============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 13 0.840 30.810 -73.994 44.524 -99.200 -91.000 PHE 29 1.000 29.878 -69.844 57.730 -99.200 -91.000 PHE 32 1.000 40.523 -61.225 59.315 -99.200 -91.000 PHE 93 1.000 40.433 -52.050 41.976 -99.200 -91.000 TRP 133 1.040 58.106 -33.753 62.346 -99.200 -91.000 TRP6 133 1.020 59.585 -33.924 60.513 -99.200 -91.000 PHE 136 1.000 51.394 -35.694 52.415 -99.200 -91.000 HIS 140 0.900 49.827 -48.473 44.031 -99.200 -91.000 PHE 170 1.000 62.244 -32.246 55.343 -99.200 -91.000 TYR 176 0.840 61.546 -38.125 66.259 -99.200 -91.000 TYR 196 0.840 29.050 -64.071 61.862 -99.200 -91.000 TYR 231 0.840 24.178 -55.026 54.931 -99.200 -91.000 PHE 238 1.000 26.181 -53.939 65.690 -99.200 -91.000 PHE 256 1.000 50.106 -55.483 63.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m85H1 MET 1 HA 0.01 -0.06 0.13 -0.75 4.52 3.84 3m85H1 MET 1 HB2 0.01 0.02 0.05 -0.04 2.15 2.18 3m85H1 MET 1 HB3 0.01 -0.03 0.11 -0.04 2.03 2.07 3m85H1 MET 1 HG2 0.01 -0.00 0.04 -0.04 2.63 2.63 3m85H1 MET 1 HG3 0.01 0.02 0.04 -0.04 2.56 2.59 3m85H1 MET 1 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08 3m85H1 PRO 2 HA 0.00 0.15 0.67 -0.51 4.44 4.75 3m85H1 PRO 2 HB2 0.00 0.01 -0.05 -0.04 2.28 2.20 3m85H1 PRO 2 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 3m85H1 PRO 2 HG2 0.00 0.04 0.08 -0.04 2.03 2.10 3m85H1 PRO 2 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 3m85H1 PRO 2 HD2 0.01 -0.16 0.22 -0.04 3.68 3.70 3m85H1 PRO 2 HD3 0.01 0.48 0.21 -0.04 3.65 4.30 3m85H1 GLU 3 H 0.00 0.26 0.03 -0.55 8.60 8.35 3m85H1 GLU 3 HA -0.00 0.11 0.57 -0.75 4.29 4.22 3m85H1 GLU 3 HB2 -0.00 0.00 0.14 -0.04 2.09 2.19 3m85H1 GLU 3 HB3 0.00 0.05 0.10 -0.04 1.99 2.10 3m85H1 GLU 3 HG2 0.01 0.00 -0.25 -0.04 2.34 2.06 3m85H1 GLU 3 HG3 0.01 0.04 -0.03 -0.04 2.34 2.31 3m85H1 ASP 4 H 0.00 0.19 -0.83 -0.55 8.40 7.21 3m85H1 ASP 4 HA 0.00 0.10 1.00 -0.75 4.63 4.98 3m85H1 ASP 4 HB2 0.01 0.01 0.13 -0.04 2.71 2.82 3m85H1 ASP 4 HB3 0.01 0.04 -0.06 -0.04 2.70 2.65 3m85H1 ILE 5 H 0.00 0.34 -0.08 -0.55 8.25 7.96 3m85H1 ILE 5 HA 0.00 0.15 0.73 -0.75 4.18 4.30 3m85H1 ILE 5 HB -0.00 0.02 0.16 -0.04 1.89 2.02 3m85H1 ILE 5 HG12 0.00 0.01 0.08 -0.04 1.49 1.55 3m85H1 ILE 5 HG13 0.00 0.04 0.14 -0.04 1.21 1.35 3m85H1 ILE 5 HG23 -0.00 0.00 -0.06 -0.04 0.93 0.83 3m85H1 ILE 5 HD13 0.00 0.01 0.07 -0.04 0.88 0.93 3m85H1 LEU 6 H -0.00 0.18 -0.08 -0.55 8.37 7.93 3m85H1 LEU 6 HA -0.01 0.09 0.42 -0.75 4.35 4.09 3m85H1 LEU 6 HB2 -0.01 0.04 0.08 -0.04 1.64 1.71 3m85H1 LEU 6 HB3 -0.01 0.03 -0.07 -0.04 1.64 1.56 3m85H1 LEU 6 HG -0.01 0.01 0.04 -0.04 1.64 1.64 3m85H1 LEU 6 HD13 -0.02 0.01 0.01 -0.04 0.93 0.90 3m85H1 LEU 6 HD23 -0.02 0.00 0.03 -0.04 0.89 0.86 3m85H1 VAL 7 H -0.00 0.10 -0.30 -0.55 8.24 7.50 3m85H1 VAL 7 HA 0.00 0.03 0.41 -0.75 4.13 3.82 3m85H1 VAL 7 HB 0.00 -0.00 0.16 -0.04 2.12 2.24 3m85H1 VAL 7 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 3m85H1 VAL 7 HG23 0.00 0.04 0.08 -0.04 0.95 1.03 3m85H1 ASP 8 H 0.01 0.50 -0.25 -0.55 8.40 8.11 3m85H1 ASP 8 HA 0.01 0.04 0.29 -0.75 4.63 4.21 3m85H1 ASP 8 HB2 0.01 0.11 0.20 -0.04 2.71 2.98 3m85H1 ASP 8 HB3 0.01 -0.05 0.03 -0.04 2.70 2.65 3m85H1 ILE 9 H 0.01 0.35 -0.48 -0.55 8.25 7.57 3m85H1 ILE 9 HA 0.02 0.04 0.50 -0.75 4.18 3.99 3m85H1 ILE 9 HB -0.00 0.13 0.18 -0.04 1.89 2.16 3m85H1 ILE 9 HG12 -0.00 -0.01 0.02 -0.04 1.49 1.45 3m85H1 ILE 9 HG13 0.01 -0.03 0.04 -0.04 1.21 1.19 3m85H1 ILE 9 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 3m85H1 ILE 9 HD13 0.01 0.05 -0.06 -0.04 0.88 0.83 3m85H1 LYS 10 H 0.01 0.49 0.08 -0.55 8.42 8.45 3m85H1 LYS 10 HA 0.05 -0.05 0.41 -0.75 4.32 3.97 3m85H1 LYS 10 HB2 -0.00 0.04 0.17 -0.04 1.87 2.03 3m85H1 LYS 10 HB3 0.02 0.11 0.12 -0.04 1.79 2.00 3m85H1 LYS 10 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 3m85H1 LYS 10 HG3 0.06 -0.04 -0.01 -0.04 1.46 1.42 3m85H1 LYS 10 HD2 -0.03 -0.02 0.08 -0.04 1.69 1.68 3m85H1 LYS 10 HD3 -0.05 0.03 0.04 -0.04 1.68 1.66 3m85H1 LYS 10 HE2 0.02 -0.07 0.00 -0.04 2.99 2.90 3m85H1 LYS 10 HE3 0.12 -0.05 0.00 -0.04 2.99 3.02 3m85H1 ARG 11 H 0.03 0.61 -0.42 -0.55 8.46 8.12 3m85H1 ARG 11 HA 0.04 -0.04 0.36 -0.75 4.34 3.95 3m85H1 ARG 11 HB2 0.02 0.07 -0.19 -0.04 1.90 1.76 