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 3esk_1_B DATA FIRST_RESID 3 DATA SEQUENCE GPTIEEVD 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.900 174.900 -0.000 0.000 0.946 3 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 4 P HA 0.458 4.878 4.420 -0.000 0.000 0.262 4 P C 0.360 177.660 177.300 -0.000 0.000 1.151 4 P CA 1.344 64.444 63.100 -0.000 0.000 0.757 4 P CB -0.369 31.331 31.700 -0.000 0.000 0.754 5 T N 1.901 116.455 114.554 -0.000 0.000 2.930 5 T HA 0.357 4.707 4.350 -0.000 0.000 0.306 5 T C 0.835 175.535 174.700 -0.000 0.000 1.045 5 T CA 0.697 62.797 62.100 -0.000 0.000 1.134 5 T CB 0.234 69.102 68.868 -0.000 0.000 0.961 5 T HN 0.648 8.888 8.240 -0.000 0.000 0.545 6 I N 0.109 120.679 120.570 -0.000 0.000 2.385 6 I HA 0.453 4.623 4.170 -0.000 0.000 0.294 6 I C 0.292 176.409 176.117 -0.000 0.000 0.988 6 I CA -1.005 60.295 61.300 -0.000 0.000 1.265 6 I CB 0.924 38.924 38.000 -0.000 0.000 1.388 6 I HN 0.333 8.543 8.210 -0.000 0.000 0.480 7 E N 5.302 125.502 120.200 -0.000 0.000 2.502 7 E HA -0.093 4.257 4.350 -0.000 0.000 0.261 7 E C -0.365 176.235 176.600 -0.000 0.000 0.974 7 E CA 0.429 56.829 56.400 -0.000 0.000 0.936 7 E CB 0.616 30.316 29.700 -0.000 0.000 0.926 7 E HN 0.769 9.129 8.360 -0.000 0.000 0.459 8 E N 1.608 121.808 120.200 -0.000 0.000 2.259 8 E HA 0.264 4.614 4.350 -0.000 0.000 0.281 8 E C -0.364 176.236 176.600 -0.000 0.000 1.027 8 E CA -0.790 55.610 56.400 -0.000 0.000 0.838 8 E CB 0.954 30.654 29.700 -0.000 0.000 1.066 8 E HN 0.220 8.580 8.360 -0.000 0.000 0.401 9 V N 1.600 121.514 119.914 -0.000 0.000 2.644 9 V HA 0.405 4.525 4.120 -0.000 0.000 0.295 9 V C 0.002 176.096 176.094 -0.000 0.000 1.053 9 V CA -0.689 61.611 62.300 -0.000 0.000 0.987 9 V CB 1.391 33.214 31.823 -0.000 0.000 1.006 9 V HN 0.732 8.922 8.190 -0.000 0.000 0.472 10 D N 0.000 120.400 120.400 -0.000 0.000 6.856 10 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 10 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 10 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 10 D HN 0.000 8.370 8.370 -0.000 0.000 0.683