============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 17 1.000 -2.663 1.927 -1.189 -99.200 -91.000 TYR 23 0.840 9.171 -3.345 2.157 -99.200 -91.000 PHE 31 1.000 2.894 -9.106 1.276 -99.200 -91.000 TYR 37 0.840 -7.628 -2.995 -2.296 -99.200 -91.000 PHE 38 1.000 0.324 0.339 -3.071 -99.200 -91.000 PHE 41 1.000 -5.670 -0.570 -4.066 -99.200 -91.000 PHE 49 1.000 15.130 -9.016 -2.583 -99.200 -91.000 HIS 56 0.900 4.516 6.032 -1.823 -99.200 -91.000 TRP 74 1.040 -0.508 6.307 2.865 -99.200 -91.000 TRP6 74 1.020 -0.144 5.218 0.762 -99.200 -91.000 TRP 76 1.040 -6.471 -0.497 6.105 -99.200 -91.000 TRP6 76 1.020 -6.801 -2.300 4.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1in1A1 GLY 835 H -0.06 0.23 -0.02 -0.55 8.43 8.03 1in1A1 GLY 835 HA2 -0.12 -0.17 0.17 -0.51 4.01 3.38 1in1A1 GLY 835 HA3 -0.10 0.03 0.08 -0.51 4.01 3.51 1in1A1 SER 836 H -0.29 0.05 0.02 -0.55 8.46 7.69 1in1A1 SER 836 HA -0.25 0.36 0.83 -0.75 4.49 4.67 1in1A1 SER 836 HB2 -0.72 0.10 0.03 -0.04 3.95 3.31 1in1A1 SER 836 HB3 -0.29 0.08 -0.01 -0.04 3.93 3.66 1in1A1 ALA 837 H -1.17 0.18 0.13 -0.55 8.40 6.99 1in1A1 ALA 837 HA -0.98 0.04 0.41 -0.75 4.34 3.06 1in1A1 ALA 837 HB3 -0.69 0.05 0.10 -0.04 1.41 0.83 1in1A1 ASP 838 H -0.29 0.08 -0.16 -0.55 8.40 7.48 1in1A1 ASP 838 HA -0.12 0.10 0.23 -0.75 4.63 4.09 1in1A1 ASP 838 HB2 -0.14 -0.12 -0.02 -0.04 2.71 2.38 1in1A1 ASP 838 HB3 -0.09 0.12 -0.10 -0.04 2.70 2.58 1in1A1 GLU 839 H -0.22 0.09 -1.21 -0.55 8.60 6.71 1in1A1 GLU 839 HA -0.08 0.14 0.69 -0.75 4.29 4.29 1in1A1 GLU 839 HB2 -0.14 0.02 -0.27 -0.04 2.09 1.65 1in1A1 GLU 839 HB3 -0.08 -0.00 0.04 -0.04 1.99 1.90 1in1A1 GLU 839 HG2 -0.07 0.01 -0.14 -0.04 2.34 2.10 1in1A1 GLU 839 HG3 -0.08 -0.06 -0.12 -0.04 2.34 2.03 1in1A1 THR 840 H -0.18 0.43 -0.08 -0.55 8.28 7.91 1in1A1 THR 840 HA -0.02 0.25 0.89 -0.75 4.39 4.77 1in1A1 THR 840 HB 0.00 -0.29 0.09 -0.04 4.32 4.07 1in1A1 THR 840 HG23 0.19 0.03 -0.17 -0.04 1.22 1.23 1in1A1 LEU 841 H -0.05 0.05 0.18 -0.55 8.37 8.01 1in1A1 LEU 841 HA -0.12 0.09 0.12 -0.75 4.35 3.67 1in1A1 LEU 841 HB2 -0.12 0.04 0.03 -0.04 1.64 1.55 1in1A1 LEU 841 HB3 -0.06 -0.11 -0.03 -0.04 1.64 1.40 1in1A1 LEU 841 HG -0.35 -0.01 -0.03 -0.04 1.64 1.21 1in1A1 LEU 841 HD13 -0.05 0.01 -0.26 -0.04 0.93 0.58 1in1A1 LEU 841 HD23 -0.22 0.04 -0.22 -0.04 0.89 0.45 1in1A1 CYS 842 H -0.08 0.15 -1.28 -0.55 8.50 6.74 1in1A1 CYS 842 HA -0.06 -0.02 0.24 -0.75 4.58 3.99 1in1A1 CYS 842 HB2 -0.07 0.06 0.10 -0.04 2.97 3.01 1in1A1 CYS 842 HB3 -0.06 -0.01 -0.35 -0.04 2.97 2.50 1in1A1 GLN 843 H -0.03 0.33 -0.76 -0.55 8.47 7.47 1in1A1 GLN 843 HA -0.01 0.16 0.65 -0.75 4.36 4.41 1in1A1 GLN 843 HB2 0.00 -0.11 0.20 -0.04 2.15 2.20 1in1A1 GLN 843 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 1in1A1 GLN 843 HG2 -0.02 -0.11 -0.19 -0.04 2.40 2.04 1in1A1 GLN 843 HG3 -0.01 0.10 0.02 -0.04 2.39 2.45 1in1A1 GLN 843 HE21 -0.03 0.06 -0.12 -0.04 6.97 6.85 1in1A1 GLN 843 HE22 -0.02 -0.03 -0.05 -0.04 7.69 7.55 1in1A1 THR 844 H -0.01 0.39 -0.40 -0.55 8.28 7.71 1in1A1 THR 844 HA 0.01 0.01 0.35 -0.75 4.39 4.00 1in1A1 THR 844 HB 0.01 -0.02 -0.45 -0.04 4.32 3.82 1in1A1 THR 844 HG23 0.05 -0.03 -0.03 -0.04 1.22 1.17 1in1A1 LYS 845 H 0.05 0.63 0.30 -0.55 8.42 8.84 1in1A1 LYS 845 HA -0.07 0.05 0.43 -0.75 4.32 3.98 1in1A1 LYS 845 HB2 0.14 -0.04 -0.37 -0.04 1.87 1.56 1in1A1 LYS 845 HB3 0.32 0.04 -0.15 -0.04 1.79 1.96 1in1A1 LYS 845 HG2 0.24 -0.02 -0.03 -0.04 