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 1w4k_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 3.960 3.960 -0.000 0.000 0.244 125 G C 0.000 174.900 174.900 -0.001 0.000 0.946 125 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 126 S N 0.192 115.891 115.700 -0.002 0.000 2.536 126 S HA 0.232 4.701 4.470 -0.001 0.000 0.287 126 S C -0.246 174.352 174.600 -0.003 0.000 1.101 126 S CA -0.348 57.851 58.200 -0.002 0.000 0.950 126 S CB 1.228 64.426 63.200 -0.003 0.000 1.056 126 S HN -0.058 8.251 8.310 -0.002 0.000 0.481 127 R N 2.533 123.031 120.500 -0.003 0.000 2.480 127 R HA 0.021 4.359 4.340 -0.004 0.000 0.277 127 R C -0.928 175.368 176.300 -0.007 0.000 1.008 127 R CA 0.146 56.244 56.100 -0.004 0.000 1.090 127 R CB -0.047 30.251 30.300 -0.003 0.000 1.234 127 R HN 0.214 8.482 8.270 -0.003 0.000 0.549 128 E N -3.106 117.090 120.200 -0.008 0.000 9.124 128 E HA -0.275 4.068 4.350 -0.011 0.000 0.465 128 E C -1.387 175.205 176.600 -0.013 0.000 1.360 128 E CA 0.407 56.800 56.400 -0.011 0.000 2.361 128 E CB 0.555 30.248 29.700 -0.011 0.000 1.026 128 E HN -0.572 7.690 8.360 -0.006 0.094 0.374 129 V N 1.266 121.169 119.914 -0.019 0.000 2.508 129 V HA -0.076 4.032 4.120 -0.021 0.000 0.281 129 V C 0.800 176.880 176.094 -0.024 0.000 1.041 129 V CA 0.154 62.440 62.300 -0.024 0.000 1.016 129 V CB -0.772 31.030 31.823 -0.035 0.000 0.984 129 V HN -0.137 8.041 8.190 -0.019 0.000 0.478 130 A N 7.515 130.324 122.820 -0.020 0.000 2.284 130 A HA 0.390 4.699 4.320 -0.019 0.000 0.317 130 A C -1.713 175.856 177.584 -0.025 0.000 1.120 130 A CA -0.875 51.150 52.037 -0.019 0.000 0.900 130 A CB 2.099 21.091 19.000 -0.012 0.000 1.319 130 A HN 0.240 nan 8.150 nan 0.000 0.494 131 A N -0.898 121.908 122.820 -0.023 0.000 2.684 131 A HA 0.257 4.652 4.320 -0.028 -0.092 0.289 131 A C -1.391 176.182 177.584 -0.019 0.000 1.139 131 A CA -0.341 51.680 52.037 -0.027 0.000 0.793 131 A CB 0.471 19.449 19.000 -0.037 0.000 1.334 131 A HN 0.087 8.226 8.150 -0.019 0.000 0.408 132 M N 0.570 120.162 119.600 -0.013 0.000 2.203 132 M HA -0.109 4.367 4.480 -0.008 0.000 0.285 132 M C -1.439 174.856 176.300 -0.009 0.000 1.093 132 M CA 1.072 56.367 55.300 -0.008 0.000 1.126 132 M CB -1.173 31.424 32.600 -0.004 0.000 1.374 132 M HN -0.214 8.069 8.290 -0.012 0.000 0.426 133 P HA -0.137 4.278 4.420 -0.009 0.000 0.215 133 P C 1.094 178.390 177.300 -0.006 0.000 1.157 133 P CA 2.893 65.989 63.100 -0.007 0.000 0.859 133 P CB -0.761 30.937 31.700 -0.005 0.000 0.786 134 A N -1.708 121.110 122.820 -0.003 0.000 1.892 134 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 134 A C 2.089 179.672 177.584 -0.001 0.000 1.188 134 A CA 3.152 55.189 52.037 -0.000 0.000 0.631 134 A CB -1.126 17.876 19.000 0.003 0.000 0.822 134 A HN 0.226 8.375 8.150 -0.002 0.000 0.447 135 A N -3.270 119.548 122.820 -0.003 0.000 1.968 135 A HA -0.313 4.007 4.320 -0.001 0.000 0.217 135 A C 2.101 179.676 177.584 -0.016 0.000 1.169 135 A CA 2.378 54.411 52.037 -0.007 0.000 0.638 135 A CB -0.884 18.111 19.000 -0.009 0.000 0.812 135 A HN 0.284 8.432 8.150 -0.003 0.000 0.446 136 R N -1.817 118.673 120.500 -0.017 0.000 2.066 136 R HA -0.305 4.017 4.340 -0.029 0.000 0.232 136 R C 2.378 178.668 176.300 -0.017 0.000 1.131 136 R CA 2.696 58.783 56.100 -0.021 0.000 0.955 136 R CB -0.433 29.855 30.300 -0.019 0.000 0.851 136 R HN -0.112 8.049 8.270 -0.014 0.101 0.432 137 R N -0.207 120.286 120.500 -0.011 0.000 2.070 137 R HA -0.270 4.065 4.340 -0.009 0.000 0.232 137 R C 2.524 178.821 176.300 -0.006 0.000 1.138 137 R CA 3.740 59.836 56.100 -0.008 0.000 0.936 137 R CB -0.094 30.203 30.300 -0.004 0.000 0.839 137 R HN 0.342 8.487 8.270 -0.009 0.120 0.429 138 L N -3.565 117.656 121.223 -0.004 0.000 2.046 138 L HA -0.228 4.113 4.340 0.001 0.000 0.208 138 L C 1.726 178.593 176.870 -0.004 0.000 1.077 138 L CA 3.330 58.170 54.840 -0.000 0.000 0.747 138 L CB -1.095 40.967 42.059 0.005 0.000 0.896 138 L HN -0.343 7.885 8.230 -0.003 0.000 0.432 139 A N -0.397 122.415 122.820 -0.013 0.000 1.940 139 A HA -0.393 3.914 4.320 -0.021 0.000 0.219 139 A C 2.113 179.684 177.584 -0.022 0.000 1.176 139 A CA 3.258 55.280 52.037 -0.024 0.000 0.631 139 A CB -1.039 17.936 19.000 -0.042 0.000 0.814 139 A HN 0.260 8.294 8.150 -0.014 0.108 0.446 140 K N -2.959 117.430 120.400 -0.018 0.000 2.228 140 K HA -0.176 4.133 4.320 -0.019 0.000 0.202 140 K C 2.054 178.648 176.600 -0.009 0.000 1.051 140 K CA 2.413 58.691 56.287 -0.015 0.000 0.960 140 K CB -0.005 32.486 32.500 -0.014 0.000 0.743 140 K HN -0.339 7.802 8.250 -0.017 0.099 0.458 141 E N -1.276 118.920 120.200 -0.006 0.000 2.230 141 E HA -0.155 4.194 4.350 -0.002 0.000 0.192 141 E C 1.375 177.976 176.600 0.001 0.000 0.987 141 E CA 2.057 58.456 56.400 -0.002 0.000 0.841 141 E CB 0.266 29.966 29.700 0.000 0.000 0.783 141 E HN -0.492 7.738 8.360 -0.006 0.127 0.481 142 L N -2.626 118.598 121.223 0.002 0.000 2.354 142 L HA 0.071 4.417 4.340 0.010 0.000 0.212 142 L C 0.612 177.485 176.870 0.005 0.000 1.091 142 L CA 0.907 55.752 54.840 0.007 0.000 0.828 142 L CB 1.089 43.156 42.059 0.013 0.000 0.973 142 L HN 0.069 8.081 8.230 -0.001 0.217 0.461 143 G N -1.243 107.555 108.800 -0.003 0.000 2.248 143 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.252 143 G HA3 -0.371 3.582 3.960 -0.011 0.000 0.252 143 G C -0.872 174.022 174.900 -0.009 0.000 1.085 143 G CA 0.016 45.112 45.100 -0.006 0.000 0.845 143 G HN -0.329 7.957 8.290 -0.007 0.000 0.494 144 I N -0.101 120.456 120.570 -0.021 0.000 2.406 144 I HA 0.084 4.239 4.170 -0.025 0.000 0.290 144 I C -1.491 174.575 176.117 -0.084 0.000 0.999 144 I CA -1.601 59.676 61.300 -0.039 0.000 1.124 144 I CB 2.020 40.004 38.000 -0.026 0.000 1.289 144 I HN -0.363 7.833 8.210 -0.023 0.000 0.441 145 D N 8.965 129.304 120.400 -0.101 0.000 2.383 145 D HA -0.174 4.409 4.640 -0.095 0.000 0.275 145 D C 0.051 176.229 