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 1ovr_1_B DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKLE LQLIKQYREA LEYVKLPVLA KILEDEEKHI EWLETILG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.285 176.300 -0.025 0.000 2.045 1 D CA 0.000 53.983 54.000 -0.029 0.000 0.868 1 D CB 0.000 40.818 40.800 0.029 0.000 0.688 2 Y N 1.619 121.925 120.300 0.010 0.000 2.256 2 Y HA 0.043 4.592 4.550 -0.001 0.000 0.288 2 Y C 1.977 177.885 175.900 0.014 0.000 1.155 2 Y CA 1.074 59.180 58.100 0.011 0.000 1.203 2 Y CB -0.733 37.732 38.460 0.009 0.000 0.980 2 Y HN 0.009 nan 8.280 nan 0.000 0.530 3 L N 0.111 120.894 121.223 -0.732 0.000 2.072 3 L HA -0.104 4.235 4.340 -0.001 0.000 0.205 3 L C 2.811 179.554 176.870 -0.211 0.000 1.079 3 L CA 1.276 55.780 54.840 -0.560 0.000 0.752 3 L CB -0.389 41.306 42.059 -0.607 0.000 0.906 3 L HN 0.169 nan 8.230 nan 0.000 0.436 4 R N -0.510 119.897 120.500 -0.156 0.000 2.120 4 R HA -0.155 4.184 4.340 -0.001 0.000 0.234 4 R C 2.228 178.508 176.300 -0.033 0.000 1.123 4 R CA 0.968 57.026 56.100 -0.070 0.000 0.975 4 R CB -0.065 30.206 30.300 -0.048 0.000 0.866 4 R HN 0.300 nan 8.270 nan 0.000 0.446 5 E N 0.690 120.879 120.200 -0.020 0.000 2.047 5 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 5 E C 2.086 178.699 176.600 0.022 0.000 0.987 5 E CA 1.048 57.458 56.400 0.017 0.000 0.799 5 E CB -0.077 29.652 29.700 0.048 0.000 0.752 5 E HN 0.292 nan 8.360 nan 0.000 0.449 6 L N 0.606 121.842 121.223 0.022 0.000 2.012 6 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 6 L C 2.608 179.492 176.870 0.023 0.000 1.073 6 L CA 0.687 55.547 54.840 0.032 0.000 0.748 6 L CB -0.583 41.498 42.059 0.036 0.000 0.891 6 L HN 0.173 nan 8.230 nan 0.000 0.431 7 L N 0.951 122.176 121.223 0.005 0.000 1.963 7 L HA -0.284 4.055 4.340 -0.001 0.000 0.220 7 L C 2.652 179.532 176.870 0.016 0.000 1.076 7 L CA 2.462 57.308 54.840 0.009 0.000 0.772 7 L CB -0.838 41.218 42.059 -0.006 0.000 0.892 7 L HN 0.301 nan 8.230 nan 0.000 0.435 8 K N -1.121 119.285 120.400 0.011 0.000 2.218 8 K HA -0.220 4.100 4.320 -0.001 0.000 0.205 8 K C 1.788 178.401 176.600 0.022 0.000 1.046 8 K CA 1.852 58.147 56.287 0.014 0.000 0.933 8 K CB -0.484 32.023 32.500 0.012 0.000 0.728 8 K HN 0.316 nan 8.250 nan 0.000 0.454 9 L N 0.952 122.192 121.223 0.029 0.000 2.492 9 L HA 0.091 4.431 4.340 -0.001 0.000 0.223 9 L C 1.666 178.566 176.870 0.050 0.000 1.132 9 L CA 1.357 56.220 54.840 0.037 0.000 0.850 9 L CB -0.100 41.983 42.059 0.040 0.000 0.966 9 L HN 0.256 nan 8.230 nan 0.000 0.454 10 E N -1.110 119.122 120.200 0.052 0.000 2.201 10 E HA 0.050 4.399 4.350 -0.001 0.000 0.193 10 E C 2.191 178.825 176.600 