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 1f7m_1_A DATA FIRST_RESID 45 DATA SEQUENCE SDGDQcASSP cQNGGScKDQ LQSYIcFcLP AFEGRNcETH KDDGSA 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 45 S HA 0.000 4.486 4.470 0.026 0.000 0.327 45 S C 0.000 174.612 174.600 0.020 0.000 1.055 45 S CA 0.000 58.212 58.200 0.021 0.000 1.107 45 S CB 0.000 63.210 63.200 0.017 0.000 0.593 46 D N 2.576 122.991 120.400 0.025 0.000 2.429 46 D HA 0.160 4.811 4.640 0.018 0.000 0.255 46 D C -0.753 175.563 176.300 0.026 0.000 1.257 46 D CA 0.472 54.485 54.000 0.023 0.000 0.890 46 D CB 0.244 41.059 40.800 0.024 0.000 1.267 46 D HN 0.131 8.520 8.370 0.031 0.000 0.521 47 G N 1.316 110.127 108.800 0.019 0.000 2.629 47 G HA2 -0.308 3.659 3.960 0.011 0.000 0.686 47 G HA3 -0.308 3.811 3.960 0.025 -0.144 0.686 47 G C -1.589 173.317 174.900 0.010 0.000 1.232 47 G CA -0.534 44.577 45.100 0.017 0.000 0.803 47 G HN -0.352 7.946 8.290 0.015 0.000 0.638 48 D N 2.120 122.518 120.400 -0.003 0.000 2.563 48 D HA 0.127 4.756 4.640 -0.018 0.000 0.222 48 D C -0.123 176.147 176.300 -0.050 0.000 1.145 48 D CA 0.023 54.010 54.000 -0.022 0.000 1.001 48 D CB -0.272 40.513 40.800 -0.025 0.000 1.049 48 D HN 0.211 8.579 8.370 -0.002 0.000 0.515 49 Q N 2.169 121.940 119.800 -0.048 0.000 2.141 49 Q HA 0.074 4.308 4.340 -0.177 0.000 0.194 49 Q C 1.167 177.001 176.000 -0.277 0.000 0.975 49 Q CA 1.665 57.382 55.803 -0.142 0.000 0.834 49 Q CB 0.668 29.435 28.738 0.049 0.000 0.916 49 Q HN -0.317 7.913 8.270 -0.012 0.032 0.484 50 c N -1.746 116.768 118.600 -0.145 0.000 2.439 50 c HA 0.182 4.623 4.570 -0.214 0.000 0.411 50 c C 0.071 174.114 174.090 -0.078 0.000 1.337 50 c CA -1.318 54.935 56.329 -0.126 0.000 1.716 50 c CB -3.517 38.984 42.510 -0.015 0.000 2.332 50 c HN 0.239 8.438 8.230 -0.053 0.000 0.594 51 A N 1.705 124.469 122.820 -0.092 0.000 1.859 51 A HA 0.102 4.399 4.320 -0.039 0.000 0.212 51 A C 1.122 178.672 177.584 -0.056 0.000 1.238 51 A CA 1.869 53.871 52.037 -0.058 0.000 0.613 51 A CB 0.494 19.461 19.000 -0.055 0.000 0.904 51 A HN -0.425 7.564 8.150 -0.128 0.084 0.457 52 S N -0.911 114.747 115.700 -0.070 0.000 2.618 52 S HA 0.046 4.490 4.470 -0.043 0.000 0.242 52 S C -0.995 173.566 174.600 -0.065 0.000 0.972 52 S CA -0.164 58.002 58.200 -0.057 0.000 1.004 52 S CB -0.043 63.124 63.200 -0.055 0.000 0.778 52 S HN -0.056 8.201 8.310 -0.087 0.000 0.459 53 S N 0.979 116.634 115.700 -0.075 0.000 3.430 53 S HA -0.152 4.277 4.470 -0.068 0.000 0.442 53 S C -1.372 173.174 174.600 -0.090 0.000 0.845 53 S CA -0.322 57.837 58.200 -0.068 0.000 1.357 53 S CB 