============================================================================= 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 3 0.900 -3.110 3.665 -9.589 -99.200 -91.000 TYR 6 0.840 -12.693 -0.318 -6.355 -99.200 -91.000 TRP 19 1.040 -9.263 9.588 -5.805 -99.200 -91.000 TRP6 19 1.020 -11.594 9.872 -6.045 -99.200 -91.000 TYR 21 0.840 -2.571 13.765 -4.356 -99.200 -91.000 PHE 25 1.000 -8.445 14.298 -5.305 -99.200 -91.000 TYR 26 0.840 -10.644 20.270 -11.859 -99.200 -91.000 TYR 28 0.840 -10.961 16.263 -16.479 -99.200 -91.000 TYR 29 0.840 -18.525 12.122 -16.499 -99.200 -91.000 TYR 40 0.840 -11.672 12.102 -21.425 -99.200 -91.000 TRP 51 1.040 -16.787 5.465 -3.784 -99.200 -91.000 TRP6 51 1.020 -18.853 6.593 -3.605 -99.200 -91.000 HIS 52 0.900 -17.949 11.688 -8.057 -99.200 -91.000 HIS 56 0.900 -27.532 12.559 -13.465 -99.200 -91.000 TYR 63 0.840 -20.018 6.662 -20.273 -99.200 -91.000 PHE 70 1.000 -9.699 21.535 -8.183 -99.200 -91.000 PHE 78 1.000 -5.826 14.849 -17.996 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n1qC1 GLY 829 HA2 0.12 -0.12 0.25 -0.51 4.01 3.76 3n1qC1 GLY 829 HA3 0.12 0.10 0.10 -0.51 4.01 3.82 3n1qC1 PRO 830 HA 0.42 0.13 0.56 -0.51 4.44 5.04 3n1qC1 PRO 830 HB2 -0.08 -0.06 -0.14 -0.04 2.28 1.96 3n1qC1 PRO 830 HB3 0.11 0.08 0.01 -0.04 2.02 2.17 3n1qC1 PRO 830 HG2 -0.01 -0.04 -0.20 -0.04 2.03 1.75 3n1qC1 PRO 830 HG3 0.10 0.04 -0.04 -0.04 2.03 2.09 3n1qC1 PRO 830 HD2 0.07 0.21 0.09 -0.04 3.68 4.01 3n1qC1 PRO 830 HD3 0.06 0.00 0.22 -0.04 3.65 3.89 3n1qC1 HIS 831 H 0.32 0.49 0.26 -0.55 8.41 8.93 3n1qC1 HIS 831 HA 0.10 0.05 0.79 -0.75 4.63 4.81 3n1qC1 HIS 831 HB2 0.11 0.12 -0.04 -0.04 3.26 3.41 3n1qC1 HIS 831 HB3 0.13 -0.06 0.09 -0.04 3.20 3.31 3n1qC1 HIS 831 HD2 0.11 -0.13 -0.32 -0.04 6.97 6.58 3n1qC1 HIS 831 HE1 0.06 -0.03 -0.01 -0.04 7.75 7.74 3n1qC1 ILE 832 H -0.24 0.16 0.11 -0.55 8.25 7.73 3n1qC1 ILE 832 HA 0.11 0.08 0.71 -0.75 4.18 4.32 3n1qC1 ILE 832 HB -0.12 0.01 0.08 -0.04 1.89 1.82 3n1qC1 ILE 832 HG12 -0.12 -0.01 -0.13 -0.04 1.49 1.19 3n1qC1 ILE 832 HG13 -0.10 -0.10 0.02 -0.04 1.21 0.99 3n1qC1 ILE 832 HG23 -0.01 -0.03 -0.14 -0.04 0.93 0.72 3n1qC1 ILE 832 HD13 -0.07 0.03 -0.06 -0.04 0.88 0.73 3n1qC1 ALA 833 H 0.09 0.42 0.45 -0.55 8.40 8.81 3n1qC1 ALA 833 HA 0.21 0.04 0.45 -0.75 4.34 4.29 3n1qC1 ALA 833 HB3 0.18 -0.03 0.02 -0.04 1.41 1.54 3n1qC1 TYR 834 H -0.13 0.33 0.17 -0.55 8.29 8.11 3n1qC1 TYR 834 HA 0.05 0.14 0.41 -0.75 4.56 4.40 3n1qC1 TYR 834 HB2 0.06 -0.01 0.10 -0.04 3.06 3.17 3n1qC1 TYR 834 HB3 0.06 0.18 -0.18 -0.04 2.98 3.01 3n1qC1 TYR 834 HD2 0.07 0.02 -0.35 -0.04 7.15 6.85 3n1qC1 TYR 834 HE2 0.10 0.01 -0.12 -0.04 6.85 6.79 3n1qC1 THR 835 H 0.24 0.31 0.16 -0.55 8.28 8.44 3n1qC1 THR 835 HA 0.05 0.19 0.69 -0.75 4.39 4.57 3n1qC1 THR 835 HB 0.04 0.02 -0.04 -0.04 4.32 4.30 3n1qC1 THR 835 HG23 -0.00 0.01 -0.16 -0.04 1.22 1.02 3n1qC1 GLU 836 H 0.12 0.35 0.10 -0.55 8.60 8.63 3n1qC1 GLU 836 HA 0.10 0.12 0.78 -0.75 4.29 4.53 3n1qC1 GLU 836 HB2 0.19 0.04 -0.24 -0.04 2.09 2.03 3n1qC1 GLU 836 HB3 0.21 -0.06 -0.03 -0.04 1.99 2.06 3n1qC1 GLU 836 HG2 0.08 0.23 -0.14 -0.04 2.34 2.47 3n1qC1 GLU 836 HG3 0.07 -0.01 0.10 -0.04 2.34 2.45 3n1qC1 ALA 837 H 0.06 0.17 0.14 -0.55 8.40 8.22 3n1qC1 ALA 837 HA 0.03 0.06 0.72 -0.75 4.34 4.40 3n1qC1 ALA 837 HB3 0.04 0.03 0.08 -0.04 1.41 1.51 3n1qC1 VAL 838 H 0.02 0.45 0.36 -0.55 8.24 8.52 3n1qC1 VAL 838 HA 0.04 0.23 0.96 -0.75 4.13 4.61 3n1qC1 VAL 838 HB 0.04 -0.01 0.01 -0.04 