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 1q86_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD EXXXRNHKRR HWRRNDTDE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 K N 2.058 122.457 120.400 -0.003 0.000 2.299 2 K HA 0.230 4.550 4.320 -0.000 0.000 0.268 2 K C 0.530 177.129 176.600 -0.002 0.000 1.075 2 K CA -0.564 55.721 56.287 -0.003 0.000 0.936 2 K CB 1.738 34.236 32.500 -0.003 0.000 1.228 2 K HN 0.804 nan 8.250 nan 0.000 0.454 3 K N 0.247 120.645 120.400 -0.004 0.000 2.107 3 K HA 0.299 4.619 4.320 -0.000 0.000 0.251 3 K C 0.263 176.862 176.600 -0.002 0.000 1.012 3 K CA -0.475 55.810 56.287 -0.002 0.000 0.920 3 K CB 0.865 33.363 32.500 -0.004 0.000 1.033 3 K HN 0.425 nan 8.250 nan 0.000 0.478 4 S N 0.109 115.808 115.700 -0.001 0.000 2.745 4 S HA 0.162 4.632 4.470 -0.000 0.000 0.292 4 S C 0.986 175.585 174.600 -0.001 0.000 1.127 4 S CA -0.744 57.455 58.200 -0.001 0.000 1.007 4 S CB 1.468 64.668 63.200 0.000 0.000 1.165 4 S HN 0.829 nan 8.310 nan 0.000 0.544 5 K N -0.089 120.311 120.400 -0.001 0.000 2.057 5 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 5 K C 2.158 178.759 176.600 0.001 0.000 1.049 5 K CA 1.265 57.552 56.287 -0.000 0.000 0.931 5 K CB -0.827 31.673 32.500 -0.000 0.000 0.714 5 K HN 0.702 nan 8.250 nan 0.000 0.440 6 A N 0.398 123.219 122.820 0.001 0.000 1.872 6 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 6 A C 2.190 179.775 177.584 0.003 0.000 1.187 6 A CA 1.997 54.036 52.037 0.003 0.000 0.614 6 A CB -1.032 17.970 19.000 0.003 0.000 0.826 6 A HN 0.375 nan 8.150 nan 0.000 0.442 7 T N -0.243 114.313 114.554 0.003 0.000 2.665 7 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 7 T C 1.993 176.694 174.700 0.002 0.000 1.035 7 T CA 1.946 64.047 62.100 0.003 0.000 1.151 7 T CB -0.217 68.652 68.868 0.002 0.000 0.862 7 T HN 0.598 nan 8.240 nan 0.000 0.438 8 K N 0.767 121.167 120.400 0.000 0.000 2.097 8 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 8 K C 2.229 178.829 176.600 0.000 0.000 1.049 8 K CA 1.232 57.518 56.287 -0.001 0.000 0.933 8 K CB -0.002 32.496 32.500 -0.003 0.000 0.717 8 K HN 0.228 nan 8.250 nan 0.000 0.442 9 K N 0.056 120.457 120.400 0.002 0.000 2.097 9 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 9 K C 2.230 178.833 176.600 0.005 0.000 1.050 9 K CA 1.322 57.611 56.287 0.003 0.000 0.938 9 K CB -0.008 32.494 32.500 0.004 0.000 0.718 9 K HN 0.139 nan 8.250 nan 0.000 0.442 10 R N 0.665 121.169 120.500 0.006 0.000 2.075 10 R HA -0.025 4.315 4.340 -0.000 0.000 0.232 10 R C 2.360 178.666 176.300 0.009 0.000 1.126 10 R CA 0.953 57.058 56.100 0.008 0.000 0.963 10 R CB -0.349 29.956 30.300 0.008 0.000 0.858 10 R HN 0.147 nan 8.270 nan 0.000 0.435 11 L N 0.358 121.585 121.223 0.007 0.000 2.042 11 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 11 L C 2.702 179.576 176.870 0.007 0.000 1.076 11 L CA 1.310 56.154 54.840 0.007 0.000 0.749 11 L CB -0.665 41.395 42.059 0.002 0.000 0.893 11 L HN 0.270 nan 8.230 nan 0.000 0.432 12 A N 0.129 122.952 