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 3nkx_1_P DATA FIRST_RESID 256 DATA SEQUENCE RSTXTPNVH 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 256 R HA 0.000 nan 4.340 nan 0.000 0.208 256 R C 0.000 176.300 176.300 -0.000 0.000 0.893 256 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 256 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 257 S N 1.014 116.714 115.700 0.000 0.000 2.603 257 S HA 0.421 4.891 4.470 0.000 0.000 0.268 257 S C 0.560 175.161 174.600 0.000 0.000 1.317 257 S CA -0.289 57.911 58.200 0.000 0.000 1.012 257 S CB 1.263 64.463 63.200 0.001 0.000 0.926 257 S HN 0.452 nan 8.310 nan 0.000 0.539 261 P HA 0.467 nan 4.420 nan 0.000 0.276 261 P C -0.392 176.915 177.300 0.013 0.000 1.261 261 P CA -0.724 62.380 63.100 0.007 0.000 0.800 261 P CB 0.621 32.327 31.700 0.010 0.000 1.066 262 N N -0.219 118.484 118.700 0.004 0.000 2.353 262 N HA -0.039 4.702 4.740 0.000 0.000 0.248 262 N C 1.614 177.163 175.510 0.065 0.000 1.240 262 N CA -0.027 53.030 53.050 0.011 0.000 0.862 262 N CB 0.568 39.033 38.487 -0.038 0.000 1.086 262 N HN 0.138 nan 8.380 nan 0.000 0.453 263 V N 1.408 121.409 119.914 0.147 0.000 2.287 263 V HA -0.181 3.939 4.120 0.000 0.000 0.248 263 V C 0.804 176.979 176.094 0.136 0.000 1.053 263 V CA 1.944 64.334 62.300 0.150 0.000 1.027 263 V CB -0.978 30.921 31.823 0.127 0.000 0.646 263 V HN 0.941 nan 8.190 nan 0.000 0.447 264 H N 0.000 119.070 119.070 -0.000 0.000 2.539 264 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 264 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 264 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 264 H HN 0.000 nan 8.280 nan 0.000 0.496