============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 6 0.900 21.512 1.933 7.614 -99.200 -91.000 TYR 9 0.840 14.749 -3.089 13.666 -99.200 -91.000 TRP 22 1.040 24.604 -5.448 12.652 -99.200 -91.000 TRP6 22 1.020 24.232 -5.947 14.915 -99.200 -91.000 TYR 24 0.840 30.305 -5.928 7.446 -99.200 -91.000 PHE 32 1.000 28.734 -7.203 13.110 -99.200 -91.000 TYR 33 0.840 34.930 -4.106 19.169 -99.200 -91.000 TYR 35 0.840 31.799 1.399 20.317 -99.200 -91.000 TYR 36 0.840 25.470 0.132 25.885 -99.200 -91.000 TYR 47 0.840 28.919 6.913 22.086 -99.200 -91.000 TRP 58 1.040 19.053 -10.622 16.060 -99.200 -91.000 TRP6 58 1.020 18.674 -11.148 18.322 -99.200 -91.000 HIS 59 0.900 23.906 -6.797 21.830 -99.200 -91.000 HIS 63 0.900 22.232 -5.763 33.015 -99.200 -91.000 TYR 70 0.840 20.520 4.613 27.501 -99.200 -91.000 PHE 77 1.000 35.501 -7.501 16.783 -99.200 -91.000 PHE 85 1.000 32.953 5.003 16.133 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n1fC1 PRO 826 HA 0.04 -0.05 0.01 -0.51 4.44 3.93 3n1fC1 PRO 826 HB2 0.02 0.03 -0.24 -0.04 2.28 2.05 3n1fC1 PRO 826 HB3 0.14 0.01 -0.02 -0.04 2.02 2.11 3n1fC1 PRO 826 HG2 -0.15 -0.07 -0.28 -0.04 2.03 1.49 3n1fC1 PRO 826 HG3 -0.02 0.00 -0.17 -0.04 2.03 1.80 3n1fC1 PRO 826 HD2 -0.04 0.01 -0.31 -0.04 3.68 3.30 3n1fC1 PRO 826 HD3 -0.05 -0.09 -0.25 -0.04 3.65 3.22 3n1fC1 ILE 827 H 0.07 0.11 0.01 -0.55 8.25 7.89 3n1fC1 ILE 827 HA 0.01 0.25 0.93 -0.75 4.18 4.62 3n1fC1 ILE 827 HB 0.02 -0.00 0.06 -0.04 1.89 1.93 3n1fC1 ILE 827 HG12 0.02 0.05 0.01 -0.04 1.49 1.53 3n1fC1 ILE 827 HG13 0.04 -0.03 0.08 -0.04 1.21 1.26 3n1fC1 ILE 827 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 3n1fC1 ILE 827 HD13 0.04 -0.12 0.16 -0.04 0.88 0.91 3n1fC1 THR 828 H 0.06 0.08 0.17 -0.55 8.28 8.04 3n1fC1 THR 828 HA 0.06 0.03 0.55 -0.75 4.39 4.28 3n1fC1 THR 828 HB 0.09 0.11 0.06 -0.04 4.32 4.53 3n1fC1 THR 828 HG23 0.04 -0.01 0.09 -0.04 1.22 1.29 3n1fC1 GLY 829 HA2 0.06 0.02 0.55 -0.51 4.01 4.13 3n1fC1 GLY 829 HA3 0.06 0.21 0.22 -0.51 4.01 3.99 3n1fC1 GLY 829 H 0.08 0.09 0.14 -0.55 8.43 8.19 3n1fC1 PRO 830 HA 0.31 0.12 0.63 -0.51 4.44 4.98 3n1fC1 PRO 830 HB2 -0.10 -0.08 -0.18 -0.04 2.28 1.88 3n1fC1 PRO 830 HB3 0.04 0.10 -0.01 -0.04 2.02 2.11 3n1fC1 PRO 830 HG2 -0.22 0.01 -0.24 -0.04 2.03 1.54 3n1fC1 PRO 830 HG3 -0.06 0.05 -0.07 -0.04 2.03 1.91 3n1fC1 PRO 830 HD2 -0.00 0.17 0.08 -0.04 3.68 3.89 3n1fC1 PRO 830 HD3 -0.03 0.04 0.18 -0.04 3.65 3.80 3n1fC1 HIS 831 H 0.30 0.54 0.32 -0.55 8.41 9.02 3n1fC1 HIS 831 HA 0.09 0.10 0.88 -0.75 4.63 4.95 3n1fC1 HIS 831 HB2 0.09 0.06 0.05 -0.04 3.26 3.43 3n1fC1 HIS 831 HB3 0.11 -0.05 0.16 -0.04 3.20 3.39 3n1fC1 HIS 831 HD2 0.08 -0.09 -0.20 -0.04 6.97 6.72 3n1fC1 HIS 831 HE1 0.06 -0.01 -0.01 -0.04 7.75 7.75 3n1fC1 ILE 832 H -0.22 0.16 0.07 -0.55 8.25 7.71 3n1fC1 ILE 832 HA 0.02 0.12 0.90 -0.75 4.18 4.46 3n1fC1 ILE 832 HB -0.09 0.00 0.05 -0.04 1.89 1.81 3n1fC1 ILE 832 HG12 0.02 0.00 -0.18 -0.04 1.49 1.30 3n1fC1 ILE 832 HG13 -0.03 -0.06 -0.08 -0.04 1.21 0.99 3n1fC1 ILE 832 HG23 0.02 -0.02 -0.19 -0.04 0.93 0.70 3n1fC1 ILE 832 HD13 0.01 0.03 -0.14 -0.04 0.88 0.73 3n1fC1 ALA 833 H -0.07 0.46 0.43 -0.55 8.40 8.67 3n1fC1 ALA 833 HA 0.07 0.05 0.46 -0.75 4.34 4.17 3n1fC1 ALA 833 HB3 0.08 -0.01 0.02 -0.04 1.41 1.46 3n1fC1 TYR 834 H -0.25 0.32 0.19 -0.55 8.29 8.00 3n1fC1 TYR 834 HA 0.03 0.13 0.42 -0.75 4.56 4.38 3n1fC1 TYR 834 HB2 0.02 0.02 0.06 -0.04 3.06 3.12 3n1fC1 TYR 834 HB3 0.03 0.16 -0.13 -0.04 2.98 3.00 3n1fC1 TYR 834 HD2 0.02 0.04 -0.39 -0.04 7.15 6.77 3n1fC1 TYR 834 HE2 -0.03 -0.00 -0.16 -0.04 6.85 6.61 3n1fC1 THR 835 H 0.20 0.31 0.17 -0.55 8.28 8.42 3n1fC1 THR 835 HA 0.16 0.36 0.87 -0.75 4.39 5.02 3n1fC1 THR 835 HB 0.10 -0.02 -0.13 -0.04 4.32 4.23 3n1fC1 THR 835 