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 2gkr_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTLEYRPLcG SDNKTYGNKc NFcNAVVESN GTLTLSHFGK DATA SEQUENCE c 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 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.157 176.094 0.106 0.000 1.182 6 V CA 0.000 62.363 62.300 0.105 0.000 1.235 6 V CB 0.000 31.896 31.823 0.122 0.000 1.184 7 D N 2.867 123.332 120.400 0.108 0.000 2.325 7 D HA 0.284 4.811 4.640 -0.187 0.000 0.251 7 D C 0.280 176.663 176.300 0.139 0.000 1.196 7 D CA 0.159 54.221 54.000 0.103 0.000 0.866 7 D CB 0.988 41.843 40.800 0.092 0.000 1.101 7 D HN 0.653 nan 8.370 nan 0.000 0.476 8 c N 2.987 121.663 118.600 0.126 0.000 2.760 8 c HA 0.068 4.526 4.570 -0.187 0.000 0.293 8 c C 2.247 176.482 174.090 0.243 0.000 1.383 8 c CA -0.042 56.398 56.329 0.185 0.000 1.771 8 c CB -1.584 40.940 42.510 0.024 0.000 2.353 8 c HN 0.709 nan 8.230 nan 0.000 0.578 9 S N 1.365 117.159 115.700 0.158 0.000 2.383 9 S HA -0.178 4.180 4.470 -0.187 0.000 0.229 9 S C 1.185 175.814 174.600 0.049 0.000 1.030 9 S CA 1.347 59.598 58.200 0.085 0.000 1.002 9 S CB -0.379 62.852 63.200 0.050 0.000 0.829 9 S HN 0.764 nan 8.310 nan 0.000 0.467 10 E N 0.204 120.413 120.200 0.016 0.000 2.463 10 E HA 0.148 4.386 4.350 -0.187 0.000 0.191 10 E C -0.852 175.427 176.600 -0.535 0.000 1.083 10 E CA 0.008 56.267 56.400 -0.236 0.000 0.872 10 E CB -0.010 29.514 29.700 -0.294 0.000 0.966 10 E HN 0.658 nan 8.360 nan 0.000 0.491 11 Y N 0.503 120.796 120.300 -0.011 0.000 2.549 11 Y HA 0.328 4.767 4.550 -0.184 0.000 0.339 11 Y C -1.968 173.914 175.900 -0.030 0.000 1.053 11 Y CA -2.905 55.182 58.100 -0.022 0.000 1.105 11 Y CB 0.872 39.311 38.460 -0.036 0.000 1.258 11 Y HN -0.083 nan 8.280 nan 0.000 0.478 12 P HA 0.288 nan 4.420 nan 0.000 0.277 12 P C -1.508 175.826 177.300 0.057 0.000 1.240 12 P CA -0.631 62.549 63.100 0.133 0.000 0.798 12 P CB 1.360 33.097 31.700 0.062 0.000 0.979 13 K N 1.874 122.343 120.400 0.114 0.000 2.259 13 K HA 0.333 4.541 4.320 -0.187 0.000 0.252 13 K C -1.633 175.001 176.600 0.056 0.000 0.936 13 K CA -1.710 54.598 56.287 0.034 0.000 0.810 13 K CB 1.916 34.424 32.500 0.014 0.000 1.143 13 K HN 0.285 nan 8.250 nan 0.000 0.427 14 P HA -0.044 nan 4.420 nan 0.000 0.229 14 P C -0.455 176.868 177.300 0.038 0.000 1.160 14 P CA 0.608 63.725 63.100 0.029 0.000 0.777 14 P CB 0.459 32.168 31.700 0.015 0.000 0.814 15 A N -1.049 121.799 122.820 0.046 0.000 2.539 15 A HA 0.601 4.808 4.320 -0.187 0.000 0.296 15 A C -1.012 176.618 177.584 0.076 0.000 1.073 15 A CA -0.450 51.619 52.037 0.053 0.000 0.700 15 A CB 1.092 20.116 19.000 0.039 0.000 1.296 15 A HN 0.097 nan 8.150 nan 0.000 0.405 16 c N 0.941 119.591 118.600 0.083 0.000 2.493 16 c HA 0.843 5.300 4.570 -0.187 0.000 0.326 16 c C 1.186 