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 2wh4_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRKR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 K N 2.485 122.893 120.400 0.014 0.000 2.402 2 K HA 0.160 4.480 4.320 -0.000 0.000 0.279 2 K C -0.271 176.345 176.600 0.028 0.000 1.082 2 K CA 0.195 56.491 56.287 0.016 0.000 1.080 2 K CB 0.092 32.598 32.500 0.010 0.000 0.899 2 K HN 0.265 nan 8.250 nan 0.000 0.469 3 R N 0.823 121.346 120.500 0.039 0.000 2.577 3 R HA 0.052 4.392 4.340 -0.000 0.000 0.269 3 R C 1.684 178.034 176.300 0.083 0.000 1.084 3 R CA -0.054 56.083 56.100 0.062 0.000 1.163 3 R CB 0.412 30.759 30.300 0.078 0.000 1.100 3 R HN 0.817 nan 8.270 nan 0.000 0.547 4 T N -0.512 114.107 114.554 0.107 0.000 2.720 4 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 4 T C 0.585 175.423 174.700 0.231 0.000 1.037 4 T CA 0.579 62.761 62.100 0.137 0.000 1.144 4 T CB -0.063 68.881 68.868 0.127 0.000 0.864 4 T HN 0.591 nan 8.240 nan 0.000 0.444 5 W N 2.931 124.238 121.300 0.012 0.000 2.546 5 W HA 0.319 4.980 4.660 0.000 0.000 0.323 5 W C -0.953 175.575 176.519 0.015 0.000 1.272 5 W CA -0.944 56.410 57.345 0.015 0.000 1.404 5 W CB 0.340 29.808 29.460 0.012 0.000 1.411 5 W HN 0.298 nan 8.180 nan 0.000 0.480 6 Q N 7.925 127.503 119.800 -0.370 0.000 2.674 6 Q HA 0.200 4.539 4.340 -0.000 0.000 0.249 6 Q C -1.951 173.610 176.000 -0.731 0.000 1.011 6 Q CA -1.661 53.879 55.803 -0.437 0.000 0.734 6 Q CB 0.963 29.582 28.738 -0.198 0.000 1.201 6 Q HN 0.415 nan 8.270 nan 0.000 0.498 7 P HA -0.070 nan 4.420 nan 0.000 0.261 7 P C -0.491 176.560 177.300 -0.416 0.000 1.173 7 P CA 0.427 62.993 63.100 -0.890 0.000 0.760 7 P CB 0.538 31.887 31.700 -0.584 0.000 0.783 8 N N 2.245 120.765 118.700 -0.301 0.000 2.629 8 N HA 0.126 4.866 4.740 -0.000 0.000 0.277 8 N C 0.967 176.438 175.510 -0.065 0.000 1.188 8 N CA -0.709 52.252 53.050 -0.147 0.000 0.835 8 N CB 0.946 39.354 38.487 -0.132 0.000 1.420 8 N HN 0.077 nan 8.380 nan 0.000 0.542 9 R N 1.472 121.955 120.500 -0.029 0.000 2.113 9 R HA -0.230 4.110 4.340 -0.000 0.000 0.244 9 R C 2.074 178.386 176.300 0.020 0.000 1.142 9 R CA 1.795 57.904 56.100 0.015 0.000 0.953 9 R CB -0.184 30.125 30.300 0.016 0.000 0.860 9 R HN 0.582 nan 8.270 nan 0.000 0.438 10 R N 1.193 121.694 120.500 0.002 0.000 2.083 10 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 10 R C 2.197 178.499 176.300 0.004 0.000 1.137 10 R CA 2.061 58.163 56.100 0.004 0.000 0.951 10 R CB -0.128 30.168 30.300 -0.007 0.000 0.851 10 R HN -0.064 nan 8.270 nan 0.000 0.434 11 K N 0.812 121.206 120.400 -0.009 0.000 1.991 11 K HA -0.198 4.122 4.320 -0.000 0.000 0.212 11 K C 2.132 178.738 176.600 