============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 1 1.000 27.250 35.494 12.886 -99.200 -91.000 TRP 10 1.040 11.822 25.836 11.166 -99.200 -91.000 TRP6 10 1.020 12.186 23.524 10.834 -99.200 -91.000 TYR 19 0.840 7.378 15.407 14.783 -99.200 -91.000 PHE 23 1.000 13.633 18.240 11.839 -99.200 -91.000 TYR 28 0.840 18.259 16.082 8.007 -99.200 -91.000 HIS 36 0.900 19.454 22.778 0.377 -99.200 -91.000 HIS 52 0.900 2.261 16.641 13.548 -99.200 -91.000 HIS 71 0.900 20.546 35.990 -2.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b0xA1 PHE 910 H 0.08 0.02 0.02 -0.55 8.34 7.90 1b0xA1 PHE 910 HA 0.00 -0.09 0.22 -0.75 4.62 4.00 1b0xA1 PHE 910 HB2 0.00 -0.01 0.03 -0.04 3.15 3.13 1b0xA1 PHE 910 HB3 -0.00 -0.01 0.02 -0.04 3.06 3.02 1b0xA1 PHE 910 HD2 0.00 -0.03 -0.09 -0.04 7.28 7.12 1b0xA1 PHE 910 HE2 0.00 -0.02 -0.08 -0.04 7.38 7.24 1b0xA1 PHE 910 HZ 0.00 -0.01 -0.07 -0.04 7.32 7.21 1b0xA1 SER 911 H -0.57 0.21 0.13 -0.55 8.46 7.68 1b0xA1 SER 911 HA -0.36 0.18 0.92 -0.75 4.49 4.47 1b0xA1 SER 911 HB2 -0.17 0.01 0.00 -0.04 3.95 3.75 1b0xA1 SER 911 HB3 -0.23 0.07 0.12 -0.04 3.93 3.85 1b0xA1 ALA 912 H -0.31 0.19 0.14 -0.55 8.40 7.87 1b0xA1 ALA 912 HA -0.32 0.17 0.63 -0.75 4.34 4.07 1b0xA1 ALA 912 HB3 -0.04 0.02 0.09 -0.04 1.41 1.44 1b0xA1 VAL 913 H -0.19 -0.03 -0.27 -0.55 8.24 7.19 1b0xA1 VAL 913 HA -0.07 0.23 0.91 -0.75 4.13 4.46 1b0xA1 VAL 913 HB -0.09 0.05 0.02 -0.04 2.12 2.05 1b0xA1 VAL 913 HG13 -0.08 0.02 -0.06 -0.04 0.97 0.81 1b0xA1 VAL 913 HG23 -0.11 -0.04 0.01 -0.04 0.95 0.77 1b0xA1 VAL 914 H -0.04 0.12 0.11 -0.55 8.24 7.88 1b0xA1 VAL 914 HA -0.01 0.17 0.51 -0.75 4.13 4.04 1b0xA1 VAL 914 HB 0.03 -0.12 0.15 -0.04 2.12 2.13 1b0xA1 VAL 914 HG13 0.01 0.04 0.01 -0.04 0.97 0.99 1b0xA1 VAL 914 HG23 0.04 0.02 -0.08 -0.04 0.95 0.89 1b0xA1 SER 915 H 0.02 0.12 0.15 -0.55 8.46 8.21 1b0xA1 SER 915 HA 0.01 0.18 0.55 -0.75 4.49 4.47 1b0xA1 SER 915 HB2 0.03 -0.02 0.14 -0.04 3.95 4.06 1b0xA1 SER 915 HB3 0.02 0.16 0.15 -0.04 3.93 4.21 1b0xA1 VAL 916 H 0.04 0.30 0.13 -0.55 8.24 8.17 1b0xA1 VAL 916 HA 0.19 0.11 0.28 -0.75 4.13 3.95 1b0xA1 VAL 916 HB 0.07 0.02 0.03 -0.04 2.12 2.20 1b0xA1 VAL 916 HG13 0.01 0.03 -0.13 -0.04 0.97 0.84 1b0xA1 VAL 916 HG23 0.03 0.06 -0.39 -0.04 0.95 0.62 1b0xA1 GLY 917 H 0.05 0.12 -0.15 -0.55 8.43 7.90 1b0xA1 GLY 917 HA2 0.00 0.09 0.33 -0.51 4.01 3.92 1b0xA1 GLY 917 HA3 0.02 0.11 0.25 -0.51 4.01 3.88 1b0xA1 ASP 918 H 0.05 0.08 -0.37 -0.55 8.40 7.61 1b0xA1 ASP 918 HA 0.01 0.09 0.39 -0.75 4.63 4.36 1b0xA1 ASP 918 HB2 0.06 0.09 0.08 -0.04 2.71 2.91 1b0xA1 ASP 918 HB3 0.04 0.07 -0.03 -0.04 2.70 2.74 1b0xA1 TRP 919 H 0.20 0.40 -0.24 -0.55 7.97 7.78 1b0xA1 TRP 919 HE1 -0.05 0.01 -0.12 -0.04 10.20 10.01 1b0xA1 TRP 919 HA -0.05 0.08 0.42 -0.75 4.62 4.31 1b0xA1 TRP 