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 2hgu_1_6 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 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 K N 1.383 121.801 120.400 0.029 0.000 3.339 2 K HA -0.163 4.157 4.320 0.000 0.000 0.299 2 K C -1.059 175.577 176.600 0.059 0.000 1.270 2 K CA 0.849 57.157 56.287 0.036 0.000 0.875 2 K CB -0.990 31.525 32.500 0.026 0.000 1.298 2 K HN 0.493 nan 8.250 nan 0.000 0.485 3 R N 1.830 122.369 120.500 0.065 0.000 4.158 3 R HA -0.074 4.266 4.340 0.000 0.000 0.269 3 R C 0.565 176.945 176.300 0.132 0.000 0.622 3 R CA 1.211 57.359 56.100 0.080 0.000 0.964 3 R CB -0.664 29.684 30.300 0.079 0.000 0.927 3 R HN 0.371 nan 8.270 nan 0.000 0.329 4 T N 0.065 114.683 114.554 0.106 0.000 2.465 4 T HA -0.243 4.107 4.350 0.000 0.000 0.243 4 T C 0.424 175.293 174.700 0.283 0.000 1.254 4 T CA 0.710 62.894 62.100 0.139 0.000 3.944 4 T CB -0.646 68.272 68.868 0.082 0.000 0.544 4 T HN 0.807 nan 8.240 nan 0.000 0.197 5 W N 1.886 123.178 121.300 -0.013 0.000 4.482 5 W HA 0.115 4.775 4.660 0.000 0.000 0.479 5 W C -0.643 175.867 176.519 -0.015 0.000 3.471 5 W CA -0.511 56.826 57.345 -0.014 0.000 1.138 5 W CB 0.374 29.828 29.460 -0.011 0.000 2.116 5 W HN 0.375 nan 8.180 nan 0.000 0.349 6 Q N 1.529 121.136 119.800 -0.322 0.000 2.417 6 Q HA -0.157 4.183 4.340 0.000 0.000 0.362 6 Q C -2.503 172.952 176.000 -0.908 0.000 1.384 6 Q CA 0.742 56.246 55.803 -0.498 0.000 1.017 6 Q CB -2.615 25.998 28.738 -0.208 0.000 1.157 6 Q HN 0.191 nan 8.270 nan 0.000 0.313 7 P HA 0.047 nan 4.420 nan 0.000 0.267 7 P C -0.379 176.567 177.300 -0.591 0.000 1.209 7 P CA 0.215 62.467 63.100 -1.413 0.000 0.763 7 P CB 0.493 31.535 31.700 -1.097 0.000 0.816 8 N N 2.984 121.453 118.700 -0.385 0.000 2.485 8 N HA 0.107 4.847 4.740 0.000 0.000 0.243 8 N C 1.418 176.848 175.510 -0.134 0.000 0.987 8 N CA -0.670 52.253 53.050 -0.211 0.000 0.940 8 N CB 0.542 38.939 38.487 -0.149 0.000 1.122 8 N HN 0.189 nan 8.380 nan 0.000 0.509 9 R N 1.950 122.384 120.500 -0.110 0.000 2.143 9 R HA -0.245 4.095 4.340 0.000 0.000 0.239 9 R C 1.610 177.883 176.300 -0.044 0.000 1.126 9 R CA 1.828 57.892 56.100 -0.060 0.000 0.927 9 R CB -0.169 30.104 30.300 -0.046 0.000 0.860 9 R HN 0.625 nan 8.270 nan 0.000 0.433 10 R N 0.679 121.151 120.500 -0.047 0.000 2.401 10 R HA -0.220 4.120 4.340 0.000 0.000 0.198 10 R C 2.144 178.421 176.300 -0.037 0.000 0.980 10 R CA 1.718 57.797 56.100 -0.035 0.000 0.839 10 R CB -0.677 29.601 30.300 -0.038 0.000 0.717 10 R HN 0.045 nan 8.270 nan 0.000 0.464 11 K N 1.050 121.422 120.400 -0.048 0.000 2.008 11 K HA -0.335 3.985 4.320 0.000 0.000 0.231 