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 2vbc_1_B DATA FIRST_RESID 49 DATA SEQUENCE ADLSLEKAAN VQWDE 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 49 A HA 0.000 nan 4.320 nan 0.000 0.244 49 A C 0.000 177.584 177.584 0.001 0.000 1.274 49 A CA 0.000 52.037 52.037 0.001 0.000 0.836 49 A CB 0.000 19.000 19.000 0.001 0.000 0.831 50 D N -1.026 119.374 120.400 0.001 0.000 2.410 50 D HA 0.310 4.951 4.640 0.001 0.000 0.275 50 D C -0.062 176.238 176.300 0.001 0.000 1.152 50 D CA 0.058 54.059 54.000 0.001 0.000 0.825 50 D CB -0.074 40.727 40.800 0.001 0.000 1.312 50 D HN 0.410 nan 8.370 nan 0.000 0.532 51 L N 1.097 122.321 121.223 0.001 0.000 2.344 51 L HA 0.760 5.101 4.340 0.001 0.000 0.272 51 L C 0.198 177.068 176.870 0.001 0.000 1.035 51 L CA -0.755 54.085 54.840 0.001 0.000 0.807 51 L CB 1.811 43.871 42.059 0.001 0.000 1.237 51 L HN 0.119 nan 8.230 nan 0.000 0.442 52 S N 1.211 116.911 115.700 0.001 0.000 2.720 52 S HA 0.826 5.296 4.470 0.001 0.000 0.287 52 S C -1.005 173.595 174.600 0.001 0.000 1.168 52 S CA -0.927 57.273 58.200 0.001 0.000 0.832 52 S CB 1.744 64.944 63.200 0.001 0.000 1.166 52 S HN 0.439 nan 8.310 nan 0.000 0.493 53 L N 0.316 121.540 121.223 0.001 0.000 2.333 53 L HA 0.741 5.082 4.340 0.001 0.000 0.263 53 L C -0.601 176.270 176.870 0.001 0.000 1.014 53 L CA -0.493 54.347 54.840 0.001 0.000 0.820 53 L CB 2.090 44.150 42.059 0.002 0.000 1.352 53 L HN 0.888 nan 8.230 nan 0.000 0.421 54 E N 1.811 122.012 120.200 0.001 0.000 2.334 54 E HA 0.110 4.461 4.350 0.001 0.000 0.280 54 E C -1.277 175.324 176.600 0.001 0.000 0.899 54 E CA -0.644 55.756 56.400 0.000 0.000 0.813 54 E CB 1.676 31.376 29.700 -0.000 0.000 1.318 54 E HN 0.392 nan 8.360 nan 0.000 0.399 55 K N 3.293 123.693 120.400 0.001 0.000 2.307 55 K HA 0.150 4.471 4.320 0.001 0.000 0.285 55 K C 0.409 177.009 176.600 0.000 0.000 1.073 55 K CA 0.512 56.800 56.287 0.001 0.000 0.996 55 K CB 0.394 32.895 32.500 0.002 0.000 0.994 55 K HN 0.536 nan 8.250 nan 0.000 0.452 56 A N 3.713 126.533 122.820 -0.000 0.000 1.997 56 A HA 0.303 4.623 4.320 0.001 0.000 0.212 56 A C 0.496 178.079 177.584 -0.002 0.000 1.178 56 A CA 0.914 52.950 52.037 -0.002 0.000 0.698 56 A CB 0.225 19.223 19.000 -0.003 0.000 0.842 56 A HN 0.703 nan 8.150 nan 0.000 0.458 57 A N -0.956 121.863 122.820 -0.001 0.000 2.583 57 A HA 0.685 5.006 4.320 0.001 0.000 0.289 57 A C -1.502 176.084 177.584 0.003 0.000 1.151 57 A CA -0.714 51.323 52.037 -0.000 0.000 0.695 57 A CB 0.750 19.749 19.000 -0.002 0.000 1.290 57 A HN 0.164 nan 8.150 nan 0.000 0.419 58 N N -1.039 117.664 118.700 0.005 0.000 2.292 58 N HA 0.566 5.307 4.740 0.001 0.000 0.303 58 N C -1.162 174.357 175.510 0.015 0.000 1.140 58 N CA -0.407 52.649 53.050 0.010 0.000 0.788 58 N CB 1.977 40.470 38.487 0.010 0.000 1.361 58 N HN 0.342 nan 8.380 nan 0.000 0.489 59 V N 2.806 122.733 119.914 0.022 0.000 2.427 59 V HA 0.336 4.457 4.120 0.001 0.000 0.268 59 V C -0.257 175.866 176.094 0.048 0.000 1.046 59 V CA 0.033 62.353 62.300 0.034 0.000 0.970 59 V CB -0.100 31.744 31.823 0.035 0.000 1.001 59 V HN 0.640 nan 8.190 nan 0.000 0.476 60 Q N 5.975 125.811 119.800 0.060 0.000 2.438 60 Q HA 0.134 4.475 4.340 0.001 0.000 0.272 60 Q C -1.283 174.793 176.000 0.127 0.000 0.994 60 Q CA -0.749 55.110 55.803 0.093 0.000 0.887 60 Q CB 1.529 30.306 28.738 0.065 0.000 1.432 60 Q HN 0.742 nan 8.270 nan 0.000 0.392 61 W N 3.661 124.961 121.300 -0.000 0.000 2.181 61 W HA 0.230 4.890 4.660 -0.000 0.000 0.335 61 W C -0.813 175.706 176.519 -0.000 0.000 1.310 61 W CA 0.481 57.826 57.345 -0.000 0.000 1.226 61 W CB 1.145 30.605 29.460 -0.000 0.000 1.155 61 W HN 0.871 nan 8.180 nan 0.000 0.565 62 D N 4.291 124.229 120.400 -0.769 0.000 2.365 62 D HA 0.251 4.892 4.640 0.001 0.000 0.237 62 D C 0.570 176.472 176.300 -0.664 0.000 1.190 62 D CA 0.304 53.945 54.000 -0.598 0.000 0.867 62 D CB 0.667 41.153 40.800 -0.524 0.000 1.050 62 D HN 0.529 nan 8.370 nan 0.000 0.491 63 E N 0.000 120.162 120.200 -0.063 0.000 0.000 63 E HA 0.000 4.351 4.350 0.001 0.000 0.000 63 E CA 0.000 56.550 56.400 0.250 0.000 0.000 63 E CB 0.000 29.817 29.700 0.196 0.000 0.000 63 E HN 0.000 nan 8.360 nan 0.000 0.000