============================================================================= 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 -2.524 2.074 -0.918 -99.200 -91.000 TYR 23 0.840 9.192 -3.595 1.866 -99.200 -91.000 PHE 31 1.000 2.493 -8.959 0.583 -99.200 -91.000 TYR 37 0.840 -7.530 -2.818 -2.141 -99.200 -91.000 PHE 38 1.000 0.363 0.651 -3.056 -99.200 -91.000 PHE 41 1.000 -5.798 -0.302 -3.909 -99.200 -91.000 PHE 49 1.000 15.106 -8.951 -3.304 -99.200 -91.000 HIS 56 0.900 4.639 6.431 -1.410 -99.200 -91.000 TRP 74 1.040 -0.430 6.289 3.190 -99.200 -91.000 TRP6 74 1.020 -0.111 5.265 1.048 -99.200 -91.000 TRP 76 1.040 -6.174 -0.411 6.519 -99.200 -91.000 TRP6 76 1.020 -6.447 -2.180 4.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1in1A17 GLY 835 H -0.07 0.17 -0.04 -0.55 8.43 7.94 1in1A17 GLY 835 HA2 -0.07 -0.05 0.18 -0.51 4.01 3.55 1in1A17 GLY 835 HA3 -0.07 0.05 0.21 -0.51 4.01 3.68 1in1A17 SER 836 H -0.30 0.24 0.07 -0.55 8.46 7.93 1in1A17 SER 836 HA -0.33 0.17 0.36 -0.75 4.49 3.93 1in1A17 SER 836 HB2 -0.72 -0.01 0.09 -0.04 3.95 3.26 1in1A17 SER 836 HB3 -0.86 0.04 -0.01 -0.04 3.93 3.06 1in1A17 ALA 837 H -0.65 0.03 -0.67 -0.55 8.40 6.56 1in1A17 ALA 837 HA -1.26 0.05 0.33 -0.75 4.34 2.71 1in1A17 ALA 837 HB3 -0.14 0.04 -0.01 -0.04 1.41 1.26 1in1A17 ASP 838 H -0.24 0.35 -0.26 -0.55 8.40 7.71 1in1A17 ASP 838 HA -0.12 0.08 0.38 -0.75 4.63 4.21 1in1A17 ASP 838 HB2 -0.08 0.05 0.11 -0.04 2.71 2.75 1in1A17 ASP 838 HB3 -0.10 -0.04 0.05 -0.04 2.70 2.57 1in1A17 GLU 839 H -0.30 0.38 -0.95 -0.55 8.60 7.17 1in1A17 GLU 839 HA -0.11 0.18 0.73 -0.75 4.29 4.33 1in1A17 GLU 839 HB2 -0.27 0.01 0.19 -0.04 2.09 1.98 1in1A17 GLU 839 HB3 -0.14 0.00 0.03 -0.04 1.99 1.85 1in1A17 GLU 839 HG2 -0.10 0.07 -0.08 -0.04 2.34 2.19 1in1A17 GLU 839 HG3 -0.13 -0.08 -0.07 -0.04 2.34 2.01 1in1A17 THR 840 H -0.21 0.19 -0.14 -0.55 8.28 7.58 1in1A17 THR 840 HA -0.03 0.27 0.80 -0.75 4.39 4.68 1in1A17 THR 840 HB 0.10 0.11 -0.03 -0.04 4.32 4.46 1in1A17 THR 840 HG23 -0.05 0.08 -0.21 -0.04 1.22 0.99 1in1A17 LEU 841 H -0.06 0.16 0.19 -0.55 8.37 8.12 1in1A17 LEU 841 HA -0.19 0.10 0.12 -0.75 4.35 3.63 1in1A17 LEU 841 HB2 -0.09 -0.03 0.05 -0.04 1.64 1.53 1in1A17 LEU 841 HB3 -0.07 0.00 0.01 -0.04 1.64 1.55 1in1A17 LEU 841 HG -0.36 -0.04 -0.03 -0.04 1.64 1.16 1in1A17 LEU 841 HD13 -0.06 0.01 -0.19 -0.04 0.93 0.65 1in1A17 LEU 841 HD23 -0.31 0.16 -0.19 -0.04 0.89 0.51 1in1A17 CYS 842 H -0.10 0.02 -0.91 -0.55 8.50 6.96 1in1A17 CYS 842 HA -0.07 0.01 0.27 -0.75 4.58 4.04 1in1A17 CYS 842 HB2 -0.09 -0.20 0.14 -0.04 2.97 2.79 1in1A17 CYS 842 HB3 -0.08 0.03 -0.40 -0.04 2.97 2.48 1in1A17 GLN 843 H -0.05 0.26 -0.97 -0.55 8.47 7.16 1in1A17 GLN 843 HA -0.03 0.16 0.70 -0.75 4.36 4.44 1in1A17 GLN 843 HB2 -0.02 -0.07 0.19 -0.04 2.15 2.21 1in1A17 GLN 843 HB3 -0.02 0.00 0.10 -0.04 2.02 2.06 1in1A17 GLN 843 HG2 -0.04 -0.18 -0.33 -0.04 2.40 1.80 1in1A17 GLN 843 HG3 -0.03 0.22 0.02 -0.04 2.39 2.56 1in1A17 GLN 843 HE21 -0.03 0.01 -0.11 -0.04 6.97 6.81 1in1A17 GLN 843 HE22 -0.03 -0.02 -0.05 -0.04 7.69 7.56 1in1A17 THR 844 H -0.03 0.30 -0.48 -0.55 8.28 7.53 1in1A17 THR 844 HA -0.01 0.00 0.34 -0.75 4.39 3.97 1in1A17 THR 844 HB -0.00 0.06 -0.50 -0.04 4.32 3.84 1in1A17 THR 844 HG23 0.03 -0.00 0.02 -0.04 1.22 1.23 1in1A17 LYS 845 H 0.02 0.26 0.26 -0.55 8.42 8.40 1in1A17 LYS 845 HA -0.10 0.10 0.62 -0.75 4.32 4.18 1in1A17 LYS 845 HB2 0.08 -0.05 -0.23 -0.04 1.87 1.64 1in1A17 LYS 845 HB3 0.22 0.08 -0.17 -0.04 1.79 1.88 1in1A17 LYS 845 HG2 0.15 0.00 -0.08 -0.04 1.46 1.50 1in1A17 LYS 845 HG3 0.40 -0.04 0.00 -0.04 1.46 1.78 1in1A17 LYS 845 HD2 -0.01 0.57 0.46 -0.04 1.69 2.67 1in1A17 LYS 845 HD3 0.05 -0.07 0.00 -0.04 1.68 1.63 1in1A17 LYS 845 HE2 -0.34 -0.06 0.07 -0.04 2.99 2.62 1in1A17 LYS 845 HE3 -0.12 -0.02 0.04 -0.04 2.99 2.86 1in1A17 VAL 846 H 0.04 0.16 0.15 -0.55 8.24 8.03 1in1A17 VAL 846 HA 0.02 0.06 0.39 -0.75 4.13 3.85 1in1A17 VAL 846 HB 0.29 -0.18 0.09 -0.04 2.12 2.28 1in1A17 VAL 846 HG13 0.01 0.05 -0.05 -0.04 0.97 0.93 1in1A17 VAL 846 HG23 -0.08 -0.11 -0.87 -0.04 0.95 -0.14 1in1A17 LEU 847 H 0.59 0.10 0.33 -0.55 8.37 8.84 1in1A17 LEU 847 HA -2.30 -0.11 0.47 -0.75 4.35 1.66 1in1A17 LEU 847 HB2 -0.08 0.12 0.16 -0.04 1.64 1.79 1in1A17 LEU 847 HB3 -0.05 0.02 0.04 -0.04 1.64 1.60 1in1A17 LEU 847 HG 0.30 -0.01 -0.19 -0.04 1.64 1.70 1in1A17 LEU 847 HD13 1.32 -0.08 0.15 -0.04 0.93 2.27 1in1A17 LEU 847 HD23 0.22 0.28 -2.89 -0.04 0.89 -1.53 1in1A17 LEU 848 H -1.57 0.05 0.22 -0.55 8.37 6.52 1in1A17 LEU 848 HA -0.31 0.27 0.78 -0.75 4.35 4.34 1in1A17 LEU 848 HB2 -0.43 -0.04 0.03 -0.04 1.64 1.16 1in1A17 LEU 848 HB3 -0.30 -0.03 0.12 -0.04 1.64 1.40 1in1A17 LEU 848 HG -0.21 0.20 -0.33 -0.04 1.64 1.25 1in1A17 LEU 848 HD13 -0.14 0.08 -0.04 -0.04 0.93 0.79 1in1A17 LEU 848 HD23 -0.14 -0.04 0.10 -0.04 0.89 0.76 1in1A17 ASP 849 H -0.22 0.23 0.12 -0.55 8.40 7.98 1in1A17 ASP 849 HA -0.16 0.09 0.41 -0.75 4.63 4.21 1in1A17 ASP 849 HB2 -0.14 0.18 0.27 -0.04 2.71 2.98 1in1A17 ASP 849 HB3 -0.11 -0.00 0.25 -0.04 2.70 2.81 1in1A17 ILE 850 H -0.44 0.44 -0.98 -0.55 8.25 6.72 1in1A17 ILE 850 HA -0.44 0.12 -0.12 -0.75 4.18 2.99 1in1A17 ILE 850 HB -1.53 -0.29 0.15 -0.04 1.89 0.18 1in1A17 ILE 850 HG12 -0.70 0.30 -0.05 -0.04 1.49 1.00 1in1A17 ILE 850 HG13 -0.81 0.01 0.15 -0.04 1.21 0.52 1in1A17 ILE 850 HG23 -0.67 -0.29 0.05 -0.04 0.93 -0.03 1in1A17 ILE 850 HD13 -0.41 -0.05 0.15 -0.04 0.88 0.53 1in1A17 PHE 851 H -1.23 0.15 0.01 -0.55 8.34 6.73 1in1A17 PHE 851 HA -0.14 0.09 0.27 -0.75 4.62 4.09 1in1A17 PHE 851 HB2 -1.32 0.00 0.06 -0.04 3.15 1.86 1in1A17 PHE 851 HB3 -0.36 0.09 0.19 -0.04 3.06 2.94 1in1A17 PHE 851 HD2 -1.76 0.04 -0.00 -0.04 7.28 5.52 1in1A17 PHE 851 HE2 -0.47 -0.05 -0.04 -0.04 7.38 6.79 1in1A17 PHE 851 HZ -0.12 -0.15 0.12 -0.04 7.32 7.13 1in1A17 THR 852 H -0.16 0.36 -2.08 -0.55 8.28 5.86 1in1A17 THR 852 HA -0.02 -0.03 0.07 -0.75 4.39 3.66 1in1A17 THR 852 HB -0.09 0.30 -0.11 -0.04 4.32 4.38 1in1A17 THR 852 HG23 -0.00 -0.01 -0.00 -0.04 1.22 1.16 1in1A17 GLY 853 H 0.05 0.14 -0.01 -0.55 8.43 8.07 1in1A17 GLY 853 HA2 0.09 0.03 0.31 -0.51 4.01 3.93 1in1A17 GLY 853 HA3 0.08 0.05 0.43 -0.51 4.01 4.05 1in1A17 VAL 854 H 0.14 1.42 -0.09 -0.55 8.24 9.17 1in1A17 VAL 854 HA 0.08 0.13 0.66 -0.75 4.13 4.24 1in1A17 VAL 854 HB 0.39 -0.10 0.26 -0.04 2.12 2.62 1in1A17 VAL 854 HG13 -0.02 -0.05 -0.21 -0.04 0.97 0.66 1in1A17 VAL 854 HG23 0.29 0.04 -0.24 -0.04 0.95 1.00 1in1A17 ARG 855 H 0.30 0.31 0.05 -0.55 8.46 8.57 1in1A17 ARG 855 HA 0.09 0.29 0.83 -0.75 4.34 4.80 1in1A17 ARG 855 HB2 0.03 -0.05 0.01 -0.04 1.90 1.85 1in1A17 ARG 855 HB3 0.11 0.06 0.04 -0.04 1.80 1.97 1in1A17 ARG 855 HG2 0.18 -0.00 0.40 -0.04 1.67 2.21 1in1A17 ARG 855 HG3 0.03 -1.61 0.63 -0.04 1.67 0.68 1in1A17 ARG 855 HD2 0.02 -0.13 -0.77 -0.04 3.22 2.30 1in1A17 ARG 855 HD3 0.06 -0.01 -0.05 -0.04 3.22 3.17 1in1A17 LEU 856 H -0.41 0.32 0.15 -0.55 8.37 7.88 1in1A17 LEU 856 HA -0.03 -0.53 0.17 -0.75 4.35 3.21 1in1A17 LEU 856 HB2 -0.26 -0.05 -0.23 -0.04 1.64 1.06 1in1A17 LEU 856 HB3 -0.22 0.04 -0.11 -0.04 1.64 1.31 1in1A17 LEU 856 HG -1.21 0.03 -0.04 -0.04 1.64 0.37 1in1A17 LEU 856 HD13 -0.37 -0.06 -1.15 -0.04 0.93 -0.69 1in1A17 LEU 856 HD23 -0.27 -0.02 -0.18 -0.04 0.89 0.39 1in1A17 TYR 857 H -0.03 0.21 0.41 -0.55 8.29 8.33 1in1A17 TYR 857 HA -0.19 0.03 0.67 -0.75 4.56 4.33 1in1A17 TYR 857 HB2 -0.13 0.16 0.11 -0.04 3.06 3.15 1in1A17 TYR 857 HB3 -0.13 -0.03 0.39 -0.04 2.98 3.17 1in1A17 TYR 857 HD2 -0.09 0.13 -0.15 -0.04 7.15 6.99 1in1A17 TYR 857 HE2 -0.07 -0.02 -0.08 -0.04 6.85 6.65 1in1A17 LEU 858 H -0.14 0.24 0.26 -0.55 8.37 8.18 1in1A17 LEU 858 HA -0.28 0.09 0.62 -0.75 4.35 4.02 1in1A17 LEU 858 HB2 -0.32 0.05 0.03 -0.04 1.64 1.36 1in1A17 LEU 858 HB3 0.03 -0.03 0.11 -0.04 1.64 1.71 1in1A17 LEU 858 HG 0.36 -0.03 -0.20 -0.04 1.64 1.72 1in1A17 LEU 858 HD13 0.05 0.04 -0.00 -0.04 0.93 0.97 1in1A17 LEU 858 HD23 -0.17 -0.01 -0.19 -0.04 0.89 0.48 1in1A17 PRO 859 HA -0.04 0.10 0.50 -0.51 4.44 4.49 1in1A17 PRO 859 HB2 -0.16 -0.18 0.06 -0.04 2.28 1.96 1in1A17 PRO 859 HB3 -0.31 0.17 0.16 -0.04 2.02 1.99 1in1A17 PRO 859 HG2 -0.16 -0.16 0.12 -0.04 2.03 1.79 1in1A17 PRO 859 HG3 -0.27 0.20 0.09 -0.04 2.03 2.01 1in1A17 PRO 859 HD2 -0.24 -0.04 0.30 -0.04 3.68 3.67 1in1A17 PRO 859 HD3 -0.80 0.56 0.46 -0.04 3.65 3.84 1in1A17 PRO 860 HA -2.35 0.11 0.43 -0.51 4.44 2.13 1in1A17 PRO 860 HB2 -0.30 0.04 0.02 -0.04 2.28 2.01 1in1A17 PRO 860 HB3 -0.49 0.06 0.11 -0.04 2.02 1.66 1in1A17 PRO 860 HG2 -0.16 0.02 0.06 -0.04 2.03 1.91 1in1A17 PRO 860 HG3 -0.11 0.05 0.09 -0.04 2.03 2.02 1in1A17 PRO 860 HD2 -0.08 0.08 0.28 -0.04 3.68 3.92 1in1A17 PRO 860 HD3 -0.14 0.22 0.26 -0.04 3.65 3.95 1in1A17 SER 861 H -0.23 0.08 -0.19 -0.55 8.46 7.58 1in1A17 SER 861 HA -0.09 0.12 0.47 -0.75 4.49 4.24 1in1A17 SER 861 HB2 -0.07 -0.04 0.08 -0.04 3.95 3.88 1in1A17 SER 861 HB3 -0.05 0.03 -0.05 -0.04 3.93 3.82 1in1A17 THR 862 H -0.17 0.14 -0.62 -0.55 8.28 7.08 1in1A17 THR 862 HA 0.01 0.07 0.44 -0.75 4.39 4.16 1in1A17 THR 862 HB -0.03 0.20 0.12 -0.04 4.32 4.57 1in1A17 THR 862 HG23 0.23 0.01 -0.29 -0.04 1.22 1.13 1in1A17 PRO 863 HA 0.11 0.10 0.51 -0.51 4.44 4.65 1in1A17 PRO 863 HB2 0.12 -0.01 0.03 -0.04 2.28 2.38 1in1A17 PRO 863 HB3 0.08 0.10 0.14 -0.04 2.02 2.30 1in1A17 PRO 863 HG2 0.17 -0.04 0.14 -0.04 2.03 2.27 1in1A17 PRO 863 HG3 0.11 0.06 0.12 -0.04 2.03 2.27 1in1A17 PRO 863 HD2 0.08 0.05 0.25 -0.04 3.68 4.03 1in1A17 PRO 863 HD3 0.06 0.25 0.26 -0.04 3.65 4.17 1in1A17 ASP 864 H 0.14 0.22 0.19 -0.55 8.40 8.40 1in1A17 ASP 864 HA 0.14 0.06 0.34 -0.75 4.63 4.42 1in1A17 ASP 864 HB2 0.27 -0.01 -0.49 -0.04 2.71 2.44 1in1A17 ASP 864 HB3 0.35 0.06 0.19 -0.04 2.70 3.26 1in1A17 PHE 865 H 0.26 0.31 -0.69 -0.55 8.34 7.67 1in1A17 PHE 865 HA 0.03 -0.00 0.21 -0.75 4.62 4.10 1in1A17 PHE 865 HB2 0.01 0.33 0.03 -0.04 3.15 3.49 1in1A17 PHE 865 HB3 0.03 -0.05 0.08 -0.04 3.06 3.07 1in1A17 PHE 865 HD2 -0.02 -0.01 -0.15 -0.04 7.28 7.05 1in1A17 PHE 865 HE2 -0.04 0.10 -0.26 -0.04 7.38 7.14 1in1A17 PHE 865 HZ -0.01 0.03 -0.09 -0.04 7.32 7.20 1in1A17 SER 866 H 0.21 0.10 -0.28 -0.55 8.46 7.94 1in1A17 SER 866 HA 0.05 0.05 0.29 -0.75 4.49 4.13 1in1A17 SER 866 HB2 0.10 -0.03 0.06 -0.04 3.95 4.04 1in1A17 SER 866 HB3 0.06 0.02 -0.07 -0.04 3.93 3.90 1in1A17 ARG 867 H 0.04 0.51 -0.60 -0.55 8.46 7.86 1in1A17 ARG 867 HA 0.03 0.15 0.80 -0.75 4.34 4.57 1in1A17 ARG 867 HB2 0.10 -0.05 0.13 -0.04 1.90 2.05 1in1A17 ARG 867 HB3 0.00 0.05 0.02 -0.04 1.80 1.84 1in1A17 ARG 867 HG2 0.05 -0.13 -0.09 -0.04 1.67 1.46 1in1A17 ARG 867 HG3 0.03 -0.01 -0.03 -0.04 1.67 1.62 1in1A17 ARG 867 HD2 0.00 0.13 -0.02 -0.04 3.22 3.29 1in1A17 ARG 867 HD3 0.03 0.06 -0.19 -0.04 3.22 3.08 1in1A17 LEU 868 H 0.08 0.38 0.09 -0.55 8.37 8.38 1in1A17 LEU 868 HA 0.16 -0.03 0.36 -0.75 4.35 4.08 1in1A17 LEU 868 HB2 -0.08 -0.01 0.04 -0.04 1.64 1.55 1in1A17 LEU 868 HB3 -0.08 -0.00 -0.02 -0.04 1.64 1.50 1in1A17 LEU 868 HG 0.16 0.02 -0.08 -0.04 1.64 1.70 1in1A17 LEU 868 HD13 0.12 0.06 -0.13 -0.04 0.93 0.95 1in1A17 LEU 868 HD23 -0.24 -0.02 0.03 -0.04 0.89 0.63 1in1A17 ARG 869 H -0.48 0.56 -0.49 -0.55 8.46 7.50 1in1A17 ARG 869 HA -0.32 -0.00 0.43 -0.75 4.34 3.70 1in1A17 ARG 869 HB2 -1.12 0.12 -0.03 -0.04 1.90 0.84 1in1A17 ARG 869 HB3 -0.33 -0.05 0.08 -0.04 1.80 1.45 1in1A17 ARG 869 HG2 -0.26 -0.03 -0.01 -0.04 1.67 1.34 1in1A17 ARG 869 HG3 -0.84 0.02 -0.06 -0.04 1.67 0.76 1in1A17 ARG 869 HD2 -0.07 0.01 -0.06 -0.04 3.22 3.06 1in1A17 ARG 869 HD3 0.16 0.00 -0.05 -0.04 3.22 3.28 1in1A17 ARG 870 H -0.14 0.19 0.03 -0.55 8.46 7.98 1in1A17 ARG 870 HA -0.00 -0.01 0.28 -0.75 4.34 3.85 1in1A17 ARG 870 HB2 -0.01 -0.02 0.18 -0.04 1.90 2.01 1in1A17 ARG 870 HB3 0.05 0.06 0.09 -0.04 1.80 1.95 1in1A17 ARG 870 HG2 0.05 -0.01 0.02 -0.04 1.67 1.68 1in1A17 ARG 870 HG3 0.07 0.03 0.09 -0.04 1.67 1.82 1in1A17 ARG 870 HD2 0.01 -0.03 0.04 -0.04 3.22 3.20 1in1A17 ARG 870 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 1in1A17 TYR 871 H 0.09 0.88 -0.87 -0.55 8.29 7.84 1in1A17 TYR 871 HA 0.19 0.07 0.54 -0.75 4.56 4.61 1in1A17 TYR 871 HB2 0.13 -0.10 -0.20 -0.04 3.06 2.85 1in1A17 TYR 871 HB3 0.01 -0.12 -0.16 -0.04 2.98 2.67 1in1A17 TYR 871 HD2 0.42 -0.06 0.01 -0.04 7.15 7.49 1in1A17 TYR 871 HE2 0.30 0.09 0.27 -0.04 6.85 7.46 1in1A17 PHE 872 H -0.13 0.74 0.20 -0.55 8.34 8.59 1in1A17 PHE 872 HA -1.49 -0.09 0.42 -0.75 4.62 2.70 1in1A17 PHE 872 HB2 -0.51 -0.02 0.30 -0.04 3.15 2.87 1in1A17 PHE 872 HB3 -0.37 -0.09 0.37 -0.04 3.06 2.93 1in1A17 PHE 872 HD2 -0.90 -0.01 -0.18 -0.04 7.28 6.15 1in1A17 PHE 872 HE2 -0.31 -0.17 0.11 -0.04 7.38 6.98 1in1A17 PHE 872 HZ -0.04 0.29 0.20 -0.04 7.32 7.72 1in1A17 VAL 873 H 0.15 0.19 0.03 -0.55 8.24 8.06 1in1A17 VAL 873 HA 0.24 -0.08 -0.08 -0.75 4.13 3.45 1in1A17 VAL 873 HB 0.00 -0.12 -0.07 -0.04 2.12 1.88 1in1A17 VAL 873 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.67 1in1A17 VAL 873 HG23 0.03 0.04 -0.26 -0.04 0.95 0.72 1in1A17 ALA 874 H -0.04 0.09 -1.24 -0.55 8.40 6.66 1in1A17 ALA 874 HA 0.07 -0.08 0.35 -0.75 4.34 3.93 1in1A17 ALA 874 HB3 0.15 -0.03 0.20 -0.04 1.41 1.69 1in1A17 PHE 875 H 0.21 0.73 0.29 -0.55 8.34 9.02 1in1A17 PHE 875 HA -0.16 -0.06 0.33 -0.75 4.62 3.98 1in1A17 PHE 875 HB2 -0.24 -0.13 0.05 -0.04 3.15 2.78 1in1A17 PHE 875 HB3 -0.30 0.16 0.10 -0.04 3.06 2.99 1in1A17 PHE 875 HD2 -0.57 -0.11 0.19 -0.04 7.28 6.75 1in1A17 PHE 875 HE2 -1.58 0.02 0.05 -0.04 7.38 5.82 1in1A17 PHE 875 HZ -4.12 -0.06 -0.03 -0.04 7.32 3.07 1in1A17 ASP 876 H 0.08 -0.09 -0.51 -0.55 8.40 7.33 1in1A17 ASP 876 HA 0.05 0.11 0.30 -0.75 4.63 4.34 1in1A17 ASP 876 HB2 0.02 0.04 -0.37 -0.04 2.71 2.36 1in1A17 ASP 876 HB3 0.02 -0.16 0.13 -0.04 2.70 2.65 1in1A17 GLY 877 H 0.07 -0.10 -0.12 -0.55 8.43 7.73 1in1A17 GLY 877 HA2 0.13 0.08 0.64 -0.51 4.01 4.36 1in1A17 GLY 877 HA3 0.27 0.06 0.25 -0.51 4.01 4.08 1in1A17 ASP 878 H 0.37 0.34 0.08 -0.55 8.40 8.64 1in1A17 ASP 878 HA 0.06 0.13 0.62 -0.75 4.63 4.69 1in1A17 ASP 878 HB2 0.07 -0.02 -0.22 -0.04 2.71 2.51 1in1A17 ASP 878 HB3 0.01 -0.01 -0.12 -0.04 2.70 2.54 1in1A17 LEU 879 H -0.05 0.24 0.14 -0.55 8.37 8.16 1in1A17 