============================================================================= 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 27.749 -12.768 66.307 -99.200 -91.000 HIS 28 0.900 7.596 -2.688 71.192 -99.200 -91.000 TYR 29 0.840 14.333 -3.293 66.276 -99.200 -91.000 PHE 36 1.000 20.063 -11.521 74.287 -99.200 -91.000 PHE 40 1.000 18.360 -12.130 78.966 -99.200 -91.000 HIS 45 0.900 11.940 -4.497 90.314 -99.200 -91.000 PHE 51 1.000 5.723 -2.039 77.320 -99.200 -91.000 PHE 54 1.000 5.897 -5.712 74.184 -99.200 -91.000 PHE 61 1.000 18.912 -4.519 85.235 -99.200 -91.000 HIS 69 0.900 24.619 -0.204 80.657 -99.200 -91.000 TRP 71 1.040 22.654 -5.344 78.256 -99.200 -91.000 TRP6 71 1.020 23.267 -7.466 77.434 -99.200 -91.000 HIS 74 0.900 12.545 -12.262 79.450 -99.200 -91.000 TYR 77 0.840 4.431 -10.735 70.308 -99.200 -91.000 PHE 80 1.000 6.881 -18.451 71.125 -99.200 -91.000 PHE 90 1.000 22.419 -4.227 73.937 -99.200 -91.000 TYR 103 0.840 23.433 3.248 64.803 -99.200 -91.000 TRP 106 1.040 16.246 -0.871 68.462 -99.200 -91.000 TRP6 106 1.020 17.878 -2.408 67.755 -99.200 -91.000 PHE 109 1.000 22.313 -1.503 63.838 -99.200 -91.000 HIS 110 0.900 19.435 3.454 58.512 -99.200 -91.000 PHE 111 1.000 19.140 -4.325 62.614 -99.200 -91.000 PHE 116 1.000 8.551 -13.701 67.708 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qfbB1 LYS 803 HA 0.05 -0.03 0.13 -0.75 4.32 3.72 2qfbB1 LYS 803 HB2 0.12 0.02 0.08 -0.04 1.87 2.05 2qfbB1 LYS 803 HB3 0.08 -0.07 0.15 -0.04 1.79 1.91 2qfbB1 LYS 803 HG2 0.07 -0.01 0.04 -0.04 1.46 1.51 2qfbB1 LYS 803 HG3 0.08 -0.01 0.02 -0.04 1.46 1.51 2qfbB1 LYS 803 HD2 0.18 0.06 0.09 -0.04 1.69 1.97 2qfbB1 LYS 803 HD3 0.12 -0.06 0.05 -0.04 1.68 1.75 2qfbB1 LYS 803 HE2 0.07 -0.06 0.02 -0.04 2.99 2.98 2qfbB1 LYS 803 HE3 0.11 0.01 0.02 -0.04 2.99 3.08 2qfbB1 GLU 804 H 0.08 0.16 0.12 -0.55 8.60 8.41 2qfbB1 GLU 804 HA 0.06 0.18 0.96 -0.75 4.29 4.73 2qfbB1 GLU 804 HB2 0.05 0.01 -0.05 -0.04 2.09 2.06 2qfbB1 GLU 804 HB3 0.06 -0.03 0.07 -0.04 1.99 2.05 2qfbB1 GLU 804 HG2 0.04 -0.04 0.01 -0.04 2.34 2.32 2qfbB1 GLU 804 HG3 0.06 0.14 -0.06 -0.04 2.34 2.44 2qfbB1 ASN 805 H 0.06 0.12 0.15 -0.55 8.53 8.31 2qfbB1 ASN 805 HA 0.10 -0.02 0.39 -0.75 4.76 4.47 2qfbB1 ASN 805 HB2 0.06 0.06 0.17 -0.04 2.88 3.13 2qfbB1 ASN 805 HB3 0.08 0.02 0.13 -0.04 2.79 2.98 2qfbB1 ASN 805 HD21 0.16 -0.02 -0.00 -0.04 7.03 7.13 2qfbB1 ASN 805 HD22 0.04 0.04 -0.02 -0.04 7.74 7.77 2qfbB1 LYS 806 H 0.10 -0.05 0.30 -0.55 8.42 8.23 2qfbB1 LYS 806 HA 0.07 0.18 0.95 -0.75 4.32 4.77 2qfbB1 LYS 806 HB2 0.12 -0.09 0.04 -0.04 1.87 1.90 2qfbB1 LYS 806 HB3 0.04 0.11 0.13 -0.04 1.79 2.03 2qfbB1 LYS 806 HG2 0.09 0.01 -0.01 -0.04 1.46 1.51 2qfbB1 LYS 806 HG3 0.15 0.15 -0.16 -0.04 1.46 1.56 2qfbB1 LYS 806 HD2 0.33 -0.03 -0.10 -0.04 1.69 1.85 2qfbB1 LYS 806 HD3 0.06 0.02 -0.13 -0.04 1.68 1.59 2qfbB1 LYS 806 HE2 0.20 0.04 -0.03 -0.04 2.99 3.16 2qfbB1 LYS 806 HE3 0.17 -0.00 -0.07 -0.04 2.99 3.05 2qfbB1 LYS 807 H -0.05 0.53 0.33 -0.55 8.42 8.68 2qfbB1 LYS 807 HA -0.34 0.24 1.24 -0.75 4.32 4.70 2qfbB1 LYS 807 HB2 -0.13 -0.00 0.12 -0.04 1.87 1.82 2qfbB1 LYS 807 HB3 -0.26 0.06 -0.02 -0.04 1.79 1.53 2qfbB1 LYS 807 HG2 -1.02 0.03 -0.04 -0.04 1.46 0.39 2qfbB1 LYS 807 HG3 -0.12 -0.09 -0.16 -0.04 1.46 1.05 2qfbB1 LYS 807 HD2 -0.05 0.01 -0.05 -0.04 1.69 1.56 2qfbB1 LYS 807 HD3 -0.15 0.02 -0.05 -0.04 1.68 1.47 2qfbB1 LYS 807 HE2 0.23 -0.01 -0.06 -0.04 2.99 3.11 2qfbB1 LYS 807 HE3 0.19 -0.04 -0.05 -0.04 2.99 3.05 2qfbB1 LEU 808 H -0.25 0.52 0.32 -0.55 8.37 8.41 2qfbB1 LEU 808 HA -0.15 0.29 0.95 -0.75 4.35 4.69 2qfbB1 LEU 808 HB2 -0.43 -0.13 0.05 -0.04 1.64 1.09 2qfbB1 LEU 808 HB3 -0.52 0.07 -0.09 -0.04 1.64 1.05 2qfbB1 LEU 808 HG -0.22 -0.07 -0.30 -0.04 1.64 1.01 2qfbB1 LEU 808 HD13 -0.43 0.01 -0.22 -0.04 0.93 0.24 2qfbB1 LEU 808 HD23 -0.08 0.03 -0.26 -0.04 0.89 0.54 2qfbB1 LEU 809 H -0.03 0.66 0.34 -0.55 8.37 8.80 2qfbB1 LEU 809 HA 0.04 0.35 0.92 -0.75 4.35 4.90 2qfbB1 LEU 809 HB2 0.00 -0.06 -0.06 -0.04 1.64 1.49 2qfbB1 LEU 809 HB3 0.03 0.26 -0.24 -0.04 1.64 1.64 2qfbB1 LEU 809 HG -0.05 -0.11 -0.25 -0.04 1.64 1.19 2qfbB1 LEU 809 HD13 -0.02 0.02 -0.09 -0.04 0.93 0.80 2qfbB1 LEU 809 HD23 -0.03 0.03 -0.22 -0.04 0.89 0.63 2qfbB1 CYS 810 H 0.19 0.65 0.01 -0.55 8.50 8.81 2qfbB1 CYS 810 HA 0.02 0.15 0.44 -0.75 4.58 4.45 2qfbB1 CYS 810 HB2 0.77 0.11 0.07 -0.04 2.97 3.88 2qfbB1 CYS 810 HB3 0.28 -0.22 0.07 -0.04 2.97 3.06 2qfbB1 ARG 811 H -0.10 0.71 0.45 -0.55 8.46 8.96 2qfbB1 ARG 811 HA -0.03 0.03 0.19 -0.75 4.34 3.78 2qfbB1 ARG 811 HB2 -0.06 0.08 -0.38 -0.04 1.90 1.49 2qfbB1 ARG 811 HB3 0.02 -0.06 -0.02 -0.04 1.80 1.71 2qfbB1 ARG 811 HG2 -0.03 -0.04 -0.07 -0.04 1.67 1.49 2qfbB1 ARG 811 HG3 -0.05 -0.04 -0.01 -0.04 1.67 1.52 2qfbB1 ARG 811 HD2 -0.06 -0.11 -0.08 -0.04 3.22 2.93 2qfbB1 ARG 811 HD3 -0.05 0.22 -0.29 -0.04 3.22 3.06 2qfbB1 LYS 812 H -0.12 0.01 -0.27 -0.55 8.42 7.49 2qfbB1 LYS 812 HA -0.17 0.17 0.50 -0.75 4.32 4.06 2qfbB1 LYS 812 HB2 -0.88 -0.00 0.11 -0.04 1.87 1.05 2qfbB1 LYS 812 HB3 -0.13 -0.17 0.14 -0.04 1.79 1.59 2qfbB1 LYS 812 HG2 -0.10 0.04 -0.09 -0.04 1.46 1.27 2qfbB1 LYS 812 HG3 -0.20 