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 1l6o_1_F DATA FIRST_RESID 1 DATA SEQUENCE SLKLMTTV 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 L N 3.726 124.949 121.223 -0.000 0.000 2.334 2 L HA 0.639 4.979 4.340 -0.000 0.000 0.277 2 L C 0.010 176.880 176.870 -0.000 0.000 1.075 2 L CA -0.520 54.320 54.840 -0.000 0.000 0.804 2 L CB 1.431 43.490 42.059 -0.000 0.000 1.174 2 L HN 0.681 8.911 8.230 -0.000 0.000 0.438 3 K N 3.321 123.721 120.400 -0.000 0.000 2.427 3 K HA 0.428 4.748 4.320 -0.000 0.000 0.252 3 K C -1.180 175.420 176.600 -0.000 0.000 0.931 3 K CA -0.947 55.340 56.287 -0.000 0.000 0.793 3 K CB 2.675 35.175 32.500 -0.000 0.000 1.211 3 K HN 0.243 8.493 8.250 -0.000 0.000 0.426 4 L N 3.944 125.167 121.223 -0.000 0.000 2.477 4 L HA 0.068 4.408 4.340 -0.000 0.000 0.272 4 L C 0.671 177.541 176.870 -0.000 0.000 1.157 4 L CA 0.489 55.329 54.840 -0.000 0.000 0.889 4 L CB 0.334 42.393 42.059 -0.000 0.000 1.158 4 L HN 0.746 8.976 8.230 -0.000 0.000 0.473 5 M N 2.972 122.572 119.600 -0.000 0.000 2.299 5 M HA 0.216 4.696 4.480 -0.000 0.000 0.264 5 M C 0.572 176.872 176.300 -0.000 0.000 1.095 5 M CA 1.026 56.327 55.300 -0.000 0.000 1.165 5 M CB -0.958 31.642 32.600 -0.000 0.000 1.349 5 M HN 0.756 9.046 8.290 -0.000 0.000 0.446 6 T N -1.512 113.042 114.554 -0.000 0.000 2.654 6 T HA 0.431 4.781 4.350 -0.000 0.000 0.303 6 T C -0.553 174.147 174.700 -0.000 0.000 1.656 6 T CA -0.841 61.259 62.100 -0.000 0.000 0.971 6 T CB 1.903 70.771 68.868 -0.000 0.000 1.811 6 T HN 0.272 8.512 8.240 -0.000 0.000 0.483 7 T N -1.487 113.067 114.554 -0.000 0.000 2.906 7 T HA 0.861 5.211 4.350 -0.000 0.000 0.295 7 T C -0.195 174.505 174.700 -0.000 0.000 1.061 7 T CA -0.324 61.776 62.100 -0.000 0.000 1.000 7 T CB 1.456 70.324 68.868 -0.000 0.000 1.103 7 T HN 1.763 10.003 8.240 -0.000 0.000 0.486 8 V N 0.000 119.914 119.914 -0.000 0.000 2.409 8 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 8 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 8 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 8 V HN 0.000 8.190 8.190 -0.000 0.000 0.556