3m85H1 ARG 11 HB3 0.02 0.18 0.07 -0.04 1.80 2.03 3m85H1 ARG 11 HG2 0.02 -0.03 -0.25 -0.04 1.67 1.37 3m85H1 ARG 11 HG3 0.01 -0.12 -0.04 -0.04 1.67 1.49 3m85H1 ARG 11 HD2 0.01 0.23 0.06 -0.04 3.22 3.48 3m85H1 ARG 11 HD3 0.01 -0.05 0.00 -0.04 3.22 3.14 3m85H1 ASP 12 H 0.04 0.51 -0.08 -0.55 8.40 8.33 3m85H1 ASP 12 HA 0.03 -0.01 0.41 -0.75 4.63 4.31 3m85H1 ASP 12 HB2 0.06 0.33 0.30 -0.04 2.71 3.36 3m85H1 ASP 12 HB3 0.05 -0.08 -0.00 -0.04 2.70 2.63 3m85H1 TYR 13 H 0.17 0.41 -0.20 -0.55 8.29 8.12 3m85H1 TYR 13 HA 0.00 0.03 0.34 -0.75 4.56 4.18 3m85H1 TYR 13 HB2 -0.00 0.01 0.06 -0.04 3.06 3.09 3m85H1 TYR 13 HB3 -0.00 0.06 0.17 -0.04 2.98 3.17 3m85H1 TYR 13 HD2 -0.00 -0.02 -0.06 -0.04 7.15 7.03 3m85H1 TYR 13 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.79 3m85H1 VAL 14 H 0.15 0.64 0.04 -0.55 8.24 8.52 3m85H1 VAL 14 HA -0.04 -0.05 0.43 -0.75 4.13 3.72 3m85H1 VAL 14 HB 0.04 0.20 0.19 -0.04 2.12 2.51 3m85H1 VAL 14 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.85 3m85H1 VAL 14 HG23 0.07 -0.03 0.00 -0.04 0.95 0.95 3m85H1 LEU 15 H 0.01 0.56 -0.44 -0.55 8.37 7.95 3m85H1 LEU 15 HA -0.01 -0.02 0.47 -0.75 4.35 4.03 3m85H1 LEU 15 HB2 0.00 0.13 0.19 -0.04 1.64 1.92 3m85H1 LEU 15 HB3 -0.01 -0.07 0.03 -0.04 1.64 1.55 3m85H1 LEU 15 HG 0.01 0.10 0.04 -0.04 1.64 1.75 3m85H1 LEU 15 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.84 3m85H1 LEU 15 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.81 3m85H1 SER 16 H -0.05 0.77 0.14 -0.55 8.46 8.78 3m85H1 SER 16 HA -0.04 -0.00 0.45 -0.75 4.49 4.14 3m85H1 SER 16 HB2 -0.02 -0.07 0.11 -0.04 3.95 3.93 3m85H1 SER 16 HB3 -0.03 0.15 0.15 -0.04 3.93 4.16 3m85H1 LYS 17 H -0.17 0.43 -0.49 -0.55 8.42 7.64 3m85H1 LYS 17 HA -0.14 0.05 0.62 -0.75 4.32 4.09 3m85H1 LYS 17 HB2 -0.31 0.17 0.11 -0.04 1.87 1.80 3m85H1 LYS 17 HB3 -0.11 0.15 0.00 -0.04 1.79 1.79 3m85H1 LYS 17 HG2 -0.28 -0.10 -0.22 -0.04 1.46 0.83 3m85H1 LYS 17 HG3 -0.13 -0.00 -0.25 -0.04 1.46 1.04 3m85H1 LYS 17 HD2 -0.19 0.02 -0.02 -0.04 1.69 1.46 3m85H1 LYS 17 HD3 -0.56 0.00 -0.12 -0.04 1.68 0.96 3m85H1 LYS 17 HE2 -0.11 -0.02 -0.06 -0.04 2.99 2.76 3m85H1 LYS 17 HE3 -0.22 -0.03 -0.07 -0.04 2.99 2.62 3m85H1 LEU 18 H -0.03 0.64 0.17 -0.55 8.37 8.61 3m85H1 LEU 18 HA 0.12 -0.08 0.44 -0.75 4.35 4.07 3m85H1 LEU 18 HB2 0.01 0.14 0.24 -0.04 1.64 1.98 3m85H1 LEU 18 HB3 -0.01 0.02 -0.04 -0.04 1.64 1.57 3m85H1 LEU 18 HG 0.08 -0.02 0.01 -0.04 1.64 1.67 3m85H1 LEU 18 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 3m85H1 LEU 18 HD23 0.01 -0.02 0.04 -0.04 0.89 0.88 3m85H1 ARG 19 H -0.03 0.43 -0.46 -0.55 8.46 7.86 3m85H1 ARG 19 HA -0.03 -0.00 0.39 -0.75 4.34 3.95 3m85H1 ARG 19 HB2 -0.03 0.12 0.08 -0.04 1.90 2.04 3m85H1 ARG 19 HB3 -0.02 -0.03 -0.02 -0.04 1.80 1.69 3m85H1 ARG 19 HG2 -0.02 -0.06 0.04 -0.04 1.67 1.58 3m85H1 ARG 19 HG3 -0.02 0.11 0.03 -0.04 1.67 1.75 3m85H1 ARG 19 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 3m85H1 ARG 19 HD3 -0.01 -0.05 -0.00 -0.04 3.22 3.11 3m85H1 ASP 20 H -0.02 0.32 -0.31 -0.55 8.40 7.84 3m85H1 ASP 20 HA -0.01 0.03 0.60 -0.75 4.63 4.50 3m85H1 ASP 20 HB2 -0.03 0.03 0.14 -0.04 2.71 2.82 3m85H1 ASP 20 HB3 -0.02 0.05 -0.01 -0.04 2.70 2.68 3m85H1 ASN 21 H 0.02 0.53 -0.86 -0.55 8.53 7.67 3m85H1 ASN 21 HA 0.13 -0.02 0.36 -0.75 4.76 4.48 3m85H1 ASN 21 HB2 -0.02 -0.03 0.03 -0.04 2.88 2.82 3m85H1 ASN 21 HB3 0.03 0.09 -0.36 -0.04 2.79 2.50 3m85H1 ASN 21 HD21 0.09 -0.10 0.10 -0.04 7.03 7.08 3m85H1 ASN 21 HD22 0.05 0.09 0.11 -0.04 7.74 7.95 3m85H1 GLU 22 H 0.21 0.22 -0.10 -0.55 8.60 8.38 3m85H1 GLU 22 HA -0.07 0.08 0.68 -0.75 4.29 4.23 3m85H1 GLU 22 HB2 -0.03 0.00 -0.20 -0.04 2.09 1.82 3m85H1 GLU 22 HB3 -0.05 0.01 -0.10 -0.04 1.99 1.81 3m85H1 GLU 22 HG2 0.01 0.15 -0.06 -0.04 2.34 2.40 3m85H1 GLU 22 HG3 0.01 0.19 -0.55 -0.04 2.34 1.95 3m85H1 ARG 23 H -0.27 0.24 0.08 -0.55 8.46 7.95 3m85H1 ARG 23 HA -0.08 0.22 0.86 -0.75 4.34 4.58 3m85H1 ARG 23 HB2 -0.21 -0.01 0.06 -0.04 1.90 1.69 3m85H1 ARG 23 HB3 -0.12 -0.12 0.13 -0.04 1.80 1.65 3m85H1 ARG 23 HG2 -0.25 0.02 -0.11 -0.04 1.67 1.28 3m85H1 ARG 23 HG3 -0.97 0.04 -0.18 -0.04 1.67 0.51 3m85H1 ARG 23 HD2 -0.44 -0.05 -0.35 -0.04 3.22 2.34 3m85H1 ARG 23 HD3 -0.29 0.03 -0.35 -0.04 3.22 2.57 3m85H1 ILE 24 H -0.03 