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 1ovv_1_A DATA FIRST_RESID 1 DATA SEQUENCE DYLRELLKLE LQAIKQYREA LEYVKLPVLA KILEDEEKHI EWLETILG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.296 176.300 -0.006 0.000 2.045 1 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 1 D CB 0.000 40.854 40.800 0.089 0.000 0.688 2 Y N 1.605 121.914 120.300 0.014 0.000 2.207 2 Y HA -0.007 4.543 4.550 -0.000 0.000 0.287 2 Y C 1.944 177.856 175.900 0.020 0.000 1.156 2 Y CA 1.003 59.112 58.100 0.015 0.000 1.182 2 Y CB -0.824 37.643 38.460 0.012 0.000 0.979 2 Y HN 0.011 nan 8.280 nan 0.000 0.521 3 L N 0.264 120.882 121.223 -1.009 0.000 2.056 3 L HA -0.131 4.208 4.340 -0.002 0.000 0.207 3 L C 2.889 179.612 176.870 -0.246 0.000 1.078 3 L CA 1.389 55.865 54.840 -0.607 0.000 0.749 3 L CB -0.538 41.125 42.059 -0.660 0.000 0.901 3 L HN 0.149 nan 8.230 nan 0.000 0.433 4 R N -0.181 120.192 120.500 -0.211 0.000 2.127 4 R HA -0.153 4.186 4.340 -0.002 0.000 0.238 4 R C 2.148 178.421 176.300 -0.044 0.000 1.134 4 R CA 1.139 57.183 56.100 -0.093 0.000 0.975 4 R CB -0.048 30.213 30.300 -0.064 0.000 0.865 4 R HN 0.342 nan 8.270 nan 0.000 0.447 5 E N 0.368 120.552 120.200 -0.026 0.000 2.216 5 E HA -0.090 4.259 4.350 -0.002 0.000 0.192 5 E C 1.950 178.561 176.600 0.019 0.000 0.988 5 E CA 0.704 57.112 56.400 0.012 0.000 0.834 5 E CB 0.061 29.784 29.700 0.039 0.000 0.772 5 E HN 0.407 nan 8.360 nan 0.000 0.479 6 L N 0.224 121.456 121.223 0.015 0.000 2.313 6 L HA -0.022 4.317 4.340 -0.002 0.000 0.214 6 L C 2.220 179.106 176.870 0.026 0.000 1.119 6 L CA 0.249 55.107 54.840 0.031 0.000 0.809 6 L CB -0.432 41.649 42.059 0.037 0.000 0.933 6 L HN 0.107 nan 8.230 nan 0.000 0.449 7 L N 0.199 121.424 121.223 0.003 0.000 2.376 7 L HA -0.094 4.244 4.340 -0.002 0.000 0.219 7 L C 2.099 178.978 176.870 0.015 0.000 1.133 7 L CA 1.669 56.515 54.840 0.010 0.000 0.816 7 L CB -0.517 41.536 42.059 -0.009 0.000 0.933 7 L HN 0.127 nan 8.230 nan 0.000 0.449 8 K N -1.696 118.713 120.400 0.015 0.000 2.335 8 K HA 0.140 4.459 4.320 -0.002 0.000 0.195 8 K C 1.914 178.529 176.600 0.025 0.000 1.058 8 K CA 0.145 56.442 56.287 0.016 0.000 0.988 8 K CB 0.286 32.792 32.500 0.011 0.000 0.880 8 K HN 0.245 nan 8.250 nan 0.000 0.513 9 L N 1.443 122.685 121.223 0.032 0.000 2.027 9 L HA -0.164 4.175 4.340 -0.002 0.000 0.206 9 L C 2.266 179.169 176.870 0.056 0.000 1.074 9 L CA 1.224 56.088 54.840 0.039 0.000 0.745 9 L CB -0.126 41.960 42.059 0.045 0.000 0.898 9 L HN 0.202 nan 8.230 nan 0.000 0.433 10 E N 0.125 120.364 120.200 0.066 0.000 2.038 10 E HA -0.256 4.093 4.350 -0.002 0.000 0.195 10 E C 2.315 178.953 176.600 0.062 0.000 1.000 10 E CA 1.164 