============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 17 0.840 -38.252 29.953 34.040 -99.200 -91.000 HIS 28 0.900 -42.326 22.750 13.005 -99.200 -91.000 TYR 29 0.840 -44.231 22.395 20.833 -99.200 -91.000 PHE 36 1.000 -34.121 29.279 24.022 -99.200 -91.000 PHE 40 1.000 -30.469 30.817 20.405 -99.200 -91.000 HIS 45 0.900 -23.407 23.519 9.736 -99.200 -91.000 PHE 51 1.000 -37.369 21.616 7.032 -99.200 -91.000 PHE 54 1.000 -40.289 25.785 10.133 -99.200 -91.000 PHE 61 1.000 -24.858 23.231 17.296 -99.200 -91.000 HIS 69 0.900 -27.634 17.483 23.822 -99.200 -91.000 TRP 71 1.040 -29.796 23.164 23.884 -99.200 -91.000 TRP6 71 1.020 -30.239 25.184 25.020 -99.200 -91.000 HIS 74 0.900 -32.776 31.640 14.826 -99.200 -91.000 TYR 77 0.840 -44.494 31.016 11.213 -99.200 -91.000 PHE 80 1.000 -43.070 37.594 13.666 -99.200 -91.000 PHE 90 1.000 -33.923 21.925 25.442 -99.200 -91.000 TYR 103 0.840 -42.611 14.961 28.801 -99.200 -91.000 TRP 106 1.040 -41.375 19.571 21.244 -99.200 -91.000 TRP6 106 1.020 -41.259 21.137 23.016 -99.200 -91.000 PHE 109 1.000 -43.608 19.375 28.678 -99.200 -91.000 HIS 110 0.900 -50.117 15.019 27.233 -99.200 -91.000 PHE 111 1.000 -45.774 22.517 26.866 -99.200 -91.000 PHE 116 1.000 -44.561 33.262 16.600 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qfdJ1 LYS 803 HA 0.06 -0.05 0.11 -0.75 4.32 3.69 2qfdJ1 LYS 803 HB2 0.09 0.03 0.09 -0.04 1.87 2.05 2qfdJ1 LYS 803 HB3 0.06 -0.14 0.15 -0.04 1.79 1.81 2qfdJ1 LYS 803 HG2 0.06 -0.01 0.02 -0.04 1.46 1.49 2qfdJ1 LYS 803 HG3 0.10 0.09 0.03 -0.04 1.46 1.65 2qfdJ1 LYS 803 HD2 0.08 -0.00 0.02 -0.04 1.69 1.75 2qfdJ1 LYS 803 HD3 0.05 -0.04 0.02 -0.04 1.68 1.68 2qfdJ1 LYS 803 HE2 0.05 -0.01 0.00 -0.04 2.99 3.00 2qfdJ1 LYS 803 HE3 0.09 0.04 0.01 -0.04 2.99 3.09 2qfdJ1 GLU 804 H 0.05 0.03 0.07 -0.55 8.60 8.21 2qfdJ1 GLU 804 HA 0.03 0.02 0.35 -0.75 4.29 3.93 2qfdJ1 GLU 804 HB2 0.02 0.02 -0.07 -0.04 2.09 2.02 2qfdJ1 GLU 804 HB3 0.01 -0.03 0.14 -0.04 1.99 2.07 2qfdJ1 GLU 804 HG2 0.01 0.01 0.05 -0.04 2.34 2.38 2qfdJ1 GLU 804 HG3 0.03 -0.01 0.11 -0.04 2.34 2.42 2qfdJ1 ASN 805 H 0.01 0.06 0.19 -0.55 8.53 8.23 2qfdJ1 ASN 805 HA 0.04 0.07 0.53 -0.75 4.76 4.64 2qfdJ1 ASN 805 HB2 0.00 0.05 0.17 -0.04 2.88 3.06 2qfdJ1 ASN 805 HB3 -0.05 -0.02 0.19 -0.04 2.79 2.87 2qfdJ1 ASN 805 HD21 -0.27 -0.04 -0.01 -0.04 7.03 6.66 2qfdJ1 ASN 805 HD22 -0.21 0.01 -0.02 -0.04 7.74 7.48 2qfdJ1 LYS 806 H 0.04 0.06 0.25 -0.55 8.42 8.21 2qfdJ1 LYS 806 HA 0.00 0.11 1.01 -0.75 4.32 4.69 2qfdJ1 LYS 806 HB2 0.10 -0.03 0.01 -0.04 1.87 1.91 2qfdJ1 LYS 806 HB3 0.04 0.06 0.06 -0.04 1.79 1.90 2qfdJ1 LYS 806 HG2 0.05 -0.08 -0.22 -0.04 1.46 1.17 2qfdJ1 LYS 806 HG3 0.11 0.24 -0.17 -0.04 1.46 1.61 2qfdJ1 LYS 806 HD2 0.22 -0.00 -0.14 -0.04 1.69 1.73 2qfdJ1 LYS 806 HD3 0.05 -0.05 -0.24 -0.04 1.68 1.40 2qfdJ1 LYS 806 HE2 0.16 0.00 -0.09 -0.04 2.99 3.02 2qfdJ1 LYS 806 HE3 0.10 -0.10 -0.10 -0.04 2.99 2.85 2qfdJ1 LYS 807 H 0.02 0.52 0.38 -0.55 8.42 8.79 2qfdJ1 LYS 807 HA 0.22 0.14 1.05 -0.75 4.32 4.98 2qfdJ1 LYS 807 HB2 0.14 -0.03 -0.05 -0.04 1.87 1.89 2qfdJ1 LYS 807 HB3 0.07 0.06 0.13 -0.04 1.79 2.00 2qfdJ1 LYS 807 HG2 0.10 0.08 -0.25 -0.04 1.46 1.35 2qfdJ1 LYS 807 HG3 0.28 -0.06 0.03 -0.04 1.46 1.67 2qfdJ1 LYS 807 HD2 0.22 -0.03 -0.05 -0.04 1.69 1.79 2qfdJ1 LYS 807 HD3 0.09 0.03 -0.08 -0.04 1.68 1.68 2qfdJ1 LYS 807 HE2 0.10 0.08 -0.14 -0.04 2.99 2.99 2qfdJ1 LYS 807 HE3 0.17 -0.09 -0.03 -0.04 2.99 3.00 2qfdJ1 LEU 808 H 0.01 0.43 0.31 -0.55 8.37 8.57 2qfdJ1 LEU 808 HA -0.06 0.26 0.96 -0.75 4.35 4.75 2qfdJ1 LEU 808 HB2 -0.30 -0.04 0.06 -0.04 1.64 1.32 2qfdJ1 LEU 808 HB3 -0.38 0.06 -0.13 -0.04 1.64 1.15 2qfdJ1 LEU 808 HG -0.17 -0.07 -0.25 -0.04 1.64 1.10 2qfdJ1 LEU 808 HD13 -0.48 0.01 -0.22 -0.04 0.93 0.20 2qfdJ1 LEU 808 HD23 -0.11 0.04 -0.26 -0.04 0.89 0.52 2qfdJ1 LEU 809 H 0.03 0.65 0.25 -0.55 8.37 8.75 2qfdJ1 LEU 809 HA 0.10 0.29 0.75 -0.75 4.35 4.73 2qfdJ1 LEU 809 HB2 0.02 0.01 -0.09 -0.04 1.64 1.53 2qfdJ1 LEU 809 HB3 0.05 0.03 -0.21 -0.04 1.64 1.47 2qfdJ1 LEU 809 HG 0.02 0.02 -0.16 -0.04 1.64 1.48 2qfdJ1 LEU 809 HD13 0.01 0.00 -0.12 -0.04 0.93 0.79 2qfdJ1 LEU 809 HD23 0.07 0.01 -0.37 -0.04 0.89 0.55 2qfdJ1 CYS 810 H 0.16 0.55 0.20 -0.55 8.50 8.86 2qfdJ1 CYS 810 HA -0.26 0.08 0.44 -0.75 4.58 4.09 2qfdJ1 CYS 810 HB2 0.55 0.02 0.19 -0.04 2.97 3.69 2qfdJ1 CYS 810 HB3 0.20 0.54 0.22 -0.04 2.97 3.89 2qfdJ1 ARG 811 H -0.27 0.47 -0.01 -0.55 8.46 8.10 2qfdJ1 ARG 811 HA -0.11 0.07 0.02 -0.75 4.34 3.57 2qfdJ1 ARG 811 HB2 -0.15 -0.01 -0.28 -0.04 1.90 1.42 2qfdJ1 ARG 811 HB3 -0.42 -0.13 -0.05 -0.04 1.80 1.16 2qfdJ1 ARG 811 HG2 -0.09 -0.02 -0.02 -0.04 1.67 1.51 2qfdJ1 ARG 811 HG3 -0.12 -0.05 -0.11 -0.04 1.67 1.36 2qfdJ1 ARG 811 HD2 -0.09 0.00 -0.09 -0.04 3.22 3.00 2qfdJ1 ARG 811 HD3 -0.08 -0.05 -0.09 -0.04 3.22 2.95 2qfdJ1 LYS 812 H -0.23 -0.03 -0.35 -0.55 8.42 7.25 2qfdJ1 LYS 812 HA -0.10 0.13 0.54 -0.75 4.32 4.14 2qfdJ1 LYS 812 HB2 -0.09 -0.12 0.14 -0.04 1.87 1.76 2qfdJ1 LYS 812 HB3 -0.06 0.03 0.04 -0.04 1.79 1.77 2qfdJ1 LYS 812 HG2 -0.16 0.05 -0.05 -0.04 1.46 1.26 2qfdJ1 LYS 812 HG3 -0.51 -0.03 -0.06 -0.04 1.46 0.83 2qfdJ1 LYS 812 HD2 -0.08 -0.07 0.00 -0.04 1.69 1.50 2qfdJ1 LYS 812 HD3 -0.05 0.04 0.01 -0.04 1.68 1.63 2qfdJ1 LYS 812 HE2 -0.06 0.03 -0.02 -0.04 2.99 2.89 2qfdJ1 LYS 812 HE3 -0.16 0.01 -0.02 -0.04 2.99 2.77 2qfdJ1 CYS 813 H 0.03 0.05 0.01 -0.55 8.50 8.04 2qfdJ1 CYS 813 HA 0.03 0.03 0.37 -0.75 4.58 4.25 2qfdJ1 CYS 813 HB2 0.06 0.03 0.06 -0.04 2.97 3.08 2qfdJ1 CYS 813 HB3 0.06 0.03 0.11 -0.04 2.97 3.13 2qfdJ1 LYS 814 H 0.02 0.12 0.23 -0.55 8.42 8.24 2qfdJ1 LYS 814 HA 0.03 0.24 0.25 -0.75 4.32 4.09 2qfdJ1 LYS 814 HB2 0.02 -0.10 0.14 -0.04 1.87 1.89 2qfdJ1 LYS 814 HB3 0.02 -0.06 0.15 -0.04 1.79 1.85 2qfdJ1 LYS 814 HG2 -0.00 0.15 0.14 -0.04 1.46 1.71 2qfdJ1 LYS 814 HG3 -0.00 -0.10 0.05 -0.04 1.46 1.36 2qfdJ1 LYS 814 HD2 -0.01 -0.13 -0.04 -0.04 1.69 1.46 2qfdJ1 LYS 814 HD3 -0.01 0.27 -0.13 -0.04 1.68 1.76 2qfdJ1 LYS 814 HE2 -0.04 0.11 0.06 -0.04 2.99 3.09 2qfdJ1 LYS 814 HE3 -0.03 -0.13 0.00 -0.04 2.99 2.79 2qfdJ1 ALA 815 H 0.11 1.10 -0.34 -0.55 8.40 8.73 2qfdJ1 ALA 815 HA 0.09 0.05 0.68 -0.75 4.34 4.41 2qfdJ1 ALA 815 HB3 0.13 -0.01 0.07 -0.04 1.41 1.55 2qfdJ1 LEU 816 H 0.11 0.04 0.14 -0.55 8.37 8.12 2qfdJ1 LEU 816 HA 0.11 0.09 0.34 -0.75 4.35 4.13 2qfdJ1 LEU 816 HB2 0.10 -0.01 0.13 -0.04 1.64 1.82 2qfdJ1 LEU 816 HB3 0.09 0.04 -0.08 -0.04 1.64 1.66 2qfdJ1 LEU 816 HG 0.12 0.04 0.02 -0.04 1.64 1.78 2qfdJ1 LEU 816 HD13 0.06 0.00 -0.05 -0.04 0.93 0.90 2qfdJ1 LEU 816 HD23 -0.04 0.07 0.05 -0.04 0.89 0.93 2qfdJ1 ALA 817 H 0.05 -0.08 0.21 -0.55 8.40 8.03 2qfdJ1 ALA 817 HA 0.45 0.12 0.59 -0.75 4.34 4.74 2qfdJ1 ALA 817 HB3 0.04 0.05 -0.06 -0.04 1.41 1.41 2qfdJ1 CYS 818 H -0.10 0.28 0.32 -0.55 8.50 8.45 2qfdJ1 CYS 818 HA -0.32 0.02 0.38 -0.75 4.58 3.91 2qfdJ1 CYS 818 HB2 -0.27 -0.03 0.06 -0.04 2.97 2.69 2qfdJ1 CYS 818 HB3 -0.27 0.33 0.08 -0.04 2.97 3.08 2qfdJ1 TYR 819 H -0.19 0.19 0.16 -0.55 8.29 7.90 2qfdJ1 TYR 819 HA -0.05 0.26 1.07 -0.75 4.56 5.09 2qfdJ1 TYR 819 HB2 -0.01 -0.03 0.11 -0.04 3.06 3.08 2qfdJ1 TYR 819 HB3 -0.01 0.06 0.13 -0.04 2.98 3.12 2qfdJ1 TYR 819 HD2 0.00 0.05 -0.01 -0.04 7.15 7.14 2qfdJ1 TYR 819 HE2 0.03 0.02 -0.04 -0.04 6.85 6.81 2qfdJ1 THR 820 H 0.04 0.42 0.15 -0.55 8.28 8.34 2qfdJ1 THR 820 HA -0.12 0.08 0.30 -0.75 4.39 3.90 2qfdJ1 THR 820 HB -0.25 0.12 0.01 -0.04 4.32 4.16 2qfdJ1 THR 820 HG23 -0.16 0.04 -0.08 -0.04 1.22 0.98 2qfdJ1 ALA 821 H 0.08 0.01 -0.38 -0.55 8.40 7.57 2qfdJ1 ALA 821 HA 0.06 0.14 0.39 -0.75 4.34 4.17 2qfdJ1 ALA 821 HB3 0.06 -0.02 0.08 -0.04 1.41 1.50 2qfdJ1 ASP 822 H 0.03 0.68 -0.47 -0.55 8.40 8.08 2qfdJ1 ASP 822 HA 0.01 0.17 0.91 -0.75 4.63 4.97 2qfdJ1 ASP 822 HB2 -0.07 0.03 0.05 -0.04 2.71 2.68 2qfdJ1 ASP 822 HB3 -0.01 -0.06 0.10 -0.04 2.70 2.69 2qfdJ1 VAL 823 H 0.00 0.50 0.03 -0.55 8.24 8.22 2qfdJ1 VAL 823 HA -0.10 0.29 0.88 -0.75 4.13 4.45 2qfdJ1 VAL 823 HB 0.11 0.07 0.11 -0.04 2.12 2.38 2qfdJ1 VAL 823 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 2qfdJ1 VAL 823 HG23 -0.11 -0.03 -0.16 -0.04 0.95 0.60 2qfdJ1 ARG 824 H -0.12 0.49 0.38 -0.55 8.46 8.66 2qfdJ1 ARG 824 HA -0.08 0.33 0.85 -0.75 4.34 4.69 2qfdJ1 ARG 824 HB2 0.03 -0.08 -0.06 -0.04 1.90 1.76 2qfdJ1 ARG 824 HB3 0.09 -0.07 -0.10 -0.04 1.80 1.68 2qfdJ1 ARG 824 HG2 -0.01 0.03 -0.53 -0.04 1.67 1.13 2qfdJ1 ARG 824 HG3 0.05 -0.09 -0.13 -0.04 1.67 1.46 2qfdJ1 ARG 824 HD2 -0.05 0.04 -0.29 -0.04 3.22 2.88 2qfdJ1 ARG 824 HD3 -0.04 0.17 0.00 -0.04 3.22 3.31 2qfdJ1 VAL 825 H -0.20 0.67 0.22 -0.55 8.24 8.38 2qfdJ1 VAL 825 HA -0.70 0.40 1.09 -0.75 4.13 4.17 2qfdJ1 VAL 825 HB -0.36 -0.08 -0.13 -0.04 2.12 1.51 2qfdJ1 VAL 825 HG13 -0.87 0.02 -0.48 -0.04 0.97 -0.40 2qfdJ1 VAL 825 HG23 -0.57 0.06 -0.35 -0.04 0.95 0.05 2qfdJ1 ILE 826 H -0.49 1.03 0.34 -0.55 8.25 8.58 2qfdJ1 ILE 826 HA -0.32 0.10 0.84 -0.75 4.18 4.04 2qfdJ1 ILE 826 HB -0.57 0.06 0.07 -0.04 1.89 1.41 2qfdJ1 ILE 826 HG12 -1.17 0.00 -0.15 -0.04 1.49 0.14 2qfdJ1 ILE 826 HG13 -1.00 0.00 -0.08 -0.04 1.21 0.09 2qfdJ1 ILE 826 HG23 -0.82 -0.00 -0.22 -0.04 0.93 -0.15 2qfdJ1 ILE 826 HD13 -0.77 -0.02 -0.37 -0.04 0.88 -0.32 2qfdJ1 GLU 827 H -0.12 0.21 0.15 -0.55 8.60 8.29 2qfdJ1 GLU 827 HA -0.01 0.08 0.33 -0.75 4.29 3.93 2qfdJ1 GLU 827 HB2 0.16 0.09 -0.15 -0.04 2.09 2.15 2qfdJ1 GLU 827 HB3 0.09 0.05 0.22 -0.04 1.99 2.31 2qfdJ1 GLU 827 HG2 0.01 -0.08 -0.08 -0.04 2.34 2.15 2qfdJ1 GLU 827 HG3 0.17 0.07 -0.01 -0.04 2.34 2.54 2qfdJ1 GLU 828 H -0.17 0.09 -0.48 -0.55 8.60 7.50 2qfdJ1 GLU 828 HA -0.19 0.03 0.19 -0.75 4.29 3.56 2qfdJ1 GLU 828 HB2 -0.07 0.28 0.10 -0.04 2.09 2.37 2qfdJ1 GLU 828 HB3 -0.08 -0.00 0.04 -0.04 1.99 1.91 2qfdJ1 GLU 828 HG2 -0.07 0.01 -0.06 -0.04 2.34 2.18 2qfdJ1 GLU 828 HG3 -0.05 -0.12 -0.36 -0.04 2.34 1.76 2qfdJ1 CYS 829 H -0.21 0.31 -0.72 -0.55 8.50 7.33 2qfdJ1 CYS 829 HA -0.17 0.21 0.94 -0.75 4.58 4.81 2qfdJ1 CYS 829 HB2 -0.13 -0.08 0.13 -0.04 2.97 2.85 2qfdJ1 CYS 829 HB3 -0.11 0.02 -0.15 -0.04 2.97 2.69 2qfdJ1 HIS 830 H -0.42 0.34 0.02 -0.55 8.41 7.80 2qfdJ1 HIS 830 HA -0.18 0.19 0.94 -0.75 4.63 4.82 2qfdJ1 HIS 830 HB2 -0.47 -0.04 0.11 -0.04 3.26 2.82 2qfdJ1 HIS 830 HB3 -0.42 0.02 -0.09 -0.04 3.20 2.67 2qfdJ1 HIS 830 HD2 -0.10 0.07 -0.17 -0.04 6.97 6.72 2qfdJ1 HIS 830 HE1 0.33 -0.01 -0.10 -0.04 7.75 7.92 2qfdJ1 TYR 831 H -0.17 0.23 0.10 -0.55 8.29 7.91 2qfdJ1 TYR 831 HA -0.46 0.43 1.13 -0.75 4.56 4.90 2qfdJ1 TYR 831 HB2 -1.21 0.02 0.05 -0.04 3.06 1.88 2qfdJ1 TYR 831 HB3 -0.82 0.04 -0.04 -0.04 2.98 2.13 2qfdJ1 TYR 831 HD2 -0.87 0.02 -0.21 -0.04 7.15 6.05 2qfdJ1 TYR 831 HE2 -0.38 0.03 -0.20 -0.04 6.85 6.27 2qfdJ1 THR 832 H -0.28 0.51 0.39 -0.55 8.28 8.36 2qfdJ1 THR 832 HA -0.18 0.24 0.96 -0.75 4.39 4.66 2qfdJ1 THR 832 HB -0.34 -0.04 -0.14 -0.04 4.32 3.76 2qfdJ1 THR 832 HG23 -0.36 -0.01 -0.18 -0.04 1.22 0.63 2qfdJ1 VAL 833 H -0.13 0.25 0.19 -0.55 8.24 8.00 2qfdJ1 VAL 833 HA -0.17 0.31 1.12 -0.75 4.13 4.64 2qfdJ1 VAL 833 HB -0.71 -0.02 0.07 -0.04 2.12 1.42 2qfdJ1 VAL 833 HG13 -0.29 0.09 -0.09 -0.04 0.97 0.64 2qfdJ1 VAL 833 HG23 -0.75 -0.02 -0.31 -0.04 0.95 -0.17 2qfdJ1 LEU 834 H -0.04 0.66 0.29 -0.55 8.37 8.73 2qfdJ1 LEU 834 HA 0.06 0.09 0.56 -0.75 4.35 4.30 2qfdJ1 LEU 834 HB2 0.02 -0.01 0.11 -0.04 1.64 1.72 2qfdJ1 LEU 834 HB3 0.03 -0.16 0.21 -0.04 1.64 1.68 2qfdJ1 LEU 834 HG 0.01 0.20 0.02 -0.04 1.64 1.82 2qfdJ1 LEU 834 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 2qfdJ1 LEU 834 HD23 0.09 -0.01 -0.11 -0.04 0.89 0.82 2qfdJ1 GLY 835 H 0.07 0.07 0.15 -0.55 8.43 8.17 2qfdJ1 GLY 835 HA2 0.07 -0.01 0.45 -0.51 4.01 4.01 2qfdJ1 GLY 835 HA3 0.08 0.07 0.50 -0.51 4.01 4.15 2qfdJ1 ASP 836 H 0.08 0.12 0.20 -0.55 8.40 8.25 2qfdJ1 ASP 836 HA 0.13 0.20 0.62 -0.75 4.63 4.82 2qfdJ1 ASP 836 HB2 0.07 -0.02 0.14 -0.04 2.71 2.85 2qfdJ1 ASP 836 HB3 0.07 0.06 0.06 -0.04 2.70 2.84 2qfdJ1 ALA 837 H 0.09 0.02 0.03 -0.55 8.40 8.00 2qfdJ1 ALA 837 HA 0.08 0.07 0.34 -0.75 4.34 4.08 2qfdJ1 ALA 837 HB3 0.07 0.01 0.05 -0.04 1.41 1.51 2qfdJ1 PHE 838 H 0.27 0.14 -0.29 -0.55 8.34 7.91 2qfdJ1 PHE 838 HA 0.17 0.16 0.37 -0.75 4.62 4.56 2qfdJ1 PHE 838 HB2 0.06 -0.04 0.09 -0.04 3.15 3.22 2qfdJ1 PHE 838 HB3 0.12 0.15 -0.02 -0.04 3.06 3.27 2qfdJ1 PHE 838 HD2 0.11 0.31 0.04 -0.04 7.28 7.70 2qfdJ1 PHE 838 HE2 0.03 -0.03 -0.10 -0.04 7.38 7.24 2qfdJ1 PHE 838 HZ 0.22 -0.04 -0.16 -0.04 7.32 7.30 2qfdJ1 LYS 839 H 0.24 0.21 -0.38 -0.55 8.42 7.94 2qfdJ1 LYS 839 HA 0.58 0.01 0.40 -0.75 4.32 4.56 2qfdJ1 LYS 839 HB2 0.07 0.12 0.22 -0.04 1.87 2.24 2qfdJ1 LYS 839 HB3 0.04 -0.04 0.08 -0.04 1.79 1.83 2qfdJ1 LYS 839 HG2 0.34 -0.02 0.09 -0.04 1.46 1.84 2qfdJ1 LYS 839 HG3 0.23 0.08 0.19 -0.04 1.46 1.92 2qfdJ1 LYS 839 HD2 0.11 -0.08 0.12 -0.04 1.69 1.80 2qfdJ1 LYS 839 HD3 0.14 -0.01 0.06 -0.04 1.68 1.82 2qfdJ1 LYS 839 HE2 0.19 0.04 0.03 -0.04 2.99 3.21 2qfdJ1 LYS 839 HE3 0.16 0.08 -0.09 -0.04 2.99 3.10 2qfdJ1 GLU 840 H 0.03 0.30 -0.09 -0.55 8.60 8.30 2qfdJ1 GLU 840 HA -0.12 0.04 0.38 -0.75 4.29 3.84 2qfdJ1 GLU 840 HB2 -0.00 -0.07 0.11 -0.04 2.09 2.09 2qfdJ1 GLU 840 HB3 0.02 0.10 0.07 -0.04 1.99 2.14 2qfdJ1 GLU 840 HG2 -0.01 0.01 0.12 -0.04 2.34 2.41 2qfdJ1 GLU 840 HG3 -0.04 -0.01 0.10 -0.04 2.34 2.36 2qfdJ1 CYS 841 H 0.00 0.46 -0.94 -0.55 8.50 7.47 2qfdJ1 CYS 841 HA 0.03 0.07 0.94 -0.75 4.58 4.87 2qfdJ1 CYS 841 HB2 0.21 0.25 0.19 -0.04 2.97 3.58 2qfdJ1 CYS 841 HB3 0.42 -0.08 0.13 -0.04 2.97 3.40 2qfdJ1 PHE 842 H -0.18 0.53 0.17 -0.55 8.34 8.30 2qfdJ1 PHE 842 HA -0.56 0.15 1.10 -0.75 4.62 4.56 2qfdJ1 PHE 842 HB2 -0.25 -0.04 -0.00 -0.04 3.15 2.82 2qfdJ1 PHE 842 HB3 -0.29 -0.04 -0.10 -0.04 3.06 2.60 2qfdJ1 PHE 842 HD2 -0.32 0.11 -0.10 -0.04 7.28 6.93 2qfdJ1 PHE 842 HE2 0.08 -0.09 -0.07 -0.04 7.38 7.27 2qfdJ1 PHE 842 HZ 0.19 -0.02 -0.03 -0.04 7.32 7.42 2qfdJ1 VAL 843 H -0.09 0.92 0.17 -0.55 8.24 8.69 2qfdJ1 VAL 843 HA -0.23 0.13 0.99 -0.75 4.13 4.27 2qfdJ1 VAL 843 HB -0.09 0.04 -0.02 -0.04 2.12 2.00 2qfdJ1 VAL 843 HG13 -0.15 -0.02 -0.18 -0.04 0.97 0.59 2qfdJ1 VAL 843 HG23 -0.07 0.01 -0.20 -0.04 0.95 0.65 2qfdJ1 SER 844 H -0.08 0.12 0.09 -0.55 8.46 8.05 2qfdJ1 SER 844 HA 0.26 0.20 0.53 -0.75 4.49 4.73 2qfdJ1 SER 844 HB2 0.11 -0.07 0.02 -0.04 3.95 3.97 2qfdJ1 SER 844 HB3 0.18 -0.01 0.01 -0.04 3.93 4.08 2qfdJ1 ARG 845 H 0.17 0.12 -0.06 -0.55 8.46 8.14 2qfdJ1 ARG 845 HA 0.03 0.10 0.46 -0.75 4.34 4.17 2qfdJ1 ARG 845 HB2 -0.14 0.16 -0.20 -0.04 1.90 1.69 2qfdJ1 ARG 845 HB3 0.00 -0.08 0.02 -0.04 1.80 1.71 2qfdJ1 ARG 845 HG2 -0.15 -0.05 -0.01 -0.04 1.67 1.42 2qfdJ1 ARG 845 HG3 0.08 0.07 -0.08 -0.04 1.67 1.71 2qfdJ1 ARG 845 HD2 -0.02 -0.04 -0.01 -0.04 3.22 3.11 2qfdJ1 ARG 845 HD3 -0.02 0.02 0.05 -0.04 3.22 3.23 2qfdJ1 PRO 846 HA 0.10 -0.04 0.41 -0.51 4.44 4.40 2qfdJ1 PRO 846 HB2 0.04 0.01 0.10 -0.04 2.28 2.39 2qfdJ1 PRO 846 HB3 0.03 0.09 0.08 -0.04 2.02 2.19 2qfdJ1 PRO 846 HG2 0.01 0.04 0.04 -0.04 2.03 2.08 2qfdJ1 PRO 846 HG3 0.02 0.02 0.06 -0.04 2.03 2.09 2qfdJ1 PRO 846 HD2 0.03 0.14 0.08 -0.04 3.68 3.89 2qfdJ1 PRO 846 HD3 0.03 0.08 -0.01 -0.04 3.65 3.72 2qfdJ1 HIS 847 H 0.16 0.20 0.23 -0.55 8.41 8.46 2qfdJ1 HIS 847 HA 0.04 0.13 0.59 -0.75 4.63 4.63 2qfdJ1 HIS 847 HB2 0.09 -0.16 0.18 -0.04 3.26 3.33 2qfdJ1 HIS 847 HB3 0.06 -0.14 0.33 -0.04 3.20 3.41 2qfdJ1 HIS 847 HD2 0.06 0.01 0.08 -0.04 6.97 7.07 2qfdJ1 HIS 847 HE1 0.02 -0.04 0.03 -0.04 7.75 7.71 2qfdJ1 PRO 848 HA 