0.12 0.16 -0.55 8.25 7.95 3m85H1 ILE 24 HA 0.01 0.19 0.30 -0.75 4.18 3.93 3m85H1 ILE 24 HB 0.13 0.04 0.08 -0.04 1.89 2.10 3m85H1 ILE 24 HG12 0.05 -0.01 0.04 -0.04 1.49 1.52 3m85H1 ILE 24 HG13 0.01 -0.09 0.17 -0.04 1.21 1.25 3m85H1 ILE 24 HG23 0.13 0.02 -0.00 -0.04 0.93 1.04 3m85H1 ILE 24 HD13 0.02 -0.00 -0.05 -0.04 0.88 0.80 3m85H1 ASP 25 H -0.04 -0.07 -0.35 -0.55 8.40 7.39 3m85H1 ASP 25 HA 0.00 0.32 0.98 -0.75 4.63 5.18 3m85H1 ASP 25 HB2 -0.01 0.06 0.15 -0.04 2.71 2.87 3m85H1 ASP 25 HB3 -0.01 -0.01 -0.03 -0.04 2.70 2.61 3m85H1 GLY 26 H -0.07 0.21 -0.17 -0.55 8.43 7.86 3m85H1 GLY 26 HA2 -0.06 0.07 0.31 -0.51 4.01 3.82 3m85H1 GLY 26 HA3 -0.04 0.17 0.60 -0.51 4.01 4.23 3m85H1 ARG 27 H -0.08 -0.09 -0.36 -0.55 8.46 7.38 3m85H1 ARG 27 HA -0.06 0.07 0.46 -0.75 4.34 4.06 3m85H1 ARG 27 HB2 -0.10 -0.19 0.05 -0.04 1.90 1.61 3m85H1 ARG 27 HB3 -0.09 0.25 0.07 -0.04 1.80 1.99 3m85H1 ARG 27 HG2 -0.02 0.13 -0.04 -0.04 1.67 1.69 3m85H1 ARG 27 HG3 -0.03 -0.03 -0.04 -0.04 1.67 1.53 3m85H1 ARG 27 HD2 -0.02 -0.06 -0.04 -0.04 3.22 3.05 3m85H1 ARG 27 HD3 -0.05 -0.19 -0.01 -0.04 3.22 2.94 3m85H1 GLY 28 H -0.06 0.09 0.21 -0.55 8.43 8.12 3m85H1 GLY 28 HA2 -0.19 0.23 0.80 -0.51 4.01 4.33 3m85H1 GLY 28 HA3 -0.03 0.02 0.38 -0.51 4.01 3.87 3m85H1 PHE 29 H 0.10 0.21 0.12 -0.55 8.34 8.23 3m85H1 PHE 29 HA 0.05 0.12 0.29 -0.75 4.62 4.32 3m85H1 PHE 29 HB2 0.03 -0.01 0.11 -0.04 3.15 3.24 3m85H1 PHE 29 HB3 0.04 0.10 0.19 -0.04 3.06 3.35 3m85H1 PHE 29 HD2 -0.02 0.01 0.10 -0.04 7.28 7.32 3m85H1 PHE 29 HE2 -0.05 0.08 -0.17 -0.04 7.38 7.21 3m85H1 PHE 29 HZ -0.05 -0.07 -0.25 -0.04 7.32 6.90 3m85H1 ASP 30 H 0.12 0.01 -0.67 -0.55 8.40 7.31 3m85H1 ASP 30 HA 0.14 0.13 0.74 -0.75 4.63 4.88 3m85H1 ASP 30 HB2 0.10 0.03 0.12 -0.04 2.71 2.92 3m85H1 ASP 30 HB3 0.18 0.01 -0.15 -0.04 2.70 2.70 3m85H1 GLU 31 H 0.04 0.42 -0.11 -0.55 8.60 8.41 3m85H1 GLU 31 HA 0.11 0.12 0.66 -0.75 4.29 4.43 3m85H1 GLU 31 HB2 0.03 -0.14 0.10 -0.04 2.09 2.03 3m85H1 GLU 31 HB3 -0.01 0.04 0.24 -0.04 1.99 2.21 3m85H1 GLU 31 HG2 0.04 0.21 -0.18 -0.04 2.34 2.36 3m85H1 GLU 31 HG3 0.05 0.05 0.01 -0.04 2.34 2.41 3m85H1 PHE 32 H 0.37 0.15 0.12 -0.55 8.34 8.42 3m85H1 PHE 32 HA 0.01 0.04 0.51 -0.75 4.62 4.43 3m85H1 PHE 32 HB2 0.02 -0.01 0.10 -0.04 3.15 3.21 3m85H1 PHE 32 HB3 0.02 0.22 -0.03 -0.04 3.06 3.23 3m85H1 PHE 32 HD2 0.02 0.05 -0.03 -0.04 7.28 7.28 3m85H1 PHE 32 HE2 0.02 -0.05 -0.03 -0.04 7.38 7.28 3m85H1 PHE 32 HZ 0.02 -0.06 0.11 -0.04 7.32 7.34 3m85H1 ARG 33 H 0.04 0.05 0.10 -0.55 8.46 8.10 3m85H1 ARG 33 HA 0.04 0.07 0.56 -0.75 4.34 4.26 3m85H1 ARG 33 HB2 0.04 0.02 -0.00 -0.04 1.90 1.91 3m85H1 ARG 33 HB3 0.03 -0.10 0.16 -0.04 1.80 1.85 3m85H1 ARG 33 HG2 -0.00 -0.09 0.08 -0.04 1.67 1.62 3m85H1 ARG 33 HG3 -0.01 0.05 0.04 -0.04 1.67 1.71 3m85H1 ARG 33 HD2 -0.05 0.04 0.00 -0.04 3.22 3.17 3m85H1 ARG 33 HD3 -0.05 0.02 -0.00 -0.04 3.22 3.15 3m85H1 LYS 34 H 0.03 0.01 0.14 -0.55 8.42 8.05 3m85H1 LYS 34 HA 0.04 0.13 0.46 -0.75 4.32 4.20 3m85H1 LYS 34 HB2 0.02 -0.01 0.14 -0.04 1.87 1.98 3m85H1 LYS 34 HB3 0.02 -0.07 0.03 -0.04 1.79 1.73 3m85H1 LYS 34 HG2 0.01 0.06 -0.02 -0.04 1.46 1.47 3m85H1 LYS 34 HG3 0.01 0.04 0.09 -0.04 1.46 1.57 3m85H1 LYS 34 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 3m85H1 LYS 34 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.56 3m85H1 LYS 34 HE2 -0.00 0.04 -0.06 -0.04 2.99 2.93 3m85H1 LYS 34 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 3m85H1 VAL 35 H 0.02 0.25 0.20 -0.55 8.24 8.15 3m85H1 VAL 35 HA 0.03 0.45 1.09 -0.75 4.13 4.95 3m85H1 VAL 35 HB 0.00 -0.03 0.06 -0.04 2.12 2.11 3m85H1 VAL 35 HG13 -0.03 -0.01 -0.20 -0.04 0.97 0.69 3m85H1 VAL 35 HG23 0.07 0.03 -0.17 -0.04 0.95 0.84 3m85H1 GLU 36 H -0.00 0.49 0.38 -0.55 8.60 8.93 3m85H1 GLU 36 HA -0.04 0.20 0.79 -0.75 4.29 4.49 3m85H1 GLU 36 HB2 -0.01 -0.09 0.14 -0.04 2.09 2.09 3m85H1 GLU 36 HB3 -0.03 0.04 0.01 -0.04 1.99 1.97 3m85H1 GLU 36 HG2 -0.02 0.11 0.01 -0.04 2.34 2.40 3m85H1 GLU 36 HG3 -0.01 -0.07 -0.24 -0.04 2.34 1.99 3m85H1 ILE 37 H -0.09 0.26 0.06 -0.55 8.25 7.93 3m85H1 ILE 37 HA -0.08 0.19 1.03 -0.75 4.18 4.56 3m85H1 ILE 37 HB -0.24 0.04 0.14 -0.04 1.89 1.78 3m85H1 ILE 37 HG12 -0.18 -0.01 -0.18 -0.04 1.49 1.09 3m85H1 ILE 37 HG13 -0.17 -0.10 -0.39 -0.04 1.21 0.51 3m85H1 ILE 37 HG23 -0.27 -0.00 -0.17 -0.04 0.93 0.44 3m85H1 ILE 37 HD13 -0.69 0.02 -0.13 -0.04 0.88 0.05 3m85H1 ILE 38 H -0.04 0.76 0.23 -0.55 8.25 8.65 3m85H1 ILE 38 HA -0.04 0.28 1.10 -0.75 4.18 4.77 3m85H1 ILE 38 HB -0.02 -0.05 0.18 -0.04 1.89 1.97 3m85H1 ILE 38 HG12 -0.02 -0.02 -0.02 -0.04 1.49 1.39 3m85H1 ILE 38 HG13 -0.03 0.07 -0.03 -0.04 1.21 1.19 3m85H1 ILE 38 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.73 3m85H1 ILE 38 HD13 -0.03 -0.06 -0.22 -0.04 0.88 0.54 3m85H1 PRO 39 HA -0.02 0.16 0.84 -0.51 4.44 4.91 3m85H1 PRO 39 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.23 3m85H1 PRO 39 HB3 -0.02 0.13 0.12 -0.04 2.02 2.21 3m85H1 PRO 39 HG2 -0.03 0.03 0.08 -0.04 2.03 2.07 3m85H1 PRO 39 HG3 -0.06 0.06 -0.02 -0.04 2.03 1.98 3m85H1 PRO 39 HD2 -0.03 0.07 0.27 -0.04 3.68 3.94 3m85H1 PRO 39 HD3 -0.05 0.45 0.42 -0.04 3.65 4.42 3m85H1 ASN 40 H -0.01 0.48 0.21 -0.55 8.53 8.67 3m85H1 ASN 40 HA -0.01 0.07 0.27 -0.75 4.76 4.34 3m85H1 ASN 40 HB2 -0.01 0.20 0.06 -0.04 2.88 3.09 3m85H1 ASN 40 HB3 -0.01 -0.04 0.14 -0.04 2.79 2.84 3m85H1 ASN 40 HD21 -0.01 0.06 0.05 -0.04 7.03 7.09 3m85H1 ASN 40 HD22 -0.01 0.03 0.10 -0.04 7.74 7.81 3m85H1 VAL 41 H -0.01 0.06 -0.35 -0.55 8.24 7.40 3m85H1 VAL 41 HA -0.01 0.19 0.43 -0.75 4.13 3.98 3m85H1 VAL 41 HB -0.01 -0.01 -0.06 -0.04 2.12 1.99 3m85H1 VAL 41 HG13 -0.01 0.02 -0.22 -0.04 0.97 0.72 3m85H1 VAL 41 HG23 -0.00 -0.01 -0.24 -0.04 0.95 0.65 3m85H1 ILE 42 H -0.01 0.08 -0.27 -0.55 8.25 7.51 3m85H1 ILE 42 HA -0.01 0.18 0.88 -0.75 4.18 4.47 3m85H1 ILE 42 HB -0.01 -0.01 0.07 -0.04 1.89 1.90 3m85H1 ILE 42 HG12 -0.03 0.01 -0.09 -0.04 1.49 1.34 3m85H1 ILE 42 HG13 -0.02 0.02 -0.04 -0.04 1.21 1.12 3m85H1 ILE 42 HG23 -0.01 -0.03 -0.18 -0.04 0.93 0.67 3m85H1 ILE 42 HD13 -0.02 0.06 -0.42 -0.04 0.88 0.46 3m85H1 GLU 43 H -0.01 0.20 -0.04 -0.55 8.60 8.20 3m85H1 GLU 43 HA -0.01 0.17 0.25 -0.75 4.29 3.94 3m85H1 GLU 43 HB2 -0.01 -0.05 0.05 -0.04 2.09 2.03 3m85H1 GLU 43 HB3 -0.01 0.04 0.03 -0.04 1.99 2.02 3m85H1 GLU 43 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 3m85H1 GLU 43 HG3 -0.01 0.10 -0.06 -0.04 2.34 2.33 3m85H1 LYS 44 H -0.01 0.03 -0.12 -0.55 8.42 7.77 3m85H1 LYS 44 HA 0.00 0.11 0.44 -0.75 4.32 4.12 3m85H1 LYS 44 HB2 -0.01 -0.05 0.02 -0.04 1.87 1.80 3m85H1 LYS 44 HB3 -0.00 0.02 0.14 -0.04 1.79 1.91 3m85H1 LYS 44 HG2 -0.00 0.04 0.02 -0.04 1.46 1.48 3m85H1 LYS 44 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.37 3m85H1 LYS 44 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.63 3m85H1 LYS 44 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 3m85H1 LYS 44 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 3m85H1 LYS 44 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.93 3m85H1 ALA 45 H -0.00 0.26 -0.94 -0.55 8.40 7.17 3m85H1 ALA 45 HA 0.01 0.12 0.92 -0.75 4.34 4.64 3m85H1 ALA 45 HB3 0.00 0.04 0.07 -0.04 1.41 1.48 3m85H1 GLU 46 H 0.01 0.30 0.38 -0.55 8.60 8.74 3m85H1 GLU 46 HA -0.02 0.08 0.61 -0.75 4.29 4.20 3m85H1 GLU 46 HB2 -0.00 0.03 0.18 -0.04 2.09 2.25 3m85H1 GLU 46 HB3 -0.07 0.05 0.04 -0.04 1.99 1.97 3m85H1 GLU 46 HG2 -0.05 -0.04 0.16 -0.04 2.34 2.37 3m85H1 GLU 46 HG3 -0.01 0.04 0.11 -0.04 2.34 2.43 3m85H1 GLY 47 H -0.00 0.36 0.22 -0.55 8.43 8.45 3m85H1 GLY 47 HA2 -0.02 0.31 0.58 -0.51 4.01 4.37 3m85H1 GLY 47 HA3 -0.02 0.09 0.29 -0.51 4.01 3.86 3m85H1 SER 48 H -0.00 0.43 0.31 -0.55 8.46 8.65 3m85H1 SER 48 HA 0.01 0.19 0.78 -0.75 4.49 4.72 3m85H1 SER 48 HB2 0.00 0.07 0.23 -0.04 3.95 4.21 3m85H1 SER 48 HB3 0.00 0.18 -0.29 -0.04 3.93 3.78 3m85H1 ALA 49 H 0.01 0.64 0.43 -0.55 8.40 8.94 3m85H1 ALA 49 HA -0.01 0.15 0.75 -0.75 4.34 4.48 3m85H1 ALA 49 HB3 -0.00 0.07 -0.18 -0.04 1.41 1.26 3m85H1 LEU 50 H -0.01 1.01 0.38 -0.55 8.37 9.20 3m85H1 LEU 50 HA 0.01 0.17 1.14 -0.75 4.35 4.92 3m85H1 LEU 50 HB2 0.00 -0.04 -0.00 -0.04 1.64 1.56 3m85H1 LEU 50 HB3 -0.01 0.00 0.19 -0.04 1.64 1.78 3m85H1 LEU 50 HG 0.01 0.05 -0.33 -0.04 1.64 1.33 3m85H1 LEU 50 HD13 0.02 0.02 -0.10 -0.04 0.93 0.83 3m85H1 LEU 50 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.75 3m85H1 VAL 51 H 0.02 0.41 0.29 -0.55 8.24 8.41 3m85H1 VAL 51 HA -0.02 0.39 1.29 -0.75 4.13 5.04 3m85H1 VAL 51 HB 0.03 -0.07 0.08 -0.04 