.065 8 V CA 1.546 63.846 62.300 0.000 0.000 1.083 8 V CB -0.598 31.224 31.823 -0.000 0.000 0.692 8 V HN 0.409 nan 8.190 nan 0.000 0.468 9 Q N 0.921 120.721 119.800 -0.000 0.000 1.990 9 Q HA -0.240 4.100 4.340 0.000 0.000 0.200 9 Q C 2.278 178.278 176.000 0.000 0.000 0.980 9 Q CA 2.240 58.043 55.803 -0.000 0.000 0.832 9 Q CB -0.496 28.242 28.738 -0.000 0.000 0.897 9 Q HN 0.597 nan 8.270 nan 0.000 0.427 10 Q N -0.226 119.575 119.800 0.000 0.000 2.152 10 Q HA -0.254 4.086 4.340 0.000 0.000 0.206 10 Q C 2.008 178.009 176.000 0.001 0.000 0.985 10 Q CA 2.066 57.869 55.803 0.001 0.000 0.863 10 Q CB -0.290 28.449 28.738 0.001 0.000 0.904 10 Q HN 0.449 nan 8.270 nan 0.000 0.422 11 Q N -0.182 119.618 119.800 0.001 0.000 2.061 11 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 11 Q C 1.903 177.903 176.000 0.000 0.000 0.984 11 Q CA 2.192 57.995 55.803 0.001 0.000 0.846 11 Q CB -0.279 28.459 28.738 0.000 0.000 0.902 11 Q HN 0.496 nan 8.270 nan 0.000 0.421 12 Q N -0.645 119.155 119.800 0.000 0.000 2.230 12 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 12 Q C 1.810 177.810 176.000 -0.000 0.000 0.963 12 Q CA 1.404 57.207 55.803 -0.000 0.000 0.866 12 Q CB 0.097 28.835 28.738 -0.001 0.000 0.931 12 Q HN 0.469 nan 8.270 nan 0.000 0.452 13 Q N -0.190 119.610 119.800 -0.000 0.000 2.046 13 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 13 Q C 2.139 178.140 176.000 0.001 0.000 0.975 13 Q CA 1.427 57.230 55.803 0.000 0.000 0.836 13 Q CB -0.201 28.538 28.738 0.000 0.000 0.896 13 Q HN 0.413 nan 8.270 nan 0.000 0.428 14 L N 0.526 121.749 121.223 0.001 0.000 2.131 14 L HA -0.182 4.158 4.340 0.000 0.000 0.210 14 L C 2.322 179.193 176.870 0.002 0.000 1.092 14 L CA 0.433 55.275 54.840 0.002 0.000 0.759 14 L CB -0.397 41.663 42.059 0.002 0.000 0.903 14 L HN 0.198 nan 8.230 nan 0.000 0.435 15 L N -0.708 120.515 121.223 0.001 0.000 2.291 15 L HA -0.092 4.248 4.340 0.000 0.000 0.214 15 L C 1.663 178.533 176.870 0.000 0.000 1.120 15 L CA 1.677 56.518 54.840 0.001 0.000 0.799 15 L CB -0.486 41.573 42.059 0.000 0.000 0.925 15 L HN 0.111 nan 8.230 nan 0.000 0.446 16 D N -1.462 118.938 120.400 -0.000 0.000 2.262 16 D HA -0.006 4.634 4.640 0.000 0.000 0.212 16 D C 2.286 178.586 176.300 -0.001 0.000 0.964 16 D CA 1.023 55.022 54.000 -0.001 0.000 0.875 16 D CB 0.232 41.031 40.800 -0.002 0.000 0.996 16 D HN 0.169 nan 8.370 nan 0.000 0.497 17 V N 0.590 120.504 119.914 0.001 0.000 2.295 17 V HA -0.186 3.934 4.120 0.000 0.000 0.246 17 V C 2.510 178.605 176.094 0.003 0.000 1.049 17 V CA 1.109 63.410 62.300 0.002 0.000 1.024 17 V CB -0.439 31.386 31.823 0.003 0.000 0.648 17 V HN 0.066 nan 8.190 nan 0.000 0.447 18 V N -0.517 119.399 119.914 0.003 0.000 2.809 18 V HA -0.179 3.941 4.120 0.000 0.000 0.256 18 V C 2.384 178.479 176.094 0.003 0.000 1.080 18 V CA 1.792 64.094 62.300 0.004 0.000 1.102 18 V CB -0.516 31.309 31.823 0.004 0.000 0.705 18 V HN 0.470 nan 8.190 nan 0.000 0.475 19 K N 0.091 120.491 120.400 0.001 0.000 2.031 19 K HA -0.043 4.277 4.320 0.000 0.000 0.205 19 K C 2.351 178.950 176.600 -0.002 0.000 1.049 19 K CA 1.009 57.296 56.287 -0.001 0.000 0.939 19 K CB -0.104 32.395 32.500 -0.003 0.000 0.717 19 K HN 0.172 nan 8.250 nan 0.000 0.438 20 R N 0.549 121.048 120.500 -0.002 0.000 2.075 20 R HA -0.057 4.283 4.340 0.000 0.000 0.232 20 R C 2.228 178.528 176.300 0.000 0.000 1.126 20 R CA 1.400 57.498 56.100 -0.003 0.000 0.963 20 R CB -0.523 29.775 30.300 -0.003 0.000 0.858 20 R HN 0.450 nan 8.270 nan 0.000 0.435 21 Q N 0.409 120.211 119.800 0.004 0.000 2.226 21 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 21 Q C 2.038 178.045 176.000 0.011 0.000 0.975 21 Q CA 1.204 57.013 55.803 0.009 0.000 0.866 21 Q CB -0.063 28.682 28.738 0.011 0.000 0.915 21 Q HN 0.154 nan 8.270 nan 0.000 0.440 22 Q N 1.398 121.202 119.800 0.007 0.000 2.119 22 Q HA -0.174 4.166 4.340 0.000 0.000 0.201 22 Q C 1.298 177.301 176.000 0.006 0.000 0.972 22 Q CA 1.694 57.501 55.803 0.007 0.000 0.847 22 Q CB 0.100 28.839 28.738 0.002 0.000 0.903 22 Q HN 0.442 nan 8.270 nan 0.000 0.433 23 E N -0.550 119.649 120.200 -0.001 0.000 2.150 23 E HA -0.142 4.208 4.350 0.000 0.000 0.193 23 E C 1.749 178.347 176.600 -0.003 0.000 0.985 23 E CA 0.827 57.221 56.400 -0.009 0.000 0.814 23 E CB -0.136 29.552 29.700 -0.020 0.000 0.752 23 E HN 0.214 nan 8.360 nan 0.000 0.466 24 L N 0.771 121.998 121.223 0.006 0.000 2.156 24 L HA -0.072 4.268 4.340 0.000 0.000 0.208 24 L C 1.911 178.804 176.870 0.039 0.000 1.095 24 L CA 1.326 56.176 54.840 0.017 0.000 0.770 24 L CB -0.098 41.971 42.059 0.016 0.000 0.914 24 L HN 0.135 nan 8.230 nan 0.000 0.439 25 L N -1.288 119.959 121.223 0.040 0.000 2.095 25 L HA -0.097 4.243 4.340 0.000 0.000 0.204 25 L C 2.633 179.548 176.870 0.076 0.000 1.080 25 L CA 0.713 55.588 54.840 0.058 0.000 0.759 25 L CB -0.306 41.778 42.059 0.042 0.000 0.914 25 L HN 0.170 nan 8.230 nan 0.000 0.439 26 R N -0.239 120.295 120.500 0.056 0.000 2.200 26 R HA -0.147 4.193 4.340 0.000 0.000 0.234 26 R C 2.097 178.479 176.300 0.136 0.000 1.127 26 R CA 1.063 57.208 56.100 0.074 0.000 0.989 26 R CB -0.221 30.100 30.300 0.035 0.000 0.869 26 R HN 0.395 nan 8.270 nan 0.000 0.459 27 L N -0.359 120.926 121.223 0.103 0.000 2.127 27 L HA -0.086 4.254 4.340 0.000 0.000 0.203 27 L C 2.587 179.598 176.870 0.235 0.000 1.080 27 L CA 1.455 56.373 54.840 0.129 0.000 0.768 27 L CB -0.405 41.672 42.059 0.030 0.000 0.924 27 L HN 0.257 nan 8.230 nan 0.000 0.444 28 T N -3.841 110.819 114.554 0.176 0.000 3.055 28 T HA -0.025 4.325 4.350 0.000 0.000 0.265 28 T C 1.599 176.439 174.700 0.233 0.000 1.111 28 T CA 0.574 62.783 62.100 0.182 0.000 1.118 28 T CB -0.109 68.838 68.868 0.131 0.000 0.909 28 T HN 0.057 nan 8.240 nan 0.000 