============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 3 1.040 58.281 83.899 59.524 -99.200 -91.000 TRP6 3 1.020 58.824 81.642 59.143 -99.200 -91.000 HIS 8 0.900 49.367 88.092 66.045 -99.200 -91.000 PHE 9 1.000 46.931 77.860 66.069 -99.200 -91.000 HIS 11 0.900 48.189 85.688 73.821 -99.200 -91.000 TYR 16 0.840 41.269 73.177 71.739 -99.200 -91.000 HIS 17 0.900 45.743 70.472 73.044 -99.200 -91.000 HIS 19 0.900 38.141 76.127 79.462 -99.200 -91.000 PHE 35 1.000 29.739 55.189 84.410 -99.200 -91.000 TYR 42 0.840 25.552 44.262 87.965 -99.200 -91.000 PHE 53 1.000 27.338 45.674 83.522 -99.200 -91.000 HIS 64 0.900 31.790 57.999 70.026 -99.200 -91.000 PHE 68 1.000 33.461 61.246 65.844 -99.200 -91.000 PHE 80 1.000 33.649 57.452 75.519 -99.200 -91.000 TYR 87 0.840 31.625 49.633 83.895 -99.200 -91.000 HIS 90 0.900 31.266 54.799 91.341 -99.200 -91.000 HIS 97 0.900 26.758 45.600 99.430 -99.200 -91.000 PHE 117 1.000 25.360 45.370 75.971 -99.200 -91.000 TYR 118 0.840 32.104 49.334 80.146 -99.200 -91.000 TRP 139 1.040 36.917 39.869 87.928 -99.200 -91.000 TRP6 139 1.020 34.842 39.400 88.957 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n1eA1 ASP 835 HA -0.09 0.06 0.20 -0.75 4.63 4.05 3n1eA1 ASP 835 HB2 -0.03 -0.05 0.14 -0.04 2.71 2.73 3n1eA1 ASP 835 HB3 0.07 0.12 0.09 -0.04 2.70 2.94 3n1eA1 GLN 836 H -0.41 0.19 0.12 -0.55 8.47 7.83 3n1eA1 GLN 836 HA -0.29 0.08 0.40 -0.75 4.36 3.80 3n1eA1 GLN 836 HB2 -0.51 0.04 0.09 -0.04 2.15 1.73 3n1eA1 GLN 836 HB3 -0.47 0.05 0.14 -0.04 2.02 1.70 3n1eA1 GLN 836 HG2 -1.49 -0.03 0.09 -0.04 2.40 0.93 3n1eA1 GLN 836 HG3 -2.26 0.02 -0.12 -0.04 2.39 -0.01 3n1eA1 GLN 836 HE21 -0.31 0.04 0.01 -0.04 6.97 6.67 3n1eA1 GLN 836 HE22 -0.47 -0.01 0.04 -0.04 7.69 7.21 3n1eA1 TRP 837 H -0.75 0.09 -0.23 -0.55 7.97 6.54 3n1eA1 TRP 837 HA -0.00 0.11 0.46 -0.75 4.62 4.43 3n1eA1 TRP 837 HB2 -0.00 0.04 0.02 -0.04 3.23 3.24 3n1eA1 TRP 837 HB3 0.00 0.06 0.05 -0.04 3.23 3.30 3n1eA1 TRP 837 HD1 -0.01 0.04 0.03 -0.04 7.22 7.23 3n1eA1 TRP 837 HE1 -0.01 0.05 0.03 -0.04 10.20 10.23 3n1eA1 TRP 837 HE3 -0.00 0.01 -0.02 -0.04 7.59 7.54 3n1eA1 TRP 837 HZ2 -0.01 0.03 0.01 -0.04 7.44 7.43 3n1eA1 TRP 837 HZ3 -0.01 0.03 -0.02 -0.04 7.13 7.10 3n1eA1 TRP 837 HH2 -0.01 0.03 -0.00 -0.04 7.19 7.17 3n1eA1 SER 838 H 0.13 0.17 -0.11 -0.55 8.46 8.10 3n1eA1 SER 838 HA 0.11 0.07 0.51 -0.75 4.49 4.42 3n1eA1 SER 838 HB2 -0.02 0.01 0.05 -0.04 3.95 3.95 3n1eA1 SER 838 HB3 0.08 -0.01 0.09 -0.04 3.93 4.05 3n1eA1 MET 839 H -0.12 0.64 -0.06 -0.55 8.47 8.39 3n1eA1 MET 839 HA -0.27 0.00 0.47 -0.75 4.52 3.97 3n1eA1 MET 839 HB2 -0.13 0.00 0.07 -0.04 2.15 2.05 3n1eA1 MET 839 HB3 -0.13 0.00 0.13 -0.04 2.03 1.98 3n1eA1 MET 839 HG2 -0.05 -0.02 -0.32 -0.04 2.63 2.20 3n1eA1 MET 839 HG3 -0.05 0.00 0.00 -0.04 2.56 2.47 3n1eA1 MET 839 HE3 -0.08 0.00 -0.02 -0.04 2.10 1.97 3n1eA1 LEU 840 H -0.02 0.50 -0.21 -0.55 8.37 8.10 3n1eA1 LEU 840 HA 0.09 0.01 0.46 -0.75 4.35 4.16 3n1eA1 LEU 840 HB2 0.06 0.12 0.18 -0.04 1.64 1.95 3n1eA1 LEU 840 HB3 0.05 -0.04 0.08 -0.04 1.64 1.69 3n1eA1 LEU 840 HG -0.12 0.11 0.14 -0.04 1.64 1.73 3n1eA1 LEU 840 HD13 -0.12 -0.02 -0.00 -0.04 0.93 0.75 3n1eA1 LEU 840 HD23 -0.21 -0.01 0.00 -0.04 0.89 0.63 3n1eA1 ARG 841 H 0.13 0.47 -0.14 -0.55 8.46 8.37 3n1eA1 ARG 841 HA 0.16 0.03 0.58 -0.75 4.34 4.35 3n1eA1 ARG 841 HB2 0.18 0.07 0.21 -0.04 1.90 2.32 3n1eA1 ARG 841 HB3 0.16 -0.02 0.03 -0.04 1.80 1.93 3n1eA1 ARG 841 HG2 0.12 -0.03 0.06 -0.04 1.67 1.78 3n1eA1 ARG 841 HG3 0.15 0.07 0.06 -0.04 1.67 1.90 3n1eA1 ARG 841 HD2 0.10 0.00 0.00 -0.04 3.22 3.28 3n1eA1 ARG 841 HD3 0.08 -0.01 -0.00 -0.04 3.22 3.25 3n1eA1 HIS 842 H 0.30 0.47 -0.19 -0.55 8.41 8.44 3n1eA1 HIS 842 HA 0.08 0.03 0.51 -0.75 4.63 4.50 3n1eA1 HIS 842 HB2 0.08 0.19 0.23 -0.04 3.26 3.72 3n1eA1 HIS 842 HB3 0.06 -0.04 0.02 -0.04 3.20 3.20 3n1eA1 HIS 842 HD2 0.03 -0.01 0.01 -0.04 6.97 6.95 3n1eA1 HIS 842 HE1 0.02 -0.03 -0.02 -0.04 7.75 7.67 3n1eA1 PHE 843 H 0.29 0.56 0.05 -0.55 8.34 8.68 3n1eA1 PHE 843 HA 0.04 0.01 0.50 -0.75 4.62 4.41 3n1eA1 PHE 843 HB2 0.01 -0.01 0.11 -0.04 3.15 3.22 3n1eA1 PHE 843 HB3 0.02 0.07 0.22 -0.04 3.06 3.33 3n1eA1 PHE 843 HD2 -0.01 0.04 -0.07 -0.04 7.28 7.20 3n1eA1 PHE 843 HE2 -0.05 -0.00 -0.04 -0.04 7.38 7.25 3n1eA1 PHE 843 HZ -0.08 -0.01 -0.02 -0.04 7.32 7.16 3n1eA1 ASP 844 H 0.27 0.73 -0.11 -0.55 8.40 8.74 3n1eA1 ASP 844 HA -0.01 -0.02 0.35 -0.75 4.63 4.19 3n1eA1 ASP 844 HB2 0.14 0.12 0.20 -0.04 2.71 3.14 3n1eA1 ASP 844 HB3 0.09 -0.04 -0.01 -0.04 2.70 2.70 3n1eA1 HIS 845 H 0.14 0.48 -0.19 -0.55 8.41 8.30 3n1eA1 HIS 845 HA -0.03 -0.00 0.47 -0.75 4.63 4.32 3n1eA1 HIS 845 HB2 -0.02 0.02 0.15 -0.04 3.26 3.38 3n1eA1 HIS 845 HB3 -0.04 0.10 0.21 -0.04 3.20 3.42 3n1eA1 HIS 845 HD2 -0.07 0.01 -0.08 -0.04 6.97 6.78 3n1eA1 HIS 845 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.67 3n1eA1 ILE 846 H -0.03 0.62 -0.04 -0.55 8.25 8.25 3n1eA1 ILE 846 HA -0.18 0.01 0.47 -0.75 4.18 3.72 3n1eA1 ILE 846 HB -0.13 0.12 0.20 -0.04 1.89 2.04 3n1eA1 ILE 846 HG12 -0.01 -0.05 0.06 -0.04 1.49 1.45 3n1eA1 ILE 846 HG13 0.05 0.02 0.08 -0.04 1.21 1.32 3n1eA1 ILE 846 HG23 -0.12 -0.03 -0.07 -0.04 0.93 0.68 3n1eA1 ILE 846 HD13 0.06 -0.02 -0.06 -0.04 0.88 0.81 3n1eA1 THR 847 H -0.32 0.47 -0.28 -0.55 8.28 7.60 3n1eA1 THR 847 HA -0.20 0.14 0.76 -0.75 4.39 4.34 3n1eA1 THR 847 HB -0.40 -0.13 0.17 -0.04 4.32 3.92 3n1eA1 THR 847 HG23 -0.73 0.03 -0.03 -0.04 1.22 0.44 3n1eA1 LYS 848 H -0.17 0.39 -0.27 -0.55 8.42 7.82 3n1eA1 LYS 848 HA -0.05 0.02 0.31 -0.75 4.32 3.85 3n1eA1 LYS 848 HB2 -0.02 -0.08 0.13 -0.04 1.87 1.85 3n1eA1 LYS 848 HB3 -0.05 0.21 0.21 -0.04 1.79 2.11 3n1eA1 LYS 848 HG2 -0.18 0.16 0.11 -0.04 1.46 1.51 3n1eA1 LYS 848 HG3 -0.08 -0.08 -0.10 -0.04 1.46 1.16 3n1eA1 LYS 848 HD2 -0.01 -0.06 0.02 -0.04 1.69 1.60 3n1eA1 LYS 848 HD3 -0.03 0.01 0.10 -0.04 1.68 1.71 