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 1sgp_1_I DATA FIRST_RESID 6 DATA SEQUENCE VDcSEYPKPA cTAEYRPLcG 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 0.000 176.151 176.094 0.095 0.000 1.182 6 V CA 0.000 62.373 62.300 0.122 0.000 1.235 6 V CB 0.000 31.872 31.823 0.081 0.000 1.184 7 D N 4.731 125.188 120.400 0.095 0.000 2.492 7 D HA 0.592 5.232 4.640 -0.000 0.000 0.248 7 D C 0.075 176.437 176.300 0.104 0.000 1.101 7 D CA -0.104 53.948 54.000 0.088 0.000 0.840 7 D CB 1.821 42.673 40.800 0.087 0.000 1.209 7 D HN 0.793 nan 8.370 nan 0.000 0.524 8 c N 3.089 121.726 118.600 0.062 0.000 2.353 8 c HA 0.211 4.781 4.570 -0.000 0.000 0.338 8 c C 1.976 176.185 174.090 0.197 0.000 1.343 8 c CA -0.302 56.049 56.329 0.037 0.000 1.760 8 c CB -1.598 40.801 42.510 -0.185 0.000 2.111 8 c HN 0.623 nan 8.230 nan 0.000 0.576 9 S N 1.764 117.568 115.700 0.174 0.000 2.383 9 S HA -0.136 4.334 4.470 -0.000 0.000 0.227 9 S C 1.332 176.010 174.600 0.129 0.000 1.026 9 S CA 1.235 59.512 58.200 0.128 0.000 0.981 9 S CB -0.144 63.102 63.200 0.076 0.000 0.818 9 S HN 0.800 nan 8.310 nan 0.000 0.472 10 E N 0.145 120.426 120.200 0.134 0.000 2.321 10 E HA 0.125 4.475 4.350 -0.000 0.000 0.189 10 E C -0.748 175.726 176.600 -0.209 0.000 1.125 10 E CA 0.023 56.394 56.400 -0.048 0.000 1.005 10 E CB -0.152 29.457 29.700 -0.152 0.000 1.140 10 E HN 0.476 nan 8.360 nan 0.000 0.457 11 Y N 0.926 121.216 120.300 -0.016 0.000 2.568 11 Y HA 0.358 4.908 4.550 -0.001 0.000 0.327 11 Y C -1.827 174.055 175.900 -0.031 0.000 1.163 11 Y CA -2.848 55.237 58.100 -0.025 0.000 1.219 11 Y CB 0.601 39.034 38.460 -0.044 0.000 1.308 11 Y HN -0.039 nan 8.280 nan 0.000 0.503 12 P HA 0.293 nan 4.420 nan 0.000 0.276 12 P C -1.449 175.826 177.300 -0.041 0.000 1.261 12 P CA -0.588 62.592 63.100 0.133 0.000 0.800 12 P CB 1.090 32.833 31.700 0.072 0.000 1.066 13 K N 0.662 121.063 120.400 0.001 0.000 2.378 13 K HA 0.392 4.712 4.320 -0.000 0.000 0.252 13 K C -1.777 174.826 176.600 0.004 0.000 0.931 13 K CA -1.859 54.381 56.287 -0.080 0.000 0.794 13 K CB 1.393 33.791 32.500 -0.170 0.000 1.181 13 K HN 0.195 nan 8.250 nan 0.000 0.425 14 P HA 0.061 nan 4.420 nan 0.000 0.229 14 P C -0.749 176.562 177.300 0.020 0.000 1.160 14 P CA 0.393 63.497 63.100 0.006 0.000 0.777 14 P CB 0.556 32.253 31.700 -0.005 0.000 0.814 15 A N -1.302 121.531 122.820 0.022 0.000 2.594 15 A HA 0.604 4.924 4.320 -0.000 0.000 0.295 15 A C -1.292 176.324 177.584 0.054 0.000 1.071 15 A CA -0.438 51.620 52.037 0.036 0.000 0.685 15 A CB 0.978 19.992 19.000 0.023 0.000 1.285 15 A HN 0.075 nan 8.150 nan 0.000 0.405 16 c N 1.179 119.820 118.600 0.068 0.000 2.563 16 c HA 0.816 5.386 4.570 -0.000 0.000 0.314 16 c C 0.991 175.124 174.090 0.072 0.000 1.199 16 c CA -0.057 56.325 56.329 0.087 0.000 1.564 16 c CB 1.527 