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 1w4f_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 4.734 4.740 -0.010 0.000 0.220 126 N C 0.000 175.502 175.510 -0.014 0.000 1.280 126 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 126 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 127 R N 2.884 123.375 120.500 -0.015 0.000 2.607 127 R HA 0.242 4.569 4.340 -0.022 0.000 0.278 127 R C -0.302 175.986 176.300 -0.020 0.000 1.637 127 R CA 0.421 56.510 56.100 -0.019 0.000 1.325 127 R CB 0.870 31.159 30.300 -0.017 0.000 1.211 127 R HN 0.287 8.549 8.270 -0.013 0.000 0.565 128 R N 4.218 124.704 120.500 -0.023 0.000 3.752 128 R HA 0.123 4.451 4.340 -0.020 0.000 0.291 128 R C -1.146 175.136 176.300 -0.031 0.000 1.433 128 R CA -0.539 55.547 56.100 -0.023 0.000 1.518 128 R CB -0.453 29.835 30.300 -0.021 0.000 1.413 128 R HN 0.167 8.422 8.270 -0.025 0.000 0.676 129 V N 1.885 121.780 119.914 -0.032 0.000 2.546 129 V HA -0.034 4.055 4.120 -0.051 0.000 0.284 129 V C -0.408 175.666 176.094 -0.033 0.000 1.050 129 V CA -0.683 61.593 62.300 -0.040 0.000 0.981 129 V CB 1.094 32.892 31.823 -0.042 0.000 0.990 129 V HN -0.284 7.835 8.190 -0.028 0.054 0.474 130 I N 7.041 127.588 120.570 -0.038 0.000 2.468 130 I HA 0.157 4.313 4.170 -0.022 0.000 0.284 130 I C -2.066 174.034 176.117 -0.028 0.000 1.038 130 I CA -0.262 61.021 61.300 -0.028 0.000 1.083 130 I CB 1.839 39.823 38.000 -0.025 0.000 1.223 130 I HN 0.226 8.407 8.210 -0.049 0.000 0.443 131 A N 6.025 128.834 122.820 -0.018 0.000 2.594 131 A HA 0.347 4.864 4.320 -0.010 -0.203 0.296 131 A C -2.197 175.385 177.584 -0.002 0.000 1.056 131 A CA -0.559 51.472 52.037 -0.010 0.000 0.693 131 A CB 2.482 21.474 19.000 -0.012 0.000 1.278 131 A HN 0.089 8.229 8.150 -0.016 0.000 0.408 132 M N 0.852 120.454 119.600 0.003 0.000 2.245 132 M HA 0.083 4.563 4.480 0.000 0.000 0.312 132 M C -0.365 175.940 176.300 0.009 0.000 1.070 132 M CA -0.164 55.138 55.300 0.004 0.000 1.162 132 M CB 0.220 32.822 32.600 0.003 0.000 1.448 132 M HN -0.170 8.123 8.290 0.005 0.000 0.446 133 P HA -0.101 4.324 4.420 0.008 0.000 0.222 133 P C -0.096 177.214 177.300 0.018 0.000 1.147 133 P CA 2.387 65.492 63.100 0.009 0.000 0.790 133 P CB 0.035 31.738 31.700 0.005 0.000 0.780 134 S N -1.372 114.340 115.700 0.020 0.000 2.456 134 S HA -0.078 4.412 4.470 0.034 0.000 0.224 134 S C 1.808 176.447 174.600 0.065 0.000 1.035 134 S CA 1.901 60.119 58.200 0.030 0.000 0.940 134 S CB -0.099 63.106 63.200 0.009 0.000 0.799 134 S HN -0.234 8.045 8.310 0.012 0.038 0.508 135 V N 3.685 123.635 119.914 0.060 0.000 2.307 