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 1mbk_1_A DATA FIRST_RESID 142 DATA SEQUENCE VKKTSWTEEE DRIIYQAHKR LGNRWAEIAK LLPGRTDNAI KNHWNSTMRR DATA SEQUENCE KV 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 142 V HA 0.000 4.122 4.120 0.003 0.000 0.244 142 V C 0.000 176.098 176.094 0.006 0.000 1.182 142 V CA 0.000 62.302 62.300 0.003 0.000 1.235 142 V CB 0.000 31.824 31.823 0.002 0.000 1.184 143 K N 0.704 121.106 120.400 0.004 0.000 2.533 143 K HA 0.263 4.586 4.320 0.006 0.000 0.272 143 K C -1.332 175.265 176.600 -0.006 0.000 0.985 143 K CA -0.223 56.066 56.287 0.003 0.000 0.876 143 K CB 1.347 33.852 32.500 0.008 0.000 1.452 143 K HN -0.245 8.006 8.250 0.001 0.000 0.439 144 K N -1.423 118.969 120.400 -0.014 0.000 2.907 144 K HA 0.098 4.405 4.320 -0.021 0.000 0.175 144 K C -0.291 176.287 176.600 -0.036 0.000 1.860 144 K CA 0.544 56.818 56.287 -0.022 0.000 1.404 144 K CB 0.986 33.477 32.500 -0.017 0.000 2.100 144 K HN 0.904 9.145 8.250 -0.015 0.000 0.616 145 T N -0.352 114.178 114.554 -0.039 0.000 3.583 145 T HA 0.347 4.649 4.350 -0.079 0.000 0.266 145 T C -1.156 173.503 174.700 -0.069 0.000 1.296 145 T CA -0.234 61.830 62.100 -0.061 0.000 1.668 145 T CB 0.660 69.499 68.868 -0.049 0.000 0.832 145 T HN -0.016 8.208 8.240 -0.027 0.000 0.649 146 S N 0.028 115.678 115.700 -0.084 0.000 2.636 146 S HA 0.129 4.535 4.470 -0.106 0.000 0.268 146 S C -1.023 173.513 174.600 -0.106 0.000 1.159 146 S CA -0.568 57.588 58.200 -0.072 0.000 0.815 146 S CB 1.239 64.450 63.200 0.018 0.000 1.130 146 S HN -0.481 7.778 8.310 -0.085 0.000 0.471 147 W N 1.737 122.920 121.300 -0.194 0.000 2.347 147 W HA -0.074 4.468 4.660 -0.198 0.000 0.333 147 W C -0.056 176.398 176.519 -0.108 0.000 1.383 147 W CA 0.430 57.627 57.345 -0.247 0.000 1.283 147 W CB 0.694 29.747 29.460 -0.679 0.000 1.253 147 W HN 0.096 8.354 8.180 0.130 0.000 0.563 148 T N -0.542 114.102 114.554 0.150 0.000 2.909 148 T HA 0.113 4.513 4.350 0.083 0.000 0.289 148 T C 1.018 175.813 174.700 0.158 0.000 1.005 148 T CA -1.429 60.739 62.100 0.112 0.000 1.084 148 T CB 2.028 70.931 68.868 0.059 0.000 0.975 148 T HN -0.249 8.058 8.240 0.112 0.000 0.509 149 E N 3.341 123.604 120.200 0.106 0.000 2.153 149 E HA -0.418 3.993 4.350 0.103 0.000 0.194 149 E C 1.546 178.206 176.600 0.100 0.000 0.988 149 E CA 3.407 59.861 56.400 0.090 0.000 0.811 149 E CB -1.316 28.410 29.700 0.043 0.000 0.746 149 E HN 0.587 8.993 8.360 0.077 0.000 0.466 150 E N -1.126 119.131 120.200 0.095 0.000 2.047 150 E HA -0.229 