============================================================================= 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 -2.597 2.062 -1.178 -99.200 -91.000 TYR 23 0.840 9.312 -3.438 2.035 -99.200 -91.000 PHE 31 1.000 2.869 -9.055 1.197 -99.200 -91.000 TYR 37 0.840 -7.260 -2.675 -2.179 -99.200 -91.000 PHE 38 1.000 0.617 0.453 -2.948 -99.200 -91.000 PHE 41 1.000 -5.614 -0.327 -4.191 -99.200 -91.000 PHE 49 1.000 15.414 -9.007 -2.722 -99.200 -91.000 HIS 56 0.900 4.720 6.227 -1.757 -99.200 -91.000 TRP 74 1.040 -0.522 6.567 2.837 -99.200 -91.000 TRP6 74 1.020 -0.152 5.357 0.803 -99.200 -91.000 TRP 76 1.040 -6.433 -0.366 6.059 -99.200 -91.000 TRP6 76 1.020 -6.798 -2.163 4.519 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1in1A2 GLY 835 H -0.07 0.11 0.01 -0.55 8.43 7.94 1in1A2 GLY 835 HA2 -0.11 -0.09 0.20 -0.51 4.01 3.51 1in1A2 GLY 835 HA3 -0.11 -0.05 0.10 -0.51 4.01 3.44 1in1A2 SER 836 H -0.28 0.08 0.09 -0.55 8.46 7.80 1in1A2 SER 836 HA -0.22 0.29 0.74 -0.75 4.49 4.54 1in1A2 SER 836 HB2 -0.44 -0.05 0.15 -0.04 3.95 3.58 1in1A2 SER 836 HB3 -0.60 0.06 -0.01 -0.04 3.93 3.33 1in1A2 ALA 837 H -0.97 0.11 0.11 -0.55 8.40 7.10 1in1A2 ALA 837 HA -1.17 0.13 0.35 -0.75 4.34 2.90 1in1A2 ALA 837 HB3 -0.69 0.03 0.10 -0.04 1.41 0.80 1in1A2 ASP 838 H -0.26 0.05 -0.24 -0.55 8.40 7.41 1in1A2 ASP 838 HA -0.11 0.08 0.24 -0.75 4.63 4.09 1in1A2 ASP 838 HB2 -0.11 0.07 -0.14 -0.04 2.71 2.48 1in1A2 ASP 838 HB3 -0.07 0.08 -0.04 -0.04 2.70 2.63 1in1A2 GLU 839 H -0.19 0.08 -0.73 -0.55 8.60 7.22 1in1A2 GLU 839 HA -0.08 0.06 0.48 -0.75 4.29 4.00 1in1A2 GLU 839 HB2 -0.14 0.09 0.21 -0.04 2.09 2.20 1in1A2 GLU 839 HB3 -0.09 -0.03 -0.00 -0.04 1.99 1.82 1in1A2 GLU 839 HG2 -0.07 -0.03 0.00 -0.04 2.34 2.20 1in1A2 GLU 839 HG3 -0.08 0.06 0.06 -0.04 2.34 2.34 1in1A2 THR 840 H -0.21 0.46 -0.04 -0.55 8.28 7.94 1in1A2 THR 840 HA -0.04 0.10 0.54 -0.75 4.39 4.23 1in1A2 THR 840 HB -0.06 -0.03 0.08 -0.04 4.32 4.26 1in1A2 THR 840 HG23 0.17 -0.00 -0.08 -0.04 1.22 1.26 1in1A2 LEU 841 H -0.12 0.93 0.07 -0.55 8.37 8.71 1in1A2 LEU 841 HA -0.07 0.06 0.07 -0.75 4.35 3.64 1in1A2 LEU 841 HB2 -0.08 -0.00 -0.12 -0.04 1.64 1.40 1in1A2 LEU 841 HB3 -0.05 0.04 -0.08 -0.04 1.64 1.51 1in1A2 LEU 841 HG -0.04 -0.13 -0.08 -0.04 1.64 1.34 1in1A2 LEU 841 HD13 -0.13 0.10 0.03 -0.04 0.93 0.88 1in1A2 LEU 841 HD23 -0.19 0.01 -0.23 -0.04 0.89 0.44 1in1A2 CYS 842 H -0.06 0.12 -1.39 -0.55 8.50 6.63 1in1A2 CYS 842 HA -0.03 0.00 0.24 -0.75 4.58 4.03 1in1A2 CYS 842 HB2 -0.05 0.11 0.05 -0.04 2.97 3.04 1in1A2 CYS 842 HB3 -0.04 0.02 -0.06 -0.04 2.97 2.85 1in1A2 GLN 843 H -0.02 0.12 -1.35 -0.55 8.47 6.67 1in1A2 GLN 843 HA -0.01 0.19 0.86 -0.75 4.36 4.64 1in1A2 GLN 843 HB2 -0.00 -0.12 0.22 -0.04 2.15 2.21 1in1A2 GLN 843 HB3 -0.01 -0.00 0.11 -0.04 2.02 2.08 1in1A2 GLN 843 HG2 -0.02 -0.11 -0.50 -0.04 2.40 1.73 1in1A2 GLN 843 HG3 -0.02 0.08 0.00 -0.04 2.39 2.41 1in1A2 GLN 843 HE21 -0.03 0.05 -0.04 -0.04 6.97 6.92 1in1A2 GLN 843 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.57 1in1A2 THR 844 H -0.01 0.27 -0.20 -0.55 8.28 7.79 1in1A2 THR 844 HA 0.01 0.01 0.38 -0.75 4.39 4.03 1in1A2 THR 844 HB 0.01 -0.01 -0.47 -0.04 4.32 3.81 1in1A2 THR 844 HG23 0.04 0.00 -0.02 -0.04 1.22 1.21 1in1A2 LYS 845 H 0.04 0.36 0.43 -0.55 8.42 8.69 1in1A2 LYS 845 HA -0.03 0.05 0.52 -0.75 4.32 4.10 1in1A2 LYS 845 HB2 0.08 -0.06 -0.29 -0.04 1.87 1.56 1in1A2 LYS 845 HB3 0.20 0.06 -0.09 -0.04 1.79 1.91 