2.12 2.12 3n1qC1 VAL 838 HG13 0.10 0.02 -0.09 -0.04 0.97 0.96 3n1qC1 VAL 838 HG23 0.02 -0.01 -0.13 -0.04 0.95 0.79 3n1qC1 SER 839 H 0.01 0.24 0.34 -0.55 8.46 8.50 3n1qC1 SER 839 HA 0.01 0.27 0.69 -0.75 4.49 4.71 3n1qC1 SER 839 HB2 -0.01 -0.01 0.24 -0.04 3.95 4.13 3n1qC1 SER 839 HB3 -0.00 0.16 -0.06 -0.04 3.93 3.99 3n1qC1 ASP 840 H 0.00 0.23 0.18 -0.55 8.40 8.27 3n1qC1 ASP 840 HA 0.02 0.14 0.63 -0.75 4.63 4.67 3n1qC1 ASP 840 HB2 0.02 0.06 0.18 -0.04 2.71 2.93 3n1qC1 ASP 840 HB3 0.01 -0.04 0.13 -0.04 2.70 2.76 3n1qC1 THR 841 H -0.01 -0.19 -0.36 -0.55 8.28 7.17 3n1qC1 THR 841 HA -0.00 0.43 0.75 -0.75 4.39 4.82 3n1qC1 THR 841 HB -0.06 -0.15 0.17 -0.04 4.32 4.24 3n1qC1 THR 841 HG23 -0.01 0.05 -0.17 -0.04 1.22 1.06 3n1qC1 GLN 842 H -0.03 -0.08 -0.02 -0.55 8.47 7.79 3n1qC1 GLN 842 HA -0.11 0.55 1.15 -0.75 4.36 5.20 3n1qC1 GLN 842 HB2 -0.03 -0.17 0.06 -0.04 2.15 1.97 3n1qC1 GLN 842 HB3 -0.06 0.10 -0.04 -0.04 2.02 1.98 3n1qC1 GLN 842 HG2 -0.11 0.11 -0.09 -0.04 2.40 2.27 3n1qC1 GLN 842 HG3 -0.09 -0.18 -0.36 -0.04 2.39 1.72 3n1qC1 GLN 842 HE21 -0.04 0.03 -0.06 -0.04 6.97 6.86 3n1qC1 GLN 842 HE22 -0.10 0.01 -0.08 -0.04 7.69 7.48 3n1qC1 ILE 843 H -0.14 0.66 0.28 -0.55 8.25 8.50 3n1qC1 ILE 843 HA -0.02 0.06 0.92 -0.75 4.18 4.38 3n1qC1 ILE 843 HB -0.14 0.01 -0.04 -0.04 1.89 1.68 3n1qC1 ILE 843 HG12 -0.00 -0.01 -0.23 -0.04 1.49 1.21 3n1qC1 ILE 843 HG13 -0.07 -0.08 -0.68 -0.04 1.21 0.34 3n1qC1 ILE 843 HG23 -0.02 0.04 -0.30 -0.04 0.93 0.61 3n1qC1 ILE 843 HD13 0.00 -0.01 -0.32 -0.04 0.88 0.51 3n1qC1 MET 844 H 0.02 0.57 0.26 -0.55 8.47 8.77 3n1qC1 MET 844 HA -0.28 0.25 0.89 -0.75 4.52 4.63 3n1qC1 MET 844 HB2 0.20 -0.01 0.09 -0.04 2.15 2.39 3n1qC1 MET 844 HB3 0.29 -0.01 0.10 -0.04 2.03 2.36 3n1qC1 MET 844 HG2 0.46 0.01 -0.02 -0.04 2.63 3.04 3n1qC1 MET 844 HG3 0.15 -0.09 -0.03 -0.04 2.56 2.56 3n1qC1 MET 844 HE3 0.60 -0.00 -0.06 -0.04 2.10 2.59 3n1qC1 LEU 845 H -0.51 0.37 0.29 -0.55 8.37 7.97 3n1qC1 LEU 845 HA -0.17 0.18 0.55 -0.75 4.35 4.15 3n1qC1 LEU 845 HB2 -0.02 0.07 0.05 -0.04 1.64 1.70 3n1qC1 LEU 845 HB3 -0.07 0.11 -0.04 -0.04 1.64 1.59 3n1qC1 LEU 845 HG 0.23 -0.09 -0.09 -0.04 1.64 1.65 3n1qC1 LEU 845 HD13 -0.16 0.01 -0.21 -0.04 0.93 0.52 3n1qC1 LEU 845 HD23 -0.11 0.05 -0.25 -0.04 0.89 0.54 3n1qC1 LYS 846 H -0.50 0.37 0.27 -0.55 8.42 8.00 3n1qC1 LYS 846 HA -0.12 0.31 1.15 -0.75 4.32 4.90 3n1qC1 LYS 846 HB2 -0.94 -0.06 0.13 -0.04 1.87 0.96 3n1qC1 LYS 846 HB3 -0.12 0.03 0.03 -0.04 1.79 1.70 3n1qC1 LYS 846 HG2 0.36 -0.05 -0.04 -0.04 1.46 1.68 3n1qC1 LYS 846 HG3 0.16 -0.02 -0.01 -0.04 1.46 1.55 3n1qC1 LYS 846 HD2 -0.11 0.29 0.14 -0.04 1.69 1.97 3n1qC1 LYS 846 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.57 3n1qC1 LYS 846 HE2 0.07 -0.04 -0.01 -0.04 2.99 2.97 3n1qC1 LYS 846 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.93 3n1qC1 TRP 847 H -0.45 0.73 0.38 -0.55 7.97 8.08 3n1qC1 TRP 847 HA -0.03 -0.03 0.96 -0.75 4.62 4.76 3n1qC1 TRP 847 HB2 -0.07 0.05 -0.16 -0.04 3.23 3.01 3n1qC1 TRP 847 HB3 -0.14 -0.05 -0.32 -0.04 3.23 2.69 3n1qC1 TRP 847 HD1 -0.21 0.07 -0.38 -0.04 7.22 6.66 3n1qC1 TRP 847 HE1 -1.65 0.10 -0.14 -0.04 10.20 8.46 3n1qC1 TRP 847 HE3 -0.20 -0.07 -0.53 -0.04 7.59 6.75 3n1qC1 TRP 847 HZ2 -0.49 0.13 -0.32 -0.04 7.44 6.73 3n1qC1 TRP 847 HZ3 -0.22 -0.04 -0.29 -0.04 7.13 6.54 3n1qC1 TRP 847 HH2 -0.13 0.01 -0.47 -0.04 7.19 6.56 3n1qC1 THR 848 H 0.32 0.55 0.37 -0.55 8.28 8.97 3n1qC1 THR 848 HA 0.07 0.21 0.95 -0.75 4.39 