============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 3 0.840 25.341 7.662 6.429 -99.200 -91.000 PHE 4 1.000 33.485 5.839 4.990 -99.200 -91.000 TYR 28 0.840 36.949 3.349 -8.810 -99.200 -91.000 HIS 50 0.900 30.725 -1.609 -5.568 -99.200 -91.000 TYR 60 0.840 32.611 -10.988 -6.030 -99.200 -91.000 PHE 81 1.000 46.894 1.025 7.927 -99.200 -91.000 TYR 82 0.840 50.325 -2.749 9.038 -99.200 -91.000 TYR 90 0.840 45.823 5.091 0.489 -99.200 -91.000 PHE 92 1.000 42.995 -1.239 -2.512 -99.200 -91.000 PHE 99 1.000 37.316 -20.041 -7.191 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kh0A1 ASN 787 HA -0.11 -0.10 0.20 -0.75 4.76 4.00 3kh0A1 ASN 787 HB2 -0.14 -0.04 -0.02 -0.04 2.88 2.64 3kh0A1 ASN 787 HB3 -0.21 0.16 -0.12 -0.04 2.79 2.59 3kh0A1 ASN 787 HD21 0.01 -0.02 0.00 -0.04 7.03 6.98 3kh0A1 ASN 787 HD22 0.02 0.00 -0.01 -0.04 7.74 7.71 3kh0A1 LEU 788 H -0.18 0.05 0.10 -0.55 8.37 7.79 3kh0A1 LEU 788 HA -0.48 0.13 0.70 -0.75 4.35 3.95 3kh0A1 LEU 788 HB2 -0.28 -0.05 0.03 -0.04 1.64 1.30 3kh0A1 LEU 788 HB3 -0.63 0.07 0.05 -0.04 1.64 1.09 3kh0A1 LEU 788 HG -0.11 -0.03 -0.03 -0.04 1.64 1.43 3kh0A1 LEU 788 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.91 3kh0A1 LEU 788 HD23 -0.15 0.03 0.02 -0.04 0.89 0.75 3kh0A1 TYR 789 H -0.44 0.16 0.17 -0.55 8.29 7.63 3kh0A1 TYR 789 HA -0.17 0.16 0.90 -0.75 4.56 4.70 3kh0A1 TYR 789 HB2 -0.15 -0.01 0.08 -0.04 3.06 2.95 3kh0A1 TYR 789 HB3 -0.08 0.02 0.07 -0.04 2.98 2.94 3kh0A1 TYR 789 HD2 -0.07 -0.01 -0.01 -0.04 7.15 7.02 3kh0A1 TYR 789 HE2 -0.04 -0.02 -0.03 -0.04 6.85 6.72 3kh0A1 PHE 790 H 0.17 0.23 0.19 -0.55 8.34 8.38 3kh0A1 PHE 790 HA 0.03 0.20 0.84 -0.75 4.62 4.94 3kh0A1 PHE 790 HB2 0.02 0.00 -0.09 -0.04 3.15 3.05 3kh0A1 PHE 790 HB3 0.01 -0.07 0.08 -0.04 3.06 3.04 3kh0A1 PHE 790 HD2 0.00 -0.03 -0.12 -0.04 7.28 7.09 3kh0A1 PHE 790 HE2 -0.01 -0.02 -0.28 -0.04 7.38 7.02 3kh0A1 PHE 790 HZ -0.01 -0.02 -0.12 -0.04 7.32 7.13 3kh0A1 GLN 791 H 0.19 0.21 0.22 -0.55 8.47 8.55 3kh0A1 GLN 791 HA 0.08 0.17 0.80 -0.75 4.36 4.66 3kh0A1 GLN 791 HB2 0.03 -0.00 0.06 -0.04 2.15 2.20 3kh0A1 GLN 791 HB3 0.05 0.09 -0.08 -0.04 2.02 2.04 3kh0A1 GLN 791 HG2 0.06 -0.02 0.02 -0.04 2.40 2.41 3kh0A1 GLN 791 HG3 0.04 -0.01 -0.01 -0.04 2.39 2.36 3kh0A1 GLN 791 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 3kh0A1 GLN 791 HE22 0.01 0.03 0.03 -0.04 7.69 7.72 3kh0A1 GLY 792 H 0.03 0.35 0.18 -0.55 8.43 8.44 3kh0A1 GLY 792 HA2 0.00 0.07 0.52 -0.51 4.01 4.10 3kh0A1 GLY 792 HA3 0.00 0.05 0.28 -0.51 4.01 3.83 3kh0A1 ASN 793 H -0.01 0.13 0.04 -0.55 8.53 8.14 3kh0A1 ASN 793 HA -0.00 0.24 0.79 -0.75 4.76 5.03 3kh0A1 ASN 793 HB2 -0.00 0.01 0.01 -0.04 2.88 2.85 3kh0A1 ASN 793 HB3 -0.01 -0.03 0.13 -0.04 2.79 2.84 3kh0A1 ASN 793 HD21 -0.00 0.02 0.04 -0.04 7.03 7.04 3kh0A1 ASN 793 HD22 -0.00 -0.03 0.04 -0.04 7.74 7.71 3kh0A1 GLN 794 H -0.01 0.31 -0.41 -0.55 8.47 7.81 3kh0A1 GLN 794 HA -0.02 0.13 0.81 -0.75 4.36 4.53 3kh0A1 GLN 794 HB2 -0.04 -0.09 -0.19 -0.04 2.15 1.78 3kh0A1 GLN 794 HB3 -0.04 0.03 -0.07 -0.04 2.02 1.89 3kh0A1 GLN 794 HG2 -0.04 0.09 -0.05 -0.04 2.40 2.36 3kh0A1 GLN 794 HG3 -0.04 0.01 0.12 -0.04 2.39 2.44 3kh0A1 GLN 794 HE21 -0.14 -0.09 0.02 -0.04 6.97 6.71 3kh0A1 GLN 794 HE22 -0.08 0.46 0.00 -0.04 7.69 8.03 3kh0A1 GLN 795 H -0.02 0.14 0.13 -0.55 8.47 8.18 3kh0A1 GLN 795 HA -0.01 0.14 0.54 -0.75 4.36 4.28 3kh0A1 GLN 795 HB2 -0.01 -0.01 0.09 -0.04 2.15 2.18 3kh0A1 GLN 795 HB3 -0.01 0.01 -0.02 -0.04 2.02 1.96 3kh0A1 GLN 795 HG2 -0.00 0.02 0.02 -0.04 2.40 2.39 3kh0A1 GLN 795 HG3 -0.00 0.01 0.03 -0.04 2.39 2.39 3kh0A1 GLN 795 HE21 -0.00 0.00 -0.01 -0.04 6.97 6.92 3kh0A1 GLN 795 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.64 3kh0A1 VAL 796 H -0.02 0.18 0.04 -0.55 8.24 7.89 3kh0A1 VAL 796 HA -0.02 0.13 0.50 -0.75 4.13 3.99 3kh0A1 VAL 796 HB -0.01 0.07 -0.38 -0.04 2.12 1.76 3kh0A1 VAL 796 HG13 -0.02 -0.02 -0.14 -0.04 