0.057 0.000 0.957 10 E CA 0.384 56.827 56.400 0.072 0.000 0.858 10 E CB 0.178 29.921 29.700 0.071 0.000 0.816 10 E HN 0.387 nan 8.360 nan 0.000 0.475 11 L N 1.093 122.338 121.223 0.038 0.000 2.093 11 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 11 L C 2.500 179.389 176.870 0.032 0.000 1.085 11 L CA 1.220 56.077 54.840 0.028 0.000 0.755 11 L CB -0.331 41.737 42.059 0.017 0.000 0.904 11 L HN 0.094 nan 8.230 nan 0.000 0.435 12 Q N -0.551 119.268 119.800 0.032 0.000 2.167 12 Q HA -0.199 4.140 4.340 -0.001 0.000 0.202 12 Q C 2.211 178.233 176.000 0.036 0.000 0.970 12 Q CA 1.001 56.820 55.803 0.027 0.000 0.855 12 Q CB -0.135 28.615 28.738 0.019 0.000 0.911 12 Q HN 0.327 nan 8.270 nan 0.000 0.438 13 L N 0.601 121.862 121.223 0.063 0.000 2.093 13 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 13 L C 2.079 179.050 176.870 0.169 0.000 1.085 13 L CA 1.243 56.146 54.840 0.105 0.000 0.755 13 L CB -0.258 41.901 42.059 0.167 0.000 0.904 13 L HN 0.193 nan 8.230 nan 0.000 0.435 14 I N -0.688 119.959 120.570 0.128 0.000 2.286 14 I HA -0.313 3.857 4.170 -0.001 0.000 0.248 14 I C 2.525 178.705 176.117 0.104 0.000 1.115 14 I CA 1.348 62.722 61.300 0.123 0.000 1.392 14 I CB -0.214 37.811 38.000 0.041 0.000 1.065 14 I HN 0.249 nan 8.210 nan 0.000 0.418 15 K N -0.016 120.420 120.400 0.060 0.000 2.217 15 K HA -0.171 4.148 4.320 -0.001 0.000 0.202 15 K C 1.833 178.454 176.600 0.035 0.000 1.051 15 K CA 1.105 57.414 56.287 0.036 0.000 0.952 15 K CB 0.118 32.631 32.500 0.021 0.000 0.736 15 K HN 0.387 nan 8.250 nan 0.000 0.453 16 Q N -0.713 119.103 119.800 0.026 0.000 2.163 16 Q HA -0.063 4.276 4.340 -0.001 0.000 0.198 16 Q C 1.937 177.915 176.000 -0.037 0.000 0.954 16 Q CA 1.046 56.832 55.803 -0.029 0.000 0.851 16 Q CB -0.319 28.359 28.738 -0.100 0.000 0.928 16 Q HN 0.407 nan 8.270 nan 0.000 0.459 17 Y N 1.059 121.360 120.300 0.001 0.000 2.224 17 Y HA -0.161 4.389 4.550 0.000 0.000 0.289 17 Y C 2.623 178.519 175.900 -0.007 0.000 1.146 17 Y CA 1.240 59.338 58.100 -0.004 0.000 1.182 17 Y CB 0.069 38.518 38.460 -0.019 0.000 0.983 17 Y HN 0.052 nan 8.280 nan 0.000 0.524 18 R N -0.018 120.565 120.500 0.137 0.000 2.073 18 R HA -0.196 4.143 4.340 -0.001 0.000 0.234 18 R C 2.103 178.418 176.300 0.026 0.000 1.134 18 R CA 1.665 57.799 56.100 0.057 0.000 0.952 18 R CB -0.300 30.018 30.300 0.030 0.000 0.850 18 R HN 0.359 nan 8.270 nan 0.000 0.433 19 E N -0.232 119.989 120.200 0.035 0.000 2.333 19 E HA -0.143 4.206 4.350 -0.001 0.000 0.198 19 E C 1.509 178.166 176.600 0.096 0.000 1.007 19 E CA 0.768 57.194 56.400 0.042 0.000 0.845 19 E CB 0.150 29.890 29.700 0.067 0.000 0.766 19 E HN 0.386 nan 8.360 nan 