============================================================================= 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 -3.063 1.702 -1.261 -99.200 -91.000 TYR 23 0.840 9.026 -2.890 2.226 -99.200 -91.000 PHE 31 1.000 3.389 -8.901 1.534 -99.200 -91.000 TYR 37 0.840 -7.492 -3.650 -2.725 -99.200 -91.000 PHE 38 1.000 0.486 0.313 -2.700 -99.200 -91.000 PHE 41 1.000 -5.946 -1.000 -4.367 -99.200 -91.000 PHE 49 1.000 15.310 -8.598 -2.225 -99.200 -91.000 HIS 56 0.900 4.327 5.929 -2.284 -99.200 -91.000 TRP 74 1.040 -0.624 6.317 2.568 -99.200 -91.000 TRP6 74 1.020 -0.227 5.025 0.590 -99.200 -91.000 TRP 76 1.040 -6.477 -0.240 6.904 -99.200 -91.000 TRP6 76 1.020 -7.106 -2.111 5.546 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1in1A16 GLY 835 H -0.07 0.23 0.03 -0.55 8.43 8.07 1in1A16 GLY 835 HA2 -0.11 0.02 0.12 -0.51 4.01 3.53 1in1A16 GLY 835 HA3 -0.15 -0.15 0.17 -0.51 4.01 3.37 1in1A16 SER 836 H -0.34 0.05 0.10 -0.55 8.46 7.73 1in1A16 SER 836 HA -0.16 0.34 0.84 -0.75 4.49 4.76 1in1A16 SER 836 HB2 -0.81 -0.10 0.16 -0.04 3.95 3.16 1in1A16 SER 836 HB3 -0.24 0.08 0.00 -0.04 3.93 3.73 1in1A16 ALA 837 H -0.89 0.11 0.15 -0.55 8.40 7.22 1in1A16 ALA 837 HA -0.36 0.11 0.42 -0.75 4.34 3.75 1in1A16 ALA 837 HB3 -0.58 0.04 0.09 -0.04 1.41 0.93 1in1A16 ASP 838 H -0.20 0.04 -0.30 -0.55 8.40 7.40 1in1A16 ASP 838 HA -0.03 0.10 0.31 -0.75 4.63 4.25 1in1A16 ASP 838 HB2 -0.04 0.10 0.04 -0.04 2.71 2.76 1in1A16 ASP 838 HB3 -0.08 -0.06 0.00 -0.04 2.70 2.52 1in1A16 GLU 839 H -0.10 0.18 -1.05 -0.55 8.60 7.08 1in1A16 GLU 839 HA -0.02 0.12 0.56 -0.75 4.29 4.19 1in1A16 GLU 839 HB2 -0.08 -0.01 0.19 -0.04 2.09 2.16 1in1A16 GLU 839 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.93 1in1A16 GLU 839 HG2 -0.04 -0.09 -0.06 -0.04 2.34 2.10 1in1A16 GLU 839 HG3 -0.06 0.20 0.14 -0.04 2.34 2.58 1in1A16 THR 840 H 0.03 0.18 -0.25 -0.55 8.28 7.69 1in1A16 THR 840 HA 0.08 0.28 0.83 -0.75 4.39 4.82 1in1A16 THR 840 HB 0.12 0.14 -0.03 -0.04 4.32 4.51 1in1A16 THR 840 HG23 0.09 0.07 -0.14 -0.04 1.22 1.20 1in1A16 LEU 841 H 0.26 0.13 0.17 -0.55 8.37 8.39 1in1A16 LEU 841 HA 0.26 0.06 0.14 -0.75 4.35 4.07 1in1A16 LEU 841 HB2 0.48 0.02 0.16 -0.04 1.64 2.25 1in1A16 LEU 841 HB3 0.19 0.06 -0.01 -0.04 1.64 1.85 1in1A16 LEU 841 HG 0.26 -0.02 0.16 -0.04 1.64 2.01 1in1A16 LEU 841 HD13 0.27 0.01 0.01 -0.04 0.93 1.18 1in1A16 LEU 841 HD23 0.08 0.01 0.01 -0.04 0.89 0.94 1in1A16 CYS 842 H 0.07 0.08 -1.26 -0.55 8.50 6.84 1in1A16 CYS 842 HA 0.03 -0.08 0.25 -0.75 4.58 4.02 1in1A16 CYS 842 HB2 0.01 -0.05 0.04 -0.04 2.97 2.93 1in1A16 CYS 842 HB3 0.01 0.04 0.07 -0.04 2.97 3.05 1in1A16 GLN 843 H 0.06 0.14 -1.35 -0.55 8.47 6.78 1in1A16 GLN 843 HA 0.01 0.15 0.83 -0.75 4.36 4.60 1in1A16 GLN 843 HB2 0.03 -0.02 -0.00 -0.04 2.15 2.12 1in1A16 GLN 843 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 1in1A16 GLN 843 HG2 0.04 -0.08 -0.36 -0.04 2.40 1.97 1in1A16 GLN 843 HG3 0.05 0.02 -0.09 -0.04 2.39 2.33 1in1A16 GLN 843 HE21 0.03 0.04 -0.05 -0.04 6.97 6.95 1in1A16 GLN 843 HE22 0.01 -0.05 -0.04 -0.04 7.69 7.57 1in1A16 THR 844 H 0.02 0.58 0.01 -0.55 8.28 8.34 1in1A16 THR 844 HA -0.03 -0.07 0.41 -0.75 4.39 3.95 1in1A16 THR 844 HB -0.04 0.13 -0.46 -0.04 4.32 3.91 1in1A16 THR 844 HG23 -0.10 0.01 0.07 -0.04 1.22 1.16 1in1A16 LYS 845 H -0.03 0.09 0.15 -0.55 8.42 8.08 1in1A16 LYS 845 HA -0.41 -0.10 0.36 -0.75 4.32 3.42 1in1A16 LYS 845 HB2 -0.71 0.26 -0.09 -0.04 1.87 1.29 1in1A16 LYS 845 HB3 -1.41 -0.06 0.09 -0.04 1.79 0.37 1in1A16 LYS 845 