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 3nf3_1_C DATA FIRST_RESID 1 DATA SEQUENCE RRFXAMLA 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.325 176.300 0.041 0.000 0.893 1 R CA 0.000 56.114 56.100 0.023 0.000 0.921 1 R CB 0.000 30.308 30.300 0.013 0.000 0.687 2 R N 1.157 121.682 120.500 0.042 0.000 2.679 2 R HA 0.204 4.544 4.340 0.000 0.000 0.269 2 R C 0.480 176.842 176.300 0.103 0.000 1.076 2 R CA -0.418 55.728 56.100 0.076 0.000 1.160 2 R CB 0.273 30.610 30.300 0.061 0.000 1.054 2 R HN 0.365 nan 8.270 nan 0.000 0.507 6 M N 0.006 119.453 119.600 -0.255 0.000 2.561 6 M HA 0.344 4.825 4.480 0.000 0.000 0.238 6 M C 0.422 176.573 176.300 -0.249 0.000 1.131 6 M CA 0.973 56.130 55.300 -0.239 0.000 1.046 6 M CB -0.825 31.608 32.600 -0.278 0.000 1.532 6 M HN 0.401 nan 8.290 nan 0.000 0.497 7 L N -1.262 119.798 121.223 -0.272 0.000 2.778 7 L HA 0.945 5.285 4.340 0.000 0.000 0.246 7 L C -0.099 176.697 176.870 -0.123 0.000 1.820 7 L CA -0.389 54.331 54.840 -0.200 0.000 1.986 7 L CB 0.784 42.697 42.059 -0.242 0.000 2.298 7 L HN 0.090 nan 8.230 nan 0.000 0.580 8 A N 0.000 122.763 122.820 -0.094 0.000 2.254 8 A HA 0.000 4.320 4.320 0.000 0.000 0.244 8 A CA 0.000 nan 52.037 nan 0.000 0.836 8 A CB 0.000 19.000 19.000 0.000 0.000 0.831 8 A HN 0.000 nan 8.150 nan 0.000 0.486