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 1shi_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAcKcDDEGP DIRTAPLTGT VDLGScNAGW EKcASYYTII ADccRKKK 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 1 A HA 0.000 4.331 4.320 0.018 0.000 0.244 1 A C 0.000 177.567 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.038 19.000 0.062 0.000 0.831 2 A N 1.811 124.621 122.820 -0.017 0.000 2.598 2 A HA -0.112 4.385 4.320 -0.043 -0.203 0.239 2 A C 0.341 177.886 177.584 -0.065 0.000 1.032 2 A CA 0.699 52.715 52.037 -0.034 0.000 0.760 2 A CB 0.132 19.129 19.000 -0.005 0.000 0.946 2 A HN 0.025 8.175 8.150 0.000 0.000 0.512 3 c N -1.699 116.818 118.600 -0.137 0.000 3.722 3 c HA 0.238 4.781 4.570 -0.044 0.000 0.279 3 c C -0.680 173.344 174.090 -0.109 0.000 1.819 3 c CA -2.041 54.185 56.329 -0.172 0.000 1.744 3 c CB 0.607 42.737 42.510 -0.634 0.000 3.247 3 c HN 0.257 8.281 8.230 -0.133 0.126 0.549 4 K N -1.680 118.679 120.400 -0.069 0.000 0.820 4 K HA -0.405 4.064 4.320 -0.022 -0.162 0.789 4 K C -0.373 176.202 176.600 -0.042 0.000 2.208 4 K CA 0.969 57.235 56.287 -0.034 0.000 1.494 4 K CB 0.348 32.843 32.500 -0.009 0.000 2.681 4 K HN -0.418 7.795 8.250 -0.063 0.000 0.276 5 c N -0.830 117.761 118.600 -0.016 0.000 2.595 5 c HA -0.000 4.562 4.570 -0.013 0.000 0.384 5 c C 1.204 175.297 174.090 0.006 0.000 1.289 5 c CA -0.173 56.153 56.329 -0.006 0.000 2.372 5 c CB -0.021 42.492 42.510 0.005 0.000 2.593 5 c HN 0.270 8.495 8.230 -0.008 0.000 0.639 6 D N 3.138 123.549 120.400 0.018 0.000 2.228 6 D HA -0.166 4.505 4.640 0.051 0.000 0.203 6 D C -0.925 175.396 176.300 0.035 0.000 0.988 6 D CA 2.384 56.408 54.000 0.040 0.000 0.864 6 D CB 0.293 41.124 40.800 0.052 0.000 0.928 6 D HN 0.261 8.641 8.370 0.017 0.000 0.469 7 D N -4.897 115.518 120.400 0.026 0.000 3.361 7 D HA 0.075 4.729 4.640 0.023 0.000 0.246 7 D C -0.957 175.352 176.300 0.015 0.000 1.395 7 D CA -0.006 54.007 54.000 0.022 0.000 0.839 7 D CB -1.013 39.802 40.800 0.024 0.000 1.469 7 D HN -0.748 7.597 8.370 0.022 0.039 0.636 8 E N 0.525 120.732 120.200 0.012 0.000 2.478 8 E HA -0.030 4.323 4.350 0.006 0.000 0.194 8 E C -0.377 176.227 176.600 0.006 0.000 1.045 8 E CA 0.591 56.995 56.400 0.006 0.000 0.868 8 E CB 0.815 30.516 29.700 0.002 0.000 0.885 8 E HN 0.271 8.638 8.360 0.012 0.000 0.505 9 G N -1.872 106.933 108.800 0.009 0.000 2.324 9 G HA2 0.151 4.115 3.960 0.007 0.000 0.293 9 G HA3 0.151 4.114 3.960 0.006 0.000 0.293 9 G C -2.505 172.401 174.900 0.010 0.000 1.297 9 G CA -0.635 44.469 45.100 0.008 0.000 0.853 9 G HN -0.687 7.556 8.290 0.011 0.054 0.535 10 P HA 0.187 4.614 4.420 0.012 0.000 0.196 10 P C -0.628 176.678 177.300 0.010 0.000 1.166 10 P CA -0.090 63.016 63.100 0.010 0.000 0.854 10 P CB 0.286 31.991 31.700 0.008 0.000 0.701 11 D N -1.271 119.134 120.400 0.008 0.000 3.550 11 D HA -0.295 4.349 4.640 0.007 0.000 0.252 11 D C -0.525 175.781 176.300 0.010 0.000 1.942 11 D CA 1.423 55.428 54.000 0.008 0.000 1.092 11 D CB -0.213 40.592 40.800 0.008 0.000 0.849 11 D HN -0.076 8.299 8.370 0.007 0.000 1.010 12 I N -3.301 117.276 120.570 0.011 0.000 4.794 12 I HA -0.105 4.074 4.170 0.015 0.000 0.280 12 I C -0.391 175.734 176.117 0.013 0.000 1.007 12 I CA 0.865 62.172 61.300 0.013 0.000 1.549 12 I CB 0.320 38.327 38.000 0.012 0.000 2.266 12 I HN 0.205 8.421 8.210 0.010 0.000 0.639 13 R N -0.054 120.452 120.500 0.010 0.000 2.254 13 R HA 0.262 4.609 4.340 0.011 0.000 0.195 13 R C -0.142 176.164 176.300 0.009 0.000 0.957 13 R CA 1.038 57.144 56.100 0.010 0.000 1.024 13 R CB -0.085 30.220 30.300 0.008 0.000 0.952 13 R HN 0.098 8.373 8.270 0.009 0.000 0.484 14 T N -0.232 114.327 114.554 0.008 0.000 2.905 14 T HA 0.182 4.537 4.350 0.007 0.000 0.283 14 T C -2.198 172.507 174.700 0.007 0.000 1.031 14 T CA -2.094 60.010 62.100 0.007 0.000 1.002 14 T CB 1.733 70.604 68.868 0.005 0.000 1.200 14 T HN -0.524 7.685 8.240 0.008 0.036 0.560 15 A N 0.621 123.444 122.820 0.005 0.000 2.602 15 A HA 0.177 4.499 4.320 0.003 0.000 0.301 15 A C -2.493 175.091 177.584 0.001 0.000 0.972 15 A CA -0.118 51.922 52.037 0.004 0.000 0.704 15 A CB -0.208 18.796 19.000 0.006 0.000 1.264 15 A HN 0.147 8.299 8.150 0.004 0.000 0.410 16 P HA 0.069 4.486 4.420 -0.004 0.000 0.255 16 P C -1.038 176.259 177.300 -0.005 0.000 1.301 16 P CA -0.408 62.689 63.100 -0.005 0.000 0.817 16 P CB 0.479 32.175 31.700 -0.008 0.000 1.259 17 L N -1.905 119.316 121.223 -0.003 0.000 3.879 17 L HA -0.271 4.065 4.340 -0.006 0.000 0.481 17 L C -0.787 176.080 176.870 -0.005 0.000 1.232 17 L CA 0.665 55.502 54.840 -0.004 0.000 0.736 17 L CB -1.063 40.996 42.059 0.000 0.000 1.511 17 L HN -0.310 7.805 8.230 -0.001 0.114 0.830 18 T N -5.914 108.636 114.554 -0.008 0.000 3.324 18 T HA 0.013 4.356 4.350 -0.010 0.000 0.250 18 T C -0.012 174.690 174.700 0.003 0.000 1.059 18 T CA -0.332 61.763 62.100 -0.007 0.000 0.951 18 T CB 0.342 69.203 68.868 -0.011 0.000 1.030 18 T HN -0.178 8.057 8.240 -0.008 0.000 0.576 19 G N -0.530 108.267 108.800 -0.005 0.000 2.542 19 G HA2 0.291 4.257 3.960 0.012 0.000 0.311 19 G HA3 0.291 4.431 3.960 -0.086 -0.232 0.311 19 G C -1.827 173.062 174.900 -0.018 0.000 1.298 19 G CA -0.662 44.422 45.100 -0.026 0.000 0.973 19 G HN -0.564 7.625 8.290 -0.011 0.095 0.487 20 T N 5.168 119.729 114.554 0.013 0.000 2.881 20 T HA 0.366 4.704 4.350 -0.021 0.000 0.290 20 T C -2.041 172.558 174.700 -0.168 0.000 1.000 