122.820 0.004 0.000 1.908 12 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 12 A C 2.389 179.979 177.584 0.009 0.000 1.181 12 A CA 2.139 54.179 52.037 0.005 0.000 0.627 12 A CB -0.479 18.523 19.000 0.003 0.000 0.818 12 A HN 0.345 nan 8.150 nan 0.000 0.445 13 K N -0.335 120.072 120.400 0.011 0.000 2.009 13 K HA -0.106 4.214 4.320 -0.000 0.000 0.210 13 K C 1.939 178.548 176.600 0.016 0.000 1.049 13 K CA 1.578 57.873 56.287 0.013 0.000 0.929 13 K CB -0.375 32.133 32.500 0.013 0.000 0.714 13 K HN 0.458 nan 8.250 nan 0.000 0.440 14 L N 0.925 122.158 121.223 0.017 0.000 2.043 14 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 14 L C 2.363 179.248 176.870 0.025 0.000 1.075 14 L CA 1.782 56.635 54.840 0.022 0.000 0.752 14 L CB -0.610 41.464 42.059 0.024 0.000 0.891 14 L HN 0.403 nan 8.230 nan 0.000 0.432 15 D N -0.025 120.387 120.400 0.021 0.000 2.123 15 D HA -0.252 4.388 4.640 -0.000 0.000 0.196 15 D C 1.924 178.237 176.300 0.022 0.000 0.992 15 D CA 1.674 55.688 54.000 0.022 0.000 0.833 15 D CB -0.106 40.701 40.800 0.012 0.000 0.954 15 D HN 0.266 nan 8.370 nan 0.000 0.455 16 N N -0.699 118.012 118.700 0.019 0.000 2.106 16 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 16 N C 1.702 177.223 175.510 0.019 0.000 1.029 16 N CA 0.679 53.740 53.050 0.019 0.000 0.848 16 N CB -0.023 38.475 38.487 0.018 0.000 1.007 16 N HN 0.296 nan 8.380 nan 0.000 0.423 17 Q N 0.158 119.969 119.800 0.019 0.000 2.443 17 Q HA -0.079 4.261 4.340 -0.000 0.000 0.213 17 Q C 0.876 176.887 176.000 0.018 0.000 0.982 17 Q CA 0.661 56.475 55.803 0.017 0.000 0.894 17 Q CB -0.292 28.457 28.738 0.019 0.000 0.947 17 Q HN 0.469 nan 8.270 nan 0.000 0.480 18 N N 0.883 119.598 118.700 0.024 0.000 2.434 18 N HA -0.026 4.714 4.740 -0.000 0.000 0.196 18 N C -0.115 175.411 175.510 0.026 0.000 1.183 18 N CA -0.307 52.762 53.050 0.032 0.000 0.849 18 N CB 0.428 38.944 38.487 0.048 0.000 0.992 18 N HN 0.139 nan 8.380 nan 0.000 0.460 19 S N -0.418 115.290 115.700 0.014 0.000 2.707 19 S HA 0.307 4.777 4.470 -0.000 0.000 0.276 19 S C 0.078 174.672 174.600 -0.011 0.000 1.179 19 S CA -0.818 57.387 58.200 0.008 0.000 0.992 19 S CB 2.122 65.328 63.200 0.010 0.000 1.030 19 S HN 0.201 nan 8.310 nan 0.000 0.554 20 R N 0.004 120.493 120.500 -0.020 0.000 2.573 20 R HA 0.520 4.860 4.340 -0.000 0.000 0.272 20 R C -1.014 175.240 176.300 -0.076 0.000 1.009 20 R CA -0.786 55.286 56.100 -0.047 0.000 1.059 20 R CB 0.870 31.145 30.300 -0.041 0.000 1.112 20 R HN 0.617 nan 8.270 nan 0.000 0.517 21 V N 5.912 125.759 119.914 -0.111 0.000 2.475 21 V HA 0.053 4.173 4.120 -0.000 0.000 0.292 21 V C -1.611 174.365 176.094 -0.197 0.000 1.003 21 V CA -0.817 61.381 62.300 -0.169 0.000 1.120 21 V CB 0.082 31.795 31.823 -0.183 0.000 0.937 21 V HN 0.819 nan 8.190 nan 0.000 0.476 22 P HA 0.042 nan 4.420 nan 0.000 0.267 22 P C 0.774 177.886 177.300 -0.314 0.000 1.200 22 P CA 0.239 63.181 63.100 -0.264 0.000 0.772 22 P CB 0.886 32.400 31.700 -0.311 0.000 0.855 23 A N 4.719 127.475 122.820 -0.108 