============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 5 1.000 16.178 -7.973 55.817 -99.200 -91.000 TRP 23 1.040 17.921 -6.790 37.853 -99.200 -91.000 TRP6 23 1.020 18.021 -8.701 39.230 -99.200 -91.000 TYR 31 0.840 10.317 1.234 44.922 -99.200 -91.000 HIS 39 0.900 14.275 7.251 55.612 -99.200 -91.000 TYR 48 0.840 31.057 1.631 48.759 -99.200 -91.000 HIS 71 0.900 34.567 -2.080 62.214 -99.200 -91.000 PHE 77 1.000 20.251 -3.034 65.191 -99.200 -91.000 PHE 85 1.000 14.777 2.073 53.415 -99.200 -91.000 PHE 87 1.000 20.970 -0.734 48.153 -99.200 -91.000 TYR 93 0.840 19.322 -8.477 51.828 -99.200 -91.000 PHE 96 1.000 21.851 -5.353 60.123 -99.200 -91.000 TYR 99 0.840 18.681 -7.806 65.593 -99.200 -91.000 TYR 104 0.840 10.395 -0.360 52.111 -99.200 -91.000 HIS 109 0.900 6.210 -11.198 37.721 -99.200 -91.000 HIS 110 0.900 14.256 -13.653 32.165 -99.200 -91.000 PHE 112 1.000 17.195 -11.636 35.082 -99.200 -91.000 PHE 117 1.000 20.560 -18.315 44.366 -99.200 -91.000 PHE 118 1.000 15.331 -11.409 50.665 -99.200 -91.000 TRP 126 1.040 7.470 -11.126 57.016 -99.200 -91.000 TRP6 126 1.020 8.328 -9.044 57.710 -99.200 -91.000 PHE 130 1.000 2.564 0.946 46.738 -99.200 -91.000 TYR 142 0.840 15.026 -9.004 31.751 -99.200 -91.000 TYR 144 0.840 10.691 -3.285 37.011 -99.200 -91.000 TYR 145 0.840 3.867 -7.067 38.811 -99.200 -91.000 TYR 146 0.840 9.139 -0.764 41.861 -99.200 -91.000 HIS 147 0.900 5.005 -7.817 45.233 -99.200 -91.000 TYR 149 0.840 5.607 -8.743 50.889 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fl8H1 MET 1 HA 0.01 0.04 0.24 -0.75 4.52 4.06 3fl8H1 MET 1 HB2 0.01 0.32 0.10 -0.04 2.15 2.54 3fl8H1 MET 1 HB3 -0.03 -0.12 0.03 -0.04 2.03 1.87 3fl8H1 MET 1 HG2 0.03 -0.08 -1.03 -0.04 2.63 1.51 3fl8H1 MET 1 HG3 0.04 -0.01 -0.33 -0.04 2.56 2.22 3fl8H1 MET 1 HE3 0.15 0.04 -0.05 -0.04 2.10 2.20 3fl8H1 ILE 2 H -0.00 0.44 0.01 -0.55 8.25 8.14 3fl8H1 ILE 2 HA 0.03 0.11 0.77 -0.75 4.18 4.33 3fl8H1 ILE 2 HB -0.05 0.06 0.34 -0.04 1.89 2.19 3fl8H1 ILE 2 HG12 0.02 -0.02 -0.01 -0.04 1.49 1.44 3fl8H1 ILE 2 HG13 0.01 0.08 0.01 -0.04 1.21 1.27 3fl8H1 ILE 2 HG23 0.00 -0.04 -0.18 -0.04 0.93 0.67 3fl8H1 ILE 2 HD13 0.02 -0.02 0.01 -0.04 0.88 0.85 3fl8H1 VAL 3 H 0.08 0.26 0.22 -0.55 8.24 8.25 3fl8H1 VAL 3 HA 0.06 0.13 0.92 -0.75 4.13 4.49 3fl8H1 VAL 3 HB 0.23 0.15 0.18 -0.04 2.12 2.64 3fl8H1 VAL 3 HG13 0.34 -0.04 -0.20 -0.04 0.97 1.03 3fl8H1 VAL 3 HG23 0.29 0.02 -0.10 -0.04 0.95 1.13 3fl8H1 SER 4 H -0.06 0.73 0.34 -0.55 8.46 8.92 3fl8H1 SER 4 HA 0.16 0.22 1.17 -0.75 4.49 5.28 3fl8H1 SER 4 HB2 -0.69 0.16 0.07 -0.04 3.95 3.45 3fl8H1 SER 4 HB3 0.25 0.00 -0.12 -0.04 3.93 4.02 3fl8H1 PHE 5 H 0.31 0.55 0.41 -0.55 8.34 9.06 3fl8H1 PHE 5 HA 0.32 0.15 0.95 -0.75 4.62 5.28 3fl8H1 PHE 5 HB2 0.11 -0.03 0.20 -0.04 3.15 3.39 3fl8H1 PHE 5 HB3 0.11 -0.00 -0.06 -0.04 3.06 3.06 3fl8H1 PHE 5 HD2 0.26 -0.01 -0.22 -0.04 7.28 7.26 3fl8H1 PHE 5 HE2 0.22 -0.00 -0.14 -0.04 7.38 7.42 3fl8H1 PHE 5 HZ 0.31 0.08 -0.24 -0.04 7.32 7.43 3fl8H1 MET 6 H 0.43 0.68 0.21 -0.55 8.47 9.25 3fl8H1 MET 6 HA 0.36 0.22 0.97 -0.75 4.52 5.31 3fl8H1 MET 6 HB2 0.35 0.02 -0.08 -0.04 2.15 2.40 3fl8H1 MET 6 HB3 0.44 0.01 0.01 -0.04 2.03 2.46 3fl8H1 MET 6 HG2 0.32 0.00 -0.09 -0.04 2.63 2.82 3fl8H1 MET 6 HG3 0.20 -0.06 -0.28 -0.04 2.56 2.38 3fl8H1 MET 6 HE3 -0.30 0.01 -0.08 -0.04 2.10 1.69 3fl8H1 VAL 7 H 0.14 0.79 0.32 -0.55 8.24 8.94 3fl8H1 VAL 7 HA -0.00 0.16 0.85 -0.75 4.13 4.38 3fl8H1 VAL 7 HB -0.40 0.04 -0.31 -0.04 2.12 1.41 3fl8H1 VAL 7 HG13 -0.72 -0.00 -0.15 -0.04 0.97 0.06 3fl8H1 VAL 7 HG23 -0.32 -0.02 -0.14 -0.04 0.95 0.42 3fl8H1 ALA 8 H 0.04 0.24 0.18 -0.55 8.40 8.32 3fl8H1 ALA 8 HA 0.03 0.22 0.93 -0.75 4.34 4.76 3fl8H1 ALA 8 HB3 0.19 -0.01 0.05 -0.04 1.41 1.60 3fl8H1 MET 9 H -0.08 0.78 0.34 -0.55 8.47 8.96 3fl8H1 MET 9 HA 0.20 0.34 0.94 -0.75 4.52 5.24 3fl8H1 MET 9 HB2 0.10 -0.15 -0.12 -0.04 2.15 1.94 3fl8H1 MET 9 HB3 -0.01 -0.02 -0.34 -0.04 2.03 1.61 3fl8H1 MET 9 HG2 -0.09 0.05 -0.08 -0.04 2.63 2.47 3fl8H1 MET 9 HG3 -0.00 0.10 -0.20 -0.04 2.56 2.42 3fl8H1 MET 9 HE3 0.01 0.01 -0.11 -0.04 2.10 1.97 3fl8H1 ASP 10 H 0.12 0.25 0.22 -0.55 8.40 8.44 3fl8H1 ASP 10 HA -0.06 0.27 0.94 -0.75 4.63 5.03 3fl8H1 ASP 10 HB2 0.24 0.40 0.38 -0.04 2.71 3.69 3fl8H1 ASP 10 HB3 0.26 0.01 0.11 -0.04 2.70 3.04 3fl8H1 GLU 11 H 0.05 0.47 0.36 -0.55 8.60 8.94 3fl8H1 GLU 11 HA -0.00 0.13 0.40 -0.75 4.29 4.06 3fl8H1 GLU 11 HB2 -0.02 -0.05 -0.01 -0.04 2.09 1.98 3fl8H1 GLU 11 HB3 -0.04 0.03 0.05 -0.04 1.99 1.99 3fl8H1 GLU 11 HG2 -0.07 0.04 0.05 -0.04 2.34 2.32 3fl8H1 GLU 11 HG3 -0.00 0.02 0.22 -0.04 2.34 2.54 3fl8H1 ASN 12 H 0.11 -0.04 -0.25 -0.55 8.53 7.80 3fl8H1 ASN 12 HA 0.09 0.29 0.86 -0.75 4.76 5.25 3fl8H1 ASN 12 HB2 0.21 -0.07 0.06 -0.04 2.88 3.04 3fl8H1 ASN 12 HB3 0.17 0.05 0.15 -0.04 2.79 3.12 3fl8H1 ASN 12 HD21 0.01 0.00 -0.13 -0.04 7.03 6.88 3fl8H1 ASN 12 HD22 0.04 0.14 -0.09 -0.04 7.74 7.79 3fl8H1 ARG 13 H 0.12 0.51 -0.32 -0.55 8.46 8.22 3fl8H1 ARG 13 HA 0.16 0.12 0.24 -0.75 4.34 4.11 3fl8H1 ARG 13 HB2 0.35 0.17 0.05 -0.04 1.90 2.42 3fl8H1 ARG 13 HB3 0.29 0.01 0.18 -0.04 1.80 2.24 3fl8H1 ARG 13 HG2 0.14 0.04 -0.15 -0.04 1.67 1.66 3fl8H1 ARG 13 HG3 0.13 -0.05 -0.51 -0.04 1.67 1.20 3fl8H1 ARG 13 HD2 0.08 -0.08 -0.13 -0.04 3.22 3.05 3fl8H1 ARG 13 HD3 0.16 0.38 -0.10 -0.04 3.22 3.62 3fl8H1 VAL 14 H 0.16 -0.08 -0.38 -0.55 8.24 7.38 3fl8H1 VAL 14 HA -0.47 0.22 0.65 -0.75 4.13 3.77 3fl8H1 VAL 14 HB 0.18 -0.14 0.09 -0.04 2.12 2.21 3fl8H1 VAL 14 HG13 -0.08 0.03 -0.15 -0.04 0.97 0.73 3fl8H1 VAL 14 HG23 -0.11 0.04 -0.08 -0.04 0.95 0.75 3fl8H1 ILE 15 H -0.15 0.53 0.46 -0.55 8.25 8.53 3fl8H1 ILE 15 HA 0.20 0.32 1.04 -0.75 4.18 4.99 3fl8H1 ILE 15 HB 0.07 0.01 0.16 -0.04 1.89 2.09 3fl8H1 ILE 15 HG12 0.06 0.03 -0.28 -0.04 1.49 1.27 3fl8H1 ILE 15 HG13 -0.00 -0.05 -0.31 -0.04 1.21 0.81 3fl8H1 ILE 15 HG23 0.15 0.08 -0.14 -0.04 0.93 0.99 3fl8H1 ILE 15 HD13 0.24 -0.03 -0.19 -0.04 0.88 0.86 3fl8H1 GLY 16 H -0.20 0.14 0.29 -0.55 8.43 