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 1m90_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 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 K N 1.349 121.747 120.400 -0.004 0.000 2.367 2 K HA 0.297 4.617 4.320 -0.000 0.000 0.263 2 K C 0.104 176.702 176.600 -0.003 0.000 1.000 2 K CA -0.642 55.643 56.287 -0.004 0.000 0.891 2 K CB 2.038 34.536 32.500 -0.004 0.000 1.117 2 K HN 0.796 nan 8.250 nan 0.000 0.443 3 K N 0.291 120.688 120.400 -0.005 0.000 2.098 3 K HA 0.349 4.669 4.320 -0.000 0.000 0.261 3 K C 0.204 176.802 176.600 -0.003 0.000 0.987 3 K CA -0.501 55.784 56.287 -0.003 0.000 0.916 3 K CB 1.075 33.572 32.500 -0.004 0.000 1.039 3 K HN 0.491 nan 8.250 nan 0.000 0.455 4 S N 0.819 116.519 115.700 -0.001 0.000 2.713 4 S HA 0.141 4.611 4.470 -0.000 0.000 0.277 4 S C 1.012 175.612 174.600 -0.001 0.000 1.168 4 S CA -0.708 57.492 58.200 -0.001 0.000 0.994 4 S CB 1.457 64.657 63.200 0.000 0.000 1.054 4 S HN 0.846 nan 8.310 nan 0.000 0.555 5 K N 0.046 120.445 120.400 -0.001 0.000 2.057 5 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 5 K C 2.205 178.805 176.600 0.001 0.000 1.049 5 K CA 1.277 57.563 56.287 -0.000 0.000 0.931 5 K CB -0.869 31.631 32.500 -0.000 0.000 0.714 5 K HN 0.715 nan 8.250 nan 0.000 0.440 6 A N 0.432 123.253 122.820 0.002 0.000 1.873 6 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 6 A C 2.206 179.792 177.584 0.003 0.000 1.186 6 A CA 2.107 54.146 52.037 0.003 0.000 0.616 6 A CB -1.068 17.934 19.000 0.003 0.000 0.823 6 A HN 0.398 nan 8.150 nan 0.000 0.442 7 T N -0.379 114.176 114.554 0.003 0.000 2.665 7 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 7 T C 2.002 176.703 174.700 0.002 0.000 1.035 7 T CA 1.944 64.046 62.100 0.003 0.000 1.151 7 T CB -0.215 68.655 68.868 0.002 0.000 0.862 7 T HN 0.608 nan 8.240 nan 0.000 0.438 8 K N 0.809 121.209 120.400 0.001 0.000 2.063 8 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 8 K C 2.222 178.823 176.600 0.001 0.000 1.048 8 K CA 1.344 57.630 56.287 -0.001 0.000 0.928 8 K CB -0.010 32.489 32.500 -0.003 0.000 0.713 8 K HN 0.240 nan 8.250 nan 0.000 0.442 9 K N 0.019 120.421 120.400 0.003 0.000 2.057 9 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 9 K C 2.269 178.873 176.600 0.006 0.000 1.049 9 K CA 1.484 57.773 56.287 0.004 0.000 0.931 9 K CB -0.073 32.429 32.500 0.005 0.000 0.714 9 K HN 0.142 nan 8.250 nan 0.000 0.440 10 R N 0.723 121.227 120.500 0.007 0.000 2.075 10 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 10 R C 2.367 178.673 176.300 0.010 0.000 1.126 10 R CA 1.028 57.133 56.100 0.009 0.000 0.963 10 R CB -0.337 29.969 30.300 0.009 0.000 0.858 10 R HN 0.149 nan 8.270 nan 0.000 0.435 11 L N 0.209 121.437 121.223 0.008 0.000 2.083 11 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 11 L C 2.678 179.553 176.870 0.008 0.000 1.083 11 L CA 1.123 55.968 54.840 0.008 0.000 0.752 11 L CB -0.636 41.425 42.059 0.003 0.000 0.899 11 L HN 0.266 nan 8.230 nan 0.000 0.433 12 A N 0.352 123.175 