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 1hgv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFNPSEVAS QVTNYIQAIA AAGVGVLALA IGLSAAWKYA KRFLKG 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 M HA 0.000 4.496 4.480 0.027 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 D N 0.972 121.399 120.400 0.046 0.000 3.608 2 D HA -0.261 4.457 4.640 0.131 0.000 0.152 2 D C 0.436 176.975 176.300 0.398 0.000 0.971 2 D CA 2.359 56.410 54.000 0.085 0.000 1.072 2 D CB -0.212 40.450 40.800 -0.230 0.000 0.507 2 D HN 0.052 8.444 8.370 0.037 0.000 0.520 3 F N 0.747 120.698 119.950 0.003 0.000 2.871 3 F HA 0.222 4.751 4.527 0.003 0.000 0.317 3 F C -0.170 175.633 175.800 0.004 0.000 1.193 3 F CA -1.375 56.627 58.000 0.003 0.000 1.311 3 F CB -2.216 36.786 39.000 0.004 0.000 1.380 3 F HN 0.190 8.564 8.300 0.123 0.000 0.557 4 N N 0.364 119.164 118.700 0.166 0.000 2.419 4 N HA 0.316 5.111 4.740 0.092 0.000 0.216 4 N C -1.152 174.397 175.510 0.064 0.000 1.118 4 N CA 0.795 53.900 53.050 0.092 0.000 0.850 4 N CB 0.543 39.067 38.487 0.061 0.000 1.292 4 N HN -0.404 8.007 8.380 0.168 0.069 0.467 5 P HA 0.094 4.532 4.420 0.030 0.000 0.249 5 P C 0.574 177.891 177.300 0.028 0.000 1.241 5 P CA 0.661 63.784 63.100 0.038 0.000 0.781 5 P CB -0.514 31.207 31.700 0.035 0.000 1.088 6 S N -0.085 115.635 115.700 0.034 0.000 2.436 6 S HA -0.215 4.257 4.470 0.003 0.000 0.228 6 S C 1.443 176.055 174.600 0.020 0.000 1.014 6 S CA 3.468 61.677 58.200 0.016 0.000 0.950 6 S CB -0.260 62.946 63.200 0.010 0.000 0.784 6 S HN 0.165 8.387 8.310 0.053 0.119 0.504 7 E N 1.926 122.144 120.200 0.030 0.000 2.106 7 E HA -0.269 4.102 4.350 0.036 0.000 0.192 7 E C 2.162 178.781 176.600 0.032 0.000 0.984 7 E CA 3.072 59.493 56.400 0.035 0.000 0.806 7 E CB -0.219 29.505 29.700 0.039 0.000 0.750 7 E HN -0.827 7.526 8.360 0.037 0.029 0.458 8 V N -1.147 118.779 119.914 0.020 0.000 2.490 8 V HA -0.332 3.789 4.120 0.003 0.000 0.250 8 V C 1.745 177.842 176.094 0.005 0.000 1.061 8 V CA 3.437 65.740 62.300 0.005 0.000 1.064 8 V CB -1.063 30.757 31.823 -0.004 0.000 0.670 8 V HN 0.009 8.211 8.190 0.020 0.000 0.461 9 A N -0.807 122.019 122.820 0.009 0.000 1.854 9 A HA -0.220 4.101 4.320 0.002 0.000 0.214 9 A C 2.104 179.700 177.584 0.020 0.000 1.192 9 A CA 2.936 54.978 52.037 0.007 0.000 0.611 9 A CB -0.325 18.676 19.000 0.001 0.000 0.832 9 A HN -0.542 7.499 8.150 0.011 0.116 0.442 10 S N -1.262 114.453 115.700 0.026 0.000 2.348 10 S HA -0.262 4.225 4.470 0.029 0.000 0.219 10 S C 2.459 177.099 174.600 0.066 0.000 1.033 10 S CA 3.882 