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 1w4e_1_A DATA FIRST_RESID 126 DATA SEQUENCE NRRVIAMPSV RKYAREKGVD IRLVQGTGKN GRVLKEDIDA WLAGG 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 126 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 126 N C 0.000 175.508 175.510 -0.003 0.000 1.280 126 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 126 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 127 R N 0.244 120.742 120.500 -0.004 0.000 2.287 127 R HA 0.275 4.613 4.340 -0.003 0.000 0.197 127 R C -0.498 175.797 176.300 -0.008 0.000 0.900 127 R CA 0.233 56.331 56.100 -0.005 0.000 1.052 127 R CB 1.317 31.615 30.300 -0.003 0.000 1.117 127 R HN 0.030 8.297 8.270 -0.004 0.000 0.568 128 R N -2.206 118.288 120.500 -0.010 0.000 3.752 128 R HA -0.293 4.037 4.340 -0.015 0.000 0.536 128 R C -2.208 174.080 176.300 -0.019 0.000 0.241 128 R CA 0.285 56.376 56.100 -0.014 0.000 1.666 128 R CB 0.010 30.303 30.300 -0.012 0.000 1.026 128 R HN -0.358 7.906 8.270 -0.009 0.000 0.556 129 V N 0.011 119.910 119.914 -0.024 0.000 2.509 129 V HA 0.088 4.187 4.120 -0.035 0.000 0.284 129 V C -0.400 175.679 176.094 -0.025 0.000 1.047 129 V CA -0.400 61.881 62.300 -0.031 0.000 0.952 129 V CB 0.599 32.398 31.823 -0.040 0.000 0.988 129 V HN 0.022 8.198 8.190 -0.022 0.000 0.469 130 I N 7.408 127.963 120.570 -0.026 0.000 2.439 130 I HA 0.162 4.323 4.170 -0.016 0.000 0.283 130 I C -2.093 174.013 176.117 -0.019 0.000 1.023 130 I CA -0.281 61.008 61.300 -0.018 0.000 1.100 130 I CB 1.936 39.928 38.000 -0.012 0.000 1.238 130 I HN 0.323 8.514 8.210 -0.031 0.000 0.445 131 A N 5.535 128.346 122.820 -0.015 0.000 2.597 131 A HA 0.398 4.839 4.320 -0.007 -0.126 0.292 131 A C -2.061 175.520 177.584 -0.006 0.000 1.057 131 A CA -0.605 51.426 52.037 -0.011 0.000 0.674 131 A CB 2.622 21.612 19.000 -0.017 0.000 1.278 131 A HN 0.053 8.194 8.150 -0.014 0.000 0.416 132 M N 0.380 119.979 119.600 -0.001 0.000 2.250 132 M HA 0.066 4.545 4.480 -0.003 0.000 0.325 132 M C -1.024 175.277 176.300 0.002 0.000 1.084 132 M CA -0.519 54.781 55.300 -0.001 0.000 1.161 132 M CB 0.156 32.755 32.600 -0.002 0.000 1.481 132 M HN -0.109 8.182 8.290 0.002 0.000 0.449 133 P HA -0.165 4.255 4.420 0.001 0.000 0.218 133 P C 0.167 177.472 177.300 0.010 0.000 1.146 133 P CA 2.490 65.591 63.100 0.002 0.000 0.813 133 P CB 0.042 31.742 31.700 0.000 0.000 0.778 134 S N -4.957 110.750 115.700 0.011 0.000 2.470 134 S HA 0.038 4.523 4.470 0.026 0.000 0.222 134 S C 1.487 176.119 174.600 0.053 0.000 1.024 134 S CA 2.393 60.606 58.200 0.022 0.000 0.931 134 S CB -0.049 63.152 63.200 0.002 0.000 0.791 