============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 25 1.000 7.127 7.394 16.957 -99.200 -91.000 TYR 30 0.840 1.442 0.521 13.959 -99.200 -91.000 HIS 48 0.900 18.582 0.331 2.116 -99.200 -91.000 TYR 56 0.840 11.817 6.040 -0.026 -99.200 -91.000 PHE 61 1.000 4.317 9.620 5.310 -99.200 -91.000 TYR 80 0.840 7.619 -9.865 10.995 -99.200 -91.000 TYR 91 0.840 17.758 -6.204 3.832 -99.200 -91.000 TYR 93 0.840 7.834 -13.921 3.847 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2do7A16 GLY 801 HA2 -0.00 -0.09 0.22 -0.51 4.01 3.63 2do7A16 GLY 801 HA3 -0.00 -0.03 0.12 -0.51 4.01 3.60 2do7A16 SER 802 H -0.00 0.08 0.09 -0.55 8.46 8.08 2do7A16 SER 802 HA -0.00 0.11 0.70 -0.75 4.49 4.54 2do7A16 SER 802 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.97 2do7A16 SER 802 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.89 2do7A16 SER 803 H -0.00 0.21 0.17 -0.55 8.46 8.29 2do7A16 SER 803 HA -0.00 0.17 0.78 -0.75 4.49 4.68 2do7A16 SER 803 HB2 -0.00 0.09 -0.22 -0.04 3.95 3.78 2do7A16 SER 803 HB3 -0.00 -0.02 -0.04 -0.04 3.93 3.83 2do7A16 GLY 804 H -0.00 0.12 0.10 -0.55 8.43 8.10 2do7A16 GLY 804 HA2 -0.00 0.01 0.31 -0.51 4.01 3.83 2do7A16 GLY 804 HA3 -0.00 -0.01 0.37 -0.51 4.01 3.86 2do7A16 SER 805 H -0.00 0.07 0.17 -0.55 8.46 8.15 2do7A16 SER 805 HA -0.01 -0.06 0.31 -0.75 4.49 3.98 2do7A16 SER 805 HB2 -0.01 0.25 -0.28 -0.04 3.95 3.87 2do7A16 SER 805 HB3 -0.01 -0.00 0.22 -0.04 3.93 4.10 2do7A16 SER 806 H -0.00 -0.10 -0.27 -0.55 8.46 7.54 2do7A16 SER 806 HA -0.00 0.26 0.76 -0.75 4.49 4.75 2do7A16 SER 806 HB2 -0.00 0.06 -0.10 -0.04 3.95 3.86 2do7A16 SER 806 HB3 -0.00 -0.07 0.00 -0.04 3.93 3.82 2do7A16 GLY 807 H -0.00 -0.05 -0.07 -0.55 8.43 7.76 2do7A16 GLY 807 HA2 0.00 0.03 0.36 -0.51 4.01 3.89 2do7A16 GLY 807 HA3 0.00 0.13 0.36 -0.51 4.01 3.99 2do7A16 ILE 808 H 0.00 0.12 0.07 -0.55 8.25 7.89 2do7A16 ILE 808 HA 0.00 0.03 0.46 -0.75 4.18 3.92 2do7A16 ILE 808 HB 0.00 0.07 -0.01 -0.04 1.89 1.91 2do7A16 ILE 808 HG12 0.01 -0.01 0.04 -0.04 1.49 1.49 2do7A16 ILE 808 HG13 0.01 -0.00 -0.09 -0.04 1.21 1.08 2do7A16 ILE 808 HG23 0.00 0.01 0.02 -0.04 0.93 0.92 2do7A16 ILE 808 HD13 0.01 0.01 -0.09 -0.04 0.88 0.77 2do7A16 GLN 809 H 0.00 0.10 0.16 -0.55 8.47 8.19 2do7A16 GLN 809 HA 0.00 0.12 0.57 -0.75 4.36 4.30 2do7A16 GLN 809 HB2 0.00 -0.03 0.22 -0.04 2.15 2.30 2do7A16 GLN 809 HB3 0.00 0.00 0.02 -0.04 2.02 2.01 2do7A16 GLN 809 HG2 0.00 0.01 0.03 -0.04 2.40 2.39 2do7A16 GLN 809 HG3 0.00 0.05 0.00 -0.04 2.39 2.40 2do7A16 GLN 809 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 2do7A16 GLN 809 HE22 0.00 -0.01 0.02 -0.04 7.69 7.65 2do7A16 MET 810 H 0.00 0.30 0.14 -0.55 8.47 8.36 2do7A16 MET 810 HA 0.00 0.16 0.90 -0.75 4.52 4.82 2do7A16 MET 810 HB2 0.01 -0.03 -0.03 -0.04 2.15 2.06 2do7A16 MET 810 HB3 0.01 0.01 -0.11 -0.04 2.03 1.90 2do7A16 MET 810 HG2 0.01 0.18 -0.05 -0.04 2.63 2.73 2do7A16 MET 810 HG3 0.01 0.00 0.19 -0.04 2.56 2.72 2do7A16 MET 810 HE3 0.01 0.01 0.03 -0.04 2.10 2.11 2do7A16 LYS 811 H 0.00 0.21 -0.00 -0.55 8.42 8.07 2do7A16 LYS 811 HA 0.00 0.18 0.82 -0.75 4.32 4.57 2do7A16 LYS 811 HB2 0.00 -0.02 0.01 -0.04 1.87 1.83 2do7A16 LYS 811 HB3 0.00 -0.00 0.19 -0.04 1.79 1.94 2do7A16 LYS 811 HG2 0.00 0.03 -0.16 -0.04 1.46 1.28 2do7A16 LYS 811 HG3 0.00 0.02 -0.01 -0.04 1.46 1.43 2do7A16 LYS 811 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2do7A16 LYS 811 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2do7A16 LYS 811 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2do7A16 LYS 811 HE3 0.00 0.00 -0.05 -0.04 2.99 2.90 2do7A16 GLU 812 H 0.00 0.28 0.06 -0.55 8.60 8.40 2do7A16 GLU 812 HA 0.00 0.15 0.84 -0.75 4.29 4.52 2do7A16 GLU 812 HB2 0.01 0.04 0.00 -0.04 2.09 2.09 2do7A16 GLU 812 HB3 0.01 -0.03 -0.06 -0.04 1.99 1.86 2do7A16 GLU 812 HG2 0.01 -0.02 -0.03 -0.04 2.34 2.25 2do7A16 GLU 812 HG3 0.01 0.04 0.09 -0.04 2.34 2.43 2do7A16 THR 813 H 0.00 0.16 0.16 -0.55 8.28 8.06 2do7A16 THR 813 HA 0.00 0.19 0.94 -0.75 4.39 4.76 2do7A16 THR 813 HB 0.00 0.02 -0.06 -0.04 4.32 4.24 2do7A16 THR 813 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 2do7A16 VAL 814 H 0.00 0.15 0.14 -0.55 8.24 7.98 2do7A16 VAL 814 HA 