8.11 3fl8H1 GLY 16 HA2 -0.33 0.33 0.65 -0.51 4.01 4.15 3fl8H1 GLY 16 HA3 -0.18 -0.03 0.32 -0.51 4.01 3.61 3fl8H1 LYS 17 H -0.22 0.87 0.31 -0.55 8.42 8.82 3fl8H1 LYS 17 HA -0.10 -0.11 0.73 -0.75 4.32 4.09 3fl8H1 LYS 17 HB2 -0.10 0.20 0.17 -0.04 1.87 2.10 3fl8H1 LYS 17 HB3 -0.15 0.05 0.04 -0.04 1.79 1.69 3fl8H1 LYS 17 HG2 -0.03 0.06 -0.06 -0.04 1.46 1.40 3fl8H1 LYS 17 HG3 -0.05 0.02 -0.31 -0.04 1.46 1.08 3fl8H1 LYS 17 HD2 -0.04 -0.19 0.03 -0.04 1.69 1.45 3fl8H1 LYS 17 HD3 -0.02 -0.03 -0.30 -0.04 1.68 1.30 3fl8H1 LYS 17 HE2 0.01 0.02 -0.10 -0.04 2.99 2.89 3fl8H1 LYS 17 HE3 -0.01 0.02 -0.08 -0.04 2.99 2.88 3fl8H1 ASP 18 H -0.05 0.12 0.09 -0.55 8.40 8.01 3fl8H1 ASP 18 HA -0.04 0.02 0.33 -0.75 4.63 4.19 3fl8H1 ASP 18 HB2 -0.05 0.11 -0.32 -0.04 2.71 2.41 3fl8H1 ASP 18 HB3 -0.04 0.06 0.17 -0.04 2.70 2.86 3fl8H1 ASN 19 H -0.07 -0.08 -0.34 -0.55 8.53 7.49 3fl8H1 ASN 19 HA -0.08 -0.09 0.22 -0.75 4.76 4.06 3fl8H1 ASN 20 H -0.15 0.29 -0.14 -0.55 8.53 7.98 3fl8H1 ASN 20 HA -0.17 0.13 0.38 -0.75 4.76 4.35 3fl8H1 ASN 20 HB2 -0.13 0.04 -0.12 -0.04 2.88 2.62 3fl8H1 ASN 20 HB3 -0.18 -0.01 0.12 -0.04 2.79 2.68 3fl8H1 ASN 20 HD21 -0.07 -0.01 0.03 -0.04 7.03 6.94 3fl8H1 ASN 20 HD22 -0.08 -0.05 -0.07 -0.04 7.74 7.49 3fl8H1 LEU 21 H -0.32 0.22 0.15 -0.55 8.37 7.87 3fl8H1 LEU 21 HA -0.84 0.11 0.72 -0.75 4.35 3.59 3fl8H1 LEU 21 HB2 -0.57 0.11 0.20 -0.04 1.64 1.33 3fl8H1 LEU 21 HB3 -1.61 -0.09 0.06 -0.04 1.64 -0.05 3fl8H1 LEU 21 HG -0.34 -0.01 0.04 -0.04 1.64 1.29 3fl8H1 LEU 21 HD13 -0.18 -0.01 0.00 -0.04 0.93 0.70 3fl8H1 LEU 21 HD23 -0.52 0.01 0.00 -0.04 0.89 0.35 3fl8H1 PRO 22 HA -0.23 0.12 0.36 -0.51 4.44 4.18 3fl8H1 PRO 22 HB2 -0.56 -0.05 -0.11 -0.04 2.28 1.52 3fl8H1 PRO 22 HB3 -0.05 0.07 0.09 -0.04 2.02 2.08 3fl8H1 PRO 22 HG2 -0.26 -0.05 -0.14 -0.04 2.03 1.53 3fl8H1 PRO 22 HG3 -0.28 0.06 -0.10 -0.04 2.03 1.67 3fl8H1 PRO 22 HD2 -2.15 0.09 0.04 -0.04 3.68 1.62 3fl8H1 PRO 22 HD3 -0.80 0.16 0.19 -0.04 3.65 3.16 3fl8H1 TRP 23 H -1.27 0.05 -0.49 -0.55 7.97 5.72 3fl8H1 TRP 23 HA -0.06 0.23 0.84 -0.75 4.62 4.87 3fl8H1 TRP 23 HB2 -0.09 -0.02 -0.10 -0.04 3.23 2.98 3fl8H1 TRP 23 HB3 -0.91 -0.00 -0.19 -0.04 3.23 2.08 3fl8H1 TRP 23 HD1 -0.17 -0.10 -0.40 -0.04 7.22 6.52 3fl8H1 TRP 23 HE1 -0.16 0.02 -0.12 -0.04 10.20 9.91 3fl8H1 TRP 23 HE3 -1.91 -0.03 -0.21 -0.04 7.59 5.40 3fl8H1 TRP 23 HZ2 -0.15 0.09 -0.16 -0.04 7.44 7.18 3fl8H1 TRP 23 HZ3 -0.33 -0.08 -0.15 -0.04 7.13 6.53 3fl8H1 TRP 23 HH2 -0.16 0.25 -0.00 -0.04 7.19 7.24 3fl8H1 ARG 24 H 0.29 0.21 0.04 -0.55 8.46 8.45 3fl8H1 ARG 24 HA 0.06 0.17 0.89 -0.75 4.34 4.70 3fl8H1 ARG 24 HB2 0.03 0.06 -0.07 -0.04 1.90 1.87 3fl8H1 ARG 24 HB3 0.08 0.01 0.19 -0.04 1.80 2.04 3fl8H1 ARG 24 HG2 0.04 0.02 -0.05 -0.04 1.67 1.63 3fl8H1 ARG 24 HG3 0.02 -0.02 0.00 -0.04 1.67 1.64 3fl8H1 ARG 24 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 3fl8H1 ARG 24 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.20 3fl8H1 LEU 25 H 0.18 0.22 -0.10 -0.55 8.37 8.12 3fl8H1 LEU 25 HA 0.04 0.35 1.02 -0.75 4.35 5.01 3fl8H1 LEU 25 HB2 -0.07 -0.01 0.10 -0.04 1.64 1.63 3fl8H1 LEU 25 HB3 -0.30 -0.07 0.06 -0.04 1.64 1.30 3fl8H1 LEU 25 HG 0.12 -0.10 -0.44 -0.04 1.64 1.18 3fl8H1 LEU 25 HD13 -0.90 0.01 -0.19 -0.04 0.93 -0.19 3fl8H1 LEU 25 HD23 -0.02 0.08 -0.09 -0.04 0.89 0.81 3fl8H1 PRO 26 HA 0.06 0.09 0.37 -0.51 4.44 4.45 3fl8H1 PRO 26 HB2 0.05 -0.01 -0.02 -0.04 2.28 2.26 3fl8H1 PRO 26 HB3 0.04 0.08 0.05 -0.04 2.02 2.15 3fl8H1 PRO 26 HG2 0.04 0.05 0.05 -0.04 2.03 2.13 3fl8H1 PRO 26 HG3 0.03 0.06 0.05 -0.04 2.03 2.13 3fl8H1 PRO 26 HD2 0.05 0.25 0.17 -0.04 3.68 4.11 3fl8H1 PRO 26 HD3 0.05 0.18 -0.29 -0.04 3.65 3.55 3fl8H1 SER 27 H 0.10 0.17 -0.25 -0.55 8.46 7.93 3fl8H1 SER 27 HA 0.13 0.11 0.38 -0.75 4.49 4.34 3fl8H1 SER 27 HB2 0.13 0.02 0.04 -0.04 3.95 4.10 3fl8H1 SER 27 HB3 0.25 0.05 0.03 -0.04 3.93 4.23 3fl8H1 GLU 28 H 0.11 0.17 -0.26 -0.55 8.60 8.07 3fl8H1 GLU 28 HA 0.50 0.04 0.41 -0.75 4.29 4.49 3fl8H1 GLU 28 HB2 -0.22 -0.05 0.06 -0.04 2.09 1.84 3fl8H1 GLU 28 HB3 0.10 0.09 0.03 -0.04 1.99 2.17 3fl8H1 GLU 28 HG2 0.32 -0.02 -0.04 -0.04 2.34 2.56 3fl8H1 GLU 28 HG3 -0.12 -0.02 -0.09 -0.04 2.34 2.07 3fl8H1 LEU 29 H 0.13 0.39 -0.16 -0.55 8.37 8.18 3fl8H1 LEU 29 HA 0.15 0.04 0.37 -0.75 4.35 4.15 3fl8H1 LEU 29 HB2 0.08 0.12 0.11 -0.04 1.64 1.91 3fl8H1 LEU 29 HB3 0.08 0.03 0.03 -0.04 1.64 1.73 3fl8H1 LEU 29 HG 0.10 0.03 -0.02 -0.04 1.64 1.71 3fl8H1 LEU 29 HD13 0.04 0.01 -0.03 -0.04 0.93 0.90 3fl8H1 LEU 29 HD23 0.12 -0.00 -0.06 -0.04 0.89 0.91 3fl8H1 GLN 30 H 0.12 0.39 -0.26 -0.55 8.47 8.17 3fl8H1 GLN 30 HA 0.03 0.05 0.46 -0.75 4.36 4.15 3fl8H1 GLN 30 HB2 0.07 0.06 0.11 -0.04 2.15 2.36 3fl8H1 GLN 30 HB3 0.10 0.09 0.04 -0.04 2.02 2.20 3fl8H1 GLN 30 HG2 0.04 -0.03 -0.02 -0.04 2.40 2.35 3fl8H1 GLN 30 HG3 0.02 -0.01 0.00 -0.04 2.39 2.37 3fl8H1 GLN 30 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 3fl8H1 GLN 30 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 3fl8H1 TYR 31 H 0.23 0.40 -0.27 -0.55 8.29 8.09 3fl8H1 TYR 31 HA -0.11 0.03 0.49 -0.75 4.56 4.22 3fl8H1 TYR 31 HB2 -0.26 -0.05 0.08 -0.04 3.06 2.79 3fl8H1 TYR 31 HB3 0.00 0.24 0.19 -0.04 2.98 3.36 3fl8H1 TYR 31 HD2 -0.22 0.02 -0.12 -0.04 7.15 6.79 3fl8H1 TYR 31 HE2 -0.01 0.01 -0.13 -0.04 6.85 6.68 3fl8H1 VAL 32 H 0.16 0.40 -0.17 -0.55 8.24 8.07 3fl8H1 VAL 32 HA -0.14 0.01 0.32 -0.75 4.13 3.57 3fl8H1 VAL 32 HB 0.12 0.15 0.15 -0.04 2.12 2.50 3fl8H1 VAL 32 HG13 0.16 0.00 -0.19 -0.04 0.97 0.90 3fl8H1 VAL 32 HG23 0.24 0.02 -0.06 -0.04 0.95 1.11 3fl8H1 LYS 33 H -0.03 0.49 -0.20 -0.55 8.42 8.12 3fl8H1 LYS 33 HA -0.13 0.04 0.27 -0.75 4.32 3.75 3fl8H1 LYS 33 HB2 -0.04 -0.00 0.07 -0.04 1.87 1.86 3fl8H1 LYS 33 HB3 -0.04 0.04 0.14 -0.04 1.79 1.89 3fl8H1 LYS 33 HG2 -0.07 0.01 -0.26 -0.04 1.46 1.11 3fl8H1 LYS 33 HG3 -0.07 0.03 -0.03 -0.04 1.46 1.35 3fl8H1 LYS 33 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 3fl8H1 LYS 33 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.54 3fl8H1 