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 1vq7_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD RXXXRNHKRR 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 1.305 121.703 120.400 -0.003 0.000 2.449 2 K HA 0.285 4.605 4.320 0.000 0.000 0.257 2 K C -0.141 176.457 176.600 -0.003 0.000 0.989 2 K CA -0.633 55.651 56.287 -0.004 0.000 0.916 2 K CB 1.917 34.415 32.500 -0.003 0.000 1.136 2 K HN 0.789 nan 8.250 nan 0.000 0.439 3 K N 0.445 120.842 120.400 -0.004 0.000 2.174 3 K HA 0.316 4.636 4.320 0.000 0.000 0.275 3 K C 0.288 176.886 176.600 -0.003 0.000 1.015 3 K CA -0.450 55.836 56.287 -0.003 0.000 0.933 3 K CB 1.108 33.605 32.500 -0.004 0.000 1.025 3 K HN 0.453 nan 8.250 nan 0.000 0.463 4 S N 1.511 117.210 115.700 -0.001 0.000 2.681 4 S HA 0.100 4.570 4.470 0.000 0.000 0.270 4 S C 1.064 175.664 174.600 -0.001 0.000 1.209 4 S CA -0.582 57.618 58.200 -0.001 0.000 0.988 4 S CB 1.461 64.661 63.200 0.000 0.000 1.006 4 S HN 0.872 nan 8.310 nan 0.000 0.558 5 K N 0.250 120.650 120.400 -0.001 0.000 2.032 5 K HA -0.119 4.201 4.320 0.000 0.000 0.209 5 K C 2.234 178.834 176.600 0.001 0.000 1.048 5 K CA 1.418 57.704 56.287 -0.000 0.000 0.927 5 K CB -0.935 31.565 32.500 -0.000 0.000 0.712 5 K HN 0.733 nan 8.250 nan 0.000 0.441 6 A N 0.401 123.221 122.820 0.002 0.000 1.877 6 A HA -0.141 4.179 4.320 0.000 0.000 0.216 6 A C 2.235 179.821 177.584 0.003 0.000 1.186 6 A CA 2.182 54.221 52.037 0.003 0.000 0.620 6 A CB -1.117 17.884 19.000 0.003 0.000 0.822 6 A HN 0.426 nan 8.150 nan 0.000 0.443 7 T N -0.461 114.094 114.554 0.003 0.000 2.684 7 T HA -0.184 4.166 4.350 0.000 0.000 0.267 7 T C 2.007 176.709 174.700 0.002 0.000 1.036 7 T CA 1.868 63.970 62.100 0.003 0.000 1.148 7 T CB -0.215 68.654 68.868 0.002 0.000 0.863 7 T HN 0.583 nan 8.240 nan 0.000 0.436 8 K N 0.803 121.203 120.400 0.000 0.000 2.063 8 K HA -0.153 4.167 4.320 0.000 0.000 0.208 8 K C 2.249 178.850 176.600 0.001 0.000 1.048 8 K CA 1.430 57.717 56.287 -0.001 0.000 0.928 8 K CB -0.032 32.466 32.500 -0.003 0.000 0.713 8 K HN 0.259 nan 8.250 nan 0.000 0.442 9 K N -0.015 120.387 120.400 0.002 0.000 2.057 9 K HA -0.149 4.171 4.320 0.000 0.000 0.207 9 K C 2.291 178.895 176.600 0.006 0.000 1.049 9 K CA 1.439 57.729 56.287 0.004 0.000 0.931 9 K CB -0.113 32.390 32.500 0.004 0.000 0.714 9 K HN 0.134 nan 8.250 nan 0.000 0.440 10 R N 0.753 121.256 120.500 0.006 0.000 2.092 10 R HA -0.039 4.301 4.340 0.000 0.000 0.231 10 R C 2.355 178.661 176.300 0.010 0.000 1.119 10 R CA 1.011 57.116 56.100 0.009 0.000 0.970 10 R CB -0.263 30.042 30.300 0.009 0.000 0.864 10 R HN 0.160 nan 8.270 nan 0.000 0.440 11 L N -0.127 121.101 121.223 0.008 0.000 2.056 11 L HA -0.141 4.199 4.340 0.000 0.000 0.207 11 L C 2.658 179.533 176.870 0.009 0.000 1.078 11 L CA 1.143 55.988 54.840 0.009 0.000 0.749 11 L CB -0.588 41.473 42.059 0.004 0.000 0.901 11 L HN 0.251 nan 8.230 nan 0.000 0.433 12 A N 0.299 123.122 122.820 0.006 0.000 1.883 12 A HA -0.295 4.025 4.320 