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 1k9m_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 1.550 121.948 120.400 -0.004 0.000 2.367 2 K HA 0.283 4.603 4.320 -0.000 0.000 0.263 2 K C 0.167 176.765 176.600 -0.003 0.000 1.000 2 K CA -0.650 55.635 56.287 -0.004 0.000 0.891 2 K CB 2.054 34.552 32.500 -0.003 0.000 1.117 2 K HN 0.814 nan 8.250 nan 0.000 0.443 3 K N 0.289 120.687 120.400 -0.005 0.000 2.118 3 K HA 0.369 4.689 4.320 -0.000 0.000 0.264 3 K C 0.135 176.734 176.600 -0.003 0.000 1.000 3 K CA -0.483 55.802 56.287 -0.003 0.000 0.929 3 K CB 1.006 33.503 32.500 -0.005 0.000 1.021 3 K HN 0.449 nan 8.250 nan 0.000 0.463 4 S N 0.780 116.479 115.700 -0.002 0.000 2.730 4 S HA 0.156 4.626 4.470 -0.000 0.000 0.284 4 S C 0.967 175.567 174.600 -0.001 0.000 1.153 4 S CA -0.834 57.366 58.200 -0.001 0.000 0.995 4 S CB 1.591 64.791 63.200 0.000 0.000 1.058 4 S HN 0.835 nan 8.310 nan 0.000 0.552 5 K N 0.264 120.663 120.400 -0.001 0.000 2.032 5 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 5 K C 2.210 178.810 176.600 0.000 0.000 1.048 5 K CA 1.418 57.705 56.287 -0.001 0.000 0.927 5 K CB -0.882 31.618 32.500 -0.000 0.000 0.712 5 K HN 0.726 nan 8.250 nan 0.000 0.441 6 A N 0.424 123.245 122.820 0.001 0.000 1.858 6 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 6 A C 2.235 179.821 177.584 0.003 0.000 1.190 6 A CA 2.253 54.292 52.037 0.002 0.000 0.617 6 A CB -1.155 17.847 19.000 0.003 0.000 0.827 6 A HN 0.421 nan 8.150 nan 0.000 0.443 7 T N -0.446 114.110 114.554 0.002 0.000 2.684 7 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 7 T C 1.997 176.698 174.700 0.002 0.000 1.036 7 T CA 1.900 64.001 62.100 0.003 0.000 1.148 7 T CB -0.217 68.652 68.868 0.002 0.000 0.863 7 T HN 0.610 nan 8.240 nan 0.000 0.436 8 K N 0.887 121.287 120.400 -0.000 0.000 2.063 8 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 8 K C 2.213 178.813 176.600 0.000 0.000 1.048 8 K CA 1.355 57.641 56.287 -0.002 0.000 0.928 8 K CB -0.012 32.486 32.500 -0.004 0.000 0.713 8 K HN 0.235 nan 8.250 nan 0.000 0.442 9 K N 0.028 120.429 120.400 0.002 0.000 2.057 9 K HA -0.128 4.191 4.320 -0.000 0.000 0.207 9 K C 2.298 178.901 176.600 0.006 0.000 1.049 9 K CA 1.474 57.764 56.287 0.004 0.000 0.931 9 K CB -0.077 32.426 32.500 0.004 0.000 0.714 9 K HN 0.137 nan 8.250 nan 0.000 0.440 10 R N 0.797 121.301 120.500 0.006 0.000 2.073 10 R HA -0.053 4.287 4.340 -0.000 0.000 0.234 10 R C 2.398 178.703 176.300 0.009 0.000 1.134 10 R CA 1.188 57.293 56.100 0.008 0.000 0.952 10 R CB -0.454 29.851 30.300 0.008 0.000 0.850 10 R HN 0.144 nan 8.270 nan 0.000 0.433 11 L N 0.298 121.525 121.223 0.007 0.000 2.079 11 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 11 L C 2.699 179.573 176.870 0.007 0.000 1.081 11 L CA 1.333 56.177 54.840 0.007 0.000 0.752 11 L CB -0.702 41.358 42.059 0.002 0.000 0.896 11 L HN 0.297 nan 8.230 nan 0.000 0.433 12 A N 0.117 122.940 122.820 0.005 0.000 1.883 12 