LYS 33 HE2 -0.04 -0.01 -0.06 -0.04 2.99 2.84 3fl8H1 LYS 33 HE3 -0.04 0.08 -0.03 -0.04 2.99 2.96 3fl8H1 LYS 34 H -0.13 0.51 -0.19 -0.55 8.42 8.05 3fl8H1 LYS 34 HA -0.11 0.00 0.40 -0.75 4.32 3.86 3fl8H1 LYS 34 HB2 -0.08 -0.03 0.10 -0.04 1.87 1.82 3fl8H1 LYS 34 HB3 -0.19 0.06 0.16 -0.04 1.79 1.78 3fl8H1 LYS 34 HG2 -0.14 0.04 -0.26 -0.04 1.46 1.06 3fl8H1 LYS 34 HG3 -0.08 -0.03 0.01 -0.04 1.46 1.32 3fl8H1 LYS 34 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.56 3fl8H1 LYS 34 HD3 -0.06 -0.02 -0.04 -0.04 1.68 1.52 3fl8H1 LYS 34 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 3fl8H1 LYS 34 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 3fl8H1 THR 35 H -0.42 0.55 -0.21 -0.55 8.28 7.66 3fl8H1 THR 35 HA -0.26 0.01 0.32 -0.75 4.39 3.71 3fl8H1 THR 35 HB -0.63 0.05 0.05 -0.04 4.32 3.75 3fl8H1 THR 35 HG23 -0.45 -0.02 -0.11 -0.04 1.22 0.60 3fl8H1 THR 36 H -0.37 0.49 -0.23 -0.55 8.28 7.62 3fl8H1 THR 36 HA -0.66 0.12 0.41 -0.75 4.39 3.52 3fl8H1 THR 36 HB -0.37 -0.01 0.04 -0.04 4.32 3.95 3fl8H1 THR 36 HG23 -1.06 -0.03 -0.09 -0.04 1.22 -0.01 3fl8H1 MET 37 H -0.12 0.26 -0.57 -0.55 8.47 7.49 3fl8H1 MET 37 HA -0.09 -0.01 0.39 -0.75 4.52 4.06 3fl8H1 MET 37 HB2 -0.09 0.13 0.13 -0.04 2.15 2.28 3fl8H1 MET 37 HB3 -0.06 0.04 0.12 -0.04 2.03 2.09 3fl8H1 MET 37 HG2 -0.08 0.01 -0.22 -0.04 2.63 2.31 3fl8H1 MET 37 HG3 -0.07 -0.03 0.02 -0.04 2.56 2.44 3fl8H1 MET 37 HE3 -0.04 0.02 -0.00 -0.04 2.10 2.03 3fl8H1 GLY 38 H -0.09 0.26 0.29 -0.55 8.43 8.34 3fl8H1 GLY 38 HA2 -0.13 -0.01 0.41 -0.51 4.01 3.77 3fl8H1 GLY 38 HA3 -0.24 0.03 0.54 -0.51 4.01 3.84 3fl8H1 HIS 39 H 0.00 0.50 -0.02 -0.55 8.41 8.35 3fl8H1 HIS 39 HA 0.05 0.14 0.90 -0.75 4.63 4.96 3fl8H1 HIS 39 HB2 0.27 0.00 -0.08 -0.04 3.26 3.41 3fl8H1 HIS 39 HB3 0.21 0.17 0.07 -0.04 3.20 3.61 3fl8H1 HIS 39 HD2 0.05 -0.10 0.14 -0.04 6.97 7.02 3fl8H1 HIS 39 HE1 0.07 -0.04 -0.07 -0.04 7.75 7.66 3fl8H1 PRO 40 HA 0.02 0.09 0.64 -0.51 4.44 4.68 3fl8H1 PRO 40 HB2 0.05 -0.09 0.03 -0.04 2.28 2.22 3fl8H1 PRO 40 HB3 0.02 -0.01 0.05 -0.04 2.02 2.04 3fl8H1 PRO 40 HG2 0.06 0.08 0.03 -0.04 2.03 2.15 3fl8H1 PRO 40 HG3 0.04 -0.01 0.08 -0.04 2.03 2.10 3fl8H1 PRO 40 HD2 0.16 0.38 0.38 -0.04 3.68 4.56 3fl8H1 PRO 40 HD3 0.11 0.14 0.25 -0.04 3.65 4.11 3fl8H1 LEU 41 H -0.03 0.60 0.37 -0.55 8.37 8.76 3fl8H1 LEU 41 HA 0.01 0.21 0.97 -0.75 4.35 4.79 3fl8H1 LEU 41 HB2 -0.14 -0.05 0.16 -0.04 1.64 1.57 3fl8H1 LEU 41 HB3 -0.27 -0.05 -0.06 -0.04 1.64 1.22 3fl8H1 LEU 41 HG -0.19 0.12 -0.07 -0.04 1.64 1.46 3fl8H1 LEU 41 HD13 -0.54 -0.02 -0.07 -0.04 0.93 0.26 3fl8H1 LEU 41 HD23 -0.38 0.02 -0.02 -0.04 0.89 0.46 3fl8H1 ILE 42 H 0.03 0.81 0.32 -0.55 8.25 8.86 3fl8H1 ILE 42 HA -0.04 0.35 1.00 -0.75 4.18 4.73 3fl8H1 ILE 42 HB -0.20 -0.13 0.13 -0.04 1.89 1.65 3fl8H1 ILE 42 HG12 -0.06 0.06 -0.27 -0.04 1.49 1.18 3fl8H1 ILE 42 HG13 -0.22 -0.02 -0.19 -0.04 1.21 0.74 3fl8H1 ILE 42 HG23 -0.17 -0.02 -0.17 -0.04 0.93 0.53 3fl8H1 ILE 42 HD13 -0.04 0.03 -0.31 -0.04 0.88 0.52 3fl8H1 MET 43 H -0.01 0.73 0.31 -0.55 8.47 8.96 3fl8H1 MET 43 HA 0.00 0.09 0.95 -0.75 4.52 4.81 3fl8H1 MET 43 HB2 0.12 -0.05 -0.07 -0.04 2.15 2.12 3fl8H1 MET 43 HB3 0.22 0.02 -0.33 -0.04 2.03 1.90 3fl8H1 MET 43 HG2 0.07 0.11 -0.15 -0.04 2.63 2.62 3fl8H1 MET 43 HG3 0.15 0.02 -0.22 -0.04 2.56 2.47 3fl8H1 MET 43 HE3 -0.05 0.01 -0.19 -0.04 2.10 1.84 3fl8H1 GLY 44 H -0.03 0.44 0.31 -0.55 8.43 8.60 3fl8H1 GLY 44 HA2 0.00 0.26 0.73 -0.51 4.01 4.49 3fl8H1 GLY 44 HA3 -0.00 -0.12 0.47 -0.51 4.01 3.84 3fl8H1 ARG 45 H 0.01 0.32 0.25 -0.55 8.46 8.48 3fl8H1 ARG 45 HA 0.05 0.18 0.39 -0.75 4.34 4.20 3fl8H1 LYS 46 H 0.03 0.04 -0.04 -0.55 8.42 7.90 3fl8H1 LYS 46 HA 0.02 0.13 0.42 -0.75 4.32 4.14 3fl8H1 ASN 47 H 0.01 -0.03 -0.14 -0.55 8.53 7.82 3fl8H1 ASN 47 HA -0.02 0.01 0.30 -0.75 4.76 4.29 3fl8H1 ASN 47 HB2 -0.02 -0.20 0.08 -0.04 2.88 2.70 3fl8H1 ASN 47 HB3 0.05 0.18 -0.08 -0.04 2.79 2.90 3fl8H1 ASN 47 HD21 -0.13 0.19 -0.13 -0.04 7.03 6.93 3fl8H1 ASN 47 HD22 0.15 0.01 -0.28 -0.04 7.74 7.57 3fl8H1 TYR 48 H 0.15 0.46 -0.42 -0.55 8.29 7.94 3fl8H1 TYR 48 HA 0.03 0.04 0.40 -0.75 4.56 4.28 3fl8H1 TYR 48 HB2 0.00 -0.02 -0.01 -0.04 3.06 2.99 3fl8H1 TYR 48 HB3 -0.01 0.07 0.13 -0.04 2.98 3.13 3fl8H1 TYR 48 HD2 -0.01 -0.03 -0.12 -0.04 7.15 6.94 3fl8H1 TYR 48 HE2 -0.02 -0.05 -0.05 -0.04 6.85 6.68 3fl8H1 GLU 49 H 0.09 0.57 0.04 -0.55 8.60 8.75 3fl8H1 GLU 49 HA -0.13 0.07 0.51 -0.75 4.29 3.98 3fl8H1 GLU 49 HB2 0.03 0.01 0.21 -0.04 2.09 2.30 3fl8H1 GLU 49 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.95 3fl8H1 GLU 49 HG2 0.08 0.02 0.04 -0.04 2.34 2.44 3fl8H1 GLU 49 HG3 0.21 0.04 0.01 -0.04 2.34 2.55 3fl8H1 ALA 50 H -0.05 0.39 -0.17 -0.55 8.40 8.02 3fl8H1 ALA 50 HA -0.08 0.07 0.51 -0.75 4.34 4.09 3fl8H1 ALA 50 HB3 -0.08 -0.01 0.05 -0.04 1.41 1.33 3fl8H1 ILE 51 H -0.16 0.30 -0.39 -0.55 8.25 7.45 3fl8H1 ILE 51 HA -0.09 0.03 0.58 -0.75 4.18 3.95 3fl8H1 ILE 51 HB -0.20 0.20 0.10 -0.04 1.89 1.95 3fl8H1 ILE 51 HG12 0.02 -0.09 -0.03 -0.04 1.49 1.35 3fl8H1 ILE 51 HG13 -0.02 0.20 0.04 -0.04 1.21 1.39 3fl8H1 ILE 51 HG23 -0.05 -0.06 -0.06 -0.04 0.93 0.72 3fl8H1 ILE 51 HD13 0.24 -0.03 -0.07 -0.04 0.88 0.98 3fl8H1 GLY 52 H -0.32 0.31 -0.15 -0.55 8.43 7.72 3fl8H1 GLY 52 HA2 -0.18 0.02 0.38 -0.51 4.01 3.72 3fl8H1 GLY 52 HA3 -0.13 0.03 0.30 -0.51 4.01 3.70 3fl8H1 ARG 53 H -0.17 0.36 -0.36 -0.55 8.46 7.73 3fl8H1 ARG 53 HA -0.05 0.13 0.74 -0.75 4.34 4.40 3fl8H1 PRO 54 HA 0.17 0.18 0.85 -0.51 4.44 5.12 3fl8H1 LEU 55 H 0.01 0.14 0.02 -0.55 8.37 7.99 3fl8H1 LEU 55 HA -0.04 0.13 0.56 -0.75 4.35 4.24 3fl8H1 PRO 56 HA -0.02 -0.01 0.33 -0.51 4.44 4.22 3fl8H1 GLY 57 H -0.03 0.10 0.19 -0.55 8.43 8.14 3fl8H1 GLY 57 HA2 -0.04 -0.04 0.33 -0.51 4.01 3.75 3fl8H1 GLY 57 HA3 -0.05 0.17 0.76 -0.51 4.01 4.38 3fl8H1 ARG 58 H -0.05 0.31 0.08 -0.55 8.46 8.25 3fl8H1 ARG 58 HA -0.05 0.12 0.77 -0.75 4.34 4.42 3fl8H1 ARG 58 HB2 -0.08 0.02 -0.08 -0.04 1.90 1.71 3fl8H1 ARG 58 HB3 -0.05 0.09 0.03 -0.04 1.80 1.82 3fl8H1 ARG 58 