1in1A2 LYS 845 HG2 0.10 -0.05 0.00 -0.04 1.46 1.47 1in1A2 LYS 845 HG3 0.00 -0.07 0.15 -0.04 1.46 1.50 1in1A2 LYS 845 HD2 0.03 0.08 -0.19 -0.04 1.69 1.57 1in1A2 LYS 845 HD3 0.04 -0.11 -0.00 -0.04 1.68 1.57 1in1A2 LYS 845 HE2 -0.01 -0.18 0.09 -0.04 2.99 2.85 1in1A2 LYS 845 HE3 -0.01 0.39 0.29 -0.04 2.99 3.61 1in1A2 VAL 846 H 0.05 0.36 0.21 -0.55 8.24 8.31 1in1A2 VAL 846 HA 0.07 -0.02 0.42 -0.75 4.13 3.84 1in1A2 VAL 846 HB 0.19 -0.07 -0.08 -0.04 2.12 2.12 1in1A2 VAL 846 HG13 0.01 -0.04 0.07 -0.04 0.97 0.97 1in1A2 VAL 846 HG23 -0.09 0.03 -1.09 -0.04 0.95 -0.24 1in1A2 LEU 847 H -0.04 0.11 -0.03 -0.55 8.37 7.87 1in1A2 LEU 847 HA -1.36 0.13 0.69 -0.75 4.35 3.05 1in1A2 LEU 847 HB2 -0.01 -0.03 0.10 -0.04 1.64 1.66 1in1A2 LEU 847 HB3 0.13 0.11 0.05 -0.04 1.64 1.89 1in1A2 LEU 847 HG 0.26 -0.04 -0.24 -0.04 1.64 1.59 1in1A2 LEU 847 HD13 1.06 0.15 0.02 -0.04 0.93 2.12 1in1A2 LEU 847 HD23 0.24 0.13 -1.19 -0.04 0.89 0.04 1in1A2 LEU 848 H -0.83 0.07 0.05 -0.55 8.37 7.11 1in1A2 LEU 848 HA -0.29 0.18 0.66 -0.75 4.35 4.15 1in1A2 LEU 848 HB2 -0.38 -0.01 0.14 -0.04 1.64 1.35 1in1A2 LEU 848 HB3 -0.32 0.03 0.10 -0.04 1.64 1.41 1in1A2 LEU 848 HG -0.18 -0.05 -0.00 -0.04 1.64 1.36 1in1A2 LEU 848 HD13 -0.13 0.06 0.02 -0.04 0.93 0.83 1in1A2 LEU 848 HD23 -0.14 0.01 0.08 -0.04 0.89 0.80 1in1A2 ASP 849 H -0.23 0.18 0.13 -0.55 8.40 7.93 1in1A2 ASP 849 HA -0.19 0.18 0.43 -0.75 4.63 4.29 1in1A2 ASP 849 HB2 -0.10 0.00 0.20 -0.04 2.71 2.77 1in1A2 ASP 849 HB3 -0.12 -0.00 0.17 -0.04 2.70 2.70 1in1A2 ILE 850 H -0.56 0.54 -0.80 -0.55 8.25 6.89 1in1A2 ILE 850 HA -0.41 0.12 -0.07 -0.75 4.18 3.07 1in1A2 ILE 850 HB -1.45 -0.22 0.11 -0.04 1.89 0.30 1in1A2 ILE 850 HG12 -0.94 0.46 -0.07 -0.04 1.49 0.89 1in1A2 ILE 850 HG13 -1.03 0.02 0.10 -0.04 1.21 0.27 1in1A2 ILE 850 HG23 -0.61 -0.24 -0.19 -0.04 0.93 -0.15 1in1A2 ILE 850 HD13 -0.45 -0.03 0.24 -0.04 0.88 0.59 1in1A2 PHE 851 H -1.13 0.14 -0.01 -0.55 8.34 6.79 1in1A2 PHE 851 HA -0.14 0.08 0.25 -0.75 4.62 4.05 1in1A2 PHE 851 HB2 -1.11 0.04 0.04 -0.04 3.15 2.07 1in1A2 PHE 851 HB3 -0.57 0.08 0.16 -0.04 3.06 2.69 1in1A2 PHE 851 HD2 -1.60 0.06 -0.01 -0.04 7.28 5.69 1in1A2 PHE 851 HE2 -0.59 0.01 -0.04 -0.04 7.38 6.72 1in1A2 PHE 851 HZ -0.14 -0.16 0.07 -0.04 7.32 7.06 1in1A2 THR 852 H -0.13 0.58 -1.99 -0.55 8.28 6.18 1in1A2 THR 852 HA -0.01 -0.01 0.03 -0.75 4.39 3.64 1in1A2 THR 852 HB -0.08 0.43 -0.02 -0.04 4.32 4.60 1in1A2 THR 852 HG23 0.01 -0.02 -0.00 -0.04 1.22 1.16 1in1A2 GLY 853 H 0.06 0.17 -0.11 -0.55 8.43 8.01 1in1A2 GLY 853 HA2 0.09 0.07 0.31 -0.51 4.01 3.97 1in1A2 GLY 853 HA3 0.08 0.05 0.42 -0.51 4.01 4.06 1in1A2 VAL 854 H 0.13 1.10 -0.64 -0.55 8.24 8.28 1in1A2 VAL 854 HA 0.13 0.06 0.42 -0.75 4.13 3.99 1in1A2 VAL 854 HB 0.30 -0.07 0.25 -0.04 2.12 2.56 1in1A2 VAL 854 HG13 0.14 -0.05 -0.19 -0.04 0.97 0.83 1in1A2 VAL 854 HG23 0.36 0.03 -0.18 -0.04 0.95 1.12 1in1A2 ARG 855 H 0.42 0.28 0.14 -0.55 8.46 8.74 1in1A2 ARG 855 HA 0.16 0.21 0.89 -0.75 4.34 4.85 1in1A2 ARG 855 HB2 0.06 -0.06 0.03 -0.04 1.90 1.89 1in1A2 ARG 855 HB3 0.14 0.11 0.06 -0.04 1.80 2.07 1in1A2 ARG 855 HG2 0.18 -0.01 0.32 -0.04 1.67 2.13 1in1A2 ARG 855 HG3 0.04 -0.68 0.56 -0.04 1.67 1.55 1in1A2 ARG 855 HD2 0.02 0.12 -0.10 -0.04 3.22 3.22 1in1A2 ARG 855 HD3 0.02 -0.05 -0.25 -0.04 3.22 2.91 1in1A2 LEU 856 H -0.32 0.29 0.06 -0.55 8.37 7.86 1in1A2 LEU 856 HA -0.01 -0.46 0.22 -0.75 4.35 3.35 1in1A2 LEU 856 HB2 -0.27 -0.02 -0.20 -0.04 1.64 1.11 