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 3pfv_1_D DATA FIRST_RESID 1066 DATA SEQUENCE LQRXSSDPTG A 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 1066 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1066 L C 0.000 176.870 176.870 -0.000 0.000 1.165 1066 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 1066 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 1067 Q N 2.184 121.984 119.800 -0.000 0.000 2.344 1067 Q HA 0.600 4.940 4.340 -0.000 0.000 0.253 1067 Q C 0.591 176.591 176.000 -0.000 0.000 1.050 1067 Q CA -0.039 55.764 55.803 -0.000 0.000 0.912 1067 Q CB -0.258 28.480 28.738 -0.000 0.000 1.258 1067 Q HN 1.121 9.391 8.270 -0.000 0.000 0.443 1071 S N 0.858 116.558 115.700 -0.000 0.000 2.563 1071 S HA 0.138 4.608 4.470 -0.000 0.000 0.284 1071 S C 0.022 174.622 174.600 -0.000 0.000 1.331 1071 S CA -0.028 58.172 58.200 -0.000 0.000 1.047 1071 S CB -0.122 63.078 63.200 -0.000 0.000 0.859 1071 S HN 0.673 8.983 8.310 -0.000 0.000 0.514 1072 D N 4.045 124.445 120.400 -0.000 0.000 2.502 1072 D HA 0.032 4.672 4.640 -0.000 0.000 0.249 1072 D C -0.940 175.360 176.300 -0.000 0.000 1.188 1072 D CA -1.207 52.793 54.000 -0.000 0.000 0.890 1072 D CB 1.128 41.928 40.800 -0.000 0.000 1.140 1072 D HN 0.403 8.773 8.370 -0.000 0.000 0.505 1073 P HA -0.126 4.294 4.420 -0.000 0.000 0.221 1073 P C 1.174 178.474 177.300 -0.000 0.000 1.150 1073 P CA 1.036 64.136 63.100 -0.000 0.000 0.800 1073 P CB 0.036 31.735 31.700 -0.000 0.000 0.787 1074 T N -4.520 110.034 114.554 -0.000 0.000 3.014 1074 T HA 0.194 4.544 4.350 -0.000 0.000 0.263 1074 T C 1.637 176.337 174.700 -0.000 0.000 1.078 1074 T CA 0.885 62.985 62.100 -0.000 0.000 1.135 1074 T CB -1.298 67.570 68.868 -0.000 0.000 0.895 1074 T HN 0.231 8.471 8.240 -0.000 0.000 0.480 1075 G N 1.408 110.208 108.800 -0.000 0.000 2.198 1075 G HA2 0.046 4.006 3.960 -0.000 0.000 0.260 1075 G HA3 0.046 4.006 3.960 -0.000 0.000 0.260 1075 G C 0.196 175.096 174.900 -0.000 0.000 1.025 1075 G CA 0.181 45.281 45.100 -0.000 0.000 0.769 1075 G HN 1.184 9.474 8.290 -0.000 0.000 0.507 1076 A N 0.000 122.820 122.820 -0.000 0.000 0.000 1076 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 1076 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 1076 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 1076 A HN 0.000 8.150 8.150 -0.000 0.000 0.000