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 12 A C 2.417 180.007 177.584 0.010 0.000 1.186 12 A CA 2.108 54.148 52.037 0.006 0.000 0.624 12 A CB -0.469 18.534 19.000 0.004 0.000 0.822 12 A HN 0.345 nan 8.150 nan 0.000 0.444 13 K N -0.369 120.038 120.400 0.012 0.000 2.002 13 K HA -0.087 4.233 4.320 -0.000 0.000 0.209 13 K C 1.931 178.541 176.600 0.018 0.000 1.048 13 K CA 1.499 57.795 56.287 0.015 0.000 0.930 13 K CB -0.361 32.148 32.500 0.014 0.000 0.714 13 K HN 0.455 nan 8.250 nan 0.000 0.438 14 L N 0.923 122.157 121.223 0.018 0.000 2.081 14 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 14 L C 2.252 179.137 176.870 0.026 0.000 1.080 14 L CA 1.709 56.562 54.840 0.023 0.000 0.754 14 L CB -0.482 41.590 42.059 0.023 0.000 0.893 14 L HN 0.388 nan 8.230 nan 0.000 0.433 15 D N -0.351 120.063 120.400 0.022 0.000 2.149 15 D HA -0.208 4.432 4.640 -0.000 0.000 0.201 15 D C 1.925 178.240 176.300 0.025 0.000 0.972 15 D CA 1.233 55.248 54.000 0.024 0.000 0.835 15 D CB -0.023 40.786 40.800 0.015 0.000 0.966 15 D HN 0.238 nan 8.370 nan 0.000 0.476 16 N N -0.655 118.058 118.700 0.022 0.000 2.171 16 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 16 N C 1.610 177.135 175.510 0.024 0.000 1.021 16 N CA 0.535 53.599 53.050 0.023 0.000 0.854 16 N CB 0.042 38.541 38.487 0.022 0.000 0.994 16 N HN 0.264 nan 8.380 nan 0.000 0.426 17 Q N 0.113 119.928 119.800 0.024 0.000 2.439 17 Q HA -0.061 4.279 4.340 -0.000 0.000 0.211 17 Q C 0.734 176.747 176.000 0.022 0.000 0.978 17 Q CA 0.598 56.414 55.803 0.022 0.000 0.897 17 Q CB -0.253 28.498 28.738 0.023 0.000 0.956 17 Q HN 0.435 nan 8.270 nan 0.000 0.483 18 N N 1.027 119.743 118.700 0.028 0.000 2.362 18 N HA -0.015 4.725 4.740 -0.000 0.000 0.204 18 N C -0.245 175.284 175.510 0.030 0.000 1.166 18 N CA -0.356 52.714 53.050 0.034 0.000 0.831 18 N CB 0.440 38.956 38.487 0.048 0.000 1.008 18 N HN 0.125 nan 8.380 nan 0.000 0.472 19 S N -0.473 115.240 115.700 0.022 0.000 2.707 19 S HA 0.334 4.804 4.470 -0.000 0.000 0.276 19 S C 0.083 174.683 174.600 0.001 0.000 1.179 19 S CA -0.843 57.367 58.200 0.018 0.000 0.992 19 S CB 2.243 65.457 63.200 0.023 0.000 1.030 19 S HN 0.238 nan 8.310 nan 0.000 0.554 20 R N -0.006 120.490 120.500 -0.006 0.000 2.549 20 R HA 0.545 4.885 4.340 -0.000 0.000 0.267 20 R C -1.019 175.252 176.300 -0.049 0.000 1.045 20 R CA -0.772 55.309 56.100 -0.031 0.000 1.115 20 R CB 0.730 31.014 30.300 -0.026 0.000 1.121 20 R HN 0.604 nan 8.270 nan 0.000 0.543 21 V N 5.169 125.032 119.914 -0.085 0.000 2.485 21 V HA 0.109 4.229 4.120 -0.000 0.000 0.287 21 V C -1.689 174.317 176.094 -0.146 0.000 1.022 21 V CA -1.040 61.182 62.300 -0.130 0.000 1.067 21 V CB 0.364 32.093 31.823 -0.156 0.000 0.967 21 V HN 0.831 nan 8.190 nan 0.000 0.479 22 P HA 0.005 nan 4.420 nan 0.000 0.265 22 P C 0.746 177.907 177.300 -0.231 0.000 1.187 22 P CA 0.289 63.298 63.100 -0.152 0.000 0.766 22 P CB 0.840 32.480 31.700 -0.100 0.000 0.820 23 A N 