0.29 0.06 0.35 -0.51 4.44 4.63 2qfdJ1 PRO 848 HB2 0.08 0.03 -0.09 -0.04 2.28 2.26 2qfdJ1 PRO 848 HB3 0.12 -0.11 -0.07 -0.04 2.02 1.92 2qfdJ1 PRO 848 HG2 0.02 -0.04 -0.15 -0.04 2.03 1.81 2qfdJ1 PRO 848 HG3 0.04 -0.07 -0.70 -0.04 2.03 1.26 2qfdJ1 PRO 848 HD2 0.04 0.01 0.30 -0.04 3.68 3.98 2qfdJ1 PRO 848 HD3 0.07 0.74 -0.96 -0.04 3.65 3.46 2qfdJ1 LYS 849 H 0.05 0.30 0.08 -0.55 8.42 8.29 2qfdJ1 LYS 849 HA 0.04 0.06 0.38 -0.75 4.32 4.04 2qfdJ1 LYS 849 HB2 0.05 -0.09 -0.29 -0.04 1.87 1.50 2qfdJ1 LYS 849 HB3 0.04 -0.09 0.04 -0.04 1.79 1.74 2qfdJ1 LYS 849 HG2 0.07 -0.08 -0.01 -0.04 1.46 1.40 2qfdJ1 LYS 849 HG3 0.05 0.00 0.10 -0.04 1.46 1.57 2qfdJ1 LYS 849 HD2 0.08 0.53 0.38 -0.04 1.69 2.64 2qfdJ1 LYS 849 HD3 0.09 -0.12 0.01 -0.04 1.68 1.62 2qfdJ1 LYS 849 HE2 0.07 -0.06 0.02 -0.04 2.99 2.97 2qfdJ1 LYS 849 HE3 0.06 -0.01 0.05 -0.04 2.99 3.04 2qfdJ1 PRO 850 HA 0.01 0.00 0.28 -0.51 4.44 4.21 2qfdJ1 PRO 850 HB2 -0.09 -0.08 0.16 -0.04 2.28 2.23 2qfdJ1 PRO 850 HB3 -0.02 -0.01 0.01 -0.04 2.02 1.96 2qfdJ1 PRO 850 HG2 -0.02 -0.02 -0.08 -0.04 2.03 1.86 2qfdJ1 PRO 850 HG3 -0.01 0.16 0.09 -0.04 2.03 2.23 2qfdJ1 PRO 850 HD2 0.00 0.06 0.49 -0.04 3.68 4.19 2qfdJ1 PRO 850 HD3 0.01 0.18 -0.14 -0.04 3.65 3.66 2qfdJ1 LYS 851 H -0.06 0.08 0.14 -0.55 8.42 8.03 2qfdJ1 LYS 851 HA 0.03 0.31 0.96 -0.75 4.32 4.85 2qfdJ1 LYS 851 HB2 0.20 -0.01 0.04 -0.04 1.87 2.06 2qfdJ1 LYS 851 HB3 0.12 -0.19 0.20 -0.04 1.79 1.88 2qfdJ1 LYS 851 HG2 0.04 0.08 0.05 -0.04 1.46 1.60 2qfdJ1 LYS 851 HG3 0.06 0.01 -0.42 -0.04 1.46 1.06 2qfdJ1 LYS 851 HD2 0.08 -0.01 -0.03 -0.04 1.69 1.69 2qfdJ1 LYS 851 HD3 0.05 -0.03 0.02 -0.04 1.68 1.67 2qfdJ1 LYS 851 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 2qfdJ1 LYS 851 HE3 0.04 0.04 -0.06 -0.04 2.99 2.97 2qfdJ1 GLN 852 H 0.08 0.13 0.17 -0.55 8.47 8.30 2qfdJ1 GLN 852 HA -0.00 0.25 0.69 -0.75 4.36 4.54 2qfdJ1 GLN 852 HB2 0.04 0.01 0.07 -0.04 2.15 2.23 2qfdJ1 GLN 852 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 2qfdJ1 GLN 852 HG2 0.03 -0.04 0.12 -0.04 2.40 2.47 2qfdJ1 GLN 852 HG3 0.02 0.04 0.04 -0.04 2.39 2.45 2qfdJ1 GLN 852 HE21 0.00 0.04 -0.03 -0.04 6.97 6.94 2qfdJ1 GLN 852 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 2qfdJ1 PHE 853 H 0.28 0.05 -0.04 -0.55 8.34 8.08 2qfdJ1 PHE 853 HA -0.10 0.02 0.37 -0.75 4.62 4.15 2qfdJ1 PHE 853 HB2 -0.47 0.27 -0.29 -0.04 3.15 2.62 2qfdJ1 PHE 853 HB3 -0.44 0.01 -0.11 -0.04 3.06 2.49 2qfdJ1 PHE 853 HD2 -0.25 -0.07 -0.15 -0.04 7.28 6.76 2qfdJ1 PHE 853 HE2 -0.00 -0.00 -0.06 -0.04 7.38 7.28 2qfdJ1 PHE 853 HZ 0.01 0.02 -0.05 -0.04 7.32 7.26 2qfdJ1 SER 854 H 0.03 1.21 0.20 -0.55 8.46 9.35 2qfdJ1 SER 854 HA 0.04 -0.02 0.29 -0.75 4.49 4.05 2qfdJ1 SER 854 HB2 0.02 0.35 0.74 -0.04 3.95 5.02 2qfdJ1 SER 854 HB3 0.04 -0.04 0.21 -0.04 3.93 4.11 2qfdJ1 SER 855 H 0.07 0.19 0.17 -0.55 8.46 8.34 2qfdJ1 SER 855 HA 0.22 0.00 0.37 -0.75 4.49 4.33 2qfdJ1 SER 855 HB2 0.48 -0.10 -0.02 -0.04 3.95 4.27 2qfdJ1 SER 855 HB3 0.25 0.16 0.40 -0.04 3.93 4.70 2qfdJ1 PHE 856 H -0.14 0.27 0.18 -0.55 8.34 8.10 2qfdJ1 PHE 856 HA 0.07 0.16 0.64 -0.75 4.62 4.74 2qfdJ1 PHE 856 HB2 0.04 -0.01 -0.11 -0.04 3.15 3.02 2qfdJ1 PHE 856 HB3 0.26 0.03 -0.13 -0.04 3.06 3.18 2qfdJ1 PHE 856 HD2 -0.07 -0.07 -0.44 -0.04 7.28 6.65 2qfdJ1 PHE 856 HE2 -0.37 0.03 -0.23 -0.04 7.38 6.77 2qfdJ1 PHE 856 HZ -0.55 0.03 -0.17 -0.04 7.32 6.59 2qfdJ1 GLU 857 H 0.19 0.42 0.20 -0.55 8.60 8.87 2qfdJ1 GLU 857 HA -0.20 0.25 1.06 -0.75 4.29 4.65 2qfdJ1 GLU 857 HB2 -0.01 -0.00 -0.04 -0.04 2.09 1.99 2qfdJ1 GLU 857 HB3 0.03 -0.00 0.15 -0.04 1.99 2.12 2qfdJ1 GLU 857 HG2 -0.02 0.17 -0.27 -0.04 2.34 2.17 2qfdJ1 GLU 857 HG3 -0.05 0.03 0.00 -0.04 2.34 2.28 2qfdJ1 LYS 858 H -0.32 0.17 0.14 -0.55 8.42 7.86 2qfdJ1 LYS 858 HA -0.02 0.13 0.57 -0.75 4.32 4.24 2qfdJ1 LYS 858 HB2 -0.50 -0.01 0.04 -0.04 1.87 1.36 2qfdJ1 LYS 858 HB3 -0.20 -0.08 0.06 -0.04 1.79 1.53 2qfdJ1 LYS 858 HG2 -0.00 -0.03 -0.20 -0.04 1.46 1.19 2qfdJ1 LYS 858 HG3 -0.02 0.05 -0.01 -0.04 1.46 1.44 2qfdJ1 LYS 858 HD2 -0.03 -0.04 -0.11 -0.04 1.69 1.47 2qfdJ1 LYS 858 HD3 0.03 0.01 -0.11 -0.04 1.68 1.57 2qfdJ1 LYS 858 HE2 -0.03 0.02 -0.09 -0.04 2.99 2.85 2qfdJ1 LYS 858 HE3 -0.53 -0.04 -0.06 -0.04 2.99 2.32 2qfdJ1 ARG 859 H 0.08 0.73 0.43 -0.55 8.46 9.15 2qfdJ1 ARG 859 HA 0.03 0.21 0.86 -0.75 4.34 4.69 2qfdJ1 ARG 859 HB2 0.09 -0.06 -0.05 -0.04 1.90 1.84 2qfdJ1 ARG 859 HB3 0.02 -0.01 -0.05 -0.04 1.80 1.72 2qfdJ1 ARG 859 HG2 0.14 -0.00 -0.17 -0.04 1.67 1.60 2qfdJ1 ARG 859 HG3 0.10 -0.00 -0.29 -0.04 1.67 1.44 2qfdJ1 ARG 859 HD2 0.04 0.11 -0.30 -0.04 3.22 3.03 2qfdJ1 ARG 859 HD3 0.07 -0.00 -0.20 -0.04 3.22 3.05 2qfdJ1 ALA 860 H 0.12 0.33 0.33 -0.55 8.40 8.63 2qfdJ1 ALA 860 HA 0.14 0.02 0.39 -0.75 4.34 4.14 2qfdJ1 ALA 860 HB3 0.14 0.08 -0.16 -0.04 1.41 1.42 2qfdJ1 LYS 861 H 0.12 0.22 0.13 -0.55 8.42 8.34 2qfdJ1 LYS 861 HA -0.00 0.13 0.80 -0.75 4.32 4.49 2qfdJ1 LYS 861 HB2 0.14 0.02 0.10 -0.04 1.87 2.09 2qfdJ1 LYS 861 HB3 -0.51 0.07 0.10 -0.04 1.79 1.41 2qfdJ1 LYS 861 HG2 -0.05 0.11 0.13 -0.04 1.46 1.61 2qfdJ1 LYS 861 HG3 -0.00 -0.10 0.08 -0.04 1.46 1.39 2qfdJ1 LYS 861 