HG2 -0.18 -0.17 -0.44 -0.04 1.46 0.63 1in1A16 LYS 845 HG3 -0.22 0.05 -0.15 -0.04 1.46 1.09 1in1A16 LYS 845 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 1in1A16 LYS 845 HD3 -0.03 0.00 0.05 -0.04 1.68 1.67 1in1A16 LYS 845 HE2 0.20 -0.04 0.07 -0.04 2.99 3.18 1in1A16 LYS 845 HE3 0.01 -0.04 0.18 -0.04 2.99 3.10 1in1A16 VAL 846 H -0.12 0.06 -2.37 -0.55 8.24 5.26 1in1A16 VAL 846 HA -0.01 0.04 0.20 -0.75 4.13 3.60 1in1A16 VAL 846 HB 0.12 -0.03 -0.16 -0.04 2.12 2.01 1in1A16 VAL 846 HG13 0.12 -0.03 -0.62 -0.04 0.97 0.40 1in1A16 VAL 846 HG23 0.48 0.04 -0.37 -0.04 0.95 1.05 1in1A16 LEU 847 HA 2.23 -0.09 0.44 -0.75 4.35 6.17 1in1A16 LEU 847 HB2 0.01 0.12 0.46 -0.04 1.64 2.20 1in1A16 LEU 847 HB3 -0.47 -0.02 0.20 -0.04 1.64 1.31 1in1A16 LEU 847 HG -0.37 -0.02 -0.18 -0.04 1.64 1.03 1in1A16 LEU 847 HD13 -1.87 0.08 0.03 -0.04 0.93 -0.87 1in1A16 LEU 847 HD23 -0.33 0.15 -1.45 -0.04 0.89 -0.78 1in1A16 LEU 848 H 0.27 0.10 0.21 -0.55 8.37 8.41 1in1A16 LEU 848 HA 0.15 -0.00 0.38 -0.75 4.35 4.12 1in1A16 LEU 848 HB2 0.22 0.39 -0.08 -0.04 1.64 2.13 1in1A16 LEU 848 HB3 0.05 -0.02 0.10 -0.04 1.64 1.73 1in1A16 LEU 848 HG 0.08 -0.03 0.01 -0.04 1.64 1.65 1in1A16 LEU 848 HD13 0.03 0.01 -0.05 -0.04 0.93 0.88 1in1A16 LEU 848 HD23 0.01 -0.02 0.05 -0.04 0.89 0.89 1in1A16 ASP 849 H 0.05 0.15 0.12 -0.55 8.40 8.17 1in1A16 ASP 849 HA 0.07 0.08 0.41 -0.75 4.63 4.44 1in1A16 ASP 849 HB2 -0.01 0.07 0.28 -0.04 2.71 3.00 1in1A16 ASP 849 HB3 -0.00 0.01 0.20 -0.04 2.70 2.88 1in1A16 ILE 850 H -0.14 0.80 -0.07 -0.55 8.25 8.29 1in1A16 ILE 850 HA -0.42 0.23 0.21 -0.75 4.18 3.45 1in1A16 ILE 850 HB -1.52 -0.45 0.04 -0.04 1.89 -0.09 1in1A16 ILE 850 HG12 -0.21 -0.10 -0.55 -0.04 1.49 0.60 1in1A16 ILE 850 HG13 -0.93 0.00 -0.11 -0.04 1.21 0.12 1in1A16 ILE 850 HG23 -0.80 0.08 -0.57 -0.04 0.93 -0.40 1in1A16 ILE 850 HD13 -0.25 -0.16 0.18 -0.04 0.88 0.61 1in1A16 PHE 851 H -1.28 0.18 -0.05 -0.55 8.34 6.63 1in1A16 PHE 851 HA -0.47 0.03 0.14 -0.75 4.62 3.57 1in1A16 PHE 851 HB2 -0.96 0.03 -0.04 -0.04 3.15 2.14 1in1A16 PHE 851 HB3 -0.92 -0.03 0.10 -0.04 3.06 2.17 1in1A16 PHE 851 HD2 -1.26 0.05 -0.02 -0.04 7.28 6.01 1in1A16 PHE 851 HE2 -0.91 -0.01 -0.06 -0.04 7.38 6.35 1in1A16 PHE 851 HZ -0.63 -0.14 0.11 -0.04 7.32 6.62 1in1A16 THR 852 H -0.18 0.30 -2.33 -0.55 8.28 5.52 1in1A16 THR 852 HA 0.05 -0.07 -0.02 -0.75 4.39 3.60 1in1A16 THR 852 HB -0.06 0.28 -0.12 -0.04 4.32 4.37 1in1A16 THR 852 HG23 0.01 -0.03 -0.09 -0.04 1.22 1.07 1in1A16 GLY 853 H 0.12 0.11 -0.30 -0.55 8.43 7.82 1in1A16 GLY 853 HA2 0.14 0.06 0.35 -0.51 4.01 4.04 1in1A16 GLY 853 HA3 0.11 0.01 0.37 -0.51 4.01 3.98 1in1A16 VAL 854 H 0.28 -0.03 0.07 -0.55 8.24 8.01 1in1A16 VAL 854 HA 0.18 0.18 0.89 -0.75 4.13 4.63 1in1A16 VAL 854 HB 0.36 0.04 0.17 -0.04 2.12 2.65 1in1A16 VAL 854 HG13 0.32 -0.08 -0.13 -0.04 0.97 1.04 1in1A16 VAL 854 HG23 0.23 0.00 -0.25 -0.04 0.95 0.89 1in1A16 ARG 855 H 0.85 0.29 -0.03 -0.55 8.46 9.01 1in1A16 ARG 855 HA 0.10 0.30 0.55 -0.75 4.34 4.54 1in1A16 ARG 855 HB2 0.17 0.08 0.14 -0.04 1.90 2.25 1in1A16 ARG 855 HB3 0.05 -0.42 0.41 -0.04 1.80 1.80 1in1A16 ARG 855 HG2 0.15 0.05 -0.15 -0.04 1.67 1.68 1in1A16 ARG 855 HG3 0.06 0.26 -0.34 -0.04 1.67 1.60 1in1A16 ARG 855 HD2 0.03 0.06 -0.15 -0.04 3.22 3.11 1in1A16 ARG 855 HD3 0.05 0.03 -0.11 -0.04 3.22 3.15 1in1A16 LEU 856 H -0.14 0.61 -0.42 -0.55 8.37 7.87 1in1A16 LEU 856 HA -0.03 -0.17 0.29 -0.75 4.35 3.69 1in1A16 LEU 856 HB2 0.07 -0.03 -0.07 -0.04 1.64 1.56 1in1A16 LEU 856 HB3 -2.01 0.08 0.08 -0.04 