4.172 4.350 0.085 0.000 0.191 150 E C 2.286 178.971 176.600 0.142 0.000 0.987 150 E CA 2.566 59.024 56.400 0.097 0.000 0.799 150 E CB -0.542 29.201 29.700 0.072 0.000 0.752 150 E HN 0.286 8.679 8.360 0.081 0.016 0.449 151 E N -0.728 119.579 120.200 0.178 0.000 2.077 151 E HA -0.283 4.196 4.350 0.215 0.000 0.193 151 E C 2.274 179.064 176.600 0.317 0.000 0.989 151 E CA 2.662 59.216 56.400 0.258 0.000 0.800 151 E CB -0.216 29.672 29.700 0.314 0.000 0.746 151 E HN -0.785 7.670 8.360 0.157 0.000 0.452 152 D N -1.107 119.474 120.400 0.302 0.000 2.190 152 D HA -0.329 4.495 4.640 0.307 0.000 0.200 152 D C 1.915 178.376 176.300 0.268 0.000 0.992 152 D CA 3.619 57.782 54.000 0.272 0.000 0.854 152 D CB -0.050 40.861 40.800 0.186 0.000 0.936 152 D HN -0.134 8.335 8.370 0.279 0.068 0.462 153 R N -1.457 119.174 120.500 0.217 0.000 2.103 153 R HA -0.376 4.106 4.340 0.238 0.000 0.242 153 R C 2.026 178.501 176.300 0.292 0.000 1.142 153 R CA 3.356 59.596 56.100 0.233 0.000 0.960 153 R CB -0.319 30.078 30.300 0.161 0.000 0.858 153 R HN -0.657 7.587 8.270 0.184 0.136 0.439 154 I N -1.334 119.386 120.570 0.249 0.000 2.202 154 I HA -0.351 3.931 4.170 0.186 0.000 0.242 154 I C 2.175 178.441 176.117 0.250 0.000 1.091 154 I CA 2.085 63.518 61.300 0.221 0.000 1.368 154 I CB -1.020 37.101 38.000 0.202 0.000 1.058 154 I HN -0.369 7.879 8.210 0.236 0.103 0.410 155 I N -0.196 120.564 120.570 0.317 0.000 2.208 155 I HA -0.623 3.714 4.170 0.277 0.000 0.245 155 I C 1.891 178.262 176.117 0.424 0.000 1.097 155 I CA 4.303 65.817 61.300 0.356 0.000 1.363 155 I CB -0.535 37.715 38.000 0.418 0.000 1.051 155 I HN -0.719 7.619 8.210 0.326 0.068 0.413 156 Y N 0.620 121.159 120.300 0.399 0.000 2.114 156 Y HA -0.534 4.411 4.550 0.658 0.000 0.284 156 Y C 1.571 177.623 175.900 0.253 0.000 1.143 156 Y CA 3.603 61.951 58.100 0.414 0.000 1.135 156 Y CB -0.120 38.505 38.460 0.275 0.000 0.980 156 Y HN 0.363 8.983 8.280 0.567 0.000 0.499 157 Q N -0.739 119.098 119.800 0.061 0.000 2.061 157 Q HA -0.510 3.656 4.340 -0.290 0.000 0.204 157 Q C 2.493 178.430 176.000 -0.104 0.000 0.984 157 Q CA 3.455 59.206 55.803 -0.087 0.000 0.846 157 Q CB -0.055 28.733 28.738 0.084 0.000 0.902 157 Q HN 0.096 8.563 8.270 0.329 0.000 0.421 158 A N -1.059 121.752 122.820 -0.015 0.000 1.872 158 A HA -0.277 4.004 4.320 -0.065 0.000 0.214 158 A C 1.516 179.020 177.584 -0.133 0.000 1.187 158 A CA 3.223 55.231 52.037 -0.049 0.000 0.614 158 A CB -1.163 17.843 19.000 0.010 0.000 0.826 158 A HN 0.213 8.404 8.150 