1.46 1.61 1in1A1 LYS 845 HG3 0.67 -0.07 0.10 -0.04 1.46 2.11 1in1A1 LYS 845 HD2 0.01 0.64 0.98 -0.04 1.69 3.28 1in1A1 LYS 845 HD3 0.07 -0.09 0.11 -0.04 1.68 1.73 1in1A1 LYS 845 HE2 -0.31 -0.06 0.08 -0.04 2.99 2.66 1in1A1 LYS 845 HE3 -0.10 -0.02 0.04 -0.04 2.99 2.87 1in1A1 VAL 846 H 0.07 0.34 0.23 -0.55 8.24 8.33 1in1A1 VAL 846 HA 0.02 0.03 0.41 -0.75 4.13 3.84 1in1A1 VAL 846 HB 0.02 0.03 -0.01 -0.04 2.12 2.12 1in1A1 VAL 846 HG13 0.02 0.00 -0.21 -0.04 0.97 0.75 1in1A1 VAL 846 HG23 0.22 0.01 -0.37 -0.04 0.95 0.78 1in1A1 LEU 847 H 0.92 0.71 0.88 -0.55 8.37 10.33 1in1A1 LEU 847 HA -3.14 -0.08 0.43 -0.75 4.35 0.80 1in1A1 LEU 847 HB2 -0.36 -0.08 0.18 -0.04 1.64 1.34 1in1A1 LEU 847 HB3 -0.68 0.07 0.02 -0.04 1.64 1.01 1in1A1 LEU 847 HG 0.12 0.00 -0.24 -0.04 1.64 1.49 1in1A1 LEU 847 HD13 0.64 0.07 0.09 -0.04 0.93 1.69 1in1A1 LEU 847 HD23 0.19 0.04 -2.53 -0.04 0.89 -1.45 1in1A1 LEU 848 H -0.39 0.33 0.45 -0.55 8.37 8.22 1in1A1 LEU 848 HA -0.25 -0.00 0.40 -0.75 4.35 3.75 1in1A1 LEU 848 HB2 -0.39 0.21 -0.36 -0.04 1.64 1.06 1in1A1 LEU 848 HB3 -0.29 0.00 0.09 -0.04 1.64 1.40 1in1A1 LEU 848 HG -0.16 0.01 -0.11 -0.04 1.64 1.34 1in1A1 LEU 848 HD13 -0.11 0.07 -0.06 -0.04 0.93 0.79 1in1A1 LEU 848 HD23 -0.13 -0.04 0.08 -0.04 0.89 0.76 1in1A1 ASP 849 H -0.20 0.15 0.10 -0.55 8.40 7.90 1in1A1 ASP 849 HA -0.16 0.13 0.44 -0.75 4.63 4.28 1in1A1 ASP 849 HB2 -0.10 0.02 0.21 -0.04 2.71 2.80 1in1A1 ASP 849 HB3 -0.10 -0.03 0.13 -0.04 2.70 2.66 1in1A1 ILE 850 H -0.42 0.65 -0.52 -0.55 8.25 7.41 1in1A1 ILE 850 HA -0.41 0.12 0.03 -0.75 4.18 3.17 1in1A1 ILE 850 HB -1.33 -0.44 0.17 -0.04 1.89 0.25 1in1A1 ILE 850 HG12 -0.74 0.27 -0.08 -0.04 1.49 0.90 1in1A1 ILE 850 HG13 -0.73 0.00 0.20 -0.04 1.21 0.63 1in1A1 ILE 850 HG23 -0.68 -0.22 -0.16 -0.04 0.93 -0.17 1in1A1 ILE 850 HD13 -0.37 -0.17 0.15 -0.04 0.88 0.44 1in1A1 PHE 851 H -1.25 0.20 -0.01 -0.55 8.34 6.73 1in1A1 PHE 851 HA -0.17 0.06 0.22 -0.75 4.62 3.97 1in1A1 PHE 851 HB2 -1.15 -0.01 0.07 -0.04 3.15 2.02 1in1A1 PHE 851 HB3 -0.35 0.07 0.18 -0.04 3.06 2.92 1in1A1 PHE 851 HD2 -1.54 0.02 -0.00 -0.04 7.28 5.71 1in1A1 PHE 851 HE2 -0.49 -0.05 -0.04 -0.04 7.38 6.75 1in1A1 PHE 851 HZ -0.14 -0.17 0.10 -0.04 7.32 7.07 1in1A1 THR 852 H -0.14 1.59 -1.05 -0.55 8.28 8.13 1in1A1 THR 852 HA -0.02 -0.04 0.04 -0.75 4.39 3.62 1in1A1 THR 852 HB -0.08 0.35 -0.01 -0.04 4.32 4.54 1in1A1 THR 852 HG23 0.00 -0.03 -0.01 -0.04 1.22 1.15 1in1A1 GLY 853 H 0.03 0.14 -0.08 -0.55 8.43 7.98 1in1A1 GLY 853 HA2 0.04 0.07 0.31 -0.51 4.01 3.92 1in1A1 GLY 853 HA3 0.04 0.04 0.41 -0.51 4.01 3.98 1in1A1 VAL 854 H 0.08 1.48 -0.25 -0.55 8.24 9.00 1in1A1 VAL 854 HA -0.32 0.12 0.59 -0.75 4.13 3.77 1in1A1 VAL 854 HB 0.33 -0.10 0.19 -0.04 2.12 2.50 1in1A1 VAL 854 HG13 0.56 -0.04 -0.22 -0.04 0.97 1.23 1in1A1 VAL 854 HG23 0.42 0.02 -0.21 -0.04 0.95 1.14 1in1A1 ARG 855 H -0.19 0.32 0.07 -0.55 8.46 8.11 1in1A1 ARG 855 HA 0.01 0.19 0.88 -0.75 4.34 4.66 1in1A1 ARG 855 HB2 -0.02 -0.06 0.01 -0.04 1.90 1.79 1in1A1 ARG 855 HB3 0.02 0.07 0.03 -0.04 1.80 1.88 1in1A1 ARG 855 HG2 0.11 0.01 0.33 -0.04 1.67 2.08 1in1A1 ARG 855 HG3 0.03 -0.74 0.52 -0.04 1.67 1.45 1in1A1 ARG 855 HD2 0.05 0.23 -0.43 -0.04 3.22 3.03 1in1A1 ARG 855 HD3 0.01 -0.07 -0.18 -0.04 3.22 2.94 1in1A1 LEU 856 H -0.42 0.31 0.18 -0.55 8.37 7.90 1in1A1 LEU 856 HA 0.03 -0.33 0.50 -0.75 4.35 3.80 1in1A1 LEU 856 HB2 -0.19 -0.05 -0.17 -0.04 1.64 1.19 1in1A1 LEU 856 HB3 0.03 