0.97 0.75 3kh0A1 VAL 796 HG23 -0.01 0.00 0.06 -0.04 0.95 0.96 3kh0A1 GLY 797 H -0.03 0.16 0.10 -0.55 8.43 8.12 3kh0A1 GLY 797 HA2 -0.04 0.02 0.32 -0.51 4.01 3.80 3kh0A1 GLY 797 HA3 -0.06 0.17 0.85 -0.51 4.01 4.46 3kh0A1 ASP 798 H -0.10 0.10 0.17 -0.55 8.40 8.01 3kh0A1 ASP 798 HA -0.05 0.10 0.48 -0.75 4.63 4.40 3kh0A1 ASP 798 HB2 -0.20 -0.04 0.11 -0.04 2.71 2.54 3kh0A1 ASP 798 HB3 0.03 0.11 0.09 -0.04 2.70 2.89 3kh0A1 CYS 799 H -0.00 0.29 0.25 -0.55 8.50 8.48 3kh0A1 CYS 799 HA -0.15 0.06 0.42 -0.75 4.58 4.15 3kh0A1 CYS 799 HB2 -0.06 0.04 0.04 -0.04 2.97 2.94 3kh0A1 CYS 799 HB3 -0.13 -0.20 0.24 -0.04 2.97 2.84 3kh0A1 CYS 800 H 0.06 0.65 0.34 -0.55 8.50 9.00 3kh0A1 CYS 800 HA 0.08 0.10 0.54 -0.75 4.58 4.54 3kh0A1 CYS 800 HB2 0.18 0.07 0.09 -0.04 2.97 3.27 3kh0A1 CYS 800 HB3 0.13 0.07 -0.06 -0.04 2.97 3.06 3kh0A1 ILE 801 H 0.06 0.20 0.14 -0.55 8.25 8.10 3kh0A1 ILE 801 HA -0.11 0.20 0.88 -0.75 4.18 4.40 3kh0A1 ILE 801 HB -0.02 -0.01 0.12 -0.04 1.89 1.94 3kh0A1 ILE 801 HG12 -0.77 0.00 -0.14 -0.04 1.49 0.54 3kh0A1 ILE 801 HG13 -0.26 -0.10 -0.22 -0.04 1.21 0.60 3kh0A1 ILE 801 HG23 0.05 0.01 -0.15 -0.04 0.93 0.80 3kh0A1 ILE 801 HD13 -0.24 0.01 -0.07 -0.04 0.88 0.54 3kh0A1 ILE 802 H 0.01 0.67 0.32 -0.55 8.25 8.70 3kh0A1 ILE 802 HA 0.23 0.24 0.89 -0.75 4.18 4.78 3kh0A1 ILE 802 HB 0.12 0.06 -0.03 -0.04 1.89 2.00 3kh0A1 ILE 802 HG12 -0.16 0.07 -0.08 -0.04 1.49 1.28 3kh0A1 ILE 802 HG13 -0.07 -0.04 -0.35 -0.04 1.21 0.71 3kh0A1 ILE 802 HG23 -0.16 -0.01 -0.23 -0.04 0.93 0.50 3kh0A1 ILE 802 HD13 -0.80 -0.02 -0.22 -0.04 0.88 -0.19 3kh0A1 ARG 803 H 0.30 0.78 0.36 -0.55 8.46 9.35 3kh0A1 ARG 803 HA 0.21 0.23 0.97 -0.75 4.34 5.00 3kh0A1 ARG 803 HB2 0.19 0.01 0.16 -0.04 1.90 2.21 3kh0A1 ARG 803 HB3 0.34 -0.02 -0.05 -0.04 1.80 2.03 3kh0A1 ARG 803 HG2 0.12 -0.01 -0.17 -0.04 1.67 1.57 3kh0A1 ARG 803 HG3 0.13 -0.01 -0.34 -0.04 1.67 1.41 3kh0A1 ARG 803 HD2 0.01 -0.00 -0.10 -0.04 3.22 3.09 3kh0A1 ARG 803 HD3 0.03 0.01 -0.09 -0.04 3.22 3.13 3kh0A1 VAL 804 H 0.22 0.82 0.30 -0.55 8.24 9.02 3kh0A1 VAL 804 HA 0.20 0.17 0.93 -0.75 4.13 4.67 3kh0A1 VAL 804 HB 0.15 0.03 0.06 -0.04 2.12 2.32 3kh0A1 VAL 804 HG13 0.06 -0.00 -0.24 -0.04 0.97 0.75 3kh0A1 VAL 804 HG23 -0.00 -0.01 -0.25 -0.04 0.95 0.65 3kh0A1 SER 805 H -0.10 0.75 0.38 -0.55 8.46 8.94 3kh0A1 SER 805 HA -0.38 0.33 0.78 -0.75 4.49 4.47 3kh0A1 SER 805 HB2 -1.88 -0.03 -0.04 -0.04 3.95 1.96 3kh0A1 SER 805 HB3 -0.39 -0.01 0.14 -0.04 3.93 3.63 3kh0A1 LEU 806 H -0.25 0.57 0.29 -0.55 8.37 8.44 3kh0A1 LEU 806 HA -0.21 0.17 0.80 -0.75 4.35 4.36 3kh0A1 LEU 806 HB2 -0.91 0.01 -0.06 -0.04 1.64 0.64 3kh0A1 LEU 806 HB3 -0.65 0.01 0.07 -0.04 1.64 1.03 3kh0A1 LEU 806 HG -0.13 0.10 -0.27 -0.04 1.64 1.30 3kh0A1 LEU 806 HD13 -0.07 -0.00 0.05 -0.04 0.93 0.86 3kh0A1 LEU 806 HD23 -0.12 -0.01 -0.06 -0.04 0.89 0.65 3kh0A1 ASP 807 H -0.08 0.18 0.15 -0.55 8.40 8.10 3kh0A1 ASP 807 HA -0.04 0.21 0.76 -0.75 4.63 4.81 3kh0A1 VAL 808 H -0.01 0.53 0.28 -0.55 8.24 8.48 3kh0A1 VAL 808 HA 0.00 0.02 0.53 -0.75 4.13 3.94 3kh0A1 ASP 809 H 0.01 0.14 0.09 -0.55 8.40 8.09 3kh0A1 ASP 809 HA 0.01 0.00 0.30 -0.75 4.63 4.19 3kh0A1 ASP 809 HB2 0.02 0.12 -0.02 -0.04 2.71 2.79 3kh0A1 ASP 809 HB3 0.02 0.02 0.12 -0.04 2.70 2.81 3kh0A1 ASN 810 H 0.01 0.02 -0.12 -0.55 8.53 7.89 3kh0A1 ASN 810 HA 0.01 -0.03 0.29 -0.75 4.76 4.28 3kh0A1 ASN 810 HB2 0.01 0.08 -0.15 -0.04 2.88 2.78 3kh0A1 ASN 810 HB3 0.01 0.01 0.18 -0.04 2.79 2.96 3kh0A1 ASN 810 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.99 3kh0A1 ASN 810 HD22 0.01 0.02 0.01 -0.04 7.74 7.74 3kh0A1 GLY 811 H 0.01 0.14 -0.07 -0.55 8.43 7.96 3kh0A1 GLY 811 HA2 0.02 -0.01 0.23 -0.51 4.01 3.74 3kh0A1 GLY 811 HA3 0.03 0.17 0.51 -0.51 4.01 4.21 3kh0A1 ASN 812 H 0.05 0.25 0.11 -0.55 8.53 8.39 3kh0A1 ASN 812 HA -0.03 0.22 0.91 -0.75 4.76 5.11 3kh0A1 ASN 812 HB2 0.07 -0.02 0.08 -0.04 2.88 2.97 3kh0A1 ASN 812 HB3 -0.13 