0.068 0.000 0.442 159 H N 1.338 120.262 119.070 -0.243 0.000 2.387 159 H HA -0.183 4.260 4.556 -0.488 -0.179 0.299 159 H C 2.857 177.975 175.328 -0.349 0.000 1.090 159 H CA 3.535 59.331 56.048 -0.418 0.000 1.332 159 H CB 0.249 29.607 29.762 -0.673 0.000 1.386 159 H HN 0.325 8.514 8.280 0.038 0.114 0.516 160 K N -0.916 119.359 120.400 -0.208 0.000 2.209 160 K HA -0.205 4.045 4.320 -0.118 0.000 0.204 160 K C 1.559 178.022 176.600 -0.229 0.000 1.048 160 K CA 2.502 58.652 56.287 -0.229 0.000 0.940 160 K CB -0.097 32.160 32.500 -0.405 0.000 0.729 160 K HN 0.222 8.328 8.250 -0.219 0.013 0.451 161 R N -3.381 116.980 120.500 -0.231 0.000 2.142 161 R HA -0.023 4.221 4.340 -0.160 0.000 0.204 161 R C 1.911 178.076 176.300 -0.226 0.000 1.059 161 R CA 1.975 57.962 56.100 -0.188 0.000 1.055 161 R CB 1.194 31.411 30.300 -0.139 0.000 0.976 161 R HN -0.520 7.457 8.270 -0.233 0.154 0.483 162 L N -4.862 116.190 121.223 -0.285 0.000 2.354 162 L HA 0.010 4.204 4.340 -0.243 0.000 0.212 162 L C 0.642 177.239 176.870 -0.456 0.000 1.091 162 L CA 0.644 55.297 54.840 -0.310 0.000 0.828 162 L CB 0.632 42.527 42.059 -0.274 0.000 0.973 162 L HN 0.037 7.986 8.230 -0.289 0.107 0.461 163 G N -1.850 106.536 108.800 -0.690 0.000 2.484 163 G HA2 -0.275 2.997 3.960 -1.258 0.000 0.225 163 G HA3 -0.275 3.279 3.960 -0.678 0.000 0.225 163 G C 0.076 174.194 174.900 -1.304 0.000 1.250 163 G CA -0.220 44.285 45.100 -0.991 0.000 0.926 163 G HN -0.285 7.475 8.290 -0.681 0.122 0.581 164 N N 3.578 121.618 118.700 -1.100 0.000 2.683 164 N HA -0.147 3.123 4.740 -2.450 0.000 0.256 164 N C -0.239 174.352 175.510 -1.531 0.000 1.270 164 N CA 0.026 52.129 53.050 -1.579 0.000 0.954 164 N CB -1.053 36.961 38.487 -0.789 0.000 1.289 164 N HN 0.267 8.186 8.380 -0.768 0.000 0.508 165 R N 2.037 121.913 120.500 -1.040 0.000 4.390 165 R HA 0.082 4.125 4.340 -0.495 0.000 0.229 165 R C -0.157 175.900 176.300 -0.405 0.000 1.674 165 R CA -1.124 54.623 56.100 -0.589 0.000 1.526 165 R CB -1.709 28.365 30.300 -0.378 0.000 1.418 165 R HN -0.144 7.425 8.270 -0.967 0.121 0.790 166 W N 0.099 121.353 121.300 -0.077 0.000 2.387 166 W HA -0.390 4.247 4.660 -0.037 0.000 0.272 166 W C 1.422 177.935 176.519 -0.010 0.000 1.224 166 W CA 2.346 59.669 57.345 -0.037 0.000 1.210 166 W CB -1.042 28.406 29.460 -0.020 0.000 1.125 166 W HN -0.286 7.060 8.180 -1.276 0.068 0.572 167 A N -1.283 121.613 122.820 0.126 0.000 1.948 167 A HA -0.359 4.030 4.320 0.116 0.000 0.220 167 A C 2.255 179.871 177.584 0.053 0.000 1.177 167 A