1in1A2 LEU 856 HB3 -0.22 0.01 -0.11 -0.04 1.64 1.28 1in1A2 LEU 856 HG -1.57 0.04 -0.06 -0.04 1.64 0.01 1in1A2 LEU 856 HD13 -0.42 -0.05 -1.14 -0.04 0.93 -0.72 1in1A2 LEU 856 HD23 -0.26 -0.02 -0.20 -0.04 0.89 0.37 1in1A2 TYR 857 H -0.04 0.19 0.02 -0.55 8.29 7.92 1in1A2 TYR 857 HA -0.19 0.01 0.70 -0.75 4.56 4.31 1in1A2 TYR 857 HB2 -0.13 0.17 0.13 -0.04 3.06 3.19 1in1A2 TYR 857 HB3 -0.12 -0.00 0.42 -0.04 2.98 3.23 1in1A2 TYR 857 HD2 -0.09 0.13 -0.14 -0.04 7.15 7.01 1in1A2 TYR 857 HE2 -0.06 -0.01 -0.07 -0.04 6.85 6.66 1in1A2 LEU 858 H -0.17 0.23 0.22 -0.55 8.37 8.10 1in1A2 LEU 858 HA -0.29 0.07 0.57 -0.75 4.35 3.95 1in1A2 LEU 858 HB2 -0.35 0.05 0.01 -0.04 1.64 1.31 1in1A2 LEU 858 HB3 -0.08 -0.04 0.11 -0.04 1.64 1.59 1in1A2 LEU 858 HG 0.11 -0.03 -0.22 -0.04 1.64 1.47 1in1A2 LEU 858 HD13 0.08 0.04 -0.04 -0.04 0.93 0.97 1in1A2 LEU 858 HD23 -0.20 -0.01 -0.25 -0.04 0.89 0.40 1in1A2 PRO 859 HA -0.00 0.09 0.50 -0.51 4.44 4.52 1in1A2 PRO 859 HB2 -0.16 -0.19 0.07 -0.04 2.28 1.96 1in1A2 PRO 859 HB3 -0.32 0.17 0.17 -0.04 2.02 2.00 1in1A2 PRO 859 HG2 -0.16 -0.16 0.11 -0.04 2.03 1.78 1in1A2 PRO 859 HG3 -0.27 0.21 0.08 -0.04 2.03 2.01 1in1A2 PRO 859 HD2 -0.23 -0.03 0.29 -0.04 3.68 3.67 1in1A2 PRO 859 HD3 -0.79 0.53 0.49 -0.04 3.65 3.83 1in1A2 PRO 860 HA -2.47 0.13 0.45 -0.51 4.44 2.04 1in1A2 PRO 860 HB2 -0.30 0.04 0.02 -0.04 2.28 2.00 1in1A2 PRO 860 HB3 -0.41 0.05 0.12 -0.04 2.02 1.74 1in1A2 PRO 860 HG2 -0.16 0.02 0.07 -0.04 2.03 1.92 1in1A2 PRO 860 HG3 -0.08 0.05 0.09 -0.04 2.03 2.05 1in1A2 PRO 860 HD2 -0.06 0.08 0.28 -0.04 3.68 3.95 1in1A2 PRO 860 HD3 -0.06 0.21 0.26 -0.04 3.65 4.01 1in1A2 SER 861 H -0.24 0.09 -0.17 -0.55 8.46 7.59 1in1A2 SER 861 HA -0.11 0.11 0.48 -0.75 4.49 4.22 1in1A2 SER 861 HB2 -0.08 -0.03 0.08 -0.04 3.95 3.88 1in1A2 SER 861 HB3 -0.06 0.03 -0.05 -0.04 3.93 3.81 1in1A2 THR 862 H -0.21 0.13 -0.65 -0.55 8.28 7.00 1in1A2 THR 862 HA -0.00 0.05 0.45 -0.75 4.39 4.13 1in1A2 THR 862 HB 0.01 0.39 0.10 -0.04 4.32 4.78 1in1A2 THR 862 HG23 0.14 -0.04 -0.35 -0.04 1.22 0.92 1in1A2 PRO 863 HA 0.10 0.09 0.50 -0.51 4.44 4.61 1in1A2 PRO 863 HB2 0.12 -0.02 0.03 -0.04 2.28 2.37 1in1A2 PRO 863 HB3 0.08 0.09 0.14 -0.04 2.02 2.28 1in1A2 PRO 863 HG2 0.16 -0.03 0.10 -0.04 2.03 2.22 1in1A2 PRO 863 HG3 0.10 0.05 0.10 -0.04 2.03 2.24 1in1A2 PRO 863 HD2 0.07 0.06 0.24 -0.04 3.68 4.01 1in1A2 PRO 863 HD3 0.05 0.24 0.25 -0.04 3.65 4.14 1in1A2 ASP 864 H 0.13 0.19 0.19 -0.55 8.40 8.36 1in1A2 ASP 864 HA 0.15 0.01 0.34 -0.75 4.63 4.37 1in1A2 ASP 864 HB2 0.30 0.11 -0.53 -0.04 2.71 2.56 1in1A2 ASP 864 HB3 0.33 -0.00 0.18 -0.04 2.70 3.16 1in1A2 PHE 865 H 0.25 0.22 -0.49 -0.55 8.34 7.77 1in1A2 PHE 865 HA 0.01 0.05 0.18 -0.75 4.62 4.11 1in1A2 PHE 865 HB2 0.01 0.52 0.06 -0.04 3.15 3.70 1in1A2 PHE 865 HB3 0.02 -0.11 0.05 -0.04 3.06 2.98 1in1A2 PHE 865 HD2 -0.02 -0.04 -0.10 -0.04 7.28 7.08 1in1A2 PHE 865 HE2 -0.05 -0.01 -0.42 -0.04 7.38 6.86 1in1A2 PHE 865 HZ -0.01 0.04 -0.11 -0.04 7.32 7.20 1in1A2 SER 866 H 0.17 0.04 -0.29 -0.55 8.46 7.84 1in1A2 SER 866 HA 0.04 0.07 0.29 -0.75 4.49 4.13 1in1A2 SER 866 HB2 0.08 0.03 0.08 -0.04 3.95 4.10 1in1A2 SER 866 HB3 0.07 -0.12 0.06 -0.04 3.93 3.89 1in1A2 ARG 867 H 0.05 0.08 -0.07 -0.55 8.46 7.96 1in1A2 ARG 867 HA 0.04 0.04 0.48 -0.75 4.34 4.15 1in1A2 ARG 867 HB2 0.06 0.01 0.07 -0.04 1.90 1.99 1in1A2 ARG 867 HB3 0.03 0.10 0.08 -0.04 1.80 1.96 1in1A2 ARG 867 HG2 0.02 0.10 0.05 -0.04 1.67 1.80 1in1A2 ARG 867 