0.000 0.507 20 A N 0.354 123.229 122.820 0.091 0.000 1.887 20 A HA 0.014 4.333 4.320 -0.001 0.000 0.212 20 A C 1.877 179.517 177.584 0.092 0.000 1.198 20 A CA 0.191 52.309 52.037 0.135 0.000 0.628 20 A CB -0.307 18.747 19.000 0.090 0.000 0.847 20 A HN 0.231 nan 8.150 nan 0.000 0.449 21 L N 0.047 121.300 121.223 0.051 0.000 2.740 21 L HA -0.153 4.186 4.340 -0.001 0.000 0.242 21 L C 1.998 178.830 176.870 -0.062 0.000 1.175 21 L CA 0.785 55.632 54.840 0.013 0.000 0.859 21 L CB -0.448 41.620 42.059 0.015 0.000 0.992 21 L HN 0.557 nan 8.230 nan 0.000 0.454 22 E N -1.052 119.055 120.200 -0.154 0.000 2.102 22 E HA -0.105 4.244 4.350 -0.001 0.000 0.190 22 E C 1.472 177.825 176.600 -0.412 0.000 0.971 22 E CA 0.872 57.049 56.400 -0.372 0.000 0.821 22 E CB 0.176 29.490 29.700 -0.644 0.000 0.777 22 E HN 0.479 nan 8.360 nan 0.000 0.460 23 Y N -1.028 119.275 120.300 0.005 0.000 2.507 23 Y HA 0.225 4.775 4.550 -0.000 0.000 0.263 23 Y C 0.255 176.157 175.900 0.005 0.000 1.093 23 Y CA -0.245 57.857 58.100 0.003 0.000 1.285 23 Y CB 1.045 39.505 38.460 0.000 0.000 1.115 23 Y HN -0.209 nan 8.280 nan 0.000 0.533 24 V N 1.061 121.054 119.914 0.131 0.000 2.638 24 V HA 0.288 4.408 4.120 -0.001 0.000 0.306 24 V C -0.343 175.781 176.094 0.050 0.000 1.052 24 V CA -1.357 60.996 62.300 0.089 0.000 0.885 24 V CB 2.150 34.031 31.823 0.096 0.000 0.999 24 V HN 0.027 nan 8.190 nan 0.000 0.424 25 K N 4.572 124.993 120.400 0.036 0.000 3.045 25 K HA 0.376 4.695 4.320 -0.001 0.000 0.214 25 K C -0.504 176.109 176.600 0.021 0.000 1.213 25 K CA -0.402 55.897 56.287 0.021 0.000 1.111 25 K CB 0.850 33.356 32.500 0.010 0.000 1.454 25 K HN 0.639 nan 8.250 nan 0.000 0.498 26 L N -1.620 119.621 121.223 0.030 0.000 2.290 26 L HA 0.357 4.696 4.340 -0.001 0.000 0.284 26 L C -1.893 174.988 176.870 0.018 0.000 1.078 26 L CA -1.204 53.651 54.840 0.026 0.000 0.815 26 L CB 0.953 43.032 42.059 0.034 0.000 1.162 26 L HN -0.028 nan 8.230 nan 0.000 0.435 27 P HA -0.282 nan 4.420 nan 0.000 0.219 27 P C 1.778 179.072 177.300 -0.009 0.000 1.161 27 P CA 1.957 65.055 63.100 -0.002 0.000 0.909 27 P CB 0.044 31.743 31.700 -0.002 0.000 0.793 28 V N -0.798 119.115 119.914 -0.001 0.000 2.332 28 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 28 V C 2.117 178.200 176.094 -0.019 0.000 1.055 28 V CA 1.775 64.071 62.300 -0.006 0.000 1.038 28 V CB -1.193 30.638 31.823 0.014 0.000 0.651 28 V HN -0.001 nan 8.190 nan 0.000 0.450 29 L N 0.438 121.671 121.223 0.017 0.000 1.970 29 L HA -0.130 4.209 4.340 -0.001 0.000 0.212 29 L C 2.990 179.820 176.870 -0.068 0.000 1.071 29 L CA 1.984 56.841 54.840 0.028 0.000 0.751 29 L CB -1.267 40.867 42.059 0.125 