62.103 58.200 0.036 0.000 0.974 10 S CB -0.234 62.983 63.200 0.028 0.000 0.868 10 S HN 0.245 8.378 8.310 0.023 0.191 0.459 11 Q N 0.452 120.302 119.800 0.082 0.000 2.061 11 Q HA -0.274 4.148 4.340 0.135 0.000 0.204 11 Q C 2.256 178.418 176.000 0.270 0.000 0.984 11 Q CA 3.076 58.969 55.803 0.150 0.000 0.846 11 Q CB 0.116 28.939 28.738 0.140 0.000 0.902 11 Q HN 0.486 8.662 8.270 0.063 0.131 0.421 12 V N -2.479 117.520 119.914 0.141 0.000 2.346 12 V HA -0.209 3.919 4.120 0.014 0.000 0.244 12 V C 2.486 178.651 176.094 0.117 0.000 1.037 12 V CA 2.818 65.152 62.300 0.057 0.000 1.029 12 V CB -0.176 31.583 31.823 -0.107 0.000 0.663 12 V HN -0.617 7.616 8.190 0.072 0.000 0.454 13 T N 3.013 117.611 114.554 0.074 0.000 2.635 13 T HA -0.435 3.937 4.350 0.037 0.000 0.267 13 T C 1.899 176.654 174.700 0.091 0.000 1.040 13 T CA 4.760 66.895 62.100 0.059 0.000 1.156 13 T CB -0.534 68.356 68.868 0.037 0.000 0.863 13 T HN -0.534 7.738 8.240 0.053 0.000 0.430 14 N N 0.724 119.485 118.700 0.102 0.000 2.258 14 N HA -0.296 4.479 4.740 0.059 0.000 0.187 14 N C 1.676 177.259 175.510 0.121 0.000 1.012 14 N CA 2.810 55.912 53.050 0.086 0.000 0.870 14 N CB -0.226 38.293 38.487 0.053 0.000 0.977 14 N HN -0.573 7.869 8.380 0.098 -0.003 0.434 15 Y N -1.020 119.279 120.300 -0.001 0.000 2.151 15 Y HA -0.363 4.187 4.550 -0.001 0.000 0.284 15 Y C 1.899 177.798 175.900 -0.001 0.000 1.166 15 Y CA 3.276 61.375 58.100 -0.001 0.000 1.163 15 Y CB 0.003 38.463 38.460 -0.001 0.000 0.974 15 Y HN -0.273 8.048 8.280 0.379 0.187 0.511 16 I N -3.716 116.959 120.570 0.175 0.000 2.546 16 I HA -0.310 3.914 4.170 0.090 0.000 0.255 16 I C 1.751 177.900 176.117 0.052 0.000 1.163 16 I CA 0.798 62.152 61.300 0.089 0.000 1.457 16 I CB -0.916 37.120 38.000 0.061 0.000 1.092 16 I HN -0.704 7.617 8.210 0.185 0.000 0.434 17 Q N -0.286 119.541 119.800 0.045 0.000 2.077 17 Q HA -0.407 3.947 4.340 0.024 0.000 0.206 17 Q C 2.159 178.168 176.000 0.015 0.000 0.989 17 Q CA 3.710 59.529 55.803 0.025 0.000 0.853 17 Q CB -0.581 28.170 28.738 0.021 0.000 0.907 17 Q HN -0.390 7.916 8.270 0.059 0.000 0.418 18 A N -2.210 120.615 122.820 0.009 0.000 2.016 18 A HA -0.114 4.207 4.320 0.002 0.000 0.217 18 A C 1.672 179.260 177.584 0.007 0.000 1.162 18 A CA 2.277 54.315 52.037 0.002 0.000 0.662 18 A CB -0.692 18.302 19.000 -0.010 0.000 0.812 18 A HN 0.086 8.242 8.150 0.009 0.000 0.450 19 I N -2.249 118.331 120.570 0.017 0.000 2.353 19 I HA -0.377 3.803 4.170 0.017 0.000 0.248 19 I C 1.452 177.581 176.117 0.020 0.000 1.119 19 I CA 2.506 63.820 61.300 0.023 0.000 1.417 