11 K C 2.059 178.629 176.600 -0.050 0.000 1.031 11 K CA 2.664 58.921 56.287 -0.050 0.000 0.995 11 K CB -0.663 31.800 32.500 -0.062 0.000 0.747 11 K HN 0.276 nan 8.250 nan 0.000 0.447 12 R N -0.285 120.185 120.500 -0.051 0.000 2.097 12 R HA -0.169 4.171 4.340 0.000 0.000 0.236 12 R C 2.212 178.510 176.300 -0.003 0.000 1.135 12 R CA 2.206 58.290 56.100 -0.027 0.000 0.934 12 R CB -0.890 29.426 30.300 0.027 0.000 0.846 12 R HN 0.386 nan 8.270 nan 0.000 0.431 13 A N 1.217 124.040 122.820 0.004 0.000 1.873 13 A HA -0.245 4.075 4.320 0.000 0.000 0.218 13 A C 1.894 179.489 177.584 0.018 0.000 1.193 13 A CA 1.999 54.045 52.037 0.016 0.000 0.629 13 A CB -0.621 18.386 19.000 0.013 0.000 0.826 13 A HN 0.470 nan 8.150 nan 0.000 0.447 14 K N -0.884 119.519 120.400 0.005 0.000 1.980 14 K HA -0.218 4.102 4.320 0.000 0.000 0.231 14 K C 2.140 178.748 176.600 0.013 0.000 1.018 14 K CA 2.365 58.656 56.287 0.007 0.000 1.063 14 K CB -1.280 31.215 32.500 -0.009 0.000 0.731 14 K HN 0.653 nan 8.250 nan 0.000 0.456 15 T N 0.122 114.662 114.554 -0.023 0.000 2.635 15 T HA -0.252 4.098 4.350 0.000 0.000 0.265 15 T C 0.897 175.636 174.700 0.065 0.000 1.058 15 T CA 1.624 63.697 62.100 -0.044 0.000 1.162 15 T CB -0.821 67.935 68.868 -0.186 0.000 0.859 15 T HN 0.369 nan 8.240 nan 0.000 0.449 16 H N 1.089 120.149 119.070 -0.016 0.000 2.476 16 H HA 0.608 5.164 4.556 0.000 0.000 0.328 16 H C 0.533 175.811 175.328 -0.083 0.000 1.073 16 H CA -0.547 55.476 56.048 -0.042 0.000 1.229 16 H CB 1.453 31.189 29.762 -0.042 0.000 1.432 16 H HN 0.612 nan 8.280 nan 0.000 0.477 17 G N 1.416 110.219 108.800 0.005 0.000 2.338 17 G HA2 0.065 4.025 3.960 0.000 0.000 0.295 17 G HA3 0.065 4.025 3.960 0.000 0.000 0.295 17 G C -0.364 174.477 174.900 -0.098 0.000 1.461 17 G CA -0.912 44.093 45.100 -0.157 0.000 0.817 17 G HN 0.471 nan 8.290 nan 0.000 0.556 18 F N 0.434 120.400 119.950 0.026 0.000 2.094 18 F HA -0.211 4.316 4.527 0.000 0.000 0.300 18 F C 3.027 178.838 175.800 0.017 0.000 1.217 18 F CA 2.093 60.103 58.000 0.017 0.000 1.229 18 F CB -0.501 38.510 39.000 0.019 0.000 0.934 18 F HN 0.442 nan 8.300 nan 0.000 0.542 19 R N 0.544 121.213 120.500 0.282 0.000 2.191 19 R HA -0.291 4.049 4.340 0.000 0.000 0.248 19 R C 2.233 178.596 176.300 0.105 0.000 1.127 19 R CA 1.802 57.991 56.100 0.147 0.000 0.943 19 R CB -1.513 28.856 30.300 0.116 0.000 0.891 19 R HN 0.484 nan 8.270 nan 0.000 0.439 20 A N 0.477 123.354 122.820 0.095 0.000 1.891 20 A HA -0.360 3.960 4.320 0.000 0.000 0.221 20 A C 2.169 179.785 177.584 0.053 0.000 1.394 20 A CA 2.589 54.668 52.037 0.071 0.000 0.730 20 A CB -0.921 18.126 19.000 0.079 0.000 