57.616 56.400 0.087 0.000 0.803 10 E CB -0.403 29.355 29.700 0.097 0.000 0.750 10 E HN 0.453 nan 8.360 nan 0.000 0.448 11 L N 0.621 121.867 121.223 0.038 0.000 2.034 11 L HA -0.305 4.034 4.340 -0.002 0.000 0.217 11 L C 2.843 179.730 176.870 0.029 0.000 1.077 11 L CA 1.960 56.815 54.840 0.025 0.000 0.769 11 L CB -0.519 41.549 42.059 0.016 0.000 0.890 11 L HN 0.272 nan 8.230 nan 0.000 0.435 12 Q N -0.586 119.231 119.800 0.029 0.000 2.167 12 Q HA -0.171 4.168 4.340 -0.002 0.000 0.202 12 Q C 2.168 178.182 176.000 0.024 0.000 0.970 12 Q CA 1.390 57.203 55.803 0.017 0.000 0.855 12 Q CB 0.035 28.779 28.738 0.009 0.000 0.911 12 Q HN 0.518 nan 8.270 nan 0.000 0.438 13 A N 0.831 123.688 122.820 0.062 0.000 1.930 13 A HA -0.128 4.191 4.320 -0.002 0.000 0.217 13 A C 1.983 179.679 177.584 0.187 0.000 1.175 13 A CA 1.045 53.156 52.037 0.123 0.000 0.627 13 A CB -0.553 18.574 19.000 0.211 0.000 0.815 13 A HN 0.485 nan 8.150 nan 0.000 0.443 14 I N -0.059 120.585 120.570 0.124 0.000 2.226 14 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 14 I C 2.599 178.766 176.117 0.084 0.000 1.100 14 I CA 2.017 63.379 61.300 0.103 0.000 1.374 14 I CB -0.358 37.666 38.000 0.039 0.000 1.057 14 I HN 0.506 nan 8.210 nan 0.000 0.413 15 K N 1.131 121.557 120.400 0.043 0.000 2.217 15 K HA -0.174 4.145 4.320 -0.002 0.000 0.202 15 K C 1.882 178.491 176.600 0.014 0.000 1.051 15 K CA 1.215 57.516 56.287 0.023 0.000 0.952 15 K CB 0.042 32.546 32.500 0.006 0.000 0.736 15 K HN 0.422 nan 8.250 nan 0.000 0.453 16 Q N -0.782 119.009 119.800 -0.014 0.000 2.163 16 Q HA -0.072 4.267 4.340 -0.002 0.000 0.198 16 Q C 1.613 177.571 176.000 -0.069 0.000 0.954 16 Q CA 1.109 56.864 55.803 -0.079 0.000 0.851 16 Q CB -0.012 28.622 28.738 -0.173 0.000 0.928 16 Q HN 0.403 nan 8.270 nan 0.000 0.459 17 Y N 0.484 120.787 120.300 0.004 0.000 2.373 17 Y HA -0.073 4.473 4.550 -0.006 0.000 0.293 17 Y C 2.432 178.335 175.900 0.005 0.000 1.129 17 Y CA 0.594 58.697 58.100 0.005 0.000 1.226 17 Y CB 0.223 38.679 38.460 -0.008 0.000 1.000 17 Y HN 0.016 nan 8.280 nan 0.000 0.549 18 R N 0.569 121.156 120.500 0.146 0.000 2.070 18 R HA -0.189 4.150 4.340 -0.002 0.000 0.232 18 R C 1.981 178.323 176.300 0.071 0.000 1.138 18 R CA 2.079 58.230 56.100 0.085 0.000 0.936 18 R CB -0.312 30.020 30.300 0.052 0.000 0.839 18 R HN 0.461 nan 8.270 nan 0.000 0.429 19 E N 0.134 120.365 120.200 0.051 0.000 2.058 19 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 19 E C 1.950 178.603 176.600 0.088 0.000 0.997 19 E CA 1.424 57.852 56.400 0.047 0.000 0.801 19 E CB -0.180 29.527 29.700 0.013 0.000 0.746 19 E HN 0.369 nan 8.360 nan 0.000 0.450 20 A N 1.416 124.290 122.820 0.091 