============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 23 1.000 -0.066 -0.919 -2.466 -99.200 -91.000 PHE 24 1.000 -5.397 -5.074 -1.517 -99.200 -91.000 HIS 30 0.900 -2.416 6.321 3.809 -99.200 -91.000 HIS 31 0.900 -12.180 8.279 5.777 -99.200 -91.000 TRP 38 1.040 -1.178 6.301 -7.990 -99.200 -91.000 TRP6 38 1.020 -0.957 4.825 -6.162 -99.200 -91.000 TYR 51 0.840 4.565 4.115 -2.556 -99.200 -91.000 PHE 64 1.000 -5.482 4.263 -4.637 -99.200 -91.000 TYR 67 0.840 -9.436 -1.532 0.154 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2doeA9 GLY 777 HA2 -0.00 -0.06 0.18 -0.51 4.01 3.63 2doeA9 GLY 777 HA3 0.00 -0.01 0.13 -0.51 4.01 3.61 2doeA9 SER 778 H 0.00 0.17 0.12 -0.55 8.46 8.21 2doeA9 SER 778 HA 0.00 0.18 0.91 -0.75 4.49 4.83 2doeA9 SER 778 HB2 0.00 0.00 0.01 -0.04 3.95 3.92 2doeA9 SER 778 HB3 0.00 -0.05 -0.08 -0.04 3.93 3.76 2doeA9 SER 779 H 0.00 0.05 0.15 -0.55 8.46 8.12 2doeA9 SER 779 HA 0.00 0.23 0.95 -0.75 4.49 4.92 2doeA9 SER 779 HB2 0.00 0.00 -0.01 -0.04 3.95 3.90 2doeA9 SER 779 HB3 0.00 0.06 0.10 -0.04 3.93 4.05 2doeA9 GLY 780 H 0.00 -0.01 0.15 -0.55 8.43 8.02 2doeA9 GLY 780 HA2 0.00 -0.01 0.32 -0.51 4.01 3.81 2doeA9 GLY 780 HA3 0.00 0.28 0.88 -0.51 4.01 4.66 2doeA9 SER 781 H 0.00 0.15 0.13 -0.55 8.46 8.20 2doeA9 SER 781 HA 0.00 0.19 0.90 -0.75 4.49 4.83 2doeA9 SER 781 HB2 0.00 -0.00 0.04 -0.04 3.95 3.95 2doeA9 SER 781 HB3 0.00 0.06 0.02 -0.04 3.93 3.98 2doeA9 SER 782 H 0.00 0.14 0.13 -0.55 8.46 8.18 2doeA9 SER 782 HA 0.00 0.01 0.40 -0.75 4.49 4.15 2doeA9 SER 782 HB2 0.00 0.01 0.19 -0.04 3.95 4.11 2doeA9 SER 782 HB3 0.00 -0.00 0.05 -0.04 3.93 3.94 2doeA9 GLY 783 H 0.00 0.14 0.17 -0.55 8.43 8.19 2doeA9 GLY 783 HA2 0.00 0.14 0.56 -0.51 4.01 4.20 2doeA9 GLY 783 HA3 0.00 0.06 0.34 -0.51 4.01 3.90 2doeA9 GLU 784 H 0.00 0.15 0.03 -0.55 8.60 8.24 2doeA9 GLU 784 HA 0.00 0.10 0.85 -0.75 4.29 4.48 2doeA9 GLU 784 HB2 0.00 -0.00 0.21 -0.04 2.09 2.26 2doeA9 GLU 784 HB3 0.00 0.07 0.10 -0.04 1.99 2.12 2doeA9 GLU 784 HG2 0.01 0.03 0.04 -0.04 2.34 2.37 2doeA9 GLU 784 HG3 0.00 -0.12 -0.01 -0.04 2.34 2.17 2doeA9 LYS 785 H 0.00 0.17 0.18 -0.55 8.42 8.22 2doeA9 LYS 785 HA 0.00 0.16 0.48 -0.75 4.32 4.21 2doeA9 LYS 785 HB2 -0.00 -0.05 0.12 -0.04 1.87 1.91 2doeA9 LYS 785 HB3 -0.00 0.10 0.07 -0.04 1.79 1.93 2doeA9 LYS 785 HG2 -0.00 0.03 0.12 -0.04 1.46 1.56 2doeA9 LYS 785 HG3 -0.00 -0.25 -0.14 -0.04 1.46 1.03 2doeA9 LYS 785 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 2doeA9 LYS 785 HD3 -0.00 0.09 0.02 -0.04 1.68 1.74 2doeA9 LYS 785 HE2 -0.00 -0.16 -0.02 -0.04 2.99 2.77 2doeA9 LYS 785 HE3 -0.00 0.05 -0.02 -0.04 2.99 2.98 2doeA9 GLU 786 H -0.00 0.17 0.09 -0.55 8.60 8.31 2doeA9 GLU 786 HA -0.00 0.23 0.82 -0.75 4.29 4.58 2doeA9 GLU 786 HB2 -0.00 0.03 0.19 -0.04 2.09 2.26 2doeA9 GLU 786 HB3 -0.00 0.05 0.08 -0.04 1.99 2.07 2doeA9 GLU 786 HG2 -0.00 -0.07 0.08 -0.04 2.34 2.32 2doeA9 GLU 786 HG3 -0.00 0.01 0.14 -0.04 2.34 2.45 2doeA9 ASP 787 H -0.00 0.18 -0.40 -0.55 8.40 7.63 2doeA9 ASP 787 HA -0.01 0.30 0.93 -0.75 4.63 5.10 2doeA9 ASP 787 HB2 -0.00 0.02 -0.07 -0.04 2.71 2.61 2doeA9 ASP 787 HB3 -0.00 -0.07 -0.05 -0.04 2.70 2.54 2doeA9 SER 788 H -0.01 0.24 0.09 -0.55 8.46 8.24 2doeA9 SER 788 HA -0.01 0.09 0.55 -0.75 4.49 4.37 2doeA9 SER 788 HB2 -0.02 0.03 0.17 -0.04 3.95 4.09 