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 1bgk_1_A DATA FIRST_RESID 1 DATA SEQUENCE VcRDWFKETA cRHAKSLGNc RTSQKYRANc AKTcELc 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 1 V HA 0.000 4.135 4.120 0.025 0.000 0.244 1 V C 0.000 176.120 176.094 0.043 0.000 1.182 1 V CA 0.000 62.319 62.300 0.031 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 c N 3.286 121.903 118.600 0.029 0.000 2.560 2 c HA 0.560 5.201 4.570 0.119 0.000 0.334 2 c C -1.045 173.006 174.090 -0.064 0.000 1.404 2 c CA -1.485 54.867 56.329 0.038 0.000 2.410 2 c CB 0.557 43.088 42.510 0.035 0.000 2.268 2 c HN 0.488 8.729 8.230 0.018 0.000 0.673 3 R N -3.493 116.942 120.500 -0.108 0.000 3.509 3 R HA -0.026 4.221 4.340 -0.155 0.000 0.271 3 R C -2.698 173.415 176.300 -0.311 0.000 0.917 3 R CA -0.607 55.355 56.100 -0.230 0.000 0.800 3 R CB 0.428 30.523 30.300 -0.341 0.000 1.409 3 R HN -0.028 8.228 8.270 -0.025 0.000 0.520 4 D N -2.640 117.578 120.400 -0.303 0.000 2.273 4 D HA -0.091 4.485 4.640 -0.166 -0.036 0.247 4 D C -0.600 175.447 176.300 -0.421 0.000 1.313 4 D CA 0.647 54.495 54.000 -0.253 0.000 0.974 4 D CB 0.519 41.217 40.800 -0.169 0.000 1.157 4 D HN 0.098 8.312 8.370 -0.259 0.000 0.533 5 W N -3.587 117.601 121.300 -0.185 0.000 2.948 5 W HA 0.075 4.726 4.660 -0.016 0.000 0.171 5 W C -0.459 176.128 176.519 0.114 0.000 0.925 5 W CA 0.430 57.723 57.345 -0.086 0.000 1.263 5 W CB 2.886 32.254 29.460 -0.153 0.000 0.657 5 W HN -0.181 7.916 8.180 -0.138 0.000 0.809 6 F N -1.818 118.301 119.950 0.282 0.000 2.310 6 F HA 0.082 4.732 4.527 0.205 0.000 0.209 6 F C 0.492 176.363 175.800 0.118 0.000 0.781 6 F CA -1.246 56.872 58.000 0.196 0.000 1.090 6 F CB 0.003 39.113 39.000 0.184 0.000 2.167 6 F HN -0.645 7.544 8.300 -0.185 0.000 0.662 7 K N 0.862 121.465 120.400 0.339 0.000 2.218 7 K HA -0.010 4.389 4.320 0.131 0.000 0.276 7 K C 1.307 177.977 176.600 0.118 0.000 1.022 7 K CA -0.463 55.923 56.287 0.164 0.000 0.946 7 K CB 0.929 33.499 32.500 0.118 0.000 1.000 7 K HN -0.125 8.366 8.250 0.401 0.000 0.468 8 E N 2.607 122.837 120.200 0.050 0.000 2.333 8 E HA -0.351 3.994 4.350 -0.009 0.000 0.200 8 E C 0.846 177.461 176.600 0.024 0.000 1.010 8 E CA 3.441 59.848 56.400 0.012 0.000 0.841 8 E CB -0.329 29.362 29.700 -0.014 0.000 0.757 8 E HN 0.708 9.090 8.360 0.038 0.000 0.508 9 T N -4.902 109.679 114.554 0.045 0.000 3.031 9 T HA -0.077 4.288 4.350 0.026 0.000 0.254 9 T C 1.088 175.828 174.700 0.067 0.000 1.060 9 T CA 2.461 64.585 62.100 0.040 0.000 1.135 9 T CB -0.728 68.156 68.868 0.028 0.000 0.896 9 T HN -0.196 8.021 8.240 0.056 0.056 0.472 10 A N 2.139 125.030 122.820 0.119 0.000 