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 1w4g_1_A DATA FIRST_RESID 126 DATA SEQUENCE NRRVIAMPSV RKWAREKGVD IRLVQGTGKN GRVLKEDIDA FLAGG 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 4.743 4.740 0.005 0.000 0.220 126 N C 0.000 175.513 175.510 0.005 0.000 1.280 126 N CA 0.000 53.053 53.050 0.005 0.000 0.885 126 N CB 0.000 38.491 38.487 0.007 0.000 1.341 127 R N 0.989 121.491 120.500 0.004 0.000 3.062 127 R HA 0.140 4.483 4.340 0.004 0.000 0.161 127 R C -0.969 175.333 176.300 0.003 0.000 0.778 127 R CA 0.293 56.395 56.100 0.003 0.000 1.168 127 R CB 1.082 31.383 30.300 0.003 0.000 1.618 127 R HN 0.126 8.399 8.270 0.004 0.000 0.566 128 R N 1.169 121.671 120.500 0.003 0.000 2.294 128 R HA 0.131 4.472 4.340 0.001 0.000 0.319 128 R C -0.281 176.021 176.300 0.003 0.000 0.984 128 R CA -0.534 55.566 56.100 0.002 0.000 0.861 128 R CB 0.287 30.588 30.300 0.001 0.000 1.104 128 R HN -0.177 8.095 8.270 0.003 0.000 0.451 129 V N 4.088 124.003 119.914 0.002 0.000 3.139 129 V HA -0.103 4.021 4.120 0.006 0.000 0.307 129 V C -0.097 175.999 176.094 0.004 0.000 1.095 129 V CA 0.521 62.823 62.300 0.003 0.000 1.160 129 V CB 0.516 32.339 31.823 -0.000 0.000 1.003 129 V HN 0.287 8.476 8.190 -0.000 0.000 0.489 130 I N 4.392 124.966 120.570 0.007 0.000 2.355 130 I HA 0.191 4.364 4.170 0.006 0.000 0.288 130 I C -1.708 174.414 176.117 0.009 0.000 0.999 130 I CA -0.332 60.973 61.300 0.007 0.000 1.163 130 I CB 0.493 38.498 38.000 0.008 0.000 1.316 130 I HN 0.388 8.603 8.210 0.009 0.000 0.454 131 A N 5.049 127.874 122.820 0.008 0.000 2.567 131 A HA 0.239 4.567 4.320 0.012 0.000 0.291 131 A C -2.076 175.515 177.584 0.011 0.000 1.048 131 A CA -0.543 51.501 52.037 0.012 0.000 0.661 131 A CB 2.731 21.739 19.000 0.014 0.000 1.288 131 A HN 0.162 8.316 8.150 0.007 0.000 0.424 132 M N 0.060 119.668 119.600 0.012 0.000 2.233 132 M HA 0.301 4.784 4.480 0.006 0.000 0.350 132 M C -0.590 175.720 176.300 0.018 0.000 1.176 132 M CA -2.694 52.612 55.300 0.009 0.000 1.150 132 M CB -1.169 31.432 32.600 0.001 0.000 1.530 132 M HN 0.238 8.536 8.290 0.013 0.000 0.459 133 P HA -0.273 4.158 4.420 0.018 0.000 0.216 133 P C 0.898 178.219 177.300 0.035 0.000 1.157 133 P CA 3.240 66.352 63.100 0.020 0.000 0.880 133 P CB -0.302 31.407 31.700 0.014 0.000 0.791 134 S N -3.508 112.212 115.700 0.033 0.000 2.399 134 S HA -0.206 4.302 4.470 0.063 0.000 0.231 134 S C 1.801 176.463 174.600 0.103 0.000 1.022 134 S CA 3.359 61.591 58.200 0.053 0.000 0.983 134 S CB -1.224 61.986 63.200 0.018 0.000 0.803 134 S HN 0.306 8.623 8.310 0.019 0.005 0.480 135 V N 3.513 