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 1qvf_1_1 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 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 K N 1.419 121.816 120.400 -0.005 0.000 2.367 2 K HA 0.290 4.610 4.320 -0.000 0.000 0.263 2 K C 0.115 176.712 176.600 -0.005 0.000 1.000 2 K CA -0.640 55.643 56.287 -0.006 0.000 0.891 2 K CB 1.961 34.458 32.500 -0.004 0.000 1.117 2 K HN 0.803 nan 8.250 nan 0.000 0.443 3 K N 0.310 120.707 120.400 -0.006 0.000 2.118 3 K HA 0.360 4.680 4.320 -0.000 0.000 0.264 3 K C 0.146 176.744 176.600 -0.004 0.000 1.000 3 K CA -0.481 55.804 56.287 -0.004 0.000 0.929 3 K CB 1.045 33.542 32.500 -0.006 0.000 1.021 3 K HN 0.457 nan 8.250 nan 0.000 0.463 4 S N 0.913 116.612 115.700 -0.002 0.000 2.707 4 S HA 0.138 4.608 4.470 -0.000 0.000 0.276 4 S C 0.968 175.567 174.600 -0.001 0.000 1.179 4 S CA -0.792 57.407 58.200 -0.001 0.000 0.992 4 S CB 1.593 64.793 63.200 -0.000 0.000 1.030 4 S HN 0.843 nan 8.310 nan 0.000 0.554 5 K N 0.211 120.610 120.400 -0.001 0.000 2.057 5 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 5 K C 2.167 178.767 176.600 0.000 0.000 1.049 5 K CA 1.328 57.615 56.287 -0.001 0.000 0.931 5 K CB -0.835 31.665 32.500 -0.001 0.000 0.714 5 K HN 0.736 nan 8.250 nan 0.000 0.440 6 A N 0.407 123.227 122.820 0.001 0.000 1.873 6 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 6 A C 2.201 179.787 177.584 0.003 0.000 1.186 6 A CA 2.108 54.147 52.037 0.002 0.000 0.616 6 A CB -1.030 17.972 19.000 0.003 0.000 0.823 6 A HN 0.391 nan 8.150 nan 0.000 0.442 7 T N -0.390 114.166 114.554 0.002 0.000 2.720 7 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 7 T C 1.994 176.695 174.700 0.002 0.000 1.037 7 T CA 1.860 63.961 62.100 0.003 0.000 1.144 7 T CB -0.204 68.665 68.868 0.002 0.000 0.864 7 T HN 0.609 nan 8.240 nan 0.000 0.444 8 K N 0.942 121.341 120.400 -0.000 0.000 2.063 8 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 8 K C 2.234 178.834 176.600 0.001 0.000 1.048 8 K CA 1.394 57.680 56.287 -0.002 0.000 0.928 8 K CB -0.025 32.473 32.500 -0.004 0.000 0.713 8 K HN 0.228 nan 8.250 nan 0.000 0.442 9 K N 0.088 120.490 120.400 0.002 0.000 2.032 9 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 9 K C 2.325 178.929 176.600 0.006 0.000 1.048 9 K CA 1.680 57.969 56.287 0.004 0.000 0.927 9 K CB -0.128 32.374 32.500 0.004 0.000 0.712 9 K HN 0.142 nan 8.250 nan 0.000 0.441 10 R N 0.766 121.270 120.500 0.007 0.000 2.073 10 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 10 R C 2.405 178.711 176.300 0.010 0.000 1.134 10 R CA 1.235 57.340 56.100 0.009 0.000 0.952 10 R CB -0.394 29.911 30.300 0.009 0.000 0.850 10 R HN 0.164 nan 8.270 nan 0.000 0.433 11 L N 0.047 121.275 121.223 0.008 0.000 2.046 11 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 11 L C 2.692 179.567 176.870 0.009 0.000 1.077 11 L CA 1.266 56.111 54.840 0.008 0.000 0.747 11 L CB -0.686 41.375 42.059 0.003 0.000 0.896 11 L HN 0.284 nan 8.230 nan 0.000 0.432 12 A N 0.220 123.043 