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 1faq_1_A DATA FIRST_RESID 136 DATA SEQUENCE LTTHNFARKT FLKLAFCDIC QKFLLNGFRC QTCGYKFHEH CSTKVPTMCV DATA SEQUENCE DW 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 136 L HA 0.000 4.345 4.340 0.008 0.000 0.249 136 L C 0.000 176.874 176.870 0.006 0.000 1.165 136 L CA 0.000 54.846 54.840 0.010 0.000 0.813 136 L CB 0.000 42.065 42.059 0.009 0.000 0.961 137 T N 1.490 116.049 114.554 0.009 0.000 3.798 137 T HA 0.141 4.499 4.350 0.013 0.000 0.339 137 T C -1.547 173.169 174.700 0.027 0.000 0.967 137 T CA 0.045 62.153 62.100 0.014 0.000 1.046 137 T CB 0.960 69.834 68.868 0.009 0.000 1.092 137 T HN 0.175 8.423 8.240 0.012 0.000 0.465 138 T N 1.989 116.566 114.554 0.038 0.000 0.541 138 T HA -0.222 4.182 4.350 0.090 0.000 0.774 138 T C -1.913 172.847 174.700 0.100 0.000 0.992 138 T CA 0.552 62.695 62.100 0.071 0.000 4.077 138 T CB 0.198 69.102 68.868 0.059 0.000 2.303 138 T HN -0.147 8.111 8.240 0.031 0.000 0.398 139 H N 3.306 122.362 119.070 -0.023 0.000 2.850 139 H HA 0.207 4.652 4.556 -0.186 0.000 0.297 139 H C -0.894 174.230 175.328 -0.340 0.000 1.508 139 H CA -2.064 53.868 56.048 -0.194 0.000 1.513 139 H CB 2.740 32.403 29.762 -0.165 0.000 1.803 139 H HN 0.140 8.554 8.280 0.224 0.000 0.830 140 N N -1.928 116.112 118.700 -1.100 0.000 2.504 140 N HA 0.076 4.592 4.740 -0.373 0.000 0.268 140 N C -1.726 172.981 175.510 -1.338 0.000 1.184 140 N CA -0.265 52.296 53.050 -0.815 0.000 0.875 140 N CB 2.696 40.984 38.487 -0.332 0.000 1.630 140 N HN 0.046 7.224 8.380 -2.004 0.000 0.486 141 F N -1.163 118.785 119.950 -0.004 0.000 3.034 141 F HA 0.129 4.719 4.527 0.105 0.000 0.371 141 F C -1.709 174.217 175.800 0.210 0.000 1.233 141 F CA -0.857 57.215 58.000 0.121 0.000 1.134 141 F CB 1.021 40.119 39.000 0.163 0.000 1.495 141 F HN 0.193 8.567 8.300 0.123 0.000 0.563 142 A N 3.969 126.921 122.820 0.219 0.000 2.318 142 A HA 0.381 4.792 4.320 0.151 0.000 0.317 142 A C -1.549 175.866 177.584 -0.282 0.000 1.159 142 A CA -1.560 50.514 52.037 0.061 0.000 0.799 142 A CB 2.495 21.495 19.000 -0.000 0.000 1.194 142 A HN -0.151 8.071 8.150 0.120 0.000 0.479 143 R N 5.009 125.137 120.500 -0.620 0.000 2.458 143 R HA 0.083 3.355 4.340 -2.113 -0.200 0.303 143 R C -0.449 175.509 176.300 -0.570 0.000 1.013 143 R CA 0.673 56.036 56.100 -1.229 0.000 1.026 143 R CB -0.131 29.594 30.300 -0.960 0.000 0.948 143 R HN 0.432 8.543 8.270 -0.265 0.000 0.417 144 K N 5.204 125.288 120.400 -0.526 0.000 2.685 144 K HA 0.200 