============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 4 0.840 1.550 -2.265 21.954 -99.200 -91.000 PHE 5 1.000 -6.135 0.119 28.498 -99.200 -91.000 PHE 11 1.000 -8.636 -1.977 37.832 -99.200 -91.000 PHE 14 1.000 -3.635 -3.217 40.170 -99.200 -91.000 TRP 20 1.040 -7.564 -0.305 42.928 -99.200 -91.000 TRP6 20 1.020 -8.762 0.669 44.726 -99.200 -91.000 TYR 29 0.840 -8.424 10.399 47.942 -99.200 -91.000 PHE 33 1.000 -9.684 3.040 49.526 -99.200 -91.000 TYR 38 0.840 -13.164 -0.680 53.123 -99.200 -91.000 HIS 62 0.900 -9.348 13.046 43.382 -99.200 -91.000 HIS 79 0.900 -19.927 -9.119 39.374 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h8mB1 GLU 912 HA 0.15 0.04 0.24 -0.75 4.29 3.96 3h8mB1 ASN 913 H 0.06 0.45 0.14 -0.55 8.53 8.64 3h8mB1 ASN 913 HA 0.01 0.16 0.49 -0.75 4.76 4.66 3h8mB1 ASN 913 HB2 0.00 -0.16 0.21 -0.04 2.88 2.89 3h8mB1 ASN 913 HB3 0.06 0.23 -0.02 -0.04 2.79 3.02 3h8mB1 ASN 913 HD21 0.25 0.01 -0.04 -0.04 7.03 7.21 3h8mB1 ASN 913 HD22 0.14 0.08 -0.05 -0.04 7.74 7.88 3h8mB1 LEU 914 H -0.08 0.16 0.11 -0.55 8.37 8.02 3h8mB1 LEU 914 HA -0.06 0.15 0.52 -0.75 4.35 4.21 3h8mB1 LEU 914 HB2 -0.20 -0.03 0.13 -0.04 1.64 1.50 3h8mB1 LEU 914 HB3 -0.22 0.04 -0.01 -0.04 1.64 1.40 3h8mB1 LEU 914 HG -0.07 0.04 0.07 -0.04 1.64 1.63 3h8mB1 LEU 914 HD13 -0.06 0.01 -0.03 -0.04 0.93 0.81 3h8mB1 LEU 914 HD23 -0.09 0.00 0.01 -0.04 0.89 0.77 3h8mB1 TYR 915 H 0.05 -0.03 -0.31 -0.55 8.29 7.44 3h8mB1 TYR 915 HA 0.04 0.16 0.56 -0.75 4.56 4.56 3h8mB1 TYR 915 HB2 0.07 -0.06 0.05 -0.04 3.06 3.08 3h8mB1 TYR 915 HB3 0.07 0.04 -0.10 -0.04 2.98 2.95 3h8mB1 TYR 915 HD2 0.02 0.03 -0.01 -0.04 7.15 7.16 3h8mB1 TYR 915 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 3h8mB1 PHE 916 H 0.27 0.04 -0.13 -0.55 8.34 7.96 3h8mB1 PHE 916 HA 0.03 0.15 0.84 -0.75 4.62 4.88 3h8mB1 PHE 916 HB2 0.03 0.03 -0.08 -0.04 3.15 3.09 3h8mB1 PHE 916 HB3 0.05 0.00 0.09 -0.04 3.06 3.16 3h8mB1 PHE 916 HD2 0.00 0.06 -0.05 -0.04 7.28 7.25 3h8mB1 PHE 916 HE2 -0.03 0.04 -0.38 -0.04 7.38 6.97 3h8mB1 PHE 916 HZ -0.01 0.13 -0.32 -0.04 7.32 7.07 3h8mB1 GLN 917 H -0.17 0.19 0.05 -0.55 8.47 8.00 3h8mB1 GLN 917 HA -0.15 0.18 0.30 -0.75 4.36 3.94 3h8mB1 GLY 918 H -1.26 -0.02 -0.27 -0.55 8.43 6.34 3h8mB1 GLY 918 HA2 -0.54 0.08 0.23 -0.51 4.01 3.27 3h8mB1 GLY 918 HA3 -0.29 0.18 0.72 -0.51 4.01 4.11 3h8mB1 THR 919 H -0.37 0.11 0.05 -0.55 8.28 7.52 3h8mB1 THR 919 HA 0.06 0.26 0.96 -0.75 4.39 4.92 3h8mB1 THR 919 HB 0.02 0.04 0.07 -0.04 4.32 4.40 3h8mB1 THR 919 HG23 -0.06 0.01 -0.15 -0.04 1.22 0.98 3h8mB1 PRO 920 HA 0.10 0.07 0.50 -0.51 4.44 4.60 3h8mB1 PRO 920 HB2 -0.59 0.01 -0.15 -0.04 2.28 1.51 3h8mB1 PRO 920 HB3 -0.11 0.05 0.04 -0.04 2.02 1.96 3h8mB1 PRO 920 HG2 -0.35 0.03 0.01 -0.04 2.03 1.68 3h8mB1 PRO 920 HG3 0.04 0.08 0.03 -0.04 2.03 2.14 3h8mB1 PRO 920 HD2 -0.17 0.08 0.16 -0.04 3.68 3.71 3h8mB1 PRO 920 HD3 0.15 0.21 0.24 -0.04 3.65 4.20 3h8mB1 ASP 921 H -0.16 0.16 0.13 -0.55 8.40 7.98 3h8mB1 ASP 921 HA -0.15 0.18 0.75 -0.75 4.63 4.65 3h8mB1 ASP 921 HB2 -0.08 0.08 0.11 -0.04 2.71 2.78 