135 V HA -0.329 3.895 4.120 0.173 0.000 0.245 135 V C 1.483 177.642 176.094 0.109 0.000 1.045 135 V CA 3.346 65.712 62.300 0.110 0.000 1.024 135 V CB -0.897 30.968 31.823 0.070 0.000 0.651 135 V HN -0.294 7.823 8.190 0.035 0.094 0.449 136 R N -1.826 118.705 120.500 0.052 0.000 2.139 136 R HA -0.455 3.891 4.340 0.010 0.000 0.243 136 R C 2.499 178.818 176.300 0.032 0.000 1.145 136 R CA 4.072 60.187 56.100 0.025 0.000 0.976 136 R CB -0.552 29.753 30.300 0.009 0.000 0.866 136 R HN -0.095 8.198 8.270 0.039 0.000 0.449 137 K N -1.000 119.434 120.400 0.058 0.000 2.116 137 K HA -0.191 4.148 4.320 0.032 0.000 0.203 137 K C 2.099 178.754 176.600 0.091 0.000 1.052 137 K CA 2.211 58.534 56.287 0.060 0.000 0.952 137 K CB -0.473 32.064 32.500 0.061 0.000 0.729 137 K HN -0.404 7.758 8.250 0.065 0.127 0.446 138 Y N 0.497 120.798 120.300 0.001 0.000 2.163 138 Y HA -0.416 4.140 4.550 0.010 0.000 0.288 138 Y C 1.482 177.389 175.900 0.013 0.000 1.136 138 Y CA 2.873 60.978 58.100 0.008 0.000 1.147 138 Y CB -0.009 38.457 38.460 0.009 0.000 0.987 138 Y HN -0.348 7.970 8.280 0.227 0.098 0.509 139 A N -1.087 121.670 122.820 -0.105 0.000 1.873 139 A HA -0.440 3.682 4.320 -0.329 0.000 0.215 139 A C 1.487 178.989 177.584 -0.137 0.000 1.186 139 A CA 3.523 55.451 52.037 -0.181 0.000 0.616 139 A CB -0.811 18.143 19.000 -0.077 0.000 0.823 139 A HN 0.869 8.959 8.150 0.078 0.106 0.442 140 R N -1.944 118.514 120.500 -0.070 0.000 2.139 140 R HA -0.339 3.973 4.340 -0.046 0.000 0.243 140 R C 2.364 178.630 176.300 -0.056 0.000 1.145 140 R CA 3.099 59.170 56.100 -0.048 0.000 0.976 140 R CB -0.214 30.074 30.300 -0.020 0.000 0.866 140 R HN -0.351 7.793 8.270 -0.038 0.104 0.449 141 E N -1.647 118.506 120.200 -0.078 0.000 2.122 141 E HA -0.148 4.179 4.350 -0.039 0.000 0.190 141 E C 1.705 178.235 176.600 -0.116 0.000 0.977 141 E CA 1.957 58.315 56.400 -0.070 0.000 0.820 141 E CB 0.114 29.795 29.700 -0.032 0.000 0.770 141 E HN -0.458 7.708 8.360 -0.088 0.141 0.462 142 K N -3.167 117.094 120.400 -0.232 0.000 2.505 142 K HA 0.019 4.240 4.320 -0.165 0.000 0.192 142 K C 0.733 177.268 176.600 -0.108 0.000 1.025 142 K CA -1.342 54.808 56.287 -0.229 0.000 1.086 142 K CB -0.669 31.553 32.500 -0.462 0.000 0.840 142 K HN 0.097 7.965 8.250 -0.319 0.191 0.514 143 G N -2.136 106.619 108.800 -0.074 0.000 2.168 143 G HA2 -0.425 3.530 3.960 -0.009 0.000 0.263 143 G HA3 -0.425 3.522 3.960 -0.022 0.000 0.263 143 G C -0.586 174.318 174.900 0.007 0.000 0.977 143 G CA 0.742 45.828 45.100 -0.024 0.000 0.659 143 G HN -0.273 7.861 8.290 -0.087 0.105 0.533 144 V N 0.536 120.437 119.914 -0.022 0.000 2.539 144 V HA -0.012 4.162 4.120 0.091 0.000 0.292 144 V C -1.169 174.873 176.094 -0.087 0.000 1.045 144 V CA -0.674 61.626 62.300 -0.001 0.000 0.945 144 V CB 1.290 33.124 31.823 0.018 0.000 0.993 144 V HN -0.220 7.779 8.190 -0.082 0.142 0.464 145 D N 3.502 123.813 120.400 -0.148 0.000 2.391 145 D HA 0.109 4.681 4.640 -0.112 0.000 0.245 145 D C 0.471 176.620 176.300 -0.252 0.000 1.069 145 D CA -2.209 51.697 54.000 -0.156 0.000 0.831 145 D CB 2.594 43.329 40.800 -0.108 0.000 1.204 145 D HN 0.047 8.309 8.370 -0.180 0.000 0.503 146 I N 4.107 124.568 120.570 -0.181 0.000 2.502 146 I HA -0.426 3.612 4.170 -0.220 0.000 0.258 146 I C 1.907 177.891 176.117 -0.221 0.000 1.172 146 I CA 1.565 62.752 61.300 -0.188 0.000 1.430 146 I CB -0.868 37.069 38.000 -0.106 0.000 1.086 146 I HN 0.661 8.796 8.210 -0.126 0.000 0.440 147 R N -0.941 119.443 120.500 -0.195 0.000 2.120 147 R HA -0.233 4.026 4.340 -0.135 0.000 0.234 147 R C 1.610 177.759 176.300 -0.252 0.000 1.123 147 R CA 3.011 59.009 56.100 -0.170 0.000 0.975 147 R CB 0.114 30.348 30.300 -0.111 0.000 0.866 147 R HN -0.017 8.465 8.270 -0.168 -0.312 0.446 148 L N -4.226 116.746 121.223 -0.418 0.000 2.591 148 L HA 0.032 4.137 4.340 -0.392 0.000 0.228 148 L C -0.561 175.554 176.870 -1.258 0.000 1.133 148 L CA 0.031 54.449 54.840 -0.704 0.000 0.880 148 L CB 0.060 41.709 42.059 -0.683 0.000 1.033 148 L HN -0.208 7.645 8.230 -0.405 0.134 0.450 149 V N -1.932 117.507 119.914 -0.791 0.000 2.555 149 V HA 0.092 3.816 4.120 -0.660 0.000 0.302 149 V C -0.706 175.239 176.094 -0.249 0.000 1.038 149 V CA -1.976 59.986 62.300 -0.564 0.000 0.887 149 V CB 2.367 33.945 31.823 -0.409 0.000 0.991 149 V HN -0.621 7.019 8.190 -0.556 0.217 0.434 150 Q N 6.520 126.247 119.800 -0.123 0.000 2.503 150 Q HA 0.092 4.390 4.340 -0.070 0.000 0.227 150 Q C -0.213 175.770 176.000 -0.028 0.000 1.109 150 Q CA -1.117 54.653 55.803 -0.054 0.000 0.922 150 Q CB 0.462 29.196 28.738 -0.006 0.000 1.249 150 Q HN 0.462 8.683 8.270 -0.082 0.000 0.530 151 G N 3.232 112.009 108.800 -0.039 0.000 2.305 151 G HA2 -0.115 3.933 3.960 -0.024 0.000 0.243 151 G HA3 -0.115 4.026 3.960 -0.012 -0.188 0.243 151 G C -0.519 174.377 174.900 -0.007 0.000 1.288 151 G CA 0.282 45.370 45.100 -0.020 0.000 0.901 151 G HN -0.065 8.191 8.290 -0.058 0.000 0.516 152 T N 1.928 116.483 114.554 0.002 0.000 3.266 152 T HA 0.088 4.440 4.350 0.003 0.000 0.278 152 T C -0.335 174.368 174.700 0.003 0.000 1.010 152 T CA -1.627 60.476 62.100 0.005 0.000 0.909 152 T CB -0.141 68.735 68.868 0.013 0.000 1.122 152 T HN -0.284 8.156 8.240 0.006 -0.196 0.536 153 G N 0.631 109.431 108.800 0.000 0.000 2.368 153 G HA2 0.196 4.155 3.960 -0.001 0.000 0.320 153 G HA3 0.196 4.156 3.960 0.001 0.000 0.320 153 G C -0.995 173.903 174.900 -0.002 0.000 1.158 153 G CA -1.131 43.969 45.100 -0.001 0.000 0.912 153 G HN -0.341 7.850 8.290 -0.002 0.098 0.456 154 K N 2.700 123.099 120.400 -0.002 0.000 10.248 154 K HA -0.551 3.768 4.320 -0.002 0.000 0.479 154 K C 0.053 176.651 176.600 -0.003 0.000 0.461 154 K CA 2.557 58.843 56.287 -0.003 0.000 1.712 154 K CB -1.327 31.171 32.500 -0.003 0.000 0.800 154 K HN 0.568 8.817 8.250 -0.001 0.000 1.182 155 N N 1.599 120.297 118.700 -0.004 0.000 2.389 155 N HA 0.094 4.831 4.740 -0.004 0.000 0.260 155 N C -0.792 174.714 175.510 -0.007 0.000 1.191 155 N CA 0.004 53.051 53.050 -0.005 0.000 0.885 155 N CB 0.865 39.348 38.487 -0.006 0.000 1.162 155 N HN -0.022 8.348 8.380 -0.005 0.007 0.512 156 G N -0.167 108.629 108.800 -0.006 0.000 2.140 156 G HA2 -0.449 3.442 3.960 -0.010 0.000 0.211 156 G HA3 -0.449 3.584 3.960 -0.006 -0.076 0.211 156 G C -1.203 173.689 174.900 -0.013 0.000 1.013 156 G CA -0.193 44.902 45.100 -0.009 0.000 0.705 156 G HN -0.408 7.696 8.290 -0.004 0.184 0.508 157 R N 0.027 120.521 120.500 -0.011 0.000 2.438 157 R HA -0.013 4.440 4.340 -0.018 -0.124 0.287 157 R C -0.345 175.948 176.300 -0.011 0.000 1.077 157 R CA -0.377 55.716 56.100 -0.013 0.000 1.034 157 R CB 1.216 31.511 30.300 -0.009 0.000 0.993 157 R HN 0.151 8.306 8.270 -0.008 0.109 0.459 158 V N 6.572 126.476 119.914 -0.017 0.000 2.572 158 V HA -0.128 4.142 4.120 -0.009 -0.154 0.291 158 V C -1.071 175.028 176.094 0.008 0.000 1.039 158 V CA 0.614 62.908 62.300 -0.011 0.000 1.055 158 V CB -0.244 31.561 31.823 -0.031 0.000 0.969 158 V HN 0.477 8.531 8.190 -0.024 0.123 0.482 159 L N 4.679 125.913 121.223 0.019 0.000 2.332 159 L HA 0.227 4.574 4.340 0.011 0.000 0.269 159 L C 0.917 177.812 176.870 0.042 0.000 1.016 159 L CA -2.035 52.816 54.840 0.019 0.000 0.809 159 L CB 1.579 43.643 42.059 0.008 0.000 1.280 159 L HN -0.155 8.389 8.230 0.021 -0.301 0.447 160 K N 1.976 122.378 120.400 0.004 0.000 2.152 160 K HA -0.452 3.931 4.320 0.104 0.000 0.206 160 K C 1.341 177.948 176.600 0.010 0.000 1.048 160 K CA 4.266 60.529 56.287 -0.041 0.000 0.933 160 K CB -0.481 31.861 32.500 -0.264 0.000 0.721 160 K HN 0.580 8.817 8.250 -0.022 0.000 0.447 161 E N -3.153 117.051 120.200 0.008 0.000 2.106 161 E HA -0.274 4.095 4.350 0.031 0.000 0.192 161 E C 2.029 178.685 176.600 0.094 0.000 0.984 161 E CA 3.358 59.781 56.400 0.038 0.000 0.806 161 E CB -0.743 28.969 29.700 0.019 0.000 0.750 161 