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 3m4w_1_H DATA FIRST_RESID 134 DATA SEQUENCE PVFNTLPMMG KASPVXXXXX XXXXXXXXXX XXXXXXXXXI NAMLQDYELQ DATA SEQUENCE RRLHS 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 134 P HA 0.000 nan 4.420 nan 0.000 0.216 134 P C 0.000 177.247 177.300 -0.088 0.000 1.155 134 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 134 P CB 0.000 31.683 31.700 -0.029 0.000 0.726 135 V N -1.137 118.643 119.914 -0.225 0.000 3.635 135 V HA 0.233 4.354 4.120 0.002 0.000 0.266 135 V C 0.728 176.612 176.094 -0.350 0.000 1.316 135 V CA 0.265 62.364 62.300 -0.334 0.000 1.060 135 V CB -0.045 31.485 31.823 -0.487 0.000 0.820 135 V HN 0.057 nan 8.190 nan 0.000 0.447 136 F N 0.831 120.782 119.950 0.002 0.000 2.797 136 F HA 0.360 4.887 4.527 0.000 0.000 0.302 136 F C 1.024 176.825 175.800 0.002 0.000 1.130 136 F CA -0.298 57.703 58.000 0.002 0.000 1.387 136 F CB -0.662 38.338 39.000 0.001 0.000 1.107 136 F HN 0.219 nan 8.300 nan 0.000 0.577 137 N N 0.640 119.407 118.700 0.113 0.000 2.402 137 N HA 0.002 4.743 4.740 0.002 0.000 0.252 137 N C 1.173 176.712 175.510 0.049 0.000 1.118 137 N CA 0.324 53.419 53.050 0.075 0.000 0.945 137 N CB 0.569 39.083 38.487 0.044 0.000 1.147 137 N HN 0.154 nan 8.380 nan 0.000 0.495 138 T N 0.962 115.549 114.554 0.056 0.000 3.081 138 T HA 0.104 4.455 4.350 0.002 0.000 0.255 138 T C 0.672 175.388 174.700 0.026 0.000 1.113 138 T CA 0.479 62.603 62.100 0.040 0.000 1.082 138 T CB -0.104 68.792 68.868 0.047 0.000 0.939 138 T HN 0.368 nan 8.240 nan 0.000 0.506 139 L N 2.049 123.287 121.223 0.025 0.000 2.556 139 L HA 0.448 4.789 4.340 0.002 0.000 0.243 139 L C -2.656 174.224 176.870 0.016 0.000 1.331 139 L CA -1.954 52.897 54.840 0.019 0.000 0.927 139 L CB 0.946 43.016 42.059 0.018 0.000 1.219 139 L HN -0.008 nan 8.230 nan 0.000 0.490 140 P HA 0.045 nan 4.420 nan 0.000 0.267 140 P C -0.023 177.284 177.300 0.011 0.000 1.200 140 P CA -0.062 63.045 63.100 0.011 0.000 0.772 140 P CB 0.470 32.174 31.700 0.007 0.000 0.855 141 M N 1.668 121.275 119.600 0.011 0.000 2.200 141 M HA 0.290 4.771 4.480 0.002 0.000 0.355 141 M C -0.334 175.973 176.300 0.012 0.000 1.283 141 M CA 0.246 55.553 55.300 0.012 0.000 1.124 141 M CB 0.445 33.052 32.600 0.012 0.000 1.625 141 M HN 0.262 nan 8.290 nan 0.000 0.463 142 M N 1.642 121.249 119.600 0.012 0.000 2.625 142 M HA -0.091 4.390 4.480 0.002 0.000 0.198 142 M C 0.156 176.462 176.300 0.010 0.000 0.799 142 M CA 0.888 56.195 55.300 0.012 0.000 0.606 142 M CB -2.432 30.178 32.600 0.017 0.000 1.610 142 M HN 1.161 nan 8.290 nan 0.000 0.842 143 G N 1.049 109.854 108.800 0.008 0.000 2.667 143 G HA2 0.287 4.248 3.960 0.002 0.000 0.250 143 G HA3 0.287 4.248 