175.326 174.090 0.084 0.000 1.200 16 c CA -0.021 56.368 56.329 0.101 0.000 1.739 16 c CB 1.417 43.995 42.510 0.113 0.000 2.300 16 c HN 1.071 nan 8.230 nan 0.000 0.500 17 T N 0.416 115.022 114.554 0.087 0.000 2.754 17 T HA 0.252 4.490 4.350 -0.187 0.000 0.286 17 T C 0.711 175.463 174.700 0.086 0.000 0.997 17 T CA -0.344 61.801 62.100 0.076 0.000 0.982 17 T CB 0.345 69.255 68.868 0.070 0.000 1.027 17 T HN 0.406 nan 8.240 nan 0.000 0.529 18 L N -0.181 121.090 121.223 0.080 0.000 2.591 18 L HA 0.280 4.508 4.340 -0.187 0.000 0.228 18 L C 1.264 178.206 176.870 0.120 0.000 1.133 18 L CA 0.610 55.506 54.840 0.094 0.000 0.880 18 L CB -1.663 40.437 42.059 0.069 0.000 1.033 18 L HN 0.864 nan 8.230 nan 0.000 0.450 19 E N 0.503 120.766 120.200 0.107 0.000 2.415 19 E HA -0.139 4.099 4.350 -0.187 0.000 0.260 19 E C -1.016 175.670 176.600 0.142 0.000 1.016 19 E CA -0.054 56.412 56.400 0.109 0.000 0.924 19 E CB 0.318 30.063 29.700 0.076 0.000 0.961 19 E HN 0.099 nan 8.360 nan 0.000 0.459 20 Y N 5.916 126.240 120.300 0.040 0.000 2.504 20 Y HA 0.265 4.847 4.550 0.054 0.000 0.339 20 Y C -0.678 175.249 175.900 0.045 0.000 0.974 20 Y CA -0.596 57.529 58.100 0.042 0.000 1.232 20 Y CB 0.414 38.894 38.460 0.032 0.000 1.108 20 Y HN 0.433 nan 8.280 nan 0.000 0.509 21 R N 7.587 127.872 120.500 -0.358 0.000 2.629 21 R HA 0.262 4.490 4.340 -0.187 0.000 0.275 21 R C -2.951 173.166 176.300 -0.306 0.000 1.719 21 R CA -1.763 54.192 56.100 -0.241 0.000 1.472 21 R CB 1.048 31.305 30.300 -0.072 0.000 1.237 21 R HN 0.469 nan 8.270 nan 0.000 0.589 22 P HA 0.100 nan 4.420 nan 0.000 0.269 22 P C -0.440 176.769 177.300 -0.151 0.000 1.209 22 P CA 0.021 62.899 63.100 -0.370 0.000 0.776 22 P CB 0.861 32.364 31.700 -0.328 0.000 0.876 23 L N 0.611 121.740 121.223 -0.156 0.000 2.472 23 L HA 0.613 4.841 4.340 -0.187 0.000 0.260 23 L C -1.180 175.526 176.870 -0.273 0.000 0.963 23 L CA -1.041 53.630 54.840 -0.280 0.000 0.829 23 L CB 1.870 43.655 42.059 -0.457 0.000 1.348 23 L HN 0.326 nan 8.230 nan 0.000 0.408 24 c N 2.853 121.172 118.600 -0.468 0.000 2.265 24 c HA 0.785 5.243 4.570 -0.187 0.000 0.332 24 c C 1.171 175.073 174.090 -0.312 0.000 1.248 24 c CA 0.207 56.291 56.329 -0.410 0.000 1.727 24 c CB -0.228 41.773 42.510 -0.848 0.000 2.348 24 c HN 1.040 nan 8.230 nan 0.000 0.519 25 G N 3.904 112.726 108.800 0.037 0.000 2.572 25 G HA2 0.338 4.186 3.960 -0.187 0.000 0.261 25 G HA3 0.338 4.186 3.960 -0.187 0.000 0.261 25 G C 0.968 175.913 174.900 0.075 0.000 1.197 25 G CA 0.323 45.527 45.100 0.173 0.000 0.870 25 G HN 1.244 nan 8.290 nan 0.000 0.548 26 S N -0.633 115.121 115.700 0.090 0.000 2.507 26 S HA -0.130 4.228 4.470 -0.187 0.000 0.235 26 S C 1.318 175.956 174.600 0.063 0.000 0.988 26 S CA 1.386 59.620 58.200 0.055 0.000 0.944 26 S CB -0.093 63.136 63.200 