2.12 2.11 3m85H1 VAL 51 HG13 0.02 -0.00 -0.18 -0.04 0.97 0.77 3m85H1 VAL 51 HG23 -0.00 -0.03 -0.16 -0.04 0.95 0.72 3m85H1 LYS 52 H -0.00 0.62 0.42 -0.55 8.42 8.90 3m85H1 LYS 52 HA 0.02 0.37 1.01 -0.75 4.32 4.96 3m85H1 LYS 52 HB2 0.00 -0.13 0.15 -0.04 1.87 1.85 3m85H1 LYS 52 HB3 0.01 0.13 -0.02 -0.04 1.79 1.87 3m85H1 LYS 52 HG2 0.01 0.04 -0.12 -0.04 1.46 1.34 3m85H1 LYS 52 HG3 -0.00 -0.02 -0.21 -0.04 1.46 1.20 3m85H1 LYS 52 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.56 3m85H1 LYS 52 HD3 0.00 0.02 -0.08 -0.04 1.68 1.59 3m85H1 LYS 52 HE2 0.00 -0.01 -0.10 -0.04 2.99 2.84 3m85H1 LYS 52 HE3 -0.00 0.01 -0.10 -0.04 2.99 2.85 3m85H1 LEU 53 H 0.03 0.68 0.04 -0.55 8.37 8.58 3m85H1 LEU 53 HA 0.07 0.34 0.90 -0.75 4.35 4.91 3m85H1 LEU 53 HB2 0.09 -0.00 -0.11 -0.04 1.64 1.58 3m85H1 LEU 53 HB3 0.06 -0.05 0.12 -0.04 1.64 1.73 3m85H1 LEU 53 HG 0.06 -0.03 -0.05 -0.04 1.64 1.58 3m85H1 LEU 53 HD13 0.23 0.03 -0.03 -0.04 0.93 1.12 3m85H1 LEU 53 HD23 0.14 -0.00 -0.01 -0.04 0.89 0.98 3m85H1 GLY 54 H 0.04 0.52 -0.00 -0.55 8.43 8.44 3m85H1 GLY 54 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 3m85H1 GLY 54 HA3 0.01 0.02 0.68 -0.51 4.01 4.20 3m85H1 ASP 55 H 0.00 0.12 0.16 -0.55 8.40 8.14 3m85H1 ASP 55 HA 0.00 0.20 0.65 -0.75 4.63 4.72 3m85H1 ASP 55 HB2 -0.01 -0.05 0.09 -0.04 2.71 2.70 3m85H1 ASP 55 HB3 -0.01 0.02 0.14 -0.04 2.70 2.81 3m85H1 THR 56 H 0.01 0.31 -0.50 -0.55 8.28 7.56 3m85H1 THR 56 HA 0.01 0.15 0.83 -0.75 4.39 4.62 3m85H1 THR 56 HB 0.02 0.47 0.19 -0.04 4.32 4.97 3m85H1 THR 56 HG23 0.04 0.01 -0.24 -0.04 1.22 0.99 3m85H1 GLN 57 H 0.02 0.59 0.42 -0.55 8.47 8.95 3m85H1 GLN 57 HA 0.03 0.45 1.17 -0.75 4.36 5.25 3m85H1 GLN 57 HB2 0.02 -0.08 0.07 -0.04 2.15 2.12 3m85H1 GLN 57 HB3 0.03 0.01 -0.06 -0.04 2.02 1.96 3m85H1 GLN 57 HG2 0.01 0.08 -0.08 -0.04 2.40 2.38 3m85H1 GLN 57 HG3 0.01 0.04 -0.53 -0.04 2.39 1.87 3m85H1 GLN 57 HE21 0.00 -0.01 -0.08 -0.04 6.97 6.84 3m85H1 GLN 57 HE22 0.01 0.01 -0.11 -0.04 7.69 7.56 3m85H1 VAL 58 H 0.04 0.65 0.34 -0.55 8.24 8.71 3m85H1 VAL 58 HA 0.07 0.06 0.86 -0.75 4.13 4.37 3m85H1 VAL 58 HB 0.06 -0.04 -0.17 -0.04 2.12 1.93 3m85H1 VAL 58 HG13 0.05 -0.04 -0.23 -0.04 0.97 0.72 3m85H1 VAL 58 HG23 0.06 -0.01 -0.30 -0.04 0.95 0.66 3m85H1 VAL 59 H 0.10 0.75 0.33 -0.55 8.24 8.86 3m85H1 VAL 59 HA 0.04 0.23 1.15 -0.75 4.13 4.79 3m85H1 VAL 59 HB 0.03 -0.05 -0.04 -0.04 2.12 2.02 3m85H1 VAL 59 HG13 0.05 0.03 -0.00 -0.04 0.97 1.00 3m85H1 VAL 59 HG23 0.01 0.02 -0.08 -0.04 0.95 0.86 3m85H1 VAL 60 H 0.03 0.73 0.41 -0.55 8.24 8.87 3m85H1 VAL 60 HA 0.06 0.28 1.15 -0.75 4.13 4.86 3m85H1 VAL 60 HB 0.04 0.02 -0.13 -0.04 2.12 2.00 3m85H1 VAL 60 HG13 0.05 -0.00 -0.28 -0.04 0.97 0.70 3m85H1 VAL 60 HG23 0.05 -0.03 -0.23 -0.04 0.95 0.71 3m85H1 GLY 61 H 0.05 0.67 0.38 -0.55 8.43 8.98 3m85H1 GLY 61 HA2 0.02 0.19 1.13 -0.51 4.01 4.84 3m85H1 GLY 61 HA3 0.02 -0.01 0.40 -0.51 4.01 3.91 3m85H1 VAL 62 H 0.02 1.02 0.41 -0.55 8.24 9.14 3m85H1 VAL 62 HA 0.07 0.40 1.26 -0.75 4.13 5.10 3m85H1 VAL 62 HB 0.00 -0.07 -0.05 -0.04 2.12 1.96 3m85H1 VAL 62 HG13 0.03 0.01 -0.16 -0.04 0.97 0.81 3m85H1 VAL 62 HG23 0.02 0.01 -0.39 -0.04 0.95 0.55 3m85H1 LYS 63 H 0.13 0.58 0.36 -0.55 8.42 8.93 3m85H1 LYS 63 HA 0.07 0.05 0.99 -0.75 4.32 4.67 3m85H1 LYS 63 HB2 0.14 -0.03 0.13 -0.04 1.87 2.06 3m85H1 LYS 63 HB3 0.12 0.08 0.03 -0.04 1.79 1.98 3m85H1 LYS 63 HG2 0.04 -0.05 -0.42 -0.04 1.46 0.98 3m85H1 LYS 63 HG3 0.01 -0.01 -0.05 -0.04 1.46 1.37 3m85H1 LYS 63 HD2 0.05 -0.06 0.32 -0.04 1.69 1.95 3m85H1 LYS 63 HD3 0.02 0.02 0.13 -0.04 1.68 1.81 3m85H1 LYS 63 HE2 0.03 -0.05 0.04 -0.04 2.99 2.96 3m85H1 LYS 63 HE3 0.08 0.04 0.08 -0.04 2.99 3.15 3m85H1 MET 64 H 0.07 0.18 0.25 -0.55 8.47 8.42 3m85H1 MET 64 HA 0.12 0.43 1.20 -0.75 4.52 5.52 3m85H1 MET 64 HB2 -0.18 -0.02 0.08 -0.04 2.15 1.99 3m85H1 MET 64 HB3 -0.08 -0.00 0.03 -0.04 2.03 1.93 3m85H1 MET 64 HG2 -0.06 0.02 -0.21 -0.04 2.63 2.34 3m85H1 MET 64 HG3 -0.11 -0.05 -0.18 -0.04 2.56 2.19 3m85H1 MET 64 HE3 -0.49 0.01 -0.15 -0.04 2.10 1.43 3m85H1 GLN 65 H 0.23 0.40 0.32 -0.55 8.47 8.88 3m85H1 GLN 65 HA -0.23 0.08 0.46 -0.75 4.36 3.92 3m85H1 GLN 65 HB2 0.05 0.02 0.13 -0.04 2.15 2.31 3m85H1 GLN 65 HB3 0.19 0.12 -0.12 -0.04 2.02 2.17 3m85H1 GLN 65 HG2 