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 2e75_1_H DATA FIRST_RESID 1 DATA SEQUENCE MEIDVLGWVA LLVVFTWSIA MVVWGRNGL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 E N -2.182 118.036 120.200 0.030 0.000 2.634 2 E HA 0.152 4.502 4.350 0.000 0.000 0.129 2 E C 0.719 177.338 176.600 0.032 0.000 0.836 2 E CA -0.103 56.320 56.400 0.039 0.000 1.403 2 E CB -0.655 29.064 29.700 0.033 0.000 0.980 2 E HN 0.156 nan 8.360 nan 0.000 0.456 3 I N 1.716 122.298 120.570 0.020 0.000 2.163 3 I HA -0.206 3.964 4.170 0.000 0.000 0.243 3 I C 1.263 177.389 176.117 0.015 0.000 1.085 3 I CA 1.776 63.081 61.300 0.009 0.000 1.347 3 I CB -0.193 37.808 38.000 0.000 0.000 1.044 3 I HN 0.083 nan 8.210 nan 0.000 0.408 4 D N -0.139 120.277 120.400 0.027 0.000 2.263 4 D HA -0.214 4.426 4.640 0.000 0.000 0.193 4 D C 2.234 178.611 176.300 0.127 0.000 1.013 4 D CA 1.793 55.829 54.000 0.060 0.000 0.892 4 D CB -0.263 40.591 40.800 0.091 0.000 0.909 4 D HN 0.336 nan 8.370 nan 0.000 0.449 5 V N 0.109 120.091 119.914 0.114 0.000 2.326 5 V HA -0.071 4.049 4.120 0.000 0.000 0.238 5 V C 2.579 178.747 176.094 0.123 0.000 1.038 5 V CA 0.398 62.793 62.300 0.158 0.000 1.032 5 V CB -0.401 31.486 31.823 0.107 0.000 0.675 5 V HN 0.220 nan 8.190 nan 0.000 0.467 6 L N 0.365 121.628 121.223 0.066 0.000 2.143 6 L HA -0.379 3.961 4.340 0.000 0.000 0.231 6 L C 2.323 179.206 176.870 0.021 0.000 1.106 6 L CA 2.525 57.387 54.840 0.037 0.000 0.827 6 L CB -1.223 40.843 42.059 0.012 0.000 0.915 6 L HN 0.555 nan 8.230 nan 0.000 0.448 7 G N -0.995 107.796 108.800 -0.016 0.000 2.812 7 G HA2 -0.359 3.601 3.960 0.000 0.000 0.218 7 G HA3 -0.359 3.601 3.960 0.000 0.000 0.218 7 G C 0.921 175.709 174.900 -0.187 0.000 1.287 7 G CA 1.294 46.314 45.100 -0.133 0.000 0.796 7 G HN 0.539 nan 8.290 nan 0.000 0.649 8 W N 0.404 121.704 121.300 0.000 0.000 2.302 8 W HA -0.129 4.531 4.660 0.000 0.000 0.320 8 W C 2.898 179.420 176.519 0.006 0.000 1.241 8 W CA 1.409 58.753 57.345 -0.001 0.000 1.264 8 W CB -1.171 28.285 29.460 -0.006 0.000 1.154 8 W HN 0.088 nan 8.180 nan 0.000 0.483 9 V N 1.000 121.064 119.914 0.250 0.000 2.252 9 V HA -0.447 3.673 4.120 0.000 0.000 0.255 9 V C 2.329 178.485 176.094 0.104 0.000 1.071 9 V CA 2.616 65.006 62.300 0.149 0.000 1.050 9 V CB -1.760 30.124 31.823 0.101 0.000 0.654 9 V HN 0.348 nan 8.190 nan 0.000 0.448 10 A N -0.880 121.972 122.820 0.052 0.000 1.972 10 A HA -0.175 4.145 4.320 0.000 0.000 0.219 10 A C 2.106 179.725 177.584 0.058 0.000 1.169 10 A CA 2.052 54.106 52.037 0.028 0.000 0.635 10 A CB -0.504 18.487 19.000 -0.015 0.000 0.810 10 A HN 0.501 nan 8.150 nan 0.000 