919 HB2 -0.07 0.00 0.00 -0.04 3.23 3.12 1b0xA1 TRP 919 HB3 -0.11 0.05 0.10 -0.04 3.23 3.24 1b0xA1 TRP 919 HD1 -0.05 0.01 -0.05 -0.04 7.22 7.09 1b0xA1 TRP 919 HE3 -0.30 0.02 -0.00 -0.04 7.59 7.26 1b0xA1 TRP 919 HZ2 -0.05 0.08 -0.04 -0.04 7.44 7.39 1b0xA1 TRP 919 HZ3 -1.09 -0.01 -0.09 -0.04 7.13 5.90 1b0xA1 TRP 919 HH2 -0.10 0.01 -0.08 -0.04 7.19 6.98 1b0xA1 LEU 920 H -0.12 0.62 -0.16 -0.55 8.37 8.17 1b0xA1 LEU 920 HA -0.99 0.06 0.24 -0.75 4.35 2.91 1b0xA1 LEU 920 HB2 -0.20 0.09 0.05 -0.04 1.64 1.54 1b0xA1 LEU 920 HB3 -0.27 -0.12 -0.39 -0.04 1.64 0.82 1b0xA1 LEU 920 HG -0.46 0.11 -0.06 -0.04 1.64 1.19 1b0xA1 LEU 920 HD13 -0.16 -0.02 -0.21 -0.04 0.93 0.49 1b0xA1 LEU 920 HD23 -0.90 0.03 -0.14 -0.04 0.89 -0.15 1b0xA1 GLN 921 H -0.14 0.54 -0.22 -0.55 8.47 8.10 1b0xA1 GLN 921 HE21 -0.02 -0.00 -0.02 -0.04 6.97 6.89 1b0xA1 GLN 921 HE22 -0.03 0.02 -0.04 -0.04 7.69 7.61 1b0xA1 GLN 921 HA -0.12 -0.07 0.46 -0.75 4.36 3.87 1b0xA1 GLN 921 HB2 -0.06 0.01 0.12 -0.04 2.15 2.18 1b0xA1 GLN 921 HB3 -0.05 0.11 0.13 -0.04 2.02 2.16 1b0xA1 GLN 921 HG2 -0.05 0.04 -0.12 -0.04 2.40 2.24 1b0xA1 GLN 921 HG3 -0.06 -0.05 0.07 -0.04 2.39 2.31 1b0xA1 ALA 922 H -0.11 0.42 -0.27 -0.55 8.40 7.89 1b0xA1 ALA 922 HA -0.05 0.04 0.40 -0.75 4.34 3.97 1b0xA1 ALA 922 HB3 -0.01 0.03 0.11 -0.04 1.41 1.49 1b0xA1 ILE 923 H -0.29 0.32 -0.36 -0.55 8.25 7.38 1b0xA1 ILE 923 HA -0.10 0.22 0.87 -0.75 4.18 4.42 1b0xA1 ILE 923 HB -0.14 -0.02 0.11 -0.04 1.89 1.81 1b0xA1 ILE 923 HG12 -0.91 0.22 -0.02 -0.04 1.49 0.74 1b0xA1 ILE 923 HG13 -0.45 -0.11 -0.17 -0.04 1.21 0.44 1b0xA1 ILE 923 HG23 -0.06 0.02 -0.08 -0.04 0.93 0.77 1b0xA1 ILE 923 HD13 -0.55 -0.02 -0.11 -0.04 0.88 0.15 1b0xA1 LYS 924 H -0.15 0.37 -0.51 -0.55 8.42 7.58 1b0xA1 LYS 924 HA -0.12 0.01 0.35 -0.75 4.32 3.81 1b0xA1 LYS 924 HB2 -0.08 0.12 -0.13 -0.04 1.87 1.74 1b0xA1 LYS 924 HB3 -0.08 -0.07 0.20 -0.04 1.79 1.79 1b0xA1 LYS 924 HG2 -0.07 0.03 0.05 -0.04 1.46 1.43 1b0xA1 LYS 924 HG3 -0.07 0.07 -0.17 -0.04 1.46 1.26 1b0xA1 LYS 924 HD2 -0.04 0.00 -0.04 -0.04 1.69 1.57 1b0xA1 LYS 924 HD3 -0.04 -0.05 0.01 -0.04 1.68 1.56 1b0xA1 LYS 924 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.91 1b0xA1 LYS 924 HE3 -0.03 0.05 -0.01 -0.04 2.99 2.96 1b0xA1 MET 925 H -0.25 0.63 -0.21 -0.55 8.47 8.10 1b0xA1 MET 925 HA -0.16 0.19 0.82 -0.75 4.52 4.61 1b0xA1 MET 925 HB2 -0.35 0.03 -0.01 -0.04 2.15 1.77 1b0xA1 MET 925 HB3 0.02 -0.09 0.14 -0.04 2.03 2.07 1b0xA1 MET 925 HG2 -0.16 0.31 -0.24 -0.04 2.63 2.51 1b0xA1 MET 925 HG3 -0.12 -0.02 -0.06 -0.04 2.56 2.31 1b0xA1 MET 925 HE3 -0.25 0.03 -0.06 -0.04 2.10 1.79 1b0xA1 ASP 926 H -0.16 0.25 -0.30 -0.55 8.40 7.65 1b0xA1 ASP 926 HA -0.10 0.05 0.27 -0.75 4.63 4.10 1b0xA1 ASP 926 HB2 -0.07 0.01 0.07 -0.04 2.71 2.69 1b0xA1 ASP 926 HB3 -0.11 -0.00 -0.17 -0.04 2.70 2.37 1b0xA1 ARG 927 H -0.20 0.15 -0.66 -0.55 8.46 7.20 1b0xA1 ARG 927 HA -0.14 0.11 0.41 -0.75 4.34 3.96 1b0xA1 ARG 927 HB2 -0.27 0.04 0.09 -0.04 1.90 1.71 1b0xA1 ARG 927 HB3 -0.25 0.02 0.03 -0.04 1.80 1.56 1b0xA1 ARG 927 HG2 -0.72 -0.03 -0.09 -0.04 1.67 0.79 1b0xA1 ARG 927 HG3 -1.26 0.03 -0.33 -0.04 1.67 0.07 1b0xA1 ARG 927 HD2 -0.56 -0.02 -0.03 -0.04 3.22 2.57 1b0xA1 ARG 927 HD3 -0.31 0.01 -0.01 -0.04 3.22 2.87 1b0xA1 TYR 928 H -0.04 0.41 -0.39 -0.55 8.29 7.73 1b0xA1 TYR 928 HA 0.05 0.20 0.75 -0.75 4.56 4.80 1b0xA1 TYR 928 HB2 0.13 0.20 0.06 -0.04 3.06 3.41 1b0xA1 TYR 928 HB3 0.16 -0.04 0.09 -0.04 2.98 3.15 1b0xA1 TYR 928 HD2 -0.03 0.06 -0.02 -0.04 7.15 7.12 1b0xA1 TYR 928 HE2 -0.09 0.05 -0.02 -0.04 6.85 6.75 1b0xA1 LYS 929 H 0.07 0.42 -0.37 -0.55 8.42 7.99 1b0xA1 LYS 929 HA 0.16 0.02 0.29 -0.75 4.32 4.04 1b0xA1 LYS 929 HB2 0.04 0.13 0.14 -0.04 1.87 2.14 1b0xA1 LYS 929 HB3 0.06 0.01 -0.03 -0.04 1.79 1.79 1b0xA1 LYS 929 HG2 0.02 -0.09 0.04 -0.04 1.46 1.38 1b0xA1 LYS 929 HG3 -0.01 0.02 0.12 -0.04 1.46 1.54 1b0xA1 LYS 929 HD2 -0.01 0.09 0.05 -0.04 1.69 1.79 1b0xA1 LYS 929 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1b0xA1 LYS 929 HE2 -0.01 0.04 0.00 -0.04 2.99 2.98 1b0xA1 LYS 929 HE3 0.00 -0.17 0.05 -0.04 2.99 2.83 1b0xA1 ASP 930 H 0.09 0.20 -0.19 -0.55 8.40 7.95 1b0xA1 ASP 930 HA 0.10 0.03 0.36 -0.75 4.63 4.36 1b0xA1 ASP 930 HB2 0.06 0.06 0.02 -0.04 2.71 2.81 1b0xA1 ASP 930 HB3 0.06 0.05 0.01 -0.04 2.70 2.78 1b0xA1 ASN 931 H 0.17 0.15 -0.50 -0.55 8.53 7.80 1b0xA1 ASN 931 HD21 0.18 -0.04 0.00 -0.04 7.03 7.13 1b0xA1 ASN 931 HD22 0.03 0.29 0.02 -0.04 7.74 8.03 1b0xA1 ASN 931 HA 0.04 0.11 0.41 -0.75 4.76 4.57 1b0xA1 ASN 931 HB2 0.07 0.11 0.11 -0.04 2.88 3.13 1b0xA1 ASN 931 HB3 -0.12 0.12 -0.02 -0.04 2.79 2.73 1b0xA1 PHE 932 H 0.35 0.38 -0.15 -0.55 8.34 8.37 1b0xA1 PHE 932 HA 0.16 0.06 0.44 -0.75 4.62 4.52 1b0xA1 PHE 932 HB2 0.14 0.07 0.16 -0.04 3.15 3.48 1b0xA1 PHE 932 HB3 0.19 0.17 0.05 -0.04 3.06 3.43 1b0xA1 PHE 932 HD2 0.06 0.11 -0.05 -0.04 7.28 7.35 1b0xA1 PHE 932 HE2 -0.00 -0.01 -0.07 -0.04 7.38 7.26 1b0xA1 PHE 932 HZ 0.15 -0.01 -0.07 -0.04 7.32 7.35 1b0xA1 THR 933 H 0.25 0.41 -0.05 -0.55 8.28 8.35 1b0xA1 THR 933 HA 0.15 0.01 0.15 -0.75 4.39 3.95 1b0xA1 THR 933 HB 0.10 0.05 0.11 -0.04 4.32 4.54 1b0xA1 THR 933 HG23 0.07 -0.01 -0.11 -0.04 1.22 1.13 1b0xA1 ALA 934 H 0.10 0.63 -0.12 -0.55 8.40 8.46 1b0xA1 ALA 934 HA 0.05 -0.01 0.36 -0.75 4.34 3.98 1b0xA1 ALA 934 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 1b0xA1 ALA 935 H 0.12 0.30 -0.56 -0.55 8.40 7.70 1b0xA1 ALA 935 HA 0.04 0.16 0.77 -0.75 4.34 4.55 1b0xA1 ALA 935 HB3 0.18 0.01 0.11 -0.04 1.41 1.67 1b0xA1 GLY 936 H 0.05 0.54 -0.35 -0.55 8.43 8.12 1b0xA1 GLY 936 HA2 -0.02 0.01 