44.105 42.510 0.113 0.000 2.173 16 c HN 1.071 nan 8.230 nan 0.000 0.485 17 T N -0.100 114.497 114.554 0.071 0.000 2.748 17 T HA 0.442 4.792 4.350 -0.000 0.000 0.304 17 T C 0.425 175.170 174.700 0.076 0.000 1.041 17 T CA 0.009 62.148 62.100 0.064 0.000 1.033 17 T CB 0.704 69.607 68.868 0.058 0.000 0.995 17 T HN 0.972 nan 8.240 nan 0.000 0.536 18 A N 0.833 123.696 122.820 0.072 0.000 2.793 18 A HA 0.337 4.657 4.320 -0.000 0.000 0.301 18 A C 0.728 178.372 177.584 0.100 0.000 1.172 18 A CA -0.744 51.344 52.037 0.085 0.000 0.973 18 A CB -0.283 18.759 19.000 0.070 0.000 1.164 18 A HN 0.841 nan 8.150 nan 0.000 0.542 19 E N -0.257 120.003 120.200 0.101 0.000 2.349 19 E HA 0.165 4.515 4.350 -0.000 0.000 0.262 19 E C -1.408 175.298 176.600 0.176 0.000 1.088 19 E CA -0.484 55.986 56.400 0.118 0.000 0.899 19 E CB 0.845 30.595 29.700 0.084 0.000 1.044 19 E HN 0.261 nan 8.360 nan 0.000 0.420 20 Y N 2.078 122.400 120.300 0.036 0.000 2.369 20 Y HA 0.342 4.891 4.550 -0.001 0.000 0.337 20 Y C -0.601 175.322 175.900 0.039 0.000 0.961 20 Y CA -0.752 57.371 58.100 0.038 0.000 1.186 20 Y CB 0.725 39.203 38.460 0.029 0.000 1.139 20 Y HN 0.428 nan 8.280 nan 0.000 0.494 21 R N 7.431 127.750 120.500 -0.303 0.000 2.850 21 R HA 0.273 4.613 4.340 -0.000 0.000 0.266 21 R C -3.314 172.784 176.300 -0.337 0.000 1.782 21 R CA -1.679 54.260 56.100 -0.269 0.000 1.310 21 R CB 1.087 31.333 30.300 -0.089 0.000 1.337 21 R HN 0.455 nan 8.270 nan 0.000 0.546 22 P HA 0.282 nan 4.420 nan 0.000 0.274 22 P C -0.428 176.767 177.300 -0.174 0.000 1.231 22 P CA -0.256 62.596 63.100 -0.414 0.000 0.790 22 P CB 1.288 32.666 31.700 -0.536 0.000 0.951 23 L N 0.959 122.092 121.223 -0.150 0.000 2.388 23 L HA 0.470 4.810 4.340 -0.000 0.000 0.264 23 L C -0.118 176.614 176.870 -0.229 0.000 0.998 23 L CA -0.971 53.722 54.840 -0.244 0.000 0.817 23 L CB 2.353 44.136 42.059 -0.460 0.000 1.338 23 L HN 0.418 nan 8.230 nan 0.000 0.414 24 c N 2.109 120.458 118.600 -0.419 0.000 2.264 24 c HA 0.755 5.325 4.570 -0.000 0.000 0.324 24 c C 0.895 174.813 174.090 -0.287 0.000 1.267 24 c CA -0.416 55.674 56.329 -0.397 0.000 1.618 24 c CB -0.263 41.723 42.510 -0.874 0.000 2.278 24 c HN 0.909 nan 8.230 nan 0.000 0.499 25 G N 3.712 112.552 108.800 0.067 0.000 2.562 25 G HA2 0.360 4.319 3.960 -0.000 0.000 0.275 25 G HA3 0.360 4.319 3.960 -0.000 0.000 0.275 25 G C 0.929 175.882 174.900 0.088 0.000 1.196 25 G CA 0.300 45.528 45.100 0.212 0.000 0.908 25 G HN 1.193 nan 8.290 nan 0.000 0.524 26 S N -0.762 114.994 115.700 0.093 0.000 2.515 26 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 26 S C 1.219 175.855 174.600 0.060 0.000 0.987 26 S CA 1.245 59.475 58.200 0.051 0.000 0.936 26 S CB -0.023 63.200 63.200 0.038 0.000 0.766 26 S HN 0.655 nan 8.310 nan 0.000 0.528 27 D N 0.999 121.457 120.400 0.097 