0.000 1.930 20 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 20 A C 2.188 179.860 177.584 0.147 0.000 1.175 20 A CA 0.731 52.853 52.037 0.142 0.000 0.627 20 A CB -0.608 18.453 19.000 0.102 0.000 0.815 20 A HN 0.223 nan 8.150 nan 0.000 0.443 21 L N -0.544 120.750 121.223 0.119 0.000 2.043 21 L HA -0.250 4.089 4.340 -0.002 0.000 0.212 21 L C 2.538 179.450 176.870 0.069 0.000 1.075 21 L CA 2.293 57.181 54.840 0.079 0.000 0.752 21 L CB -0.347 41.751 42.059 0.064 0.000 0.891 21 L HN 0.588 nan 8.230 nan 0.000 0.432 22 E N -1.410 118.843 120.200 0.089 0.000 2.265 22 E HA -0.281 4.068 4.350 -0.002 0.000 0.196 22 E C 1.664 178.334 176.600 0.118 0.000 0.996 22 E CA 1.402 57.851 56.400 0.082 0.000 0.832 22 E CB 0.048 29.793 29.700 0.076 0.000 0.756 22 E HN 0.657 nan 8.360 nan 0.000 0.491 23 Y N -1.416 118.889 120.300 0.009 0.000 2.483 23 Y HA 0.124 4.670 4.550 -0.005 0.000 0.258 23 Y C 1.176 177.080 175.900 0.007 0.000 1.083 23 Y CA 0.457 58.560 58.100 0.006 0.000 1.283 23 Y CB 0.789 39.250 38.460 0.002 0.000 1.178 23 Y HN -0.016 nan 8.280 nan 0.000 0.515 24 V N -2.945 116.824 119.914 -0.241 0.000 3.451 24 V HA 0.375 4.494 4.120 -0.002 0.000 0.288 24 V C 0.462 176.473 176.094 -0.139 0.000 1.502 24 V CA 0.023 62.126 62.300 -0.329 0.000 1.026 24 V CB 0.036 31.688 31.823 -0.285 0.000 0.840 24 V HN 0.087 nan 8.190 nan 0.000 0.437 25 K N 0.374 120.734 120.400 -0.065 0.000 2.975 25 K HA -0.201 4.118 4.320 -0.002 0.000 0.257 25 K C -0.379 176.200 176.600 -0.036 0.000 1.005 25 K CA 0.881 57.144 56.287 -0.040 0.000 0.738 25 K CB -2.533 29.937 32.500 -0.050 0.000 1.236 25 K HN 0.527 nan 8.250 nan 0.000 0.483 26 L N 0.812 122.020 121.223 -0.025 0.000 2.385 26 L HA 0.130 4.469 4.340 -0.002 0.000 0.281 26 L C -0.946 175.917 176.870 -0.011 0.000 1.106 26 L CA -1.542 53.288 54.840 -0.017 0.000 0.856 26 L CB 0.248 42.304 42.059 -0.005 0.000 1.186 26 L HN -0.007 nan 8.230 nan 0.000 0.453 27 P HA -0.309 nan 4.420 nan 0.000 0.222 27 P C 1.878 179.164 177.300 -0.024 0.000 1.159 27 P CA 1.258 64.345 63.100 -0.021 0.000 0.920 27 P CB 0.197 31.885 31.700 -0.020 0.000 0.793 28 V N -0.539 119.364 119.914 -0.018 0.000 2.392 28 V HA -0.241 3.878 4.120 -0.002 0.000 0.249 28 V C 2.396 178.466 176.094 -0.038 0.000 1.059 28 V CA 1.683 63.968 62.300 -0.024 0.000 1.051 28 V CB -1.155 30.662 31.823 -0.010 0.000 0.658 28 V HN 0.019 nan 8.190 nan 0.000 0.455 29 L N -0.115 121.105 121.223 -0.006 0.000 2.187 29 L HA -0.158 4.181 4.340 -0.002 0.000 0.213 29 L C 2.739 179.555 176.870 -0.090 0.000 1.100 29 L CA 1.427 56.262 54.840 -0.009 0.000 0.765 29 L CB -1.109 41.024 42.059 0.124 0.000 0.904 29 L HN 0.435 nan 8.230 nan 0.000 