2doeA9 SER 788 HB3 -0.01 0.06 0.14 -0.04 3.93 4.07 2doeA9 LYS 789 H -0.01 0.42 -0.39 -0.55 8.42 7.89 2doeA9 LYS 789 HA -0.01 0.26 0.93 -0.75 4.32 4.75 2doeA9 LYS 789 HB2 -0.01 -0.03 -0.17 -0.04 1.87 1.63 2doeA9 LYS 789 HB3 -0.00 0.01 -0.01 -0.04 1.79 1.75 2doeA9 LYS 789 HG2 -0.00 0.03 -0.03 -0.04 1.46 1.42 2doeA9 LYS 789 HG3 -0.00 0.00 0.01 -0.04 1.46 1.43 2doeA9 LYS 789 HD2 -0.01 0.07 0.06 -0.04 1.69 1.77 2doeA9 LYS 789 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 2doeA9 LYS 789 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.97 2doeA9 LYS 789 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 2doeA9 THR 790 H -0.00 0.16 0.20 -0.55 8.28 8.09 2doeA9 THR 790 HA 0.00 0.17 0.55 -0.75 4.39 4.36 2doeA9 THR 790 HB 0.00 0.01 0.17 -0.04 4.32 4.46 2doeA9 THR 790 HG23 0.00 0.05 0.10 -0.04 1.22 1.32 2doeA9 ARG 791 H -0.00 0.08 -0.08 -0.55 8.46 7.91 2doeA9 ARG 791 HA 0.00 0.13 0.45 -0.75 4.34 4.16 2doeA9 ARG 791 HB2 -0.01 0.06 0.03 -0.04 1.90 1.94 2doeA9 ARG 791 HB3 -0.01 0.06 0.08 -0.04 1.80 1.90 2doeA9 ARG 791 HG2 -0.01 -0.18 -0.10 -0.04 1.67 1.33 2doeA9 ARG 791 HG3 -0.02 0.07 -0.29 -0.04 1.67 1.39 2doeA9 ARG 791 HD2 -0.01 0.04 -0.02 -0.04 3.22 3.18 2doeA9 ARG 791 HD3 -0.02 -0.02 -0.00 -0.04 3.22 3.14 2doeA9 GLY 792 H -0.01 0.08 -0.47 -0.55 8.43 7.49 2doeA9 GLY 792 HA2 -0.03 0.03 0.26 -0.51 4.01 3.76 2doeA9 GLY 792 HA3 -0.02 0.13 0.19 -0.51 4.01 3.80 2doeA9 GLU 793 H 0.01 0.22 -0.61 -0.55 8.60 7.67 2doeA9 GLU 793 HA 0.04 0.04 0.35 -0.75 4.29 3.96 2doeA9 GLU 793 HB2 0.02 0.01 0.12 -0.04 2.09 2.20 2doeA9 GLU 793 HB3 0.02 0.12 0.17 -0.04 1.99 2.26 2doeA9 GLU 793 HG2 0.04 -0.00 -0.14 -0.04 2.34 2.19 2doeA9 GLU 793 HG3 0.05 -0.03 0.00 -0.04 2.34 2.32 2doeA9 LYS 794 H 0.02 0.25 -0.07 -0.55 8.42 8.07 2doeA9 LYS 794 HA 0.04 0.03 0.39 -0.75 4.32 4.02 2doeA9 LYS 794 HB2 0.02 0.01 0.13 -0.04 1.87 1.99 2doeA9 LYS 794 HB3 0.01 0.08 0.18 -0.04 1.79 2.02 2doeA9 LYS 794 HG2 0.02 0.01 -0.02 -0.04 1.46 1.43 2doeA9 LYS 794 HG3 0.02 0.01 -0.32 -0.04 1.46 1.14 2doeA9 LYS 794 HD2 0.04 -0.06 0.02 -0.04 1.69 1.64 2doeA9 LYS 794 HD3 0.03 0.01 0.03 -0.04 1.68 1.70 2doeA9 LYS 794 HE2 0.03 0.01 -0.04 -0.04 2.99 2.94 2doeA9 LYS 794 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2doeA9 ILE 795 H 0.00 0.39 -0.11 -0.55 8.25 7.98 2doeA9 ILE 795 HA 0.00 0.01 0.29 -0.75 4.18 3.73 2doeA9 ILE 795 HB -0.05 0.07 0.03 -0.04 1.89 1.89 2doeA9 ILE 795 HG12 -0.03 0.03 -0.04 -0.04 1.49 1.40 2doeA9 ILE 795 HG13 -0.02 0.02 0.02 -0.04 1.21 1.19 2doeA9 ILE 795 HG23 -0.11 -0.02 -0.21 -0.04 0.93 0.56 2doeA9 ILE 795 HD13 -0.04 -0.02 -0.17 -0.04 0.88 0.60 2doeA9 LYS 796 H -0.00 0.54 -0.40 -0.55 8.42 8.01 2doeA9 LYS 796 HA -0.07 -0.03 0.42 -0.75 4.32 3.88 2doeA9 LYS 796 HB2 -0.01 -0.03 0.10 -0.04 1.87 1.88 2doeA9 LYS 796 HB3 0.07 0.21 0.25 -0.04 1.79 2.27 2doeA9 LYS 796 HG2 0.28 0.00 -0.30 -0.04 1.46 1.39 2doeA9 LYS 796 HG3 -0.05 -0.06 -0.01 -0.04 1.46 1.31 2doeA9 LYS 796 HD2 0.14 0.02 0.01 -0.04 1.69 1.83 2doeA9 LYS 796 HD3 0.38 -0.00 -0.03 -0.04 1.68 1.98 2doeA9 LYS 796 HE2 0.18 -0.02 -0.02 -0.04 2.99 3.09 2doeA9 LYS 796 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.97 2doeA9 SER 797 H 0.10 0.64 0.11 -0.55 8.46 8.77 2doeA9 SER 797 HA 0.26 -0.03 0.36 -0.75 4.49 4.33 2doeA9 SER 797 HB2 0.10 0.03 