20 T CA -0.911 61.190 62.100 0.001 0.000 0.978 20 T CB 2.690 71.705 68.868 0.244 0.000 0.997 20 T HN 0.474 8.735 8.240 0.036 0.000 0.443 21 V N 5.852 125.653 119.914 -0.188 0.000 2.350 21 V HA 0.097 4.183 4.120 -0.247 -0.114 0.276 21 V C -0.936 175.062 176.094 -0.160 0.000 1.028 21 V CA -1.055 61.126 62.300 -0.198 0.000 0.860 21 V CB 0.871 32.622 31.823 -0.120 0.000 0.990 21 V HN 0.263 8.374 8.190 -0.131 0.000 0.453 22 D N 7.637 127.914 120.400 -0.204 0.000 2.381 22 D HA 0.079 4.618 4.640 -0.168 0.000 0.235 22 D C -0.900 175.321 176.300 -0.131 0.000 1.068 22 D CA -1.348 52.530 54.000 -0.204 0.000 0.832 22 D CB 1.418 42.014 40.800 -0.341 0.000 1.101 22 D HN 0.160 8.398 8.370 -0.220 0.000 0.515 23 L N 5.626 126.797 121.223 -0.088 0.000 2.678 23 L HA -0.241 4.070 4.340 -0.048 0.000 0.276 23 L C 0.868 177.700 176.870 -0.063 0.000 1.142 23 L CA 0.727 55.532 54.840 -0.058 0.000 0.961 23 L CB -1.832 40.203 42.059 -0.040 0.000 1.291 23 L HN 0.429 8.609 8.230 -0.082 0.000 0.476 24 G N 4.909 113.673 108.800 -0.058 0.000 1.937 24 G HA2 -0.062 3.879 3.960 -0.032 0.000 0.075 24 G HA3 -0.062 3.863 3.960 -0.060 0.000 0.075 24 G C -1.088 173.782 174.900 -0.050 0.000 2.264 24 G CA -0.012 45.058 45.100 -0.050 0.000 1.288 24 G HN 0.084 8.341 8.290 -0.054 0.000 0.396 25 S N -0.473 115.179 115.700 -0.080 0.000 2.578 25 S HA 0.062 4.500 4.470 -0.054 0.000 0.272 25 S C -0.806 173.717 174.600 -0.127 0.000 1.145 25 S CA -0.213 57.944 58.200 -0.071 0.000 0.835 25 S CB 0.837 64.016 63.200 -0.035 0.000 1.104 25 S HN -0.264 7.982 8.310 -0.107 0.000 0.458 26 c N 2.841 121.373 118.600 -0.114 0.000 2.745 26 c HA 0.146 4.529 4.570 -0.313 0.000 0.387 26 c C 0.026 174.041 174.090 -0.124 0.000 1.312 26 c CA 0.292 56.523 56.329 -0.164 0.000 2.204 26 c CB 0.946 43.422 42.510 -0.057 0.000 2.686 26 c HN 0.429 8.620 8.230 -0.065 0.000 0.705 27 N N -0.963 117.656 118.700 -0.136 0.000 2.697 27 N HA 0.155 4.893 4.740 -0.004 0.000 0.272 27 N C -1.526 174.070 175.510 0.143 0.000 1.381 27 N CA -0.517 52.524 53.050 -0.015 0.000 0.797 27 N CB 2.143 40.600 38.487 -0.051 0.000 1.523 27 N HN -0.011 8.225 8.380 -0.240 0.000 0.518 28 A N -1.170 121.732 122.820 0.138 0.000 2.475 28 A HA -0.020 4.381 4.320 0.135 0.000 0.239 28 A C 1.144 178.882 177.584 0.258 0.000 1.087 28 A CA 1.674 53.805 52.037 0.157 0.000 0.779 28 A CB -0.160 18.898 19.000 0.096 0.000 1.036 28 A HN 0.215 8.420 8.150 0.091 0.000 0.506 29 G N -1.325 107.568 108.800 0.155 0.000 2.162 29 G HA2 -0.385 3.564 3.960 -0.019 0.000 0.260 29 G HA3 -0.385 3.608 3.960 0.055 0.000 0.260 29 G C -0.915 173.936 174.900 -0.081 0.000 0.976 29 G CA 0.308 45.436 45.100 0.046 0.000 0.655 29 G HN 0.320 8.673 8.290 