0.04 -0.09 -0.04 1.64 1.58 1in1A1 LEU 856 HG -1.20 0.04 -0.03 -0.04 1.64 0.41 1in1A1 LEU 856 HD13 -0.35 -0.05 -1.14 -0.04 0.93 -0.65 1in1A1 LEU 856 HD23 -0.11 -0.02 -0.17 -0.04 0.89 0.56 1in1A1 TYR 857 H -0.02 0.21 -0.59 -0.55 8.29 7.34 1in1A1 TYR 857 HA -0.19 0.02 0.68 -0.75 4.56 4.32 1in1A1 TYR 857 HB2 -0.12 0.13 0.12 -0.04 3.06 3.16 1in1A1 TYR 857 HB3 -0.12 -0.01 0.47 -0.04 2.98 3.28 1in1A1 TYR 857 HD2 -0.08 0.13 -0.19 -0.04 7.15 6.97 1in1A1 TYR 857 HE2 -0.05 -0.03 -0.10 -0.04 6.85 6.63 1in1A1 LEU 858 H -0.11 0.22 0.24 -0.55 8.37 8.17 1in1A1 LEU 858 HA -0.24 0.08 0.60 -0.75 4.35 4.03 1in1A1 LEU 858 HB2 -0.32 0.07 0.03 -0.04 1.64 1.37 1in1A1 LEU 858 HB3 -0.04 -0.05 0.11 -0.04 1.64 1.63 1in1A1 LEU 858 HG 0.03 -0.03 -0.21 -0.04 1.64 1.39 1in1A1 LEU 858 HD13 0.10 0.04 -0.03 -0.04 0.93 1.00 1in1A1 LEU 858 HD23 -0.22 -0.01 -0.26 -0.04 0.89 0.36 1in1A1 PRO 859 HA 0.09 0.09 0.50 -0.51 4.44 4.61 1in1A1 PRO 859 HB2 -0.15 -0.20 0.06 -0.04 2.28 1.96 1in1A1 PRO 859 HB3 -0.30 0.19 0.16 -0.04 2.02 2.03 1in1A1 PRO 859 HG2 -0.15 -0.17 0.11 -0.04 2.03 1.78 1in1A1 PRO 859 HG3 -0.27 0.21 0.06 -0.04 2.03 1.99 1in1A1 PRO 859 HD2 -0.20 -0.02 0.29 -0.04 3.68 3.70 1in1A1 PRO 859 HD3 -0.79 0.55 0.47 -0.04 3.65 3.84 1in1A1 PRO 860 HA -2.29 0.13 0.44 -0.51 4.44 2.22 1in1A1 PRO 860 HB2 -0.28 0.03 0.03 -0.04 2.28 2.03 1in1A1 PRO 860 HB3 -0.37 0.05 0.12 -0.04 2.02 1.78 1in1A1 PRO 860 HG2 -0.14 0.02 0.06 -0.04 2.03 1.93 1in1A1 PRO 860 HG3 -0.07 0.04 0.09 -0.04 2.03 2.05 1in1A1 PRO 860 HD2 -0.04 0.09 0.28 -0.04 3.68 3.97 1in1A1 PRO 860 HD3 -0.05 0.20 0.26 -0.04 3.65 4.02 1in1A1 SER 861 H -0.23 0.08 -0.20 -0.55 8.46 7.57 1in1A1 SER 861 HA -0.11 0.13 0.54 -0.75 4.49 4.30 1in1A1 SER 861 HB2 -0.08 -0.03 0.07 -0.04 3.95 3.87 1in1A1 SER 861 HB3 -0.05 0.02 -0.04 -0.04 3.93 3.82 1in1A1 THR 862 H -0.21 0.13 -0.60 -0.55 8.28 7.06 1in1A1 THR 862 HA 0.00 0.06 0.44 -0.75 4.39 4.13 1in1A1 THR 862 HB -0.01 0.31 0.11 -0.04 4.32 4.70 1in1A1 THR 862 HG23 0.18 -0.04 -0.26 -0.04 1.22 1.06 1in1A1 PRO 863 HA 0.10 0.08 0.50 -0.51 4.44 4.61 1in1A1 PRO 863 HB2 0.13 -0.02 0.02 -0.04 2.28 2.38 1in1A1 PRO 863 HB3 0.08 0.08 0.14 -0.04 2.02 2.28 1in1A1 PRO 863 HG2 0.17 -0.02 0.12 -0.04 2.03 2.25 1in1A1 PRO 863 HG3 0.11 0.05 0.11 -0.04 2.03 2.25 1in1A1 PRO 863 HD2 0.07 0.06 0.24 -0.04 3.68 4.02 1in1A1 PRO 863 HD3 0.05 0.23 0.25 -0.04 3.65 4.14 1in1A1 ASP 864 H 0.14 0.19 0.19 -0.55 8.40 8.37 1in1A1 ASP 864 HA 0.15 0.01 0.34 -0.75 4.63 4.37 1in1A1 ASP 864 HB2 0.32 0.09 -0.54 -0.04 2.71 2.54 1in1A1 ASP 864 HB3 0.35 0.00 0.20 -0.04 2.70 3.21 1in1A1 PHE 865 H 0.26 0.24 -0.44 -0.55 8.34 7.85 1in1A1 PHE 865 HA 0.01 0.06 0.17 -0.75 4.62 4.11 1in1A1 PHE 865 HB2 0.01 0.49 0.05 -0.04 3.15 3.66 1in1A1 PHE 865 HB3 0.03 -0.12 0.05 -0.04 3.06 2.98 1in1A1 PHE 865 HD2 -0.02 -0.04 -0.10 -0.04 7.28 7.07 1in1A1 PHE 865 HE2 -0.04 -0.01 -0.41 -0.04 7.38 6.88 1in1A1 PHE 865 HZ -0.01 0.04 -0.11 -0.04 7.32 7.20 1in1A1 SER 866 H 0.18 0.06 -0.26 -0.55 8.46 7.89 1in1A1 SER 866 HA 0.03 0.07 0.30 -0.75 4.49 4.13 1in1A1 SER 866 HB2 0.09 -0.05 0.06 -0.04 3.95 4.00 1in1A1 SER 866 HB3 0.05 -0.03 0.07 -0.04 3.93 3.98 1in1A1 ARG 867 H 0.06 0.07 -0.10 -0.55 8.46 7.93 1in1A1 ARG 867 HA 0.06 0.04 0.49 -0.75 4.34 4.17 1in1A1 ARG 867 HB2 0.09 -0.00 0.08 -0.04 1.90 2.04 1in1A1 ARG 867 HB3 0.04 0.04 0.05 -0.04 1.80 1.89 1in1A1 ARG 867 HG2 0.02 0.14 0.03 -0.04 1.67 1.81 1in1A1 ARG 867 HG3 0.04 -0.05 -0.01 -0.04 1.67 1.62 1in1A1 ARG 867 HD2 0.05 -0.08 0.03 -0.04 3.22 3.18 1in1A1 ARG 867 HD3 0.08 -0.01 0.04 -0.04 3.22 3.29 1in1A1 LEU 868 H 0.06 0.54 -0.10 -0.55 8.37 8.32 1in1A1 LEU 868 HA 0.05 -0.09 0.31 -0.75 4.35 3.87 1in1A1 LEU 868 HB2 -0.04 -0.06 0.09 -0.04 1.64 1.59 1in1A1 LEU 868 HB3 -0.11 -0.02 -0.11 -0.04 1.64 1.36 1in1A1 LEU 868 HG 0.14 0.03 -0.30 -0.04 1.64 1.47 1in1A1 LEU 868 HD13 0.03 0.03 -0.11 -0.04 0.93 0.83 1in1A1 LEU 868 HD23 -0.14 -0.04 0.03 -0.04 0.89 0.70 1in1A1 ARG 869 H -0.38 0.71 -0.43 -0.55 8.46 7.81 1in1A1 ARG 869 HA -0.34 -0.00 0.42 -0.75 4.34 3.66 1in1A1 ARG 869 HB2 -0.96 0.03 0.04 -0.04 1.90 0.97 1in1A1 ARG 869 HB3 -0.30 -0.15 0.21 -0.04 1.80 1.52 1in1A1 ARG 869 HG2 -0.17 -0.03 -0.02 -0.04 1.67 1.41 1in1A1 ARG 869 HG3 -0.21 -0.01 -0.08 -0.04 1.67 1.33 1in1A1 ARG 869 HD2 -0.11 -0.01 -0.03 -0.04 3.22 3.03 1in1A1 ARG 869 HD3 -0.52 0.01 -0.03 -0.04 3.22 2.64 1in1A1 ARG 870 H -0.11 0.18 0.09 -0.55 8.46 8.07 1in1A1 ARG 870 HA 0.00 -0.01 0.28 -0.75 4.34 3.86 1in1A1 ARG 870 HB2 0.01 0.03 0.18 -0.04 1.90 2.08 1in1A1 ARG 870 HB3 0.09 -0.01 0.08 -0.04 1.80 1.93 1in1A1 ARG 870 HG2 0.06 -0.00 -0.02 -0.04 1.67 1.67 1in1A1 ARG 870 HG3 0.04 0.03 0.02 -0.04 1.67 1.72 1in1A1 ARG 870 HD2 0.00 -0.00 0.05 -0.04 3.22 3.23 1in1A1 ARG 870 HD3 0.03 -0.01 0.01 -0.04 3.22 3.20 1in1A1 TYR 871 H 0.19 0.25 -0.11 -0.55 8.29 8.07 1in1A1 TYR 871 HA 0.31 -0.03 0.33 -0.75 4.56 4.41 1in1A1 TYR 871 HB2 0.18 -0.14 0.04 -0.04 3.06 3.09 1in1A1 TYR 871 HB3 0.05 -0.06 -0.04 -0.04 2.98 2.89 1in1A1 TYR 871 HD2 0.40 -0.07 0.03 -0.04 7.15 7.48 1in1A1 TYR 871 HE2 0.28 2.43 0.57 -0.04 6.85 10.09 1in1A1 PHE 872 H -0.13 0.33 -0.05 -0.55 8.34 7.93 1in1A1 PHE 872 HA -1.81 -0.07 0.39 -0.75 4.62 2.38 1in1A1 PHE 872 HB2 -0.59 0.06 0.30 -0.04 3.15 2.88 1in1A1 PHE 872 HB3 -0.41 0.00 0.35 -0.04 3.06 2.96 1in1A1 PHE 872 HD2 -0.82 0.01 -0.12 -0.04 7.28 6.30 1in1A1 PHE 872 HE2 -0.29 -0.15 0.12 -0.04 7.38 7.02 1in1A1 PHE 872 HZ -0.10 0.12 0.07 -0.04 7.32 7.37 1in1A1 VAL 873 H 0.14 0.22 0.02 -0.55 8.24 8.07 1in1A1 VAL 873 HA 0.23 -0.12 -0.01 -0.75 4.13 3.47 1in1A1 VAL 873 HB -0.02 -0.15 -0.06 -0.04 2.12 1.84 1in1A1 VAL 873 HG13 -0.06 0.06 -0.15 -0.04 0.97 0.78 1in1A1 VAL 873 HG23 0.02 0.02 -0.22 -0.04 0.95 0.73 1in1A1 ALA 874 H 0.01 0.61 -0.75 -0.55 8.40 7.71 1in1A1 ALA 874 HA 0.09 -0.14 0.37 -0.75 4.34 3.90 1in1A1 ALA 874 HB3 0.18 0.00 0.10 -0.04 1.41 1.64 1in1A1 PHE 875 H 0.16 1.29 0.34 -0.55 8.34 9.57 1in1A1 PHE 875 HA -0.16 -0.07 0.35 -0.75 4.62 4.00 1in1A1 PHE 875 HB2 -0.19 -0.18 0.00 -0.04 3.15 2.74 1in1A1 PHE 875 HB3 -0.27 -0.01 -0.03 -0.04 3.06 2.72 1in1A1 PHE 875 HD2 -0.52 -0.19 0.09 -0.04 7.28 6.61 1in1A1 PHE 875 HE2 -1.28 -0.09 0.01 -0.04 7.38 5.98 1in1A1 PHE 875 HZ -3.89 -0.13 -0.01 -0.04 7.32 3.25 1in1A1 ASP 876 H 0.10 -0.02 -0.24 -0.55 8.40 7.69 1in1A1 ASP 876 HA 0.05 0.08 0.24 -0.75 4.63 4.25 1in1A1 ASP 876 HB2 0.02 -0.01 -0.43 -0.04 2.71 2.26 1in1A1 ASP 876 HB3 0.02 -0.15 0.14 -0.04 2.70 2.67 1in1A1 GLY 877 H 0.10 -0.11 -0.04 -0.55 8.43 7.83 1in1A1 GLY 877 HA2 0.11 0.11 0.63 -0.51 4.01 4.34 1in1A1 GLY 877 HA3 0.29 0.12 0.25 -0.51 4.01 4.16 1in1A1 ASP 878 H 0.26 0.34 0.11 -0.55 8.40 8.57 1in1A1 ASP 878 HA 0.01 0.11 0.59 -0.75 4.63 4.59 1in1A1 ASP 878 HB2 0.02 -0.01 -0.22 -0.04 2.71 2.46 1in1A1 ASP 878 HB3 -0.03 -0.02 -0.12 -0.04 2.70 2.49 1in1A1 LEU 879 H -0.09 0.22 0.12 -0.55 8.37 8.08 1in1A1 