HD2 -0.01 0.01 0.05 -0.04 1.69 1.70 2qfdJ1 LYS 861 HD3 -0.12 0.02 0.06 -0.04 1.68 1.60 2qfdJ1 LYS 861 HE2 0.02 -0.00 0.04 -0.04 2.99 3.00 2qfdJ1 LYS 861 HE3 0.00 0.01 0.03 -0.04 2.99 3.00 2qfdJ1 ILE 862 H -0.21 0.38 -0.20 -0.55 8.25 7.67 2qfdJ1 ILE 862 HA 0.20 0.23 0.73 -0.75 4.18 4.58 2qfdJ1 ILE 862 HB 0.08 -0.15 -0.24 -0.04 1.89 1.54 2qfdJ1 ILE 862 HG12 0.24 0.08 -0.33 -0.04 1.49 1.44 2qfdJ1 ILE 862 HG13 0.10 -0.18 -0.70 -0.04 1.21 0.40 2qfdJ1 ILE 862 HG23 0.19 0.01 -0.29 -0.04 0.93 0.79 2qfdJ1 ILE 862 HD13 -0.21 0.01 -0.25 -0.04 0.88 0.39 2qfdJ1 PHE 863 H 0.22 0.44 0.10 -0.55 8.34 8.55 2qfdJ1 PHE 863 HA -0.24 0.11 0.89 -0.75 4.62 4.63 2qfdJ1 PHE 863 HB2 -0.14 0.17 -0.00 -0.04 3.15 3.14 2qfdJ1 PHE 863 HB3 -0.16 -0.06 -0.06 -0.04 3.06 2.73 2qfdJ1 PHE 863 HD2 -0.05 0.26 -0.20 -0.04 7.28 7.25 2qfdJ1 PHE 863 HE2 -0.06 -0.01 -0.12 -0.04 7.38 7.15 2qfdJ1 PHE 863 HZ -0.14 -0.02 -0.04 -0.04 7.32 7.08 2qfdJ1 CYS 864 H -0.44 0.20 0.17 -0.55 8.50 7.88 2qfdJ1 CYS 864 HA -1.65 0.06 0.56 -0.75 4.58 2.80 2qfdJ1 CYS 864 HB2 -0.26 -0.07 0.26 -0.04 2.97 2.86 2qfdJ1 CYS 864 HB3 -0.14 0.34 0.32 -0.04 2.97 3.45 2qfdJ1 ALA 865 H -0.40 0.61 0.38 -0.55 8.40 8.45 2qfdJ1 ALA 865 HA -0.17 0.01 0.24 -0.75 4.34 3.67 2qfdJ1 ALA 865 HB3 -0.11 -0.08 -0.23 -0.04 1.41 0.96 2qfdJ1 ARG 866 H -0.03 0.08 0.06 -0.55 8.46 8.01 2qfdJ1 ARG 866 HA -0.02 -0.06 0.35 -0.75 4.34 3.86 2qfdJ1 ARG 866 HB2 0.03 -0.02 0.05 -0.04 1.90 1.92 2qfdJ1 ARG 866 HB3 0.02 0.05 0.04 -0.04 1.80 1.86 2qfdJ1 ARG 866 HG2 0.03 0.00 0.09 -0.04 1.67 1.76 2qfdJ1 ARG 866 HG3 0.07 0.02 0.13 -0.04 1.67 1.85 2qfdJ1 ARG 866 HD2 0.04 -0.01 0.03 -0.04 3.22 3.24 2qfdJ1 ARG 866 HD3 0.08 -0.02 0.04 -0.04 3.22 3.28 2qfdJ1 GLN 867 H -0.02 0.02 0.18 -0.55 8.47 8.10 2qfdJ1 GLN 867 HA -0.03 0.10 0.47 -0.75 4.36 4.14 2qfdJ1 GLN 867 HB2 -0.02 -0.05 0.08 -0.04 2.15 2.12 2qfdJ1 GLN 867 HB3 -0.03 0.07 0.13 -0.04 2.02 2.14 2qfdJ1 GLN 867 HG2 -0.02 -0.04 0.14 -0.04 2.40 2.45 2qfdJ1 GLN 867 HG3 -0.01 0.00 -0.05 -0.04 2.39 2.29 2qfdJ1 GLN 867 HE21 -0.02 -0.00 0.01 -0.04 6.97 6.92 2qfdJ1 GLN 867 HE22 -0.03 0.01 0.03 -0.04 7.69 7.66 2qfdJ1 ASN 868 H -0.02 0.12 0.13 -0.55 8.53 8.22 2qfdJ1 ASN 868 HA -0.00 -0.01 0.32 -0.75 4.76 4.31 2qfdJ1 ASN 868 HB2 0.01 0.29 0.41 -0.04 2.88 3.54 2qfdJ1 ASN 868 HB3 0.00 -0.05 0.19 -0.04 2.79 2.90 2qfdJ1 ASN 868 HD21 -0.00 -0.06 -0.12 -0.04 7.03 6.81 2qfdJ1 ASN 868 HD22 0.00 0.17 -0.08 -0.04 7.74 7.79 2qfdJ1 CYS 869 H -0.00 0.20 -0.27 -0.55 8.50 7.88 2qfdJ1 CYS 869 HA 0.04 0.04 0.46 -0.75 4.58 4.36 2qfdJ1 CYS 869 HB2 0.03 0.16 -0.01 -0.04 2.97 3.11 2qfdJ1 CYS 869 HB3 0.04 0.11 -0.06 -0.04 2.97 3.02 2qfdJ1 SER 870 H 0.04 0.15 0.01 -0.55 8.46 8.11 2qfdJ1 SER 870 HA 0.02 0.30 0.64 -0.75 4.49 4.70 2qfdJ1 SER 870 HB2 0.01 -0.03 0.16 -0.04 3.95 4.05 2qfdJ1 SER 870 HB3 -0.07 0.05 0.16 -0.04 3.93 4.02 2qfdJ1 HIS 871 H 0.16 0.41 -0.58 -0.55 8.41 7.85 2qfdJ1 HIS 871 HA 0.10 0.03 0.44 -0.75 4.63 4.44 2qfdJ1 HIS 871 HB2 0.09 -0.04 0.05 -0.04 3.26 3.31 2qfdJ1 HIS 871 HB3 0.21 0.01 0.11 -0.04 3.20 3.49 2qfdJ1 HIS 871 HD2 0.00 0.09 -0.03 -0.04 6.97 6.99 2qfdJ1 HIS 871 HE1 0.00 0.01 -0.01 -0.04 7.75 7.72 2qfdJ1 ASP 872 H -0.18 0.11 0.22 -0.55 8.40 8.01 2qfdJ1 ASP 872 HA -0.49 0.13 0.52 -0.75 4.63 4.04 2qfdJ1 ASP 872 HB2 -0.12 0.03 0.19 -0.04 2.71 2.76 2qfdJ1 ASP 872 HB3 -0.21 -0.04 0.24 -0.04 2.70 2.65 2qfdJ1 TRP 873 H -0.05 0.38 0.45 -0.55 7.97 8.21 2qfdJ1 TRP 873 HA -0.19 0.08 0.54 -0.75 4.62 4.30 2qfdJ1 TRP 873 HB2 0.01 -0.01 -0.19 -0.04 3.23 3.00 2qfdJ1 TRP 873 HB3 0.24 -0.08 -0.11 -0.04 3.23 3.24 2qfdJ1 TRP 873 HD1 -0.19 -0.02 -0.23 -0.04 7.22 6.74 2qfdJ1 TRP 873 HE1 -0.03 -0.09 0.08 -0.04 10.20 10.11 2qfdJ1 TRP 873 HE3 0.34 -0.06 -0.18 -0.04 7.59 7.65 2qfdJ1 TRP 873 HZ2 0.16 0.01 0.10 -0.04 7.44 7.67 2qfdJ1 TRP 873 HZ3 0.26 0.02 -0.14 -0.04 7.13 7.22 2qfdJ1 TRP 873 HH2 0.27 0.09 0.10 -0.04 7.19 7.61 2qfdJ1 GLY 874 H -0.06 0.34 0.05 -0.55 8.43 8.21 2qfdJ1 GLY 874 HA2 0.06 0.04 0.30 -0.51 4.01 3.90 2qfdJ1 GLY 874 HA3 0.14 0.18 0.69 -0.51 4.01 4.51 2qfdJ1 ILE 875 H 0.07 0.55 0.22 -0.55 8.25 8.55 2qfdJ1 ILE 875 HA 0.04 0.01 0.83 -0.75 4.18 4.31 2qfdJ1 ILE 875 HB 0.07 0.03 0.05 -0.04 1.89 2.00 2qfdJ1 ILE 875 HG12 0.12 0.09 0.01 -0.04 1.49 1.66 2qfdJ1 ILE 875 HG13 0.08 -0.05 -0.31 -0.04 1.21 0.88 2qfdJ1 ILE 875 HG23 0.06 -0.03 -0.27 -0.04 0.93 0.65 2qfdJ1 ILE 875 HD13 0.15 -0.01 -0.14 -0.04 0.88 0.84 2qfdJ1 HIS 876 H 0.17 0.93 0.40 -0.55 8.41 9.37 2qfdJ1 HIS 876 HA 0.03 0.10 0.99 -0.75 4.63 4.99 2qfdJ1 HIS 876 HB2 0.14 -0.00 -0.11 -0.04 3.26 3.24 2qfdJ1 HIS 876 HB3 0.10 -0.11 0.01 -0.04 3.20 3.16 2qfdJ1 HIS 876 HD2 0.45 -0.01 -0.13 -0.04 6.97 7.23 2qfdJ1 HIS 876 HE1 0.11 0.09 -0.66 -0.04 7.75 7.25 2qfdJ1 VAL 877 H 0.03 1.02 0.37 -0.55 8.24 9.10 2qfdJ1 VAL 877 HA 0.17 0.14 0.90 -0.75 4.13 4.60 2qfdJ1 VAL 877 HB 0.33 -0.01 -0.13 -0.04 2.12 2.27 2qfdJ1 VAL 877 HG13 0.21 -0.06 -0.45 -0.04 0.97 0.63 2qfdJ1 VAL 877 HG23 -0.15 -0.02 -0.28 -0.04 0.95 0.46 2qfdJ1 LYS 878 H 0.16 0.57 0.25 -0.55 8.42 8.85 2qfdJ1 LYS 878 HA 0.17 0.09 1.10 -0.75 4.32 4.93 2qfdJ1 LYS 878 HB2 