3.960 0.002 0.000 0.250 143 G C 1.005 175.907 174.900 0.004 0.000 1.212 143 G CA -0.457 44.647 45.100 0.006 0.000 0.874 143 G HN 0.501 nan 8.290 nan 0.000 0.561 144 K N 0.194 120.595 120.400 0.003 0.000 2.362 144 K HA -0.028 4.293 4.320 0.002 0.000 0.200 144 K C 1.912 178.511 176.600 -0.001 0.000 1.046 144 K CA 1.069 57.356 56.287 -0.000 0.000 0.952 144 K CB 0.019 32.518 32.500 -0.001 0.000 0.753 144 K HN 0.418 nan 8.250 nan 0.000 0.466 145 A N 1.259 124.079 122.820 0.000 0.000 2.430 145 A HA 0.070 4.391 4.320 0.002 0.000 0.243 145 A C 0.603 178.187 177.584 0.000 0.000 1.254 145 A CA -0.246 51.791 52.037 -0.000 0.000 0.914 145 A CB 0.026 19.027 19.000 0.001 0.000 0.998 145 A HN 0.209 nan 8.150 nan 0.000 0.515 146 S N 0.882 116.583 115.700 0.001 0.000 2.564 146 S HA 0.418 4.889 4.470 0.002 0.000 0.278 146 S C -2.675 171.925 174.600 -0.001 0.000 1.333 146 S CA -0.927 57.274 58.200 0.002 0.000 1.048 146 S CB 0.017 63.220 63.200 0.004 0.000 0.900 146 S HN 0.135 nan 8.310 nan 0.000 0.505 147 P HA 0.227 nan 4.420 nan 0.000 0.260 147 P C 0.089 177.387 177.300 -0.003 0.000 1.207 147 P CA 0.017 63.116 63.100 -0.002 0.000 0.780 147 P CB 0.007 31.707 31.700 -0.000 0.000 0.789 174 N N 2.332 121.035 118.700 0.006 0.000 2.670 174 N HA 0.372 5.113 4.740 0.002 0.000 0.296 174 N C 0.442 175.962 175.510 0.016 0.000 1.216 174 N CA 0.428 53.484 53.050 0.009 0.000 1.123 174 N CB 0.884 39.375 38.487 0.008 0.000 1.459 174 N HN 0.600 nan 8.380 nan 0.000 0.509 175 A N 2.311 125.142 122.820 0.018 0.000 2.343 175 A HA 0.162 4.483 4.320 0.002 0.000 0.223 175 A C 1.893 179.498 177.584 0.035 0.000 1.214 175 A CA -0.305 51.747 52.037 0.024 0.000 0.900 175 A CB 0.052 19.064 19.000 0.019 0.000 0.942 175 A HN 0.582 nan 8.150 nan 0.000 0.507 176 M N -0.583 119.037 119.600 0.033 0.000 2.492 176 M HA 0.052 4.533 4.480 0.002 0.000 0.262 176 M C 0.875 177.223 176.300 0.080 0.000 1.090 176 M CA 0.784 56.111 55.300 0.046 0.000 1.110 176 M CB -0.294 32.321 32.600 0.023 0.000 1.407 176 M HN 0.262 nan 8.290 nan 0.000 0.470 177 L N 0.115 121.379 121.223 0.069 0.000 2.610 177 L HA -0.052 4.289 4.340 0.002 0.000 0.232 177 L C 2.182 179.139 176.870 0.145 0.000 1.149 177 L CA 1.236 56.140 54.840 0.108 0.000 0.872 177 L CB -0.784 41.312 42.059 0.061 0.000 0.992 177 L HN 0.344 nan 8.230 nan 0.000 0.447 178 Q N -1.317 118.543 119.800 0.100 0.000 2.442 178 Q HA -0.046 4.295 4.340 0.002 0.000 0.228 178 Q C 1.266 177.303 176.000 0.060 0.000 0.902 178 Q CA 0.544 56.389 55.803 0.070 0.000 0.933 178 Q CB 0.151 28.915 28.738 0.042 0.000 1.071 178 Q HN 0.315 nan 8.270 nan 0.000 0.562 179 D N 0.360 120.803 120.400 0.073 0.000 2.269 179 D HA -0.172 4.469 4.640 0.002 0.000 0.208 179 D C 