0.437 30 A N 0.249 123.035 122.820 -0.057 0.000 1.865 30 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 30 A C 2.464 179.981 177.584 -0.111 0.000 1.191 30 A CA 1.809 53.804 52.037 -0.069 0.000 0.623 30 A CB -0.462 18.510 19.000 -0.047 0.000 0.826 30 A HN 0.165 nan 8.150 nan 0.000 0.444 31 K N -0.198 120.139 120.400 -0.105 0.000 2.097 31 K HA -0.038 4.281 4.320 -0.002 0.000 0.206 31 K C 1.805 178.295 176.600 -0.182 0.000 1.049 31 K CA 1.385 57.602 56.287 -0.118 0.000 0.933 31 K CB -0.491 31.961 32.500 -0.080 0.000 0.717 31 K HN 0.559 nan 8.250 nan 0.000 0.442 32 I N 0.906 121.328 120.570 -0.248 0.000 2.202 32 I HA -0.286 3.883 4.170 -0.002 0.000 0.242 32 I C 2.243 178.097 176.117 -0.437 0.000 1.091 32 I CA 0.432 61.516 61.300 -0.360 0.000 1.368 32 I CB -0.317 37.352 38.000 -0.551 0.000 1.058 32 I HN 0.067 nan 8.210 nan 0.000 0.410 33 L N 1.539 122.491 121.223 -0.453 0.000 2.034 33 L HA -0.304 4.035 4.340 -0.002 0.000 0.217 33 L C 2.428 179.141 176.870 -0.263 0.000 1.077 33 L CA 2.526 57.175 54.840 -0.318 0.000 0.769 33 L CB -0.933 41.026 42.059 -0.167 0.000 0.890 33 L HN 0.533 nan 8.230 nan 0.000 0.435 34 E N -1.922 118.136 120.200 -0.237 0.000 2.285 34 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 34 E C 1.415 177.824 176.600 -0.317 0.000 0.997 34 E CA 0.988 57.255 56.400 -0.221 0.000 0.845 34 E CB -0.275 29.327 29.700 -0.162 0.000 0.782 34 E HN 0.523 nan 8.360 nan 0.000 0.491 35 D N 1.131 121.307 120.400 -0.373 0.000 2.269 35 D HA -0.108 4.531 4.640 -0.002 0.000 0.208 35 D C 1.267 176.951 176.300 -1.027 0.000 0.963 35 D CA 0.757 54.419 54.000 -0.564 0.000 0.864 35 D CB 0.095 40.676 40.800 -0.365 0.000 0.936 35 D HN 0.381 nan 8.370 nan 0.000 0.505 36 E N 0.263 120.077 120.200 -0.643 0.000 2.452 36 E HA 0.019 4.368 4.350 -0.002 0.000 0.197 36 E C 1.438 177.840 176.600 -0.331 0.000 1.022 36 E CA 0.116 56.221 56.400 -0.491 0.000 0.890 36 E CB 0.168 29.771 29.700 -0.162 0.000 0.918 36 E HN 0.452 nan 8.360 nan 0.000 0.496 37 E N 1.429 121.428 120.200 -0.335 0.000 2.122 37 E HA -0.085 4.264 4.350 -0.002 0.000 0.190 37 E C 2.010 178.421 176.600 -0.316 0.000 0.977 37 E CA 0.595 56.851 56.400 -0.240 0.000 0.820 37 E CB 0.118 29.702 29.700 -0.194 0.000 0.770 37 E HN 0.039 nan 8.360 nan 0.000 0.462 38 K N 0.797 120.899 120.400 -0.498 0.000 2.002 38 K HA -0.188 4.130 4.320 -0.002 0.000 0.209 38 K C 1.903 178.001 176.600 -0.836 0.000 1.048 38 K CA 1.638 57.477 56.287 -0.747 0.000 0.930 38 K CB -0.142 31.787 32.500 -0.952 0.000 0.714 38 K HN 0.236 nan 8.250 nan 0.000 0.438 39 H N 0.454 119.150 119.070 -0.624 0.000 2.353 39 H HA -0.156 4.400 4.556 0.000 0.000 0.298 39 H C 2.139 177.366 