============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 3 0.840 -9.511 22.612 68.417 -99.200 -91.000 PHE 6 1.000 -3.699 18.455 64.958 -99.200 -91.000 HIS 18 0.900 -11.005 20.527 49.748 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hroA1 VAL 834 HA 0.02 -0.12 0.23 -0.75 4.13 3.51 3hroA1 VAL 834 HB -0.02 0.00 0.06 -0.04 2.12 2.12 3hroA1 VAL 834 HG13 0.06 -0.01 -0.19 -0.04 0.97 0.79 3hroA1 VAL 834 HG23 0.02 0.00 0.02 -0.04 0.95 0.95 3hroA1 SER 835 H 0.04 0.05 0.11 -0.55 8.46 8.11 3hroA1 SER 835 HA 0.06 0.22 0.57 -0.75 4.49 4.58 3hroA1 SER 835 HB2 0.08 -0.06 0.16 -0.04 3.95 4.09 3hroA1 SER 835 HB3 0.05 0.13 0.12 -0.04 3.93 4.17 3hroA1 TYR 836 H 0.19 0.20 0.19 -0.55 8.29 8.32 3hroA1 TYR 836 HA 0.10 0.13 0.44 -0.75 4.56 4.49 3hroA1 TYR 836 HB2 0.03 0.09 0.15 -0.04 3.06 3.29 3hroA1 TYR 836 HB3 0.03 -0.04 0.18 -0.04 2.98 3.12 3hroA1 TYR 836 HD2 0.05 -0.01 -0.07 -0.04 7.15 7.08 3hroA1 TYR 836 HE2 0.05 0.03 -0.03 -0.04 6.85 6.85 3hroA1 GLU 837 H 0.21 0.10 -0.07 -0.55 8.60 8.29 3hroA1 GLU 837 HA -0.02 0.10 0.36 -0.75 4.29 3.98 3hroA1 GLU 837 HB2 0.08 -0.05 0.09 -0.04 2.09 2.16 3hroA1 GLU 837 HB3 0.04 0.07 -0.04 -0.04 1.99 2.02 3hroA1 GLU 837 HG2 0.14 0.05 0.04 -0.04 2.34 2.52 3hroA1 GLU 837 HG3 0.23 -0.05 0.07 -0.04 2.34 2.54 3hroA1 GLU 838 H 0.04 0.08 -0.21 -0.55 8.60 7.97 3hroA1 GLU 838 HA -0.01 0.08 0.44 -0.75 4.29 4.05 3hroA1 GLU 838 HB2 0.02 0.04 0.06 -0.04 2.09 2.16 3hroA1 GLU 838 HB3 0.02 -0.02 0.09 -0.04 1.99 2.04 3hroA1 GLU 838 HG2 0.06 0.09 0.08 -0.04 2.34 2.53 3hroA1 GLU 838 HG3 0.08 0.08 -0.15 -0.04 2.34 2.31 3hroA1 PHE 839 H 0.11 0.42 -0.22 -0.55 8.34 8.10 3hroA1 PHE 839 HA -0.06 0.03 0.42 -0.75 4.62 4.25 3hroA1 PHE 839 HB2 -0.05 0.08 0.03 -0.04 3.15 3.17 3hroA1 PHE 839 HB3 -0.13 0.07 0.15 -0.04 3.06 3.11 3hroA1 PHE 839 HD2 -0.07 0.01 -0.03 -0.04 7.28 7.14 3hroA1 PHE 839 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.30 3hroA1 PHE 839 HZ -0.02 0.01 -0.02 -0.04 7.32 7.26 3hroA1 GLN 840 H -0.23 0.67 -0.07 -0.55 8.47 8.30 3hroA1 GLN 840 HA -0.35 -0.02 0.44 -0.75 4.36 3.68 3hroA1 GLN 840 HB2 -0.35 0.11 0.13 -0.04 2.15 2.01 3hroA1 GLN 840 HB3 -0.22 -0.04 0.02 -0.04 2.02 1.74 3hroA1 GLN 840 HG2 -0.92 0.08 0.07 -0.04 2.40 1.59 3hroA1 GLN 840 HG3 -1.10 -0.03 -0.01 -0.04 2.39 1.22 3hroA1 GLN 840 HE21 0.04 0.01 -0.01 -0.04 6.97 6.97 3hroA1 GLN 840 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.64 3hroA1 VAL 841 H -0.13 