0.15 -0.04 3.95 4.19 2doeA9 SER 797 HB3 0.08 0.04 0.18 -0.04 3.93 4.20 2doeA9 ASP 798 H 0.09 0.56 -0.15 -0.55 8.40 8.34 2doeA9 ASP 798 HA 0.08 -0.02 0.35 -0.75 4.63 4.28 2doeA9 ASP 798 HB2 0.08 0.14 0.05 -0.04 2.71 2.94 2doeA9 ASP 798 HB3 0.07 -0.06 0.00 -0.04 2.70 2.67 2doeA9 PHE 799 H 0.16 0.47 -0.27 -0.55 8.34 8.15 2doeA9 PHE 799 HA -0.03 -0.04 0.35 -0.75 4.62 4.15 2doeA9 PHE 799 HB2 -0.13 0.15 0.20 -0.04 3.15 3.33 2doeA9 PHE 799 HB3 -0.33 0.01 0.21 -0.04 3.06 2.91 2doeA9 PHE 799 HD2 -0.24 0.00 -0.03 -0.04 7.28 6.97 2doeA9 PHE 799 HE2 0.02 0.00 0.04 -0.04 7.38 7.40 2doeA9 PHE 799 HZ 0.26 -0.03 0.03 -0.04 7.32 7.53 2doeA9 PHE 800 H 0.04 0.57 0.01 -0.55 8.34 8.41 2doeA9 PHE 800 HA -0.17 -0.04 0.35 -0.75 4.62 4.01 2doeA9 PHE 800 HB2 0.08 0.13 0.15 -0.04 3.15 3.47 2doeA9 PHE 800 HB3 0.07 -0.02 -0.03 -0.04 3.06 3.04 2doeA9 PHE 800 HD2 0.07 -0.01 -0.05 -0.04 7.28 7.25 2doeA9 PHE 800 HE2 0.18 0.02 -0.03 -0.04 7.38 7.51 2doeA9 PHE 800 HZ 0.13 -0.02 -0.00 -0.04 7.32 7.39 2doeA9 GLU 801 H 0.16 0.60 -0.12 -0.55 8.60 8.70 2doeA9 GLU 801 HA 0.06 -0.02 0.32 -0.75 4.29 3.89 2doeA9 GLU 801 HB2 0.07 0.17 0.16 -0.04 2.09 2.44 2doeA9 GLU 801 HB3 0.05 -0.04 -0.01 -0.04 1.99 1.95 2doeA9 GLU 801 HG2 0.09 -0.05 0.03 -0.04 2.34 2.36 2doeA9 GLU 801 HG3 0.11 0.20 -0.05 -0.04 2.34 2.56 2doeA9 LEU 802 H -0.01 0.55 -0.21 -0.55 8.37 8.16 2doeA9 LEU 802 HA 0.03 -0.01 0.40 -0.75 4.35 4.02 2doeA9 LEU 802 HB2 -0.01 -0.02 0.11 -0.04 1.64 1.68 2doeA9 LEU 802 HB3 -0.17 0.13 0.20 -0.04 1.64 1.76 2doeA9 LEU 802 HG -0.34 0.02 -0.20 -0.04 1.64 1.08 2doeA9 LEU 802 HD13 0.14 -0.02 0.01 -0.04 0.93 1.03 2doeA9 LEU 802 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.79 2doeA9 LEU 803 H -0.27 0.56 0.05 -0.55 8.37 8.16 2doeA9 LEU 803 HA -0.23 -0.01 0.36 -0.75 4.35 3.70 2doeA9 LEU 803 HB2 -0.30 0.07 0.18 -0.04 1.64 1.55 2doeA9 LEU 803 HB3 -0.09 -0.05 0.01 -0.04 1.64 1.47 2doeA9 LEU 803 HG -0.72 0.23 0.04 -0.04 1.64 1.15 2doeA9 LEU 803 HD13 -0.25 -0.03 -0.10 -0.04 0.93 0.51 2doeA9 LEU 803 HD23 -0.11 -0.02 0.00 -0.04 0.89 0.72 2doeA9 SER 804 H -0.25 0.70 -0.07 -0.55 8.46 8.30 2doeA9 SER 804 HA -0.14 -0.06 0.31 -0.75 4.49 3.85 2doeA9 SER 804 HB2 0.06 -0.05 -0.00 -0.04 3.95 3.92 2doeA9 SER 804 HB3 -0.22 -0.04 0.04 -0.04 3.93 3.67 2doeA9 ASN 805 H 0.02 0.51 -0.30 -0.55 8.53 8.22 2doeA9 ASN 805 HA 0.07 -0.06 0.45 -0.75 4.76 4.47 2doeA9 ASN 805 HB2 0.13 0.23 0.25 -0.04 2.88 3.44 2doeA9 ASN 805 HB3 0.08 -0.12 0.09 -0.04 2.79 2.81 2doeA9 ASN 805 HD21 0.06 -0.07 -0.06 -0.04 7.03 6.92 2doeA9 ASN 805 HD22 0.05 -0.11 -0.07 -0.04 7.74 7.57 2doeA9 HIS 806 H 0.19 0.57 -0.40 -0.55 8.41 8.22 2doeA9 HIS 806 HA 0.03 0.03 0.51 -0.75 4.63 4.45 2doeA9 HIS 806 HB2 0.02 0.22 0.21 -0.04 3.26 3.68 2doeA9 HIS 806 HB3 0.04 -0.12 0.18 -0.04 3.20 3.25 2doeA9 HIS 806 HD2 -0.05 -0.08 -0.00 -0.04 6.97 6.79 2doeA9 HIS 806 HE1 -0.04 -0.04 -0.06 -0.04 7.75 7.57 2doeA9 HIS 807 H 0.15 0.34 -0.92 -0.55 8.41 7.44 2doeA9 HIS 807 HA 0.05 0.04 0.32 -0.75 4.63 4.29 2doeA9 HIS 807 HB2 0.02 -0.01 0.05 -0.04 3.26 3.28 2doeA9 HIS 807 HB3 0.03 -0.01 0.00 -0.04 3.20 3.17 2doeA9 HIS 807 HD2 0.02 0.01 0.06 -0.04 6.97 7.02 2doeA9 HIS 807 HE1 0.02 -0.08 0.04 -0.04 7.75 7.69 2doeA9 LEU 808 H 0.05 0.14 -0.31 -0.55 8.37 7.70 2doeA9 LEU 808 HA 0.11 0.02 0.28 -0.75 4.35 4.01 2doeA9 LEU 808 HB2 0.08 -0.02 -0.07 -0.04 1.64 1.59 2doeA9 LEU 808 HB3 0.06 -0.06 0.07 -0.04 1.64 1.66 2doeA9 LEU 808 HG 0.00 0.25 -0.29 -0.04 1.64 1.56 2doeA9 LEU 808 HD13 -0.24 -0.04 -0.21 -0.04 0.93 0.40 2doeA9 LEU 808 HD23 0.21 -0.03 -0.04 -0.04 0.89 0.99 2doeA9 ASP 809 H 0.05 0.15 0.20 -0.55 8.40 8.26 2doeA9 ASP 809 HA -0.02 0.19 0.54 -0.75 4.63 4.58 2doeA9 ASP 809 HB2 0.03 -0.12 0.16 -0.04 2.71 2.73 2doeA9 ASP 809 HB3 0.04 0.31 -0.18 -0.04 2.70 2.83 2doeA9 SER 810 H 0.01 0.18 0.13 -0.55 8.46 8.25 2doeA9 SER 810 HA -0.00 0.17 0.53 -0.75 4.49 4.43 2doeA9 SER 810 HB2 0.01 0.04 0.04 -0.04 3.95 3.99 2doeA9 SER 810 HB3 -0.00 0.10 0.11 -0.04 3.93 4.10 2doeA9 GLN 811 H 0.04 0.09 0.00 -0.55 8.47 8.06 2doeA9 GLN 811 HA 0.05 0.18 0.51 -0.75 4.36 4.35 2doeA9 GLN 811 HB2 0.04 -0.01 0.09 -0.04 2.15 2.22 2doeA9 GLN 811 HB3 0.05 -0.00 0.05 -0.04 2.02 2.08 2doeA9 GLN 811 HG2 0.06 -0.03 0.09 -0.04 2.40 2.48 2doeA9 GLN 811 HG3 0.04 0.03 0.04 -0.04 2.39 2.47 2doeA9 GLN 811 HE21 0.04 -0.03 0.02 -0.04 6.97 6.96 2doeA9 GLN 811 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 2doeA9 SER 812 H 0.06 0.20 -1.28 -0.55 8.46 6.90 2doeA9 SER 812 HA 0.15 -0.03 0.29 -0.75 4.49 4.15 2doeA9 SER 812 HB2 0.39 0.00 -0.06 -0.04 3.95 4.24 2doeA9 SER 812 HB3 0.13 -0.17 0.10 -0.04 3.93 3.95 2doeA9 ARG 813 H 0.17 0.11 0.21 -0.55 8.46 8.40 2doeA9 ARG 813 HA 0.23 0.15 0.71 -0.75 4.34 4.67 2doeA9 ARG 813 HB2 0.09 0.01 0.17 -0.04 1.90 2.12 2doeA9 ARG 813 HB3 0.09 -0.17 -0.01 -0.04 1.80 1.67 2doeA9 ARG 813 HG2 0.10 0.26 0.04 -0.04 1.67 2.03 2doeA9 ARG 813 HG3 0.07 -0.01 0.04 -0.04 1.67 1.73 2doeA9 ARG 813 HD2 0.10 -0.12 0.05 -0.04 3.22 3.21 2doeA9 ARG 813 HD3 0.13 0.07 0.01 -0.04 3.22 3.39 2doeA9 TRP 814 H 0.38 0.21 0.16 -0.55 7.97 8.17 2doeA9 TRP 814 HA -0.38 0.16 0.41 -0.75 4.62 4.06 2doeA9 TRP 814 HB2 0.11 0.12 0.10 -0.04 3.23 3.52 2doeA9 TRP 814 HB3 0.03 -0.10 0.20 -0.04 3.23 3.32 2doeA9 TRP 814 HD1 0.01 -0.01 -0.03 -0.04 7.22 7.15 2doeA9 TRP 814 HE1 0.02 0.02 -0.07 -0.04 10.20 10.13 2doeA9 TRP 814 HE3 -1.80 0.02 -0.05 -0.04 7.59 5.72 2doeA9 TRP 814 HZ2 0.12 0.03 -0.08 -0.04 7.44 7.47 2doeA9 TRP 814 HZ3 -0.61 0.05 -0.09 -0.04 7.13 6.44 2doeA9 TRP 814 HH2 0.29 0.05 -0.07 -0.04 7.19 7.41 2doeA9 SER 815 H 0.13 0.15 0.06 -0.55 8.46 8.25 2doeA9 SER 815 HA -0.37 0.08 0.31 -0.75 4.49 3.75 2doeA9 SER 815 HB2 0.02 0.01 0.12 -0.04 3.95 4.06 2doeA9 SER 815 HB3 -0.04 0.01 -0.01 -0.04 3.93 3.85 2doeA9 LYS 816 H -0.08 -0.03 -0.82 -0.55 8.42 6.94 2doeA9 LYS 816 HA -0.12 0.09 0.48 -0.75 4.32 4.02 2doeA9 LYS 816 HB2 -0.00 0.02 0.07 -0.04 1.87 1.91 2doeA9 LYS 816 HB3 -0.03 0.08 -0.02 -0.04 1.79 1.78 2doeA9 LYS 816 HG2 0.00 0.05 0.00 -0.04 1.46 1.47 2doeA9 LYS 816 HG3 -0.04 0.03 -0.01 -0.04 1.46 1.40 2doeA9 LYS 816 HD2 -0.02 -0.18 -0.11 -0.04 1.69 1.33 2doeA9 LYS 816 HD3 0.02 0.01 -0.02 -0.04 1.68 1.66 2doeA9 LYS 816 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2doeA9 LYS 816 HE3 -0.00 0.05 -0.03 -0.04 2.99 2.97 2doeA9 VAL 817 H -0.12 0.52 0.15 -0.55 8.24 8.24 2doeA9 VAL 817 HA -0.06 0.04 0.38 -0.75 4.13 3.73 2doeA9 VAL 817 HB -0.02 0.15 0.18 -0.04 2.12 2.38 2doeA9 VAL 817 HG13 -0.88 0.00 -0.13 -0.04 0.97 -0.07 2doeA9 VAL 817 HG23 0.05 0.00 0.05 -0.04 0.95 1.01 2doeA9 LYS 818 H -0.72 0.65 -0.62 -0.55 8.42 7.17 2doeA9 LYS 818 HA -0.84 0.05 0.51 -0.75 4.32 3.30 2doeA9 LYS 818 HB2 -2.11 -0.05 -0.11 -0.04 1.87 -0.45 2doeA9 LYS 818 HB3 -0.80 0.12 -0.02 -0.04 1.79 1.04 2doeA9 LYS 818 HG2 -0.49 0.02 -0.16 -0.04 1.46 0.79 2doeA9 LYS 818 HG3 -0.51 0.00 -0.01 -0.04 1.46 0.89 2doeA9 LYS 818 HD2 0.10 0.01 -0.05 -0.04 1.69 1.71 2doeA9 LYS 818 HD3 -0.61 -0.07 -0.09 -0.04 1.68 0.87 2doeA9 LYS 818 HE2 -0.05 -0.04 -0.04 -0.04 2.99 2.82 2doeA9 LYS 818 HE3 -0.29 0.06 -0.05 -0.04 2.99 2.66 2doeA9 ASP 819 H -0.37 0.48 0.01 -0.55 8.40 7.97 2doeA9 ASP 819 HA -0.24 0.03 0.48 -0.75 4.63 4.14 2doeA9 ASP 819 HB2 -0.19 0.11 0.23 -0.04 2.71 2.82 2doeA9 ASP 819 HB3 -0.14 0.03 0.11 -0.04 2.70 2.66 2doeA9 LYS 820 H -0.22 0.24 -0.57 -0.55 8.42 7.31 2doeA9 LYS 820 HA -0.08 0.15 0.79 -0.75 4.32 4.43 2doeA9 LYS 820 HB2 -0.05 -0.03 -0.04 -0.04 1.87 1.71 2doeA9 LYS 820 HB3 0.03 0.05 0.04 -0.04 1.79 1.86 2doeA9 LYS 820 HG2 -0.08 0.02 -0.06 -0.04 1.46 1.30 2doeA9 LYS 820 HG3 0.02 -0.00 -0.19 -0.04 1.46 1.24 2doeA9 LYS 820 HD2 -0.07 -0.01 0.06 -0.04 1.69 1.63 2doeA9 LYS 820 HD3 -0.06 -0.02 -0.01 -0.04 1.68 1.54 2doeA9 LYS 820 HE2 -0.09 -0.03 -0.01 -0.04 2.99 2.82 2doeA9 LYS 820 HE3 -0.14 0.02 -0.03 -0.04 2.99 2.80 2doeA9 VAL 821 H -0.23 0.40 -0.01 -0.55 8.24 7.85 2doeA9 VAL 821 HA 0.05 0.08 0.58 -0.75 4.13 4.09 2doeA9 VAL 821 HB -0.17 -0.11 0.06 -0.04 2.12 1.86 2doeA9 VAL 821 HG13 -0.72 -0.02 0.03 -0.04 0.97 0.23 2doeA9 VAL 821 HG23 -0.51 -0.04 0.12 -0.04 0.95 0.48 2doeA9 GLU 822 H -0.45 0.47 -0.11 -0.55 8.60 7.97 2doeA9 GLU 822 HA -0.61 0.00 0.31 -0.75 4.29 3.23 2doeA9 GLU 822 HB2 -0.21 -0.05 -0.03 -0.04 2.09 1.75 2doeA9 GLU 822 HB3 -0.52 0.08 0.11 -0.04 1.99 1.63 2doeA9 GLU 822 HG2 -0.26 -0.03 -0.13 -0.04 2.34 1.88 2doeA9 GLU 822 HG3 -0.16 -0.03 -0.19 -0.04 2.34 1.92 2doeA9 SER 823 H -0.12 0.15 -0.70 -0.55 8.46 7.24 2doeA9 SER 823 HA -0.04 -0.01 0.27 -0.75 4.49 3.96 2doeA9 SER 823 HB2 -0.05 0.03 0.03 -0.04 3.95 3.92 2doeA9 SER 823 HB3 -0.02 0.07 -0.03 -0.04 3.93 3.91 2doeA9 ASP 824 H -0.01 0.53 -0.42 -0.55 8.40 7.95 2doeA9 ASP 824 HA 0.03 0.12 0.69 -0.75 4.63 4.72 2doeA9 ASP 824 HB2 0.06 0.04 0.11 -0.04 2.71 2.88 2doeA9 ASP 824 HB3 0.07 -0.06 0.10 -0.04 2.70 2.78 2doeA9 PRO 825 HA 0.07 0.16 0.42 -0.51 4.44 4.58 2doeA9 PRO 825 HB2 0.04 0.00 -0.02 -0.04 2.28 2.25 2doeA9 PRO 825 HB3 0.03 0.08 0.10 -0.04 2.02 2.19 2doeA9 PRO 825 HG2 0.04 -0.03 0.09 -0.04 2.03 2.09 2doeA9 PRO 825 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 2doeA9 PRO 825 HD2 0.04 0.05 0.26 -0.04 3.68 4.00 2doeA9 PRO 825 HD3 0.03 0.28 0.26 -0.04 3.65 4.18 2doeA9 ARG 826 H 0.07 0.17 -0.16 -0.55 8.46 7.99 2doeA9 ARG 826 HA 0.06 0.06 0.35 -0.75 4.34 4.05 2doeA9 ARG 826 HB2 0.09 0.03 0.02 -0.04 1.90 1.99 2doeA9 ARG 826 HB3 0.09 0.03 -0.08 -0.04 1.80 1.81 2doeA9 ARG 826 HG2 0.05 -0.01 0.01 -0.04 1.67 1.68 2doeA9 ARG 826 HG3 0.05 -0.02 0.04 -0.04 1.67 1.70 2doeA9 ARG 826 HD2 0.06 0.04 -0.02 -0.04 3.22 3.26 2doeA9 ARG 826 HD3 0.05 -0.00 -0.00 -0.04 3.22 3.22 2doeA9 TYR 827 H 0.20 0.24 -0.45 -0.55 8.29 7.73 2doeA9 TYR 827 HA 0.20 0.01 0.32 -0.75 4.56 4.34 2doeA9 TYR 827 HB2 0.03 -0.05 -0.05 -0.04 3.06 2.94 2doeA9 TYR 827 HB3 0.02 0.37 -0.03 -0.04 2.98 3.31 2doeA9 TYR 827 HD2 0.09 0.03 -0.17 -0.04 7.15 7.05 2doeA9 TYR 827 HE2 