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 1nrs_1_R DATA FIRST_RESID 38 DATA SEQUENCE LDPR 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 38 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 38 L C 0.000 176.870 176.870 -0.000 0.000 1.165 38 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 38 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 39 D N 5.071 125.471 120.400 -0.000 0.000 2.346 39 D HA 0.350 4.990 4.640 -0.000 0.000 0.255 39 D C -2.416 173.884 176.300 -0.000 0.000 1.276 39 D CA -0.780 53.220 54.000 -0.000 0.000 0.941 39 D CB 1.769 42.569 40.800 -0.000 0.000 1.199 39 D HN 0.224 8.594 8.370 -0.000 0.000 0.537 40 P HA 0.112 4.532 4.420 -0.000 0.000 0.262 40 P C 0.283 177.583 177.300 -0.000 0.000 1.199 40 P CA 0.058 63.158 63.100 -0.000 0.000 0.763 40 P CB 1.068 32.768 31.700 -0.000 0.000 0.790 41 R N 0.000 120.500 120.500 -0.000 0.000 2.786 41 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 41 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 41 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 41 R HN 0.000 8.270 8.270 -0.000 0.000 0.535