4.345 4.320 -0.291 0.000 0.290 144 K C -2.279 174.059 176.600 -0.436 0.000 1.018 144 K CA -1.241 54.845 56.287 -0.335 0.000 0.860 144 K CB 2.766 35.150 32.500 -0.193 0.000 1.498 144 K HN 0.244 8.101 8.250 -0.656 0.000 0.390 145 T N -1.366 112.958 114.554 -0.384 0.000 2.928 145 T HA 0.211 4.059 4.350 -0.925 -0.053 0.284 145 T C -0.065 174.381 174.700 -0.423 0.000 1.008 145 T CA -0.730 61.031 62.100 -0.565 0.000 1.057 145 T CB 0.538 69.209 68.868 -0.329 0.000 1.018 145 T HN -0.065 8.017 8.240 -0.263 0.000 0.493 146 F N 0.399 120.306 119.950 -0.071 0.000 2.377 146 F HA 0.251 4.741 4.527 -0.062 0.000 0.328 146 F C 0.520 176.291 175.800 -0.048 0.000 1.094 146 F CA -1.088 56.875 58.000 -0.061 0.000 1.093 146 F CB 0.679 39.639 39.000 -0.066 0.000 1.214 146 F HN -0.005 7.653 8.300 -1.070 0.000 0.518 147 L N -2.469 118.843 121.223 0.149 0.000 2.783 147 L HA 0.349 4.711 4.340 0.038 0.000 0.236 147 L C -0.529 176.379 176.870 0.063 0.000 1.225 147 L CA 0.694 55.573 54.840 0.066 0.000 1.026 147 L CB 0.025 42.108 42.059 0.040 0.000 1.314 147 L HN 0.122 8.455 8.230 0.172 0.000 0.489 148 K N -1.811 118.644 120.400 0.091 0.000 2.672 148 K HA 0.119 4.460 4.320 0.034 0.000 0.295 148 K C -2.250 174.370 176.600 0.034 0.000 1.042 148 K CA -1.116 55.200 56.287 0.049 0.000 0.869 148 K CB 3.166 35.687 32.500 0.036 0.000 1.541 148 K HN -0.541 7.709 8.250 0.162 0.097 0.396 149 L N 1.774 122.985 121.223 -0.019 0.000 2.477 149 L HA -0.054 4.218 4.340 -0.113 0.000 0.272 149 L C -1.001 175.666 176.870 -0.338 0.000 1.157 149 L CA 0.200 54.952 54.840 -0.145 0.000 0.889 149 L CB -0.771 41.222 42.059 -0.110 0.000 1.158 149 L HN 0.156 8.389 8.230 0.004 0.000 0.473 150 A N 4.493 127.020 122.820 -0.487 0.000 2.468 150 A HA 0.411 4.494 4.320 -0.395 0.000 0.270 150 A C -2.061 174.889 177.584 -1.057 0.000 1.217 150 A CA -1.167 50.514 52.037 -0.592 0.000 0.908 150 A CB 3.115 21.774 19.000 -0.568 0.000 1.423 150 A HN 0.226 8.207 8.150 -0.281 0.000 0.459 151 F N -3.601 116.296 119.950 -0.088 0.000 2.635 151 F HA 0.144 4.710 4.527 -0.006 -0.042 0.314 151 F C -1.327 174.397 175.800 -0.126 0.000 1.119 151 F CA -0.804 57.166 58.000 -0.050 0.000 1.000 151 F CB 3.702 42.696 39.000 -0.011 0.000 1.278 151 F HN -0.327 7.888 8.300 -0.141 0.000 0.446 152 C N 4.430 123.756 119.300 0.045 0.000 2.442 152 C HA 0.239 4.812 4.460 -0.055 -0.147 0.362 152 C C 1.123 176.155 174.990 0.071 0.000 1.242 152 C CA -0.539 58.484 59.018 0.008 0.000 1.741 152 C CB -0.226 27.530 27.740 0.026 0.000 2.378 