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_F 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 0.000 0.000 1.145 2 A N 5.785 128.507 122.820 -0.164 0.000 2.351 2 A HA 0.772 5.093 4.320 0.001 0.000 0.257 2 A C -2.252 175.301 177.584 -0.053 0.000 1.087 2 A CA -0.911 51.080 52.037 -0.077 0.000 0.798 2 A CB -0.111 18.827 19.000 -0.103 0.000 1.033 2 A HN 0.445 nan 8.150 nan 0.000 0.488 3 P HA 0.480 nan 4.420 nan 0.000 0.281 3 P C -0.256 177.056 177.300 0.020 0.000 1.249 3 P CA -0.132 62.999 63.100 0.052 0.000 0.810 3 P CB 1.371 33.107 31.700 0.061 0.000 1.008 4 G N 1.220 110.045 108.800 0.042 0.000 2.437 4 G HA2 0.301 4.261 3.960 0.001 0.000 0.315 4 G HA3 0.301 4.261 3.960 0.001 0.000 0.315 4 G C -0.399 174.553 174.900 0.086 0.000 1.210 4 G CA -0.739 44.390 45.100 0.049 0.000 0.943 4 G HN 0.499 nan 8.290 nan 0.000 0.471 5 N N 0.841 119.587 118.700 0.076 0.000 2.479 5 N HA 0.367 5.107 4.740 0.001 0.000 0.257 5 N C -0.941 174.661 175.510 0.154 0.000 1.232 5 N CA 0.158 53.264 53.050 0.093 0.000 0.920 5 N CB 1.025 39.542 38.487 0.050 0.000 1.105 5 N HN 0.626 nan 8.380 nan 0.000 0.444 9 L N 0.000 121.215 121.223 -0.014 0.000 2.949 9 L HA 0.000 4.340 4.340 0.001 0.000 0.249 9 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 9 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502