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 2r9q_1_X DATA FIRST_RESID 1000 DATA SEQUENCE SNPACVA 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 1000 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1000 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1000 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1000 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 1001 N N 2.297 120.997 118.700 -0.000 0.000 2.455 1001 N HA 0.510 5.250 4.740 -0.000 0.000 0.280 1001 N C -2.694 172.816 175.510 -0.000 0.000 1.055 1001 N CA -0.861 52.190 53.050 -0.000 0.000 0.961 1001 N CB 1.192 39.679 38.487 -0.000 0.000 1.121 1001 N HN 0.133 8.513 8.380 -0.000 0.000 0.476 1002 P HA 0.284 4.704 4.420 -0.000 0.000 0.279 1002 P C -0.879 176.421 177.300 -0.000 0.000 1.282 1002 P CA -0.651 62.449 63.100 -0.000 0.000 0.788 1002 P CB 0.402 32.102 31.700 -0.000 0.000 1.139 1003 A N -0.442 122.378 122.820 -0.000 0.000 2.302 1003 A HA 0.381 4.701 4.320 -0.000 0.000 0.285 1003 A C -0.040 177.545 177.584 -0.000 0.000 1.105 1003 A CA -0.419 51.618 52.037 -0.000 0.000 0.816 1003 A CB 0.046 19.046 19.000 -0.000 0.000 1.067 1003 A HN 0.662 8.812 8.150 -0.000 0.000 0.489 1004 C N 1.508 120.808 119.300 -0.000 0.000 2.536 1004 C HA 0.525 4.985 4.460 -0.000 0.000 0.396 1004 C C 0.338 175.328 174.990 -0.000 0.000 1.279 1004 C CA -0.163 58.855 59.018 -0.000 0.000 2.148 1004 C CB -0.035 27.705 27.740 -0.000 0.000 2.584 1004 C HN 0.613 8.843 8.230 -0.000 0.000 0.579 1005 V N 5.459 125.373 119.914 -0.000 0.000 2.394 1005 V HA 0.660 4.780 4.120 -0.000 0.000 0.282 1005 V C 0.629 176.723 176.094 -0.000 0.000 1.031 1005 V CA -0.046 62.254 62.300 -0.000 0.000 0.881 1005 V CB 1.271 33.094 31.823 -0.000 0.000 0.982 1005 V HN 1.103 9.293 8.190 -0.000 0.000 0.451 1006 A N 0.000 122.820 122.820 -0.000 0.000 2.254 1006 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1006 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1006 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 1006 A HN 0.000 8.150 8.150 -0.000 0.000 0.486