122.820 0.006 0.000 1.865 12 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 12 A C 2.401 179.992 177.584 0.011 0.000 1.191 12 A CA 2.180 54.221 52.037 0.007 0.000 0.623 12 A CB -0.528 18.475 19.000 0.005 0.000 0.826 12 A HN 0.325 nan 8.150 nan 0.000 0.444 13 K N -0.408 120.000 120.400 0.012 0.000 2.032 13 K HA -0.123 4.197 4.320 -0.000 0.000 0.209 13 K C 1.965 178.576 176.600 0.018 0.000 1.048 13 K CA 1.617 57.913 56.287 0.015 0.000 0.927 13 K CB -0.373 32.136 32.500 0.014 0.000 0.712 13 K HN 0.466 nan 8.250 nan 0.000 0.441 14 L N 0.839 122.073 121.223 0.019 0.000 2.079 14 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 14 L C 2.306 179.192 176.870 0.027 0.000 1.081 14 L CA 1.752 56.606 54.840 0.023 0.000 0.752 14 L CB -0.523 41.550 42.059 0.025 0.000 0.896 14 L HN 0.394 nan 8.230 nan 0.000 0.433 15 D N -0.201 120.213 120.400 0.024 0.000 2.144 15 D HA -0.230 4.410 4.640 -0.000 0.000 0.200 15 D C 1.927 178.243 176.300 0.027 0.000 0.978 15 D CA 1.408 55.424 54.000 0.027 0.000 0.833 15 D CB -0.055 40.756 40.800 0.018 0.000 0.961 15 D HN 0.241 nan 8.370 nan 0.000 0.470 16 N N -0.714 117.999 118.700 0.022 0.000 2.142 16 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 16 N C 1.637 177.161 175.510 0.022 0.000 1.023 16 N CA 0.541 53.604 53.050 0.022 0.000 0.852 16 N CB 0.029 38.528 38.487 0.021 0.000 0.998 16 N HN 0.279 nan 8.380 nan 0.000 0.424 17 Q N 0.103 119.916 119.800 0.022 0.000 2.437 17 Q HA -0.043 4.297 4.340 -0.000 0.000 0.210 17 Q C 0.753 176.765 176.000 0.020 0.000 0.972 17 Q CA 0.580 56.394 55.803 0.020 0.000 0.903 17 Q CB -0.207 28.543 28.738 0.021 0.000 0.967 17 Q HN 0.434 nan 8.270 nan 0.000 0.486 18 N N 0.939 119.655 118.700 0.027 0.000 2.421 18 N HA -0.022 4.718 4.740 -0.000 0.000 0.201 18 N C -0.151 175.376 175.510 0.028 0.000 1.198 18 N CA -0.353 52.716 53.050 0.033 0.000 0.838 18 N CB 0.429 38.945 38.487 0.049 0.000 1.011 18 N HN 0.136 nan 8.380 nan 0.000 0.463 19 S N -0.521 115.190 115.700 0.018 0.000 2.713 19 S HA 0.329 4.799 4.470 -0.000 0.000 0.277 19 S C 0.105 174.701 174.600 -0.005 0.000 1.168 19 S CA -0.829 57.379 58.200 0.013 0.000 0.994 19 S CB 2.067 65.277 63.200 0.017 0.000 1.054 19 S HN 0.206 nan 8.310 nan 0.000 0.555 20 R N -0.245 120.248 120.500 -0.012 0.000 2.573 20 R HA 0.549 4.889 4.340 -0.000 0.000 0.272 20 R C -1.069 175.194 176.300 -0.061 0.000 1.009 20 R CA -0.780 55.297 56.100 -0.037 0.000 1.059 20 R CB 0.869 31.150 30.300 -0.032 0.000 1.112 20 R HN 0.599 nan 8.270 nan 0.000 0.517 21 V N 5.631 125.487 119.914 -0.096 0.000 2.493 21 V HA 0.088 4.208 4.120 -0.000 0.000 0.292 21 V C -1.660 174.335 176.094 -0.166 0.000 1.016 21 V CA -0.940 61.273 62.300 -0.146 0.000 1.097 21 V CB 0.303 32.026 31.823 -0.166 0.000 0.947 21 V HN 0.828 nan 8.190 nan 0.000 0.479 22 P HA 0.021 nan 4.420 nan 0.000 0.266 22 P C 0.738 177.887 177.300 -0.252 0.000 1.193 22 P CA 0.222 63.204 63.100 -0.197 0.000 0.770 22 P CB 0.849 32.429 31.700 -0.201 0.000 0.836 23 A N 4.902 127.687 