0.214 63.393 63.200 -0.034 0.000 0.925 53 S HN 0.004 8.170 8.310 -0.077 0.098 0.642 54 P HA 0.034 4.384 4.420 -0.115 0.000 0.229 54 P C -0.499 176.756 177.300 -0.075 0.000 1.160 54 P CA 0.413 63.419 63.100 -0.156 0.000 0.777 54 P CB 0.523 32.029 31.700 -0.323 0.000 0.814 55 c N -0.121 118.458 118.600 -0.036 0.000 2.634 55 c HA -0.157 4.450 4.570 0.062 0.000 0.418 55 c C -0.343 173.735 174.090 -0.020 0.000 1.373 55 c CA 1.389 57.733 56.329 0.024 0.000 1.756 55 c CB -1.654 40.897 42.510 0.068 0.000 2.589 55 c HN -0.212 7.945 8.230 -0.058 0.039 0.602 56 Q N 3.684 123.454 119.800 -0.050 0.000 2.738 56 Q HA 0.130 4.421 4.340 -0.082 0.000 0.197 56 Q C 0.251 176.135 176.000 -0.192 0.000 1.012 56 Q CA -0.428 55.311 55.803 -0.106 0.000 0.968 56 Q CB 2.896 31.565 28.738 -0.114 0.000 1.590 56 Q HN -0.125 8.023 8.270 -0.038 0.099 0.490 57 N N -2.604 115.918 118.700 -0.296 0.000 2.693 57 N HA -0.316 4.129 4.740 -0.491 0.000 0.249 57 N C -0.902 174.473 175.510 -0.225 0.000 1.119 57 N CA 0.749 53.491 53.050 -0.513 0.000 0.717 57 N CB -1.072 36.694 38.487 -1.202 0.000 1.071 57 N HN 0.511 8.746 8.380 -0.240 0.000 0.555 58 G N -5.674 103.065 108.800 -0.102 0.000 2.295 58 G HA2 -0.331 3.623 3.960 -0.011 0.000 0.287 58 G HA3 -0.331 3.633 3.960 0.006 0.000 0.287 58 G C -0.469 174.448 174.900 0.028 0.000 1.055 58 G CA 0.567 45.658 45.100 -0.016 0.000 0.922 58 G HN -0.019 8.166 8.290 -0.108 0.039 0.503 59 G N -2.154 106.661 108.800 0.025 0.000 2.462 59 G HA2 0.140 4.296 3.960 0.139 0.000 0.319 59 G HA3 0.140 4.146 3.960 0.100 0.014 0.319 59 G C -1.663 173.313 174.900 0.128 0.000 1.171 59 G CA -1.381 43.781 45.100 0.102 0.000 0.920 59 G HN -0.550 7.642 8.290 -0.016 0.089 0.499 60 S N -1.133 114.698 115.700 0.218 0.000 2.537 60 S HA 0.164 4.704 4.470 0.117 0.000 0.275 60 S C -0.487 174.290 174.600 0.295 0.000 1.272 60 S CA 0.176 58.499 58.200 0.205 0.000 1.050 60 S CB 1.700 64.981 63.200 0.137 0.000 0.961 60 S HN -0.294 8.105 8.310 0.307 0.095 0.496 61 c N 7.285 126.000 118.600 0.191 0.000 2.295 61 c HA 0.274 4.984 4.570 0.234 0.000 0.331 61 c C -0.765 173.449 174.090 0.207 0.000 1.280 61 c CA -1.256 55.187 56.329 0.191 0.000 1.746 61 c CB -0.030 42.530 42.510 0.083 0.000 2.328 61 c HN 0.629 8.933 8.230 0.124 0.000 0.521 62 K N 7.876 128.435 120.400 0.265 0.000 2.426 62 K HA 0.321 4.742 4.320 0.168 0.000 0.254 62 K C -1.582 175.131 176.600 0.188 0.000 0.936 62 K CA -1.055 55.370 56.287 0.231 0.000 0.801 62 K CB 3.713 36.440 32.500 0.379 0.000 1.139 62 K HN 0.124 8.546 8.250 0.287 0.000 0.424 63 D N 4.299 124.780 120.400 0.135 0.000 