0.30 -0.51 4.01 3.79 1b0xA1 GLY 936 HA3 -0.11 0.11 0.56 -0.51 4.01 4.05 1b0xA1 TYR 937 H 0.20 0.52 -0.28 -0.55 8.29 8.17 1b0xA1 TYR 937 HA 0.09 0.03 0.60 -0.75 4.56 4.52 1b0xA1 TYR 937 HB2 0.31 0.05 0.14 -0.04 3.06 3.53 1b0xA1 TYR 937 HB3 0.31 -0.10 0.00 -0.04 2.98 3.15 1b0xA1 TYR 937 HD2 0.06 -0.04 -0.19 -0.04 7.15 6.94 1b0xA1 TYR 937 HE2 0.02 0.08 -0.09 -0.04 6.85 6.82 1b0xA1 THR 938 H 0.06 0.45 0.06 -0.55 8.28 8.30 1b0xA1 THR 938 HA 0.11 0.16 0.79 -0.75 4.39 4.70 1b0xA1 THR 938 HB 0.04 -0.05 0.08 -0.04 4.32 4.35 1b0xA1 THR 938 HG23 0.06 0.01 -0.15 -0.04 1.22 1.09 1b0xA1 THR 939 H 0.06 0.16 0.06 -0.55 8.28 8.01 1b0xA1 THR 939 HA -0.01 0.23 0.95 -0.75 4.39 4.81 1b0xA1 THR 939 HB -0.04 -0.04 0.11 -0.04 4.32 4.32 1b0xA1 THR 939 HG23 -0.01 0.04 -0.12 -0.04 1.22 1.09 1b0xA1 LEU 940 H -0.07 0.31 0.11 -0.55 8.37 8.17 1b0xA1 LEU 940 HA -0.24 0.08 0.40 -0.75 4.35 3.84 1b0xA1 LEU 940 HB2 -0.15 0.05 0.06 -0.04 1.64 1.56 1b0xA1 LEU 940 HB3 -0.27 0.07 -0.02 -0.04 1.64 1.38 1b0xA1 LEU 940 HG -0.11 -0.05 -0.21 -0.04 1.64 1.24 1b0xA1 LEU 940 HD13 -0.13 0.02 -0.10 -0.04 0.93 0.68 1b0xA1 LEU 940 HD23 -0.61 -0.00 -0.07 -0.04 0.89 0.17 1b0xA1 GLU 941 H -0.09 0.03 -0.33 -0.55 8.60 7.66 1b0xA1 GLU 941 HA -0.17 0.16 0.37 -0.75 4.29 3.89 1b0xA1 GLU 941 HB2 -0.03 -0.03 0.00 -0.04 2.09 1.99 1b0xA1 GLU 941 HB3 -0.04 0.11 -0.00 -0.04 1.99 2.02 1b0xA1 GLU 941 HG2 -0.08 0.06 -0.01 -0.04 2.34 2.28 1b0xA1 GLU 941 HG3 -0.07 -0.13 0.03 -0.04 2.34 2.13 1b0xA1 ALA 942 H -0.01 0.07 -0.30 -0.55 8.40 7.62 1b0xA1 ALA 942 HA 0.10 0.15 0.41 -0.75 4.34 4.25 1b0xA1 ALA 942 HB3 0.09 0.02 0.07 -0.04 1.41 1.55 1b0xA1 VAL 943 H 0.01 0.25 -0.17 -0.55 8.24 7.77 1b0xA1 VAL 943 HA 0.03 0.06 0.33 -0.75 4.13 3.80 1b0xA1 VAL 943 HB -0.38 0.01 0.11 -0.04 2.12 1.82 1b0xA1 VAL 943 HG13 -0.65 0.00 -0.16 -0.04 0.97 0.13 1b0xA1 VAL 943 HG23 0.00 0.02 -0.08 -0.04 0.95 0.85 1b0xA1 VAL 944 H -0.25 0.49 -0.26 -0.55 8.24 7.67 1b0xA1 VAL 944 HA -0.22 0.01 0.31 -0.75 4.13 3.47 1b0xA1 VAL 944 HB -0.31 0.15 0.12 -0.04 2.12 2.04 1b0xA1 VAL 944 HG13 -0.57 0.06 -0.10 -0.04 0.97 0.32 1b0xA1 VAL 944 HG23 -0.21 -0.02 0.04 -0.04 0.95 0.72 1b0xA1 HIS 945 H -0.06 0.27 -0.86 -0.55 8.41 7.20 1b0xA1 HIS 945 HA -0.00 0.19 0.91 -0.75 4.63 4.98 1b0xA1 HIS 945 HB2 0.04 0.07 0.06 -0.04 3.26 3.40 1b0xA1 HIS 945 HB3 0.03 -0.07 0.17 -0.04 3.20 3.27 1b0xA1 HIS 945 HD2 0.00 -0.04 -0.03 -0.04 6.97 6.85 1b0xA1 HIS 945 HE1 -0.01 -0.02 -0.05 -0.04 7.75 7.62 1b0xA1 MET 946 H 0.02 0.44 -0.14 -0.55 8.47 8.24 1b0xA1 MET 946 HA 0.07 0.04 0.60 -0.75 4.52 4.48 1b0xA1 MET 946 HB2 -0.02 0.08 0.08 -0.04 2.15 2.25 1b0xA1 MET 946 HB3 -0.06 -0.08 0.06 -0.04 2.03 1.90 1b0xA1 MET 946 HG2 -0.23 -0.03 -0.01 -0.04 2.63 2.31 1b0xA1 MET 946 HG3 -0.03 0.14 0.14 -0.04 2.56 2.78 1b0xA1 