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 1m56_1_D DATA FIRST_RESID 10 DATA SEQUENCE GHVAGSMDIT QQEKTFAGFV RMVTWAAVVI VAALIFLALA NA 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.811 174.900 -0.149 0.000 0.946 10 G CA 0.000 45.010 45.100 -0.151 0.000 0.502 11 H N 0.255 119.323 119.070 -0.004 0.000 2.722 11 H HA 0.449 5.005 4.556 0.000 0.000 0.328 11 H C -0.415 174.911 175.328 -0.004 0.000 1.067 11 H CA 0.033 56.078 56.048 -0.004 0.000 1.447 11 H CB 2.410 32.170 29.762 -0.004 0.000 1.469 11 H HN 0.030 nan 8.280 nan 0.000 0.544 12 V N 2.487 122.473 119.914 0.119 0.000 3.317 12 V HA 0.122 4.242 4.120 0.000 0.000 0.363 12 V C 0.333 176.457 176.094 0.049 0.000 1.205 12 V CA -0.731 61.609 62.300 0.067 0.000 1.598 12 V CB 0.497 32.343 31.823 0.038 0.000 0.958 12 V HN 0.957 nan 8.190 nan 0.000 0.534 13 A N 0.832 123.685 122.820 0.055 0.000 2.546 13 A HA 0.504 4.824 4.320 0.000 0.000 0.243 13 A C 1.660 179.254 177.584 0.016 0.000 1.063 13 A CA 1.317 53.372 52.037 0.031 0.000 0.757 13 A CB -0.100 18.910 19.000 0.018 0.000 0.991 13 A HN 2.102 nan 8.150 nan 0.000 0.503 14 G N 1.228 110.034 108.800 0.010 0.000 2.217 14 G HA2 -0.264 3.696 3.960 0.000 0.000 0.246 14 G HA3 -0.264 3.696 3.960 0.000 0.000 0.246 14 G C 1.154 176.057 174.900 0.005 0.000 0.990 14 G CA 0.831 45.934 45.100 0.004 0.000 0.627 14 G HN 1.459 nan 8.290 nan 0.000 0.522 15 S N 0.275 115.980 115.700 0.009 0.000 2.634 15 S HA 0.483 4.953 4.470 0.000 0.000 0.221 15 S C 1.175 175.779 174.600 0.006 0.000 0.952 15 S CA 0.359 58.564 58.200 0.008 0.000 0.930 15 S CB -0.350 62.856 63.200 0.010 0.000 0.780 15 S HN 0.536 nan 8.310 nan 0.000 0.498 16 M N 1.597 121.199 119.600 0.004 0.000 2.202 16 M HA 0.160 4.640 4.480 0.000 0.000 0.316 16 M C -0.261 176.040 176.300 0.002 0.000 1.138 16 M CA -0.005 55.297 55.300 0.002 0.000 1.151 16 M CB 0.534 33.133 32.600 -0.000 0.000 1.422 16 M HN 0.024 nan 8.290 nan 0.000 0.471 17 D N 2.753 123.155 120.400 0.002 0.000 2.317 17 D HA 0.233 4.873 4.640 0.000 0.000 0.252 17 D C 0.030 176.332 176.300 0.004 0.000 1.174 17 D CA 0.038 54.040 54.000 0.004 0.000 0.866 17 D CB 0.326 41.128 40.800 0.004 0.000 1.127 17 D HN 0.553 nan 8.370 nan 0.000 0.467 18 I N 2.858 123.432 120.570 0.006 0.000 3.927 18 I HA -0.021 4.149 4.170 0.000 0.000 0.332 18 I C 1.911 178.038 176.117 0.016 0.000 1.485 18 I CA -0.217 61.087 61.300 0.007 0.000 1.131 18 I CB 0.300 38.303 38.000 0.003 0.000 1.092 18 I HN 0.279 nan 8.210 nan 0.000 0.410 19 T N 0.989 115.553 114.554 0.016 0.000 2.635 19 T HA -0.213 4.137 4.350 0.000 0.000 0.267 19 T C 1.978 176.693 174.700 0.025 0.000 1.040 19 T CA 1.742 63.855 62.100 0.021 0.000 1.156 19 T CB -0.067 68.811 68.868 0.015 0.000 0.863 19 T HN 0.344 nan 8.240 nan 0.000 0.430 20 Q N 0.795 120.607 119.800 0.020 0.000 2.061 20 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 20 Q C 2.459 178.479 176.000 0.032 0.000 0.984 20 Q CA 