HG3 0.04 -0.13 0.04 -0.04 1.67 1.58 1in1A2 ARG 867 HD2 0.07 -0.08 0.05 -0.04 3.22 3.22 1in1A2 ARG 867 HD3 0.03 0.03 0.02 -0.04 3.22 3.26 1in1A2 LEU 868 H 0.05 0.46 -0.14 -0.55 8.37 8.19 1in1A2 LEU 868 HA 0.07 -0.08 0.30 -0.75 4.35 3.89 1in1A2 LEU 868 HB2 -0.04 -0.04 0.09 -0.04 1.64 1.60 1in1A2 LEU 868 HB3 -0.11 -0.02 -0.11 -0.04 1.64 1.36 1in1A2 LEU 868 HG 0.12 0.03 -0.29 -0.04 1.64 1.47 1in1A2 LEU 868 HD13 0.00 0.02 -0.11 -0.04 0.93 0.80 1in1A2 LEU 868 HD23 -0.11 -0.04 0.01 -0.04 0.89 0.71 1in1A2 ARG 869 H -0.43 0.75 -0.31 -0.55 8.46 7.91 1in1A2 ARG 869 HA -0.33 -0.02 0.40 -0.75 4.34 3.64 1in1A2 ARG 869 HB2 -1.04 0.02 0.06 -0.04 1.90 0.89 1in1A2 ARG 869 HB3 -0.32 -0.09 0.20 -0.04 1.80 1.55 1in1A2 ARG 869 HG2 -0.16 -0.02 -0.03 -0.04 1.67 1.42 1in1A2 ARG 869 HG3 -0.19 -0.02 -0.10 -0.04 1.67 1.32 1in1A2 ARG 869 HD2 -0.08 -0.01 -0.03 -0.04 3.22 3.06 1in1A2 ARG 869 HD3 -0.43 0.01 -0.02 -0.04 3.22 2.74 1in1A2 ARG 870 H -0.11 0.20 0.08 -0.55 8.46 8.08 1in1A2 ARG 870 HA -0.01 -0.01 0.28 -0.75 4.34 3.85 1in1A2 ARG 870 HB2 0.01 0.04 0.19 -0.04 1.90 2.10 1in1A2 ARG 870 HB3 0.07 0.04 -0.03 -0.04 1.80 1.84 1in1A2 ARG 870 HG2 0.02 -0.01 0.01 -0.04 1.67 1.65 1in1A2 ARG 870 HG3 0.02 0.02 0.02 -0.04 1.67 1.69 1in1A2 ARG 870 HD2 -0.01 0.00 -0.00 -0.04 3.22 3.17 1in1A2 ARG 870 HD3 -0.05 -0.06 0.09 -0.04 3.22 3.16 1in1A2 TYR 871 H 0.13 0.47 -0.08 -0.55 8.29 8.26 1in1A2 TYR 871 HA 0.15 -0.00 0.33 -0.75 4.56 4.27 1in1A2 TYR 871 HB2 0.10 -0.17 -0.03 -0.04 3.06 2.92 1in1A2 TYR 871 HB3 -0.05 -0.05 -0.10 -0.04 2.98 2.74 1in1A2 TYR 871 HD2 0.33 -0.17 -0.00 -0.04 7.15 7.27 1in1A2 TYR 871 HE2 0.29 2.05 1.87 -0.04 6.85 11.03 1in1A2 PHE 872 H -0.11 0.55 -0.11 -0.55 8.34 8.12 1in1A2 PHE 872 HA -1.13 -0.12 0.40 -0.75 4.62 3.01 1in1A2 PHE 872 HB2 -0.39 0.16 0.29 -0.04 3.15 3.16 1in1A2 PHE 872 HB3 -0.30 -0.10 0.33 -0.04 3.06 2.95 1in1A2 PHE 872 HD2 -0.63 -0.03 -0.10 -0.04 7.28 6.48 1in1A2 PHE 872 HE2 -0.38 0.07 0.18 -0.04 7.38 7.20 1in1A2 PHE 872 HZ -0.13 -0.09 -0.09 -0.04 7.32 6.97 1in1A2 VAL 873 H 0.19 0.23 0.03 -0.55 8.24 8.14 1in1A2 VAL 873 HA 0.20 -0.09 -0.07 -0.75 4.13 3.41 1in1A2 VAL 873 HB 0.03 -0.14 -0.04 -0.04 2.12 1.93 1in1A2 VAL 873 HG13 -0.03 0.03 -0.12 -0.04 0.97 0.81 1in1A2 VAL 873 HG23 0.03 0.01 -0.20 -0.04 0.95 0.74 1in1A2 ALA 874 H -0.06 0.52 -0.95 -0.55 8.40 7.36 1in1A2 ALA 874 HA 0.06 -0.12 0.36 -0.75 4.34 3.88 1in1A2 ALA 874 HB3 0.11 -0.01 0.07 -0.04 1.41 1.55 1in1A2 PHE 875 H -0.04 0.88 0.34 -0.55 8.34 8.96 1in1A2 PHE 875 HA -0.17 -0.00 0.29 -0.75 4.62 3.99 1in1A2 PHE 875 HB2 -0.27 -0.14 0.00 -0.04 3.15 2.70 1in1A2 PHE 875 HB3 -0.33 -0.02 0.00 -0.04 3.06 2.68 1in1A2 PHE 875 HD2 -0.69 -0.23 0.12 -0.04 7.28 6.45 1in1A2 PHE 875 HE2 -1.40 -0.03 0.09 -0.04 7.38 6.00 1in1A2 PHE 875 HZ -6.25 -0.02 -0.03 -0.04 7.32 0.98 1in1A2 ASP 876 H 0.07 0.04 -0.50 -0.55 8.40 7.46 1in1A2 ASP 876 HA 0.05 0.10 0.26 -0.75 4.63 4.29 1in1A2 ASP 876 HB2 0.02 -0.02 -0.27 -0.04 2.71 2.40 1in1A2 ASP 876 HB3 0.03 -0.15 0.17 -0.04 2.70 2.70 1in1A2 GLY 877 H 0.06 -0.09 -0.14 -0.55 8.43 7.71 1in1A2 GLY 877 HA2 0.14 0.05 0.50 -0.51 4.01 4.19 1in1A2 GLY 877 HA3 0.25 0.13 0.24 -0.51 4.01 4.11 1in1A2 ASP 878 H 0.37 0.40 0.14 -0.55 8.40 8.76 1in1A2 ASP 878 HA 0.06 0.09 0.56 -0.75 4.63 4.59 1in1A2 ASP 878 HB2 0.08 -0.01 -0.24 -0.04 2.71 2.50 1in1A2 ASP 878 HB3 0.02 -0.02 -0.12 -0.04 2.70 2.53 1in1A2 LEU 879 H -0.04 0.22 0.13 -0.55 8.37 8.14 1in1A2 LEU 879 