0.000 2.328 27 D HA 0.079 4.719 4.640 -0.000 0.000 0.221 27 D C 0.264 176.602 176.300 0.062 0.000 1.072 27 D CA -0.195 53.853 54.000 0.081 0.000 0.850 27 D CB -0.885 39.984 40.800 0.115 0.000 0.922 27 D HN 0.288 nan 8.370 nan 0.000 0.516 28 N N -0.286 118.446 118.700 0.054 0.000 2.878 28 N HA -0.210 4.530 4.740 -0.000 0.000 0.247 28 N C -0.135 175.375 175.510 -0.002 0.000 1.021 28 N CA 0.827 53.893 53.050 0.025 0.000 0.873 28 N CB -1.233 37.267 38.487 0.022 0.000 1.128 28 N HN 0.497 nan 8.380 nan 0.000 0.571 29 K N 1.260 121.659 120.400 -0.002 0.000 2.159 29 K HA 0.302 4.622 4.320 -0.000 0.000 0.266 29 K C -0.457 176.031 176.600 -0.186 0.000 0.975 29 K CA -0.181 56.022 56.287 -0.139 0.000 0.865 29 K CB 0.919 33.251 32.500 -0.281 0.000 1.087 29 K HN -0.131 nan 8.250 nan 0.000 0.446 30 T N 3.995 118.445 114.554 -0.175 0.000 2.779 30 T HA 0.127 4.477 4.350 -0.000 0.000 0.296 30 T C -0.809 173.751 174.700 -0.233 0.000 0.938 30 T CA 0.185 62.215 62.100 -0.116 0.000 1.119 30 T CB -0.159 68.695 68.868 -0.023 0.000 0.891 30 T HN 0.297 nan 8.240 nan 0.000 0.526 31 Y N 1.113 121.419 120.300 0.010 0.000 2.323 31 Y HA 0.446 4.995 4.550 -0.001 0.000 0.331 31 Y C 1.532 177.434 175.900 0.003 0.000 1.092 31 Y CA -0.610 57.524 58.100 0.057 0.000 1.150 31 Y CB 1.228 39.779 38.460 0.152 0.000 1.200 31 Y HN 0.778 nan 8.280 nan 0.000 0.472 32 G N 2.037 110.935 108.800 0.162 0.000 2.484 32 G HA2 -0.097 3.862 3.960 -0.000 0.000 0.218 32 G HA3 -0.097 3.862 3.960 -0.000 0.000 0.218 32 G C -0.040 174.859 174.900 -0.001 0.000 1.130 32 G CA 0.685 45.848 45.100 0.105 0.000 0.784 32 G HN 0.725 nan 8.290 nan 0.000 0.543 33 N N -2.293 116.455 118.700 0.081 0.000 3.116 33 N HA 0.186 4.926 4.740 -0.000 0.000 0.244 33 N C 0.493 176.058 175.510 0.092 0.000 1.485 33 N CA -0.371 52.709 53.050 0.050 0.000 0.884 33 N CB 0.958 39.485 38.487 0.066 0.000 1.415 33 N HN -0.043 nan 8.380 nan 0.000 0.524 34 K N -0.731 119.713 120.400 0.073 0.000 2.097 34 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 34 K C 1.486 178.128 176.600 0.070 0.000 1.049 34 K CA 1.624 57.960 56.287 0.082 0.000 0.933 34 K CB -0.770 31.773 32.500 0.073 0.000 0.717 34 K HN 0.566 nan 8.250 nan 0.000 0.442 35 c N 1.018 119.694 118.600 0.126 0.000 2.446 35 c HA 0.025 4.595 4.570 -0.000 0.000 0.277 35 c C 2.170 176.318 174.090 0.098 0.000 1.275 35 c CA 1.282 57.723 56.329 0.186 0.000 1.727 35 c CB -1.425 41.240 42.510 0.259 0.000 2.010 35 c HN 0.654 nan 8.230 nan 0.000 0.486 36 N N -0.131 118.645 118.700 0.126 0.000 2.142 36 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 36 N C 1.473 177.016 175.510 0.055 0.000 1.023 36 N CA 1.619 54.754 53.050 0.140 0.000 0.852 36 N CB -0.537 38.087 38.487 0.229 0.000 0.998 36 N HN 0.631 nan 8.380 nan 0.000 0.424 37 F N 1.001 120.862 119.950 -0.149 