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 2ve6_1_I DATA FIRST_RESID 1 DATA SEQUENCE FAPGNYXAL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.802 175.800 0.003 0.000 0.967 1 F CA 0.000 58.001 58.000 0.002 0.000 1.383 1 F CB 0.000 39.000 39.000 0.001 0.000 1.145 2 A N 5.820 128.502 122.820 -0.230 0.000 2.366 2 A HA 0.753 5.073 4.320 0.000 0.000 0.249 2 A C -2.397 175.136 177.584 -0.085 0.000 1.084 2 A CA -0.994 50.972 52.037 -0.119 0.000 0.794 2 A CB -0.160 18.755 19.000 -0.142 0.000 1.034 2 A HN 0.419 nan 8.150 nan 0.000 0.491 3 P HA 0.407 nan 4.420 nan 0.000 0.290 3 P C -0.260 177.051 177.300 0.018 0.000 1.276 3 P CA 0.006 63.140 63.100 0.057 0.000 0.808 3 P CB 1.383 33.121 31.700 0.063 0.000 0.966 4 G N 2.608 111.433 108.800 0.043 0.000 2.377 4 G HA2 0.217 4.177 3.960 0.000 0.000 0.316 4 G HA3 0.217 4.177 3.960 0.000 0.000 0.316 4 G C -0.163 174.785 174.900 0.079 0.000 1.115 4 G CA -0.685 44.440 45.100 0.041 0.000 0.952 4 G HN 0.495 nan 8.290 nan 0.000 0.441 5 N N 0.787 119.529 118.700 0.070 0.000 2.479 5 N HA 0.286 5.026 4.740 0.000 0.000 0.257 5 N C -0.969 174.632 175.510 0.152 0.000 1.232 5 N CA 0.126 53.231 53.050 0.092 0.000 0.920 5 N CB 1.080 39.597 38.487 0.050 0.000 1.105 5 N HN 0.597 nan 8.380 nan 0.000 0.444 9 L N 0.000 121.213 121.223 -0.017 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 9 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502