4.87 3n1qC1 THR 848 HB 0.10 -0.05 0.13 -0.04 4.32 4.46 3n1qC1 THR 848 HG23 0.09 0.00 -0.10 -0.04 1.22 1.16 3n1qC1 TYR 849 H 0.20 0.19 0.07 -0.55 8.29 8.19 3n1qC1 TYR 849 HA 0.17 0.20 0.42 -0.75 4.56 4.60 3n1qC1 TYR 849 HB2 0.37 0.07 -0.26 -0.04 3.06 3.20 3n1qC1 TYR 849 HB3 0.30 0.02 -0.10 -0.04 2.98 3.16 3n1qC1 TYR 849 HD2 0.20 0.05 -0.06 -0.04 7.15 7.30 3n1qC1 TYR 849 HE2 0.05 0.09 0.29 -0.04 6.85 7.24 3n1qC1 ILE 859 HA -0.22 -0.11 0.22 -0.75 4.18 3.32 3n1qC1 ILE 859 HB -0.15 0.03 -0.04 -0.04 1.89 1.69 3n1qC1 ILE 859 HG12 0.02 0.03 0.33 -0.04 1.49 1.83 3n1qC1 ILE 859 HG13 -0.03 -0.05 0.15 -0.04 1.21 1.24 3n1qC1 ILE 859 HG23 -0.65 -0.03 -0.05 -0.04 0.93 0.17 3n1qC1 ILE 859 HD13 0.12 0.00 0.99 -0.04 0.88 1.95 3n1qC1 GLN 860 H -0.54 0.50 0.43 -0.55 8.47 8.32 3n1qC1 GLN 860 HA -0.23 0.16 1.01 -0.75 4.36 4.55 3n1qC1 GLN 860 HB2 -0.53 0.12 0.14 -0.04 2.15 1.85 3n1qC1 GLN 860 HB3 -0.22 -0.03 0.03 -0.04 2.02 1.76 3n1qC1 GLN 860 HG2 -0.09 0.04 0.03 -0.04 2.40 2.35 3n1qC1 GLN 860 HG3 -0.13 -0.07 -0.02 -0.04 2.39 2.12 3n1qC1 GLN 860 HE21 0.02 0.02 -0.02 -0.04 6.97 6.96 3n1qC1 GLN 860 HE22 -0.01 0.03 0.01 -0.04 7.69 7.68 3n1qC1 GLY 861 H -1.18 0.36 0.36 -0.55 8.43 7.42 3n1qC1 GLY 861 HA2 -0.41 -0.03 0.09 -0.51 4.01 3.14 3n1qC1 GLY 861 HA3 -0.50 0.17 0.48 -0.51 4.01 3.65 3n1qC1 PHE 862 H 0.03 0.49 0.23 -0.55 8.34 8.53 3n1qC1 PHE 862 HA -0.22 0.18 1.15 -0.75 4.62 4.98 3n1qC1 PHE 862 HB2 -0.14 -0.07 -0.06 -0.04 3.15 2.83 3n1qC1 PHE 862 HB3 -0.37 0.05 -0.09 -0.04 3.06 2.61 3n1qC1 PHE 862 HD2 -0.09 0.01 -0.24 -0.04 7.28 6.92 3n1qC1 PHE 862 HE2 -0.13 0.04 -0.14 -0.04 7.38 7.10 3n1qC1 PHE 862 HZ 0.06 0.01 -0.14 -0.04 7.32 7.21 3n1qC1 TYR 863 H 0.05 0.87 0.41 -0.55 8.29 9.06 3n1qC1 TYR 863 HA -0.18 0.35 1.09 -0.75 4.56 5.07 3n1qC1 TYR 863 HB2 -0.05 -0.02 0.15 -0.04 3.06 3.10 3n1qC1 TYR 863 HB3 -0.74 -0.01 -0.01 -0.04 2.98 2.19 3n1qC1 TYR 863 HD2 -0.10 0.08 -0.06 -0.04 7.15 7.04 3n1qC1 TYR 863 HE2 -0.42 -0.01 -0.14 -0.04 6.85 6.24 3n1qC1 ILE 864 H -0.20 0.52 0.20 -0.55 8.25 8.22 3n1qC1 ILE 864 HA -0.19 0.18 1.01 -0.75 4.18 4.42 3n1qC1 ILE 864 HB -0.29 -0.08 0.06 -0.04 1.89 1.55 3n1qC1 ILE 864 HG12 -0.50 -0.03 -0.22 -0.04 1.49 0.70 3n1qC1 ILE 864 HG13 -0.54 0.06 -0.23 -0.04 1.21 0.45 3n1qC1 ILE 864 HG23 -0.12 0.01 -0.25 -0.04 0.93 0.53 3n1qC1 ILE 864 HD13 -0.39 -0.05 -0.48 -0.04 0.88 -0.08 3n1qC1 TYR 865 H 0.08 0.56 0.30 -0.55 8.29 8.68 3n1qC1 TYR 865 HA 0.10 0.38 0.85 -0.75 4.56 5.13 3n1qC1 TYR 865 HB2 -0.23 0.04 0.09 -0.04 3.06 2.92 3n1qC1 TYR 865 HB3 -0.08 -0.04 -0.07 -0.04 2.98 2.76 3n1qC1 TYR 865 HD2 0.02 0.07 -0.24 -0.04 7.15 6.96 3n1qC1 TYR 865 HE2 0.06 0.01 -0.13 -0.04 6.85 6.74 3n1qC1 TYR 866 H 0.04 0.51 0.35 -0.55 8.29 8.64 3n1qC1 TYR 866 HA 0.23 0.41 0.93 -0.75 4.56 5.38 3n1qC1 TYR 866 HB2 -0.00 -0.04 -0.03 -0.04 3.06 2.95 3n1qC1 TYR 866 HB3 0.02 0.02 -0.12 -0.04 2.98 2.86 3n1qC1 TYR 866 HD2 -0.08 0.01 -0.20 -0.04 7.15 6.84 3n1qC1 TYR 866 HE2 -0.04 0.01 -0.17 -0.04 6.85 6.61 3n1qC1 ARG 867 H 0.14 0.50 0.34 -0.55 8.46 8.88 3n1qC1 ARG 867 HA -0.12 0.26 1.02 -0.75 4.34 4.74 3n1qC1 ARG 867 HB2 -1.15 -0.01 -0.28 -0.04 1.90 0.43 3n1qC1 ARG 867 HB3 -1.01 -0.07 -0.05 -0.04 1.80 0.63 3n1qC1 ARG 867 HG2 -0.29 0.20 -0.26 -0.04 1.67 1.27 3n1qC1 ARG 867 HG3 -0.32 0.08 0.06 -0.04 1.67 1.45 3n1qC1 ARG 867 HD2 -0.27 -0.13 -0.13 -0.04 3.22 2.65 3n1qC1 ARG 867 HD3 -0.74 -0.08 -0.25 -0.04 3.22 2.10 3n1qC1 PRO 868 HA -0.50 0.22 0.69 -0.51 4.44 4.33 