0.000 0.889 29 L HN 0.448 nan 8.230 nan 0.000 0.432 30 A N 0.149 122.945 122.820 -0.040 0.000 1.997 30 A HA -0.278 4.041 4.320 -0.001 0.000 0.221 30 A C 2.307 179.827 177.584 -0.107 0.000 1.172 30 A CA 2.149 54.147 52.037 -0.065 0.000 0.645 30 A CB -0.465 18.511 19.000 -0.040 0.000 0.813 30 A HN 0.417 nan 8.150 nan 0.000 0.454 31 K N -0.761 119.577 120.400 -0.103 0.000 2.031 31 K HA 0.042 4.361 4.320 -0.001 0.000 0.205 31 K C 1.793 178.278 176.600 -0.191 0.000 1.049 31 K CA 1.425 57.642 56.287 -0.117 0.000 0.939 31 K CB -0.306 32.148 32.500 -0.077 0.000 0.717 31 K HN 0.534 nan 8.250 nan 0.000 0.438 32 I N 1.364 121.780 120.570 -0.258 0.000 2.394 32 I HA -0.249 3.920 4.170 -0.001 0.000 0.251 32 I C 2.265 178.052 176.117 -0.550 0.000 1.136 32 I CA 0.860 61.901 61.300 -0.431 0.000 1.425 32 I CB -0.150 37.494 38.000 -0.592 0.000 1.079 32 I HN 0.158 nan 8.210 nan 0.000 0.425 33 L N 0.791 121.738 121.223 -0.460 0.000 2.046 33 L HA -0.247 4.092 4.340 -0.001 0.000 0.208 33 L C 2.689 179.382 176.870 -0.294 0.000 1.077 33 L CA 1.857 56.491 54.840 -0.344 0.000 0.747 33 L CB -0.364 41.582 42.059 -0.188 0.000 0.896 33 L HN 0.382 nan 8.230 nan 0.000 0.432 34 E N -0.197 119.848 120.200 -0.257 0.000 2.110 34 E HA -0.258 4.091 4.350 -0.001 0.000 0.193 34 E C 1.531 177.944 176.600 -0.312 0.000 0.988 34 E CA 1.635 57.898 56.400 -0.228 0.000 0.804 34 E CB -0.023 29.578 29.700 -0.165 0.000 0.745 34 E HN 0.407 nan 8.360 nan 0.000 0.458 35 D N 0.954 121.125 120.400 -0.382 0.000 2.084 35 D HA -0.171 4.468 4.640 -0.001 0.000 0.194 35 D C 1.936 177.671 176.300 -0.941 0.000 0.990 35 D CA 1.252 54.902 54.000 -0.584 0.000 0.826 35 D CB -0.300 40.200 40.800 -0.500 0.000 0.971 35 D HN 0.261 nan 8.370 nan 0.000 0.453 36 E N 1.081 120.830 120.200 -0.751 0.000 2.048 36 E HA -0.227 4.122 4.350 -0.001 0.000 0.202 36 E C 2.088 178.477 176.600 -0.351 0.000 1.021 36 E CA 1.005 57.093 56.400 -0.520 0.000 0.825 36 E CB -0.457 29.081 29.700 -0.270 0.000 0.756 36 E HN 0.477 nan 8.360 nan 0.000 0.454 37 E N 0.962 120.984 120.200 -0.297 0.000 2.048 37 E HA -0.219 4.130 4.350 -0.001 0.000 0.202 37 E C 2.188 178.600 176.600 -0.315 0.000 1.021 37 E CA 1.504 57.764 56.400 -0.233 0.000 0.825 37 E CB -0.087 29.497 29.700 -0.192 0.000 0.756 37 E HN 0.127 nan 8.360 nan 0.000 0.454 38 K N -0.054 120.084 120.400 -0.437 0.000 2.015 38 K HA -0.237 4.083 4.320 -0.001 0.000 0.216 38 K C 2.048 178.071 176.600 -0.961 0.000 1.052 38 K CA 1.928 57.807 56.287 -0.681 0.000 0.937 38 K CB -0.382 31.695 32.500 -0.704 0.000 0.719 38 K HN 0.424 nan 8.250 nan 0.000 0.446 39 H N -0.523 118.071 119.070 -0.794 0.000 2.457 39 H HA -0.105 4.451 4.556 -0.001 