0.000 2.102 37 F HA -0.199 4.329 4.527 0.001 0.000 0.298 37 F C 2.038 177.533 175.800 -0.507 0.000 1.105 37 F CA 1.108 58.805 58.000 -0.505 0.000 1.239 37 F CB -0.641 38.139 39.000 -0.366 0.000 0.991 37 F HN 0.046 nan 8.300 nan 0.000 0.474 38 c N 0.777 119.043 118.600 -0.557 0.000 2.435 38 c HA -0.142 4.428 4.570 -0.000 0.000 0.279 38 c C 2.566 176.300 174.090 -0.594 0.000 1.321 38 c CA 1.202 57.023 56.329 -0.848 0.000 1.752 38 c CB -1.525 40.043 42.510 -1.570 0.000 1.959 38 c HN 0.528 nan 8.230 nan 0.000 0.500 39 N N 1.073 119.585 118.700 -0.313 0.000 2.244 39 N HA -0.038 4.701 4.740 -0.000 0.000 0.183 39 N C 1.774 177.178 175.510 -0.176 0.000 1.016 39 N CA 1.506 54.501 53.050 -0.091 0.000 0.866 39 N CB -0.362 38.149 38.487 0.040 0.000 0.980 39 N HN 0.546 nan 8.380 nan 0.000 0.430 40 A N 0.139 122.778 122.820 -0.301 0.000 1.970 40 A HA 0.016 4.335 4.320 -0.000 0.000 0.216 40 A C 2.409 179.754 177.584 -0.399 0.000 1.170 40 A CA 0.682 52.546 52.037 -0.288 0.000 0.645 40 A CB -0.484 18.321 19.000 -0.325 0.000 0.816 40 A HN 0.075 nan 8.150 nan 0.000 0.447 41 V N -0.334 119.198 119.914 -0.638 0.000 2.343 41 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 41 V C 2.582 178.507 176.094 -0.281 0.000 1.051 41 V CA 2.070 64.053 62.300 -0.529 0.000 1.036 41 V CB -0.655 30.783 31.823 -0.643 0.000 0.654 41 V HN 0.374 nan 8.190 nan 0.000 0.451 42 V N -0.100 119.682 119.914 -0.220 0.000 2.295 42 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 42 V C 2.461 178.505 176.094 -0.083 0.000 1.049 42 V CA 2.410 64.647 62.300 -0.106 0.000 1.024 42 V CB -0.577 31.224 31.823 -0.037 0.000 0.648 42 V HN 0.699 nan 8.190 nan 0.000 0.447 43 E N 0.722 120.868 120.200 -0.089 0.000 2.160 43 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 43 E C 1.965 178.528 176.600 -0.061 0.000 0.991 43 E CA 1.479 57.843 56.400 -0.058 0.000 0.810 43 E CB -0.151 29.523 29.700 -0.043 0.000 0.742 43 E HN 0.714 nan 8.360 nan 0.000 0.466 44 S N 0.081 115.726 115.700 -0.090 0.000 2.671 44 S HA -0.005 4.464 4.470 -0.000 0.000 0.220 44 S C 0.571 175.133 174.600 -0.064 0.000 0.951 44 S CA 0.410 58.566 58.200 -0.072 0.000 0.932 44 S CB -0.131 63.012 63.200 -0.094 0.000 0.777 44 S HN 0.436 nan 8.310 nan 0.000 0.508 45 N N 0.945 119.608 118.700 -0.062 0.000 2.735 45 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 45 N C 0.758 176.236 175.510 -0.054 0.000 1.083 45 N CA 1.255 54.276 53.050 -0.049 0.000 0.703 45 N CB -1.683 36.785 38.487 -0.033 0.000 1.005 45 N HN 1.250 nan 8.380 nan 0.000 0.550 46 G N -2.536 106.216 108.800 -0.079 0.000 2.143 46 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.249 46 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.249 46 G C 0.887 175.745 174.900 -0.071 0.000 0.981 46 G CA 1.283 46.336 45.100 -0.078 0.000 0.665 46 G HN 