0.105 0.000 0.533 30 W N -2.500 118.796 121.300 -0.007 0.000 2.967 30 W HA 0.224 4.876 4.660 -0.013 0.000 0.342 30 W C -1.355 175.159 176.519 -0.008 0.000 1.162 30 W CA -1.236 56.103 57.345 -0.010 0.000 1.085 30 W CB 2.909 32.362 29.460 -0.013 0.000 1.460 30 W HN -0.840 7.459 8.180 0.306 0.064 0.584 31 E N -0.297 120.053 120.200 0.251 0.000 2.409 31 E HA 0.240 4.663 4.350 0.123 0.000 0.259 31 E C -0.925 175.758 176.600 0.139 0.000 0.932 31 E CA -1.005 55.477 56.400 0.137 0.000 0.809 31 E CB 2.754 32.490 29.700 0.060 0.000 1.341 31 E HN 0.139 8.593 8.360 0.334 0.106 0.405 32 K N 3.743 124.214 120.400 0.118 0.000 2.441 32 K HA -0.333 4.042 4.320 0.092 0.000 0.273 32 K C -0.206 176.438 176.600 0.074 0.000 1.090 32 K CA 1.898 58.239 56.287 0.090 0.000 1.158 32 K CB -0.369 32.175 32.500 0.074 0.000 0.847 32 K HN 0.347 8.665 8.250 0.113 0.000 0.483 33 c N 4.928 123.567 118.600 0.065 0.000 2.735 33 c HA 0.017 4.614 4.570 0.045 0.000 0.271 33 c C -1.239 172.877 174.090 0.044 0.000 1.281 33 c CA -0.520 55.837 56.329 0.047 0.000 1.719 33 c CB -0.017 42.515 42.510 0.036 0.000 2.024 33 c HN 0.112 8.381 8.230 0.065 0.000 0.566 34 A N -0.518 122.334 122.820 0.052 0.000 2.408 34 A HA 0.299 4.663 4.320 0.073 0.000 0.295 34 A C -1.217 176.436 177.584 0.113 0.000 1.040 34 A CA -1.001 51.082 52.037 0.077 0.000 0.707 34 A CB 2.243 21.289 19.000 0.077 0.000 1.235 34 A HN -0.821 7.359 8.150 0.050 0.000 0.418 35 S N 4.070 119.843 115.700 0.121 0.000 2.428 35 S HA -0.378 4.161 4.470 0.116 0.000 0.240 35 S C 0.021 174.784 174.600 0.271 0.000 1.036 35 S CA 2.639 60.925 58.200 0.143 0.000 1.009 35 S CB 0.267 63.530 63.200 0.104 0.000 0.803 35 S HN 0.514 8.884 8.310 0.100 0.000 0.486 36 Y N -4.330 116.012 120.300 0.070 0.000 3.017 36 Y HA 0.133 5.067 4.550 0.083 -0.334 0.267 36 Y C -1.841 174.174 175.900 0.193 0.000 1.967 36 Y CA -0.898 57.259 58.100 0.094 0.000 1.048 36 Y CB 1.240 39.737 38.460 0.061 0.000 2.447 36 Y HN -0.799 7.587 8.280 0.250 0.044 0.389 37 Y N -2.695 117.429 120.300 -0.294 0.000 2.166 37 Y HA -0.065 4.438 4.550 -0.077 0.000 0.071 37 Y C -2.175 173.600 175.900 -0.208 0.000 1.013 37 Y CA 0.402 58.370 58.100 -0.220 0.000 1.742 37 Y CB 0.782 39.084 38.460 -0.262 0.000 1.059 37 Y HN -0.248 7.784 8.280 -0.413 0.000 0.178 38 T N 0.332 114.362 114.554 -0.874 0.000 2.922 38 T HA 0.322 4.329 4.350 -0.571 0.000 0.281 38 T C 1.352 175.851 174.700 -0.335 0.000 1.005 38 T CA -2.592 59.087 62.100 -0.701 0.000 0.982 38 T CB 1.421 69.797 68.868 -0.819 0.000 1.158 38 T HN -0.249 7.600 8.240 -0.653 0.000 0.566 39 I N 2.328 122.809 120.570 -0.147 0.000 3.111 39 I HA -0.070 4.226 4.170 0.210 0.000 0.272 39 I C 0.037 176.161 176.117 0.011 