1.958 10 A HA -0.407 3.990 4.320 0.129 0.000 0.221 10 A C 1.456 179.097 177.584 0.095 0.000 1.178 10 A CA 3.460 55.608 52.037 0.184 0.000 0.642 10 A CB -1.046 18.221 19.000 0.445 0.000 0.816 10 A HN -0.226 7.904 8.150 0.134 0.100 0.453 11 c N -2.029 116.608 118.600 0.062 0.000 2.496 11 c HA -0.362 4.140 4.570 -0.113 0.000 0.281 11 c C 1.885 175.938 174.090 -0.061 0.000 1.250 11 c CA 3.822 60.122 56.329 -0.049 0.000 1.717 11 c CB -1.977 40.505 42.510 -0.048 0.000 2.082 11 c HN -0.541 7.739 8.230 0.098 0.008 0.472 12 R N -0.192 120.297 120.500 -0.017 0.000 2.185 12 R HA -0.449 3.873 4.340 -0.030 0.000 0.247 12 R C 1.891 178.195 176.300 0.006 0.000 1.159 12 R CA 2.937 59.031 56.100 -0.011 0.000 0.988 12 R CB -0.877 29.427 30.300 0.007 0.000 0.871 12 R HN -0.579 7.690 8.270 -0.002 0.000 0.458 13 H N 0.776 119.782 119.070 -0.106 0.000 2.276 13 H HA -0.241 4.271 4.556 -0.074 0.000 0.301 13 H C 1.340 176.567 175.328 -0.168 0.000 1.073 13 H CA 3.280 59.257 56.048 -0.118 0.000 1.311 13 H CB 0.340 30.026 29.762 -0.128 0.000 1.379 13 H HN 0.006 8.190 8.280 0.082 0.145 0.494 14 A N -2.392 120.207 122.820 -0.367 0.000 2.070 14 A HA -0.373 3.663 4.320 -0.474 0.000 0.220 14 A C 1.044 178.500 177.584 -0.213 0.000 1.159 14 A CA 2.708 54.489 52.037 -0.426 0.000 0.656 14 A CB -0.754 17.892 19.000 -0.590 0.000 0.800 14 A HN -0.200 7.769 8.150 -0.302 0.000 0.453 15 K N -2.265 118.046 120.400 -0.148 0.000 2.044 15 K HA -0.183 4.093 4.320 -0.073 0.000 0.204 15 K C 1.844 178.394 176.600 -0.083 0.000 1.049 15 K CA 2.322 58.557 56.287 -0.087 0.000 0.945 15 K CB -0.031 32.434 32.500 -0.058 0.000 0.724 15 K HN -0.246 7.751 8.250 -0.138 0.169 0.440 16 S N -0.843 114.804 115.700 -0.089 0.000 2.634 16 S HA 0.042 4.481 4.470 -0.051 0.000 0.221 16 S C 0.643 175.177 174.600 -0.109 0.000 0.952 16 S CA 1.097 59.255 58.200 -0.070 0.000 0.930 16 S CB 0.334 63.514 63.200 -0.033 0.000 0.780 16 S HN -0.364 7.892 8.310 -0.090 0.000 0.498 17 L N -2.624 118.484 121.223 -0.192 0.000 2.547 17 L HA 0.355 4.603 4.340 -0.153 0.000 0.218 17 L C 0.433 177.224 176.870 -0.131 0.000 1.048 17 L CA -0.078 54.626 54.840 -0.227 0.000 0.859 17 L CB 1.161 42.887 42.059 -0.556 0.000 1.128 17 L HN -0.528 7.394 8.230 -0.209 0.182 0.483 18 G N -2.682 106.055 108.800 -0.105 0.000 3.302 18 G HA2 -0.197 3.743 3.960 -0.033 0.000 0.216 18 G HA3 -0.197 3.744 3.960 -0.031 0.000 0.216 18 G C -0.111 174.784 174.900 -0.009 0.000 1.008 18 G CA 0.544 45.619 45.100 -0.042 0.000 0.852 18 G HN -0.591 7.621 8.290 -0.129 0.000 0.485 19 N N 1.150 119.849 118.700 -0.001 0.000 2.521 19 N HA 0.086 4.895 4.740 0.115 0.000 0.188 19 