2.343 63 D HA -0.022 4.711 4.640 0.155 0.000 0.255 63 D C -0.392 175.967 176.300 0.099 0.000 1.187 63 D CA 0.444 54.515 54.000 0.120 0.000 0.875 63 D CB -0.180 40.668 40.800 0.080 0.000 1.136 63 D HN 0.308 8.745 8.370 0.111 0.000 0.469 64 Q N 4.236 124.091 119.800 0.091 0.000 2.490 64 Q HA 0.206 4.580 4.340 0.056 0.000 0.397 64 Q C -1.296 174.728 176.000 0.039 0.000 0.937 64 Q CA -1.513 54.322 55.803 0.054 0.000 1.108 64 Q CB -0.594 28.161 28.738 0.028 0.000 1.336 64 Q HN -0.058 8.280 8.270 0.114 0.000 0.410 65 L N -0.007 121.244 121.223 0.046 0.000 2.149 65 L HA -0.463 3.898 4.340 0.035 0.000 0.464 65 L C -0.492 176.400 176.870 0.037 0.000 1.003 65 L CA 0.530 55.391 54.840 0.035 0.000 1.247 65 L CB 0.414 42.487 42.059 0.023 0.000 1.117 65 L HN 0.035 8.239 8.230 0.053 0.057 0.567 66 Q N -1.073 118.752 119.800 0.042 0.000 1.907 66 Q HA -0.495 4.194 4.340 0.043 -0.323 0.186 66 Q C -0.436 175.611 176.000 0.079 0.000 2.907 66 Q CA 2.454 58.285 55.803 0.045 0.000 0.280 66 Q CB -0.767 27.987 28.738 0.026 0.000 0.444 66 Q HN 0.503 8.796 8.270 0.039 0.000 0.393 67 S N -1.830 113.908 115.700 0.064 0.000 2.607 67 S HA 0.202 4.794 4.470 0.203 0.000 0.272 67 S C -1.036 173.662 174.600 0.164 0.000 1.166 67 S CA -0.065 58.192 58.200 0.095 0.000 1.021 67 S CB 2.028 65.189 63.200 -0.065 0.000 1.113 67 S HN 0.032 8.334 8.310 0.029 0.025 0.531 68 Y N -4.761 115.532 120.300 -0.012 0.000 2.705 68 Y HA 0.777 5.487 4.550 0.003 -0.158 0.332 68 Y C -1.748 174.130 175.900 -0.036 0.000 1.157 68 Y CA -1.990 56.105 58.100 -0.009 0.000 1.091 68 Y CB 2.679 41.138 38.460 -0.002 0.000 1.301 68 Y HN -0.225 7.752 8.280 -0.505 0.000 0.488 69 I N -0.139 120.456 120.570 0.041 0.000 2.512 69 I HA 0.355 4.346 4.170 -0.299 0.000 0.287 69 I C -1.939 174.129 176.117 -0.082 0.000 1.069 69 I CA -1.579 59.625 61.300 -0.160 0.000 1.056 69 I CB 3.438 41.318 38.000 -0.201 0.000 1.229 69 I HN 0.120 8.464 8.210 0.223 0.000 0.429 70 c N 8.518 127.055 118.600 -0.105 0.000 2.369 70 c HA 0.597 5.455 4.570 0.141 -0.204 0.358 70 c C 0.094 174.074 174.090 -0.184 0.000 1.274 70 c CA -0.835 55.494 56.329 -0.000 0.000 1.935 70 c CB -0.151 42.407 42.510 0.080 0.000 2.431 70 c HN 0.549 8.682 8.230 -0.162 0.000 0.545 71 F N 4.893 124.878 119.950 0.058 0.000 2.351 71 F HA 0.184 4.739 4.527 0.046 0.000 0.362 71 F C -0.676 175.165 175.800 0.069 0.000 1.131 71 F CA -0.280 57.751 58.000 0.051 0.000 1.187 71 F CB 0.009 39.034 39.000 0.041 0.000 1.434 71 F HN 0.689 9.151 8.300 0.368 0.060 0.553 72 c N 3.235 121.944 118.600 0.181 0.000 2.630 72 c HA 0.210 4.931 4.570 0.250 0.000 