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 3buo_1_C DATA FIRST_RESID 1064 DATA SEQUENCE SFLQRXSSDP T 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 1064 S HA 0.000 nan 4.470 nan 0.000 0.327 1064 S C 0.000 174.700 174.600 0.166 0.000 1.055 1064 S CA 0.000 58.257 58.200 0.095 0.000 1.107 1064 S CB 0.000 63.250 63.200 0.083 0.000 0.593 1065 F N 1.903 121.853 119.950 -0.000 0.000 2.545 1065 F HA 0.379 4.906 4.527 -0.000 0.000 0.348 1065 F C -0.149 175.651 175.800 -0.000 0.000 1.163 1065 F CA -0.185 57.815 58.000 -0.000 0.000 1.331 1065 F CB 0.335 39.335 39.000 -0.000 0.000 1.138 1065 F HN 0.470 nan 8.300 nan 0.000 0.602 1066 L N 2.824 123.766 121.223 -0.469 0.000 2.464 1066 L HA 0.455 4.795 4.340 0.000 0.000 0.264 1066 L C 0.109 176.372 176.870 -1.012 0.000 1.062 1066 L CA -0.352 54.148 54.840 -0.567 0.000 0.935 1066 L CB 1.095 43.049 42.059 -0.175 0.000 1.603 1066 L HN 0.742 nan 8.230 nan 0.000 0.528 1067 Q N -2.163 117.352 119.800 -0.475 0.000 1.532 1067 Q HA 0.136 4.476 4.340 0.000 0.000 0.153 1067 Q C -0.115 175.791 176.000 -0.157 0.000 0.638 1067 Q CA -0.438 55.171 55.803 -0.324 0.000 0.676 1067 Q CB 0.372 28.934 28.738 -0.294 0.000 1.145 1067 Q HN 0.415 nan 8.270 nan 0.000 0.351 1071 S N 1.964 117.664 115.700 -0.000 0.000 2.562 1071 S HA 0.165 4.635 4.470 0.000 0.000 0.281 1071 S C -0.171 174.430 174.600 0.001 0.000 1.333 1071 S CA -0.188 58.014 58.200 0.002 0.000 1.052 1071 S CB 0.310 63.512 63.200 0.003 0.000 0.884 1071 S HN 0.709 nan 8.310 nan 0.000 0.506 1072 D N 3.565 123.966 120.400 0.002 0.000 2.412 1072 D HA 0.036 4.676 4.640 0.000 0.000 0.257 1072 D C -1.899 174.401 176.300 0.001 0.000 1.217 1072 D CA -1.419 52.581 54.000 0.001 0.000 0.897 1072 D CB 0.419 41.220 40.800 0.002 0.000 1.132 1072 D HN 0.133 nan 8.370 nan 0.000 0.493 1073 P HA 0.101 nan 4.420 nan 0.000 0.258 1073 P C -0.821 176.479 177.300 0.000 0.000 1.563 1073 P CA -0.024 63.076 63.100 -0.000 0.000 1.241 1073 P CB 0.119 31.819 31.700 -0.001 0.000 1.811 1074 T N 0.000 114.554 114.554 0.001 0.000 0.000 1074 T HA 0.000 4.350 4.350 0.000 0.000 0.000 1074 T CA 0.000 62.101 62.100 0.001 0.000 0.000 1074 T CB 0.000 68.869 68.868 0.001 0.000 0.000 1074 T HN 0.000 nan 8.240 nan 0.000 0.000