3n1qC1 PRO 868 HB2 -0.15 -0.09 0.12 -0.04 2.28 2.12 3n1qC1 PRO 868 HB3 -0.22 0.04 0.15 -0.04 2.02 1.96 3n1qC1 PRO 868 HG2 -0.08 0.03 0.14 -0.04 2.03 2.08 3n1qC1 PRO 868 HG3 -0.06 0.06 0.14 -0.04 2.03 2.13 3n1qC1 PRO 868 HD2 -0.14 0.18 0.31 -0.04 3.68 3.99 3n1qC1 PRO 868 HD3 0.00 0.20 0.28 -0.04 3.65 4.09 3n1qC1 THR 869 H -0.24 0.43 0.09 -0.55 8.28 8.01 3n1qC1 THR 869 HA -0.08 0.13 0.22 -0.75 4.39 3.90 3n1qC1 THR 869 HB -0.09 -0.03 -0.07 -0.04 4.32 4.09 3n1qC1 THR 869 HG23 -0.03 0.01 -0.06 -0.04 1.22 1.09 3n1qC1 ASP 870 H -0.13 0.02 -0.43 -0.55 8.40 7.31 3n1qC1 ASP 870 HA -0.06 0.10 0.40 -0.75 4.63 4.31 3n1qC1 ASP 870 HB2 -0.09 -0.02 0.02 -0.04 2.71 2.57 3n1qC1 ASP 870 HB3 -0.06 0.00 0.03 -0.04 2.70 2.63 3n1qC1 SER 871 H -0.11 0.59 -0.44 -0.55 8.46 7.96 3n1qC1 SER 871 HA -0.07 0.08 0.84 -0.75 4.49 4.60 3n1qC1 SER 871 HB2 -0.10 -0.03 0.04 -0.04 3.95 3.81 3n1qC1 SER 871 HB3 -0.15 0.20 0.15 -0.04 3.93 4.09 3n1qC1 ASP 872 H -0.05 0.17 0.09 -0.55 8.40 8.07 3n1qC1 ASP 872 HA -0.04 0.24 0.71 -0.75 4.63 4.79 3n1qC1 ASP 872 HB2 -0.03 -0.02 0.09 -0.04 2.71 2.71 3n1qC1 ASP 872 HB3 -0.02 -0.02 0.17 -0.04 2.70 2.80 3n1qC1 ASN 873 H -0.07 0.14 -0.46 -0.55 8.53 7.59 3n1qC1 ASN 873 HA -0.02 0.20 0.92 -0.75 4.76 5.11 3n1qC1 ASN 873 HB2 -0.03 0.04 -0.02 -0.04 2.88 2.83 3n1qC1 ASN 873 HB3 -0.05 0.02 0.11 -0.04 2.79 2.82 3n1qC1 ASN 873 HD21 -0.02 0.05 -0.03 -0.04 7.03 6.99 3n1qC1 ASN 873 HD22 -0.03 0.05 -0.03 -0.04 7.74 7.69 3n1qC1 ASP 874 H 0.01 0.25 0.08 -0.55 8.40 8.19 3n1qC1 ASP 874 HA 0.26 0.14 0.28 -0.75 4.63 4.55 3n1qC1 ASP 874 HB2 0.00 -0.01 0.06 -0.04 2.71 2.72 3n1qC1 ASP 874 HB3 -0.04 0.04 0.07 -0.04 2.70 2.72 3n1qC1 SER 875 H 0.00 -0.03 -0.67 -0.55 8.46 7.22 3n1qC1 SER 875 HA 0.01 0.17 0.58 -0.75 4.49 4.49 3n1qC1 SER 875 HB2 -0.02 0.00 -0.06 -0.04 3.95 3.83 3n1qC1 SER 875 HB3 -0.01 0.04 0.07 -0.04 3.93 3.99 3n1qC1 ASP 876 H -0.04 0.48 -0.29 -0.55 8.40 8.01 3n1qC1 ASP 876 HA -0.06 0.15 0.53 -0.75 4.63 4.50 3n1qC1 ASP 876 HB2 -0.16 0.13 0.13 -0.04 2.71 2.78 3n1qC1 ASP 876 HB3 -0.12 -0.02 0.22 -0.04 2.70 2.74 3n1qC1 TYR 877 H 0.09 0.20 -0.68 -0.55 8.29 7.35 3n1qC1 TYR 877 HA -0.08 0.20 0.67 -0.75 4.56 4.59 3n1qC1 TYR 877 HB2 -0.12 0.08 -0.03 -0.04 3.06 2.95 3n1qC1 TYR 877 HB3 0.04 -0.02 -0.18 -0.04 2.98 2.78 3n1qC1 TYR 877 HD2 -0.06 0.06 -0.24 -0.04 7.15 6.86 3n1qC1 TYR 877 HE2 -0.08 0.00 -0.23 -0.04 6.85 6.49 3n1qC1 LYS 878 H -0.27 0.64 0.35 -0.55 8.42 8.59 3n1qC1 LYS 878 HA -0.13 0.11 0.87 -0.75 4.32 4.41 3n1qC1 LYS 878 HB2 -0.99 0.10 0.23 -0.04 1.87 1.16 3n1qC1 LYS 878 HB3 -0.52 0.01 0.01 -0.04 1.79 1.26 3n1qC1 LYS 878 HG2 -0.12 -0.01 0.06 -0.04 1.46 1.34 3n1qC1 LYS 878 HG3 -0.16 0.02 -0.01 -0.04 1.46 1.27 3n1qC1 LYS 878 HD2 -0.09 0.02 0.04 -0.04 1.69 1.62 3n1qC1 LYS 878 HD3 -0.05 -0.01 0.03 -0.04 1.68 1.61 3n1qC1 LYS 878 HE2 -0.03 -0.02 0.02 -0.04 2.99 2.91 3n1qC1 LYS 878 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 3n1qC1 ARG 879 H -0.08 0.15 0.18 -0.55 8.46 8.15 3n1qC1 ARG 879 HA -0.18 0.24 0.85 -0.75 4.34 4.50 3n1qC1 ARG 879 HB2 -0.03 0.02 -0.08 -0.04 1.90 1.77 3n1qC1 ARG 879 HB3 -0.12 -0.03 0.03 -0.04 1.80 1.64 3n1qC1 ARG 879 HG2 -0.23 0.09 -0.20 -0.04 1.67 1.28 3n1qC1 ARG 879 HG3 -0.91 -0.05 -0.09 -0.04 1.67 0.57 3n1qC1 ARG 879 HD2 -1.18 -0.02 -0.08 -0.04 3.22 1.90 3n1qC1 ARG 879 HD3 -0.26 0.01 -0.09 -0.04 3.22 2.84 3n1qC1 ASP 880 H -0.09 0.39 0.28 -0.55 8.40 8.44 3n1qC1 ASP 880 HA 0.03 0.17 0.85 -0.75 4.63 4.93 3n1qC1 