CA 2.931 55.017 52.037 0.082 0.000 0.636 167 A CB -0.801 18.216 19.000 0.028 0.000 0.815 167 A HN 0.344 8.486 8.150 0.042 0.033 0.449 168 E N -1.904 118.304 120.200 0.012 0.000 2.127 168 E HA -0.052 4.307 4.350 0.016 0.000 0.191 168 E C 2.280 178.902 176.600 0.037 0.000 0.964 168 E CA 1.647 58.050 56.400 0.006 0.000 0.832 168 E CB 0.398 30.074 29.700 -0.040 0.000 0.790 168 E HN -0.537 7.692 8.360 -0.029 0.114 0.465 169 I N 0.583 121.181 120.570 0.048 0.000 2.208 169 I HA -0.523 3.690 4.170 0.072 0.000 0.245 169 I C 1.836 178.044 176.117 0.152 0.000 1.097 169 I CA 4.158 65.518 61.300 0.100 0.000 1.363 169 I CB -0.409 37.672 38.000 0.136 0.000 1.051 169 I HN 0.117 8.333 8.210 0.011 0.000 0.413 170 A N -2.039 120.887 122.820 0.178 0.000 1.902 170 A HA -0.343 4.106 4.320 0.215 0.000 0.217 170 A C 1.028 178.687 177.584 0.125 0.000 1.181 170 A CA 3.138 55.282 52.037 0.179 0.000 0.623 170 A CB -0.736 18.373 19.000 0.182 0.000 0.818 170 A HN 0.249 8.386 8.150 0.188 0.126 0.443 171 K N -3.006 117.450 120.400 0.093 0.000 2.057 171 K HA -0.262 4.096 4.320 0.064 0.000 0.206 171 K C 1.984 178.622 176.600 0.063 0.000 1.050 171 K CA 2.272 58.598 56.287 0.066 0.000 0.935 171 K CB -0.072 32.456 32.500 0.047 0.000 0.715 171 K HN -0.740 7.479 8.250 0.091 0.085 0.439 172 L N -2.606 118.656 121.223 0.066 0.000 2.131 172 L HA -0.262 4.107 4.340 0.047 0.000 0.210 172 L C 0.852 177.768 176.870 0.078 0.000 1.092 172 L CA 1.790 56.667 54.840 0.061 0.000 0.759 172 L CB 0.305 42.398 42.059 0.057 0.000 0.903 172 L HN -0.213 8.058 8.230 0.069 0.000 0.435 173 L N -3.365 117.921 121.223 0.106 0.000 2.436 173 L HA 0.079 4.486 4.340 0.111 0.000 0.265 173 L C -0.408 176.513 176.870 0.085 0.000 1.168 173 L CA -1.290 53.621 54.840 0.119 0.000 0.815 173 L CB -0.838 41.331 42.059 0.184 0.000 1.109 173 L HN -0.614 7.585 8.230 0.119 0.102 0.462 174 P HA -0.013 4.429 4.420 0.036 0.000 0.196 174 P C 0.276 177.593 177.300 0.028 0.000 1.130 174 P CA 0.917 64.040 63.100 0.037 0.000 0.860 174 P CB 0.084 31.798 31.700 0.023 0.000 0.705 175 G N 0.392 109.193 108.800 0.002 0.000 3.709 175 G HA2 0.036 3.994 3.960 -0.003 0.000 0.272 175 G HA3 0.036 3.972 3.960 -0.041 0.000 0.272 175 G C -0.781 174.103 174.900 -0.025 0.000 1.259 175 G CA -0.783 44.306 45.100 -0.018 0.000 1.512 175 G HN 0.321 8.606 8.290 -0.009 0.000 0.625 176 R N 0.419 120.941 120.500 0.037 0.000 2.873 176 R HA 0.368 4.729 4.340 0.035 0.000 0.264 176 R C -1.854 174.521 176.300 0.126 0.000 1.026 176 R CA -2.004 54.155 