0.010 0.000 1.049 11 K CA 2.112 58.391 56.287 -0.014 0.000 0.932 11 K CB -0.397 32.086 32.500 -0.028 0.000 0.717 11 K HN 0.140 nan 8.250 nan 0.000 0.441 12 R N -0.348 120.195 120.500 0.071 0.000 2.096 12 R HA -0.155 4.184 4.340 -0.000 0.000 0.240 12 R C 2.145 178.527 176.300 0.137 0.000 1.139 12 R CA 1.780 57.989 56.100 0.182 0.000 0.952 12 R CB -0.598 29.846 30.300 0.239 0.000 0.854 12 R HN 0.346 nan 8.270 nan 0.000 0.436 13 A N 0.849 123.725 122.820 0.093 0.000 1.845 13 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 13 A C 2.064 179.678 177.584 0.050 0.000 1.195 13 A CA 1.800 53.886 52.037 0.082 0.000 0.616 13 A CB -0.534 18.503 19.000 0.063 0.000 0.832 13 A HN 0.225 nan 8.150 nan 0.000 0.443 14 K N -0.737 119.673 120.400 0.018 0.000 2.074 14 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 14 K C 2.111 178.684 176.600 -0.046 0.000 1.048 14 K CA 2.272 58.555 56.287 -0.007 0.000 0.926 14 K CB -0.734 31.756 32.500 -0.016 0.000 0.713 14 K HN 0.532 nan 8.250 nan 0.000 0.444 15 T N -0.502 113.984 114.554 -0.113 0.000 2.770 15 T HA -0.022 4.328 4.350 -0.000 0.000 0.258 15 T C 0.785 175.302 174.700 -0.305 0.000 1.039 15 T CA 1.033 62.968 62.100 -0.274 0.000 1.143 15 T CB -0.132 68.435 68.868 -0.501 0.000 0.866 15 T HN 0.293 nan 8.240 nan 0.000 0.428 16 H N 0.429 119.530 119.070 0.051 0.000 2.487 16 H HA 0.420 4.976 4.556 -0.000 0.000 0.290 16 H C 1.157 176.517 175.328 0.053 0.000 1.081 16 H CA -0.442 55.633 56.048 0.045 0.000 1.116 16 H CB -0.438 29.358 29.762 0.056 0.000 1.560 16 H HN 0.283 nan 8.280 nan 0.000 0.548 17 G N -0.064 108.807 108.800 0.119 0.000 2.699 17 G HA2 0.024 3.984 3.960 -0.000 0.000 0.246 17 G HA3 0.024 3.984 3.960 -0.000 0.000 0.246 17 G C 0.643 175.621 174.900 0.130 0.000 1.219 17 G CA -0.434 44.745 45.100 0.132 0.000 0.866 17 G HN 0.299 nan 8.290 nan 0.000 0.572 18 F N 0.098 120.077 119.950 0.049 0.000 2.128 18 F HA 0.015 4.542 4.527 -0.000 0.000 0.295 18 F C 2.890 178.708 175.800 0.031 0.000 1.100 18 F CA 1.365 59.389 58.000 0.040 0.000 1.260 18 F CB 0.101 39.121 39.000 0.034 0.000 1.009 18 F HN 0.384 nan 8.300 nan 0.000 0.476 19 R N 0.244 120.901 120.500 0.262 0.000 2.120 19 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 19 R C 2.424 178.733 176.300 0.016 0.000 1.123 19 R CA 1.068 57.261 56.100 0.156 0.000 0.975 19 R CB -0.760 29.635 30.300 0.157 0.000 0.866 19 R HN 0.400 nan 8.270 nan 0.000 0.446 20 A N 1.344 124.172 122.820 0.013 0.000 1.877 20 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 20 A C 2.039 179.588 177.584 -0.059 0.000 1.186 20 A CA 1.049 53.077 52.037 -0.015 0.000 0.620 20 A CB -0.263 18.737 19.000 -0.001 0.000 0.822 20 A HN 