3h8mB1 ASP 921 HB3 -0.15 -0.00 0.21 -0.04 2.70 2.72 3h8mB1 PHE 922 H -0.06 0.32 0.10 -0.55 8.34 8.15 3h8mB1 PHE 922 HA -0.16 0.12 0.42 -0.75 4.62 4.25 3h8mB1 PHE 922 HB2 0.03 0.07 0.03 -0.04 3.15 3.24 3h8mB1 PHE 922 HB3 0.12 -0.02 0.11 -0.04 3.06 3.22 3h8mB1 PHE 922 HD2 0.70 -0.03 -0.12 -0.04 7.28 7.79 3h8mB1 PHE 922 HE2 0.30 0.01 -0.02 -0.04 7.38 7.63 3h8mB1 PHE 922 HZ 0.23 0.02 -0.02 -0.04 7.32 7.51 3h8mB1 THR 923 H -0.07 0.07 -0.39 -0.55 8.28 7.34 3h8mB1 THR 923 HA 0.00 0.16 0.42 -0.75 4.39 4.22 3h8mB1 THR 923 HB -0.02 0.05 0.09 -0.04 4.32 4.40 3h8mB1 THR 923 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.11 3h8mB1 THR 924 H -0.32 0.18 -0.41 -0.55 8.28 7.19 3h8mB1 THR 924 HA -0.09 0.16 0.53 -0.75 4.39 4.24 3h8mB1 THR 924 HB -0.14 -0.02 0.08 -0.04 4.32 4.20 3h8mB1 THR 924 HG23 -0.14 -0.02 -0.03 -0.04 1.22 1.00 3h8mB1 PHE 925 H -0.10 0.23 -0.35 -0.55 8.34 7.57 3h8mB1 PHE 925 HA 0.07 0.06 0.53 -0.75 4.62 4.53 3h8mB1 PHE 925 HB2 0.09 0.10 0.04 -0.04 3.15 3.35 3h8mB1 PHE 925 HB3 0.13 -0.12 -0.01 -0.04 3.06 3.01 3h8mB1 PHE 925 HD2 0.18 0.05 -0.05 -0.04 7.28 7.41 3h8mB1 PHE 925 HE2 0.75 0.01 -0.06 -0.04 7.38 8.04 3h8mB1 PHE 925 HZ 0.27 0.02 -0.06 -0.04 7.32 7.51 3h8mB1 CYS 926 H 0.20 0.09 0.18 -0.55 8.50 8.43 3h8mB1 CYS 926 HA 0.08 0.24 0.69 -0.75 4.58 4.84 3h8mB1 CYS 926 HB2 0.08 -0.07 0.07 -0.04 2.97 3.01 3h8mB1 CYS 926 HB3 0.06 0.01 0.12 -0.04 2.97 3.11 3h8mB1 SER 927 H 0.15 0.16 -0.07 -0.55 8.46 8.16 3h8mB1 SER 927 HA 0.06 0.21 0.57 -0.75 4.49 4.58 3h8mB1 SER 927 HB2 0.04 0.03 0.14 -0.04 3.95 4.12 3h8mB1 SER 927 HB3 0.05 0.23 -0.22 -0.04 3.93 3.95 3h8mB1 VAL 928 H 0.06 0.30 0.03 -0.55 8.24 8.08 3h8mB1 VAL 928 HA 0.14 0.11 0.38 -0.75 4.13 4.01 3h8mB1 VAL 928 HB 0.07 0.01 0.03 -0.04 2.12 2.20 3h8mB1 VAL 928 HG13 0.02 0.03 -0.12 -0.04 0.97 0.86 3h8mB1 VAL 928 HG23 0.06 0.07 -0.35 -0.04 0.95 0.70 3h8mB1 GLY 929 H 0.03 0.13 -0.13 -0.55 8.43 7.91 3h8mB1 GLY 929 HA2 -0.06 0.08 0.38 -0.51 4.01 3.90 3h8mB1 GLY 929 HA3 -0.01 0.11 0.23 -0.51 4.01 3.83 3h8mB1 GLU 930 H 0.01 0.07 -0.27 -0.55 8.60 7.86 3h8mB1 GLU 930 HA -0.06 0.10 0.47 -0.75 4.29 4.05 3h8mB1 GLU 930 HB2 0.10 -0.05 0.11 -0.04 2.09 2.21 3h8mB1 GLU 930 HB3 0.15 0.08 -0.02 -0.04 1.99 2.16 3h8mB1 GLU 930 HG2 0.05 0.08 0.02 -0.04 2.34 2.46 3h8mB1 GLU 930 HG3 0.05 -0.05 0.01 -0.04 2.34 2.30 3h8mB1 TRP 931 H -0.04 0.36 -0.26 -0.55 7.97 7.48 3h8mB1 TRP 931 HA -1.49 0.08 0.51 -0.75 4.62 2.96 3h8mB1 TRP 931 HB2 -0.41 0.01 0.07 -0.04 3.23 2.85 3h8mB1 TRP 931 HB3 -0.33 0.06 0.17 -0.04 3.23 3.08 3h8mB1 TRP 931 HD1 -0.41 -0.00 -0.02 -0.04 7.22 6.75 3h8mB1 TRP 931 HE1 -0.61 0.02 -0.11 -0.04 10.20 9.46 3h8mB1 TRP 931 HE3 -0.43 0.01 0.01 -0.04 7.59 7.14 3h8mB1 TRP 931 HZ2 -0.22 0.08 -0.07 -0.04 7.44 7.20 3h8mB1 TRP 931 HZ3 -1.30 -0.01 -0.08 -0.04 7.13 5.71 3h8mB1 TRP 931 HH2 -0.18 0.02 -0.07 -0.04 7.19 6.91 3h8mB1 LEU 932 H -0.30 0.61 -0.09 -0.55 8.37 8.03 3h8mB1 LEU 932 HA -1.16 0.07 0.16 -0.75 4.35 2.67 3h8mB1 LEU 932 HB2 -0.29 0.06 0.05 -0.04 1.64 1.42 3h8mB1 LEU 932 HB3 -0.35 -0.14 -0.46 -0.04 1.64 0.65 3h8mB1 LEU 932 HG -0.63 0.10 -0.07 -0.04 1.64 1.01 3h8mB1 LEU 932 HD13 -0.21 -0.02 -0.24 -0.04 0.93 0.43 3h8mB1 LEU 932 HD23 -1.05 0.03 -0.13 -0.04 0.89 -0.30 3h8mB1 GLN 933 H -0.26 0.57 -0.15 -0.55 8.47 8.08 3h8mB1 GLN 933 HA -0.18 -0.11 0.52 -0.75 4.36 3.83 3h8mB1 GLN 933 HB2 -0.10 -0.02 0.09 -0.04 2.15 2.07 3h8mB1 GLN 933 HB3 -0.12 0.05 0.13 -0.04 2.02 2.04 3h8mB1 GLN 933 HG2 -0.12 0.18 0.11 -0.04 2.40 2.54 3h8mB1 GLN 933 HG3 -0.07 0.02 -0.23 -0.04 2.39 2.07 3h8mB1 GLN 933 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 3h8mB1 GLN 933 HE22 0.01 0.04 0.00 -0.04 7.69 7.71 3h8mB1 ALA 934 H -0.31 0.43 -0.32 -0.55 8.40 7.65 3h8mB1 ALA 934 HA -0.04 0.01 0.37 -0.75 4.34 3.93 3h8mB1 ALA 934 HB3 -0.04 0.03 0.10 -0.04 1.41 1.47 3h8mB1 ILE 935 H -0.35 0.30 -0.37 -0.55 8.25 7.28 3h8mB1 ILE 935 HA -0.07 0.21 0.82 -0.75 4.18 4.39 3h8mB1 ILE 935 HB -0.12 -0.02 0.11 -0.04 1.89 1.83 3h8mB1 ILE 935 HG12 -0.93 0.18 -0.02 -0.04 1.49 0.67 3h8mB1 ILE 935 HG13 -0.50 -0.06 -0.13 -0.04 1.21 0.48 3h8mB1 ILE 935 HG23 0.08 0.01 -0.11 -0.04 0.93 0.87 3h8mB1 ILE 935 HD13 -0.53 -0.02 -0.10 -0.04 0.88 0.19 3h8mB1 LYS 936 H -0.17 0.43 -0.37 -0.55 8.42 7.76 3h8mB1 LYS 936 HA -0.15 0.01 0.35 -0.75 4.32 3.79 3h8mB1 LYS 936 HB2 -0.12 0.12 0.09 -0.04 1.87 1.92 3h8mB1 LYS 936 HB3 -0.11 -0.08 0.21 -0.04 1.79 1.76 3h8mB1 LYS 936 HG2 -0.08 0.06 -0.01 -0.04 1.46 1.40 3h8mB1 LYS 936 HG3 -0.08 0.04 -0.22 -0.04 1.46 1.17 3h8mB1 LYS 936 HD2 -0.06 -0.05 0.03 -0.04 1.69 1.56 3h8mB1 LYS 936 HD3 -0.05 0.01 -0.01 -0.04 1.68 1.59 3h8mB1 LYS 936 HE2 -0.05 0.05 -0.05 -0.04 2.99 2.90 3h8mB1 LYS 936 HE3 -0.05 -0.04 0.01 -0.04 2.99 2.86 3h8mB1 MET 937 H -0.30 0.81 -0.12 -0.55 8.47 8.31 3h8mB1 MET 937 HA -0.18 0.20 0.90 -0.75 4.52 4.69 3h8mB1 MET 937 HB2 -0.43 0.03 -0.00 -0.04 2.15 1.71 3h8mB1 MET 937 HB3 0.00 -0.10 0.12 -0.04 2.03 2.02 3h8mB1 MET 937 HG2 -0.22 0.33 -0.29 -0.04 2.63 2.40 3h8mB1 MET 937 HG3 -0.20 -0.02 -0.08 -0.04 2.56 2.22 3h8mB1 MET 937 HE3 -0.38 0.04 -0.03 -0.04 2.10 1.69 3h8mB1 GLU 938 H -0.19 0.22 -0.32 -0.55 8.60 7.76 3h8mB1 GLU 938 HA -0.16 0.02 0.11 -0.75 4.29 3.51 3h8mB1 GLU 938 HB2 -0.10 0.01 0.05 -0.04 2.09 2.01 3h8mB1 GLU 938 HB3 -0.15 0.01 -0.06 -0.04 1.99 1.75 3h8mB1 GLU 938 HG2 -0.12 0.02 -0.25 -0.04 2.34 1.95 3h8mB1 GLU 938 HG3 -0.09 0.04 -0.08 -0.04 2.34 2.17 3h8mB1 ARG 939 H -0.23 0.14 -0.54 -0.55 8.46 7.28 3h8mB1 ARG 939 HA -0.16 0.09 0.47 -0.75 4.34 3.99 3h8mB1 ARG 939 HB2 -0.26 0.03 0.09 -0.04 1.90 1.72 3h8mB1 ARG 939 HB3 -0.24 0.01 0.03 -0.04 1.80 1.56 3h8mB1 ARG 939 HG2 -0.77 0.01 -0.08 -0.04 1.67 0.78 3h8mB1 ARG 939 HG3 -1.41 0.03 -0.35 -0.04 1.67 -0.11 3h8mB1 ARG 939 HD2 -0.39 -0.03 -0.03 -0.04 3.22 2.72 3h8mB1 ARG 939 HD3 -0.24 0.01 -0.01 -0.04 3.22 2.94 3h8mB1 TYR 940 H -0.09 0.65 -0.25 -0.55 8.29 8.05 3h8mB1 TYR 940 HA 0.07 0.18 0.85 -0.75 4.56 4.90 3h8mB1 TYR 940 HB2 0.17 0.12 0.06 -0.04 3.06 3.36 3h8mB1 TYR 940 HB3 0.17 -0.02 0.13 -0.04 2.98 3.22 3h8mB1 TYR 940 HD2 0.02 0.08 -0.01 -0.04 7.15 7.19 3h8mB1 TYR 940 