3n1eA1 LYS 848 HE2 -0.00 -0.04 0.03 -0.04 2.99 2.94 3n1eA1 LYS 848 HE3 -0.26 0.09 0.06 -0.04 2.99 2.83 3n1eA1 ASP 849 H -0.08 0.19 -0.35 -0.55 8.40 7.62 3n1eA1 ASP 849 HA -0.01 0.16 0.77 -0.75 4.63 4.80 3n1eA1 ASP 849 HB2 -0.07 0.09 0.02 -0.04 2.71 2.71 3n1eA1 ASP 849 HB3 -0.03 -0.07 0.14 -0.04 2.70 2.71 3n1eA1 TYR 850 H 0.01 0.64 -0.22 -0.55 8.29 8.17 3n1eA1 TYR 850 HA -0.06 0.06 0.29 -0.75 4.56 4.09 3n1eA1 TYR 850 HB2 -0.19 0.04 0.18 -0.04 3.06 3.05 3n1eA1 TYR 850 HB3 -0.35 0.05 0.20 -0.04 2.98 2.84 3n1eA1 TYR 850 HD2 -0.35 -0.01 0.00 -0.04 7.15 6.76 3n1eA1 TYR 850 HE2 0.01 0.00 0.01 -0.04 6.85 6.83 3n1eA1 HIS 851 H -0.12 0.21 -0.04 -0.55 8.41 7.92 3n1eA1 HIS 851 HA -0.20 0.06 0.40 -0.75 4.63 4.14 3n1eA1 HIS 851 HB2 0.02 0.03 0.09 -0.04 3.26 3.36 3n1eA1 HIS 851 HB3 -0.01 0.02 -0.00 -0.04 3.20 3.16 3n1eA1 HIS 851 HD2 0.08 0.06 0.04 -0.04 6.97 7.09 3n1eA1 HIS 851 HE1 0.21 -0.01 0.01 -0.04 7.75 7.91 3n1eA1 ASP 852 H 0.06 0.13 -0.21 -0.55 8.40 7.83 3n1eA1 ASP 852 HA 0.02 0.05 0.46 -0.75 4.63 4.40 3n1eA1 ASP 852 HB2 0.03 0.06 0.14 -0.04 2.71 2.90 3n1eA1 ASP 852 HB3 0.02 0.02 0.04 -0.04 2.70 2.73 3n1eA1 HIS 853 H 0.05 0.70 -0.06 -0.55 8.41 8.56 3n1eA1 HIS 853 HA -0.06 0.01 0.44 -0.75 4.63 4.27 3n1eA1 HIS 853 HB2 -0.06 0.03 0.11 -0.04 3.26 3.31 3n1eA1 HIS 853 HB3 -0.10 0.09 0.10 -0.04 3.20 3.25 3n1eA1 HIS 853 HD2 -0.05 0.03 -0.06 -0.04 6.97 6.85 3n1eA1 HIS 853 HE1 -0.03 0.01 0.00 -0.04 7.75 7.69 3n1eA1 ILE 854 H -0.21 0.62 -0.01 -0.55 8.25 8.10 3n1eA1 ILE 854 HA -0.25 0.03 0.59 -0.75 4.18 3.80 3n1eA1 ILE 854 HB -0.33 0.12 0.21 -0.04 1.89 1.85 3n1eA1 ILE 854 HG12 -0.31 -0.02 0.08 -0.04 1.49 1.20 3n1eA1 ILE 854 HG13 -0.19 -0.01 0.11 -0.04 1.21 1.08 3n1eA1 ILE 854 HG23 -0.11 -0.02 -0.13 -0.04 0.93 0.63 3n1eA1 ILE 854 HD13 -0.58 0.01 0.05 -0.04 0.88 0.32 3n1eA1 ALA 855 H -0.10 0.45 -0.27 -0.55 8.40 7.93 3n1eA1 ALA 855 HA -0.07 0.00 0.40 -0.75 4.34 3.92 3n1eA1 ALA 855 HB3 -0.04 0.04 0.12 -0.04 1.41 1.50 3n1eA1 GLU 856 H -0.13 0.35 -0.24 -0.55 8.60 8.04 3n1eA1 GLU 856 HA -0.07 0.03 0.50 -0.75 4.29 4.00 3n1eA1 GLU 856 HB2 -0.18 0.14 0.20 -0.04 2.09 2.21 3n1eA1 GLU 856 HB3 -0.05 -0.04 0.05 -0.04 1.99 1.91 3n1eA1 GLU 856 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.26 3n1eA1 GLU 856 HG3 -0.02 0.29 0.11 -0.04 2.34 2.67 3n1eA1 ILE 857 H -0.31 0.56 0.03 -0.55 8.25 7.99 3n1eA1 ILE 857 HA -0.14 0.04 0.62 -0.75 4.18 3.95 3n1eA1 ILE 857 HB -0.18 0.10 0.16 -0.04 1.89 1.93 3n1eA1 ILE 857 HG12 -0.25 -0.04 0.06 -0.04 1.49 1.22 3n1eA1 ILE 857 HG13 -0.62 0.21 0.14 -0.04 1.21 0.90 3n1eA1 ILE 857 HG23 -0.09 -0.02 -0.05 -0.04 0.93 0.74 3n1eA1 ILE 857 HD13 -0.14 -0.01 0.01 -0.04 0.88 0.71 3n1eA1 SER 858 H -0.12 0.68 -0.11 -0.55 8.46 8.36 3n1eA1 SER 858 HA -0.08 -0.01 0.44 -0.75 4.49 4.09 3n1eA1 SER 858 HB2 -0.07 0.11 0.12 -0.04 3.95 4.07 3n1eA1 SER 858 HB3 -0.06 -0.09 0.06 -0.04 3.93 3.79 3n1eA1 ALA 859 H -0.08 0.42 -0.38 -0.55 8.40 7.82 3n1eA1 ALA 859 HA -0.05 -0.02 0.50 -0.75 4.34 4.02 3n1eA1 ALA 859 HB3 -0.04 0.07 0.13 -0.04 1.41 1.53 3n1eA1 LYS 860 H -0.07 0.43 -0.22 -0.55 8.42 8.01 3n1eA1 LYS 860 HA -0.05 0.02 0.46 -0.75 4.32 3.99 3n1eA1 LYS 860 HB2 -0.06 0.19 0.19 -0.04 1.87 2.15 3n1eA1 LYS 860 HB3 -0.05 -0.05 0.07 -0.04 1.79 1.72 3n1eA1 LYS 860 HG2 -0.04 -0.04 0.05 -0.04 1.46 1.39 3n1eA1 LYS 860 HG3 -0.05 0.06 0.10 -0.04 1.46 1.53 3n1eA1 LYS 860 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.63 3n1eA1 LYS 860 HD3 -0.06 0.02 0.10 -0.04 1.68 1.71 3n1eA1 LYS 860 HE2 -0.04 -0.00 0.03 -0.04 2.99 2.94 3n1eA1 LYS 860 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.92 3n1eA1 LEU 861 H -0.07 0.36 -0.17 -0.55 8.37 7.94 3n1eA1 LEU 861 HA -0.08 0.03 0.53 -0.75 4.35 4.08 3n1eA1 LEU 861 HB2 -0.07 0.04 0.10 -0.04 1.64 1.67 3n1eA1 LEU 861 HB3 -0.09 0.16 0.16 -0.04 1.64 1.83 3n1eA1 LEU 861 HG -0.12 -0.04 -0.11 -0.04 1.64 1.33 3n1eA1 LEU 861 HD13 -0.07 -0.02 0.04 -0.04 0.93 0.83 3n1eA1 LEU 861 HD23 -0.07 0.01 -0.02 -0.04 0.89 0.77 3n1eA1 VAL 862 H -0.08 0.65 -0.02 -0.55 8.24 8.24 3n1eA1 VAL 862 HA -0.11 -0.03 0.49 -0.75 4.13 3.73 3n1eA1 VAL 862 HB -0.05 0.15 0.17 -0.04 2.12 2.35 3n1eA1 VAL 862 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.80 3n1eA1 VAL 862 HG23 -0.06 0.04 0.03 -0.04 0.95 0.91 3n1eA1 ALA 863 H -0.07 0.47 -0.33 -0.55 8.40 7.93 3n1eA1 ALA 863 HA -0.05 -0.00 0.32 -0.75 4.34 3.86 3n1eA1 ALA 863 HB3 -0.04 0.04 0.11 -0.04 1.41 1.47 3n1eA1 ILE 864 H -0.09 0.53 -0.10 -0.55 8.25 8.04 3n1eA1 ILE 864 HA -0.10 0.00 0.52 -0.75 4.18 3.85 3n1eA1 ILE 864 HB -0.10 0.14 0.22 -0.04 1.89 2.10 3n1eA1 ILE 864 HG12 -0.06 -0.06 0.05 -0.04 1.49 1.38 3n1eA1 ILE 864 HG13 -0.06 0.09 0.11 -0.04 1.21 1.30 3n1eA1 ILE 864 HG23 -0.09 -0.02 -0.09 -0.04 0.93 0.68 3n1eA1 ILE 864 HD13 -0.05 -0.02 -0.04 -0.04 0.88 0.72 3n1eA1 MET 865 H -0.20 0.57 -0.14 -0.55 8.47 8.15 3n1eA1 MET 865 HA -0.45 0.01 0.44 -0.75 4.52 3.78 3n1eA1 MET 865 HB2 -0.33 0.09 0.13 -0.04 2.15 2.00 3n1eA1 MET 865 HB3 -0.84 -0.08 0.04 -0.04 2.03 1.11 3n1eA1 MET 865 HG2 -0.20 0.24 0.07 -0.04 2.63 2.71 3n1eA1 MET 865 HG3 -0.21 -0.04 -0.01 -0.04 2.56 2.27 3n1eA1 MET 865 HE3 -0.06 -0.02 -0.12 -0.04 2.10 1.86 3n1eA1 ASP 866 H -0.20 0.78 -0.05 -0.55 8.40 8.38 3n1eA1 ASP 866 HA -0.04 -0.02 0.44 -0.75 4.63 4.26 3n1eA1 ASP 866 HB2 0.02 0.04 0.12 -0.04 2.71 2.85 3n1eA1 ASP 866 HB3 -0.03 0.12 0.17 -0.04 2.70 2.91 3n1eA1 SER 867 H -0.14 0.58 -0.21 -0.55 8.46 8.14 3n1eA1 SER 867 HA -0.11 0.00 0.47 -0.75 4.49 4.10 3n1eA1 SER 867 HB2 -0.10 0.00 0.17 -0.04 3.95 3.98 3n1eA1 SER 867 HB3 -0.07 0.00 0.06 -0.04 3.93 3.88 3n1eA1 LEU 868 H -0.22 0.51 -0.09 -0.55 8.37 8.02 3n1eA1 LEU 868 HA -0.07 0.03 0.51 -0.75 4.35 4.06 3n1eA1 LEU 868 HB2 -0.15 0.05 0.13 -0.04 1.64 1.63 3n1eA1 LEU 868 HB3 -0.37 0.14 0.20 -0.04 1.64 1.57 3n1eA1 LEU 868 HG 0.06 -0.06 -0.25 -0.04 1.64 1.36 3n1eA1 LEU 