176.300 -0.204 0.000 1.344 145 D CA 1.089 55.013 54.000 -0.127 0.000 0.984 145 D CB 0.621 41.353 40.800 -0.112 0.000 1.104 145 D HN 0.372 8.695 8.370 -0.079 0.000 0.524 146 A N 5.752 128.473 122.820 -0.165 0.000 1.908 146 A HA -0.294 3.887 4.320 -0.231 0.000 0.218 146 A C 0.251 177.699 177.584 -0.226 0.000 1.181 146 A CA 2.897 54.820 52.037 -0.190 0.000 0.627 146 A CB -0.312 18.617 19.000 -0.118 0.000 0.818 146 A HN 0.006 8.085 8.150 -0.118 0.000 0.445 147 S N -3.103 112.494 115.700 -0.171 0.000 2.359 147 S HA -0.371 4.020 4.470 -0.133 0.000 0.224 147 S C 1.606 176.076 174.600 -0.217 0.000 1.035 147 S CA 2.547 60.655 58.200 -0.153 0.000 1.018 147 S CB -0.132 63.008 63.200 -0.101 0.000 0.876 147 S HN -0.049 8.170 8.310 -0.138 0.008 0.448 148 K N 0.555 120.801 120.400 -0.256 0.000 2.211 148 K HA -0.210 3.996 4.320 -0.190 0.000 0.204 148 K C 0.311 176.490 176.600 -0.702 0.000 1.047 148 K CA 1.696 57.794 56.287 -0.316 0.000 0.935 148 K CB -0.305 32.053 32.500 -0.238 0.000 0.728 148 K HN -0.642 7.622 8.250 -0.219 -0.146 0.452 149 V N 1.348 120.737 119.914 -0.876 0.000 2.287 149 V HA -0.099 2.358 4.120 -2.772 0.000 0.246 149 V C -1.199 174.554 176.094 -0.568 0.000 1.165 149 V CA -1.394 60.134 62.300 -1.286 0.000 1.088 149 V CB -1.595 29.725 31.823 -0.839 0.000 1.242 149 V HN -0.855 6.816 8.190 -0.597 0.161 0.497 150 K N 8.110 128.282 120.400 -0.380 0.000 2.161 150 K HA -0.281 3.991 4.320 -0.080 0.000 0.260 150 K C -0.108 176.504 176.600 0.019 0.000 1.158 150 K CA 0.414 56.669 56.287 -0.052 0.000 1.172 150 K CB -0.764 31.801 32.500 0.108 0.000 0.917 150 K HN -0.651 7.272 8.250 -0.544 0.000 0.410 151 G N 2.750 111.533 108.800 -0.028 0.000 2.441 151 G HA2 0.008 4.041 3.960 -0.015 0.000 0.243 151 G HA3 0.008 4.106 3.960 0.027 -0.122 0.243 151 G C -0.544 174.373 174.900 0.028 0.000 1.281 151 G CA -0.186 44.917 45.100 0.005 0.000 0.854 151 G HN -0.389 7.860 8.290 -0.069 0.000 0.560 152 T N 2.376 116.955 114.554 0.041 0.000 3.132 152 T HA 0.105 4.474 4.350 0.032 0.000 0.274 152 T C 0.317 175.032 174.700 0.026 0.000 1.011 152 T CA -1.890 60.233 62.100 0.037 0.000 0.899 152 T CB 0.910 69.808 68.868 0.050 0.000 1.089 152 T HN -0.099 8.478 8.240 0.048 -0.309 0.543 153 G N 2.129 110.941 108.800 0.020 0.000 2.527 153 G HA2 0.138 4.235 3.960 0.011 0.000 0.248 153 G HA3 0.138 4.107 3.960 0.016 0.000 0.248 153 G C -2.433 172.473 174.900 0.010 0.000 1.231 153 G CA -1.597 43.512 45.100 0.014 0.000 0.838 153 G HN -0.441 7.724 8.290 0.018 0.137 0.570 154 P HA -0.227 4.198 4.420 0.007 0.000 0.251 154 P C -0.013 177.290 177.300 0.004 0.000 1.154 154 P CA 1.851 64.954 63.100 0.006 0.000 0.805 154 P CB -0.634 31.069 31.700 0.005 0.000 0.759 155 G N 2.634 111.436 108.800 0.003 0.000 2.134 155 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.209 155 G HA3 -0.259 3.702 3.960 0.001 0.000 0.209 155 G C 0.064 174.964 174.900 -0.001 0.000 0.993 155 G CA -0.466 44.634 