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_L 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 0.000 176.618 176.600 0.031 0.000 0.988 1 K CA 0.000 56.300 56.287 0.021 0.000 0.838 1 K CB 0.000 32.512 32.500 0.020 0.000 1.064 2 A N 1.407 124.248 122.820 0.034 0.000 2.332 2 A HA 0.463 4.783 4.320 -0.000 0.000 0.258 2 A C -0.080 177.543 177.584 0.066 0.000 1.087 2 A CA -0.405 51.658 52.037 0.044 0.000 0.802 2 A CB 0.948 19.972 19.000 0.040 0.000 1.042 2 A HN 0.410 nan 8.150 nan 0.000 0.489 3 V N 1.175 121.130 119.914 0.069 0.000 2.881 3 V HA 0.402 4.522 4.120 -0.000 0.000 0.303 3 V C -0.830 175.328 176.094 0.106 0.000 1.070 3 V CA -0.074 62.283 62.300 0.095 0.000 1.074 3 V CB 1.095 32.967 31.823 0.081 0.000 1.012 3 V HN 0.783 nan 8.190 nan 0.000 0.482 4 Y N 5.685 125.952 120.300 -0.055 0.000 2.328 4 Y HA 0.465 5.015 4.550 0.000 0.000 0.336 4 Y C 0.355 176.063 175.900 -0.320 0.000 0.960 4 Y CA -0.827 57.165 58.100 -0.180 0.000 1.134 4 Y CB 1.069 39.391 38.460 -0.231 0.000 1.166 4 Y HN 0.822 nan 8.280 nan 0.000 0.464 5 N N 4.367 122.620 118.700 -0.746 0.000 2.444 5 N HA 0.156 4.896 4.740 -0.000 0.000 0.255 5 N C -0.429 174.574 175.510 -0.845 0.000 1.255 5 N CA -0.138 52.585 53.050 -0.544 0.000 0.933 5 N CB 0.824 39.123 38.487 -0.315 0.000 1.143 5 N HN 0.484 nan 8.380 nan 0.000 0.453 6 F N 0.701 120.547 119.950 -0.173 0.000 2.678 6 F HA 0.402 4.929 4.527 -0.000 0.000 0.166 6 F C 1.177 176.926 175.800 -0.085 0.000 1.247 6 F CA -0.523 57.420 58.000 -0.096 0.000 0.970 6 F CB -0.761 38.224 39.000 -0.025 0.000 1.771 6 F HN 0.344 nan 8.300 nan 0.000 0.596 7 A N 0.576 123.495 122.820 0.166 0.000 2.531 7 A HA 0.360 4.680 4.320 -0.000 0.000 0.236 7 A C 0.361 177.953 177.584 0.014 0.000 1.062 7 A CA 0.145 52.221 52.037 0.065 0.000 0.760 7 A CB -0.764 18.276 19.000 0.066 0.000 0.995 7 A HN 0.576 nan 8.150 nan 0.000 0.501 8 T N -0.014 114.535 114.554 -0.008 0.000 2.732 8 T HA 0.354 4.704 4.350 -0.000 0.000 0.287 8 T C 0.837 175.532 174.700 -0.008 0.000 0.993 8 T CA -0.447 61.640 62.100 -0.022 0.000 0.966 8 T CB 0.049 68.901 68.868 -0.026 0.000 1.047 8 T HN 0.689 nan 8.240 nan 0.000 0.527 9 C N 0.000 119.293 119.300 -0.012 0.000 2.653 9 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 9 C CA 0.000 59.014 59.018 -0.006 0.000 1.963 9 C CB 0.000 27.735 27.740 -0.009 0.000 2.134 9 C HN 0.000 nan 8.230 nan 0.000 0.568