1.610 57.426 55.803 0.022 0.000 0.846 20 Q CB -0.510 28.236 28.738 0.014 0.000 0.902 20 Q HN 0.621 nan 8.270 nan 0.000 0.421 21 Q N 0.764 120.580 119.800 0.027 0.000 2.050 21 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 21 Q C 2.003 178.051 176.000 0.080 0.000 0.980 21 Q CA 1.537 57.360 55.803 0.033 0.000 0.840 21 Q CB -0.114 28.625 28.738 0.001 0.000 0.898 21 Q HN 0.487 nan 8.270 nan 0.000 0.424 22 E N 0.678 120.927 120.200 0.081 0.000 2.058 22 E HA -0.239 4.111 4.350 0.000 0.000 0.194 22 E C 1.906 178.582 176.600 0.126 0.000 0.997 22 E CA 1.219 57.697 56.400 0.130 0.000 0.801 22 E CB -0.167 29.589 29.700 0.092 0.000 0.746 22 E HN 0.254 nan 8.360 nan 0.000 0.450 23 K N 0.740 121.186 120.400 0.078 0.000 2.097 23 K HA -0.140 4.180 4.320 0.000 0.000 0.206 23 K C 2.101 178.748 176.600 0.077 0.000 1.049 23 K CA 1.707 58.029 56.287 0.058 0.000 0.933 23 K CB -0.043 32.479 32.500 0.037 0.000 0.717 23 K HN -0.013 nan 8.250 nan 0.000 0.442 24 T N 0.988 115.600 114.554 0.097 0.000 2.674 24 T HA -0.160 4.190 4.350 0.000 0.000 0.265 24 T C 1.359 176.185 174.700 0.210 0.000 1.039 24 T CA 1.426 63.598 62.100 0.120 0.000 1.150 24 T CB -0.423 68.500 68.868 0.091 0.000 0.864 24 T HN 0.286 nan 8.240 nan 0.000 0.427 25 F N 2.609 122.584 119.950 0.041 0.000 2.095 25 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 25 F C 2.476 178.368 175.800 0.154 0.000 1.104 25 F CA 0.748 58.789 58.000 0.069 0.000 1.232 25 F CB -1.171 37.832 39.000 0.006 0.000 0.987 25 F HN 0.158 nan 8.300 nan 0.000 0.475 26 A N 0.307 123.107 122.820 -0.034 0.000 1.917 26 A HA -0.137 4.183 4.320 0.000 0.000 0.219 26 A C 2.558 180.105 177.584 -0.062 0.000 1.182 26 A CA 2.063 54.016 52.037 -0.140 0.000 0.633 26 A CB -1.777 17.191 19.000 -0.053 0.000 0.819 26 A HN 0.531 nan 8.150 nan 0.000 0.448 27 G N -1.463 107.353 108.800 0.028 0.000 2.404 27 G HA2 -0.150 3.810 3.960 0.000 0.000 0.214 27 G HA3 -0.150 3.810 3.960 0.000 0.000 0.214 27 G C 1.449 176.383 174.900 0.057 0.000 1.189 27 G CA 1.009 46.125 45.100 0.027 0.000 0.789 27 G HN 0.519 nan 8.290 nan 0.000 0.533 28 F N 1.397 121.349 119.950 0.003 0.000 2.063 28 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 28 F C 2.668 178.474 175.800 0.010 0.000 1.105 28 F CA 2.106 60.133 58.000 0.045 0.000 1.215 28 F CB -0.537 38.557 39.000 0.156 0.000 0.972 28 F HN 0.019 nan 8.300 nan 0.000 0.483 29 V N 0.947 120.883 119.914 0.038 0.000 2.287 29 V HA -0.332 3.788 4.120 0.000 0.000 0.248 29 V C 2.504 178.514 176.094 -0.141 0.000 1.053 29 V CA 2.517 64.744 62.300 -0.121 0.000 1.027 29 V CB -0.612 31.061 31.823 -0.249 0.000 0.646 29 V HN 0.347 nan 8.190 nan 0.000 0.447 30 R N -0.749 119.692 120.500 -0.099 0.000 2.073 30 R HA -0.163 4.177 4.340 0.000 0.000 0.234 30 R C 2.351 178.629 176.300 -0.037 0.000 1.134 30 R CA 1.939 58.006 56.100 -0.055 0.000 0.952 30 R CB -0.459 29.815 30.300 -0.043 0.000 0.850 30 R HN 0.414 nan 8.270 nan 