MET 946 HE3 -0.74 -0.01 -0.16 -0.04 2.10 1.14 1b0xA1 SER 947 H 0.01 0.05 0.21 -0.55 8.46 8.19 1b0xA1 SER 947 HA 0.02 0.29 0.79 -0.75 4.49 4.84 1b0xA1 SER 947 HB2 0.01 -0.06 0.17 -0.04 3.95 4.03 1b0xA1 SER 947 HB3 0.02 0.20 -0.00 -0.04 3.93 4.11 1b0xA1 GLN 948 H 0.01 0.24 0.16 -0.55 8.47 8.33 1b0xA1 GLN 948 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.94 1b0xA1 GLN 948 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 1b0xA1 GLN 948 HA -0.01 0.13 0.40 -0.75 4.36 4.13 1b0xA1 GLN 948 HB2 0.00 0.07 0.14 -0.04 2.15 2.32 1b0xA1 GLN 948 HB3 -0.00 -0.01 0.13 -0.04 2.02 2.09 1b0xA1 GLN 948 HG2 -0.01 -0.01 -0.05 -0.04 2.40 2.28 1b0xA1 GLN 948 HG3 -0.00 0.02 0.02 -0.04 2.39 2.38 1b0xA1 ASP 949 H -0.00 0.11 -0.08 -0.55 8.40 7.87 1b0xA1 ASP 949 HA -0.01 0.10 0.36 -0.75 4.63 4.32 1b0xA1 ASP 949 HB2 -0.00 0.02 0.09 -0.04 2.71 2.78 1b0xA1 ASP 949 HB3 0.00 0.01 0.03 -0.04 2.70 2.70 1b0xA1 ASP 950 H -0.01 0.05 -0.44 -0.55 8.40 7.46 1b0xA1 ASP 950 HA 0.00 0.12 0.43 -0.75 4.63 4.42 1b0xA1 ASP 950 HB2 -0.04 0.03 0.21 -0.04 2.71 2.87 1b0xA1 ASP 950 HB3 -0.06 0.09 0.02 -0.04 2.70 2.71 1b0xA1 LEU 951 H -0.07 0.36 -0.18 -0.55 8.37 7.94 1b0xA1 LEU 951 HA -0.24 0.04 0.38 -0.75 4.35 3.78 1b0xA1 LEU 951 HB2 -0.07 0.13 0.18 -0.04 1.64 1.85 1b0xA1 LEU 951 HB3 -0.13 -0.03 0.04 -0.04 1.64 1.48 1b0xA1 LEU 951 HG -0.05 0.10 0.01 -0.04 1.64 1.66 1b0xA1 LEU 951 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.86 1b0xA1 LEU 951 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 1b0xA1 ALA 952 H -0.06 0.43 -0.14 -0.55 8.40 8.08 1b0xA1 ALA 952 HA -0.06 0.12 0.25 -0.75 4.34 3.89 1b0xA1 ALA 952 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 1b0xA1 ARG 953 H -0.04 0.51 -0.17 -0.55 8.46 8.21 1b0xA1 ARG 953 HA -0.02 0.01 0.32 -0.75 4.34 3.90 1b0xA1 ARG 953 HB2 -0.00 -0.02 0.13 -0.04 1.90 1.96 1b0xA1 ARG 953 HB3 -0.01 0.11 0.16 -0.04 1.80 2.02 1b0xA1 ARG 953 HG2 0.01 0.04 -0.12 -0.04 1.67 1.57 1b0xA1 ARG 953 HG3 0.00 -0.04 0.07 -0.04 1.67 1.66 1b0xA1 ARG 953 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.19 1b0xA1 ARG 953 HD3 0.02 -0.05 -0.00 -0.04 3.22 3.15 1b0xA1 ILE 954 H -0.10 0.21 -0.63 -0.55 8.25 7.19 1b0xA1 ILE 954 HA -0.05 0.12 0.52 -0.75 4.18 4.00 1b0xA1 ILE 954 HB -0.26 0.08 0.14 -0.04 1.89 1.81 1b0xA1 ILE 954 HG12 -0.33 -0.11 -0.06 -0.04 1.49 0.96 1b0xA1 ILE 954 HG13 -0.06 0.11 0.04 -0.04 1.21 1.25 1b0xA1 ILE 954 HG23 -0.47 -0.05 -0.18 -0.04 0.93 0.19 1b0xA1 ILE 954 HD13 0.08 0.07 -0.10 -0.04 0.88 0.89 1b0xA1 GLY 955 H -0.08 0.43 -0.38 -0.55 8.43 7.86 1b0xA1 GLY 955 HA2 -0.01 0.02 0.27 -0.51 4.01 3.78 1b0xA1 GLY 955 HA3 -0.00 0.17 0.90 -0.51 4.01 4.57 1b0xA1 ILE 956 H -0.17 0.57 0.02 -0.55 8.25 8.12 1b0xA1 ILE 956 HA -0.24 0.06 0.74 -0.75 4.18 3.98 1b0xA1 ILE 956 HB -0.28 0.03 0.06 -0.04 1.89 1.66 1b0xA1 ILE 956 HG12 -1.55 -0.01 -0.12 -0.04 1.49 -0.24 1b0xA1 ILE 956 HG13 -0.47 0.05 -0.19 -0.04 1.21 0.57 1b0xA1 ILE 956 HG23 -0.36 -0.01 -0.17 -0.04 0.93 0.35 1b0xA1 ILE 956 HD13 -0.43 -0.01 -0.06 -0.04 0.88 0.34 1b0xA1 THR 957 H 0.00 0.33 -0.02 -0.55 8.28 8.05 1b0xA1 THR 957 HA -0.03 0.19 0.70 -0.75 4.39 4.49 1b0xA1 THR 957 HB -0.01 -0.02 0.03 -0.04 4.32 4.28 1b0xA1 THR 957 HG23 -0.01 0.02 -0.11 -0.04 1.22 1.08 1b0xA1 ALA 958 H 0.02 0.09 -0.01 -0.55 8.40 7.95 1b0xA1 ALA 958 HA -0.06 0.10 0.52 -0.75 4.34 4.14 1b0xA1 ALA 958 HB3 -0.19 0.02 0.12 -0.04 1.41 1.32 1b0xA1 ILE 959 H -0.05 0.26 0.26 -0.55 8.25 8.17 1b0xA1 ILE 959 HA -0.02 0.11 0.31 -0.75 4.18 3.83 1b0xA1 ILE 959 HB -0.02 -0.01 0.12 -0.04 1.89 1.93 1b0xA1 ILE 959 HG12 -0.02 0.03 0.07 -0.04 1.49 1.54 1b0xA1 ILE 959 HG13 -0.02 0.06 0.19 -0.04 1.21 1.39 1b0xA1 ILE 959 HG23 -0.01 0.01 -0.03 -0.04 0.93 0.86 1b0xA1 ILE 959 HD13 -0.01 0.01 0.05 -0.04 0.88 0.88 1b0xA1 THR 960 H -0.08 0.11 -0.21 -0.55 8.28 7.55 1b0xA1 THR 960 HA 0.01 0.11 0.36 -0.75 4.39 4.11 1b0xA1 THR 960 HB -0.17 -0.03 0.04 -0.04 4.32 4.12 1b0xA1 THR 960 HG23 0.06 0.03 -0.08 -0.04 1.22 1.19 1b0xA1 HIS 961 H -0.08 0.14 -0.31 -0.55 8.41 7.62 1b0xA1 HIS 961 HA 0.05 0.10 0.46 -0.75 4.63 4.49 1b0xA1 HIS 961 HB2 0.04 0.09 0.07 -0.04 3.26 3.42 1b0xA1 HIS 961 HB3 0.11 0.02 0.02 -0.04 3.20 3.31 1b0xA1 HIS 961 HD2 0.05 0.01 -0.16 -0.04 6.97 6.83 1b0xA1 HIS 961 HE1 0.05 0.03 0.02 -0.04 7.75 7.80 1b0xA1 GLN 962 H 0.04 0.44 -0.25 -0.55 8.47 8.16 1b0xA1 GLN 962 HE21 -0.03 -0.08 -0.02 -0.04 6.97 6.81 1b0xA1 GLN 962 HE22 -0.05 0.52 0.07 -0.04 7.69 8.20 1b0xA1 GLN 962 HA 0.01 0.04 0.34 -0.75 4.36 4.00 1b0xA1 GLN 962 HB2 0.00 0.11 0.13 -0.04 2.15 2.35 1b0xA1 GLN 962 HB3 0.00 -0.06 -0.01 -0.04 2.02 1.91 1b0xA1 GLN 962 HG2 -0.05 0.00 -0.06 -0.04 2.40 2.25 1b0xA1 GLN 962 HG3 -0.03 0.06 -0.34 -0.04 2.39 2.04 1b0xA1 ASN 963 H 0.04 0.59 -0.17 -0.55 8.53 8.44 1b0xA1 ASN 963 HD21 0.01 -0.04 -0.03 -0.04 7.03 6.93 1b0xA1 ASN 963 HD22 0.01 -0.02 -0.08 -0.04 7.74 7.61 1b0xA1 ASN 963 HA 0.04 0.01 0.40 -0.75 4.76 4.45 1b0xA1 ASN 963 HB2 0.03 0.11 0.15 -0.04 2.88 3.13 1b0xA1 ASN 963 HB3 0.03 -0.01 0.01 -0.04 2.79 2.78 1b0xA1 LYS 964 H 0.08 0.46 -0.19 -0.55 8.42 8.21 1b0xA1 LYS 964 HA 0.05 0.03 0.41 -0.75 4.32 4.06 1b0xA1 LYS 964 HB2 0.08 0.04 0.13 -0.04 1.87 2.08 1b0xA1 LYS 964 HB3 0.06 0.06 0.14 -0.04 1.79 2.01 1b0xA1 LYS 964 HG2 -0.00 -0.02 -0.12 -0.04 1.46 1.28 1b0xA1 LYS 964 HG3 0.02 -0.04 0.06 -0.04 1.46 1.46 1b0xA1 LYS 964 HD2 0.03 -0.07 -0.00 -0.04 1.69 1.60 1b0xA1 LYS 964 HD3 -0.06 0.24 0.01 -0.04 1.68 1.83 1b0xA1 LYS 964 HE2 0.02 -0.07 0.00 -0.04 2.99 2.90 1b0xA1 LYS 964 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1b0xA1 ILE 965 