0.00 0.07 0.68 -0.75 4.13 4.13 2do7A16 VAL 814 HB 0.00 -0.01 0.12 -0.04 2.12 2.18 2do7A16 VAL 814 HG13 -0.00 0.01 -0.01 -0.04 0.97 0.92 2do7A16 VAL 814 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.88 2do7A16 GLU 815 H -0.00 0.12 0.17 -0.55 8.60 8.35 2do7A16 GLU 815 HA -0.00 0.19 0.84 -0.75 4.29 4.56 2do7A16 GLU 815 HB2 -0.00 0.02 0.02 -0.04 2.09 2.09 2do7A16 GLU 815 HB3 -0.00 -0.06 0.17 -0.04 1.99 2.05 2do7A16 GLU 815 HG2 -0.00 0.05 -0.12 -0.04 2.34 2.23 2do7A16 GLU 815 HG3 -0.00 0.01 0.01 -0.04 2.34 2.32 2do7A16 GLU 816 H -0.00 0.08 0.19 -0.55 8.60 8.32 2do7A16 GLU 816 HA -0.00 0.21 0.83 -0.75 4.29 4.57 2do7A16 GLU 816 HB2 -0.00 0.02 0.04 -0.04 2.09 2.11 2do7A16 GLU 816 HB3 -0.00 0.03 0.04 -0.04 1.99 2.02 2do7A16 GLU 816 HG2 -0.00 -0.01 0.15 -0.04 2.34 2.43 2do7A16 GLU 816 HG3 -0.00 -0.02 0.07 -0.04 2.34 2.34 2do7A16 GLN 817 H -0.00 0.02 0.18 -0.55 8.47 8.12 2do7A16 GLN 817 HA -0.01 0.25 0.90 -0.75 4.36 4.75 2do7A16 GLN 817 HB2 -0.00 -0.04 0.04 -0.04 2.15 2.10 2do7A16 GLN 817 HB3 -0.01 0.01 0.03 -0.04 2.02 2.02 2do7A16 GLN 817 HG2 -0.01 0.03 0.04 -0.04 2.40 2.42 2do7A16 GLN 817 HG3 -0.01 0.10 -0.27 -0.04 2.39 2.16 2do7A16 GLN 817 HE21 -0.01 0.04 -0.05 -0.04 6.97 6.91 2do7A16 GLN 817 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 2do7A16 ALA 818 H -0.01 0.29 0.19 -0.55 8.40 8.32 2do7A16 ALA 818 HA -0.01 0.09 0.49 -0.75 4.34 4.16 2do7A16 ALA 818 HB3 -0.01 0.05 -0.10 -0.04 1.41 1.31 2do7A16 SER 819 H -0.01 0.19 0.07 -0.55 8.46 8.17 2do7A16 SER 819 HA -0.01 0.18 0.82 -0.75 4.49 4.73 2do7A16 SER 819 HB2 -0.00 0.02 0.05 -0.04 3.95 3.97 2do7A16 SER 819 HB3 -0.01 0.01 0.22 -0.04 3.93 4.12 2do7A16 THR 820 H -0.01 0.36 -0.00 -0.55 8.28 8.08 2do7A16 THR 820 HA 0.01 0.16 0.94 -0.75 4.39 4.74 2do7A16 THR 820 HB -0.01 0.02 0.01 -0.04 4.32 4.30 2do7A16 THR 820 HG23 0.04 -0.01 -0.12 -0.04 1.22 1.09 2do7A16 THR 821 H 0.02 0.20 0.12 -0.55 8.28 8.07 2do7A16 THR 821 HA 0.00 0.24 0.91 -0.75 4.39 4.79 2do7A16 THR 821 HB 0.02 -0.03 0.08 -0.04 4.32 4.35 2do7A16 THR 821 HG23 0.02 -0.05 0.07 -0.04 1.22 1.21 2do7A16 GLU 822 H 0.00 0.24 0.19 -0.55 8.60 8.48 2do7A16 GLU 822 HA 0.04 0.14 0.47 -0.75 4.29 4.18 2do7A16 GLU 822 HB2 -0.05 0.10 0.13 -0.04 2.09 2.23 2do7A16 GLU 822 HB3 0.01 -0.01 0.17 -0.04 1.99 2.11 2do7A16 GLU 822 HG2 0.01 0.07 -0.01 -0.04 2.34 2.37 2do7A16 GLU 822 HG3 0.06 -0.06 -0.23 -0.04 2.34 2.08 2do7A16 ARG 823 H 0.04 0.12 -0.01 -0.55 8.46 8.06 2do7A16 ARG 823 HA 0.07 0.10 0.36 -0.75 4.34 4.11 2do7A16 ARG 823 HB2 0.03 0.01 0.13 -0.04 1.90 2.03 2do7A16 ARG 823 HB3 0.04 0.01 0.00 -0.04 1.80 1.81 2do7A16 ARG 823 HG2 0.03 0.05 -0.01 -0.04 1.67 1.71 2do7A16 ARG 823 HG3 0.05 0.02 -0.00 -0.04 1.67 1.69 2do7A16 ARG 823 HD2 0.04 0.06 0.02 -0.04 3.22 3.30 2do7A16 ARG 823 HD3 0.05 -0.03 0.06 -0.04 3.22 3.25 2do7A16 VAL 824 H 0.05 0.06 -0.43 -0.55 8.24 7.38 2do7A16 VAL 824 HA 0.04 0.10 0.46 -0.75 4.13 3.97 2do7A16 VAL 824 HB 0.02 -0.01 0.06 -0.04 2.12 2.14 2do7A16 VAL 824 HG13 0.04 -0.01 0.00 -0.04 0.97 0.96 2do7A16 VAL 824 HG23 -0.04 0.01 0.03 -0.04 0.95 0.91 2do7A16 PHE 825 H 0.17 0.21 -0.39 -0.55 8.34 7.78 2do7A16 PHE 825 HA -0.04 0.03 0.49 -0.75 4.62 4.35 2do7A16 PHE 825 HB2 -0.03 0.04 0.12 -0.04 3.15 3.24 2do7A16 PHE 825 HB3 -0.03 0.07 0.28 -0.04 3.06 3.34 2do7A16 PHE 825 HD2 -0.05 0.00 -0.10 -0.04 7.28 7.10 2do7A16 PHE 825 HE2 -0.05 0.01 -0.05 -0.04 7.38 7.25 2do7A16 PHE 825 HZ -0.04 0.02 -0.03 -0.04 7.32 7.22 2do7A16 GLN 826 H 0.21 0.55 0.06 -0.55 8.47 8.74 2do7A16 GLN 826 HA -0.11 0.04 0.35 -0.75 4.36 3.88 2do7A16 GLN 826 HB2 0.13 0.01 0.10 -0.04 2.15 2.35 2do7A16 GLN 826 HB3 0.14 0.03 0.07 -0.04 2.02 2.22 2do7A16 GLN 826 HG2 0.23 0.02 -0.03 -0.04 2.40 2.57 2do7A16 GLN 826 HG3 0.00 0.01 -0.04 -0.04 2.39 2.32 2do7A16 GLN 826 HE21 0.13 0.02 -0.02 -0.04 6.97 7.06 2do7A16 GLN 826 HE22 0.08 0.01 -0.02 -0.04 7.69 7.72 2do7A16 ASP 827 H 0.09 0.36 -0.13 -0.55 8.40 8.17 2do7A16 ASP 827 HA 0.24 0.04 0.34 -0.75 4.63 4.49 2do7A16 ASP 827 HB2 0.09 0.08 0.14 -0.04 2.71 2.98 2do7A16 ASP 827 HB3 0.08 0.03 0.05 -0.04 2.70 2.82 2do7A16 ARG 828 H -0.02 0.35 -0.42 -0.55 8.46 7.82 2do7A16 ARG 828 HA 0.14 0.01 0.43 -0.75 4.34 