56.100 0.098 0.000 1.002 176 R CB 2.380 32.822 30.300 0.236 0.000 1.174 176 R HN -0.699 7.521 8.270 0.058 0.084 0.488 177 T N -3.132 111.523 114.554 0.168 0.000 2.883 177 T HA 0.247 4.668 4.350 0.119 0.000 0.296 177 T C -0.266 174.528 174.700 0.155 0.000 1.117 177 T CA -1.975 60.206 62.100 0.135 0.000 1.006 177 T CB 2.818 71.741 68.868 0.092 0.000 1.191 177 T HN -0.204 8.175 8.240 0.233 0.000 0.508 178 D N 1.942 122.420 120.400 0.130 0.000 2.103 178 D HA -0.367 4.395 4.640 0.204 0.000 0.190 178 D C 1.518 177.828 176.300 0.018 0.000 0.997 178 D CA 4.606 58.684 54.000 0.130 0.000 0.833 178 D CB 0.254 41.138 40.800 0.141 0.000 0.961 178 D HN 0.465 8.904 8.370 0.115 0.000 0.447 179 N N -1.369 117.346 118.700 0.026 0.000 2.069 179 N HA -0.296 4.411 4.740 -0.054 0.000 0.191 179 N C 1.974 177.484 175.510 -0.000 0.000 1.031 179 N CA 3.432 56.476 53.050 -0.009 0.000 0.852 179 N CB -0.466 38.035 38.487 0.023 0.000 1.018 179 N HN 0.165 8.578 8.380 0.054 0.000 0.423 180 A N 0.244 123.123 122.820 0.098 0.000 1.865 180 A HA -0.270 4.177 4.320 0.211 0.000 0.217 180 A C 2.148 179.873 177.584 0.235 0.000 1.191 180 A CA 2.920 55.099 52.037 0.238 0.000 0.623 180 A CB -0.532 18.668 19.000 0.334 0.000 0.826 180 A HN -0.610 7.605 8.150 0.107 0.000 0.444 181 I N -1.583 119.067 120.570 0.133 0.000 2.252 181 I HA -0.608 3.349 4.170 -0.355 0.000 0.245 181 I C 1.790 177.579 176.117 -0.546 0.000 1.102 181 I CA 4.382 65.582 61.300 -0.167 0.000 1.385 181 I CB -0.208 37.794 38.000 0.004 0.000 1.064 181 I HN -0.100 8.220 8.210 0.183 0.000 0.414 182 K N 0.744 120.686 120.400 -0.763 0.000 1.991 182 K HA -0.544 2.388 4.320 -2.313 0.000 0.212 182 K C 1.788 178.053 176.600 -0.558 0.000 1.049 182 K CA 4.556 60.139 56.287 -1.175 0.000 0.932 182 K CB -0.094 31.905 32.500 -0.836 0.000 0.717 182 K HN 0.427 8.281 8.250 -0.485 0.106 0.441 183 N N -2.866 115.676 118.700 -0.264 0.000 2.188 183 N HA -0.300 4.368 4.740 -0.120 0.000 0.184 183 N C 1.653 177.107 175.510 -0.092 0.000 1.018 183 N CA 2.909 55.887 53.050 -0.120 0.000 0.858 183 N CB -0.156 38.312 38.487 -0.033 0.000 0.989 183 N HN -0.158 8.095 8.380 -0.211 0.000 0.426 184 H N 1.190 120.137 119.070 -0.206 0.000 2.290 184 H HA -0.274 4.189 4.556 -0.155 0.000 0.298 184 H C 1.366 176.528 175.328 -0.275 0.000 1.087 184 H CA 3.151 59.033 56.048 -0.278 0.000 1.291 184 H CB 0.261 29.627 29.762 -0.660 0.000 1.369 184 H HN -0.457 7.804 8.280 -0.031 0.000 0.492 185 W N -1.335 119.501 121.300 -0.773 0.000 2.355 185 W HA -0.279 3.876 