N C 2.011 177.564 175.510 0.072 0.000 1.146 19 N CA 0.162 53.272 53.050 0.099 0.000 0.893 19 N CB -0.891 37.767 38.487 0.286 0.000 0.975 19 N HN -0.245 8.099 8.380 -0.060 0.000 0.451 20 c N 1.635 120.233 118.600 -0.003 0.000 2.369 20 c HA -0.430 4.126 4.570 -0.025 -0.001 0.273 20 c C 0.464 174.571 174.090 0.028 0.000 1.172 20 c CA 3.187 59.512 56.329 -0.007 0.000 1.791 20 c CB -0.878 41.619 42.510 -0.023 0.000 2.086 20 c HN 0.145 8.284 8.230 -0.037 0.069 0.459 21 R N -4.827 115.691 120.500 0.031 0.000 2.531 21 R HA 0.190 4.553 4.340 0.039 0.000 0.316 21 R C 0.801 177.126 176.300 0.042 0.000 0.955 21 R CA 0.309 56.430 56.100 0.034 0.000 1.120 21 R CB 1.445 31.757 30.300 0.019 0.000 1.361 21 R HN -0.140 8.144 8.270 0.022 -0.001 0.534 22 T N -2.527 112.059 114.554 0.054 0.000 3.060 22 T HA -0.012 4.360 4.350 0.037 0.000 0.249 22 T C 0.259 175.000 174.700 0.068 0.000 1.079 22 T CA 0.359 62.490 62.100 0.051 0.000 1.013 22 T CB 0.391 69.285 68.868 0.045 0.000 0.975 22 T HN -0.342 7.801 8.240 0.060 0.134 0.518 23 S N -0.402 115.364 115.700 0.110 0.000 2.532 23 S HA 0.170 4.669 4.470 0.048 0.000 0.301 23 S C 0.491 175.146 174.600 0.092 0.000 1.083 23 S CA -2.462 55.801 58.200 0.105 0.000 1.025 23 S CB 1.684 65.019 63.200 0.225 0.000 1.056 23 S HN -0.587 7.759 8.310 0.129 0.041 0.494 24 Q N 5.670 125.493 119.800 0.038 0.000 1.946 24 Q HA -0.286 4.080 4.340 0.044 0.000 0.199 24 Q C 1.900 177.939 176.000 0.065 0.000 0.979 24 Q CA 3.889 59.716 55.803 0.040 0.000 0.834 24 Q CB -0.239 28.508 28.738 0.013 0.000 0.899 24 Q HN 0.566 8.837 8.270 0.001 0.000 0.431 25 K N -0.722 119.718 120.400 0.067 0.000 2.032 25 K HA -0.318 4.020 4.320 0.031 0.000 0.209 25 K C 2.622 179.297 176.600 0.124 0.000 1.048 25 K CA 3.187 59.526 56.287 0.087 0.000 0.927 25 K CB -0.496 32.176 32.500 0.286 0.000 0.712 25 K HN 0.231 8.501 8.250 0.033 0.000 0.441 26 Y N -4.121 116.206 120.300 0.045 0.000 2.365 26 Y HA -0.279 4.294 4.550 0.038 0.000 0.287 26 Y C 1.699 177.589 175.900 -0.015 0.000 1.162 26 Y CA 1.426 59.546 58.100 0.034 0.000 1.260 26 Y CB -0.476 38.041 38.460 0.095 0.000 0.976 26 Y HN -0.236 8.214 8.280 0.281 -0.001 0.548 27 R N -2.706 117.885 120.500 0.152 0.000 2.084 27 R HA 0.089 4.593 4.340 0.049 -0.134 0.209 27 R C 1.327 177.650 176.300 0.038 0.000 1.173 27 R CA 1.557 57.699 56.100 0.069 0.000 1.053 27 R CB 0.876 31.215 30.300 0.065 0.000 0.948 27 R HN -0.440 7.756 8.270 0.161 0.170 0.460 28 A N -0.712 122.135 122.820 0.045 0.000 1.843 28 A HA -0.192 4.153 4.320 0.042 0.000 0.213 28 A C 2.314 179.937 177.584 0.065 0.000 1.202 28 A CA 2.752 54.819 52.037 0.050 0.000 0.607 28 