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 2f58_1_P DATA FIRST_RESID 10 DATA SEQUENCE GGGXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXHIXXG PGRAF 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.960 174.900 0.100 0.000 0.946 10 G CA 0.000 45.160 45.100 0.099 0.000 0.502 11 G N -0.674 108.162 108.800 0.058 0.000 4.379 11 G HA2 0.707 4.667 3.960 -0.000 0.000 0.243 11 G HA3 0.707 4.667 3.960 -0.000 0.000 0.243 11 G C -0.045 174.874 174.900 0.032 0.000 1.009 11 G CA 0.970 46.101 45.100 0.053 0.000 0.646 11 G HN 1.599 nan 8.290 nan 0.000 0.475 320 P HA 0.004 nan 4.420 nan 0.000 0.225 320 P C 1.527 178.827 177.300 -0.000 0.000 1.148 320 P CA 1.419 64.523 63.100 0.006 0.000 0.779 320 P CB 0.291 31.994 31.700 0.005 0.000 0.780 321 G N -0.399 108.405 108.800 0.007 0.000 2.838 321 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.210 321 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.210 321 G C 0.825 175.729 174.900 0.006 0.000 1.153 321 G CA -0.252 44.849 45.100 0.003 0.000 0.778 321 G HN 0.133 nan 8.290 nan 0.000 0.539 322 R N 0.741 121.252 120.500 0.020 0.000 2.489 322 R HA 0.257 4.597 4.340 -0.000 0.000 0.287 322 R C 1.306 177.611 176.300 0.008 0.000 1.053 322 R CA 0.406 56.532 56.100 0.043 0.000 1.036 322 R CB 0.912 31.251 30.300 0.066 0.000 0.966 322 R HN 0.097 nan 8.270 nan 0.000 0.432 323 A N 3.712 126.538 122.820 0.009 0.000 1.969 323 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 323 A C 0.324 177.643 177.584 -0.443 0.000 1.169 323 A CA 1.080 52.989 52.037 -0.214 0.000 0.635 323 A CB 0.000 18.859 19.000 -0.235 0.000 0.810 323 A HN 0.544 nan 8.150 nan 0.000 0.445 324 F N 0.000 119.951 119.950 0.002 0.000 2.286 324 F HA 0.000 4.527 4.527 0.000 0.000 0.279 324 F CA 0.000 58.001 58.000 0.002 0.000 1.383 324 F CB 0.000 39.001 39.000 0.002 0.000 1.145 324 F HN 0.000 nan 8.300 nan 0.000 0.574