HG23 0.08 -0.01 -0.21 -0.04 1.22 1.05 3n1fC1 GLU 836 H 0.14 0.65 0.26 -0.55 8.60 9.10 3n1fC1 GLU 836 HA 0.06 0.12 0.82 -0.75 4.29 4.54 3n1fC1 GLU 836 HB2 0.02 0.06 -0.12 -0.04 2.09 2.01 3n1fC1 GLU 836 HB3 0.06 -0.05 -0.01 -0.04 1.99 1.94 3n1fC1 GLU 836 HG2 -0.01 0.13 -0.26 -0.04 2.34 2.16 3n1fC1 GLU 836 HG3 -0.00 -0.03 0.10 -0.04 2.34 2.36 3n1fC1 ALA 837 H 0.03 0.17 0.16 -0.55 8.40 8.22 3n1fC1 ALA 837 HA 0.01 0.06 0.86 -0.75 4.34 4.52 3n1fC1 ALA 837 HB3 0.02 0.07 0.16 -0.04 1.41 1.62 3n1fC1 VAL 838 H -0.01 0.38 0.32 -0.55 8.24 8.38 3n1fC1 VAL 838 HA -0.02 0.24 0.93 -0.75 4.13 4.53 3n1fC1 VAL 838 HB -0.03 0.00 0.09 -0.04 2.12 2.14 3n1fC1 VAL 838 HG13 -0.02 0.02 -0.12 -0.04 0.97 0.81 3n1fC1 VAL 838 HG23 -0.03 -0.01 -0.16 -0.04 0.95 0.71 3n1fC1 SER 839 H -0.01 0.35 0.29 -0.55 8.46 8.54 3n1fC1 SER 839 HA -0.01 0.20 0.52 -0.75 4.49 4.44 3n1fC1 SER 839 HB2 -0.02 -0.01 0.22 -0.04 3.95 4.09 3n1fC1 SER 839 HB3 -0.03 0.17 -0.17 -0.04 3.93 3.87 3n1fC1 ASP 840 H -0.01 0.23 0.17 -0.55 8.40 8.24 3n1fC1 ASP 840 HA 0.02 0.13 0.63 -0.75 4.63 4.65 3n1fC1 ASP 840 HB2 0.02 0.05 0.15 -0.04 2.71 2.89 3n1fC1 ASP 840 HB3 0.01 -0.02 0.13 -0.04 2.70 2.78 3n1fC1 THR 841 H -0.03 -0.06 -0.27 -0.55 8.28 7.37 3n1fC1 THR 841 HA -0.01 0.35 0.58 -0.75 4.39 4.56 3n1fC1 THR 841 HB -0.07 -0.08 0.16 -0.04 4.32 4.28 3n1fC1 THR 841 HG23 -0.01 0.04 -0.20 -0.04 1.22 1.01 3n1fC1 GLN 842 H -0.04 0.18 -0.12 -0.55 8.47 7.94 3n1fC1 GLN 842 HA -0.12 0.52 1.03 -0.75 4.36 5.04 3n1fC1 GLN 842 HB2 -0.05 -0.16 -0.04 -0.04 2.15 1.86 3n1fC1 GLN 842 HB3 -0.07 0.08 -0.11 -0.04 2.02 1.88 3n1fC1 GLN 842 HG2 -0.11 0.08 -0.12 -0.04 2.40 2.21 3n1fC1 GLN 842 HG3 -0.10 -0.17 -0.55 -0.04 2.39 1.53 3n1fC1 GLN 842 HE21 -0.05 0.03 -0.07 -0.04 6.97 6.84 3n1fC1 GLN 842 HE22 -0.07 0.03 -0.10 -0.04 7.69 7.50 3n1fC1 ILE 843 H -0.12 0.62 0.28 -0.55 8.25 8.48 3n1fC1 ILE 843 HA -0.01 0.09 0.97 -0.75 4.18 4.47 3n1fC1 ILE 843 HB -0.10 -0.00 -0.03 -0.04 1.89 1.71 3n1fC1 ILE 843 HG12 0.02 -0.00 -0.29 -0.04 1.49 1.18 3n1fC1 ILE 843 HG13 -0.05 -0.08 -0.60 -0.04 1.21 0.44 3n1fC1 ILE 843 HG23 0.04 -0.00 -0.39 -0.04 0.93 0.54 3n1fC1 ILE 843 HD13 0.02 0.01 -0.30 -0.04 0.88 0.57 3n1fC1 MET 844 H 0.04 0.70 0.32 -0.55 8.47 8.99 3n1fC1 MET 844 HA 0.08 0.16 0.96 -0.75 4.52 4.97 3n1fC1 MET 844 HB2 0.04 -0.05 0.03 -0.04 2.15 2.12 3n1fC1 MET 844 HB3 0.08 0.07 0.15 -0.04 2.03 2.30 3n1fC1 MET 844 HG2 0.09 -0.01 -0.12 -0.04 2.63 2.55 3n1fC1 MET 844 HG3 0.17 0.03 -0.42 -0.04 2.56 2.29 3n1fC1 MET 844 HE3 -0.42 0.01 -0.11 -0.04 2.10 1.54 3n1fC1 LEU 845 H 0.19 0.60 0.40 -0.55 8.37 9.01 3n1fC1 LEU 845 HA 0.02 0.31 0.87 -0.75 4.35 4.80 3n1fC1 LEU 845 HB2 0.12 0.07 0.07 -0.04 1.64 1.86 3n1fC1 LEU 845 HB3 0.12 -0.04 -0.06 -0.04 1.64 1.62 3n1fC1 LEU 845 HG 0.51 -0.09 -0.17 -0.04 1.64 1.85 3n1fC1 LEU 845 HD13 0.13 0.01 -0.22 -0.04 0.93 0.81 3n1fC1 LEU 845 HD23 0.22 0.03 -0.10 -0.04 0.89 0.99 3n1fC1 LYS 846 H -0.34 0.52 0.32 -0.55 8.42 8.36 3n1fC1 LYS 846 HA -0.27 0.23 1.07 -0.75 4.32 4.60 3n1fC1 LYS 846 HB2 -0.58 -0.04 -0.10 -0.04 1.87 1.10 3n1fC1 LYS 846 HB3 -1.20 -0.09 0.11 -0.04 1.79 0.57 3n1fC1 LYS 846 HG2 -0.27 0.25 0.16 -0.04 1.46 1.56 3n1fC1 LYS 846 HG3 -0.12 -0.06 -0.02 -0.04 1.46 1.22 3n1fC1 LYS 846 HD2 -0.08 -0.07 -0.09 -0.04 1.69 1.41 3n1fC1 LYS 846 HD3 -0.16 -0.00 -0.35 -0.04 1.68 1.12 3n1fC1 LYS 846 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.84 3n1fC1 LYS 846 HE3 -0.01 -0.04 -0.08 -0.04 2.99 2.82 3n1fC1 TRP 847 H -0.68 0.74 0.35 -0.55 7.97 7.82 3n1fC1 TRP 847 HA -0.11 0.05 1.19 -0.75 4.62 5.00 3n1fC1 TRP 847 HB2 -0.09 0.07 -0.04 -0.04 3.23 3.12 3n1fC1 TRP 847 HB3 -0.14 -0.10 -0.23 -0.04 3.23 2.72 3n1fC1 TRP 847 HD1 -0.21 -0.01 -0.47 -0.04 7.22 6.50 3n1fC1 TRP 847 HE1 -1.61 0.12 -0.13 -0.04 10.20 8.54 3n1fC1 TRP 847 HE3 -0.12 -0.09 -0.43 -0.04 7.59 6.91 3n1fC1 TRP 847 HZ2 -0.64 0.17 -0.32 -0.04 7.44 6.61 3n1fC1 TRP 847 HZ3 -0.01 -0.05 -0.36 -0.04 7.13 6.67 3n1fC1 TRP 847 HH2 -0.21 0.01 -0.44 -0.04 7.19 6.51 3n1fC1 THR 848 H 0.30 0.60 0.41 -0.55 8.28 9.04 3n1fC1 THR 848 HA 0.13 0.20 0.91 -0.75 4.39 4.87 3n1fC1 THR 848 HB 0.12 0.02 0.08 -0.04 4.32 4.50 3n1fC1 THR 848 HG23 0.10 0.00 -0.10 -0.04 1.22 1.17 3n1fC1 TYR 849 H 0.23 0.27 0.15 -0.55 8.29 8.39 3n1fC1 TYR 849 HA 0.17 0.09 0.72 -0.75 4.56 4.79 3n1fC1 TYR 849 HB2 0.35 0.03 -0.17 -0.04 3.06 3.23 3n1fC1 TYR 849 HB3 0.33 0.02 -0.07 -0.04 2.98 3.22 3n1fC1 TYR 849 HD2 0.19 0.00 -0.13 -0.04 7.15 7.17 3n1fC1 TYR 849 HE2 0.02 0.02 -0.05 -0.04 6.85 6.80 3n1fC1 ILE 850 H -0.13 0.20 0.04 -0.55 8.25 7.82 3n1fC1 ILE 850 HA -0.26 0.16 0.82 -0.75 4.18 4.15 3n1fC1 ILE 850 HB -0.09 -0.02 0.05 -0.04 1.89 1.80 3n1fC1 ILE 850 HG12 -0.11 -0.07 -0.00 -0.04 1.49 1.26 3n1fC1 ILE 850 HG13 -0.18 0.28 -0.50 -0.04 1.21 0.77 3n1fC1 ILE 850 HG23 -0.00 -0.01 0.05 -0.04 0.93 0.93 3n1fC1 ILE 850 HD13 -0.04 -0.02 -0.02 -0.04 0.88 0.75 3n1fC1 PRO 851 HA -0.29 0.10 0.17 -0.51 4.44 3.90 3n1fC1 PRO 851 HB2 -0.08 0.01 0.08 -0.04 2.28 2.25 3n1fC1 PRO 851 HB3 -0.04 0.03 0.08 -0.04 2.02 2.05 3n1fC1 PRO 851 HG2 -0.06 0.02 0.08 -0.04 2.03 2.03 3n1fC1 PRO 851 HG3 -0.08 0.08 0.05 -0.04 2.03 2.04 3n1fC1 PRO 851 HD2 -0.16 0.06 0.19 -0.04 3.68 3.73 3n1fC1 PRO 851 HD3 -0.23 0.45 0.40 -0.04 3.65 4.23 3n1fC1 THR 857 HA -0.01 -0.04 0.23 -0.75 4.39 3.81 3n1fC1 THR 857 HB -0.01 -0.00 0.08 -0.04 4.32 4.35 3n1fC1 THR 857 HG23 -0.00 -0.00 0.04 -0.04 1.22 1.21 3n1fC1 PRO 858 HA -0.01 0.02 0.48 -0.51 4.44 4.43 3n1fC1 PRO 858 HB2 -0.05 0.09 -0.09 -0.04 2.28 2.20 3n1fC1 PRO 858 HB3 -0.02 -0.00 0.11 -0.04 2.02 2.07 3n1fC1 PRO 858 HG2 -0.03 0.01 0.06 -0.04 2.03 2.03 3n1fC1 PRO 858 HG3 -0.02 0.04 0.08 -0.04 2.03 2.10 3n1fC1 PRO 858 HD2 -0.03 0.01 0.15 -0.04 3.68 3.77 3n1fC1 PRO 858 HD3 -0.02 0.23 0.21 -0.04 3.65 4.04 3n1fC1 ILE 859 H -0.02 0.07 0.19 -0.55 8.25 7.94 3n1fC1 ILE 859 HA -0.23 0.10 0.55 -0.75 4.18 3.84 3n1fC1 ILE 859 HB -0.06 -0.01 0.13 -0.04 1.89 1.92 3n1fC1 ILE 859 HG12 -0.71 -0.12 -0.17 -0.04 1.49 0.45 3n1fC1 ILE 859 HG13 -0.75 0.05 0.19 -0.04 1.21 0.66 3n1fC1 ILE 859 HG23 0.01 -0.01 0.11 -0.04 0.93 1.00 3n1fC1 ILE 859 HD13 -1.17 0.03 -0.03 -0.04 0.88 -0.33 3n1fC1 GLN 860 H -0.45 0.42 0.55 -0.55 8.47 8.44 3n1fC1 GLN 860 HA -0.25 0.07 0.76 -0.75 4.36 4.19 3n1fC1 GLN 860 HB2 -0.48 0.05 -0.04 -0.04 2.15 1.64 3n1fC1 GLN 860 HB3 -0.14 -0.05 0.03 -0.04 2.02 1.82 3n1fC1 GLN 860 HG2 -0.08 0.00 0.02 -0.04 2.40 2.30 3n1fC1 GLN 860 HG3 -0.13 0.06 0.11 -0.04 2.39 2.39 3n1fC1 GLN 860 HE21 0.15 0.07 -0.30 -0.04 6.97 6.85 3n1fC1 GLN 860 HE22 0.26 0.05 -0.32 -0.04 7.69 7.64 3n1fC1 GLY 861 H -1.24 0.41 0.25 -0.55 8.43 7.30 3n1fC1 GLY 861 HA2 -0.65 -0.04 0.22 -0.51 4.01 3.03 3n1fC1 GLY 861 HA3 -0.78 0.14 0.50 -0.51 4.01 3.36 3n1fC1 PHE 862 H -0.15 0.58 0.28 -0.55 8.34 8.50 3n1fC1 PHE 862 HA -0.33 0.20 1.02 -0.75 4.62 4.76 3n1fC1 PHE 862 HB2 -0.34 -0.09 -0.08 -0.04 3.15 2.61 3n1fC1 PHE 862 HB3 -0.58 0.07 -0.03 -0.04 3.06 2.49 3n1fC1 PHE 862 HD2 -0.24 0.02 -0.24 -0.04 7.28 6.79 3n1fC1 PHE 862 HE2 -0.16 0.04 -0.13 -0.04 7.38 7.08 3n1fC1 PHE 862 HZ 0.20 0.02 -0.10 -0.04 7.32 7.40 3n1fC1 TYR 863 H 0.02 0.64 0.28 -0.55 8.29 8.68 3n1fC1 TYR 863 HA -0.16 0.27 0.98 -0.75 4.56 4.90 3n1fC1 TYR 863 HB2 0.02 -0.06 0.10 -0.04 3.06 3.08 3n1fC1 TYR 863 HB3 -0.50 0.03 -0.06 -0.04 2.98 2.41 3n1fC1 TYR 863 HD2 -0.04 0.04 -0.09 -0.04 7.15 7.02 3n1fC1 TYR 863 HE2 -0.37 -0.00 -0.14 -0.04 6.85 6.30 3n1fC1 ILE 864 H -0.17 0.71 0.28 -0.55 8.25 8.53 3n1fC1 ILE 864 HA -0.11 0.18 1.03 -0.75 4.18 