HE2 0.08 0.02 -0.01 -0.04 6.85 6.89 3h8mB1 LYS 941 H 0.05 0.49 -0.34 -0.55 8.42 8.06 3h8mB1 LYS 941 HA 0.14 0.01 0.31 -0.75 4.32 4.03 3h8mB1 LYS 941 HB2 -0.01 0.15 0.17 -0.04 1.87 2.15 3h8mB1 LYS 941 HB3 0.03 0.01 0.11 -0.04 1.79 1.89 3h8mB1 LYS 941 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 3h8mB1 LYS 941 HG3 0.05 0.02 -0.12 -0.04 1.46 1.36 3h8mB1 LYS 941 HD2 0.10 -0.01 0.12 -0.04 1.69 1.86 3h8mB1 LYS 941 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.56 3h8mB1 LYS 941 HE2 0.07 0.06 -0.02 -0.04 2.99 3.06 3h8mB1 LYS 941 HE3 0.06 -0.10 -0.03 -0.04 2.99 2.88 3h8mB1 ASP 942 H 0.09 0.20 -0.15 -0.55 8.40 7.99 3h8mB1 ASP 942 HA 0.09 0.04 0.44 -0.75 4.63 4.45 3h8mB1 ASP 942 HB2 0.06 0.05 0.04 -0.04 2.71 2.82 3h8mB1 ASP 942 HB3 0.05 0.05 -0.02 -0.04 2.70 2.75 3h8mB1 ASN 943 H 0.16 0.10 -0.32 -0.55 8.53 7.92 3h8mB1 ASN 943 HA 0.04 0.09 0.52 -0.75 4.76 4.66 3h8mB1 ASN 943 HB2 0.06 0.08 0.08 -0.04 2.88 3.05 3h8mB1 ASN 943 HB3 -0.06 0.25 0.12 -0.04 2.79 3.06 3h8mB1 ASN 943 HD21 0.17 -0.07 -0.01 -0.04 7.03 7.08 3h8mB1 ASN 943 HD22 0.04 0.52 0.08 -0.04 7.74 8.33 3h8mB1 PHE 944 H 0.36 0.37 -0.19 -0.55 8.34 8.33 3h8mB1 PHE 944 HA 0.23 0.09 0.51 -0.75 4.62 4.68 3h8mB1 PHE 944 HB2 0.13 0.07 0.14 -0.04 3.15 3.45 3h8mB1 PHE 944 HB3 0.20 0.06 0.01 -0.04 3.06 3.29 3h8mB1 PHE 944 HD2 0.06 0.15 -0.04 -0.04 7.28 7.41 3h8mB1 PHE 944 HE2 -0.03 -0.01 -0.07 -0.04 7.38 7.23 3h8mB1 PHE 944 HZ 0.15 -0.01 -0.07 -0.04 7.32 7.36 3h8mB1 THR 945 H 0.23 0.48 0.02 -0.55 8.28 8.47 3h8mB1 THR 945 HA 0.13 0.02 0.35 -0.75 4.39 4.14 3h8mB1 THR 945 HB 0.09 0.03 0.16 -0.04 4.32 4.56 3h8mB1 THR 945 HG23 0.06 -0.00 -0.10 -0.04 1.22 1.13 3h8mB1 ALA 946 H 0.08 0.82 -0.02 -0.55 8.40 8.74 3h8mB1 ALA 946 HA 0.03 -0.01 0.35 -0.75 4.34 3.95 3h8mB1 ALA 946 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 3h8mB1 ALA 947 H 0.08 0.22 -0.70 -0.55 8.40 7.45 3h8mB1 ALA 947 HA -0.02 0.13 0.62 -0.75 4.34 4.32 3h8mB1 ALA 947 HB3 0.10 0.00 0.10 -0.04 1.41 1.57 3h8mB1 GLY 948 H 0.01 0.50 -0.30 -0.55 8.43 8.09 3h8mB1 GLY 948 HA2 -0.05 0.01 0.27 -0.51 4.01 3.73 3h8mB1 GLY 948 HA3 -0.16 0.11 0.54 -0.51 4.01 3.99 3h8mB1 TYR 949 H 0.10 0.52 -0.14 -0.55 8.29 8.21 3h8mB1 TYR 949 HA 0.07 0.03 0.61 -0.75 4.56 4.52 3h8mB1 TYR 949 HB2 0.34 0.02 0.12 -0.04 3.06 3.50 3h8mB1 TYR 949 HB3 0.24 -0.09 -0.01 -0.04 2.98 3.08 3h8mB1 TYR 949 HD2 0.03 -0.04 -0.14 -0.04 7.15 6.96 3h8mB1 TYR 949 HE2 -0.02 0.07 -0.10 -0.04 6.85 6.75 3h8mB1 ASN 950 H 0.07 0.35 0.15 -0.55 8.53 8.55 3h8mB1 ASN 950 HA 0.10 0.14 0.77 -0.75 4.76 5.02 3h8mB1 ASN 950 HB2 0.03 0.08 0.04 -0.04 2.88 3.00 3h8mB1 ASN 950 HB3 0.04 -0.03 0.14 -0.04 2.79 2.90 3h8mB1 ASN 950 HD21 0.06 0.01 -0.06 -0.04 7.03 7.01 3h8mB1 ASN 950 HD22 0.06 -0.07 0.01 -0.04 7.74 7.70 3h8mB1 SER 951 H 0.10 0.19 -0.01 -0.55 8.46 8.20 3h8mB1 SER 951 HA 0.03 0.19 0.75 -0.75 4.49 4.72 3h8mB1 SER 951 HB2 0.01 -0.01 0.11 -0.04 3.95 4.03 3h8mB1 SER 951 HB3 0.03 0.17 -0.07 -0.04 3.93 4.01 3h8mB1 LEU 952 H -0.01 0.27 0.06 -0.55 8.37 8.14 3h8mB1 LEU 952 HA -0.18 