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 1vq4_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 1.498 121.896 120.400 -0.003 0.000 2.263 2 K HA 0.314 4.634 4.320 -0.000 0.000 0.272 2 K C 0.227 176.825 176.600 -0.003 0.000 1.033 2 K CA -0.580 55.704 56.287 -0.004 0.000 0.884 2 K CB 2.046 34.544 32.500 -0.003 0.000 1.107 2 K HN 0.799 nan 8.250 nan 0.000 0.460 3 K N -0.012 120.386 120.400 -0.004 0.000 2.118 3 K HA 0.398 4.718 4.320 -0.000 0.000 0.254 3 K C 0.062 176.661 176.600 -0.002 0.000 0.961 3 K CA -0.617 55.669 56.287 -0.003 0.000 0.876 3 K CB 1.267 33.764 32.500 -0.004 0.000 1.077 3 K HN 0.489 nan 8.250 nan 0.000 0.440 4 S N 0.574 116.274 115.700 -0.001 0.000 2.693 4 S HA 0.142 4.612 4.470 -0.000 0.000 0.276 4 S C 0.977 175.577 174.600 -0.001 0.000 1.192 4 S CA -0.741 57.459 58.200 -0.001 0.000 0.994 4 S CB 1.623 64.823 63.200 0.000 0.000 1.012 4 S HN 0.860 nan 8.310 nan 0.000 0.550 5 K N 0.341 120.741 120.400 -0.001 0.000 2.113 5 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 5 K C 2.124 178.724 176.600 0.001 0.000 1.047 5 K CA 1.458 57.745 56.287 -0.000 0.000 0.928 5 K CB -0.825 31.675 32.500 -0.000 0.000 0.716 5 K HN 0.756 nan 8.250 nan 0.000 0.446 6 A N 0.196 123.017 122.820 0.001 0.000 1.898 6 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 6 A C 2.180 179.766 177.584 0.003 0.000 1.181 6 A CA 1.969 54.007 52.037 0.002 0.000 0.620 6 A CB -0.873 18.128 19.000 0.003 0.000 0.819 6 A HN 0.372 nan 8.150 nan 0.000 0.442 7 T N -0.383 114.173 114.554 0.002 0.000 2.746 7 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 7 T C 1.995 176.696 174.700 0.002 0.000 1.039 7 T CA 1.796 63.898 62.100 0.003 0.000 1.142 7 T CB -0.188 68.682 68.868 0.002 0.000 0.866 7 T HN 0.605 nan 8.240 nan 0.000 0.444 8 K N 0.901 121.301 120.400 0.000 0.000 2.152 8 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 8 K C 2.159 178.760 176.600 0.001 0.000 1.048 8 K CA 1.246 57.532 56.287 -0.001 0.000 0.933 8 K CB 0.031 32.529 32.500 -0.003 0.000 0.721 8 K HN 0.237 nan 8.250 nan 0.000 0.447 9 K N 0.023 120.424 120.400 0.002 0.000 2.057 9 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 9 K C 2.256 178.859 176.600 0.005 0.000 1.050 9 K CA 1.220 57.509 56.287 0.004 0.000 0.935 9 K CB -0.053 32.449 32.500 0.004 0.000 0.715 9 K HN 0.145 nan 8.250 nan 0.000 0.439 10 R N 0.882 121.385 120.500 0.006 0.000 2.081 10 R HA -0.056 4.284 4.340 -0.000 0.000 0.235 10 R C 2.409 178.714 176.300 0.009 0.000 1.131 10 R CA 1.066 57.171 56.100 0.008 0.000 0.960 10 R CB -0.432 29.872 30.300 0.008 0.000 0.856 10 R HN 0.158 nan 8.270 nan 0.000 0.436 11 L N 0.293 121.520 121.223 0.007 0.000 2.083 11 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 11 L C 2.718 179.593 176.870 0.008 0.000 1.083 11 L CA 1.168 56.013 54.840 0.008 0.000 0.752 11 L CB -0.632 41.430 42.059 0.004 0.000 0.899 11 L HN 0.262 nan 8.230 nan 0.000 0.433 12 A N 0.280 123.103 122.820 0.005 0.000 1.865 12 