HA -0.20 0.32 0.93 -0.75 4.35 4.64 1in1A2 LEU 879 HB2 -0.09 -0.03 0.10 -0.04 1.64 1.58 1in1A2 LEU 879 HB3 -0.16 -0.03 0.11 -0.04 1.64 1.52 1in1A2 LEU 879 HG -0.10 -0.07 -0.15 -0.04 1.64 1.28 1in1A2 LEU 879 HD13 -0.24 0.02 0.07 -0.04 0.93 0.73 1in1A2 LEU 879 HD23 -0.81 0.09 -0.13 -0.04 0.89 0.00 1in1A2 VAL 880 H -0.06 0.23 0.05 -0.55 8.24 7.91 1in1A2 VAL 880 HA -0.10 0.08 0.91 -0.75 4.13 4.28 1in1A2 VAL 880 HB -0.13 0.20 0.19 -0.04 2.12 2.34 1in1A2 VAL 880 HG13 -0.10 -0.12 -0.09 -0.04 0.97 0.62 1in1A2 VAL 880 HG23 -0.05 -0.02 -0.06 -0.04 0.95 0.78 1in1A2 GLN 881 H -0.23 0.10 0.17 -0.55 8.47 7.96 1in1A2 GLN 881 HA -0.17 0.04 0.42 -0.75 4.36 3.90 1in1A2 GLN 881 HB2 -0.91 -0.00 0.03 -0.04 2.15 1.23 1in1A2 GLN 881 HB3 -0.57 -0.05 0.02 -0.04 2.02 1.37 1in1A2 GLN 881 HG2 -0.11 0.01 0.02 -0.04 2.40 2.27 1in1A2 GLN 881 HG3 -0.15 0.02 0.06 -0.04 2.39 2.27 1in1A2 GLN 881 HE21 -0.10 0.07 0.07 -0.04 6.97 6.97 1in1A2 GLN 881 HE22 -0.07 0.01 0.03 -0.04 7.69 7.61 1in1A2 GLU 882 H -0.37 0.15 0.13 -0.55 8.60 7.96 1in1A2 GLU 882 HA -1.35 0.13 0.26 -0.75 4.29 2.58 1in1A2 GLU 882 HB2 -0.36 0.05 0.14 -0.04 2.09 1.88 1in1A2 GLU 882 HB3 -0.12 -0.14 0.14 -0.04 1.99 1.83 1in1A2 GLU 882 HG2 -0.27 0.01 -0.20 -0.04 2.34 1.84 1in1A2 GLU 882 HG3 -0.27 0.06 -0.00 -0.04 2.34 2.08 1in1A2 PHE 883 H -0.06 0.06 -0.17 -0.55 8.34 7.62 1in1A2 PHE 883 HA -0.12 0.07 0.39 -0.75 4.62 4.20 1in1A2 PHE 883 HB2 -0.07 0.02 0.17 -0.04 3.15 3.23 1in1A2 PHE 883 HB3 -0.08 -0.04 0.10 -0.04 3.06 2.99 1in1A2 PHE 883 HD2 -0.06 -0.02 -0.03 -0.04 7.28 7.13 1in1A2 PHE 883 HE2 -0.03 0.00 -0.04 -0.04 7.38 7.27 1in1A2 PHE 883 HZ -0.02 0.01 -0.04 -0.04 7.32 7.23 1in1A2 ASP 884 H -0.48 0.99 -1.22 -0.55 8.40 7.14 1in1A2 ASP 884 HA -0.18 0.01 0.77 -0.75 4.63 4.48 1in1A2 ASP 884 HB2 -0.55 -0.15 0.18 -0.04 2.71 2.15 1in1A2 ASP 884 HB3 -0.25 -0.04 0.07 -0.04 2.70 2.44 1in1A2 MET 885 H -0.12 -0.03 0.09 -0.55 8.47 7.87 1in1A2 MET 885 HA -0.11 0.12 0.71 -0.75 4.52 4.48 1in1A2 MET 885 HB2 -0.09 0.01 -0.22 -0.04 2.15 1.80 1in1A2 MET 885 HB3 -0.15 0.07 -0.17 -0.04 2.03 1.73 1in1A2 MET 885 HG2 -0.20 -0.01 -0.24 -0.04 2.63 2.14 1in1A2 MET 885 HG3 -0.11 0.31 -0.18 -0.04 2.56 2.54 1in1A2 MET 885 HE3 -0.66 -0.04 -0.15 -0.04 2.10 1.20 1in1A2 THR 886 H -0.07 0.08 0.18 -0.55 8.28 7.91 1in1A2 THR 886 HA -0.04 0.07 0.41 -0.75 4.39 4.07 1in1A2 THR 886 HB -0.02 0.04 0.09 -0.04 4.32 4.38 1in1A2 THR 886 HG23 -0.03 -0.00 0.14 -0.04 1.22 1.29 1in1A2 SER 887 H -0.04 -0.19 -0.60 -0.55 8.46 7.08 1in1A2 SER 887 HA -0.02 0.12 0.81 -0.75 4.49 4.64 1in1A2 SER 887 HB2 -0.03 -0.13 0.00 -0.04 3.95 3.76 1in1A2 SER 887 HB3 -0.02 0.02 -0.01 -0.04 3.93 3.88 1in1A2 ALA 888 H -0.05 1.11 0.31 -0.55 8.40 9.22 1in1A2 ALA 888 HA -0.03 -0.09 0.28 -0.75 4.34 3.75 1in1A2 ALA 888 HB3 -0.06 -0.03 0.13 -0.04 1.41 1.41 1in1A2 THR 889 H -0.00 0.21 0.27 -0.55 8.28 8.20 1in1A2 THR 889 HA -0.06 0.20 0.87 -0.75 4.39 4.64 1in1A2 THR 889 HB 0.06 -0.08 0.02 -0.04 4.32 4.27 1in1A2 THR 889 HG23 0.33 0.16 0.13 -0.04 1.22 1.80 1in1A2 HIS 890 HA -0.13 -0.10 1.09 -0.75 4.63 4.73 1in1A2 HIS 890 HB2 -0.07 -0.49 -4.17 -0.04 3.26 -1.51 1in1A2 HIS 890 HB3 -0.25 -0.12 -0.09 -0.04 3.20 2.69 1in1A2 HIS 890 HD2 -0.54 -0.10 -0.04 -0.04 6.97 6.24 1in1A2 HIS 890 HE1 0.09 0.10 -0.09 -0.04 7.75 7.79 1in1A2 VAL 891 H -0.10 0.75 0.52 -0.55 8.24 8.86 1in1A2 VAL 891 HA -0.00 -0.33 1.00 -0.75 4.13 4.04 1in1A2 VAL 891 HB 0.24 0.14 -0.07 -0.04 2.12 2.39 