0.41 -0.29 -0.55 8.24 7.68 3hroA1 VAL 841 HA -0.09 0.01 0.45 -0.75 4.13 3.75 3hroA1 VAL 841 HB -0.07 0.24 0.19 -0.04 2.12 2.44 3hroA1 VAL 841 HG13 -0.05 -0.02 -0.09 -0.04 0.97 0.77 3hroA1 VAL 841 HG23 -0.04 0.05 0.07 -0.04 0.95 0.99 3hroA1 LEU 842 H -0.19 0.41 -0.21 -0.55 8.37 7.84 3hroA1 LEU 842 HA -0.12 0.03 0.47 -0.75 4.35 3.97 3hroA1 LEU 842 HB2 -0.11 0.04 0.14 -0.04 1.64 1.67 3hroA1 LEU 842 HB3 -0.29 0.10 0.14 -0.04 1.64 1.55 3hroA1 LEU 842 HG -0.12 -0.05 -0.01 -0.04 1.64 1.42 3hroA1 LEU 842 HD13 -0.06 -0.01 0.04 -0.04 0.93 0.86 3hroA1 LEU 842 HD23 -0.04 0.00 0.00 -0.04 0.89 0.82 3hroA1 VAL 843 H -0.41 0.49 -0.00 -0.55 8.24 7.76 3hroA1 VAL 843 HA -0.26 0.01 0.42 -0.75 4.13 3.54 3hroA1 VAL 843 HB -0.28 0.07 0.17 -0.04 2.12 2.03 3hroA1 VAL 843 HG13 -0.13 -0.01 -0.07 -0.04 0.97 0.73 3hroA1 VAL 843 HG23 -0.74 0.07 0.01 -0.04 0.95 0.25 3hroA1 ARG 844 H -0.16 0.67 -0.15 -0.55 8.46 8.26 3hroA1 ARG 844 HA -0.09 0.00 0.43 -0.75 4.34 3.93 3hroA1 ARG 844 HB2 -0.09 0.19 0.20 -0.04 1.90 2.16 3hroA1 ARG 844 HB3 -0.07 -0.04 -0.03 -0.04 1.80 1.62 3hroA1 ARG 844 HG2 -0.05 -0.05 0.06 -0.04 1.67 1.59 3hroA1 ARG 844 HG3 -0.08 0.02 0.06 -0.04 1.67 1.63 3hroA1 ARG 844 HD2 -0.04 -0.00 0.01 -0.04 3.22 3.14 3hroA1 ARG 844 HD3 -0.03 -0.03 -0.00 -0.04 3.22 3.13 3hroA1 ARG 845 H -0.11 0.45 -0.20 -0.55 8.46 8.04 3hroA1 ARG 845 HA -0.08 0.02 0.49 -0.75 4.34 4.02 3hroA1 ARG 845 HB2 -0.07 0.06 0.14 -0.04 1.90 1.99 3hroA1 ARG 845 HB3 -0.08 0.11 0.17 -0.04 1.80 1.95 3hroA1 ARG 845 HG2 -0.05 -0.00 0.00 -0.04 1.67 1.58 3hroA1 ARG 845 HG3 -0.06 -0.02 -0.18 -0.04 1.67 1.37 3hroA1 ARG 845 HD2 -0.04 0.00 0.02 -0.04 3.22 3.16 3hroA1 ARG 845 HD3 -0.06 -0.10 0.17 -0.04 3.22 3.19 3hroA1 VAL 846 H -0.12 0.61 -0.04 -0.55 8.24 8.15 3hroA1 VAL 846 HA -0.08 0.01 0.49 -0.75 4.13 3.79 3hroA1 VAL 846 HB -0.12 0.12 0.21 -0.04 2.12 2.28 3hroA1 VAL 846 HG13 -0.07 -0.01 -0.11 -0.04 0.97 0.74 3hroA1 VAL 846 HG23 -0.08 0.02 0.05 -0.04 0.95 0.90 3hroA1 ASP 847 H -0.13 0.63 -0.09 -0.55 8.40 8.25 3hroA1 ASP 847 HA -0.19 -0.01 0.42 -0.75 4.63 4.11 3hroA1 ASP 847 HB2 -0.11 0.04 0.14 -0.04 2.71 2.75 3hroA1 ASP 847 HB3 -0.15 0.12 0.16 -0.04 2.70 2.80 3hroA1 ARG 848 H -0.17 0.48 -0.25 -0.55 8.46 7.98 3hroA1 ARG 848 HA -0.27 0.00 0.41 -0.75 4.34 3.73 3hroA1 ARG 848 HB2 -0.08 0.08 0.17 -0.04 1.90 2.03 3hroA1 ARG 848 HB3 -0.08 0.13 0.19 -0.04 1.80 2.01 3hroA1 ARG 848 HG2 -0.01 -0.08 0.08 -0.04 1.67 1.61 