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 1fg2_1_F DATA FIRST_RESID 1 DATA SEQUENCE KAVYNFATC 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.626 176.600 0.043 0.000 0.988 1 K CA 0.000 56.306 56.287 0.032 0.000 0.838 1 K CB 0.000 32.522 32.500 0.037 0.000 1.064 2 A N 2.073 124.923 122.820 0.050 0.000 2.332 2 A HA 0.453 4.773 4.320 0.000 0.000 0.258 2 A C -0.218 177.425 177.584 0.098 0.000 1.087 2 A CA -0.437 51.636 52.037 0.060 0.000 0.802 2 A CB 1.051 20.084 19.000 0.055 0.000 1.042 2 A HN 0.499 nan 8.150 nan 0.000 0.489 3 V N 1.724 121.689 119.914 0.086 0.000 2.881 3 V HA 0.496 4.616 4.120 0.000 0.000 0.303 3 V C -0.657 175.541 176.094 0.174 0.000 1.070 3 V CA -0.012 62.344 62.300 0.093 0.000 1.074 3 V CB 0.788 32.629 31.823 0.029 0.000 1.012 3 V HN 0.896 nan 8.190 nan 0.000 0.482 4 Y N 3.482 123.804 120.300 0.036 0.000 2.350 4 Y HA 0.563 5.113 4.550 0.000 0.000 0.338 4 Y C -0.068 175.873 175.900 0.068 0.000 0.961 4 Y CA -1.165 56.961 58.100 0.044 0.000 1.100 4 Y CB 0.439 38.924 38.460 0.041 0.000 1.179 4 Y HN 0.688 nan 8.280 nan 0.000 0.454 5 N N 3.035 121.816 118.700 0.135 0.000 2.482 5 N HA 0.120 4.860 4.740 0.000 0.000 0.260 5 N C -0.590 175.001 175.510 0.136 0.000 1.236 5 N CA -0.418 52.682 53.050 0.083 0.000 0.938 5 N CB 0.792 39.327 38.487 0.080 0.000 1.128 5 N HN 0.652 nan 8.380 nan 0.000 0.448 6 F N 1.251 121.167 119.950 -0.057 0.000 2.593 6 F HA 0.483 5.010 4.527 0.000 0.000 0.172 6 F C 0.589 176.388 175.800 -0.001 0.000 1.020 6 F CA -0.286 57.691 58.000 -0.038 0.000 0.945 6 F CB -0.537 38.421 39.000 -0.070 0.000 2.122 6 F HN 0.426 nan 8.300 nan 0.000 0.690 7 A N 0.909 123.664 122.820 -0.108 0.000 2.498 7 A HA 0.361 4.681 4.320 0.000 0.000 0.239 7 A C 0.195 177.778 177.584 -0.001 0.000 1.068 7 A CA 0.181 52.136 52.037 -0.137 0.000 0.766 7 A CB -0.899 18.099 19.000 -0.003 0.000 1.003 7 A HN 0.667 nan 8.150 nan 0.000 0.497 8 T N -0.048 114.487 114.554 -0.031 0.000 2.726 8 T HA 0.321 4.671 4.350 0.000 0.000 0.294 8 T C 0.834 175.542 174.700 0.013 0.000 1.013 8 T CA -0.424 61.674 62.100 -0.003 0.000 0.996 8 T CB -0.052 68.808 68.868 -0.014 0.000 1.016 8 T HN 0.678 nan 8.240 nan 0.000 0.529 9 C N 0.000 119.309 119.300 0.014 0.000 2.653 9 C HA 0.000 4.460 4.460 0.000 0.000 0.325 9 C CA 0.000 59.028 59.018 0.016 0.000 1.963 9 C CB 0.000 27.748 27.740 0.013 0.000 2.134 9 C HN 0.000 nan 8.230 nan 0.000 0.568