0.09 -0.03 0.15 -0.04 1.87 2.04 2qfdJ1 LYS 878 HB3 0.09 0.11 -0.06 -0.04 1.79 1.89 2qfdJ1 LYS 878 HG2 0.11 0.02 -0.07 -0.04 1.46 1.48 2qfdJ1 LYS 878 HG3 0.09 -0.06 -0.15 -0.04 1.46 1.30 2qfdJ1 LYS 878 HD2 0.04 -0.04 -0.06 -0.04 1.69 1.59 2qfdJ1 LYS 878 HD3 0.04 -0.03 -0.05 -0.04 1.68 1.60 2qfdJ1 LYS 878 HE2 0.02 -0.07 -0.04 -0.04 2.99 2.86 2qfdJ1 LYS 878 HE3 0.04 0.02 -0.11 -0.04 2.99 2.89 2qfdJ1 TYR 879 H 0.23 0.26 0.06 -0.55 8.29 8.29 2qfdJ1 TYR 879 HA 0.11 0.10 0.88 -0.75 4.56 4.90 2qfdJ1 TYR 879 HB2 -0.23 -0.04 -0.12 -0.04 3.06 2.63 2qfdJ1 TYR 879 HB3 -0.10 -0.03 -0.03 -0.04 2.98 2.78 2qfdJ1 TYR 879 HD2 0.02 0.05 -0.09 -0.04 7.15 7.09 2qfdJ1 TYR 879 HE2 0.19 0.02 -0.03 -0.04 6.85 6.99 2qfdJ1 LYS 880 H -0.26 0.21 0.16 -0.55 8.42 7.98 2qfdJ1 LYS 880 HA -0.19 0.03 0.36 -0.75 4.32 3.76 2qfdJ1 LYS 880 HB2 -0.19 0.00 -0.10 -0.04 1.87 1.55 2qfdJ1 LYS 880 HB3 -0.15 0.01 0.14 -0.04 1.79 1.76 2qfdJ1 LYS 880 HG2 -0.31 0.03 0.07 -0.04 1.46 1.21 2qfdJ1 LYS 880 HG3 -1.45 -0.00 -0.00 -0.04 1.46 -0.04 2qfdJ1 LYS 880 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.56 2qfdJ1 LYS 880 HD3 -0.04 0.01 0.01 -0.04 1.68 1.62 2qfdJ1 LYS 880 HE2 -0.03 0.01 0.02 -0.04 2.99 2.96 2qfdJ1 LYS 880 HE3 0.06 -0.00 0.01 -0.04 2.99 3.02 2qfdJ1 THR 881 H -0.11 -0.02 0.31 -0.55 8.28 7.92 2qfdJ1 THR 881 HA -0.14 0.14 0.75 -0.75 4.39 4.38 2qfdJ1 THR 881 HB -1.09 -0.08 0.19 -0.04 4.32 3.30 2qfdJ1 THR 881 HG23 -0.26 -0.00 -0.03 -0.04 1.22 0.89 2qfdJ1 PHE 882 H -0.44 -0.05 0.18 -0.55 8.34 7.49 2qfdJ1 PHE 882 HA 0.08 0.06 0.38 -0.75 4.62 4.39 2qfdJ1 PHE 882 HB2 0.16 -0.02 -0.12 -0.04 3.15 3.13 2qfdJ1 PHE 882 HB3 0.14 -0.01 0.09 -0.04 3.06 3.24 2qfdJ1 PHE 882 HD2 0.17 0.07 0.07 -0.04 7.28 7.56 2qfdJ1 PHE 882 HE2 0.12 0.08 0.05 -0.04 7.38 7.60 2qfdJ1 PHE 882 HZ 0.02 0.01 0.08 -0.04 7.32 7.40 2qfdJ1 GLU 883 H 0.27 0.19 0.16 -0.55 8.60 8.67 2qfdJ1 GLU 883 HA 0.20 0.06 1.19 -0.75 4.29 4.99 2qfdJ1 GLU 883 HB2 0.23 0.05 -0.01 -0.04 2.09 2.32 2qfdJ1 GLU 883 HB3 0.14 0.03 -0.00 -0.04 1.99 2.12 2qfdJ1 GLU 883 HG2 0.16 -0.05 0.14 -0.04 2.34 2.54 2qfdJ1 GLU 883 HG3 0.24 -0.01 0.20 -0.04 2.34 2.74 2qfdJ1 ILE 884 H 0.04 0.24 0.17 -0.55 8.25 8.16 2qfdJ1 ILE 884 HA -0.05 0.24 1.02 -0.75 4.18 4.64 2qfdJ1 ILE 884 HB -0.18 0.09 0.09 -0.04 1.89 1.85 2qfdJ1 ILE 884 HG12 -0.33 0.02 -0.43 -0.04 1.49 0.71 2qfdJ1 ILE 884 HG13 -0.50 -0.01 -0.19 -0.04 1.21 0.46 2qfdJ1 ILE 884 HG23 -0.04 -0.02 -0.28 -0.04 0.93 0.55 2qfdJ1 ILE 884 HD13 -0.19 -0.00 -0.17 -0.04 0.88 0.48 2qfdJ1 PRO 885 HA -0.45 0.09 0.83 -0.51 4.44 4.40 2qfdJ1 PRO 885 HB2 -0.27 0.03 -0.06 -0.04 2.28 1.93 2qfdJ1 PRO 885 HB3 -0.66 0.03 0.02 -0.04 2.02 1.36 2qfdJ1 PRO 885 HG2 -0.02 -0.14 0.23 -0.04 2.03 2.06 2qfdJ1 PRO 885 HG3 -0.00 0.11 0.08 -0.04 2.03 2.18 2qfdJ1 PRO 885 HD2 -0.11 0.10 0.28 -0.04 3.68 3.91 2qfdJ1 PRO 885 HD3 -0.15 0.18 0.18 -0.04 3.65 3.82 2qfdJ1 VAL 886 H -0.09 0.86 0.33 -0.55 8.24 8.80 2qfdJ1 VAL 886 HA -0.10 0.38 1.04 -0.75 4.13 4.69 2qfdJ1 VAL 886 HB 0.01 -0.05 0.07 -0.04 2.12 2.11 2qfdJ1 VAL 886 HG13 0.06 -0.00 -0.13 -0.04 0.97 0.85 2qfdJ1 VAL 886 HG23 -0.34 -0.01 -0.37 -0.04 0.95 0.18 2qfdJ1 ILE 887 H 0.04 0.33 0.12 -0.55 8.25 8.20 2qfdJ1 ILE 887 HA 0.25 0.10 0.52 -0.75 4.18 4.31 2qfdJ1 ILE 887 HB 0.20 0.08 -0.12 -0.04 1.89 2.02 2qfdJ1 ILE 887 HG12 0.01 0.16 -0.05 -0.04 1.49 1.56 2qfdJ1 ILE 887 HG13 0.39 -0.07 -0.25 -0.04 1.21 1.24 2qfdJ1 ILE 887 HG23 0.26 -0.01 -0.19 -0.04 0.93 0.95 2qfdJ1 ILE 887 HD13 -0.33 -0.01 -0.26 -0.04 0.88 0.23 2qfdJ1 LYS 888 H 0.34 0.69 0.35 -0.55 8.42 9.25 2qfdJ1 LYS 888 HA 0.47 0.10 0.84 -0.75 4.32 4.97 2qfdJ1 LYS 888 HB2 0.14 0.15 0.16 -0.04 1.87 2.28 2qfdJ1 LYS 888 HB3 0.12 -0.14 0.06 -0.04 1.79 1.79 2qfdJ1 LYS 888 HG2 0.21 -0.01 0.01 -0.04 1.46 1.63 2qfdJ1 LYS 888 HG3 0.17 0.04 0.06 -0.04 1.46 1.69 2qfdJ1 LYS 888 HD2 0.09 -0.04 0.01 -0.04 1.69 1.71 2qfdJ1 LYS 888 HD3 0.10 -0.01 -0.02 -0.04 1.68 1.71 2qfdJ1 LYS 888 HE2 0.03 -0.00 -0.19 -0.04 2.99 2.78 2qfdJ1 LYS 888 HE3 0.03 0.01 -0.05 -0.04 2.99 2.93 2qfdJ1 ILE 889 H -0.33 0.13 0.08 -0.55 8.25 7.58 2qfdJ1 ILE 889 HA -0.49 0.14 0.29 -0.75 4.18 3.37 2qfdJ1 ILE 889 HB -3.31 0.03 -0.04 -0.04 1.89 -1.47 2qfdJ1 ILE 889 HG12 -0.77 -0.03 -0.19 -0.04 1.49 0.46 2qfdJ1 ILE 889 HG13 -0.44 0.06 -0.17 -0.04 1.21 0.62 2qfdJ1 ILE 889 HG23 -0.58 0.00 -0.47 -0.04 0.93 -0.16 2qfdJ1 ILE 889 HD13 -0.89 0.02 -0.10 -0.04 0.88 -0.13 2qfdJ1 GLU 890 H -0.09 0.04 -0.27 -0.55 8.60 7.74 2qfdJ1 GLU 890 HA -0.08 0.38 0.54 -0.75 4.29 4.38 2qfdJ1 GLU 890 HB2 -0.04 0.03 0.17 -0.04 2.09 2.21 2qfdJ1 GLU 890 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.96 2qfdJ1 GLU 890 HG2 0.01 0.01 0.02 -0.04 2.34 2.33 2qfdJ1 GLU 890 HG3 -0.02 0.05 0.17 -0.04 2.34 2.49 2qfdJ1 SER 891 H 0.03 0.26 -0.64 -0.55 8.46 7.56 2qfdJ1 SER 891 HA 0.06 0.13 0.73 -0.75 4.49 4.66 2qfdJ1 SER 891 HB2 -0.37 0.13 0.14 -0.04 3.95 3.80 2qfdJ1 SER 891 HB3 -0.29 -0.09 0.10 -0.04 3.93 3.62 2qfdJ1 PHE 892 H -0.03 0.36 -0.38 -0.55 8.34 7.74 2qfdJ1 PHE 892 HA -0.15 0.14 0.78 -0.75 4.62 4.62 2qfdJ1 PHE 892 HB2 -0.28 0.00 -0.11 -0.04 3.15 2.73 