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 1gmd_1_B DATA FIRST_RESID 501 DATA SEQUENCE PGAYD 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 0.000 177.276 177.300 -0.040 0.000 1.155 501 P CA 0.000 63.069 63.100 -0.051 0.000 0.800 501 P CB 0.000 31.652 31.700 -0.080 0.000 0.726 502 G N -0.895 107.857 108.800 -0.080 0.000 2.503 502 G HA2 0.635 4.595 3.960 0.000 0.000 0.305 502 G HA3 0.635 4.595 3.960 0.000 0.000 0.305 502 G C -1.029 173.809 174.900 -0.102 0.000 1.575 502 G CA 0.142 45.220 45.100 -0.036 0.000 0.890 502 G HN 0.622 nan 8.290 nan 0.000 0.612 503 A N 1.184 123.983 122.820 -0.035 0.000 2.462 503 A HA 0.568 4.888 4.320 0.000 0.000 0.243 503 A C -0.706 176.953 177.584 0.126 0.000 1.076 503 A CA -0.096 51.925 52.037 -0.027 0.000 0.773 503 A CB 0.145 19.149 19.000 0.007 0.000 1.010 503 A HN 0.758 nan 8.150 nan 0.000 0.493 504 Y N 2.433 122.733 120.300 -0.000 0.000 2.907 504 Y HA 0.374 4.924 4.550 -0.000 0.000 0.332 504 Y C -0.124 175.776 175.900 -0.000 0.000 1.211 504 Y CA -1.013 57.087 58.100 -0.000 0.000 1.387 504 Y CB -0.185 38.275 38.460 -0.000 0.000 1.396 504 Y HN 0.711 nan 8.280 nan 0.000 0.519 505 D N 0.000 120.505 120.400 0.175 0.000 0.000 505 D HA 0.000 4.640 4.640 0.000 0.000 0.000 505 D CA 0.000 54.061 54.000 0.101 0.000 0.000 505 D CB 0.000 40.838 40.800 0.063 0.000 0.000 505 D HN 0.000 nan 8.370 nan 0.000 0.000