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_C 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 39.001 39.000 0.001 0.000 1.145 2 A N 5.683 128.351 122.820 -0.254 0.000 2.351 2 A HA 0.764 5.085 4.320 0.001 0.000 0.257 2 A C -2.093 175.352 177.584 -0.231 0.000 1.087 2 A CA -0.822 51.110 52.037 -0.175 0.000 0.798 2 A CB -0.174 18.739 19.000 -0.145 0.000 1.033 2 A HN 0.467 nan 8.150 nan 0.000 0.488 3 P HA 0.492 nan 4.420 nan 0.000 0.276 3 P C -0.267 176.992 177.300 -0.069 0.000 1.261 3 P CA -0.169 62.897 63.100 -0.057 0.000 0.800 3 P CB 1.065 32.763 31.700 -0.004 0.000 1.066 4 G N 0.438 109.220 108.800 -0.030 0.000 2.728 4 G HA2 0.286 4.246 3.960 0.001 0.000 0.296 4 G HA3 0.286 4.246 3.960 0.001 0.000 0.296 4 G C -0.469 174.457 174.900 0.043 0.000 1.401 4 G CA -0.689 44.407 45.100 -0.007 0.000 1.007 4 G HN 0.490 nan 8.290 nan 0.000 0.527 5 N N 0.785 119.510 118.700 0.042 0.000 2.479 5 N HA 0.305 5.045 4.740 0.001 0.000 0.257 5 N C -0.889 174.699 175.510 0.131 0.000 1.232 5 N CA 0.151 53.243 53.050 0.070 0.000 0.920 5 N CB 1.058 39.565 38.487 0.033 0.000 1.105 5 N HN 0.603 nan 8.380 nan 0.000 0.444 9 L N 0.000 121.209 121.223 -0.024 0.000 2.949 9 L HA 0.000 4.341 4.340 0.001 0.000 0.249 9 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 9 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502