0.02 0.03 -0.04 1.46 1.27 2qfbB1 LYS 812 HD2 -0.07 0.01 0.01 -0.04 1.69 1.60 2qfbB1 LYS 812 HD3 -0.18 -0.04 0.04 -0.04 1.68 1.46 2qfbB1 LYS 812 HE2 0.00 -0.22 0.09 -0.04 2.99 2.82 2qfbB1 LYS 812 HE3 -0.03 0.06 0.06 -0.04 2.99 3.05 2qfbB1 CYS 813 H 0.06 -0.02 0.00 -0.55 8.50 7.98 2qfbB1 CYS 813 HA 0.01 0.25 0.60 -0.75 4.58 4.68 2qfbB1 CYS 813 HB2 0.05 0.06 0.14 -0.04 2.97 3.18 2qfbB1 CYS 813 HB3 0.04 0.04 0.03 -0.04 2.97 3.04 2qfbB1 LYS 814 H 0.04 0.51 -0.59 -0.55 8.42 7.83 2qfbB1 LYS 814 HA 0.04 0.12 0.11 -0.75 4.32 3.84 2qfbB1 LYS 814 HB2 0.02 0.13 -0.32 -0.04 1.87 1.67 2qfbB1 LYS 814 HB3 0.02 -0.08 0.08 -0.04 1.79 1.76 2qfbB1 LYS 814 HG2 -0.00 0.18 -0.22 -0.04 1.46 1.38 2qfbB1 LYS 814 HG3 -0.00 -0.04 -0.12 -0.04 1.46 1.26 2qfbB1 LYS 814 HD2 -0.01 -0.07 -0.06 -0.04 1.69 1.51 2qfbB1 LYS 814 HD3 -0.00 0.02 -0.11 -0.04 1.68 1.55 2qfbB1 LYS 814 HE2 -0.03 0.14 -0.03 -0.04 2.99 3.04 2qfbB1 LYS 814 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.85 2qfbB1 ALA 815 H 0.14 -0.08 -0.68 -0.55 8.40 7.24 2qfbB1 ALA 815 HA 0.10 0.10 0.42 -0.75 4.34 4.20 2qfbB1 ALA 815 HB3 0.20 0.01 0.05 -0.04 1.41 1.62 2qfbB1 LEU 816 H 0.10 0.11 0.17 -0.55 8.37 8.20 2qfbB1 LEU 816 HA 0.01 0.10 0.55 -0.75 4.35 4.26 2qfbB1 LEU 816 HB2 0.04 0.01 0.13 -0.04 1.64 1.79 2qfbB1 LEU 816 HB3 0.08 -0.00 0.07 -0.04 1.64 1.75 2qfbB1 LEU 816 HG -0.12 0.00 -0.01 -0.04 1.64 1.47 2qfbB1 LEU 816 HD13 0.10 -0.00 -0.08 -0.04 0.93 0.91 2qfbB1 LEU 816 HD23 -0.19 -0.01 -0.19 -0.04 0.89 0.46 2qfbB1 ALA 817 H -0.02 0.69 0.45 -0.55 8.40 8.98 2qfbB1 ALA 817 HA 0.37 0.16 0.85 -0.75 4.34 4.96 2qfbB1 ALA 817 HB3 -0.19 -0.02 -0.09 -0.04 1.41 1.08 2qfbB1 CYS 818 H -0.14 0.29 0.33 -0.55 8.50 8.44 2qfbB1 CYS 818 HA 0.13 0.09 0.37 -0.75 4.58 4.41 2qfbB1 CYS 818 HB2 -0.01 -0.06 0.14 -0.04 2.97 3.00 2qfbB1 CYS 818 HB3 0.06 0.23 -0.20 -0.04 2.97 3.02 2qfbB1 TYR 819 H 0.19 0.20 0.19 -0.55 8.29 8.32 2qfbB1 TYR 819 HA -0.03 0.39 1.14 -0.75 4.56 5.31 2qfbB1 TYR 819 HB2 -0.00 -0.01 0.12 -0.04 3.06 3.13 2qfbB1 TYR 819 HB3 -0.00 -0.09 0.15 -0.04 2.98 3.00 2qfbB1 TYR 819 HD2 0.02 -0.03 -0.09 -0.04 7.15 7.01 2qfbB1 TYR 819 HE2 0.03 0.02 -0.10 -0.04 6.85 6.76 2qfbB1 THR 820 H 0.04 0.56 0.31 -0.55 8.28 8.64 2qfbB1 THR 820 HA -0.16 0.10 0.33 -0.75 4.39 3.92 2qfbB1 THR 820 HB -0.39 0.10 0.05 -0.04 4.32 4.05 2qfbB1 THR 820 HG23 -0.05 0.04 -0.07 -0.04 1.22 1.09 2qfbB1 ALA 821 H 0.11 -0.01 -0.32 -0.55 8.40 7.64 2qfbB1 ALA 821 HA 0.06 0.17 0.43 -0.75 4.34 4.24 2qfbB1 ALA 821 HB3 0.04 -0.01 0.08 -0.04 1.41 1.48 2qfbB1 ASP 822 H 0.04 0.46 -0.38 -0.55 8.40 7.98 2qfbB1 ASP 822 HA -0.00 0.21 0.92 -0.75 4.63 5.00 2qfbB1 ASP 822 HB2 0.00 -0.01 0.10 -0.04 2.71 2.77 2qfbB1 ASP 822 HB3 0.01 0.12 0.25 -0.04 2.70 3.03 2qfbB1 VAL 823 H -0.01 0.27 -0.19 -0.55 8.24 7.76 2qfbB1 VAL 823 HA -0.10 0.17 0.71 -0.75 4.13 4.17 2qfbB1 VAL 823 HB 0.08 0.17 0.15 -0.04 2.12 2.48 2qfbB1 VAL 823 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.80 2qfbB1 VAL 823 HG23 -0.13 -0.02 -0.08 -0.04 0.95 0.68 2qfbB1 ARG 824 H -0.11 0.63 0.37 -0.55 8.46 8.80 2qfbB1 ARG 824 HA -0.10 0.36 0.71 -0.75 4.34 4.56 2qfbB1 ARG 824 HB2 0.02 -0.07 -0.13 -0.04 1.90 1.68 2qfbB1 ARG 824 HB3 0.03 -0.08 -0.19 -0.04 1.80 1.52 2qfbB1 ARG 824 HG2 -0.04 0.07 -0.79 -0.04 1.67 0.86 2qfbB1 ARG 824 HG3 -0.05 -0.10 -0.21 -0.04 1.67 1.27 2qfbB1 ARG 824 HD2 -0.08 0.02 -0.40 -0.04 3.22 2.71 2qfbB1 ARG 824 HD3 -0.06 0.20 0.03 -0.04 3.22 3.35 2qfbB1 VAL 825 H -0.22 0.60 0.22 -0.55 8.24 8.29 2qfbB1 VAL 825 HA -0.65 0.22 1.02 -0.75 4.13 3.97 2qfbB1 VAL 825 HB -0.37 0.02 -0.04 -0.04 2.12 1.69 2qfbB1 VAL 825 HG13 -0.79 0.04 -0.56 -0.04 0.97 -0.38 2qfbB1 VAL 825 HG23 -0.79 0.03 -0.26 -0.04 0.95 -0.11 2qfbB1 ILE 826 H -0.34 0.94 0.33 -0.55 8.25 8.63 2qfbB1 ILE 826 HA -0.24 0.06 0.56 -0.75 4.18 3.80 2qfbB1 ILE 826 HB -0.28 0.08 0.08 -0.04 1.89 1.72 2qfbB1 ILE 826 HG12 -1.04 -0.01 -0.10 -0.04 1.49 0.29 2qfbB1 ILE 826 HG13 -0.92 0.01 -0.05 -0.04 1.21 0.21 2qfbB1 ILE 826 HG23 -0.27 -0.05 -0.29 -0.04 0.93 0.27 2qfbB1 ILE 826 HD13 -0.52 0.00 -0.16 -0.04 0.88 0.15 2qfbB1 GLU 827 H -0.08 0.15 0.16 -0.55 8.60 8.28 2qfbB1 GLU 827 HA -0.02 0.06 0.34 -0.75 4.29 3.91 2qfbB1 GLU 827 HB2 -0.06 0.06 0.11 -0.04 2.09 2.16 2qfbB1 GLU 827 HB3 -0.07 -0.05 0.23 -0.04 1.99 2.06 2qfbB1 GLU 827 HG2 -0.00 -0.00 -0.11 -0.04 2.34 2.18 2qfbB1 GLU 827 HG3 0.01 -0.04 -0.04 -0.04 2.34 2.23 2qfbB1 GLU 828 H -0.16 -0.04 0.22 -0.55 8.60 8.07 2qfbB1 GLU 828 HA -0.19 0.39 0.99 -0.75 4.29 4.72 2qfbB1 GLU 828 HB2 -0.10 -0.06 0.00 -0.04 2.09 1.89 2qfbB1 GLU 828 HB3 -0.11 0.02 0.10 -0.04 1.99 1.96 2qfbB1 GLU 828 HG2 -0.09 0.13 -0.07 -0.04 2.34 2.27 2qfbB1 GLU 828 HG3 -0.07 -0.11 -0.44 -0.04 2.34 1.68 2qfbB1 CYS 829 H -0.30 -0.01 0.18 -0.55 8.50 7.82 2qfbB1 CYS 829 HA -0.07 0.23 0.81 -0.75 4.58 4.79 2qfbB1 CYS 829 HB2 -0.03 -0.03 0.15 -0.04 2.97 3.02 2qfbB1 CYS 829 HB3 -0.10 0.05 -0.15 -0.04 2.97 2.72 2qfbB1 HIS 830 H -0.27 0.42 0.09 -0.55 8.41 8.11 2qfbB1 HIS 830 HA 0.00 0.15 0.98 -0.75 4.63 5.01 2qfbB1 HIS 830 HB2 -0.12 0.05 0.13 -0.04 3.26 3.28 2qfbB1 HIS 830 HB3 -0.10 0.04 -0.04 -0.04 3.20 3.07 