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 1kcs_1_P DATA FIRST_RESID 2 DATA SEQUENCE QLDPAFG 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.018 176.000 0.030 0.000 1.003 2 Q CA 0.000 55.815 55.803 0.019 0.000 1.022 2 Q CB 0.000 28.747 28.738 0.014 0.000 1.108 3 L N 0.742 121.998 121.223 0.054 0.000 2.331 3 L HA 0.536 5.054 4.340 0.298 0.000 0.275 3 L C 0.240 177.224 176.870 0.189 0.000 1.022 3 L CA -1.024 53.882 54.840 0.110 0.000 0.812 3 L CB 1.332 43.453 42.059 0.102 0.000 1.257 3 L HN 0.198 nan 8.230 nan 0.000 0.435 4 D N 2.456 123.057 120.400 0.336 0.000 2.414 4 D HA 0.073 4.892 4.640 0.298 0.000 0.242 4 D C -1.449 174.929 176.300 0.130 0.000 1.129 4 D CA -1.320 52.809 54.000 0.215 0.000 0.885 4 D CB 1.045 41.962 40.800 0.194 0.000 1.198 4 D HN 0.258 nan 8.370 nan 0.000 0.437 5 P HA -0.246 nan 4.420 nan 0.000 0.218 5 P C 0.956 178.216 177.300 -0.066 0.000 1.154 5 P CA 1.959 65.055 63.100 -0.006 0.000 0.872 5 P CB 0.110 31.796 31.700 -0.024 0.000 0.790 6 A N -1.997 120.699 122.820 -0.207 0.000 2.186 6 A HA -0.142 4.357 4.320 0.298 0.000 0.219 6 A C 1.087 178.441 177.584 -0.385 0.000 1.159 6 A CA 1.083 52.913 52.037 -0.346 0.000 0.680 6 A CB -1.552 17.138 19.000 -0.515 0.000 0.787 6 A HN 0.151 nan 8.150 nan 0.000 0.467 7 F N 0.268 120.218 119.950 -0.000 0.000 2.898 7 F HA 0.468 4.995 4.527 -0.000 0.000 0.290 7 F C 1.375 177.175 175.800 -0.000 0.000 1.195 7 F CA 0.144 58.144 58.000 -0.000 0.000 1.387 7 F CB -0.495 38.505 39.000 -0.000 0.000 0.976 7 F HN 0.396 nan 8.300 nan 0.000 0.510 8 G N 0.000 108.862 108.800 0.104 0.000 5.446 8 G HA2 0.000 4.139 3.960 0.298 0.000 0.244 8 G HA3 0.000 4.139 3.960 0.298 0.000 0.244 8 G CA 0.000 45.143 45.100 0.072 0.000 0.502 8 G HN 0.000 nan 8.290 nan 0.000 0.925