3hroA1 ARG 848 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 3hroA1 ARG 848 HD2 -0.04 0.05 -0.11 -0.04 3.22 3.08 3hroA1 ARG 848 HD3 -0.01 -0.04 -0.05 -0.04 3.22 3.07 3hroA1 MET 849 H -0.11 0.63 -0.07 -0.55 8.47 8.37 3hroA1 MET 849 HA -0.04 -0.03 0.50 -0.75 4.52 4.20 3hroA1 MET 849 HB2 -0.06 0.12 0.19 -0.04 2.15 2.35 3hroA1 MET 849 HB3 -0.04 -0.07 0.06 -0.04 2.03 1.95 3hroA1 MET 849 HG2 -0.03 -0.06 0.06 -0.04 2.63 2.55 3hroA1 MET 849 HG3 -0.05 0.17 0.12 -0.04 2.56 2.75 3hroA1 MET 849 HE3 -0.03 -0.01 0.00 -0.04 2.10 2.02 3hroA1 GLU 850 H -0.14 0.58 -0.19 -0.55 8.60 8.30 3hroA1 GLU 850 HA -0.01 0.00 0.49 -0.75 4.29 4.01 3hroA1 GLU 850 HB2 -0.10 0.15 0.14 -0.04 2.09 2.24 3hroA1 GLU 850 HB3 0.02 -0.06 0.07 -0.04 1.99 1.98 3hroA1 GLU 850 HG2 -0.03 -0.06 0.04 -0.04 2.34 2.24 3hroA1 GLU 850 HG3 -0.09 0.37 0.08 -0.04 2.34 2.66 3hroA1 HIS 851 H -0.15 0.46 -0.27 -0.55 8.41 7.90 3hroA1 HIS 851 HA -0.01 0.01 0.52 -0.75 4.63 4.40 3hroA1 HIS 851 HB2 -0.01 0.21 0.22 -0.04 3.26 3.65 3hroA1 HIS 851 HB3 -0.01 -0.07 0.07 -0.04 3.20 3.16 3hroA1 HIS 851 HD2 -0.01 -0.08 -0.13 -0.04 6.97 6.71 3hroA1 HIS 851 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.62 3hroA1 SER 852 H 0.04 0.48 0.01 -0.55 8.46 8.45 3hroA1 SER 852 HA 0.03 0.01 0.47 -0.75 4.49 4.24 3hroA1 SER 852 HB2 -0.00 0.11 0.22 -0.04 3.95 4.24 3hroA1 SER 852 HB3 0.01 -0.04 0.05 -0.04 3.93 3.91 3hroA1 ILE 853 H 0.02 0.66 -0.15 -0.55 8.25 8.22 3hroA1 ILE 853 HA 0.01 -0.01 0.47 -0.75 4.18 3.90 3hroA1 ILE 853 HB 0.01 0.13 0.19 -0.04 1.89 2.18 3hroA1 ILE 853 HG12 -0.00 -0.06 0.04 -0.04 1.49 1.43 3hroA1 ILE 853 HG13 -0.00 0.18 0.10 -0.04 1.21 1.45 3hroA1 ILE 853 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.79 3hroA1 ILE 853 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.79 3hroA1 GLY 854 H 0.04 0.54 -0.16 -0.55 8.43 8.31 3hroA1 GLY 854 HA2 0.02 -0.00 0.48 -0.51 4.01 3.99 3hroA1 GLY 854 HA3 0.03 0.08 0.36 -0.51 4.01 3.97 3hroA1 SER 855 H 0.03 0.55 -0.15 -0.55 8.46 8.34 3hroA1 SER 855 HA 0.00 0.01 0.46 -0.75 4.49 4.21 3hroA1 SER 855 HB2 0.02 0.11 0.17 -0.04 3.95 4.21 3hroA1 SER 855 HB3 0.01 -0.06 0.05 -0.04 3.93 3.89 3hroA1 ILE 856 H 0.01 0.53 -0.12 -0.55 8.25 8.11 3hroA1 ILE 856 HA 0.00 0.00 0.49 -0.75 4.18 3.93 3hroA1 ILE 856 HB 0.01 0.14 0.21 -0.04 1.89 2.21 3hroA1 ILE 856 HG12 0.00 -0.06 0.06 -0.04 1.49 1.45 3hroA1 ILE 856 HG13 0.01 0.16 0.11 -0.04 1.21 1.44 3hroA1 ILE 856 