0.845 20 A HN 0.396 nan 8.150 nan 0.000 0.471 21 R N -2.054 118.464 120.500 0.030 0.000 2.120 21 R HA -0.118 4.222 4.340 0.000 0.000 0.234 21 R C 2.216 178.536 176.300 0.032 0.000 1.123 21 R CA 1.567 57.674 56.100 0.012 0.000 0.975 21 R CB -0.359 29.925 30.300 -0.026 0.000 0.866 21 R HN 0.645 nan 8.270 nan 0.000 0.446 22 M N 0.711 120.345 119.600 0.057 0.000 2.255 22 M HA -0.273 4.207 4.480 0.000 0.000 0.260 22 M C 1.823 178.146 176.300 0.039 0.000 1.069 22 M CA 1.900 57.233 55.300 0.056 0.000 1.089 22 M CB -0.296 32.347 32.600 0.072 0.000 1.269 22 M HN -0.039 nan 8.290 nan 0.000 0.434 23 R N -0.860 119.665 120.500 0.041 0.000 2.196 23 R HA -0.201 4.139 4.340 0.000 0.000 0.244 23 R C 1.005 177.321 176.300 0.025 0.000 1.121 23 R CA 1.957 58.076 56.100 0.033 0.000 0.930 23 R CB -1.473 28.848 30.300 0.035 0.000 0.890 23 R HN 0.553 nan 8.270 nan 0.000 0.435 24 T N 0.707 115.276 114.554 0.024 0.000 2.918 24 T HA 0.078 4.428 4.350 0.000 0.000 0.302 24 T C -1.533 173.176 174.700 0.015 0.000 1.045 24 T CA -1.860 60.251 62.100 0.018 0.000 1.114 24 T CB 1.170 70.049 68.868 0.017 0.000 0.965 24 T HN 0.033 nan 8.240 nan 0.000 0.540 25 P HA -0.050 nan 4.420 nan 0.000 0.213 25 P C 1.605 178.909 177.300 0.007 0.000 1.170 25 P CA 1.832 64.938 63.100 0.010 0.000 0.898 25 P CB -0.522 31.183 31.700 0.008 0.000 0.787 26 G N -0.096 108.707 108.800 0.004 0.000 2.469 26 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 26 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 26 G C 1.883 176.780 174.900 -0.005 0.000 1.150 26 G CA 1.278 46.377 45.100 -0.001 0.000 0.763 26 G HN 0.421 nan 8.290 nan 0.000 0.561 27 G N 0.512 109.310 108.800 -0.003 0.000 2.639 27 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 27 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 27 G C 1.771 176.669 174.900 -0.004 0.000 1.267 27 G CA 1.134 46.228 45.100 -0.010 0.000 0.801 27 G HN 0.437 nan 8.290 nan 0.000 0.592 28 R N 0.338 120.843 120.500 0.009 0.000 2.191 28 R HA -0.239 4.101 4.340 0.000 0.000 0.248 28 R C 2.713 179.019 176.300 0.011 0.000 1.127 28 R CA 2.307 58.417 56.100 0.016 0.000 0.943 28 R CB -0.351 29.960 30.300 0.018 0.000 0.891 28 R HN 0.339 nan 8.270 nan 0.000 0.439 29 K N -0.394 120.010 120.400 0.005 0.000 2.001 29 K HA -0.209 4.111 4.320 0.000 0.000 0.223 29 K C 1.982 178.581 176.600 -0.001 0.000 1.055 29 K CA 2.241 58.529 56.287 0.003 0.000 0.965 29 K CB -0.551 31.949 32.500 -0.000 0.000 0.730 29 K HN 0.013 nan 8.250 nan 0.000 0.449 30 V N 1.997 121.905 119.914 -0.011 0.000 2.453 30 V HA -0.273 3.847 4.120 0.000 0.000 0.252 30 V C 2.160 178.244 176.094 -0.016 0.000 