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 3dm1_1_F DATA FIRST_RESID 159 DATA SEQUENCE KVHRARXTM 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 159 K HA 0.000 nan 4.320 nan 0.000 0.191 159 K C 0.000 176.581 176.600 -0.032 0.000 0.988 159 K CA 0.000 56.251 56.287 -0.059 0.000 0.838 159 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 160 V N 3.420 123.294 119.914 -0.067 0.000 2.546 160 V HA 0.628 4.748 4.120 0.000 0.000 0.284 160 V C 0.071 176.081 176.094 -0.140 0.000 1.050 160 V CA -0.550 61.744 62.300 -0.010 0.000 0.981 160 V CB 0.283 32.108 31.823 0.003 0.000 0.990 160 V HN 0.640 nan 8.190 nan 0.000 0.474 161 H N 3.934 123.004 119.070 -0.000 0.000 2.676 161 H HA 0.668 5.224 4.556 -0.000 0.000 0.352 161 H C -0.754 174.574 175.328 -0.000 0.000 1.193 161 H CA -0.521 55.527 56.048 -0.000 0.000 1.243 161 H CB 1.968 31.730 29.762 -0.000 0.000 1.751 161 H HN 0.754 nan 8.280 nan 0.000 0.567 162 R N 0.095 120.666 120.500 0.117 0.000 2.758 162 R HA 0.687 5.027 4.340 0.000 0.000 0.265 162 R C -0.764 175.579 176.300 0.071 0.000 1.016 162 R CA -0.871 55.271 56.100 0.071 0.000 1.040 162 R CB 1.636 31.959 30.300 0.039 0.000 1.152 162 R HN 0.591 nan 8.270 nan 0.000 0.503 163 A N 0.681 123.527 122.820 0.043 0.000 2.380 163 A HA 0.752 5.072 4.320 0.000 0.000 0.315 163 A C 0.021 177.617 177.584 0.020 0.000 1.101 163 A CA -0.680 51.373 52.037 0.028 0.000 0.771 163 A CB 1.218 20.229 19.000 0.017 0.000 1.287 163 A HN 0.827 nan 8.150 nan 0.000 0.436 167 M N 0.000 119.601 119.600 0.002 0.000 2.572 167 M HA 0.000 4.480 4.480 0.000 0.000 0.227 167 M CA 0.000 55.301 55.300 0.002 0.000 0.988 167 M CB 0.000 32.601 32.600 0.002 0.000 1.302 167 M HN 0.000 nan 8.290 nan 0.000 0.411