0.09 0.50 -0.75 4.35 4.00 3h8mB1 LEU 952 HB2 -0.04 0.09 0.01 -0.04 1.64 1.66 3h8mB1 LEU 952 HB3 -0.17 0.10 -0.01 -0.04 1.64 1.53 3h8mB1 LEU 952 HG -0.02 -0.19 -0.31 -0.04 1.64 1.08 3h8mB1 LEU 952 HD13 0.11 0.10 -0.26 -0.04 0.93 0.84 3h8mB1 LEU 952 HD23 -0.31 0.01 -0.08 -0.04 0.89 0.47 3h8mB1 GLU 953 H -0.02 0.06 -0.16 -0.55 8.60 7.94 3h8mB1 GLU 953 HA -0.05 0.17 0.50 -0.75 4.29 4.15 3h8mB1 GLU 953 HB2 -0.01 0.08 -0.08 -0.04 2.09 2.05 3h8mB1 GLU 953 HB3 -0.02 0.10 0.04 -0.04 1.99 2.07 3h8mB1 SER 954 H 0.03 0.01 -0.26 -0.55 8.46 7.69 3h8mB1 SER 954 HA 0.08 0.13 0.47 -0.75 4.49 4.42 3h8mB1 SER 954 HB2 0.18 0.01 0.10 -0.04 3.95 4.21 3h8mB1 SER 954 HB3 0.35 0.07 -0.07 -0.04 3.93 4.24 3h8mB1 VAL 955 H -0.02 0.25 -0.22 -0.55 8.24 7.70 3h8mB1 VAL 955 HA -0.17 0.06 0.39 -0.75 4.13 3.66 3h8mB1 VAL 955 HB -0.46 0.02 0.11 -0.04 2.12 1.76 3h8mB1 VAL 955 HG13 -0.89 0.00 -0.14 -0.04 0.97 -0.09 3h8mB1 VAL 955 HG23 -0.07 0.03 -0.04 -0.04 0.95 0.82 3h8mB1 ALA 956 H -0.19 0.61 -0.12 -0.55 8.40 8.14 3h8mB1 ALA 956 HA -0.23 -0.00 0.31 -0.75 4.34 3.67 3h8mB1 ALA 956 HB3 -0.14 0.01 0.02 -0.04 1.41 1.27 3h8mB1 ARG 957 H -0.05 0.21 -0.80 -0.55 8.46 7.27 3h8mB1 ARG 957 HA -0.02 0.11 0.61 -0.75 4.34 4.29 3h8mB1 ARG 957 HB2 0.03 0.09 0.08 -0.04 1.90 2.05 3h8mB1 ARG 957 HB3 0.02 -0.09 0.14 -0.04 1.80 1.83 3h8mB1 ARG 957 HG2 -0.00 -0.01 -0.06 -0.04 1.67 1.56 3h8mB1 ARG 957 HG3 -0.02 0.14 -0.04 -0.04 1.67 1.71 3h8mB1 ARG 957 HD2 0.02 -0.04 -0.05 -0.04 3.22 3.11 3h8mB1 ARG 957 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.14 3h8mB1 MET 958 H -0.07 0.55 -0.26 -0.55 8.47 8.14 3h8mB1 MET 958 HA 0.01 0.01 0.44 -0.75 4.52 4.23 3h8mB1 MET 958 HB2 -0.09 0.07 0.07 -0.04 2.15 2.15 3h8mB1 MET 958 HB3 -0.09 -0.09 -0.01 -0.04 2.03 1.80 3h8mB1 MET 958 HG2 -0.28 -0.05 -0.04 -0.04 2.63 2.22 3h8mB1 MET 958 HG3 -0.17 0.19 0.13 -0.04 2.56 2.67 3h8mB1 MET 958 HE3 -0.44 -0.02 -0.20 -0.04 2.10 1.39 3h8mB1 THR 959 H 0.00 0.04 0.22 -0.55 8.28 7.99 3h8mB1 THR 959 HA 0.00 0.31 0.86 -0.75 4.39 4.81 3h8mB1 THR 959 HB 0.01 -0.06 0.19 -0.04 4.32 4.42 3h8mB1 THR 959 HG23 0.02 0.08 -0.03 -0.04 1.22 1.24 3h8mB1 ILE 960 H 0.00 0.24 0.16 -0.55 8.25 8.10 3h8mB1 ILE 960 HA -0.01 0.11 0.37 -0.75 4.18 3.90 3h8mB1 ILE 960 HB 0.01 0.07 0.12 -0.04 1.89 2.04 3h8mB1 ILE 960 HG12 0.00 0.04 -0.01 -0.04 1.49 1.48 3h8mB1 ILE 960 HG13 -0.01 -0.00 -0.12 -0.04 1.21 1.04 3h8mB1 ILE 960 HG23 0.00 0.02 0.04 -0.04 0.93 0.95 3h8mB1 ILE 960 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 3h8mB1 GLU 961 H -0.00 0.07 -0.20 -0.55 8.60 7.92 3h8mB1 GLU 961 HA -0.01 0.11 0.43 -0.75 4.29 4.07 3h8mB1 GLU 961 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 3h8mB1 GLU 961 HB3 0.00 0.08 -0.01 -0.04 1.99 2.03 3h8mB1 GLU 961 HG2 0.00 0.07 0.01 -0.04 2.34 2.39 3h8mB1 GLU 961 HG3 -0.00 0.03 0.01 -0.04 2.34 2.33 3h8mB1 ASP 962 H 0.00 0.02 -0.19 -0.55 8.40 7.68 3h8mB1 ASP 962 HA 0.03 0.10 0.45 -0.75 4.63 4.45 3h8mB1 ASP 962 HB2 -0.02 0.12 0.19 -0.04 2.71 2.95 3h8mB1 ASP 962 HB3 0.02 0.08 0.01 -0.04 2.70 2.77 3h8mB1 