4.18 2do7A16 ARG 828 HB2 -0.09 0.24 0.25 -0.04 1.90 2.26 2do7A16 ARG 828 HB3 -0.23 -0.00 0.29 -0.04 1.80 1.82 2do7A16 ARG 828 HG2 -0.06 -0.07 -0.13 -0.04 1.67 1.38 2do7A16 ARG 828 HG3 -0.01 0.01 0.04 -0.04 1.67 1.67 2do7A16 ARG 828 HD2 -0.20 0.04 0.02 -0.04 3.22 3.04 2do7A16 ARG 828 HD3 -0.15 -0.06 0.02 -0.04 3.22 2.98 2do7A16 GLN 829 H -0.37 0.63 0.12 -0.55 8.47 8.29 2do7A16 GLN 829 HA -0.22 -0.07 0.35 -0.75 4.36 3.66 2do7A16 GLN 829 HB2 -0.34 -0.04 0.05 -0.04 2.15 1.78 2do7A16 GLN 829 HB3 -0.66 -0.02 0.12 -0.04 2.02 1.41 2do7A16 GLN 829 HG2 -0.49 0.10 0.21 -0.04 2.40 2.17 2do7A16 GLN 829 HG3 -0.72 0.09 -0.04 -0.04 2.39 1.68 2do7A16 GLN 829 HE21 -0.24 -0.02 -0.09 -0.04 6.97 6.58 2do7A16 GLN 829 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 2do7A16 TYR 830 H -0.12 0.42 -0.74 -0.55 8.29 7.30 2do7A16 TYR 830 HA -0.05 -0.02 0.48 -0.75 4.56 4.22 2do7A16 TYR 830 HB2 -0.02 0.22 0.16 -0.04 3.06 3.38 2do7A16 TYR 830 HB3 -0.02 -0.05 -0.01 -0.04 2.98 2.85 2do7A16 TYR 830 HD2 -0.02 -0.04 -0.14 -0.04 7.15 6.91 2do7A16 TYR 830 HE2 0.00 -0.03 -0.07 -0.04 6.85 6.71 2do7A16 GLN 831 H 0.10 0.61 0.18 -0.55 8.47 8.81 2do7A16 GLN 831 HA 0.02 0.00 0.42 -0.75 4.36 4.04 2do7A16 GLN 831 HB2 0.14 0.06 0.25 -0.04 2.15 2.56 2do7A16 GLN 831 HB3 -0.05 -0.03 0.04 -0.04 2.02 1.93 2do7A16 GLN 831 HG2 0.04 -0.04 0.08 -0.04 2.40 2.44 2do7A16 GLN 831 HG3 0.13 0.24 0.06 -0.04 2.39 2.78 2do7A16 GLN 831 HE21 0.20 -0.02 -0.11 -0.04 6.97 7.00 2do7A16 GLN 831 HE22 0.34 -0.03 -0.01 -0.04 7.69 7.95 2do7A16 ILE 832 H 0.01 0.44 -0.21 -0.55 8.25 7.94 2do7A16 ILE 832 HA -0.06 0.09 0.43 -0.75 4.18 3.89 2do7A16 ILE 832 HB -0.05 0.04 0.08 -0.04 1.89 1.92 2do7A16 ILE 832 HG12 0.03 -0.09 -0.06 -0.04 1.49 1.33 2do7A16 ILE 832 HG13 0.03 0.06 -0.07 -0.04 1.21 1.19 2do7A16 ILE 832 HG23 -0.07 -0.02 -0.14 -0.04 0.93 0.66 2do7A16 ILE 832 HD13 0.11 0.03 -0.14 -0.04 0.88 0.84 2do7A16 ASP 833 H -0.05 0.52 0.03 -0.55 8.40 8.35 2do7A16 ASP 833 HA -0.08 -0.02 0.34 -0.75 4.63 4.11 2do7A16 ASP 833 HB2 -0.01 0.16 0.24 -0.04 2.71 3.05 2do7A16 ASP 833 HB3 -0.06 -0.02 -0.01 -0.04 2.70 2.58 2do7A16 ALA 834 H 0.00 0.68 -0.20 -0.55 8.40 8.33 2do7A16 ALA 834 HA -0.05 -0.03 0.38 -0.75 4.34 3.89 2do7A16 ALA 834 HB3 -0.01 0.01 0.08 -0.04 1.41 1.44 2do7A16 ALA 835 H -0.05 0.51 -0.17 -0.55 8.40 8.13 2do7A16 ALA 835 HA -0.06 -0.01 0.37 -0.75 4.34 3.88 2do7A16 ALA 835 HB3 -0.09 0.07 0.14 -0.04 1.41 1.49 2do7A16 ILE 836 H -0.09 0.64 -0.23 -0.55 8.25 8.02 2do7A16 ILE 836 HA -0.09 -0.02 0.38 -0.75 4.18 3.69 2do7A16 ILE 836 HB -0.11 0.13 0.12 -0.04 1.89 1.99 2do7A16 ILE 836 HG12 -0.15 -0.08 -0.07 -0.04 1.49 1.16 2do7A16 ILE 836 HG13 -0.12 0.18 -0.01 -0.04 1.21 1.22 2do7A16 ILE 836 HG23 -0.11 -0.02 -0.18 -0.04 0.93 0.57 2do7A16 ILE 836 HD13 -0.11 -0.04 -0.20 -0.04 0.88 0.49 2do7A16 VAL 837 H -0.10 0.71 0.02 -0.55 8.24 8.32 2do7A16 VAL 837 HA -0.05 -0.01 0.33 -0.75 4.13 3.65 2do7A16 VAL 837 HB -0.11 0.08 0.16 -0.04 2.12 2.21 2do7A16 VAL 837 HG13 -0.07 -0.02 -0.10 -0.04 0.97 0.74 2do7A16 VAL 837 HG23 -0.33 -0.02 0.00 -0.04 0.95 0.55 2do7A16 ARG 838 H -0.06 0.76 -0.12 -0.55 8.46 8.48 2do7A16 ARG 838 HA -0.04 -0.02 0.35 -0.75 4.34 3.89 2do7A16 ARG 838 HB2 -0.05 0.11 0.11 -0.04 1.90 2.03 2do7A16 ARG 838 HB3 -0.04 -0.06 -0.02 -0.04 1.80 1.64 2do7A16 ARG 838 HG2 -0.03 -0.07 0.01 -0.04 1.67 1.54 2do7A16 ARG 838 HG3 -0.04 0.20 0.04 -0.04 1.67 1.82 2do7A16 ARG 838 HD2 -0.04 -0.05 -0.06 -0.04 3.22 3.03 2do7A16 ARG 838 HD3 -0.04 0.01 -0.10 -0.04 3.22 3.05 2do7A16 ILE 839 H -0.05 0.57 -0.22 -0.55 8.25 8.01 2do7A16 ILE 839 HA -0.04 -0.02 0.41 -0.75 4.18 3.78 2do7A16 ILE 839 HB -0.05 0.06 0.20 -0.04 1.89 2.06 2do7A16 ILE 839 HG12 -0.05 -0.10 -0.03 -0.04 1.49 1.27 2do7A16 ILE 839 HG13 -0.06 0.07 0.10 -0.04 1.21 1.28 2do7A16 ILE 839 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.72 2do7A16 ILE 839 HD13 -0.09 -0.10 -0.20 -0.04 0.88 0.45 2do7A16 MET 840 H -0.02 0.75 0.02 -0.55 8.47 8.67 2do7A16 MET 840 HA 0.03 -0.00 0.28 -0.75 4.52 4.07 2do7A16 MET 840 HB2 0.07 0.04 0.01 -0.04 2.15 2.23 2do7A16 MET 840 HB3 0.12 -0.02 -0.10 -0.04 2.03 1.98 2do7A16 MET 840 HG2 -0.02 0.13 0.08 -0.04 2.63 2.78 