152 C HN 0.290 8.551 8.230 0.052 0.000 0.549 153 D N 9.430 129.826 120.400 -0.005 0.000 2.350 153 D HA -0.078 4.568 4.640 0.010 0.000 0.216 153 D C 0.472 176.812 176.300 0.067 0.000 0.968 153 D CA 2.448 56.447 54.000 -0.002 0.000 0.894 153 D CB -0.237 40.506 40.800 -0.096 0.000 0.909 153 D HN 0.626 8.938 8.370 -0.097 0.000 0.520 154 I N -2.410 118.235 120.570 0.125 0.000 2.703 154 I HA -0.142 4.095 4.170 0.112 0.000 0.259 154 I C 0.650 176.840 176.117 0.121 0.000 1.151 154 I CA 0.748 62.132 61.300 0.139 0.000 1.470 154 I CB 0.044 38.153 38.000 0.181 0.000 1.112 154 I HN -0.546 7.694 8.210 0.145 0.057 0.437 155 C N -0.575 118.816 119.300 0.151 0.000 4.828 155 C HA -0.119 4.367 4.460 0.044 0.000 0.245 155 C C 0.935 175.964 174.990 0.065 0.000 1.813 155 C CA 1.272 60.347 59.018 0.095 0.000 1.498 155 C CB 0.311 28.133 27.740 0.136 0.000 1.809 155 C HN -0.339 7.912 8.230 0.194 0.095 0.642 156 Q N -4.612 115.240 119.800 0.087 0.000 1.291 156 Q HA -0.150 4.227 4.340 0.062 0.000 0.122 156 Q C -1.121 174.950 176.000 0.119 0.000 0.633 156 Q CA 0.362 56.209 55.803 0.073 0.000 0.586 156 Q CB 0.372 29.137 28.738 0.044 0.000 1.020 156 Q HN 0.454 8.800 8.270 0.125 0.000 0.321 157 K N -0.619 119.869 120.400 0.146 0.000 2.307 157 K HA 0.383 4.894 4.320 0.318 0.000 0.239 157 K C -0.954 175.817 176.600 0.286 0.000 1.083 157 K CA -1.993 54.452 56.287 0.263 0.000 0.913 157 K CB 1.802 34.466 32.500 0.274 0.000 1.322 157 K HN -0.627 7.685 8.250 0.105 0.000 0.514 158 F N -2.584 117.566 119.950 0.333 0.000 2.682 158 F HA -0.002 4.591 4.527 -0.192 -0.182 0.328 158 F C -0.921 174.938 175.800 0.098 0.000 1.207 158 F CA -0.091 57.936 58.000 0.044 0.000 1.379 158 F CB 0.220 39.155 39.000 -0.107 0.000 1.100 158 F HN -0.088 8.725 8.300 0.855 0.000 0.621 159 L N -1.455 119.606 121.223 -0.269 0.000 2.333 159 L HA 0.557 4.634 4.340 -0.439 0.000 0.269 159 L C -1.152 175.820 176.870 0.170 0.000 1.010 159 L CA -1.729 52.970 54.840 -0.235 0.000 0.818 159 L CB 3.884 45.856 42.059 -0.145 0.000 1.306 159 L HN -0.515 7.517 8.230 -0.144 0.111 0.430 160 L N -0.572 120.737 121.223 0.144 0.000 2.343 160 L HA 0.413 4.888 4.340 0.224 0.000 0.264 160 L C -1.099 175.666 176.870 -0.176 0.000 1.050 160 L CA -2.201 52.734 54.840 0.159 0.000 0.956 160 L CB 1.281 43.493 42.059 0.254 0.000 1.576 160 L HN -0.174 8.066 8.230 0.017 0.000 0.521 161 N N 0.855 119.385 118.700 -0.284 0.000 2.394 161 N HA -0.266 3.969 4.740 -0.842 0.000 0.282 161 N C -0.079 175.253 175.510 -0.296 0.000 1.351 161 