2qfdJ1 PHE 892 HB3 -0.23 -0.15 -0.01 -0.04 3.06 2.63 2qfdJ1 PHE 892 HD2 -0.35 0.02 -0.38 -0.04 7.28 6.53 2qfdJ1 PHE 892 HE2 -1.01 0.01 -0.09 -0.04 7.38 6.25 2qfdJ1 PHE 892 HZ -0.88 -0.07 -0.11 -0.04 7.32 6.22 2qfdJ1 VAL 893 H 0.07 0.31 0.15 -0.55 8.24 8.22 2qfdJ1 VAL 893 HA -0.10 0.19 0.78 -0.75 4.13 4.25 2qfdJ1 VAL 893 HB -0.03 -0.05 -0.01 -0.04 2.12 1.99 2qfdJ1 VAL 893 HG13 -0.08 -0.01 -0.20 -0.04 0.97 0.63 2qfdJ1 VAL 893 HG23 -0.07 0.01 -0.30 -0.04 0.95 0.56 2qfdJ1 VAL 894 H -0.18 0.43 0.26 -0.55 8.24 8.20 2qfdJ1 VAL 894 HA -0.09 0.44 1.10 -0.75 4.13 4.82 2qfdJ1 VAL 894 HB -0.27 -0.03 0.02 -0.04 2.12 1.80 2qfdJ1 VAL 894 HG13 -0.42 -0.02 0.11 -0.04 0.97 0.60 2qfdJ1 VAL 894 HG23 -0.19 -0.03 -0.20 -0.04 0.95 0.50 2qfdJ1 GLU 895 H -0.03 0.50 0.37 -0.55 8.60 8.89 2qfdJ1 GLU 895 HA -0.05 0.44 1.02 -0.75 4.29 4.95 2qfdJ1 GLU 895 HB2 -0.03 0.07 -0.18 -0.04 2.09 1.90 2qfdJ1 GLU 895 HB3 -0.01 -0.03 -0.00 -0.04 1.99 1.91 2qfdJ1 GLU 895 HG2 -0.01 -0.17 -0.57 -0.04 2.34 1.56 2qfdJ1 GLU 895 HG3 -0.02 0.03 -0.37 -0.04 2.34 1.94 2qfdJ1 ASP 896 H -0.03 0.64 0.12 -0.55 8.40 8.58 2qfdJ1 ASP 896 HA 0.00 0.09 0.60 -0.75 4.63 4.58 2qfdJ1 ASP 896 HB2 -0.00 0.13 0.09 -0.04 2.71 2.88 2qfdJ1 ASP 896 HB3 -0.01 -0.18 0.24 -0.04 2.70 2.71 2qfdJ1 ILE 897 H -0.02 0.27 0.27 -0.55 8.25 8.22 2qfdJ1 ILE 897 HA -0.02 0.07 0.26 -0.75 4.18 3.74 2qfdJ1 ILE 897 HB -0.04 -0.05 0.14 -0.04 1.89 1.90 2qfdJ1 ILE 897 HG12 -0.08 -0.01 0.04 -0.04 1.49 1.39 2qfdJ1 ILE 897 HG13 -0.06 0.00 0.23 -0.04 1.21 1.34 2qfdJ1 ILE 897 HG23 -0.05 0.01 -0.12 -0.04 0.93 0.72 2qfdJ1 ILE 897 HD13 -0.20 0.02 -0.04 -0.04 0.88 0.61 2qfdJ1 ALA 898 H -0.01 0.05 -0.13 -0.55 8.40 7.76 2qfdJ1 ALA 898 HA -0.01 0.12 0.48 -0.75 4.34 4.18 2qfdJ1 ALA 898 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 2qfdJ1 THR 899 H -0.01 0.24 -0.02 -0.55 8.28 7.94 2qfdJ1 THR 899 HA -0.01 0.25 0.97 -0.75 4.39 4.85 2qfdJ1 THR 899 HB -0.01 0.01 0.09 -0.04 4.32 4.37 2qfdJ1 THR 899 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.10 2qfdJ1 GLY 900 H -0.01 0.73 0.03 -0.55 8.43 8.63 2qfdJ1 GLY 900 HA2 -0.01 0.00 0.15 -0.51 4.01 3.64 2qfdJ1 GLY 900 HA3 -0.01 0.14 0.47 -0.51 4.01 4.10 2qfdJ1 VAL 901 H -0.02 -0.04 -0.38 -0.55 8.24 7.26 2qfdJ1 VAL 901 HA -0.04 0.10 0.43 -0.75 4.13 3.87 2qfdJ1 VAL 901 HB -0.03 0.05 0.05 -0.04 2.12 2.15 2qfdJ1 VAL 901 HG13 -0.02 -0.04 0.04 -0.04 0.97 0.91 2qfdJ1 VAL 901 HG23 -0.06 0.01 -0.17 -0.04 0.95 0.69 2qfdJ1 GLN 902 H -0.07 0.16 0.23 -0.55 8.47 8.25 2qfdJ1 GLN 902 HA -0.09 0.33 1.11 -0.75 4.36 4.95 2qfdJ1 GLN 902 HB2 -0.08 -0.04 0.02 -0.04 2.15 2.01 2qfdJ1 GLN 902 HB3 -0.09 0.01 -0.07 -0.04 2.02 1.84 2qfdJ1 GLN 902 HG2 -0.04 0.01 -0.30 -0.04 2.40 2.02 2qfdJ1 GLN 902 HG3 -0.04 0.05 -0.01 -0.04 2.39 2.34 2qfdJ1 GLN 902 HE21 -0.02 0.01 -0.07 -0.04 6.97 6.85 2qfdJ1 GLN 902 HE22 -0.02 -0.02 -0.11 -0.04 7.69 7.51 2qfdJ1 THR 903 H -0.20 0.60 0.30 -0.55 8.28 8.43 2qfdJ1 THR 903 HA -0.26 0.14 0.87 -0.75 4.39 4.39 2qfdJ1 THR 903 HB -0.33 0.05 -0.06 -0.04 4.32 3.94 2qfdJ1 THR 903 HG23 -0.26 -0.01 -0.07 -0.04 1.22 0.84 2qfdJ1 LEU 904 H -0.32 0.19 0.09 -0.55 8.37 7.78 2qfdJ1 LEU 904 HA -0.23 0.23 1.04 -0.75 4.35 4.63 2qfdJ1 LEU 904 HB2 -0.16 -0.05 0.20 -0.04 1.64 1.58 2qfdJ1 LEU 904 HB3 -0.13 0.11 0.07 -0.04 1.64 1.65 2qfdJ1 LEU 904 HG -0.15 -0.10 -0.15 -0.04 1.64 1.20 2qfdJ1 LEU 904 HD13 -0.09 0.00 -0.01 -0.04 0.93 0.79 2qfdJ1 LEU 904 HD23 -0.11 0.04 -0.04 -0.04 0.89 0.74 2qfdJ1 TYR 905 H -0.18 0.20 0.05 -0.55 8.29 7.81 2qfdJ1 TYR 905 HA -0.15 0.12 0.62 -0.75 4.56 4.39 2qfdJ1 TYR 905 HB2 -0.34 0.04 -0.14 -0.04 3.06 2.58 2qfdJ1 TYR 905 HB3 -0.19 -0.12 -0.06 -0.04 2.98 2.57 2qfdJ1 TYR 905 HD2 -0.40 0.00 -0.13 -0.04 7.15 6.58 2qfdJ1 TYR 905 HE2 -0.69 0.08 -0.11 -0.04 6.85 6.09 2qfdJ1 SER 906 H 0.02 0.05 0.16 -0.55 8.46 8.15 2qfdJ1 SER 906 HA -0.05 0.23 0.84 -0.75 4.49 4.75 2qfdJ1 SER 906 HB2 -0.01 0.02 0.12 -0.04 3.95 4.03 2qfdJ1 SER 906 HB3 -0.03 0.09 -0.06 -0.04 3.93 3.89 2qfdJ1 LYS 907 H -0.01 0.03 0.07 -0.55 8.42 7.96 2qfdJ1 LYS 907 HA -0.01 0.15 0.74 -0.75 4.32 4.45 2qfdJ1 LYS 907 HB2 0.04 -0.01 0.07 -0.04 1.87 1.92 2qfdJ1 LYS 907 HB3 0.07 -0.04 0.04 -0.04 1.79 1.81 2qfdJ1 LYS 907 HG2 0.05 0.06 0.08 -0.04 1.46 1.61 2qfdJ1 LYS 907 HG3 0.02 0.06 -0.53 -0.04 1.46 0.97 2qfdJ1 LYS 907 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.61 2qfdJ1 LYS 907 HD3 0.05 0.00 -0.01 -0.04 1.68 1.68 2qfdJ1 LYS 907 HE2 0.04 0.02 0.00 -0.04 2.99 3.01 2qfdJ1 LYS 907 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 2qfdJ1 TRP 908 H 0.13 0.23 0.12 -0.55 7.97 7.90 2qfdJ1 TRP 908 HA -0.14 0.05 0.31 -0.75 4.62 4.09 2qfdJ1 TRP 908 HB2 -0.10 0.03 0.08 -0.04 3.23 3.19 2qfdJ1 TRP 908 HB3 -0.45 0.13 -0.02 -0.04 3.23 2.85 2qfdJ1 TRP 908 HD1 -0.05 0.03 0.11 -0.04 7.22 7.27 2qfdJ1 TRP 908 HE1 -0.04 0.17 0.19 -0.04 10.20 10.48 2qfdJ1 TRP 908 HE3 -0.51 0.06 -0.06 -0.04 7.59 7.04 2qfdJ1 TRP 908 HZ2 -0.18 0.09 -0.37 -0.04 7.44 6.94 2qfdJ1 TRP 908 HZ3 -0.44 0.01 -0.15 -0.04 7.13 6.51 2qfdJ1 TRP 908 HH2 -0.32 0.01 -0.21 -0.04 7.19 6.62 2qfdJ1 LYS 909 H 0.17 -0.02 -0.41 -0.55 