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 3dv0_1_I DATA FIRST_RESID 127 DATA SEQUENCE RRVIAMPSVR KYAREKGVDI RLVQGTGKNG RVLKEDIDAF LAG 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 127 R HA 0.000 nan 4.340 nan 0.000 0.208 127 R C 0.000 176.299 176.300 -0.002 0.000 0.893 127 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 127 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 128 R N -1.778 118.719 120.500 -0.005 0.000 0.000 128 R HA 1.020 5.360 4.340 -0.000 0.000 0.000 128 R C -0.578 nan 176.300 nan 0.000 0.000 128 R CA 0.341 nan 56.100 nan 0.000 0.000 128 R CB -0.801 nan 30.300 nan 0.000 0.000 128 R HN 2.005 nan 8.270 nan 0.000 0.000 129 V N -0.584 nan 119.914 nan 0.000 0.000 129 V HA 0.776 4.896 4.120 -0.000 0.000 0.000 129 V C -1.423 174.669 176.094 -0.005 0.000 0.000 129 V CA -0.220 62.077 62.300 -0.006 0.000 0.000 129 V CB 1.714 33.529 31.823 -0.013 0.000 0.000 129 V HN 2.081 nan 8.190 nan 0.000 0.000 130 I N -0.591 119.977 120.570 -0.003 0.000 2.447 130 I HA 1.009 5.179 4.170 -0.000 0.000 0.287 130 I C -0.444 175.671 176.117 -0.002 0.000 1.023 130 I CA -1.215 60.084 61.300 -0.002 0.000 1.083 130 I CB 0.500 38.499 38.000 -0.001 0.000 1.245 130 I HN 2.454 nan 8.210 nan 0.000 0.434 131 A N 6.898 129.717 122.820 -0.002 0.000 2.577 131 A HA 0.677 4.997 4.320 -0.000 0.000 0.297 131 A C -0.458 177.126 177.584 -0.000 0.000 1.060 131 A CA -0.731 51.306 52.037 -0.001 0.000 0.697 131 A CB 1.558 20.558 19.000 0.000 0.000 1.281 131 A HN 0.640 nan 8.150 nan 0.000 0.402 132 M N 1.380 120.980 119.600 -0.001 0.000 2.240 132 M HA 0.143 4.623 4.480 -0.000 0.000 0.317 132 M C -1.472 174.830 176.300 0.004 0.000 1.087 132 M CA -1.657 53.643 55.300 -0.001 0.000 1.176 132 M CB -0.657 31.939 32.600 -0.006 0.000 1.439 132 M HN 0.393 nan 8.290 nan 0.000 0.452 133 P HA -0.123 nan 4.420 nan 0.000 0.216 133 P C 1.459 178.771 177.300 0.019 0.000 1.150 133 P CA 1.744 64.850 63.100 0.009 0.000 0.837 133 P CB -0.020 31.683 31.700 0.006 0.000 0.786 134 S N -1.170 114.537 115.700 0.013 0.000 2.370 134 S HA -0.150 4.320 4.470 -0.000 0.000 0.226 134 S C 1.954 176.581 174.600 0.045 0.000 1.033 134 S CA 1.645 59.855 58.200 0.017 0.000 1.011 134 S CB -1.752 61.440 63.200 -0.014 0.000 0.852 134 S HN -0.044 nan 8.310 nan 0.000 0.457 135 V N 2.652 122.585 119.914 0.032 0.000 2.223 135 V HA -0.163 3.957 4.120 -0.000 0.000 0.244 135 V C 2.952 179.106 176.094 0.099 0.000 1.045 135 V CA 2.233 64.571 62.300 0.064 0.000 1.000 135 V CB -0.918 30.921 31.823 0.028 0.000 0.635 135 V HN 0.441 nan 8.190 nan 0.000 0.445 136 R N 0.299 120.827 120.500 0.047 0.000 2.103 136 R HA -0.229 4.111 4.340 -0.000 0.000 0.242 136 R C 2.325 178.643 176.300 0.029 0.000 1.142 136 R CA 1.771 57.885 56.100 0.024 0.000 0.960 136 R CB -0.376 29.928 30.300 0.007 0.000 0.858 136 R HN 0.268 nan 8.270 nan 0.000 0.439 137 K N -0.255 120.174 120.400 0.049 0.000 2.432 137 K HA -0.097 4.223 4.320 -0.000 0.000 0.196 137 K C 1.396 178.042 176.600 0.076 0.000 1.038 137 K CA 0.806 57.119 56.287 0.044 0.000 0.986 137 K CB -0.100 32.425 32.500 