0.000 0.000 0.217 12 A C 2.388 179.978 177.584 0.010 0.000 1.186 12 A CA 2.232 54.272 52.037 0.006 0.000 0.624 12 A CB -0.529 18.474 19.000 0.004 0.000 0.822 12 A HN 0.344 nan 8.150 nan 0.000 0.444 13 K N -0.407 120.000 120.400 0.011 0.000 2.032 13 K HA -0.106 4.214 4.320 0.000 0.000 0.209 13 K C 1.928 178.538 176.600 0.017 0.000 1.048 13 K CA 1.549 57.844 56.287 0.013 0.000 0.927 13 K CB -0.346 32.161 32.500 0.013 0.000 0.712 13 K HN 0.469 nan 8.250 nan 0.000 0.441 14 L N 0.820 122.054 121.223 0.018 0.000 2.042 14 L HA -0.216 4.124 4.340 0.000 0.000 0.210 14 L C 2.292 179.179 176.870 0.028 0.000 1.076 14 L CA 1.659 56.513 54.840 0.024 0.000 0.749 14 L CB -0.499 41.575 42.059 0.026 0.000 0.893 14 L HN 0.357 nan 8.230 nan 0.000 0.432 15 D N -0.154 120.261 120.400 0.025 0.000 2.144 15 D HA -0.234 4.406 4.640 0.000 0.000 0.199 15 D C 1.936 178.251 176.300 0.026 0.000 0.984 15 D CA 1.359 55.375 54.000 0.027 0.000 0.834 15 D CB -0.051 40.759 40.800 0.017 0.000 0.955 15 D HN 0.246 nan 8.370 nan 0.000 0.465 16 N N -0.576 118.136 118.700 0.021 0.000 2.171 16 N HA -0.150 4.590 4.740 0.000 0.000 0.184 16 N C 1.631 177.151 175.510 0.018 0.000 1.021 16 N CA 0.511 53.572 53.050 0.019 0.000 0.854 16 N CB 0.012 38.510 38.487 0.017 0.000 0.994 16 N HN 0.274 nan 8.380 nan 0.000 0.426 17 Q N 0.194 120.005 119.800 0.018 0.000 2.368 17 Q HA -0.073 4.267 4.340 0.000 0.000 0.210 17 Q C 0.764 176.774 176.000 0.017 0.000 0.982 17 Q CA 0.715 56.527 55.803 0.016 0.000 0.884 17 Q CB -0.277 28.472 28.738 0.018 0.000 0.933 17 Q HN 0.447 nan 8.270 nan 0.000 0.460 18 N N 0.835 119.550 118.700 0.026 0.000 2.362 18 N HA -0.016 4.724 4.740 0.000 0.000 0.204 18 N C -0.330 175.196 175.510 0.027 0.000 1.166 18 N CA -0.366 52.704 53.050 0.034 0.000 0.831 18 N CB 0.445 38.964 38.487 0.053 0.000 1.008 18 N HN 0.133 nan 8.380 nan 0.000 0.472 19 S N -0.519 115.189 115.700 0.014 0.000 2.693 19 S HA 0.344 4.814 4.470 0.000 0.000 0.276 19 S C 0.091 174.684 174.600 -0.012 0.000 1.192 19 S CA -0.853 57.351 58.200 0.007 0.000 0.994 19 S CB 2.186 65.391 63.200 0.008 0.000 1.012 19 S HN 0.211 nan 8.310 nan 0.000 0.550 20 R N -0.117 120.371 120.500 -0.020 0.000 2.532 20 R HA 0.536 4.876 4.340 0.000 0.000 0.272 20 R C -1.029 175.222 176.300 -0.082 0.000 1.032 20 R CA -0.748 55.324 56.100 -0.046 0.000 1.089 20 R CB 0.752 31.030 30.300 -0.037 0.000 1.098 20 R HN 0.604 nan 8.270 nan 0.000 0.526 21 V N 5.623 125.467 119.914 -0.117 0.000 2.458 21 V HA 0.089 4.209 4.120 0.000 0.000 0.287 21 V C -1.653 174.312 176.094 -0.214 0.000 1.009 21 V CA -0.942 61.248 62.300 -0.182 0.000 1.091 21 V CB 0.241 31.948 31.823 -0.194 0.000 0.960 21 V HN 0.837 nan 8.190 nan 0.000 0.476 22 P HA 0.013 nan 4.420 nan 0.000 0.266 22 P C 0.737 177.835 177.300 -0.337 0.000 1.193 22 P CA 0.218 63.127 63.100 -0.318 0.000 0.770 22 P CB 0.840 32.246 31.700 -0.490 0.000 0.836 23 A N 4.630 127.380 122.820 -0.116 0.000 1.917 23 A HA -0.180 4.140 4.320 0.000 0.000 0.219 23 