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 1w4j_1_A DATA FIRST_RESID 125 DATA SEQUENCE GSREVAAMPA ARRLAKELGI DASKVKGTGP GGVITVEDVK RWAEETAKAT DATA SEQUENCE A 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 125 G HA2 0.000 nan 3.960 nan 0.000 0.244 125 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 125 G C 0.000 174.896 174.900 -0.007 0.000 0.946 125 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 126 S N 0.636 116.332 115.700 -0.006 0.000 2.501 126 S HA 0.058 4.523 4.470 -0.007 0.000 0.220 126 S C 0.975 175.570 174.600 -0.008 0.000 0.997 126 S CA 0.521 58.717 58.200 -0.007 0.000 0.919 126 S CB 0.555 63.751 63.200 -0.006 0.000 0.778 126 S HN 0.217 8.523 8.310 -0.006 0.000 0.523 127 R N 1.317 121.812 120.500 -0.008 0.000 2.721 127 R HA 0.130 4.464 4.340 -0.009 0.000 0.296 127 R C -1.461 174.833 176.300 -0.011 0.000 1.174 127 R CA 0.098 56.192 56.100 -0.009 0.000 1.129 127 R CB -0.002 30.294 30.300 -0.008 0.000 1.316 127 R HN -0.116 8.113 8.270 -0.007 0.036 0.571 128 E N -0.970 119.223 120.200 -0.012 0.000 2.335 128 E HA 0.068 4.409 4.350 -0.014 0.000 0.280 128 E C -1.616 174.974 176.600 -0.016 0.000 0.918 128 E CA -0.602 55.790 56.400 -0.014 0.000 0.765 128 E CB 3.447 33.140 29.700 -0.012 0.000 1.218 128 E HN -0.310 7.940 8.360 -0.011 0.103 0.425 129 V N 2.571 122.473 119.914 -0.020 0.000 2.432 129 V HA 0.062 4.169 4.120 -0.023 0.000 0.275 129 V C -0.685 175.395 176.094 -0.022 0.000 1.043 129 V CA -0.826 61.460 62.300 -0.024 0.000 0.925 129 V CB -0.241 31.563 31.823 -0.032 0.000 0.985 129 V HN 0.226 8.404 8.190 -0.020 0.000 0.466 130 A N 7.327 130.135 122.820 -0.021 0.000 2.295 130 A HA 0.324 4.634 4.320 -0.017 0.000 0.318 130 A C -1.987 175.584 177.584 -0.022 0.000 1.134 130 A CA -0.949 51.077 52.037 -0.018 0.000 0.827 130 A CB 2.399 21.390 19.000 -0.014 0.000 1.136 130 A HN 0.068 8.205 8.150 -0.021 0.000 0.493 131 A N 2.318 125.126 122.820 -0.019 0.000 2.684 131 A HA 0.280 4.678 4.320 -0.022 -0.090 0.289 131 A C -1.521 176.054 177.584 -0.014 0.000 1.139 131 A CA -0.699 51.326 52.037 -0.020 0.000 0.793 131 A CB 0.782 19.766 19.000 -0.026 0.000 1.334 131 A HN 0.069 8.209 8.150 -0.016 0.000 0.408 132 M N 0.753 120.347 119.600 -0.011 0.000 2.203 132 M HA -0.073 4.403 4.480 -0.007 0.000 0.285 132 M C -1.525 174.771 176.300 -0.006 0.000 1.093 132 M CA 0.956 56.252 55.300 -0.007 0.000 1.126 132 M CB -1.077 31.520 32.600 -0.004 0.000 1.374 132 M HN -0.214 8.069 8.290 -0.011 0.000 0.426 133 P HA -0.136 4.282 4.420 -0.004 0.000 0.215 133 P C 1.084 178.384 177.300 -0.001 0.000 1.157 133 P CA 2.882 65.981 63.100 -0.003 0.000 0.859 133 P CB -0.762 30.937 31.700 -0.002 0.000 0.786 134 A N -1.659 121.162 122.820 0.001 0.000 1.873 134 A HA -0.297 4.026 4.320 0.004 0.000 0.218 134 A C 2.075 179.662 177.584 0.004 0.000 1.193 134 A CA 3.171 55.210 52.037 0.004 0.000 0.629 134 A CB -1.115 17.888 19.000 0.005 0.000 0.826 134 A HN 0.220 8.370 8.150 0.000 0.000 