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 1mf4_1_B DATA FIRST_RESID 1 DATA SEQUENCE VAFRS 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.145 176.094 0.084 0.000 1.182 1 V CA 0.000 62.332 62.300 0.053 0.000 1.235 1 V CB 0.000 31.848 31.823 0.041 0.000 1.184 2 A N 4.464 127.358 122.820 0.122 0.000 1.949 2 A HA 1.005 5.321 4.320 -0.006 0.000 0.200 2 A C 0.123 178.068 177.584 0.602 0.000 1.832 2 A CA 0.594 52.769 52.037 0.230 0.000 1.004 2 A CB 0.528 19.563 19.000 0.057 0.000 1.102 2 A HN 1.291 nan 8.150 nan 0.000 0.595 3 F N -2.600 117.350 119.950 -0.000 0.000 3.397 3 F HA 0.725 5.252 4.527 -0.000 0.000 0.327 3 F C -0.156 175.644 175.800 -0.000 0.000 1.143 3 F CA -0.860 57.140 58.000 -0.000 0.000 0.864 3 F CB 0.661 39.661 39.000 -0.000 0.000 1.530 3 F HN 0.250 nan 8.300 nan 0.000 0.498 4 R N -0.802 119.870 120.500 0.286 0.000 2.909 4 R HA 0.615 4.951 4.340 -0.006 0.000 0.262 4 R C -0.379 176.006 176.300 0.142 0.000 1.095 4 R CA 0.013 56.203 56.100 0.150 0.000 0.965 4 R CB 1.388 31.730 30.300 0.069 0.000 1.300 4 R HN 0.785 nan 8.270 nan 0.000 0.442 5 S N 0.000 115.749 115.700 0.081 0.000 0.000 5 S HA 0.000 4.466 4.470 -0.006 0.000 0.000 5 S CA 0.000 58.236 58.200 0.060 0.000 0.000 5 S CB 0.000 63.220 63.200 0.033 0.000 0.000 5 S HN 0.000 nan 8.310 nan 0.000 0.000