123.476 119.914 0.081 0.000 2.358 135 V HA -0.368 3.867 4.120 0.192 0.000 0.246 135 V C 1.888 178.075 176.094 0.155 0.000 1.047 135 V CA 2.946 65.327 62.300 0.135 0.000 1.035 135 V CB -1.024 30.843 31.823 0.074 0.000 0.658 135 V HN -0.375 7.711 8.190 0.045 0.131 0.452 136 R N -0.601 119.946 120.500 0.080 0.000 2.081 136 R HA -0.369 3.983 4.340 0.020 0.000 0.235 136 R C 2.496 178.822 176.300 0.043 0.000 1.131 136 R CA 3.598 59.722 56.100 0.040 0.000 0.960 136 R CB -0.425 29.886 30.300 0.018 0.000 0.856 136 R HN -0.136 8.085 8.270 0.061 0.086 0.436 137 K N -1.238 119.206 120.400 0.073 0.000 2.057 137 K HA -0.257 4.080 4.320 0.028 0.000 0.206 137 K C 2.096 178.757 176.600 0.102 0.000 1.050 137 K CA 2.227 58.555 56.287 0.069 0.000 0.935 137 K CB -0.902 31.645 32.500 0.079 0.000 0.715 137 K HN -0.228 8.070 8.250 0.079 0.000 0.439 138 W N 1.200 122.483 121.300 -0.027 0.000 2.333 138 W HA -0.353 4.296 4.660 -0.019 0.000 0.316 138 W C 1.416 177.912 176.519 -0.038 0.000 1.215 138 W CA 3.057 60.386 57.345 -0.026 0.000 1.278 138 W CB 0.155 29.602 29.460 -0.022 0.000 1.154 138 W HN 0.358 8.531 8.180 0.299 0.186 0.486 139 A N -1.419 121.330 122.820 -0.118 0.000 1.858 139 A HA -0.425 3.631 4.320 -0.439 0.000 0.216 139 A C 2.317 179.749 177.584 -0.254 0.000 1.190 139 A CA 3.059 54.936 52.037 -0.268 0.000 0.617 139 A CB -0.889 18.020 19.000 -0.152 0.000 0.827 139 A HN 0.443 8.552 8.150 0.111 0.107 0.443 140 R N -2.772 117.640 120.500 -0.146 0.000 2.139 140 R HA -0.354 3.914 4.340 -0.120 0.000 0.243 140 R C 2.860 179.075 176.300 -0.143 0.000 1.145 140 R CA 3.189 59.217 56.100 -0.119 0.000 0.976 140 R CB -0.185 30.076 30.300 -0.065 0.000 0.866 140 R HN 0.098 8.314 8.270 -0.090 0.000 0.449 141 E N -1.576 118.514 120.200 -0.184 0.000 2.107 141 E HA -0.192 4.082 4.350 -0.127 0.000 0.191 141 E C 1.732 178.160 176.600 -0.286 0.000 0.982 141 E CA 2.131 58.412 56.400 -0.198 0.000 0.809 141 E CB -0.013 29.585 29.700 -0.171 0.000 0.756 141 E HN -0.163 7.951 8.360 -0.183 0.135 0.459 142 K N -4.440 115.699 120.400 -0.435 0.000 2.404 142 K HA 0.037 4.151 4.320 -0.344 0.000 0.194 142 K C 0.636 177.092 176.600 -0.240 0.000 1.023 142 K CA -0.134 55.908 56.287 -0.408 0.000 1.094 142 K CB 0.535 32.662 32.500 -0.622 0.000 0.841 142 K HN -0.393 7.444 8.250 -0.511 0.107 0.523 143 G N -1.317 107.361 108.800 -0.203 0.000 2.157 143 G HA2 -0.354 3.545 3.960 -0.102 0.000 0.239 143 G HA3 -0.354 3.538 3.960 -0.113 0.000 0.239 143 G C -0.689 174.126 174.900 -0.141 0.000 0.982 143 G CA 0.277 45.297 45.100 -0.134 0.000 0.650 143 G HN -0.044 7.931 8.290 -0.223 