4.660 -0.841 0.000 0.309 185 W C 1.315 177.589 176.519 -0.407 0.000 1.206 185 W CA 3.138 60.076 57.345 -0.678 0.000 1.284 185 W CB 0.314 29.448 29.460 -0.544 0.000 1.145 185 W HN 0.503 8.360 8.180 -0.361 0.107 0.502 186 N N -0.571 118.120 118.700 -0.014 0.000 3.210 186 N HA -0.102 4.703 4.740 0.108 0.000 0.314 186 N C -1.315 174.156 175.510 -0.065 0.000 1.291 186 N CA 1.603 54.668 53.050 0.024 0.000 1.202 186 N CB -1.150 37.358 38.487 0.035 0.000 1.475 186 N HN -0.124 8.181 8.380 -0.125 0.000 0.554 187 S N -0.896 114.719 115.700 -0.143 0.000 4.199 187 S HA 0.117 4.540 4.470 -0.078 0.000 0.180 187 S C 0.630 175.126 174.600 -0.174 0.000 1.034 187 S CA 1.006 59.135 58.200 -0.119 0.000 1.276 187 S CB 0.871 64.026 63.200 -0.075 0.000 1.471 187 S HN 0.204 8.281 8.310 -0.233 0.093 0.439 188 T N 3.617 117.994 114.554 -0.294 0.000 2.904 188 T HA 0.017 4.249 4.350 -0.197 0.000 0.243 188 T C 0.890 175.314 174.700 -0.460 0.000 1.024 188 T CA 2.890 64.798 62.100 -0.320 0.000 1.158 188 T CB 0.736 69.411 68.868 -0.322 0.000 0.867 188 T HN 0.219 8.230 8.240 -0.381 0.000 0.429 189 M N 1.813 120.945 119.600 -0.780 0.000 3.706 189 M HA 0.036 4.041 4.480 -0.792 0.000 0.204 189 M C -0.660 175.133 176.300 -0.845 0.000 1.455 189 M CA -0.311 54.342 55.300 -1.079 0.000 1.659 189 M CB -2.202 29.128 32.600 -2.116 0.000 1.076 189 M HN -0.479 7.265 8.290 -0.910 0.000 0.577 190 R N -0.884 119.367 120.500 -0.415 0.000 2.196 190 R HA 0.190 4.457 4.340 -0.122 0.000 0.186 190 R C 1.634 177.856 176.300 -0.131 0.000 1.163 190 R CA 0.705 56.690 56.100 -0.191 0.000 1.146 190 R CB 1.163 31.393 30.300 -0.117 0.000 1.113 190 R HN -0.041 7.936 8.270 -0.365 0.074 0.513 191 R N 1.615 122.036 120.500 -0.131 0.000 4.779 191 R HA 0.038 4.342 4.340 -0.060 0.000 0.217 191 R C -0.103 176.130 176.300 -0.112 0.000 1.934 191 R CA 0.183 56.228 56.100 -0.091 0.000 1.623 191 R CB -1.940 28.315 30.300 -0.075 0.000 1.364 191 R HN 0.185 8.365 8.270 -0.150 0.000 0.799 192 K N -0.275 120.045 120.400 -0.134 0.000 2.032 192 K HA -0.307 3.900 4.320 -0.189 0.000 0.209 192 K C 0.794 177.345 176.600 -0.082 0.000 1.048 192 K CA 2.395 58.597 56.287 -0.142 0.000 0.927 192 K CB 0.134 32.556 32.500 -0.130 0.000 0.712 192 K HN -0.136 7.937 8.250 -0.132 0.098 0.441 193 V N 0.000 119.889 119.914 -0.042 0.000 2.409 193 V HA 0.000 4.103 4.120 -0.028 0.000 0.244 193 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 193 V CB 0.000 31.825 31.823 0.003 0.000 1.184 193 V HN 0.000 8.171 8.190 -0.031 0.000 0.556