134 S HN -0.029 8.242 8.310 0.005 0.042 0.513 135 V N 3.394 123.335 119.914 0.046 0.000 2.307 135 V HA -0.412 3.795 4.120 0.145 0.000 0.245 135 V C 1.628 177.769 176.094 0.078 0.000 1.045 135 V CA 2.918 65.269 62.300 0.086 0.000 1.024 135 V CB -0.520 31.332 31.823 0.049 0.000 0.651 135 V HN -0.323 7.762 8.190 0.024 0.119 0.449 136 R N -1.716 118.799 120.500 0.026 0.000 2.170 136 R HA -0.459 3.864 4.340 -0.029 0.000 0.242 136 R C 2.495 178.795 176.300 0.000 0.000 1.145 136 R CA 4.229 60.325 56.100 -0.006 0.000 0.984 136 R CB -0.381 29.910 30.300 -0.014 0.000 0.869 136 R HN -0.200 8.081 8.270 0.019 0.000 0.455 137 K N -0.909 119.511 120.400 0.034 0.000 2.076 137 K HA -0.199 4.128 4.320 0.011 0.000 0.204 137 K C 2.069 178.710 176.600 0.067 0.000 1.051 137 K CA 2.479 58.789 56.287 0.039 0.000 0.949 137 K CB -0.478 32.051 32.500 0.048 0.000 0.726 137 K HN -0.432 7.712 8.250 0.045 0.133 0.443 138 Y N 0.463 120.750 120.300 -0.022 0.000 2.145 138 Y HA -0.436 4.110 4.550 -0.007 0.000 0.286 138 Y C 1.551 177.439 175.900 -0.022 0.000 1.145 138 Y CA 2.925 61.017 58.100 -0.014 0.000 1.148 138 Y CB -0.019 38.435 38.460 -0.009 0.000 0.981 138 Y HN -0.278 8.042 8.280 0.207 0.084 0.507 139 A N -1.699 121.035 122.820 -0.144 0.000 1.873 139 A HA -0.370 3.709 4.320 -0.402 0.000 0.215 139 A C 1.741 179.194 177.584 -0.219 0.000 1.186 139 A CA 3.187 55.068 52.037 -0.261 0.000 0.616 139 A CB -1.023 17.860 19.000 -0.196 0.000 0.823 139 A HN 0.844 8.911 8.150 0.041 0.107 0.442 140 R N -1.794 118.626 120.500 -0.133 0.000 2.139 140 R HA -0.311 3.963 4.340 -0.109 0.000 0.243 140 R C 2.284 178.528 176.300 -0.093 0.000 1.145 140 R CA 2.980 59.020 56.100 -0.099 0.000 0.976 140 R CB -0.236 30.030 30.300 -0.057 0.000 0.866 140 R HN -0.367 7.740 8.270 -0.092 0.107 0.449 141 E N -1.869 118.266 120.200 -0.109 0.000 2.122 141 E HA -0.116 4.200 4.350 -0.056 0.000 0.190 141 E C 1.569 178.090 176.600 -0.132 0.000 0.977 141 E CA 1.718 58.063 56.400 -0.092 0.000 0.820 141 E CB 0.092 29.760 29.700 -0.052 0.000 0.770 141 E HN -0.469 7.677 8.360 -0.122 0.141 0.462 142 K N -2.791 117.458 120.400 -0.252 0.000 2.665 142 K HA 0.113 4.339 4.320 -0.156 0.000 0.214 142 K C 0.131 176.679 176.600 -0.088 0.000 1.032 142 K CA -1.911 54.239 56.287 -0.230 0.000 1.198 142 K CB -1.401 30.814 32.500 -0.475 0.000 0.941 142 K HN -0.028 7.820 8.250 -0.347 0.193 0.491 143 G N -1.338 107.421 108.800 -0.068 0.000 2.269 143 G HA2 -0.368 3.619 3.960 0.045 0.000 0.277 143 G HA3 -0.368 3.576 3.960 -0.026 0.000 0.277 143 G C -0.224 174.667 174.900 -0.015 0.000 1.008 143 G CA 1.048 46.143 45.100 -0.008 0.000 