1.64 -0.25 1in1A16 LEU 856 HG 0.13 -0.06 -0.17 -0.04 1.64 1.50 1in1A16 LEU 856 HD13 -0.66 -0.00 -0.33 -0.04 0.93 -0.11 1in1A16 LEU 856 HD23 -0.25 -0.01 -0.46 -0.04 0.89 0.14 1in1A16 TYR 857 H -0.06 0.03 -0.86 -0.55 8.29 6.85 1in1A16 TYR 857 HA -0.23 0.02 0.70 -0.75 4.56 4.31 1in1A16 TYR 857 HB2 -0.14 0.14 0.20 -0.04 3.06 3.22 1in1A16 TYR 857 HB3 -0.14 -0.12 0.63 -0.04 2.98 3.30 1in1A16 TYR 857 HD2 -0.14 0.09 -0.20 -0.04 7.15 6.86 1in1A16 TYR 857 HE2 -0.11 0.01 -0.14 -0.04 6.85 6.57 1in1A16 LEU 858 H -0.10 0.20 0.20 -0.55 8.37 8.12 1in1A16 LEU 858 HA -0.45 0.09 0.57 -0.75 4.35 3.80 1in1A16 LEU 858 HB2 -0.15 0.08 0.04 -0.04 1.64 1.56 1in1A16 LEU 858 HB3 0.09 -0.05 0.08 -0.04 1.64 1.72 1in1A16 LEU 858 HG 0.25 -0.05 -0.20 -0.04 1.64 1.61 1in1A16 LEU 858 HD13 -0.59 0.01 -0.15 -0.04 0.93 0.15 1in1A16 LEU 858 HD23 -0.05 -0.03 -0.18 -0.04 0.89 0.59 1in1A16 PRO 859 HA -0.08 0.10 0.51 -0.51 4.44 4.45 1in1A16 PRO 859 HB2 -0.23 -0.19 0.06 -0.04 2.28 1.88 1in1A16 PRO 859 HB3 -0.52 0.23 0.16 -0.04 2.02 1.85 1in1A16 PRO 859 HG2 -0.37 -0.15 0.13 -0.04 2.03 1.59 1in1A16 PRO 859 HG3 -0.39 0.15 0.05 -0.04 2.03 1.80 1in1A16 PRO 859 HD2 -0.50 -0.01 0.28 -0.04 3.68 3.41 1in1A16 PRO 859 HD3 -0.88 0.51 0.46 -0.04 3.65 3.70 1in1A16 PRO 860 HA 0.17 0.12 0.44 -0.51 4.44 4.66 1in1A16 PRO 860 HB2 0.20 0.04 0.05 -0.04 2.28 2.53 1in1A16 PRO 860 HB3 0.38 0.04 0.12 -0.04 2.02 2.53 1in1A16 PRO 860 HG2 0.08 0.04 0.05 -0.04 2.03 2.15 1in1A16 PRO 860 HG3 0.14 0.04 0.09 -0.04 2.03 2.26 1in1A16 PRO 860 HD2 0.06 0.09 0.28 -0.04 3.68 4.07 1in1A16 PRO 860 HD3 0.12 0.19 0.27 -0.04 3.65 4.19 1in1A16 SER 861 H -0.09 0.06 -0.28 -0.55 8.46 7.61 1in1A16 SER 861 HA 0.03 0.14 0.57 -0.75 4.49 4.48 1in1A16 SER 861 HB2 -0.02 -0.04 0.06 -0.04 3.95 3.92 1in1A16 SER 861 HB3 -0.02 0.02 -0.05 -0.04 3.93 3.85 1in1A16 THR 862 H -0.21 0.16 -0.50 -0.55 8.28 7.18 1in1A16 THR 862 HA -0.05 0.07 0.48 -0.75 4.39 4.14 1in1A16 THR 862 HB -0.35 0.28 0.13 -0.04 4.32 4.34 1in1A16 THR 862 HG23 -0.06 -0.06 -0.28 -0.04 1.22 0.77 1in1A16 PRO 863 HA 0.10 0.09 0.48 -0.51 4.44 4.60 1in1A16 PRO 863 HB2 0.13 -0.00 0.02 -0.04 2.28 2.38 1in1A16 PRO 863 HB3 0.08 0.08 0.13 -0.04 2.02 2.27 1in1A16 PRO 863 HG2 0.13 -0.01 0.09 -0.04 2.03 2.20 1in1A16 PRO 863 HG3 0.10 0.05 0.10 -0.04 2.03 2.23 1in1A16 PRO 863 HD2 0.02 0.05 0.24 -0.04 3.68 3.95 1in1A16 PRO 863 HD3 0.03 0.24 0.25 -0.04 3.65 4.13 1in1A16 ASP 864 H 0.13 0.19 0.18 -0.55 8.40 8.35 1in1A16 ASP 864 HA 0.15 0.01 0.33 -0.75 4.63 4.37 1in1A16 ASP 864 HB2 0.24 0.10 -0.52 -0.04 2.71 2.49 1in1A16 ASP 864 HB3 0.24 -0.04 0.18 -0.04 2.70 3.04 1in1A16 PHE 865 H 0.24 0.23 -0.56 -0.55 8.34 7.69 1in1A16 PHE 865 HA 0.02 0.06 0.15 -0.75 4.62 4.09 1in1A16 PHE 865 HB2 0.02 0.44 0.04 -0.04 3.15 3.61 1in1A16 PHE 865 HB3 0.03 -0.13 0.05 -0.04 3.06 2.97 1in1A16 PHE 865 HD2 0.02 -0.04 0.04 -0.04 7.28 7.26 1in1A16 PHE 865 HE2 0.02 -0.06 -0.07 -0.04 7.38 7.23 1in1A16 PHE 865 HZ 0.03 0.01 -0.08 -0.04 7.32 7.24 1in1A16 SER 866 H 0.09 0.06 -0.30 -0.55 8.46 7.77 1in1A16 SER 866 HA -0.17 0.07 0.29 -0.75 4.49 3.92 1in1A16 SER 866 HB2 0.05 -0.06 0.03 -0.04 3.95 3.93 1in1A16 SER 866 HB3 0.02 0.03 0.06 -0.04 3.93 4.00 1in1A16 ARG 867 H 0.10 0.09 -0.06 -0.55 8.46 8.04 1in1A16 ARG 867 HA 0.09 0.00 0.43 -0.75 4.34 4.11 1in1A16 ARG 867 HB2 0.29 0.04 0.02 -0.04 1.90 2.21 1in1A16 ARG 867 HB3 0.10 0.01 0.11 -0.04 1.80 1.97 1in1A16 ARG 867 HG2 0.18 0.16 0.17 -0.04 1.67 2.14 1in1A16 ARG 867 HG3 0.28 0.01 0.06 -0.04 1.67 1.97 1in1A16 ARG 