ASP 880 HB2 -0.10 0.05 0.12 -0.04 2.71 2.74 3n1qC1 ASP 880 HB3 -0.14 -0.03 0.01 -0.04 2.70 2.49 3n1qC1 VAL 881 H 0.02 0.21 0.15 -0.55 8.24 8.06 3n1qC1 VAL 881 HA 0.09 0.37 1.15 -0.75 4.13 4.97 3n1qC1 VAL 881 HB 0.07 -0.04 0.09 -0.04 2.12 2.20 3n1qC1 VAL 881 HG13 0.15 0.01 -0.11 -0.04 0.97 0.98 3n1qC1 VAL 881 HG23 0.10 0.01 -0.23 -0.04 0.95 0.78 3n1qC1 VAL 882 H 0.08 0.55 0.31 -0.55 8.24 8.63 3n1qC1 VAL 882 HA 0.11 0.16 0.98 -0.75 4.13 4.63 3n1qC1 VAL 882 HB 0.22 -0.02 0.11 -0.04 2.12 2.39 3n1qC1 VAL 882 HG13 -0.05 -0.01 -0.20 -0.04 0.97 0.67 3n1qC1 VAL 882 HG23 0.26 0.05 -0.11 -0.04 0.95 1.10 3n1qC1 GLU 883 H 0.13 0.09 0.19 -0.55 8.60 8.45 3n1qC1 GLU 883 HA 0.01 0.26 0.66 -0.75 4.29 4.46 3n1qC1 GLU 883 HB2 0.03 0.01 0.19 -0.04 2.09 2.28 3n1qC1 GLU 883 HB3 0.06 0.05 0.15 -0.04 1.99 2.20 3n1qC1 GLU 883 HG2 0.07 0.06 0.05 -0.04 2.34 2.48 3n1qC1 GLU 883 HG3 0.11 -0.05 0.12 -0.04 2.34 2.49 3n1qC1 GLY 884 H -0.05 0.32 0.16 -0.55 8.43 8.32 3n1qC1 GLY 884 HA2 -0.16 0.03 0.02 -0.51 4.01 3.39 3n1qC1 GLY 884 HA3 -0.14 0.14 -0.01 -0.51 4.01 3.50 3n1qC1 SER 885 H 0.09 0.01 -0.43 -0.55 8.46 7.58 3n1qC1 SER 885 HA 0.11 0.26 0.79 -0.75 4.49 4.90 3n1qC1 SER 885 HB2 0.05 0.02 0.12 -0.04 3.95 4.09 3n1qC1 SER 885 HB3 0.04 -0.01 -0.02 -0.04 3.93 3.90 3n1qC1 LYS 886 H 0.27 0.34 -0.27 -0.55 8.42 8.21 3n1qC1 LYS 886 HA 0.03 0.11 0.90 -0.75 4.32 4.61 3n1qC1 LYS 886 HB2 0.29 0.16 0.08 -0.04 1.87 2.36 3n1qC1 LYS 886 HB3 0.19 0.03 -0.01 -0.04 1.79 1.97 3n1qC1 LYS 886 HG2 0.13 -0.08 -0.12 -0.04 1.46 1.36 3n1qC1 LYS 886 HG3 0.20 -0.04 0.05 -0.04 1.46 1.63 3n1qC1 LYS 886 HD2 0.22 0.12 0.11 -0.04 1.69 2.09 3n1qC1 LYS 886 HD3 0.08 -0.01 0.14 -0.04 1.68 1.84 3n1qC1 LYS 886 HE2 0.14 -0.02 0.01 -0.04 2.99 3.08 3n1qC1 LYS 886 HE3 0.11 -0.00 0.02 -0.04 2.99 3.07 3n1qC1 GLN 887 H -0.26 0.11 0.18 -0.55 8.47 7.96 3n1qC1 GLN 887 HA -1.74 0.22 0.80 -0.75 4.36 2.88 3n1qC1 GLN 887 HB2 -0.33 -0.05 0.07 -0.04 2.15 1.80 3n1qC1 GLN 887 HB3 -0.59 0.14 0.28 -0.04 2.02 1.82 3n1qC1 GLN 887 HG2 -0.27 0.05 -0.09 -0.04 2.40 2.05 3n1qC1 GLN 887 HG3 -0.15 -0.00 -0.36 -0.04 2.39 1.84 3n1qC1 GLN 887 HE21 -0.00 -0.04 0.03 -0.04 6.97 6.91 3n1qC1 GLN 887 HE22 0.03 0.03 -0.01 -0.04 7.69 7.70 3n1qC1 TRP 888 H -0.39 0.14 0.12 -0.55 7.97 7.29 3n1qC1 TRP 888 HA -0.52 0.37 0.92 -0.75 4.62 4.63 3n1qC1 TRP 888 HB2 -0.30 0.04 -0.04 -0.04 3.23 2.89 3n1qC1 TRP 888 HB3 -0.21 -0.07 0.03 -0.04 3.23 2.94 3n1qC1 TRP 888 HD1 -0.13 -0.02 -0.11 -0.04 7.22 6.92 3n1qC1 TRP 888 HE1 -0.01 -0.05 -0.05 -0.04 10.20 10.06 3n1qC1 TRP 888 HE3 -0.04 -0.02 -0.27 -0.04 7.59 7.22 3n1qC1 TRP 888 HZ2 -0.03 -0.02 -0.10 -0.04 7.44 7.24 3n1qC1 TRP 888 HZ3 -0.05 -0.00 -0.10 -0.04 7.13 6.94 3n1qC1 TRP 888 HH2 -0.06 -0.01 -0.12 -0.04 7.19 6.96 3n1qC1 HIS 889 H -0.82 0.49 0.32 -0.55 8.41 7.85 3n1qC1 HIS 889 HA -0.59 0.13 0.70 -0.75 4.63 4.12 3n1qC1 HIS 889 HB2 0.23 0.05 -0.29 -0.04 3.26 3.21 3n1qC1 HIS 889 HB3 -0.08 0.02 -0.13 -0.04 3.20 2.96 3n1qC1 HIS 889 HD2 -0.24 -0.01 -0.37 -0.04 6.97 6.31 3n1qC1 HIS 889 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.68 3n1qC1 MET 890 H -1.54 0.23 0.08 -0.55 8.47 6.69 3n1qC1 MET 890 HA -0.57 0.22 0.90 -0.75 4.52 4.31 3n1qC1 MET 890 HB2 -0.34 0.00 -0.09 -0.04 2.15 1.68 3n1qC1 MET 890 HB3 -0.39 -0.02 0.08 -0.04 2.03 1.67 3n1qC1 MET 890 HG2 -0.05 -0.02 -0.11 -0.04 2.63 2.41 3n1qC1 MET 890 HG3 -0.20 0.02 -0.48 -0.04 2.56 1.86 3n1qC1 MET 890 HE3 0.23 0.00 -0.10 -0.04 2.10 2.19 