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 2onw_1_X DATA FIRST_RESID 1 DATA SEQUENCE SSTSAA 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 S N 1.138 116.838 115.700 -0.000 0.000 2.570 2 S HA 0.673 5.143 4.470 -0.000 0.000 0.270 2 S C -1.972 172.628 174.600 -0.000 0.000 1.149 2 S CA -0.663 57.537 58.200 -0.000 0.000 0.837 2 S CB 2.370 65.570 63.200 -0.000 0.000 1.124 2 S HN 0.306 8.616 8.310 -0.000 0.000 0.465 3 T N 2.323 116.877 114.554 -0.000 0.000 2.879 3 T HA 0.308 4.658 4.350 -0.000 0.000 0.290 3 T C -1.463 173.237 174.700 -0.000 0.000 0.993 3 T CA -0.301 61.799 62.100 -0.000 0.000 0.975 3 T CB 1.098 69.966 68.868 -0.000 0.000 0.981 3 T HN -0.028 8.212 8.240 -0.000 0.000 0.439 4 S N 2.697 118.397 115.700 -0.000 0.000 2.556 4 S HA 0.364 4.834 4.470 -0.000 0.000 0.271 4 S C -1.647 172.953 174.600 -0.000 0.000 1.135 4 S CA -0.115 58.085 58.200 -0.000 0.000 0.858 4 S CB 1.619 64.819 63.200 -0.000 0.000 1.114 4 S HN -0.001 8.309 8.310 -0.000 0.000 0.468 5 A N 2.096 124.916 122.820 -0.000 0.000 2.427 5 A HA 0.365 4.685 4.320 -0.000 0.000 0.298 5 A C -1.407 176.177 177.584 -0.000 0.000 1.036 5 A CA -0.017 52.020 52.037 -0.000 0.000 0.701 5 A CB 0.605 19.605 19.000 -0.000 0.000 1.250 5 A HN 0.312 8.462 8.150 -0.000 0.000 0.412 6 A N 0.000 122.820 122.820 -0.000 0.000 2.254 6 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 6 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 6 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 6 A HN 0.000 8.150 8.150 -0.000 0.000 0.486