0.090 nan 8.150 nan 0.000 0.443 21 R N -1.002 119.435 120.500 -0.105 0.000 2.080 21 R HA -0.109 4.231 4.340 -0.000 0.000 0.236 21 R C 2.148 178.340 176.300 -0.181 0.000 1.137 21 R CA 1.528 57.541 56.100 -0.146 0.000 0.943 21 R CB -0.778 29.393 30.300 -0.215 0.000 0.846 21 R HN 0.469 nan 8.270 nan 0.000 0.431 22 M N 0.596 120.027 119.600 -0.281 0.000 2.143 22 M HA -0.199 4.281 4.480 -0.000 0.000 0.258 22 M C 2.072 178.315 176.300 -0.095 0.000 1.071 22 M CA 1.454 56.624 55.300 -0.217 0.000 1.088 22 M CB -0.862 31.613 32.600 -0.209 0.000 1.360 22 M HN 0.037 nan 8.290 nan 0.000 0.404 23 R N 0.000 120.462 120.500 -0.064 0.000 2.148 23 R HA -0.091 4.249 4.340 -0.000 0.000 0.230 23 R C 1.100 177.381 176.300 -0.032 0.000 1.120 23 R CA 1.362 57.442 56.100 -0.033 0.000 0.902 23 R CB -1.290 28.997 30.300 -0.023 0.000 0.839 23 R HN 0.402 nan 8.270 nan 0.000 0.431 24 T N 2.128 116.661 114.554 -0.035 0.000 2.918 24 T HA 0.102 4.452 4.350 -0.000 0.000 0.302 24 T C -1.660 173.021 174.700 -0.032 0.000 1.045 24 T CA -1.694 60.389 62.100 -0.028 0.000 1.114 24 T CB 1.183 70.036 68.868 -0.024 0.000 0.965 24 T HN 0.096 nan 8.240 nan 0.000 0.540 25 P HA 0.030 nan 4.420 nan 0.000 0.225 25 P C 1.367 178.653 177.300 -0.024 0.000 1.148 25 P CA 0.869 63.955 63.100 -0.022 0.000 0.779 25 P CB -0.170 31.522 31.700 -0.014 0.000 0.780 26 G N 0.555 109.341 108.800 -0.022 0.000 2.395 26 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.214 26 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.214 26 G C 1.870 176.754 174.900 -0.027 0.000 1.177 26 G CA 0.724 45.813 45.100 -0.019 0.000 0.794 26 G HN 0.330 nan 8.290 nan 0.000 0.532 27 G N 0.538 109.316 108.800 -0.037 0.000 2.422 27 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.218 27 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.218 27 G C 1.919 176.769 174.900 -0.083 0.000 1.146 27 G CA 0.734 45.801 45.100 -0.055 0.000 0.769 27 G HN 0.393 nan 8.290 nan 0.000 0.547 28 R N 0.148 120.598 120.500 -0.083 0.000 2.073 28 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 28 R C 2.541 178.807 176.300 -0.058 0.000 1.134 28 R CA 1.458 57.504 56.100 -0.090 0.000 0.952 28 R CB -0.310 29.951 30.300 -0.065 0.000 0.850 28 R HN 0.310 nan 8.270 nan 0.000 0.433 29 K N 0.768 121.146 120.400 -0.037 0.000 2.147 29 K HA -0.101 4.219 4.320 -0.000 0.000 0.205 29 K C 1.890 178.478 176.600 -0.020 0.000 1.049 29 K CA 0.911 57.185 56.287 -0.022 0.000 0.936 29 K CB 0.130 32.620 32.500 -0.016 0.000 0.722 29 K HN -0.014 nan 8.250 nan 0.000 0.446 30 V N 1.367 121.265 119.914 -0.027 0.000 2.427 30 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 30 V C 2.141 178.224 176.094 -0.018 