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_D 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 1.827 123.050 121.223 -0.000 0.000 2.344 2 L HA 0.756 5.096 4.340 -0.000 0.000 0.272 2 L C -0.408 176.462 176.870 -0.000 0.000 1.035 2 L CA -0.715 54.125 54.840 -0.000 0.000 0.807 2 L CB 1.548 43.607 42.059 -0.000 0.000 1.237 2 L HN 0.811 9.041 8.230 -0.000 0.000 0.442 3 K N 1.108 121.508 120.400 -0.000 0.000 2.536 3 K HA 0.555 4.875 4.320 -0.000 0.000 0.269 3 K C -1.379 175.221 176.600 -0.000 0.000 0.965 3 K CA -1.085 55.202 56.287 -0.000 0.000 0.860 3 K CB 1.834 34.334 32.500 -0.000 0.000 1.423 3 K HN 0.217 8.467 8.250 -0.000 0.000 0.438 4 L N 2.784 124.007 121.223 -0.000 0.000 2.462 4 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 4 L C 0.643 177.513 176.870 -0.000 0.000 1.166 4 L CA 0.113 54.953 54.840 -0.000 0.000 0.880 4 L CB 0.311 42.370 42.059 -0.000 0.000 1.142 4 L HN 0.844 9.074 8.230 -0.000 0.000 0.473 5 M N 2.854 122.454 119.600 -0.000 0.000 2.276 5 M HA 0.180 4.660 4.480 -0.000 0.000 0.262 5 M C 0.819 177.119 176.300 -0.000 0.000 1.098 5 M CA 1.277 56.577 55.300 -0.000 0.000 1.167 5 M CB -1.329 31.271 32.600 -0.000 0.000 1.337 5 M HN 0.771 9.061 8.290 -0.000 0.000 0.446 6 T N -2.147 112.407 114.554 -0.000 0.000 2.649 6 T HA 0.505 4.855 4.350 -0.000 0.000 0.305 6 T C -0.622 174.078 174.700 -0.000 0.000 1.409 6 T CA -0.762 61.338 62.100 -0.000 0.000 1.021 6 T CB 1.771 70.639 68.868 -0.000 0.000 1.726 6 T HN 0.224 8.464 8.240 -0.000 0.000 0.475 7 T N -0.751 113.803 114.554 -0.000 0.000 2.879 7 T HA 0.765 5.115 4.350 -0.000 0.000 0.290 7 T C -0.133 174.567 174.700 -0.000 0.000 0.993 7 T CA -0.503 61.597 62.100 -0.000 0.000 0.975 7 T CB 1.052 69.920 68.868 -0.000 0.000 0.981 7 T HN 1.474 9.714 8.240 -0.000 0.000 0.439 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