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 12 A C 2.394 179.984 177.584 0.009 0.000 1.191 12 A CA 2.175 54.215 52.037 0.005 0.000 0.623 12 A CB -0.521 18.482 19.000 0.004 0.000 0.826 12 A HN 0.340 nan 8.150 nan 0.000 0.444 13 K N -0.381 120.025 120.400 0.010 0.000 2.032 13 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 13 K C 1.951 178.560 176.600 0.014 0.000 1.048 13 K CA 1.538 57.832 56.287 0.012 0.000 0.927 13 K CB -0.359 32.148 32.500 0.012 0.000 0.712 13 K HN 0.460 nan 8.250 nan 0.000 0.441 14 L N 0.913 122.145 121.223 0.016 0.000 2.079 14 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 14 L C 2.276 179.160 176.870 0.023 0.000 1.081 14 L CA 1.765 56.617 54.840 0.020 0.000 0.752 14 L CB -0.482 41.590 42.059 0.022 0.000 0.896 14 L HN 0.391 nan 8.230 nan 0.000 0.433 15 D N -0.377 120.036 120.400 0.021 0.000 2.178 15 D HA -0.216 4.424 4.640 -0.000 0.000 0.202 15 D C 1.911 178.224 176.300 0.022 0.000 0.974 15 D CA 1.276 55.290 54.000 0.023 0.000 0.841 15 D CB -0.026 40.783 40.800 0.015 0.000 0.953 15 D HN 0.253 nan 8.370 nan 0.000 0.478 16 N N -0.652 118.058 118.700 0.017 0.000 2.171 16 N HA -0.161 4.579 4.740 -0.000 0.000 0.184 16 N C 1.705 177.224 175.510 0.015 0.000 1.021 16 N CA 0.591 53.651 53.050 0.016 0.000 0.854 16 N CB 0.025 38.522 38.487 0.015 0.000 0.994 16 N HN 0.255 nan 8.380 nan 0.000 0.426 17 Q N 0.259 120.068 119.800 0.014 0.000 2.291 17 Q HA -0.089 4.251 4.340 -0.000 0.000 0.206 17 Q C 0.897 176.903 176.000 0.011 0.000 0.976 17 Q CA 0.705 56.514 55.803 0.011 0.000 0.875 17 Q CB -0.306 28.439 28.738 0.013 0.000 0.927 17 Q HN 0.456 nan 8.270 nan 0.000 0.450 18 N N 1.049 119.761 118.700 0.020 0.000 2.485 18 N HA -0.034 4.706 4.740 -0.000 0.000 0.199 18 N C -0.562 174.961 175.510 0.022 0.000 1.236 18 N CA -0.395 52.671 53.050 0.027 0.000 0.852 18 N CB 0.350 38.863 38.487 0.043 0.000 1.018 18 N HN 0.141 nan 8.380 nan 0.000 0.457 19 S N -0.780 114.925 115.700 0.009 0.000 2.730 19 S HA 0.372 4.842 4.470 -0.000 0.000 0.284 19 S C 0.059 174.648 174.600 -0.019 0.000 1.153 19 S CA -0.953 57.248 58.200 0.002 0.000 0.995 19 S CB 2.159 65.362 63.200 0.004 0.000 1.058 19 S HN 0.211 nan 8.310 nan 0.000 0.552 20 R N -0.411 120.074 120.500 -0.026 0.000 2.543 20 R HA 0.486 4.826 4.340 -0.000 0.000 0.268 20 R C -1.028 175.220 176.300 -0.086 0.000 1.067 20 R CA -0.635 55.434 56.100 -0.051 0.000 1.142 20 R CB 0.450 30.725 30.300 -0.041 0.000 1.110 20 R HN 0.554 nan 8.270 nan 0.000 0.549 21 V N 5.599 125.441 119.914 -0.121 0.000 2.421 21 V HA 0.115 4.235 4.120 -0.000 0.000 0.271 21 V C -1.679 174.285 176.094 -0.217 0.000 1.031 21 V CA -1.135 61.055 62.300 -0.183 0.000 1.032 21 V CB 0.369 32.077 31.823 -0.192 0.000 1.009 21 V HN 0.836 nan 8.190 nan 0.000 0.477 22 P HA -0.034 nan 4.420 nan 0.000 0.264 22 P C 0.813 177.906 177.300 -0.346 0.000 1.179 22 P CA 0.336 63.250 63.100 -0.311 0.000 0.763 22 P CB 0.816 32.246 31.700 -0.450 0.000 0.806 23 A N 5.038 127.786 122.820 -0.120 0.000 