122.820 -0.059 0.000 1.917 23 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 23 A C 2.044 179.633 177.584 0.008 0.000 1.182 23 A CA 1.912 53.942 52.037 -0.011 0.000 0.633 23 A CB -1.732 17.306 19.000 0.063 0.000 0.819 23 A HN 0.853 nan 8.150 nan 0.000 0.448 24 W N -0.042 121.257 121.300 -0.001 0.000 2.374 24 W HA -0.076 4.584 4.660 -0.000 0.000 0.288 24 W C 1.264 177.783 176.519 0.000 0.000 1.218 24 W CA 1.347 58.693 57.345 0.000 0.000 1.245 24 W CB -1.307 28.154 29.460 0.001 0.000 1.126 24 W HN 0.129 nan 8.180 nan 0.000 0.545 25 V N 2.138 121.603 119.914 -0.748 0.000 2.759 25 V HA -0.303 3.817 4.120 -0.000 0.000 0.256 25 V C 2.688 178.621 176.094 -0.269 0.000 1.080 25 V CA 1.718 63.599 62.300 -0.698 0.000 1.101 25 V CB -0.671 30.632 31.823 -0.866 0.000 0.698 25 V HN 0.073 nan 8.190 nan 0.000 0.477 26 M N -0.646 118.846 119.600 -0.179 0.000 2.123 26 M HA -0.036 4.444 4.480 -0.000 0.000 0.263 26 M C 2.190 178.471 176.300 -0.031 0.000 1.069 26 M CA 1.769 57.016 55.300 -0.089 0.000 1.133 26 M CB -0.992 31.569 32.600 -0.065 0.000 1.356 26 M HN 0.281 nan 8.290 nan 0.000 0.415 27 L N -0.183 121.047 121.223 0.012 0.000 2.056 27 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 27 L C 2.532 179.436 176.870 0.057 0.000 1.078 27 L CA 1.187 56.055 54.840 0.047 0.000 0.749 27 L CB -0.758 41.352 42.059 0.085 0.000 0.901 27 L HN 0.312 nan 8.230 nan 0.000 0.433 28 K N 0.135 120.587 120.400 0.086 0.000 2.362 28 K HA -0.132 4.188 4.320 -0.000 0.000 0.200 28 K C 1.559 178.185 176.600 0.044 0.000 1.046 28 K CA 1.619 57.968 56.287 0.102 0.000 0.952 28 K CB 0.091 32.713 32.500 0.203 0.000 0.753 28 K HN 0.423 nan 8.250 nan 0.000 0.466 29 T N -2.818 111.738 114.554 0.003 0.000 3.044 29 T HA 0.102 4.452 4.350 -0.000 0.000 0.260 29 T C -0.149 174.548 174.700 -0.005 0.000 1.019 29 T CA -0.176 61.919 62.100 -0.008 0.000 0.921 29 T CB 0.152 68.998 68.868 -0.038 0.000 1.053 29 T HN 0.155 nan 8.240 nan 0.000 0.533 30 D N 2.088 122.489 120.400 0.002 0.000 2.811 30 D HA -0.157 4.483 4.640 -0.000 0.000 0.231 30 D C 0.180 176.476 176.300 -0.006 0.000 1.157 30 D CA 1.675 55.677 54.000 0.003 0.000 0.716 30 D CB -1.322 39.483 40.800 0.007 0.000 1.077 30 D HN 0.855 nan 8.370 nan 0.000 0.428 36 N N 2.323 120.807 118.700 -0.360 0.000 2.546 36 N HA 0.135 4.875 4.740 -0.000 0.000 0.238 36 N C -0.089 175.260 175.510 -0.268 0.000 0.984 36 N CA -0.149 52.740 53.050 -0.268 0.000 0.935 36 N CB 0.622 39.033 38.487 -0.127 0.000 1.122 36 N HN 0.615 nan 8.380 nan 0.000 0.510 37 H N 1.392 120.453 119.070 -0.015 0.000 2.563 37 H HA 0.100 4.656 4.556 0.000 0.000 0.272 37 H C 0.474 175.799 175.328 -0.006 0.000 1.005 37 H CA 0.849 56.890 56.048 -0.011 0.000 1.171 37 H CB 0.604 30.358 29.762 -0.012 0.000 1.351 37 H HN 0.372 nan 8.280 nan 0.000 0.602 38 K N 1.020 121.457 120.400 0.063 0.000 2.498 38 K HA 0.154 4.474 4.320 -0.000 0.000 0.207 38 K C -0.119 176.498 176.600 0.029 0.000 1.033 38 K CA -0.215 56.100 56.287 0.047 0.000 1.138 38 K CB 0.642 