0.181 0.527 144 V N 0.475 120.259 119.914 -0.218 0.000 2.612 144 V HA 0.062 4.018 4.120 -0.273 0.000 0.301 144 V C -1.182 174.749 176.094 -0.272 0.000 1.046 144 V CA -1.378 60.738 62.300 -0.307 0.000 0.946 144 V CB 1.170 32.711 31.823 -0.470 0.000 1.003 144 V HN -0.095 7.806 8.190 -0.258 0.135 0.459 145 D N 2.688 122.918 120.400 -0.282 0.000 2.278 145 D HA 0.085 4.637 4.640 -0.146 0.000 0.245 145 D C 0.517 176.697 176.300 -0.199 0.000 1.052 145 D CA -1.731 52.159 54.000 -0.184 0.000 0.834 145 D CB 2.910 43.642 40.800 -0.113 0.000 1.194 145 D HN -0.043 8.121 8.370 -0.344 0.000 0.481 146 I N 5.434 125.929 120.570 -0.125 0.000 2.335 146 I HA -0.416 3.686 4.170 -0.113 0.000 0.251 146 I C 1.231 177.311 176.117 -0.062 0.000 1.129 146 I CA 2.345 63.592 61.300 -0.088 0.000 1.402 146 I CB 0.460 38.436 38.000 -0.039 0.000 1.069 146 I HN 0.610 8.762 8.210 -0.098 0.000 0.424 147 R N -3.021 117.448 120.500 -0.051 0.000 2.211 147 R HA -0.243 4.091 4.340 -0.011 0.000 0.240 147 R C 0.810 177.106 176.300 -0.007 0.000 1.144 147 R CA 2.234 58.320 56.100 -0.022 0.000 0.992 147 R CB 0.134 30.423 30.300 -0.019 0.000 0.869 147 R HN -0.222 8.343 8.270 -0.058 -0.329 0.462 148 L N -6.591 114.616 121.223 -0.027 0.000 3.017 148 L HA 0.241 4.624 4.340 0.072 0.000 0.255 148 L C -0.625 176.307 176.870 0.104 0.000 1.247 148 L CA -0.917 53.951 54.840 0.047 0.000 1.038 148 L CB -0.113 41.993 42.059 0.079 0.000 1.380 148 L HN -0.478 7.533 8.230 -0.085 0.168 0.548 149 V N 0.602 120.536 119.914 0.034 0.000 2.409 149 V HA 0.195 4.468 4.120 0.255 0.000 0.290 149 V C -0.747 175.398 176.094 0.085 0.000 1.017 149 V CA -1.186 61.170 62.300 0.093 0.000 0.841 149 V CB 2.104 33.913 31.823 -0.023 0.000 1.003 149 V HN 0.056 8.077 8.190 -0.001 0.168 0.426 150 Q N 8.731 128.598 119.800 0.111 0.000 3.026 150 Q HA -0.040 4.334 4.340 0.056 0.000 0.258 150 Q C -0.123 175.916 176.000 0.066 0.000 1.388 150 Q CA -0.744 55.103 55.803 0.073 0.000 1.000 150 Q CB -0.840 27.938 28.738 0.067 0.000 1.634 150 Q HN 0.549 8.913 8.270 0.156 0.000 0.571 151 G N 3.043 111.876 108.800 0.055 0.000 2.562 151 G HA2 -0.118 3.927 3.960 0.039 0.000 0.233 151 G HA3 -0.118 4.147 3.960 0.058 -0.270 0.233 151 G C -0.458 174.464 174.900 0.036 0.000 1.266 151 G CA 0.057 45.185 45.100 0.047 0.000 0.852 151 G HN -0.308 7.966 8.290 0.048 0.045 0.581 152 T N 2.359 116.933 114.554 0.033 0.000 3.228 152 T HA 0.066 4.429 4.350 0.023 0.000 0.278 152 T C -0.516 174.195 174.700 0.017 0.000 1.014 152 T CA -0.794 61.320 62.100 0.024 0.000 0.904 152 T CB -0.212 68.671 68.868 0.024 0.000 1.110 152 T HN 