H 0.09 0.50 -0.22 -0.55 8.25 8.06 1b0xA1 ILE 965 HA 0.23 0.03 0.40 -0.75 4.18 4.09 1b0xA1 ILE 965 HB 0.13 0.13 0.16 -0.04 1.89 2.27 1b0xA1 ILE 965 HG12 -0.00 -0.06 -0.02 -0.04 1.49 1.37 1b0xA1 ILE 965 HG13 0.04 0.05 0.04 -0.04 1.21 1.30 1b0xA1 ILE 965 HG23 0.46 -0.02 -0.16 -0.04 0.93 1.17 1b0xA1 ILE 965 HD13 0.10 -0.02 -0.06 -0.04 0.88 0.87 1b0xA1 LEU 966 H 0.09 0.67 -0.03 -0.55 8.37 8.55 1b0xA1 LEU 966 HA 0.08 0.04 0.38 -0.75 4.35 4.10 1b0xA1 LEU 966 HB2 0.05 0.04 0.12 -0.04 1.64 1.81 1b0xA1 LEU 966 HB3 0.04 -0.03 -0.00 -0.04 1.64 1.61 1b0xA1 LEU 966 HG 0.05 0.10 0.01 -0.04 1.64 1.76 1b0xA1 LEU 966 HD13 0.02 -0.04 -0.11 -0.04 0.93 0.76 1b0xA1 LEU 966 HD23 0.03 -0.02 -0.15 -0.04 0.89 0.71 1b0xA1 SER 967 H 0.07 0.66 -0.20 -0.55 8.46 8.44 1b0xA1 SER 967 HA 0.04 0.01 0.42 -0.75 4.49 4.21 1b0xA1 SER 967 HB2 0.06 0.14 0.17 -0.04 3.95 4.29 1b0xA1 SER 967 HB3 0.05 -0.05 0.02 -0.04 3.93 3.90 1b0xA1 SER 968 H 0.13 0.46 -0.27 -0.55 8.46 8.24 1b0xA1 SER 968 HA 0.13 0.01 0.41 -0.75 4.49 4.28 1b0xA1 SER 968 HB2 0.21 0.13 0.14 -0.04 3.95 4.39 1b0xA1 SER 968 HB3 0.47 0.13 0.15 -0.04 3.93 4.63 1b0xA1 VAL 969 H 0.13 0.60 -0.15 -0.55 8.24 8.27 1b0xA1 VAL 969 HA -0.14 -0.04 0.38 -0.75 4.13 3.57 1b0xA1 VAL 969 HB 0.02 0.14 0.18 -0.04 2.12 2.42 1b0xA1 VAL 969 HG13 -0.07 -0.01 -0.08 -0.04 0.97 0.78 1b0xA1 VAL 969 HG23 -0.07 0.02 -0.07 -0.04 0.95 0.79 1b0xA1 GLN 970 H 0.03 0.54 -0.22 -0.55 8.47 8.27 1b0xA1 GLN 970 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.89 1b0xA1 GLN 970 HE22 0.03 0.08 0.09 -0.04 7.69 7.85 1b0xA1 GLN 970 HA -0.00 0.02 0.38 -0.75 4.36 4.00 1b0xA1 GLN 970 HB2 0.02 0.18 0.20 -0.04 2.15 2.51 1b0xA1 GLN 970 HB3 0.01 -0.06 0.06 -0.04 2.02 1.99 1b0xA1 GLN 970 HG2 0.01 -0.05 0.05 -0.04 2.40 2.38 1b0xA1 GLN 970 HG3 0.02 0.32 0.12 -0.04 2.39 2.81 1b0xA1 ALA 971 H 0.02 0.49 -0.20 -0.55 8.40 8.17 1b0xA1 ALA 971 HA 0.01 0.01 0.46 -0.75 4.34 4.06 1b0xA1 ALA 971 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 1b0xA1 MET 972 H -0.02 0.63 -0.11 -0.55 8.47 8.43 1b0xA1 MET 972 HA -0.04 0.02 0.49 -0.75 4.52 4.23 1b0xA1 MET 972 HB2 -0.16 0.13 0.15 -0.04 2.15 2.23 1b0xA1 MET 972 HB3 -0.15 -0.07 0.00 -0.04 2.03 1.77 1b0xA1 MET 972 HG2 -0.04 -0.04 0.00 -0.04 2.63 2.51 1b0xA1 MET 972 HG3 -0.03 0.19 -0.00 -0.04 2.56 2.68 1b0xA1 MET 972 HE3 -0.97 0.00 -0.13 -0.04 2.10 0.96 1b0xA1 ARG 973 H -0.05 0.59 -0.15 -0.55 8.46 8.30 1b0xA1 ARG 973 HA -0.05 0.02 0.47 -0.75 4.34 4.02 1b0xA1 ARG 973 HB2 -0.02 0.14 0.20 -0.04 1.90 2.18 1b0xA1 ARG 973 HB3 -0.01 -0.04 0.02 -0.04 1.80 1.72 1b0xA1 ARG 973 HG2 -0.06 -0.06 0.04 -0.04 1.67 1.55 1b0xA1 ARG 973 HG3 -0.08 0.10 0.09 -0.04 1.67 1.73 1b0xA1 ARG 973 HD2 -0.02 0.18 0.05 -0.04 3.22 3.39 1b0xA1 ARG 973 HD3 -0.01 -0.04 -0.07 -0.04 3.22 3.06 1b0xA1 