0.501 29 V N -0.668 119.399 119.914 0.254 0.000 2.649 29 V HA 0.121 4.241 4.120 0.000 0.000 0.248 29 V C 2.073 178.365 176.094 0.329 0.000 1.054 29 V CA 0.742 63.230 62.300 0.314 0.000 1.073 29 V CB -0.602 31.321 31.823 0.167 0.000 0.699 29 V HN 0.682 nan 8.190 nan 0.000 0.463 30 W N 1.486 122.852 121.300 0.111 0.000 2.381 30 W HA -0.012 4.648 4.660 -0.000 0.000 0.301 30 W C 2.260 178.829 176.519 0.083 0.000 1.205 30 W CA 1.741 59.136 57.345 0.084 0.000 1.285 30 W CB -0.422 29.067 29.460 0.048 0.000 1.133 30 W HN 0.228 nan 8.180 nan 0.000 0.521 31 G N -0.824 108.177 108.800 0.335 0.000 2.394 31 G HA2 -0.211 3.749 3.960 0.000 0.000 0.214 31 G HA3 -0.211 3.749 3.960 0.000 0.000 0.214 31 G C 1.417 176.327 174.900 0.017 0.000 1.176 31 G CA 1.535 46.732 45.100 0.161 0.000 0.786 31 G HN 0.233 nan 8.290 nan 0.000 0.533 32 T N 1.249 115.850 114.554 0.077 0.000 2.684 32 T HA 0.072 4.422 4.350 0.000 0.000 0.267 32 T C 1.895 176.535 174.700 -0.099 0.000 1.036 32 T CA 1.729 63.820 62.100 -0.015 0.000 1.148 32 T CB -0.388 68.511 68.868 0.052 0.000 0.863 32 T HN 0.686 nan 8.240 nan 0.000 0.436 49 E N -0.296 119.986 120.200 0.137 0.000 2.333 49 E HA -0.161 4.189 4.350 0.000 0.000 0.198 49 E C 1.018 177.715 176.600 0.162 0.000 1.007 49 E CA 1.133 57.608 56.400 0.125 0.000 0.845 49 E CB -0.210 29.553 29.700 0.104 0.000 0.766 49 E HN 0.510 nan 8.360 nan 0.000 0.507 50 W N 1.491 122.803 121.300 0.021 0.000 2.354 50 W HA -0.216 4.444 4.660 0.000 0.000 0.315 50 W C 2.285 178.818 176.519 0.024 0.000 1.206 50 W CA 2.798 60.156 57.345 0.021 0.000 1.290 50 W CB -0.650 28.815 29.460 0.009 0.000 1.152 50 W HN 0.128 nan 8.180 nan 0.000 0.489 51 E N 0.735 120.981 120.200 0.077 0.000 2.505 51 E HA -0.038 4.312 4.350 0.000 0.000 0.197 51 E C 1.624 178.152 176.600 -0.120 0.000 1.111 51 E CA 1.226 57.551 56.400 -0.124 0.000 0.887 51 E CB -0.701 nan 29.700 nan 0.000 0.913 51 E HN 0.516 nan 8.360 nan 0.000 0.517 52 R N -0.827 119.636 120.500 -0.061 0.000 2.221 52 R HA 0.168 4.508 4.340 0.000 0.000 0.195 52 R C 2.072 178.416 176.300 0.073 0.000 0.956 52 R CA 0.741 56.844 56.100 0.005 0.000 1.064 52 R CB 0.298 30.645 30.300 0.077 0.000 1.049 52 R HN 0.253 nan 8.270 nan 0.000 0.534 53 K N -0.395 119.999 120.400 -0.009 0.000 2.078 53 K HA 0.077 4.397 4.320 0.000 0.000 0.203 53 K C 1.721 178.264 176.600 -0.096 0.000 1.043 53 K CA 1.042 57.334 56.287 0.009 0.000 0.960 53 K CB 0.125 32.604 32.500 -0.036 0.000 0.761 53 K HN -0.078 nan 8.250 nan 0.000 0.448 54 V N 2.380 122.091 119.914 -0.338 0.000 2.688 54 V HA -0.246 3.874 4.120 0.000 0.000 0.256 54 V C 1.294 177.233 176.094 -0.259 0.000 1.084 54 V CA 1.805 63.854 62.300 -0.419 0.000 1.103 54 V CB -0.535 30.750 31.823 -0.897 0.000 0.688 54 V HN 0.270 nan 8.190 nan 0.000 0.480 55 D N -0.591 119.676 120.400 -0.222 0.000 2.120 55 D HA -0.037 4.603 4.640 0.000 0.000 