4.53 3n1fC1 ILE 864 HB -0.07 -0.06 0.10 -0.04 1.89 1.82 3n1fC1 ILE 864 HG12 -0.24 -0.05 -0.20 -0.04 1.49 0.95 3n1fC1 ILE 864 HG23 0.13 -0.00 -0.19 -0.04 0.93 0.83 3n1fC1 ILE 864 HD13 -0.43 0.08 -0.59 -0.04 0.88 -0.11 3n1fC1 ILE 864 HG13 -0.29 0.01 -0.18 -0.04 1.21 0.70 3n1fC1 TYR 865 H 0.13 0.78 0.42 -0.55 8.29 9.07 3n1fC1 TYR 865 HA 0.03 0.46 1.02 -0.75 4.56 5.32 3n1fC1 TYR 865 HB2 -0.27 -0.05 0.05 -0.04 3.06 2.75 3n1fC1 TYR 865 HB3 -0.29 0.00 -0.05 -0.04 2.98 2.60 3n1fC1 TYR 865 HD2 -0.00 0.08 -0.25 -0.04 7.15 6.93 3n1fC1 TYR 865 HE2 0.07 -0.00 -0.17 -0.04 6.85 6.71 3n1fC1 TYR 866 H -0.04 0.53 0.36 -0.55 8.29 8.59 3n1fC1 TYR 866 HA 0.34 0.46 0.94 -0.75 4.56 5.55 3n1fC1 TYR 866 HB2 0.13 -0.03 -0.06 -0.04 3.06 3.06 3n1fC1 TYR 866 HB3 0.12 0.02 -0.16 -0.04 2.98 2.91 3n1fC1 TYR 866 HD2 0.04 -0.01 -0.33 -0.04 7.15 6.81 3n1fC1 TYR 866 HE2 0.04 0.01 -0.14 -0.04 6.85 6.72 3n1fC1 ARG 867 H 0.27 0.53 0.34 -0.55 8.46 9.05 3n1fC1 ARG 867 HA 0.11 0.15 0.61 -0.75 4.34 4.46 3n1fC1 ARG 867 HB2 -0.22 0.04 0.01 -0.04 1.90 1.69 3n1fC1 ARG 867 HB3 -0.46 -0.02 -0.33 -0.04 1.80 0.95 3n1fC1 ARG 867 HG2 -0.62 -0.06 -0.10 -0.04 1.67 0.84 3n1fC1 ARG 867 HG3 -0.25 0.19 -0.42 -0.04 1.67 1.14 3n1fC1 ARG 867 HD2 -0.39 -0.05 -0.20 -0.04 3.22 2.53 3n1fC1 ARG 867 HD3 -1.32 -0.06 -0.26 -0.04 3.22 1.54 3n1fC1 PRO 868 HA -0.56 0.24 0.73 -0.51 4.44 4.34 3n1fC1 PRO 868 HB2 -0.14 -0.09 0.09 -0.04 2.28 2.10 3n1fC1 PRO 868 HB3 -0.27 0.06 0.17 -0.04 2.02 1.94 3n1fC1 PRO 868 HG2 -0.05 0.05 0.10 -0.04 2.03 2.09 3n1fC1 PRO 868 HG3 -0.07 0.06 0.09 -0.04 2.03 2.07 3n1fC1 PRO 868 HD2 -0.06 0.11 0.23 -0.04 3.68 3.92 3n1fC1 PRO 868 HD3 0.11 0.18 0.21 -0.04 3.65 4.10 3n1fC1 THR 869 H -0.21 0.67 0.19 -0.55 8.28 8.39 3n1fC1 THR 869 HA -0.06 0.13 0.34 -0.75 4.39 4.04 3n1fC1 THR 869 HB -0.07 -0.04 -0.04 -0.04 4.32 4.12 3n1fC1 THR 869 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.07 3n1fC1 ASP 870 H -0.12 0.03 -0.29 -0.55 8.40 7.48 3n1fC1 ASP 870 HA -0.05 0.07 0.41 -0.75 4.63 4.30 3n1fC1 ASP 870 HB2 -0.08 -0.02 0.02 -0.04 2.71 2.58 3n1fC1 ASP 870 HB3 -0.05 0.01 0.04 -0.04 2.70 2.65 3n1fC1 SER 871 H -0.10 0.51 -0.44 -0.55 8.46 7.88 3n1fC1 SER 871 HA -0.07 0.05 0.79 -0.75 4.49 4.51 3n1fC1 SER 871 HB2 -0.09 -0.03 0.05 -0.04 3.95 3.84 3n1fC1 SER 871 HB3 -0.15 0.20 0.09 -0.04 3.93 4.02 3n1fC1 ASP 872 H -0.05 0.14 0.09 -0.55 8.40 8.03 3n1fC1 ASP 872 HA -0.06 0.25 0.74 -0.75 4.63 4.81 3n1fC1 ASP 872 HB2 -0.03 -0.03 0.06 -0.04 2.71 2.67 3n1fC1 ASP 872 HB3 -0.02 -0.02 0.16 -0.04 2.70 2.78 3n1fC1 ASN 873 H -0.09 0.10 -0.20 -0.55 8.53 7.80 3n1fC1 ASN 873 HA -0.03 0.14 0.67 -0.75 4.76 4.78 3n1fC1 ASN 873 HB2 -0.04 0.04 0.06 -0.04 2.88 2.89 3n1fC1 ASN 873 HB3 -0.07 0.02 0.15 -0.04 2.79 2.85 3n1fC1 ASN 873 HD21 -0.02 0.05 -0.05 -0.04 7.03 6.97 3n1fC1 ASN 873 HD22 -0.03 0.03 -0.02 -0.04 7.74 7.68 3n1fC1 ASP 874 H -0.01 0.24 0.13 -0.55 8.40 8.22 3n1fC1 ASP 874 HA 0.10 0.11 0.16 -0.75 4.63 4.25 3n1fC1 ASP 874 HB2 0.01 -0.01 0.09 -0.04 2.71 2.76 3n1fC1 ASP 874 HB3 0.02 0.04 0.02 -0.04 2.70 2.75 3n1fC1 SER 875 H -0.01 -0.01 -0.49 -0.55 8.46 7.41 3n1fC1 SER 875 HA 0.02 0.13 0.41 -0.75 4.49 4.30 3n1fC1 SER 875 HB2 -0.01 -0.01 -0.07 -0.04 3.95 3.82 3n1fC1 SER 875 HB3 -0.01 0.05 0.08 -0.04 3.93 4.01 3n1fC1 ASP 876 H -0.07 0.53 -0.38 -0.55 8.40 7.93 3n1fC1 ASP 876 HA -0.04 0.08 0.46 -0.75 4.63 4.37 3n1fC1 ASP 876 HB2 -0.17 0.21 0.06 -0.04 2.71 2.77 3n1fC1 ASP 876 HB3 -0.12 -0.04 0.08 -0.04 2.70 2.58 3n1fC1 TYR 877 H 0.08 0.22 -0.32 -0.55 8.29 7.72 3n1fC1 TYR 877 HA -0.04 0.08 0.36 -0.75 4.56 4.20 3n1fC1 TYR 877 HB2 -0.06 0.06 0.02 -0.04 3.06 3.04 3n1fC1 TYR 877 HB3 0.09 0.03 -0.13 -0.04 2.98 2.93 3n1fC1 TYR 877 HD2 -0.04 0.16 -0.15 -0.04 7.15 7.07 3n1fC1 TYR 