0.00 -0.12 -0.04 2.79 2.50 3kh0A1 ASN 812 HD21 0.02 0.02 -0.14 -0.04 7.03 6.88 3kh0A1 ASN 812 HD22 0.05 -0.01 -0.10 -0.04 7.74 7.64 3kh0A1 MET 813 H 0.00 0.50 0.25 -0.55 8.47 8.67 3kh0A1 MET 813 HA 0.13 0.09 0.81 -0.75 4.52 4.80 3kh0A1 MET 813 HB2 0.08 0.00 0.05 -0.04 2.15 2.24 3kh0A1 MET 813 HB3 0.15 0.01 0.15 -0.04 2.03 2.30 3kh0A1 MET 813 HG2 0.10 0.00 -0.05 -0.04 2.63 2.64 3kh0A1 MET 813 HG3 0.14 0.06 -0.31 -0.04 2.56 2.41 3kh0A1 MET 813 HE3 0.03 0.04 0.03 -0.04 2.10 2.16 3kh0A1 TYR 814 H 0.29 0.17 0.17 -0.55 8.29 8.37 3kh0A1 TYR 814 HA 0.17 0.26 0.73 -0.75 4.56 4.96 3kh0A1 TYR 814 HB2 0.06 -0.01 0.05 -0.04 3.06 3.12 3kh0A1 TYR 814 HB3 0.08 -0.02 -0.17 -0.04 2.98 2.84 3kh0A1 TYR 814 HD2 0.08 -0.00 -0.26 -0.04 7.15 6.92 3kh0A1 TYR 814 HE2 0.07 -0.01 -0.07 -0.04 6.85 6.80 3kh0A1 LYS 815 H 0.21 0.56 0.26 -0.55 8.42 8.89 3kh0A1 LYS 815 HA 0.02 0.11 0.78 -0.75 4.32 4.47 3kh0A1 LYS 815 HB2 -0.21 -0.00 0.03 -0.04 1.87 1.65 3kh0A1 LYS 815 HB3 -0.13 0.05 0.02 -0.04 1.79 1.69 3kh0A1 LYS 815 HG2 -0.37 -0.04 -0.44 -0.04 1.46 0.56 3kh0A1 LYS 815 HG3 -0.81 0.01 -0.27 -0.04 1.46 0.36 3kh0A1 LYS 815 HD2 -0.15 -0.02 0.03 -0.04 1.69 1.52 3kh0A1 LYS 815 HD3 -0.08 0.02 0.07 -0.04 1.68 1.65 3kh0A1 LYS 815 HE2 -0.08 -0.07 -0.09 -0.04 2.99 2.72 3kh0A1 LYS 815 HE3 -0.19 0.26 -0.04 -0.04 2.99 2.98 3kh0A1 SER 816 H 0.05 0.14 0.15 -0.55 8.46 8.26 3kh0A1 SER 816 HA 0.17 0.24 0.76 -0.75 4.49 4.91 3kh0A1 SER 816 HB2 0.17 -0.01 0.14 -0.04 3.95 4.20 3kh0A1 SER 816 HB3 0.39 -0.00 -0.01 -0.04 3.93 4.26 3kh0A1 ILE 817 H 0.13 0.81 0.38 -0.55 8.25 9.02 3kh0A1 ILE 817 HA 0.23 0.12 0.87 -0.75 4.18 4.64 3kh0A1 ILE 817 HB 0.01 -0.04 -0.05 -0.04 1.89 1.77 3kh0A1 ILE 817 HG12 0.07 0.05 -0.53 -0.04 1.49 1.03 3kh0A1 ILE 817 HG13 0.03 -0.05 -0.16 -0.04 1.21 0.99 3kh0A1 ILE 817 HG23 0.00 0.01 -0.15 -0.04 0.93 0.74 3kh0A1 ILE 817 HD13 0.04 0.04 -0.17 -0.04 0.88 0.75 3kh0A1 LEU 818 H 0.16 0.14 0.17 -0.55 8.37 8.30 3kh0A1 LEU 818 HA -0.19 0.14 0.69 -0.75 4.35 4.23 3kh0A1 LEU 818 HB2 -0.30 -0.01 0.03 -0.04 1.64 1.31 3kh0A1 LEU 818 HB3 0.02 0.14 0.19 -0.04 1.64 1.95 3kh0A1 LEU 818 HG -0.08 -0.09 -0.34 -0.04 1.64 1.10 3kh0A1 LEU 818 HD13 -0.21 0.03 -0.17 -0.04 0.93 0.54 3kh0A1 LEU 818 HD23 -0.03 0.02 -0.27 -0.04 0.89 0.56 3kh0A1 VAL 819 H -0.07 0.85 0.39 -0.55 8.24 8.86 3kh0A1 VAL 819 HA -0.05 0.10 0.92 -0.75 4.13 4.35 3kh0A1 VAL 819 HB -0.05 0.04 0.10 -0.04 2.12 2.18 3kh0A1 VAL 819 HG13 0.00 -0.00 -0.17 -0.04 0.97 0.76 3kh0A1 VAL 819 HG23 -0.17 0.02 -0.20 -0.04 0.95 0.56 3kh0A1 THR 820 H -0.05 0.10 0.09 -0.55 8.28 7.87 3kh0A1 THR 820 HA -0.15 0.22 0.70 -0.75 4.39 4.41 3kh0A1 THR 820 HB -0.11 0.10 0.06 -0.04 4.32 4.34 3kh0A1 THR 820 HG23 -0.05 0.02 -0.06 -0.04 1.22 1.09 3kh0A1 SER 821 H -0.41 0.59 0.26 -0.55 8.46 8.36 3kh0A1 SER 821 HA -1.01 0.05 0.36 -0.75 4.49 3.13 3kh0A1 SER 821 HB2 -0.41 -0.00 0.08 -0.04 3.95 3.58 3kh0A1 SER 821 HB3 -0.97 0.07 0.08 -0.04 3.93 3.07 3kh0A1 GLN 822 H -0.11 -0.01 -0.39 -0.55 8.47 7.41 3kh0A1 GLN 822 HA 0.03 0.20 0.70 -0.75 4.36 4.54 3kh0A1 GLN 822 HB2 -0.03 -0.03 -0.01 -0.04 2.15 2.03 3kh0A1 GLN 822 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 3kh0A1 GLN 822 HG2 -0.00 0.05 -0.03 -0.04 2.40 2.38 3kh0A1 GLN 822 HG3 -0.04 -0.08 -0.13 -0.04 2.39 2.10 3kh0A1 GLN 822 HE21 -0.02 0.00 0.03 -0.04 6.97 6.94 3kh0A1 GLN 822 HE22 -0.02 0.00 -0.00 -0.04 7.69 7.63 3kh0A1 ASP 823 H -0.04 0.31 -0.20 -0.55 8.40 7.92 3kh0A1 ASP 823 HA -0.00 0.05 0.52 -0.75 4.63 4.44 3kh0A1 ASP 823 HB2 -0.02 0.11 0.16 -0.04 2.71 2.92 3kh0A1 ASP 823 HB3 -0.01 0.07 -0.06 -0.04 2.70 2.65 3kh0A1 LYS 824 H 0.01 0.11 0.22 -0.55 8.42 8.21 3kh0A1 LYS 824 HA 0.04 0.16 0.70 -0.75 4.32 4.46 3kh0A1 LYS 824 HB2 0.02 -0.07 0.07 -0.04 1.87 1.85 3kh0A1 LYS 824 HB3 0.03 0.04 -0.12 -0.04 1.79 1.70 3kh0A1 LYS 824 HG2 0.04 -0.03 -0.33 -0.04 1.46 1.11 3kh0A1 LYS 824 HG3 0.03 0.05 -0.12 -0.04 1.46 