867 HD2 0.17 -0.04 0.07 -0.04 3.22 3.38 1in1A16 ARG 867 HD3 0.17 -0.00 0.05 -0.04 3.22 3.39 1in1A16 LEU 868 H 0.20 0.46 -0.13 -0.55 8.37 8.36 1in1A16 LEU 868 HA 0.11 -0.07 0.31 -0.75 4.35 3.95 1in1A16 LEU 868 HB2 0.32 0.03 0.10 -0.04 1.64 2.04 1in1A16 LEU 868 HB3 0.11 -0.05 -0.08 -0.04 1.64 1.58 1in1A16 LEU 868 HG 0.12 0.08 -0.42 -0.04 1.64 1.38 1in1A16 LEU 868 HD13 -0.10 -0.03 -0.04 -0.04 0.93 0.72 1in1A16 LEU 868 HD23 0.01 -0.07 0.01 -0.04 0.89 0.81 1in1A16 ARG 869 H 0.27 0.81 -0.37 -0.55 8.46 8.61 1in1A16 ARG 869 HA 0.20 -0.00 0.53 -0.75 4.34 4.31 1in1A16 ARG 869 HB2 0.19 0.05 0.04 -0.04 1.90 2.13 1in1A16 ARG 869 HB3 -0.02 -0.13 0.17 -0.04 1.80 1.79 1in1A16 ARG 869 HG2 0.13 -0.03 -0.04 -0.04 1.67 1.68 1in1A16 ARG 869 HG3 0.47 -0.01 0.01 -0.04 1.67 2.10 1in1A16 ARG 869 HD2 -0.17 -0.00 -0.02 -0.04 3.22 2.98 1in1A16 ARG 869 HD3 0.04 0.00 -0.05 -0.04 3.22 3.17 1in1A16 ARG 870 H 0.03 0.28 0.13 -0.55 8.46 8.36 1in1A16 ARG 870 HA 0.05 -0.00 0.29 -0.75 4.34 3.92 1in1A16 ARG 870 HB2 -0.00 0.06 0.15 -0.04 1.90 2.07 1in1A16 ARG 870 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 1in1A16 ARG 870 HG2 -0.03 -0.02 -0.02 -0.04 1.67 1.56 1in1A16 ARG 870 HG3 -0.01 0.04 -0.01 -0.04 1.67 1.65 1in1A16 ARG 870 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 1in1A16 ARG 870 HD3 -0.01 -0.03 0.03 -0.04 3.22 3.17 1in1A16 TYR 871 H 0.19 0.37 -0.08 -0.55 8.29 8.22 1in1A16 TYR 871 HA -0.26 -0.00 0.35 -0.75 4.56 3.90 1in1A16 TYR 871 HB2 0.07 -0.19 0.05 -0.04 3.06 2.95 1in1A16 TYR 871 HB3 0.25 -0.02 -0.05 -0.04 2.98 3.11 1in1A16 TYR 871 HD2 -0.80 -0.15 0.06 -0.04 7.15 6.23 1in1A16 TYR 871 HE2 -0.40 -0.49 0.20 -0.04 6.85 6.12 1in1A16 PHE 872 H 0.39 0.39 -0.19 -0.55 8.34 8.38 1in1A16 PHE 872 HA 0.26 -0.10 0.36 -0.75 4.62 4.39 1in1A16 PHE 872 HB2 -0.22 0.39 0.36 -0.04 3.15 3.63 1in1A16 PHE 872 HB3 -0.03 -0.19 0.33 -0.04 3.06 3.13 1in1A16 PHE 872 HD2 -0.36 -0.00 -0.17 -0.04 7.28 6.70 1in1A16 PHE 872 HE2 0.10 0.06 0.12 -0.04 7.38 7.62 1in1A16 PHE 872 HZ 0.11 -0.11 -0.03 -0.04 7.32 7.26 1in1A16 VAL 873 H 0.36 0.24 0.00 -0.55 8.24 8.29 1in1A16 VAL 873 HA 0.30 -0.11 -0.08 -0.75 4.13 3.49 1in1A16 VAL 873 HB 0.10 -0.15 -0.01 -0.04 2.12 2.01 1in1A16 VAL 873 HG13 0.11 0.03 -0.18 -0.04 0.97 0.89 1in1A16 VAL 873 HG23 0.08 0.03 -0.16 -0.04 0.95 0.86 1in1A16 ALA 874 H 0.18 0.39 -1.03 -0.55 8.40 7.39 1in1A16 ALA 874 HA 0.04 -0.10 0.37 -0.75 4.34 3.90 1in1A16 ALA 874 HB3 -0.08 0.00 0.16 -0.04 1.41 1.45 1in1A16 PHE 875 H -0.18 0.74 0.31 -0.55 8.34 8.67 1in1A16 PHE 875 HA 0.11 -0.08 0.35 -0.75 4.62 4.25 1in1A16 PHE 875 HB2 0.05 -0.12 0.01 -0.04 3.15 3.04 1in1A16 PHE 875 HB3 0.03 -0.03 0.02 -0.04 3.06 3.04 1in1A16 PHE 875 HD2 0.02 0.29 0.09 -0.04 7.28 7.63 1in1A16 PHE 875 HE2 -0.21 0.17 -0.10 -0.04 7.38 7.19 1in1A16 PHE 875 HZ -4.06 -0.05 0.05 -0.04 7.32 3.22 1in1A16 ASP 876 H 0.27 -0.00 -0.73 -0.55 8.40 7.39 1in1A16 ASP 876 HA 0.12 0.12 0.35 -0.75 4.63 4.47 1in1A16 ASP 876 HB2 0.13 -0.03 -0.26 -0.04 2.71 2.51 1in1A16 ASP 876 HB3 0.10 -0.16 0.19 -0.04 2.70 2.79 1in1A16 GLY 877 H 0.28 -0.02 -0.18 -0.55 8.43 7.95 1in1A16 GLY 877 HA2 0.22 -0.04 0.61 -0.51 4.01 4.29 1in1A16 GLY 877 HA3 0.42 0.04 0.33 -0.51 4.01 4.28 1in1A16 ASP 878 H 0.33 0.51 0.20 -0.55 8.40 8.89 1in1A16 ASP 878 HA 0.09 0.11 0.59 -0.75 4.63 4.67 1in1A16 ASP 878 HB2 0.08 -0.10 -0.16 -0.04 2.71 2.49 1in1A16 ASP 878 HB3 0.04 -0.00 -0.05 -0.04 2.70 2.65 1in1A16 LEU 879 H 0.00 0.22 0.12 -0.55 8.37 8.17 1in1A16 LEU 879 HA -0.19 0.31 0.99 -0.75 