0.28 -0.06 -0.10 -0.04 2.40 2.49 3m85H1 GLN 65 HG3 0.11 0.15 -0.20 -0.04 2.39 2.41 3m85H1 GLN 65 HE21 0.17 -0.07 -0.03 -0.04 6.97 6.99 3m85H1 GLN 65 HE22 0.18 0.08 -0.05 -0.04 7.69 7.86 3m85H1 PRO 66 HA -0.42 0.10 0.41 -0.51 4.44 4.01 3m85H1 PRO 66 HB2 -0.21 0.01 0.02 -0.04 2.28 2.06 3m85H1 PRO 66 HB3 -0.35 -0.01 0.04 -0.04 2.02 1.66 3m85H1 PRO 66 HG2 -0.53 0.08 0.05 -0.04 2.03 1.59 3m85H1 PRO 66 HG3 -1.02 0.05 -0.01 -0.04 2.03 1.01 3m85H1 PRO 66 HD2 -1.71 0.13 0.21 -0.04 3.68 2.26 3m85H1 PRO 66 HD3 -1.00 0.11 0.01 -0.04 3.65 2.72 3m85H1 GLY 67 H -0.18 0.18 0.33 -0.55 8.43 8.22 3m85H1 GLY 67 HA2 -0.05 0.03 0.52 -0.51 4.01 4.00 3m85H1 GLY 67 HA3 -0.05 0.07 0.32 -0.51 4.01 3.85 3m85H1 GLU 68 H -0.03 0.08 0.16 -0.55 8.60 8.26 3m85H1 GLU 68 HA -0.04 0.42 0.74 -0.75 4.29 4.65 3m85H1 GLU 68 HB2 -0.01 -0.05 0.07 -0.04 2.09 2.06 3m85H1 GLU 68 HB3 -0.02 0.09 0.05 -0.04 1.99 2.07 3m85H1 GLU 68 HG2 -0.02 0.06 0.02 -0.04 2.34 2.36 3m85H1 GLU 68 HG3 -0.02 -0.11 0.10 -0.04 2.34 2.27 3m85H1 PRO 69 HA -0.03 -0.01 0.20 -0.51 4.44 4.09 3m85H1 PRO 69 HB2 -0.02 0.27 -0.02 -0.04 2.28 2.47 3m85H1 PRO 69 HB3 -0.02 -0.03 -0.13 -0.04 2.02 1.79 3m85H1 PRO 69 HG2 -0.02 0.09 -0.30 -0.04 2.03 1.76 3m85H1 PRO 69 HG3 -0.02 -0.11 -0.16 -0.04 2.03 1.69 3m85H1 PRO 69 HD2 -0.03 0.08 0.00 -0.04 3.68 3.70 3m85H1 PRO 69 HD3 -0.04 0.28 -0.07 -0.04 3.65 3.78 3m85H1 ALA 70 H -0.01 0.11 0.08 -0.55 8.40 8.03 3m85H1 ALA 70 HA -0.01 0.13 0.50 -0.75 4.34 4.21 3m85H1 ALA 70 HB3 -0.01 -0.04 0.11 -0.04 1.41 1.43 3m85H1 PRO 71 HA -0.01 0.13 0.32 -0.51 4.44 4.37 3m85H1 PRO 71 HB2 -0.00 0.01 -0.04 -0.04 2.28 2.21 3m85H1 PRO 71 HB3 -0.00 0.05 0.08 -0.04 2.02 2.10 3m85H1 PRO 71 HG2 -0.00 -0.06 0.10 -0.04 2.03 2.03 3m85H1 PRO 71 HG3 -0.00 0.06 0.08 -0.04 2.03 2.12 3m85H1 PRO 71 HD2 -0.01 0.02 0.24 -0.04 3.68 3.89 3m85H1 PRO 71 HD3 -0.01 0.25 0.16 -0.04 3.65 4.01 3m85H1 ASP 72 H -0.00 0.03 -0.21 -0.55 8.40 7.67 3m85H1 ASP 72 HA -0.00 0.05 0.43 -0.75 4.63 4.36 3m85H1 ASP 72 HB2 -0.00 -0.01 0.08 -0.04 2.71 2.73 3m85H1 ASP 72 HB3 -0.00 -0.09 0.08 -0.04 2.70 2.64 3m85H1 THR 73 H -0.01 -0.03 -0.20 -0.55 8.28 7.49 3m85H1 THR 73 HA -0.00 0.18 0.66 -0.75 4.39 4.47 3m85H1 THR 73 HB -0.00 -0.00 0.11 -0.04 4.32 4.38 3m85H1 THR 73 HG23 -0.00 -0.01 -0.03 -0.04 1.22 1.13 3m85H1 PRO 74 HA -0.01 0.13 0.46 -0.51 4.44 4.51 3m85H1 PRO 74 HB2 -0.01 -0.06 0.04 -0.04 2.28 2.21 3m85H1 PRO 74 HB3 -0.01 -0.02 0.19 -0.04 2.02 2.14 3m85H1 PRO 74 HG2 -0.01 -0.04 0.08 -0.04 2.03 2.02 3m85H1 PRO 74 HG3 -0.01 0.16 0.00 -0.04 2.03 2.14 3m85H1 PRO 74 HD2 -0.01 -0.04 0.27 -0.04 3.68 3.86 3m85H1 PRO 74 HD3 -0.01 0.71 -0.16 -0.04 3.65 4.16 3m85H1 ASP 75 H -0.00 -0.01 -0.67 -0.55 8.40 7.17 3m85H1 ASP 75 HA -0.00 0.19 0.94 -0.75 4.63 5.01 3m85H1 ASP 75 HB2 -0.00 -0.01 -0.04 -0.04 2.71 2.62 3m85H1 ASP 75 HB3 0.00 -0.01 -0.04 -0.04 2.70 2.61 3m85H1 ARG 76 H 0.01 0.17 -0.03 -0.55 8.46 8.06 3m85H1 ARG 76 HA 0.03 0.10 -0.16 -0.75 4.34 3.55 3m85H1 ARG 76 HB2 0.02 -0.11 -0.22 -0.04 1.90 1.54 3m85H1 ARG 76 HB3 0.01 -0.11 -0.22 -0.04 1.80 1.43 3m85H1 ARG 76 HG2 0.00 0.96 0.07 -0.04 1.67 2.66 3m85H1 ARG 76 HG3 0.00 0.06 0.05 -0.04 1.67 1.74 3m85H1 ARG 76 HD2 0.00 -0.01 -0.06 -0.04 3.22 3.11 3m85H1 ARG 76 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 3m85H1 GLY 77 H 0.00 0.27 0.18 -0.55 8.43 8.33 3m85H1 GLY 77 HA2 -0.00 -0.05 0.26 -0.51 4.01 3.71 3m85H1 GLY 77 HA3 0.03 0.36 0.78 -0.51 4.01 4.68 3m85H1 VAL 78 H -0.01 0.40 0.21 -0.55 8.24 8.29 3m85H1 VAL 78 HA -0.03 0.17 0.35 -0.75 4.13 3.87 3m85H1 VAL 78 HB -0.10 -0.00 0.00 -0.04 2.12 1.98 3m85H1 VAL 78 HG13 -0.06 -0.00 -0.14 -0.04 0.97 0.73 3m85H1 VAL 78 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.80 3m85H1 ILE 79 H -0.04 0.19 0.16 -0.55 8.25 8.01 3m85H1 ILE 79 HA -0.09 0.35 1.09 -0.75 4.18 4.79 3m85H1 ILE 79 HB -0.02 -0.06 0.14 -0.04 1.89 1.91 3m85H1 ILE 79 HG12 -0.03 0.07 -0.00 -0.04 1.49 1.49 3m85H1 ILE 79 HG13 -0.02 -0.00 -0.24 -0.04 1.21 0.91 3m85H1 ILE 79 HG23 -0.01 -0.01 -0.26 -0.04 0.93 0.61 3m85H1 ILE 79 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 3m85H1 ILE 80 H -0.13 0.64 0.23 -0.55 8.25 8.45 3m85H1 ILE 80 HA -0.01 0.12 0.88 -0.75 4.18 4.41 3m85H1 ILE 80 HB 0.02 -0.04 0.05 -0.04 