N CA 0.909 53.680 53.050 -0.464 0.000 0.936 161 N CB -0.528 37.793 38.487 -0.276 0.000 1.274 161 N HN 0.070 8.362 8.380 -0.146 0.000 0.489 162 G N 1.742 110.331 108.800 -0.351 0.000 3.366 162 G HA2 0.471 4.454 3.960 0.038 0.000 0.179 162 G HA3 0.471 4.586 3.960 0.030 -0.137 0.179 162 G C -2.651 172.114 174.900 -0.225 0.000 1.143 162 G CA -0.164 44.893 45.100 -0.071 0.000 0.810 162 G HN -0.588 7.314 8.290 -0.647 0.000 0.697 163 F N -0.466 119.299 119.950 -0.307 0.000 2.499 163 F HA 0.627 5.248 4.527 -0.119 -0.165 0.333 163 F C -1.387 174.316 175.800 -0.161 0.000 1.138 163 F CA -1.187 56.648 58.000 -0.276 0.000 0.945 163 F CB 3.412 42.141 39.000 -0.451 0.000 1.181 163 F HN -0.349 7.902 8.300 -0.082 0.000 0.435 164 R N 1.732 122.309 120.500 0.129 0.000 2.637 164 R HA 0.544 5.008 4.340 0.166 -0.024 0.291 164 R C -1.419 174.891 176.300 0.017 0.000 0.963 164 R CA -2.258 53.916 56.100 0.124 0.000 0.901 164 R CB 2.243 32.622 30.300 0.131 0.000 1.160 164 R HN -0.128 8.182 8.270 0.067 0.000 0.457 165 C N 3.991 123.263 119.300 -0.045 0.000 2.576 165 C HA 0.068 4.328 4.460 -0.358 -0.015 0.401 165 C C 0.196 175.138 174.990 -0.080 0.000 1.314 165 C CA 0.113 58.987 59.018 -0.240 0.000 1.855 165 C CB 0.145 27.626 27.740 -0.433 0.000 2.537 165 C HN 0.265 8.428 8.230 0.095 0.123 0.578 166 Q N 7.500 127.252 119.800 -0.080 0.000 2.239 166 Q HA 0.093 4.424 4.340 -0.015 0.000 0.219 166 Q C -0.953 175.034 176.000 -0.021 0.000 0.901 166 Q CA 0.870 56.654 55.803 -0.031 0.000 0.949 166 Q CB -1.021 27.703 28.738 -0.024 0.000 1.038 166 Q HN 0.699 8.899 8.270 -0.117 0.000 0.458 167 T N 0.995 115.540 114.554 -0.015 0.000 3.115 167 T HA 0.119 4.470 4.350 0.001 0.000 0.256 167 T C -0.051 174.673 174.700 0.039 0.000 0.970 167 T CA 1.214 63.319 62.100 0.008 0.000 1.010 167 T CB 1.608 70.481 68.868 0.009 0.000 1.151 167 T HN -0.064 8.054 8.240 -0.023 0.107 0.479 168 C N -1.236 118.113 119.300 0.083 0.000 3.019 168 C HA 0.340 4.932 4.460 0.085 -0.081 0.295 168 C C 0.688 175.745 174.990 0.112 0.000 1.256 168 C CA -1.502 57.587 59.018 0.119 0.000 1.706 168 C CB 2.121 29.979 27.740 0.196 0.000 2.153 168 C HN -0.541 7.742 8.230 0.088 0.000 0.618 169 G N 1.997 110.853 108.800 0.093 0.000 2.270 169 G HA2 -0.370 3.648 3.960 0.003 0.000 0.224 169 G HA3 -0.370 3.601 3.960 0.017 0.000 0.224 169 G C -1.707 173.223 174.900 0.049 0.000 1.079 169 G CA 0.128 45.250 45.100 0.037 0.000 0.807 169 G HN -0.495 7.846 8.290 0.085 0.000 0.492 170 Y N 0.141 120.450 120.300 0.015 0.000 2.326 