1in1A2 VAL 891 HG13 0.08 0.08 -0.11 -0.04 0.97 0.98 1in1A2 VAL 891 HG23 -0.05 -0.10 -0.26 -0.04 0.95 0.50 1in1A2 LEU 892 H -0.53 0.98 0.29 -0.55 8.37 8.57 1in1A2 LEU 892 HA -0.22 0.08 0.70 -0.75 4.35 4.15 1in1A2 LEU 892 HB2 -0.39 0.03 -0.03 -0.04 1.64 1.20 1in1A2 LEU 892 HB3 -0.36 -0.04 0.20 -0.04 1.64 1.40 1in1A2 LEU 892 HG -0.15 0.06 -0.13 -0.04 1.64 1.38 1in1A2 LEU 892 HD13 -0.21 -0.01 -0.23 -0.04 0.93 0.44 1in1A2 LEU 892 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.68 1in1A2 GLY 893 H -0.12 0.68 0.23 -0.55 8.43 8.68 1in1A2 GLY 893 HA2 -0.05 -0.08 0.41 -0.51 4.01 3.78 1in1A2 GLY 893 HA3 -0.07 -0.05 0.37 -0.51 4.01 3.75 1in1A2 SER 894 H -0.03 0.04 0.06 -0.55 8.46 7.99 1in1A2 SER 894 HA -0.00 -0.04 0.33 -0.75 4.49 4.02 1in1A2 SER 894 HB2 0.07 0.59 0.41 -0.04 3.95 4.98 1in1A2 SER 894 HB3 0.04 -0.20 0.08 -0.04 3.93 3.82 1in1A2 ARG 895 H 0.01 -0.15 0.10 -0.55 8.46 7.86 1in1A2 ARG 895 HA 0.02 0.28 0.50 -0.75 4.34 4.38 1in1A2 ARG 895 HB2 -0.04 0.17 -0.22 -0.04 1.90 1.78 1in1A2 ARG 895 HB3 -0.04 0.04 -0.34 -0.04 1.80 1.41 1in1A2 ARG 895 HG2 -0.02 -0.11 -0.08 -0.04 1.67 1.41 1in1A2 ARG 895 HG3 -0.02 -0.06 -0.09 -0.04 1.67 1.47 1in1A2 ARG 895 HD2 -0.03 0.00 -0.06 -0.04 3.22 3.10 1in1A2 ARG 895 HD3 -0.04 0.17 -0.08 -0.04 3.22 3.23 1in1A2 ASP 896 H -0.00 -0.10 0.07 -0.55 8.40 7.81 1in1A2 ASP 896 HA -0.02 0.08 0.27 -0.75 4.63 4.21 1in1A2 ASP 896 HB2 -0.01 0.04 0.10 -0.04 2.71 2.80 1in1A2 ASP 896 HB3 -0.00 -0.07 0.06 -0.04 2.70 2.65 1in1A2 LYS 897 H -0.03 0.01 -0.22 -0.55 8.42 7.62 1in1A2 LYS 897 HA -0.06 -0.05 0.28 -0.75 4.32 3.74 1in1A2 LYS 897 HB2 -0.24 0.19 -0.11 -0.04 1.87 1.67 1in1A2 LYS 897 HB3 -0.16 -0.11 -0.12 -0.04 1.79 1.36 1in1A2 LYS 897 HG2 -0.23 -0.04 -0.10 -0.04 1.46 1.05 1in1A2 LYS 897 HG3 -0.04 -0.19 -0.11 -0.04 1.46 1.08 1in1A2 LYS 897 HD2 -0.04 0.21 -0.35 -0.04 1.69 1.47 1in1A2 LYS 897 HD3 -0.08 0.06 -0.19 -0.04 1.68 1.42 1in1A2 LYS 897 HE2 0.17 0.01 -0.34 -0.04 2.99 2.79 1in1A2 LYS 897 HE3 0.05 -0.55 -0.78 -0.04 2.99 1.67 1in1A2 ASN 898 H -0.05 1.53 -0.62 -0.55 8.53 8.85 1in1A2 ASN 898 HA -0.05 0.05 0.56 -0.75 4.76 4.57 1in1A2 ASN 898 HB2 -0.09 -0.05 -0.42 -0.04 2.88 2.27 1in1A2 ASN 898 HB3 -0.06 -0.04 -0.14 -0.04 2.79 2.51 1in1A2 ASN 898 HD21 -0.06 -0.01 -0.55 -0.04 7.03 6.37 1in1A2 ASN 898 HD22 -0.05 0.39 -1.17 -0.04 7.74 6.87 1in1A2 PRO 899 HA -0.04 -0.01 0.27 -0.51 4.44 4.15 1in1A2 PRO 899 HB2 -0.03 0.03 -0.01 -0.04 2.28 2.23 1in1A2 PRO 899 HB3 -0.03 -0.06 0.00 -0.04 2.02 1.89 1in1A2 PRO 899 HG2 -0.03 0.06 -0.04 -0.04 2.03 1.98 1in1A2 PRO 899 HG3 -0.03 0.00 0.01 -0.04 2.03 1.98 1in1A2 PRO 899 HD2 -0.04 0.09 0.14 -0.04 3.68 3.83 1in1A2 PRO 899 HD3 -0.03 0.43 0.06 -0.04 3.65 4.07 1in1A2 ALA 900 H -0.05 0.06 -0.49 -0.55 8.40 7.38 1in1A2 ALA 900 HA -0.05 0.10 0.56 -0.75 4.34 4.19 1in1A2 ALA 900 HB3 -0.04 0.01 0.00 -0.04 1.41 1.34 1in1A2 ALA 901 H -0.07 0.11 -0.74 -0.55 8.40 7.15 1in1A2 ALA 901 HA -0.17 0.64 0.46 -0.75 4.34 4.52 1in1A2 ALA 901 HB3 -0.07 -0.08 -0.39 -0.04 1.41 0.83 1in1A2 GLN 902 H -0.21 -0.06 0.24 -0.55 8.47 7.90 1in1A2 GLN 902 HA -0.19 0.20 0.89 -0.75 4.36 4.51 1in1A2 GLN 902 HB2 -0.66 -0.02 0.17 -0.04 2.15 1.60 1in1A2 GLN 902 HB3 -0.22 -0.13 -0.05 -0.04 2.02 1.59 1in1A2 GLN 902 HG2 -0.48 0.22 -0.24 -0.04 2.40 1.85 1in1A2 GLN 902 HG3 -0.33 -0.04 -0.05 -0.04 2.39 1.94 1in1A2 GLN 902 HE21 -0.09 -0.08 0.02 -0.04 6.97 6.78 1in1A2 GLN 902 HE22 -0.14 0.11 -0.04 -0.04 7.69 7.58 