LEU 879 HA -0.26 0.31 0.94 -0.75 4.35 4.58 1in1A1 LEU 879 HB2 -0.14 -0.03 0.11 -0.04 1.64 1.54 1in1A1 LEU 879 HB3 -0.20 -0.02 0.11 -0.04 1.64 1.48 1in1A1 LEU 879 HG -0.21 -0.07 -0.18 -0.04 1.64 1.14 1in1A1 LEU 879 HD13 -0.34 0.01 0.05 -0.04 0.93 0.61 1in1A1 LEU 879 HD23 -1.06 0.10 -0.07 -0.04 0.89 -0.19 1in1A1 VAL 880 H -0.08 0.23 0.05 -0.55 8.24 7.88 1in1A1 VAL 880 HA -0.11 0.08 0.90 -0.75 4.13 4.24 1in1A1 VAL 880 HB -0.14 0.24 0.19 -0.04 2.12 2.37 1in1A1 VAL 880 HG13 -0.11 -0.11 -0.08 -0.04 0.97 0.63 1in1A1 VAL 880 HG23 -0.06 -0.02 -0.05 -0.04 0.95 0.77 1in1A1 GLN 881 H -0.25 0.09 0.17 -0.55 8.47 7.94 1in1A1 GLN 881 HA -0.16 0.05 0.46 -0.75 4.36 3.96 1in1A1 GLN 881 HB2 -0.93 -0.01 0.03 -0.04 2.15 1.21 1in1A1 GLN 881 HB3 -0.48 -0.05 0.02 -0.04 2.02 1.47 1in1A1 GLN 881 HG2 -0.09 0.04 -0.00 -0.04 2.40 2.31 1in1A1 GLN 881 HG3 -0.20 0.03 0.11 -0.04 2.39 2.29 1in1A1 GLN 881 HE21 0.08 -0.01 0.00 -0.04 6.97 7.00 1in1A1 GLN 881 HE22 0.16 0.00 -0.01 -0.04 7.69 7.80 1in1A1 GLU 882 H -0.36 0.16 0.12 -0.55 8.60 7.97 1in1A1 GLU 882 HA -1.36 0.14 0.25 -0.75 4.29 2.57 1in1A1 GLU 882 HB2 -0.37 0.06 0.14 -0.04 2.09 1.88 1in1A1 GLU 882 HB3 -0.09 -0.14 0.13 -0.04 1.99 1.85 1in1A1 GLU 882 HG2 -0.26 0.01 -0.21 -0.04 2.34 1.84 1in1A1 GLU 882 HG3 -0.24 0.06 -0.01 -0.04 2.34 2.11 1in1A1 PHE 883 H 0.03 0.06 -0.17 -0.55 8.34 7.71 1in1A1 PHE 883 HA -0.12 0.06 0.38 -0.75 4.62 4.18 1in1A1 PHE 883 HB2 -0.07 0.02 0.17 -0.04 3.15 3.23 1in1A1 PHE 883 HB3 -0.08 -0.04 0.10 -0.04 3.06 2.99 1in1A1 PHE 883 HD2 -0.06 -0.02 -0.02 -0.04 7.28 7.13 1in1A1 PHE 883 HE2 -0.03 -0.00 -0.04 -0.04 7.38 7.26 1in1A1 PHE 883 HZ -0.02 0.01 -0.04 -0.04 7.32 7.23 1in1A1 ASP 884 H -0.48 0.93 -1.27 -0.55 8.40 7.04 1in1A1 ASP 884 HA -0.21 -0.01 0.76 -0.75 4.63 4.42 1in1A1 ASP 884 HB2 -0.57 -0.16 0.18 -0.04 2.71 2.12 1in1A1 ASP 884 HB3 -0.28 -0.04 0.07 -0.04 2.70 2.40 1in1A1 MET 885 H -0.13 -0.03 0.10 -0.55 8.47 7.87 1in1A1 MET 885 HA -0.11 0.11 0.69 -0.75 4.52 4.45 1in1A1 MET 885 HB2 -0.08 0.01 -0.22 -0.04 2.15 1.82 1in1A1 MET 885 HB3 -0.15 0.08 -0.17 -0.04 2.03 1.75 1in1A1 MET 885 HG2 -0.20 -0.01 -0.26 -0.04 2.63 2.12 1in1A1 MET 885 HG3 -0.10 0.27 -0.20 -0.04 2.56 2.48 1in1A1 MET 885 HE3 -0.64 -0.04 -0.16 -0.04 2.10 1.22 1in1A1 THR 886 H -0.07 0.08 0.17 -0.55 8.28 7.91 1in1A1 THR 886 HA -0.04 0.07 0.41 -0.75 4.39 4.08 1in1A1 THR 886 HB -0.02 0.04 0.09 -0.04 4.32 4.39 1in1A1 THR 886 HG23 -0.04 -0.00 0.14 -0.04 1.22 1.28 1in1A1 SER 887 H -0.04 -0.19 -0.58 -0.55 8.46 7.09 1in1A1 SER 887 HA -0.02 0.13 0.81 -0.75 4.49 4.65 1in1A1 SER 887 HB2 -0.03 -0.13 0.01 -0.04 3.95 3.76 1in1A1 SER 887 HB3 -0.02 0.01 -0.02 -0.04 3.93 3.86 1in1A1 ALA 888 H -0.05 0.86 0.28 -0.55 8.40 8.94 1in1A1 ALA 888 HA -0.03 -0.10 0.28 -0.75 4.34 3.73 1in1A1 ALA 888 HB3 -0.05 -0.02 0.13 -0.04 1.41 1.42 1in1A1 THR 889 H 0.02 0.16 0.25 -0.55 8.28 8.16 1in1A1 THR 889 HA 0.07 0.20 0.91 -0.75 4.39 4.81 1in1A1 THR 889 HB 0.05 -0.10 0.04 -0.04 4.32 4.27 1in1A1 THR 889 HG23 0.15 0.28 0.18 -0.04 1.22 1.79 1in1A1 HIS 890 HA -0.13 -0.06 1.09 -0.75 4.63 4.78 1in1A1 HIS 890 HB2 -0.09 -0.21 -3.73 -0.04 3.26 -0.81 1in1A1 HIS 890 HB3 -0.28 -0.10 -0.02 -0.04 3.20 2.76 1in1A1 HIS 890 HD2 -0.89 -0.08 -0.15 -0.04 6.97 5.80 1in1A1 HIS 890 HE1 0.06 0.10 -0.09 -0.04 7.75 7.77 1in1A1 VAL 891 H -0.18 0.77 0.50 -0.55 8.24 8.78 1in1A1 VAL 891 HA 0.03 -0.18 1.00 -0.75 4.13 4.23 1in1A1 VAL 891 HB 0.28 0.11 -0.09 -0.04 2.12 2.37 1in1A1 VAL 891 HG13 0.09 0.06 -0.31 -0.04 0.97 0.77 1in1A1 VAL 891 HG23 -0.06 -0.09 -0.19 -0.04 0.95 0.57 1in1A1 LEU 892 H -0.51 0.97 0.27 -0.55 8.37 8.56 1in1A1 LEU 892 HA -0.23 0.05 0.55 -0.75 4.35 3.97 1in1A1 LEU 892 HB2 -0.37 0.06 0.01 -0.04 1.64 1.30 1in1A1 LEU 892 HB3 -0.36 -0.06 0.19 -0.04 1.64 1.37 1in1A1 LEU 892 HG -0.13 0.00 -0.20 -0.04 1.64 1.27 1in1A1 LEU 892 HD13 -0.15 -0.02 -0.16 -0.04 0.93 0.56 1in1A1 LEU 892 HD23 -0.08 -0.03 -0.06 -0.04 0.89 0.67 1in1A1 GLY 893 H -0.14 0.83 0.32 -0.55 8.43 8.90 1in1A1 GLY 893 HA2 -0.07 -0.06 0.42 -0.51 4.01 3.79 1in1A1 GLY 893 HA3 -0.08 -0.07 0.37 -0.51 4.01 3.71 1in1A1 SER 894 H -0.04 0.06 0.06 -0.55 8.46 7.99 1in1A1 SER 894 HA -0.01 -0.05 0.33 -0.75 4.49 4.01 1in1A1 SER 894 HB2 0.08 0.48 0.42 -0.04 3.95 4.89 1in1A1 SER 894 HB3 0.04 -0.21 0.10 -0.04 3.93 3.82 1in1A1 ARG 895 H 0.01 -0.16 0.10 -0.55 8.46 7.85 1in1A1 ARG 895 HA 0.02 0.28 0.47 -0.75 4.34 4.36 1in1A1 ARG 895 HB2 -0.03 0.15 -0.22 -0.04 1.90 1.76 1in1A1 ARG 895 HB3 -0.05 0.06 -0.35 -0.04 1.80 1.42 1in1A1 ARG 895 HG2 -0.02 -0.10 -0.09 -0.04 1.67 1.42 1in1A1 ARG 895 HG3 -0.02 -0.06 -0.10 -0.04 1.67 1.45 1in1A1 ARG 895 HD2 -0.04 0.17 -0.07 -0.04 3.22 3.24 1in1A1 ARG 895 HD3 -0.03 -0.01 -0.06 -0.04 3.22 3.07 1in1A1 ASP 896 H -0.00 -0.08 0.07 -0.55 8.40 7.83 1in1A1 ASP 896 HA -0.01 0.08 0.27 -0.75 4.63 4.22 1in1A1 ASP 896 HB2 -0.00 0.04 0.10 -0.04 2.71 2.80 1in1A1 ASP 896 HB3 0.00 -0.07 0.07 -0.04 2.70 2.66 1in1A1 LYS 897 H -0.02 0.00 -0.23 -0.55 8.42 7.61 1in1A1 LYS 897 HA -0.05 -0.05 0.28 -0.75 4.32 3.74 1in1A1 LYS 897 HB2 -0.22 0.18 -0.12 -0.04 1.87 1.67 1in1A1 LYS 897 HB3 -0.15 -0.10 -0.12 -0.04 1.79 1.38 1in1A1 LYS 897 HG2 -0.21 -0.05 -0.10 -0.04 1.46 1.06 1in1A1 LYS 897 HG3 -0.03 -0.18 -0.10 -0.04 1.46 1.11 1in1A1 LYS 897 HD2 -0.03 0.20 -0.35 -0.04 1.69 1.47 1in1A1 LYS 897 HD3 -0.05 0.07 -0.20 -0.04 1.68 1.45 1in1A1 LYS 897 HE2 0.19 0.01 -0.31 -0.04 2.99 2.84 1in1A1 LYS 897 HE3 0.06 -0.54 -0.70 -0.04 2.99 1.76 1in1A1 ASN 898 H -0.04 1.52 -0.59 -0.55 8.53 8.88 1in1A1 ASN 898 HA -0.04 0.05 0.55 -0.75 4.76 4.57 1in1A1 ASN 898 HB2 -0.08 -0.05 -0.44 -0.04 2.88 2.26 1in1A1 ASN 898 HB3 -0.04 -0.04 -0.13 -0.04 2.79 2.55 1in1A1 ASN 898 HD21 -0.04 -0.01 -0.54 -0.04 7.03 6.41 1in1A1 ASN 898 HD22 -0.04 0.37 -1.18 -0.04 7.74 6.85 1in1A1 PRO 899 HA -0.03 -0.01 0.26 -0.51 4.44 4.15 1in1A1 PRO 899 HB2 -0.02 0.04 -0.02 -0.04 2.28 2.23 1in1A1 PRO 899 HB3 -0.02 -0.06 -0.01 -0.04 2.02 1.89 1in1A1 PRO 899 HG2 -0.02 0.06 -0.05 -0.04 2.03 1.98 1in1A1 PRO 899 HG3 -0.02 0.00 0.01 -0.04 2.03 1.98 1in1A1 PRO 899 HD2 -0.03 0.08 0.14 -0.04 3.68 3.84 1in1A1 PRO 899 HD3 -0.03 0.43 0.06 -0.04 3.65 4.07 1in1A1 ALA 900 H -0.03 0.05 -0.50 -0.55 8.40 7.37 1in1A1 ALA 900 HA -0.03 0.10 0.56 -0.75 4.34 4.22 1in1A1 ALA 900 HB3 -0.02 0.00 -0.00 -0.04 1.41 1.36 1in1A1 ALA 901 H -0.04 0.10 -0.72 -0.55 8.40 7.19 1in1A1 ALA 901 HA -0.03 0.59 0.30 -0.75 4.34 4.44 1in1A1 ALA 901 HB3 -0.03 -0.08 -0.41 -0.04 1.41 0.85 1in1A1 GLN 902 H -0.19 -0.13 0.24 -0.55 8.47 7.85 1in1A1 GLN 902 HA -0.29 0.22 0.91 -0.75 4.36 4.44 1in1A1 GLN 902 HB2 -1.19 -0.09 0.18 -0.04 2.15 1.00 1in1A1 GLN 902 HB3 -0.77 -0.11 -0.03 -0.04 2.02 1.07 1in1A1 GLN 902 HG2 -0.64 0.28 -0.27 -0.04 2.40 1.74 1in1A1 GLN 902 HG3 -1.11 -0.04 -0.06 -0.04 2.39 1.14 1in1A1 GLN 902 HE21 -0.13 -0.07 0.01 -0.04 6.97 6.74 1in1A1 GLN 902 HE22 -0.16 