0.774 143 G HN -0.402 7.718 8.290 -0.088 0.117 0.511 144 V N -0.296 119.509 119.914 -0.182 0.000 2.483 144 V HA 0.089 3.666 4.120 -0.904 0.000 0.295 144 V C -1.977 173.814 176.094 -0.504 0.000 1.035 144 V CA -1.160 60.811 62.300 -0.548 0.000 0.896 144 V CB 1.365 32.885 31.823 -0.505 0.000 0.986 144 V HN 0.069 8.009 8.190 -0.186 0.138 0.447 145 D N 3.498 123.507 120.400 -0.652 0.000 2.391 145 D HA 0.178 4.647 4.640 -0.286 0.000 0.245 145 D C 0.513 176.558 176.300 -0.424 0.000 1.069 145 D CA -2.186 51.578 54.000 -0.393 0.000 0.831 145 D CB 3.291 43.941 40.800 -0.249 0.000 1.204 145 D HN 0.152 7.911 8.370 -1.018 0.000 0.503 146 I N 4.577 124.984 120.570 -0.273 0.000 2.381 146 I HA -0.445 3.579 4.170 -0.242 0.000 0.255 146 I C 2.027 178.037 176.117 -0.178 0.000 1.140 146 I CA 2.184 63.358 61.300 -0.210 0.000 1.404 146 I CB -0.850 37.079 38.000 -0.118 0.000 1.075 146 I HN 0.687 8.768 8.210 -0.215 0.000 0.433 147 R N -1.533 118.872 120.500 -0.158 0.000 2.096 147 R HA -0.249 4.053 4.340 -0.064 0.000 0.235 147 R C 1.490 177.744 176.300 -0.077 0.000 1.127 147 R CA 2.729 58.773 56.100 -0.093 0.000 0.968 147 R CB 0.122 30.382 30.300 -0.066 0.000 0.861 147 R HN -0.153 8.307 8.270 -0.170 -0.292 0.440 148 L N -4.867 116.260 121.223 -0.160 0.000 2.558 148 L HA 0.012 4.427 4.340 0.126 0.000 0.225 148 L C -0.484 176.350 176.870 -0.061 0.000 1.128 148 L CA 0.034 54.863 54.840 -0.018 0.000 0.868 148 L CB -0.005 42.092 42.059 0.064 0.000 1.006 148 L HN -0.019 7.913 8.230 -0.280 0.130 0.454 149 V N -1.746 118.008 119.914 -0.268 0.000 2.334 149 V HA 0.135 4.311 4.120 0.094 0.000 0.281 149 V C -1.129 174.954 176.094 -0.018 0.000 1.016 149 V CA -2.725 59.494 62.300 -0.135 0.000 0.832 149 V CB 0.225 31.880 31.823 -0.281 0.000 0.999 149 V HN -0.723 7.080 8.190 -0.291 0.213 0.439 150 Q N 7.341 127.178 119.800 0.061 0.000 2.348 150 Q HA -0.076 4.278 4.340 0.023 0.000 0.251 150 Q C -0.007 176.014 176.000 0.035 0.000 1.113 150 Q CA 0.014 55.843 55.803 0.044 0.000 0.902 150 Q CB -0.017 28.757 28.738 0.059 0.000 1.333 150 Q HN 0.300 8.646 8.270 0.126 0.000 0.457 151 G N 3.180 111.989 108.800 0.015 0.000 2.398 151 G HA2 0.017 4.121 3.960 0.005 0.000 0.246 151 G HA3 0.017 4.184 3.960 0.022 -0.194 0.246 151 G C -0.500 174.410 174.900 0.018 0.000 1.289 151 G CA -0.084 45.024 45.100 0.015 0.000 0.869 151 G HN -0.166 8.126 8.290 0.003 0.000 0.543 152 T N 1.742 116.308 114.554 0.020 0.000 3.266 152 T HA 0.090 4.449 4.350 0.016 0.000 0.278 152 T C -0.204 174.504 174.700 0.013 0.000 1.010 152 T CA -1.644 60.466 62.100 0.018 0.000 0.909 152 T CB -0.135 68.746 68.868 0.022 