1in1A2 GLN 903 H -0.12 0.19 -0.01 -0.55 8.47 7.98 1in1A2 GLN 903 HA -0.10 0.45 0.62 -0.75 4.36 4.57 1in1A2 GLN 903 HB2 -0.07 -0.00 0.14 -0.04 2.15 2.18 1in1A2 GLN 903 HB3 -0.06 -0.20 0.09 -0.04 2.02 1.81 1in1A2 GLN 903 HG2 -0.03 -0.27 -0.47 -0.04 2.40 1.58 1in1A2 GLN 903 HG3 -0.05 0.21 -0.54 -0.04 2.39 1.97 1in1A2 GLN 903 HE21 -0.08 0.01 -0.31 -0.04 6.97 6.55 1in1A2 GLN 903 HE22 -0.06 0.12 -0.06 -0.04 7.69 7.64 1in1A2 VAL 904 H -0.24 0.68 -0.05 -0.55 8.24 8.08 1in1A2 VAL 904 HA -0.22 -0.05 0.58 -0.75 4.13 3.68 1in1A2 VAL 904 HB -1.03 -0.12 0.12 -0.04 2.12 1.05 1in1A2 VAL 904 HG13 -0.67 0.04 -0.13 -0.04 0.97 0.17 1in1A2 VAL 904 HG23 -0.22 0.03 -0.16 -0.04 0.95 0.56 1in1A2 SER 905 H 0.08 0.00 0.23 -0.55 8.46 8.23 1in1A2 SER 905 HA -0.02 0.28 0.90 -0.75 4.49 4.90 1in1A2 SER 905 HB2 0.05 0.10 0.21 -0.04 3.95 4.27 1in1A2 SER 905 HB3 0.05 0.11 0.01 -0.04 3.93 4.06 1in1A2 PRO 906 HA -0.18 0.17 0.50 -0.51 4.44 4.42 1in1A2 PRO 906 HB2 0.43 0.01 0.03 -0.04 2.28 2.71 1in1A2 PRO 906 HB3 0.12 0.15 0.13 -0.04 2.02 2.37 1in1A2 PRO 906 HG2 0.21 -0.01 0.12 -0.04 2.03 2.31 1in1A2 PRO 906 HG3 0.15 0.13 0.12 -0.04 2.03 2.38 1in1A2 PRO 906 HD2 0.09 0.12 0.30 -0.04 3.68 4.15 1in1A2 PRO 906 HD3 0.04 0.25 0.24 -0.04 3.65 4.14 1in1A2 GLU 907 H 0.18 0.19 -0.06 -0.55 8.60 8.36 1in1A2 GLU 907 HA 0.54 0.08 0.47 -0.75 4.29 4.62 1in1A2 GLU 907 HB2 0.20 0.02 0.07 -0.04 2.09 2.34 1in1A2 GLU 907 HB3 0.21 0.08 0.03 -0.04 1.99 2.27 1in1A2 GLU 907 HG2 0.19 0.06 0.04 -0.04 2.34 2.59 1in1A2 GLU 907 HG3 0.30 -0.08 0.01 -0.04 2.34 2.53 1in1A2 TRP 908 H 0.30 0.03 -0.40 -0.55 7.97 7.36 1in1A2 TRP 908 HA 0.09 0.17 0.35 -0.75 4.62 4.48 1in1A2 TRP 908 HB2 0.06 -0.07 0.13 -0.04 3.23 3.30 1in1A2 TRP 908 HB3 0.02 0.16 0.14 -0.04 3.23 3.51 1in1A2 TRP 908 HD1 0.08 0.34 -0.73 -0.04 7.22 6.86 1in1A2 TRP 908 HE1 0.09 0.74 -0.34 -0.04 10.20 10.65 1in1A2 TRP 908 HE3 -0.03 0.01 -0.16 -0.04 7.59 7.37 1in1A2 TRP 908 HZ2 0.02 0.14 -0.10 -0.04 7.44 7.45 1in1A2 TRP 908 HZ3 -0.63 0.04 -0.07 -0.04 7.13 6.43 1in1A2 TRP 908 HH2 0.00 0.05 -0.06 -0.04 7.19 7.14 1in1A2 ILE 909 H 0.21 0.26 -0.21 -0.55 8.25 7.97 1in1A2 ILE 909 HA 1.01 0.04 0.36 -0.75 4.18 4.83 1in1A2 ILE 909 HB -0.40 0.06 0.18 -0.04 1.89 1.70 1in1A2 ILE 909 HG12 -0.29 0.06 0.03 -0.04 1.49 1.25 1in1A2 ILE 909 HG13 -0.42 -0.04 0.02 -0.04 1.21 0.72 1in1A2 ILE 909 HG23 -0.21 -0.01 -0.14 -0.04 0.93 0.53 1in1A2 ILE 909 HD13 -0.12 0.01 -0.02 -0.04 0.88 0.71 1in1A2 TRP 910 H -0.39 0.39 -0.18 -0.55 7.97 7.24 1in1A2 TRP 910 HA 0.08 0.05 0.34 -0.75 4.62 4.34 1in1A2 TRP 910 HB2 0.06 0.05 0.12 -0.04 3.23 3.42 1in1A2 TRP 910 HB3 0.04 -0.01 -0.01 -0.04 3.23 3.21 1in1A2 TRP 910 HD1 0.10 -0.11 -0.05 -0.04 7.22 7.11 1in1A2 TRP 910 HE1 0.10 -0.09 -0.09 -0.04 10.20 10.07 1in1A2 TRP 910 HE3 0.14 0.06 -0.07 -0.04 7.59 7.68 1in1A2 TRP 910 HZ2 0.08 0.02 0.01 -0.04 7.44 7.52 1in1A2 TRP 910 HZ3 -0.00 0.12 -0.04 -0.04 7.13 7.16 1in1A2 TRP 910 HH2 0.04 0.03 0.01 -0.04 7.19 7.22 1in1A2 ALA 911 H 0.20 0.55 -0.09 -0.55 8.40 8.51 1in1A2 ALA 911 HA 0.04 0.03 0.31 -0.75 4.34 3.97 1in1A2 ALA 911 HB3 0.04 -0.00 0.08 -0.04 1.41 1.48 1in1A2 CYS 912 H -0.28 0.46 -0.59 -0.55 8.50 7.54 1in1A2 CYS 912 HA -0.43 0.15 0.34 -0.75 4.58 3.88 1in1A2 CYS 912 HB2 -0.84 0.02 0.23 -0.04 2.97 2.34 1in1A2 CYS 912 HB3 -1.02 -0.11 -0.18 -0.04 2.97 1.63 1in1A2 ILE 913 H -0.64 0.62 0.16 -0.55 8.25 7.83 1in1A2 ILE 913 HA -0.57 -0.10 0.29 -0.75 4.18 3.05 1in1A2 ILE 