45.100 0.001 0.000 0.669 155 G HN 0.176 8.469 8.290 0.005 0.000 0.519 156 G N -1.015 107.786 108.800 0.001 0.000 2.147 156 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.244 156 G HA3 -0.354 3.608 3.960 0.003 0.000 0.244 156 G C -0.528 174.369 174.900 -0.006 0.000 1.005 156 G CA -0.067 45.032 45.100 -0.001 0.000 0.713 156 G HN 0.091 8.384 8.290 0.004 0.000 0.515 157 V N -1.051 118.861 119.914 -0.004 0.000 2.432 157 V HA 0.192 4.449 4.120 -0.014 -0.145 0.271 157 V C -0.437 175.653 176.094 -0.006 0.000 1.046 157 V CA -2.276 60.019 62.300 -0.008 0.000 0.945 157 V CB 0.341 32.161 31.823 -0.005 0.000 0.992 157 V HN -0.645 7.423 8.190 0.000 0.122 0.471 158 I N 4.670 125.230 120.570 -0.017 0.000 2.671 158 I HA -0.051 4.116 4.170 -0.004 0.000 0.285 158 I C -0.251 175.865 176.117 -0.001 0.000 1.148 158 I CA 0.064 61.355 61.300 -0.016 0.000 1.386 158 I CB -1.519 36.451 38.000 -0.051 0.000 1.406 158 I HN -0.058 8.042 8.210 -0.026 0.094 0.540 159 T N 1.747 116.311 114.554 0.016 0.000 2.868 159 T HA -0.018 4.340 4.350 0.012 0.000 0.292 159 T C 1.954 176.669 174.700 0.025 0.000 1.028 159 T CA -1.959 60.153 62.100 0.020 0.000 1.059 159 T CB 1.790 70.674 68.868 0.026 0.000 0.991 159 T HN -0.310 8.208 8.240 0.025 -0.264 0.531 160 V N 2.107 122.034 119.914 0.021 0.000 2.324 160 V HA -0.467 3.665 4.120 0.020 0.000 0.250 160 V C 1.890 178.006 176.094 0.037 0.000 1.060 160 V CA 4.246 66.560 62.300 0.024 0.000 1.042 160 V CB -1.088 30.745 31.823 0.018 0.000 0.650 160 V HN -0.028 8.172 8.190 0.017 0.000 0.450 161 E N -2.075 118.148 120.200 0.039 0.000 2.204 161 E HA -0.347 4.028 4.350 0.043 0.000 0.195 161 E C 1.787 178.431 176.600 0.074 0.000 0.990 161 E CA 3.916 60.344 56.400 0.047 0.000 0.821 161 E CB -0.824 28.899 29.700 0.038 0.000 0.750 161 E HN 0.356 8.728 8.360 0.032 0.007 0.477 162 D N -0.330 120.121 120.400 0.085 0.000 2.097 162 D HA -0.182 4.557 4.640 0.166 0.000 0.197 162 D C 2.039 178.451 176.300 0.185 0.000 0.984 162 D CA 3.194 57.279 54.000 0.141 0.000 0.826 162 D CB -0.220 40.648 40.800 0.114 0.000 0.973 162 D HN -0.369 7.876 8.370 0.063 0.163 0.460 163 V N -1.142 118.835 119.914 0.105 0.000 2.379 163 V HA -0.343 3.838 4.120 0.102 0.000 0.245 163 V C 1.615 177.782 176.094 0.121 0.000 1.044 163 V CA 2.525 64.879 62.300 0.091 0.000 1.036 163 V CB -1.345 30.491 31.823 0.022 0.000 0.664 163 V HN -0.175 8.056 8.190 0.068 0.000 0.453 164 K N 0.825 121.279 120.400 0.089 0.000 2.032 164 K HA -0.387 3.972 4.320 0.065 0.000 0.209 164 K C 1.943 178.597 176.600 0.091 0.000 1.048 164 K CA 3.755 60.086 56.287 0.074 0.000 0.927 164 K CB -0.286 32.243 32.500 0.050 0.000 0.712 164 K HN 0.560 8.747 8.250 0.074 0.108 0.441 165 R N -1.401 119.160 120.500 0.101 0.000 2.075 165 R HA -0.266 4.247 4.340 0.046 -0.145 0.232 165 R C 2.055 178.420 176.300 0.108 0.000 1.126 165 R CA 2.624 58.771 56.100 0.078 0.000 0.963 165 R CB -0.731 29.602 30.300 0.054 0.000 0.858 