1.89 1.88 3m85H1 ILE 80 HG12 -0.14 -0.02 -0.45 -0.04 1.49 0.83 3m85H1 ILE 80 HG13 -0.46 0.06 -0.21 -0.04 1.21 0.55 3m85H1 ILE 80 HG23 0.07 0.00 -0.06 -0.04 0.93 0.91 3m85H1 ILE 80 HD13 -0.17 0.01 -0.11 -0.04 0.88 0.57 3m85H1 VAL 81 H 0.03 0.19 0.13 -0.55 8.24 8.04 3m85H1 VAL 81 HA 0.06 0.33 1.26 -0.75 4.13 5.03 3m85H1 VAL 81 HB 0.03 -0.04 0.14 -0.04 2.12 2.21 3m85H1 VAL 81 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.81 3m85H1 VAL 81 HG23 0.02 0.01 -0.17 -0.04 0.95 0.77 3m85H1 ASN 82 H 0.08 0.72 0.35 -0.55 8.53 9.13 3m85H1 ASN 82 HA 0.04 0.18 1.05 -0.75 4.76 5.28 3m85H1 ASN 82 HB2 0.09 0.03 0.02 -0.04 2.88 2.98 3m85H1 ASN 82 HB3 0.04 -0.02 -0.03 -0.04 2.79 2.74 3m85H1 ASN 82 HD21 0.02 -0.00 0.03 -0.04 7.03 7.04 3m85H1 ASN 82 HD22 0.02 -0.01 0.05 -0.04 7.74 7.75 3m85H1 ALA 83 H 0.01 0.25 0.20 -0.55 8.40 8.31 3m85H1 ALA 83 HA 0.02 0.23 1.09 -0.75 4.34 4.91 3m85H1 ALA 83 HB3 -0.00 0.05 -0.04 -0.04 1.41 1.38 3m85H1 GLU 84 H -0.03 0.81 0.36 -0.55 8.60 9.19 3m85H1 GLU 84 HA -0.09 0.13 0.98 -0.75 4.29 4.56 3m85H1 GLU 84 HB2 -0.06 0.08 0.20 -0.04 2.09 2.27 3m85H1 GLU 84 HB3 -0.17 -0.08 0.11 -0.04 1.99 1.81 3m85H1 GLU 84 HG2 -0.01 -0.00 -0.10 -0.04 2.34 2.18 3m85H1 GLU 84 HG3 0.01 0.02 0.01 -0.04 2.34 2.34 3m85H1 LEU 85 H -0.18 0.20 -0.01 -0.55 8.37 7.83 3m85H1 LEU 85 HA -0.07 0.12 0.83 -0.75 4.35 4.48 3m85H1 LEU 85 HB2 -0.44 -0.06 0.12 -0.04 1.64 1.21 3m85H1 LEU 85 HB3 -1.33 0.09 0.17 -0.04 1.64 0.53 3m85H1 LEU 85 HG -0.13 -0.00 -0.05 -0.04 1.64 1.42 3m85H1 LEU 85 HD13 -0.05 0.01 -0.27 -0.04 0.93 0.58 3m85H1 LEU 85 HD23 -0.21 -0.02 -0.16 -0.04 0.89 0.46 3m85H1 VAL 86 H -0.16 0.13 -0.44 -0.55 8.24 7.23 3m85H1 VAL 86 HA -0.01 0.16 0.28 -0.75 4.13 3.81 3m85H1 VAL 86 HB 0.04 0.03 0.03 -0.04 2.12 2.18 3m85H1 VAL 86 HG13 -0.02 -0.01 0.03 -0.04 0.97 0.93 3m85H1 VAL 86 HG23 -0.15 -0.00 0.00 -0.04 0.95 0.76 3m85H1 PRO 87 HA 0.25 0.17 0.23 -0.51 4.44 4.58 3m85H1 PRO 87 HB2 0.06 -0.07 -0.08 -0.04 2.28 2.15 3m85H1 PRO 87 HB3 0.08 0.17 0.10 -0.04 2.02 2.32 3m85H1 PRO 87 HG2 0.05 -0.06 -0.08 -0.04 2.03 1.90 3m85H1 PRO 87 HG3 0.08 0.13 -0.52 -0.04 2.03 1.68 3m85H1 PRO 87 HD2 0.06 0.02 0.08 -0.04 3.68 3.80 3m85H1 PRO 87 HD3 0.05 0.17 0.03 -0.04 3.65 3.85 3m85H1 LEU 88 H 0.10 -0.03 -0.87 -0.55 8.37 7.03 3m85H1 LEU 88 HA 0.04 -0.03 0.34 -0.75 4.35 3.94 3m85H1 LEU 88 HB2 0.10 -0.07 0.03 -0.04 1.64 1.65 3m85H1 LEU 88 HB3 0.07 0.08 0.03 -0.04 1.64 1.79 3m85H1 LEU 88 HG 0.06 0.03 0.02 -0.04 1.64 1.71 3m85H1 LEU 88 HD13 0.05 -0.02 0.03 -0.04 0.93 0.95 3m85H1 LEU 88 HD23 0.17 -0.00 0.01 -0.04 0.89 1.03 3m85H1 ALA 89 H -0.00 0.20 -0.17 -0.55 8.40 7.89 3m85H1 ALA 89 HA -0.14 0.12 0.92 -0.75 4.34 4.49 3m85H1 ALA 89 HB3 -0.13 -0.06 -0.32 -0.04 1.41 0.86 3m85H1 SER 90 H -0.23 0.07 0.10 -0.55 8.46 7.86 3m85H1 SER 90 HA -0.23 0.02 0.45 -0.75 4.49 3.98 3m85H1 SER 90 HB2 -1.40 0.21 0.29 -0.04 3.95 3.01 3m85H1 SER 90 HB3 -0.32 -0.14 0.06 -0.04 3.93 3.49 3m85H1 PRO 91 HA -0.02 0.23 0.55 -0.51 4.44 4.69 3m85H1 PRO 91 HB2 -0.01 -0.01 -0.01 -0.04 2.28 2.20 3m85H1 PRO 91 HB3 -0.01 0.06 0.11 -0.04 2.02 2.13 3m85H1 PRO 91 HG2 -0.03 0.02 0.09 -0.04 2.03 2.07 3m85H1 PRO 91 HG3 -0.04 0.09 0.08 -0.04 2.03 2.12 3m85H1 PRO 91 HD2 -0.08 0.05 0.23 -0.04 3.68 3.84 3m85H1 PRO 91 HD3 -0.10 0.09 0.21 -0.04 3.65 3.80 3m85H1 THR 92 H -0.03 0.02 -0.22 -0.55 8.28 7.50 3m85H1 THR 92 HA 0.07 0.10 0.33 -0.75 4.39 4.14 3m85H1 THR 92 HB 0.15 -0.00 -0.05 -0.04 4.32 4.38 3m85H1 THR 92 HG23 0.08 -0.00 0.06 -0.04 1.22 1.31 3m85H1 PHE 93 H 0.16 0.32 -0.81 -0.55 8.34 7.46 3m85H1 PHE 93 HA -0.01 -0.02 0.76 -0.75 4.62 4.60 3m85H1 PHE 93 HB2 -0.01 0.23 0.02 -0.04 3.15 3.35 3m85H1 PHE 93 HB3 -0.02 -0.01 -0.26 -0.04 3.06 2.73 3m85H1 PHE 93 HD2 -0.02 0.08 -0.53 -0.04 7.28 6.77 3m85H1 PHE 93 HE2 -0.02 -0.16 -0.10 -0.04 7.38 7.07 3m85H1 PHE 93 HZ -0.01 -0.19 -0.08 -0.04 7.32 6.99 3m85H1 GLU 94 H 0.05 0.08 0.12 -0.55 8.60 8.31 3m85H1 GLU 94 HA 0.05 0.16 0.74 -0.75 4.29 4.49 3m85H1 GLU 94 HB2 0.03 -0.03 0.04 -0.04 2.09 2.10 3m85H1 GLU 94 HB3 0.01 -0.06 0.09 -0.04 1.99 1.98 3m85H1 GLU 94 HG2 0.01 0.27 0.01 -0.04 2.34 2.59 3m85H1 GLU 94 HG3 0.02 -0.02 0.13 -0.04 2.34 2.43 3m85H1 PRO 95 HA 0.01 0.07 0.59 -0.51 4.44 4.60 3m85H1 PRO 95 