0.06 -0.04 -0.07 -0.04 6.85 6.76 2doeA9 LYS 828 H 0.15 0.27 -0.47 -0.55 8.42 7.82 2doeA9 LYS 828 HA -0.06 0.07 0.32 -0.75 4.32 3.89 2doeA9 LYS 828 HB2 0.06 0.24 0.11 -0.04 1.87 2.24 2doeA9 LYS 828 HB3 0.02 -0.07 -0.02 -0.04 1.79 1.68 2doeA9 LYS 828 HG2 0.10 -0.05 -0.00 -0.04 1.46 1.46 2doeA9 LYS 828 HG3 0.22 0.05 -0.01 -0.04 1.46 1.68 2doeA9 LYS 828 HD2 0.08 0.05 0.00 -0.04 1.69 1.78 2doeA9 LYS 828 HD3 0.05 -0.06 0.01 -0.04 1.68 1.64 2doeA9 LYS 828 HE2 0.04 -0.06 -0.02 -0.04 2.99 2.91 2doeA9 LYS 828 HE3 0.07 0.03 -0.03 -0.04 2.99 3.02 2doeA9 ALA 829 H -0.00 0.32 -0.53 -0.55 8.40 7.64 2doeA9 ALA 829 HA -0.03 -0.03 0.30 -0.75 4.34 3.83 2doeA9 ALA 829 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.44 2doeA9 VAL 830 H -0.17 0.29 -0.30 -0.55 8.24 7.51 2doeA9 VAL 830 HA -0.20 -0.09 0.47 -0.75 4.13 3.56 2doeA9 VAL 830 HB -0.47 0.14 0.12 -0.04 2.12 1.87 2doeA9 VAL 830 HG13 -0.40 -0.04 -0.14 -0.04 0.97 0.35 2doeA9 VAL 830 HG23 -0.63 -0.00 -0.04 -0.04 0.95 0.24 2doeA9 ASP 831 H -0.12 0.18 0.28 -0.55 8.40 8.20 2doeA9 ASP 831 HA -0.09 0.19 0.43 -0.75 4.63 4.41 2doeA9 ASP 831 HB2 -0.06 0.12 0.11 -0.04 2.71 2.85 2doeA9 ASP 831 HB3 -0.07 -0.11 0.16 -0.04 2.70 2.65 2doeA9 SER 832 H -0.11 0.04 -0.04 -0.55 8.46 7.80 2doeA9 SER 832 HA -0.06 0.07 0.52 -0.75 4.49 4.26 2doeA9 SER 832 HB2 -0.07 0.08 0.11 -0.04 3.95 4.03 2doeA9 SER 832 HB3 -0.12 -0.01 0.12 -0.04 3.93 3.88 2doeA9 SER 833 H -0.04 0.21 0.24 -0.55 8.46 8.32 2doeA9 SER 833 HA -0.02 0.20 0.41 -0.75 4.49 4.33 2doeA9 SER 833 HB2 -0.00 -0.03 0.19 -0.04 3.95 4.07 2doeA9 SER 833 HB3 0.03 -0.01 -0.01 -0.04 3.93 3.91 2doeA9 SER 834 H -0.05 0.12 -0.04 -0.55 8.46 7.94 2doeA9 SER 834 HA -0.07 0.08 0.34 -0.75 4.49 4.08 2doeA9 SER 834 HB2 -0.06 -0.04 0.05 -0.04 3.95 3.86 2doeA9 SER 834 HB3 -0.06 0.06 -0.03 -0.04 3.93 3.87 2doeA9 MET 835 H -0.12 0.10 -0.55 -0.55 8.47 7.35 2doeA9 MET 835 HA -0.13 0.02 0.37 -0.75 4.52 4.03 2doeA9 MET 835 HB2 -0.26 0.25 0.03 -0.04 2.15 2.12 2doeA9 MET 835 HB3 -0.26 0.01 0.00 -0.04 2.03 1.74 2doeA9 MET 835 HG2 -0.11 -0.13 -0.01 -0.04 2.63 2.33 2doeA9 MET 835 HG3 -0.14 -0.00 0.02 -0.04 2.56 2.40 2doeA9 MET 835 HE3 -0.11 0.01 -0.01 -0.04 2.10 1.95 2doeA9 ARG 836 H -0.19 0.33 -0.23 -0.55 8.46 7.81 2doeA9 ARG 836 HA -0.18 0.03 0.39 -0.75 4.34 3.83 2doeA9 ARG 836 HB2 0.02 0.05 0.20 -0.04 1.90 2.12 2doeA9 ARG 836 HB3 0.44 -0.03 0.01 -0.04 1.80 2.18 2doeA9 ARG 836 HG2 -0.18 0.01 0.03 -0.04 1.67 1.48 2doeA9 ARG 836 HG3 -0.20 0.11 0.07 -0.04 1.67 1.61 2doeA9 ARG 836 HD2 0.16 -0.13 0.03 -0.04 3.22 3.24 2doeA9 ARG 836 HD3 0.18 -0.03 -0.01 -0.04 3.22 3.32 2doeA9 GLU 837 H -0.28 0.45 -0.04 -0.55 8.60 8.18 2doeA9 GLU 837 HA -0.86 0.02 0.38 -0.75 4.29 3.08 2doeA9 GLU 837 HB2 -0.22 0.03 0.11 -0.04 2.09 1.96 2doeA9 GLU 837 HB3 -0.23 0.02 -0.04 -0.04 1.99 1.70 2doeA9 GLU 837 HG2 -0.56 -0.02 0.02 -0.04 2.34 1.75 2doeA9 GLU 837 HG3 -0.67 -0.01 0.00 -0.04 2.34 1.63 2doeA9 ASP 838 H -0.14 0.62 -0.11 -0.55 8.40 8.23 2doeA9 ASP 838 HA -0.04 0.01 0.38 -0.75 4.63 4.22 2doeA9 ASP 838 HB2 -0.06 0.15 0.14 -0.04 2.71 2.89 2doeA9 ASP 838 HB3 -0.05 -0.07 0.15 -0.04 2.70 2.69 2doeA9 LEU 839 H -0.04 0.55 0.04 -0.55 8.37 8.38 2doeA9 LEU 839 HA 0.14 -0.03 0.37 -0.75 4.35 4.07 2doeA9 LEU 839 HB2 0.09 0.19 0.21 -0.04 1.64 2.10 2doeA9 LEU 839 