VAL 963 H -0.04 0.46 -0.19 -0.55 8.24 7.91 3h8mB1 VAL 963 HA -0.16 0.04 0.32 -0.75 4.13 3.57 3h8mB1 VAL 963 HB -0.03 0.06 0.13 -0.04 2.12 2.24 3h8mB1 VAL 963 HG13 -0.05 0.00 -0.11 -0.04 0.97 0.77 3h8mB1 VAL 963 HG23 0.00 0.02 -0.10 -0.04 0.95 0.82 3h8mB1 MET 964 H -0.04 0.54 -0.10 -0.55 8.47 8.32 3h8mB1 MET 964 HA -0.07 0.09 0.49 -0.75 4.52 4.28 3h8mB1 MET 964 HB2 -0.03 0.05 0.13 -0.04 2.15 2.26 3h8mB1 MET 964 HB3 -0.03 -0.03 0.06 -0.04 2.03 1.99 3h8mB1 MET 964 HG2 -0.03 -0.00 0.03 -0.04 2.63 2.58 3h8mB1 MET 964 HG3 -0.03 0.11 0.09 -0.04 2.56 2.69 3h8mB1 MET 964 HE3 -0.01 0.02 -0.06 -0.04 2.10 2.01 3h8mB1 SER 965 H -0.04 0.45 -0.29 -0.55 8.46 8.03 3h8mB1 SER 965 HA -0.03 0.04 0.53 -0.75 4.49 4.27 3h8mB1 SER 965 HB2 -0.01 -0.06 0.15 -0.04 3.95 4.00 3h8mB1 SER 965 HB3 -0.01 0.04 0.13 -0.04 3.93 4.05 3h8mB1 LEU 966 H -0.11 0.34 -0.70 -0.55 8.37 7.36 3h8mB1 LEU 966 HA -0.09 0.15 0.57 -0.75 4.35 4.23 3h8mB1 LEU 966 HB2 -0.27 0.15 0.10 -0.04 1.64 1.58 3h8mB1 LEU 966 HB3 -0.32 -0.13 0.04 -0.04 1.64 1.19 3h8mB1 LEU 966 HG -0.22 0.27 0.01 -0.04 1.64 1.65 3h8mB1 LEU 966 HD13 -0.83 -0.04 -0.03 -0.04 0.93 -0.02 3h8mB1 LEU 966 HD23 -0.29 -0.03 -0.13 -0.04 0.89 0.40 3h8mB1 GLY 967 H -0.07 0.42 -0.36 -0.55 8.43 7.87 3h8mB1 GLY 967 HA2 -0.03 0.04 0.22 -0.51 4.01 3.73 3h8mB1 GLY 967 HA3 -0.02 0.06 0.46 -0.51 4.01 4.00 3h8mB1 ILE 968 H -0.14 0.17 -0.23 -0.55 8.25 7.50 3h8mB1 ILE 968 HA -0.18 0.02 0.64 -0.75 4.18 3.91 3h8mB1 ILE 968 HB -0.25 0.11 0.04 -0.04 1.89 1.75 3h8mB1 ILE 968 HG12 -1.66 -0.06 -0.05 -0.04 1.49 -0.32 3h8mB1 ILE 968 HG13 -0.39 0.08 -0.21 -0.04 1.21 0.65 3h8mB1 ILE 968 HG23 -0.31 -0.02 -0.23 -0.04 0.93 0.32 3h8mB1 ILE 968 HD13 -0.36 0.02 -0.05 -0.04 0.88 0.45 3h8mB1 THR 969 H -0.02 0.04 0.17 -0.55 8.28 7.93 3h8mB1 THR 969 HA -0.04 0.26 0.68 -0.75 4.39 4.54 3h8mB1 THR 969 HB -0.02 -0.01 0.02 -0.04 4.32 4.27 3h8mB1 THR 969 HG23 -0.01 0.08 -0.12 -0.04 1.22 1.14 3h8mB1 LEU 970 H -0.05 0.03 0.10 -0.55 8.37 7.91 3h8mB1 LEU 970 HA -0.08 0.10 0.52 -0.75 4.35 4.14 3h8mB1 LEU 970 HB2 -0.43 -0.02 0.16 -0.04 1.64 1.32 3h8mB1 LEU 970 HB3 -0.33 -0.07 0.06 -0.04 1.64 1.26 3h8mB1 LEU 970 HG -0.12 -0.00 0.09 -0.04 1.64 1.57 3h8mB1 LEU 970 HD13 -0.39 0.02 0.04 -0.04 0.93 0.56 3h8mB1 LEU 970 HD23 -0.10 0.02 0.04 -0.04 0.89 0.81 3h8mB1 VAL 971 H -0.03 0.20 0.24 -0.55 8.24 8.10 3h8mB1 VAL 971 HA -0.00 0.13 0.33 -0.75 4.13 3.83 3h8mB1 VAL 971 HB -0.00 -0.03 0.17 -0.04 2.12 2.21 3h8mB1 VAL 971 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 3h8mB1 VAL 971 HG23 -0.01 0.04 0.10 -0.04 0.95 1.04 3h8mB1 GLY 972 H 0.01 0.10 -0.08 -0.55 8.43 7.92 3h8mB1 GLY 972 HA2 0.06 0.10 0.42 -0.51 4.01 4.09 3h8mB1 GLY 972 HA3 0.10 0.08 0.27 -0.51 4.01 3.96 3h8mB1 HIS 973 H 0.17 0.08 -0.36 -0.55 8.41 7.76 3h8mB1 HIS 973 HA 0.04 0.11 0.48 -0.75 4.63 4.50 3h8mB1 HIS 973 HB2 0.02 0.12 0.09 -0.04 3.26 3.46 3h8mB1 HIS 973 HB3 0.06 0.02 -0.03 -0.04 3.20 3.21 3h8mB1 HIS 973 HD2 0.05 -0.10 -0.15 -0.04 6.97 6.72 3h8mB1 HIS 973 HE1 0.03 0.03 0.02 -0.04 7.75 7.78 3h8mB1 GLN 