2qfbB1 HIS 830 HD2 0.11 0.10 -0.04 -0.04 6.97 7.10 2qfbB1 HIS 830 HE1 -0.10 -0.06 -0.04 -0.04 7.75 7.51 2qfbB1 TYR 831 H 0.12 0.18 0.14 -0.55 8.29 8.18 2qfbB1 TYR 831 HA -0.36 0.32 1.00 -0.75 4.56 4.77 2qfbB1 TYR 831 HB2 -0.60 0.03 0.16 -0.04 3.06 2.60 2qfbB1 TYR 831 HB3 -0.71 0.05 -0.03 -0.04 2.98 2.25 2qfbB1 TYR 831 HD2 -0.81 0.03 -0.18 -0.04 7.15 6.15 2qfbB1 TYR 831 HE2 -0.43 0.02 -0.13 -0.04 6.85 6.26 2qfbB1 THR 832 H -0.22 0.81 0.46 -0.55 8.28 8.78 2qfbB1 THR 832 HA -0.17 0.21 0.94 -0.75 4.39 4.61 2qfbB1 THR 832 HB -0.27 -0.04 -0.05 -0.04 4.32 3.92 2qfbB1 THR 832 HG23 -0.12 0.01 -0.20 -0.04 1.22 0.87 2qfbB1 VAL 833 H -0.21 0.25 0.13 -0.55 8.24 7.86 2qfbB1 VAL 833 HA -0.21 0.24 0.88 -0.75 4.13 4.29 2qfbB1 VAL 833 HB -0.97 -0.00 -0.01 -0.04 2.12 1.09 2qfbB1 VAL 833 HG13 -0.39 0.03 -0.14 -0.04 0.97 0.43 2qfbB1 VAL 833 HG23 -0.91 -0.01 -0.26 -0.04 0.95 -0.27 2qfbB1 LEU 834 H -0.06 0.68 0.26 -0.55 8.37 8.71 2qfbB1 LEU 834 HA 0.02 0.11 0.69 -0.75 4.35 4.42 2qfbB1 LEU 834 HB2 -0.03 0.16 0.17 -0.04 1.64 1.90 2qfbB1 LEU 834 HB3 -0.01 -0.06 -0.05 -0.04 1.64 1.48 2qfbB1 LEU 834 HG -0.02 -0.01 -0.11 -0.04 1.64 1.45 2qfbB1 LEU 834 HD13 -0.10 0.00 -0.07 -0.04 0.93 0.73 2qfbB1 LEU 834 HD23 -0.07 0.01 -0.01 -0.04 0.89 0.78 2qfbB1 GLY 835 H 0.06 0.17 0.11 -0.55 8.43 8.22 2qfbB1 GLY 835 HA2 0.07 -0.00 0.40 -0.51 4.01 3.96 2qfbB1 GLY 835 HA3 0.11 0.18 0.95 -0.51 4.01 4.74 2qfbB1 ASP 836 H 0.08 0.18 0.17 -0.55 8.40 8.28 2qfbB1 ASP 836 HA 0.11 0.17 0.50 -0.75 4.63 4.65 2qfbB1 ASP 836 HB2 0.05 -0.02 0.08 -0.04 2.71 2.78 2qfbB1 ASP 836 HB3 0.05 0.07 0.05 -0.04 2.70 2.82 2qfbB1 ALA 837 H 0.11 0.02 -0.12 -0.55 8.40 7.86 2qfbB1 ALA 837 HA 0.08 0.11 0.38 -0.75 4.34 4.15 2qfbB1 ALA 837 HB3 0.13 0.01 0.07 -0.04 1.41 1.58 2qfbB1 PHE 838 H 0.31 0.11 -0.23 -0.55 8.34 7.98 2qfbB1 PHE 838 HA 0.21 0.10 0.27 -0.75 4.62 4.45 2qfbB1 PHE 838 HB2 0.15 -0.03 -0.00 -0.04 3.15 3.23 2qfbB1 PHE 838 HB3 0.20 0.19 -0.14 -0.04 3.06 3.27 2qfbB1 PHE 838 HD2 0.27 0.23 -0.08 -0.04 7.28 7.67 2qfbB1 PHE 838 HE2 0.02 -0.04 -0.16 -0.04 7.38 7.16 2qfbB1 PHE 838 HZ 0.30 -0.03 -0.21 -0.04 7.32 7.34 2qfbB1 LYS 839 H 0.17 0.18 -0.78 -0.55 8.42 7.44 2qfbB1 LYS 839 HA -0.18 -0.01 0.31 -0.75 4.32 3.68 2qfbB1 LYS 839 HB2 -0.02 0.19 0.09 -0.04 1.87 2.09 2qfbB1 LYS 839 HB3 -0.11 -0.05 0.10 -0.04 1.79 1.69 2qfbB1 LYS 839 HG2 0.28 -0.02 0.01 -0.04 1.46 1.69 2qfbB1 LYS 839 HG3 0.18 0.07 0.16 -0.04 1.46 1.83 2qfbB1 LYS 839 HD2 0.06 -0.02 0.07 -0.04 1.69 1.76 2qfbB1 LYS 839 HD3 0.09 -0.01 0.02 -0.04 1.68 1.75 2qfbB1 LYS 839 HE2 0.18 0.05 -0.03 -0.04 2.99 3.15 2qfbB1 LYS 839 HE3 0.13 -0.11 -0.15 -0.04 2.99 2.82 2qfbB1 GLU 840 H -0.06 0.82 -0.28 -0.55 8.60 8.54 2qfbB1 GLU 840 HA -0.18 0.09 0.60 -0.75 4.29 4.05 2qfbB1 GLU 840 HB2 -0.00 0.12 0.11 -0.04 2.09 2.28 2qfbB1 GLU 840 HB3 -0.03 -0.09 0.08 -0.04 1.99 1.91 2qfbB1 GLU 840 HG2 -0.04 0.03 0.02 -0.04 2.34 2.31 2qfbB1 GLU 840 HG3 0.00 -0.09 0.06 -0.04 2.34 2.27 2qfbB1 CYS 841 H -0.18 0.53 -0.15 -0.55 8.50 8.15 2qfbB1 CYS 841 HA -0.00 0.07 0.65 -0.75 4.58 4.54 2qfbB1 CYS 841 HB2 0.08 0.07 0.07 -0.04 2.97 3.16 2qfbB1 CYS 841 HB3 0.48 -0.11 0.14 -0.04 2.97 3.44 2qfbB1 PHE 842 H -0.55 0.27 -0.21 -0.55 8.34 7.30 2qfbB1 PHE 842 HA -0.50 0.17 1.01 -0.75 4.62 4.55 2qfbB1 PHE 842 HB2 -0.27 -0.01 0.04 -0.04 3.15 2.86 2qfbB1 PHE 842 HB3 -0.37 -0.09 -0.26 -0.04 3.06 2.30 2qfbB1 PHE 842 HD2 -0.44 0.02 -0.26 -0.04 7.28 6.56 2qfbB1 PHE 842 HE2 -0.14 -0.04 -0.28 -0.04 7.38 6.88 2qfbB1 PHE 842 HZ 0.24 -0.01 -0.13 -0.04 7.32 7.38 2qfbB1 VAL 843 H 0.06 0.47 0.28 -0.55 8.24 8.49 2qfbB1 VAL 843 HA -0.14 0.16 0.77 -0.75 4.13 4.15 2qfbB1 VAL 843 HB -0.02 0.03 0.06 -0.04 2.12 2.15 2qfbB1 VAL 843 HG13 -0.12 -0.00 -0.18 -0.04 0.97 0.63 2qfbB1 VAL 843 HG23 0.00 0.01 -0.14 -0.04 0.95 0.78 2qfbB1 SER 844 H 0.00 0.16 0.17 -0.55 8.46 8.25 2qfbB1 SER 844 HA 0.13 0.29 1.05 -0.75 4.49 5.20 2qfbB1 SER 844 HB2 -0.01 -0.01 -0.08 -0.04 3.95 3.81 2qfbB1 SER 844 HB3 -0.03 -0.00 0.07 -0.04 3.93 3.94 2qfbB1 ARG 845 H 0.10 0.30 0.14 -0.55 8.46 8.44 2qfbB1 ARG 845 HA 0.11 0.14 0.68 -0.75 4.34 4.52 2qfbB1 ARG 845 HB2 0.37 -0.05 0.12 -0.04 1.90 2.30 2qfbB1 ARG 845 HB3 0.24 0.02 0.12 -0.04 1.80 2.14 2qfbB1 ARG 845 HG2 0.07 0.03 0.04 -0.04 1.67 1.76 2qfbB1 ARG 845 HG3 0.15 0.02 -0.64 -0.04 1.67 1.16 2qfbB1 ARG 845 HD2 -0.29 -0.03 -0.11 -0.04 3.22 2.74 2qfbB1 ARG 845 HD3 -0.08 -0.02 -0.03 -0.04 3.22 3.05 2qfbB1 PRO 846 HA -0.04 0.02 0.70 -0.51 4.44 4.61 2qfbB1 PRO 846 HB2 0.05 0.08 0.07 -0.04 2.28 2.44 2qfbB1 PRO 846 HB3 0.03 -0.03 0.11 -0.04 2.02 2.09 2qfbB1 PRO 846 HG2 0.08 0.04 0.06 -0.04 2.03 2.18 2qfbB1 PRO 846 HG3 0.04 0.01 0.04 -0.04 2.03 2.09 2qfbB1 PRO 846 HD2 0.08 0.13 0.12 -0.04 3.68 3.97 2qfbB1 PRO 846 HD3 0.04 0.06 -0.00 -0.04 3.65 3.70 2qfbB1 HIS 847 H -0.03 0.25 0.16 -0.55 8.41 8.24 2qfbB1 HIS 847 HA 0.04 0.00 0.34 -0.75 4.63 4.26 2qfbB1 HIS 847 HB2 0.04 -0.13 0.13 -0.04 3.26 3.26 2qfbB1 HIS 847 HB3 0.04 0.29 0.63 -0.04 3.20 4.11 2qfbB1 HIS 847 HD2 0.05 0.04 -0.17 -0.04 6.97 6.85 2qfbB1 HIS 847 HE1 0.07 -0.09 -0.01 -0.04 7.75 7.68 2qfbB1 PRO 848 HA 0.21 -0.04 0.41 -0.51 4.44 4.51 2qfbB1 PRO 848 HB2 0.03 -0.02 0.03 -0.04 2.28 2.28 2qfbB1 PRO 848 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 2qfbB1 PRO 848 HG2 -0.06 0.04 -0.07 -0.04 2.03 1.90 2qfbB1 PRO 848 HG3 -0.15 -0.02 -0.00 -0.04 2.03 1.81 2qfbB1 PRO 848 HD2 -0.33 -0.15 0.19 -0.04 3.68 3.35 2qfbB1 PRO 848 HD3 -1.52 0.24 0.09 -0.04 3.65 2.42 2qfbB1 LYS 849 H 0.11 0.06 0.32 -0.55 8.42 8.36 2qfbB1 LYS 849 HA 0.06 0.01 0.38 -0.75 4.32 4.01 2qfbB1 LYS 849 HB2 0.05 0.06 -0.33 -0.04 1.87 1.61 2qfbB1 LYS 849 HB3 0.03 -0.19 0.28 -0.04 1.79 1.88 2qfbB1 LYS 849 HG2 0.03 0.04 0.09 -0.04 1.46 1.58 2qfbB1 LYS 849 HG3 0.05 -0.04 -0.00 -0.04 1.46 1.43 2qfbB1 LYS 849 HD2 0.01 -0.01 0.00 -0.04 1.69 1.66 2qfbB1 LYS 849 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 2qfbB1 LYS 849 HE2 -0.00 -0.07 0.05 -0.04 2.99 2.92 2qfbB1 LYS 849 HE3 0.00 0.05 0.01 -0.04 2.99 3.01 2qfbB1 PRO 850 HA 0.03 -0.01 0.35 -0.51 4.44 4.30 2qfbB1 PRO 850 HB2 0.00 -0.17 0.14 -0.04 2.28 2.22 2qfbB1 PRO 850 HB3 0.04 0.08 0.08 -0.04 2.02 2.18 2qfbB1 PRO 850 HG2 0.12 -0.09 0.05 -0.04 2.03 2.07 2qfbB1 PRO 850 HG3 0.17 -0.01 -0.02 -0.04 2.03 2.13 2qfbB1 PRO 850 HD2 0.08 0.08 0.27 -0.04 3.68 4.07 2qfbB1 PRO 850 HD3 0.08 0.31 -0.52 -0.04 3.65 3.48 2qfbB1 LYS 851 H 0.04 0.03 -0.00 -0.55 8.42 7.92 2qfbB1 LYS 851 HA 0.04 0.19 0.67 -0.75 4.32 4.45 2qfbB1 LYS 851 HB2 -0.01 -0.09 0.13 -0.04 1.87 1.85 2qfbB1 LYS 851 HB3 0.01 0.04 0.14 -0.04 1.79 1.95 2qfbB1 LYS 851 HG2 0.01 0.10 0.11 -0.04 1.46 1.64 2qfbB1 LYS 851 HG3 0.00 -0.03 -0.39 -0.04 1.46 1.00 2qfbB1 LYS 851 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.59 2qfbB1 LYS 851 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 2qfbB1 LYS 851 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 2qfbB1 LYS 851 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2qfbB1 GLN 852 H 0.00 0.23 0.15 -0.55 8.47 8.30 2qfbB1 GLN 852 HA 0.18 0.00 0.82 -0.75 4.36 4.61 2qfbB1 GLN 852 HB2 0.04 -0.03 0.07 -0.04 2.15 2.19 2qfbB1 GLN 852 HB3 0.08 0.07 -0.01 -0.04 2.02 2.11 2qfbB1 GLN 852 HG2 0.09 0.02 0.05 -0.04 2.40 2.51 2qfbB1 GLN 852 HG3 0.06 -0.05 -0.60 -0.04 2.39 1.75 2qfbB1 GLN 852 HE21 0.03 -0.02 -0.05 -0.04 6.97 6.90 2qfbB1 GLN 852 HE22 0.06 -0.02 -0.04 -0.04 7.69 7.64 2qfbB1 PHE 853 H 0.50 0.30 0.29 -0.55 8.34 8.88 2qfbB1 PHE 853 HA -0.07 0.08 0.48 -0.75 4.62 4.36 2qfbB1 PHE 853 HB2 -0.58 0.09 0.17 -0.04 3.15 2.78 2qfbB1 PHE 853 HB3 -0.43 -0.17 0.22 -0.04 3.06 2.64 2qfbB1 PHE 853 HD2 0.04 -0.03 0.08 -0.04 7.28 7.32 2qfbB1 PHE 853 HE2 0.11 0.02 -0.02 -0.04 7.38 7.45 2qfbB1 PHE 853 HZ 0.08 0.04 -0.04 -0.04 7.32 7.36 2qfbB1 SER 854 H 0.00 0.10 0.16 -0.55 8.46 8.18 2qfbB1 SER 854 HA -0.02 0.23 0.55 -0.75 4.49 4.49 2qfbB1 SER 854 HB2 -0.02 0.04 0.12 -0.04 3.95 4.05 2qfbB1 SER 854 HB3 -0.01 0.02 0.11 -0.04 3.93 4.01 2qfbB1 SER 855 H -0.33 -0.05 -0.18 -0.55 8.46 7.35 2qfbB1 SER 855 HA 0.01 0.25 0.69 -0.75 4.49 4.69 2qfbB1 SER 855 HB2 -0.01 0.06 -0.18 -0.04 3.95 3.78 2qfbB1 SER 855 HB3 -0.14 -0.06 -0.04 -0.04 3.93 3.65 2qfbB1 PHE 856 H -0.14 0.17 -0.08 -0.55 8.34 7.74 2qfbB1 PHE 856 HA 0.09 0.10 0.37 -0.75 4.62 4.42 2qfbB1 PHE 856 HB2 -0.02 0.16 -0.03 -0.04 3.15 3.22 2qfbB1 PHE 856 HB3 0.20 0.18 0.20 -0.04 3.06 3.60 2qfbB1 PHE 856 HD2 -0.34 0.05 -0.40 -0.04 7.28 6.55 2qfbB1 PHE 856 HE2 -1.51 0.01 -0.14 -0.04 7.38 5.70 2qfbB1 PHE 856 HZ -1.58 0.02 -0.10 -0.04 7.32 5.61 2qfbB1 GLU 857 H 0.21 0.50 0.28 -0.55 8.60 9.04 2qfbB1 GLU 857 HA 0.24 0.07 1.01 -0.75 4.29 4.86 2qfbB1 GLU 857 HB2 0.11 0.11 0.13 -0.04 2.09 2.41 2qfbB1 GLU 857 HB3 0.10 -0.03 0.19 -0.04 1.99 2.22 2qfbB1 GLU 857 HG2 0.08 -0.17 -0.06 -0.04 2.34 2.14 2qfbB1 GLU 857 HG3 0.10 0.19 -0.33 -0.04 2.34 2.26 2qfbB1 LYS 858 H 0.32 0.12 0.17 -0.55 8.42 8.47 2qfbB1 LYS 858 HA 0.01 0.06 0.66 -0.75 4.32 4.30 2qfbB1 LYS 858 HB2 0.52 -0.08 0.04 -0.04 1.87 2.30 2qfbB1 LYS 858 HB3 0.36 -0.02 0.13 -0.04 1.79 2.21 2qfbB1 LYS 858 HG2 0.11 0.10 -0.35 -0.04 1.46 1.29 2qfbB1 LYS 858 HG3 0.07 -0.02 -0.01 -0.04 1.46 1.46 2qfbB1 LYS 858 HD2 0.45 -0.08 -0.05 -0.04 1.69 1.96 2qfbB1 LYS 858 HD3 0.25 -0.01 -0.07 -0.04 1.68 1.81 2qfbB1 LYS 858 HE2 0.08 -0.02 -0.08 -0.04 2.99 2.92 2qfbB1 LYS 858 HE3 0.11 -0.04 -0.09 -0.04 2.99 2.93 2qfbB1 ARG 859 H 0.03 0.57 0.52 -0.55 8.46 9.03 2qfbB1 ARG 859 HA 0.06 0.27 1.01 -0.75 4.34 4.93 2qfbB1 ARG 859 HB2 0.09 0.02 0.02 -0.04 1.90 1.98 2qfbB1 ARG 859 HB3 0.06 -0.03 0.05 -0.04 1.80 1.84 2qfbB1 ARG 859 HG2 0.06 0.06 -0.15 -0.04 1.67 1.61 2qfbB1 ARG 859 HG3 0.06 0.02 -0.22 -0.04 1.67 1.49 2qfbB1 ARG 859 HD2 0.08 -0.03 -0.11 -0.04 3.22 3.12 2qfbB1 ARG 859 HD3 0.06 0.01 -0.05 -0.04 3.22 3.20 2qfbB1 ALA 860 H 0.04 0.35 0.35 -0.55 8.40 8.60 2qfbB1 ALA 860 HA -0.04 0.12 0.49 -0.75 4.34 4.16 2qfbB1 ALA 860 HB3 0.02 0.00 -0.11 -0.04 1.41 1.29 2qfbB1 LYS 861 H -0.06 0.32 0.15 -0.55 8.42 8.28 2qfbB1 LYS 861 HA -0.12 0.17 1.08 -0.75 4.32 4.70 2qfbB1 LYS 861 HB2 -0.04 0.05 0.15 -0.04 1.87 1.98 2qfbB1 LYS 861 HB3 -0.37 0.04 0.14 -0.04 1.79 1.56 2qfbB1 LYS 861 HG2 -0.05 0.01 0.02 -0.04 1.46 1.40 2qfbB1 LYS 861 HG3 -0.07 -0.01 -0.07 -0.04 1.46 1.27 2qfbB1 LYS 