175.328 -0.169 0.000 1.103 39 H CA 1.334 57.166 56.048 -0.359 0.000 1.293 39 H CB -0.066 29.613 29.762 -0.137 0.000 1.372 39 H HN 0.169 nan 8.280 nan 0.000 0.501 40 I N 1.432 121.960 120.570 -0.070 0.000 2.087 40 I HA -0.305 3.864 4.170 -0.002 0.000 0.240 40 I C 2.158 178.267 176.117 -0.014 0.000 1.054 40 I CA 1.778 63.059 61.300 -0.032 0.000 1.311 40 I CB -0.864 37.096 38.000 -0.067 0.000 1.024 40 I HN 0.464 nan 8.210 nan 0.000 0.402 41 E N -0.242 119.909 120.200 -0.082 0.000 2.110 41 E HA -0.236 4.112 4.350 -0.002 0.000 0.193 41 E C 2.143 178.838 176.600 0.158 0.000 0.988 41 E CA 1.294 57.699 56.400 0.009 0.000 0.804 41 E CB -0.214 29.479 29.700 -0.013 0.000 0.745 41 E HN 0.491 nan 8.360 nan 0.000 0.458 42 W N 1.145 122.467 121.300 0.037 0.000 2.335 42 W HA -0.121 4.541 4.660 0.004 0.000 0.311 42 W C 2.134 178.665 176.519 0.020 0.000 1.213 42 W CA 0.638 58.004 57.345 0.035 0.000 1.274 42 W CB -1.185 28.309 29.460 0.057 0.000 1.148 42 W HN 0.095 nan 8.180 nan 0.000 0.498 43 L N 0.008 121.386 121.223 0.259 0.000 2.012 43 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 43 L C 2.354 179.273 176.870 0.081 0.000 1.073 43 L CA 1.673 56.592 54.840 0.131 0.000 0.748 43 L CB -1.010 41.101 42.059 0.086 0.000 0.891 43 L HN 0.021 nan 8.230 nan 0.000 0.431 44 E N -0.431 119.814 120.200 0.075 0.000 2.077 44 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 44 E C 2.127 178.755 176.600 0.046 0.000 0.989 44 E CA 1.827 58.252 56.400 0.043 0.000 0.800 44 E CB -0.153 29.566 29.700 0.032 0.000 0.746 44 E HN 0.539 nan 8.360 nan 0.000 0.452 45 T N 1.629 116.227 114.554 0.074 0.000 2.684 45 T HA -0.156 4.193 4.350 -0.002 0.000 0.267 45 T C 2.046 176.771 174.700 0.042 0.000 1.036 45 T CA 1.137 63.273 62.100 0.061 0.000 1.148 45 T CB -0.302 68.617 68.868 0.085 0.000 0.863 45 T HN 0.125 nan 8.240 nan 0.000 0.436 46 I N 0.363 120.963 120.570 0.049 0.000 2.286 46 I HA -0.043 4.126 4.170 -0.002 0.000 0.248 46 I C 1.725 177.844 176.117 0.002 0.000 1.115 46 I CA 0.759 62.072 61.300 0.022 0.000 1.392 46 I CB -0.456 37.556 38.000 0.019 0.000 1.065 46 I HN 0.171 nan 8.210 nan 0.000 0.418 47 L N 0.001 121.224 121.223 -0.001 0.000 2.859 47 L HA 0.270 4.608 4.340 -0.002 0.000 0.181 47 L C 1.354 178.218 176.870 -0.011 0.000 1.196 47 L CA -0.114 54.713 54.840 -0.023 0.000 1.062 47 L CB -0.261 41.778 42.059 -0.033 0.000 1.961 47 L HN 0.157 nan 8.230 nan 0.000 0.507 48 G N 0.000 108.792 108.800 -0.014 0.000 5.446 48 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 48 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 48 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 48 G HN 0.000 nan 8.290 nan 0.000 0.925