LEU 879 HA -0.22 0.28 0.89 -0.75 4.35 4.55 1in1A17 LEU 879 HB2 -0.12 -0.04 0.05 -0.04 1.64 1.49 1in1A17 LEU 879 HB3 -0.09 -0.00 -0.03 -0.04 1.64 1.48 1in1A17 LEU 879 HG -0.37 -0.09 0.23 -0.04 1.64 1.37 1in1A17 LEU 879 HD13 -1.01 -0.04 -0.18 -0.04 0.93 -0.33 1in1A17 LEU 879 HD23 -0.28 -0.03 0.04 -0.04 0.89 0.58 1in1A17 VAL 880 H -0.07 0.23 0.05 -0.55 8.24 7.90 1in1A17 VAL 880 HA -0.10 0.09 0.95 -0.75 4.13 4.32 1in1A17 VAL 880 HB -0.13 0.19 0.19 -0.04 2.12 2.32 1in1A17 VAL 880 HG13 -0.11 -0.13 -0.09 -0.04 0.97 0.61 1in1A17 VAL 880 HG23 -0.06 -0.03 -0.10 -0.04 0.95 0.73 1in1A17 GLN 881 H -0.23 0.11 0.16 -0.55 8.47 7.96 1in1A17 GLN 881 HA -0.15 0.04 0.43 -0.75 4.36 3.92 1in1A17 GLN 881 HB2 -0.88 0.00 0.02 -0.04 2.15 1.25 1in1A17 GLN 881 HB3 -0.47 -0.05 0.01 -0.04 2.02 1.47 1in1A17 GLN 881 HG2 -0.10 0.01 0.01 -0.04 2.40 2.28 1in1A17 GLN 881 HG3 -0.14 0.01 0.03 -0.04 2.39 2.25 1in1A17 GLN 881 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 1in1A17 GLN 881 HE22 -0.03 0.02 -0.00 -0.04 7.69 7.64 1in1A17 GLU 882 H -0.38 0.15 0.12 -0.55 8.60 7.95 1in1A17 GLU 882 HA -1.38 0.13 0.26 -0.75 4.29 2.55 1in1A17 GLU 882 HB2 -0.46 0.05 0.13 -0.04 2.09 1.78 1in1A17 GLU 882 HB3 -0.12 -0.14 0.13 -0.04 1.99 1.82 1in1A17 GLU 882 HG2 -0.28 0.01 -0.22 -0.04 2.34 1.81 1in1A17 GLU 882 HG3 -0.31 0.06 -0.01 -0.04 2.34 2.04 1in1A17 PHE 883 H 0.01 0.06 -0.17 -0.55 8.34 7.68 1in1A17 PHE 883 HA -0.13 0.07 0.39 -0.75 4.62 4.20 1in1A17 PHE 883 HB2 -0.07 0.02 0.17 -0.04 3.15 3.23 1in1A17 PHE 883 HB3 -0.09 -0.04 0.09 -0.04 3.06 2.98 1in1A17 PHE 883 HD2 -0.07 -0.02 -0.01 -0.04 7.28 7.13 1in1A17 PHE 883 HE2 -0.04 -0.00 -0.04 -0.04 7.38 7.26 1in1A17 PHE 883 HZ -0.03 0.01 -0.04 -0.04 7.32 7.23 1in1A17 ASP 884 H -0.47 0.94 -1.25 -0.55 8.40 7.07 1in1A17 ASP 884 HA -0.21 0.00 0.74 -0.75 4.63 4.41 1in1A17 ASP 884 HB2 -0.57 -0.16 0.17 -0.04 2.71 2.11 1in1A17 ASP 884 HB3 -0.28 -0.04 0.08 -0.04 2.70 2.41 1in1A17 MET 885 H -0.13 -0.02 0.10 -0.55 8.47 7.86 1in1A17 MET 885 HA -0.11 0.11 0.71 -0.75 4.52 4.47 1in1A17 MET 885 HB2 -0.09 0.02 -0.23 -0.04 2.15 1.80 1in1A17 MET 885 HB3 -0.14 0.06 -0.18 -0.04 2.03 1.73 1in1A17 MET 885 HG2 -0.20 -0.00 -0.25 -0.04 2.63 2.13 1in1A17 MET 885 HG3 -0.11 0.32 -0.22 -0.04 2.56 2.51 1in1A17 MET 885 HE3 -0.63 -0.04 -0.14 -0.04 2.10 1.25 1in1A17 THR 886 H -0.08 0.08 0.18 -0.55 8.28 7.91 1in1A17 THR 886 HA -0.04 0.07 0.42 -0.75 4.39 4.08 1in1A17 THR 886 HB -0.03 0.04 0.09 -0.04 4.32 4.38 1in1A17 THR 886 HG23 -0.04 -0.01 0.13 -0.04 1.22 1.26 1in1A17 SER 887 H -0.05 -0.19 -0.54 -0.55 8.46 7.14 1in1A17 SER 887 HA -0.02 0.12 0.81 -0.75 4.49 4.64 1in1A17 SER 887 HB2 -0.03 -0.13 0.01 -0.04 3.95 3.76 1in1A17 SER 887 HB3 -0.02 0.01 -0.03 -0.04 3.93 3.85 1in1A17 ALA 888 H -0.06 1.19 0.34 -0.55 8.40 9.33 1in1A17 ALA 888 HA -0.03 -0.11 0.27 -0.75 4.34 3.72 1in1A17 ALA 888 HB3 -0.06 -0.02 0.09 -0.04 1.41 1.38 1in1A17 THR 889 H 0.00 0.16 0.26 -0.55 8.28 8.15 1in1A17 THR 889 HA -0.02 0.21 0.96 -0.75 4.39 4.79 1in1A17 THR 889 HB 0.08 -0.07 0.06 -0.04 4.32 4.35 1in1A17 THR 889 HG23 0.32 -0.36 0.20 -0.04 1.22 1.34 1in1A17 HIS 890 HA -0.13 -0.10 1.06 -0.75 4.63 4.70 1in1A17 HIS 890 HB2 -0.10 -0.19 -2.11 -0.04 3.26 0.82 1in1A17 HIS 890 HB3 -0.31 -0.09 -0.07 -0.04 3.20 2.69 1in1A17 HIS 890 HD2 -0.65 -0.12 -0.07 -0.04 6.97 6.08 1in1A17 HIS 890 HE1 0.08 0.11 -0.09 -0.04 7.75 7.80 1in1A17 VAL 891 H -0.13 0.80 0.51 -0.55 8.24 8.86 1in1A17 VAL 891 HA -0.01 -0.40 1.03 -0.75 4.13 4.00 1in1A17 VAL 891 HB 0.23 