861 HD2 0.09 0.02 0.03 -0.04 1.69 1.79 2qfbB1 LYS 861 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 2qfbB1 LYS 861 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 2qfbB1 LYS 861 HE3 0.03 0.01 -0.01 -0.04 2.99 2.99 2qfbB1 ILE 862 H -0.30 0.55 0.18 -0.55 8.25 8.13 2qfbB1 ILE 862 HA -0.05 0.39 1.12 -0.75 4.18 4.89 2qfbB1 ILE 862 HB 0.01 0.06 -0.10 -0.04 1.89 1.82 2qfbB1 ILE 862 HG12 -0.09 -0.04 -0.46 -0.04 1.49 0.85 2qfbB1 ILE 862 HG13 -0.00 -0.14 -0.22 -0.04 1.21 0.80 2qfbB1 ILE 862 HG23 0.03 -0.02 -0.45 -0.04 0.93 0.45 2qfbB1 ILE 862 HD13 -0.29 0.02 -0.25 -0.04 0.88 0.31 2qfbB1 PHE 863 H 0.11 0.60 0.32 -0.55 8.34 8.82 2qfbB1 PHE 863 HA -0.30 0.17 0.94 -0.75 4.62 4.68 2qfbB1 PHE 863 HB2 -0.14 0.05 -0.10 -0.04 3.15 2.91 2qfbB1 PHE 863 HB3 -0.16 -0.10 -0.53 -0.04 3.06 2.23 2qfbB1 PHE 863 HD2 -0.04 0.04 -0.37 -0.04 7.28 6.86 2qfbB1 PHE 863 HE2 -0.00 0.00 -0.09 -0.04 7.38 7.25 2qfbB1 PHE 863 HZ 0.02 -0.00 -0.05 -0.04 7.32 7.24 2qfbB1 CYS 864 H -0.51 0.38 0.17 -0.55 8.50 7.99 2qfbB1 CYS 864 HA -1.43 0.21 0.52 -0.75 4.58 3.12 2qfbB1 CYS 864 HB2 -0.17 0.07 0.16 -0.04 2.97 2.99 2qfbB1 CYS 864 HB3 -0.09 -0.25 0.11 -0.04 2.97 2.70 2qfbB1 ALA 865 H -0.27 0.44 0.32 -0.55 8.40 8.34 2qfbB1 ALA 865 HA -0.13 0.14 0.65 -0.75 4.34 4.26 2qfbB1 ALA 865 HB3 -0.13 0.01 -0.16 -0.04 1.41 1.08 2qfbB1 ARG 866 H -0.04 -0.04 -0.01 -0.55 8.46 7.82 2qfbB1 ARG 866 HA -0.01 0.08 0.40 -0.75 4.34 4.06 2qfbB1 ARG 866 HB2 0.05 0.02 0.11 -0.04 1.90 2.04 2qfbB1 ARG 866 HB3 0.04 -0.13 0.01 -0.04 1.80 1.67 2qfbB1 ARG 866 HG2 0.01 0.19 -0.26 -0.04 1.67 1.57 2qfbB1 ARG 866 HG3 0.02 -0.06 0.09 -0.04 1.67 1.67 2qfbB1 ARG 866 HD2 0.05 -0.08 -0.01 -0.04 3.22 3.14 2qfbB1 ARG 866 HD3 0.03 0.07 0.00 -0.04 3.22 3.28 2qfbB1 GLN 867 H -0.01 0.11 0.15 -0.55 8.47 8.18 2qfbB1 GLN 867 HA -0.03 0.06 0.48 -0.75 4.36 4.12 2qfbB1 GLN 867 HB2 -0.02 0.03 0.14 -0.04 2.15 2.27 2qfbB1 GLN 867 HB3 -0.01 -0.00 0.14 -0.04 2.02 2.10 2qfbB1 GLN 867 HG2 -0.01 0.02 -0.16 -0.04 2.40 2.20 2qfbB1 GLN 867 HG3 -0.02 -0.01 0.04 -0.04 2.39 2.36 2qfbB1 GLN 867 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.92 2qfbB1 GLN 867 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 2qfbB1 ASN 868 H -0.03 0.14 0.16 -0.55 8.53 8.25 2qfbB1 ASN 868 HA -0.02 0.02 0.26 -0.75 4.76 4.27 2qfbB1 ASN 868 HB2 -0.01 0.14 0.24 -0.04 2.88 3.21 2qfbB1 ASN 868 HB3 -0.01 -0.01 0.13 -0.04 2.79 2.86 2qfbB1 ASN 868 HD21 -0.01 -0.04 -0.11 -0.04 7.03 6.83 2qfbB1 ASN 868 HD22 -0.01 0.04 -0.08 -0.04 7.74 7.66 2qfbB1 CYS 869 H -0.02 0.16 -0.16 -0.55 8.50 7.94 2qfbB1 CYS 869 HA 0.02 0.20 0.75 -0.75 4.58 4.80 2qfbB1 CYS 869 HB2 0.03 0.10 -0.27 -0.04 2.97 2.78 2qfbB1 CYS 869 HB3 0.02 -0.06 0.03 -0.04 2.97 2.91 2qfbB1 SER 870 H -0.03 0.32 0.02 -0.55 8.46 8.22 2qfbB1 SER 870 HA -0.04 0.27 0.31 -0.75 4.49 4.28 2qfbB1 SER 870 HB2 -0.25 0.01 0.14 -0.04 3.95 3.80 2qfbB1 SER 870 HB3 -0.11 0.06 0.04 -0.04 3.93 3.88 2qfbB1 HIS 871 H 0.14 -0.13 -0.49 -0.55 8.41 7.38 2qfbB1 HIS 871 HA 0.13 0.13 0.61 -0.75 4.63 4.74 2qfbB1 HIS 871 HB2 0.10 0.05 0.03 -0.04 3.26 3.40 2qfbB1 HIS 871 HB3 0.20 -0.15 0.08 -0.04 3.20 3.29 2qfbB1 HIS 871 HD2 0.16 -0.05 0.07 -0.04 6.97 7.11 2qfbB1 HIS 871 HE1 0.03 0.00 0.03 -0.04 7.75 7.77 2qfbB1 ASP 872 H 0.05 0.13 0.21 -0.55 8.40 8.24 2qfbB1 ASP 872 HA -0.24 0.12 0.51 -0.75 4.63 4.26 2qfbB1 ASP 872 HB2 0.15 0.03 0.18 -0.04 2.71 3.02 2qfbB1 ASP 872 HB3 -0.12 -0.02 0.14 -0.04 2.70 2.65 2qfbB1 TRP 873 H -0.14 0.64 0.52 -0.55 7.97 8.44 2qfbB1 TRP 873 HA -0.33 0.16 0.95 -0.75 4.62 4.66 2qfbB1 TRP 873 HB2 -0.04 0.08 -0.12 -0.04 3.23 3.11 2qfbB1 TRP 873 HB3 0.18 -0.06 -0.12 -0.04 3.23 3.19 2qfbB1 TRP 873 HD1 -0.27 0.19 -0.53 -0.04 7.22 6.56 2qfbB1 TRP 873 HE1 0.07 -0.15 0.00 -0.04 10.20 10.09 2qfbB1 TRP 873 HE3 0.35 -0.01 -0.25 -0.04 7.59 7.65 2qfbB1 TRP 873 HZ2 0.21 -0.11 -0.03 -0.04 7.44 7.47 2qfbB1 TRP 873 HZ3 0.16 0.04 -0.20 -0.04 7.13 7.09 2qfbB1 TRP 873 HH2 0.22 0.07 -0.07 -0.04 7.19 7.38 2qfbB1 GLY 874 H -0.09 0.31 0.36 -0.55 8.43 8.46 2qfbB1 GLY 874 HA2 0.01 -0.01 0.39 -0.51 4.01 3.90 2qfbB1 GLY 874 HA3 0.07 0.26 0.84 -0.51 4.01 4.67 2qfbB1 ILE 875 H -0.06 0.60 0.40 -0.55 8.25 8.64 2qfbB1 ILE 875 HA -0.07 0.13 1.27 -0.75 4.18 4.75 2qfbB1 ILE 875 HB -0.06 0.11 0.20 -0.04 1.89 2.10 2qfbB1 ILE 875 HG12 -0.12 -0.02 0.06 -0.04 1.49 1.37 2qfbB1 ILE 875 HG13 -0.27 -0.03 -0.31 -0.04 1.21 0.56 2qfbB1 ILE 875 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 2qfbB1 ILE 875 HD13 -0.32 -0.02 -0.11 -0.04 0.88 0.39 2qfbB1 HIS 876 H 0.01 0.73 0.29 -0.55 8.41 8.89 2qfbB1 HIS 876 HA -0.13 0.28 1.02 -0.75 4.63 5.05 2qfbB1 HIS 876 HB2 -0.02 -0.05 -0.27 -0.04 3.26 2.88 2qfbB1 HIS 876 HB3 -0.01 -0.09 -0.05 -0.04 3.20 3.01 2qfbB1 HIS 876 HD2 -0.08 -0.04 -0.26 -0.04 6.97 6.55 2qfbB1 HIS 876 HE1 0.11 0.04 -0.38 -0.04 7.75 7.49 2qfbB1 VAL 877 H -0.47 0.84 0.33 -0.55 8.24 8.38 2qfbB1 VAL 877 HA -0.10 0.14 1.16 -0.75 4.13 4.58 2qfbB1 VAL 877 HB -0.35 0.04 -0.22 -0.04 2.12 1.55 2qfbB1 VAL 877 HG13 -0.69 -0.03 -0.36 -0.04 0.97 -0.15 2qfbB1 VAL 877 HG23 -0.91 0.01 -0.36 -0.04 0.95 -0.36 2qfbB1 LYS 878 H -0.01 0.60 