3n1qC1 ILE 891 H -0.29 0.69 0.21 -0.55 8.25 8.31 3n1qC1 ILE 891 HA -0.21 0.11 0.77 -0.75 4.18 4.11 3n1qC1 ILE 891 HB -0.32 -0.07 0.08 -0.04 1.89 1.54 3n1qC1 ILE 891 HG12 -0.14 -0.00 -0.15 -0.04 1.49 1.15 3n1qC1 ILE 891 HG13 -0.16 0.02 -0.11 -0.04 1.21 0.93 3n1qC1 ILE 891 HG23 -0.78 0.04 -0.10 -0.04 0.93 0.05 3n1qC1 ILE 891 HD13 -0.37 0.01 -0.18 -0.04 0.88 0.30 3n1qC1 GLY 892 H -0.08 0.20 0.16 -0.55 8.43 8.17 3n1qC1 GLY 892 HA2 -0.13 0.24 0.93 -0.51 4.01 4.54 3n1qC1 GLY 892 HA3 -0.12 -0.02 0.27 -0.51 4.01 3.63 3n1qC1 HIS 893 H -0.29 0.06 0.13 -0.55 8.41 7.77 3n1qC1 HIS 893 HA 0.00 -0.00 0.35 -0.75 4.63 4.22 3n1qC1 HIS 893 HB2 0.02 0.20 0.07 -0.04 3.26 3.51 3n1qC1 HIS 893 HB3 0.03 -0.00 0.19 -0.04 3.20 3.37 3n1qC1 HIS 893 HD2 0.01 0.01 0.02 -0.04 6.97 6.97 3n1qC1 HIS 893 HE1 0.00 0.01 -0.03 -0.04 7.75 7.68 3n1qC1 LEU 894 H -0.03 0.26 -0.03 -0.55 8.37 8.02 3n1qC1 LEU 894 HA 0.07 0.17 0.78 -0.75 4.35 4.62 3n1qC1 LEU 894 HB2 -0.07 -0.07 -0.23 -0.04 1.64 1.23 3n1qC1 LEU 894 HB3 -0.12 -0.01 -0.07 -0.04 1.64 1.39 3n1qC1 LEU 894 HG -0.20 0.03 -0.44 -0.04 1.64 0.99 3n1qC1 LEU 894 HD13 -0.44 -0.04 -0.29 -0.04 0.93 0.12 3n1qC1 LEU 894 HD23 -0.44 0.02 -0.21 -0.04 0.89 0.22 3n1qC1 GLN 895 H 0.30 0.10 0.09 -0.55 8.47 8.42 3n1qC1 GLN 895 HA 0.08 0.13 0.55 -0.75 4.36 4.37 3n1qC1 GLN 895 HB2 0.13 -0.06 0.10 -0.04 2.15 2.28 3n1qC1 GLN 895 HB3 0.06 0.10 -0.03 -0.04 2.02 2.11 3n1qC1 GLN 895 HG2 0.13 -0.01 0.01 -0.04 2.40 2.48 3n1qC1 GLN 895 HG3 0.06 -0.01 0.01 -0.04 2.39 2.40 3n1qC1 GLN 895 HE21 0.06 -0.02 -0.12 -0.04 6.97 6.85 3n1qC1 GLN 895 HE22 0.09 0.03 -0.14 -0.04 7.69 7.64 3n1qC1 PRO 896 HA 0.04 0.28 0.50 -0.51 4.44 4.75 3n1qC1 PRO 896 HB2 0.02 -0.02 0.07 -0.04 2.28 2.31 3n1qC1 PRO 896 HB3 0.02 -0.03 0.11 -0.04 2.02 2.08 3n1qC1 PRO 896 HG2 0.02 -0.02 0.09 -0.04 2.03 2.08 3n1qC1 PRO 896 HG3 0.02 -0.00 0.08 -0.04 2.03 2.09 3n1qC1 PRO 896 HD2 0.04 0.05 0.19 -0.04 3.68 3.91 3n1qC1 PRO 896 HD3 0.04 0.17 0.28 -0.04 3.65 4.11 3n1qC1 GLU 897 H 0.04 0.31 -0.02 -0.55 8.60 8.39 3n1qC1 GLU 897 HA 0.03 0.11 0.24 -0.75 4.29 3.92 3n1qC1 GLU 897 HB2 0.02 -0.09 -0.37 -0.04 2.09 1.61 3n1qC1 GLU 897 HB3 0.01 0.16 0.06 -0.04 1.99 2.18 3n1qC1 GLU 897 HG2 0.01 -0.02 0.13 -0.04 2.34 2.42 3n1qC1 GLU 897 HG3 0.01 -0.02 0.06 -0.04 2.34 2.35 3n1qC1 THR 898 H 0.09 0.26 -0.14 -0.55 8.28 7.94 3n1qC1 THR 898 HA -0.04 0.13 0.97 -0.75 4.39 4.70 3n1qC1 THR 898 HB 0.14 0.06 0.07 -0.04 4.32 4.54 3n1qC1 THR 898 HG23 -0.36 0.03 -0.02 -0.04 1.22 0.82 3n1qC1 SER 899 H -0.10 0.10 0.19 -0.55 8.46 8.11 3n1qC1 SER 899 HA 0.05 0.18 0.77 -0.75 4.49 4.73 3n1qC1 SER 899 HB2 -0.02 0.02 0.06 -0.04 3.95 3.97 3n1qC1 SER 899 HB3 -0.08 -0.11 0.08 -0.04 3.93 3.78 3n1qC1 TYR 900 H 0.13 0.73 0.40 -0.55 8.29 9.00 3n1qC1 TYR 900 HA 0.00 0.12 0.97 -0.75 4.56 4.90 3n1qC1 TYR 900 HB2 0.04 -0.05 -0.07 -0.04 3.06 2.94 3n1qC1 TYR 900 HB3 0.08 0.06 -0.09 -0.04 2.98 2.98 3n1qC1 TYR 900 HD2 0.05 0.01 -0.35 -0.04 7.15 6.83 3n1qC1 TYR 900 HE2 0.05 0.04 -0.10 -0.04 6.85 6.80 3n1qC1 ASP 901 H 0.09 0.81 0.33 -0.55 8.40 9.08 3n1qC1 ASP 901 HA 0.09 0.28 1.01 -0.75 4.63 5.26 3n1qC1 ASP 901 HB2 0.01 -0.06 0.07 -0.04 2.71 2.68 3n1qC1 ASP 901 HB3 0.14 0.01 -0.02 -0.04 2.70 2.78 3n1qC1 ILE 902 H 0.10 0.75 0.26 -0.55 8.25 8.81 3n1qC1 ILE 902 HA 0.20 0.39 1.15 -0.75 4.18 5.17 3n1qC1 ILE 902 HB 0.05 -0.10 0.05 -0.04 1.89 1.84 3n1qC1 ILE 902 HG12 0.11 0.11 -0.19 -0.04 1.49 1.48 3n1qC1 ILE 902 HG13 0.12 -0.07 -0.62 -0.04 