HG2 -0.08 0.35 0.05 -0.04 1.67 1.95 3fl8H1 ARG 58 HG3 -0.07 -0.05 -0.19 -0.04 1.67 1.31 3fl8H1 ARG 58 HD2 -0.09 0.03 -0.41 -0.04 3.22 2.71 3fl8H1 ARG 58 HD3 -0.16 -0.08 -0.16 -0.04 3.22 2.78 3fl8H1 ARG 59 H -0.02 0.19 0.00 -0.55 8.46 8.08 3fl8H1 ARG 59 HA -0.03 0.06 0.66 -0.75 4.34 4.28 3fl8H1 ARG 59 HB2 -0.00 -0.02 0.19 -0.04 1.90 2.02 3fl8H1 ARG 59 HB3 -0.02 -0.01 0.02 -0.04 1.80 1.75 3fl8H1 ARG 59 HG2 -0.02 0.00 0.02 -0.04 1.67 1.63 3fl8H1 ARG 59 HG3 -0.01 0.01 0.01 -0.04 1.67 1.63 3fl8H1 ARG 59 HD2 -0.00 0.03 0.00 -0.04 3.22 3.21 3fl8H1 ARG 59 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 3fl8H1 ASN 60 H -0.04 0.16 0.15 -0.55 8.53 8.25 3fl8H1 ASN 60 HA -0.05 0.23 0.88 -0.75 4.76 5.06 3fl8H1 ILE 61 H -0.04 0.40 0.09 -0.55 8.25 8.14 3fl8H1 ILE 61 HA -0.08 0.08 0.23 -0.75 4.18 3.66 3fl8H1 ILE 61 HB -0.04 0.02 0.06 -0.04 1.89 1.89 3fl8H1 ILE 61 HG12 -0.04 -0.04 -0.14 -0.04 1.49 1.23 3fl8H1 ILE 61 HG13 -0.03 -0.05 -0.17 -0.04 1.21 0.92 3fl8H1 ILE 61 HG23 -0.05 -0.03 -0.33 -0.04 0.93 0.48 3fl8H1 ILE 61 HD13 -0.01 0.01 -0.13 -0.04 0.88 0.72 3fl8H1 ILE 62 H -0.13 0.72 0.37 -0.55 8.25 8.65 3fl8H1 ILE 62 HA -0.07 0.29 0.91 -0.75 4.18 4.55 3fl8H1 ILE 62 HB -0.18 -0.01 0.13 -0.04 1.89 1.79 3fl8H1 ILE 62 HG12 -0.30 -0.02 -0.07 -0.04 1.49 1.06 3fl8H1 ILE 62 HG13 -0.28 0.25 0.10 -0.04 1.21 1.23 3fl8H1 ILE 62 HG23 -0.09 -0.03 -0.20 -0.04 0.93 0.57 3fl8H1 ILE 62 HD13 -0.83 -0.01 0.02 -0.04 0.88 0.02 3fl8H1 VAL 63 H -0.03 0.64 0.29 -0.55 8.24 8.59 3fl8H1 VAL 63 HA -0.08 0.31 0.83 -0.75 4.13 4.44 3fl8H1 VAL 63 HB 0.02 -0.09 -0.03 -0.04 2.12 1.98 3fl8H1 VAL 63 HG13 0.03 -0.04 -0.31 -0.04 0.97 0.60 3fl8H1 VAL 63 HG23 0.06 0.02 -0.24 -0.04 0.95 0.75 3fl8H1 THR 64 H -0.11 0.83 0.37 -0.55 8.28 8.82 3fl8H1 THR 64 HA 0.00 -0.00 0.69 -0.75 4.39 4.32 3fl8H1 THR 64 HB -0.01 -0.02 -0.06 -0.04 4.32 4.18 3fl8H1 THR 64 HG23 -0.03 0.08 -0.10 -0.04 1.22 1.13 3fl8H1 ARG 65 H 0.04 0.10 0.16 -0.55 8.46 8.20 3fl8H1 ARG 65 HA 0.09 0.19 0.54 -0.75 4.34 4.40 3fl8H1 ARG 65 HB2 0.03 0.00 0.13 -0.04 1.90 2.02 3fl8H1 ARG 65 HB3 0.03 -0.05 0.12 -0.04 1.80 1.85 3fl8H1 ARG 65 HG2 0.02 0.00 -0.14 -0.04 1.67 1.50 3fl8H1 ARG 65 HG3 0.02 0.05 0.12 -0.04 1.67 1.82 3fl8H1 ARG 65 HD2 0.01 0.02 0.01 -0.04 3.22 3.21 3fl8H1 ARG 65 HD3 0.01 0.00 0.04 -0.04 3.22 3.23 3fl8H1 ASN 66 H 0.07 -0.04 -0.30 -0.55 8.53 7.71 3fl8H1 ASN 66 HA 0.03 0.13 0.19 -0.75 4.76 4.37 3fl8H1 ASN 66 HB2 0.03 -0.03 0.02 -0.04 2.88 2.86 3fl8H1 ASN 66 HB3 0.05 -0.01 0.01 -0.04 2.79 2.79 3fl8H1 ASN 66 HD21 0.02 0.03 -0.01 -0.04 7.03 7.04 3fl8H1 ASN 66 HD22 0.02 -0.03 -0.00 -0.04 7.74 7.69 3fl8H1 CYS 74 HA -0.08 -0.15 0.23 -0.75 4.58 3.83 3fl8H1 CYS 74 HB2 -0.20 -0.08 0.07 -0.04 2.97 2.72 3fl8H1 CYS 74 HB3 -0.22 0.18 0.09 -0.04 2.97 2.97 3fl8H1 GLU 75 H -0.08 0.04 -0.03 -0.55 8.60 7.98 3fl8H1 GLU 75 HA -0.05 0.19 0.87 -0.75 4.29 4.54 3fl8H1 GLU 75 HB2 -0.05 -0.06 -0.06 -0.04 2.09 1.87 3fl8H1 GLU 75 HB3 -0.04 0.02 0.05 -0.04 1.99 1.98 3fl8H1 GLU 75 HG2 -0.03 0.06 -0.05 -0.04 2.34 2.29 3fl8H1 GLU 75 HG3 -0.04 -0.07 -0.09 -0.04 2.34 2.10 3fl8H1 VAL 76 H -0.07 0.20 0.10 -0.55 8.24 7.93 3fl8H1 VAL 76 HA -0.16 0.29 0.97 -0.75 4.13 4.47 3fl8H1 VAL 76 HB -0.10 -0.05 0.11 -0.04 2.12 2.04 3fl8H1 VAL 76 HG13 -0.31 0.00 -0.09 -0.04 0.97 0.53 3fl8H1 VAL 76 HG23 -0.10 0.01 -0.30 -0.04 0.95 0.52 3fl8H1 ALA 77 H -0.20 0.72 0.26 -0.55 8.40 8.63 3fl8H1 ALA 77 HA -0.19 0.17 0.84 -0.75 4.34 4.41 3fl8H1 ALA 77 HB3 -0.06 -0.01 -0.11 -0.04 1.41 1.18 3fl8H1 HIS 78 H 0.02 0.08 0.15 -0.55 8.41 8.12 3fl8H1 HIS 78 HA -0.01 0.36 0.90 -0.75 4.63 5.13 3fl8H1 HIS 78 HB2 -0.01 -0.06 0.04 -0.04 3.26 3.19 3fl8H1 HIS 78 HB3 -0.01 0.03 0.19 -0.04 3.20 3.37 3fl8H1 HIS 78 HD2 -0.01 0.05 -0.25 -0.04 6.97 6.72 3fl8H1 HIS 78 HE1 -0.01 0.04 -0.08 -0.04 7.75 7.65 3fl8H1 SER 79 H -0.00 0.20 0.06 -0.55 8.46 8.17 3fl8H1 SER 79 HA -0.03 0.16 0.43 -0.75 4.49 4.30 3fl8H1 SER 79 HB2 -0.02 -0.02 0.14 -0.04 3.95 4.01 3fl8H1 SER 79 HB3 0.02 0.28 -0.17 -0.04 3.93 4.02 3fl8H1 VAL 80 H -0.15 0.24 0.12 -0.55 8.24 7.90 3fl8H1 VAL 80 HA -0.44 0.12 0.41 -0.75 4.13 3.47 3fl8H1 VAL 80 HB -0.19 -0.05 0.15 -0.04 2.12 1.99 3fl8H1 VAL 80 HG13 -0.61 0.04 -0.15 -0.04 0.97 0.21 3fl8H1 VAL 80 HG23 -0.68 0.05 -0.01 -0.04 0.95 0.27 3fl8H1 GLU 81 H -0.07 0.10 -0.07 -0.55 8.60 8.02 3fl8H1 GLU 81 HA 0.09 0.15 0.35 -0.75 4.29 4.12 3fl8H1 GLU 82 H -0.01 -0.01 -0.40 -0.55 8.60 7.63 3fl8H1 GLU 82 HA 0.03 0.13 0.46 -0.75 4.29 4.15 3fl8H1 GLU 82 HB2 0.02 -0.16 0.15 -0.04 2.09 2.06 3fl8H1 GLU 82 HB3 0.03 0.10 0.06 -0.04 1.99 2.13 3fl8H1 GLU 82 HG2 0.05 0.10 0.02 -0.04 2.34 2.47 3fl8H1 GLU 82 HG3 0.05 -0.05 -0.02 -0.04 2.34 2.28 3fl8H1 VAL 83 H -0.07 0.39 -0.16 -0.55 8.24 7.85 3fl8H1 VAL 83 HA -0.01 0.02 0.37 -0.75 4.13 3.76 3fl8H1 VAL 83 HB -0.12 0.10 0.15 -0.04 2.12 2.20 3fl8H1 VAL 83 HG13 -0.04 0.01 -0.23 -0.04 0.97 0.67 3fl8H1 VAL 83 HG23 0.08 -0.00 -0.09 -0.04 0.95 0.89 3fl8H1 PHE 84 H -0.12 0.55 -0.11 -0.55 8.34 8.10 3fl8H1 PHE 84 HA 0.03 0.09 0.33 -0.75 4.62 4.32 3fl8H1 PHE 84 HB2 -0.04 -0.03 0.07 -0.04 3.15 3.12 3fl8H1 PHE 84 HB3 -0.02 0.04 -0.02 -0.04 3.06 3.02 3fl8H1 PHE 84 HD2 -0.09 -0.01 -0.11 -0.04 7.28 7.02 3fl8H1 PHE 84 HE2 -0.61 -0.01 -0.09 -0.04 7.38 6.62 3fl8H1 PHE 84 HZ -0.15 0.01 -0.06 -0.04 7.32 7.07 3fl8H1 GLU 85 H 0.11 0.39 -0.28 -0.55 8.60 8.27 3fl8H1 GLU 85 HA 0.07 0.05 0.49 -0.75 4.29 4.14 3fl8H1 GLU 85 HB2 0.05 -0.07 0.08 -0.04 2.09 2.11 3fl8H1 GLU 85 HB3 0.05 0.02 0.23 -0.04 1.99 2.24 3fl8H1 GLU 85 HG2 0.03 -0.10 -0.03 -0.04 2.34 2.20 3fl8H1 GLU 85 HG3 0.03 0.07 -0.35 -0.04 2.34 2.06 3fl8H1 LEU 86 H 0.04 0.60 -0.03 -0.55 8.37 8.43 3fl8H1 LEU 86 HA 0.03 -0.03 0.37 -0.75 4.35 3.96 3fl8H1 LEU 86 HB2 0.02 0.09 0.13 -0.04 1.64 1.83 3fl8H1 LEU 86 HB3 0.01 -0.07 -0.03 -0.04 1.64 1.51 3fl8H1 LEU 86 HG 0.02 0.13 0.07 -0.04 1.64 1.81 3fl8H1 LEU 86 HD13 -0.02 -0.03 -0.18 -0.04 0.93 0.66 3fl8H1 LEU 86 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 