0.000 1.051 30 V CA 1.451 63.739 62.300 -0.019 0.000 1.048 30 V CB -0.271 31.540 31.823 -0.019 0.000 0.666 30 V HN 0.315 nan 8.190 nan 0.000 0.456 31 L N -0.126 121.074 121.223 -0.038 0.000 2.044 31 L HA -0.167 4.173 4.340 -0.000 0.000 0.205 31 L C 2.578 179.450 176.870 0.003 0.000 1.075 31 L CA 1.936 56.761 54.840 -0.026 0.000 0.747 31 L CB -0.710 41.297 42.059 -0.085 0.000 0.903 31 L HN 0.287 nan 8.230 nan 0.000 0.435 32 K N 0.542 120.939 120.400 -0.006 0.000 2.074 32 K HA -0.265 4.055 4.320 -0.000 0.000 0.209 32 K C 2.331 178.939 176.600 0.013 0.000 1.048 32 K CA 1.652 57.944 56.287 0.008 0.000 0.926 32 K CB -0.078 32.423 32.500 0.001 0.000 0.713 32 K HN 0.125 nan 8.250 nan 0.000 0.444 33 R N 0.209 120.713 120.500 0.007 0.000 2.075 33 R HA -0.054 4.286 4.340 -0.000 0.000 0.232 33 R C 2.458 178.768 176.300 0.016 0.000 1.126 33 R CA 1.466 57.572 56.100 0.009 0.000 0.963 33 R CB 0.023 30.325 30.300 0.002 0.000 0.858 33 R HN 0.205 nan 8.270 nan 0.000 0.435 34 R N -0.501 120.012 120.500 0.021 0.000 2.073 34 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 34 R C 2.402 178.733 176.300 0.051 0.000 1.120 34 R CA 1.056 57.176 56.100 0.034 0.000 0.967 34 R CB -0.220 30.104 30.300 0.039 0.000 0.862 34 R HN 0.123 nan 8.270 nan 0.000 0.436 35 R N 0.695 121.227 120.500 0.054 0.000 2.120 35 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 35 R C 2.181 178.513 176.300 0.053 0.000 1.123 35 R CA 1.393 57.531 56.100 0.063 0.000 0.975 35 R CB 0.006 30.343 30.300 0.063 0.000 0.866 35 R HN 0.267 nan 8.270 nan 0.000 0.446 36 Q N 0.246 120.070 119.800 0.040 0.000 2.389 36 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 36 Q C 1.591 177.612 176.000 0.034 0.000 0.944 36 Q CA 0.907 56.731 55.803 0.034 0.000 0.908 36 Q CB 0.270 29.023 28.738 0.024 0.000 1.002 36 Q HN 0.172 nan 8.270 nan 0.000 0.493 37 K N -0.836 119.586 120.400 0.036 0.000 2.243 37 K HA 0.001 4.321 4.320 -0.000 0.000 0.201 37 K C 0.536 177.167 176.600 0.051 0.000 1.051 37 K CA 0.961 57.267 56.287 0.032 0.000 0.970 37 K CB 0.212 32.724 32.500 0.020 0.000 0.755 37 K HN 0.316 nan 8.250 nan 0.000 0.465 38 G N 1.808 110.653 108.800 0.076 0.000 2.167 38 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.194 38 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.194 38 G C -0.605 174.405 174.900 0.184 0.000 1.027 38 G CA -0.460 44.713 45.100 0.122 0.000 0.717 38 G HN 0.089 nan 8.290 nan 0.000 0.501 39 R N -0.852 119.735 120.500 0.144 0.000 2.537 39 R HA 0.212 4.552 4.340 -0.000 0.000 0.280 39 R C 1.063 177.557 176.300 0.323 0.000 1.058 39 R CA -0.440 55.755 56.100 0.157 0.000 1.057 39 R CB 0.294 30.648 30.300 0.091 0.000 0.973 39 R HN 