0.447 135 A N -2.864 119.957 122.820 0.002 0.000 1.969 135 A HA -0.324 4.000 4.320 0.008 0.000 0.218 135 A C 2.125 179.706 177.584 -0.004 0.000 1.169 135 A CA 2.380 54.418 52.037 0.001 0.000 0.635 135 A CB -0.905 18.093 19.000 -0.003 0.000 0.810 135 A HN 0.296 8.447 8.150 0.001 0.000 0.445 136 R N -1.626 118.870 120.500 -0.007 0.000 2.066 136 R HA -0.382 3.949 4.340 -0.016 0.000 0.232 136 R C 2.282 178.579 176.300 -0.005 0.000 1.131 136 R CA 3.671 59.765 56.100 -0.010 0.000 0.955 136 R CB 0.049 30.342 30.300 -0.010 0.000 0.851 136 R HN -0.168 7.996 8.270 -0.006 0.102 0.432 137 R N -0.018 120.481 120.500 -0.001 0.000 2.080 137 R HA -0.265 4.075 4.340 0.000 0.000 0.236 137 R C 2.608 178.911 176.300 0.005 0.000 1.137 137 R CA 3.255 59.356 56.100 0.002 0.000 0.943 137 R CB -0.400 29.902 30.300 0.003 0.000 0.846 137 R HN 0.378 8.528 8.270 -0.001 0.119 0.431 138 L N -3.438 117.790 121.223 0.008 0.000 2.083 138 L HA -0.188 4.161 4.340 0.015 0.000 0.209 138 L C 1.806 178.686 176.870 0.017 0.000 1.083 138 L CA 3.399 58.248 54.840 0.015 0.000 0.752 138 L CB -1.089 40.982 42.059 0.020 0.000 0.899 138 L HN -0.326 7.909 8.230 0.007 0.000 0.433 139 A N -0.316 122.509 122.820 0.009 0.000 1.940 139 A HA -0.385 3.943 4.320 0.014 0.000 0.219 139 A C 2.102 179.688 177.584 0.003 0.000 1.176 139 A CA 3.241 55.280 52.037 0.003 0.000 0.631 139 A CB -1.002 17.987 19.000 -0.017 0.000 0.814 139 A HN 0.231 8.267 8.150 0.005 0.116 0.446 140 K N -3.536 116.864 120.400 0.001 0.000 2.228 140 K HA -0.176 4.143 4.320 -0.001 0.000 0.202 140 K C 2.362 178.966 176.600 0.008 0.000 1.051 140 K CA 2.546 58.834 56.287 0.001 0.000 0.960 140 K CB -0.042 32.457 32.500 -0.002 0.000 0.743 140 K HN -0.228 7.924 8.250 -0.000 0.098 0.458 141 E N -1.189 119.017 120.200 0.011 0.000 2.299 141 E HA -0.130 4.227 4.350 0.012 0.000 0.193 141 E C 1.342 177.954 176.600 0.020 0.000 0.998 141 E CA 1.978 58.386 56.400 0.014 0.000 0.851 141 E CB 0.012 29.720 29.700 0.013 0.000 0.795 141 E HN -0.481 7.759 8.360 0.010 0.126 0.492 142 L N -2.526 118.714 121.223 0.027 0.000 2.354 142 L HA 0.116 4.478 4.340 0.037 0.000 0.212 142 L C 0.789 177.685 176.870 0.043 0.000 1.091 142 L CA 0.930 55.794 54.840 0.040 0.000 0.828 142 L CB 1.027 43.120 42.059 0.056 0.000 0.973 142 L HN 0.023 8.048 8.230 0.024 0.220 0.461 143 G N -1.466 107.353 108.800 0.032 0.000 2.203 143 G HA2 -0.381 3.599 3.960 0.033 0.000 0.231 143 G HA3 -0.381 3.589 3.960 0.017 0.000 0.231 143 G C -0.997 173.924 174.900 0.035 0.000 1.058 143 G CA -0.066 45.052 45.100 0.029 0.000 0.781 143 G HN -0.378 7.927 8.290 0.024 0.000 0.496 144 I N -0.550 120.034 120.570 0.023 0.000 2.530 144 I HA 0.202 4.380 4.170 0.012 0.000 0.297 144 I C -1.600 174.474 176.117 -0.072 0.000 1.011 144 I CA -1.594 59.702 61.300 -0.006 0.000 1.107 144 I CB 2.263 40.276 38.000 0.022 0.000 1.285 144 I HN -0.356 7.864 8.210 0.018 0.000 0.436 145 D N 7.892 128.218 120.400 -0.123 0.000 2.348 145 D HA -0.007 