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 3hroA1 ILE 856 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.78 3hroA1 VAL 857 H 0.01 0.63 -0.12 -0.55 8.24 8.21 3hroA1 VAL 857 HA 0.00 -0.01 0.46 -0.75 4.13 3.84 3hroA1 VAL 857 HB 0.01 0.14 0.19 -0.04 2.12 2.41 3hroA1 VAL 857 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.87 3hroA1 VAL 857 HG23 0.01 0.09 0.07 -0.04 0.95 1.07 3hroA1 SER 858 H 0.00 0.53 -0.18 -0.55 8.46 8.27 3hroA1 SER 858 HA 0.00 0.01 0.44 -0.75 4.49 4.19 3hroA1 SER 858 HB2 0.00 0.13 0.18 -0.04 3.95 4.22 3hroA1 SER 858 HB3 -0.00 -0.06 0.04 -0.04 3.93 3.87 3hroA1 LYS 859 H 0.00 0.51 -0.13 -0.55 8.42 8.25 3hroA1 LYS 859 HA -0.00 0.03 0.51 -0.75 4.32 4.11 3hroA1 LYS 859 HB2 0.00 0.11 0.22 -0.04 1.87 2.15 3hroA1 LYS 859 HB3 0.00 -0.06 0.00 -0.04 1.79 1.70 3hroA1 LYS 859 HG2 0.00 -0.05 0.05 -0.04 1.46 1.42 3hroA1 LYS 859 HG3 0.00 0.17 0.09 -0.04 1.46 1.68 3hroA1 LYS 859 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 3hroA1 LYS 859 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 3hroA1 LYS 859 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 3hroA1 LYS 859 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 3hroA1 ILE 860 H 0.00 0.69 -0.02 -0.55 8.25 8.38 3hroA1 ILE 860 HA 0.00 0.02 0.53 -0.75 4.18 3.97 3hroA1 ILE 860 HB 0.00 0.02 0.13 -0.04 1.89 2.00 3hroA1 ILE 860 HG12 0.00 0.00 0.01 -0.04 1.49 1.46 3hroA1 ILE 860 HG13 0.00 -0.02 -0.11 -0.04 1.21 1.04 3hroA1 ILE 860 HG23 0.00 0.04 0.12 -0.04 0.93 1.04 3hroA1 ILE 860 HD13 0.00 -0.02 0.08 -0.04 0.88 0.90 3hroA1 ASP 861 H 0.00 0.60 -0.18 -0.55 8.40 8.28 3hroA1 ASP 861 HA 0.00 0.01 0.49 -0.75 4.63 4.38 3hroA1 ASP 861 HB2 0.00 0.13 0.16 -0.04 2.71 2.97 3hroA1 ASP 861 HB3 0.00 -0.05 0.04 -0.04 2.70 2.65 3hroA1 ALA 862 H -0.00 0.38 -0.34 -0.55 8.40 7.90 3hroA1 ALA 862 HA -0.00 0.02 0.47 -0.75 4.34 4.08 3hroA1 ALA 862 HB3 -0.00 0.05 0.15 -0.04 1.41 1.56 3hroA1 VAL 863 H -0.00 0.49 -0.09 -0.55 8.24 8.09 3hroA1 VAL 863 HA -0.00 0.01 0.44 -0.75 4.13 3.82 3hroA1 VAL 863 HB 0.00 0.11 0.22 -0.04 2.12 2.40 3hroA1 VAL 863 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.79 3hroA1 VAL 863 HG23 -0.00 0.02 0.06 -0.04 0.95 0.99 3hroA1 ILE 864 H 0.00 0.63 -0.13 -0.55 8.25 8.20 3hroA1 ILE 864 HA -0.00 -0.01 0.42 -0.75 4.18 3.83 3hroA1 ILE 864 HB 0.00 0.12 0.19 -0.04 1.89 2.16 3hroA1 ILE 864 HG12 0.00 -0.06 0.05 -0.04 1.49 1.44 3hroA1 ILE 864 HG13 0.00 0.17 0.11 -0.04 