0.320 nan 8.270 nan 0.000 0.438 40 W N 1.744 123.050 121.300 0.009 0.000 2.467 40 W HA 0.025 4.685 4.660 -0.000 0.000 0.275 40 W C 0.556 177.085 176.519 0.017 0.000 1.239 40 W CA 0.385 57.736 57.345 0.010 0.000 1.266 40 W CB 0.026 29.489 29.460 0.005 0.000 1.112 40 W HN 0.210 nan 8.180 nan 0.000 0.576 41 R N 0.605 121.249 120.500 0.240 0.000 2.358 41 R HA 0.241 4.581 4.340 -0.000 0.000 0.309 41 R C 1.021 177.394 176.300 0.121 0.000 1.026 41 R CA -0.289 55.903 56.100 0.154 0.000 0.909 41 R CB 1.069 31.442 30.300 0.122 0.000 1.153 41 R HN -0.040 nan 8.270 nan 0.000 0.515 42 L N 0.257 121.559 121.223 0.133 0.000 1.961 42 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 42 L C 1.452 178.390 176.870 0.114 0.000 1.072 42 L CA 1.435 56.352 54.840 0.127 0.000 0.749 42 L CB -0.291 41.875 42.059 0.178 0.000 0.889 42 L HN 0.472 nan 8.230 nan 0.000 0.432 43 T N -0.932 113.716 114.554 0.157 0.000 2.912 43 T HA 0.347 4.697 4.350 -0.000 0.000 0.280 43 T C -2.375 172.391 174.700 0.110 0.000 0.989 43 T CA -1.727 60.459 62.100 0.144 0.000 0.995 43 T CB 1.440 70.442 68.868 0.225 0.000 1.077 43 T HN -0.164 nan 8.240 nan 0.000 0.531 44 P HA 0.360 nan 4.420 nan 0.000 0.272 44 P C -1.528 175.826 177.300 0.091 0.000 1.223 44 P CA -0.360 62.783 63.100 0.072 0.000 0.784 44 P CB 0.406 32.145 31.700 0.066 0.000 0.923 45 A N 2.214 125.080 122.820 0.077 0.000 2.320 45 A HA 0.552 4.872 4.320 -0.000 0.000 0.287 45 A C -0.663 176.974 177.584 0.087 0.000 1.181 45 A CA -0.099 51.985 52.037 0.078 0.000 0.831 45 A CB -0.076 18.965 19.000 0.069 0.000 1.102 45 A HN 0.372 nan 8.150 nan 0.000 0.513 46 V N 3.995 123.958 119.914 0.083 0.000 2.775 46 V HA 0.493 4.613 4.120 -0.000 0.000 0.295 46 V C -0.480 175.652 176.094 0.064 0.000 1.226 46 V CA -0.710 61.640 62.300 0.084 0.000 0.934 46 V CB 1.904 33.789 31.823 0.103 0.000 1.056 46 V HN 1.292 nan 8.190 nan 0.000 0.436 47 R N 4.008 124.540 120.500 0.053 0.000 2.987 47 R HA 0.940 5.280 4.340 -0.000 0.000 0.248 47 R C -0.987 175.332 176.300 0.033 0.000 1.264 47 R CA -0.979 55.145 56.100 0.039 0.000 1.026 47 R CB 1.099 31.418 30.300 0.032 0.000 1.286 47 R HN 0.308 nan 8.270 nan 0.000 0.483 48 K N -1.157 119.257 120.400 0.024 0.000 2.316 48 K HA 0.953 5.273 4.320 -0.000 0.000 0.234 48 K C -0.167 176.442 176.600 0.015 0.000 1.054 48 K CA -0.492 55.806 56.287 0.019 0.000 0.879 48 K CB 1.230 33.739 32.500 0.015 0.000 1.252 48 K HN 0.941 nan 8.250 nan 0.000 0.471 49 R N 0.000 120.507 120.500 0.012 0.000 2.786 49 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 49 R CA 0.000 nan 56.100 nan 0.000 0.921 49 R CB 0.000 nan 30.300 nan 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535