19 I CB -0.098 37.929 38.000 0.045 0.000 1.078 19 I HN -0.373 7.723 8.210 0.022 0.128 0.421 20 A N -1.427 121.404 122.820 0.019 0.000 1.874 20 A HA -0.199 4.130 4.320 0.014 0.000 0.214 20 A C 1.434 179.024 177.584 0.010 0.000 1.189 20 A CA 2.965 55.011 52.037 0.014 0.000 0.615 20 A CB -0.693 18.316 19.000 0.014 0.000 0.830 20 A HN 0.535 8.607 8.150 0.022 0.091 0.443 21 A N -2.404 120.421 122.820 0.009 0.000 2.032 21 A HA -0.331 3.993 4.320 0.006 0.000 0.221 21 A C 1.722 179.309 177.584 0.006 0.000 1.165 21 A CA 2.840 54.881 52.037 0.007 0.000 0.645 21 A CB -0.894 18.110 19.000 0.006 0.000 0.807 21 A HN -0.216 7.941 8.150 0.010 0.000 0.453 22 A N -3.506 119.318 122.820 0.007 0.000 2.016 22 A HA -0.085 4.237 4.320 0.004 0.000 0.217 22 A C 1.780 179.368 177.584 0.006 0.000 1.162 22 A CA 2.075 54.115 52.037 0.006 0.000 0.662 22 A CB -0.624 18.380 19.000 0.006 0.000 0.812 22 A HN -0.335 7.758 8.150 0.008 0.062 0.450 23 G N -1.069 107.735 108.800 0.007 0.000 2.395 23 G HA2 -0.111 3.853 3.960 0.006 0.000 0.214 23 G HA3 -0.111 3.852 3.960 0.005 0.000 0.214 23 G C 1.749 176.651 174.900 0.003 0.000 1.177 23 G CA 1.510 46.613 45.100 0.005 0.000 0.794 23 G HN -0.240 7.871 8.290 0.008 0.184 0.532 24 V N 3.181 123.097 119.914 0.003 0.000 2.469 24 V HA -0.405 3.716 4.120 0.001 0.000 0.251 24 V C 1.823 177.918 176.094 0.002 0.000 1.064 24 V CA 2.964 65.265 62.300 0.002 0.000 1.066 24 V CB -0.817 31.009 31.823 0.004 0.000 0.667 24 V HN 0.246 8.439 8.190 0.005 0.000 0.461 25 G N -1.778 107.023 108.800 0.003 0.000 2.485 25 G HA2 -0.274 3.688 3.960 0.003 0.000 0.221 25 G HA3 -0.274 3.689 3.960 0.004 0.000 0.221 25 G C 1.672 176.573 174.900 0.002 0.000 1.115 25 G CA 2.252 47.354 45.100 0.003 0.000 0.751 25 G HN -0.410 7.866 8.290 0.003 0.016 0.567 26 V N 1.623 121.537 119.914 -0.000 0.000 2.488 26 V HA -0.215 3.903 4.120 -0.002 0.000 0.246 26 V C 1.502 177.592 176.094 -0.006 0.000 1.046 26 V CA 2.330 64.628 62.300 -0.003 0.000 1.053 26 V CB -0.406 31.415 31.823 -0.003 0.000 0.679 26 V HN -0.157 7.871 8.190 0.001 0.163 0.458 27 L N -0.405 120.815 121.223 -0.006 0.000 2.240 27 L HA -0.248 4.122 4.340 -0.014 -0.039 0.211 27 L C 1.781 178.646 176.870 -0.008 0.000 1.106 27 L CA 2.315 57.149 54.840 -0.010 0.000 0.793 27 L CB -1.626 40.428 42.059 -0.009 0.000 0.927 27 L HN -0.517 7.613 8.230 -0.004 0.097 0.446 28 A N 0.036 122.854 122.820 -0.003 0.000 1.917 28 A HA -0.346 3.975 4.320 0.002 0.000 0.219 28 A C 2.140 179.723 177.584 -0.002 0.000 1.182 28 A CA 3.465 55.502 52.037 0.001 0.000 0.633 28 A CB -0.870 