4.35 4.71 1in1A16 LEU 879 HB2 -0.00 -0.01 0.13 -0.04 1.64 1.72 1in1A16 LEU 879 HB3 -0.02 -0.02 0.05 -0.04 1.64 1.61 1in1A16 LEU 879 HG 0.03 -0.02 -0.01 -0.04 1.64 1.60 1in1A16 LEU 879 HD13 -0.16 0.04 0.13 -0.04 0.93 0.90 1in1A16 LEU 879 HD23 -0.36 -0.00 -0.58 -0.04 0.89 -0.09 1in1A16 VAL 880 H -0.07 0.22 0.08 -0.55 8.24 7.92 1in1A16 VAL 880 HA -0.11 0.10 0.94 -0.75 4.13 4.30 1in1A16 VAL 880 HB -0.16 0.16 0.19 -0.04 2.12 2.26 1in1A16 VAL 880 HG13 -0.11 -0.12 -0.11 -0.04 0.97 0.58 1in1A16 VAL 880 HG23 -0.05 -0.03 -0.08 -0.04 0.95 0.75 1in1A16 GLN 881 H -0.24 0.11 0.16 -0.55 8.47 7.95 1in1A16 GLN 881 HA -0.19 0.04 0.43 -0.75 4.36 3.89 1in1A16 GLN 881 HB2 -0.94 -0.01 0.03 -0.04 2.15 1.18 1in1A16 GLN 881 HB3 -0.46 -0.03 0.03 -0.04 2.02 1.51 1in1A16 GLN 881 HG2 -0.09 0.01 0.02 -0.04 2.40 2.30 1in1A16 GLN 881 HG3 -0.16 0.01 0.07 -0.04 2.39 2.27 1in1A16 GLN 881 HE21 0.03 -0.02 -0.00 -0.04 6.97 6.94 1in1A16 GLN 881 HE22 0.00 0.02 -0.00 -0.04 7.69 7.67 1in1A16 GLU 882 H -0.40 0.16 0.14 -0.55 8.60 7.96 1in1A16 GLU 882 HA -1.30 0.13 0.27 -0.75 4.29 2.63 1in1A16 GLU 882 HB2 -0.25 0.05 0.14 -0.04 2.09 1.99 1in1A16 GLU 882 HB3 -0.04 -0.12 0.14 -0.04 1.99 1.92 1in1A16 GLU 882 HG2 -0.18 0.01 -0.25 -0.04 2.34 1.89 1in1A16 GLU 882 HG3 -0.09 0.05 -0.01 -0.04 2.34 2.24 1in1A16 PHE 883 H 0.05 0.06 -0.19 -0.55 8.34 7.70 1in1A16 PHE 883 HA -0.11 0.07 0.41 -0.75 4.62 4.24 1in1A16 PHE 883 HB2 -0.06 0.03 0.17 -0.04 3.15 3.25 1in1A16 PHE 883 HB3 -0.06 -0.04 0.09 -0.04 3.06 3.01 1in1A16 PHE 883 HD2 -0.05 -0.02 -0.02 -0.04 7.28 7.14 1in1A16 PHE 883 HE2 -0.02 0.00 -0.04 -0.04 7.38 7.28 1in1A16 PHE 883 HZ -0.01 0.01 -0.04 -0.04 7.32 7.24 1in1A16 ASP 884 H -0.49 1.12 -1.10 -0.55 8.40 7.38 1in1A16 ASP 884 HA -0.22 0.02 0.79 -0.75 4.63 4.46 1in1A16 ASP 884 HB2 -0.57 -0.16 0.19 -0.04 2.71 2.13 1in1A16 ASP 884 HB3 -0.28 -0.04 0.07 -0.04 2.70 2.40 1in1A16 MET 885 H -0.13 -0.01 0.08 -0.55 8.47 7.86 1in1A16 MET 885 HA -0.13 0.11 0.71 -0.75 4.52 4.45 1in1A16 MET 885 HB2 -0.10 -0.02 -0.22 -0.04 2.15 1.77 1in1A16 MET 885 HB3 -0.17 0.08 -0.15 -0.04 2.03 1.75 1in1A16 MET 885 HG2 -0.21 -0.02 -0.31 -0.04 2.63 2.05 1in1A16 MET 885 HG3 -0.11 0.26 -0.23 -0.04 2.56 2.44 1in1A16 MET 885 HE3 -0.66 -0.06 -0.14 -0.04 2.10 1.20 1in1A16 THR 886 H -0.08 0.09 0.16 -0.55 8.28 7.91 1in1A16 THR 886 HA -0.04 0.07 0.38 -0.75 4.39 4.04 1in1A16 THR 886 HB -0.03 0.05 0.08 -0.04 4.32 4.38 1in1A16 THR 886 HG23 -0.03 0.01 0.14 -0.04 1.22 1.29 1in1A16 SER 887 H -0.05 -0.12 -0.52 -0.55 8.46 7.22 1in1A16 SER 887 HA -0.02 0.13 0.72 -0.75 4.49 4.57 1in1A16 SER 887 HB2 -0.03 -0.12 0.00 -0.04 3.95 3.76 1in1A16 SER 887 HB3 -0.02 0.02 -0.01 -0.04 3.93 3.88 1in1A16 ALA 888 H -0.06 0.78 0.09 -0.55 8.40 8.67 1in1A16 ALA 888 HA -0.03 -0.04 0.27 -0.75 4.34 3.79 1in1A16 ALA 888 HB3 -0.07 -0.07 0.20 -0.04 1.41 1.43 1in1A16 THR 889 H -0.02 0.09 0.21 -0.55 8.28 8.00 1in1A16 THR 889 HA -0.08 0.26 0.41 -0.75 4.39 4.23 1in1A16 THR 889 HB 0.03 0.12 -0.37 -0.04 4.32 4.06 1in1A16 THR 889 HG23 0.18 -0.06 0.00 -0.04 1.22 1.30 1in1A16 HIS 890 H 0.06 -0.07 0.64 -0.55 8.41 8.50 1in1A16 HIS 890 HA -0.13 -0.13 1.08 -0.75 4.63 4.70 1in1A16 HIS 890 HB2 -0.07 -2.57 -10.49 -0.04 3.26 -9.91 1in1A16 HIS 890 HB3 -0.21 -0.21 -0.30 -0.04 3.20 2.44 1in1A16 HIS 890 HD2 -0.56 -0.09 -0.08 -0.04 6.97 6.20 1in1A16 HIS 890 HE1 0.12 0.20 -0.00 -0.04 7.75 8.02 1in1A16 VAL 891 H -0.09 0.82 0.50 -0.55 8.24 8.91 1in1A16 VAL 891 HA 0.12 -0.05 1.01 -0.75 4.13 4.45 1in1A16 VAL 891 HB 0.30 