913 HB -0.61 -0.04 0.12 -0.04 1.89 1.32 1in1A2 ILE 913 HG12 -0.16 0.09 -0.33 -0.04 1.49 1.05 1in1A2 ILE 913 HG13 -0.64 -0.22 0.05 -0.04 1.21 0.35 1in1A2 ILE 913 HG23 0.11 -0.03 0.02 -0.04 0.93 0.99 1in1A2 ILE 913 HD13 0.16 0.02 -0.16 -0.04 0.88 0.85 1in1A2 ARG 914 H -0.09 0.62 -0.40 -0.55 8.46 8.04 1in1A2 ARG 914 HA -0.06 -0.01 0.39 -0.75 4.34 3.91 1in1A2 ARG 914 HB2 0.05 -0.07 0.04 -0.04 1.90 1.88 1in1A2 ARG 914 HB3 -0.01 0.04 -0.02 -0.04 1.80 1.78 1in1A2 ARG 914 HG2 -0.03 0.02 0.10 -0.04 1.67 1.72 1in1A2 ARG 914 HG3 -0.00 -0.08 -0.02 -0.04 1.67 1.53 1in1A2 ARG 914 HD2 -0.01 0.09 -0.15 -0.04 3.22 3.11 1in1A2 ARG 914 HD3 -0.02 -0.02 -0.06 -0.04 3.22 3.08 1in1A2 LYS 915 H -0.17 0.42 -0.46 -0.55 8.42 7.66 1in1A2 LYS 915 HA -0.08 0.04 0.67 -0.75 4.32 4.20 1in1A2 LYS 915 HB2 -0.17 0.10 0.33 -0.04 1.87 2.09 1in1A2 LYS 915 HB3 -0.10 -0.07 0.15 -0.04 1.79 1.73 1in1A2 LYS 915 HG2 -0.06 -0.04 0.06 -0.04 1.46 1.38 1in1A2 LYS 915 HG3 -0.06 -0.17 0.06 -0.04 1.46 1.25 1in1A2 LYS 915 HD2 -0.04 -0.04 0.05 -0.04 1.69 1.62 1in1A2 LYS 915 HD3 -0.05 0.03 0.09 -0.04 1.68 1.71 1in1A2 LYS 915 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1in1A2 LYS 915 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.88 1in1A2 ARG 916 H -0.22 0.32 -0.41 -0.55 8.46 7.60 1in1A2 ARG 916 HA -0.23 -0.14 0.09 -0.75 4.34 3.30 1in1A2 ARG 916 HB2 -0.11 0.26 -0.34 -0.04 1.90 1.67 1in1A2 ARG 916 HB3 -0.12 -0.06 0.13 -0.04 1.80 1.71 1in1A2 ARG 916 HG2 -0.10 -0.05 -0.03 -0.04 1.67 1.44 1in1A2 ARG 916 HG3 -0.16 -0.17 0.04 -0.04 1.67 1.34 1in1A2 ARG 916 HD2 -0.12 -0.11 -0.04 -0.04 3.22 2.92 1in1A2 ARG 916 HD3 -0.15 0.23 -0.27 -0.04 3.22 2.98 1in1A2 ARG 917 H -0.18 0.10 -1.01 -0.55 8.46 6.82 1in1A2 ARG 917 HA -0.12 0.20 0.73 -0.75 4.34 4.40 1in1A2 ARG 917 HB2 -0.05 0.01 -0.09 -0.04 1.90 1.73 1in1A2 ARG 917 HB3 -0.06 0.02 0.01 -0.04 1.80 1.73 1in1A2 ARG 917 HG2 -0.10 0.00 -0.16 -0.04 1.67 1.38 1in1A2 ARG 917 HG3 -0.05 -0.11 -0.04 -0.04 1.67 1.43 1in1A2 ARG 917 HD2 -0.06 -0.06 -0.17 -0.04 3.22 2.89 1in1A2 ARG 917 HD3 -0.10 -0.26 -0.46 -0.04 3.22 2.36 1in1A2 LEU 918 H -0.10 0.34 0.08 -0.55 8.37 8.14 1in1A2 LEU 918 HA -0.37 -0.21 0.20 -0.75 4.35 3.21 1in1A2 LEU 918 HB2 0.13 0.04 0.08 -0.04 1.64 1.85 1in1A2 LEU 918 HB3 0.44 0.05 -0.07 -0.04 1.64 2.01 1in1A2 LEU 918 HG 0.50 -0.07 -0.09 -0.04 1.64 1.94 1in1A2 LEU 918 HD13 -0.46 -0.12 -0.77 -0.04 0.93 -0.47 1in1A2 LEU 918 HD23 0.06 -0.10 -0.08 -0.04 0.89 0.72 1in1A2 VAL 919 H -0.39 -0.07 0.05 -0.55 8.24 7.28 1in1A2 VAL 919 HA 0.07 0.23 0.68 -0.75 4.13 4.36 1in1A2 VAL 919 HB 0.03 -0.02 0.11 -0.04 2.12 2.19 1in1A2 VAL 919 HG13 -0.19 -0.01 -0.19 -0.04 0.97 0.54 1in1A2 VAL 919 HG23 0.12 -0.01 -0.28 -0.04 0.95 0.74 1in1A2 ALA 920 H 0.18 0.10 0.07 -0.55 8.40 8.20 1in1A2 ALA 920 HA 0.22 0.18 0.45 -0.75 4.34 4.44 1in1A2 ALA 920 HB3 0.13 -0.00 0.06 -0.04 1.41 1.57 1in1A2 PRO 921 HA -0.61 -0.10 0.41 -0.51 4.44 3.62 1in1A2 PRO 921 HB2 -0.38 -0.03 -0.15 -0.04 2.28 1.67 1in1A2 PRO 921 HB3 -0.83 0.05 0.02 -0.04 2.02 1.22 1in1A2 PRO 921 HG2 -0.04 0.00 0.09 -0.04 2.03 2.04 1in1A2 PRO 921 HG3 0.03 0.11 0.04 -0.04 2.03 2.16 1in1A2 PRO 921 HD2 0.14 0.04 0.22 -0.04 3.68 4.04 1in1A2 PRO 921 HD3 0.34 0.49 0.29 -0.04 3.65 4.73 1in1A2 CYS 922 H -0.05 -0.07 0.14 -0.55 8.50 7.97 1in1A2 CYS 922 HA -0.01 0.02 0.26 -0.75 4.58 4.10 1in1A2 CYS 922 HB2 -0.07 -0.04 -0.45 -0.04 2.97 2.37 1in1A2 CYS 922 HB3 -0.01 0.16 0.39 -0.04 2.97 3.46