0.000 0.433 31 M N 0.652 120.204 119.600 -0.079 0.000 2.149 31 M HA -0.175 4.305 4.480 0.000 0.000 0.261 31 M C 1.928 178.224 176.300 -0.007 0.000 1.064 31 M CA 1.480 56.750 55.300 -0.050 0.000 1.102 31 M CB 0.106 32.650 32.600 -0.094 0.000 1.369 31 M HN 0.043 nan 8.290 nan 0.000 0.408 32 V N -0.324 119.483 119.914 -0.179 0.000 2.307 32 V HA -0.261 3.859 4.120 0.000 0.000 0.245 32 V C 2.235 178.302 176.094 -0.045 0.000 1.045 32 V CA 2.294 64.489 62.300 -0.174 0.000 1.024 32 V CB -0.989 30.609 31.823 -0.375 0.000 0.651 32 V HN 0.510 nan 8.190 nan 0.000 0.449 33 T N -1.345 113.190 114.554 -0.031 0.000 2.720 33 T HA -0.287 4.063 4.350 0.000 0.000 0.268 33 T C 1.393 176.121 174.700 0.047 0.000 1.037 33 T CA 2.130 64.231 62.100 0.002 0.000 1.144 33 T CB -0.387 68.484 68.868 0.004 0.000 0.864 33 T HN 0.705 nan 8.240 nan 0.000 0.444 34 W N 1.862 123.117 121.300 -0.076 0.000 2.317 34 W HA -0.166 4.494 4.660 0.000 0.000 0.318 34 W C 2.534 179.021 176.519 -0.053 0.000 1.227 34 W CA 1.631 58.942 57.345 -0.058 0.000 1.269 34 W CB -0.758 28.668 29.460 -0.058 0.000 1.155 34 W HN 0.258 nan 8.180 nan 0.000 0.484 35 A N 0.838 123.755 122.820 0.161 0.000 1.849 35 A HA -0.159 4.161 4.320 0.000 0.000 0.217 35 A C 2.163 179.663 177.584 -0.140 0.000 1.202 35 A CA 3.223 55.263 52.037 0.004 0.000 0.629 35 A CB -1.793 17.260 19.000 0.089 0.000 0.834 35 A HN 0.554 nan 8.150 nan 0.000 0.447 36 A N -0.876 121.897 122.820 -0.077 0.000 1.881 36 A HA -0.183 4.137 4.320 0.000 0.000 0.219 36 A C 2.247 179.762 177.584 -0.115 0.000 1.215 36 A CA 2.492 54.482 52.037 -0.078 0.000 0.648 36 A CB -1.328 17.642 19.000 -0.051 0.000 0.832 36 A HN 0.636 nan 8.150 nan 0.000 0.455 37 V N -0.629 119.200 119.914 -0.143 0.000 2.626 37 V HA -0.183 3.937 4.120 0.000 0.000 0.252 37 V C 2.492 178.449 176.094 -0.229 0.000 1.067 37 V CA 1.704 63.910 62.300 -0.158 0.000 1.081 37 V CB -0.379 31.359 31.823 -0.142 0.000 0.686 37 V HN 0.391 nan 8.190 nan 0.000 0.468 38 V N -0.388 119.307 119.914 -0.365 0.000 2.453 38 V HA -0.196 3.924 4.120 0.000 0.000 0.247 38 V C 2.073 178.016 176.094 -0.252 0.000 1.048 38 V CA 1.878 63.919 62.300 -0.432 0.000 1.049 38 V CB -0.240 31.099 31.823 -0.806 0.000 0.672 38 V HN 0.439 nan 8.190 nan 0.000 0.457 39 I N -0.668 119.789 120.570 -0.189 0.000 2.133 39 I HA -0.181 3.989 4.170 0.000 0.000 0.238 39 I C 2.370 178.441 176.117 -0.075 0.000 1.074 39 I CA 1.211 62.446 61.300 -0.108 0.000 1.342 39 I CB -0.378 37.576 38.000 -0.078 0.000 1.053 39 I HN 0.113 nan 8.210 nan 0.000 0.404 40 V N 1.277 121.146 119.914 -0.075 0.000 2.231 40 V HA -0.381 3.739 4.120 0.000 0.000 0.250 40 V C 2.676 178.748 176.094 -0.037 0.000 1.058 40 V CA 2.266 64.537 62.300 -0.048 0.000 1.022 40 V CB -1.312 30.482 31.823 -0.048 0.000 0.640 40 V HN 0.546 nan 8.190 nan 0.000 0.445 41 A N -0.380 122.407 122.820 -0.055 0.000 2.076 41 A HA -0.053 4.267 4.320 0.000 0.000 0.220 41 A C 2.337 179.932 