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 1kyd_1_P DATA FIRST_RESID 341 DATA SEQUENCE SDPWK 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 341 S HA 0.000 nan 4.470 nan 0.000 0.327 341 S C 0.000 174.606 174.600 0.010 0.000 1.055 341 S CA 0.000 58.203 58.200 0.005 0.000 1.107 341 S CB 0.000 63.209 63.200 0.015 0.000 0.593 342 D N 3.797 124.216 120.400 0.032 0.000 2.393 342 D HA 0.366 5.005 4.640 -0.002 0.000 0.232 342 D C -1.275 175.039 176.300 0.023 0.000 1.192 342 D CA -1.821 52.219 54.000 0.068 0.000 0.882 342 D CB 1.655 42.525 40.800 0.117 0.000 1.038 342 D HN 0.281 nan 8.370 nan 0.000 0.499 343 P HA -0.099 nan 4.420 nan 0.000 0.231 343 P C 0.911 178.069 177.300 -0.236 0.000 1.158 343 P CA 0.494 63.470 63.100 -0.206 0.000 0.763 343 P CB -0.045 31.451 31.700 -0.341 0.000 0.805 344 W N 0.350 121.650 121.300 -0.000 0.000 3.077 344 W HA 0.118 4.778 4.660 -0.000 0.000 0.245 344 W C 1.151 177.670 176.519 -0.000 0.000 1.316 344 W CA -0.106 57.239 57.345 -0.000 0.000 1.537 344 W CB 0.066 29.526 29.460 -0.000 0.000 1.131 344 W HN -0.050 nan 8.180 nan 0.000 0.695 345 K N 0.000 120.499 120.400 0.165 0.000 0.000 345 K HA 0.000 4.319 4.320 -0.002 0.000 0.000 345 K CA 0.000 56.353 56.287 0.110 0.000 0.000 345 K CB 0.000 32.569 32.500 0.115 0.000 0.000 345 K HN 0.000 nan 8.250 nan 0.000 0.000