0.202 55 D C 1.949 178.136 176.300 -0.188 0.000 0.972 55 D CA 1.048 54.912 54.000 -0.226 0.000 0.837 55 D CB -0.212 40.403 40.800 -0.309 0.000 0.989 55 D HN 0.435 nan 8.370 nan 0.000 0.469 56 F N 0.528 120.426 119.950 -0.087 0.000 2.216 56 F HA -0.052 4.475 4.527 0.000 0.000 0.300 56 F C 2.249 178.015 175.800 -0.058 0.000 1.085 56 F CA 0.531 58.495 58.000 -0.061 0.000 1.326 56 F CB -0.093 38.876 39.000 -0.052 0.000 1.027 56 F HN -0.058 nan 8.300 nan 0.000 0.497 57 L N -0.325 120.960 121.223 0.103 0.000 2.093 57 L HA -0.199 4.141 4.340 0.000 0.000 0.208 57 L C 2.188 179.063 176.870 0.008 0.000 1.085 57 L CA 1.349 56.212 54.840 0.037 0.000 0.755 57 L CB -0.513 41.541 42.059 -0.007 0.000 0.904 57 L HN 0.151 nan 8.230 nan 0.000 0.435 58 E N -0.160 120.026 120.200 -0.025 0.000 2.268 58 E HA -0.199 4.151 4.350 0.000 0.000 0.195 58 E C 1.832 178.422 176.600 -0.017 0.000 0.995 58 E CA 1.030 57.412 56.400 -0.030 0.000 0.836 58 E CB 0.127 29.794 29.700 -0.056 0.000 0.763 58 E HN 0.655 nan 8.360 nan 0.000 0.491 59 E N 0.146 120.343 120.200 -0.005 0.000 2.075 59 E HA -0.087 4.263 4.350 0.000 0.000 0.190 59 E C 2.204 178.822 176.600 0.030 0.000 0.969 59 E CA 0.830 57.234 56.400 0.008 0.000 0.815 59 E CB -0.557 29.151 29.700 0.013 0.000 0.776 59 E HN 0.243 nan 8.360 nan 0.000 0.457 60 N N 2.434 121.166 118.700 0.053 0.000 2.069 60 N HA -0.144 4.596 4.740 0.000 0.000 0.191 60 N C 2.027 177.551 175.510 0.023 0.000 1.031 60 N CA 1.770 54.846 53.050 0.043 0.000 0.852 60 N CB -0.946 37.569 38.487 0.047 0.000 1.018 60 N HN 0.091 nan 8.380 nan 0.000 0.423 61 I N 0.460 121.040 120.570 0.017 0.000 2.493 61 I HA -0.157 4.013 4.170 0.000 0.000 0.254 61 I C 2.176 178.297 176.117 0.006 0.000 1.160 61 I CA 1.298 62.603 61.300 0.010 0.000 1.445 61 I CB -0.324 37.680 38.000 0.006 0.000 1.086 61 I HN 0.333 nan 8.210 nan 0.000 0.433 62 T N 0.522 115.079 114.554 0.005 0.000 2.942 62 T HA 0.015 4.365 4.350 0.000 0.000 0.265 62 T C 2.072 176.775 174.700 0.004 0.000 1.062 62 T CA 1.149 63.250 62.100 0.002 0.000 1.139 62 T CB -0.054 68.812 68.868 -0.002 0.000 0.883 62 T HN 0.441 nan 8.240 nan 0.000 0.468 63 A N 1.477 124.302 122.820 0.008 0.000 1.855 63 A HA 0.092 4.412 4.320 0.000 0.000 0.215 63 A C 2.229 179.817 177.584 0.007 0.000 1.191 63 A CA 1.015 53.057 52.037 0.009 0.000 0.613 63 A CB -0.911 18.098 19.000 0.015 0.000 0.829 63 A HN 0.435 nan 8.150 nan 0.000 0.442 64 L N -0.470 120.758 121.223 0.008 0.000 2.187 64 L HA -0.187 4.153 4.340 0.000 0.000 0.213 64 L C 2.433 179.306 176.870 0.004 0.000 1.100 64 L CA 0.858 55.702 54.840 0.006 0.000 0.765 64 L CB -0.406 41.657 42.059 0.006 0.000 0.904 64 L HN 0.391 nan 8.230 nan 0.000 0.437 65 L N -0.994 120.231 121.223 0.003 0.000 2.156 65 L HA -0.142 4.198 4.340 0.000 0.000 0.208 65 L C 2.630 179.500 176.870 0.001 0.000 1.095 65 L CA 0.844 55.685 54.840 0.002 