3fl8H1 CYS 87 H 0.09 0.41 -0.41 -0.55 8.50 8.04 3fl8H1 CYS 87 HA 0.05 0.12 0.56 -0.75 4.58 4.56 3fl8H1 CYS 87 HB2 0.14 0.02 0.00 -0.04 2.97 3.09 3fl8H1 CYS 87 HB3 0.08 -0.00 -0.11 -0.04 2.97 2.90 3fl8H1 GLU 90 HA 0.05 -0.13 0.30 -0.75 4.29 3.76 3fl8H1 GLU 90 HB2 0.06 0.09 -0.66 -0.04 2.09 1.55 3fl8H1 GLU 90 HB3 0.08 -0.06 -0.17 -0.04 1.99 1.81 3fl8H1 GLU 90 HG2 0.04 0.02 -0.06 -0.04 2.34 2.30 3fl8H1 GLU 90 HG3 0.05 -0.07 -0.13 -0.04 2.34 2.15 3fl8H1 GLU 91 H 0.10 0.10 0.18 -0.55 8.60 8.42 3fl8H1 GLU 91 HA 0.04 0.20 0.81 -0.75 4.29 4.58 3fl8H1 GLU 92 H 0.11 0.16 0.02 -0.55 8.60 8.35 3fl8H1 GLU 92 HA -0.09 0.19 0.62 -0.75 4.29 4.26 3fl8H1 GLU 92 HB2 -0.15 0.07 -0.07 -0.04 2.09 1.89 3fl8H1 GLU 92 HB3 -0.50 -0.03 -0.03 -0.04 1.99 1.38 3fl8H1 GLU 92 HG2 -0.92 -0.00 -0.27 -0.04 2.34 1.11 3fl8H1 GLU 92 HG3 -0.36 0.07 0.02 -0.04 2.34 2.04 3fl8H1 ILE 93 H -0.14 0.64 0.33 -0.55 8.25 8.53 3fl8H1 ILE 93 HA 0.00 0.29 0.92 -0.75 4.18 4.64 3fl8H1 ILE 93 HB -0.00 -0.05 -0.02 -0.04 1.89 1.77 3fl8H1 ILE 93 HG12 0.04 0.12 -0.00 -0.04 1.49 1.61 3fl8H1 ILE 93 HG13 -0.02 -0.13 -0.17 -0.04 1.21 0.84 3fl8H1 ILE 93 HG23 0.05 0.01 -0.21 -0.04 0.93 0.75 3fl8H1 ILE 93 HD13 0.09 -0.01 -0.16 -0.04 0.88 0.77 3fl8H1 PHE 94 H 0.14 0.56 0.18 -0.55 8.34 8.67 3fl8H1 PHE 94 HA 0.09 0.31 1.01 -0.75 4.62 5.28 3fl8H1 PHE 94 HB2 -0.03 0.10 0.16 -0.04 3.15 3.34 3fl8H1 PHE 94 HB3 0.08 -0.06 -0.09 -0.04 3.06 2.94 3fl8H1 PHE 94 HD2 -0.07 0.04 -0.25 -0.04 7.28 6.97 3fl8H1 PHE 94 HE2 -0.90 0.01 -0.18 -0.04 7.38 6.26 3fl8H1 PHE 94 HZ -0.42 0.04 -0.16 -0.04 7.32 6.74 3fl8H1 ILE 95 H 0.20 0.76 0.32 -0.55 8.25 8.98 3fl8H1 ILE 95 HA -0.08 0.06 0.76 -0.75 4.18 4.17 3fl8H1 ILE 95 HB 0.16 -0.05 0.20 -0.04 1.89 2.16 3fl8H1 ILE 95 HG12 0.18 0.15 -0.05 -0.04 1.49 1.73 3fl8H1 ILE 95 HG13 0.22 -0.01 -0.09 -0.04 1.21 1.28 3fl8H1 ILE 95 HG23 -0.26 -0.04 -0.14 -0.04 0.93 0.45 3fl8H1 ILE 95 HD13 -0.86 -0.01 -0.14 -0.04 0.88 -0.17 3fl8H1 PHE 96 H 0.10 0.99 0.47 -0.55 8.34 9.34 3fl8H1 PHE 96 HA 0.09 0.17 0.41 -0.75 4.62 4.54 3fl8H1 PHE 96 HB2 0.01 0.04 -0.02 -0.04 3.15 3.14 3fl8H1 PHE 96 HB3 -0.03 -0.05 -0.13 -0.04 3.06 2.81 3fl8H1 PHE 96 HD2 0.02 -0.00 -0.10 -0.04 7.28 7.16 3fl8H1 PHE 96 HE2 -0.02 -0.01 -0.07 -0.04 7.38 7.24 3fl8H1 PHE 96 HZ -0.00 -0.03 -0.06 -0.04 7.32 7.18 3fl8H1 GLY 97 H -0.33 0.06 -0.03 -0.55 8.43 7.58 3fl8H1 GLY 97 HA2 -1.71 0.05 0.18 -0.51 4.01 2.03 3fl8H1 GLY 97 HA3 -0.36 0.21 0.65 -0.51 4.01 4.00 3fl8H1 GLY 98 H -0.15 0.22 0.07 -0.55 8.43 8.02 3fl8H1 GLY 98 HA2 -0.05 0.04 0.46 -0.51 4.01 3.95 3fl8H1 GLY 98 HA3 -0.10 0.06 0.36 -0.51 4.01 3.82 3fl8H1 ALA 99 H 0.05 0.18 0.14 -0.55 8.40 8.22 3fl8H1 ALA 99 HA 0.31 0.18 0.51 -0.75 4.34 4.58 3fl8H1 ALA 99 HB3 0.11 0.02 0.17 -0.04 1.41 1.68 3fl8H1 GLN 100 H 0.02 0.02 -0.23 -0.55 8.47 7.74 3fl8H1 GLN 100 HA 0.04 0.13 0.32 -0.75 4.36 4.11 3fl8H1 GLN 100 HB2 0.01 -0.07 0.04 -0.04 2.15 2.09 3fl8H1 GLN 100 HB3 0.02 0.07 -0.01 -0.04 2.02 2.07 3fl8H1 GLN 100 HG2 0.03 0.09 0.03 -0.04 2.40 2.50 3fl8H1 GLN 100 HG3 0.03 -0.08 0.05 -0.04 2.39 2.35 3fl8H1 GLN 100 HE21 0.02 0.02 0.02 -0.04 6.97 6.99 3fl8H1 GLN 100 HE22 0.02 0.04 0.02 -0.04 7.69 7.73 3fl8H1 ILE 101 H -0.05 0.01 -0.32 -0.55 8.25 7.34 3fl8H1 ILE 101 HA 0.08 0.05 0.44 -0.75 4.18 4.00 3fl8H1 ILE 101 HB -0.25 0.12 -0.12 -0.04 1.89 1.60 3fl8H1 ILE 101 HG12 -0.05 -0.18 0.04 -0.04 1.49 1.26 3fl8H1 ILE 101 HG13 -0.04 -0.03 0.10 -0.04 1.21 1.20 3fl8H1 ILE 101 HG23 0.04 0.02 -0.16 -0.04 0.93 0.79 3fl8H1 ILE 101 HD13 0.04 0.01 -0.08 -0.04 0.88 0.81 3fl8H1 TYR 102 H -0.17 0.46 -0.19 -0.55 8.29 7.84 3fl8H1 TYR 102 HA -0.33 0.06 0.43 -0.75 4.56 3.96 3fl8H1 TYR 102 HB2 -0.08 0.15 0.17 -0.04 3.06 3.26 3fl8H1 TYR 102 HB3 -0.24 0.03 -0.02 -0.04 2.98 2.71 3fl8H1 TYR 102 HD2 -0.64 -0.02 -0.03 -0.04 7.15 6.41 3fl8H1 TYR 102 HE2 -0.04 0.09 -0.08 -0.04 6.85 6.78 3fl8H1 ASP 103 H 0.12 0.34 -0.19 -0.55 8.40 8.13 3fl8H1 ASP 103 HA 0.14 0.05 0.36 -0.75 4.63 4.42 3fl8H1 ASP 103 HB2 0.06 0.06 0.19 -0.04 2.71 2.99 3fl8H1 ASP 103 HB3 0.06 -0.02 0.00 -0.04 2.70 2.70 3fl8H1 LEU 104 H 0.10 0.40 -0.18 -0.55 8.37 8.14 3fl8H1 LEU 104 HA 0.01 0.02 0.44 -0.75 4.35 4.06 3fl8H1 LEU 104 HB2 0.02 0.13 0.11 -0.04 1.64 1.86 3fl8H1 LEU 104 HB3 -0.32 -0.08 -0.03 -0.04 1.64 1.16 3fl8H1 LEU 104 HG 0.01 0.13 0.03 -0.04 1.64 1.76 3fl8H1 LEU 104 HD13 -0.03 -0.05 -0.09 -0.04 0.93 0.73 3fl8H1 LEU 104 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.81 3fl8H1 PHE 105 H 0.42 0.38 -0.36 -0.55 8.34 8.23 3fl8H1 PHE 105 HA 0.49 0.13 0.68 -0.75 4.62 5.17 3fl8H1 PHE 105 HB2 0.39 0.09 0.03 -0.04 3.15 3.62 3fl8H1 PHE 105 HB3 0.52 -0.02 0.02 -0.04 3.06 3.54 3fl8H1 PHE 105 HD2 0.13 0.20 -0.03 -0.04 7.28 7.53 3fl8H1 PHE 105 HE2 -0.40 -0.02 -0.11 -0.04 7.38 6.81 3fl8H1 PHE 105 HZ -0.22 -0.05 -0.11 -0.04 7.32 6.90 3fl8H1 LEU 106 H 0.37 0.28 -0.29 -0.55 8.37 8.19 3fl8H1 LEU 106 HA 0.35 -0.00 0.40 -0.75 4.35 4.34 3fl8H1 LEU 106 HB2 0.25 0.06 0.15 -0.04 1.64 2.06 3fl8H1 LEU 106 HB3 0.12 0.05 0.04 -0.04 1.64 1.81 3fl8H1 LEU 106 HG 0.09 -0.02 -0.08 -0.04 1.64 1.58 3fl8H1 LEU 106 HD13 0.19 -0.01 0.01 -0.04 0.93 1.07 3fl8H1 LEU 106 HD23 0.07 -0.02 -0.02 -0.04 0.89 0.88 3fl8H1 PRO 107 HA -0.12 0.07 0.39 -0.51 4.44 4.27 3fl8H1 PRO 107 HB2 -1.20 0.03 -0.04 -0.04 2.28 1.02 3fl8H1 PRO 107 HB3 -0.32 -0.02 0.09 -0.04 2.02 1.74 3fl8H1 PRO 107 HG2 -0.19 0.02 0.04 -0.04 2.03 1.85 3fl8H1 PRO 107 HG3 -0.10 -0.02 0.02 -0.04 2.03 1.89 3fl8H1 PRO 107 HD2 0.01 0.20 -0.20 -0.04 3.68 3.65 3fl8H1 PRO 107 HD3 0.05 0.16 -0.03 -0.04 3.65 3.79 3fl8H1 TYR 108 H 0.18 0.44 -0.55 -0.55 8.29 7.81 3fl8H1 TYR 108 HA 0.11 0.19 0.76 -0.75 4.56 4.87 3fl8H1 TYR 108 HB2 0.48 0.03 -0.03 -0.04 3.06 3.50 3fl8H1 TYR 108 HB3 0.22 0.00 0.07 -0.04 2.98 3.24 3fl8H1 TYR 108 HD2 0.17 0.05 -0.04 -0.04 7.15 7.30 3fl8H1 TYR 108 HE2 0.05 0.03 -0.01 -0.04 6.85 6.88 3fl8H1 VAL 109 H 0.16 0.23 -0.09 -0.55 8.24 7.99 3fl8H1 VAL 109 HA 0.14 0.03 0.32 -0.75 4.13 3.87 3fl8H1 VAL 109 