A C 2.035 179.617 177.584 -0.003 0.000 1.182 23 A CA 1.763 53.779 52.037 -0.036 0.000 0.633 23 A CB -1.615 17.416 19.000 0.051 0.000 0.819 23 A HN 0.848 nan 8.150 nan 0.000 0.448 24 W N -0.211 121.086 121.300 -0.005 0.000 2.374 24 W HA -0.052 4.608 4.660 -0.000 0.000 0.288 24 W C 1.246 177.762 176.519 -0.006 0.000 1.218 24 W CA 1.243 58.585 57.345 -0.005 0.000 1.245 24 W CB -1.276 28.181 29.460 -0.003 0.000 1.126 24 W HN 0.119 nan 8.180 nan 0.000 0.545 25 V N 2.139 121.714 119.914 -0.565 0.000 2.759 25 V HA -0.305 3.815 4.120 0.000 0.000 0.256 25 V C 2.677 178.659 176.094 -0.186 0.000 1.080 25 V CA 1.680 63.684 62.300 -0.492 0.000 1.101 25 V CB -0.671 30.720 31.823 -0.720 0.000 0.698 25 V HN 0.072 nan 8.190 nan 0.000 0.477 26 M N -0.649 118.869 119.600 -0.138 0.000 2.156 26 M HA -0.035 4.445 4.480 0.000 0.000 0.264 26 M C 2.158 178.451 176.300 -0.012 0.000 1.067 26 M CA 1.772 57.031 55.300 -0.070 0.000 1.131 26 M CB -0.940 31.626 32.600 -0.057 0.000 1.368 26 M HN 0.293 nan 8.290 nan 0.000 0.416 27 L N -0.357 120.885 121.223 0.031 0.000 2.072 27 L HA -0.149 4.191 4.340 0.000 0.000 0.205 27 L C 2.520 179.431 176.870 0.069 0.000 1.079 27 L CA 1.032 55.906 54.840 0.058 0.000 0.752 27 L CB -0.764 41.349 42.059 0.091 0.000 0.906 27 L HN 0.297 nan 8.230 nan 0.000 0.436 28 K N 0.258 120.723 120.400 0.108 0.000 2.280 28 K HA -0.151 4.169 4.320 0.000 0.000 0.202 28 K C 1.525 178.162 176.600 0.062 0.000 1.047 28 K CA 1.695 58.054 56.287 0.120 0.000 0.942 28 K CB 0.070 32.705 32.500 0.225 0.000 0.739 28 K HN 0.439 nan 8.250 nan 0.000 0.457 29 T N -2.741 111.829 114.554 0.026 0.000 3.084 29 T HA 0.096 4.446 4.350 0.000 0.000 0.270 29 T C -0.271 174.431 174.700 0.004 0.000 1.008 29 T CA -0.211 61.894 62.100 0.008 0.000 0.900 29 T CB 0.153 69.011 68.868 -0.018 0.000 1.084 29 T HN 0.168 nan 8.240 nan 0.000 0.538 30 D N 2.343 122.750 120.400 0.010 0.000 2.708 30 D HA -0.180 4.460 4.640 0.000 0.000 0.236 30 D C 0.246 176.545 176.300 -0.002 0.000 1.146 30 D CA 1.163 55.168 54.000 0.008 0.000 0.662 30 D CB -0.986 39.820 40.800 0.010 0.000 1.059 30 D HN 0.743 nan 8.370 nan 0.000 0.428 36 N N 2.297 120.864 118.700 -0.221 0.000 2.678 36 N HA 0.100 4.840 4.740 0.000 0.000 0.231 36 N C -0.427 175.036 175.510 -0.077 0.000 1.038 36 N CA -0.070 52.880 53.050 -0.167 0.000 0.932 36 N CB 0.392 38.831 38.487 -0.081 0.000 1.176 36 N HN 0.633 nan 8.380 nan 0.000 0.511 37 H N 2.014 121.074 119.070 -0.018 0.000 2.898 37 H HA 0.046 4.602 4.556 0.000 0.000 0.291 37 H C 0.207 175.531 175.328 -0.008 0.000 1.101 37 H CA 0.564 56.604 56.048 -0.013 0.000 1.210 37 H CB 0.402 30.156 29.762 -0.014 0.000 1.278 37 H HN 0.356 nan 8.280 nan 0.000 0.640 38 K N 0.605 121.056 120.400 0.085 0.000 2.817 38 K HA 0.117 4.437 4.320 0.000 0.000 0.183 38 K C -0.398 176.227 176.600 0.042 0.000 1.145 38 K CA -0.259 56.062 56.287 0.056 0.000 1.114 38 K CB 0.887 33.412 32.500 0.042 0.000 0.767 38 K HN 0.170 nan 8.250 nan 0.000 0.453 39 R N 2.088 