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 1gmc_1_B DATA FIRST_RESID 501 DATA SEQUENCE PGAY 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 501 P HA 0.000 nan 4.420 nan 0.000 0.216 501 P C 0.000 177.320 177.300 0.033 0.000 1.155 501 P CA 0.000 63.125 63.100 0.042 0.000 0.800 501 P CB 0.000 31.747 31.700 0.079 0.000 0.726 502 G N -1.417 107.399 108.800 0.026 0.000 3.953 502 G HA2 0.413 4.373 3.960 0.000 0.000 0.175 502 G HA3 0.413 4.373 3.960 0.000 0.000 0.175 502 G C -0.086 174.726 174.900 -0.148 0.000 0.875 502 G CA 0.715 45.797 45.100 -0.031 0.000 0.908 502 G HN 0.698 nan 8.290 nan 0.000 0.367 503 A N 0.345 123.112 122.820 -0.089 0.000 2.340 503 A HA 0.770 5.090 4.320 0.000 0.000 0.268 503 A C -0.489 177.123 177.584 0.047 0.000 1.100 503 A CA -0.086 51.878 52.037 -0.123 0.000 0.803 503 A CB 0.431 19.403 19.000 -0.047 0.000 1.043 503 A HN 0.377 nan 8.150 nan 0.000 0.488 504 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 504 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 504 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 504 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 504 Y HN 0.000 nan 8.280 nan 0.000 0.758