0.09 -0.09 -0.04 2.12 2.38 1in1A16 VAL 891 HG13 0.04 0.03 -0.35 -0.04 0.97 0.65 1in1A16 VAL 891 HG23 -0.04 -0.10 -0.12 -0.04 0.95 0.65 1in1A16 LEU 892 H -0.53 0.79 0.36 -0.55 8.37 8.44 1in1A16 LEU 892 HA -0.24 -0.04 0.51 -0.75 4.35 3.83 1in1A16 LEU 892 HB2 -0.47 0.24 0.11 -0.04 1.64 1.48 1in1A16 LEU 892 HB3 -0.49 -0.07 0.19 -0.04 1.64 1.22 1in1A16 LEU 892 HG -0.15 -0.04 -0.23 -0.04 1.64 1.17 1in1A16 LEU 892 HD13 -0.12 -0.01 -0.19 -0.04 0.93 0.57 1in1A16 LEU 892 HD23 -0.18 -0.03 -0.11 -0.04 0.89 0.53 1in1A16 GLY 893 H -0.15 0.90 0.37 -0.55 8.43 9.00 1in1A16 GLY 893 HA2 -0.08 -0.08 0.43 -0.51 4.01 3.77 1in1A16 GLY 893 HA3 -0.11 -0.07 0.37 -0.51 4.01 3.69 1in1A16 SER 894 H -0.05 0.04 0.06 -0.55 8.46 7.97 1in1A16 SER 894 HA -0.01 -0.04 0.33 -0.75 4.49 4.01 1in1A16 SER 894 HB2 0.04 0.49 0.42 -0.04 3.95 4.86 1in1A16 SER 894 HB3 0.03 -0.21 0.10 -0.04 3.93 3.81 1in1A16 ARG 895 H 0.00 -0.15 0.11 -0.55 8.46 7.86 1in1A16 ARG 895 HA 0.02 0.27 0.48 -0.75 4.34 4.35 1in1A16 ARG 895 HB2 -0.03 0.13 -0.23 -0.04 1.90 1.73 1in1A16 ARG 895 HB3 -0.04 0.07 -0.33 -0.04 1.80 1.45 1in1A16 ARG 895 HG2 -0.02 -0.09 -0.10 -0.04 1.67 1.42 1in1A16 ARG 895 HG3 -0.02 -0.08 -0.07 -0.04 1.67 1.46 1in1A16 ARG 895 HD2 -0.04 0.15 -0.06 -0.04 3.22 3.23 1in1A16 ARG 895 HD3 -0.03 -0.00 -0.06 -0.04 3.22 3.09 1in1A16 ASP 896 H -0.00 -0.08 0.07 -0.55 8.40 7.84 1in1A16 ASP 896 HA -0.01 0.09 0.28 -0.75 4.63 4.23 1in1A16 ASP 896 HB2 -0.00 0.03 0.11 -0.04 2.71 2.81 1in1A16 ASP 896 HB3 0.01 -0.08 0.06 -0.04 2.70 2.65 1in1A16 LYS 897 H -0.01 0.01 -0.24 -0.55 8.42 7.62 1in1A16 LYS 897 HA -0.04 -0.04 0.28 -0.75 4.32 3.76 1in1A16 LYS 897 HB2 -0.20 0.19 -0.10 -0.04 1.87 1.72 1in1A16 LYS 897 HB3 -0.12 -0.11 -0.14 -0.04 1.79 1.39 1in1A16 LYS 897 HG2 -0.11 -0.05 -0.10 -0.04 1.46 1.16 1in1A16 LYS 897 HG3 -0.01 -0.18 -0.10 -0.04 1.46 1.14 1in1A16 LYS 897 HD2 -0.02 0.23 -0.33 -0.04 1.69 1.52 1in1A16 LYS 897 HD3 -0.03 0.05 -0.19 -0.04 1.68 1.47 1in1A16 LYS 897 HE2 0.16 0.01 -0.31 -0.04 2.99 2.81 1in1A16 LYS 897 HE3 0.05 -0.55 -0.70 -0.04 2.99 1.75 1in1A16 ASN 898 H -0.04 1.67 -0.56 -0.55 8.53 9.05 1in1A16 ASN 898 HA -0.05 0.06 0.54 -0.75 4.76 4.56 1in1A16 ASN 898 HB2 -0.10 -0.02 -0.47 -0.04 2.88 2.25 1in1A16 ASN 898 HB3 -0.06 -0.06 -0.09 -0.04 2.79 2.53 1in1A16 ASN 898 HD21 -0.07 -0.09 -0.51 -0.04 7.03 6.32 1in1A16 ASN 898 HD22 -0.06 0.41 -1.11 -0.04 7.74 6.95 1in1A16 PRO 899 HA -0.04 -0.00 0.26 -0.51 4.44 4.16 1in1A16 PRO 899 HB2 -0.03 0.04 -0.01 -0.04 2.28 2.24 1in1A16 PRO 899 HB3 -0.03 -0.05 -0.01 -0.04 2.02 1.90 1in1A16 PRO 899 HG2 -0.03 0.05 -0.05 -0.04 2.03 1.96 1in1A16 PRO 899 HG3 -0.02 0.02 0.00 -0.04 2.03 1.99 1in1A16 PRO 899 HD2 -0.03 0.08 0.14 -0.04 3.68 3.82 1in1A16 PRO 899 HD3 -0.03 0.44 0.06 -0.04 3.65 4.08 1in1A16 ALA 900 H -0.05 0.04 -0.52 -0.55 8.40 7.32 1in1A16 ALA 900 HA -0.05 0.13 0.59 -0.75 4.34 4.25 1in1A16 ALA 900 HB3 -0.04 0.01 -0.03 -0.04 1.41 1.31 1in1A16 ALA 901 H -0.07 0.14 -0.65 -0.55 8.40 7.27 1in1A16 ALA 901 HA -0.14 0.29 0.53 -0.75 4.34 4.27 1in1A16 ALA 901 HB3 -0.07 -0.07 -0.43 -0.04 1.41 0.79 1in1A16 GLN 902 H -0.19 -0.17 0.29 -0.55 8.47 7.85 1in1A16 GLN 902 HA -0.20 0.23 0.94 -0.75 4.36 4.57 1in1A16 GLN 902 HB2 -0.80 -0.06 0.17 -0.04 2.15 1.42 1in1A16 GLN 902 HB3 -0.25 -0.13 -0.04 -0.04 2.02 1.57 1in1A16 GLN 902 HG2 -0.50 0.19 -0.15 -0.04 2.40 1.89 1in1A16 GLN 902 HG3 -0.35 -0.03 -0.04 -0.04 2.39 1.93 1in1A16 GLN 902 HE21 -0.09 -0.04 0.03 -0.04 6.97 6.82 1in1A16 GLN 902 HE22 -0.14 0.05 -0.02 -0.04 7.69 7.55 1in1A16 GLN 903 H -0.14 0.22 0.02 -0.55 8.47 8.02 1in1A16 GLN 903 HA -0.11 0.51 0.69 -0.75 4.36 4.69 1in1A16 GLN 903 HB2 -0.08 0.03 0.12 -0.04 2.15 2.18 1in1A16 GLN 903 HB3 -0.07 -0.11 0.14 -0.04 2.02 1.95 1in1A16 GLN 903 HG2 -0.05 -0.24 -0.30 -0.04 2.40 1.78 1in1A16 GLN 903 HG3 -0.06 0.24 -0.45 -0.04 2.39 2.08 1in1A16 GLN 903 HE21 -0.07 0.05 -0.23 -0.04 6.97 6.67 1in1A16 GLN 903 HE22 -0.05 0.07 -0.07 -0.04 7.69 7.60 1in1A16 VAL 904 H -0.25 0.58 -0.12 -0.55 8.24 7.90 1in1A16 VAL 904 HA -0.28 -0.13 0.58 -0.75 4.13 3.55 1in1A16 VAL 904 HB -1.35 -0.04 0.09 -0.04 2.12 0.78 1in1A16 VAL 904 HG13 -0.63 0.03 -0.16 -0.04 0.97 0.18 1in1A16 VAL 904 HG23 -0.15 0.03 -0.17 -0.04 0.95 0.62 1in1A16 SER 905 H 0.06 0.03 0.24 -0.55 8.46 8.24 1in1A16 SER 905 HA -0.04 0.28 0.95 -0.75 4.49 4.92 1in1A16 SER 905 HB2 0.04 0.10 0.08 -0.04 3.95 4.13 1in1A16 SER 905 HB3 0.08 -0.27 0.17 -0.04 3.93 3.88 1in1A16 PRO 906 HA -0.13 0.18 0.51 -0.51 4.44 4.50 1in1A16 PRO 906 HB2 0.16 0.04 0.04 -0.04 2.28 2.48 1in1A16 PRO 906 HB3 0.01 0.12 0.14 -0.04 2.02 2.25 1in1A16 PRO 906 HG2 0.14 -0.01 0.13 -0.04 2.03 2.25 1in1A16 PRO 906 HG3 0.08 0.13 0.12 -0.04 2.03 2.32 1in1A16 PRO 906 HD2 0.05 0.14 0.30 -0.04 3.68 4.13 1in1A16 PRO 906 HD3 -0.00 0.24 0.24 -0.04 3.65 4.09 1in1A16 GLU 907 H 0.12 0.21 -0.03 -0.55 8.60 8.36 1in1A16 GLU 907 HA 0.52 0.10 0.52 -0.75 4.29 4.67 1in1A16 GLU 907 HB2 0.16 0.03 0.09 -0.04 2.09 2.33 1in1A16 GLU 907 HB3 0.19 0.07 0.04 -0.04 1.99 2.25 1in1A16 GLU 907 HG2 0.17 0.08 0.04 -0.04 2.34 2.59 1in1A16 GLU 907 HG3 0.38 -0.02 0.03 -0.04 2.34 2.68 1in1A16 TRP 908 H 0.23 0.08 -0.52 -0.55 7.97 7.21 1in1A16 TRP 908 HA -0.02 0.16 0.38 -0.75 4.62 4.39 1in1A16 TRP 908 HB2 0.00 -0.17 0.15 -0.04 3.23 3.18 1in1A16 TRP 908 HB3 0.00 0.29 0.13 -0.04 3.23 3.61 1in1A16 TRP 908 HD1 -0.00 0.31 -0.49 -0.04 7.22 7.00 1in1A16 TRP 908 HE1 0.01 0.77 -0.30 -0.04 10.20 10.64 1in1A16 TRP 908 HE3 0.27 0.03 -0.18 -0.04 7.59 7.67 1in1A16 TRP 908 HZ2 -0.05 0.15 -0.09 -0.04 7.44 7.41 1in1A16 TRP 908 HZ3 0.64 0.04 -0.08 -0.04 7.13 7.69 1in1A16 TRP 908 HH2 0.01 0.07 -0.07 -0.04 7.19 7.16 1in1A16 ILE 909 H 0.02 0.23 -0.32 -0.55 8.25 7.63 1in1A16 ILE 909 HA -0.26 0.09 0.42 -0.75 4.18 3.68 1in1A16 ILE 909 HB -0.50 0.13 0.15 -0.04 1.89 1.63 1in1A16 ILE 909 HG12 -0.53 0.07 0.04 -0.04 1.49 1.03 1in1A16 ILE 909 HG13 0.82 -0.05 -0.03 -0.04 1.21 1.91 1in1A16 ILE 909 HG23 -0.32 0.01 -0.14 -0.04 0.93 0.44 1in1A16 ILE 909 HD13 -0.02 0.01 0.01 -0.04 0.88 0.84 1in1A16 TRP 910 H -0.32 0.18 -0.30 -0.55 7.97 6.99 1in1A16 TRP 910 HA -0.08 0.08 0.42 -0.75 4.62 4.28 1in1A16 TRP 910 HB2 -0.02 0.10 0.16 -0.04 3.23 3.43 1in1A16 TRP 910 HB3 -0.03 -0.03 -0.00 -0.04 3.23 3.13 1in1A16 TRP 910 HD1 0.04 -0.08 0.02 -0.04 7.22 7.15 1in1A16 TRP 910 HE1 0.05 -0.04 -0.09 -0.04 10.20 10.09 1in1A16 TRP 910 HE3 0.02 0.08 -0.09 -0.04 7.59 7.56 1in1A16 TRP 910 HZ2 0.07 0.03 -0.00 -0.04 7.44 7.50 1in1A16 TRP 910 HZ3 0.12 0.03 0.02 -0.04 7.13 7.26 1in1A16 TRP 910 HH2 0.11 0.02 0.01 -0.04 7.19 7.29 1in1A16 ALA 911 H 0.05 0.56 -0.04 -0.55 8.40 8.42 1in1A16 ALA 911 HA -0.05 0.06 0.41 -0.75 4.34 4.00 1in1A16 ALA 911 HB3 -0.05 0.00 0.06 -0.04 1.41 1.39 1in1A16 CYS 912 H -0.54 0.37 -0.41 -0.55 8.50 7.37 1in1A16 CYS 912 HA -0.65 0.12 0.25 -0.75 4.58 3.56 1in1A16 CYS 912 HB2 -1.87 -0.12 0.03 -0.04 2.97 0.96 1in1A16 CYS 912 HB3 -1.59 -0.04 0.19 -0.04 2.97 1.49 1in1A16 ILE 913 H -0.80 0.58 -0.13 -0.55 8.25 7.35 1in1A16 ILE 913 HA -0.74 -0.03 0.26 -0.75 