974 H 0.06 0.56 -0.09 -0.55 8.47 8.45 3h8mB1 GLN 974 HA -0.01 0.03 0.41 -0.75 4.36 4.03 3h8mB1 GLN 974 HB2 0.01 0.10 0.10 -0.04 2.15 2.32 3h8mB1 GLN 974 HB3 -0.00 -0.03 -0.09 -0.04 2.02 1.86 3h8mB1 GLN 974 HG2 -0.05 -0.01 -0.11 -0.04 2.40 2.19 3h8mB1 GLN 974 HG3 -0.04 0.00 -0.25 -0.04 2.39 2.06 3h8mB1 GLN 974 HE21 -0.03 -0.06 -0.01 -0.04 6.97 6.83 3h8mB1 GLN 974 HE22 -0.05 0.54 0.02 -0.04 7.69 8.16 3h8mB1 LYS 975 H 0.05 0.57 -0.21 -0.55 8.42 8.27 3h8mB1 LYS 975 HA 0.04 0.00 0.42 -0.75 4.32 4.03 3h8mB1 LYS 975 HB2 0.05 0.10 0.18 -0.04 1.87 2.16 3h8mB1 LYS 975 HB3 0.04 -0.02 0.00 -0.04 1.79 1.78 3h8mB1 LYS 975 HG2 0.03 -0.04 0.02 -0.04 1.46 1.42 3h8mB1 LYS 975 HG3 0.03 0.15 0.05 -0.04 1.46 1.65 3h8mB1 LYS 975 HD2 0.03 -0.05 -0.08 -0.04 1.69 1.54 3h8mB1 LYS 975 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 3h8mB1 LYS 975 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 3h8mB1 LYS 975 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 3h8mB1 LYS 976 H 0.06 0.60 -0.07 -0.55 8.42 8.46 3h8mB1 LYS 976 HA 0.06 0.01 0.42 -0.75 4.32 4.05 3h8mB1 LYS 976 HB2 0.03 0.01 0.14 -0.04 1.87 2.01 3h8mB1 LYS 976 HB3 0.00 0.04 0.20 -0.04 1.79 1.99 3h8mB1 LYS 976 HG2 -0.07 0.07 -0.02 -0.04 1.46 1.40 3h8mB1 LYS 976 HG3 -0.01 -0.06 -0.18 -0.04 1.46 1.17 3h8mB1 LYS 976 HD2 0.05 -0.05 0.04 -0.04 1.69 1.70 3h8mB1 LYS 976 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 3h8mB1 LYS 976 HE2 0.00 -0.05 0.03 -0.04 2.99 2.93 3h8mB1 LYS 976 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 3h8mB1 ILE 977 H 0.04 0.68 -0.14 -0.55 8.25 8.28 3h8mB1 ILE 977 HA 0.11 0.01 0.40 -0.75 4.18 3.94 3h8mB1 ILE 977 HB 0.06 0.09 0.14 -0.04 1.89 2.14 3h8mB1 ILE 977 HG12 -0.07 -0.06 -0.01 -0.04 1.49 1.31 3h8mB1 ILE 977 HG13 -0.01 0.10 0.05 -0.04 1.21 1.31 3h8mB1 ILE 977 HG23 0.34 -0.02 -0.12 -0.04 0.93 1.09 3h8mB1 ILE 977 HD13 0.04 -0.03 -0.07 -0.04 0.88 0.78 3h8mB1 MET 978 H 0.06 0.65 -0.14 -0.55 8.47 8.50 3h8mB1 MET 978 HA 0.06 0.01 0.30 -0.75 4.52 4.13 3h8mB1 MET 978 HB2 0.04 0.18 0.20 -0.04 2.15 2.53 3h8mB1 MET 978 HB3 0.04 -0.03 -0.05 -0.04 2.03 1.95 3h8mB1 MET 978 HG2 0.02 0.05 0.01 -0.04 2.63 2.67 3h8mB1 MET 978 HG3 0.02 -0.06 -0.01 -0.04 2.56 2.47 3h8mB1 MET 978 HE3 0.02 -0.00 0.01 -0.04 2.10 2.08 3h8mB1 SER 979 H 0.07 0.69 -0.06 -0.55 8.46 8.61 3h8mB1 SER 979 HA 0.07 0.00 0.50 -0.75 4.49 4.31 3h8mB1 SER 979 HB2 0.07 -0.04 0.11 -0.04 3.95 4.05 3h8mB1 SER 979 HB3 0.09 0.15 0.17 -0.04 3.93 4.30 3h8mB1 SER 980 H 0.12 0.52 -0.24 -0.55 8.46 8.31 3h8mB1 SER 980 HA 0.19 0.01 0.51 -0.75 4.49 4.45 3h8mB1 SER 980 HB2 0.15 0.20 0.16 -0.04 3.95 4.42 3h8mB1 SER 980 HB3 0.33 0.11 0.12 -0.04 3.93 4.45 3h8mB1 ILE 981 H 0.08 0.59 -0.07 -0.55 8.25 8.29 3h8mB1 ILE 981 HA -0.26 -0.04 0.42 -0.75 4.18 3.54 3h8mB1 ILE 981 HB 0.00 0.08 0.14 -0.04 1.89 2.06 3h8mB1 ILE 981 HG12 -0.28 -0.05 -0.11 -0.04 1.49 1.02 3h8mB1 ILE 981 HG13 0.08 0.04 -0.01 -0.04 1.21 1.28 3h8mB1 ILE 981 HG23 -0.09 0.00 -0.11 -0.04 0.93 0.69 3h8mB1 ILE 981 HD13 0.07 -0.03 -0.14 -0.04 0.88 0.75 3h8mB1 