0.08 -0.05 -0.04 7.69 7.52 1in1A1 GLN 903 H -0.20 0.20 0.00 -0.55 8.47 7.92 1in1A1 GLN 903 HA -0.14 0.51 0.64 -0.75 4.36 4.62 1in1A1 GLN 903 HB2 -0.10 0.02 0.10 -0.04 2.15 2.13 1in1A1 GLN 903 HB3 -0.08 -0.10 0.15 -0.04 2.02 1.95 1in1A1 GLN 903 HG2 -0.05 -0.27 -0.35 -0.04 2.40 1.69 1in1A1 GLN 903 HG3 -0.07 0.25 -0.50 -0.04 2.39 2.02 1in1A1 GLN 903 HE21 -0.10 0.03 -0.21 -0.04 6.97 6.66 1in1A1 GLN 903 HE22 -0.06 0.07 -0.07 -0.04 7.69 7.58 1in1A1 VAL 904 H -0.34 0.59 -0.26 -0.55 8.24 7.68 1in1A1 VAL 904 HA -0.27 -0.19 0.57 -0.75 4.13 3.49 1in1A1 VAL 904 HB -1.16 -0.08 0.09 -0.04 2.12 0.93 1in1A1 VAL 904 HG13 -0.88 0.03 -0.15 -0.04 0.97 -0.07 1in1A1 VAL 904 HG23 -0.12 0.04 -0.18 -0.04 0.95 0.65 1in1A1 SER 905 H 0.11 -0.02 0.23 -0.55 8.46 8.24 1in1A1 SER 905 HA -0.01 0.29 0.92 -0.75 4.49 4.93 1in1A1 SER 905 HB2 0.05 0.13 0.22 -0.04 3.95 4.30 1in1A1 SER 905 HB3 0.05 0.10 0.03 -0.04 3.93 4.06 1in1A1 PRO 906 HA -0.11 0.18 0.51 -0.51 4.44 4.50 1in1A1 PRO 906 HB2 0.42 0.01 0.04 -0.04 2.28 2.71 1in1A1 PRO 906 HB3 0.14 0.14 0.14 -0.04 2.02 2.40 1in1A1 PRO 906 HG2 0.20 -0.00 0.11 -0.04 2.03 2.30 1in1A1 PRO 906 HG3 0.14 0.12 0.12 -0.04 2.03 2.37 1in1A1 PRO 906 HD2 0.09 0.12 0.30 -0.04 3.68 4.14 1in1A1 PRO 906 HD3 0.05 0.25 0.24 -0.04 3.65 4.15 1in1A1 GLU 907 H 0.18 0.15 -0.08 -0.55 8.60 8.31 1in1A1 GLU 907 HA 0.53 0.10 0.50 -0.75 4.29 4.67 1in1A1 GLU 907 HB2 0.20 -0.01 0.12 -0.04 2.09 2.36 1in1A1 GLU 907 HB3 0.20 0.09 -0.06 -0.04 1.99 2.19 1in1A1 GLU 907 HG2 0.17 0.08 0.02 -0.04 2.34 2.57 1in1A1 GLU 907 HG3 0.32 -0.02 0.08 -0.04 2.34 2.67 1in1A1 TRP 908 H 0.30 0.00 -0.39 -0.55 7.97 7.33 1in1A1 TRP 908 HA 0.09 0.17 0.36 -0.75 4.62 4.48 1in1A1 TRP 908 HB2 0.07 -0.20 0.15 -0.04 3.23 3.21 1in1A1 TRP 908 HB3 0.07 0.20 0.14 -0.04 3.23 3.60 1in1A1 TRP 908 HD1 0.08 0.30 -0.59 -0.04 7.22 6.96 1in1A1 TRP 908 HE1 0.12 0.59 -0.39 -0.04 10.20 10.48 1in1A1 TRP 908 HE3 0.24 -0.00 -0.16 -0.04 7.59 7.63 1in1A1 TRP 908 HZ2 0.29 0.13 -0.11 -0.04 7.44 7.71 1in1A1 TRP 908 HZ3 0.01 0.04 -0.06 -0.04 7.13 7.08 1in1A1 TRP 908 HH2 0.29 0.05 -0.07 -0.04 7.19 7.42 1in1A1 ILE 909 H 0.23 0.22 -0.18 -0.55 8.25 7.96 1in1A1 ILE 909 HA 0.85 0.07 0.35 -0.75 4.18 4.71 1in1A1 ILE 909 HB -0.49 0.03 0.17 -0.04 1.89 1.55 1in1A1 ILE 909 HG12 -0.02 0.06 0.06 -0.04 1.49 1.55 1in1A1 ILE 909 HG13 -0.10 -0.02 0.05 -0.04 1.21 1.10 1in1A1 ILE 909 HG23 -0.29 0.01 -0.14 -0.04 0.93 0.46 1in1A1 ILE 909 HD13 -0.07 0.04 0.01 -0.04 0.88 0.81 1in1A1 TRP 910 H -0.50 0.23 -0.25 -0.55 7.97 6.91 1in1A1 TRP 910 HA 0.06 0.06 0.34 -0.75 4.62 4.33 1in1A1 TRP 910 HB2 0.06 0.04 0.10 -0.04 3.23 3.38 1in1A1 TRP 910 HB3 0.04 -0.01 -0.04 -0.04 3.23 3.18 1in1A1 TRP 910 HD1 0.10 -0.11 0.03 -0.04 7.22 7.19 1in1A1 TRP 910 HE1 0.10 -0.12 -0.08 -0.04 10.20 10.06 1in1A1 TRP 910 HE3 0.15 0.11 -0.09 -0.04 7.59 7.71 1in1A1 TRP 910 HZ2 0.09 0.03 0.02 -0.04 7.44 7.54 1in1A1 TRP 910 HZ3 0.04 0.05 -0.01 -0.04 7.13 7.17 1in1A1 TRP 910 HH2 0.06 0.02 0.02 -0.04 7.19 7.25 1in1A1 ALA 911 H 0.20 0.52 -0.05 -0.55 8.40 8.53 1in1A1 ALA 911 HA 0.04 -0.00 0.31 -0.75 4.34 3.94 1in1A1 ALA 911 HB3 0.04 -0.03 0.09 -0.04 1.41 1.47 1in1A1 CYS 912 H -0.32 0.57 -0.54 -0.55 8.50 7.66 1in1A1 CYS 912 HA -0.43 0.08 0.39 -0.75 4.58 3.86 1in1A1 CYS 912 HB2 -1.10 0.13 0.17 -0.04 2.97 2.12 1in1A1 CYS 912 HB3 -1.09 -0.16 -0.21 -0.04 2.97 1.47 1in1A1 ILE 913 HA -0.49 -0.06 0.30 -0.75 4.18 3.18 1in1A1 ILE 913 HB -0.37 -0.10 0.18 -0.04 1.89 1.56 1in1A1 ILE 913 HG12 -0.06 -0.10 -0.31 -0.04 1.49 0.98 1in1A1 ILE 913 HG13 -0.46 0.28 0.12 -0.04 1.21 1.11 1in1A1 ILE 913 HG23 0.14 -0.06 0.00 -0.04 0.93 0.98 1in1A1 ILE 913 HD13 -0.04 -0.08 0.03 -0.04 0.88 0.75 1in1A1 ARG 914 H -0.10 0.68 -0.61 -0.55 8.46 7.88 1in1A1 ARG 914 HA -0.05 -0.01 0.45 -0.75 4.34 3.97 1in1A1 ARG 914 HB2 0.06 -0.09 -0.02 -0.04 1.90 1.81 1in1A1 ARG 914 HB3 -0.01 0.04 -0.02 -0.04 1.80 1.77 1in1A1 ARG 914 HG2 -0.02 -0.00 0.07 -0.04 1.67 1.68 1in1A1 ARG 914 HG3 0.01 -0.10 -0.05 -0.04 1.67 1.49 1in1A1 ARG 914 HD2 0.00 -0.06 -0.10 -0.04 3.22 3.02 1in1A1 ARG 914 HD3 -0.03 0.10 -0.38 -0.04 3.22 2.87 1in1A1 LYS 915 H -0.16 0.50 -0.22 -0.55 8.42 7.99 1in1A1 LYS 915 HA -0.07 0.01 0.63 -0.75 4.32 4.13 1in1A1 LYS 915 HB2 -0.16 0.14 0.27 -0.04 1.87 2.09 1in1A1 LYS 915 HB3 -0.08 -0.10 0.19 -0.04 1.79 1.75 1in1A1 LYS 915 HG2 -0.06 -0.02 0.07 -0.04 1.46 1.41 1in1A1 LYS 915 HG3 -0.06 -0.15 0.08 -0.04 1.46 1.29 1in1A1 LYS 915 HD2 -0.03 -0.05 0.05 -0.04 1.69 1.61 1in1A1 LYS 915 HD3 -0.04 0.02 0.04 -0.04 1.68 1.66 1in1A1 LYS 915 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1in1A1 LYS 915 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1in1A1 ARG 916 H -0.18 0.28 -0.73 -0.55 8.46 7.28 1in1A1 ARG 916 HA -0.21 -0.07 0.01 -0.75 4.34 3.32 1in1A1 ARG 916 HB2 -0.10 0.01 -0.51 -0.04 1.90 1.26 1in1A1 ARG 916 HB3 -0.10 -0.02 0.11 -0.04 1.80 1.76 1in1A1 ARG 916 HG2 -0.15 0.07 0.02 -0.04 1.67 1.56 1in1A1 ARG 916 HG3 -0.10 -0.04 -0.01 -0.04 1.67 1.48 1in1A1 ARG 916 HD2 -0.11 0.13 0.16 -0.04 3.22 3.36 1in1A1 ARG 916 HD3 -0.14 -0.38 0.13 -0.04 3.22 2.79 1in1A1 ARG 917 H -0.19 0.13 -1.00 -0.55 8.46 6.84 1in1A1 ARG 917 HA -0.12 0.15 0.64 -0.75 4.34 4.25 1in1A1 ARG 917 HB2 -0.05 -0.06 0.06 -0.04 1.90 1.81 1in1A1 ARG 917 HB3 -0.07 0.08 -0.29 -0.04 1.80 1.47 1in1A1 ARG 917 HG2 -0.04 -0.09 -0.04 -0.04 1.67 1.46 1in1A1 ARG 917 HG3 -0.09 -0.04 0.01 -0.04 1.67 1.52 1in1A1 ARG 917 HD2 -0.04 -0.10 -0.60 -0.04 3.22 2.45 1in1A1 ARG 917 HD3 -0.02 0.06 -0.43 -0.04 3.22 2.78 1in1A1 LEU 918 H -0.10 0.27 0.06 -0.55 8.37 8.05 1in1A1 LEU 918 HA -0.38 -0.15 0.19 -0.75 4.35 3.25 1in1A1 LEU 918 HB2 0.14 0.02 0.06 -0.04 1.64 1.82 1in1A1 LEU 918 HB3 0.48 0.04 -0.08 -0.04 1.64 2.04 1in1A1 LEU 918 HG 0.41 -0.01 -0.14 -0.04 1.64 1.85 1in1A1 LEU 918 HD13 -0.38 -0.08 -0.45 -0.04 0.93 -0.01 1in1A1 LEU 918 HD23 -0.01 0.06 -0.02 -0.04 0.89 0.88 1in1A1 VAL 919 H -0.37 -0.04 0.04 -0.55 8.24 7.32 1in1A1 VAL 919 HA 0.06 0.23 0.72 -0.75 4.13 4.39 1in1A1 VAL 919 HB 0.02 -0.03 0.10 -0.04 2.12 2.17 1in1A1 VAL 919 HG13 -0.21 0.00 -0.21 -0.04 0.97 0.51 1in1A1 VAL 919 HG23 0.10 -0.05 -0.24 -0.04 0.95 0.72 1in1A1 ALA 920 H 0.16 0.10 0.06 -0.55 8.40 8.18 1in1A1 ALA 920 HA 0.20 0.18 0.47 -0.75 4.34 4.45 1in1A1 ALA 920 HB3 0.12 0.00 0.05 -0.04 1.41 1.54 1in1A1 PRO 921 HA -0.44 -0.12 0.40 -0.51 4.44 3.77 1in1A1 PRO 921 HB2 -0.50 -0.05 -0.19 -0.04 2.28 1.50 1in1A1 PRO 921 HB3 -0.86 0.05 0.00 -0.04 2.02 1.18 1in1A1 PRO 921 HG2 -0.12 0.01 0.10 -0.04 2.03 1.98 1in1A1 PRO 921 HG3 -0.15 0.11 0.04 -0.04 2.03 1.99 1in1A1 PRO 921 HD2 0.10 0.04 0.22 -0.04 3.68 4.01 1in1A1 PRO 921 HD3 0.30 0.48 0.29 -0.04 3.65 4.68 1in1A1 CYS 922 H -0.03 -0.13 0.14 -0.55 8.50 7.93 1in1A1 CYS 922 HA -0.05 0.23 0.32 -0.75 4.58 4.33 1in1A1 CYS 922 HB2 0.05 0.15 -0.52 -0.04 2.97 2.60 1in1A1 CYS 922 HB3 0.07 -0.07 -0.03 -0.04 2.97 2.90