HB -0.45 0.01 0.01 -0.04 2.12 1.65 3fl8H1 VAL 109 HG13 0.09 0.05 -0.02 -0.04 0.97 1.05 3fl8H1 VAL 109 HG23 -0.62 -0.05 -0.09 -0.04 0.95 0.16 3fl8H1 ASP 110 H 0.14 0.73 0.50 -0.55 8.40 9.22 3fl8H1 ASP 110 HA 0.16 0.18 1.03 -0.75 4.63 5.25 3fl8H1 ASP 110 HB2 0.10 -0.03 0.17 -0.04 2.71 2.91 3fl8H1 ASP 110 HB3 0.08 -0.06 0.15 -0.04 2.70 2.84 3fl8H1 LYS 111 H 0.17 0.30 0.35 -0.55 8.42 8.68 3fl8H1 LYS 111 HA 0.33 0.26 0.99 -0.75 4.32 5.15 3fl8H1 LYS 111 HB2 0.14 -0.02 -0.27 -0.04 1.87 1.68 3fl8H1 LYS 111 HB3 0.20 -0.06 -0.02 -0.04 1.79 1.87 3fl8H1 LYS 111 HG2 -0.17 -0.02 -0.03 -0.04 1.46 1.21 3fl8H1 LYS 111 HG3 0.08 0.08 0.14 -0.04 1.46 1.72 3fl8H1 LYS 111 HD2 0.08 0.00 -0.06 -0.04 1.69 1.68 3fl8H1 LYS 111 HD3 0.22 -0.01 -0.10 -0.04 1.68 1.75 3fl8H1 LYS 111 HE2 -0.23 -0.03 -0.09 -0.04 2.99 2.60 3fl8H1 LYS 111 HE3 -0.03 -0.01 -0.09 -0.04 2.99 2.82 3fl8H1 LEU 112 H 0.03 0.60 0.30 -0.55 8.37 8.75 3fl8H1 LEU 112 HA 0.08 0.15 1.09 -0.75 4.35 4.93 3fl8H1 LEU 112 HB2 -0.12 -0.08 0.09 -0.04 1.64 1.48 3fl8H1 LEU 112 HB3 -0.14 0.01 -0.08 -0.04 1.64 1.40 3fl8H1 LEU 112 HG -1.38 -0.00 -0.33 -0.04 1.64 -0.12 3fl8H1 LEU 112 HD13 -1.41 -0.00 -0.18 -0.04 0.93 -0.70 3fl8H1 LEU 112 HD23 -0.38 0.03 -0.13 -0.04 0.89 0.38 3fl8H1 TYR 113 H 0.46 0.82 0.28 -0.55 8.29 9.29 3fl8H1 TYR 113 HA 0.25 0.24 1.05 -0.75 4.56 5.35 3fl8H1 TYR 113 HB2 0.29 0.03 0.34 -0.04 3.06 3.68 3fl8H1 TYR 113 HB3 0.32 -0.05 0.07 -0.04 2.98 3.27 3fl8H1 TYR 113 HD2 0.26 0.04 -0.12 -0.04 7.15 7.30 3fl8H1 TYR 113 HE2 0.10 -0.00 -0.13 -0.04 6.85 6.77 3fl8H1 ILE 114 H 0.29 0.73 0.20 -0.55 8.25 8.92 3fl8H1 ILE 114 HA 0.06 0.26 1.00 -0.75 4.18 4.74 3fl8H1 ILE 114 HB 0.23 -0.03 0.05 -0.04 1.89 2.10 3fl8H1 ILE 114 HG12 -0.19 0.04 -0.30 -0.04 1.49 1.00 3fl8H1 ILE 114 HG13 0.08 -0.07 -0.39 -0.04 1.21 0.79 3fl8H1 ILE 114 HG23 -0.10 -0.02 -0.28 -0.04 0.93 0.49 3fl8H1 ILE 114 HD13 -0.21 -0.00 -0.16 -0.04 0.88 0.47 3fl8H1 THR 115 H 0.11 0.84 0.45 -0.55 8.28 9.13 3fl8H1 THR 115 HA 0.14 0.30 1.04 -0.75 4.39 5.12 3fl8H1 THR 115 HB 0.07 -0.09 0.28 -0.04 4.32 4.53 3fl8H1 THR 115 HG23 -0.06 -0.03 -0.26 -0.04 1.22 0.83 3fl8H1 LYS 116 H 0.19 0.60 0.29 -0.55 8.42 8.94 3fl8H1 LYS 116 HA 0.02 0.30 0.94 -0.75 4.32 4.82 3fl8H1 LYS 116 HB2 0.25 -0.05 0.15 -0.04 1.87 2.19 3fl8H1 LYS 116 HB3 0.11 0.01 -0.06 -0.04 1.79 1.81 3fl8H1 LYS 116 HG2 -0.01 0.04 -0.16 -0.04 1.46 1.29 3fl8H1 LYS 116 HG3 0.09 0.06 -0.19 -0.04 1.46 1.38 3fl8H1 LYS 116 HD2 -0.29 -0.02 -0.06 -0.04 1.69 1.28 3fl8H1 LYS 116 HD3 -0.09 -0.00 -0.08 -0.04 1.68 1.47 3fl8H1 LYS 116 HE2 -0.11 0.00 -0.11 -0.04 2.99 2.73 3fl8H1 LYS 116 HE3 -0.36 0.02 -0.08 -0.04 2.99 2.53 3fl8H1 ILE 117 H -0.11 0.78 0.32 -0.55 8.25 8.70 3fl8H1 ILE 117 HA 0.03 0.15 0.91 -0.75 4.18 4.51 3fl8H1 ILE 117 HB -0.38 -0.08 0.04 -0.04 1.89 1.44 3fl8H1 ILE 117 HG12 -0.52 -0.01 -0.22 -0.04 1.49 0.70 3fl8H1 ILE 117 HG13 -0.49 0.09 -0.20 -0.04 1.21 0.57 3fl8H1 ILE 117 HG23 -0.19 -0.01 -0.21 -0.04 0.93 0.48 3fl8H1 ILE 117 HD13 -2.15 -0.02 -0.21 -0.04 0.88 -1.54 3fl8H1 HIS 118 H 0.21 0.73 0.26 -0.55 8.41 9.06 3fl8H1 HIS 118 HA 0.03 0.07 0.51 -0.75 4.63 4.48 3fl8H1 HIS 118 HB2 0.12 0.01 0.20 -0.04 3.26 3.55 3fl8H1 HIS 118 HB3 0.06 -0.02 0.16 -0.04 3.20 3.36 3fl8H1 HIS 118 HD2 0.07 -0.04 -0.47 -0.04 6.97 6.49 3fl8H1 HIS 118 HE1 -0.30 0.00 -0.06 -0.04 7.75 7.35 3fl8H1 HIS 119 H 0.08 0.54 0.20 -0.55 8.41 8.68 3fl8H1 HIS 119 HA -0.10 0.12 0.57 -0.75 4.63 4.47 3fl8H1 HIS 119 HB2 -0.09 0.12 -0.28 -0.04 3.26 2.97 3fl8H1 HIS 119 HB3 -0.50 -0.06 -0.23 -0.04 3.20 2.37 3fl8H1 HIS 119 HD2 -2.47 -0.10 -0.47 -0.04 6.97 3.89 3fl8H1 HIS 119 HE1 -0.03 0.02 0.01 -0.04 7.75 7.70 3fl8H1 ALA 120 H -1.09 0.25 0.10 -0.55 8.40 7.12 3fl8H1 ALA 120 HA -0.08 0.01 1.01 -0.75 4.34 4.53 3fl8H1 ALA 120 HB3 -0.17 0.03 0.08 -0.04 1.41 1.31 3fl8H1 PHE 121 H 0.29 0.05 0.09 -0.55 8.34 8.21 3fl8H1 PHE 121 HA 0.12 0.20 0.67 -0.75 4.62 4.86 3fl8H1 PHE 121 HB2 0.17 -0.06 -0.09 -0.04 3.15 3.12 3fl8H1 PHE 121 HB3 0.11 0.09 0.04 -0.04 3.06 3.26 3fl8H1 PHE 121 HD2 0.12 0.02 -0.08 -0.04 7.28 7.30 3fl8H1 PHE 121 HE2 -0.35 0.04 -0.16 -0.04 7.38 6.87 3fl8H1 PHE 121 HZ -1.46 -0.02 -0.17 -0.04 7.32 5.63 3fl8H1 GLU 122 H 0.24 0.18 0.14 -0.55 8.60 8.62 3fl8H1 GLU 122 HA 0.09 0.12 0.77 -0.75 4.29 4.53 3fl8H1 GLU 122 HB2 0.09 0.03 0.12 -0.04 2.09 2.28 3fl8H1 GLU 122 HB3 0.09 -0.00 0.19 -0.04 1.99 2.22 3fl8H1 GLU 122 HG2 0.04 -0.00 -0.03 -0.04 2.34 2.31 3fl8H1 GLU 122 HG3 0.05 0.02 -0.14 -0.04 2.34 2.22 3fl8H1 GLY 123 H 0.06 0.28 0.19 -0.55 8.43 8.42 3fl8H1 GLY 123 HA2 -0.08 0.15 0.91 -0.51 4.01 4.48 3fl8H1 GLY 123 HA3 -0.16 -0.02 0.33 -0.51 4.01 3.64 3fl8H1 ASP 124 H -0.15 0.41 0.44 -0.55 8.40 8.55 3fl8H1 ASP 124 HA 0.11 0.26 0.98 -0.75 4.63 5.22 3fl8H1 ASP 124 HB2 0.04 0.03 0.17 -0.04 2.71 2.91 3fl8H1 ASP 124 HB3 0.02 0.06 -0.00 -0.04 2.70 2.74 3fl8H1 THR 125 H -0.31 0.25 0.30 -0.55 8.28 7.97 3fl8H1 THR 125 HA 0.15 0.23 0.86 -0.75 4.39 4.88 3fl8H1 THR 125 HB -0.00 0.05 -0.12 -0.04 4.32 4.20 3fl8H1 THR 125 HG23 -0.09 -0.02 -0.07 -0.04 1.22 1.00 3fl8H1 PHE 126 H 0.27 0.20 0.19 -0.55 8.34 8.44 3fl8H1 PHE 126 HA 0.11 0.25 1.11 -0.75 4.62 5.34 3fl8H1 PHE 126 HB2 0.05 -0.06 -0.10 -0.04 3.15 3.00 3fl8H1 PHE 126 HB3 0.07 0.19 -0.13 -0.04 3.06 3.14 3fl8H1 PHE 126 HD2 0.05 0.10 -0.23 -0.04 7.28 7.16 3fl8H1 PHE 126 HE2 0.04 0.03 -0.20 -0.04 7.38 7.21 3fl8H1 PHE 126 HZ 0.04 0.06 -0.11 -0.04 7.32 7.27 3fl8H1 PHE 127 H 0.33 0.68 0.26 -0.55 8.34 9.05 3fl8H1 PHE 127 HA 0.04 0.04 0.68 -0.75 4.62 4.63 3fl8H1 PHE 127 HB2 -0.02 -0.03 0.03 -0.04 3.15 3.09 3fl8H1 PHE 127 HB3 0.02 -0.03 0.10 -0.04 3.06 3.11 3fl8H1 PHE 127 HD2 -0.36 -0.08 -0.09 -0.04 7.28 6.71 3fl8H1 PHE 127 HE2 -0.66 -0.04 -0.13 -0.04 7.38 6.51 3fl8H1 PHE 127 HZ 0.06 -0.01 -0.13 -0.04 7.32 7.19 3fl8H1 PRO 128 HA -0.08 -0.06 0.24 -0.51 4.44 4.04 3fl8H1 PRO 128 HB2 -0.24 0.12 -0.04 -0.04 2.28 2.08 3fl8H1 PRO 128 HB3 -0.08 -0.02 0.08 -0.04 2.02 1.96 3fl8H1 PRO 128 HG2 -0.05 0.02 0.05 -0.04 2.03 2.01 3fl8H1 PRO 128 HG3 -0.00 -0.02 0.12 -0.04 2.03 2.09 3fl8H1 PRO 128 HD2 -0.76 0.09 0.15 -0.04 3.68 3.12 3fl8H1 PRO 128 HD3 0.03 0.13 0.41 -0.04 3.65 4.18 3fl8H1 GLU 129 H -0.07 0.01 0.11 -0.55 8.60 8.10 3fl8H1 GLU 129 HA -0.05 0.08 0.45 -0.75 4.29 4.01 3fl8H1 GLU 129 HB2 -0.04 -0.03 0.04 -0.04 2.09 2.01 3fl8H1 GLU 129 HB3 -0.03 0.00 -0.02 -0.04 1.99 1.90 3fl8H1 GLU 129 HG2 -0.04 -0.03 0.07 -0.04 2.34 2.30 3fl8H1 GLU 129 HG3 -0.03 -0.01 0.01 -0.04 2.34 2.27 3fl8H1 MET 130 H -0.03 0.22 0.15 -0.55 8.47 8.26 3fl8H1 MET 130 HA -0.00 0.14 0.63 -0.75 4.52 4.53 3fl8H1 MET 130 HB2 -0.08 -0.04 -0.09 -0.04 2.15 1.90 3fl8H1 MET 130 HB3 -0.03 0.03 -0.17 -0.04 2.03 1.81 3fl8H1 MET 130 HG2 -0.06 0.07 -0.09 -0.04 2.63 2.51 3fl8H1 MET 130 HG3 -0.24 0.17 -0.49 -0.04 2.56 1.97 3fl8H1 MET 130 HE3 -0.10 0.01 -0.12 -0.04 2.10 1.84 3fl8H1 ASP 131 H 0.08 0.22 0.04 -0.55 8.40 8.19 3fl8H1 ASP 131 HA 0.05 0.06 0.65 -0.75 4.63 4.63 3fl8H1 ASP 131 HB2 0.04 0.04 0.09 -0.04 2.71 2.84 3fl8H1 ASP 131 HB3 0.09 0.07 0.19 -0.04 2.70 3.00 3fl8H1 MET 132 H 0.05 0.24 0.19 -0.55 8.47 8.40 3fl8H1 MET 132 HA 0.29 0.14 0.26 -0.75 4.52 4.46 3fl8H1 MET 132 HB2 0.01 -0.01 0.08 -0.04 2.15 2.19 3fl8H1 MET 132 HB3 -0.00 0.04 0.06 -0.04 2.03 2.09 3fl8H1 MET 132 HG2 -0.07 0.15 -0.02 -0.04 2.63 2.66 3fl8H1 MET 132 HG3 -0.16 0.00 -0.03 -0.04 2.56 2.33 3fl8H1 MET 132 HE3 -0.95 -0.00 -0.12 -0.04 2.10 0.98 3fl8H1 THR 133 H 0.08 0.03 -0.32 -0.55 8.28 7.52 3fl8H1 THR 133 HA 0.07 0.16 0.45 -0.75 4.39 4.31 3fl8H1 THR 133 HB 0.02 0.05 0.09 -0.04 4.32 4.44 3fl8H1 THR 133 HG23 0.03 -0.01 0.02 -0.04 1.22 1.22 3fl8H1 ASN 134 H 0.11 0.22 -0.42 -0.55 8.53 7.88 3fl8H1 ASN 134 HA -0.13 0.13 0.66 -0.75 4.76 4.67 3fl8H1 TRP 135 H 0.20 0.51 -0.43 -0.55 7.97 7.71 3fl8H1 TRP 135 HA 0.04 0.23 0.96 -0.75 4.62 5.10 3fl8H1 TRP 135 HB2 -0.06 0.01 0.00 -0.04 3.23 3.14 3fl8H1 TRP 135 HB3 0.07 -0.05 -0.12 -0.04 3.23 3.09 3fl8H1 TRP 135 HD1 -0.05 0.02 -0.14 -0.04 7.22 7.01 3fl8H1 TRP 135 HE1 -0.04 -0.02 -0.16 -0.04 10.20 9.93 3fl8H1 TRP 135 HE3 0.08 -0.02 -0.53 -0.04 7.59 7.08 3fl8H1 TRP 135 HZ2 -0.08 0.04 -0.17 -0.04 7.44 7.18 3fl8H1 TRP 135 HZ3 0.01 0.17 -0.46 -0.04 7.13 6.81 3fl8H1 TRP 135 HH2 -0.07 0.01 -0.62 -0.04 7.19 6.47 3fl8H1 LYS 136 H 0.37 0.72 0.26 -0.55 8.42 9.22 3fl8H1 LYS 136 HA 0.20 0.12 0.95 -0.75 4.32 4.84 3fl8H1 LYS 136 HB2 0.08 -0.01 -0.10 -0.04 1.87 1.80 3fl8H1 LYS 136 HB3 0.11 0.12 -0.03 -0.04 1.79 1.94 3fl8H1 LYS 136 HG2 0.08 0.10 -0.42 -0.04 1.46 1.19 3fl8H1 LYS 136 HG3 0.07 -0.03 -0.00 -0.04 1.46 1.45 3fl8H1 LYS 136 HD2 0.04 -0.04 -0.02 -0.04 1.69 1.63 3fl8H1 LYS 136 HD3 0.05 0.00 -0.09 -0.04 1.68 1.60 3fl8H1 LYS 136 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 3fl8H1 LYS 136 HE3 0.04 0.08 -0.06 -0.04 2.99 3.01 3fl8H1 GLU 137 H 0.15 0.14 0.15 -0.55 8.60 8.49 3fl8H1 GLU 137 HA -0.21 0.20 0.77 -0.75 4.29 4.30 3fl8H1 GLU 137 HB2 -0.05 -0.02 0.10 -0.04 2.09 2.09 3fl8H1 GLU 137 HB3 0.00 -0.02 0.15 -0.04 1.99 2.08 3fl8H1 GLU 137 HG2 -0.09 -0.05 -0.26 -0.04 2.34 1.89 3fl8H1 GLU 137 HG3 -0.34 0.10 0.11 -0.04 2.34 2.17 3fl8H1 VAL 138 H -0.04 0.51 0.41 -0.55 8.24 8.58 3fl8H1 VAL 138 HA 0.05 0.19 0.95 -0.75 4.13 4.57 3fl8H1 VAL 138 HB 0.07 -0.02 0.07 -0.04 2.12 2.19 3fl8H1 VAL 138 HG13 0.06 0.03 -0.11 -0.04 0.97 0.91 3fl8H1 VAL 138 HG23 0.05 0.02 -0.18 -0.04 0.95 0.79 3fl8H1 PHE 139 H 0.02 0.28 0.27 -0.55 8.34 8.35 3fl8H1 PHE 139 HA -0.02 0.12 0.58 -0.75 4.62 4.54 3fl8H1 PHE 139 HB2 0.00 0.12 -0.14 -0.04 3.15 3.09 3fl8H1 PHE 139 HB3 -0.01 -0.07 -0.02 -0.04 3.06 2.91 3fl8H1 PHE 139 HD2 0.03 -0.00 -0.13 -0.04 7.28 7.14 3fl8H1 PHE 139 HE2 0.05 -0.04 -0.10 -0.04 7.38 7.25 3fl8H1 PHE 139 HZ 0.04 -0.04 -0.07 -0.04 7.32 7.21 3fl8H1 VAL 140 H -0.85 0.30 0.19 -0.55 8.24 7.33 3fl8H1 VAL 140 HA -0.39 0.38 0.77 -0.75 4.13 4.14 3fl8H1 VAL 140 HB -0.21 0.00 -0.06 -0.04 2.12 1.81 3fl8H1 VAL 140 HG13 -0.20 -0.02 -0.07 -0.04 0.97 0.64 3fl8H1 VAL 140 HG23 -0.41 0.00 -0.00 -0.04 0.95 0.50 3fl8H1 GLU 141 H -0.28 0.56 0.26 -0.55 8.60 8.59 3fl8H1 GLU 141 HA -0.23 0.07 0.57 -0.75 4.29 3.95 3fl8H1 GLU 141 HB2 -0.26 0.11 -0.12 -0.04 2.09 1.79 3fl8H1 GLU 141 HB3 0.15 -0.07 -0.03 -0.04 1.99 2.00 3fl8H1 GLU 141 HG2 -0.02 0.18 -0.25 -0.04 2.34 2.21 3fl8H1 GLU 141 HG3 -0.04 -0.02 0.09 -0.04 2.34 2.33 3fl8H1 LYS 142 H -0.21 0.15 0.15 -0.55 8.42 7.95 3fl8H1 LYS 142 HA -1.06 0.06 0.76 -0.75 4.32 3.32 3fl8H1 LYS 142 HB2 -0.38 -0.05 0.15 -0.04 1.87 1.55 3fl8H1 LYS 142 HB3 -0.32 -0.01 0.16 -0.04 1.79 1.58 3fl8H1 LYS 142 HG2 -0.60 0.30 -0.01 -0.04 1.46 1.11 3fl8H1 LYS 142 HG3 -1.33 -0.04 0.11 -0.04 1.46 0.16 3fl8H1 LYS 142 HD2 -0.19 -0.04 0.04 -0.04 1.69 1.46 3fl8H1 LYS 142 HD3 -0.22 -0.01 0.04 -0.04 1.68 1.44 3fl8H1 LYS 142 HE2 -0.25 -0.04 0.03 -0.04 2.99 2.69 3fl8H1 LYS 142 HE3 -0.09 -0.02 0.03 -0.04 2.99 2.86 3fl8H1 GLY 143 H -1.04 0.71 0.50 -0.55 8.43 8.05 3fl8H1 GLY 143 HA2 -0.44 0.03 0.39 -0.51 4.01 3.48 3fl8H1 GLY 143 HA3 -1.66 -0.02 0.23 -0.51 4.01 2.05 3fl8H1 LEU 144 H -0.15 0.06 0.08 -0.55 8.37 7.82 3fl8H1 LEU 144 HA -0.14 0.13 0.61 -0.75 4.35 4.19 3fl8H1 LEU 144 HB2 -0.01 0.05 0.06 -0.04 1.64 1.71 3fl8H1 LEU 144 HB3 0.07 -0.09 0.13 -0.04 1.64 1.71 3fl8H1 LEU 144 HG 0.03 -0.04 -0.44 -0.04 1.64 1.14 3fl8H1 LEU 144 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.83 3fl8H1 LEU 144 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.81 3fl8H1 THR 145 H -0.11 0.21 0.20 -0.55 8.28 8.02 3fl8H1 THR 145 HA 0.08 0.36 0.91 -0.75 4.39 4.98 3fl8H1 THR 145 HB -0.08 -0.10 0.15 -0.04 4.32 4.25 3fl8H1 THR 145 HG23 -0.02 0.02 -0.21 -0.04 1.22 0.97 3fl8H1 ASP 146 H 0.02 0.46 0.12 -0.55 8.40 8.46 3fl8H1 ASP 146 HA -0.01 0.15 0.43 -0.75 4.63 4.44 3fl8H1 ASP 146 HB2 -0.00 -0.10 0.17 -0.04 2.71 2.74 3fl8H1 ASP 146 HB3 -0.00 0.18 -0.19 -0.04 2.70 2.65 3fl8H1 GLU 147 H -0.01 0.16 0.11 -0.55 8.60 8.32 3fl8H1 GLU 147 HA -0.02 0.11 0.32 -0.75 4.29 3.95 3fl8H1 GLU 147 HB2 -0.00 -0.06 0.11 -0.04 2.09 2.10 