1.21 0.60 3n1qC1 ILE 902 HG23 -0.00 0.01 -0.21 -0.04 0.93 0.69 3n1qC1 ILE 902 HD13 -0.01 -0.03 -0.20 -0.04 0.88 0.61 3n1qC1 LYS 903 H 0.10 0.46 0.21 -0.55 8.42 8.63 3n1qC1 LYS 903 HA -0.01 0.23 0.70 -0.75 4.32 4.48 3n1qC1 LYS 903 HB2 -0.08 0.05 -0.00 -0.04 1.87 1.80 3n1qC1 LYS 903 HB3 -0.09 -0.02 -0.14 -0.04 1.79 1.50 3n1qC1 LYS 903 HG2 -0.40 -0.03 -0.10 -0.04 1.46 0.88 3n1qC1 LYS 903 HG3 -0.48 -0.01 -0.18 -0.04 1.46 0.75 3n1qC1 LYS 903 HD2 -0.91 0.03 -0.08 -0.04 1.69 0.70 3n1qC1 LYS 903 HD3 -0.43 -0.01 -0.11 -0.04 1.68 1.09 3n1qC1 LYS 903 HE2 -1.70 -0.01 -0.12 -0.04 2.99 1.12 3n1qC1 LYS 903 HE3 -1.91 0.00 -0.09 -0.04 2.99 0.95 3n1qC1 MET 904 H 0.04 0.18 0.20 -0.55 8.47 8.34 3n1qC1 MET 904 HA 0.17 0.20 1.02 -0.75 4.52 5.15 3n1qC1 MET 904 HB2 -0.29 0.18 0.16 -0.04 2.15 2.15 3n1qC1 MET 904 HB3 -0.27 -0.06 -0.17 -0.04 2.03 1.49 3n1qC1 MET 904 HG2 -0.21 -0.06 -0.09 -0.04 2.63 2.23 3n1qC1 MET 904 HG3 -0.22 0.03 -0.33 -0.04 2.56 2.00 3n1qC1 MET 904 HE3 -1.48 0.02 -0.22 -0.04 2.10 0.38 3n1qC1 GLN 905 H 0.10 0.55 0.40 -0.55 8.47 8.97 3n1qC1 GLN 905 HA 0.07 0.13 0.54 -0.75 4.36 4.34 3n1qC1 GLN 905 HB2 0.00 0.18 0.06 -0.04 2.15 2.36 3n1qC1 GLN 905 HB3 0.06 0.04 -0.17 -0.04 2.02 1.91 3n1qC1 GLN 905 HG2 0.52 -0.10 -0.09 -0.04 2.40 2.69 3n1qC1 GLN 905 HG3 0.32 -0.05 -0.18 -0.04 2.39 2.43 3n1qC1 GLN 905 HE21 -0.10 -0.02 -0.09 -0.04 6.97 6.72 3n1qC1 GLN 905 HE22 0.36 -0.06 -0.10 -0.04 7.69 7.84 3n1qC1 CYS 906 H -0.03 0.19 0.24 -0.55 8.50 8.35 3n1qC1 CYS 906 HA -0.35 0.20 1.12 -0.75 4.58 4.79 3n1qC1 CYS 906 HB2 -0.88 0.07 0.18 -0.04 2.97 2.30 3n1qC1 CYS 906 HB3 -0.47 -0.01 0.07 -0.04 2.97 2.52 3n1qC1 PHE 907 H -0.71 0.58 0.42 -0.55 8.34 8.08 3n1qC1 PHE 907 HA -0.14 0.18 1.03 -0.75 4.62 4.93 3n1qC1 PHE 907 HB2 -0.06 0.17 0.06 -0.04 3.15 3.28 3n1qC1 PHE 907 HB3 -0.21 -0.02 -0.24 -0.04 3.06 2.54 3n1qC1 PHE 907 HD2 -0.62 0.05 -0.32 -0.04 7.28 6.34 3n1qC1 PHE 907 HE2 -0.38 0.05 -0.28 -0.04 7.38 6.73 3n1qC1 PHE 907 HZ -0.18 0.02 -0.18 -0.04 7.32 6.94 3n1qC1 ASN 908 H 0.04 0.51 0.32 -0.55 8.53 8.86 3n1qC1 ASN 908 HA -0.15 0.11 0.68 -0.75 4.76 4.66 3n1qC1 ASN 908 HB2 -0.06 -0.09 0.24 -0.04 2.88 2.93 3n1qC1 ASN 908 HB3 -0.13 0.11 0.09 -0.04 2.79 2.81 3n1qC1 ASN 908 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.98 3n1qC1 ASN 908 HD22 -0.03 0.15 0.01 -0.04 7.74 7.82 3n1qC1 GLU 909 H -0.00 0.17 0.14 -0.55 8.60 8.37 3n1qC1 GLU 909 HA 0.06 0.12 0.41 -0.75 4.29 4.12 3n1qC1 GLU 909 HB2 0.02 0.05 0.04 -0.04 2.09 2.15 3n1qC1 GLU 909 HB3 0.02 0.02 0.11 -0.04 1.99 2.09 3n1qC1 GLU 909 HG2 0.00 -0.10 0.08 -0.04 2.34 2.27 3n1qC1 GLU 909 HG3 0.00 0.04 0.00 -0.04 2.34 2.34 3n1qC1 GLY 910 H 0.01 -0.04 -0.25 -0.55 8.43 7.60 3n1qC1 GLY 910 HA2 0.01 0.07 0.41 -0.51 4.01 4.00 3n1qC1 GLY 910 HA3 0.01 -0.02 0.24 -0.51 4.01 3.73 3n1qC1 GLY 911 H 0.04 0.02 -0.09 -0.55 8.43 7.85 3n1qC1 GLY 911 HA2 0.05 0.11 0.26 -0.51 4.01 3.92 3n1qC1 GLY 911 HA3 0.02 0.06 0.46 -0.51 4.01 4.04 3n1qC1 GLU 912 H 0.02 0.23 0.17 -0.55 8.60 8.47 3n1qC1 GLU 912 HA 0.08 0.21 1.16 -0.75 4.29 4.98 3n1qC1 GLU 912 HB2 -0.02 -0.01 0.02 -0.04 2.09 2.05 3n1qC1 GLU 912 HB3 0.11 0.10 0.04 -0.04 1.99 2.20 3n1qC1 GLU 912 HG2 0.25 0.00 -0.11 -0.04 2.34 2.44 3n1qC1 GLU 912 HG3 0.23 0.05 -0.33 -0.04 2.34 2.25 3n1qC1 SER 913 H -0.01 0.57 0.31 -0.55 8.46 8.79 3n1qC1 SER 913 HA -0.01 0.02 0.58 -0.75 4.49 4.33 3n1qC1 SER 913 HB2 0.05 0.14 0.21 -0.04 3.95 4.31 3n1qC1 SER 913 HB3 0.02 -0.07 0.15 -0.04 