0.000 1.903 23 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 23 A C 2.074 179.650 177.584 -0.014 0.000 1.191 23 A CA 2.090 54.106 52.037 -0.034 0.000 0.638 23 A CB -1.853 17.180 19.000 0.056 0.000 0.823 23 A HN 0.860 nan 8.150 nan 0.000 0.451 24 W N -0.049 121.250 121.300 -0.002 0.000 2.374 24 W HA -0.078 4.582 4.660 -0.000 0.000 0.288 24 W C 1.320 177.838 176.519 -0.001 0.000 1.218 24 W CA 1.329 58.673 57.345 -0.001 0.000 1.245 24 W CB -1.306 28.154 29.460 0.000 0.000 1.126 24 W HN 0.133 nan 8.180 nan 0.000 0.545 25 V N 2.193 121.687 119.914 -0.700 0.000 2.594 25 V HA -0.319 3.801 4.120 -0.000 0.000 0.253 25 V C 2.713 178.671 176.094 -0.226 0.000 1.069 25 V CA 1.834 63.759 62.300 -0.625 0.000 1.082 25 V CB -0.707 30.615 31.823 -0.835 0.000 0.680 25 V HN 0.085 nan 8.190 nan 0.000 0.469 26 M N -0.723 118.780 119.600 -0.162 0.000 2.175 26 M HA -0.051 4.429 4.480 -0.000 0.000 0.264 26 M C 2.131 178.420 176.300 -0.018 0.000 1.063 26 M CA 1.770 57.023 55.300 -0.079 0.000 1.119 26 M CB -0.937 31.624 32.600 -0.065 0.000 1.377 26 M HN 0.300 nan 8.290 nan 0.000 0.415 27 L N -0.432 120.806 121.223 0.025 0.000 2.068 27 L HA -0.141 4.199 4.340 -0.000 0.000 0.204 27 L C 2.485 179.397 176.870 0.069 0.000 1.076 27 L CA 1.002 55.875 54.840 0.056 0.000 0.753 27 L CB -0.769 41.343 42.059 0.088 0.000 0.910 27 L HN 0.276 nan 8.230 nan 0.000 0.439 28 K N 0.337 120.805 120.400 0.113 0.000 2.360 28 K HA -0.156 4.164 4.320 -0.000 0.000 0.201 28 K C 1.546 178.188 176.600 0.070 0.000 1.046 28 K CA 1.702 58.068 56.287 0.132 0.000 0.945 28 K CB 0.052 32.709 32.500 0.261 0.000 0.750 28 K HN 0.442 nan 8.250 nan 0.000 0.464 29 T N -3.052 111.519 114.554 0.028 0.000 3.040 29 T HA 0.100 4.450 4.350 -0.000 0.000 0.266 29 T C -0.116 174.588 174.700 0.007 0.000 1.005 29 T CA -0.124 61.981 62.100 0.009 0.000 0.906 29 T CB 0.176 69.031 68.868 -0.020 0.000 1.082 29 T HN 0.158 nan 8.240 nan 0.000 0.531 30 D N 2.000 122.407 120.400 0.012 0.000 2.811 30 D HA -0.153 4.487 4.640 -0.000 0.000 0.231 30 D C 0.193 176.493 176.300 -0.000 0.000 1.157 30 D CA 1.678 55.684 54.000 0.009 0.000 0.716 30 D CB -1.350 39.457 40.800 0.013 0.000 1.077 30 D HN 0.860 nan 8.370 nan 0.000 0.428 36 N N 2.449 120.948 118.700 -0.335 0.000 2.546 36 N HA 0.128 4.868 4.740 -0.000 0.000 0.238 36 N C -0.085 175.288 175.510 -0.228 0.000 0.984 36 N CA -0.128 52.774 53.050 -0.247 0.000 0.935 36 N CB 0.618 39.034 38.487 -0.119 0.000 1.122 36 N HN 0.619 nan 8.380 nan 0.000 0.510 37 H N 1.434 120.495 119.070 -0.016 0.000 2.563 37 H HA 0.108 4.664 4.556 0.000 0.000 0.272 37 H C 0.377 175.702 175.328 -0.005 0.000 1.005 37 H CA 0.783 56.824 56.048 -0.011 0.000 1.171 37 H CB 0.613 30.368 29.762 -0.012 0.000 1.351 37 H HN 0.353 nan 8.280 nan 0.000 0.602 38 K N 1.044 121.485 120.400 0.070 0.000 2.593 38 K HA 0.171 4.491 4.320 -0.000 0.000 0.208 38 K C -0.219 176.401 176.600 0.033 0.000 1.051 38 K CA -0.224 56.094 56.287 0.051 0.000 1.111 38 K CB 0.678 33.204 32.500 0.042 0.000 0.849 38 K HN 