THR 974 H -0.02 0.54 -0.07 -0.55 8.28 8.18 1b0xA1 THR 974 HA -0.02 0.02 0.39 -0.75 4.39 4.03 1b0xA1 THR 974 HB -0.01 0.10 0.13 -0.04 4.32 4.50 1b0xA1 THR 974 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.14 1b0xA1 GLN 975 H -0.02 0.45 -0.35 -0.55 8.47 8.00 1b0xA1 GLN 975 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.87 1b0xA1 GLN 975 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.61 1b0xA1 GLN 975 HA -0.02 0.02 0.42 -0.75 4.36 4.02 1b0xA1 GLN 975 HB2 -0.01 0.13 0.15 -0.04 2.15 2.38 1b0xA1 GLN 975 HB3 -0.03 0.11 0.13 -0.04 2.02 2.19 1b0xA1 GLN 975 HG2 -0.02 -0.02 -0.04 -0.04 2.40 2.28 1b0xA1 GLN 975 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.36 1b0xA1 MET 976 H -0.03 0.45 -0.29 -0.55 8.47 8.05 1b0xA1 MET 976 HA -0.01 0.03 0.50 -0.75 4.52 4.29 1b0xA1 MET 976 HB2 -0.01 0.14 0.13 -0.04 2.15 2.37 1b0xA1 MET 976 HB3 0.02 -0.07 0.06 -0.04 2.03 2.00 1b0xA1 MET 976 HG2 -0.05 0.53 0.14 -0.04 2.63 3.20 1b0xA1 MET 976 HG3 -0.06 -0.10 -0.01 -0.04 2.56 2.34 1b0xA1 MET 976 HE3 -0.04 -0.02 -0.09 -0.04 2.10 1.90 1b0xA1 GLN 977 H -0.05 0.37 -0.34 -0.55 8.47 7.90 1b0xA1 GLN 977 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.87 1b0xA1 GLN 977 HE22 -0.01 -0.01 -0.07 -0.04 7.69 7.56 1b0xA1 GLN 977 HA -0.23 0.07 0.47 -0.75 4.36 3.91 1b0xA1 GLN 977 HB2 -0.08 0.18 0.13 -0.04 2.15 2.34 1b0xA1 GLN 977 HB3 -0.12 -0.04 0.00 -0.04 2.02 1.82 1b0xA1 GLN 977 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 1b0xA1 GLN 977 HG3 -0.02 0.17 -0.00 -0.04 2.39 2.50 1b0xA1 GLN 978 H -0.10 0.33 -0.33 -0.55 8.47 7.82 1b0xA1 GLN 978 HE21 -0.02 -0.07 -0.00 -0.04 6.97 6.84 1b0xA1 GLN 978 HE22 -0.03 0.09 0.08 -0.04 7.69 7.80 1b0xA1 GLN 978 HA -0.12 0.04 0.42 -0.75 4.36 3.94 1b0xA1 GLN 978 HB2 -0.05 0.20 0.10 -0.04 2.15 2.37 1b0xA1 GLN 978 HB3 -0.04 -0.07 0.13 -0.04 2.02 1.99 1b0xA1 GLN 978 HG2 -0.05 -0.06 0.02 -0.04 2.40 2.26 1b0xA1 GLN 978 HG3 -0.06 0.14 0.09 -0.04 2.39 2.51 1b0xA1 MET 979 H -0.12 0.25 -0.87 -0.55 8.47 7.18 1b0xA1 MET 979 HA -0.00 0.06 0.53 -0.75 4.52 4.36 1b0xA1 MET 979 HB2 0.01 0.01 0.13 -0.04 2.15 2.25 1b0xA1 MET 979 HB3 0.10 0.10 0.05 -0.04 2.03 2.23 1b0xA1 MET 979 HG2 0.03 -0.06 0.06 -0.04 2.63 2.62 1b0xA1 MET 979 HG3 0.04 -0.03 0.16 -0.04 2.56 2.69 1b0xA1 MET 979 HE3 -0.01 0.02 -0.05 -0.04 2.10 2.02 1b0xA1 HIS 980 H -0.22 0.21 -0.79 -0.55 8.41 7.07 1b0xA1 HIS 980 HA 0.00 0.01 0.33 -0.75 4.63 4.22 1b0xA1 HIS 980 HB2 0.00 -0.07 0.15 -0.04 3.26 3.31 1b0xA1 HIS 980 HB3 0.00 0.16 0.01 -0.04 3.20 3.32 1b0xA1 HIS 980 HD2 -0.01 0.05 -0.12 -0.04 6.97 6.84 1b0xA1 HIS 980 HE1 0.00 -0.06 0.04 -0.04 7.75 7.69 1b0xA1 GLY 981 H -0.01 0.19 -0.07 -0.55 8.43 8.00 1b0xA1 GLY 981 HA2 -0.02 0.21 0.56 -0.51 4.01 4.25 1b0xA1 GLY 981 HA3 -0.02 0.04 0.20 -0.51 4.01 3.71