33.167 32.500 0.041 0.000 0.860 38 K HN 0.199 nan 8.250 nan 0.000 0.490 39 R N 1.926 122.436 120.500 0.018 0.000 2.449 39 R HA 0.085 4.425 4.340 -0.000 0.000 0.296 39 R C 0.132 176.455 176.300 0.039 0.000 1.047 39 R CA 0.337 56.450 56.100 0.021 0.000 1.018 39 R CB 0.401 30.703 30.300 0.003 0.000 0.962 39 R HN 0.050 nan 8.270 nan 0.000 0.428 40 R N 2.634 123.168 120.500 0.056 0.000 2.473 40 R HA 0.123 4.463 4.340 -0.000 0.000 0.303 40 R C -1.253 175.109 176.300 0.103 0.000 1.002 40 R CA -0.805 55.335 56.100 0.066 0.000 0.884 40 R CB 0.811 31.141 30.300 0.050 0.000 1.173 40 R HN 0.593 nan 8.270 nan 0.000 0.464 41 H N 4.711 123.766 119.070 -0.026 0.000 2.610 41 H HA 0.053 4.609 4.556 -0.000 0.000 0.336 41 H C 1.013 176.294 175.328 -0.078 0.000 1.087 41 H CA -0.140 55.862 56.048 -0.076 0.000 1.405 41 H CB 0.634 30.274 29.762 -0.204 0.000 1.460 41 H HN 0.727 nan 8.280 nan 0.000 0.538 42 W N 4.630 125.612 121.300 -0.530 0.000 2.350 42 W HA -0.143 4.517 4.660 -0.000 0.000 0.289 42 W C 1.219 177.583 176.519 -0.259 0.000 1.215 42 W CA 0.877 58.018 57.345 -0.340 0.000 1.236 42 W CB -0.374 28.894 29.460 -0.321 0.000 1.130 42 W HN 0.566 nan 8.180 nan 0.000 0.541 43 R N 0.290 120.000 120.500 -1.316 0.000 2.064 43 R HA 0.017 4.357 4.340 -0.000 0.000 0.221 43 R C 2.678 178.795 176.300 -0.306 0.000 1.136 43 R CA 0.547 56.115 56.100 -0.887 0.000 0.980 43 R CB -0.207 29.273 30.300 -1.366 0.000 0.876 43 R HN -0.216 nan 8.270 nan 0.000 0.437 44 R N 0.655 121.072 120.500 -0.138 0.000 2.148 44 R HA 0.082 4.422 4.340 -0.000 0.000 0.223 44 R C 0.195 176.469 176.300 -0.042 0.000 1.088 44 R CA 0.631 56.693 56.100 -0.065 0.000 0.985 44 R CB -0.410 29.863 30.300 -0.044 0.000 0.880 44 R HN 0.281 nan 8.270 nan 0.000 0.451 45 N N 0.463 119.141 118.700 -0.036 0.000 2.518 45 N HA 0.112 4.852 4.740 -0.000 0.000 0.284 45 N C -1.031 174.477 175.510 -0.002 0.000 1.230 45 N CA -0.370 52.675 53.050 -0.009 0.000 0.941 45 N CB 1.467 39.962 38.487 0.014 0.000 1.219 45 N HN -0.050 nan 8.380 nan 0.000 0.560 46 D N 0.090 120.496 120.400 0.010 0.000 2.787 46 D HA 0.206 4.846 4.640 -0.000 0.000 0.246 46 D C -0.574 175.740 176.300 0.022 0.000 1.150 46 D CA -0.254 53.758 54.000 0.019 0.000 0.864 46 D CB 1.867 42.675 40.800 0.014 0.000 1.481 46 D HN 0.528 nan 8.370 nan 0.000 0.509 47 T N 0.971 115.541 114.554 0.028 0.000 2.824 47 T HA 0.373 4.723 4.350 -0.000 0.000 0.277 47 T C 0.338 175.050 174.700 0.020 0.000 0.975 47 T CA -0.556 61.559 62.100 0.025 0.000 0.966 47 T CB 1.424 70.309 68.868 0.029 0.000 1.054 47 T HN 0.174 nan 8.240 nan 0.000 0.533 48 D N 0.185 120.595 120.400 0.017 0.000 2.433 48 D HA 0.527 5.167 4.640 -0.000 0.000 0.255 48 D C 0.282 176.589 176.300 0.013 0.000 1.226 48 D CA 0.082 54.090 54.000 0.014 0.000 1.015 48 D CB 0.205 41.012 40.800 0.012 0.000 1.091 48 D HN 0.881 nan 8.370 nan 0.000 0.527 49 E N 0.000 120.206 120.200 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 0.009 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