1.223 nan 8.290 nan 0.000 0.528 47 T N -2.344 112.167 114.554 -0.070 0.000 3.051 47 T HA 0.486 4.836 4.350 -0.000 0.000 0.255 47 T C 1.103 175.769 174.700 -0.056 0.000 1.085 47 T CA 0.739 62.808 62.100 -0.051 0.000 1.109 47 T CB 0.512 69.359 68.868 -0.035 0.000 0.921 47 T HN 0.844 nan 8.240 nan 0.000 0.488 48 L N 3.814 124.979 121.223 -0.097 0.000 2.349 48 L HA 0.550 4.890 4.340 -0.000 0.000 0.275 48 L C 0.134 176.954 176.870 -0.084 0.000 1.115 48 L CA 0.274 55.056 54.840 -0.098 0.000 0.820 48 L CB 0.981 42.912 42.059 -0.213 0.000 1.135 48 L HN 0.465 nan 8.230 nan 0.000 0.445 49 T N 2.114 116.678 114.554 0.017 0.000 2.888 49 T HA 0.548 4.898 4.350 -0.000 0.000 0.288 49 T C -0.658 174.156 174.700 0.190 0.000 1.063 49 T CA -0.952 61.201 62.100 0.089 0.000 1.010 49 T CB 1.000 69.886 68.868 0.030 0.000 1.214 49 T HN 0.585 nan 8.240 nan 0.000 0.533 50 L N 1.886 123.170 121.223 0.102 0.000 2.281 50 L HA 0.548 4.888 4.340 -0.000 0.000 0.285 50 L C 1.428 178.172 176.870 -0.210 0.000 1.074 50 L CA 0.365 55.079 54.840 -0.211 0.000 0.817 50 L CB 1.162 42.956 42.059 -0.442 0.000 1.168 50 L HN 0.928 nan 8.230 nan 0.000 0.434 51 S N 3.408 118.969 115.700 -0.233 0.000 2.341 51 S HA 0.097 4.567 4.470 -0.000 0.000 0.216 51 S C 0.124 174.644 174.600 -0.133 0.000 1.034 51 S CA 1.121 59.239 58.200 -0.138 0.000 0.964 51 S CB -0.180 62.947 63.200 -0.121 0.000 0.882 51 S HN 0.931 nan 8.310 nan 0.000 0.469 52 H N -3.121 115.780 119.070 -0.282 0.000 2.932 52 H HA 0.526 5.082 4.556 -0.000 0.000 0.307 52 H C -1.403 173.665 175.328 -0.433 0.000 1.391 52 H CA -1.167 54.691 56.048 -0.316 0.000 1.130 52 H CB -0.245 29.453 29.762 -0.107 0.000 1.836 52 H HN 0.113 nan 8.280 nan 0.000 0.522 53 F N 0.787 120.778 119.950 0.068 0.000 2.371 53 F HA 0.566 5.093 4.527 0.000 0.000 0.329 53 F C 1.515 177.359 175.800 0.074 0.000 1.107 53 F CA 1.301 59.285 58.000 -0.028 0.000 1.137 53 F CB 1.249 40.228 39.000 -0.034 0.000 1.214 53 F HN 1.158 nan 8.300 nan 0.000 0.536 54 G N 1.649 110.540 108.800 0.151 0.000 2.710 54 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.668 54 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.668 54 G C -1.012 173.913 174.900 0.042 0.000 1.320 54 G CA -1.188 43.974 45.100 0.104 0.000 0.860 54 G HN 0.601 nan 8.290 nan 0.000 0.538 55 K N -0.806 119.636 120.400 0.071 0.000 2.219 55 K HA 0.429 4.748 4.320 -0.000 0.000 0.258 55 K C 0.904 177.577 176.600 0.121 0.000 1.008 55 K CA -0.130 56.195 56.287 0.063 0.000 0.928 55 K CB 0.672 33.233 32.500 0.103 0.000 0.983 55 K HN 0.612 nan 8.250 nan 0.000 0.484 56 c N 0.000 118.629 118.600 0.048 0.000 2.653 56 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 56 c CA 0.000 56.378 56.329 0.082 0.000 1.963 56 c CB 0.000 42.519 42.510 0.015 0.000 2.134 56 c HN 0.000 nan 8.230 nan 0.000 0.568