165 R HN -0.382 7.950 8.270 0.104 0.000 0.435 166 W N 2.295 123.595 121.300 -0.000 0.000 2.379 166 W HA -0.046 4.841 4.660 -0.000 -0.227 0.307 166 W C 1.741 178.260 176.519 -0.000 0.000 1.200 166 W CA 2.703 60.048 57.345 -0.000 0.000 1.297 166 W CB -0.095 29.365 29.460 -0.000 0.000 1.140 166 W HN -0.232 8.145 8.180 0.328 0.000 0.507 167 A N -2.791 120.215 122.820 0.310 0.000 1.902 167 A HA -0.410 4.042 4.320 0.219 0.000 0.217 167 A C 1.595 179.251 177.584 0.119 0.000 1.181 167 A CA 3.313 55.463 52.037 0.187 0.000 0.623 167 A CB -0.714 18.352 19.000 0.110 0.000 0.818 167 A HN 0.482 8.686 8.150 0.282 0.115 0.443 168 E N -1.839 118.414 120.200 0.088 0.000 2.110 168 E HA -0.408 3.968 4.350 0.044 0.000 0.193 168 E C 1.929 178.547 176.600 0.030 0.000 0.988 168 E CA 2.738 59.167 56.400 0.048 0.000 0.804 168 E CB -0.532 29.189 29.700 0.035 0.000 0.745 168 E HN -0.220 8.201 8.360 0.100 0.000 0.458 169 E N -0.093 120.118 120.200 0.018 0.000 2.085 169 E HA -0.362 3.967 4.350 -0.034 0.000 0.194 169 E C 2.313 178.909 176.600 -0.007 0.000 0.994 169 E CA 2.854 59.236 56.400 -0.030 0.000 0.801 169 E CB -0.430 29.198 29.700 -0.120 0.000 0.743 169 E HN -0.179 8.108 8.360 0.037 0.096 0.453 170 T N -0.534 114.044 114.554 0.040 0.000 2.635 170 T HA -0.360 4.015 4.350 0.041 0.000 0.267 170 T C 2.094 176.815 174.700 0.035 0.000 1.040 170 T CA 3.219 65.353 62.100 0.056 0.000 1.156 170 T CB -0.633 68.301 68.868 0.110 0.000 0.863 170 T HN -0.511 7.776 8.240 0.077 0.000 0.430 171 A N 0.590 123.431 122.820 0.036 0.000 2.015 171 A HA -0.213 4.121 4.320 0.024 0.000 0.219 171 A C 1.022 178.614 177.584 0.013 0.000 1.163 171 A CA 2.026 54.077 52.037 0.024 0.000 0.646 171 A CB -0.418 18.598 19.000 0.026 0.000 0.806 171 A HN -0.647 7.531 8.150 0.047 0.000 0.448 172 K N -2.450 117.955 120.400 0.008 0.000 2.148 172 K HA -0.219 4.101 4.320 0.000 0.000 0.204 172 K C 0.199 176.796 176.600 -0.006 0.000 1.050 172 K CA 1.383 57.669 56.287 -0.002 0.000 0.942 172 K CB 0.252 32.745 32.500 -0.011 0.000 0.724 172 K HN -0.203 7.822 8.250 0.011 0.231 0.446 173 A N -1.013 121.804 122.820 -0.005 0.000 2.505 173 A HA -0.102 4.211 4.320 -0.013 0.000 0.271 173 A C -0.021 177.562 177.584 -0.001 0.000 1.112 173 A CA 1.236 53.269 52.037 -0.007 0.000 0.781 173 A CB -0.212 18.785 19.000 -0.005 0.000 1.059 173 A HN -0.465 7.565 8.150 -0.003 0.118 0.508 174 T N 1.345 115.897 114.554 -0.004 0.000 3.018 174 T HA -0.040 4.311 4.350 0.001 0.000 0.246 174 T C 0.518 175.217 174.700 -0.001 0.000 1.026 174 T CA -0.062 62.037 62.100 -0.001 0.000 1.081 174 T CB 0.199 69.066 68.868 -0.002 0.000 0.970 174 T HN 0.132 8.368 8.240 -0.007 0.000 0.475 175 A N 0.000 122.818 122.820 -0.004 0.000 2.254 175 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 175 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 175 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 175 A HN 0.000 8.146 8.150 -0.006 0.000 0.486