170 Y HA 0.075 4.682 4.550 0.095 0.000 0.324 170 Y C -1.561 174.354 175.900 0.024 0.000 1.291 170 Y CA -0.315 57.835 58.100 0.083 0.000 1.348 170 Y CB 2.493 41.082 38.460 0.215 0.000 1.294 170 Y HN -0.757 7.650 8.280 0.211 0.000 0.525 171 K N -0.084 120.356 120.400 0.066 0.000 2.557 171 K HA 0.237 4.805 4.320 0.129 -0.170 0.257 171 K C -2.333 174.416 176.600 0.248 0.000 0.933 171 K CA -0.907 55.407 56.287 0.046 0.000 0.820 171 K CB 3.020 35.280 32.500 -0.400 0.000 1.330 171 K HN -0.281 7.781 8.250 -0.313 0.000 0.432 172 F N -1.140 118.912 119.950 0.170 0.000 2.725 172 F HA 0.460 4.893 4.527 -0.156 0.000 0.309 172 F C -2.358 173.501 175.800 0.099 0.000 1.132 172 F CA -0.509 57.537 58.000 0.077 0.000 0.957 172 F CB 1.267 40.438 39.000 0.285 0.000 1.286 172 F HN -0.025 8.272 8.300 -0.006 0.000 0.440 173 H N 2.258 121.595 119.070 0.446 0.000 2.509 173 H HA 0.068 4.741 4.556 0.194 0.000 0.203 173 H C 0.945 176.512 175.328 0.399 0.000 1.535 173 H CA 0.183 56.413 56.048 0.303 0.000 1.527 173 H CB 0.633 30.540 29.762 0.241 0.000 1.609 173 H HN -0.030 8.397 8.280 0.244 0.000 0.732 174 E N -1.387 119.086 120.200 0.455 0.000 2.431 174 E HA -0.056 4.455 4.350 0.267 0.000 0.200 174 E C 0.140 176.829 176.600 0.147 0.000 0.995 174 E CA 1.224 57.770 56.400 0.244 0.000 0.915 174 E CB 0.417 30.163 29.700 0.078 0.000 0.930 174 E HN 0.194 8.830 8.360 0.459 0.000 0.496 175 H N -1.850 117.349 119.070 0.215 0.000 2.566 175 H HA -0.061 4.536 4.556 0.068 0.000 0.280 175 H C -0.821 174.560 175.328 0.089 0.000 1.042 175 H CA 1.312 57.429 56.048 0.116 0.000 1.168 175 H CB -0.716 29.099 29.762 0.088 0.000 1.340 175 H HN 0.233 8.812 8.280 0.499 0.000 0.597 176 C N -3.272 116.132 119.300 0.173 0.000 3.151 176 C HA 0.362 4.738 4.460 -0.140 0.000 0.249 176 C C -0.285 174.150 174.990 -0.924 0.000 2.249 176 C CA -2.756 56.133 59.018 -0.215 0.000 1.517 176 C CB -0.199 27.534 27.740 -0.011 0.000 2.989 176 C HN -0.417 7.900 8.230 0.330 0.111 0.476 177 S N 0.305 115.793 115.700 -0.354 0.000 2.593 177 S HA 0.270 4.428 4.470 -0.520 0.000 0.236 177 S C 0.008 174.464 174.600 -0.241 0.000 0.991 177 S CA 0.817 58.846 58.200 -0.285 0.000 0.963 177 S CB 0.369 63.575 63.200 0.010 0.000 0.865 177 S HN 0.253 8.485 8.310 -0.130 0.000 0.488 178 T N 0.671 115.096 114.554 -0.213 0.000 2.987 178 T HA 0.146 4.410 4.350 -0.143 0.000 0.248 178 T C 0.792 175.413 174.700 -0.132 0.000 0.997 178 T CA 0.779 62.792 62.100 -0.144 0.000 1.013 178 T CB 0.461 69.273 68.868 -0.095 0.000 1.077 178 