868 HD13 -0.00 -0.01 0.01 -0.04 0.93 0.89 3n1eA1 LEU 868 HD23 -0.01 -0.00 -0.03 -0.04 0.89 0.81 3n1eA1 PHE 869 H -0.35 0.70 -0.06 -0.55 8.34 8.07 3n1eA1 PHE 869 HA -0.09 -0.04 0.44 -0.75 4.62 4.18 3n1eA1 PHE 869 HB2 -0.14 0.14 0.08 -0.04 3.15 3.19 3n1eA1 PHE 869 HB3 -0.06 -0.05 0.01 -0.04 3.06 2.92 3n1eA1 PHE 869 HD2 0.06 -0.05 -0.18 -0.04 7.28 7.07 3n1eA1 PHE 869 HE2 0.04 0.05 -0.01 -0.04 7.38 7.42 3n1eA1 PHE 869 HZ 0.02 -0.03 -0.05 -0.04 7.32 7.22 3n1eA1 ASP 870 H -0.33 0.56 -0.15 -0.55 8.40 7.92 3n1eA1 ASP 870 HA -0.41 0.00 0.44 -0.75 4.63 3.90 3n1eA1 ASP 870 HB2 -0.52 0.01 0.11 -0.04 2.71 2.27 3n1eA1 ASP 870 HB3 -0.20 0.07 0.18 -0.04 2.70 2.70 3n1eA1 LYS 871 H -0.09 0.54 -0.14 -0.55 8.42 8.17 3n1eA1 LYS 871 HA -0.03 0.02 0.31 -0.75 4.32 3.87 3n1eA1 LYS 871 HB2 -0.04 0.03 0.14 -0.04 1.87 1.96 3n1eA1 LYS 871 HB3 -0.02 0.07 0.20 -0.04 1.79 2.00 3n1eA1 LYS 871 HG2 0.00 -0.01 -0.19 -0.04 1.46 1.22 3n1eA1 LYS 871 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 3n1eA1 LYS 871 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.61 3n1eA1 LYS 871 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.62 3n1eA1 LYS 871 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 3n1eA1 LYS 871 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.89 3n1eA1 LEU 872 H 0.01 0.61 -0.08 -0.55 8.37 8.36 3n1eA1 LEU 872 HA 0.04 0.07 0.38 -0.75 4.35 4.09 3n1eA1 LEU 872 HB2 0.07 0.04 0.13 -0.04 1.64 1.84 3n1eA1 LEU 872 HB3 0.06 -0.10 0.01 -0.04 1.64 1.56 3n1eA1 LEU 872 HG 0.04 0.12 0.06 -0.04 1.64 1.81 3n1eA1 LEU 872 HD13 0.09 -0.02 -0.07 -0.04 0.93 0.90 3n1eA1 LEU 872 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 3n1eA1 LEU 873 H -0.01 0.72 0.01 -0.55 8.37 8.55 3n1eA1 LEU 873 HA 0.05 -0.02 0.39 -0.75 4.35 4.01 3n1eA1 LEU 873 HB2 -0.04 0.22 0.07 -0.04 1.64 1.85 3n1eA1 LEU 873 HB3 -0.05 0.01 -0.03 -0.04 1.64 1.53 3n1eA1 LEU 873 HG -0.13 -0.06 0.03 -0.04 1.64 1.44 3n1eA1 LEU 873 HD13 -0.37 -0.02 -0.05 -0.04 0.93 0.45 3n1eA1 LEU 873 HD23 -0.37 -0.02 -0.03 -0.04 0.89 0.43 3n1eA1 SER 874 H 0.01 0.46 -0.30 -0.55 8.46 8.08 3n1eA1 SER 874 HA 0.01 0.00 0.49 -0.75 4.49 4.23 3n1eA1 SER 874 HB2 -0.01 0.00 0.05 -0.04 3.95 3.96 3n1eA1 SER 874 HB3 -0.03 0.00 0.06 -0.04 3.93 3.92 3n1eA1 LYS 875 H 0.07 0.33 -0.47 -0.55 8.42 7.79 3n1eA1 LYS 875 HA 0.05 0.17 0.77 -0.75 4.32 4.55 3n1eA1 LYS 875 HB2 0.07 0.12 0.09 -0.04 1.87 2.11 3n1eA1 LYS 875 HB3 0.06 -0.08 0.14 -0.04 1.79 1.87 3n1eA1 LYS 875 HG2 0.03 -0.01 -0.01 -0.04 1.46 1.43 3n1eA1 LYS 875 HG3 0.02 0.04 -0.09 -0.04 1.46 1.39 3n1eA1 LYS 875 HD2 0.03 0.04 0.01 -0.04 1.69 1.73 3n1eA1 LYS 875 HD3 0.03 -0.06 0.02 -0.04 1.68 1.63 3n1eA1 LYS 875 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.95 3n1eA1 LYS 875 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 3n1eA1 TYR 876 H 0.21 0.30 -0.25 -0.55 8.29 8.00 3n1eA1 TYR 876 HA 0.07 -0.06 0.41 -0.75 4.56 4.23 3n1eA1 TYR 876 HB2 0.10 -0.06 0.11 -0.04 3.06 3.17 3n1eA1 TYR 876 HB3 0.07 0.17 0.18 -0.04 2.98 3.35 3n1eA1 TYR 876 HD2 0.11 -0.00 -0.01 -0.04 7.15 7.21 3n1eA1 TYR 876 HE2 0.01 -0.05 -0.03 -0.04 6.85 6.75 3n1eA1 GLU 877 H -0.08 0.13 0.25 -0.55 8.60 8.35 3n1eA1 GLU 877 HA -0.23 0.21 0.86 -0.75 4.29 4.37 3n1eA1 GLU 877 HB2 -0.07 -0.04 0.07 -0.04 2.09 2.01 3n1eA1 GLU 877 HB3 -0.09 0.01 -0.00 -0.04 1.99 1.86 3n1eA1 GLU 877 HG2 -0.01 0.14 -0.28 -0.04 2.34 2.16 3n1eA1 GLU 877 HG3 -0.02 -0.03 -0.03 -0.04 2.34 2.22 3n1eA1 VAL 878 H -0.25 0.21 0.08 -0.55 8.24 7.73 3n1eA1 VAL 878 HA -0.36 0.06 0.60 -0.75 4.13 3.67 3n1eA1 VAL 878 HB -0.10 0.02 0.17 -0.04 2.12 2.17 3n1eA1 VAL 878 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 3n1eA1 VAL 878 HG23 -0.21 0.01 -0.07 -0.04 0.95 0.65 3n1eA1 LYS 879 H -0.10 0.35 0.26 -0.55 8.42 8.37 3n1eA1 LYS 879 HA -0.04 -0.00 0.41 -0.75 4.32 3.93 3n1eA1 LYS 879 HB2 -0.03 0.03 0.12 -0.04 1.87 1.95 3n1eA1 LYS 879 HB3 -0.05 0.09 -0.11 -0.04 1.79 1.68 3n1eA1 LYS 879 HG2 -0.06 -0.02 -0.21 -0.04 1.46 1.13 3n1eA1 LYS 879 HG3 -0.03 0.10 -0.28 -0.04 1.46 1.21 3n1eA1 LYS 879 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.62 3n1eA1 LYS 879 HD3 -0.03 -0.04 -0.11 -0.04 1.68 1.47 3n1eA1 LYS 879 HE2 -0.01 0.04 -0.06 -0.04 2.99 2.92 3n1eA1 LYS 879 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3n1eA1 ALA 880 H -0.03 0.09 0.12 -0.55 8.40 8.04 3n1eA1 ALA 880 HA -0.03 0.04 0.54 -0.75 4.34 4.14 3n1eA1 ALA 880 HB3 -0.02 -0.00 0.07 -0.04 1.41 1.42 3n1eA1 PRO 881 HA -0.03 -0.02 0.35 -0.51 4.44 4.23 3n1eA1 PRO 881 HB2 -0.04 0.11 -0.06 -0.04 2.28 2.25 3n1eA1 PRO 881 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 3n1eA1 PRO 881 HG2 -0.03 0.07 -0.05 -0.04 2.03 1.98 3n1eA1 PRO 881 HG3 -0.02 0.03 0.03 -0.04 2.03 2.03 3n1eA1 PRO 881 HD2 -0.01 0.08 0.18 -0.04 3.68 3.88 3n1eA1 PRO 881 HD3 -0.01 0.10 0.28 -0.04 3.65 3.98 3n1eA1 VAL 882 H -0.04 0.21 0.12 -0.55 8.24 7.98 3n1eA1 VAL 882 HA -0.10 -0.02 0.63 -0.75 4.13 3.88 3n1eA1 VAL 882 HB -0.04 0.01 0.07 -0.04 2.12 2.12 3n1eA1 VAL 882 HG13 -0.05 -0.04 -0.28 -0.04 0.97 0.56 3n1eA1 VAL 882 HG23 -0.05 -0.01 -0.07 -0.04 0.95 0.77 3n1eA1 PRO 883 HA -0.22 -0.05 0.42 -0.51 4.44 4.09 3n1eA1 PRO 883 HB2 -0.54 0.03 -0.08 -0.04 2.28 1.65 3n1eA1 PRO 883 HB3 -1.37 0.00 0.07 -0.04 2.02 0.69 3n1eA1 PRO 883 HG2 -0.46 0.04 0.05 -0.04 2.03 1.62 3n1eA1 PRO 883 HG3 -1.47 0.04 0.05 -0.04 2.03 0.61 3n1eA1 PRO 883 HD2 -0.23 0.13 0.24 -0.04 3.68 3.78 3n1eA1 PRO 883 HD3 -0.37 0.09 0.23 -0.04 3.65 3.56 3n1eA1 SER 884 H -0.10 0.00 0.23 -0.55 8.46 8.05 3n1eA1 SER 884 HA 0.01 0.39 0.60 -0.75 4.49 4.74 3n1eA1 SER 884 HB2 0.18 0.06 0.20 -0.04 3.95 4.35 3n1eA1 SER 884 HB3 0.07 0.17 0.24 -0.04 3.93 4.38 3n1eA1 PRO 885 HA 0.06 0.09 0.46 -0.51 4.44 4.54 3n1eA1 PRO 885 HB2 0.08 0.02 0.07 -0.04 2.28 2.41 3n1eA1 PRO 885 HB3 0.05 0.06 0.09 -0.04 2.02 2.18 3n1eA1 PRO 885 HG2 0.04 0.09 0.10 -0.04 