2do7A16 MET 840 HG3 -0.02 -0.10 -0.16 -0.04 2.56 2.25 2do7A16 MET 840 HE3 -0.11 -0.03 -0.11 -0.04 2.10 1.82 2do7A16 LYS 841 H -0.03 0.63 -0.30 -0.55 8.42 8.17 2do7A16 LYS 841 HA -0.78 -0.04 0.27 -0.75 4.32 3.03 2do7A16 LYS 841 HB2 -0.02 0.14 0.09 -0.04 1.87 2.04 2do7A16 LYS 841 HB3 -0.12 0.05 0.09 -0.04 1.79 1.77 2do7A16 LYS 841 HG2 -0.35 0.00 -0.13 -0.04 1.46 0.94 2do7A16 LYS 841 HG3 -0.28 -0.05 -0.02 -0.04 1.46 1.07 2do7A16 LYS 841 HD2 -0.04 0.02 -0.04 -0.04 1.69 1.59 2do7A16 LYS 841 HD3 -0.01 -0.05 -0.03 -0.04 1.68 1.54 2do7A16 LYS 841 HE2 0.25 -0.03 -0.06 -0.04 2.99 3.11 2do7A16 LYS 841 HE3 0.09 0.03 -0.10 -0.04 2.99 2.97 2do7A16 MET 842 H -0.11 0.48 -0.18 -0.55 8.47 8.12 2do7A16 MET 842 HA -0.12 -0.04 0.40 -0.75 4.52 4.00 2do7A16 MET 842 HB2 -0.06 0.14 0.19 -0.04 2.15 2.38 2do7A16 MET 842 HB3 -0.06 -0.11 0.01 -0.04 2.03 1.84 2do7A16 MET 842 HG2 -0.07 0.22 0.11 -0.04 2.63 2.86 2do7A16 MET 842 HG3 -0.05 -0.08 0.03 -0.04 2.56 2.41 2do7A16 MET 842 HE3 -0.04 -0.02 -0.00 -0.04 2.10 2.00 2do7A16 ARG 843 H -0.06 0.62 -0.17 -0.55 8.46 8.29 2do7A16 ARG 843 HA -0.03 -0.00 0.72 -0.75 4.34 4.27 2do7A16 ARG 843 HB2 -0.00 0.02 0.02 -0.04 1.90 1.89 2do7A16 ARG 843 HB3 -0.00 -0.02 -0.04 -0.04 1.80 1.70 2do7A16 ARG 843 HG2 -0.03 0.04 -0.03 -0.04 1.67 1.61 2do7A16 ARG 843 HG3 -0.01 -0.08 -0.04 -0.04 1.67 1.50 2do7A16 ARG 843 HD2 -0.02 0.04 -0.05 -0.04 3.22 3.16 2do7A16 ARG 843 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.09 2do7A16 LYS 844 H -0.03 0.20 0.16 -0.55 8.42 8.20 2do7A16 LYS 844 HA 0.03 0.11 0.38 -0.75 4.32 4.08 2do7A16 LYS 844 HB2 0.02 -0.09 0.14 -0.04 1.87 1.90 2do7A16 LYS 844 HB3 0.05 -0.04 0.10 -0.04 1.79 1.87 2do7A16 LYS 844 HG2 -0.02 0.12 0.20 -0.04 1.46 1.71 2do7A16 LYS 844 HG3 0.01 -0.06 0.11 -0.04 1.46 1.47 2do7A16 LYS 844 HD2 0.06 -0.04 0.09 -0.04 1.69 1.76 2do7A16 LYS 844 HD3 0.00 0.12 0.09 -0.04 1.68 1.85 2do7A16 LYS 844 HE2 0.02 0.00 0.05 -0.04 2.99 3.03 2do7A16 LYS 844 HE3 -0.00 0.01 0.07 -0.04 2.99 3.03 2do7A16 THR 845 H 0.03 0.03 -0.39 -0.55 8.28 7.40 2do7A16 THR 845 HA 0.08 0.36 1.07 -0.75 4.39 5.14 2do7A16 THR 845 HB 0.02 -0.09 0.05 -0.04 4.32 4.27 2do7A16 THR 845 HG23 0.02 0.04 -0.12 -0.04 1.22 1.12 2do7A16 LEU 846 H 0.08 0.60 0.33 -0.55 8.37 8.84 2do7A16 LEU 846 HA 0.02 0.07 0.82 -0.75 4.35 4.51 2do7A16 LEU 846 HB2 0.04 0.15 -0.22 -0.04 1.64 1.57 2do7A16 LEU 846 HB3 0.08 0.01 -0.04 -0.04 1.64 1.65 2do7A16 LEU 846 HG 0.03 -0.22 0.03 -0.04 1.64 1.44 2do7A16 LEU 846 HD13 0.01 0.02 0.04 -0.04 0.93 0.96 2do7A16 LEU 846 HD23 0.01 0.02 -0.27 -0.04 0.89 0.60 2do7A16 SER 847 H 0.02 0.08 0.15 -0.55 8.46 8.16 2do7A16 SER 847 HA -0.11 0.34 0.85 -0.75 4.49 4.80 2do7A16 SER 847 HB2 -0.03 -0.02 0.10 -0.04 3.95 3.96 2do7A16 SER 847 HB3 -0.02 0.09 0.05 -0.04 3.93 4.01 2do7A16 HIS 848 H 0.06 0.25 0.20 -0.55 8.41 8.37 2do7A16 HIS 848 HA 0.18 0.14 0.49 -0.75 4.63 4.69 2do7A16 HIS 848 HB2 0.09 0.17 0.20 -0.04 3.26 3.68 2do7A16 HIS 848 HB3 0.03 -0.08 0.17 -0.04 3.20 3.28 2do7A16 HIS 848 HD2 0.07 -0.02 -0.35 -0.04 6.97 6.63 2do7A16 HIS 848 HE1 0.06 0.00 -0.02 -0.04 7.75 7.75 2do7A16 ASN 849 H 0.15 0.10 0.00 -0.55 8.53 8.24 2do7A16 ASN 849 HA 0.18 0.10 0.36 -0.75 4.76 4.64 2do7A16 ASN 849 HB2 0.06 -0.06 0.08 -0.04 2.88 2.92 2do7A16 ASN 849 HB3 0.07 0.09 0.02 -0.04 2.79 2.93 2do7A16 ASN 849 HD21 0.07 0.03 0.02 -0.04 7.03 7.12 2do7A16 ASN 849 HD22 0.03 0.04 0.02 -0.04 7.74 7.79 2do7A16 LEU 850 H 0.05 0.02 -0.22 -0.55 8.37 7.68 2do7A16 LEU 850 HA 0.03 0.09 0.38 -0.75 4.35 4.10 2do7A16 LEU 850 HB2 0.02 -0.15 0.10 -0.04 1.64 1.57 2do7A16 LEU 850 HB3 0.01 0.11 -0.02 -0.04 1.64 1.70 2do7A16 LEU 850 HG 0.01 0.06 0.04 -0.04 1.64 1.71 2do7A16 LEU 850 HD13 0.01 0.02 0.03 -0.04 0.93 0.95 2do7A16 LEU 850 HD23 0.02 -0.04 -0.00 -0.04 0.89 0.83 2do7A16 LEU 851 H 0.02 0.28 -0.46 -0.55 8.37 7.66 2do7A16 LEU 851 HA -0.03 0.05 0.37 -0.75 4.35 3.98 2do7A16 LEU 851 HB2 0.04 0.07 0.03 -0.04 1.64 1.75 2do7A16 LEU 851 HB3 -0.05 -0.00 0.32 -0.04 1.64 1.87 2do7A16 LEU 851 HG -0.19 -0.03 -0.24 -0.04 1.64 1.15 2do7A16 LEU 851 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.75 2do7A16 LEU 851 HD23 -0.09 -0.01 -0.05 -0.04 0.89 0.70 