T HN -0.446 7.595 8.240 -0.228 0.062 0.483 179 K N -0.650 119.664 120.400 -0.143 0.000 2.308 179 K HA 0.004 4.278 4.320 -0.078 0.000 0.197 179 K C 0.702 177.225 176.600 -0.129 0.000 1.049 179 K CA 1.467 57.693 56.287 -0.101 0.000 0.991 179 K CB 0.119 32.584 32.500 -0.058 0.000 0.836 179 K HN -0.529 7.618 8.250 -0.172 0.000 0.500 180 V N -0.419 119.359 119.914 -0.227 0.000 2.343 180 V HA -0.134 3.834 4.120 -0.253 0.000 0.247 180 V C -1.690 174.399 176.094 -0.007 0.000 1.051 180 V CA 1.976 64.126 62.300 -0.251 0.000 1.036 180 V CB -1.659 29.833 31.823 -0.551 0.000 0.654 180 V HN -0.212 7.785 8.190 -0.321 0.000 0.451 181 P HA 0.081 5.037 4.420 0.892 0.000 0.256 181 P C -1.103 176.259 177.300 0.104 0.000 1.688 181 P CA -0.192 63.050 63.100 0.236 0.000 1.162 181 P CB -1.487 30.085 31.700 -0.214 0.000 1.870 182 T N 1.993 116.573 114.554 0.043 0.000 5.359 182 T HA 0.020 4.367 4.350 -0.006 0.000 0.167 182 T C -1.862 172.730 174.700 -0.181 0.000 0.750 182 T CA 0.946 63.015 62.100 -0.053 0.000 0.487 182 T CB -0.545 68.296 68.868 -0.046 0.000 0.546 182 T HN 0.220 8.440 8.240 0.007 0.024 0.233 183 M N -2.958 116.398 119.600 -0.407 0.000 2.724 183 M HA 0.362 4.697 4.480 -0.243 0.000 0.280 183 M C -3.004 172.857 176.300 -0.732 0.000 1.090 183 M CA -0.123 54.907 55.300 -0.451 0.000 0.838 183 M CB 3.057 35.440 32.600 -0.361 0.000 1.729 183 M HN -0.757 7.225 8.290 -0.513 0.000 0.530 184 C N -0.281 118.839 119.300 -0.300 0.000 3.884 184 C HA 0.088 4.509 4.460 -0.064 0.000 0.367 184 C C -1.673 173.325 174.990 0.013 0.000 2.861 184 C CA 0.315 59.267 59.018 -0.111 0.000 1.539 184 C CB 0.626 28.349 27.740 -0.028 0.000 2.744 184 C HN 0.275 8.403 8.230 -0.169 0.000 0.399 185 V N 4.297 124.228 119.914 0.027 0.000 2.377 185 V HA 0.026 4.186 4.120 0.066 0.000 0.254 185 V C -0.991 175.173 176.094 0.117 0.000 1.060 185 V CA 1.207 63.551 62.300 0.073 0.000 1.068 185 V CB -0.250 31.616 31.823 0.072 0.000 1.113 185 V HN -0.265 7.924 8.190 -0.001 0.000 0.484 186 D N 6.492 126.960 120.400 0.113 0.000 2.498 186 D HA 0.148 4.880 4.640 0.153 0.000 0.247 186 D C -1.484 174.908 176.300 0.152 0.000 1.070 186 D CA -0.798 53.280 54.000 0.130 0.000 0.842 186 D CB 1.199 42.052 40.800 0.089 0.000 1.361 186 D HN -0.557 7.863 8.370 0.083 0.000 0.484 187 W N 0.000 121.310 121.300 0.016 0.000 2.388 187 W HA 0.000 4.666 4.660 0.010 0.000 0.303 187 W CA 0.000 57.351 57.345 0.010 0.000 1.226 187 W CB 0.000 29.464 29.460 0.007 0.000 1.126 187 W HN 0.000 8.357 8.180 0.295 0.000 0.535