0.32 -0.55 8.42 8.79 2qfbB1 LYS 878 HA 0.03 0.24 0.71 -0.75 4.32 4.55 2qfbB1 LYS 878 HB2 0.05 0.04 0.01 -0.04 1.87 1.92 2qfbB1 LYS 878 HB3 0.05 -0.06 0.20 -0.04 1.79 1.94 2qfbB1 LYS 878 HG2 0.03 -0.02 -0.09 -0.04 1.46 1.34 2qfbB1 LYS 878 HG3 0.02 -0.08 -0.28 -0.04 1.46 1.08 2qfbB1 LYS 878 HD2 0.04 0.04 -0.33 -0.04 1.69 1.40 2qfbB1 LYS 878 HD3 0.04 0.01 -0.10 -0.04 1.68 1.59 2qfbB1 LYS 878 HE2 0.00 -0.03 -0.08 -0.04 2.99 2.85 2qfbB1 LYS 878 HE3 -0.02 -0.06 -0.15 -0.04 2.99 2.71 2qfbB1 TYR 879 H 0.10 0.88 0.16 -0.55 8.29 8.88 2qfbB1 TYR 879 HA 0.04 0.06 0.79 -0.75 4.56 4.70 2qfbB1 TYR 879 HB2 -0.08 -0.02 -0.18 -0.04 3.06 2.74 2qfbB1 TYR 879 HB3 -0.18 0.08 -0.03 -0.04 2.98 2.81 2qfbB1 TYR 879 HD2 -0.12 0.18 0.04 -0.04 7.15 7.21 2qfbB1 TYR 879 HE2 -0.03 0.02 -0.00 -0.04 6.85 6.80 2qfbB1 LYS 880 H -0.41 0.19 0.11 -0.55 8.42 7.76 2qfbB1 LYS 880 HA -0.24 0.04 0.33 -0.75 4.32 3.69 2qfbB1 LYS 880 HB2 -0.17 0.10 -0.07 -0.04 1.87 1.69 2qfbB1 LYS 880 HB3 -0.09 0.03 0.22 -0.04 1.79 1.91 2qfbB1 LYS 880 HG2 -0.37 0.01 0.09 -0.04 1.46 1.15 2qfbB1 LYS 880 HG3 -1.43 -0.02 -0.01 -0.04 1.46 -0.04 2qfbB1 LYS 880 HD2 0.06 0.01 0.01 -0.04 1.69 1.74 2qfbB1 LYS 880 HD3 -0.03 0.01 0.05 -0.04 1.68 1.66 2qfbB1 LYS 880 HE2 -0.09 0.00 0.04 -0.04 2.99 2.90 2qfbB1 LYS 880 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.95 2qfbB1 THR 881 H -0.13 0.03 -0.30 -0.55 8.28 7.33 2qfbB1 THR 881 HA -0.12 -0.03 0.20 -0.75 4.39 3.69 2qfbB1 THR 881 HB -0.22 -0.03 0.11 -0.04 4.32 4.13 2qfbB1 THR 881 HG23 -0.19 -0.02 -0.38 -0.04 1.22 0.58 2qfbB1 PHE 882 H 0.01 0.65 -0.62 -0.55 8.34 7.83 2qfbB1 PHE 882 HA 0.05 0.14 0.84 -0.75 4.62 4.90 2qfbB1 PHE 882 HB2 0.08 0.09 0.09 -0.04 3.15 3.36 2qfbB1 PHE 882 HB3 0.09 0.02 -0.11 -0.04 3.06 3.02 2qfbB1 PHE 882 HD2 0.17 -0.03 0.01 -0.04 7.28 7.40 2qfbB1 PHE 882 HE2 0.11 -0.09 0.03 -0.04 7.38 7.40 2qfbB1 PHE 882 HZ 0.05 0.07 0.02 -0.04 7.32 7.42 2qfbB1 GLU 883 H 0.19 0.19 0.16 -0.55 8.60 8.60 2qfbB1 GLU 883 HA 0.07 0.08 0.64 -0.75 4.29 4.32 2qfbB1 GLU 883 HB2 0.14 -0.01 0.14 -0.04 2.09 2.32 2qfbB1 GLU 883 HB3 0.25 0.01 0.07 -0.04 1.99 2.27 2qfbB1 GLU 883 HG2 0.27 0.02 -0.12 -0.04 2.34 2.47 2qfbB1 GLU 883 HG3 0.11 -0.04 -0.07 -0.04 2.34 2.30 2qfbB1 ILE 884 H -0.24 1.09 0.44 -0.55 8.25 8.99 2qfbB1 ILE 884 HA -0.15 0.19 0.86 -0.75 4.18 4.33 2qfbB1 ILE 884 HB -0.14 0.04 0.06 -0.04 1.89 1.81 2qfbB1 ILE 884 HG12 -0.31 0.01 -0.15 -0.04 1.49 1.00 2qfbB1 ILE 884 HG13 -0.39 0.02 -0.56 -0.04 1.21 0.24 2qfbB1 ILE 884 HG23 0.01 0.09 -0.53 -0.04 0.93 0.45 2qfbB1 ILE 884 HD13 -0.44 -0.02 -0.17 -0.04 0.88 0.21 2qfbB1 PRO 885 HA -0.32 0.22 0.90 -0.51 4.44 4.73 2qfbB1 PRO 885 HB2 -0.01 0.01 -0.11 -0.04 2.28 2.14 2qfbB1 PRO 885 HB3 -0.13 0.03 -0.04 -0.04 2.02 1.84 2qfbB1 PRO 885 HG2 -0.06 -0.18 0.17 -0.04 2.03 1.92 2qfbB1 PRO 885 HG3 0.36 0.09 0.02 -0.04 2.03 2.47 2qfbB1 PRO 885 HD2 -0.02 0.13 0.24 -0.04 3.68 3.99 2qfbB1 PRO 885 HD3 0.18 0.17 0.09 -0.04 3.65 4.04 2qfbB1 VAL 886 H -0.18 0.75 0.31 -0.55 8.24 8.57 2qfbB1 VAL 886 HA -0.17 0.37 0.78 -0.75 4.13 4.36 2qfbB1 VAL 886 HB -0.28 -0.11 0.06 -0.04 2.12 1.75 2qfbB1 VAL 886 HG13 -0.15 -0.01 -0.10 -0.04 0.97 0.67 2qfbB1 VAL 886 HG23 -0.71 0.00 -0.34 -0.04 0.95 -0.13 2qfbB1 ILE 887 H 0.09 0.62 0.24 -0.55 8.25 8.65 2qfbB1 ILE 887 HA 0.18 0.21 1.20 -0.75 4.18 5.02 2qfbB1 ILE 887 HB 0.48 0.09 -0.11 -0.04 1.89 2.31 2qfbB1 ILE 887 HG12 0.14 0.13 -0.07 -0.04 1.49 1.64 2qfbB1 ILE 887 HG13 0.48 -0.08 -0.29 -0.04 1.21 1.27 2qfbB1 ILE 887 HG23 0.21 -0.01 -0.33 -0.04 0.93 0.76 2qfbB1 ILE 887 HD13 -0.30 -0.01 -0.26 -0.04 0.88 0.27 2qfbB1 LYS 888 H 0.21 0.78 0.38 -0.55 8.42 9.23 2qfbB1 LYS 888 HA 0.25 0.06 0.69 -0.75 4.32 4.57 2qfbB1 LYS 888 HB2 -0.01 -0.06 0.14 -0.04 1.87 1.91 2qfbB1 LYS 888 HB3 0.05 -0.01 0.08 -0.04 1.79 1.86 2qfbB1 LYS 888 HG2 0.10 -0.02 -0.00 -0.04 1.46 1.50 2qfbB1 LYS 888 HG3 0.07 0.22 0.03 -0.04 1.46 1.74 2qfbB1 LYS 888 HD2 -0.02 0.04 -0.10 -0.04 1.69 1.56 2qfbB1 LYS 888 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.64 2qfbB1 LYS 888 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.91 2qfbB1 LYS 888 HE3 -0.02 -0.03 -0.19 -0.04 2.99 2.71 2qfbB1 ILE 889 H -0.43 0.15 0.14 -0.55 8.25 7.56 2qfbB1 ILE 889 HA -0.52 0.08 0.11 -0.75 4.18 3.09 2qfbB1 ILE 889 HB -3.21 0.01 0.01 -0.04 1.89 -1.35 2qfbB1 ILE 889 HG12 -0.68 -0.04 -0.18 -0.04 1.49 0.56 2qfbB1 ILE 889 HG13 -0.40 0.09 -0.22 -0.04 1.21 0.64 2qfbB1 ILE 889 HG23 -0.52 0.03 -0.51 -0.04 0.93 -0.11 2qfbB1 ILE 889 HD13 -0.85 0.01 -0.09 -0.04 0.88 -0.09 2qfbB1 GLU 890 H -0.17 -0.02 -0.49 -0.55 8.60 7.37 2qfbB1 GLU 890 HA -0.11 0.31 0.53 -0.75 4.29 4.26 2qfbB1 GLU 890 HB2 -0.07 -0.01 0.15 -0.04 2.09 2.11 2qfbB1 GLU 890 HB3 -0.06 -0.05 0.02 -0.04 1.99 1.86 2qfbB1 GLU 890 HG2 -0.03 0.02 -0.04 -0.04 2.34 2.24 2qfbB1 GLU 890 HG3 -0.04 0.05 0.13 -0.04 2.34 2.43 2qfbB1 SER 891 H -0.16 0.65 -0.19 -0.55 8.46 8.22 2qfbB1 SER 891 HA -0.18 0.06 0.55 -0.75 4.49 4.16 2qfbB1 SER 891 HB2 -0.78 0.13 0.18 -0.04 3.95 3.44 2qfbB1 SER 891 HB3 -0.86 -0.09 0.25 -0.04 3.93 3.19 2qfbB1 PHE 892 H -0.09 0.44 -0.43 -0.55 8.34 7.70 2qfbB1 PHE 892 HA -0.14 -0.04 1.09 -0.75 4.62 4.78 2qfbB1 PHE 892 HB2 -0.25 -0.01 -0.13 -0.04 3.15 2.72 2qfbB1 PHE 892 HB3 -0.24 0.05 0.01 -0.04 3.06 2.84 2qfbB1 PHE 892 HD2 -0.46 0.04 -0.37 -0.04 7.28 6.44 2qfbB1 PHE 892 HE2 -1.57 -0.01 -0.23 -0.04 7.38 5.53 2qfbB1 PHE 892 HZ -0.43 -0.02 -0.16 -0.04 7.32 6.67 2qfbB1 VAL 893 H 0.04 0.49 0.33 -0.55 8.24 8.54 2qfbB1 VAL 893 HA -0.08 0.25 0.94 -0.75 4.13 4.48 2qfbB1 VAL 893 HB -0.03 0.00 -0.04 -0.04 2.12 2.01 2qfbB1 VAL 893 HG13 -0.06 -0.04 -0.27 -0.04 0.97 0.56 2qfbB1 VAL 893 HG23 -0.08 0.05 -0.08 -0.04 0.95 0.81 2qfbB1 VAL 894 H -0.15 0.51 0.26 -0.55 8.24 8.30 2qfbB1 VAL 894 HA -0.13 0.34 1.11 -0.75 4.13 4.70 2qfbB1 VAL 894 HB -0.26 -0.07 0.15 -0.04 2.12 1.89 2qfbB1 VAL 894 HG13 -0.19 -0.00 -0.18 -0.04 0.97 0.56 2qfbB1 VAL 894 HG23 -0.57 0.00 -0.14 -0.04 0.95 0.21 2qfbB1 GLU 895 H -0.08 0.43 0.28 -0.55 8.60 8.69 2qfbB1 GLU 895 HA -0.05 0.36 0.75 -0.75 4.29 4.60 2qfbB1 GLU 895 HB2 -0.04 0.03 -0.05 -0.04 2.09 1.98 2qfbB1 GLU 895 HB3 -0.05 -0.09 0.05 -0.04 1.99 1.86 2qfbB1 GLU 895 HG2 -0.01 -0.12 -0.44 -0.04 2.34 1.73 2qfbB1 GLU 895 HG3 -0.02 0.16 -0.23 -0.04 2.34 2.21 2qfbB1 ASP 896 H -0.02 0.59 0.06 -0.55 8.40 8.49 2qfbB1 ASP 896 HA 0.02 0.14 0.83 -0.75 4.63 4.87 2qfbB1 ASP 896 HB2 0.01 0.11 0.05 -0.04 2.71 2.84 2qfbB1 ASP 896 HB3 0.00 -0.13 0.21 -0.04 2.70 2.74 2qfbB1 ILE 897 H 0.03 0.25 0.09 -0.55 8.25 8.07 2qfbB1 ILE 897 HA 0.04 0.05 0.25 -0.75 4.18 3.76 2qfbB1 ILE 897 HB 0.06 -0.04 0.06 -0.04 1.89 1.93 2qfbB1 ILE 897 HG12 0.12 -0.00 -0.00 -0.04 1.49 1.56 2qfbB1 ILE 897 HG13 0.07 -0.03 0.17 -0.04 1.21 1.38 2qfbB1 ILE 897 HG23 0.08 0.01 -0.08 -0.04 0.93 0.90 2qfbB1 ILE 897 HD13 0.16 0.04 -0.12 -0.04 0.88 0.92 2qfbB1 ALA 898 H 0.03 -0.04 -0.32 -0.55 8.40 7.52 2qfbB1 ALA 898 HA 0.02 0.12 0.54 -0.75 4.34 4.26 2qfbB1 ALA 898 HB3 0.02 -0.03 0.12 -0.04 1.41 1.48 2qfbB1 THR 899 H 0.02 0.02 0.12 -0.55 8.28 7.89 2qfbB1 THR 899 HA 0.01 0.05 0.36 -0.75 4.39 4.05 2qfbB1 THR 899 HB 0.00 0.04 0.10 -0.04 4.32 4.42 2qfbB1 THR 899 HG23 0.01 -0.00 0.12 -0.04 1.22 1.31 2qfbB1 GLY 900 H 0.01 0.52 -0.24 -0.55 8.43 8.17 2qfbB1 GLY 900 HA2 -0.00 0.01 0.12 -0.51 4.01 3.62 2qfbB1 GLY 900 HA3 -0.00 0.19 0.69 -0.51 4.01 4.37 2qfbB1 VAL 901 H -0.01 -0.05 -0.24 -0.55 8.24 7.39 2qfbB1 VAL 901 HA -0.03 0.10 0.34 -0.75 4.13 3.79 2qfbB1 VAL 901 HB -0.02 -0.07 -0.00 -0.04 2.12 1.98 2qfbB1 VAL 901 HG13 -0.04 0.03 -0.08 -0.04 0.97 0.84 2qfbB1 VAL 901 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.89 2qfbB1 GLN 902 H -0.05 0.18 0.18 -0.55 8.47 8.24 2qfbB1 GLN 902 HA -0.07 0.30 0.93 -0.75 4.36 4.77 2qfbB1 GLN 902 HB2 -0.06 -0.03 0.05 -0.04 2.15 2.08 2qfbB1 GLN 902 HB3 -0.07 0.00 -0.12 -0.04 2.02 1.80 2qfbB1 GLN 902 HG2 -0.04 -0.02 -0.24 -0.04 2.40 2.06 2qfbB1 GLN 902 HG3 -0.03 0.09 -0.15 -0.04 2.39 2.26 2qfbB1 GLN 902 HE21 -0.02 0.02 -0.07 -0.04 6.97 6.86 2qfbB1 GLN 902 HE22 -0.03 -0.04 -0.12 -0.04 7.69 7.47 2qfbB1 THR 903 H -0.14 0.46 0.24 -0.55 8.28 8.29 2qfbB1 THR 903 HA -0.21 0.22 1.01 -0.75 4.39 4.66 2qfbB1 THR 903 HB -0.32 -0.05 0.02 -0.04 4.32 3.93 2qfbB1 THR 903 HG23 -0.70 0.01 -0.03 -0.04 1.22 0.46 2qfbB1 LEU 904 H -0.37 0.23 0.16 -0.55 8.37 7.84 2qfbB1 LEU 904 HA -0.20 0.22 1.02 -0.75 4.35 4.63 2qfbB1 LEU 904 HB2 -0.16 -0.05 0.12 -0.04 1.64 1.51 2qfbB1 LEU 904 HB3 -0.13 0.06 0.00 -0.04 1.64 1.53 2qfbB1 LEU 904 HG -0.11 0.13 0.02 -0.04 1.64 1.64 2qfbB1 LEU 904 HD13 -0.12 -0.09 -0.50 -0.04 0.93 0.18 2qfbB1 LEU 904 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.75 2qfbB1 TYR 905 H -0.07 0.32 0.13 -0.55 8.29 8.11 2qfbB1 TYR 905 HA -0.10 0.17 0.85 -0.75 4.56 4.73 2qfbB1 TYR 905 HB2 -0.27 0.05 -0.10 -0.04 3.06 2.69 2qfbB1 TYR 905 HB3 -0.15 -0.07 -0.05 -0.04 2.98 2.68 2qfbB1 TYR 905 HD2 -0.25 0.00 -0.14 -0.04 7.15 6.72 2qfbB1 TYR 905 HE2 -0.37 0.08 -0.11 -0.04 6.85 6.40 2qfbB1 SER 906 H 0.06 0.11 0.16 -0.55 8.46 8.24 2qfbB1 SER 906 HA -0.04 0.26 0.98 -0.75 4.49 4.94 2qfbB1 SER 906 HB2 -0.01 0.06 -0.02 -0.04 3.95 3.94 2qfbB1 SER 906 HB3 0.01 -0.01 0.05 -0.04 3.93 3.94 2qfbB1 LYS 907 H 0.00 0.15 0.10 -0.55 8.42 8.11 2qfbB1 LYS 907 HA -0.01 0.16 0.82 -0.75 4.32 4.54 2qfbB1 LYS 907 HB2 0.04 -0.02 0.03 -0.04 1.87 1.88 2qfbB1 LYS 907 HB3 0.06 -0.03 0.02 -0.04 1.79 1.80 2qfbB1 LYS 907 HG2 0.04 0.11 -0.03 -0.04 1.46 1.54 2qfbB1 LYS 907 HG3 0.02 -0.07 -0.50 -0.04 1.46 0.88 2qfbB1 LYS 907 HD2 0.04 0.00 -0.06 -0.04 1.69 1.63 2qfbB1 LYS 907 HD3 0.05 -0.01 -0.03 -0.04 1.68 1.65 2qfbB1 LYS 907 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 2qfbB1 LYS 907 HE3 0.03 0.02 -0.04 -0.04 2.99 2.96 2qfbB1 TRP 908 H 0.17 0.22 0.16 -0.55 7.97 7.96 2qfbB1 TRP 908 HA -0.16 0.07 0.38 -0.75 4.62 4.15 2qfbB1 TRP 908 HB2 -0.15 0.01 0.16 -0.04 3.23 3.22 2qfbB1 TRP 908 HB3 -0.47 0.13 -0.00 -0.04 3.23 2.85 2qfbB1 TRP 908 HD1 -0.06 0.03 0.15 -0.04 7.22 7.30 2qfbB1 TRP 908 HE1 -0.04 0.36 0.25 -0.04 10.20 10.74 2qfbB1 TRP 908 HE3 -0.31 0.07 0.02 -0.04 7.59 7.33 2qfbB1 TRP 908 HZ2 -0.13 0.07 -0.17 -0.04 7.44 7.17 2qfbB1 TRP 908 HZ3 -0.60 0.02 -0.10 -0.04 7.13 6.41 2qfbB1 TRP 908 HH2 -0.28 0.01 -0.15 -0.04 7.19 6.73 2qfbB1 LYS 909 H 