E HN 0.405 8.736 8.360 -0.009 0.024 0.458 162 D N 0.351 120.805 120.400 0.091 0.000 2.097 162 D HA -0.246 4.459 4.640 0.109 0.000 0.195 162 D C 2.186 178.588 176.300 0.170 0.000 0.989 162 D CA 3.299 57.364 54.000 0.108 0.000 0.827 162 D CB -0.167 40.670 40.800 0.060 0.000 0.966 162 D HN -0.373 7.910 8.370 0.066 0.127 0.456 163 I N -0.591 120.098 120.570 0.198 0.000 2.118 163 I HA -0.521 3.744 4.170 0.158 0.000 0.241 163 I C 1.995 178.297 176.117 0.308 0.000 1.070 163 I CA 2.887 64.338 61.300 0.250 0.000 1.327 163 I CB -1.371 36.860 38.000 0.385 0.000 1.034 163 I HN -0.191 8.129 8.210 0.182 0.000 0.405 164 D N -0.519 120.107 120.400 0.377 0.000 2.149 164 D HA -0.391 4.428 4.640 0.297 0.000 0.198 164 D C 2.092 178.509 176.300 0.195 0.000 0.990 164 D CA 3.401 57.575 54.000 0.290 0.000 0.839 164 D CB 0.289 41.230 40.800 0.234 0.000 0.948 164 D HN -0.358 8.260 8.370 0.414 0.000 0.460 165 A N -0.126 122.807 122.820 0.188 0.000 1.933 165 A HA -0.253 4.132 4.320 0.109 0.000 0.218 165 A C 1.756 179.456 177.584 0.194 0.000 1.175 165 A CA 2.941 55.073 52.037 0.158 0.000 0.628 165 A CB -0.849 18.241 19.000 0.151 0.000 0.814 165 A HN -0.129 8.038 8.150 0.193 0.098 0.444 166 W N -0.617 120.703 121.300 0.032 0.000 2.332 166 W HA -0.405 4.263 4.660 0.012 0.000 0.321 166 W C 2.100 178.623 176.519 0.007 0.000 1.219 166 W CA 3.285 60.639 57.345 0.015 0.000 1.277 166 W CB 0.232 29.697 29.460 0.007 0.000 1.161 166 W HN -0.273 8.041 8.180 0.397 0.105 0.476 167 L N -2.810 118.486 121.223 0.122 0.000 2.201 167 L HA -0.296 3.987 4.340 -0.094 0.000 0.212 167 L C 1.390 178.236 176.870 -0.041 0.000 1.105 167 L CA 2.118 56.954 54.840 -0.006 0.000 0.775 167 L CB -0.059 42.030 42.059 0.049 0.000 0.913 167 L HN -0.651 7.737 8.230 0.263 0.000 0.440 168 A N -4.037 118.785 122.820 0.003 0.000 2.640 168 A HA 0.185 4.494 4.320 -0.018 0.000 0.282 168 A C -0.199 177.361 177.584 -0.040 0.000 1.357 168 A CA -0.329 51.704 52.037 -0.007 0.000 0.946 168 A CB -0.269 18.750 19.000 0.032 0.000 1.065 168 A HN -0.093 7.962 8.150 0.056 0.128 0.541 169 G N -1.883 106.850 108.800 -0.111 0.000 3.979 169 G HA2 -0.084 3.822 3.960 -0.089 0.000 0.113 169 G HA3 -0.084 3.806 3.960 -0.116 0.000 0.113 169 G C -0.711 174.015 174.900 -0.290 0.000 1.904 169 G CA 0.271 45.287 45.100 -0.140 0.000 0.982 169 G HN -0.704 7.391 8.290 -0.156 0.102 0.300 170 G N 0.000 108.555 108.800 -0.409 0.000 5.446 170 G HA2 0.000 nan 3.960 nan 0.000 0.244 170 G HA3 0.000 3.263 3.960 -1.162 0.000 0.244 170 G CA 0.000 44.554 45.100 -0.910 0.000 0.502 170 G HN 0.000 8.154 8.290 -0.227 0.000 0.925