0.15 -0.07 -0.04 2.12 2.38 1in1A17 VAL 891 HG13 0.07 0.10 -0.14 -0.04 0.97 0.96 1in1A17 VAL 891 HG23 -0.06 -0.10 -0.20 -0.04 0.95 0.55 1in1A17 LEU 892 H -0.45 0.87 0.21 -0.55 8.37 8.44 1in1A17 LEU 892 HA -0.22 0.03 0.56 -0.75 4.35 3.96 1in1A17 LEU 892 HB2 -0.36 -0.02 -0.06 -0.04 1.64 1.17 1in1A17 LEU 892 HB3 -0.37 -0.03 0.21 -0.04 1.64 1.42 1in1A17 LEU 892 HG -0.15 0.04 -0.17 -0.04 1.64 1.33 1in1A17 LEU 892 HD13 -0.18 -0.01 -0.18 -0.04 0.93 0.52 1in1A17 LEU 892 HD23 -0.10 -0.03 -0.05 -0.04 0.89 0.67 1in1A17 GLY 893 H -0.13 0.79 0.27 -0.55 8.43 8.81 1in1A17 GLY 893 HA2 -0.06 -0.08 0.42 -0.51 4.01 3.78 1in1A17 GLY 893 HA3 -0.08 -0.06 0.37 -0.51 4.01 3.74 1in1A17 SER 894 H -0.03 0.04 0.07 -0.55 8.46 7.99 1in1A17 SER 894 HA -0.01 -0.04 0.34 -0.75 4.49 4.02 1in1A17 SER 894 HB2 0.07 0.57 0.31 -0.04 3.95 4.86 1in1A17 SER 894 HB3 0.04 -0.19 0.08 -0.04 3.93 3.82 1in1A17 ARG 895 H 0.00 -0.15 0.10 -0.55 8.46 7.86 1in1A17 ARG 895 HA 0.01 0.28 0.51 -0.75 4.34 4.39 1in1A17 ARG 895 HB2 -0.04 0.17 -0.22 -0.04 1.90 1.77 1in1A17 ARG 895 HB3 -0.05 0.04 -0.35 -0.04 1.80 1.40 1in1A17 ARG 895 HG2 -0.03 -0.08 -0.09 -0.04 1.67 1.43 1in1A17 ARG 895 HG3 -0.02 -0.12 -0.05 -0.04 1.67 1.44 1in1A17 ARG 895 HD2 -0.03 -0.01 -0.08 -0.04 3.22 3.06 1in1A17 ARG 895 HD3 -0.04 0.14 -0.07 -0.04 3.22 3.21 1in1A17 ASP 896 H -0.01 -0.10 0.07 -0.55 8.40 7.81 1in1A17 ASP 896 HA -0.02 0.09 0.27 -0.75 4.63 4.21 1in1A17 ASP 896 HB2 -0.01 0.03 0.10 -0.04 2.71 2.80 1in1A17 ASP 896 HB3 -0.00 -0.07 0.06 -0.04 2.70 2.64 1in1A17 LYS 897 H -0.03 0.00 -0.23 -0.55 8.42 7.61 1in1A17 LYS 897 HA -0.06 -0.05 0.28 -0.75 4.32 3.73 1in1A17 LYS 897 HB2 -0.23 0.19 -0.11 -0.04 1.87 1.68 1in1A17 LYS 897 HB3 -0.17 -0.11 -0.14 -0.04 1.79 1.34 1in1A17 LYS 897 HG2 -0.25 -0.05 -0.10 -0.04 1.46 1.02 1in1A17 LYS 897 HG3 -0.05 -0.18 -0.11 -0.04 1.46 1.08 1in1A17 LYS 897 HD2 -0.04 0.22 -0.35 -0.04 1.69 1.48 1in1A17 LYS 897 HD3 -0.06 0.06 -0.20 -0.04 1.68 1.44 1in1A17 LYS 897 HE2 0.16 -0.00 -0.33 -0.04 2.99 2.77 1in1A17 LYS 897 HE3 0.04 -0.56 -0.77 -0.04 2.99 1.66 1in1A17 ASN 898 H -0.05 1.57 -0.61 -0.55 8.53 8.89 1in1A17 ASN 898 HA -0.05 0.05 0.56 -0.75 4.76 4.56 1in1A17 ASN 898 HB2 -0.09 -0.05 -0.43 -0.04 2.88 2.26 1in1A17 ASN 898 HB3 -0.06 -0.03 -0.14 -0.04 2.79 2.51 1in1A17 ASN 898 HD21 -0.06 0.01 -0.56 -0.04 7.03 6.38 1in1A17 ASN 898 HD22 -0.05 0.36 -1.28 -0.04 7.74 6.72 1in1A17 PRO 899 HA -0.04 -0.01 0.27 -0.51 4.44 4.14 1in1A17 PRO 899 HB2 -0.03 0.04 -0.02 -0.04 2.28 2.23 1in1A17 PRO 899 HB3 -0.03 -0.06 -0.00 -0.04 2.02 1.89 1in1A17 PRO 899 HG2 -0.03 0.06 -0.04 -0.04 2.03 1.98 1in1A17 PRO 899 HG3 -0.03 0.00 0.01 -0.04 2.03 1.97 1in1A17 PRO 899 HD2 -0.04 0.09 0.14 -0.04 3.68 3.83 1in1A17 PRO 899 HD3 -0.03 0.42 0.06 -0.04 3.65 4.06 1in1A17 ALA 900 H -0.05 0.06 -0.48 -0.55 8.40 7.38 1in1A17 ALA 900 HA -0.05 0.09 0.55 -0.75 4.34 4.18 1in1A17 ALA 900 HB3 -0.04 0.02 -0.00 -0.04 1.41 1.34 1in1A17 ALA 901 H -0.08 0.10 -0.75 -0.55 8.40 7.13 1in1A17 ALA 901 HA -0.16 0.66 0.44 -0.75 4.34 4.53 1in1A17 ALA 901 HB3 -0.08 -0.08 -0.39 -0.04 1.41 0.81 1in1A17 GLN 902 H -0.23 -0.08 0.25 -0.55 8.47 7.86 1in1A17 GLN 902 HA -0.23 0.22 0.90 -0.75 4.36 4.49 1in1A17 GLN 902 HB2 -0.98 -0.01 0.15 -0.04 2.15 1.27 1in1A17 GLN 902 HB3 -0.30 -0.14 -0.05 -0.04 2.02 1.49 1in1A17 GLN 902 HG2 -0.60 0.23 -0.23 -0.04 2.40 1.76 1in1A17 GLN 902 HG3 -0.44 -0.03 -0.05 -0.04 2.39 1.83 1in1A17 GLN 902 HE21 -0.10 -0.06 0.02 -0.04 6.97 6.79 1in1A17 GLN 902 HE22 -0.16 0.10 -0.03 -0.04 7.69 7.56 1in1A17 GLN 903 H -0.14 0.20 -0.00 -0.55 8.47 7.98 1in1A17 GLN 903 HA -0.11 0.52 0.64 -0.75 4.36 4.65 1in1A17 GLN 903 HB2 -0.07 0.03 0.12 -0.04 2.15 2.18 1in1A17 GLN 903 HB3 -0.06 -0.16 0.13 -0.04 2.02 1.88 1in1A17 GLN 903 HG2 -0.04 -0.28 -0.39 -0.04 2.40 1.66 1in1A17 GLN 903 HG3 -0.06 0.26 -0.58 -0.04 2.39 1.96 1in1A17 GLN 903 HE21 -0.10 -0.04 -0.27 -0.04 6.97 6.52 1in1A17 GLN 903 HE22 -0.07 0.12 -0.07 -0.04 7.69 7.63 1in1A17 VAL 904 H -0.26 0.59 -0.22 -0.55 8.24 7.80 1in1A17 VAL 904 HA -0.24 -0.13 0.50 -0.75 4.13 3.50 1in1A17 VAL 904 HB -1.12 -0.08 0.10 -0.04 2.12 0.98 1in1A17 VAL 904 HG13 -0.68 0.04 -0.14 -0.04 0.97 0.15 1in1A17 VAL 904 HG23 -0.21 0.05 -0.18 -0.04 0.95 0.57 1in1A17 SER 905 H 0.07 0.01 0.23 -0.55 8.46 8.22 1in1A17 SER 905 HA -0.02 0.29 0.92 -0.75 4.49 4.93 1in1A17 SER 905 HB2 0.06 0.03 0.07 -0.04 3.95 4.07 1in1A17 SER 905 HB3 0.10 -0.24 0.18 -0.04 3.93 3.94 1in1A17 PRO 906 HA -0.18 0.16 0.51 -0.51 4.44 4.41 1in1A17 PRO 906 HB2 0.43 0.01 0.03 -0.04 2.28 2.71 1in1A17 PRO 906 HB3 0.13 0.12 0.14 -0.04 2.02 2.37 1in1A17 PRO 906 HG2 0.20 -0.01 0.13 -0.04 2.03 2.32 1in1A17 PRO 906 HG3 0.14 0.13 0.12 -0.04 2.03 2.38 1in1A17 PRO 906 HD2 0.08 0.12 0.30 -0.04 3.68 4.14 1in1A17 PRO 906 HD3 0.04 0.24 0.24 -0.04 3.65 4.13 1in1A17 GLU 907 H 0.16 0.18 -0.04 -0.55 8.60 8.35 1in1A17 GLU 907 HA 0.58 0.09 0.45 -0.75 4.29 4.65 1in1A17 GLU 907 HB2 0.19 -0.01 0.07 -0.04 2.09 2.30 1in1A17 GLU 907 HB3 0.22 0.09 0.04 -0.04 1.99 2.30 1in1A17 GLU 907 HG2 0.20 0.08 0.04 -0.04 2.34 2.61 1in1A17 GLU 907 HG3 0.33 -0.07 0.01 -0.04 2.34 2.57 1in1A17 TRP 908 H 0.26 0.02 -0.55 -0.55 7.97 7.14 1in1A17 TRP 908 HA 0.08 0.18 0.36 -0.75 4.62 4.48 1in1A17 TRP 908 HB2 0.05 -0.19 0.13 -0.04 3.23 3.18 1in1A17 TRP 908 HB3 0.03 0.20 0.15 -0.04 3.23 3.56 1in1A17 TRP 908 HD1 0.08 0.31 -0.64 -0.04 7.22 6.93 1in1A17 TRP 908 HE1 0.10 0.65 -0.36 -0.04 10.20 10.54 1in1A17 TRP 908 HE3 0.12 -0.02 -0.12 -0.04 7.59 7.52 1in1A17 TRP 908 HZ2 0.02 0.14 -0.11 -0.04 7.44 7.45 1in1A17 TRP 908 HZ3 -0.29 0.03 -0.05 -0.04 7.13 6.77 1in1A17 TRP 908 HH2 0.07 0.06 -0.05 -0.04 7.19 7.23 1in1A17 ILE 909 H 0.23 0.25 -0.09 -0.55 8.25 8.09 1in1A17 ILE 909 HA 0.86 0.05 0.33 -0.75 4.18 4.67 1in1A17 ILE 909 HB -0.52 0.04 0.17 -0.04 1.89 1.53 1in1A17 ILE 909 HG12 0.02 0.03 0.07 -0.04 1.49 1.57 1in1A17 ILE 909 HG13 -0.26 -0.01 0.05 -0.04 1.21 0.95 1in1A17 ILE 909 HG23 -0.27 -0.01 -0.13 -0.04 0.93 0.48 1in1A17 ILE 909 HD13 -0.14 0.01 0.01 -0.04 0.88 0.72 1in1A17 TRP 910 H -0.45 0.23 -0.41 -0.55 7.97 6.79 1in1A17 TRP 910 HA 0.06 0.04 0.35 -0.75 4.62 4.32 1in1A17 TRP 910 HB2 0.06 0.00 0.13 -0.04 3.23 3.37 1in1A17 TRP 910 HB3 0.04 0.02 -0.04 -0.04 3.23 3.21 1in1A17 TRP 910 HD1 0.10 -0.11 -0.04 -0.04 7.22 7.13 1in1A17 TRP 910 HE1 0.10 -0.13 -0.16 -0.04 10.20 9.97 1in1A17 TRP 910 HE3 0.16 0.08 -0.14 -0.04 7.59 7.65 1in1A17 TRP 910 HZ2 0.10 0.02 -0.01 -0.04 7.44 7.50 1in1A17 TRP 910 HZ3 0.14 0.04 -0.03 -0.04 7.13 7.24 1in1A17 TRP 910 HH2 0.09 0.01 -0.00 -0.04 7.19 7.25 1in1A17 ALA 911 H 0.23 0.45 0.03 -0.55 8.40 8.56 1in1A17 ALA 911 HA 0.04 -0.00 0.31 -0.75 4.34 3.93 1in1A17 ALA 911 HB3 0.04 -0.01 0.10 -0.04 1.41 1.50 1in1A17 CYS 912 H -0.28 0.55 -0.74 -0.55 8.50 7.47 1in1A17 CYS 912 HA -0.45 0.06 0.36 -0.75 4.58 3.79 1in1A17 CYS 912 HB2 -0.98 0.11 0.11 -0.04 2.97 2.16 1in1A17 CYS 912 HB3 -1.15 -0.18 -0.20 -0.04 2.97 1.40 1in1A17 ILE 913 HA -0.52 -0.13 0.27 -0.75 4.18 3.04 1in1A17 ILE 913 HB -0.46 -0.08 0.18 -0.04 