0.346 72 c C -1.121 173.121 174.090 0.253 0.000 1.245 72 c CA -1.176 55.302 56.329 0.248 0.000 1.804 72 c CB 2.895 45.543 42.510 0.229 0.000 2.279 72 c HN 0.078 8.360 8.230 0.087 0.000 0.498 73 L N 0.930 122.347 121.223 0.325 0.000 2.483 73 L HA 0.002 4.358 4.340 0.026 0.000 0.277 73 L C 1.024 177.834 176.870 -0.101 0.000 1.248 73 L CA -0.505 54.338 54.840 0.004 0.000 0.825 73 L CB -0.654 41.237 42.059 -0.280 0.000 1.096 73 L HN 0.465 9.055 8.230 0.599 0.000 0.512 74 P HA -0.042 4.343 4.420 -0.059 0.000 0.234 74 P C -0.755 176.426 177.300 -0.198 0.000 1.167 74 P CA 1.342 64.375 63.100 -0.113 0.000 0.763 74 P CB 0.147 31.800 31.700 -0.078 0.000 0.835 75 A N -4.916 117.647 122.820 -0.427 0.000 2.275 75 A HA 0.062 4.322 4.320 -0.255 -0.093 0.212 75 A C -1.479 175.735 177.584 -0.617 0.000 1.201 75 A CA 0.177 51.904 52.037 -0.516 0.000 0.843 75 A CB 0.679 19.270 19.000 -0.682 0.000 0.873 75 A HN -0.096 7.660 8.150 -0.548 0.065 0.492 76 F N -2.668 117.162 119.950 -0.199 0.000 2.457 76 F HA 0.605 5.171 4.527 -0.197 -0.157 0.330 76 F C -0.349 175.410 175.800 -0.068 0.000 1.069 76 F CA -1.780 56.124 58.000 -0.160 0.000 1.009 76 F CB 3.373 42.291 39.000 -0.137 0.000 1.276 76 F HN -0.724 7.331 8.300 -0.300 0.065 0.492 77 E N -1.500 118.816 120.200 0.195 0.000 2.445 77 E HA 0.206 4.597 4.350 0.069 0.000 0.279 77 E C -1.900 174.738 176.600 0.064 0.000 1.018 77 E CA -1.046 55.410 56.400 0.093 0.000 0.816 77 E CB 4.838 34.585 29.700 0.078 0.000 1.356 77 E HN 0.713 9.108 8.360 0.234 0.106 0.462 78 G N -0.344 108.477 108.800 0.034 0.000 2.650 78 G HA2 -0.219 3.751 3.960 0.017 0.000 0.686 78 G HA3 -0.219 3.756 3.960 0.026 0.000 0.686 78 G C 0.180 175.086 174.900 0.010 0.000 1.205 78 G CA -0.352 44.761 45.100 0.022 0.000 0.781 78 G HN 0.188 8.492 8.290 0.025 0.000 0.648 79 R N 1.701 122.207 120.500 0.009 0.000 2.096 79 R HA -0.268 4.040 4.340 -0.053 0.000 0.235 79 R C -0.411 175.930 176.300 0.069 0.000 1.127 79 R CA 1.917 58.017 56.100 0.001 0.000 0.968 79 R CB 0.101 30.412 30.300 0.018 0.000 0.861 79 R HN 0.454 8.732 8.270 0.013 0.000 0.440 80 N N -3.712 115.037 118.700 0.083 0.000 2.321 80 N HA 0.141 4.983 4.740 0.170 0.000 0.242 80 N C -1.250 174.269 175.510 0.016 0.000 1.141 80 N CA -0.620 52.486 53.050 0.094 0.000 0.864 80 N CB 0.181 38.711 38.487 0.071 0.000 1.100 80 N HN -0.185 8.218 8.380 0.056 0.012 0.510 81 c N -2.899 115.703 118.600 0.003 0.000 4.056 81 c HA -0.261 4.417 4.570 -0.004 -0.110 0.302 81 c C 0.106 174.135 174.090 -0.101 0.000 1.356 81 c CA 0.978 57.275 56.329 -0.054 0.000 2.074 81 c CB -3.075 39.369 