122.820 0.006 0.000 1.883 12 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 12 A C 2.416 180.008 177.584 0.012 0.000 1.186 12 A CA 2.150 54.191 52.037 0.007 0.000 0.624 12 A CB -0.502 18.501 19.000 0.005 0.000 0.822 12 A HN 0.343 nan 8.150 nan 0.000 0.444 13 K N -0.379 120.029 120.400 0.013 0.000 2.032 13 K HA -0.095 4.225 4.320 -0.000 0.000 0.209 13 K C 1.924 178.536 176.600 0.020 0.000 1.048 13 K CA 1.516 57.813 56.287 0.016 0.000 0.927 13 K CB -0.341 32.168 32.500 0.015 0.000 0.712 13 K HN 0.474 nan 8.250 nan 0.000 0.441 14 L N 0.825 122.060 121.223 0.020 0.000 2.079 14 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 14 L C 2.242 179.130 176.870 0.029 0.000 1.081 14 L CA 1.626 56.481 54.840 0.025 0.000 0.752 14 L CB -0.464 41.611 42.059 0.026 0.000 0.896 14 L HN 0.371 nan 8.230 nan 0.000 0.433 15 D N -0.194 120.221 120.400 0.025 0.000 2.144 15 D HA -0.220 4.420 4.640 -0.000 0.000 0.200 15 D C 1.937 178.255 176.300 0.029 0.000 0.978 15 D CA 1.307 55.324 54.000 0.028 0.000 0.833 15 D CB -0.033 40.778 40.800 0.018 0.000 0.961 15 D HN 0.224 nan 8.370 nan 0.000 0.470 16 N N -0.580 118.135 118.700 0.025 0.000 2.142 16 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 16 N C 1.631 177.158 175.510 0.028 0.000 1.023 16 N CA 0.646 53.711 53.050 0.026 0.000 0.852 16 N CB 0.008 38.509 38.487 0.024 0.000 0.998 16 N HN 0.282 nan 8.380 nan 0.000 0.424 17 Q N 0.108 119.924 119.800 0.027 0.000 2.439 17 Q HA -0.053 4.287 4.340 -0.000 0.000 0.211 17 Q C 0.724 176.740 176.000 0.026 0.000 0.978 17 Q CA 0.575 56.393 55.803 0.026 0.000 0.897 17 Q CB -0.246 28.508 28.738 0.026 0.000 0.956 17 Q HN 0.447 nan 8.270 nan 0.000 0.483 18 N N 0.893 119.613 118.700 0.032 0.000 2.362 18 N HA -0.017 4.723 4.740 -0.000 0.000 0.204 18 N C -0.156 175.375 175.510 0.035 0.000 1.166 18 N CA -0.361 52.712 53.050 0.038 0.000 0.831 18 N CB 0.452 38.971 38.487 0.053 0.000 1.008 18 N HN 0.116 nan 8.380 nan 0.000 0.472 19 S N -0.438 115.278 115.700 0.026 0.000 2.707 19 S HA 0.319 4.789 4.470 -0.000 0.000 0.276 19 S C 0.114 174.719 174.600 0.007 0.000 1.179 19 S CA -0.822 57.392 58.200 0.024 0.000 0.992 19 S CB 2.095 65.312 63.200 0.029 0.000 1.030 19 S HN 0.223 nan 8.310 nan 0.000 0.554 20 R N -0.032 120.470 120.500 0.003 0.000 2.549 20 R HA 0.531 4.871 4.340 -0.000 0.000 0.267 20 R C -1.015 175.263 176.300 -0.037 0.000 1.045 20 R CA -0.749 55.338 56.100 -0.021 0.000 1.115 20 R CB 0.740 31.029 30.300 -0.018 0.000 1.121 20 R HN 0.605 nan 8.270 nan 0.000 0.543 21 V N 5.599 125.470 119.914 -0.073 0.000 2.450 21 V HA 0.100 4.220 4.120 -0.000 0.000 0.281 21 V C -1.674 174.346 176.094 -0.124 0.000 1.019 21 V CA -1.013 61.219 62.300 -0.114 0.000 1.062 21 V CB 0.304 32.040 31.823 -0.145 0.000 0.979 21 V HN 0.834 nan 8.190 nan 0.000 0.477 22 P HA 0.008 nan 4.420 nan 0.000 0.266 22 P C 0.737 177.929 177.300 -0.180 0.000 1.193 22 P CA 0.257 63.304 63.100 -0.088 0.000 0.770 22 P CB 0.831 32.561 31.700 0.049 0.000 0.836 23 A N 4.917 127.733 122.820 -0.006 0.000 1.892 23 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 23 A C 2.052 179.637 177.584 0.002 0.000 1.188 23 A CA 1.907 53.949 52.037 0.007 0.000 0.631 23 A CB -1.823 17.222 19.000 0.075 0.000 0.822 23 A HN 0.858 nan 8.150 nan 0.000 0.447 24 W N 0.188 121.488 121.300 -0.000 0.000 2.341 24 W HA -0.114 4.546 4.660 -0.000 0.000 0.283 24 W C 1.213 177.733 176.519 0.001 0.000 1.215 24 W CA 1.479 58.824 57.345 0.001 0.000 1.211 24 W CB -1.272 28.189 29.460 0.001 0.000 1.131 24 W HN 0.141 nan 8.180 nan 0.000 0.552 25 V N 2.084 121.435 119.914 -0.937 0.000 2.809 25 V HA -0.291 3.829 4.120 -0.000 0.000 0.256 25 V C 2.705 178.587 176.094 -0.353 0.000 1.080 25 V CA 1.696 63.472 62.300 -0.873 0.000 1.102 25 V CB -0.632 30.632 31.823 -0.932 0.000 0.705 25 V HN 0.065 nan 8.190 nan 0.000 0.475 26 M N -0.572 118.890 119.600 -0.230 0.000 2.123 26 M HA -0.050 4.430 4.480 -0.000 0.000 0.263 26 M C 2.204 178.466 176.300 -0.062 0.000 1.069 26 M CA 1.805 57.033 55.300 -0.119 0.000 1.133 26 M CB -1.018 31.534 32.600 -0.080 0.000 1.356 26 M HN 0.275 nan 8.290 nan 0.000 0.415 27 L N -0.183 121.027 121.223 -0.021 0.000 2.056 27 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 27 L C 2.549 179.436 176.870 0.030 0.000 1.078 27 L CA 1.177 56.031 54.840 0.023 0.000 0.749 27 L CB -0.728 41.371 42.059 0.067 0.000 0.901 27 L HN 0.325 nan 8.230 nan 0.000 0.433 28 K N 0.109 120.532 120.400 0.038 0.000 2.283 28 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 28 K C 1.626 178.229 176.600 0.005 0.000 1.048 28 K CA 1.615 57.936 56.287 0.057 0.000 0.948 28 K CB 0.106 32.677 32.500 0.118 0.000 0.742 28 K HN 0.407 nan 8.250 nan 0.000 0.458 29 T N -2.670 111.861 114.554 -0.037 0.000 3.044 29 T HA 0.098 4.448 4.350 -0.000 0.000 0.260 29 T C -0.097 174.588 174.700 -0.024 0.000 1.019 29 T CA -0.137 61.940 62.100 -0.037 0.000 0.921 29 T CB 0.143 68.970 68.868 -0.069 0.000 1.053 29 T HN 0.150 nan 8.240 nan 0.000 0.533 30 D N 2.054 122.444 120.400 -0.016 0.000 2.811 30 D HA -0.154 4.486 4.640 -0.000 0.000 0.231 30 D C 0.173 176.464 176.300 -0.016 0.000 1.157 30 D CA 1.647 55.641 54.000 -0.010 0.000 0.716 30 D CB -1.336 39.463 40.800 -0.002 0.000 1.077 30 D HN 0.852 nan 8.370 nan 0.000 0.428 36 N N 2.215 120.697 118.700 -0.365 0.000 2.501 36 N HA 0.146 4.886 4.740 -0.000 0.000 0.245 36 N C -0.072 175.269 175.510 -0.282 0.000 0.974 36 N CA -0.150 52.739 53.050 -0.268 0.000 0.941 36 N CB 0.678 39.092 38.487 -0.122 0.000 1.122 36 N HN 0.603 nan 8.380 nan 0.000 0.507 37 H N 1.525 120.587 119.070 -0.012 0.000 2.555 37 H HA 0.134 4.690 4.556 -0.000 0.000 0.269 37 H C 0.444 175.770 175.328 -0.003 0.000 0.988 37 H CA 0.793 56.836 56.048 -0.009 0.000 1.178 37 H CB 0.645 30.401 29.762 -0.011 0.000 1.373 37 H HN 0.396 nan 8.280 nan 0.000 0.588 38 K N 1.042 121.481 120.400 0.066 0.000 2.498 38 K HA 0.154 4.474 4.320 -0.000 0.000 0.207 38 K C -0.091 176.528 176.600 0.032 0.000 1.033 38 K CA -0.214 56.104 56.287 0.050 0.000 1.138 38 K CB 0.634 