122.614 120.500 0.042 0.000 2.357 39 R HA 0.116 4.456 4.340 0.000 0.000 0.330 39 R C -0.022 176.310 176.300 0.054 0.000 1.102 39 R CA 0.084 56.209 56.100 0.041 0.000 0.974 39 R CB 0.287 30.604 30.300 0.029 0.000 1.002 39 R HN 0.034 nan 8.270 nan 0.000 0.463 40 R N 2.405 122.945 120.500 0.067 0.000 2.294 40 R HA 0.115 4.455 4.340 0.000 0.000 0.319 40 R C -0.921 175.456 176.300 0.127 0.000 0.984 40 R CA -0.735 55.412 56.100 0.078 0.000 0.861 40 R CB 0.698 31.035 30.300 0.061 0.000 1.104 40 R HN 0.474 nan 8.270 nan 0.000 0.451 41 H N 4.861 123.924 119.070 -0.012 0.000 2.473 41 H HA 0.079 4.635 4.556 -0.000 0.000 0.327 41 H C 0.839 176.134 175.328 -0.055 0.000 1.105 41 H CA -0.655 55.359 56.048 -0.057 0.000 1.280 41 H CB 0.668 30.326 29.762 -0.174 0.000 1.450 41 H HN 0.742 nan 8.280 nan 0.000 0.492 42 W N 4.550 125.580 121.300 -0.450 0.000 2.364 42 W HA -0.112 4.548 4.660 0.000 0.000 0.281 42 W C 0.977 177.329 176.519 -0.277 0.000 1.219 42 W CA 0.739 57.897 57.345 -0.312 0.000 1.220 42 W CB -0.263 29.030 29.460 -0.279 0.000 1.127 42 W HN 0.559 nan 8.180 nan 0.000 0.556 43 R N 0.153 119.933 120.500 -1.200 0.000 2.087 43 R HA 0.069 4.409 4.340 0.000 0.000 0.213 43 R C 2.569 178.692 176.300 -0.294 0.000 1.137 43 R CA 0.102 55.712 56.100 -0.816 0.000 1.022 43 R CB -0.153 29.379 30.300 -1.280 0.000 0.920 43 R HN -0.244 nan 8.270 nan 0.000 0.451 44 R N 0.709 121.140 120.500 -0.116 0.000 2.235 44 R HA 0.124 4.464 4.340 0.000 0.000 0.213 44 R C 0.040 176.325 176.300 -0.026 0.000 1.059 44 R CA 0.497 56.577 56.100 -0.033 0.000 0.997 44 R CB -0.322 29.978 30.300 -0.001 0.000 0.884 44 R HN 0.263 nan 8.270 nan 0.000 0.462 45 N N 0.162 118.846 118.700 -0.027 0.000 2.531 45 N HA 0.145 4.885 4.740 0.000 0.000 0.290 45 N C -1.214 174.297 175.510 0.000 0.000 1.257 45 N CA -0.422 52.627 53.050 -0.002 0.000 0.863 45 N CB 1.775 40.276 38.487 0.024 0.000 1.320 45 N HN -0.092 nan 8.380 nan 0.000 0.538 46 D N 0.026 120.434 120.400 0.013 0.000 2.934 46 D HA 0.247 4.887 4.640 0.000 0.000 0.230 46 D C -0.713 175.600 176.300 0.023 0.000 1.204 46 D CA -0.207 53.804 54.000 0.019 0.000 0.873 46 D CB 1.995 42.802 40.800 0.012 0.000 1.645 46 D HN 0.535 nan 8.370 nan 0.000 0.502 47 T N 0.642 115.212 114.554 0.027 0.000 2.884 47 T HA 0.419 4.769 4.350 0.000 0.000 0.277 47 T C 0.403 175.114 174.700 0.019 0.000 0.976 47 T CA -0.617 61.498 62.100 0.025 0.000 0.956 47 T CB 1.405 70.290 68.868 0.029 0.000 1.113 47 T HN 0.153 nan 8.240 nan 0.000 0.554 48 D N 0.416 120.826 120.400 0.017 0.000 2.380 48 D HA 0.330 4.970 4.640 0.000 0.000 0.254 48 D C 0.518 176.826 176.300 0.013 0.000 1.288 48 D CA 0.165 54.173 54.000 0.013 0.000 1.008 48 D CB -0.073 40.734 40.800 0.012 0.000 1.099 48 D HN 0.866 nan 8.370 nan 0.000 0.537 49 E N 0.000 120.206 120.200 0.010 0.000 2.725 49 E HA 0.000 4.350 4.350 0.000 0.000 0.291 49 E CA 0.000 56.405 56.400 0.009 0.000 0.976 49 E CB 0.000 29.705 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440