HB3 -0.08 -0.05 -0.01 -0.04 1.64 1.47 2doeA9 LEU 839 HG -0.09 -0.05 0.13 -0.04 1.64 1.59 2doeA9 LEU 839 HD13 -0.37 -0.04 -0.03 -0.04 0.93 0.45 2doeA9 LEU 839 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.81 2doeA9 PHE 840 H 0.25 0.55 -0.10 -0.55 8.34 8.49 2doeA9 PHE 840 HA 0.09 -0.04 0.34 -0.75 4.62 4.27 2doeA9 PHE 840 HB2 0.03 0.01 0.12 -0.04 3.15 3.26 2doeA9 PHE 840 HB3 -0.36 0.05 0.17 -0.04 3.06 2.87 2doeA9 PHE 840 HD2 -0.00 -0.00 -0.04 -0.04 7.28 7.19 2doeA9 PHE 840 HE2 0.20 0.02 -0.13 -0.04 7.38 7.42 2doeA9 PHE 840 HZ 0.20 -0.02 -0.29 -0.04 7.32 7.16 2doeA9 LYS 841 H 0.04 0.63 -0.14 -0.55 8.42 8.39 2doeA9 LYS 841 HA -0.16 -0.03 0.40 -0.75 4.32 3.78 2doeA9 LYS 841 HB2 -0.02 0.13 0.24 -0.04 1.87 2.18 2doeA9 LYS 841 HB3 -0.03 -0.09 0.04 -0.04 1.79 1.67 2doeA9 LYS 841 HG2 0.00 -0.09 0.06 -0.04 1.46 1.40 2doeA9 LYS 841 HG3 0.00 0.01 0.17 -0.04 1.46 1.60 2doeA9 LYS 841 HD2 -0.11 -0.17 -0.07 -0.04 1.69 1.30 2doeA9 LYS 841 HD3 -0.07 0.02 -0.29 -0.04 1.68 1.30 2doeA9 LYS 841 HE2 -0.03 -0.05 -0.05 -0.04 2.99 2.81 2doeA9 LYS 841 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 2doeA9 GLN 842 H 0.05 0.78 -0.04 -0.55 8.47 8.71 2doeA9 GLN 842 HA 0.01 -0.05 0.37 -0.75 4.36 3.94 2doeA9 GLN 842 HB2 0.19 0.20 0.24 -0.04 2.15 2.74 2doeA9 GLN 842 HB3 0.11 -0.06 -0.01 -0.04 2.02 2.03 2doeA9 GLN 842 HG2 0.03 -0.05 0.04 -0.04 2.40 2.38 2doeA9 GLN 842 HG3 0.05 0.09 -0.03 -0.04 2.39 2.46 2doeA9 GLN 842 HE21 0.11 -0.00 -0.14 -0.04 6.97 6.90 2doeA9 GLN 842 HE22 0.10 -0.04 -0.04 -0.04 7.69 7.67 2doeA9 TYR 843 H 0.28 0.62 -0.05 -0.55 8.29 8.59 2doeA9 TYR 843 HA -0.04 -0.02 0.38 -0.75 4.56 4.12 2doeA9 TYR 843 HB2 0.34 0.01 0.11 -0.04 3.06 3.49 2doeA9 TYR 843 HB3 -0.01 0.07 0.13 -0.04 2.98 3.13 2doeA9 TYR 843 HD2 -0.17 -0.00 -0.15 -0.04 7.15 6.78 2doeA9 TYR 843 HE2 -0.10 0.00 -0.07 -0.04 6.85 6.64 2doeA9 ILE 844 H -0.07 0.60 -0.01 -0.55 8.25 8.21 2doeA9 ILE 844 HA -0.02 -0.03 0.38 -0.75 4.18 3.77 2doeA9 ILE 844 HB -0.22 0.09 0.20 -0.04 1.89 1.92 2doeA9 ILE 844 HG12 -0.91 0.24 0.07 -0.04 1.49 0.85 2doeA9 ILE 844 HG13 -0.68 -0.03 0.01 -0.04 1.21 0.47 2doeA9 ILE 844 HG23 -0.07 -0.00 0.08 -0.04 0.93 0.90 2doeA9 ILE 844 HD13 -0.12 -0.00 0.06 -0.04 0.88 0.78 2doeA9 GLU 845 H -0.06 0.78 -0.12 -0.55 8.60 8.65 2doeA9 GLU 845 HA -0.04 -0.06 0.39 -0.75 4.29 3.82 2doeA9 GLU 845 HB2 -0.04 0.26 0.22 -0.04 2.09 2.48 2doeA9 GLU 845 HB3 -0.04 -0.09 0.00 -0.04 1.99 1.82 2doeA9 GLU 845 HG2 -0.04 0.15 0.04 -0.04 2.34 2.45 2doeA9 GLU 845 HG3 -0.02 -0.09 -0.04 -0.04 2.34 2.15 2doeA9 LYS 846 H -0.10 0.54 -0.16 -0.55 8.42 8.14 2doeA9 LYS 846 HA -0.10 -0.06 0.40 -0.75 4.32 3.81 2doeA9 LYS 846 HB2 -0.18 -0.01 0.13 -0.04 1.87 1.76 2doeA9 LYS 846 HB3 -0.31 0.12 0.13 -0.04 1.79 1.69 2doeA9 LYS 846 HG2 -0.19 0.06 -0.10 -0.04 1.46 1.19 2doeA9 LYS 846 HG3 -0.13 -0.06 0.06 -0.04 1.46 1.29 2doeA9 LYS 846 HD2 -0.17 -0.04 -0.01 -0.04 1.69 1.43 2doeA9 LYS 846 HD3 -0.33 0.00 -0.01 -0.04 1.68 1.30 2doeA9 LYS 846 HE2 -0.16 -0.04 -0.02 -0.04 2.99 2.72 2doeA9 LYS 846 HE3 -0.16 0.04 -0.03 -0.04 2.99 2.79 2doeA9 ILE 847 H -0.13 0.43 -0.17 -0.55 8.25 7.84 2doeA9 ILE 847 HA -0.09 0.20 0.32 -0.75 4.18 3.85 2doeA9 ILE 847 HB -0.03 0.06 0.07 -0.04 1.89 1.95 2doeA9 ILE 847 HG12 -0.06 -0.04 -0.06 -0.04 1.49 1.30 2doeA9 ILE 