4.580 4.640 -0.088 0.000 0.259 145 D C 0.444 176.635 176.300 -0.183 0.000 1.296 145 D CA -0.087 53.834 54.000 -0.131 0.000 0.931 145 D CB -0.067 40.657 40.800 -0.127 0.000 1.067 145 D HN 0.302 8.591 8.370 -0.134 0.000 0.503 146 A N 6.622 129.364 122.820 -0.129 0.000 2.042 146 A HA -0.370 3.859 4.320 -0.152 0.000 0.222 146 A C 0.301 177.797 177.584 -0.146 0.000 1.167 146 A CA 2.564 54.523 52.037 -0.130 0.000 0.649 146 A CB -0.025 18.928 19.000 -0.078 0.000 0.809 146 A HN 0.056 8.151 8.150 -0.093 0.000 0.457 147 S N -3.922 111.700 115.700 -0.130 0.000 2.383 147 S HA -0.288 4.123 4.470 -0.098 0.000 0.227 147 S C 1.365 175.868 174.600 -0.162 0.000 1.026 147 S CA 2.681 60.811 58.200 -0.117 0.000 0.981 147 S CB -0.097 63.051 63.200 -0.087 0.000 0.818 147 S HN -0.337 7.867 8.310 -0.116 0.037 0.472 148 K N 1.180 121.442 120.400 -0.230 0.000 2.283 148 K HA -0.157 4.027 4.320 -0.227 0.000 0.202 148 K C -0.041 176.283 176.600 -0.459 0.000 1.048 148 K CA 1.541 57.632 56.287 -0.326 0.000 0.948 148 K CB 0.151 32.407 32.500 -0.408 0.000 0.742 148 K HN -0.126 7.860 8.250 -0.220 0.131 0.458 149 V N 0.028 119.695 119.914 -0.412 0.000 2.276 149 V HA -0.050 3.754 4.120 -0.527 0.000 0.249 149 V C -1.096 174.888 176.094 -0.183 0.000 1.160 149 V CA -1.516 60.564 62.300 -0.367 0.000 1.042 149 V CB -2.016 29.645 31.823 -0.270 0.000 1.224 149 V HN -0.950 6.924 8.190 -0.326 0.120 0.496 150 K N 7.671 127.986 120.400 -0.143 0.000 2.161 150 K HA -0.300 3.977 4.320 -0.071 0.000 0.260 150 K C -0.053 176.522 176.600 -0.042 0.000 1.158 150 K CA 0.469 56.715 56.287 -0.069 0.000 1.172 150 K CB -0.920 31.559 32.500 -0.034 0.000 0.917 150 K HN -0.501 7.644 8.250 -0.176 0.000 0.410 151 G N 2.973 111.746 108.800 -0.044 0.000 2.378 151 G HA2 -0.038 3.980 3.960 -0.029 0.000 0.255 151 G HA3 -0.038 4.081 3.960 -0.021 -0.171 0.255 151 G C -0.716 174.176 174.900 -0.014 0.000 1.270 151 G CA -0.129 44.955 45.100 -0.026 0.000 0.876 151 G HN -0.349 7.908 8.290 -0.056 0.000 0.521 152 T N 4.268 118.819 114.554 -0.004 0.000 3.132 152 T HA 0.116 4.465 4.350 -0.003 0.000 0.274 152 T C 0.266 174.966 174.700 0.000 0.000 1.011 152 T CA -1.887 60.213 62.100 -0.000 0.000 0.899 152 T CB 0.756 69.628 68.868 0.006 0.000 1.089 152 T HN -0.089 8.455 8.240 -0.001 -0.305 0.543 153 G N 2.113 110.912 108.800 -0.002 0.000 2.569 153 G HA2 0.147 4.224 3.960 -0.002 0.000 0.249 153 G HA3 0.147 4.108 3.960 0.002 0.000 0.249 153 G C -2.519 172.379 174.900 -0.002 0.000 1.216 153 G CA -1.593 43.506 45.100 -0.001 0.000 0.845 153 G HN -0.422 7.726 8.290 -0.004 0.139 0.568 154 P HA -0.227 4.192 4.420 -0.001 0.000 0.251 154 P C -0.027 177.271 177.300 -0.003 0.000 1.154 154 P CA 1.845 64.944 63.100 -0.002 0.000 0.805 154 P CB -0.636 31.064 31.700 -0.001 0.000 0.759 155 G N 3.002 111.799 108.800 -0.004 0.000 2.134 155 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.209 155 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.209 155 G C 0.092 