0.000 0.297 39 H C 2.087 177.255 175.328 -0.268 0.000 1.092 39 H CA 0.940 56.666 56.048 -0.537 0.000 1.309 39 H CB 0.040 29.667 29.762 -0.225 0.000 1.382 39 H HN 0.179 nan 8.280 nan 0.000 0.535 40 I N 0.391 120.894 120.570 -0.111 0.000 2.716 40 I HA -0.138 4.031 4.170 -0.001 0.000 0.259 40 I C 2.061 178.151 176.117 -0.046 0.000 1.172 40 I CA 0.720 61.993 61.300 -0.044 0.000 1.478 40 I CB 0.082 38.054 38.000 -0.047 0.000 1.104 40 I HN 0.250 nan 8.210 nan 0.000 0.439 41 E N 0.106 120.228 120.200 -0.131 0.000 2.047 41 E HA -0.210 4.139 4.350 -0.001 0.000 0.191 41 E C 1.998 178.678 176.600 0.133 0.000 0.987 41 E CA 1.246 57.621 56.400 -0.042 0.000 0.799 41 E CB -0.117 29.528 29.700 -0.092 0.000 0.752 41 E HN 0.456 nan 8.360 nan 0.000 0.449 42 W N 1.070 122.388 121.300 0.030 0.000 2.335 42 W HA -0.119 4.539 4.660 -0.003 0.000 0.311 42 W C 2.098 178.618 176.519 0.003 0.000 1.213 42 W CA 0.581 57.937 57.345 0.018 0.000 1.274 42 W CB -1.144 28.332 29.460 0.026 0.000 1.148 42 W HN 0.113 nan 8.180 nan 0.000 0.498 43 L N -0.088 121.285 121.223 0.250 0.000 2.131 43 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 43 L C 2.313 179.225 176.870 0.070 0.000 1.092 43 L CA 1.402 56.313 54.840 0.119 0.000 0.759 43 L CB -0.664 41.439 42.059 0.074 0.000 0.903 43 L HN 0.041 nan 8.230 nan 0.000 0.435 44 E N -0.492 119.751 120.200 0.073 0.000 2.006 44 E HA -0.179 4.171 4.350 -0.001 0.000 0.192 44 E C 2.026 178.656 176.600 0.051 0.000 0.993 44 E CA 1.831 58.258 56.400 0.045 0.000 0.808 44 E CB -0.131 29.591 29.700 0.036 0.000 0.764 44 E HN 0.372 nan 8.360 nan 0.000 0.449 45 T N 1.766 116.367 114.554 0.079 0.000 2.594 45 T HA -0.260 4.089 4.350 -0.001 0.000 0.266 45 T C 1.959 176.685 174.700 0.043 0.000 1.070 45 T CA 1.871 64.012 62.100 0.068 0.000 1.166 45 T CB -0.530 68.399 68.868 0.102 0.000 0.862 45 T HN 0.137 nan 8.240 nan 0.000 0.436 46 I N 0.538 121.136 120.570 0.047 0.000 2.248 46 I HA -0.115 4.054 4.170 -0.001 0.000 0.248 46 I C 1.470 177.585 176.117 -0.004 0.000 1.107 46 I CA 0.829 62.139 61.300 0.016 0.000 1.373 46 I CB -0.623 37.384 38.000 0.012 0.000 1.055 46 I HN 0.169 nan 8.210 nan 0.000 0.418 47 L N 0.086 121.306 121.223 -0.005 0.000 2.475 47 L HA 0.204 4.544 4.340 -0.001 0.000 0.212 47 L C 1.433 178.300 176.870 -0.004 0.000 1.204 47 L CA -0.147 54.682 54.840 -0.018 0.000 0.843 47 L CB -0.465 41.581 42.059 -0.022 0.000 1.360 47 L HN 0.177 nan 8.230 nan 0.000 0.527 48 G N 0.000 108.797 108.800 -0.005 0.000 5.446 48 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 48 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 48 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925