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 1p16_1_C DATA FIRST_RESID 104 DATA SEQUENCE TXPSYSPT 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 104 T HA 0.000 nan 4.350 nan 0.000 0.228 104 T C 0.000 174.706 174.700 0.009 0.000 1.109 104 T CA 0.000 62.104 62.100 0.007 0.000 1.349 104 T CB 0.000 68.872 68.868 0.007 0.000 0.612 107 S N 0.252 115.989 115.700 0.062 0.000 2.603 107 S HA 0.562 5.032 4.470 -0.000 0.000 0.274 107 S C -1.965 172.703 174.600 0.113 0.000 1.168 107 S CA -0.680 57.563 58.200 0.072 0.000 0.963 107 S CB 1.204 64.425 63.200 0.035 0.000 1.078 107 S HN 0.500 nan 8.310 nan 0.000 0.477 108 Y N 1.676 121.976 120.300 -0.000 0.000 2.524 108 Y HA 0.801 5.351 4.550 -0.000 0.000 0.344 108 Y C -0.326 175.574 175.900 -0.000 0.000 1.012 108 Y CA -0.236 57.864 58.100 -0.000 0.000 1.068 108 Y CB 1.878 40.338 38.460 -0.000 0.000 1.249 108 Y HN 0.671 nan 8.280 nan 0.000 0.468 109 S N 4.965 120.199 115.700 -0.777 0.000 2.558 109 S HA 0.384 4.854 4.470 -0.000 0.000 0.277 109 S C -3.129 171.083 174.600 -0.646 0.000 1.143 109 S CA -1.298 56.624 58.200 -0.463 0.000 0.865 109 S CB 1.446 64.523 63.200 -0.205 0.000 1.102 109 S HN 0.544 nan 8.310 nan 0.000 0.454 110 P HA 0.238 nan 4.420 nan 0.000 0.254 110 P C -0.520 176.682 177.300 -0.164 0.000 1.467 110 P CA 0.464 63.455 63.100 -0.182 0.000 1.281 110 P CB -0.755 30.920 31.700 -0.041 0.000 1.754 111 T N 0.000 114.425 114.554 -0.214 0.000 3.816 111 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 111 T CA 0.000 62.018 62.100 -0.136 0.000 1.349 111 T CB 0.000 68.790 68.868 -0.129 0.000 0.612 111 T HN 0.000 nan 8.240 nan 0.000 0.658