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_A 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 0.167 0.000 1.055 1064 S CA 0.000 58.258 58.200 0.096 0.000 1.107 1064 S CB 0.000 63.250 63.200 0.083 0.000 0.593 1065 F N 1.912 121.862 119.950 -0.000 0.000 2.545 1065 F HA 0.378 4.905 4.527 -0.000 0.000 0.348 1065 F C -0.139 175.661 175.800 -0.000 0.000 1.163 1065 F CA -0.195 57.805 58.000 -0.000 0.000 1.331 1065 F CB 0.336 39.337 39.000 -0.000 0.000 1.138 1065 F HN 0.471 nan 8.300 nan 0.000 0.602 1066 L N 2.854 123.798 121.223 -0.464 0.000 2.464 1066 L HA 0.456 4.797 4.340 0.001 0.000 0.264 1066 L C 0.116 176.385 176.870 -1.002 0.000 1.062 1066 L CA -0.350 54.155 54.840 -0.557 0.000 0.935 1066 L CB 1.064 43.021 42.059 -0.170 0.000 1.603 1066 L HN 0.743 nan 8.230 nan 0.000 0.528 1067 Q N -2.180 117.337 119.800 -0.470 0.000 1.532 1067 Q HA 0.134 4.475 4.340 0.001 0.000 0.153 1067 Q C -0.117 175.790 176.000 -0.155 0.000 0.638 1067 Q CA -0.435 55.176 55.803 -0.321 0.000 0.676 1067 Q CB 0.366 28.929 28.738 -0.292 0.000 1.145 1067 Q HN 0.415 nan 8.270 nan 0.000 0.351 1071 S N 1.976 117.676 115.700 -0.000 0.000 2.562 1071 S HA 0.154 4.625 4.470 0.001 0.000 0.281 1071 S C -0.150 174.451 174.600 0.001 0.000 1.333 1071 S CA -0.173 58.028 58.200 0.002 0.000 1.052 1071 S CB 0.295 63.497 63.200 0.003 0.000 0.884 1071 S HN 0.711 nan 8.310 nan 0.000 0.506 1072 D N 3.501 123.902 120.400 0.002 0.000 2.412 1072 D HA 0.040 4.681 4.640 0.001 0.000 0.257 1072 D C -1.902 174.399 176.300 0.001 0.000 1.217 1072 D CA -1.434 52.566 54.000 0.001 0.000 0.897 1072 D CB 0.422 41.223 40.800 0.002 0.000 1.132 1072 D HN 0.131 nan 8.370 nan 0.000 0.493 1073 P HA 0.103 nan 4.420 nan 0.000 0.259 1073 P C -0.830 176.470 177.300 0.000 0.000 1.635 1073 P CA -0.028 63.072 63.100 -0.000 0.000 1.199 1073 P CB 0.108 31.808 31.700 -0.001 0.000 1.850 1074 T N 0.000 114.555 114.554 0.001 0.000 0.000 1074 T HA 0.000 4.351 4.350 0.001 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