0.184 nan 8.250 nan 0.000 0.479 39 R N 1.903 122.418 120.500 0.026 0.000 2.370 39 R HA 0.119 4.459 4.340 -0.000 0.000 0.309 39 R C 0.054 176.382 176.300 0.046 0.000 1.059 39 R CA 0.141 56.258 56.100 0.029 0.000 0.981 39 R CB 0.482 30.790 30.300 0.013 0.000 0.972 39 R HN 0.049 nan 8.270 nan 0.000 0.437 40 R N 2.598 123.135 120.500 0.062 0.000 2.409 40 R HA 0.137 4.477 4.340 -0.000 0.000 0.313 40 R C -1.178 175.191 176.300 0.114 0.000 0.953 40 R CA -0.813 55.331 56.100 0.072 0.000 0.849 40 R CB 0.809 31.142 30.300 0.056 0.000 1.171 40 R HN 0.571 nan 8.270 nan 0.000 0.458 41 H N 4.997 124.060 119.070 -0.012 0.000 2.548 41 H HA 0.068 4.624 4.556 -0.000 0.000 0.331 41 H C 0.997 176.288 175.328 -0.060 0.000 1.093 41 H CA -0.309 55.709 56.048 -0.050 0.000 1.367 41 H CB 0.645 30.304 29.762 -0.172 0.000 1.455 41 H HN 0.732 nan 8.280 nan 0.000 0.519 42 W N 4.672 125.689 121.300 -0.471 0.000 2.325 42 W HA -0.182 4.478 4.660 0.000 0.000 0.299 42 W C 1.223 177.607 176.519 -0.227 0.000 1.215 42 W CA 1.057 58.218 57.345 -0.306 0.000 1.244 42 W CB -0.473 28.807 29.460 -0.299 0.000 1.140 42 W HN 0.571 nan 8.180 nan 0.000 0.523 43 R N 0.273 120.033 120.500 -1.234 0.000 2.052 43 R HA -0.003 4.337 4.340 -0.000 0.000 0.224 43 R C 2.715 178.832 176.300 -0.305 0.000 1.149 43 R CA 0.655 56.245 56.100 -0.851 0.000 0.962 43 R CB -0.251 29.250 30.300 -1.333 0.000 0.856 43 R HN -0.214 nan 8.270 nan 0.000 0.433 44 R N 0.744 121.162 120.500 -0.137 0.000 2.120 44 R HA 0.045 4.385 4.340 -0.000 0.000 0.234 44 R C 0.329 176.605 176.300 -0.040 0.000 1.123 44 R CA 0.783 56.847 56.100 -0.059 0.000 0.975 44 R CB -0.532 29.749 30.300 -0.031 0.000 0.866 44 R HN 0.307 nan 8.270 nan 0.000 0.446 45 N N 0.478 119.160 118.700 -0.030 0.000 2.563 45 N HA 0.105 4.845 4.740 -0.000 0.000 0.288 45 N C -0.991 174.519 175.510 -0.001 0.000 1.246 45 N CA -0.359 52.688 53.050 -0.005 0.000 0.946 45 N CB 1.341 39.840 38.487 0.019 0.000 1.213 45 N HN -0.048 nan 8.380 nan 0.000 0.578 46 D N 0.247 120.654 120.400 0.011 0.000 2.936 46 D HA 0.168 4.808 4.640 -0.000 0.000 0.238 46 D C -0.656 175.657 176.300 0.022 0.000 1.248 46 D CA -0.259 53.752 54.000 0.018 0.000 0.903 46 D CB 1.694 42.502 40.800 0.012 0.000 1.544 46 D HN 0.519 nan 8.370 nan 0.000 0.543 47 T N 1.122 115.693 114.554 0.028 0.000 2.847 47 T HA 0.364 4.714 4.350 -0.000 0.000 0.279 47 T C 0.428 175.139 174.700 0.020 0.000 0.984 47 T CA -0.556 61.559 62.100 0.025 0.000 0.988 47 T CB 1.388 70.274 68.868 0.029 0.000 1.040 47 T HN 0.160 nan 8.240 nan 0.000 0.528 48 D N 0.332 120.742 120.400 0.017 0.000 2.414 48 D HA 0.466 5.106 4.640 -0.000 0.000 0.259 48 D C 0.428 176.735 176.300 0.013 0.000 1.269 48 D CA 0.115 54.123 54.000 0.013 0.000 1.028 48 D CB 0.059 40.866 40.800 0.012 0.000 1.093 48 D HN 0.887 nan 8.370 nan 0.000 0.545 49 E N 0.000 120.206 120.200 0.010 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.406 56.400 0.009 0.000 0.976 49 E CB 0.000 29.706 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440