177.584 0.019 0.000 1.160 41 A CA 2.035 54.057 52.037 -0.024 0.000 0.653 41 A CB -0.620 18.352 19.000 -0.047 0.000 0.801 41 A HN 0.627 nan 8.150 nan 0.000 0.455 42 A N -0.378 122.435 122.820 -0.012 0.000 1.898 42 A HA 0.100 4.420 4.320 0.000 0.000 0.214 42 A C 2.126 179.757 177.584 0.079 0.000 1.183 42 A CA 1.121 53.171 52.037 0.022 0.000 0.622 42 A CB -0.474 18.502 19.000 -0.041 0.000 0.824 42 A HN 0.439 nan 8.150 nan 0.000 0.444 43 L N -0.205 121.035 121.223 0.029 0.000 1.989 43 L HA -0.228 4.112 4.340 0.000 0.000 0.211 43 L C 2.563 179.460 176.870 0.046 0.000 1.071 43 L CA 1.645 56.504 54.840 0.031 0.000 0.749 43 L CB -0.585 41.477 42.059 0.005 0.000 0.890 43 L HN 0.406 nan 8.230 nan 0.000 0.431 44 I N -0.854 119.737 120.570 0.035 0.000 2.113 44 I HA -0.403 3.767 4.170 0.000 0.000 0.242 44 I C 2.536 178.673 176.117 0.034 0.000 1.064 44 I CA 1.698 63.011 61.300 0.022 0.000 1.320 44 I CB -0.499 37.509 38.000 0.013 0.000 1.028 44 I HN 0.191 nan 8.210 nan 0.000 0.406 45 F N 1.561 121.491 119.950 -0.033 0.000 2.027 45 F HA -0.335 4.192 4.527 0.000 0.000 0.297 45 F C 2.330 178.116 175.800 -0.023 0.000 1.129 45 F CA 1.920 59.903 58.000 -0.028 0.000 1.195 45 F CB -0.603 38.378 39.000 -0.032 0.000 0.960 45 F HN -0.082 nan 8.300 nan 0.000 0.485 46 L N 0.833 122.211 121.223 0.259 0.000 2.034 46 L HA -0.256 4.084 4.340 0.000 0.000 0.217 46 L C 2.594 179.452 176.870 -0.020 0.000 1.077 46 L CA 2.255 57.182 54.840 0.146 0.000 0.769 46 L CB -1.638 40.499 42.059 0.129 0.000 0.890 46 L HN 0.326 nan 8.230 nan 0.000 0.435 47 A N -0.855 121.948 122.820 -0.028 0.000 1.859 47 A HA -0.239 4.081 4.320 0.000 0.000 0.217 47 A C 2.279 179.801 177.584 -0.103 0.000 1.198 47 A CA 2.306 54.313 52.037 -0.050 0.000 0.629 47 A CB -0.992 17.984 19.000 -0.039 0.000 0.830 47 A HN 0.493 nan 8.150 nan 0.000 0.446 48 L N -0.976 120.144 121.223 -0.172 0.000 2.017 48 L HA -0.188 4.152 4.340 0.000 0.000 0.208 48 L C 3.134 179.858 176.870 -0.244 0.000 1.073 48 L CA 1.189 55.901 54.840 -0.212 0.000 0.745 48 L CB -0.661 41.236 42.059 -0.271 0.000 0.894 48 L HN 0.447 nan 8.230 nan 0.000 0.432 49 A N -0.286 122.310 122.820 -0.373 0.000 1.902 49 A HA -0.237 4.083 4.320 0.000 0.000 0.217 49 A C 2.003 179.517 177.584 -0.116 0.000 1.181 49 A CA 2.603 54.474 52.037 -0.277 0.000 0.623 49 A CB -0.467 18.356 19.000 -0.294 0.000 0.818 49 A HN 0.518 nan 8.150 nan 0.000 0.443 50 N N -2.476 116.178 118.700 -0.076 0.000 2.325 50 N HA 0.362 5.102 4.740 0.000 0.000 0.220 50 N C 0.697 176.190 175.510 -0.027 0.000 1.176 50 N CA 0.524 53.556 53.050 -0.031 0.000 0.861 50 N CB 0.233 38.722 38.487 0.004 0.000 1.230 50 N HN 0.438 nan 8.380 nan 0.000 0.479 51 A N 0.000 122.801 122.820 -0.032 0.000 2.254 51 A HA 0.000 4.320 4.320 0.000 0.000 0.244 51 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 51 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 51 A HN 0.000 nan 8.150 nan 0.000 0.486