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 3boo_1_B DATA FIRST_RESID 2 DATA SEQUENCE RATKML 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 2 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 A N 1.280 124.100 122.820 -0.000 0.000 1.972 3 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 3 A C 1.904 179.488 177.584 -0.000 0.000 1.169 3 A CA 2.136 54.173 52.037 -0.000 0.000 0.635 3 A CB -0.892 18.108 19.000 -0.000 0.000 0.810 3 A HN 0.896 9.046 8.150 -0.000 0.000 0.446 4 T N -0.590 113.964 114.554 -0.000 0.000 3.098 4 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 4 T C 1.583 176.283 174.700 -0.000 0.000 1.145 4 T CA 1.199 63.299 62.100 -0.000 0.000 1.092 4 T CB -0.497 68.371 68.868 -0.000 0.000 0.908 4 T HN 0.774 9.014 8.240 -0.000 0.000 0.526 5 K N 0.781 121.181 120.400 -0.000 0.000 2.152 5 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 5 K C 1.856 178.456 176.600 -0.000 0.000 1.048 5 K CA 1.118 57.405 56.287 -0.000 0.000 0.933 5 K CB -0.437 32.063 32.500 -0.000 0.000 0.721 5 K HN 0.258 8.508 8.250 -0.000 0.000 0.447 6 M N 1.196 120.796 119.600 -0.000 0.000 2.562 6 M HA 0.169 4.649 4.480 -0.000 0.000 0.257 6 M C 1.055 177.355 176.300 -0.000 0.000 1.099 6 M CA 0.422 55.722 55.300 -0.000 0.000 1.099 6 M CB -0.763 31.837 32.600 -0.000 0.000 1.427 6 M HN 0.133 8.423 8.290 -0.000 0.000 0.489 7 L N 0.000 121.223 121.223 -0.000 0.000 2.949 7 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 7 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 7 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 7 L HN 0.000 8.230 8.230 -0.000 0.000 0.502