2do7A16 VAL 852 H -0.17 0.60 0.11 -0.55 8.24 8.23 2do7A16 VAL 852 HA -0.40 -0.02 0.33 -0.75 4.13 3.29 2do7A16 VAL 852 HB -0.09 -0.04 0.02 -0.04 2.12 1.96 2do7A16 VAL 852 HG13 -0.30 -0.02 0.04 -0.04 0.97 0.65 2do7A16 VAL 852 HG23 0.17 0.02 0.03 -0.04 0.95 1.13 2do7A16 SER 853 H 0.01 0.38 -0.54 -0.55 8.46 7.77 2do7A16 SER 853 HA 0.24 -0.02 0.36 -0.75 4.49 4.31 2do7A16 SER 853 HB2 0.08 0.11 0.11 -0.04 3.95 4.21 2do7A16 SER 853 HB3 0.03 0.11 0.16 -0.04 3.93 4.19 2do7A16 GLU 854 H -0.02 0.59 0.01 -0.55 8.60 8.63 2do7A16 GLU 854 HA -0.01 -0.01 0.38 -0.75 4.29 3.89 2do7A16 GLU 854 HB2 -0.05 0.15 0.22 -0.04 2.09 2.36 2do7A16 GLU 854 HB3 -0.04 -0.02 -0.01 -0.04 1.99 1.88 2do7A16 GLU 854 HG2 -0.01 0.08 0.11 -0.04 2.34 2.48 2do7A16 GLU 854 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.29 2do7A16 VAL 855 H -0.15 0.53 -0.20 -0.55 8.24 7.87 2do7A16 VAL 855 HA -0.13 0.01 0.30 -0.75 4.13 3.56 2do7A16 VAL 855 HB -0.48 0.11 0.13 -0.04 2.12 1.83 2do7A16 VAL 855 HG13 -0.21 -0.02 -0.14 -0.04 0.97 0.56 2do7A16 VAL 855 HG23 -0.18 -0.01 -0.15 -0.04 0.95 0.57 2do7A16 TYR 856 H -0.37 0.61 -0.06 -0.55 8.29 7.92 2do7A16 TYR 856 HA -0.05 -0.00 0.36 -0.75 4.56 4.12 2do7A16 TYR 856 HB2 -0.01 0.14 0.15 -0.04 3.06 3.29 2do7A16 TYR 856 HB3 -0.01 -0.04 -0.01 -0.04 2.98 2.89 2do7A16 TYR 856 HD2 0.00 0.02 -0.04 -0.04 7.15 7.09 2do7A16 TYR 856 HE2 0.03 -0.12 -0.01 -0.04 6.85 6.71 2do7A16 ASN 857 H 0.07 0.44 -0.25 -0.55 8.53 8.24 2do7A16 ASN 857 HA 0.02 -0.03 0.33 -0.75 4.76 4.33 2do7A16 ASN 857 HB2 0.03 -0.03 0.10 -0.04 2.88 2.93 2do7A16 ASN 857 HB3 -0.01 0.15 0.11 -0.04 2.79 3.00 2do7A16 ASN 857 HD21 0.02 -0.02 0.00 -0.04 7.03 6.99 2do7A16 ASN 857 HD22 0.00 -0.06 -0.00 -0.04 7.74 7.65 2do7A16 GLN 858 H -0.04 0.44 -0.30 -0.55 8.47 8.02 2do7A16 GLN 858 HA -0.05 -0.00 0.55 -0.75 4.36 4.10 2do7A16 GLN 858 HB2 -0.08 0.14 0.20 -0.04 2.15 2.37 2do7A16 GLN 858 HB3 -0.07 -0.12 0.04 -0.04 2.02 1.83 2do7A16 GLN 858 HG2 -0.04 0.06 -0.02 -0.04 2.40 2.36 2do7A16 GLN 858 HG3 -0.06 -0.05 -0.01 -0.04 2.39 2.22 2do7A16 GLN 858 HE21 -0.04 0.00 -0.04 -0.04 6.97 6.85 2do7A16 GLN 858 HE22 -0.03 -0.04 -0.02 -0.04 7.69 7.55 2do7A16 LEU 859 H -0.09 0.54 -0.01 -0.55 8.37 8.27 2do7A16 LEU 859 HA -0.29 -0.04 0.73 -0.75 4.35 3.99 2do7A16 LEU 859 HB2 -0.15 0.10 0.11 -0.04 1.64 1.66 2do7A16 LEU 859 HB3 -0.69 -0.13 0.06 -0.04 1.64 0.84 2do7A16 LEU 859 HG -0.13 0.21 -0.06 -0.04 1.64 1.61 2do7A16 LEU 859 HD13 -0.07 -0.04 -0.20 -0.04 0.93 0.58 2do7A16 LEU 859 HD23 -0.18 0.01 -0.18 -0.04 0.89 0.49 2do7A16 LYS 860 H -0.31 0.09 0.19 -0.55 8.42 7.83 2do7A16 LYS 860 HA -0.06 0.14 0.37 -0.75 4.32 4.02 2do7A16 LYS 860 HB2 -0.07 0.03 0.14 -0.04 1.87 1.93 2do7A16 LYS 860 HB3 -0.05 -0.07 0.07 -0.04 1.79 1.69 2do7A16 LYS 860 HG2 0.04 -0.03 -0.03 -0.04 1.46 1.40 2do7A16 LYS 860 HG3 -0.00 0.04 0.09 -0.04 1.46 1.55 2do7A16 LYS 860 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 2do7A16 LYS 860 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 2do7A16 LYS 860 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.96 2do7A16 LYS 860 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 2do7A16 PHE 861 H -0.69 -0.01 -0.28 -0.55 8.34 6.81 2do7A16 PHE 861 HA 0.02 0.21 0.92 -0.75 4.62 5.01 2do7A16 PHE 861 HB2 0.02 0.04 0.06 -0.04 3.15 3.22 2do7A16 PHE 861 HB3 0.01 -0.05 -0.04 -0.04 3.06 2.95 2do7A16 PHE 861 HD2 0.02 0.18 -0.25 -0.04 7.28 7.19 2do7A16 PHE 861 HE2 0.00 -0.04 -0.03 -0.04 7.38 7.27 2do7A16 PHE 861 HZ -0.01 -0.03 0.02 -0.04 7.32 7.25 2do7A16 PRO 862 HA 0.16 0.13 0.40 -0.51 4.44 4.62 2do7A16 PRO 862 HB2 0.02 -0.01 -0.03 -0.04 2.28 2.23 2do7A16 PRO 862 HB3 -0.05 0.06 0.08 -0.04 2.02 2.08 2do7A16 PRO 862 HG2 0.07 -0.03 -0.02 -0.04 2.03 2.01 2do7A16 PRO 862 HG3 0.03 0.04 0.04 -0.04 2.03 2.10 2do7A16 PRO 862 HD2 0.19 0.04 0.20 -0.04 3.68 4.07 2do7A16 PRO 862 HD3 0.10 0.22 0.18 -0.04 3.65 4.10 2do7A16 VAL 863 H 0.29 0.20 0.15 -0.55 8.24 8.33 2do7A16 VAL 863 HA 0.17 0.14 0.91 -0.75 4.13 4.59 2do7A16 VAL 863 HB 0.30 0.01 0.06 -0.04 2.12 2.44 2do7A16 VAL 863 HG13 0.08 0.03 -0.03 -0.04 0.97 1.01 2do7A16 VAL 863 HG23 0.20 0.03 -0.20 -0.04 0.95 0.94 2do7A16 LYS 864 H 0.07 0.11 