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 1l7z_1_B DATA FIRST_RESID 201 DATA SEQUENCE GGKLSK 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 201 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 201 G C 0.000 174.900 174.900 -0.000 0.000 0.946 201 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 202 G N 0.366 109.166 108.800 -0.000 0.000 2.742 202 G HA2 0.513 4.473 3.960 -0.000 0.000 0.204 202 G HA3 0.513 4.473 3.960 -0.000 0.000 0.204 202 G C 0.624 175.524 174.900 -0.000 0.000 1.126 202 G CA 1.455 46.554 45.100 -0.000 0.000 0.829 202 G HN 0.863 9.153 8.290 -0.000 0.000 0.574 203 K N -1.924 118.476 120.400 -0.000 0.000 2.395 203 K HA 0.707 5.027 4.320 -0.000 0.000 0.272 203 K C -1.066 175.534 176.600 -0.000 0.000 0.984 203 K CA -0.836 55.451 56.287 -0.000 0.000 0.816 203 K CB 0.491 32.991 32.500 -0.000 0.000 1.504 203 K HN 0.050 8.300 8.250 -0.000 0.000 0.375 204 L N -1.104 120.119 121.223 -0.000 0.000 3.291 204 L HA 0.395 4.735 4.340 -0.000 0.000 0.223 204 L C 0.140 177.010 176.870 -0.000 0.000 1.945 204 L CA -0.914 53.926 54.840 -0.000 0.000 2.049 204 L CB 0.945 43.004 42.059 -0.000 0.000 2.006 204 L HN 0.736 8.966 8.230 -0.000 0.000 0.571 205 S N 0.086 115.786 115.700 -0.000 0.000 2.694 205 S HA 0.560 5.030 4.470 -0.000 0.000 0.278 205 S C 0.048 174.648 174.600 -0.000 0.000 1.152 205 S CA 0.170 58.370 58.200 -0.000 0.000 1.010 205 S CB 1.162 64.362 63.200 -0.000 0.000 1.104 205 S HN 0.370 8.680 8.310 -0.000 0.000 0.547 206 K N 0.000 120.400 120.400 -0.000 0.000 2.780 206 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 206 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 206 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 206 K HN 0.000 8.250 8.250 -0.000 0.000 0.543