GLN 982 H 0.02 0.53 -0.15 -0.55 8.47 8.32 3h8mB1 GLN 982 HA -0.01 0.05 0.44 -0.75 4.36 4.09 3h8mB1 GLN 982 HB2 0.06 0.14 0.21 -0.04 2.15 2.51 3h8mB1 GLN 982 HB3 0.05 -0.05 0.00 -0.04 2.02 1.98 3h8mB1 GLN 982 HG2 0.03 -0.03 0.06 -0.04 2.40 2.41 3h8mB1 GLN 982 HG3 0.03 0.19 0.10 -0.04 2.39 2.67 3h8mB1 GLN 982 HE21 0.04 -0.03 -0.01 -0.04 6.97 6.93 3h8mB1 GLN 982 HE22 0.03 -0.01 0.00 -0.04 7.69 7.68 3h8mB1 THR 983 H 0.11 0.49 -0.13 -0.55 8.28 8.19 3h8mB1 THR 983 HA 0.11 0.01 0.43 -0.75 4.39 4.18 3h8mB1 THR 983 HB 0.53 0.09 0.17 -0.04 4.32 5.07 3h8mB1 THR 983 HG23 0.22 -0.03 -0.02 -0.04 1.22 1.34 3h8mB1 MET 984 H -0.01 0.57 -0.16 -0.55 8.47 8.33 3h8mB1 MET 984 HA 0.12 -0.07 0.36 -0.75 4.52 4.18 3h8mB1 MET 984 HB2 -0.44 0.14 0.13 -0.04 2.15 1.94 3h8mB1 MET 984 HB3 -0.29 0.11 0.11 -0.04 2.03 1.92 3h8mB1 MET 984 HG2 -0.19 -0.02 -0.12 -0.04 2.63 2.26 3h8mB1 MET 984 HG3 -0.07 -0.05 0.00 -0.04 2.56 2.40 3h8mB1 MET 984 HE3 -0.55 0.02 -0.08 -0.04 2.10 1.44 3h8mB1 ARG 985 H -0.12 0.84 0.01 -0.55 8.46 8.63 3h8mB1 ARG 985 HA -0.17 -0.04 0.54 -0.75 4.34 3.91 3h8mB1 ARG 985 HB2 -0.13 0.26 0.23 -0.04 1.90 2.22 3h8mB1 ARG 985 HB3 -0.16 0.07 0.19 -0.04 1.80 1.86 3h8mB1 ARG 985 HG2 -0.60 -0.10 -0.20 -0.04 1.67 0.72 3h8mB1 ARG 985 HG3 -0.14 -0.01 0.01 -0.04 1.67 1.49 3h8mB1 ARG 985 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 3h8mB1 ARG 985 HD3 0.11 -0.07 -0.04 -0.04 3.22 3.18 3h8mB1 ALA 986 H -0.13 0.58 -0.15 -0.55 8.40 8.15 3h8mB1 ALA 986 HA -0.44 -0.01 0.34 -0.75 4.34 3.47 3h8mB1 ALA 986 HB3 0.04 0.03 0.14 -0.04 1.41 1.58 3h8mB1 GLN 987 H -0.02 0.54 -0.11 -0.55 8.47 8.34 3h8mB1 GLN 987 HA 0.01 0.03 0.28 -0.75 4.36 3.92 3h8mB1 GLN 987 HB2 0.05 0.07 0.10 -0.04 2.15 2.34 3h8mB1 GLN 987 HB3 0.02 -0.10 -0.00 -0.04 2.02 1.90 3h8mB1 GLN 987 HG2 0.02 -0.03 0.04 -0.04 2.40 2.39 3h8mB1 GLN 987 HG3 0.05 0.13 0.10 -0.04 2.39 2.63 3h8mB1 GLN 987 HE21 -0.09 0.47 0.12 -0.04 6.97 7.43 3h8mB1 GLN 987 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 3h8mB1 MET 988 H -0.07 0.42 -0.21 -0.55 8.47 8.07 3h8mB1 MET 988 HA -0.02 0.10 0.81 -0.75 4.52 4.66 3h8mB1 MET 988 HB2 -0.08 0.08 0.10 -0.04 2.15 2.22 3h8mB1 MET 988 HB3 -0.04 -0.08 -0.01 -0.04 2.03 1.86 3h8mB1 MET 988 HG2 -0.02 -0.04 -0.05 -0.04 2.63 2.48 3h8mB1 MET 988 HG3 -0.02 0.02 -0.07 -0.04 2.56 2.44 3h8mB1 MET 988 HE3 -0.05 -0.04 -0.17 -0.04 2.10 1.80 3h8mB1 LEU 989 H -0.13 0.69 0.09 -0.55 8.37 8.48 3h8mB1 LEU 989 HA 0.01 0.13 0.71 -0.75 4.35 4.43 3h8mB1 LEU 989 HB2 -0.17 0.17 0.14 -0.04 1.64 1.75 3h8mB1 LEU 989 HB3 0.05 -0.04 -0.02 -0.04 1.64 1.59 3h8mB1 LEU 989 HG 0.01 -0.03 -0.01 -0.04 1.64 1.57 3h8mB1 LEU 989 HD13 -0.03 -0.00 -0.16 -0.04 0.93 0.69 3h8mB1 LEU 989 HD23 -0.04 -0.01 -0.09 -0.04 0.89 0.70 3h8mB1 HIS 990 H -0.02 0.42 -0.00 -0.55 8.41 8.27 3h8mB1 HIS 990 HA 0.00 0.18 0.70 -0.75 4.63 4.77 3h8mB1 HIS 990 HB2 0.01 0.15 0.20 -0.04 3.26 3.58 3h8mB1 HIS 990 HB3 0.00 -0.06 0.07 -0.04 3.20 3.17 3h8mB1 HIS 990 HD2 0.00 0.12 -0.49 -0.04 6.97 6.56 3h8mB1 HIS 990 HE1 0.01 -0.02 -0.06 -0.04 7.75 7.63