2.03 2.22 3n1eA1 PRO 885 HG3 0.03 0.08 0.10 -0.04 2.03 2.20 3n1eA1 PRO 885 HD2 0.07 0.11 0.25 -0.04 3.68 4.07 3n1eA1 PRO 885 HD3 0.03 0.27 0.22 -0.04 3.65 4.13 3n1eA1 CYS 886 H 0.20 0.19 -0.16 -0.55 8.50 8.18 3n1eA1 CYS 886 HA 0.13 0.10 0.35 -0.75 4.58 4.41 3n1eA1 CYS 886 HB2 0.27 0.12 0.06 -0.04 2.97 3.38 3n1eA1 CYS 886 HB3 0.39 -0.07 0.06 -0.04 2.97 3.32 3n1eA1 PHE 887 H 0.45 0.11 -0.22 -0.55 8.34 8.13 3n1eA1 PHE 887 HA 0.09 0.04 0.37 -0.75 4.62 4.38 3n1eA1 PHE 887 HB2 0.06 -0.03 0.13 -0.04 3.15 3.27 3n1eA1 PHE 887 HB3 0.26 0.04 0.01 -0.04 3.06 3.33 3n1eA1 PHE 887 HD2 0.02 -0.01 -0.02 -0.04 7.28 7.22 3n1eA1 PHE 887 HE2 -0.66 0.03 -0.16 -0.04 7.38 6.55 3n1eA1 PHE 887 HZ -0.23 0.04 -0.06 -0.04 7.32 7.03 3n1eA1 ARG 888 H 0.16 0.64 -0.23 -0.55 8.46 8.47 3n1eA1 ARG 888 HA 0.29 0.04 0.44 -0.75 4.34 4.35 3n1eA1 ARG 888 HB2 0.07 0.10 0.09 -0.04 1.90 2.11 3n1eA1 ARG 888 HB3 0.08 -0.03 -0.01 -0.04 1.80 1.79 3n1eA1 ARG 888 HG2 -0.19 -0.08 -0.04 -0.04 1.67 1.33 3n1eA1 ARG 888 HG3 -0.07 0.23 -0.23 -0.04 1.67 1.56 3n1eA1 ARG 888 HD2 -0.02 -0.05 -0.04 -0.04 3.22 3.08 3n1eA1 ARG 888 HD3 -0.09 0.09 -0.07 -0.04 3.22 3.10 3n1eA1 ASN 889 H 0.12 0.56 -0.21 -0.55 8.53 8.45 3n1eA1 ASN 889 HA 0.09 0.00 0.42 -0.75 4.76 4.52 3n1eA1 ASN 889 HB2 0.09 0.00 0.19 -0.04 2.88 3.12 3n1eA1 ASN 889 HB3 0.07 0.00 0.00 -0.04 2.79 2.82 3n1eA1 ASN 889 HD21 0.06 -0.05 -0.03 -0.04 7.03 6.97 3n1eA1 ASN 889 HD22 0.08 0.00 -0.09 -0.04 7.74 7.69 3n1eA1 ILE 890 H 0.09 0.63 0.00 -0.55 8.25 8.43 3n1eA1 ILE 890 HA 0.18 0.02 0.38 -0.75 4.18 4.00 3n1eA1 ILE 890 HB -0.06 0.05 0.16 -0.04 1.89 2.00 3n1eA1 ILE 890 HG12 0.16 -0.03 -0.00 -0.04 1.49 1.58 3n1eA1 ILE 890 HG13 0.04 0.10 0.06 -0.04 1.21 1.36 3n1eA1 ILE 890 HG23 -0.11 -0.01 -0.13 -0.04 0.93 0.64 3n1eA1 ILE 890 HD13 -0.29 -0.02 -0.10 -0.04 0.88 0.42 3n1eA1 CYS 891 H 0.15 0.66 -0.20 -0.55 8.50 8.57 3n1eA1 CYS 891 HA -0.00 -0.02 0.30 -0.75 4.58 4.10 3n1eA1 CYS 891 HB2 0.27 0.12 0.11 -0.04 2.97 3.44 3n1eA1 CYS 891 HB3 -0.09 -0.03 0.01 -0.04 2.97 2.81 3n1eA1 LYS 892 H 0.11 0.61 -0.14 -0.55 8.42 8.45 3n1eA1 LYS 892 HA 0.06 0.02 0.49 -0.75 4.32 4.13 3n1eA1 LYS 892 HB2 0.09 0.10 0.14 -0.04 1.87 2.16 3n1eA1 LYS 892 HB3 0.07 0.06 0.15 -0.04 1.79 2.03 3n1eA1 LYS 892 HG2 0.05 -0.03 -0.12 -0.04 1.46 1.32 3n1eA1 LYS 892 HG3 0.05 -0.04 0.07 -0.04 1.46 1.50 3n1eA1 LYS 892 HD2 0.06 0.02 -0.01 -0.04 1.69 1.71 3n1eA1 LYS 892 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.66 3n1eA1 LYS 892 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 3n1eA1 LYS 892 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 3n1eA1 GLN 893 H 0.08 0.60 -0.12 -0.55 8.47 8.49 3n1eA1 GLN 893 HA 0.05 0.04 0.47 -0.75 4.36 4.16 3n1eA1 GLN 893 HB2 0.09 0.08 0.12 -0.04 2.15 2.39 3n1eA1 GLN 893 HB3 0.03 -0.04 0.06 -0.04 2.02 2.03 3n1eA1 GLN 893 HG2 0.06 0.23 0.07 -0.04 2.40 2.72 3n1eA1 GLN 893 HG3 0.03 -0.02 0.00 -0.04 2.39 2.36 3n1eA1 GLN 893 HE21 0.03 0.01 -0.07 -0.04 6.97 6.91 3n1eA1 GLN 893 HE22 0.05 0.03 -0.02 -0.04 7.69 7.70 3n1eA1 MET 894 H 0.10 0.59 -0.09 -0.55 8.47 8.53 3n1eA1 MET 894 HA 0.16 0.00 0.45 -0.75 4.52 4.38 3n1eA1 MET 894 HB2 0.04 0.13 0.13 -0.04 2.15 2.41 3n1eA1 MET 894 HB3 0.22 0.00 -0.01 -0.04 2.03 2.20 3n1eA1 MET 894 HG2 0.21 0.00 0.05 -0.04 2.63 2.84 3n1eA1 MET 894 HG3 0.05 0.00 -0.09 -0.04 2.56 2.49 3n1eA1 MET 894 HE3 0.06 -0.01 0.02 -0.04 2.10 2.14 3n1eA1 THR 895 H 0.05 0.60 -0.17 -0.55 8.28 8.21 3n1eA1 THR 895 HA 0.02 0.00 0.47 -0.75 4.39 4.13 3n1eA1 THR 895 HB 0.02 0.19 0.23 -0.04 4.32 4.72 3n1eA1 THR 895 HG23 -0.01 -0.01 -0.09 -0.04 1.22 1.07 3n1eA1 LYS 896 H 0.07 0.58 -0.08 -0.55 8.42 8.44 3n1eA1 LYS 896 HA 0.06 0.04 0.41 -0.75 4.32 4.07 3n1eA1 LYS 896 HB2 0.05 0.06 0.16 -0.04 1.87 2.09 3n1eA1 LYS 896 HB3 0.04 -0.02 0.01 -0.04 1.79 1.78 3n1eA1 LYS 896 HG2 0.04 0.09 0.07 -0.04 1.46 1.61 3n1eA1 LYS 896 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.42 3n1eA1 LYS 896 HD2 0.03 -0.00 0.02 -0.04 1.69 1.69 3n1eA1 LYS 896 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 3n1eA1 LYS 896 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 3n1eA1 LYS 896 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 3n1eA1 MET 897 H 0.10 0.52 -0.23 -0.55 8.47 8.32 3n1eA1 MET 897 HA 0.05 0.03 0.42 -0.75 4.52 4.27 3n1eA1 MET 897 HB2 0.02 0.06 0.12 -0.04 2.15 2.31 3n1eA1 MET 897 HB3 0.13 0.08 0.16 -0.04 2.03 2.36 3n1eA1 MET 897 HG2 0.02 -0.01 -0.19 -0.04 2.63 2.41 3n1eA1 MET 897 HG3 -0.03 -0.02 0.03 -0.04 2.56 2.50 3n1eA1 MET 897 HE3 -0.76 0.00 -0.09 -0.04 2.10 1.21 3n1eA1 HIS 898 H 0.33 0.44 -0.20 -0.55 8.41 8.44 3n1eA1 HIS 898 HA 0.31 0.01 0.32 -0.75 4.63 4.51 3n1eA1 HIS 898 HB2 0.14 0.05 0.14 -0.04 3.26 3.55 3n1eA1 HIS 898 HB3 0.03 0.10 0.21 -0.04 3.20 3.50 3n1eA1 HIS 898 HD2 -0.41 -0.01 -0.03 -0.04 6.97 6.47 3n1eA1 HIS 898 HE1 -0.34 -0.08 0.05 -0.04 7.75 7.34 3n1eA1 GLU 899 H 0.16 0.50 -0.14 -0.55 8.60 8.57 3n1eA1 GLU 899 HA 0.07 -0.00 0.44 -0.75 4.29 4.04 3n1eA1 GLU 899 HB2 0.06 0.10 0.18 -0.04 2.09 2.40 3n1eA1 GLU 899 HB3 0.04 -0.03 0.03 -0.04 1.99 1.99 3n1eA1 GLU 899 HG2 0.03 -0.04 0.06 -0.04 2.34 2.34 3n1eA1 GLU 899 HG3 0.09 0.03 0.08 -0.04 2.34 2.50 3n1eA1 ALA 900 H 0.07 0.45 -0.26 -0.55 8.40 8.12 3n1eA1 ALA 900 HA 0.04 0.03 0.43 -0.75 4.34 4.08 3n1eA1 ALA 900 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 3n1eA1 ILE 901 H 0.05 0.42 -0.17 -0.55 8.25 8.00 3n1eA1 ILE 901 HA 0.01 0.20 0.89 -0.75 4.18 4.53 3n1eA1 ILE 901 HB 0.00 -0.08 0.07 -0.04 1.89 1.84 3n1eA1 ILE 901 HG12 0.05 -0.09 -0.07 -0.04 1.49 1.35 3n1eA1 ILE 901 HG13 0.08 0.39 0.05 -0.04 1.21 1.69 3n1eA1 ILE 901 HG23 -0.00 -0.00 -0.09 -0.04 0.93 0.80 3n1eA1 ILE 901 HD13 0.10 0.01 -0.18 -0.04 0.88 0.77 3n1eA1 PHE 902 H 0.09 0.39 -0.13 -0.55 8.34 8.14 3n1eA1 PHE 902 HA -0.17 0.03 0.35 -0.75 4.62 4.07 3n1eA1 PHE 902 HB2 -0.29 0.20 0.17 -0.04 3.15 3.19 3n1eA1 PHE 902 HB3 -0.08 -0.01 0.11 -0.04 3.06 3.05 3n1eA1 PHE 902 HD2 -0.21 0.02 -0.05 -0.04 7.28 7.00 3n1eA1 PHE 902 HE2 0.02 0.00 -0.05 -0.04 7.38 7.31 3n1eA1 PHE 902 HZ 0.01 -0.05 -0.02 -0.04 7.32 7.22 3n1eA1 ASP 903 H 0.08 0.18 -0.22 -0.55 8.40 7.90 3n1eA1 ASP 903 HA -0.12 0.15 0.63 -0.75 4.63 4.53 3n1eA1 ASP 903 HB2 0.05 0.05 0.03 -0.04 2.71 2.80 3n1eA1 ASP 903 HB3 0.02 -0.01 0.13 -0.04 2.70 2.81 3n1eA1 LEU 904 H -0.05 0.42 -0.50 -0.55 8.37 7.70 3n1eA1 LEU 904 HA 0.00 0.16 0.83 -0.75 4.35 4.59 3n1eA1 LEU 904 HB2 -0.01 0.04 0.08 -0.04 1.64 1.71 3n1eA1 LEU 904 HB3 0.00 -0.06 0.08 -0.04 1.64 1.62 3n1eA1 LEU 904 HG 0.01 -0.06 -0.18 -0.04 1.64 1.36 3n1eA1 LEU 904 HD13 0.01 0.01 0.04 -0.04 0.93 0.95 3n1eA1 LEU 904 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 3n1eA1 LEU 905 H -0.08 0.39 0.01 -0.55 8.37 8.14 3n1eA1 LEU 905 HA 0.01 0.17 0.95 -0.75 4.35 4.73 3n1eA1 LEU 905 HB2 -0.04 0.08 0.03 -0.04 1.64 1.67 3n1eA1 LEU 905 HB3 -0.02 -0.04 -0.07 -0.04 1.64 1.47 3n1eA1 LEU 905 HG -0.02 -0.01 -0.24 -0.04 1.64 1.33 3n1eA1 LEU 905 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.73 3n1eA1 LEU 905 HD23 -0.05 0.01 0.02 -0.04 0.89 0.83 3n1eA1 PRO 906 HA -0.04 0.16 0.60 -0.51 4.44 4.65 3n1eA1 PRO 906 HB2 0.06 -0.19 0.02 -0.04 2.28 2.13 3n1eA1 PRO 906 HB3 0.07 0.07 0.14 -0.04 2.02 2.26 3n1eA1 PRO 906 HG2 0.25 0.01 0.08 -0.04 2.03 2.33 3n1eA1 PRO 906 HG3 0.20 0.11 0.07 -0.04 2.03 2.37 3n1eA1 PRO 906 HD2 0.06 0.03 0.20 -0.04 3.68 3.93 3n1eA1 PRO 906 HD3 0.14 0.27 0.16 -0.04 3.65 4.17 3n1eA1 GLU 907 H -0.04 0.17 0.18 -0.55 8.60 8.36 3n1eA1 GLU 907 HA -0.05 0.18 0.33 -0.75 4.29 4.00 3n1eA1 GLU 907 HB2 -0.04 0.08 0.16 -0.04 2.09 2.25 3n1eA1 GLU 907 HB3 -0.00 -0.05 0.16 -0.04 1.99 2.06 3n1eA1 GLU 907 HG2 0.02 -0.02 -0.16 -0.04 2.34 2.14 3n1eA1 GLU 907 HG3 0.05 0.05 0.08 -0.04 2.34 2.48 3n1eA1 GLU 908 H 0.01 0.10 -0.09 -0.55 8.60 8.06 3n1eA1 GLU 908 HA 0.02 0.11 0.41 -0.75 4.29 4.08 3n1eA1 GLU 908 HB2 0.00 0.04 0.10 -0.04 2.09 2.19 3n1eA1 GLU 908 HB3 -0.00 -0.02 0.08 -0.04 1.99 2.00 3n1eA1 GLU 908 HG2 -0.02 0.01 -0.21 -0.04 2.34 2.08 3n1eA1 GLU 908 HG3 -0.00 -0.00 0.04 -0.04 2.34 2.33 3n1eA1 GLN 909 H 0.01 0.13 -0.27 -0.55 8.47 7.80 3n1eA1 GLN 909 HA 0.00 0.04 0.46 -0.75 4.36 4.10 3n1eA1 GLN 909 HB2 0.01 0.11 0.07 -0.04 2.15 2.30 3n1eA1 GLN 909 HB3 -0.01 0.03 -0.03 -0.04 2.02 1.98 3n1eA1 GLN 909 HG2 -0.00 0.05 0.03 -0.04 2.40 2.43 3n1eA1 GLN 909 HG3 -0.02 0.01 0.02 -0.04 2.39 2.35 3n1eA1 GLN 909 HE21 -0.24 -0.00 -0.01 -0.04 6.97 6.68 3n1eA1 GLN 909 HE22 -0.11 0.04 -0.01 -0.04 7.69 7.57 3n1eA1 THR 910 H 0.02 0.42 -0.28 -0.55 8.28 7.89 3n1eA1 THR 910 HA 0.12 0.03 0.43 -0.75 4.39 4.21 3n1eA1 THR 910 HB 0.05 0.11 0.12 -0.04 4.32 4.56 3n1eA1 THR 910 HG23 0.19 -0.01 -0.14 -0.04 1.22 1.23 3n1eA1 GLN 911 H 0.07 0.60 -0.05 -0.55 8.47 8.54 3n1eA1 GLN 911 HA 0.12 0.04 0.51 -0.75 4.36 4.27 3n1eA1 GLN 911 HB2 0.04 0.12 0.21 -0.04 2.15 2.48 3n1eA1 GLN 911 HB3 0.05 -0.07 0.02 -0.04 2.02 1.98 3n1eA1 GLN 911 HG2 0.04 0.03 0.05 -0.04 2.40 2.48 3n1eA1 GLN 911 HG3 0.05 0.06 0.07 -0.04 2.39 2.53 3n1eA1 GLN 911 HE21 0.02 -0.11 0.00 -0.04 6.97 6.84 3n1eA1 GLN 911 HE22 0.02 0.51 0.15 -0.04 7.69 8.34 3n1eA1 MET 912 H 0.05 0.53 -0.14 -0.55 8.47 8.37 3n1eA1 MET 912 HA 0.04 0.01 0.37 -0.75 4.52 4.18 3n1eA1 MET 912 HB2 0.01 0.07 0.13 -0.04 2.15 2.32 3n1eA1 MET 912 HB3 0.01 -0.04 0.02 -0.04 2.03 1.99 3n1eA1 MET 912 HG2 0.01 0.30 0.07 -0.04 2.63 2.98 3n1eA1 MET 912 HG3 -0.01 -0.05 -0.02 -0.04 2.56 2.44 3n1eA1 MET 912 HE3 0.02 -0.02 -0.11 -0.04 2.10 1.95 3n1eA1 LEU 913 H 0.07 0.57 -0.22 -0.55 8.37 8.25 3n1eA1 LEU 913 HA -0.02 -0.00 0.44 -0.75 4.35 4.01 3n1eA1 LEU 913 HB2 -0.01 0.03 0.12 -0.04 1.64 1.74 3n1eA1 LEU 913 HB3 0.08 0.15 0.20 -0.04 1.64 2.03 3n1eA1 LEU 913 HG -0.32 -0.04 -0.28 -0.04 1.64 0.96 3n1eA1 LEU 913 HD13 -0.11 -0.03 0.02 -0.04 0.93 0.76 3n1eA1 LEU 913 HD23 -0.05 0.00 -0.05 -0.04 0.89 0.75 3n1eA1 PHE 914 H 0.29 0.59 -0.17 -0.55 8.34 8.50 3n1eA1 PHE 914 HA 0.05 -0.04 0.45 -0.75 4.62 4.33 3n1eA1 PHE 914 HB2 0.04 0.17 0.14 -0.04 3.15 3.46 3n1eA1 PHE 914 HB3 0.02 -0.05 0.01 -0.04 3.06 3.00 3n1eA1 PHE 914 HD2 0.03 0.13 0.03 -0.04 7.28 7.43 3n1eA1 PHE 914 HE2 0.06 -0.04 -0.04 -0.04 7.38 7.33 3n1eA1 PHE 914 HZ 0.13 0.04 0.02 -0.04 7.32 7.47 3n1eA1 LEU 915 H 0.13 0.55 -0.20 -0.55 8.37 8.30 3n1eA1 LEU 915 HA 0.10 0.02 0.53 -0.75 4.35 4.25 3n1eA1 LEU 915 HB2 0.06 0.12 0.14 -0.04 1.64 1.92 3n1eA1 LEU 915 HB3 0.05 -0.04 0.03 -0.04 1.64 1.64 3n1eA1 LEU 915 HG 0.09 0.12 0.02 -0.04 1.64 1.83 3n1eA1 LEU 915 HD13 0.04 -0.03 -0.04 -0.04 0.93 0.86 3n1eA1 LEU 915 HD23 0.06 -0.04 -0.04 -0.04 0.89 0.83 3n1eA1 ARG 916 H 0.03 0.51 -0.17 -0.55 8.46 8.28 3n1eA1 ARG 916 HA 0.03 0.03 0.51 -0.75 4.34 4.15 3n1eA1 ARG 916 HB2 -0.02 0.13 0.16 -0.04 1.90 2.14 3n1eA1 ARG 916 HB3 -0.00 -0.07 0.03 -0.04 1.80 1.72 3n1eA1 ARG 916 HG2 0.01 -0.06 0.02 -0.04 1.67 1.60 3n1eA1 ARG 916 HG3 0.01 0.30 0.10 -0.04 1.67 2.04 3n1eA1 ARG 916 HD2 -0.02 -0.00 -0.04 -0.04 3.22 3.12 3n1eA1 ARG 916 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.13 3n1eA1 ILE 917 H -0.02 0.63 0.01 -0.55 8.25 8.33 3n1eA1 ILE 917 HA 0.10 0.01 0.51 -0.75 4.18 4.05 3n1eA1 ILE 917 HB -0.08 0.11 0.16 -0.04 1.89 2.03 3n1eA1 ILE 917 HG12 -0.28 0.27 -0.03 -0.04 1.49 1.40 3n1eA1 ILE 917 HG13 -0.41 -0.04 -0.04 -0.04 1.21 0.68 3n1eA1 ILE 917 HG23 0.22 -0.03 -0.12 -0.04 0.93 0.96 3n1eA1 ILE 917 HD13 -0.13 -0.03 -0.03 -0.04 0.88 0.65 3n1eA1 ASN 918 H 0.13 0.72 -0.14 -0.55 8.53 8.70 3n1eA1 ASN 918 HA 0.21 -0.07 0.41 -0.75 4.76 4.56 3n1eA1 ASN 918 HB2 0.18 0.04 0.11 -0.04 2.88 3.18 3n1eA1 ASN 918 HB3 0.13 0.16 0.15 -0.04 2.79 3.18 3n1eA1 ASN 918 HD21 0.12 0.12 0.01 -0.04 7.03 7.23 3n1eA1 ASN 918 HD22 0.10 0.07 -0.04 -0.04 7.74 7.83 3n1eA1 ALA 919 H 0.09 0.45 -0.28 -0.55 8.40 8.11 