5.456 128.249 122.820 -0.045 0.000 1.892 23 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 23 A C 2.041 179.615 177.584 -0.016 0.000 1.188 23 A CA 1.972 54.000 52.037 -0.015 0.000 0.631 23 A CB -1.826 17.211 19.000 0.061 0.000 0.822 23 A HN 0.857 nan 8.150 nan 0.000 0.447 24 W N 0.094 121.393 121.300 -0.000 0.000 2.364 24 W HA -0.102 4.558 4.660 -0.000 0.000 0.281 24 W C 1.218 177.738 176.519 0.001 0.000 1.219 24 W CA 1.448 58.793 57.345 0.001 0.000 1.220 24 W CB -1.268 28.193 29.460 0.001 0.000 1.127 24 W HN 0.140 nan 8.180 nan 0.000 0.556 25 V N 2.073 121.449 119.914 -0.896 0.000 2.809 25 V HA -0.288 3.832 4.120 -0.000 0.000 0.256 25 V C 2.677 178.574 176.094 -0.330 0.000 1.080 25 V CA 1.619 63.415 62.300 -0.841 0.000 1.102 25 V CB -0.637 30.617 31.823 -0.948 0.000 0.705 25 V HN 0.065 nan 8.190 nan 0.000 0.475 26 M N -0.572 118.896 119.600 -0.220 0.000 2.123 26 M HA -0.039 4.441 4.480 -0.000 0.000 0.263 26 M C 2.174 178.444 176.300 -0.050 0.000 1.069 26 M CA 1.790 57.023 55.300 -0.111 0.000 1.133 26 M CB -0.994 31.560 32.600 -0.076 0.000 1.356 26 M HN 0.279 nan 8.290 nan 0.000 0.415 27 L N -0.303 120.916 121.223 -0.007 0.000 2.056 27 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 27 L C 2.533 179.429 176.870 0.045 0.000 1.078 27 L CA 1.099 55.960 54.840 0.035 0.000 0.749 27 L CB -0.697 41.408 42.059 0.077 0.000 0.901 27 L HN 0.305 nan 8.230 nan 0.000 0.433 28 K N 0.112 120.551 120.400 0.064 0.000 2.283 28 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 28 K C 1.630 178.246 176.600 0.026 0.000 1.048 28 K CA 1.619 57.956 56.287 0.084 0.000 0.948 28 K CB 0.103 32.706 32.500 0.171 0.000 0.742 28 K HN 0.401 nan 8.250 nan 0.000 0.458 29 T N -2.598 111.945 114.554 -0.019 0.000 3.054 29 T HA 0.094 4.444 4.350 -0.000 0.000 0.255 29 T C -0.120 174.571 174.700 -0.015 0.000 1.035 29 T CA -0.155 61.930 62.100 -0.025 0.000 0.941 29 T CB 0.127 68.961 68.868 -0.057 0.000 1.026 29 T HN 0.145 nan 8.240 nan 0.000 0.533 30 D N 2.090 122.486 120.400 -0.008 0.000 2.751 30 D HA -0.155 4.485 4.640 -0.000 0.000 0.233 30 D C 0.189 176.483 176.300 -0.011 0.000 1.149 30 D CA 1.660 55.657 54.000 -0.004 0.000 0.682 30 D CB -1.307 39.495 40.800 0.003 0.000 1.068 30 D HN 0.850 nan 8.370 nan 0.000 0.429 36 N N 2.393 120.869 118.700 -0.374 0.000 2.546 36 N HA 0.136 4.876 4.740 -0.000 0.000 0.238 36 N C -0.086 175.244 175.510 -0.300 0.000 0.984 36 N CA -0.148 52.732 53.050 -0.283 0.000 0.935 36 N CB 0.672 39.079 38.487 -0.132 0.000 1.122 36 N HN 0.608 nan 8.380 nan 0.000 0.510 37 H N 1.575 120.637 119.070 -0.013 0.000 2.556 37 H HA 0.126 4.682 4.556 0.000 0.000 0.268 37 H C 0.383 175.709 175.328 -0.003 0.000 0.996 37 H CA 0.790 56.832 56.048 -0.009 0.000 1.157 37 H CB 0.604 30.360 29.762 -0.011 0.000 1.355 37 H HN 0.391 nan 8.280 nan 0.000 0.597 38 K N 1.045 121.481 120.400 0.059 0.000 2.576 38 K HA 0.165 4.485 4.320 -0.000 0.000 0.209 38 K C -0.132 176.485 176.600 0.029 