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 1pcx_1_B DATA FIRST_RESID 483 DATA SEQUENCE LASLESQS 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 483 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 483 L C 0.000 176.870 176.870 -0.000 0.000 1.165 483 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 483 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 484 A N 0.190 123.010 122.820 -0.000 0.000 1.968 484 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 484 A C 2.221 179.805 177.584 -0.000 0.000 1.169 484 A CA 1.963 54.000 52.037 -0.000 0.000 0.638 484 A CB -0.208 18.792 19.000 -0.000 0.000 0.812 484 A HN 0.334 8.484 8.150 -0.000 0.000 0.446 485 S N 0.378 116.078 115.700 -0.000 0.000 2.370 485 S HA -0.155 4.315 4.470 -0.000 0.000 0.226 485 S C 1.769 176.369 174.600 -0.000 0.000 1.033 485 S CA 1.654 59.854 58.200 -0.000 0.000 1.011 485 S CB -0.471 62.729 63.200 -0.000 0.000 0.852 485 S HN 0.550 8.860 8.310 -0.000 0.000 0.457 486 L N 0.991 122.214 121.223 -0.000 0.000 2.095 486 L HA 0.009 4.349 4.340 -0.000 0.000 0.204 486 L C 2.838 179.708 176.870 -0.000 0.000 1.080 486 L CA 1.040 55.880 54.840 -0.000 0.000 0.759 486 L CB -0.537 41.522 42.059 -0.000 0.000 0.914 486 L HN 0.230 8.460 8.230 -0.000 0.000 0.439 487 E N 0.581 120.781 120.200 -0.000 0.000 2.106 487 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 487 E C 2.178 178.778 176.600 -0.000 0.000 0.984 487 E CA 1.487 57.887 56.400 -0.000 0.000 0.806 487 E CB 0.148 29.848 29.700 -0.000 0.000 0.750 487 E HN 0.363 8.723 8.360 -0.000 0.000 0.458 488 S N 0.366 116.066 115.700 -0.000 0.000 2.428 488 S HA -0.135 4.335 4.470 -0.000 0.000 0.230 488 S C 0.739 175.339 174.600 -0.000 0.000 1.014 488 S CA 0.703 58.903 58.200 -0.000 0.000 0.957 488 S CB -0.099 63.101 63.200 -0.000 0.000 0.784 488 S HN 0.273 8.583 8.310 -0.000 0.000 0.499 489 Q N 1.484 121.284 119.800 -0.000 0.000 2.439 489 Q HA -0.157 4.183 4.340 -0.000 0.000 0.325 489 Q C -0.028 175.972 176.000 -0.000 0.000 1.372 489 Q CA 0.513 56.316 55.803 -0.000 0.000 0.909 489 Q CB -1.749 26.989 28.738 -0.000 0.000 1.167 489 Q HN 0.417 8.687 8.270 -0.000 0.000 0.418 490 S N 0.000 115.700 115.700 -0.000 0.000 2.498 490 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 490 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 490 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 490 S HN 0.000 8.310 8.310 -0.000 0.000 0.517