174.987 174.900 -0.008 0.000 0.993 155 G CA -0.406 44.691 45.100 -0.005 0.000 0.669 155 G HN 0.178 8.466 8.290 -0.003 0.000 0.519 156 G N -1.624 107.171 108.800 -0.008 0.000 2.160 156 G HA2 -0.356 3.596 3.960 -0.012 0.000 0.251 156 G HA3 -0.356 3.597 3.960 -0.011 0.000 0.251 156 G C -0.570 174.321 174.900 -0.014 0.000 1.008 156 G CA -0.138 44.956 45.100 -0.011 0.000 0.724 156 G HN 0.024 8.310 8.290 -0.006 0.000 0.514 157 V N -0.316 119.591 119.914 -0.011 0.000 2.461 157 V HA 0.314 4.565 4.120 -0.016 -0.141 0.275 157 V C -0.645 175.441 176.094 -0.014 0.000 1.047 157 V CA -2.290 60.002 62.300 -0.013 0.000 0.955 157 V CB 0.455 32.273 31.823 -0.009 0.000 0.988 157 V HN -0.579 7.485 8.190 -0.009 0.122 0.471 158 I N 4.492 125.049 120.570 -0.020 0.000 2.671 158 I HA 0.019 4.177 4.170 -0.020 0.000 0.285 158 I C 0.024 176.135 176.117 -0.010 0.000 1.148 158 I CA -0.039 61.248 61.300 -0.022 0.000 1.386 158 I CB -1.132 36.845 38.000 -0.039 0.000 1.406 158 I HN -0.011 8.089 8.210 -0.024 0.095 0.540 159 T N 3.456 118.009 114.554 -0.001 0.000 2.868 159 T HA 0.028 4.379 4.350 0.003 0.000 0.292 159 T C 1.836 176.543 174.700 0.012 0.000 1.028 159 T CA -1.928 60.175 62.100 0.006 0.000 1.059 159 T CB 1.687 70.560 68.868 0.009 0.000 0.991 159 T HN -0.174 8.329 8.240 -0.001 -0.264 0.531 160 V N 2.162 122.084 119.914 0.013 0.000 2.392 160 V HA -0.451 3.680 4.120 0.018 0.000 0.249 160 V C 1.772 177.884 176.094 0.029 0.000 1.059 160 V CA 4.060 66.372 62.300 0.019 0.000 1.051 160 V CB -1.120 30.712 31.823 0.016 0.000 0.658 160 V HN -0.029 8.167 8.190 0.010 0.000 0.455 161 E N -1.445 118.772 120.200 0.028 0.000 2.204 161 E HA -0.329 4.043 4.350 0.036 0.000 0.194 161 E C 1.705 178.336 176.600 0.052 0.000 0.989 161 E CA 3.497 59.919 56.400 0.035 0.000 0.824 161 E CB -0.470 29.247 29.700 0.028 0.000 0.756 161 E HN 0.306 8.668 8.360 0.022 0.011 0.477 162 D N -0.073 120.355 120.400 0.048 0.000 2.084 162 D HA -0.204 4.482 4.640 0.077 0.000 0.196 162 D C 2.166 178.525 176.300 0.098 0.000 0.985 162 D CA 3.283 57.321 54.000 0.063 0.000 0.826 162 D CB -0.203 40.615 40.800 0.029 0.000 0.978 162 D HN -0.386 7.843 8.370 0.033 0.161 0.456 163 V N -0.656 119.299 119.914 0.068 0.000 2.358 163 V HA -0.396 3.780 4.120 0.092 0.000 0.246 163 V C 2.059 178.238 176.094 0.141 0.000 1.047 163 V CA 3.250 65.603 62.300 0.089 0.000 1.035 163 V CB -1.162 30.686 31.823 0.042 0.000 0.658 163 V HN -0.264 7.951 8.190 0.042 0.000 0.452 164 K N 0.180 120.638 120.400 0.097 0.000 2.025 164 K HA -0.308 4.062 4.320 0.085 0.000 0.207 164 K C 2.456 179.112 176.600 0.095 0.000 1.049 164 K CA 3.811 60.149 56.287 0.085 0.000 0.933 164 K CB -0.247 32.285 32.500 0.053 0.000 0.714 164 K HN 0.202 8.496 8.250 0.073 0.000 0.438 165 R N -1.608 118.951 120.500 0.098 0.000 2.081 165 R HA -0.308 4.059 4.340 0.045 0.000 0.235 165 R C 2.362 178.725 176.300 0.106 0.000 1.131 165 R CA 3.558 59.707 56.100 0.082 0.000 0.960 165 R CB -0.228 30.119 