0.12 0.05 -0.18 -0.55 8.42 7.85 2qfbB1 LYS 909 HA 0.00 0.12 0.27 -0.75 4.32 3.95 2qfbB1 LYS 909 HB2 0.02 0.06 0.06 -0.04 1.87 1.97 2qfbB1 LYS 909 HB3 0.05 -0.03 0.08 -0.04 1.79 1.85 2qfbB1 LYS 909 HG2 0.05 -0.14 -0.11 -0.04 1.46 1.22 2qfbB1 LYS 909 HG3 0.03 0.09 -0.38 -0.04 1.46 1.16 2qfbB1 LYS 909 HD2 0.04 0.04 -0.05 -0.04 1.69 1.68 2qfbB1 LYS 909 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.64 2qfbB1 LYS 909 HE2 0.04 0.01 -0.04 -0.04 2.99 2.96 2qfbB1 LYS 909 HE3 0.04 -0.04 -0.06 -0.04 2.99 2.89 2qfbB1 ASP 910 H -0.03 0.26 -0.66 -0.55 8.40 7.43 2qfbB1 ASP 910 HA -0.08 0.20 0.81 -0.75 4.63 4.80 2qfbB1 ASP 910 HB2 0.11 0.01 0.09 -0.04 2.71 2.88 2qfbB1 ASP 910 HB3 0.23 -0.00 0.06 -0.04 2.70 2.95 2qfbB1 PHE 911 H -0.18 0.35 -0.00 -0.55 8.34 7.95 2qfbB1 PHE 911 HA -0.86 0.06 0.64 -0.75 4.62 3.71 2qfbB1 PHE 911 HB2 -1.47 -0.07 -0.01 -0.04 3.15 1.56 2qfbB1 PHE 911 HB3 -0.25 0.03 0.18 -0.04 3.06 2.98 2qfbB1 PHE 911 HD2 -0.26 0.02 -0.22 -0.04 7.28 6.78 2qfbB1 PHE 911 HE2 -0.13 0.02 -0.21 -0.04 7.38 7.01 2qfbB1 PHE 911 HZ -0.24 -0.06 -0.15 -0.04 7.32 6.83 2qfbB1 HIS 912 H 0.42 0.18 0.07 -0.55 8.41 8.54 2qfbB1 HIS 912 HA -0.02 0.22 0.80 -0.75 4.63 4.87 2qfbB1 HIS 912 HB2 0.12 -0.05 0.18 -0.04 3.26 3.48 2qfbB1 HIS 912 HB3 0.03 0.02 -0.02 -0.04 3.20 3.18 2qfbB1 HIS 912 HD2 0.01 -0.02 -0.06 -0.04 6.97 6.85 2qfbB1 HIS 912 HE1 0.10 -0.05 0.08 -0.04 7.75 7.83 2qfbB1 PHE 913 H -0.37 0.33 0.12 -0.55 8.34 7.87 2qfbB1 PHE 913 HA 0.02 0.17 0.70 -0.75 4.62 4.76 2qfbB1 PHE 913 HB2 -0.08 -0.03 -0.01 -0.04 3.15 2.98 2qfbB1 PHE 913 HB3 -0.18 -0.03 -0.17 -0.04 3.06 2.63 2qfbB1 PHE 913 HD2 -0.83 0.07 -0.24 -0.04 7.28 6.24 2qfbB1 PHE 913 HE2 -0.21 0.03 -0.08 -0.04 7.38 7.09 2qfbB1 PHE 913 HZ -0.31 -0.05 -0.13 -0.04 7.32 6.78 2qfbB1 GLU 914 H 0.10 0.13 0.01 -0.55 8.60 8.30 2qfbB1 GLU 914 HA -0.12 0.05 0.44 -0.75 4.29 3.90 2qfbB1 GLU 914 HB2 0.00 0.08 0.05 -0.04 2.09 2.19 2qfbB1 GLU 914 HB3 0.03 -0.04 0.08 -0.04 1.99 2.02 2qfbB1 GLU 914 HG2 -0.06 0.01 -0.35 -0.04 2.34 1.91 2qfbB1 GLU 914 HG3 -0.04 0.00 -0.05 -0.04 2.34 2.21 2qfbB1 LYS 915 H -0.26 0.15 0.13 -0.55 8.42 7.89 2qfbB1 LYS 915 HA -0.28 0.17 0.84 -0.75 4.32 4.29 2qfbB1 LYS 915 HB2 -0.30 -0.02 0.13 -0.04 1.87 1.64 2qfbB1 LYS 915 HB3 -0.33 -0.00 -0.10 -0.04 1.79 1.32 2qfbB1 LYS 915 HG2 -1.37 -0.03 -0.21 -0.04 1.46 -0.19 2qfbB1 LYS 915 HG3 -0.99 0.26 -0.12 -0.04 1.46 0.57 2qfbB1 LYS 915 HD2 -0.27 -0.02 -0.02 -0.04 1.69 1.33 2qfbB1 LYS 915 HD3 -0.09 -0.05 -0.09 -0.04 1.68 1.41 2qfbB1 LYS 915 HE2 -0.73 -0.07 -0.02 -0.04 2.99 2.13 2qfbB1 LYS 915 HE3 -0.61 0.01 0.06 -0.04 2.99 2.42 2qfbB1 ILE 916 H -0.07 0.28 0.08 -0.55 8.25 7.99 2qfbB1 ILE 916 HA -0.09 0.09 0.48 -0.75 4.18 3.91 2qfbB1 ILE 916 HB -0.06 0.06 0.07 -0.04 1.89 1.91 2qfbB1 ILE 916 HG12 -0.02 0.10 0.07 -0.04 1.49 1.60 2qfbB1 ILE 916 HG13 -0.03 0.00 0.02 -0.04 1.21 1.16 2qfbB1 ILE 916 HG23 -0.07 0.03 -0.02 -0.04 0.93 0.83 2qfbB1 ILE 916 HD13 -0.04 -0.04 -0.16 -0.04 0.88 0.61 2qfbB1 PRO 917 HA -0.11 0.11 0.64 -0.51 4.44 4.57 2qfbB1 PRO 917 HB2 -0.05 -0.03 0.09 -0.04 2.28 2.24 2qfbB1 PRO 917 HB3 -0.05 0.06 0.12 -0.04 2.02 2.11 2qfbB1 PRO 917 HG2 -0.07 -0.02 0.10 -0.04 2.03 2.00 2qfbB1 PRO 917 HG3 -0.10 0.09 0.05 -0.04 2.03 2.03 2qfbB1 PRO 917 HD2 -0.07 0.04 0.24 -0.04 3.68 3.84 2qfbB1 PRO 917 HD3 -0.10 0.39 0.37 -0.04 3.65 4.27 2qfbB1 PHE 918 H 0.04 0.51 0.14 -0.55 8.34 8.48 2qfbB1 PHE 918 HA -0.10 0.02 0.27 -0.75 4.62 4.06 2qfbB1 PHE 918 HB2 -0.15 -0.03 -0.28 -0.04 3.15 2.64 2qfbB1 PHE 918 HB3 -0.08 -0.03 -0.02 -0.04 3.06 2.90 2qfbB1 PHE 918 HD2 0.02 -0.02 -0.24 -0.04 7.28 7.00 2qfbB1 PHE 918 HE2 0.03 0.00 -0.13 -0.04 7.38 7.24 2qfbB1 PHE 918 HZ -0.32 0.07 -0.13 -0.04 7.32 6.90 2qfbB1 ASP 919 H -0.92 0.16 0.06 -0.55 8.40 7.16 2qfbB1 ASP 919 HA -0.20 0.25 0.98 -0.75 4.63 4.90 2qfbB1 ASP 919 HB2 -0.17 0.17 -0.09 -0.04 2.71 2.58 2qfbB1 ASP 919 HB3 -0.27 -0.02 0.16 -0.04 2.70 2.53 2qfbB1 PRO 920 HA 0.12 0.10 0.30 -0.51 4.44 4.45 2qfbB1 PRO 920 HB2 0.12 -0.03 0.06 -0.04 2.28 2.40 2qfbB1 PRO 920 HB3 0.37 0.09 0.09 -0.04 2.02 2.53 2qfbB1 PRO 920 HG2 0.18 0.02 0.08 -0.04 2.03 2.27 2qfbB1 PRO 920 HG3 0.51 0.04 0.06 -0.04 2.03 2.60 2qfbB1 PRO 920 HD2 0.02 0.05 0.16 -0.04 3.68 3.87 2qfbB1 PRO 920 HD3 0.14 0.25 0.11 -0.04 3.65 4.11 2qfbB1 ALA 921 H -0.04 0.01 -0.30 -0.55 8.40 7.53 2qfbB1 ALA 921 HA 0.02 0.06 0.33 -0.75 4.34 3.99 2qfbB1 ALA 921 HB3 -0.03 -0.03 0.02 -0.04 1.41 1.33 2qfbB1 GLU 922 H -0.17 0.11 -0.19 -0.55 8.60 7.81 2qfbB1 GLU 922 HA -0.09 -0.16 0.33 -0.75 4.29 3.62 2qfbB1 GLU 922 HB2 -0.18 -0.07 0.13 -0.04 2.09 1.93 2qfbB1 GLU 922 HB3 -0.30 0.14 0.13 -0.04 1.99 1.92 2qfbB1 GLU 922 HG2 -0.14 -0.00 -0.20 -0.04 2.34 1.96 2qfbB1 GLU 922 HG3 -0.10 -0.09 -0.03 -0.04 2.34 2.08 2qfbB1 MET 923 H -0.06 0.01 0.10 -0.55 8.47 7.98 2qfbB1 MET 923 HA -0.03 -0.02 0.22 -0.75 4.52 3.93 2qfbB1 MET 923 HB2 -0.08 0.48 0.42 -0.04 2.15 2.93 2qfbB1 MET 923 HB3 -0.02 -0.04 0.15 -0.04 2.03 2.08 2qfbB1 MET 923 HG2 -0.03 -0.03 0.00 -0.04 2.63 2.53 2qfbB1 MET 923 HG3 -0.06 0.00 -0.19 -0.04 2.56 2.27 2qfbB1 MET 923 HE3 -0.03 0.00 0.02 -0.04 2.10 2.05