3n1eA1 ALA 919 HA 0.04 0.02 0.44 -0.75 4.34 4.08 3n1eA1 ALA 919 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 3n1eA1 SER 920 H 0.13 0.52 -0.14 -0.55 8.46 8.42 3n1eA1 SER 920 HA 0.06 0.02 0.53 -0.75 4.49 4.34 3n1eA1 SER 920 HB2 0.13 0.02 0.14 -0.04 3.95 4.20 3n1eA1 SER 920 HB3 0.33 0.15 0.20 -0.04 3.93 4.57 3n1eA1 TYR 921 H 0.26 0.65 -0.04 -0.55 8.29 8.61 3n1eA1 TYR 921 HA -0.42 -0.02 0.46 -0.75 4.56 3.81 3n1eA1 TYR 921 HB2 -0.94 -0.01 0.07 -0.04 3.06 2.14 3n1eA1 TYR 921 HB3 -0.25 0.15 0.18 -0.04 2.98 3.01 3n1eA1 TYR 921 HD2 -0.84 0.05 -0.04 -0.04 7.15 6.28 3n1eA1 TYR 921 HE2 -0.95 -0.03 -0.05 -0.04 6.85 5.78 3n1eA1 LYS 922 H -0.02 0.67 -0.15 -0.55 8.42 8.36 3n1eA1 LYS 922 HA -0.41 -0.05 0.35 -0.75 4.32 3.45 3n1eA1 LYS 922 HB2 -0.06 0.16 0.15 -0.04 1.87 2.08 3n1eA1 LYS 922 HB3 -0.12 -0.06 -0.01 -0.04 1.79 1.56 3n1eA1 LYS 922 HG2 -0.07 -0.13 0.03 -0.04 1.46 1.26 3n1eA1 LYS 922 HG3 0.07 0.19 0.07 -0.04 1.46 1.76 3n1eA1 LYS 922 HD2 -0.02 -0.09 0.01 -0.04 1.69 1.54 3n1eA1 LYS 922 HD3 0.04 -0.02 -0.09 -0.04 1.68 1.57 3n1eA1 LYS 922 HE2 0.05 -0.01 -0.16 -0.04 2.99 2.83 3n1eA1 LYS 922 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 3n1eA1 LEU 923 H -0.12 0.49 -0.23 -0.55 8.37 7.96 3n1eA1 LEU 923 HA -0.16 0.02 0.40 -0.75 4.35 3.86 3n1eA1 LEU 923 HB2 -0.13 0.04 0.13 -0.04 1.64 1.64 3n1eA1 LEU 923 HB3 -0.26 0.10 0.20 -0.04 1.64 1.64 3n1eA1 LEU 923 HG -0.18 -0.04 0.02 -0.04 1.64 1.39 3n1eA1 LEU 923 HD13 -0.12 -0.01 -0.00 -0.04 0.93 0.77 3n1eA1 LEU 923 HD23 -0.54 -0.01 -0.20 -0.04 0.89 0.10 3n1eA1 HIS 924 H -0.16 0.54 -0.10 -0.55 8.41 8.14 3n1eA1 HIS 924 HA -0.08 0.03 0.47 -0.75 4.63 4.29 3n1eA1 HIS 924 HB2 -0.12 0.08 0.08 -0.04 3.26 3.26 3n1eA1 HIS 924 HB3 -0.07 -0.01 -0.07 -0.04 3.20 3.01 3n1eA1 HIS 924 HD2 0.16 0.07 -0.05 -0.04 6.97 7.10 3n1eA1 HIS 924 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 3n1eA1 LEU 925 H -0.38 0.65 -0.08 -0.55 8.37 8.01 3n1eA1 LEU 925 HA -0.23 0.02 0.48 -0.75 4.35 3.86 3n1eA1 LEU 925 HB2 -0.92 -0.01 0.08 -0.04 1.64 0.75 3n1eA1 LEU 925 HB3 -0.60 0.07 0.14 -0.04 1.64 1.20 3n1eA1 LEU 925 HG -0.34 0.04 -0.20 -0.04 1.64 1.09 3n1eA1 LEU 925 HD13 -0.08 -0.02 0.02 -0.04 0.93 0.80 3n1eA1 LEU 925 HD23 -0.32 -0.02 -0.05 -0.04 0.89 0.47 3n1eA1 LYS 926 H -0.26 0.74 -0.02 -0.55 8.42 8.33 3n1eA1 LYS 926 HA -0.24 0.10 0.50 -0.75 4.32 3.93 3n1eA1 LYS 926 HB2 -0.19 0.04 0.18 -0.04 1.87 1.85 3n1eA1 LYS 926 HB3 -0.14 0.06 0.16 -0.04 1.79 1.83 3n1eA1 LYS 926 HG2 -0.08 -0.07 -0.09 -0.04 1.46 1.19 3n1eA1 LYS 926 HG3 -0.13 0.14 0.09 -0.04 1.46 1.52 3n1eA1 LYS 926 HD2 -0.06 0.06 -0.03 -0.04 1.69 1.62 3n1eA1 LYS 926 HD3 -0.12 -0.06 -0.04 -0.04 1.68 1.42 3n1eA1 LYS 926 HE2 -0.06 -0.07 -0.03 -0.04 2.99 2.79 3n1eA1 LYS 926 HE3 -0.07 -0.03 -0.02 -0.04 2.99 2.82 3n1eA1 LYS 927 H -0.10 0.49 -0.23 -0.55 8.42 8.02 3n1eA1 LYS 927 HA -0.02 0.00 0.38 -0.75 4.32 3.92 3n1eA1 LYS 927 HB2 -0.06 0.00 0.15 -0.04 1.87 1.92 3n1eA1 LYS 927 HB3 -0.01 0.00 0.16 -0.04 1.79 1.90 3n1eA1 LYS 927 HG2 0.00 0.00 -0.10 -0.04 1.46 1.32 3n1eA1 LYS 927 HG3 -0.00 -0.05 0.06 -0.04 1.46 1.43 3n1eA1 LYS 927 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 3n1eA1 LYS 927 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 3n1eA1 LYS 927 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 3n1eA1 LYS 927 HE3 -0.05 0.00 0.02 -0.04 2.99 2.92 3n1eA1 GLN 928 H -0.02 0.48 -0.18 -0.55 8.47 8.21 3n1eA1 GLN 928 HA 0.10 0.05 0.48 -0.75 4.36 4.23 3n1eA1 GLN 928 HB2 0.06 0.04 0.09 -0.04 2.15 2.30 3n1eA1 GLN 928 HB3 0.08 0.01 0.19 -0.04 2.02 2.26 3n1eA1 GLN 928 HG2 0.27 0.01 0.11 -0.04 2.40 2.75 3n1eA1 GLN 928 HG3 0.17 -0.11 -0.09 -0.04 2.39 2.31 3n1eA1 GLN 928 HE21 0.12 0.03 -0.07 -0.04 6.97 7.01 3n1eA1 GLN 928 HE22 0.12 0.46 0.03 -0.04 7.69 8.26 3n1eA1 LEU 929 H -0.03 0.64 -0.05 -0.55 8.37 8.38 3n1eA1 LEU 929 HA 0.06 -0.02 0.39 -0.75 4.35 4.03 3n1eA1 LEU 929 HB2 -0.15 0.18 0.18 -0.04 1.64 1.81 3n1eA1 LEU 929 HB3 -0.02 0.02 0.06 -0.04 1.64 1.66 3n1eA1 LEU 929 HG -0.10 0.18 0.06 -0.04 1.64 1.73 3n1eA1 LEU 929 HD13 -0.82 -0.01 -0.10 -0.04 0.93 -0.04 3n1eA1 LEU 929 HD23 0.11 -0.04 -0.04 -0.04 0.89 0.87 3n1eA1 SER 930 H 0.01 0.47 -0.25 -0.55 8.46 8.15 3n1eA1 SER 930 HA 0.05 0.00 0.41 -0.75 4.49 4.20 3n1eA1 SER 930 HB2 0.03 0.00 0.19 -0.04 3.95 4.13 3n1eA1 SER 930 HB3 0.04 0.00 0.01 -0.04 3.93 3.94 3n1eA1 HIS 931 H 0.14 0.53 -0.06 -0.55 8.41 8.48 3n1eA1 HIS 931 HA 0.01 0.01 0.48 -0.75 4.63 4.38 3n1eA1 HIS 931 HB2 0.01 -0.02 0.16 -0.04 3.26 3.37 3n1eA1 HIS 931 HB3 0.02 0.09 0.25 -0.04 3.20 3.52 3n1eA1 HIS 931 HD2 0.02 0.05 -0.05 -0.04 6.97 6.94 3n1eA1 HIS 931 HE1 0.01 -0.04 0.02 -0.04 7.75 7.70 3n1eA1 LEU 932 H 0.07 0.55 -0.16 -0.55 8.37 8.28 3n1eA1 LEU 932 HA -0.14 0.08 0.47 -0.75 4.35 4.01 3n1eA1 LEU 932 HB2 0.04 0.01 0.11 -0.04 1.64 1.75 3n1eA1 LEU 932 HB3 -0.01 -0.11 0.13 -0.04 1.64 1.61 3n1eA1 LEU 932 HG 0.12 0.14 0.08 -0.04 1.64 1.94 3n1eA1 LEU 932 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 3n1eA1 LEU 932 HD23 0.02 0.01 0.03 -0.04 0.89 0.90 3n1eA1 ASN 933 H 0.00 0.33 -0.60 -0.55 8.53 7.71 3n1eA1 ASN 933 HA 0.03 0.05 0.29 -0.75 4.76 4.38 3n1eA1 ASN 933 HB2 -0.02 0.11 -0.01 -0.04 2.88 2.92 3n1eA1 ASN 933 HB3 0.00 -0.12 0.22 -0.04 2.79 2.85 3n1eA1 ASN 933 HD21 -0.00 -0.04 0.04 -0.04 7.03 6.99 3n1eA1 ASN 933 HD22 0.01 -0.05 0.06 -0.04 7.74 7.72 3n1eA1 VAL 934 H 0.09 0.55 -0.05 -0.55 8.24 8.29 3n1eA1 VAL 934 HA 0.09 0.04 0.74 -0.75 4.13 4.25 3n1eA1 VAL 934 HB 0.23 0.01 0.09 -0.04 2.12 2.41 3n1eA1 VAL 934 HG13 0.31 -0.05 -0.21 -0.04 0.97 0.98 3n1eA1 VAL 934 HG23 0.07 0.00 -0.09 -0.04 0.95 0.89 3n1eA1 ILE 935 H 0.06 0.10 0.18 -0.55 8.25 8.04 3n1eA1 ILE 935 HA 0.23 0.32 0.97 -0.75 4.18 4.96 3n1eA1 ILE 935 HB 0.01 -0.01 0.04 -0.04 1.89 1.89 3n1eA1 ILE 935 HG12 -0.00 0.09 0.02 -0.04 1.49 1.56 3n1eA1 ILE 935 HG13 -0.06 -0.21 -0.13 -0.04 1.21 0.77 3n1eA1 ILE 935 HG23 0.07 0.06 -0.29 -0.04 0.93 0.73 3n1eA1 ILE 935 HD13 -0.02 0.02 -0.07 -0.04 0.88 0.77 3n1eA1 ASN 936 H -0.15 0.28 0.10 -0.55 8.53 8.22 3n1eA1 ASN 936 HA -0.94 0.02 0.55 -0.75 4.76 3.64 3n1eA1 ASN 936 HB2 -0.94 0.05 0.12 -0.04 2.88 2.08 3n1eA1 ASN 936 HB3 -0.32 0.07 0.23 -0.04 2.79 2.73 3n1eA1 ASN 936 HD21 -0.31 -0.02 0.00 -0.04 7.03 6.67 3n1eA1 ASN 936 HD22 -0.23 0.05 0.05 -0.04 7.74 7.57 3n1eA1 ASP 937 H -0.24 0.32 0.04 -0.55 8.40 7.98 3n1eA1 ASP 937 HA -0.13 0.28 0.76 -0.75 4.63 4.79 3n1eA1 ASP 937 HB2 -0.07 0.07 0.12 -0.04 2.71 2.79 3n1eA1 ASP 937 HB3 -0.08 0.04 -0.08 -0.04 2.70 2.53 3n1eA1 GLY 938 H -0.21 0.05 -0.02 -0.55 8.43 7.71 3n1eA1 GLY 938 HA2 -0.11 0.01 0.28 -0.51 4.01 3.68 3n1eA1 GLY 938 HA3 -0.08 0.20 0.50 -0.51 4.01 4.11 3n1eA1 GLY 939 H -0.09 -0.06 -0.29 -0.55 8.43 7.44 3n1eA1 GLY 939 HA2 -0.04 0.24 0.55 -0.51 4.01 4.25 3n1eA1 GLY 939 HA3 -0.04 0.03 0.31 -0.51 4.01 3.79 3n1eA1 PRO 940 HA -0.02 0.12 0.33 -0.51 4.44 4.36 3n1eA1 PRO 940 HB2 -0.01 0.03 0.05 -0.04 2.28 2.31 3n1eA1 PRO 940 HB3 -0.01 0.09 0.10 -0.04 2.02 2.15 3n1eA1 PRO 940 HG2 -0.02 0.09 0.11 -0.04 2.03 2.17 3n1eA1 PRO 940 HG3 -0.02 0.11 0.11 -0.04 2.03 2.19 3n1eA1 PRO 940 HD2 -0.02 0.11 0.23 -0.04 3.68 3.95 3n1eA1 PRO 940 HD3 -0.02 0.23 0.23 -0.04 3.65 4.04 3n1eA1 GLN 941 H -0.01 0.15 -0.14 -0.55 8.47 7.92 3n1eA1 GLN 941 HA 0.00 0.00 0.43 -0.75 4.36 4.04 3n1eA1 GLN 941 HB2 -0.00 0.00 0.12 -0.04 2.15 2.23 3n1eA1 GLN 941 HB3 0.02 -0.03 0.05 -0.04 2.02 2.02 3n1eA1 GLN 941 HG2 0.03 -0.05 -0.04 -0.04 2.40 2.30 3n1eA1 GLN 941 HG3 -0.01 0.06 0.05 -0.04 2.39 2.45 3n1eA1 GLN 941 HE21 -0.01 0.17 0.01 -0.04 6.97 7.10 3n1eA1 GLN 941 HE22 -0.03 -0.02 0.05 -0.04 7.69 7.66 3n1eA1 ASN 942 H -0.03 0.10 -0.13 -0.55 8.53 7.93 3n1eA1 ASN 942 HA 0.05 0.09 0.43 -0.75 4.76 4.57 3n1eA1 ASN 942 HB2 -0.21 0.29 0.30 -0.04 2.88 3.22 3n1eA1 ASN 942 HB3 -0.13 0.10 0.13 -0.04 2.79 2.84 3n1eA1 ASN 942 HD21 -0.96 0.04 -0.05 -0.04 7.03 6.01 3n1eA1 ASN 942 HD22 -0.57 0.00 0.03 -0.04 7.74 7.17 3n1eA1 GLY 943 H -0.02 0.52 -0.36 -0.55 8.43 8.03 3n1eA1 GLY 943 HA2 0.00 -0.00 0.18 -0.51 4.01 3.68 3n1eA1 GLY 943 HA3 -0.00 0.11 0.21 -0.51 4.01 3.81 3n1eA1 LEU 944 H 0.02 0.43 -0.22 -0.55 8.37 8.06 3n1eA1 LEU 944 HA 0.01 0.03 0.33 -0.75 4.35 3.96 3n1eA1 LEU 944 HB2 0.01 0.12 0.11 -0.04 1.64 1.84 3n1eA1 LEU 944 HB3 -0.01 -0.04 -0.11 -0.04 1.64 1.44 3n1eA1 LEU 944 HG -0.00 0.10 -0.00 -0.04 1.64 1.70 3n1eA1 LEU 944 HD13 -0.02 -0.03 -0.17 -0.04 0.93 0.66 3n1eA1 LEU 944 HD23 -0.02 0.00 -0.15 -0.04 0.89 0.68 3n1eA1 VAL 945 H 0.13 0.48 -0.13 -0.55 8.24 8.17 3n1eA1 VAL 945 HA 0.10 0.00 0.51 -0.75 4.13 3.98 3n1eA1 VAL 945 HB 0.49 0.11 0.11 -0.04 2.12 2.79 3n1eA1 VAL 945 HG13 0.17 -0.01 -0.12 -0.04 0.97 0.97 3n1eA1 VAL 945 HG23 0.23 0.04 -0.00 -0.04 0.95 1.18 3n1eA1 THR 946 H 0.19 0.68 -0.10 -0.55 8.28 8.51 3n1eA1 THR 946 HA 0.24 -0.03 0.36 -0.75 4.39 4.20 3n1eA1 THR 946 HB 0.08 0.14 0.08 -0.04 4.32 4.58 3n1eA1 THR 946 HG23 0.09 -0.02 -0.09 -0.04 1.22 1.16 3n1eA1 ALA 947 H 0.07 0.52 -0.32 -0.55 8.40 8.12 3n1eA1 ALA 947 HA 0.07 0.02 0.41 -0.75 4.34 4.09 3n1eA1 ALA 947 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 3n1eA1 ASP 948 H -0.03 0.62 0.00 -0.55 8.40 8.45 3n1eA1 ASP 948 HA -0.08 -0.05 0.52 -0.75 4.63 4.26 3n1eA1 ASP 948 HB2 -0.28 0.24 0.26 -0.04 2.71 2.88 3n1eA1 ASP 948 HB3 -1.22 0.01 0.07 -0.04 2.70 1.52 3n1eA1 VAL 949 H 0.11 0.76 -0.12 -0.55 8.24 8.44 3n1eA1 VAL 949 HA 0.46 -0.03 0.44 -0.75 4.13 4.24 3n1eA1 VAL 949 HB 0.21 0.14 0.10 -0.04 2.12 2.52 3n1eA1 VAL 949 HG13 0.20 -0.03 -0.11 -0.04 0.97 0.99 3n1eA1 VAL 949 HG23 0.20 0.02 -0.02 -0.04 0.95 1.12 3n1eA1 ALA 950 H 0.16 0.57 -0.19 -0.55 8.40 8.39 3n1eA1 ALA 950 HA 0.13 -0.05 0.48 -0.75 4.34 4.14 3n1eA1 ALA 950 HB3 0.10 0.05 0.10 -0.04 1.41 1.62 3n1eA1 PHE 951 H 0.29 0.49 -0.19 -0.55 8.34 8.38 3n1eA1 PHE 951 HA 0.05 0.05 0.57 -0.75 4.62 4.54 3n1eA1 PHE 951 HB2 0.06 0.03 0.11 -0.04 3.15 3.31 3n1eA1 PHE 951 HB3 0.14 0.13 0.21 -0.04 3.06 3.50 3n1eA1 PHE 951 HD2 0.13 0.01 -0.07 -0.04 7.28 7.32 3n1eA1 PHE 951 HE2 0.06 0.04 -0.08 -0.04 7.38 7.35 3n1eA1 PHE 951 HZ 0.04 0.02 -0.03 -0.04 7.32 7.31 3n1eA1 TYR 952 H 0.45 0.51 -0.05 -0.55 8.29 8.65 3n1eA1 TYR 952 HA -0.15 0.01 0.40 -0.75 4.56 4.07 3n1eA1 TYR 952 HB2 0.11 -0.01 0.11 -0.04 3.06 3.22 3n1eA1 TYR 952 HB3 0.12 0.14 0.22 -0.04 2.98 3.42 3n1eA1 TYR 952 HD2 -0.34 -0.00 -0.10 -0.04 7.15 6.66 3n1eA1 TYR 952 HE2 -0.52 -0.00 -0.07 -0.04 6.85 6.22 3n1eA1 THR 953 H 0.18 0.69 -0.05 -0.55 8.28 8.54 3n1eA1 THR 953 HA -0.12 0.00 0.42 -0.75 4.39 3.94 3n1eA1 THR 953 HB 0.06 0.00 0.12 -0.04 4.32 4.46 3n1eA1 THR 953 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.12 3n1eA1 GLY 954 H -0.06 0.58 -0.15 -0.55 8.43 8.25 3n1eA1 GLY 954 HA2 -0.09 0.03 0.42 -0.51 4.01 3.86 3n1eA1 GLY 954 HA3 -0.11 0.11 0.31 -0.51 4.01 3.81 3n1eA1 ASN 955 H -0.39 0.64 -0.09 -0.55 8.53 8.15 3n1eA1 ASN 955 HA -0.29 0.03 0.41 -0.75 4.76 4.14 3n1eA1 ASN 955 HB2 -0.72 0.04 0.10 -0.04 2.88 2.26 3n1eA1 ASN 955 HB3 -0.47 0.09 0.14 -0.04 2.79 2.50 3n1eA1 ASN 955 HD21 -0.15 -0.03 -0.05 -0.04 7.03 6.77 3n1eA1 ASN 955 HD22 -0.27 0.01 0.00 -0.04 7.74 7.45 3n1eA1 LEU 956 H -0.41 0.50 -0.17 -0.55 8.37 7.75 3n1eA1 LEU 956 HA -0.33 -0.01 0.41 -0.75 4.35 3.67 3n1eA1 LEU 956 HB2 -0.62 0.02 0.12 -0.04 1.64 1.11 3n1eA1 LEU 956 HB3 -0.32 0.05 0.16 -0.04 1.64 1.49 3n1eA1 LEU 956 HG -0.18 -0.04 0.01 -0.04 1.64 1.39 3n1eA1 LEU 956 HD13 -0.13 -0.02 -0.04 -0.04 0.93 0.70 3n1eA1 LEU 956 HD23 -0.12 -0.00 -0.23 -0.04 0.89 0.49 3n1eA1 GLN 957 H -0.20 0.61 -0.08 -0.55 8.47 8.25 3n1eA1 GLN 957 HA -0.14 0.10 0.07 -0.75 4.36 3.63 3n1eA1 GLN 957 HB2 -0.09 0.05 0.12 -0.04 2.15 2.18 3n1eA1 GLN 957 HB3 -0.07 -0.02 0.12 -0.04 2.02 2.01 3n1eA1 GLN 957 HG2 -0.07 0.14 0.04 -0.04 2.40 2.47 3n1eA1 