0.11 -0.55 8.42 8.16 2do7A16 LYS 864 HA 0.06 0.18 0.44 -0.75 4.32 4.24 2do7A16 LYS 864 HB2 0.03 -0.03 0.13 -0.04 1.87 1.96 2do7A16 LYS 864 HB3 0.04 -0.13 0.06 -0.04 1.79 1.72 2do7A16 LYS 864 HG2 0.03 0.07 0.05 -0.04 1.46 1.57 2do7A16 LYS 864 HG3 0.02 0.05 0.02 -0.04 1.46 1.51 2do7A16 LYS 864 HD2 0.02 -0.06 0.04 -0.04 1.69 1.65 2do7A16 LYS 864 HD3 0.01 0.06 0.01 -0.04 1.68 1.72 2do7A16 LYS 864 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 2do7A16 LYS 864 HE3 0.02 -0.08 0.01 -0.04 2.99 2.90 2do7A16 PRO 865 HA 0.10 0.15 0.43 -0.51 4.44 4.60 2do7A16 PRO 865 HB2 0.05 0.07 -0.02 -0.04 2.28 2.34 2do7A16 PRO 865 HB3 0.06 0.09 0.10 -0.04 2.02 2.23 2do7A16 PRO 865 HG2 0.03 -0.07 0.14 -0.04 2.03 2.09 2do7A16 PRO 865 HG3 0.03 0.12 0.08 -0.04 2.03 2.22 2do7A16 PRO 865 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 2do7A16 PRO 865 HD3 0.04 0.24 0.20 -0.04 3.65 4.09 2do7A16 ALA 866 H 0.04 0.15 -0.01 -0.55 8.40 8.03 2do7A16 ALA 866 HA 0.03 0.12 0.34 -0.75 4.34 4.08 2do7A16 ALA 866 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 2do7A16 ASP 867 H 0.03 0.04 -0.25 -0.55 8.40 7.67 2do7A16 ASP 867 HA 0.01 0.09 0.35 -0.75 4.63 4.34 2do7A16 ASP 867 HB2 0.02 -0.04 0.06 -0.04 2.71 2.71 2do7A16 ASP 867 HB3 -0.02 0.06 -0.03 -0.04 2.70 2.67 2do7A16 LEU 868 H 0.04 0.34 -0.19 -0.55 8.37 8.02 2do7A16 LEU 868 HA -0.01 -0.01 0.29 -0.75 4.35 3.86 2do7A16 LEU 868 HB2 0.08 0.15 0.05 -0.04 1.64 1.87 2do7A16 LEU 868 HB3 0.08 0.01 0.14 -0.04 1.64 1.83 2do7A16 LEU 868 HG -0.03 -0.03 -0.20 -0.04 1.64 1.34 2do7A16 LEU 868 HD13 -0.14 -0.01 -0.01 -0.04 0.93 0.73 2do7A16 LEU 868 HD23 0.15 0.00 -0.04 -0.04 0.89 0.96 2do7A16 LYS 869 H 0.06 0.56 -0.24 -0.55 8.42 8.25 2do7A16 LYS 869 HA 0.09 -0.02 0.40 -0.75 4.32 4.03 2do7A16 LYS 869 HB2 0.06 0.21 0.16 -0.04 1.87 2.25 2do7A16 LYS 869 HB3 0.06 -0.02 -0.02 -0.04 1.79 1.76 2do7A16 LYS 869 HG2 0.07 -0.01 0.01 -0.04 1.46 1.48 2do7A16 LYS 869 HG3 0.17 -0.05 0.05 -0.04 1.46 1.60 2do7A16 LYS 869 HD2 0.12 0.05 0.12 -0.04 1.69 1.94 2do7A16 LYS 869 HD3 0.07 -0.06 -0.05 -0.04 1.68 1.60 2do7A16 LYS 869 HE2 0.24 -0.02 -0.01 -0.04 2.99 3.16 2do7A16 LYS 869 HE3 0.14 -0.04 0.01 -0.04 2.99 3.06 2do7A16 LYS 870 H 0.02 0.49 -0.07 -0.55 8.42 8.30 2do7A16 LYS 870 HA 0.01 -0.03 0.40 -0.75 4.32 3.94 2do7A16 LYS 870 HB2 0.01 0.09 0.24 -0.04 1.87 2.17 2do7A16 LYS 870 HB3 0.00 -0.06 0.01 -0.04 1.79 1.70 2do7A16 LYS 870 HG2 0.02 -0.04 0.04 -0.04 1.46 1.44 2do7A16 LYS 870 HG3 0.02 0.19 0.09 -0.04 1.46 1.72 2do7A16 LYS 870 HD2 0.03 -0.04 -0.07 -0.04 1.69 1.56 2do7A16 LYS 870 HD3 0.03 -0.07 -0.07 -0.04 1.68 1.53 2do7A16 LYS 870 HE2 0.02 0.01 -0.02 -0.04 2.99 2.97 2do7A16 LYS 870 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 2do7A16 ARG 871 H -0.02 0.71 -0.19 -0.55 8.46 8.41 2do7A16 ARG 871 HA -0.05 -0.01 0.39 -0.75 4.34 3.92 2do7A16 ARG 871 HB2 -0.06 0.18 0.11 -0.04 1.90 2.09 2do7A16 ARG 871 HB3 -0.08 -0.04 -0.07 -0.04 1.80 1.58 2do7A16 ARG 871 HG2 -0.05 0.01 -0.08 -0.04 1.67 1.51 2do7A16 ARG 871 HG3 -0.05 -0.08 -0.14 -0.04 1.67 1.36 2do7A16 ARG 871 HD2 -0.10 -0.05 0.04 -0.04 3.22 3.07 2do7A16 ARG 871 HD3 -0.08 -0.01 0.04 -0.04 3.22 3.12 2do7A16 ILE 872 H -0.06 0.61 -0.02 -0.55 8.25 8.23 2do7A16 ILE 872 HA -0.16 0.01 0.35 -0.75 4.18 3.63 2do7A16 ILE 872 HB -0.05 0.05 0.18 -0.04 1.89 2.02 2do7A16 ILE 872 HG12 -0.17 -0.04 -0.01 -0.04 1.49 1.23 2do7A16 ILE 872 HG13 -0.10 0.26 0.08 -0.04 1.21 1.41 2do7A16 ILE 872 HG23 -0.34 -0.01 -0.13 -0.04 0.93 0.41 2do7A16 ILE 872 HD13 -0.20 -0.03 -0.05 -0.04 0.88 0.56 2do7A16 GLU 873 H -0.04 0.66 0.02 -0.55 8.60 8.69 2do7A16 GLU 873 HA -0.05 0.01 0.35 -0.75 4.29 3.83 2do7A16 GLU 873 HB2 0.00 0.05 0.12 -0.04 2.09 2.22 2do7A16 GLU 873 HB3 0.01 -0.03 -0.00 -0.04 1.99 1.92 2do7A16 GLU 873 HG2 0.04 -0.04 0.04 -0.04 2.34 2.34 2do7A16 GLU 873 HG3 0.03 0.17 0.05 -0.04 2.34 2.55 2do7A16 SER 874 H -0.03 0.61 -0.19 -0.55 8.46 8.31 2do7A16 SER 874 HA 0.00 -0.03 0.35 -0.75 4.49 4.06 2do7A16 SER 874 HB2 -0.03 0.14 0.25 -0.04 3.95 4.27 2do7A16 SER 874 HB3 -0.01 -0.07 -0.00 -0.04 3.93 3.81 2do7A16 LEU 875 H -0.05 0.65 -0.06 -0.55 8.37 8.36 2do7A16 LEU 875 HA 0.04 0.01 0.37 -0.75 4.35 4.01 