877 HE2 -0.07 0.01 -0.23 -0.04 6.85 6.52 3n1fC1 LYS 878 H -0.19 0.66 0.44 -0.55 8.42 8.78 3n1fC1 LYS 878 HA -0.10 0.14 0.83 -0.75 4.32 4.44 3n1fC1 LYS 878 HB2 -0.92 0.04 0.17 -0.04 1.87 1.12 3n1fC1 LYS 878 HB3 -0.34 -0.05 0.09 -0.04 1.79 1.45 3n1fC1 LYS 878 HG2 -0.08 0.00 0.05 -0.04 1.46 1.39 3n1fC1 LYS 878 HG3 -0.11 0.10 0.05 -0.04 1.46 1.46 3n1fC1 LYS 878 HD2 0.03 -0.01 0.03 -0.04 1.69 1.69 3n1fC1 LYS 878 HD3 0.00 -0.03 0.03 -0.04 1.68 1.65 3n1fC1 LYS 878 HE2 0.06 -0.02 0.04 -0.04 2.99 3.03 3n1fC1 LYS 878 HE3 0.04 -0.03 0.03 -0.04 2.99 2.99 3n1fC1 ARG 879 H -0.12 0.20 0.17 -0.55 8.46 8.16 3n1fC1 ARG 879 HA -0.26 0.34 0.95 -0.75 4.34 4.61 3n1fC1 ARG 879 HB2 -0.06 0.04 -0.21 -0.04 1.90 1.63 3n1fC1 ARG 879 HB3 -0.13 -0.04 0.04 -0.04 1.80 1.63 3n1fC1 ARG 879 HG2 -0.26 -0.02 -0.36 -0.04 1.67 0.99 3n1fC1 ARG 879 HG3 -0.86 -0.01 -0.17 -0.04 1.67 0.59 3n1fC1 ARG 879 HD2 -1.00 -0.02 -0.13 -0.04 3.22 2.03 3n1fC1 ARG 879 HD3 -0.21 0.02 -0.13 -0.04 3.22 2.87 3n1fC1 ASP 880 H 0.01 0.69 0.34 -0.55 8.40 8.89 3n1fC1 ASP 880 HA 0.06 0.12 0.84 -0.75 4.63 4.91 3n1fC1 ASP 880 HB2 0.07 -0.02 0.12 -0.04 2.71 2.85 3n1fC1 ASP 880 HB3 0.01 0.03 -0.03 -0.04 2.70 2.66 3n1fC1 VAL 881 H 0.03 0.17 0.13 -0.55 8.24 8.03 3n1fC1 VAL 881 HA 0.14 0.29 1.04 -0.75 4.13 4.85 3n1fC1 VAL 881 HB 0.07 -0.04 0.08 -0.04 2.12 2.20 3n1fC1 VAL 881 HG13 0.19 0.02 -0.10 -0.04 0.97 1.04 3n1fC1 VAL 881 HG23 0.09 0.00 -0.07 -0.04 0.95 0.94 3n1fC1 VAL 882 H 0.05 0.66 0.33 -0.55 8.24 8.74 3n1fC1 VAL 882 HA -0.01 0.11 0.85 -0.75 4.13 4.32 3n1fC1 VAL 882 HB 0.06 0.00 -0.01 -0.04 2.12 2.13 3n1fC1 VAL 882 HG13 0.18 0.06 -0.09 -0.04 0.97 1.08 3n1fC1 VAL 882 HG23 -0.38 -0.01 -0.28 -0.04 0.95 0.24 3n1fC1 GLU 883 H 0.02 0.10 0.19 -0.55 8.60 8.36 3n1fC1 GLU 883 HA -0.04 0.20 0.59 -0.75 4.29 4.28 3n1fC1 GLU 883 HB2 -0.00 0.05 0.16 -0.04 2.09 2.25 3n1fC1 GLU 883 HB3 -0.01 -0.04 0.13 -0.04 1.99 2.03 3n1fC1 GLU 883 HG2 -0.02 -0.21 -0.04 -0.04 2.34 2.03 3n1fC1 GLU 883 HG3 -0.03 0.11 0.13 -0.04 2.34 2.50 3n1fC1 GLY 884 H -0.12 0.33 0.17 -0.55 8.43 8.26 3n1fC1 GLY 884 HA2 -0.26 0.04 0.02 -0.51 4.01 3.30 3n1fC1 GLY 884 HA3 -0.23 0.16 -0.00 -0.51 4.01 3.43 3n1fC1 SER 885 H 0.02 -0.00 -0.35 -0.55 8.46 7.59 3n1fC1 SER 885 HA 0.08 0.18 0.66 -0.75 4.49 4.65 3n1fC1 SER 885 HB2 0.01 -0.00 0.09 -0.04 3.95 4.01 3n1fC1 SER 885 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 3n1fC1 LYS 886 H 0.15 0.40 -0.20 -0.55 8.42 8.22 3n1fC1 LYS 886 HA -0.18 0.04 0.50 -0.75 4.32 3.93 3n1fC1 LYS 886 HB2 -0.11 -0.09 0.08 -0.04 1.87 1.71 3n1fC1 LYS 886 HB3 0.02 0.08 0.04 -0.04 1.79 1.89 3n1fC1 LYS 886 HG2 -0.55 0.17 0.14 -0.04 1.46 1.18 3n1fC1 LYS 886 HG3 -0.92 -0.35 0.20 -0.04 1.46 0.35 3n1fC1 LYS 886 HD2 -0.47 -0.01 0.05 -0.04 1.69 1.21 3n1fC1 LYS 886 HD3 -0.35 -0.04 0.03 -0.04 1.68 1.27 3n1fC1 LYS 886 HE2 -2.72 -0.05 0.01 -0.04 2.99 0.19 3n1fC1 LYS 886 HE3 -0.73 -0.03 0.02 -0.04 2.99 2.21 3n1fC1 GLN 887 H -0.41 0.08 0.20 -0.55 8.47 7.80 3n1fC1 GLN 887 HA -1.42 0.27 0.89 -0.75 4.36 3.34 3n1fC1 GLN 887 HB2 -0.22 -0.06 0.11 -0.04 2.15 1.94 3n1fC1 GLN 887 HB3 -0.55 0.14 0.29 -0.04 2.02 1.86 3n1fC1 GLN 887 HG2 -0.12 0.07 -0.47 -0.04 2.40 1.84 3n1fC1 GLN 887 HG3 -0.09 -0.04 -0.01 -0.04 2.39 2.21 3n1fC1 GLN 887 HE21 0.37 -0.11 -0.09 -0.04 6.97 7.10 3n1fC1 GLN 887 HE22 0.23 0.17 -0.17 -0.04 7.69 7.88 3n1fC1 TRP 888 H -1.04 0.17 0.14 -0.55 7.97 6.70 3n1fC1 TRP 888 HA -0.84 0.19 0.67 -0.75 4.62 3.89 3n1fC1 TRP 888 HB2 -0.18 0.06 0.16 -0.04 3.23 3.24 3n1fC1 TRP 888 HB3 -0.37 0.02 0.02 -0.04 3.23 2.87 3n1fC1 TRP 888 HD1 -0.25 -0.01 -0.10 -0.04 7.22 6.82 3n1fC1 TRP 888 HE1 -0.09 0.03 -0.00 -0.04 10.20 10.10 3n1fC1 TRP 888 HE3 -0.04 0.01 -0.33 -0.04 7.59 7.19 3n1fC1 TRP 888 HZ2 -0.03 0.02 -0.03 -0.04 7.44 7.36 3n1fC1 TRP 888 HZ3 -0.03 -0.05 -0.11 -0.04 7.13 6.89 3n1fC1 TRP 888 HH2 -0.01 0.01 -0.04 -0.04 7.19 7.10 3n1fC1 HIS 889 H 0.42 0.62 0.34 -0.55 8.41 9.25 3n1fC1 HIS 889 HA -0.06 0.09 0.64 -0.75 4.63 4.54 3n1fC1 HIS 889 HB2 0.29 0.11 -0.28 -0.04 3.26 3.35 3n1fC1 HIS 889 HB3 0.36 -0.01 -0.14 -0.04 3.20 3.36 3n1fC1 HIS 889 HD2 0.05 -0.02 -0.31 -0.04 6.97 6.64 3n1fC1 HIS 889 HE1 0.03 0.01 -0.02 -0.04 7.75 7.72 3n1fC1 MET 890 H -0.33 0.20 0.11 -0.55 8.47 7.91 3n1fC1 MET 890 HA -0.06 0.00 1.13 -0.75 4.52 4.84 3n1fC1 MET 890 HB2 0.12 0.00 -0.05 -0.04 2.15 2.18 3n1fC1 MET 890 HB3 -0.03 0.00 0.08 -0.04 2.03 2.04 3n1fC1 MET 890 HG2 -0.10 0.07 -0.43 -0.04 2.63 2.14 3n1fC1 MET 890 HG3 -0.04 0.00 -0.23 -0.04 2.56 2.25 3n1fC1 MET 890 HE3 0.02 0.00 -0.10 -0.04 2.10 1.98 3n1fC1 ILE 891 H -0.16 0.64 0.25 -0.55 8.25 8.44 3n1fC1 ILE 891 HA -0.23 0.12 0.79 -0.75 4.18 4.10 3n1fC1 ILE 891 HB -0.31 -0.08 0.09 -0.04 1.89 1.55 3n1fC1 ILE 891 HG12 -0.16 0.04 -0.11 -0.04 1.49 1.22 3n1fC1 ILE 891 HG13 -0.02 -0.06 -0.11 -0.04 1.21 0.98 3n1fC1 ILE 891 HG23 -0.94 0.04 -0.12 -0.04 0.93 -0.13 3n1fC1 ILE 891 HD13 -0.11 0.01 -0.16 -0.04 0.88 0.57 3n1fC1 GLY 892 H -0.10 0.20 0.14 -0.55 8.43 8.12 3n1fC1 GLY 892 HA2 -0.15 0.24 0.95 -0.51 4.01 4.54 3n1fC1 GLY 892 HA3 -0.11 -0.01 0.28 -0.51 4.01 3.66 3n1fC1 HIS 893 H -0.33 0.08 0.16 -0.55 8.41 7.77 3n1fC1 HIS 893 HA 0.00 0.00 0.34 -0.75 4.63 4.22 3n1fC1 HIS 893 HB2 0.03 0.14 -0.06 -0.04 3.26 3.33 3n1fC1 HIS 893 HB3 0.04 0.01 0.21 -0.04 3.20 3.42 3n1fC1 HIS 893 HD2 0.02 0.02 0.04 -0.04 6.97 7.00 3n1fC1 HIS 893 HE1 0.02 0.00 -0.01 -0.04 7.75 7.71 3n1fC1 LEU 894 H -0.06 0.38 -0.07 -0.55 8.37 8.06 3n1fC1 LEU 894 HA 0.05 0.18 0.63 -0.75 4.35 4.46 3n1fC1 LEU 894 HB2 -0.12 -0.10 -0.35 -0.04 1.64 1.03 3n1fC1 LEU 894 HB3 -0.28 -0.04 -0.06 -0.04 1.64 1.21 3n1fC1 LEU 894 HG -0.25 0.04 -0.48 -0.04 1.64 0.91 3n1fC1 LEU 894 HD13 -0.53 -0.05 -0.30 -0.04 0.93 0.00 3n1fC1 LEU 894 HD23 -0.46 0.01 -0.24 -0.04 0.89 0.16 3n1fC1 GLN 895 H 0.32 0.09 0.08 -0.55 8.47 8.41 3n1fC1 GLN 895 HA 0.09 0.14 0.65 -0.75 4.36 4.49 3n1fC1 GLN 895 HB2 0.14 -0.02 0.06 -0.04 2.15 2.29 3n1fC1 GLN 895 HB3 0.17 -0.07 0.08 -0.04 2.02 2.15 3n1fC1 GLN 895 HG2 0.06 0.24 -0.11 -0.04 2.40 2.55 3n1fC1 GLN 895 HG3 0.06 -0.03 0.05 -0.04 2.39 2.42 3n1fC1 GLN 895 HE21 0.01 -0.06 -0.01 -0.04 6.97 6.87 3n1fC1 GLN 895 HE22 0.02 0.09 -0.03 -0.04 7.69 7.72 3n1fC1 PRO 896 HA 0.05 0.21 0.53 -0.51 4.44 4.72 3n1fC1 PRO 896 HB2 0.03 -0.02 0.03 -0.04 2.28 2.29 3n1fC1 PRO 896 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 3n1fC1 PRO 896 HG2 0.03 -0.01 0.07 -0.04 2.03 2.07 3n1fC1 PRO 896 HG3 0.02 -0.02 0.03 -0.04 2.03 2.03 3n1fC1 PRO 896 HD2 0.05 0.04 0.21 -0.04 3.68 3.94 3n1fC1 PRO 896 HD3 0.05 0.26 0.23 -0.04 3.65 4.15 3n1fC1 GLU 897 H 0.04 0.52 -0.00 -0.55 8.60 8.61 3n1fC1 GLU 897 HA 0.03 0.10 0.29 -0.75 4.29 3.96 3n1fC1 GLU 897 HB2 0.02 0.11 -0.24 -0.04 2.09 1.94 3n1fC1 GLU 897 HB3 0.01 -0.04 0.16 -0.04 1.99 2.09 3n1fC1 GLU 897 HG2 0.02 -0.06 0.04 -0.04 2.34 2.29 3n1fC1 GLU 897 HG3 0.02 -0.01 -0.10 -0.04 2.34 2.21 3n1fC1 THR 898 H 0.09 0.14 -0.04 -0.55 8.28 7.92 3n1fC1 THR 898 HA -0.04 0.12 0.96 -0.75 4.39 4.68 3n1fC1 THR 898 HB 0.13 0.12 -0.03 -0.04 4.32 4.51 3n1fC1 THR 898 HG23 -0.37 -0.01 -0.05 -0.04 1.22 0.75 3n1fC1 SER 899 H -0.12 0.16 0.19 -0.55 8.46 8.15 3n1fC1 SER 899 HA 0.04 0.09 0.61 -0.75 4.49 4.48 3n1fC1 SER 899 HB2 -0.02 0.03 0.01 -0.04 3.95 3.93 3n1fC1 SER 899 HB3 -0.07 -0.06 0.11 -0.04 3.93 3.87 3n1fC1 TYR 900 H 0.18 0.70 0.35 -0.55 8.29 8.97 3n1fC1 TYR 900 HA 0.05 0.15 1.00 -0.75 4.56 5.00 3n1fC1 TYR 900 HB2 0.07 0.01 0.03 -0.04 3.06 3.14 3n1fC1 TYR 900 HB3 0.14 0.09 -0.10 -0.04 2.98 3.07 3n1fC1 