3fl8H1 GLU 147 HB3 -0.01 0.06 0.01 -0.04 1.99 2.01 3fl8H1 GLU 147 HG2 -0.01 0.04 0.04 -0.04 2.34 2.37 3fl8H1 GLU 147 HG3 -0.01 0.03 0.06 -0.04 2.34 2.38 3fl8H1 LYS 148 H 0.01 0.02 -0.16 -0.55 8.42 7.73 3fl8H1 LYS 148 HA 0.01 0.19 0.66 -0.75 4.32 4.42 3fl8H1 LYS 148 HB2 0.03 -0.04 -0.02 -0.04 1.87 1.79 3fl8H1 LYS 148 HB3 0.02 0.02 0.09 -0.04 1.79 1.89 3fl8H1 LYS 148 HG2 0.01 0.06 0.01 -0.04 1.46 1.50 3fl8H1 LYS 148 HG3 0.01 -0.09 -0.03 -0.04 1.46 1.31 3fl8H1 LYS 148 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 3fl8H1 LYS 148 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 3fl8H1 LYS 148 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3fl8H1 LYS 148 HE3 0.01 0.02 -0.01 -0.04 2.99 2.98 3fl8H1 ASN 149 H 0.02 0.09 -0.49 -0.55 8.53 7.60 3fl8H1 ASN 149 HA 0.04 0.26 0.89 -0.75 4.76 5.20 3fl8H1 ASN 149 HB2 0.12 -0.01 0.23 -0.04 2.88 3.18 3fl8H1 ASN 149 HB3 0.15 0.03 0.16 -0.04 2.79 3.09 3fl8H1 ASN 149 HD21 0.07 -0.01 -0.15 -0.04 7.03 6.90 3fl8H1 ASN 149 HD22 0.06 -0.06 -0.19 -0.04 7.74 7.51 3fl8H1 PRO 150 HA -0.12 0.14 0.16 -0.51 4.44 4.10 3fl8H1 PRO 150 HB2 -0.86 -0.04 -0.01 -0.04 2.28 1.33 3fl8H1 PRO 150 HB3 -0.29 0.02 0.05 -0.04 2.02 1.75 3fl8H1 PRO 150 HG2 -0.16 -0.01 0.06 -0.04 2.03 1.88 3fl8H1 PRO 150 HG3 -0.10 0.16 0.03 -0.04 2.03 2.07 3fl8H1 PRO 150 HD2 0.01 0.01 0.13 -0.04 3.68 3.79 3fl8H1 PRO 150 HD3 -0.01 0.31 -0.22 -0.04 3.65 3.69 3fl8H1 TYR 151 H -0.03 0.02 -0.19 -0.55 8.29 7.53 3fl8H1 TYR 151 HA 0.01 0.11 0.40 -0.75 4.56 4.32 3fl8H1 TYR 151 HB2 -0.03 -0.04 -0.12 -0.04 3.06 2.83 3fl8H1 TYR 151 HB3 0.04 0.04 -0.07 -0.04 2.98 2.95 3fl8H1 TYR 151 HD2 -0.06 0.01 -0.07 -0.04 7.15 6.99 3fl8H1 TYR 151 HE2 -0.33 0.00 -0.03 -0.04 6.85 6.45 3fl8H1 THR 152 H 0.20 0.14 0.14 -0.55 8.28 8.21 3fl8H1 THR 152 HA -0.01 0.19 0.80 -0.75 4.39 4.62 3fl8H1 THR 152 HB 0.10 -0.01 0.18 -0.04 4.32 4.55 3fl8H1 THR 152 HG23 -0.11 0.01 -0.01 -0.04 1.22 1.07 3fl8H1 TYR 153 H -0.43 0.30 0.17 -0.55 8.29 7.78 3fl8H1 TYR 153 HA -0.17 0.25 0.78 -0.75 4.56 4.66 3fl8H1 TYR 153 HB2 -0.27 0.01 -0.17 -0.04 3.06 2.59 3fl8H1 TYR 153 HB3 -0.20 0.00 -0.34 -0.04 2.98 2.41 3fl8H1 TYR 153 HD2 -0.33 0.07 -0.39 -0.04 7.15 6.46 3fl8H1 TYR 153 HE2 -0.12 0.15 -0.15 -0.04 6.85 6.69 3fl8H1 TYR 154 H 0.05 0.48 0.25 -0.55 8.29 8.51 3fl8H1 TYR 154 HA -0.52 0.14 1.22 -0.75 4.56 4.65 3fl8H1 TYR 154 HB2 0.03 -0.01 0.09 -0.04 3.06 3.13 3fl8H1 TYR 154 HB3 -0.41 0.09 -0.09 -0.04 2.98 2.53 3fl8H1 TYR 154 HD2 -0.43 -0.02 -0.23 -0.04 7.15 6.43 3fl8H1 TYR 154 HE2 -0.35 -0.01 -0.07 -0.04 6.85 6.38 3fl8H1 TYR 155 H -0.41 0.60 0.32 -0.55 8.29 8.25 3fl8H1 TYR 155 HA -0.05 0.12 0.84 -0.75 4.56 4.71 3fl8H1 TYR 155 HB2 -0.16 -0.04 0.10 -0.04 3.06 2.93 3fl8H1 TYR 155 HB3 -0.24 0.07 -0.05 -0.04 2.98 2.71 3fl8H1 TYR 155 HD2 -0.34 0.05 -0.11 -0.04 7.15 6.71 3fl8H1 TYR 155 HE2 -0.10 -0.01 -0.07 -0.04 6.85 6.63 3fl8H1 HIS 156 H 0.27 0.63 0.32 -0.55 8.41 9.09 3fl8H1 HIS 156 HA -0.03 0.24 1.02 -0.75 4.63 5.11 3fl8H1 HIS 156 HB2 0.20 0.03 0.15 -0.04 3.26 3.61 3fl8H1 HIS 156 HB3 -0.33 -0.01 0.04 -0.04 3.20 2.85 3fl8H1 HIS 156 HD2 0.09 0.12 -0.06 -0.04 6.97 7.08 3fl8H1 HIS 156 HE1 -0.07 -0.03 -0.05 -0.04 7.75 7.55 3fl8H1 VAL 157 H -0.06 0.60 0.35 -0.55 8.24 8.58 3fl8H1 VAL 157 HA -0.04 0.42 1.14 -0.75 4.13 4.89 3fl8H1 VAL 157 HB 0.08 -0.12 0.13 -0.04 2.12 2.17 3fl8H1 VAL 157 HG13 -0.31 0.02 -0.09 -0.04 0.97 0.54 3fl8H1 VAL 157 HG23 0.16 -0.00 -0.19 -0.04 0.95 0.87 3fl8H1 TYR 158 H 0.10 0.69 0.41 -0.55 8.29 8.94 3fl8H1 TYR 158 HA 0.13 0.26 1.12 -0.75 4.56 5.32 3fl8H1 TYR 158 HB2 -0.11 -0.08 0.02 -0.04 3.06 2.85 3fl8H1 TYR 158 HB3 0.29 0.02 -0.09 -0.04 2.98 3.16 3fl8H1 TYR 158 HD2 0.05 0.05 -0.31 -0.04 7.15 6.90 3fl8H1 TYR 158 HE2 0.01 0.01 -0.13 -0.04 6.85 6.70 3fl8H1 GLU 159 H 0.34 0.63 0.37 -0.55 8.60 9.39 3fl8H1 GLU 159 HA 0.43 0.25 0.89 -0.75 4.29 5.11 3fl8H1 GLU 159 HB2 0.12 -0.01 0.06 -0.04 2.09 2.21 3fl8H1 GLU 159 HB3 0.09 0.06 0.16 -0.04 1.99 2.26 3fl8H1 GLU 159 HG2 0.11 0.08 0.10 -0.04 2.34 2.59 3fl8H1 GLU 159 HG3 0.10 -0.08 -0.38 -0.04 2.34 1.93 3fl8H1 LYS 160 H -0.03 0.25 0.22 -0.55 8.42 8.32 3fl8H1 LYS 160 HA -0.77 0.12 0.52 -0.75 4.32 3.43 3fl8H1 LYS 160 HB2 -0.16 -0.08 0.09 -0.04 1.87 1.68 3fl8H1 LYS 160 HB3 -0.32 0.11 0.07 -0.04 1.79 1.62 3fl8H1 LYS 160 HG2 -0.22 0.11 0.24 -0.04 1.46 1.54 3fl8H1 LYS 160 HG3 -0.19 -0.02 0.12 -0.04 1.46 1.33 3fl8H1 LYS 160 HD2 -0.69 0.01 0.09 -0.04 1.69 1.05 3fl8H1 LYS 160 HD3 -1.62 -0.07 -0.02 -0.04 1.68 -0.06 3fl8H1 LYS 160 HE2 -0.25 -0.08 0.04 -0.04 2.99 2.66 3fl8H1 LYS 160 HE3 -0.11 0.34 0.19 -0.04 2.99 3.37 3fl8H1 GLN 161 H -0.28 0.55 0.24 -0.55 8.47 8.43 3fl8H1 GLN 161 HA -0.03 0.01 0.64 -0.75 4.36 4.22 3fl8H1 GLN 162 H -0.03 0.09 0.09 -0.55 8.47 8.07 3fl8H1 GLN 162 HA -0.06 0.10 0.65 -0.75 4.36 4.30 3fl8H1 LEU 163 H -0.05 0.11 0.12 -0.55 8.37 8.01 3fl8H1 LEU 163 HA -0.04 0.07 0.38 -0.75 4.35 4.00 3fl8H1 LEU 163 HB2 -0.04 -0.02 0.09 -0.04 1.64 1.63 3fl8H1 LEU 163 HB3 -0.03 -0.01 -0.06 -0.04 1.64 1.50 3fl8H1 LEU 163 HG -0.07 0.03 0.06 -0.04 1.64 1.62 3fl8H1 LEU 163 HD13 -0.05 -0.00 0.02 -0.04 0.93 0.85 3fl8H1 LEU 163 HD23 -0.06 0.01 -0.06 -0.04 0.89 0.74 3fl8H1 VAL 164 H -0.02 0.16 0.13 -0.55 8.24 7.95 3fl8H1 VAL 164 HA -0.01 0.17 0.84 -0.75 4.13 4.37 3fl8H1 VAL 164 HB -0.01 -0.06 0.17 -0.04 2.12 2.19 3fl8H1 VAL 164 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.89 3fl8H1 VAL 164 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 3fl8H1 PRO 165 HA -0.01 -0.03 0.21 -0.51 4.44 4.10 3fl8H1 PRO 165 HB2 -0.01 0.04 -0.04 -0.04 2.28 2.23 3fl8H1 PRO 165 HB3 -0.01 0.00 0.06 -0.04 2.02 2.04 3fl8H1 PRO 165 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 3fl8H1 PRO 165 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 3fl8H1 PRO 165 HD2 -0.01 0.05 0.15 -0.04 3.68 3.83 3fl8H1 PRO 165 HD3 -0.01 0.34 0.25 -0.04 3.65 4.18 3fl8H1 ARG 166 H -0.01 0.06 0.07 -0.55 8.46 8.02 3fl8H1 ARG 166 HA -0.01 0.23 0.58 -0.75 4.34 4.39