18.134 19.000 0.007 0.000 0.819 28 A HN -0.277 7.873 8.150 -0.001 0.000 0.448 29 L N -3.610 117.611 121.223 -0.003 0.000 2.240 29 L HA -0.217 4.122 4.340 -0.002 0.000 0.211 29 L C 1.971 178.831 176.870 -0.017 0.000 1.106 29 L CA 2.478 57.315 54.840 -0.005 0.000 0.793 29 L CB -0.164 41.895 42.059 -0.000 0.000 0.927 29 L HN -0.539 7.697 8.230 -0.002 -0.007 0.446 30 A N 0.125 122.932 122.820 -0.021 0.000 2.016 30 A HA -0.165 4.133 4.320 -0.036 0.000 0.217 30 A C 2.134 179.692 177.584 -0.044 0.000 1.162 30 A CA 2.915 54.933 52.037 -0.032 0.000 0.662 30 A CB -0.729 18.254 19.000 -0.028 0.000 0.812 30 A HN -0.203 7.698 8.150 -0.016 0.239 0.450 31 I N -3.050 117.497 120.570 -0.039 0.000 2.333 31 I HA -0.249 3.891 4.170 -0.049 0.000 0.246 31 I C 2.470 178.539 176.117 -0.081 0.000 1.106 31 I CA 0.238 61.509 61.300 -0.049 0.000 1.411 31 I CB -1.204 36.778 38.000 -0.030 0.000 1.082 31 I HN 0.673 8.754 8.210 -0.028 0.112 0.420 32 G N -0.661 108.094 108.800 -0.074 0.000 2.408 32 G HA2 -0.224 3.696 3.960 -0.066 0.000 0.215 32 G HA3 -0.224 3.625 3.960 -0.186 0.000 0.215 32 G C 1.228 176.053 174.900 -0.124 0.000 1.156 32 G CA 1.719 46.751 45.100 -0.115 0.000 0.793 32 G HN -0.638 7.624 8.290 -0.046 0.000 0.535 33 L N 0.461 121.643 121.223 -0.070 0.000 2.013 33 L HA -0.354 3.981 4.340 -0.008 0.000 0.212 33 L C 2.128 178.945 176.870 -0.088 0.000 1.073 33 L CA 2.842 57.651 54.840 -0.052 0.000 0.753 33 L CB -0.944 41.085 42.059 -0.051 0.000 0.890 33 L HN -0.675 7.521 8.230 -0.056 0.000 0.432 34 S N -1.989 113.640 115.700 -0.119 0.000 2.406 34 S HA -0.279 4.087 4.470 -0.174 0.000 0.228 34 S C 1.843 176.370 174.600 -0.120 0.000 1.020 34 S CA 3.391 61.513 58.200 -0.130 0.000 0.965 34 S CB -0.187 62.944 63.200 -0.115 0.000 0.798 34 S HN -0.498 7.748 8.310 -0.108 0.000 0.488 35 A N 0.939 123.644 122.820 -0.191 0.000 2.024 35 A HA -0.234 3.869 4.320 -0.362 0.000 0.220 35 A C 1.762 179.030 177.584 -0.527 0.000 1.164 35 A CA 2.727 54.522 52.037 -0.403 0.000 0.643 35 A CB -1.075 17.663 19.000 -0.437 0.000 0.806 35 A HN -0.389 7.602 8.150 -0.160 0.064 0.451 36 A N -1.082 121.634 122.820 -0.173 0.000 1.873 36 A HA -0.141 4.173 4.320 -0.011 0.000 0.215 36 A C 1.758 179.520 177.584 0.297 0.000 1.186 36 A CA 2.899 54.973 52.037 0.062 0.000 0.616 36 A CB -0.815 18.299 19.000 0.189 0.000 0.823 36 A HN 0.616 8.500 8.150 -0.111 0.199 0.442 37 W N -2.452 118.840 121.300 -0.013 0.000 2.518 37 W HA -0.180 4.523 4.660 0.072 0.000 0.273 37 W C 2.035 178.607 176.519 0.089 0.000 1.247 37 W CA 1.284 58.656 57.345 0.044 0.000 1.288 