TYR 900 HD2 0.10 0.04 -0.28 -0.04 7.15 6.97 3n1fC1 TYR 900 HE2 0.08 0.09 -0.11 -0.04 6.85 6.86 3n1fC1 ASP 901 H 0.12 0.64 0.25 -0.55 8.40 8.86 3n1fC1 ASP 901 HA 0.13 0.27 0.94 -0.75 4.63 5.22 3n1fC1 ASP 901 HB2 0.10 -0.05 0.03 -0.04 2.71 2.75 3n1fC1 ASP 901 HB3 0.18 0.02 -0.05 -0.04 2.70 2.80 3n1fC1 ILE 902 H 0.16 0.68 0.30 -0.55 8.25 8.84 3n1fC1 ILE 902 HA 0.27 0.43 1.10 -0.75 4.18 5.22 3n1fC1 ILE 902 HB 0.13 -0.09 0.02 -0.04 1.89 1.90 3n1fC1 ILE 902 HG12 0.20 0.06 -0.19 -0.04 1.49 1.52 3n1fC1 ILE 902 HG13 0.22 -0.10 -0.78 -0.04 1.21 0.52 3n1fC1 ILE 902 HG23 0.13 0.01 -0.16 -0.04 0.93 0.86 3n1fC1 ILE 902 HD13 0.09 -0.03 -0.23 -0.04 0.88 0.68 3n1fC1 LYS 903 H 0.13 0.59 0.36 -0.55 8.42 8.95 3n1fC1 LYS 903 HA 0.04 0.18 0.55 -0.75 4.32 4.34 3n1fC1 LYS 903 HB2 -0.01 0.04 0.09 -0.04 1.87 1.95 3n1fC1 LYS 903 HB3 -0.05 -0.00 -0.09 -0.04 1.79 1.60 3n1fC1 LYS 903 HG2 -0.40 -0.03 -0.12 -0.04 1.46 0.87 3n1fC1 LYS 903 HG3 -0.30 -0.00 -0.24 -0.04 1.46 0.88 3n1fC1 LYS 903 HD2 -0.62 0.05 -0.08 -0.04 1.69 1.00 3n1fC1 LYS 903 HD3 -0.38 -0.02 -0.14 -0.04 1.68 1.09 3n1fC1 LYS 903 HE2 -1.73 -0.01 -0.12 -0.04 2.99 1.08 3n1fC1 LYS 903 HE3 -2.04 0.00 -0.10 -0.04 2.99 0.81 3n1fC1 MET 904 H 0.11 0.21 0.29 -0.55 8.47 8.53 3n1fC1 MET 904 HA 0.23 0.23 1.05 -0.75 4.52 5.28 3n1fC1 MET 904 HB2 -0.26 0.14 0.09 -0.04 2.15 2.08 3n1fC1 MET 904 HB3 -0.15 -0.05 -0.29 -0.04 2.03 1.50 3n1fC1 MET 904 HG2 -0.11 -0.07 -0.10 -0.04 2.63 2.31 3n1fC1 MET 904 HG3 -0.20 0.03 -0.25 -0.04 2.56 2.09 3n1fC1 MET 904 HE3 -2.18 0.02 -0.23 -0.04 2.10 -0.33 3n1fC1 GLN 905 H 0.15 0.58 0.41 -0.55 8.47 9.06 3n1fC1 GLN 905 HA 0.02 0.24 0.80 -0.75 4.36 4.67 3n1fC1 GLN 905 HB2 0.24 -0.13 -0.03 -0.04 2.15 2.19 3n1fC1 GLN 905 HB3 -0.00 0.12 0.10 -0.04 2.02 2.19 3n1fC1 GLN 905 HG2 -0.34 0.19 -0.27 -0.04 2.40 1.94 3n1fC1 GLN 905 HG3 0.25 -0.16 -0.35 -0.04 2.39 2.09 3n1fC1 GLN 905 HE21 -0.26 -0.11 -0.07 -0.04 6.97 6.48 3n1fC1 GLN 905 HE22 -0.55 0.43 -0.02 -0.04 7.69 7.51 3n1fC1 CYS 906 H -0.10 0.18 0.22 -0.55 8.50 8.24 3n1fC1 CYS 906 HA -0.39 0.22 1.18 -0.75 4.58 4.84 3n1fC1 CYS 906 HB2 -0.80 0.06 0.19 -0.04 2.97 2.39 3n1fC1 CYS 906 HB3 -0.43 -0.02 0.07 -0.04 2.97 2.55 3n1fC1 PHE 907 H -0.81 0.61 0.36 -0.55 8.34 7.94 3n1fC1 PHE 907 HA -0.19 0.24 0.80 -0.75 4.62 4.72 3n1fC1 PHE 907 HB2 -0.16 0.16 0.07 -0.04 3.15 3.18 3n1fC1 PHE 907 HB3 -0.34 -0.03 -0.20 -0.04 3.06 2.45 3n1fC1 PHE 907 HD2 -0.69 0.04 -0.38 -0.04 7.28 6.21 3n1fC1 PHE 907 HE2 -0.41 0.05 -0.26 -0.04 7.38 6.73 3n1fC1 PHE 907 HZ -0.19 0.02 -0.19 -0.04 7.32 6.91 3n1fC1 ASN 908 H 0.05 0.77 0.33 -0.55 8.53 9.14 3n1fC1 ASN 908 HA -0.13 -0.02 0.60 -0.75 4.76 4.45 3n1fC1 ASN 908 HB2 -0.06 0.10 0.08 -0.04 2.88 2.96 3n1fC1 ASN 908 HB3 -0.12 -0.01 -0.13 -0.04 2.79 2.50 3n1fC1 ASN 908 HD21 -0.01 -0.01 -0.12 -0.04 7.03 6.85 3n1fC1 ASN 908 HD22 -0.02 0.17 -0.14 -0.04 7.74 7.70 3n1fC1 GLU 909 H -0.01 0.23 0.13 -0.55 8.60 8.40 3n1fC1 GLU 909 HA 0.04 0.06 0.33 -0.75 4.29 3.96 3n1fC1 GLU 909 HB2 -0.00 -0.01 0.15 -0.04 2.09 2.19 3n1fC1 GLU 909 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 3n1fC1 GLU 909 HG2 0.01 0.00 0.05 -0.04 2.34 2.37 3n1fC1 GLU 909 HG3 -0.01 0.01 0.09 -0.04 2.34 2.39 3n1fC1 GLY 910 H 0.01 0.06 -0.17 -0.55 8.43 7.79 3n1fC1 GLY 910 HA2 0.01 0.07 0.40 -0.51 4.01 3.97 3n1fC1 GLY 910 HA3 0.00 0.01 0.25 -0.51 4.01 3.76 3n1fC1 GLY 911 H 0.03 0.28 -0.31 -0.55 8.43 7.88 3n1fC1 GLY 911 HA2 0.03 0.02 0.22 -0.51 4.01 3.76 3n1fC1 GLY 911 HA3 0.01 0.14 0.79 -0.51 4.01 4.44 3n1fC1 GLU 912 H -0.00 0.19 0.18 -0.55 8.60 8.42 3n1fC1 GLU 912 HA 0.04 0.17 1.08 -0.75 4.29 4.82 3n1fC1 GLU 912 HB2 -0.03 -0.02 0.02 -0.04 2.09 2.02 3n1fC1 GLU 912 HB3 0.04 0.08 0.07 -0.04 1.99 2.13 3n1fC1 GLU 912 HG2 0.21 -0.02 -0.09 -0.04 2.34 2.40 3n1fC1 GLU 912 HG3 0.17 0.02 -0.22 -0.04 2.34 2.27 3n1fC1 SER 913 H -0.05 0.47 0.24 -0.55 8.46 8.58 3n1fC1 SER 913 HA -0.04 0.20 0.43 -0.75 4.49 4.33 3n1fC1 SER 913 HB2 -0.01 0.08 -0.33 -0.04 3.95 3.65 3n1fC1 SER 913 HB3 -0.04 -0.09 -0.11 -0.04 3.93 3.65 3n1fC1 GLU 914 H -0.05 0.47 0.18 -0.55 8.60 8.66 3n1fC1 GLU 914 HA -0.24 0.04 0.56 -0.75 4.29 3.89 3n1fC1 GLU 914 HB2 -0.01 -0.06 0.18 -0.04 2.09 2.16 3n1fC1 GLU 914 HB3 -0.03 0.00 0.17 -0.04 1.99 2.09 3n1fC1 GLU 914 HG2 0.01 0.02 0.19 -0.04 2.34 2.53 3n1fC1 GLU 914 HG3 0.04 0.24 -0.12 -0.04 2.34 2.46 3n1fC1 PHE 915 H -0.07 0.03 0.17 -0.55 8.34 7.92 3n1fC1 PHE 915 HA -0.01 0.22 0.63 -0.75 4.62 4.71 3n1fC1 PHE 915 HB2 -0.04 -0.05 0.11 -0.04 3.15 3.12 3n1fC1 PHE 915 HB3 -0.06 0.03 0.09 -0.04 3.06 3.09 3n1fC1 PHE 915 HD2 -0.08 -0.01 -0.07 -0.04 7.28 7.08 3n1fC1 PHE 915 HE2 -0.46 -0.02 -0.09 -0.04 7.38 6.77 3n1fC1 PHE 915 HZ -0.36 -0.01 -0.07 -0.04 7.32 6.84 3n1fC1 SER 916 H 0.17 0.40 0.39 -0.55 8.46 8.88 3n1fC1 SER 916 HA 0.10 0.16 0.62 -0.75 4.49 4.62 3n1fC1 SER 916 HB2 0.04 -0.20 0.18 -0.04 3.95 3.94 3n1fC1 SER 916 HB3 0.03 0.01 0.12 -0.04 3.93 4.06 3n1fC1 ASN 917 H 0.10 0.07 0.22 -0.55 8.53 8.37 3n1fC1 ASN 917 HA 0.07 0.08 0.61 -0.75 4.76 4.77 3n1fC1 ASN 917 HB2 0.07 0.05 0.08 -0.04 2.88 3.04 3n1fC1 ASN 917 HB3 0.13 0.02 0.17 -0.04 2.79 3.07 3n1fC1 ASN 917 HD21 -0.29 0.42 0.10 -0.04 7.03 7.22 3n1fC1 ASN 917 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 3n1fC1 VAL 918 H 0.05 0.14 0.16 -0.55 8.24 8.03 3n1fC1 VAL 918 HA 0.04 0.34 1.07 -0.75 4.13 4.82 3n1fC1 VAL 918 HB 0.04 -0.05 0.11 -0.04 2.12 2.18 3n1fC1 VAL 918 HG13 0.08 0.02 -0.16 -0.04 0.97 0.87 3n1fC1 VAL 918 HG23 -0.01 -0.00 -0.08 -0.04 0.95 0.82 3n1fC1 MET 919 H 0.07 0.70 0.34 -0.55 8.47 9.03 3n1fC1 MET 919 HA 0.06 0.12 0.76 -0.75 4.52 4.71 3n1fC1 MET 919 HB2 0.08 -0.01 0.02 -0.04 2.15 2.20 3n1fC1 MET 919 HB3 0.07 -0.01 -0.01 -0.04 2.03 2.05 3n1fC1 MET 919 HG2 0.03 0.03 -0.19 -0.04 2.63 2.46 3n1fC1 MET 919 HG3 0.04 -0.04 -0.19 -0.04 2.56 2.32 3n1fC1 MET 919 HE3 0.06 -0.01 -0.19 -0.04 2.10 1.92 3n1fC1 ILE 920 H 0.07 0.24 0.21 -0.55 8.25 8.22 3n1fC1 ILE 920 HA 0.09 0.40 1.04 -0.75 4.18 4.95 3n1fC1 ILE 920 HB 0.05 -0.02 0.12 -0.04 1.89 2.00 3n1fC1 ILE 920 HG12 0.05 0.03 -0.07 -0.04 1.49 1.46 3n1fC1 ILE 920 HG13 0.06 -0.00 -0.39 -0.04 1.21 0.84 3n1fC1 ILE 920 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.77 3n1fC1 ILE 920 HD13 0.03 -0.00 -0.05 -0.04 0.88 0.81 3n1fC1 CYS 921 H 0.12 0.59 0.29 -0.55 8.50 8.95 3n1fC1 CYS 921 HA 0.07 0.12 0.80 -0.75 4.58 4.83 3n1fC1 CYS 921 HB2 0.09 0.06 -0.39 -0.04 2.97 2.69 3n1fC1 CYS 921 HB3 0.11 -0.01 -0.14 -0.04 2.97 2.89 3n1fC1 GLU 922 H 0.07 0.18 0.14 -0.55 8.60 8.44 3n1fC1 GLU 922 HA 0.12 0.00 0.79 -0.75 4.29 4.45 3n1fC1 GLU 922 HB2 0.04 0.00 -0.04 -0.04 2.09 2.06 3n1fC1 GLU 922 HB3 0.04 -0.00 -0.00 -0.04 1.99 1.98 3n1fC1 GLU 922 HG2 0.05 0.26 -0.20 -0.04 2.34 2.40 3n1fC1 GLU 922 HG3 0.03 -0.12 -0.47 -0.04 2.34 1.73 3n1fC1 THR 923 H 0.17 0.58 0.23 -0.55 8.28 8.71 3n1fC1 THR 923 HA 0.05 0.06 0.59 -0.75 4.39 4.34 3n1fC1 THR 923 HB 0.05 -0.03 -0.05 -0.04 4.32 4.24 3n1fC1 THR 923 HG23 0.08 0.00 -0.28 -0.04 1.22 0.98 3n1fC1 LYS 924 H 0.02 0.44 0.05 -0.55 8.42 8.38 3n1fC1 LYS 924 HA 0.02 0.18 0.25 -0.75 4.32 4.02 3n1fC1 LYS 924 HB2 0.01 -0.14 -0.34 -0.04 1.87 1.36 3n1fC1 LYS 924 HB3 0.01 0.05 -0.03 -0.04 1.79 1.78 3n1fC1 LYS 924 HG2 0.01 0.06 -0.11 -0.04 1.46 1.38 3n1fC1 LYS 924 HG3 0.01 0.02 -0.16 -0.04 1.46 1.29 3n1fC1 LYS 924 HD2 -0.01 -0.08 -0.32 -0.04 1.69 1.24 3n1fC1 LYS 924 HD3 -0.00 0.00 -0.10 -0.04 1.68 1.54 3n1fC1 LYS 924 HE2 -0.00 -0.01 -0.09 -0.04 2.99 2.85 3n1fC1 LYS 924 HE3 -0.01 0.12 -0.28 -0.04 2.99 2.78