30.300 0.079 0.000 0.856 165 R HN -0.222 7.995 8.270 0.094 0.109 0.436 166 W N 0.665 121.965 121.300 -0.000 0.000 2.407 166 W HA -0.176 4.692 4.660 -0.000 -0.208 0.305 166 W C 1.375 177.894 176.519 -0.000 0.000 1.196 166 W CA 3.526 60.871 57.345 -0.000 0.000 1.311 166 W CB 0.155 29.615 29.460 -0.000 0.000 1.135 166 W HN -0.272 8.096 8.180 0.312 0.000 0.514 167 A N -2.484 120.540 122.820 0.339 0.000 1.948 167 A HA -0.485 4.030 4.320 0.325 0.000 0.220 167 A C 2.029 179.614 177.584 0.002 0.000 1.177 167 A CA 3.296 55.456 52.037 0.206 0.000 0.636 167 A CB -0.825 18.278 19.000 0.172 0.000 0.815 167 A HN 0.415 8.676 8.150 0.368 0.110 0.449 168 E N -2.513 117.677 120.200 -0.017 0.000 2.158 168 E HA -0.326 3.995 4.350 -0.048 0.000 0.191 168 E C 2.025 178.541 176.600 -0.140 0.000 0.982 168 E CA 2.555 58.920 56.400 -0.059 0.000 0.823 168 E CB -0.536 29.148 29.700 -0.028 0.000 0.766 168 E HN -0.035 8.331 8.360 0.030 0.012 0.468 169 E N -0.194 119.870 120.200 -0.226 0.000 2.160 169 E HA -0.318 3.903 4.350 -0.214 0.000 0.195 169 E C 2.437 178.798 176.600 -0.398 0.000 0.991 169 E CA 2.774 58.979 56.400 -0.326 0.000 0.810 169 E CB -0.205 29.216 29.700 -0.465 0.000 0.742 169 E HN -0.135 7.994 8.360 -0.193 0.116 0.466 170 T N -1.693 112.571 114.554 -0.483 0.000 2.770 170 T HA -0.214 3.876 4.350 -0.432 0.000 0.258 170 T C 1.878 176.458 174.700 -0.200 0.000 1.039 170 T CA 3.022 64.882 62.100 -0.400 0.000 1.143 170 T CB -0.382 68.245 68.868 -0.402 0.000 0.866 170 T HN -0.395 7.526 8.240 -0.488 0.026 0.428 171 A N 1.629 124.364 122.820 -0.142 0.000 1.969 171 A HA -0.236 4.042 4.320 -0.070 0.000 0.218 171 A C 1.140 178.675 177.584 -0.081 0.000 1.169 171 A CA 2.416 54.403 52.037 -0.084 0.000 0.635 171 A CB -0.675 18.293 19.000 -0.053 0.000 0.810 171 A HN -0.716 7.345 8.150 -0.149 0.000 0.445 172 K N -3.814 116.526 120.400 -0.101 0.000 2.147 172 K HA -0.245 4.037 4.320 -0.063 0.000 0.205 172 K C -0.407 176.144 176.600 -0.081 0.000 1.049 172 K CA 1.647 57.883 56.287 -0.084 0.000 0.936 172 K CB 0.362 32.806 32.500 -0.094 0.000 0.722 172 K HN 0.143 8.185 8.250 -0.128 0.131 0.446 173 A N -1.781 120.978 122.820 -0.102 0.000 2.484 173 A HA 0.004 4.278 4.320 -0.076 0.000 0.268 173 A C 0.158 177.705 177.584 -0.061 0.000 1.114 173 A CA 0.411 52.396 52.037 -0.086 0.000 0.780 173 A CB -0.039 18.897 19.000 -0.106 0.000 1.061 173 A HN -0.700 7.242 8.150 -0.133 0.129 0.505 174 T N 2.920 117.446 114.554 -0.047 0.000 2.815 174 T HA -0.127 4.202 4.350 -0.034 0.000 0.244 174 T C 0.786 175.468 174.700 -0.030 0.000 1.040 174 T CA 0.713 62.793 62.100 -0.035 0.000 1.176 174 T CB -0.102 68.749 68.868 -0.028 0.000 0.880 174 T HN 0.191 8.403 8.240 -0.046 0.000 0.414 175 A N 0.000 122.804 122.820 -0.027 0.000 2.254 175 A HA 0.000 4.309 4.320 -0.018 0.000 0.244 175 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 175 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 175 A HN 0.000 8.133 8.150 -0.028 0.000 0.486