1.21 1.45 3hroA1 ILE 864 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.78 3hroA1 ILE 864 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.79 3hroA1 VAL 865 H -0.00 0.45 -0.28 -0.55 8.24 7.86 3hroA1 VAL 865 HA -0.00 0.01 0.45 -0.75 4.13 3.83 3hroA1 VAL 865 HB -0.00 0.12 0.17 -0.04 2.12 2.37 3hroA1 VAL 865 HG13 -0.00 -0.02 -0.08 -0.04 0.97 0.83 3hroA1 VAL 865 HG23 -0.00 0.03 0.06 -0.04 0.95 1.00 3hroA1 LYS 866 H -0.00 0.49 -0.11 -0.55 8.42 8.25 3hroA1 LYS 866 HA -0.00 0.00 0.39 -0.75 4.32 3.95 3hroA1 LYS 866 HB2 -0.00 0.12 0.16 -0.04 1.87 2.11 3hroA1 LYS 866 HB3 -0.00 -0.06 0.03 -0.04 1.79 1.71 3hroA1 LYS 866 HG2 -0.00 -0.06 0.03 -0.04 1.46 1.39 3hroA1 LYS 866 HG3 -0.00 0.30 0.10 -0.04 1.46 1.82 3hroA1 LYS 866 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.62 3hroA1 LYS 866 HD3 -0.00 -0.04 -0.01 -0.04 1.68 1.60 3hroA1 LYS 866 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 3hroA1 LYS 866 HE3 -0.00 0.01 -0.14 -0.04 2.99 2.82 3hroA1 LEU 867 H -0.00 0.49 -0.22 -0.55 8.37 8.09 3hroA1 LEU 867 HA -0.00 0.02 0.50 -0.75 4.35 4.12 3hroA1 LEU 867 HB2 -0.00 0.12 0.16 -0.04 1.64 1.88 3hroA1 LEU 867 HB3 -0.00 -0.03 0.01 -0.04 1.64 1.57 3hroA1 LEU 867 HG -0.00 0.02 0.01 -0.04 1.64 1.62 3hroA1 LEU 867 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 3hroA1 LEU 867 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.85 3hroA1 GLU 868 H -0.00 0.46 -0.09 -0.55 8.60 8.43 3hroA1 GLU 868 HA -0.00 0.02 0.46 -0.75 4.29 4.02 3hroA1 GLU 868 HB2 -0.00 0.09 0.13 -0.04 2.09 2.27 3hroA1 GLU 868 HB3 -0.00 -0.07 0.05 -0.04 1.99 1.93 3hroA1 GLU 868 HG2 -0.00 -0.07 0.05 -0.04 2.34 2.28 3hroA1 GLU 868 HG3 -0.00 0.36 0.12 -0.04 2.34 2.78 3hroA1 ILE 869 H -0.00 0.39 -0.30 -0.55 8.25 7.79 3hroA1 ILE 869 HA -0.00 0.15 0.82 -0.75 4.18 4.40 3hroA1 ILE 869 HB -0.00 -0.08 0.15 -0.04 1.89 1.92 3hroA1 ILE 869 HG12 -0.00 0.26 0.11 -0.04 1.49 1.82 3hroA1 ILE 869 HG13 -0.00 -0.02 -0.21 -0.04 1.21 0.94 3hroA1 ILE 869 HG23 -0.00 0.01 -0.03 -0.04 0.93 0.86 3hroA1 ILE 869 HD13 -0.00 -0.05 -0.05 -0.04 0.88 0.74 3hroA1 MET 870 H -0.00 0.27 -0.52 -0.55 8.47 7.67 3hroA1 MET 870 HA -0.00 0.10 0.35 -0.75 4.52 4.22 3hroA1 MET 870 HB2 -0.00 0.24 0.19 -0.04 2.15 2.54 3hroA1 MET 870 HB3 -0.00 -0.02 0.11 -0.04 2.03 2.08 3hroA1 MET 870 HG2 -0.00 -0.05 0.05 -0.04 2.63 2.59 3hroA1 MET 870 HG3 -0.00 -0.01 0.02 -0.04 2.56 2.53 3hroA1 MET 870 HE3 -0.00 -0.01 0.03 -0.04 2.10 2.08