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 1jwy_1_C DATA FIRST_RESID 777 DATA SEQUENCE TRGLV 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 777 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 777 T C 0.000 174.700 174.700 -0.000 0.000 1.109 777 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 777 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 778 R N 2.192 122.692 120.500 -0.000 0.000 2.105 778 R HA 0.148 4.488 4.340 -0.000 0.000 0.239 778 R C 2.436 178.736 176.300 -0.000 0.000 1.135 778 R CA 1.736 57.836 56.100 -0.000 0.000 0.967 778 R CB -1.243 29.057 30.300 -0.000 0.000 0.861 778 R HN 0.351 8.621 8.270 -0.000 0.000 0.442 779 G N 1.536 110.336 108.800 -0.000 0.000 2.625 779 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.214 779 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.214 779 G C 1.192 176.092 174.900 -0.000 0.000 1.132 779 G CA 0.042 45.142 45.100 -0.000 0.000 0.782 779 G HN 0.213 8.503 8.290 -0.000 0.000 0.538 780 L N 1.599 122.822 121.223 -0.000 0.000 2.762 780 L HA 0.123 4.463 4.340 -0.000 0.000 0.250 780 L C 1.169 178.039 176.870 -0.000 0.000 1.160 780 L CA -0.626 54.214 54.840 -0.000 0.000 0.951 780 L CB -0.579 41.480 42.059 -0.000 0.000 1.148 780 L HN 0.165 8.395 8.230 -0.000 0.000 0.424 781 V N 0.000 119.914 119.914 -0.000 0.000 0.000 781 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 781 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 781 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 781 V HN 0.000 8.190 8.190 -0.000 0.000 0.000