847 HG13 -0.13 0.25 0.01 -0.04 1.21 1.30 2doeA9 ILE 847 HG23 -0.03 -0.04 -0.21 -0.04 0.93 0.62 2doeA9 ILE 847 HD13 0.20 -0.04 -0.20 -0.04 0.88 0.81 2doeA9 ALA 848 H -0.04 0.58 -0.03 -0.55 8.40 8.36 2doeA9 ALA 848 HA -0.02 -0.10 0.28 -0.75 4.34 3.74 2doeA9 ALA 848 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 2doeA9 LYS 849 H -0.04 0.40 -0.16 -0.55 8.42 8.06 2doeA9 LYS 849 HA -0.02 -0.05 0.42 -0.75 4.32 3.91 2doeA9 LYS 849 HB2 -0.03 -0.07 0.02 -0.04 1.87 1.74 2doeA9 LYS 849 HB3 -0.03 -0.08 0.11 -0.04 1.79 1.75 2doeA9 LYS 849 HG2 -0.05 0.23 0.16 -0.04 1.46 1.76 2doeA9 LYS 849 HG3 -0.05 -0.02 0.08 -0.04 1.46 1.42 2doeA9 LYS 849 HD2 -0.04 -0.08 -0.01 -0.04 1.69 1.52 2doeA9 LYS 849 HD3 -0.05 -0.05 -0.29 -0.04 1.68 1.24 2doeA9 LYS 849 HE2 -0.04 -0.07 -0.04 -0.04 2.99 2.80 2doeA9 LYS 849 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 2doeA9 ASN 850 H -0.06 0.61 -0.10 -0.55 8.53 8.44 2doeA9 ASN 850 HA -0.04 0.04 0.90 -0.75 4.76 4.91 2doeA9 ASN 850 HB2 -0.06 -0.12 0.06 -0.04 2.88 2.73 2doeA9 ASN 850 HB3 -0.08 0.04 0.18 -0.04 2.79 2.89 2doeA9 ASN 850 HD21 -0.07 -0.02 -0.05 -0.04 7.03 6.84 2doeA9 ASN 850 HD22 -0.05 -0.06 -0.05 -0.04 7.74 7.54 2doeA9 LEU 851 H -0.03 0.13 0.04 -0.55 8.37 7.97 2doeA9 LEU 851 HA -0.03 0.06 0.46 -0.75 4.35 4.08 2doeA9 LEU 851 HB2 -0.01 -0.08 0.13 -0.04 1.64 1.63 2doeA9 LEU 851 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.59 2doeA9 LEU 851 HG -0.02 0.14 0.02 -0.04 1.64 1.74 2doeA9 LEU 851 HD13 -0.02 0.04 0.08 -0.04 0.93 0.99 2doeA9 LEU 851 HD23 -0.00 -0.05 0.03 -0.04 0.89 0.83 2doeA9 ASP 852 H -0.03 0.12 0.21 -0.55 8.40 8.15 2doeA9 ASP 852 HA -0.02 0.17 0.90 -0.75 4.63 4.93 2doeA9 ASP 852 HB2 -0.02 -0.02 -0.01 -0.04 2.71 2.62 2doeA9 ASP 852 HB3 -0.02 -0.05 0.10 -0.04 2.70 2.70 2doeA9 SER 853 H -0.00 0.19 0.17 -0.55 8.46 8.27 2doeA9 SER 853 HA 0.01 0.20 0.87 -0.75 4.49 4.82 2doeA9 SER 853 HB2 0.01 -0.04 -0.04 -0.04 3.95 3.84 2doeA9 SER 853 HB3 0.02 0.03 0.04 -0.04 3.93 3.97 2doeA9 SER 854 H 0.04 0.18 0.15 -0.55 8.46 8.28 2doeA9 SER 854 HA 0.03 0.11 0.91 -0.75 4.49 4.79 2doeA9 SER 854 HB2 0.08 -0.09 0.15 -0.04 3.95 4.04 2doeA9 SER 854 HB3 0.05 0.21 0.01 -0.04 3.93 4.16 2doeA9 GLY 855 H 0.02 0.08 0.05 -0.55 8.43 8.04 2doeA9 GLY 855 HA2 0.02 0.13 0.60 -0.51 4.01 4.25 2doeA9 GLY 855 HA3 0.02 0.02 0.31 -0.51 4.01 3.85 2doeA9 PRO 856 HA 0.01 0.10 0.43 -0.51 4.44 4.47 2doeA9 PRO 856 HB2 0.01 0.03 -0.01 -0.04 2.28 2.26 2doeA9 PRO 856 HB3 0.01 0.03 0.10 -0.04 2.02 2.11 2doeA9 PRO 856 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 2doeA9 PRO 856 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 2doeA9 PRO 856 HD2 0.01 0.09 0.18 -0.04 3.68 3.92 2doeA9 PRO 856 HD3 0.01 0.15 0.13 -0.04 3.65 3.89 2doeA9 SER 857 H 0.02 0.01 -0.17 -0.55 8.46 7.77 2doeA9 SER 857 HA 0.02 0.07 0.62 -0.75 4.49 4.45 2doeA9 SER 857 HB2 0.02 -0.02 0.05 -0.04 3.95 3.96 2doeA9 SER 857 HB3 0.02 0.03 0.01 -0.04 3.93 3.96 2doeA9 SER 858 H 0.02 0.11 0.14 -0.55 8.46 8.18 2doeA9 SER 858 HA 0.02 0.03 0.32 -0.75 4.49 4.11 2doeA9 SER 858 HB2 0.02 0.02 0.02 -0.04 3.95 3.96 2doeA9 SER 858 HB3 0.02 0.02 0.13 -0.04 3.93 4.06 2doeA9 GLY 859 H 0.03 0.13 0.13 -0.55 8.43 8.17 2doeA9 GLY 859 HA2 0.04 0.02 0.22 -0.51 4.01 3.78 2doeA9 GLY 859 HA3 0.04 0.10 0.28 -0.51 4.01 3.92