0.000 1.049 38 K CA -0.226 56.089 56.287 0.047 0.000 1.140 38 K CB 0.662 33.187 32.500 0.042 0.000 0.871 38 K HN 0.179 nan 8.250 nan 0.000 0.479 39 R N 1.834 122.344 120.500 0.017 0.000 2.489 39 R HA 0.106 4.446 4.340 -0.000 0.000 0.287 39 R C 0.105 176.430 176.300 0.041 0.000 1.053 39 R CA 0.305 56.418 56.100 0.022 0.000 1.036 39 R CB 0.469 30.772 30.300 0.005 0.000 0.966 39 R HN 0.061 nan 8.270 nan 0.000 0.432 40 R N 2.514 123.049 120.500 0.059 0.000 2.473 40 R HA 0.133 4.473 4.340 -0.000 0.000 0.303 40 R C -1.292 175.071 176.300 0.105 0.000 1.002 40 R CA -0.782 55.359 56.100 0.068 0.000 0.884 40 R CB 0.806 31.137 30.300 0.052 0.000 1.173 40 R HN 0.606 nan 8.270 nan 0.000 0.464 41 H N 4.547 123.606 119.070 -0.017 0.000 2.525 41 H HA 0.077 4.633 4.556 -0.000 0.000 0.339 41 H C 0.992 176.288 175.328 -0.055 0.000 1.109 41 H CA -0.207 55.806 56.048 -0.057 0.000 1.352 41 H CB 0.654 30.309 29.762 -0.178 0.000 1.461 41 H HN 0.727 nan 8.280 nan 0.000 0.533 42 W N 4.551 125.506 121.300 -0.575 0.000 2.363 42 W HA -0.135 4.525 4.660 -0.000 0.000 0.296 42 W C 1.251 177.625 176.519 -0.242 0.000 1.212 42 W CA 0.884 58.021 57.345 -0.347 0.000 1.260 42 W CB -0.417 28.849 29.460 -0.323 0.000 1.131 42 W HN 0.565 nan 8.180 nan 0.000 0.530 43 R N 0.288 120.074 120.500 -1.191 0.000 2.057 43 R HA 0.001 4.341 4.340 -0.000 0.000 0.224 43 R C 2.672 178.807 176.300 -0.274 0.000 1.136 43 R CA 0.663 56.286 56.100 -0.795 0.000 0.968 43 R CB -0.209 29.338 30.300 -1.255 0.000 0.863 43 R HN -0.210 nan 8.270 nan 0.000 0.433 44 R N 0.654 121.084 120.500 -0.116 0.000 2.148 44 R HA 0.075 4.415 4.340 -0.000 0.000 0.227 44 R C 0.232 176.511 176.300 -0.034 0.000 1.103 44 R CA 0.675 56.743 56.100 -0.054 0.000 0.983 44 R CB -0.438 29.842 30.300 -0.034 0.000 0.874 44 R HN 0.295 nan 8.270 nan 0.000 0.451 45 N N 0.348 119.032 118.700 -0.027 0.000 2.592 45 N HA 0.124 4.864 4.740 -0.000 0.000 0.292 45 N C -1.032 174.479 175.510 0.003 0.000 1.260 45 N CA -0.395 52.653 53.050 -0.003 0.000 0.910 45 N CB 1.496 39.994 38.487 0.017 0.000 1.257 45 N HN -0.052 nan 8.380 nan 0.000 0.569 46 D N 0.093 120.502 120.400 0.014 0.000 2.896 46 D HA 0.211 4.851 4.640 -0.000 0.000 0.241 46 D C -0.631 175.683 176.300 0.023 0.000 1.188 46 D CA -0.240 53.772 54.000 0.021 0.000 0.879 46 D CB 1.990 42.799 40.800 0.015 0.000 1.553 46 D HN 0.530 nan 8.370 nan 0.000 0.515 47 T N 0.826 115.397 114.554 0.028 0.000 2.862 47 T HA 0.389 4.739 4.350 -0.000 0.000 0.276 47 T C 0.325 175.037 174.700 0.020 0.000 0.974 47 T CA -0.574 61.541 62.100 0.025 0.000 0.966 47 T CB 1.495 70.380 68.868 0.028 0.000 1.072 47 T HN 0.173 nan 8.240 nan 0.000 0.538 48 D N 0.140 120.550 120.400 0.017 0.000 2.478 48 D HA 0.517 5.157 4.640 -0.000 0.000 0.269 48 D C 0.276 176.584 176.300 0.013 0.000 1.232 48 D CA 0.073 54.082 54.000 0.014 0.000 1.059 48 D CB 0.228 41.035 40.800 0.012 0.000 1.104 48 D HN 0.876 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