33.161 32.500 0.045 0.000 0.860 38 K HN 0.189 nan 8.250 nan 0.000 0.490 39 R N 1.903 122.415 120.500 0.020 0.000 2.522 39 R HA 0.077 4.417 4.340 -0.000 0.000 0.284 39 R C 0.153 176.478 176.300 0.041 0.000 1.032 39 R CA 0.396 56.510 56.100 0.024 0.000 1.049 39 R CB 0.394 30.697 30.300 0.006 0.000 0.956 39 R HN 0.061 nan 8.270 nan 0.000 0.422 40 R N 2.554 123.089 120.500 0.059 0.000 2.473 40 R HA 0.124 4.464 4.340 -0.000 0.000 0.303 40 R C -1.295 175.069 176.300 0.107 0.000 1.002 40 R CA -0.785 55.357 56.100 0.069 0.000 0.884 40 R CB 0.809 31.142 30.300 0.055 0.000 1.173 40 R HN 0.612 nan 8.270 nan 0.000 0.464 41 H N 4.502 123.559 119.070 -0.022 0.000 2.582 41 H HA 0.067 4.623 4.556 -0.000 0.000 0.345 41 H C 0.998 176.294 175.328 -0.054 0.000 1.104 41 H CA -0.124 55.881 56.048 -0.071 0.000 1.390 41 H CB 0.640 30.280 29.762 -0.203 0.000 1.461 41 H HN 0.727 nan 8.280 nan 0.000 0.551 42 W N 4.456 125.443 121.300 -0.523 0.000 2.374 42 W HA -0.119 4.541 4.660 -0.000 0.000 0.288 42 W C 1.241 177.612 176.519 -0.246 0.000 1.218 42 W CA 0.795 57.941 57.345 -0.332 0.000 1.245 42 W CB -0.358 28.911 29.460 -0.318 0.000 1.126 42 W HN 0.560 nan 8.180 nan 0.000 0.545 43 R N 0.275 120.093 120.500 -1.136 0.000 2.064 43 R HA 0.016 4.356 4.340 -0.000 0.000 0.221 43 R C 2.688 178.832 176.300 -0.259 0.000 1.136 43 R CA 0.573 56.216 56.100 -0.762 0.000 0.980 43 R CB -0.194 29.341 30.300 -1.275 0.000 0.876 43 R HN -0.219 nan 8.270 nan 0.000 0.437 44 R N 0.663 121.097 120.500 -0.111 0.000 2.148 44 R HA 0.079 4.419 4.340 -0.000 0.000 0.223 44 R C 0.206 176.488 176.300 -0.030 0.000 1.088 44 R CA 0.683 56.753 56.100 -0.050 0.000 0.985 44 R CB -0.426 29.853 30.300 -0.036 0.000 0.880 44 R HN 0.290 nan 8.270 nan 0.000 0.451 45 N N 0.514 119.202 118.700 -0.021 0.000 2.518 45 N HA 0.108 4.848 4.740 -0.000 0.000 0.284 45 N C -0.996 174.520 175.510 0.010 0.000 1.230 45 N CA -0.366 52.685 53.050 0.002 0.000 0.941 45 N CB 1.494 39.994 38.487 0.022 0.000 1.219 45 N HN -0.037 nan 8.380 nan 0.000 0.560 46 D N 0.144 120.555 120.400 0.018 0.000 2.787 46 D HA 0.210 4.850 4.640 -0.000 0.000 0.246 46 D C -0.535 175.781 176.300 0.027 0.000 1.150 46 D CA -0.252 53.763 54.000 0.025 0.000 0.864 46 D CB 1.942 42.754 40.800 0.019 0.000 1.481 46 D HN 0.529 nan 8.370 nan 0.000 0.509 47 T N 0.911 115.483 114.554 0.031 0.000 2.810 47 T HA 0.369 4.719 4.350 -0.000 0.000 0.277 47 T C 0.326 175.039 174.700 0.022 0.000 0.973 47 T CA -0.571 61.545 62.100 0.028 0.000 0.949 47 T CB 1.442 70.328 68.868 0.030 0.000 1.075 47 T HN 0.178 nan 8.240 nan 0.000 0.537 48 D N 0.124 120.535 120.400 0.019 0.000 2.478 48 D HA 0.532 5.172 4.640 -0.000 0.000 0.269 48 D C 0.235 176.543 176.300 0.014 0.000 1.232 48 D CA 0.049 54.058 54.000 0.015 0.000 1.059 48 D CB 0.264 41.071 40.800 0.013 0.000 1.104 48 D HN 0.881 nan 8.370 nan 0.000 0.566 49 E N 0.000 120.207 120.200 0.011 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 0.010 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