0.048 0.000 0.762 26 S HN 0.662 nan 8.310 nan 0.000 0.526 27 D N 0.570 121.027 120.400 0.096 0.000 2.340 27 D HA 0.062 4.590 4.640 -0.187 0.000 0.220 27 D C 0.281 176.613 176.300 0.052 0.000 1.039 27 D CA -0.129 53.918 54.000 0.077 0.000 0.866 27 D CB -0.877 39.987 40.800 0.107 0.000 0.913 27 D HN 0.215 nan 8.370 nan 0.000 0.523 28 N N -0.072 118.655 118.700 0.046 0.000 2.741 28 N HA -0.209 4.419 4.740 -0.187 0.000 0.251 28 N C -0.348 175.153 175.510 -0.015 0.000 1.112 28 N CA 0.793 53.853 53.050 0.016 0.000 0.750 28 N CB -1.263 37.236 38.487 0.019 0.000 1.119 28 N HN 0.557 nan 8.380 nan 0.000 0.561 29 K N 0.622 121.006 120.400 -0.026 0.000 2.172 29 K HA 0.295 4.503 4.320 -0.187 0.000 0.276 29 K C -0.509 175.976 176.600 -0.192 0.000 1.013 29 K CA -0.126 56.055 56.287 -0.177 0.000 0.913 29 K CB 0.692 32.966 32.500 -0.378 0.000 1.055 29 K HN -0.093 nan 8.250 nan 0.000 0.461 30 T N 4.565 119.005 114.554 -0.189 0.000 2.794 30 T HA 0.173 4.410 4.350 -0.187 0.000 0.304 30 T C -0.755 173.839 174.700 -0.177 0.000 0.973 30 T CA -0.181 61.848 62.100 -0.118 0.000 0.972 30 T CB -0.319 68.529 68.868 -0.033 0.000 0.952 30 T HN 0.328 nan 8.240 nan 0.000 0.509 31 Y N 1.031 121.318 120.300 -0.022 0.000 2.336 31 Y HA 0.376 4.798 4.550 -0.213 0.000 0.331 31 Y C 1.740 177.614 175.900 -0.044 0.000 1.211 31 Y CA -0.205 57.903 58.100 0.013 0.000 1.346 31 Y CB 0.677 39.184 38.460 0.078 0.000 1.271 31 Y HN 0.717 nan 8.280 nan 0.000 0.538 32 G N 1.392 110.271 108.800 0.132 0.000 2.448 32 G HA2 -0.065 3.783 3.960 -0.187 0.000 0.218 32 G HA3 -0.065 3.783 3.960 -0.187 0.000 0.218 32 G C -0.169 174.671 174.900 -0.099 0.000 1.135 32 G CA 0.803 45.924 45.100 0.035 0.000 0.784 32 G HN 0.770 nan 8.290 nan 0.000 0.543 33 N N -2.859 115.857 118.700 0.025 0.000 3.227 33 N HA 0.111 4.739 4.740 -0.187 0.000 0.241 33 N C 0.340 175.882 175.510 0.053 0.000 1.480 33 N CA -0.584 52.472 53.050 0.011 0.000 0.886 33 N CB 0.877 39.385 38.487 0.036 0.000 1.406 33 N HN -0.139 nan 8.380 nan 0.000 0.514 34 K N -0.566 119.859 120.400 0.041 0.000 2.103 34 K HA -0.146 4.062 4.320 -0.187 0.000 0.207 34 K C 1.486 178.010 176.600 -0.127 0.000 1.048 34 K CA 1.727 58.023 56.287 0.015 0.000 0.930 34 K CB -0.383 32.146 32.500 0.049 0.000 0.716 34 K HN 0.578 nan 8.250 nan 0.000 0.444 35 c N 1.531 120.103 118.600 -0.048 0.000 2.432 35 c HA -0.072 4.386 4.570 -0.187 0.000 0.277 35 c C 2.410 176.451 174.090 -0.081 0.000 1.249 35 c CA 1.121 57.419 56.329 -0.050 0.000 1.725 35 c CB -1.207 41.431 42.510 0.214 0.000 2.028 35 c HN 0.557 nan 8.230 nan 0.000 0.477 36 N N -0.100 118.619 118.700 0.032 0.000 2.120 36 N HA -0.119 4.509 4.740 -0.187 0.000 0.188 36 N C 1.560 177.055 175.510 -0.026 0.000 1.024 36 N CA 1.660 54.760 53.050 0.083 0.000 0.852 36 N CB -0.741 37.869 38.487 0.205 0.000 