4.18 2.92 1in1A16 ILE 913 HB -0.13 -0.06 0.16 -0.04 1.89 1.82 1in1A16 ILE 913 HG12 -0.72 -0.08 0.08 -0.04 1.49 0.72 1in1A16 ILE 913 HG13 -0.69 0.69 0.38 -0.04 1.21 1.55 1in1A16 ILE 913 HG23 -0.04 0.02 -0.05 -0.04 0.93 0.82 1in1A16 ILE 913 HD13 -0.02 -0.11 -0.16 -0.04 0.88 0.54 1in1A16 ARG 914 H -0.16 0.35 -0.26 -0.55 8.46 7.84 1in1A16 ARG 914 HA -0.07 0.05 0.34 -0.75 4.34 3.91 1in1A16 ARG 914 HB2 -0.04 0.05 0.10 -0.04 1.90 1.97 1in1A16 ARG 914 HB3 -0.08 0.01 0.05 -0.04 1.80 1.74 1in1A16 ARG 914 HG2 -0.02 0.02 0.01 -0.04 1.67 1.63 1in1A16 ARG 914 HG3 -0.02 -0.06 -0.02 -0.04 1.67 1.52 1in1A16 ARG 914 HD2 -0.06 0.10 -0.40 -0.04 3.22 2.82 1in1A16 ARG 914 HD3 -0.03 -0.01 -0.06 -0.04 3.22 3.08 1in1A16 LYS 915 H -0.19 0.46 -0.14 -0.55 8.42 7.99 1in1A16 LYS 915 HA -0.11 -0.07 0.32 -0.75 4.32 3.70 1in1A16 LYS 915 HB2 -0.29 0.06 0.16 -0.04 1.87 1.77 1in1A16 LYS 915 HB3 -0.16 0.01 0.09 -0.04 1.79 1.68 1in1A16 LYS 915 HG2 -0.13 0.00 0.17 -0.04 1.46 1.46 1in1A16 LYS 915 HG3 -0.15 -0.18 -0.02 -0.04 1.46 1.07 1in1A16 LYS 915 HD2 -0.08 -0.02 0.03 -0.04 1.69 1.59 1in1A16 LYS 915 HD3 -0.08 0.02 0.07 -0.04 1.68 1.64 1in1A16 LYS 915 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.88 1in1A16 LYS 915 HE3 -0.06 -0.02 0.02 -0.04 2.99 2.89 1in1A16 ARG 916 H -0.25 0.29 -1.29 -0.55 8.46 6.66 1in1A16 ARG 916 HA -0.21 -0.01 0.12 -0.75 4.34 3.49 1in1A16 ARG 916 HB2 -0.09 0.07 -0.45 -0.04 1.90 1.38 1in1A16 ARG 916 HB3 -0.09 -0.08 0.15 -0.04 1.80 1.74 1in1A16 ARG 916 HG2 -0.04 -0.14 0.03 -0.04 1.67 1.48 1in1A16 ARG 916 HG3 -0.08 -0.08 -0.00 -0.04 1.67 1.47 1in1A16 ARG 916 HD2 -0.03 -0.17 0.02 -0.04 3.22 3.00 1in1A16 ARG 916 HD3 -0.09 0.32 0.15 -0.04 3.22 3.56 1in1A16 ARG 917 H -0.26 0.03 -1.11 -0.55 8.46 6.57 1in1A16 ARG 917 HA -0.17 0.18 0.71 -0.75 4.34 4.30 1in1A16 ARG 917 HB2 -0.09 -0.02 -0.08 -0.04 1.90 1.67 1in1A16 ARG 917 HB3 -0.08 0.01 0.03 -0.04 1.80 1.72 1in1A16 ARG 917 HG2 -0.13 0.13 -0.15 -0.04 1.67 1.47 1in1A16 ARG 917 HG3 -0.08 -0.16 -0.02 -0.04 1.67 1.37 1in1A16 ARG 917 HD2 -0.08 0.04 -0.24 -0.04 3.22 2.90 1in1A16 ARG 917 HD3 -0.10 0.06 -0.05 -0.04 3.22 3.10 1in1A16 LEU 918 H -0.21 0.33 -0.06 -0.55 8.37 7.88 1in1A16 LEU 918 HA -0.57 -0.18 0.17 -0.75 4.35 3.01 1in1A16 LEU 918 HB2 0.07 0.04 0.01 -0.04 1.64 1.71 1in1A16 LEU 918 HB3 0.37 0.00 -0.08 -0.04 1.64 1.89 1in1A16 LEU 918 HG 0.19 0.07 -0.19 -0.04 1.64 1.67 1in1A16 LEU 918 HD13 -0.45 -0.05 -0.24 -0.04 0.93 0.14 1in1A16 LEU 918 HD23 -0.12 0.12 -0.24 -0.04 0.89 0.61 1in1A16 VAL 919 H -0.49 -0.07 0.04 -0.55 8.24 7.17 1in1A16 VAL 919 HA 0.01 0.25 0.75 -0.75 4.13 4.39 1in1A16 VAL 919 HB -0.06 0.02 0.08 -0.04 2.12 2.11 1in1A16 VAL 919 HG13 -0.42 0.09 -0.23 -0.04 0.97 0.37 1in1A16 VAL 919 HG23 0.09 -0.06 -0.25 -0.04 0.95 0.69 1in1A16 ALA 920 H 0.12 0.10 0.07 -0.55 8.40 8.15 1in1A16 ALA 920 HA 0.17 0.16 0.43 -0.75 4.34 4.35 1in1A16 ALA 920 HB3 0.09 0.01 0.05 -0.04 1.41 1.51 1in1A16 PRO 921 HA -0.47 -0.12 0.43 -0.51 4.44 3.77 1in1A16 PRO 921 HB2 -0.34 -0.05 -0.26 -0.04 2.28 1.59 1in1A16 PRO 921 HB3 -0.67 0.04 0.01 -0.04 2.02 1.36 1in1A16 PRO 921 HG2 -0.06 0.02 0.09 -0.04 2.03 2.04 1in1A16 PRO 921 HG3 -0.05 0.09 0.04 -0.04 2.03 2.07 1in1A16 PRO 921 HD2 0.09 0.05 0.21 -0.04 3.68 4.00 1in1A16 PRO 921 HD3 0.24 0.43 0.27 -0.04 3.65 4.54 1in1A16 CYS 922 H -0.04 -0.13 0.17 -0.55 8.50 7.95 1in1A16 CYS 922 HA -0.03 0.28 0.50 -0.75 4.58 4.58 1in1A16 CYS 922 HB2 0.07 0.09 -0.34 -0.04 2.97 2.75 1in1A16 CYS 922 HB3 0.05 -0.09 0.03 -0.04 2.97 2.93