42.510 -0.110 0.000 1.328 81 c HN -0.077 7.986 8.230 0.020 0.178 0.684 82 E N -2.479 117.700 120.200 -0.034 0.000 2.496 82 E HA 0.087 4.399 4.350 -0.064 0.000 0.200 82 E C -0.680 175.931 176.600 0.017 0.000 1.016 82 E CA -0.531 55.852 56.400 -0.028 0.000 0.962 82 E CB 0.502 30.199 29.700 -0.006 0.000 1.071 82 E HN 0.073 8.431 8.360 -0.002 0.000 0.457 83 T N 1.165 115.753 114.554 0.056 0.000 2.916 83 T HA 0.181 4.607 4.350 0.127 0.000 0.305 83 T C -2.521 172.349 174.700 0.284 0.000 1.119 83 T CA -0.863 61.318 62.100 0.136 0.000 1.008 83 T CB 2.648 71.577 68.868 0.102 0.000 1.129 83 T HN -0.482 7.703 8.240 0.038 0.077 0.480 84 H N 5.151 124.347 119.070 0.210 0.000 2.697 84 H HA 0.293 5.271 4.556 0.495 -0.125 0.270 84 H C -1.039 174.356 175.328 0.112 0.000 1.188 84 H CA -1.395 54.825 56.048 0.287 0.000 1.322 84 H CB 1.107 31.041 29.762 0.288 0.000 1.405 84 H HN 0.413 8.880 8.280 0.311 0.000 0.502 85 K N 5.767 126.310 120.400 0.238 0.000 2.316 85 K HA -0.112 4.292 4.320 0.140 0.000 0.289 85 K C -1.109 175.585 176.600 0.157 0.000 1.070 85 K CA 0.032 56.410 56.287 0.151 0.000 0.928 85 K CB 0.497 33.039 32.500 0.070 0.000 1.039 85 K HN -0.090 8.251 8.250 0.150 0.000 0.480 86 D N 2.654 123.138 120.400 0.141 0.000 2.837 86 D HA 0.078 4.761 4.640 0.073 0.000 0.340 86 D C -0.652 175.668 176.300 0.034 0.000 1.451 86 D CA 0.993 55.047 54.000 0.090 0.000 0.798 86 D CB 0.846 41.700 40.800 0.091 0.000 1.169 86 D HN 0.219 8.657 8.370 0.113 0.000 0.449 87 D N -0.154 120.263 120.400 0.029 0.000 2.320 87 D HA 0.078 4.724 4.640 0.009 0.000 0.228 87 D C 2.044 178.349 176.300 0.008 0.000 0.978 87 D CA 0.269 54.278 54.000 0.014 0.000 0.905 87 D CB 0.386 41.196 40.800 0.016 0.000 1.051 87 D HN -0.231 8.161 8.370 0.037 0.000 0.471 88 G N -0.600 108.204 108.800 0.007 0.000 4.677 88 G HA2 -0.374 3.586 3.960 -0.001 0.000 0.215 88 G HA3 -0.374 3.586 3.960 0.000 0.000 0.215 88 G C 0.146 175.047 174.900 0.001 0.000 1.506 88 G CA 0.420 45.521 45.100 0.002 0.000 1.016 88 G HN -0.042 8.254 8.290 0.011 0.000 0.653 89 S N 3.101 118.802 115.700 0.001 0.000 4.159 89 S HA -0.499 3.972 4.470 0.001 0.000 0.538 89 S C 0.188 174.788 174.600 -0.000 0.000 1.759 89 S CA 1.856 60.056 58.200 0.001 0.000 4.135 89 S CB -0.774 62.427 63.200 0.002 0.000 0.922 89 S HN 0.088 8.357 8.310 0.002 0.042 0.455 90 A N 0.000 122.820 122.820 -0.000 0.000 2.254 90 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 90 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 90 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 90 A HN 0.000 8.150 8.150 0.001 0.000 0.486