1.38 3kh0A1 LYS 824 HD2 0.02 -0.04 0.00 -0.04 1.69 1.63 3kh0A1 LYS 824 HD3 0.03 0.11 -0.03 -0.04 1.68 1.74 3kh0A1 LYS 824 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 3kh0A1 LYS 824 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.97 3kh0A1 ALA 825 H 0.03 0.55 0.11 -0.55 8.40 8.53 3kh0A1 ALA 825 HA 0.00 -0.05 0.33 -0.75 4.34 3.86 3kh0A1 ALA 825 HB3 0.03 0.10 0.06 -0.04 1.41 1.55 3kh0A1 PRO 826 HA 0.03 0.08 0.37 -0.51 4.44 4.42 3kh0A1 PRO 826 HB2 0.02 -0.02 0.06 -0.04 2.28 2.30 3kh0A1 PRO 826 HB3 0.03 0.03 0.07 -0.04 2.02 2.10 3kh0A1 PRO 826 HG2 0.03 0.01 0.08 -0.04 2.03 2.11 3kh0A1 PRO 826 HG3 0.03 0.16 0.11 -0.04 2.03 2.29 3kh0A1 PRO 826 HD2 0.02 -0.05 -0.13 -0.04 3.68 3.48 3kh0A1 PRO 826 HD3 0.03 0.34 0.22 -0.04 3.65 4.20 3kh0A1 ALA 827 H 0.01 0.21 -0.09 -0.55 8.40 7.98 3kh0A1 ALA 827 HA 0.00 0.06 0.39 -0.75 4.34 4.04 3kh0A1 ALA 827 HB3 0.00 0.01 0.10 -0.04 1.41 1.49 3kh0A1 VAL 828 H -0.01 0.36 -0.19 -0.55 8.24 7.85 3kh0A1 VAL 828 HA -0.03 0.07 0.45 -0.75 4.13 3.87 3kh0A1 VAL 828 HB -0.05 0.10 0.02 -0.04 2.12 2.15 3kh0A1 VAL 828 HG13 -0.13 0.00 -0.18 -0.04 0.97 0.62 3kh0A1 VAL 828 HG23 -0.05 0.02 -0.11 -0.04 0.95 0.77 3kh0A1 ILE 829 H -0.01 0.74 0.02 -0.55 8.25 8.45 3kh0A1 ILE 829 HA -0.02 -0.01 0.38 -0.75 4.18 3.78 3kh0A1 ILE 829 HB 0.02 0.09 0.11 -0.04 1.89 2.07 3kh0A1 ILE 829 HG12 0.04 -0.05 -0.16 -0.04 1.49 1.28 3kh0A1 ILE 829 HG13 0.01 -0.03 -0.03 -0.04 1.21 1.13 3kh0A1 ILE 829 HG23 0.02 0.02 -0.13 -0.04 0.93 0.80 3kh0A1 ILE 829 HD13 0.06 0.01 -0.18 -0.04 0.88 0.73 3kh0A1 ARG 830 H -0.00 0.54 -0.19 -0.55 8.46 8.26 3kh0A1 ARG 830 HA -0.02 0.02 0.30 -0.75 4.34 3.89 3kh0A1 ARG 830 HB2 0.00 0.11 0.12 -0.04 1.90 2.08 3kh0A1 ARG 830 HB3 -0.00 -0.03 -0.00 -0.04 1.80 1.72 3kh0A1 ARG 830 HG2 0.01 -0.03 0.03 -0.04 1.67 1.63 3kh0A1 ARG 830 HG3 0.01 0.21 0.05 -0.04 1.67 1.89 3kh0A1 ARG 830 HD2 0.01 0.02 0.00 -0.04 3.22 3.20 3kh0A1 ARG 830 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 3kh0A1 LYS 831 H -0.00 0.35 -0.27 -0.55 8.42 7.95 3kh0A1 LYS 831 HA 0.00 0.02 0.46 -0.75 4.32 4.05 3kh0A1 LYS 831 HB2 0.01 0.13 0.16 -0.04 1.87 2.13 3kh0A1 LYS 831 HB3 0.03 -0.07 0.07 -0.04 1.79 1.78 3kh0A1 LYS 831 HG2 0.02 -0.09 0.03 -0.04 1.46 1.37 3kh0A1 LYS 831 HG3 0.00 0.27 0.14 -0.04 1.46 1.83 3kh0A1 LYS 831 HD2 0.01 0.02 0.11 -0.04 1.69 1.79 3kh0A1 LYS 831 HD3 0.04 0.02 0.16 -0.04 1.68 1.86 3kh0A1 LYS 831 HE2 0.01 -0.12 -0.10 -0.04 2.99 2.73 3kh0A1 LYS 831 HE3 -0.01 -0.08 -0.13 -0.04 2.99 2.73 3kh0A1 ALA 832 H -0.00 0.53 -0.10 -0.55 8.40 8.28 3kh0A1 ALA 832 HA 0.04 0.03 0.35 -0.75 4.34 4.00 3kh0A1 ALA 832 HB3 0.04 0.02 0.02 -0.04 1.41 1.45 3kh0A1 MET 833 H -0.04 0.64 -0.17 -0.55 8.47 8.36 3kh0A1 MET 833 HA -0.06 0.00 0.21 -0.75 4.52 3.92 3kh0A1 MET 833 HB2 -0.06 0.10 0.00 -0.04 2.15 2.16 3kh0A1 MET 833 HB3 -0.09 -0.00 -0.19 -0.04 2.03 1.70 3kh0A1 MET 833 HG2 -0.41 -0.06 -0.12 -0.04 2.63 2.00 3kh0A1 MET 833 HG3 -0.17 0.22 -0.06 -0.04 2.56 2.50 3kh0A1 MET 833 HE3 -0.02 -0.01 -0.23 -0.04 2.10 1.80 3kh0A1 ASP 834 H -0.02 0.51 -0.24 -0.55 8.40 8.11 3kh0A1 ASP 834 HA -0.01 -0.06 0.36 -0.75 4.63 4.17 3kh0A1 ASP 834 HB2 -0.01 0.18 0.20 -0.04 2.71 3.04 3kh0A1 ASP 834 HB3 -0.01 -0.04 -0.01 -0.04 2.70 2.59 3kh0A1 LYS 835 H -0.04 0.48 -0.15 -0.55 8.42 8.16 3kh0A1 LYS 835 HA -0.07 0.03 0.44 -0.75 4.32 3.97 3kh0A1 LYS 835 HB2 -0.14 0.09 0.11 -0.04 1.87 1.88 3kh0A1 LYS 835 HB3 -0.20 -0.05 0.04 -0.04 1.79 1.53 3kh0A1 LYS 835 HG2 -0.05 -0.06 0.03 -0.04 1.46 1.34 3kh0A1 LYS 835 HG3 -0.03 0.07 0.06 -0.04 1.46 1.51 3kh0A1 LYS 835 HD2 -0.06 0.03 0.03 -0.04 1.69 1.65 3kh0A1 LYS 835 HD3 -0.10 -0.07 0.09 -0.04 1.68 1.56 3kh0A1 LYS 835 HE2 -0.09 -0.05 0.08 -0.04 2.99 2.90 3kh0A1 LYS 835 HE3 0.00 -0.13 0.13 -0.04 2.99 2.95 3kh0A1 HIS 836 H 0.01 0.46 -0.22 -0.55 8.41 8.12 3kh0A1 HIS 836 HA -0.02 0.10 0.60 -0.75 4.63 4.56 3kh0A1 HIS 836 HB2 -0.07 0.04 -0.02 -0.04 3.26 3.17 3kh0A1 HIS 836 HB3 -0.04 -0.06 0.06 -0.04 3.20 3.11 3kh0A1 HIS 836 HD2 -0.05 -0.02 -0.16 -0.04 6.97 6.70 3kh0A1 HIS 836 HE1 -0.02 0.21 -0.12 -0.04 7.75 7.77 3kh0A1 ASN 837 H 0.00 0.33 -0.56 -0.55 8.53 7.76 3kh0A1 ASN 837 HA 0.00 0.04 0.33 -0.75 4.76 4.37 3kh0A1 ASN 837 HB2 0.02 0.09 0.07 -0.04 2.88 3.02 3kh0A1 ASN 837 HB3 0.01 -0.10 0.18 -0.04 2.79 2.84 3kh0A1 ASN 837 HD21 0.00 -0.00 -0.04 -0.04 7.03 6.94 3kh0A1 ASN 837 HD22 0.02 -0.01 -0.11 -0.04 7.74 7.59 3kh0A1 LEU 838 H -0.01 0.75 -0.12 -0.55 8.37 8.45 3kh0A1 LEU 838 HA 0.01 0.15 0.70 -0.75 4.35 4.45 3kh0A1 LEU 838 HB2 -0.12 -0.04 0.01 -0.04 1.64 1.45 3kh0A1 LEU 838 HB3 -0.06 -0.07 0.07 -0.04 1.64 1.53 3kh0A1 LEU 838 HG -0.01 0.11 -0.33 -0.04 1.64 1.37 3kh0A1 LEU 838 HD13 -0.28 -0.02 -0.11 -0.04 0.93 0.48 3kh0A1 LEU 838 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 3kh0A1 GLU 839 H -0.00 0.19 -0.45 -0.55 8.60 7.79 3kh0A1 GLU 839 HA -0.01 0.08 0.26 -0.75 4.29 3.87 3kh0A1 GLU 840 H 0.01 0.08 -0.28 -0.55 8.60 7.87 3kh0A1 GLU 840 HA 0.02 0.11 0.48 -0.75 4.29 4.14 3kh0A1 GLU 841 H 0.02 0.49 -0.48 -0.55 8.60 8.08 3kh0A1 GLU 841 HA 0.07 0.13 0.82 -0.75 4.29 4.56 3kh0A1 GLU 841 HB2 0.05 0.14 0.02 -0.04 2.09 2.26 3kh0A1 GLU 841 HB3 0.24 -0.07 0.07 -0.04 1.99 2.20 3kh0A1 GLU 841 HG2 0.09 0.04 -0.16 -0.04 2.34 2.27 3kh0A1 GLU 841 HG3 0.07 -0.06 -0.15 -0.04 2.34 2.15 3kh0A1 GLU 842 H 0.14 0.12 0.13 -0.55 8.60 8.45 3kh0A1 GLU 842 HA 0.06 0.32 0.94 -0.75 4.29 4.85 3kh0A1 GLU 842 HB2 0.08 -0.05 0.06 -0.04 2.09 2.14 3kh0A1 GLU 842 HB3 0.06 -0.06 0.05 -0.04 1.99 2.00 3kh0A1 GLU 842 HG2 0.04 0.01 -0.14 -0.04 2.34 2.22 3kh0A1 GLU 842 HG3 0.03 -0.01 -0.04 -0.04 2.34 2.28 3kh0A1 PRO 843 HA 0.12 0.11 0.36 -0.51 4.44 4.52 3kh0A1 PRO 843 HB2 0.05 0.03 0.03 -0.04 2.28 2.34 3kh0A1 PRO 843 HB3 0.03 0.04 0.02 -0.04 2.02 2.07 3kh0A1 PRO 843 HG2 0.04 0.01 0.08 -0.04 2.03 2.11 3kh0A1 PRO 843 HG3 0.03 0.07 0.06 -0.04 2.03 2.14 3kh0A1 PRO 843 HD2 0.04 0.08 0.22 -0.04 3.68 3.99 3kh0A1 PRO 843 HD3 0.03 0.24 0.16 -0.04 3.65 4.05 3kh0A1 GLU 844 H 0.09 0.10 -0.21 -0.55 8.60 8.03 3kh0A1 GLU 844 HA 0.11 0.11 0.41 -0.75 4.29 4.16 3kh0A1 GLU 844 HB2 0.07 -0.02 -0.01 -0.04 2.09 2.08 3kh0A1 GLU 844 HB3 0.09 0.04 0.01 -0.04 1.99 2.09 3kh0A1 GLU 844 HG2 0.04 0.02 0.01 -0.04 2.34 2.38 3kh0A1 GLU 844 HG3 0.06 0.02 0.03 -0.04 2.34 2.41 3kh0A1 ASP 845 H 0.18 0.26 -0.41 -0.55 8.40 7.88 3kh0A1 ASP 845 HA 0.25 0.13 0.68 -0.75 4.63 4.94 3kh0A1 ASP 845 HB2 0.15 0.13 0.09 -0.04 2.71 3.04 3kh0A1 ASP 845 HB3 -0.04 -0.02 0.15 -0.04 2.70 2.75 3kh0A1 TYR 846 H 0.22 0.41 -0.26 -0.55 8.29 8.10 3kh0A1 TYR 846 HA 0.01 0.19 0.93 -0.75 4.56 4.93 3kh0A1 TYR 846 HB2 0.02 0.02 -0.03 -0.04 3.06 3.03 3kh0A1 TYR 846 HB3 0.01 -0.02 -0.07 -0.04 2.98 2.85 3kh0A1 TYR 846 HD2 0.01 0.04 -0.32 -0.04 7.15 6.83 3kh0A1 TYR 846 HE2 -0.00 -0.02 -0.12 -0.04 6.85 6.67 3kh0A1 GLU 847 H 0.13 0.54 0.31 -0.55 8.60 9.03 3kh0A1 GLU 847 HA 0.07 0.12 0.72 -0.75 4.29 4.45 3kh0A1 GLU 847 HB2 0.02 0.04 0.07 -0.04 2.09 2.17 3kh0A1 GLU 847 HB3 -0.01 0.04 -0.12 -0.04 1.99 1.86 3kh0A1 GLU 847 HG2 -0.01 0.19 -0.08 -0.04 2.34 2.40 3kh0A1 GLU 847 HG3 0.01 -0.04 -0.27 -0.04 2.34 2.00 3kh0A1 LEU 848 H 0.07 0.22 0.20 -0.55 8.37 8.31 3kh0A1 LEU 848 HA 0.11 0.34 0.97 -0.75 4.35 5.02 3kh0A1 LEU 848 HB2 0.08 -0.01 0.13 -0.04 1.64 1.81 3kh0A1 LEU 848 HB3 0.22 -0.01 -0.09 -0.04 1.64 1.72 3kh0A1 LEU 848 HG 0.04 -0.02 -0.15 -0.04 1.64 1.47 3kh0A1 LEU 848 HD13 -0.09 -0.01 -0.11 -0.04 0.93 0.67 3kh0A1 LEU 848 HD23 0.04 0.04 -0.16 -0.04 0.89 0.76 3kh0A1 LEU 849 H 0.15 0.51 0.30 -0.55 8.37 8.78 3kh0A1 LEU 849 HA 0.06 0.23 0.92 -0.75 4.35 4.80 3kh0A1 LEU 849 HB2 0.03 -0.03 0.05 -0.04 1.64 1.65 3kh0A1 LEU 849 HB3 0.00 -0.01 -0.17 -0.04 1.64 1.42 3kh0A1 LEU 849 HG 0.02 0.04 -0.21 -0.04 1.64 1.46 3kh0A1 LEU 849 HD13 0.02 0.01 -0.25 -0.04 0.93 0.66 3kh0A1 LEU 849 HD23 -0.01 -0.01 -0.17 -0.04 0.89 0.67 3kh0A1 GLN 850 H -0.07 0.67 0.29 -0.55 8.47 8.82 3kh0A1 GLN 850 HA -0.88 0.14 0.73 -0.75 4.36 3.60 3kh0A1 GLN 850 HB2 -0.61 -0.02 0.08 -0.04 2.15 1.56 3kh0A1 GLN 850 HB3 -0.25 -0.10 0.18 -0.04 2.02 1.81 3kh0A1 GLN 850 HG2 -0.34 0.02 -0.23 -0.04 2.40 1.80 3kh0A1 GLN 850 HG3 -1.06 0.13 0.05 -0.04 2.39 1.47 3kh0A1 GLN 850 HE21 -0.03 0.41 -0.03 -0.04 6.97 7.28 3kh0A1 GLN 850 HE22 -0.10 0.45 -0.14 -0.04 7.69 7.86 3kh0A1 ILE 851 H -0.23 0.81 0.35 -0.55 8.25 8.63 3kh0A1 ILE 851 HA -0.05 0.08 0.75 -0.75 4.18 4.21 3kh0A1 ILE 851 HB 0.02 -0.02 0.06 -0.04 1.89 1.91 3kh0A1 ILE 851 HG12 0.02 0.02 -0.13 -0.04 1.49 1.36 3kh0A1 ILE 851 HG13 -0.00 -0.00 -0.15 -0.04 1.21 1.01 3kh0A1 ILE 851 HG23 0.02 -0.00 -0.16 -0.04 0.93 0.75 3kh0A1 ILE 851 HD13 0.13 -0.02 -0.30 -0.04 0.88 0.65 3kh0A1 LEU 852 H -0.06 0.36 0.26 -0.55 8.37 8.38 3kh0A1 LEU 852 HA -0.05 0.06 0.62 -0.75 4.35 4.22 3kh0A1 LEU 852 HB2 -0.03 -0.03 -0.07 -0.04 1.64 1.47 3kh0A1 LEU 852 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.56 3kh0A1 LEU 852 HG -0.07 0.04 -0.12 -0.04 1.64 1.46 3kh0A1 LEU 852 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.72 3kh0A1 LEU 852 HD23 -0.06 0.00 -0.03 -0.04 0.89 0.76 3kh0A1 SER 853 H -0.02 0.57 0.22 -0.55 8.46 8.68 3kh0A1 SER 853 HA -0.01 0.16 0.49 -0.75 4.49 4.37 3kh0A1 SER 853 HB2 -0.01 -0.03 0.15 -0.04 3.95 4.02 3kh0A1 SER 853 HB3 -0.01 0.16 -0.16 -0.04 3.93 3.87 3kh0A1 ASP 854 H -0.00 0.17 0.12 -0.55 8.40 8.15 3kh0A1 ASP 854 HA 0.01 0.12 0.37 -0.75 4.63 4.38 3kh0A1 ASP 854 HB2 0.00 -0.03 0.11 -0.04 2.71 2.75 3kh0A1 ASP 854 HB3 0.01 0.05 0.02 -0.04 2.70 2.74 3kh0A1 ASP 855 H -0.00 -0.03 -0.30 -0.55 8.40 7.52 3kh0A1 ASP 855 HA -0.00 0.26 0.81 -0.75 4.63 4.94 3kh0A1 ASP 855 HB2 -0.00 0.03 0.13 -0.04 2.71 2.83 3kh0A1 ASP 855 HB3 -0.00 0.03 -0.09 -0.04 2.70 2.60 3kh0A1 ARG 856 H -0.01 0.21 -0.17 -0.55 8.46 7.93 3kh0A1 ARG 856 HA -0.01 0.22 0.87 -0.75 4.34 4.66 3kh0A1 ARG 856 HB2 -0.02 -0.11 0.01 -0.04 1.90 1.75 3kh0A1 ARG 856 HB3 -0.02 0.06 -0.02 -0.04 1.80 1.79 3kh0A1 ARG 856 HG2 -0.01 0.13 -0.05 -0.04 1.67 1.71 3kh0A1 ARG 856 HG3 -0.01 -0.10 -0.27 -0.04 1.67 1.24 3kh0A1 ARG 856 HD2 -0.01 -0.02 -0.07 -0.04 3.22 3.07 3kh0A1 ARG 856 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.17 3kh0A1 LYS 857 H -0.02 0.29 0.17 -0.55 8.42 8.30 3kh0A1 LYS 857 HA -0.04 0.20 0.98 -0.75 4.32 4.70 3kh0A1 LYS 857 HB2 -0.02 -0.02 -0.05 -0.04 1.87 1.74 3kh0A1 LYS 857 HB3 -0.02 0.01 -0.13 -0.04 1.79 1.61 3kh0A1 LYS 857 HG2 -0.02 0.05 -0.08 -0.04 1.46 1.37 3kh0A1 LYS 857 HG3 -0.01 -0.06 -0.55 -0.04 1.46 0.79 3kh0A1 LYS 857 HD2 -0.01 -0.01 -0.15 -0.04 1.69 1.48 3kh0A1 LYS 857 HD3 -0.01 -0.01 -0.16 -0.04 1.68 1.47 3kh0A1 LYS 857 HE2 0.00 0.03 -0.13 -0.04 2.99 2.85 3kh0A1 LYS 857 HE3 -0.00 0.03 -0.14 -0.04 2.99 2.84 3kh0A1 LEU 858 H -0.06 0.71 0.27 -0.55 8.37 8.74 3kh0A1 LEU 858 HA -0.02 0.14 0.93 -0.75 4.35 4.65 3kh0A1 LEU 858 HB2 -0.04 0.00 0.01 -0.04 1.64 1.58 3kh0A1 LEU 858 HB3 -0.07 -0.04 0.17 -0.04 1.64 1.66 3kh0A1 LEU 858 HG -0.00 -0.01 -0.33 -0.04 1.64 1.26 3kh0A1 LEU 858 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 3kh0A1 LEU 858 HD23 -0.02 0.04 0.01 -0.04 0.89 0.87 3kh0A1 LYS 859 H -0.00 0.17 0.11 -0.55 8.42 8.15 3kh0A1 LYS 859 HA 0.02 0.12 0.68 -0.75 4.32 4.39 3kh0A1 LYS 859 HB2 -0.00 -0.01 0.07 -0.04 1.87 1.88 3kh0A1 LYS 859 HB3 0.01 -0.02 0.08 -0.04 1.79 1.81 3kh0A1 LYS 859 HG2 0.02 0.15 -0.08 -0.04 1.46 1.51 3kh0A1 LYS 859 HG3 -0.00 -0.01 -0.05 -0.04 1.46 1.36 3kh0A1 LYS 859 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 3kh0A1 LYS 859 HD3 0.00 -0.05 -0.14 -0.04 1.68 1.46 3kh0A1 LYS 859 HE2 -0.03 0.02 -0.05 -0.04 2.99 2.89 3kh0A1 LYS 859 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 3kh0A1 ILE 860 H 0.07 0.66 0.35 -0.55 8.25 8.78 3kh0A1 ILE 860 HA 0.06 0.14 0.65 -0.75 4.18 4.28 3kh0A1 ILE 860 HB 0.10 -0.03 0.16 -0.04 1.89 2.07 3kh0A1 ILE 860 HG12 0.19 0.02 -0.12 -0.04 1.49 1.54 3kh0A1 ILE 860 HG13 0.28 -0.07 -0.11 -0.04 1.21 1.27 3kh0A1 ILE 860 HG23 0.06 0.01 -0.12 -0.04 0.93 0.85 3kh0A1 ILE 860 HD13 0.14 0.00 -0.23 -0.04 0.88 0.75 3kh0A1 PRO 861 HA 0.02 0.06 0.43 -0.51 4.44 4.44 3kh0A1 PRO 861 HB2 0.03 -0.10 0.02 -0.04 2.28 2.19 3kh0A1 PRO 861 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 3kh0A1 PRO 861 HG2 0.03 0.03 0.09 -0.04 2.03 2.14 3kh0A1 PRO 861 HG3 0.02 0.09 0.08 -0.04 2.03 2.19 3kh0A1 PRO 861 HD2 0.04 0.02 0.18 -0.04 3.68 3.88 3kh0A1 PRO 861 HD3 0.03 0.39 0.31 -0.04 3.65 4.34 3kh0A1 GLU 862 H 0.03 0.15 0.19 -0.55 8.60 8.42 3kh0A1 GLU 862 HA 0.04 0.12 0.41 -0.75 4.29 4.10 3kh0A1 ASN 863 H 0.03 0.06 -0.28 -0.55 8.53 7.79 3kh0A1 ASN 863 HA 0.03 0.17 0.89 -0.75 4.76 5.10 3kh0A1 ASN 863 HB2 0.03 0.00 -0.09 -0.04 2.88 2.78 3kh0A1 ASN 863 HB3 0.03 0.01 0.11 -0.04 2.79 2.89 3kh0A1 ASN 863 HD21 0.02 -0.00 0.04 -0.04 7.03 7.05 3kh0A1 ASN 863 HD22 0.02 0.01 0.06 -0.04 7.74 7.78 3kh0A1 ALA 864 H 0.04 0.58 -0.12 -0.55 8.40 8.35 3kh0A1 ALA 864 HA 0.04 0.13 0.73 -0.75 4.34 4.49 3kh0A1 ALA 864 HB3 0.05 0.03 0.02 -0.04 1.41 1.46 3kh0A1 ASN 865 H 0.07 0.16 0.13 -0.55 8.53 8.36 3kh0A1 ASN 865 HA 0.08 0.14 0.44 -0.75 4.76 4.67 3kh0A1 ASN 865 HB2 0.11 0.05 0.08 -0.04 2.88 3.09 3kh0A1 ASN 865 HB3 0.19 -0.05 0.14 -0.04 2.79 3.04 3kh0A1 ASN 865 HD21 0.19 0.43 0.15 -0.04 7.03 7.76 3kh0A1 ASN 865 HD22 0.12 -0.03 -0.04 -0.04 7.74 7.75 3kh0A1 VAL 866 H 0.05 0.52 0.29 -0.55 8.24 8.55 3kh0A1 VAL 866 HA 0.05 0.06 0.37 -0.75 4.13 3.86 3kh0A1 VAL 866 HB -0.02 0.02 -0.01 -0.04 2.12 2.06 3kh0A1 VAL 866 HG13 -0.11 0.01 -0.19 -0.04 0.97 0.63 3kh0A1 VAL 866 HG23 -0.01 -0.00 -0.14 -0.04 0.95 0.76 3kh0A1 PHE 867 H 0.12 0.21 -0.09 -0.55 8.34 8.03 3kh0A1 PHE 867 HA -0.21 0.07 0.25 -0.75 4.62 3.96 3kh0A1 PHE 867 HB2 -0.19 0.09 -0.04 -0.04 3.15 2.97 3kh0A1 PHE 867 HB3 -0.42 0.06 0.00 -0.04 3.06 2.66 3kh0A1 PHE 867 HD2 -0.85 0.04 -0.21 -0.04 7.28 6.21 3kh0A1 PHE 867 HE2 -0.17 0.01 -0.25 -0.04 7.38 6.93 3kh0A1 PHE 867 HZ -0.09 -0.01 -0.10 -0.04 7.32 7.09 3kh0A1 TYR 868 H 0.15 0.02 -0.47 -0.55 8.29 7.44 3kh0A1 TYR 868 HA 0.00 0.20 0.74 -0.75 4.56 4.74 3kh0A1 TYR 868 HB2 0.07 -0.03 0.02 -0.04 3.06 3.08 3kh0A1 TYR 868 HB3 0.05 0.01 0.03 -0.04 2.98 3.03 3kh0A1 TYR 868 HD2 0.09 0.02 -0.01 -0.04 7.15 7.21 3kh0A1 TYR 868 HE2 0.10 0.05 -0.00 -0.04 6.85 6.96 3kh0A1 ALA 869 H 0.10 0.37 -0.03 -0.55 8.40 8.30 3kh0A1 ALA 869 HA 0.07 0.05 0.58 -0.75 4.34 4.29 3kh0A1 ALA 869 HB3 0.07 -0.05 0.03 -0.04 1.41 1.42 3kh0A1 MET 870 H 0.01 0.45 -0.17 -0.55 8.47 8.21 3kh0A1 MET 870 HA 0.04 -0.02 0.37 -0.75 4.52 4.16 3kh0A1 MET 870 HB2 0.10 -0.04 -0.06 -0.04 2.15 2.11 3kh0A1 MET 870 HB3 0.15 0.00 -0.02 -0.04 2.03 2.11 3kh0A1 MET 870 HG2 -0.17 0.14 -0.20 -0.04 2.63 2.35 3kh0A1 MET 870 HG3 -0.18 -0.02 -0.63 -0.04 2.56 1.69 3kh0A1 MET 870 HE3 -0.62 0.00 -0.16 -0.04 2.10 1.28 3kh0A1 ASN 871 H -0.04 0.10 0.06 -0.55 8.53 8.11 3kh0A1 ASN 871 HA -0.01 0.11 0.61 -0.75 4.76 4.72 3kh0A1 ASN 871 HB2 -0.03 0.06 0.10 -0.04 2.88 2.97 3kh0A1 ASN 871 HB3 -0.03 0.01 0.16 -0.04 2.79 2.88 3kh0A1 ASN 871 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.98 3kh0A1 ASN 871 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 3kh0A1 SER 872 H -0.03 0.23 0.11 -0.55 8.46 8.22 3kh0A1 SER 872 HA -0.04 0.12 0.31 -0.75 4.49 4.13 3kh0A1 SER 872 HB2 -0.07 -0.00 0.06 -0.04 3.95 3.89 3kh0A1 SER 872 HB3 -0.11 0.12 0.08 -0.04 3.93 3.98 3kh0A1 THR 873 H 0.03 -0.03 -0.25 -0.55 8.28 7.48 3kh0A1 THR 873 HA 0.03 0.22 0.81 -0.75 4.39 4.69 3kh0A1 THR 873 HB -0.00 0.01 0.10 -0.04 4.32 4.38 3kh0A1 THR 873 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 3kh0A1 ALA 874 H 0.06 0.10 -0.31 -0.55 8.40 7.70 3kh0A1 ALA 874 HA -0.00 0.10 0.64 -0.75 4.34 4.32 3kh0A1 ALA 874 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 3kh0A1 