0.001 8.693 8.240 0.036 -0.430 0.541 153 G N 1.828 110.637 108.800 0.016 0.000 2.494 153 G HA2 -0.181 3.887 3.960 0.008 0.000 0.297 153 G HA3 -0.181 3.783 3.960 0.007 0.000 0.297 153 G C -0.859 174.046 174.900 0.008 0.000 0.971 153 G CA 0.299 45.404 45.100 0.009 0.000 1.378 153 G HN -0.389 7.785 8.290 0.019 0.127 0.456 154 K N 5.311 125.714 120.400 0.006 0.000 11.238 154 K HA -0.464 3.859 4.320 0.004 0.000 0.527 154 K C 0.019 176.623 176.600 0.007 0.000 0.396 154 K CA 2.815 59.105 56.287 0.005 0.000 1.912 154 K CB -1.001 31.501 32.500 0.003 0.000 0.792 154 K HN -0.089 8.165 8.250 0.006 0.000 1.257 155 N N 0.795 119.499 118.700 0.007 0.000 2.270 155 N HA 0.024 4.768 4.740 0.007 0.000 0.198 155 N C 0.223 175.740 175.510 0.010 0.000 1.117 155 N CA -0.225 52.830 53.050 0.008 0.000 0.845 155 N CB 1.061 39.551 38.487 0.006 0.000 0.980 155 N HN -0.018 8.343 8.380 0.006 0.023 0.486 156 G N -0.816 107.991 108.800 0.012 0.000 2.155 156 G HA2 -0.330 3.640 3.960 0.017 0.000 0.135 156 G HA3 -0.330 3.726 3.960 0.019 -0.084 0.135 156 G C -1.332 173.578 174.900 0.018 0.000 1.023 156 G CA -0.490 44.620 45.100 0.017 0.000 0.688 156 G HN -0.320 7.756 8.290 0.011 0.221 0.499 157 R N 0.005 120.513 120.500 0.014 0.000 2.316 157 R HA -0.108 4.388 4.340 0.014 -0.148 0.314 157 R C 0.622 176.933 176.300 0.019 0.000 1.069 157 R CA -0.282 55.827 56.100 0.014 0.000 0.959 157 R CB 0.676 30.981 30.300 0.009 0.000 0.987 157 R HN -0.281 7.885 8.270 0.012 0.111 0.446 158 V N 7.126 127.054 119.914 0.023 0.000 2.390 158 V HA -0.148 4.238 4.120 0.040 -0.241 0.260 158 V C -0.672 175.441 176.094 0.031 0.000 1.043 158 V CA 1.239 63.559 62.300 0.033 0.000 1.047 158 V CB -1.370 30.472 31.823 0.032 0.000 1.066 158 V HN 0.057 8.259 8.190 0.020 0.000 0.481 159 L N 6.108 127.346 121.223 0.025 0.000 2.448 159 L HA 0.265 4.604 4.340 -0.001 0.000 0.258 159 L C 1.256 178.126 176.870 -0.001 0.000 1.104 159 L CA -1.973 52.869 54.840 0.003 0.000 0.800 159 L CB 0.627 42.680 42.059 -0.011 0.000 1.241 159 L HN -0.129 8.418 8.230 0.028 -0.300 0.472 160 K N 0.568 120.925 120.400 -0.071 0.000 2.160 160 K HA -0.502 3.704 4.320 -0.190 0.000 0.206 160 K C 2.058 178.613 176.600 -0.076 0.000 1.047 160 K CA 4.180 60.362 56.287 -0.175 0.000 0.930 160 K CB -0.377 31.922 32.500 -0.335 0.000 0.720 160 K HN 0.570 8.770 8.250 -0.084 0.000 0.450 161 E N -2.519 117.660 120.200 -0.034 0.000 2.072 161 E HA -0.298 4.051 4.350 -0.000 0.000 0.191 161 E C 2.193 178.830 176.600 0.063 0.000 0.985 161 E CA 3.195 59.599 56.400 0.007 0.000 0.801 161 E CB -0.401 29.299 29.700 -0.000 0.000 0.750 