0.000 0.770 65 L CB -0.334 41.726 42.059 0.001 0.000 0.914 65 L HN 0.294 nan 8.230 nan 0.000 0.439 66 E N 0.472 120.673 120.200 0.001 0.000 2.076 66 E HA -0.171 4.179 4.350 0.000 0.000 0.190 66 E C 1.852 178.452 176.600 0.001 0.000 0.979 66 E CA 0.854 57.254 56.400 0.001 0.000 0.807 66 E CB 0.234 29.934 29.700 0.001 0.000 0.761 66 E HN 0.555 nan 8.360 nan 0.000 0.454 67 E N 0.657 120.858 120.200 0.002 0.000 2.085 67 E HA -0.174 4.176 4.350 0.000 0.000 0.194 67 E C 2.068 178.669 176.600 0.001 0.000 0.994 67 E CA 1.045 57.446 56.400 0.002 0.000 0.801 67 E CB -0.189 29.512 29.700 0.003 0.000 0.743 67 E HN 0.209 nan 8.360 nan 0.000 0.453 68 A N 1.305 124.126 122.820 0.001 0.000 1.972 68 A HA -0.248 4.072 4.320 0.000 0.000 0.219 68 A C 2.189 179.773 177.584 0.001 0.000 1.169 68 A CA 1.682 53.720 52.037 0.001 0.000 0.635 68 A CB -0.337 18.664 19.000 0.001 0.000 0.810 68 A HN 0.120 nan 8.150 nan 0.000 0.446 69 Q N 0.310 120.110 119.800 0.000 0.000 2.033 69 Q HA 0.011 4.351 4.340 0.000 0.000 0.196 69 Q C 1.751 177.751 176.000 -0.000 0.000 0.970 69 Q CA 1.693 57.496 55.803 -0.000 0.000 0.828 69 Q CB -0.564 28.174 28.738 -0.001 0.000 0.895 69 Q HN 0.626 nan 8.270 nan 0.000 0.440 70 I N 0.789 121.359 120.570 -0.000 0.000 2.315 70 I HA -0.317 3.853 4.170 0.000 0.000 0.251 70 I C 2.338 178.455 176.117 -0.000 0.000 1.125 70 I CA 1.563 62.863 61.300 -0.000 0.000 1.392 70 I CB -0.276 37.724 38.000 0.000 0.000 1.065 70 I HN 0.344 nan 8.210 nan 0.000 0.424 71 Q N 0.636 120.436 119.800 0.000 0.000 2.079 71 Q HA -0.222 4.118 4.340 0.000 0.000 0.200 71 Q C 2.196 178.196 176.000 -0.000 0.000 0.974 71 Q CA 1.467 57.270 55.803 0.000 0.000 0.840 71 Q CB -0.211 28.527 28.738 0.000 0.000 0.898 71 Q HN 0.282 nan 8.270 nan 0.000 0.430 72 Q N -0.160 119.640 119.800 -0.000 0.000 2.234 72 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 72 Q C 1.922 177.921 176.000 -0.000 0.000 0.980 72 Q CA 1.925 57.727 55.803 -0.000 0.000 0.869 72 Q CB -0.170 28.567 28.738 -0.000 0.000 0.912 72 Q HN 0.722 nan 8.270 nan 0.000 0.436 73 E N 0.607 120.807 120.200 -0.001 0.000 2.033 73 E HA -0.131 4.219 4.350 0.000 0.000 0.189 73 E C 2.111 178.711 176.600 -0.000 0.000 0.979 73 E CA 1.952 58.352 56.400 -0.001 0.000 0.802 73 E CB -1.018 28.682 29.700 -0.001 0.000 0.763 73 E HN 0.516 nan 8.360 nan 0.000 0.449 74 K N 1.285 121.685 120.400 -0.000 0.000 2.059 74 K HA -0.175 4.145 4.320 0.000 0.000 0.212 74 K C 1.482 178.082 176.600 -0.000 0.000 1.050 74 K CA 1.528 57.815 56.287 -0.000 0.000 0.927 74 K CB -1.398 31.102 32.500 -0.000 0.000 0.714 74 K HN 0.744 nan 8.250 nan 0.000 0.447 75 N N 0.000 118.700 118.700 -0.000 0.000 1.763 75 N HA 0.000 4.740 4.740 0.000 0.000 0.220 75 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 75 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 75 N HN 0.000 nan 8.380 nan 0.000 0.667