0.000 1.122 152 T HN -0.257 8.224 8.240 0.023 -0.227 0.536 153 G N 0.698 109.504 108.800 0.010 0.000 2.335 153 G HA2 0.287 4.250 3.960 0.005 0.000 0.316 153 G HA3 0.287 4.251 3.960 0.006 0.000 0.316 153 G C -1.203 173.700 174.900 0.004 0.000 1.129 153 G CA -1.259 43.845 45.100 0.006 0.000 0.899 153 G HN -0.213 7.972 8.290 0.010 0.111 0.448 154 K N 3.417 123.819 120.400 0.003 0.000 10.248 154 K HA -0.586 3.735 4.320 0.002 0.000 0.479 154 K C -0.308 176.293 176.600 0.003 0.000 0.461 154 K CA 2.495 58.783 56.287 0.002 0.000 1.712 154 K CB -0.997 31.503 32.500 0.000 0.000 0.800 154 K HN 0.549 8.801 8.250 0.003 0.000 1.182 155 N N 0.876 119.577 118.700 0.002 0.000 2.389 155 N HA 0.090 4.831 4.740 0.003 0.000 0.260 155 N C -0.832 174.680 175.510 0.003 0.000 1.191 155 N CA 0.015 53.066 53.050 0.002 0.000 0.885 155 N CB 0.815 39.303 38.487 0.001 0.000 1.162 155 N HN 0.004 8.377 8.380 0.001 0.008 0.512 156 G N -0.012 108.791 108.800 0.004 0.000 2.131 156 G HA2 -0.465 3.499 3.960 0.006 0.000 0.223 156 G HA3 -0.465 3.569 3.960 0.009 -0.068 0.223 156 G C -1.170 173.732 174.900 0.004 0.000 0.990 156 G CA -0.194 44.910 45.100 0.006 0.000 0.671 156 G HN -0.284 7.825 8.290 0.005 0.183 0.521 157 R N 0.441 120.942 120.500 0.002 0.000 2.543 157 R HA -0.117 4.335 4.340 -0.005 -0.114 0.277 157 R C -0.404 175.897 176.300 0.002 0.000 1.074 157 R CA 0.201 56.300 56.100 -0.001 0.000 1.076 157 R CB 1.194 31.493 30.300 -0.002 0.000 0.993 157 R HN 0.094 8.272 8.270 0.002 0.093 0.459 158 V N 6.477 126.390 119.914 -0.003 0.000 2.555 158 V HA -0.127 4.147 4.120 0.011 -0.148 0.286 158 V C -1.229 174.873 176.094 0.012 0.000 1.044 158 V CA 1.475 63.776 62.300 0.002 0.000 1.026 158 V CB 0.119 31.931 31.823 -0.018 0.000 0.981 158 V HN 0.506 8.575 8.190 -0.010 0.115 0.480 159 L N 4.325 125.561 121.223 0.023 0.000 2.332 159 L HA 0.236 4.583 4.340 0.011 0.000 0.269 159 L C 0.842 177.735 176.870 0.039 0.000 1.016 159 L CA -2.069 52.783 54.840 0.019 0.000 0.809 159 L CB 1.746 43.811 42.059 0.011 0.000 1.280 159 L HN -0.122 8.426 8.230 0.029 -0.301 0.447 160 K N 1.986 122.388 120.400 0.002 0.000 2.152 160 K HA -0.450 3.921 4.320 0.085 0.000 0.206 160 K C 1.455 178.065 176.600 0.016 0.000 1.048 160 K CA 4.270 60.534 56.287 -0.038 0.000 0.933 160 K CB -0.500 31.854 32.500 -0.242 0.000 0.721 160 K HN 0.618 8.855 8.250 -0.023 0.000 0.447 161 E N -2.858 117.348 120.200 0.011 0.000 2.110 161 E HA -0.284 4.087 4.350 0.034 0.000 0.193 161 E C 2.249 178.905 176.600 0.093 0.000 0.988 161 E CA 3.472 59.896 56.400 0.040 0.000 0.804 161 E CB -0.612 29.101 29.700 0.021 0.000 0.745 161 E