37 W CB -0.590 28.885 29.460 0.024 0.000 1.107 37 W HN -0.702 7.727 8.180 0.415 0.000 0.586 38 K N -0.073 120.469 120.400 0.236 0.000 2.113 38 K HA -0.442 4.003 4.320 0.207 0.000 0.208 38 K C 2.660 179.519 176.600 0.431 0.000 1.047 38 K CA 3.651 60.071 56.287 0.222 0.000 0.928 38 K CB -0.454 32.105 32.500 0.099 0.000 0.716 38 K HN 0.045 8.358 8.250 0.136 0.018 0.446 39 Y N -2.084 118.353 120.300 0.229 0.000 2.286 39 Y HA -0.241 4.563 4.550 0.424 0.000 0.293 39 Y C 2.072 178.144 175.900 0.286 0.000 1.124 39 Y CA 0.462 58.725 58.100 0.272 0.000 1.178 39 Y CB -0.862 37.676 38.460 0.130 0.000 1.010 39 Y HN -0.623 7.711 8.280 0.289 0.119 0.536 40 A N -0.852 122.154 122.820 0.310 0.000 1.873 40 A HA -0.277 4.098 4.320 0.092 0.000 0.215 40 A C 1.945 179.671 177.584 0.238 0.000 1.186 40 A CA 2.726 54.857 52.037 0.156 0.000 0.616 40 A CB -0.600 18.372 19.000 -0.047 0.000 0.823 40 A HN -0.434 7.798 8.150 0.297 0.097 0.442 41 K N -3.020 117.514 120.400 0.224 0.000 2.211 41 K HA -0.246 4.153 4.320 0.131 0.000 0.203 41 K C 2.438 179.133 176.600 0.160 0.000 1.050 41 K CA 2.596 58.988 56.287 0.175 0.000 0.945 41 K CB -0.065 32.533 32.500 0.163 0.000 0.732 41 K HN -0.219 8.175 8.250 0.239 0.000 0.451 42 R N -2.348 118.286 120.500 0.225 0.000 2.120 42 R HA -0.245 4.071 4.340 -0.039 0.000 0.234 42 R C 2.197 178.270 176.300 -0.378 0.000 1.123 42 R CA 2.155 58.233 56.100 -0.038 0.000 0.975 42 R CB -0.409 29.875 30.300 -0.028 0.000 0.866 42 R HN -0.410 7.960 8.270 0.366 0.119 0.446 43 F N -3.284 116.682 119.950 0.028 0.000 2.367 43 F HA -0.090 4.435 4.527 -0.003 0.000 0.298 43 F C 1.681 177.483 175.800 0.003 0.000 1.094 43 F CA 1.678 59.680 58.000 0.004 0.000 1.409 43 F CB -0.491 38.503 39.000 -0.009 0.000 1.064 43 F HN -0.842 7.769 8.300 0.560 0.025 0.528 44 L N -0.706 120.571 121.223 0.090 0.000 2.017 44 L HA -0.331 4.046 4.340 0.062 0.000 0.208 44 L C 1.649 178.528 176.870 0.015 0.000 1.073 44 L CA 2.356 57.227 54.840 0.052 0.000 0.745 44 L CB -0.605 41.483 42.059 0.048 0.000 0.894 44 L HN -0.691 7.493 8.230 0.119 0.117 0.432 45 K N -1.173 119.223 120.400 -0.007 0.000 2.044 45 K HA -0.184 4.135 4.320 -0.001 0.000 0.210 45 K C 1.256 177.846 176.600 -0.017 0.000 1.049 45 K CA 0.691 56.971 56.287 -0.013 0.000 0.927 45 K CB -0.804 31.683 32.500 -0.022 0.000 0.713 45 K HN -0.026 8.218 8.250 -0.011 0.000 0.443 46 G N 0.000 108.781 108.800 -0.031 0.000 5.446 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 46 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 46 G HN 0.000 8.260 8.290 -0.051 0.000 0.925