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 1hr9_1_O DATA FIRST_RESID 2 DATA SEQUENCE LSRVAKRA 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 2 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 2 L C 0.000 176.870 176.870 -0.000 0.000 1.165 2 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 2 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 3 S N 3.851 119.551 115.700 -0.000 0.000 2.531 3 S HA 0.544 5.014 4.470 -0.000 0.000 0.279 3 S C 0.411 175.011 174.600 -0.000 0.000 1.305 3 S CA -0.423 57.778 58.200 -0.000 0.000 1.058 3 S CB 0.511 63.711 63.200 -0.000 0.000 0.899 3 S HN 0.542 8.852 8.310 -0.000 0.000 0.493 4 R N 1.213 121.713 120.500 -0.000 0.000 2.738 4 R HA 0.356 4.696 4.340 -0.000 0.000 0.275 4 R C -0.546 175.754 176.300 -0.000 0.000 1.121 4 R CA -0.407 55.693 56.100 -0.000 0.000 1.207 4 R CB 0.245 30.545 30.300 -0.000 0.000 1.141 4 R HN 0.348 8.618 8.270 -0.000 0.000 0.571 5 V N 1.686 121.600 119.914 -0.000 0.000 2.350 5 V HA 0.307 4.427 4.120 -0.000 0.000 0.276 5 V C -0.043 176.051 176.094 -0.000 0.000 1.028 5 V CA -0.780 61.520 62.300 -0.000 0.000 0.860 5 V CB 1.225 33.048 31.823 -0.000 0.000 0.990 5 V HN 0.886 9.076 8.190 -0.000 0.000 0.453 6 A N 6.516 129.336 122.820 -0.000 0.000 2.545 6 A HA 0.371 4.691 4.320 -0.000 0.000 0.253 6 A C 0.229 177.813 177.584 -0.000 0.000 1.074 6 A CA 0.383 52.420 52.037 -0.000 0.000 0.760 6 A CB -0.129 18.871 19.000 -0.000 0.000 1.005 6 A HN 0.843 8.993 8.150 -0.000 0.000 0.506 7 K N 1.401 121.801 120.400 -0.000 0.000 2.395 7 K HA 0.714 5.034 4.320 -0.000 0.000 0.247 7 K C -0.842 175.758 176.600 -0.000 0.000 0.973 7 K CA -0.935 55.352 56.287 -0.000 0.000 0.828 7 K CB 1.917 34.417 32.500 -0.000 0.000 1.272 7 K HN 0.574 8.824 8.250 -0.000 0.000 0.439 8 R N 0.471 120.971 120.500 -0.000 0.000 2.628 8 R HA 0.628 4.968 4.340 -0.000 0.000 0.288 8 R C -1.293 175.007 176.300 -0.000 0.000 0.980 8 R CA -0.478 55.622 56.100 -0.000 0.000 0.891 8 R CB 1.977 32.277 30.300 -0.000 0.000 1.188 8 R HN 0.819 9.089 8.270 -0.000 0.000 0.450 9 A N 0.000 122.820 122.820 -0.000 0.000 2.254 9 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 9 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 9 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 9 A HN 0.000 8.150 8.150 -0.000 0.000 0.486