2do7A16 LEU 875 HB2 -0.10 0.18 0.17 -0.04 1.64 1.85 2do7A16 LEU 875 HB3 -0.07 -0.06 -0.06 -0.04 1.64 1.41 2do7A16 LEU 875 HG -0.10 0.04 0.10 -0.04 1.64 1.63 2do7A16 LEU 875 HD13 -0.13 -0.02 -0.03 -0.04 0.93 0.71 2do7A16 LEU 875 HD23 -0.31 -0.01 0.00 -0.04 0.89 0.53 2do7A16 ILE 876 H -0.07 0.61 -0.18 -0.55 8.25 8.05 2do7A16 ILE 876 HA -0.00 -0.14 0.45 -0.75 4.18 3.73 2do7A16 ILE 876 HB -0.05 0.19 0.15 -0.04 1.89 2.14 2do7A16 ILE 876 HG12 -0.25 -0.11 -0.14 -0.04 1.49 0.95 2do7A16 ILE 876 HG13 -0.27 0.25 0.01 -0.04 1.21 1.16 2do7A16 ILE 876 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.71 2do7A16 ILE 876 HD13 -0.52 -0.04 -0.18 -0.04 0.88 0.10 2do7A16 ASP 877 H 0.01 0.55 -0.22 -0.55 8.40 8.19 2do7A16 ASP 877 HA 0.01 0.06 0.67 -0.75 4.63 4.62 2do7A16 ASP 877 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 2do7A16 ASP 877 HB3 0.02 0.05 0.06 -0.04 2.70 2.79 2do7A16 ARG 878 H 0.08 0.38 -0.32 -0.55 8.46 8.04 2do7A16 ARG 878 HA 0.05 0.06 0.57 -0.75 4.34 4.27 2do7A16 ARG 878 HB2 0.27 0.05 0.19 -0.04 1.90 2.37 2do7A16 ARG 878 HB3 0.39 -0.06 0.18 -0.04 1.80 2.26 2do7A16 ARG 878 HG2 0.09 -0.04 -0.01 -0.04 1.67 1.67 2do7A16 ARG 878 HG3 0.07 0.15 -0.12 -0.04 1.67 1.73 2do7A16 ARG 878 HD2 0.05 -0.03 -0.11 -0.04 3.22 3.08 2do7A16 ARG 878 HD3 0.13 -0.02 -0.02 -0.04 3.22 3.26 2do7A16 ASP 879 H -0.01 0.20 -0.96 -0.55 8.40 7.08 2do7A16 ASP 879 HA -0.10 0.04 0.24 -0.75 4.63 4.06 2do7A16 ASP 879 HB2 -0.21 0.12 -0.27 -0.04 2.71 2.31 2do7A16 ASP 879 HB3 -0.22 -0.05 0.20 -0.04 2.70 2.58 2do7A16 TYR 880 H 0.04 0.18 -0.04 -0.55 8.29 7.91 2do7A16 TYR 880 HA -0.10 0.08 0.95 -0.75 4.56 4.73 2do7A16 TYR 880 HB2 -0.03 0.21 -0.09 -0.04 3.06 3.10 2do7A16 TYR 880 HB3 -0.01 -0.06 -0.08 -0.04 2.98 2.79 2do7A16 TYR 880 HD2 -0.00 -0.04 -0.03 -0.04 7.15 7.03 2do7A16 TYR 880 HE2 0.01 -0.06 0.00 -0.04 6.85 6.76 2do7A16 MET 881 H 0.06 0.19 0.21 -0.55 8.47 8.38 2do7A16 MET 881 HA 0.05 0.39 0.96 -0.75 4.52 5.17 2do7A16 MET 881 HB2 -0.04 -0.07 -0.06 -0.04 2.15 1.94 2do7A16 MET 881 HB3 0.07 -0.02 0.01 -0.04 2.03 2.05 2do7A16 MET 881 HG2 0.07 -0.12 -0.52 -0.04 2.63 2.02 2do7A16 MET 881 HG3 -0.00 -0.03 -0.18 -0.04 2.56 2.30 2do7A16 MET 881 HE3 0.18 -0.01 -0.39 -0.04 2.10 1.84 2do7A16 GLU 882 H 0.10 0.41 0.32 -0.55 8.60 8.88 2do7A16 GLU 882 HA 0.06 0.21 0.96 -0.75 4.29 4.76 2do7A16 GLU 882 HB2 0.04 0.02 -0.01 -0.04 2.09 2.09 2do7A16 GLU 882 HB3 0.02 0.05 -0.15 -0.04 1.99 1.86 2do7A16 GLU 882 HG2 0.04 0.12 -0.09 -0.04 2.34 2.37 2do7A16 GLU 882 HG3 0.06 -0.13 -0.10 -0.04 2.34 2.14 2do7A16 ARG 883 H 0.09 0.16 0.11 -0.55 8.46 8.26 2do7A16 ARG 883 HA 0.18 0.21 0.60 -0.75 4.34 4.57 2do7A16 ARG 883 HB2 0.08 -0.04 0.13 -0.04 1.90 2.02 2do7A16 ARG 883 HB3 0.07 0.02 -0.08 -0.04 1.80 1.77 2do7A16 ARG 883 HG2 0.25 0.16 0.05 -0.04 1.67 2.08 2do7A16 ARG 883 HG3 0.21 -0.05 -0.03 -0.04 1.67 1.77 2do7A16 ARG 883 HD2 0.07 -0.01 0.02 -0.04 3.22 3.26 2do7A16 ARG 883 HD3 0.10 -0.02 0.02 -0.04 3.22 3.27 2do7A16 ASP 884 H 0.01 0.81 0.39 -0.55 8.40 9.06 2do7A16 ASP 884 HA 0.02 -0.05 0.32 -0.75 4.63 4.17 2do7A16 ASP 884 HB2 -0.02 0.06 0.02 -0.04 2.71 2.73 2do7A16 ASP 884 HB3 -0.04 0.07 0.27 -0.04 2.70 2.96 2do7A16 LYS 885 H 0.01 0.12 0.18 -0.55 8.42 8.18 2do7A16 LYS 885 HA 0.01 0.10 0.30 -0.75 4.32 3.97 2do7A16 LYS 885 HB2 0.01 -0.07 0.11 -0.04 1.87 1.88 2do7A16 LYS 885 HB3 0.00 0.02 -0.03 -0.04 1.79 1.75 2do7A16 LYS 885 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 2do7A16 LYS 885 HG3 0.01 0.04 0.07 -0.04 1.46 1.54 2do7A16 LYS 885 HD2 0.01 -0.00 0.10 -0.04 1.69 1.76 2do7A16 LYS 885 HD3 0.01 -0.02 0.04 -0.04 1.68 1.67 2do7A16 LYS 885 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2do7A16 LYS 885 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 2do7A16 GLU 886 H -0.00 -0.05 -0.54 -0.55 8.60 7.46 2do7A16 GLU 886 HA -0.00 0.05 0.40 -0.75 4.29 3.98 2do7A16 GLU 886 HB2 -0.01 -0.06 0.05 -0.04 2.09 2.02 2do7A16 GLU 886 HB3 -0.01 0.01 -0.06 -0.04 1.99 1.89 2do7A16 GLU 886 HG2 -0.00 0.03 0.02 -0.04 2.34 2.35 2do7A16 GLU 886 HG3 -0.00 -0.03 -0.00 -0.04 2.34 2.26 2do7A16 ASN 887 H -0.02 0.26 -0.07 -0.55 8.53 8.15 2do7A16 ASN 887 HA -0.02 0.20 0.56 -0.75 4.76 