1.590 177.937 176.300 0.077 0.000 0.963 179 D CA 0.669 54.704 54.000 0.058 0.000 0.864 179 D CB 0.037 40.871 40.800 0.058 0.000 0.936 179 D HN 0.181 nan 8.370 nan 0.000 0.505 180 Y N 1.437 121.741 120.300 0.006 0.000 2.163 180 Y HA -0.104 4.447 4.550 0.002 0.000 0.288 180 Y C 1.912 177.815 175.900 0.005 0.000 1.136 180 Y CA 1.652 59.754 58.100 0.004 0.000 1.147 180 Y CB -0.164 38.296 38.460 0.000 0.000 0.987 180 Y HN -0.098 nan 8.280 nan 0.000 0.509 181 E N 0.095 120.162 120.200 -0.222 0.000 2.072 181 E HA -0.168 4.183 4.350 0.002 0.000 0.191 181 E C 2.231 178.717 176.600 -0.190 0.000 0.985 181 E CA 1.208 57.439 56.400 -0.282 0.000 0.801 181 E CB -0.799 28.847 29.700 -0.090 0.000 0.750 181 E HN 0.482 nan 8.360 nan 0.000 0.452 182 L N 1.294 122.462 121.223 -0.092 0.000 2.027 182 L HA -0.155 4.186 4.340 0.002 0.000 0.206 182 L C 2.206 179.047 176.870 -0.048 0.000 1.074 182 L CA 1.828 56.637 54.840 -0.052 0.000 0.745 182 L CB -0.666 41.383 42.059 -0.018 0.000 0.898 182 L HN -0.032 nan 8.230 nan 0.000 0.433 183 Q N -0.486 119.283 119.800 -0.052 0.000 2.364 183 Q HA -0.146 4.195 4.340 0.002 0.000 0.207 183 Q C 2.328 178.302 176.000 -0.043 0.000 0.970 183 Q CA 1.162 56.953 55.803 -0.020 0.000 0.888 183 Q CB -0.195 28.550 28.738 0.012 0.000 0.951 183 Q HN 0.509 nan 8.270 nan 0.000 0.469 184 R N -0.908 119.491 120.500 -0.168 0.000 2.200 184 R HA 0.064 4.405 4.340 0.002 0.000 0.208 184 R C 1.449 177.687 176.300 -0.103 0.000 1.033 184 R CA 0.775 56.738 56.100 -0.228 0.000 1.000 184 R CB 0.244 30.251 30.300 -0.488 0.000 0.906 184 R HN 0.081 nan 8.270 nan 0.000 0.462 185 R N -0.754 119.737 120.500 -0.015 0.000 2.225 185 R HA 0.197 4.538 4.340 0.002 0.000 0.194 185 R C 0.641 177.050 176.300 0.181 0.000 0.957 185 R CA 0.227 56.380 56.100 0.089 0.000 1.042 185 R CB 0.448 30.754 30.300 0.009 0.000 1.004 185 R HN 0.132 nan 8.270 nan 0.000 0.509 186 L N 3.542 124.826 121.223 0.102 0.000 3.035 186 L HA 0.153 4.494 4.340 0.002 0.000 0.232 186 L C -0.344 176.560 176.870 0.057 0.000 1.341 186 L CA -0.549 54.314 54.840 0.038 0.000 1.177 186 L CB -0.221 41.843 42.059 0.008 0.000 1.555 186 L HN 0.248 nan 8.230 nan 0.000 0.473 187 H N -0.796 118.256 119.070 -0.030 0.000 2.864 187 H HA 0.257 4.814 4.556 0.002 0.000 0.281 187 H C 0.507 175.827 175.328 -0.014 0.000 1.093 187 H CA -0.747 55.289 56.048 -0.021 0.000 1.453 187 H CB 0.183 29.932 29.762 -0.022 0.000 1.462 187 H HN 0.330 nan 8.280 nan 0.000 0.480 188 S N 0.000 115.681 115.700 -0.031 0.000 2.498 188 S HA 0.000 4.471 4.470 0.002 0.000 0.327 188 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 188 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 188 S HN 0.000 nan 8.310 nan 0.000 0.517