0.041 0.000 0.782 137 K HN 0.213 nan 8.250 nan 0.000 0.485 138 Y N -0.337 119.949 120.300 -0.023 0.000 2.301 138 Y HA 0.181 4.731 4.550 -0.000 0.000 0.295 138 Y C 1.837 177.719 175.900 -0.030 0.000 1.119 138 Y CA 1.048 59.136 58.100 -0.020 0.000 1.162 138 Y CB -0.496 37.954 38.460 -0.017 0.000 1.046 138 Y HN 0.027 nan 8.280 nan 0.000 0.538 139 A N 1.184 123.995 122.820 -0.015 0.000 1.865 139 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 139 A C 2.428 179.918 177.584 -0.158 0.000 1.191 139 A CA 3.108 55.070 52.037 -0.124 0.000 0.623 139 A CB -1.492 17.465 19.000 -0.071 0.000 0.826 139 A HN 0.506 nan 8.150 nan 0.000 0.444 140 R N -0.165 120.277 120.500 -0.096 0.000 2.080 140 R HA -0.202 4.138 4.340 -0.000 0.000 0.236 140 R C 1.978 178.218 176.300 -0.099 0.000 1.137 140 R CA 2.183 58.234 56.100 -0.082 0.000 0.943 140 R CB -1.510 28.763 30.300 -0.046 0.000 0.846 140 R HN 0.814 nan 8.270 nan 0.000 0.431 141 E N 0.415 120.548 120.200 -0.111 0.000 2.035 141 E HA -0.171 4.179 4.350 -0.000 0.000 0.204 141 E C 2.040 178.549 176.600 -0.153 0.000 1.025 141 E CA 1.481 57.812 56.400 -0.116 0.000 0.835 141 E CB -0.025 29.602 29.700 -0.120 0.000 0.764 141 E HN 0.310 nan 8.360 nan 0.000 0.457 142 K N -0.384 119.859 120.400 -0.261 0.000 2.589 142 K HA -0.075 4.245 4.320 -0.000 0.000 0.195 142 K C 1.133 177.649 176.600 -0.140 0.000 1.040 142 K CA 0.892 57.038 56.287 -0.235 0.000 0.950 142 K CB -0.294 31.983 32.500 -0.371 0.000 0.781 142 K HN 0.440 nan 8.250 nan 0.000 0.486 143 G N 1.018 109.743 108.800 -0.125 0.000 2.179 143 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.257 143 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.257 143 G C 0.087 174.932 174.900 -0.092 0.000 1.010 143 G CA 0.336 45.386 45.100 -0.084 0.000 0.736 143 G HN 0.147 nan 8.290 nan 0.000 0.513 144 V N 1.675 121.498 119.914 -0.150 0.000 2.356 144 V HA 0.212 4.332 4.120 -0.000 0.000 0.258 144 V C 0.841 176.776 176.094 -0.265 0.000 1.065 144 V CA -0.726 61.428 62.300 -0.243 0.000 0.935 144 V CB 1.325 32.943 31.823 -0.342 0.000 1.061 144 V HN 0.469 nan 8.190 nan 0.000 0.484 145 D N 4.815 125.089 120.400 -0.211 0.000 2.455 145 D HA -0.089 4.551 4.640 -0.000 0.000 0.265 145 D C 1.235 177.400 176.300 -0.225 0.000 1.284 145 D CA -0.165 53.739 54.000 -0.159 0.000 0.944 145 D CB 0.780 41.527 40.800 -0.089 0.000 1.121 145 D HN 0.341 nan 8.370 nan 0.000 0.525 146 I N 4.676 125.146 120.570 -0.167 0.000 2.502 146 I HA -0.255 3.915 4.170 -0.000 0.000 0.258 146 I C 2.034 178.082 176.117 -0.115 0.000 1.172 146 I CA 1.149 62.359 61.300 -0.149 0.000 1.430 146 I CB -0.310 37.640 38.000 -0.084 0.000 1.086 146 I HN 0.476 nan 8.210 nan 0.000 0.440 147 R N -0.712 119.737 120.500 -0.085 0.000 2.276 147 R HA -0.074 4.266 4.340 -0.000 0.000 0.203 147 R C 1.509 177.794 176.300 -0.025 0.000 1.017 147 R CA 0.469 56.543 56.100 -0.042 0.000 1.010 147 R CB 0.037 30.322 30.300 -0.024 0.000 0.900 147 R HN 0.187 nan 8.270 nan 0.000 0.469 148 L N -0.215 120.969 121.223 -0.065 0.000 2.585 148 L HA 0.106 4.446 4.340 -0.000 0.000 0.226 148 L C 0.068 