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 2o88_1_C DATA FIRST_RESID 1 DATA SEQUENCE APSYSPPPPP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.490 177.584 -0.156 0.000 1.274 1 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 1 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 2 P HA 0.385 nan 4.420 nan 0.000 0.267 2 P C 0.703 177.740 177.300 -0.439 0.000 1.200 2 P CA -0.018 62.784 63.100 -0.497 0.000 0.772 2 P CB 0.751 31.855 31.700 -0.995 0.000 0.855 3 S N -0.141 115.357 115.700 -0.337 0.000 2.496 3 S HA 0.009 4.479 4.470 0.001 0.000 0.224 3 S C 0.661 175.196 174.600 -0.108 0.000 0.996 3 S CA 0.327 58.435 58.200 -0.153 0.000 0.927 3 S CB -0.567 62.611 63.200 -0.036 0.000 0.774 3 S HN 0.612 nan 8.310 nan 0.000 0.524 4 Y N 1.110 121.410 120.300 -0.000 0.000 2.340 4 Y HA 0.668 5.218 4.550 -0.000 0.000 0.327 4 Y C 0.636 176.536 175.900 -0.000 0.000 1.321 4 Y CA -1.639 56.461 58.100 -0.000 0.000 1.433 4 Y CB -0.318 38.142 38.460 -0.000 0.000 1.373 4 Y HN -0.160 nan 8.280 nan 0.000 0.538 5 S N 2.475 118.321 115.700 0.243 0.000 2.564 5 S HA 0.342 4.813 4.470 0.001 0.000 0.278 5 S C -2.145 172.570 174.600 0.192 0.000 1.333 5 S CA -1.322 56.963 58.200 0.141 0.000 1.048 5 S CB -0.378 62.882 63.200 0.101 0.000 0.900 5 S HN 0.617 nan 8.310 nan 0.000 0.505 6 P HA 0.337 nan 4.420 nan 0.000 0.274 6 P C -2.723 174.625 177.300 0.080 0.000 1.237 6 P CA -1.462 61.697 63.100 0.099 0.000 0.793 6 P CB -0.563 31.165 31.700 0.047 0.000 0.977 7 P HA 0.270 nan 4.420 nan 0.000 0.275 7 P C -2.361 174.957 177.300 0.030 0.000 1.228 7 P CA -1.192 61.934 63.100 0.042 0.000 0.786 7 P CB -1.077 30.642 31.700 0.033 0.000 0.927 8 P HA 0.197 nan 4.420 nan 0.000 0.267 8 P C -2.227 175.081 177.300 0.014 0.000 1.200 8 P CA -0.648 62.462 63.100 0.017 0.000 0.772 8 P CB -1.251 30.457 31.700 0.013 0.000 0.855 9 P HA 0.055 nan 4.420 nan 0.000 0.265 9 P C -1.986 175.319 177.300 0.008 0.000 1.187 9 P CA -0.437 62.669 63.100 0.009 0.000 0.766 9 P CB -0.697 31.007 31.700 0.008 0.000 0.820 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P CA 0.000 63.103 63.100 0.006 0.000 0.800 10 P CB 0.000 31.703 31.700 0.005 0.000 0.726