A CB -0.427 18.606 19.000 0.056 0.000 0.847 28 A HN 0.069 8.252 8.150 0.055 0.000 0.445 29 N N -2.386 116.339 118.700 0.041 0.000 2.519 29 N HA -0.229 4.745 4.740 0.390 0.000 0.186 29 N C -0.889 174.526 175.510 -0.157 0.000 1.062 29 N CA 2.458 55.518 53.050 0.018 0.000 0.910 29 N CB 0.077 38.386 38.487 -0.297 0.000 0.958 29 N HN -0.661 7.665 8.380 0.023 0.068 0.445 30 c N -4.649 113.884 118.600 -0.113 0.000 3.061 30 c HA 0.240 4.727 4.570 -0.139 0.000 0.249 30 c C -0.689 173.365 174.090 -0.061 0.000 2.060 30 c CA -2.090 54.169 56.329 -0.117 0.000 1.649 30 c CB -2.022 40.416 42.510 -0.121 0.000 3.268 30 c HN -0.349 7.672 8.230 -0.046 0.182 0.457 31 A N 1.221 124.014 122.820 -0.044 0.000 2.209 31 A HA -0.136 4.241 4.320 -0.018 -0.067 0.212 31 A C 0.866 178.423 177.584 -0.044 0.000 1.158 31 A CA 2.497 54.517 52.037 -0.028 0.000 0.742 31 A CB 0.051 19.046 19.000 -0.008 0.000 0.790 31 A HN -0.283 7.702 8.150 -0.041 0.141 0.472 32 K N -3.859 116.502 120.400 -0.065 0.000 2.314 32 K HA -0.087 4.198 4.320 -0.059 0.000 0.198 32 K C 0.279 176.848 176.600 -0.051 0.000 1.045 32 K CA 2.054 58.302 56.287 -0.066 0.000 0.988 32 K CB -1.028 31.418 32.500 -0.090 0.000 0.783 32 K HN -0.119 8.008 8.250 -0.078 0.077 0.484 33 T N 0.283 114.806 114.554 -0.051 0.000 3.054 33 T HA -0.020 4.307 4.350 -0.038 0.000 0.259 33 T C 0.128 174.805 174.700 -0.039 0.000 1.092 33 T CA 2.019 64.092 62.100 -0.044 0.000 1.121 33 T CB 0.791 69.628 68.868 -0.051 0.000 0.912 33 T HN -0.458 7.602 8.240 -0.058 0.145 0.489 34 c N -0.965 117.613 118.600 -0.036 0.000 3.336 34 c HA 0.247 4.801 4.570 -0.027 0.000 0.291 34 c C -1.496 172.582 174.090 -0.021 0.000 1.363 34 c CA -1.021 55.292 56.329 -0.027 0.000 1.737 34 c CB 0.684 43.181 42.510 -0.022 0.000 2.274 34 c HN -0.504 7.568 8.230 -0.038 0.136 0.663 35 E N -2.633 117.553 120.200 -0.024 0.000 2.694 35 E HA -0.374 4.000 4.350 -0.025 -0.039 0.272 35 E C -0.396 176.195 176.600 -0.014 0.000 1.040 35 E CA 0.941 57.329 56.400 -0.020 0.000 0.809 35 E CB -2.853 26.836 29.700 -0.018 0.000 1.389 35 E HN -0.034 8.242 8.360 -0.030 0.066 0.413 36 L N -3.379 117.837 121.223 -0.012 0.000 2.599 36 L HA 0.029 4.369 4.340 -0.000 0.000 0.230 36 L C 0.660 177.530 176.870 -0.000 0.000 1.141 36 L CA 0.096 54.935 54.840 -0.002 0.000 0.877 36 L CB 0.028 42.090 42.059 0.004 0.000 1.009 36 L HN -0.422 7.673 8.230 -0.016 0.125 0.447 37 c N 0.000 118.595 118.600 -0.009 0.000 2.653 37 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 37 c CA 0.000 56.324 56.329 -0.008 0.000 1.963 37 c CB 0.000 42.495 42.510 -0.024 0.000 2.134 37 c HN 0.000 8.146 8.230 -0.017 0.074 0.568