176.997 176.870 0.099 0.000 1.113 148 L CA 0.634 55.498 54.840 0.041 0.000 0.876 148 L CB 0.673 42.782 42.059 0.083 0.000 1.072 148 L HN -0.178 nan 8.230 nan 0.000 0.468 149 V N -0.562 119.299 119.914 -0.088 0.000 2.439 149 V HA 0.167 4.287 4.120 -0.000 0.000 0.282 149 V C 1.066 177.192 176.094 0.055 0.000 1.039 149 V CA -0.487 61.821 62.300 0.014 0.000 0.913 149 V CB 1.639 33.378 31.823 -0.139 0.000 0.983 149 V HN 0.269 nan 8.190 nan 0.000 0.460 150 Q N 3.331 123.191 119.800 0.101 0.000 1.858 150 Q HA 0.213 4.553 4.340 -0.000 0.000 0.224 150 Q C 0.757 176.782 176.000 0.041 0.000 0.980 150 Q CA 1.453 57.295 55.803 0.065 0.000 0.868 150 Q CB 0.047 28.826 28.738 0.069 0.000 0.920 150 Q HN 1.147 nan 8.270 nan 0.000 0.427 151 G N -0.304 108.522 108.800 0.044 0.000 3.239 151 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.666 151 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.666 151 G C -0.156 174.760 174.900 0.026 0.000 1.313 151 G CA -0.058 45.060 45.100 0.030 0.000 1.001 151 G HN 0.422 nan 8.290 nan 0.000 0.573 152 T N -0.185 114.383 114.554 0.024 0.000 3.248 152 T HA 0.624 4.974 4.350 -0.000 0.000 0.271 152 T C 1.103 175.811 174.700 0.012 0.000 1.005 152 T CA 0.829 62.940 62.100 0.019 0.000 0.902 152 T CB 0.799 69.679 68.868 0.021 0.000 1.102 152 T HN 1.621 nan 8.240 nan 0.000 0.548 153 G N 0.310 109.116 108.800 0.010 0.000 2.552 153 G HA2 0.608 4.568 3.960 -0.000 0.000 0.324 153 G HA3 0.608 4.568 3.960 -0.000 0.000 0.324 153 G C -0.102 174.801 174.900 0.005 0.000 1.217 153 G CA -0.755 44.348 45.100 0.005 0.000 0.989 153 G HN 0.627 nan 8.290 nan 0.000 0.490 154 K N -1.511 118.891 120.400 0.003 0.000 2.569 154 K HA 0.383 4.703 4.320 -0.000 0.000 0.280 154 K C 1.164 177.766 176.600 0.003 0.000 0.984 154 K CA 1.481 57.770 56.287 0.002 0.000 1.064 154 K CB -1.667 nan 32.500 nan 0.000 0.866 154 K HN 2.511 nan 8.250 nan 0.000 0.492 155 N N -0.065 118.637 118.700 0.004 0.000 2.681 155 N HA 0.038 4.778 4.740 -0.000 0.000 0.250 155 N C 2.164 177.677 175.510 0.005 0.000 1.133 155 N CA 2.108 55.160 53.050 0.004 0.000 0.732 155 N CB -1.899 36.589 38.487 0.003 0.000 1.107 155 N HN 2.601 nan 8.380 nan 0.000 0.559 156 G N -2.091 106.713 108.800 0.007 0.000 2.132 156 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.234 156 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.234 156 G C -0.108 174.797 174.900 0.008 0.000 0.989 156 G CA 1.034 46.140 45.100 0.009 0.000 0.676 156 G HN 1.510 nan 8.290 nan 0.000 0.522 157 R N 0.259 120.762 120.500 0.006 0.000 2.570 157 R HA 0.361 4.701 4.340 -0.000 0.000 0.277 157 R C 0.406 176.710 176.300 0.007 0.000 1.039 157 R CA -0.177 55.926 56.100 0.004 0.000 1.065 157 R CB 0.408 30.710 30.300 0.002 0.000 0.964 157 R HN 0.089 nan 8.270 nan 0.000 0.428 158 V N 7.226 127.143 119.914 0.006 0.000 2.427 158 V HA 0.124 4.244 4.120 -0.000 0.000 0.268 158 V C 0.604 176.704 176.094 0.009 0.000 1.046 158 V CA -0.090 62.215 62.300 0.009 0.000 0.970 158 V CB 0.674 32.498 31.823 0.001 0.000 1.001 158 V HN 0.627 nan 8.190 nan 0.000 0.476 159 L N 4.590 125.820 121.223 