1.068 30 V CA 1.681 63.969 62.300 -0.020 0.000 1.070 30 V CB -0.771 31.029 31.823 -0.038 0.000 0.664 30 V HN 0.282 nan 8.190 nan 0.000 0.461 31 L N -0.361 120.857 121.223 -0.008 0.000 1.951 31 L HA -0.275 4.065 4.340 0.000 0.000 0.222 31 L C 2.610 179.492 176.870 0.021 0.000 1.078 31 L CA 2.175 57.020 54.840 0.009 0.000 0.778 31 L CB -1.021 41.056 42.059 0.030 0.000 0.893 31 L HN 0.244 nan 8.230 nan 0.000 0.436 32 K N -0.143 120.270 120.400 0.023 0.000 2.001 32 K HA -0.293 4.027 4.320 0.000 0.000 0.223 32 K C 2.198 178.813 176.600 0.024 0.000 1.055 32 K CA 2.077 58.379 56.287 0.026 0.000 0.965 32 K CB -0.498 32.014 32.500 0.020 0.000 0.730 32 K HN 0.249 nan 8.250 nan 0.000 0.449 33 R N 1.382 121.890 120.500 0.014 0.000 2.162 33 R HA -0.247 4.093 4.340 0.000 0.000 0.245 33 R C 2.228 178.539 176.300 0.019 0.000 1.129 33 R CA 1.770 57.877 56.100 0.012 0.000 0.940 33 R CB -0.285 30.015 30.300 0.001 0.000 0.875 33 R HN 0.166 nan 8.270 nan 0.000 0.437 34 R N 0.317 120.824 120.500 0.011 0.000 2.187 34 R HA -0.134 4.206 4.340 0.000 0.000 0.215 34 R C 2.418 178.757 176.300 0.064 0.000 1.106 34 R CA 2.083 58.194 56.100 0.019 0.000 0.869 34 R CB -0.741 29.551 30.300 -0.013 0.000 0.789 34 R HN 0.372 nan 8.270 nan 0.000 0.447 35 R N 0.291 120.834 120.500 0.071 0.000 2.259 35 R HA -0.273 4.067 4.340 0.000 0.000 0.247 35 R C 2.326 178.683 176.300 0.094 0.000 1.114 35 R CA 2.671 58.830 56.100 0.098 0.000 0.926 35 R CB -0.583 29.765 30.300 0.080 0.000 0.937 35 R HN 0.326 nan 8.270 nan 0.000 0.434 36 Q N -0.396 119.444 119.800 0.066 0.000 2.339 36 Q HA 0.103 4.443 4.340 0.000 0.000 0.205 36 Q C 1.725 177.758 176.000 0.054 0.000 0.925 36 Q CA 0.974 56.810 55.803 0.056 0.000 0.898 36 Q CB 0.311 29.072 28.738 0.039 0.000 1.013 36 Q HN 0.264 nan 8.270 nan 0.000 0.504 37 K N -0.834 119.598 120.400 0.053 0.000 2.026 37 K HA -0.038 4.282 4.320 0.000 0.000 0.208 37 K C 1.582 178.224 176.600 0.069 0.000 1.048 37 K CA 1.400 57.716 56.287 0.048 0.000 0.929 37 K CB -0.145 32.377 32.500 0.037 0.000 0.713 37 K HN 0.290 nan 8.250 nan 0.000 0.439 38 G N -0.662 108.202 108.800 0.107 0.000 2.944 38 G HA2 0.146 4.106 3.960 0.000 0.000 0.220 38 G HA3 0.146 4.106 3.960 0.000 0.000 0.220 38 G C 0.096 175.130 174.900 0.223 0.000 1.100 38 G CA -0.243 44.955 45.100 0.165 0.000 0.780 38 G HN 0.104 nan 8.290 nan 0.000 0.539 39 R N -3.382 117.234 120.500 0.194 0.000 4.170 39 R HA -0.184 4.156 4.340 0.000 0.000 0.135 39 R C 0.437 176.892 176.300 0.259 0.000 0.241 39 R CA 0.203 56.376 56.100 0.121 0.000 0.630 39 R CB -1.201 29.067 30.300 -0.055 0.000 1.059 39 R HN 0.415 nan 8.270 nan 0.000 0.529 40 