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 3m5n_1_H DATA FIRST_RESID 1 DATA SEQUENCE SECTTPC 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 E N 3.129 123.329 120.200 -0.000 0.000 2.376 2 E HA 0.437 4.787 4.350 -0.000 0.000 0.266 2 E C 0.101 176.701 176.600 -0.000 0.000 1.009 2 E CA -0.225 56.175 56.400 -0.000 0.000 0.902 2 E CB 0.358 30.058 29.700 -0.000 0.000 0.972 2 E HN 0.672 9.032 8.360 -0.000 0.000 0.439 3 C N 2.132 121.432 119.300 -0.000 0.000 3.080 3 C HA 0.740 5.200 4.460 -0.000 0.000 0.307 3 C C -0.530 174.460 174.990 -0.000 0.000 1.311 3 C CA -0.636 58.383 59.018 -0.000 0.000 1.533 3 C CB 1.323 29.063 27.740 -0.000 0.000 1.970 3 C HN 0.687 8.917 8.230 -0.000 0.000 0.467 4 T N 2.390 116.944 114.554 -0.000 0.000 2.786 4 T HA 0.578 4.928 4.350 -0.000 0.000 0.283 4 T C -0.370 174.330 174.700 -0.000 0.000 0.992 4 T CA -0.007 62.093 62.100 -0.000 0.000 0.954 4 T CB 1.295 70.163 68.868 -0.000 0.000 0.934 4 T HN 0.843 9.083 8.240 -0.000 0.000 0.440 5 T N 5.185 119.739 114.554 -0.000 0.000 2.842 5 T HA 0.420 4.770 4.350 -0.000 0.000 0.308 5 T C -2.227 172.473 174.700 -0.000 0.000 1.041 5 T CA -1.141 60.959 62.100 -0.000 0.000 0.964 5 T CB 0.727 69.595 68.868 -0.000 0.000 0.972 5 T HN 0.306 8.546 8.240 -0.000 0.000 0.460 6 P HA 0.194 4.614 4.420 -0.000 0.000 0.262 6 P C -0.399 176.901 177.300 -0.000 0.000 1.182 6 P CA -0.217 62.883 63.100 -0.000 0.000 0.761 6 P CB 0.293 31.993 31.700 -0.000 0.000 0.795 7 C N 0.000 119.300 119.300 -0.000 0.000 2.653 7 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 7 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 7 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 7 C HN 0.000 8.230 8.230 -0.000 0.000 0.568