161 E HN 0.463 8.766 8.360 -0.042 0.031 0.452 162 D N -0.128 120.315 120.400 0.072 0.000 2.097 162 D HA -0.236 4.467 4.640 0.105 0.000 0.195 162 D C 2.247 178.656 176.300 0.181 0.000 0.989 162 D CA 3.258 57.324 54.000 0.110 0.000 0.827 162 D CB -0.288 40.566 40.800 0.090 0.000 0.966 162 D HN -0.464 7.835 8.370 0.047 0.099 0.456 163 I N -0.219 120.469 120.570 0.196 0.000 2.127 163 I HA -0.495 3.801 4.170 0.210 0.000 0.241 163 I C 2.127 178.457 176.117 0.354 0.000 1.075 163 I CA 2.758 64.227 61.300 0.281 0.000 1.334 163 I CB -1.187 37.080 38.000 0.445 0.000 1.040 163 I HN -0.205 8.099 8.210 0.156 0.000 0.405 164 D N -0.296 120.305 120.400 0.335 0.000 2.182 164 D HA -0.295 4.572 4.640 0.379 0.000 0.201 164 D C 2.387 178.811 176.300 0.205 0.000 0.986 164 D CA 3.828 58.000 54.000 0.287 0.000 0.847 164 D CB -0.408 40.494 40.800 0.170 0.000 0.942 164 D HN -0.075 8.456 8.370 0.269 0.000 0.467 165 A N -1.102 121.825 122.820 0.179 0.000 1.970 165 A HA -0.200 4.178 4.320 0.097 0.000 0.216 165 A C 1.131 178.803 177.584 0.148 0.000 1.170 165 A CA 2.527 54.642 52.037 0.131 0.000 0.645 165 A CB -0.477 18.583 19.000 0.100 0.000 0.816 165 A HN -0.348 7.780 8.150 0.181 0.131 0.447 166 F N 0.182 120.170 119.950 0.063 0.000 2.134 166 F HA -0.365 4.183 4.527 0.035 0.000 0.299 166 F C 1.848 177.669 175.800 0.036 0.000 1.097 166 F CA 3.487 61.514 58.000 0.045 0.000 1.264 166 F CB 0.333 39.362 39.000 0.048 0.000 1.001 166 F HN -0.208 8.098 8.300 0.356 0.208 0.479 167 L N -2.613 118.814 121.223 0.340 0.000 2.095 167 L HA -0.168 4.291 4.340 0.199 0.000 0.204 167 L C 1.645 178.560 176.870 0.075 0.000 1.080 167 L CA 1.675 56.638 54.840 0.204 0.000 0.759 167 L CB -1.173 41.007 42.059 0.201 0.000 0.914 167 L HN -0.259 8.203 8.230 0.387 0.000 0.439 168 A N -4.036 118.835 122.820 0.085 0.000 2.640 168 A HA 0.237 4.576 4.320 0.033 0.000 0.282 168 A C 0.084 177.676 177.584 0.014 0.000 1.357 168 A CA -0.064 52.001 52.037 0.047 0.000 0.946 168 A CB -0.614 18.426 19.000 0.066 0.000 1.065 168 A HN -0.498 7.730 8.150 0.131 0.000 0.541 169 G N -1.712 107.073 108.800 -0.026 0.000 4.424 169 G HA2 0.219 4.270 3.960 -0.046 0.000 0.287 169 G HA3 0.219 4.161 3.960 -0.031 0.000 0.287 169 G C -0.454 174.379 174.900 -0.111 0.000 1.023 169 G CA -0.296 44.772 45.100 -0.054 0.000 0.790 169 G HN -0.748 7.416 8.290 -0.046 0.099 0.468 170 G N 0.000 108.731 108.800 -0.115 0.000 5.446 170 G HA2 0.000 nan 3.960 nan 0.000 0.244 170 G HA3 0.000 3.852 3.960 -0.181 0.000 0.244 170 G CA 0.000 45.020 45.100 -0.133 0.000 0.502 170 G HN 0.000 8.240 8.290 -0.083 0.000 0.925