HN 0.499 8.835 8.360 -0.006 0.021 0.458 162 D N 0.162 120.618 120.400 0.093 0.000 2.097 162 D HA -0.218 4.491 4.640 0.114 0.000 0.195 162 D C 2.252 178.660 176.300 0.180 0.000 0.989 162 D CA 3.239 57.309 54.000 0.116 0.000 0.827 162 D CB -0.151 40.696 40.800 0.077 0.000 0.966 162 D HN -0.361 7.918 8.370 0.069 0.133 0.456 163 I N -0.412 120.275 120.570 0.195 0.000 2.118 163 I HA -0.539 3.704 4.170 0.122 0.000 0.241 163 I C 2.102 178.416 176.117 0.328 0.000 1.070 163 I CA 2.828 64.271 61.300 0.239 0.000 1.327 163 I CB -1.304 36.920 38.000 0.374 0.000 1.034 163 I HN -0.114 8.200 8.210 0.173 0.000 0.405 164 D N -0.209 120.420 120.400 0.381 0.000 2.104 164 D HA -0.334 4.500 4.640 0.323 0.000 0.194 164 D C 2.003 178.429 176.300 0.211 0.000 0.994 164 D CA 3.253 57.435 54.000 0.304 0.000 0.830 164 D CB 0.030 40.973 40.800 0.239 0.000 0.959 164 D HN -0.332 8.274 8.370 0.393 0.000 0.452 165 A N -0.853 122.078 122.820 0.185 0.000 1.940 165 A HA -0.260 4.118 4.320 0.096 0.000 0.219 165 A C 1.953 179.633 177.584 0.160 0.000 1.176 165 A CA 2.759 54.879 52.037 0.138 0.000 0.631 165 A CB -0.701 18.370 19.000 0.118 0.000 0.814 165 A HN -0.241 8.018 8.150 0.183 0.000 0.446 166 W N 0.028 121.348 121.300 0.033 0.000 2.353 166 W HA -0.404 4.264 4.660 0.014 0.000 0.319 166 W C 2.315 178.838 176.519 0.007 0.000 1.207 166 W CA 4.822 62.176 57.345 0.016 0.000 1.291 166 W CB -0.062 29.405 29.460 0.012 0.000 1.159 166 W HN -0.105 8.194 8.180 0.380 0.108 0.478 167 L N -1.550 119.824 121.223 0.250 0.000 2.129 167 L HA -0.448 3.826 4.340 -0.111 0.000 0.212 167 L C 2.233 179.056 176.870 -0.079 0.000 1.087 167 L CA 2.866 57.734 54.840 0.046 0.000 0.757 167 L CB -0.492 41.660 42.059 0.155 0.000 0.896 167 L HN -0.365 8.136 8.230 0.451 0.000 0.434 168 A N -3.681 119.125 122.820 -0.023 0.000 2.015 168 A HA -0.090 4.212 4.320 -0.030 0.000 0.219 168 A C 0.669 178.195 177.584 -0.097 0.000 1.163 168 A CA 1.086 53.100 52.037 -0.038 0.000 0.646 168 A CB 0.369 19.373 19.000 0.006 0.000 0.806 168 A HN -0.160 7.896 8.150 0.045 0.121 0.448 169 G N -5.090 103.609 108.800 -0.169 0.000 2.308 169 G HA2 -0.250 3.613 3.960 -0.163 0.000 0.221 169 G HA3 -0.250 3.515 3.960 -0.325 0.000 0.221 169 G C -0.483 174.338 174.900 -0.131 0.000 1.032 169 G CA -0.374 44.604 45.100 -0.205 0.000 0.623 169 G HN -0.063 7.949 8.290 -0.187 0.165 0.506 170 G N 0.000 108.759 108.800 -0.068 0.000 5.446 170 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 170 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 170 G CA 0.000 45.082 45.100 -0.031 0.000 0.502 170 G HN 0.000 8.169 8.290 -0.057 0.087 0.925