W N -1.033 120.272 121.300 0.008 0.000 2.094 40 W HA -0.382 4.278 4.660 0.000 0.000 0.280 40 W C 1.715 178.244 176.519 0.017 0.000 1.875 40 W CA 2.387 59.737 57.345 0.009 0.000 2.084 40 W CB -1.552 27.910 29.460 0.002 0.000 0.950 40 W HN 0.940 nan 8.180 nan 0.000 0.443 41 R N -2.580 118.133 120.500 0.355 0.000 4.607 41 R HA 0.582 4.922 4.340 0.000 0.000 0.088 41 R C -1.053 175.356 176.300 0.181 0.000 0.484 41 R CA -0.406 55.827 56.100 0.221 0.000 0.725 41 R CB 0.913 31.343 30.300 0.216 0.000 0.692 41 R HN 0.576 nan 8.270 nan 0.000 0.356 42 L N 0.983 122.286 121.223 0.133 0.000 5.170 42 L HA 0.043 4.383 4.340 0.000 0.000 0.247 42 L C -0.145 176.691 176.870 -0.057 0.000 1.124 42 L CA -0.173 54.679 54.840 0.021 0.000 1.026 42 L CB 1.907 43.976 42.059 0.017 0.000 1.752 42 L HN 0.726 nan 8.230 nan 0.000 0.456 43 T N 1.717 116.222 114.554 -0.082 0.000 2.822 43 T HA -0.071 4.279 4.350 0.000 0.000 0.270 43 T C -1.102 173.499 174.700 -0.164 0.000 1.064 43 T CA 1.826 63.875 62.100 -0.085 0.000 1.131 43 T CB -0.414 68.411 68.868 -0.071 0.000 0.858 43 T HN 0.538 nan 8.240 nan 0.000 0.483 44 P HA -0.026 nan 4.420 nan 0.000 0.221 44 P C 1.058 177.901 177.300 -0.762 0.000 1.145 44 P CA 1.091 63.914 63.100 -0.461 0.000 0.795 44 P CB 0.011 31.390 31.700 -0.536 0.000 0.775 45 A N -0.438 122.013 122.820 -0.615 0.000 1.956 45 A HA 0.056 4.376 4.320 0.000 0.000 0.212 45 A C 2.338 179.877 177.584 -0.074 0.000 1.188 45 A CA 0.417 52.261 52.037 -0.322 0.000 0.675 45 A CB -1.309 17.735 19.000 0.073 0.000 0.845 45 A HN -0.035 nan 8.150 nan 0.000 0.455 46 V N 0.970 120.850 119.914 -0.056 0.000 2.313 46 V HA -0.335 3.785 4.120 0.000 0.000 0.261 46 V C 1.704 177.810 176.094 0.020 0.000 1.096 46 V CA 2.260 64.565 62.300 0.008 0.000 1.090 46 V CB -0.931 30.897 31.823 0.008 0.000 0.683 46 V HN 0.759 nan 8.190 nan 0.000 0.452 47 R N 0.025 120.520 120.500 -0.008 0.000 2.500 47 R HA -0.177 4.163 4.340 0.000 0.000 0.280 47 R C 0.494 176.819 176.300 0.042 0.000 0.977 47 R CA 1.462 57.572 56.100 0.018 0.000 1.078 47 R CB 0.196 30.498 30.300 0.004 0.000 0.869 47 R HN 0.487 nan 8.270 nan 0.000 0.430 48 K N 0.973 121.398 120.400 0.042 0.000 1.884 48 K HA 0.454 4.774 4.320 0.000 0.000 0.250 48 K C -0.608 176.016 176.600 0.040 0.000 1.009 48 K CA -0.298 56.015 56.287 0.044 0.000 0.925 48 K CB 0.564 33.088 32.500 0.039 0.000 1.839 48 K HN 0.703 nan 8.250 nan 0.000 0.735 49 R N 0.000 120.520 120.500 0.033 0.000 2.786 49 R HA 0.000 4.340 4.340 0.000 0.000 0.208 49 R CA 0.000 56.117 56.100 0.028 0.000 0.921 49 R CB 0.000 30.314 30.300 0.023 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535