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 2vzi_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATRELDELMA SLS 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 T N 0.506 115.060 114.554 -0.000 0.000 2.668 2 T HA -0.057 4.293 4.350 -0.000 0.000 0.262 2 T C 1.987 176.687 174.700 -0.000 0.000 1.045 2 T CA 1.549 63.648 62.100 -0.000 0.000 1.152 2 T CB -0.300 68.568 68.868 -0.000 0.000 0.864 2 T HN 0.364 8.604 8.240 -0.000 0.000 0.419 3 R N 0.724 121.224 120.500 -0.000 0.000 2.105 3 R HA -0.111 4.229 4.340 -0.000 0.000 0.239 3 R C 2.480 178.780 176.300 -0.000 0.000 1.135 3 R CA 1.378 57.478 56.100 -0.000 0.000 0.967 3 R CB -0.253 30.047 30.300 -0.000 0.000 0.861 3 R HN 0.548 8.818 8.270 -0.000 0.000 0.442 4 E N 0.456 120.656 120.200 -0.000 0.000 2.106 4 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 4 E C 1.966 178.566 176.600 -0.000 0.000 0.984 4 E CA 0.733 57.133 56.400 -0.000 0.000 0.806 4 E CB 0.022 29.723 29.700 -0.000 0.000 0.750 4 E HN 0.086 8.446 8.360 -0.000 0.000 0.458 5 L N 1.547 122.770 121.223 -0.000 0.000 2.017 5 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 5 L C 1.619 178.489 176.870 -0.000 0.000 1.073 5 L CA 2.002 56.842 54.840 -0.000 0.000 0.745 5 L CB -0.486 41.573 42.059 -0.000 0.000 0.894 5 L HN 0.072 8.302 8.230 -0.000 0.000 0.432 6 D N -0.440 119.960 120.400 -0.000 0.000 2.123 6 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 6 D C 2.053 178.353 176.300 -0.000 0.000 0.992 6 D CA 1.283 55.283 54.000 -0.000 0.000 0.833 6 D CB 0.008 40.809 40.800 -0.000 0.000 0.954 6 D HN 0.473 8.843 8.370 -0.000 0.000 0.455 7 E N 0.572 120.772 120.200 -0.000 0.000 2.051 7 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 7 E C 2.299 178.899 176.600 -0.000 0.000 0.991 7 E CA 0.220 56.620 56.400 -0.000 0.000 0.799 7 E CB -0.408 29.292 29.700 -0.000 0.000 0.748 7 E HN 0.212 8.572 8.360 -0.000 0.000 0.449 8 L N 0.832 122.055 121.223 -0.000 0.000 1.989 8 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 8 L C 2.252 179.122 176.870 -0.000 0.000 1.071 8 L CA 1.772 56.612 54.840 -0.000 0.000 0.749 8 L CB -0.530 41.529 42.059 -0.000 0.000 0.890 8 L HN 0.054 8.284 8.230 -0.000 0.000 0.431 9 M N -0.337 119.263 119.600 -0.000 0.000 2.149 9 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 9 M C 2.420 178.720 176.300 -0.000 0.000 1.064 9 M CA 1.840 57.139 55.300 -0.000 0.000 1.102 9 M CB -1.936 30.664 32.600 -0.000 0.000 1.369 9 M HN 0.506 8.796 8.290 -0.000 0.000 0.408 10 A N 0.216 123.036 122.820 -0.000 0.000 1.898 10 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 10 A C 2.402 179.986 177.584 -0.000 0.000 1.181 10 A CA 2.181 54.218 52.037 -0.000 0.000 0.620 10 A CB -0.852 18.148 19.000 -0.000 0.000 0.819 10 A HN 0.605 8.755 8.150 -0.000 0.000 0.442 11 S N -0.273 115.427 115.700 -0.000 0.000 2.453 11 S HA 0.035 4.505 4.470 -0.000 0.000 0.231 11 S C 1.637 176.237 174.600 -0.000 0.000 1.005 11 S CA 1.142 59.342 58.200 -0.000 0.000 0.949 11 S CB -0.522 62.678 63.200 -0.000 0.000 0.774 11 S HN 0.421 8.731 8.310 -0.000 0.000 0.510 12 L N 1.356 122.579 121.223 -0.000 0.000 2.492 12 L HA 0.192 4.532 4.340 -0.000 0.000 0.223 12 L C 1.087 177.957 176.870 -0.000 0.000 1.132 12 L CA -0.003 54.837 54.840 -0.000 0.000 0.850 12 L CB -0.313 41.746 42.059 -0.000 0.000 0.966 12 L HN 0.218 8.448 8.230 -0.000 0.000 0.454 13 S N 0.000 115.700 115.700 -0.000 0.000 0.000 13 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 13 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 13 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 13 S HN 0.000 8.310 8.310 -0.000 0.000 0.000