0.013 0.000 2.379 159 L HA 0.425 4.765 4.340 -0.000 0.000 0.269 159 L C 1.708 178.583 176.870 0.009 0.000 1.084 159 L CA -0.516 54.327 54.840 0.004 0.000 0.802 159 L CB 0.658 42.717 42.059 0.001 0.000 1.175 159 L HN 0.700 nan 8.230 nan 0.000 0.448 160 K N 1.029 121.417 120.400 -0.020 0.000 2.585 160 K HA -0.118 4.202 4.320 -0.000 0.000 0.194 160 K C 1.384 177.967 176.600 -0.030 0.000 1.037 160 K CA 1.313 57.571 56.287 -0.050 0.000 0.964 160 K CB -0.394 nan 32.500 nan 0.000 0.787 160 K HN 0.654 nan 8.250 nan 0.000 0.488 161 E N 0.276 120.475 120.200 -0.001 0.000 2.364 161 E HA 0.039 4.389 4.350 -0.000 0.000 0.196 161 E C 1.018 177.655 176.600 0.061 0.000 0.990 161 E CA 0.251 56.663 56.400 0.021 0.000 0.886 161 E CB 0.488 30.191 29.700 0.005 0.000 0.866 161 E HN 0.560 nan 8.360 nan 0.000 0.493 162 D N -0.221 120.217 120.400 0.064 0.000 2.317 162 D HA -0.001 4.639 4.640 -0.000 0.000 0.211 162 D C 1.582 177.962 176.300 0.133 0.000 0.966 162 D CA 0.573 54.625 54.000 0.087 0.000 0.876 162 D CB 0.378 41.218 40.800 0.066 0.000 0.927 162 D HN 0.299 nan 8.370 nan 0.000 0.519 163 I N 0.604 121.254 120.570 0.133 0.000 2.585 163 I HA -0.119 4.051 4.170 -0.000 0.000 0.254 163 I C 1.634 177.884 176.117 0.221 0.000 1.129 163 I CA 0.552 61.941 61.300 0.150 0.000 1.455 163 I CB 0.080 38.170 38.000 0.152 0.000 1.111 163 I HN -0.263 nan 8.210 nan 0.000 0.433 164 D N 1.371 121.903 120.400 0.221 0.000 2.264 164 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 164 D C 2.022 178.413 176.300 0.151 0.000 0.966 164 D CA 1.015 55.134 54.000 0.198 0.000 0.864 164 D CB 0.157 41.053 40.800 0.160 0.000 0.933 164 D HN 0.311 nan 8.370 nan 0.000 0.499 165 A N -0.888 122.020 122.820 0.148 0.000 2.195 165 A HA 0.051 4.371 4.320 -0.000 0.000 0.210 165 A C 1.655 179.321 177.584 0.136 0.000 1.165 165 A CA -0.081 52.024 52.037 0.113 0.000 0.806 165 A CB -0.399 18.654 19.000 0.088 0.000 0.847 165 A HN 0.221 nan 8.150 nan 0.000 0.482 166 F N 0.021 119.989 119.950 0.030 0.000 2.387 166 F HA 0.178 4.705 4.527 0.000 0.000 0.294 166 F C 1.575 177.383 175.800 0.013 0.000 1.093 166 F CA 0.953 58.965 58.000 0.020 0.000 1.420 166 F CB 0.021 39.033 39.000 0.021 0.000 1.086 166 F HN 0.109 nan 8.300 nan 0.000 0.531 167 L N -0.302 121.093 121.223 0.287 0.000 2.162 167 L HA 0.012 4.352 4.340 -0.000 0.000 0.205 167 L C 2.749 179.652 176.870 0.054 0.000 1.086 167 L CA 0.942 55.884 54.840 0.170 0.000 0.778 167 L CB -1.062 41.088 42.059 0.151 0.000 0.928 167 L HN 0.176 nan 8.230 nan 0.000 0.446 168 A N 0.008 122.861 122.820 0.055 0.000 1.902 168 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 168 A C 1.363 178.939 177.584 -0.014 0.000 1.181 168 A CA 1.578 53.629 52.037 0.024 0.000 0.623 168 A CB -0.789 18.232 19.000 0.036 0.000 0.818 168 A HN 0.395 nan 8.150 nan 0.000 0.443 169 G N 0.000 108.775 108.800 -0.042 0.000 5.446 169 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 169 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 169 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 169 G HN 0.000 nan 8.290 nan 0.000 0.925