ASN 875 H -0.01 0.14 0.17 -0.55 8.53 8.28 3kh0A1 ASN 875 HA -0.03 0.04 0.48 -0.75 4.76 4.50 3kh0A1 ASN 875 HB2 -0.01 0.17 0.19 -0.04 2.88 3.18 3kh0A1 ASN 875 HB3 0.00 -0.04 0.04 -0.04 2.79 2.75 3kh0A1 ASN 875 HD21 -0.02 -0.04 0.04 -0.04 7.03 6.97 3kh0A1 ASN 875 HD22 -0.02 0.06 0.01 -0.04 7.74 7.75 3kh0A1 TYR 876 H 0.11 0.14 0.12 -0.55 8.29 8.11 3kh0A1 TYR 876 HA 0.15 0.15 0.48 -0.75 4.56 4.58 3kh0A1 TYR 876 HB2 0.07 -0.02 0.23 -0.04 3.06 3.30 3kh0A1 TYR 876 HB3 0.17 -0.07 0.26 -0.04 2.98 3.30 3kh0A1 TYR 876 HD2 0.02 0.10 -0.14 -0.04 7.15 7.08 3kh0A1 TYR 876 HE2 -0.04 0.04 -0.04 -0.04 6.85 6.77 3kh0A1 ASP 877 H 0.04 0.55 -0.57 -0.55 8.40 7.87 3kh0A1 ASP 877 HA 0.34 0.21 0.94 -0.75 4.63 5.37 3kh0A1 ASP 877 HB2 0.06 0.05 0.04 -0.04 2.71 2.82 3kh0A1 ASP 877 HB3 0.23 0.02 0.02 -0.04 2.70 2.93 3kh0A1 PHE 878 H 0.46 0.78 0.45 -0.55 8.34 9.48 3kh0A1 PHE 878 HA 0.06 0.17 1.03 -0.75 4.62 5.12 3kh0A1 PHE 878 HB2 0.07 0.01 -0.05 -0.04 3.15 3.15 3kh0A1 PHE 878 HB3 0.04 -0.02 -0.08 -0.04 3.06 2.96 3kh0A1 PHE 878 HD2 0.05 -0.01 -0.45 -0.04 7.28 6.83 3kh0A1 PHE 878 HE2 -0.04 -0.01 -0.17 -0.04 7.38 7.12 3kh0A1 PHE 878 HZ -0.12 0.03 -0.14 -0.04 7.32 7.04 3kh0A1 VAL 879 H 0.14 0.63 0.35 -0.55 8.24 8.81 3kh0A1 VAL 879 HA -0.03 0.17 0.99 -0.75 4.13 4.51 3kh0A1 VAL 879 HB -0.02 -0.02 -0.06 -0.04 2.12 1.98 3kh0A1 VAL 879 HG13 0.02 0.01 -0.02 -0.04 0.97 0.94 3kh0A1 VAL 879 HG23 -0.03 0.01 -0.19 -0.04 0.95 0.69 3kh0A1 LEU 880 H -0.04 0.83 0.28 -0.55 8.37 8.90 3kh0A1 LEU 880 HA 0.07 0.17 0.79 -0.75 4.35 4.63 3kh0A1 LEU 880 HB2 -0.02 -0.06 -0.02 -0.04 1.64 1.50 3kh0A1 LEU 880 HB3 -0.11 0.06 0.16 -0.04 1.64 1.71 3kh0A1 LEU 880 HG -0.02 -0.01 -0.18 -0.04 1.64 1.40 3kh0A1 LEU 880 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 3kh0A1 LEU 880 HD23 -0.21 -0.01 -0.18 -0.04 0.89 0.45 3kh0A1 LYS 881 H 0.11 0.65 0.26 -0.55 8.42 8.88 3kh0A1 LYS 881 HA 0.05 0.10 0.90 -0.75 4.32 4.62 3kh0A1 LYS 881 HB2 0.01 -0.04 -0.21 -0.04 1.87 1.59 3kh0A1 LYS 881 HB3 0.01 -0.01 -0.05 -0.04 1.79 1.70 3kh0A1 LYS 881 HG2 -0.05 0.30 -0.20 -0.04 1.46 1.47 3kh0A1 LYS 881 HG3 -0.02 -0.05 -0.01 -0.04 1.46 1.34 3kh0A1 LYS 881 HD2 -0.01 -0.05 -0.11 -0.04 1.69 1.47 3kh0A1 LYS 881 HD3 -0.03 -0.02 -0.13 -0.04 1.68 1.45 3kh0A1 LYS 881 HE2 -0.04 0.05 -0.05 -0.04 2.99 2.90 3kh0A1 LYS 881 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.86 3kh0A1 LYS 882 H -0.08 0.10 0.15 -0.55 8.42 8.04 3kh0A1 LYS 882 HA -0.70 0.16 0.58 -0.75 4.32 3.60 3kh0A1 LYS 882 HB2 -0.15 -0.07 0.19 -0.04 1.87 1.80 3kh0A1 LYS 882 HB3 -0.21 0.11 0.07 -0.04 1.79 1.73 3kh0A1 ARG 883 H -0.25 0.66 0.30 -0.55 8.46 8.62 3kh0A1 ARG 883 HA -0.22 0.01 0.41 -0.75 4.34 3.79 3kh0A1 ARG 883 HB2 -0.29 0.05 -0.07 -0.04 1.90 1.54 3kh0A1 ARG 883 HB3 -0.78 -0.00 -0.13 -0.04 1.80 0.85 3kh0A1 ARG 883 HG2 -0.17 -0.07 -0.12 -0.04 1.67 1.27 3kh0A1 ARG 883 HG3 -0.10 -0.07 -0.43 -0.04 1.67 1.03 3kh0A1 ARG 883 HD2 0.03 0.27 -0.21 -0.04 3.22 3.26 3kh0A1 ARG 883 HD3 0.04 0.11 -0.08 -0.04 3.22 3.24 3kh0A1 THR 884 H -0.32 0.15 0.11 -0.55 8.28 7.67 3kh0A1 THR 884 HA -0.16 0.10 0.80 -0.75 4.39 4.38 3kh0A1 PHE 885 H 0.05 0.14 0.03 -0.55 8.34 8.01 3kh0A1 PHE 885 HA -0.01 0.23 0.72 -0.75 4.62 4.81 3kh0A1 PHE 885 HB2 -0.02 0.01 0.06 -0.04 3.15 3.16 3kh0A1 PHE 885 HB3 -0.01 0.04 0.05 -0.04 3.06 3.10 3kh0A1 PHE 885 HD2 -0.02 0.01 -0.07 -0.04 7.28 7.16 3kh0A1 PHE 885 HE2 -0.03 -0.00 -0.04 -0.04 7.38 7.27 3kh0A1 PHE 885 HZ -0.02 0.21 0.00 -0.04 7.32 7.48 3kh0A1 LYS 890 HA 0.02 -0.05 0.34 -0.75 4.32 3.88 3kh0A1 VAL 891 H 0.02 0.17 0.02 -0.55 8.24 7.90 3kh0A1 VAL 891 HA 0.01 0.08 0.67 -0.75 4.13 4.13 3kh0A1 VAL 891 HB 0.02 0.01 0.06 -0.04 2.12 2.16 3kh0A1 VAL 891 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 3kh0A1 VAL 891 HG23 0.02 0.01 -0.19 -0.04 0.95 0.75 3kh0A1 LYS 892 H 0.01 0.16 0.02 -0.55 8.42 8.06 3kh0A1 LYS 892 HA 0.00 0.19 0.46 -0.75 4.32 4.22