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 2v1r_1_R DATA FIRST_RESID 3 DATA SEQUENCE MPPTL 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 3 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 3 M C 0.000 176.300 176.300 -0.000 0.000 1.140 3 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 3 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 4 P HA 0.756 5.176 4.420 -0.000 0.000 0.317 4 P C -2.566 174.734 177.300 -0.000 0.000 1.307 4 P CA -0.664 62.436 63.100 -0.000 0.000 0.749 4 P CB -0.436 31.264 31.700 -0.000 0.000 1.377 5 P HA 0.128 4.548 4.420 -0.000 0.000 0.272 5 P C -0.532 176.768 177.300 -0.000 0.000 1.254 5 P CA -0.043 63.056 63.100 -0.000 0.000 0.795 5 P CB -0.104 31.596 31.700 -0.000 0.000 1.022 6 T N 0.870 115.424 114.554 -0.000 0.000 2.907 6 T HA 0.230 4.580 4.350 -0.000 0.000 0.298 6 T C 0.718 175.418 174.700 -0.000 0.000 1.017 6 T CA -0.286 61.814 62.100 -0.000 0.000 1.118 6 T CB -0.009 68.859 68.868 -0.000 0.000 0.948 6 T HN 0.138 8.378 8.240 -0.000 0.000 0.531 7 L N 0.000 121.223 121.223 -0.000 0.000 0.000 7 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 7 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 7 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 7 L HN 0.000 8.230 8.230 -0.000 0.000 0.000