1.003 36 N HN 0.686 nan 8.380 nan 0.000 0.424 37 F N 1.813 121.603 119.950 -0.268 0.000 2.075 37 F HA -0.172 4.236 4.527 -0.199 0.000 0.297 37 F C 2.431 177.910 175.800 -0.535 0.000 1.113 37 F CA 1.157 58.751 58.000 -0.677 0.000 1.218 37 F CB -0.676 38.001 39.000 -0.538 0.000 0.984 37 F HN -0.007 nan 8.300 nan 0.000 0.472 38 c N 0.965 119.194 118.600 -0.617 0.000 2.425 38 c HA -0.168 4.290 4.570 -0.187 0.000 0.277 38 c C 2.569 176.381 174.090 -0.464 0.000 1.280 38 c CA 1.268 57.183 56.329 -0.690 0.000 1.744 38 c CB -1.579 40.360 42.510 -0.951 0.000 1.989 38 c HN 0.546 nan 8.230 nan 0.000 0.491 39 N N 1.317 119.830 118.700 -0.312 0.000 2.149 39 N HA -0.096 4.532 4.740 -0.187 0.000 0.188 39 N C 1.822 177.220 175.510 -0.186 0.000 1.019 39 N CA 1.772 54.746 53.050 -0.127 0.000 0.857 39 N CB -0.524 37.952 38.487 -0.019 0.000 0.997 39 N HN 0.556 nan 8.380 nan 0.000 0.426 40 A N 0.328 122.970 122.820 -0.296 0.000 1.930 40 A HA -0.040 4.168 4.320 -0.187 0.000 0.217 40 A C 2.459 179.823 177.584 -0.367 0.000 1.175 40 A CA 1.009 52.879 52.037 -0.279 0.000 0.627 40 A CB -0.645 18.174 19.000 -0.303 0.000 0.815 40 A HN 0.098 nan 8.150 nan 0.000 0.443 41 V N -0.254 119.309 119.914 -0.586 0.000 2.287 41 V HA -0.254 3.753 4.120 -0.187 0.000 0.248 41 V C 2.588 178.533 176.094 -0.250 0.000 1.053 41 V CA 2.119 64.132 62.300 -0.478 0.000 1.027 41 V CB -0.815 30.650 31.823 -0.597 0.000 0.646 41 V HN 0.386 nan 8.190 nan 0.000 0.447 42 V N -0.125 119.670 119.914 -0.197 0.000 2.261 42 V HA -0.313 3.695 4.120 -0.187 0.000 0.246 42 V C 2.451 178.495 176.094 -0.084 0.000 1.047 42 V CA 2.389 64.628 62.300 -0.102 0.000 1.015 42 V CB -0.664 31.127 31.823 -0.054 0.000 0.642 42 V HN 0.674 nan 8.190 nan 0.000 0.446 43 E N 0.824 120.972 120.200 -0.088 0.000 2.130 43 E HA -0.258 3.980 4.350 -0.187 0.000 0.196 43 E C 2.144 178.711 176.600 -0.055 0.000 0.998 43 E CA 1.663 58.029 56.400 -0.057 0.000 0.806 43 E CB -0.184 29.488 29.700 -0.047 0.000 0.738 43 E HN 0.716 nan 8.360 nan 0.000 0.459 44 S N 0.207 115.860 115.700 -0.079 0.000 2.603 44 S HA -0.071 4.287 4.470 -0.187 0.000 0.229 44 S C 0.546 175.113 174.600 -0.054 0.000 0.972 44 S CA 0.560 58.721 58.200 -0.065 0.000 0.935 44 S CB -0.166 62.982 63.200 -0.087 0.000 0.769 44 S HN 0.351 nan 8.310 nan 0.000 0.536 45 N N 1.022 119.690 118.700 -0.054 0.000 2.735 45 N HA -0.173 4.455 4.740 -0.187 0.000 0.248 45 N C 0.763 176.246 175.510 -0.045 0.000 1.083 45 N CA 1.048 54.073 53.050 -0.042 0.000 0.703 45 N CB -1.904 36.567 38.487 -0.028 0.000 1.005 45 N HN 1.113 nan 8.380 nan 0.000 0.550 46 G N -2.002 106.759 108.800 -0.066 0.000 2.148 46 G HA2 -0.383 3.465 3.960 -0.187 0.000 0.254 46 G HA3 -0.383 3.465 3.960 -0.187 0.000 0.254 46 G C 1.011 175.880 174.900 -0.052 0.000 0.981 46 G CA 1.757 46.819 45.100 -0.064 0.000 0.670 46 G HN 0.879 nan 8.290 nan 0.000 0.528 47 T N -2.355 112.169 114.554 -0.050 0.000 2.978 47 T HA 0.388 4.625 4.350 -0.187 0.000 0.262 47 T C 1.269 175.949 174.700 -0.032 0.000 1.063 47 T CA 0.928 63.009 62.100 -0.032 0.000 1.140 47 T CB 0.308 69.162 68.868 -0.023 0.000 0.886 47 T HN 0.905 nan 8.240 nan 0.000 0.470 48 L N 3.817 125.002 121.223 -0.062 0.000 2.410 48 L HA 0.486 4.714 4.340 -0.187 0.000 0.273 48 L C 0.218 177.069 176.870 -0.031 0.000 1.152 48 L CA 0.336 55.141 54.840 -0.058 0.000 0.855 48 L CB 0.732 42.692 42.059 -0.165 0.000 1.129 48 L HN 0.533 nan 8.230 nan 0.000 0.463 49 T N 2.339 116.934 114.554 0.067 0.000 2.888 49 T HA 0.562 4.800 4.350 -0.187 0.000 0.288 49 T C -0.664 174.154 174.700 0.197 0.000 1.063 49 T CA -0.980 61.201 62.100 0.136 0.000 1.010 49 T CB 1.092 69.992 68.868 0.052 0.000 1.214 49 T HN 0.543 nan 8.240 nan 0.000 0.533 50 L N 1.994 123.253 121.223 0.061 0.000 2.265 50 L HA 0.541 4.769 4.340 -0.187 0.000 0.288 50 L C 1.503 178.238 176.870 -0.226 0.000 1.058 50 L CA 0.336 54.984 54.840 -0.321 0.000 0.809 50 L CB 1.221 42.875 42.059 -0.675 0.000 1.179 50 L HN 0.951 nan 8.230 nan 0.000 0.429 51 S N 3.551 119.113 115.700 -0.230 0.000 2.348 51 S HA 0.040 4.398 4.470 -0.187 0.000 0.219 51 S C 0.075 174.643 174.600 -0.053 0.000 1.033 51 S CA 1.206 59.349 58.200 -0.096 0.000 0.974 51 S CB -0.213 62.970 63.200 -0.028 0.000 0.868 51 S HN 0.914 nan 8.310 nan 0.000 0.459 52 H N -3.110 115.801 119.070 -0.265 0.000 3.024 52 H HA 0.498 4.944 4.556 -0.183 0.000 0.324 52 H C -1.392 173.704 175.328 -0.385 0.000 1.347 52 H CA -1.135 54.768 56.048 -0.243 0.000 1.182 52 H CB -0.402 29.310 29.762 -0.083 0.000 1.889 52 H HN 0.071 nan 8.280 nan 0.000 0.528 53 F N 1.462 121.405 119.950 -0.011 0.000 2.459 53 F HA 0.494 4.895 4.527 -0.210 0.000 0.346 53 F C 1.617 177.447 175.800 0.051 0.000 1.128 53 F CA 1.919 59.880 58.000 -0.064 0.000 1.268 53 F CB 0.967 39.935 39.000 -0.054 0.000 1.161 53 F HN 1.170 nan 8.300 nan 0.000 0.583 54 G N 2.243 111.125 108.800 0.137 0.000 2.631 54 G HA2 -0.153 3.695 3.960 -0.187 0.000 0.504 54 G HA3 -0.153 3.695 3.960 -0.187 0.000 0.504 54 G C -1.116 173.812 174.900 0.047 0.000 1.306 54 G CA -1.257 43.912 45.100 0.114 0.000 0.897 54 G HN 0.615 nan 8.290 nan 0.000 0.520 55 K N -0.439 120.015 120.400 0.090 0.000 2.326 55 K HA 0.443 4.651 4.320 -0.187 0.000 0.275 55 K C 1.013 177.699 176.600 0.144 0.000 1.018 55 K CA -0.226 56.106 56.287 0.075 0.000 0.962 55 K CB 0.522 33.077 32.500 0.092 0.000 0.953 55 K HN 0.651 nan 8.250 nan 0.000 0.475 56 c N 0.000 118.633 118.600 0.055 0.000 2.653 56 c HA 0.000 4.458 4.570 -0.187 0.000 0.325 56 c CA 0.000 56.392 56.329 0.105 0.000 1.963 56 c CB 0.000 42.523 42.510 0.021 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568