1.917 23 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 23 A C 2.070 179.651 177.584 -0.005 0.000 1.182 23 A CA 1.879 53.893 52.037 -0.038 0.000 0.633 23 A CB -1.594 17.437 19.000 0.051 0.000 0.819 23 A HN 0.846 nan 8.150 nan 0.000 0.448 24 W N -0.162 121.136 121.300 -0.004 0.000 2.358 24 W HA -0.083 4.577 4.660 -0.000 0.000 0.303 24 W C 1.451 177.968 176.519 -0.004 0.000 1.208 24 W CA 1.208 58.551 57.345 -0.003 0.000 1.274 24 W CB -1.492 27.967 29.460 -0.002 0.000 1.138 24 W HN 0.111 nan 8.180 nan 0.000 0.515 25 V N 2.549 122.088 119.914 -0.625 0.000 2.453 25 V HA -0.377 3.743 4.120 -0.000 0.000 0.252 25 V C 2.817 178.800 176.094 -0.185 0.000 1.068 25 V CA 2.399 64.383 62.300 -0.527 0.000 1.070 25 V CB -0.828 30.541 31.823 -0.756 0.000 0.664 25 V HN 0.128 nan 8.190 nan 0.000 0.461 26 M N -0.870 118.642 119.600 -0.146 0.000 2.086 26 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 26 M C 2.204 178.498 176.300 -0.011 0.000 1.067 26 M CA 1.984 57.242 55.300 -0.070 0.000 1.116 26 M CB -0.986 31.581 32.600 -0.055 0.000 1.348 26 M HN 0.318 nan 8.290 nan 0.000 0.407 27 L N -0.380 120.864 121.223 0.034 0.000 2.072 27 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 27 L C 2.512 179.425 176.870 0.073 0.000 1.079 27 L CA 0.976 55.852 54.840 0.060 0.000 0.752 27 L CB -0.735 41.378 42.059 0.090 0.000 0.906 27 L HN 0.299 nan 8.230 nan 0.000 0.436 28 K N 0.346 120.816 120.400 0.116 0.000 2.360 28 K HA -0.148 4.172 4.320 -0.000 0.000 0.201 28 K C 1.251 177.893 176.600 0.069 0.000 1.046 28 K CA 1.631 57.995 56.287 0.128 0.000 0.945 28 K CB 0.042 32.685 32.500 0.239 0.000 0.750 28 K HN 0.443 nan 8.250 nan 0.000 0.464 29 T N -2.852 111.722 114.554 0.034 0.000 3.200 29 T HA 0.107 4.457 4.350 -0.000 0.000 0.284 29 T C -0.289 174.417 174.700 0.010 0.000 1.009 29 T CA -0.330 61.779 62.100 0.014 0.000 0.907 29 T CB 0.155 69.016 68.868 -0.010 0.000 1.120 29 T HN 0.115 nan 8.240 nan 0.000 0.534 30 D N 2.384 122.793 120.400 0.016 0.000 2.733 30 D HA -0.198 4.442 4.640 -0.000 0.000 0.232 30 D C 0.426 176.728 176.300 0.003 0.000 1.161 30 D CA 1.318 55.325 54.000 0.012 0.000 0.653 30 D CB -0.882 39.926 40.800 0.014 0.000 1.052 30 D HN 0.765 nan 8.370 nan 0.000 0.424 36 N N 2.468 120.997 118.700 -0.286 0.000 2.437 36 N HA 0.094 4.834 4.740 -0.000 0.000 0.243 36 N C 0.121 175.514 175.510 -0.194 0.000 1.041 36 N CA 0.111 53.017 53.050 -0.239 0.000 0.940 36 N CB 0.554 38.972 38.487 -0.115 0.000 1.133 36 N HN 0.607 nan 8.380 nan 0.000 0.506 37 H N 1.816 120.875 119.070 -0.018 0.000 2.556 37 H HA 0.109 4.665 4.556 0.000 0.000 0.268 37 H C 0.183 175.506 175.328 -0.009 0.000 0.996 37 H CA 0.684 56.724 56.048 -0.014 0.000 1.157 37 H CB 0.647 30.400 29.762 -0.014 0.000 1.355 37 H HN 0.367 nan 8.280 nan 0.000 0.597 38 K N 1.181 121.622 120.400 0.067 0.000 3.045 38 K HA 0.201 4.521 4.320 -0.000 0.000 0.211 38 K C -0.392 176.225 176.600 0.028 0.000 1.141 38 K CA -0.245 56.069 56.287 0.047 0.000 1.036 38 K CB 