0.446 11 L N 0.070 121.327 121.223 0.056 0.000 1.955 11 L HA -0.168 4.172 4.340 0.000 0.000 0.213 11 L C 2.293 179.260 176.870 0.161 0.000 1.072 11 L CA 2.150 57.042 54.840 0.087 0.000 0.755 11 L CB -0.817 41.297 42.059 0.090 0.000 0.888 11 L HN 0.402 nan 8.230 nan 0.000 0.432 12 L N -1.123 120.204 121.223 0.173 0.000 1.963 12 L HA -0.287 4.053 4.340 0.000 0.000 0.220 12 L C 2.412 179.426 176.870 0.240 0.000 1.076 12 L CA 2.168 57.129 54.840 0.202 0.000 0.772 12 L CB -1.641 40.512 42.059 0.158 0.000 0.892 12 L HN 0.225 nan 8.230 nan 0.000 0.435 13 V N 0.182 120.195 119.914 0.164 0.000 2.233 13 V HA -0.340 3.780 4.120 0.000 0.000 0.252 13 V C 2.568 178.790 176.094 0.212 0.000 1.063 13 V CA 2.453 64.843 62.300 0.149 0.000 1.032 13 V CB -1.458 30.398 31.823 0.053 0.000 0.645 13 V HN 0.484 nan 8.190 nan 0.000 0.446 14 V N -1.398 118.633 119.914 0.194 0.000 2.252 14 V HA -0.332 3.788 4.120 0.000 0.000 0.249 14 V C 2.297 178.542 176.094 0.252 0.000 1.056 14 V CA 2.494 64.936 62.300 0.237 0.000 1.022 14 V CB -1.477 30.453 31.823 0.177 0.000 0.641 14 V HN 0.408 nan 8.190 nan 0.000 0.445 15 F N 2.089 122.114 119.950 0.124 0.000 2.111 15 F HA -0.247 4.280 4.527 0.000 0.000 0.300 15 F C 2.336 178.206 175.800 0.116 0.000 1.088 15 F CA 2.575 60.638 58.000 0.106 0.000 1.243 15 F CB -0.849 38.207 39.000 0.093 0.000 0.996 15 F HN 0.191 nan 8.300 nan 0.000 0.483 16 T N -0.193 114.451 114.554 0.150 0.000 2.698 16 T HA -0.244 4.106 4.350 0.000 0.000 0.260 16 T C 1.674 176.423 174.700 0.081 0.000 1.044 16 T CA 1.335 63.478 62.100 0.073 0.000 1.149 16 T CB -0.851 68.143 68.868 0.211 0.000 0.864 16 T HN 0.634 nan 8.240 nan 0.000 0.419 17 W N 1.626 122.918 121.300 -0.014 0.000 2.632 17 W HA -0.058 4.602 4.660 0.000 0.000 0.248 17 W C 1.715 178.232 176.519 -0.003 0.000 1.259 17 W CA 0.200 57.550 57.345 0.009 0.000 1.288 17 W CB 0.029 29.507 29.460 0.030 0.000 1.136 17 W HN 0.244 nan 8.180 nan 0.000 0.640 18 S N 0.689 116.365 115.700 -0.039 0.000 2.297 18 S HA -0.055 4.415 4.470 0.000 0.000 0.200 18 S C 1.799 176.277 174.600 -0.203 0.000 1.011 18 S CA 0.925 59.042 58.200 -0.137 0.000 0.938 18 S CB -0.592 62.562 63.200 -0.075 0.000 0.924 18 S HN 0.125 nan 8.310 nan 0.000 0.504 19 I N 2.367 122.802 120.570 -0.225 0.000 2.181 19 I HA -0.398 3.772 4.170 0.000 0.000 0.240 19 I C 2.558 178.579 176.117 -0.159 0.000 1.006 19 I CA 1.615 62.794 61.300 -0.200 0.000 1.284 19 I CB -1.091 36.759 38.000 -0.249 0.000 0.990 19 I HN 0.346 nan 8.210 nan 0.000 0.408 20 A N 0.572 123.292 122.820 -0.166 0.000 1.885 20 A HA -0.363 3.957 4.320 0.000 0.000 0.215 20 A C 2.247 179.698 177.584 -0.221 0.000 1.255 20 A CA 2.817 54.744 52.037 -0.183 0.000 0.692 20 A CB -1.001 17.877 19.000 -0.202 0.000 0.842 20 A HN 0.418 nan 8.150 nan 0.000 0.465 21 M N -0.940 118.394 119.600 -0.445 0.000 2.116 21 M HA -0.173 4.307 4.480 0.000 0.000 0.255 21 M C 2.038 178.233 176.300 -0.175 0.000 1.075 21 M CA 1.795 56.897 55.300 -0.331 0.000 1.087 21 M CB -0.772 31.535 32.600 -0.488 0.000 1.340 21 M HN 0.236 nan 8.290 nan 0.000 0.402 22 V N -1.250 118.566 119.914 -0.163 0.000 2.255 22 V HA -0.288 3.832 4.120 0.000 0.000 0.247 22 V C 2.196 178.251 176.094 -0.065 0.000 1.051 22 V CA 1.866 64.100 62.300 -0.111 0.000 1.018 22 V CB -0.528 31.236 31.823 -0.098 0.000 0.641 22 V HN 0.329 nan 8.190 nan 0.000 0.445 23 V N -1.349 118.540 119.914 -0.041 0.000 2.229 23 V HA -0.263 3.857 4.120 0.000 0.000 0.243 23 V C 2.051 178.202 176.094 0.096 0.000 1.042 23 V CA 2.164 64.468 62.300 0.007 0.000 1.000 23 V CB -0.970 30.857 31.823 0.008 0.000 0.637 23 V HN 0.792 nan 8.190 nan 0.000 0.446 24 W N 1.662 122.884 121.300 -0.130 0.000 2.231 24 W HA -0.300 4.360 4.660 0.000 0.000 0.315 24 W C 2.175 178.636 176.519 -0.097 0.000 1.283 24 W CA 2.159 59.434 57.345 -0.116 0.000 1.303 24 W CB -1.079 28.287 29.460 -0.156 0.000 1.124 24 W HN 0.297 nan 8.180 nan 0.000 0.516 25 G N -0.050 108.699 108.800 -0.085 0.000 2.448 25 G HA2 -0.154 3.806 3.960 0.000 0.000 0.218 25 G HA3 -0.154 3.806 3.960 0.000 0.000 0.218 25 G C 1.360 176.172 174.900 -0.147 0.000 1.135 25 G CA 0.875 45.822 45.100 -0.256 0.000 0.784 25 G HN 0.397 nan 8.290 nan 0.000 0.543 26 R N -0.490 119.973 120.500 -0.063 0.000 2.637 26 R HA 0.154 4.494 4.340 0.000 0.000 0.446 26 R C -0.281 176.017 176.300 -0.004 0.000 1.024 26 R CA -0.323 55.752 56.100 -0.041 0.000 1.080 26 R CB -0.953 29.321 30.300 -0.044 0.000 1.421 26 R HN 0.123 nan 8.270 nan 0.000 0.593 27 N N 0.586 119.306 118.700 0.033 0.000 2.667 27 N HA -0.167 4.573 4.740 0.000 0.000 0.263 27 N C -0.272 175.256 175.510 0.030 0.000 1.038 27 N CA 1.335 54.419 53.050 0.056 0.000 0.749 27 N CB -1.033 37.479 38.487 0.042 0.000 0.892 27 N HN 0.687 nan 8.380 nan 0.000 0.546 28 G N -0.765 108.050 108.800 0.024 0.000 2.932 28 G HA2 0.686 4.647 3.960 0.000 0.000 0.283 28 G HA3 0.686 4.647 3.960 0.000 0.000 0.283 28 G C 0.217 175.116 174.900 -0.002 0.000 1.336 28 G CA -0.698 44.404 45.100 0.004 0.000 1.056 28 G HN 0.090 nan 8.290 nan 0.000 0.522 29 L N 0.000 121.219 121.223 -0.007 0.000 0.000 29 L HA 0.000 4.340 4.340 0.000 0.000 0.000 29 L CA 0.000 54.837 54.840 -0.006 0.000 0.000 29 L CB 0.000 42.057 42.059 -0.003 0.000 0.000 29 L HN 0.000 nan 8.230 nan 0.000 0.000