0.000 1.268 39 I CA 1.794 63.113 61.300 0.032 0.000 1.467 39 I CB 0.268 38.275 38.000 0.012 0.000 1.087 39 I HN 0.381 8.481 8.210 -0.183 0.000 0.467 40 I N -1.444 119.074 120.570 -0.086 0.000 3.376 40 I HA 0.144 4.313 4.170 -0.001 0.000 0.326 40 I C -2.357 173.711 176.117 -0.082 0.000 1.538 40 I CA -1.316 59.954 61.300 -0.050 0.000 0.989 40 I CB 0.047 38.025 38.000 -0.037 0.000 1.413 40 I HN -0.902 7.149 8.210 -0.166 0.059 0.547 41 A N -2.755 119.965 122.820 -0.166 0.000 2.549 41 A HA 0.238 4.517 4.320 -0.069 0.000 0.291 41 A C -3.301 174.182 177.584 -0.169 0.000 1.034 41 A CA -0.159 51.824 52.037 -0.090 0.000 0.655 41 A CB 1.832 20.864 19.000 0.054 0.000 1.299 41 A HN -0.884 7.096 8.150 -0.284 0.000 0.427 42 D N -1.331 119.028 120.400 -0.069 0.000 2.636 42 D HA 0.382 4.878 4.640 -0.240 0.000 0.236 42 D C -1.509 174.731 176.300 -0.099 0.000 1.176 42 D CA -0.620 53.316 54.000 -0.106 0.000 1.081 42 D CB 3.719 44.465 40.800 -0.090 0.000 1.213 42 D HN 0.255 8.597 8.370 -0.048 0.000 0.633 43 c N -0.516 117.996 118.600 -0.146 0.000 3.140 43 c HA 0.367 4.941 4.570 -0.333 -0.204 0.374 43 c C -1.360 172.674 174.090 -0.094 0.000 1.055 43 c CA -0.613 55.561 56.329 -0.258 0.000 1.315 43 c CB -0.149 42.112 42.510 -0.415 0.000 1.732 43 c HN 0.400 8.585 8.230 -0.074 0.000 0.532 44 c N 3.576 122.143 118.600 -0.055 0.000 2.328 44 c HA 0.175 4.874 4.570 0.097 -0.071 0.378 44 c C -1.560 172.711 174.090 0.302 0.000 1.249 44 c CA -0.733 55.664 56.329 0.113 0.000 2.204 44 c CB 4.065 46.626 42.510 0.086 0.000 2.218 44 c HN 0.554 8.702 8.230 -0.136 0.000 0.564 45 R N 0.833 121.551 120.500 0.363 0.000 2.358 45 R HA 0.279 4.761 4.340 0.235 0.000 0.309 45 R C -1.449 174.872 176.300 0.035 0.000 1.026 45 R CA -1.452 54.780 56.100 0.220 0.000 0.909 45 R CB 2.103 32.446 30.300 0.072 0.000 1.153 45 R HN 0.058 8.398 8.270 0.322 0.124 0.515 46 K N 6.303 126.395 120.400 -0.513 0.000 2.036 46 K HA -0.320 2.807 4.320 -1.988 0.000 0.246 46 K C -0.291 175.930 176.600 -0.631 0.000 1.148 46 K CA 0.906 56.309 56.287 -1.473 0.000 1.200 46 K CB -0.890 30.434 32.500 -1.961 0.000 0.964 46 K HN 0.475 8.552 8.250 -0.289 0.000 0.364 47 K N 1.607 121.773 120.400 -0.390 0.000 5.502 47 K HA -0.459 3.778 4.320 -0.138 0.000 0.379 47 K C -0.989 175.509 176.600 -0.170 0.000 0.908 47 K CA 1.115 57.272 56.287 -0.218 0.000 1.130 47 K CB -1.775 30.590 32.500 -0.224 0.000 1.893 47 K HN 0.253 8.300 8.250 -0.337 0.001 0.379 48 K N 0.000 120.336 120.400 -0.107 0.000 2.780 48 K HA 0.000 4.289 4.320 -0.051 0.000 0.191 48 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 48 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 48 K HN 0.000 8.202 8.250 -0.080 0.000 0.543