GLN 957 HG3 -0.10 -0.09 0.06 -0.04 2.39 2.22 3n1eA1 GLN 957 HE21 0.01 -0.15 0.06 -0.04 6.97 6.84 3n1eA1 GLN 957 HE22 -0.01 0.12 0.05 -0.04 7.69 7.80 3n1eA1 ALA 958 H -0.19 0.34 -0.52 -0.55 8.40 7.49 3n1eA1 ALA 958 HA -0.12 0.03 0.58 -0.75 4.34 4.07 3n1eA1 ALA 958 HB3 -0.14 0.00 0.09 -0.04 1.41 1.32 3n1eA1 LEU 959 H -0.29 0.45 -0.30 -0.55 8.37 7.68 3n1eA1 LEU 959 HA -0.39 0.02 0.65 -0.75 4.35 3.87 3n1eA1 LEU 959 HB2 -0.59 0.15 0.11 -0.04 1.64 1.27 3n1eA1 LEU 959 HB3 -1.38 -0.04 0.03 -0.04 1.64 0.21 3n1eA1 LEU 959 HG -0.36 0.26 0.08 -0.04 1.64 1.57 3n1eA1 LEU 959 HD13 -0.42 -0.04 -0.03 -0.04 0.93 0.40 3n1eA1 LEU 959 HD23 -0.38 -0.03 0.02 -0.04 0.89 0.47 3n1eA1 LYS 960 H -0.27 0.10 0.15 -0.55 8.42 7.85 3n1eA1 LYS 960 HA -0.05 0.01 0.34 -0.75 4.32 3.86 3n1eA1 LYS 960 HB2 -0.09 0.00 0.15 -0.04 1.87 1.89 3n1eA1 LYS 960 HB3 0.07 -0.00 -0.00 -0.04 1.79 1.82 3n1eA1 LYS 960 HG2 -0.09 0.01 0.08 -0.04 1.46 1.42 3n1eA1 LYS 960 HG3 -0.18 0.02 0.12 -0.04 1.46 1.38 3n1eA1 LYS 960 HD2 -0.55 0.00 0.03 -0.04 1.69 1.12 3n1eA1 LYS 960 HD3 -0.11 -0.00 0.03 -0.04 1.68 1.55 3n1eA1 LYS 960 HE2 -0.17 0.01 0.04 -0.04 2.99 2.83 3n1eA1 LYS 960 HE3 -0.38 -0.00 0.04 -0.04 2.99 2.61 3n1eA1 GLY 961 H 0.02 0.11 0.20 -0.55 8.43 8.21 3n1eA1 GLY 961 HA2 0.05 -0.03 0.38 -0.51 4.01 3.90 3n1eA1 GLY 961 HA3 0.12 0.14 0.60 -0.51 4.01 4.36 3n1eA1 LEU 962 H -0.08 0.63 -0.15 -0.55 8.37 8.23 3n1eA1 LEU 962 HA -0.04 0.13 0.78 -0.75 4.35 4.46 3n1eA1 LEU 962 HB2 -0.23 0.28 -0.01 -0.04 1.64 1.65 3n1eA1 LEU 962 HB3 -0.17 -0.12 0.03 -0.04 1.64 1.35 3n1eA1 LEU 962 HG -0.22 0.12 -0.32 -0.04 1.64 1.19 3n1eA1 LEU 962 HD13 -0.91 0.01 -0.04 -0.04 0.93 -0.05 3n1eA1 LEU 962 HD23 -0.05 -0.01 -0.29 -0.04 0.89 0.50 3n1eA1 LYS 963 H -0.04 0.02 -0.11 -0.55 8.42 7.73 3n1eA1 LYS 963 HA -0.06 0.24 0.34 -0.75 4.32 4.08 3n1eA1 LYS 963 HB2 -0.05 0.11 0.13 -0.04 1.87 2.02 3n1eA1 LYS 963 HB3 -0.03 -0.11 0.10 -0.04 1.79 1.71 3n1eA1 LYS 963 HG2 -0.02 -0.02 -0.24 -0.04 1.46 1.14 3n1eA1 LYS 963 HG3 -0.03 0.03 0.03 -0.04 1.46 1.44 3n1eA1 LYS 963 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 3n1eA1 LYS 963 HD3 -0.03 0.03 -0.00 -0.04 1.68 1.64 3n1eA1 LYS 963 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.93 3n1eA1 LYS 963 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 3n1eA1 ASP 964 H -0.01 0.05 -0.26 -0.55 8.40 7.62 3n1eA1 ASP 964 HA -0.01 0.26 0.78 -0.75 4.63 4.91 3n1eA1 ASP 964 HB2 0.00 -0.02 0.01 -0.04 2.71 2.67 3n1eA1 ASP 964 HB3 0.00 -0.01 0.12 -0.04 2.70 2.78 3n1eA1 LEU 965 H -0.01 0.39 -0.35 -0.55 8.37 7.85 3n1eA1 LEU 965 HA 0.02 -0.01 0.51 -0.75 4.35 4.11 3n1eA1 LEU 965 HB2 -0.01 0.25 0.08 -0.04 1.64 1.92 3n1eA1 LEU 965 HB3 0.03 -0.06 -0.19 -0.04 1.64 1.37 3n1eA1 LEU 965 HG 0.05 -0.02 -0.01 -0.04 1.64 1.62 3n1eA1 LEU 965 HD13 0.02 -0.03 0.01 -0.04 0.93 0.90 3n1eA1 LEU 965 HD23 0.08 0.02 -0.09 -0.04 0.89 0.86 3n1eA1 ASP 966 H 0.03 0.16 0.13 -0.55 8.40 8.16 3n1eA1 ASP 966 HA 0.03 0.07 0.67 -0.75 4.63 4.64 3n1eA1 ASP 966 HB2 0.02 0.09 0.11 -0.04 2.71 2.90 3n1eA1 ASP 966 HB3 0.03 0.01 0.22 -0.04 2.70 2.92 3n1eA1 LEU 967 H 0.04 0.23 0.07 -0.55 8.37 8.17 3n1eA1 LEU 967 HA 0.07 0.20 0.37 -0.75 4.35 4.24 3n1eA1 LEU 967 HB2 0.08 -0.10 0.01 -0.04 1.64 1.59 3n1eA1 LEU 967 HB3 0.13 -0.00 -0.03 -0.04 1.64 1.70 3n1eA1 LEU 967 HG 0.04 0.19 -0.15 -0.04 1.64 1.68 3n1eA1 LEU 967 HD13 0.05 -0.00 -0.01 -0.04 0.93 0.92 3n1eA1 LEU 967 HD23 0.07 0.01 -0.18 -0.04 0.89 0.76 3n1eA1 ASN 968 H 0.05 0.06 -0.12 -0.55 8.53 7.98 3n1eA1 ASN 968 HA 0.05 -0.01 0.31 -0.75 4.76 4.36 3n1eA1 ASN 968 HB2 0.04 0.06 -0.11 -0.04 2.88 2.83 3n1eA1 ASN 968 HB3 0.04 0.20 -0.09 -0.04 2.79 2.90 3n1eA1 ASN 968 HD21 0.03 0.02 -0.00 -0.04 7.03 7.03 3n1eA1 ASN 968 HD22 0.02 0.08 -0.00 -0.04 7.74 7.80 3n1eA1 MET 969 H 0.08 0.08 -0.09 -0.55 8.47 7.99 3n1eA1 MET 969 HA 0.04 0.00 0.36 -0.75 4.52 4.17 3n1eA1 MET 969 HB2 0.11 0.00 0.03 -0.04 2.15 2.25 3n1eA1 MET 969 HB3 0.12 0.00 -0.08 -0.04 2.03 2.02 3n1eA1 MET 969 HG2 0.16 0.00 -0.03 -0.04 2.63 2.72 3n1eA1 MET 969 HG3 0.06 0.00 0.04 -0.04 2.56 2.62 3n1eA1 MET 969 HE3 0.06 -0.00 -0.03 -0.04 2.10 2.08 3n1eA1 ALA 970 H 0.09 0.07 -0.27 -0.55 8.40 7.75 3n1eA1 ALA 970 HA 0.28 0.09 0.35 -0.75 4.34 4.30 3n1eA1 ALA 970 HB3 0.12 0.03 0.01 -0.04 1.41 1.53 3n1eA1 GLU 971 H 0.04 0.30 -0.46 -0.55 8.60 7.94 3n1eA1 GLU 971 HA 0.03 0.03 0.42 -0.75 4.29 4.01 3n1eA1 GLU 971 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 3n1eA1 GLU 971 HB3 -0.01 0.20 0.10 -0.04 1.99 2.24 3n1eA1 GLU 971 HG2 -0.05 0.01 -0.22 -0.04 2.34 2.04 3n1eA1 GLU 971 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 3n1eA1 ILE 972 H -0.14 0.46 -0.31 -0.55 8.25 7.71 3n1eA1 ILE 972 HA -0.24 0.10 0.35 -0.75 4.18 3.63 3n1eA1 ILE 972 HB -0.57 -0.03 0.05 -0.04 1.89 1.30 3n1eA1 ILE 972 HG12 -0.52 0.18 0.02 -0.04 1.49 1.13 3n1eA1 ILE 972 HG13 -1.92 0.01 -0.35 -0.04 1.21 -1.10 3n1eA1 ILE 972 HG23 -0.25 0.01 0.08 -0.04 0.93 0.73 3n1eA1 ILE 972 HD13 -0.39 -0.04 -0.09 -0.04 0.88 0.33 3n1eA1 TRP 973 H -0.00 0.37 -0.45 -0.55 7.97 7.34 3n1eA1 TRP 973 HA 0.01 0.19 0.78 -0.75 4.62 4.84 3n1eA1 TRP 973 HB2 0.01 0.10 0.05 -0.04 3.23 3.35 3n1eA1 TRP 973 HB3 0.01 -0.08 0.16 -0.04 3.23 3.27 3n1eA1 TRP 973 HD1 0.02 0.03 0.01 -0.04 7.22 7.24 3n1eA1 TRP 973 HE1 0.03 -0.04 -0.11 -0.04 10.20 10.05 3n1eA1 TRP 973 HE3 0.01 0.06 -0.01 -0.04 7.59 7.62 3n1eA1 TRP 973 HZ2 0.04 -0.04 -0.13 -0.04 7.44 7.27 3n1eA1 TRP 973 HZ3 0.02 0.13 -0.45 -0.04 7.13 6.79 3n1eA1 TRP 973 HH2 0.03 -0.04 -0.13 -0.04 7.19 7.01 3n1eA1 GLU 974 H 0.05 0.45 -0.26 -0.55 8.60 8.29 3n1eA1 GLU 974 HA 0.09 0.06 0.23 -0.75 4.29 3.92 3n1eA1 GLU 974 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 3n1eA1 GLU 974 HB3 0.03 -0.03 0.06 -0.04 1.99 2.02 3n1eA1 GLU 974 HG2 0.05 -0.00 0.16 -0.04 2.34 2.50 3n1eA1 GLU 974 HG3 0.01 -0.01 0.13 -0.04 2.34 2.43