3.93 3.99 3n1qC1 GLU 914 H -0.02 0.07 0.19 -0.55 8.60 8.30 3n1qC1 GLU 914 HA -0.19 0.01 0.47 -0.75 4.29 3.83 3n1qC1 GLU 914 HB2 0.02 0.05 0.13 -0.04 2.09 2.24 3n1qC1 GLU 914 HB3 0.01 0.03 0.13 -0.04 1.99 2.11 3n1qC1 GLU 914 HG2 -0.05 -0.01 0.08 -0.04 2.34 2.33 3n1qC1 GLU 914 HG3 -0.01 -0.03 0.12 -0.04 2.34 2.38 3n1qC1 PHE 915 H -0.08 -0.00 0.17 -0.55 8.34 7.87 3n1qC1 PHE 915 HA 0.01 0.15 0.45 -0.75 4.62 4.47 3n1qC1 PHE 915 HB2 -0.04 -0.07 0.11 -0.04 3.15 3.11 3n1qC1 PHE 915 HB3 -0.05 0.08 0.05 -0.04 3.06 3.09 3n1qC1 PHE 915 HD2 -0.06 0.01 -0.08 -0.04 7.28 7.11 3n1qC1 PHE 915 HE2 -0.37 -0.02 -0.09 -0.04 7.38 6.86 3n1qC1 PHE 915 HZ -0.50 -0.00 -0.07 -0.04 7.32 6.71 3n1qC1 SER 916 H 0.19 0.36 0.34 -0.55 8.46 8.81 3n1qC1 SER 916 HA 0.11 0.23 0.63 -0.75 4.49 4.71 3n1qC1 SER 916 HB2 0.03 -0.14 0.10 -0.04 3.95 3.90 3n1qC1 SER 916 HB3 0.04 0.03 0.02 -0.04 3.93 3.98 3n1qC1 ASN 917 H 0.06 0.09 0.20 -0.55 8.53 8.34 3n1qC1 ASN 917 HA 0.05 0.07 0.59 -0.75 4.76 4.72 3n1qC1 ASN 917 HB2 0.04 0.05 0.03 -0.04 2.88 2.95 3n1qC1 ASN 917 HB3 0.11 0.02 0.14 -0.04 2.79 3.03 3n1qC1 ASN 917 HD21 -0.39 0.30 0.05 -0.04 7.03 6.95 3n1qC1 ASN 917 HD22 -0.05 0.01 -0.05 -0.04 7.74 7.60 3n1qC1 VAL 918 H 0.02 0.11 0.16 -0.55 8.24 7.98 3n1qC1 VAL 918 HA 0.00 0.27 0.76 -0.75 4.13 4.41 3n1qC1 VAL 918 HB 0.02 -0.04 0.11 -0.04 2.12 2.16 3n1qC1 VAL 918 HG13 0.04 0.01 -0.21 -0.04 0.97 0.77 3n1qC1 VAL 918 HG23 -0.04 -0.00 -0.02 -0.04 0.95 0.84 3n1qC1 MET 919 H 0.02 0.80 0.39 -0.55 8.47 9.13 3n1qC1 MET 919 HA 0.03 0.13 0.75 -0.75 4.52 4.68 3n1qC1 MET 919 HB2 0.03 -0.00 0.06 -0.04 2.15 2.19 3n1qC1 MET 919 HB3 0.04 -0.06 -0.01 -0.04 2.03 1.96 3n1qC1 MET 919 HG2 -0.02 0.08 -0.13 -0.04 2.63 2.51 3n1qC1 MET 919 HG3 -0.01 -0.04 -0.12 -0.04 2.56 2.35 3n1qC1 MET 919 HE3 0.07 -0.01 -0.13 -0.04 2.10 1.99 3n1qC1 ILE 920 H 0.05 0.19 0.12 -0.55 8.25 8.05 3n1qC1 ILE 920 HA 0.07 0.41 1.10 -0.75 4.18 5.00 3n1qC1 ILE 920 HB 0.04 -0.04 0.18 -0.04 1.89 2.02 3n1qC1 ILE 920 HG12 0.04 0.07 -0.05 -0.04 1.49 1.52 3n1qC1 ILE 920 HG13 0.04 -0.01 -0.35 -0.04 1.21 0.84 3n1qC1 ILE 920 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 3n1qC1 ILE 920 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 3n1qC1 CYS 921 H 0.09 0.37 0.15 -0.55 8.50 8.57 3n1qC1 CYS 921 HA 0.06 0.21 0.93 -0.75 4.58 5.03 3n1qC1 CYS 921 HB2 0.06 -0.01 -0.16 -0.04 2.97 2.82 3n1qC1 CYS 921 HB3 0.07 0.01 -0.14 -0.04 2.97 2.87 3n1qC1 GLU 922 H 0.06 0.20 0.09 -0.55 8.60 8.41 3n1qC1 GLU 922 HA 0.12 0.22 0.89 -0.75 4.29 4.77 3n1qC1 GLU 922 HB2 0.04 -0.03 -0.20 -0.04 2.09 1.87 3n1qC1 GLU 922 HB3 0.04 -0.04 0.03 -0.04 1.99 1.98 3n1qC1 GLU 922 HG2 0.04 0.25 -0.34 -0.04 2.34 2.25 3n1qC1 GLU 922 HG3 0.04 -0.04 -0.52 -0.04 2.34 1.78 3n1qC1 THR 923 H 0.15 0.47 0.06 -0.55 8.28 8.42 3n1qC1 THR 923 HA 0.05 -0.00 0.35 -0.75 4.39 4.03 3n1qC1 THR 923 HB 0.05 -0.07 -0.21 -0.04 4.32 4.05 3n1qC1 THR 923 HG23 0.09 0.02 -0.27 -0.04 1.22 1.02 3n1qC1 LYS 924 H 0.03 0.43 0.11 -0.55 8.42 8.44 3n1qC1 LYS 924 HA 0.03 0.21 0.28 -0.75 4.32 4.08 3n1qC1 LYS 924 HB2 0.02 -0.16 -0.41 -0.04 1.87 1.27 3n1qC1 LYS 924 HB3 0.02 0.04 -0.04 -0.04 1.79 1.76 3n1qC1 LYS 924 HG2 0.02 0.06 -0.11 -0.04 1.46 1.40 3n1qC1 LYS 924 HG3 0.02 0.01 -0.18 -0.04 1.46 1.27 3n1qC1 LYS 924 HD2 0.02 -0.13 -0.31 -0.04 1.69 1.22 3n1qC1 LYS 924 HD3 0.02 -0.01 -0.11 -0.04 1.68 1.54 3n1qC1 LYS 924 HE2 0.02 -0.01 -0.10 -0.04 2.99 2.86 3n1qC1 LYS 924 HE3 0.03 0.04 -0.43 -0.04 2.99 2.59