8.42 7.60 2qfdJ1 LYS 909 HA 0.13 0.10 0.31 -0.75 4.32 4.10 2qfdJ1 LYS 909 HB2 0.10 -0.00 0.06 -0.04 1.87 1.98 2qfdJ1 LYS 909 HB3 0.08 -0.09 -0.01 -0.04 1.79 1.73 2qfdJ1 LYS 909 HG2 0.09 0.05 -0.29 -0.04 1.46 1.27 2qfdJ1 LYS 909 HG3 0.08 0.03 -0.00 -0.04 1.46 1.52 2qfdJ1 LYS 909 HD2 0.05 0.01 -0.04 -0.04 1.69 1.68 2qfdJ1 LYS 909 HD3 0.06 -0.01 -0.02 -0.04 1.68 1.67 2qfdJ1 LYS 909 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.96 2qfdJ1 LYS 909 HE3 0.06 -0.06 -0.06 -0.04 2.99 2.89 2qfdJ1 ASP 910 H 0.03 0.38 -0.27 -0.55 8.40 7.99 2qfdJ1 ASP 910 HA -0.05 0.16 0.59 -0.75 4.63 4.58 2qfdJ1 ASP 910 HB2 0.11 -0.05 0.06 -0.04 2.71 2.79 2qfdJ1 ASP 910 HB3 0.07 -0.00 0.07 -0.04 2.70 2.80 2qfdJ1 PHE 911 H -0.14 0.25 -0.16 -0.55 8.34 7.74 2qfdJ1 PHE 911 HA -1.08 0.02 0.56 -0.75 4.62 3.37 2qfdJ1 PHE 911 HB2 -1.50 -0.11 -0.03 -0.04 3.15 1.47 2qfdJ1 PHE 911 HB3 -0.28 0.04 0.11 -0.04 3.06 2.90 2qfdJ1 PHE 911 HD2 -0.41 -0.01 -0.13 -0.04 7.28 6.68 2qfdJ1 PHE 911 HE2 -0.24 0.03 -0.19 -0.04 7.38 6.95 2qfdJ1 PHE 911 HZ -0.32 -0.07 -0.14 -0.04 7.32 6.74 2qfdJ1 HIS 912 H 0.19 0.15 0.12 -0.55 8.41 8.33 2qfdJ1 HIS 912 HA -0.07 0.19 0.92 -0.75 4.63 4.91 2qfdJ1 HIS 912 HB2 0.13 -0.05 0.17 -0.04 3.26 3.47 2qfdJ1 HIS 912 HB3 0.03 0.00 -0.00 -0.04 3.20 3.18 2qfdJ1 HIS 912 HD2 -0.00 0.14 -0.37 -0.04 6.97 6.70 2qfdJ1 HIS 912 HE1 0.05 -0.08 0.00 -0.04 7.75 7.69 2qfdJ1 PHE 913 H -0.45 0.32 0.13 -0.55 8.34 7.80 2qfdJ1 PHE 913 HA -0.01 0.41 0.59 -0.75 4.62 4.85 2qfdJ1 PHE 913 HB2 -0.11 -0.02 0.03 -0.04 3.15 3.00 2qfdJ1 PHE 913 HB3 -0.21 0.01 -0.25 -0.04 3.06 2.57 2qfdJ1 PHE 913 HD2 -0.89 0.00 -0.43 -0.04 7.28 5.93 2qfdJ1 PHE 913 HE2 -0.28 0.06 -0.15 -0.04 7.38 6.97 2qfdJ1 PHE 913 HZ -0.04 -0.04 -0.17 -0.04 7.32 7.03 2qfdJ1 GLU 914 H 0.13 0.25 0.06 -0.55 8.60 8.49 2qfdJ1 GLU 914 HA -0.12 0.05 0.45 -0.75 4.29 3.91 2qfdJ1 GLU 914 HB2 0.07 0.02 0.16 -0.04 2.09 2.29 2qfdJ1 GLU 914 HB3 -0.00 -0.01 0.04 -0.04 1.99 1.97 2qfdJ1 GLU 914 HG2 -0.00 0.04 0.00 -0.04 2.34 2.34 2qfdJ1 GLU 914 HG3 0.01 -0.03 0.00 -0.04 2.34 2.28 2qfdJ1 LYS 915 H -0.34 0.25 0.22 -0.55 8.42 8.01 2qfdJ1 LYS 915 HA -0.29 0.11 0.58 -0.75 4.32 3.97 2qfdJ1 LYS 915 HB2 -0.28 -0.02 0.18 -0.04 1.87 1.70 2qfdJ1 LYS 915 HB3 -0.26 -0.04 -0.07 -0.04 1.79 1.37 2qfdJ1 LYS 915 HG2 -1.14 -0.04 -0.16 -0.04 1.46 0.09 2qfdJ1 LYS 915 HG3 -0.91 0.19 0.01 -0.04 1.46 0.71 2qfdJ1 LYS 915 HD2 -0.18 -0.02 0.01 -0.04 1.69 1.46 2qfdJ1 LYS 915 HD3 0.02 -0.04 -0.08 -0.04 1.68 1.54 2qfdJ1 LYS 915 HE2 -0.16 -0.08 -0.03 -0.04 2.99 2.68 2qfdJ1 LYS 915 HE3 -0.29 0.03 0.09 -0.04 2.99 2.78 2qfdJ1 ILE 916 H -0.06 0.34 0.09 -0.55 8.25 8.07 2qfdJ1 ILE 916 HA -0.09 0.12 0.55 -0.75 4.18 4.00 2qfdJ1 ILE 916 HB -0.05 0.04 0.12 -0.04 1.89 1.96 2qfdJ1 ILE 916 HG12 -0.01 0.18 0.06 -0.04 1.49 1.68 2qfdJ1 ILE 916 HG13 -0.02 -0.01 0.01 -0.04 1.21 1.15 2qfdJ1 ILE 916 HG23 -0.06 0.03 -0.05 -0.04 0.93 0.81 2qfdJ1 ILE 916 HD13 -0.04 -0.04 -0.23 -0.04 0.88 0.52 2qfdJ1 PRO 917 HA -0.12 0.06 0.55 -0.51 4.44 4.41 2qfdJ1 PRO 917 HB2 -0.06 0.01 0.05 -0.04 2.28 2.24 2qfdJ1 PRO 917 HB3 -0.07 -0.01 0.12 -0.04 2.02 2.02 2qfdJ1 PRO 917 HG2 -0.07 0.01 0.10 -0.04 2.03 2.02 2qfdJ1 PRO 917 HG3 -0.10 0.05 0.09 -0.04 2.03 2.04 2qfdJ1 PRO 917 HD2 -0.07 0.05 0.21 -0.04 3.68 3.83 2qfdJ1 PRO 917 HD3 -0.10 0.30 0.35 -0.04 3.65 4.16 2qfdJ1 PHE 918 H -0.01 0.69 0.31 -0.55 8.34 8.78 2qfdJ1 PHE 918 HA -0.16 0.02 0.31 -0.75 4.62 4.03 2qfdJ1 PHE 918 HB2 -0.28 -0.01 -0.25 -0.04 3.15 2.57 2qfdJ1 PHE 918 HB3 -0.19 -0.06 0.03 -0.04 3.06 2.79 2qfdJ1 PHE 918 HD2 -0.08 -0.02 -0.16 -0.04 7.28 6.98 2qfdJ1 PHE 918 HE2 -0.26 0.00 -0.15 -0.04 7.38 6.92 2qfdJ1 PHE 918 HZ -0.93 -0.02 -0.15 -0.04 7.32 6.18 2qfdJ1 ASP 919 H -0.70 0.17 0.08 -0.55 8.40 7.41 2qfdJ1 ASP 919 HA -0.26 0.23 0.96 -0.75 4.63 4.80 2qfdJ1 ASP 919 HB2 -0.16 0.17 -0.07 -0.04 2.71 2.60 2qfdJ1 ASP 919 HB3 -0.23 -0.03 0.14 -0.04 2.70 2.54 2qfdJ1 PRO 920 HA -0.31 0.09 0.33 -0.51 4.44 4.03 2qfdJ1 PRO 920 HB2 0.12 0.03 -0.00 -0.04 2.28 2.38 2qfdJ1 PRO 920 HB3 0.56 0.00 0.06 -0.04 2.02 2.60 2qfdJ1 PRO 920 HG2 0.16 0.04 0.04 -0.04 2.03 2.22 2qfdJ1 PRO 920 HG3 0.21 0.01 -0.03 -0.04 2.03 2.18 2qfdJ1 PRO 920 HD2 -0.06 0.08 0.18 -0.04 3.68 3.84 2qfdJ1 PRO 920 HD3 -0.15 0.29 0.03 -0.04 3.65 3.78 2qfdJ1 ALA 921 H -0.08 0.02 -0.28 -0.55 8.40 7.51 2qfdJ1 ALA 921 HA 0.00 0.00 0.35 -0.75 4.34 3.94 2qfdJ1 ALA 921 HB3 -0.04 -0.02 0.03 -0.04 1.41 1.34 2qfdJ1 GLU 922 H -0.12 0.10 -0.29 -0.55 8.60 7.74 2qfdJ1 GLU 922 HA -0.02 0.03 0.45 -0.75 4.29 4.00 2qfdJ1 GLU 922 HB2 -0.08 -0.05 0.09 -0.04 2.09 2.01 2qfdJ1 GLU 922 HB3 -0.12 0.18 0.07 -0.04 1.99 2.08 2qfdJ1 GLU 922 HG2 -0.03 0.02 0.08 -0.04 2.34 2.37 2qfdJ1 GLU 922 HG3 -0.01 -0.46 0.19 -0.04 2.34 2.02 2qfdJ1 MET 923 H -0.01 0.01 0.05 -0.55 8.47 7.98 2qfdJ1 MET 923 HA 0.15 0.34 0.73 -0.75 4.52 4.99 2qfdJ1 MET 923 HB2 0.05 -0.06 0.10 -0.04 2.15 2.21 2qfdJ1 MET 923 HB3 0.10 0.00 0.08 -0.04 2.03 2.17 2qfdJ1 MET 923 HG2 0.06 -0.03 0.00 -0.04 2.63 2.62 2qfdJ1 MET 923 HG3 0.11 0.04 0.00 -0.04 2.56 2.67 2qfdJ1 MET 923 HE3 0.03 -0.02 0.00 -0.04 2.10 2.07