1.89 1.49 1in1A17 ILE 913 HG12 -0.22 0.12 -0.21 -0.04 1.49 1.14 1in1A17 ILE 913 HG13 -0.76 -0.18 0.08 -0.04 1.21 0.31 1in1A17 ILE 913 HG23 0.13 0.00 0.03 -0.04 0.93 1.05 1in1A17 ILE 913 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.81 1in1A17 ARG 914 H -0.12 0.72 -0.66 -0.55 8.46 7.85 1in1A17 ARG 914 HA -0.06 -0.01 0.43 -0.75 4.34 3.95 1in1A17 ARG 914 HB2 0.05 -0.06 -0.08 -0.04 1.90 1.77 1in1A17 ARG 914 HB3 -0.02 0.03 -0.08 -0.04 1.80 1.70 1in1A17 ARG 914 HG2 0.00 -0.10 -0.08 -0.04 1.67 1.46 1in1A17 ARG 914 HG3 -0.02 0.01 -0.11 -0.04 1.67 1.50 1in1A17 ARG 914 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 1in1A17 ARG 914 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.13 1in1A17 LYS 915 H -0.16 0.55 -0.17 -0.55 8.42 8.08 1in1A17 LYS 915 HA -0.08 0.01 0.60 -0.75 4.32 4.09 1in1A17 LYS 915 HB2 -0.17 0.12 0.28 -0.04 1.87 2.06 1in1A17 LYS 915 HB3 -0.09 -0.08 0.15 -0.04 1.79 1.72 1in1A17 LYS 915 HG2 -0.07 -0.02 0.11 -0.04 1.46 1.44 1in1A17 LYS 915 HG3 -0.07 -0.14 0.09 -0.04 1.46 1.30 1in1A17 LYS 915 HD2 -0.04 -0.05 0.05 -0.04 1.69 1.62 1in1A17 LYS 915 HD3 -0.05 0.02 0.07 -0.04 1.68 1.69 1in1A17 LYS 915 HE2 -0.02 -0.05 0.00 -0.04 2.99 2.89 1in1A17 LYS 915 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1in1A17 ARG 916 H -0.21 0.34 -0.59 -0.55 8.46 7.45 1in1A17 ARG 916 HA -0.22 -0.15 0.03 -0.75 4.34 3.25 1in1A17 ARG 916 HB2 -0.11 0.14 -0.60 -0.04 1.90 1.29 1in1A17 ARG 916 HB3 -0.11 -0.04 0.11 -0.04 1.80 1.73 1in1A17 ARG 916 HG2 -0.16 0.07 -0.01 -0.04 1.67 1.54 1in1A17 ARG 916 HG3 -0.10 -0.00 -0.05 -0.04 1.67 1.48 1in1A17 ARG 916 HD2 -0.12 0.07 0.13 -0.04 3.22 3.26 1in1A17 ARG 916 HD3 -0.15 -0.34 0.14 -0.04 3.22 2.82 1in1A17 ARG 917 H -0.19 0.09 -0.95 -0.55 8.46 6.86 1in1A17 ARG 917 HA -0.13 0.27 0.77 -0.75 4.34 4.49 1in1A17 ARG 917 HB2 -0.05 0.01 -0.08 -0.04 1.90 1.74 1in1A17 ARG 917 HB3 -0.06 0.01 0.02 -0.04 1.80 1.72 1in1A17 ARG 917 HG2 -0.10 0.01 -0.21 -0.04 1.67 1.32 1in1A17 ARG 917 HG3 -0.05 -0.12 -0.04 -0.04 1.67 1.41 1in1A17 ARG 917 HD2 -0.07 -0.04 -0.20 -0.04 3.22 2.88 1in1A17 ARG 917 HD3 -0.10 -0.15 -0.32 -0.04 3.22 2.61 1in1A17 LEU 918 H -0.13 0.37 0.15 -0.55 8.37 8.21 1in1A17 LEU 918 HA -0.43 -0.20 0.17 -0.75 4.35 3.13 1in1A17 LEU 918 HB2 0.10 0.02 0.07 -0.04 1.64 1.79 1in1A17 LEU 918 HB3 0.39 0.03 -0.09 -0.04 1.64 1.92 1in1A17 LEU 918 HG 0.48 -0.09 -0.11 -0.04 1.64 1.88 1in1A17 LEU 918 HD13 -0.56 -0.12 -0.69 -0.04 0.93 -0.47 1in1A17 LEU 918 HD23 0.04 -0.15 -0.22 -0.04 0.89 0.52 1in1A17 VAL 919 H -0.41 -0.07 0.02 -0.55 8.24 7.23 1in1A17 VAL 919 HA 0.06 0.24 0.74 -0.75 4.13 4.42 1in1A17 VAL 919 HB 0.02 -0.03 0.10 -0.04 2.12 2.17 1in1A17 VAL 919 HG13 -0.22 -0.00 -0.24 -0.04 0.97 0.47 1in1A17 VAL 919 HG23 0.09 -0.04 -0.26 -0.04 0.95 0.70 1in1A17 ALA 920 H 0.17 0.10 0.06 -0.55 8.40 8.19 1in1A17 ALA 920 HA 0.22 0.18 0.46 -0.75 4.34 4.45 1in1A17 ALA 920 HB3 0.13 0.00 0.06 -0.04 1.41 1.56 1in1A17 PRO 921 HA -0.40 -0.10 0.40 -0.51 4.44 3.83 1in1A17 PRO 921 HB2 -0.34 -0.07 -0.18 -0.04 2.28 1.65 1in1A17 PRO 921 HB3 -0.71 0.06 0.01 -0.04 2.02 1.34 1in1A17 PRO 921 HG2 -0.03 0.01 0.09 -0.04 2.03 2.05 1in1A17 PRO 921 HG3 0.02 0.11 0.03 -0.04 2.03 2.16 1in1A17 PRO 921 HD2 0.14 0.06 0.22 -0.04 3.68 4.06 1in1A17 PRO 921 HD3 0.34 0.47 0.28 -0.04 3.65 4.71 1in1A17 CYS 922 H -0.01 -0.11 0.14 -0.55 8.50 7.97 1in1A17 CYS 922 HA 0.05 0.07 0.12 -0.75 4.58 4.07 1in1A17 CYS 922 HB2 0.06 -0.14 0.11 -0.04 2.97 2.95 1in1A17 CYS 922 HB3 -0.03 -0.01 0.13 -0.04 2.97 3.02