0.791 33.313 32.500 0.037 0.000 0.851 38 K HN 0.158 nan 8.250 nan 0.000 0.462 39 R N 1.595 122.111 120.500 0.026 0.000 2.298 39 R HA 0.227 4.567 4.340 -0.000 0.000 0.310 39 R C -0.037 176.287 176.300 0.040 0.000 1.068 39 R CA -0.086 56.029 56.100 0.026 0.000 0.957 39 R CB 0.836 31.144 30.300 0.014 0.000 1.003 39 R HN 0.084 nan 8.270 nan 0.000 0.454 40 R N 1.981 122.514 120.500 0.055 0.000 2.561 40 R HA 0.206 4.546 4.340 -0.000 0.000 0.297 40 R C -1.377 174.989 176.300 0.109 0.000 0.969 40 R CA -0.829 55.311 56.100 0.066 0.000 0.879 40 R CB 1.241 31.572 30.300 0.052 0.000 1.178 40 R HN 0.609 nan 8.270 nan 0.000 0.445 41 H N 4.267 123.322 119.070 -0.026 0.000 2.457 41 H HA 0.157 4.713 4.556 -0.000 0.000 0.335 41 H C 0.868 176.148 175.328 -0.081 0.000 1.115 41 H CA -0.702 55.300 56.048 -0.078 0.000 1.219 41 H CB 0.733 30.376 29.762 -0.199 0.000 1.471 41 H HN 0.728 nan 8.280 nan 0.000 0.491 42 W N 4.563 125.551 121.300 -0.519 0.000 2.350 42 W HA -0.135 4.525 4.660 0.000 0.000 0.289 42 W C 1.062 177.422 176.519 -0.265 0.000 1.215 42 W CA 0.875 58.017 57.345 -0.339 0.000 1.236 42 W CB -0.340 28.933 29.460 -0.311 0.000 1.130 42 W HN 0.560 nan 8.180 nan 0.000 0.541 43 R N 0.321 120.034 120.500 -1.312 0.000 2.055 43 R HA 0.011 4.351 4.340 -0.000 0.000 0.221 43 R C 2.685 178.825 176.300 -0.267 0.000 1.154 43 R CA 0.507 56.101 56.100 -0.844 0.000 0.975 43 R CB -0.249 29.271 30.300 -1.300 0.000 0.869 43 R HN -0.231 nan 8.270 nan 0.000 0.437 44 R N 0.836 121.301 120.500 -0.058 0.000 2.152 44 R HA 0.045 4.385 4.340 -0.000 0.000 0.232 44 R C 0.321 176.604 176.300 -0.027 0.000 1.117 44 R CA 0.738 56.817 56.100 -0.035 0.000 0.981 44 R CB -0.604 29.672 30.300 -0.040 0.000 0.870 44 R HN 0.316 nan 8.270 nan 0.000 0.451 45 N N 0.451 119.139 118.700 -0.020 0.000 2.518 45 N HA 0.108 4.848 4.740 -0.000 0.000 0.284 45 N C -1.066 174.445 175.510 0.002 0.000 1.230 45 N CA -0.375 52.674 53.050 -0.002 0.000 0.941 45 N CB 1.578 40.077 38.487 0.019 0.000 1.219 45 N HN -0.028 nan 8.380 nan 0.000 0.560 46 D N 0.450 120.857 120.400 0.012 0.000 2.736 46 D HA 0.126 4.766 4.640 -0.000 0.000 0.243 46 D C -0.515 175.798 176.300 0.021 0.000 1.304 46 D CA -0.261 53.750 54.000 0.019 0.000 0.934 46 D CB 1.539 42.347 40.800 0.014 0.000 1.382 46 D HN 0.526 nan 8.370 nan 0.000 0.571 47 T N 1.298 115.868 114.554 0.026 0.000 2.754 47 T HA 0.277 4.627 4.350 -0.000 0.000 0.286 47 T C 0.365 175.076 174.700 0.019 0.000 0.997 47 T CA -0.466 61.648 62.100 0.024 0.000 0.982 47 T CB 1.304 70.189 68.868 0.027 0.000 1.027 47 T HN 0.190 nan 8.240 nan 0.000 0.529 48 D N 0.534 120.944 120.400 0.016 0.000 2.423 48 D HA 0.506 5.146 4.640 -0.000 0.000 0.255 48 D C 0.367 176.674 176.300 0.013 0.000 1.174 48 D CA 0.084 54.092 54.000 0.013 0.000 1.008 48 D CB 0.356 41.163 40.800 0.011 0.000 1.101 48 D HN 0.868 nan 8.370 nan 0.000 0.516 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 56.406 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