4.75 2do7A16 ASN 887 HB2 -0.04 -0.08 -0.08 -0.04 2.88 2.64 2do7A16 ASN 887 HB3 -0.05 -0.23 0.04 -0.04 2.79 2.51 2do7A16 ASN 887 HD21 -0.02 -0.10 -0.10 -0.04 7.03 6.76 2do7A16 ASN 887 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.70 2do7A16 PRO 888 HA 0.01 0.10 0.35 -0.51 4.44 4.39 2do7A16 PRO 888 HB2 0.06 0.01 0.04 -0.04 2.28 2.34 2do7A16 PRO 888 HB3 0.04 0.06 0.07 -0.04 2.02 2.15 2do7A16 PRO 888 HG2 -0.00 -0.01 -0.01 -0.04 2.03 1.98 2do7A16 PRO 888 HG3 0.01 0.07 0.05 -0.04 2.03 2.11 2do7A16 PRO 888 HD2 -0.02 0.07 0.22 -0.04 3.68 3.91 2do7A16 PRO 888 HD3 -0.00 0.23 0.11 -0.04 3.65 3.95 2do7A16 ASN 889 H -0.09 0.01 -0.65 -0.55 8.53 7.25 2do7A16 ASN 889 HA -0.15 0.11 0.54 -0.75 4.76 4.50 2do7A16 ASN 889 HB2 -0.09 0.02 0.04 -0.04 2.88 2.82 2do7A16 ASN 889 HB3 -0.08 -0.15 0.06 -0.04 2.79 2.58 2do7A16 ASN 889 HD21 -0.04 0.06 -0.00 -0.04 7.03 7.00 2do7A16 ASN 889 HD22 -0.05 -0.09 0.04 -0.04 7.74 7.61 2do7A16 GLN 890 H -0.20 0.19 -0.07 -0.55 8.47 7.84 2do7A16 GLN 890 HA -0.29 0.08 0.73 -0.75 4.36 4.13 2do7A16 GLN 890 HB2 -0.09 -0.07 0.00 -0.04 2.15 1.95 2do7A16 GLN 890 HB3 -0.09 0.02 0.15 -0.04 2.02 2.05 2do7A16 GLN 890 HG2 -0.03 -0.02 -0.27 -0.04 2.40 2.03 2do7A16 GLN 890 HG3 -0.04 0.09 -0.14 -0.04 2.39 2.26 2do7A16 GLN 890 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.88 2do7A16 GLN 890 HE22 -0.01 -0.05 -0.05 -0.04 7.69 7.53 2do7A16 TYR 891 H -0.11 0.65 0.36 -0.55 8.29 8.64 2do7A16 TYR 891 HA 0.03 0.34 1.09 -0.75 4.56 5.27 2do7A16 TYR 891 HB2 0.03 0.02 0.07 -0.04 3.06 3.14 2do7A16 TYR 891 HB3 0.04 -0.04 0.00 -0.04 2.98 2.94 2do7A16 TYR 891 HD2 0.02 0.02 -0.20 -0.04 7.15 6.95 2do7A16 TYR 891 HE2 0.04 -0.06 -0.08 -0.04 6.85 6.71 2do7A16 ASN 892 H 0.16 0.45 0.39 -0.55 8.53 8.98 2do7A16 ASN 892 HA 0.11 0.32 1.18 -0.75 4.76 5.62 2do7A16 ASN 892 HB2 0.07 -0.06 0.06 -0.04 2.88 2.91 2do7A16 ASN 892 HB3 0.07 0.12 0.03 -0.04 2.79 2.97 2do7A16 ASN 892 HD21 0.05 0.07 -0.13 -0.04 7.03 6.97 2do7A16 ASN 892 HD22 0.02 -0.07 -0.13 -0.04 7.74 7.52 2do7A16 TYR 893 H 0.19 0.57 0.38 -0.55 8.29 8.88 2do7A16 TYR 893 HA 0.05 0.06 0.64 -0.75 4.56 4.56 2do7A16 TYR 893 HB2 0.03 0.24 0.10 -0.04 3.06 3.39 2do7A16 TYR 893 HB3 0.03 -0.10 0.21 -0.04 2.98 3.08 2do7A16 TYR 893 HD2 0.04 -0.04 -0.10 -0.04 7.15 7.01 2do7A16 TYR 893 HE2 0.05 -0.08 -0.06 -0.04 6.85 6.72 2do7A16 ILE 894 H -0.30 0.39 0.26 -0.55 8.25 8.05 2do7A16 ILE 894 HA -0.18 0.16 0.87 -0.75 4.18 4.28 2do7A16 ILE 894 HB -0.12 -0.03 -0.18 -0.04 1.89 1.52 2do7A16 ILE 894 HG12 -0.07 0.13 -0.81 -0.04 1.49 0.70 2do7A16 ILE 894 HG13 -0.17 0.06 -0.53 -0.04 1.21 0.53 2do7A16 ILE 894 HG23 -0.03 -0.00 -0.34 -0.04 0.93 0.51 2do7A16 ILE 894 HD13 -0.05 -0.05 -0.38 -0.04 0.88 0.36 2do7A16 ALA 895 H -0.44 0.17 0.16 -0.55 8.40 7.74 2do7A16 ALA 895 HA -0.31 0.14 0.39 -0.75 4.34 3.81 2do7A16 ALA 895 HB3 -0.12 0.03 0.13 -0.04 1.41 1.40 2do7A16 SER 896 H -0.14 0.15 0.11 -0.55 8.46 8.04 2do7A16 SER 896 HA -0.02 0.19 0.90 -0.75 4.49 4.80 2do7A16 SER 896 HB2 -0.07 -0.03 0.18 -0.04 3.95 3.99 2do7A16 SER 896 HB3 -0.02 -0.02 0.12 -0.04 3.93 3.96 2do7A16 GLY 897 H 0.16 0.23 -0.18 -0.55 8.43 8.09 2do7A16 GLY 897 HA2 0.06 0.18 0.86 -0.51 4.01 4.60 2do7A16 GLY 897 HA3 0.12 0.05 0.30 -0.51 4.01 3.97 2do7A16 PRO 898 HA 0.03 0.07 0.40 -0.51 4.44 4.43 2do7A16 PRO 898 HB2 0.02 0.05 0.09 -0.04 2.28 2.39 2do7A16 PRO 898 HB3 0.02 0.01 0.08 -0.04 2.02 2.08 2do7A16 PRO 898 HG2 0.03 0.06 0.08 -0.04 2.03 2.15 2do7A16 PRO 898 HG3 0.01 0.05 0.05 -0.04 2.03 2.10 2do7A16 PRO 898 HD2 0.15 0.08 0.11 -0.04 3.68 3.98 2do7A16 PRO 898 HD3 0.07 0.11 0.12 -0.04 3.65 3.91 2do7A16 SER 899 H 0.03 0.34 0.25 -0.55 8.46 8.54 2do7A16 SER 899 HA 0.04 -0.03 0.32 -0.75 4.49 4.06 2do7A16 SER 899 HB2 0.02 -0.07 -0.02 -0.04 3.95 3.84 2do7A16 SER 899 HB3 0.02 0.09 0.09 -0.04 3.93 4.09 2do7A16 SER 900 H 0.03 0.09 0.22 -0.55 8.46 8.26 2do7A16 SER 900 HA 0.01 0.14 0.59 -0.75 4.49 4.48 2do7A16 SER 900 HB2 0.02 -0.06 0.17 -0.04 3.95 4.05 2do7A16 SER 900 HB3 0.01 0.01 -0.00 -0.04 3.93 3.91 2do7A16 GLY 901 H 0.02 0.00 -0.01 -0.55 8.43 7.89 2do7A16 GLY 901 HA2 0.01 0.06 0.07 -0.51 4.01 3.64 2do7A16 GLY 901 HA3 0.01 0.24 0.61 -0.51 4.01 4.36