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 3m85H1 PRO 95 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 3m85H1 PRO 95 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 3m85H1 PRO 95 HG3 0.03 0.06 0.07 -0.04 2.03 2.15 3m85H1 PRO 95 HD2 0.02 0.06 0.21 -0.04 3.68 3.93 3m85H1 PRO 95 HD3 0.03 0.19 0.25 -0.04 3.65 4.09 3m85H1 GLY 96 H -0.00 0.09 0.17 -0.55 8.43 8.14 3m85H1 GLY 96 HA2 -0.00 -0.03 0.27 -0.51 4.01 3.73 3m85H1 GLY 96 HA3 -0.01 0.24 0.86 -0.51 4.01 4.59 3m85H1 PRO 97 HA -0.01 0.07 0.48 -0.51 4.44 4.46 3m85H1 PRO 97 HB2 -0.01 0.05 -0.04 -0.04 2.28 2.25 3m85H1 PRO 97 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 3m85H1 PRO 97 HG2 -0.00 0.04 0.07 -0.04 2.03 2.09 3m85H1 PRO 97 HG3 -0.00 0.03 0.07 -0.04 2.03 2.08 3m85H1 PRO 97 HD2 -0.01 0.16 0.19 -0.04 3.68 3.98 3m85H1 PRO 97 HD3 -0.00 0.07 0.19 -0.04 3.65 3.87 3m85H1 PRO 98 HA -0.05 -0.06 0.37 -0.51 4.44 4.19 3m85H1 PRO 98 HB2 -0.02 0.00 0.05 -0.04 2.28 2.27 3m85H1 PRO 98 HB3 -0.03 -0.00 0.04 -0.04 2.02 1.99 3m85H1 PRO 98 HG2 -0.01 0.04 0.08 -0.04 2.03 2.11 3m85H1 PRO 98 HG3 -0.02 0.07 0.12 -0.04 2.03 2.16 3m85H1 PRO 98 HD2 -0.01 0.10 0.18 -0.04 3.68 3.91 3m85H1 PRO 98 HD3 -0.01 0.13 0.23 -0.04 3.65 3.96 3m85H1 ASP 99 H -0.07 0.03 0.21 -0.55 8.40 8.01 3m85H1 ASP 99 HA -0.03 0.27 0.84 -0.75 4.63 4.96 3m85H1 ASP 99 HB2 -0.05 -0.09 0.18 -0.04 2.71 2.71 3m85H1 ASP 99 HB3 -0.06 0.23 0.13 -0.04 2.70 2.96 3m85H1 GLU 100 H -0.02 0.24 0.16 -0.55 8.60 8.43 3m85H1 GLU 100 HA -0.01 0.12 0.27 -0.75 4.29 3.91 3m85H1 GLU 100 HB2 -0.01 0.01 0.01 -0.04 2.09 2.06 3m85H1 GLU 100 HB3 -0.00 0.05 0.12 -0.04 1.99 2.12 3m85H1 GLU 100 HG2 -0.00 0.07 0.08 -0.04 2.34 2.45 3m85H1 GLU 100 HG3 -0.01 -0.05 0.19 -0.04 2.34 2.43 3m85H1 ASN 101 H -0.05 0.07 -0.39 -0.55 8.53 7.62 3m85H1 ASN 101 HA -0.02 0.09 0.43 -0.75 4.76 4.50 3m85H1 ASN 101 HB2 -0.10 0.02 0.06 -0.04 2.88 2.82 3m85H1 ASN 101 HB3 -0.04 0.01 -0.04 -0.04 2.79 2.68 3m85H1 ASN 101 HD21 -0.01 0.08 0.01 -0.04 7.03 7.07 3m85H1 ASN 101 HD22 -0.04 -0.05 0.04 -0.04 7.74 7.65 3m85H1 SER 102 H -0.10 0.10 -0.03 -0.55 8.46 7.89 3m85H1 SER 102 HA -0.08 0.01 0.31 -0.75 4.49 3.98 3m85H1 SER 102 HB2 -0.09 -0.10 0.21 -0.04 3.95 3.93 3m85H1 SER 102 HB3 -0.06 0.21 0.07 -0.04 3.93 4.12 3m85H1 ILE 103 H -0.03 0.36 -0.58 -0.55 8.25 7.45 3m85H1 ILE 103 HA -0.01 0.09 0.54 -0.75 4.18 4.05 3m85H1 ILE 103 HB -0.01 0.07 0.09 -0.04 1.89 1.99 3m85H1 ILE 103 HG12 -0.01 0.01 -0.02 -0.04 1.49 1.43 3m85H1 ILE 103 HG13 -0.02 -0.01 -0.13 -0.04 1.21 1.01 3m85H1 ILE 103 HG23 -0.00 0.00 -0.17 -0.04 0.93 0.72 3m85H1 ILE 103 HD13 -0.01 0.00 -0.12 -0.04 0.88 0.72 3m85H1 GLU 104 H -0.01 0.79 0.18 -0.55 8.60 9.02 3m85H1 GLU 104 HA 0.01 0.02 0.39 -0.75 4.29 3.95 3m85H1 GLU 104 HB2 0.00 0.09 0.17 -0.04 2.09 2.31 3m85H1 GLU 104 HB3 0.00 -0.03 0.14 -0.04 1.99 2.07 3m85H1 GLU 104 HG2 0.02 -0.05 -0.10 -0.04 2.34 2.17 3m85H1 GLU 104 HG3 0.02 -0.03 -0.03 -0.04 2.34 2.26 3m85H1 LEU 105 H -0.01 0.79 -0.27 -0.55 8.37 8.34 3m85H1 LEU 105 HA 0.02 -0.06 0.21 -0.75 4.35 3.77 3m85H1 LEU 105 HB2 -0.00 -0.02 -0.05 -0.04 1.64 1.53 3m85H1 LEU 105 HB3 -0.01 0.12 -0.04 -0.04 1.64 1.67 3m85H1 LEU 105 HG 0.03 -0.06 -0.07 -0.04 1.64 1.50 3m85H1 LEU 105 HD13 0.03 -0.01 -0.30 -0.04 0.93 0.60 3m85H1 LEU 105 HD23 0.02 0.02 -0.30 -0.04 0.89 0.59 3m85H1 ALA 106 H 0.00 0.42 -0.26 -0.55 8.40 8.02 3m85H1 ALA 106 HA 0.02 -0.01 0.31 -0.75 4.34 3.91 3m85H1 ALA 106 HB3 0.01 0.08 0.09 -0.04 1.41 1.55 3m85H1 ARG 107 H 0.01 0.74 -0.03 -0.55 8.46 8.63 3m85H1 ARG 107 HA 0.01 0.02 0.30 -0.75 4.34 3.92 3m85H1 ARG 107 HB2 0.01 0.05 0.07 -0.04 1.90 1.99 3m85H1 ARG 107 HB3 0.01 -0.04 0.01 -0.04 1.80 1.74 3m85H1 ARG 107 HG2 0.01 -0.01 0.02 -0.04 1.67 1.65 3m85H1 ARG 107 HG3 0.01 0.12 0.00 -0.04 1.67 1.76 3m85H1 ARG 107 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.12 3m85H1 ARG 107 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.09 3m85H1 VAL 108 H 0.02 0.58 -0.28 -0.55 8.24 8.01 3m85H1 VAL 108 HA 0.02 0.04 0.42 -0.75 4.13 3.86 3m85H1 VAL 108 HB 0.03 0.07 0.02 -0.04 2.12 2.20 3m85H1 VAL 108 HG13 0.03 -0.02 -0.30 -0.04 0.97 0.64 3m85H1 VAL 108 HG23 0.02 0.02 -0.09 -0.04 0.95 0.87 3m85H1 VAL 109 H 0.02 0.47 -0.17 -0.55 8.24 8.02 3m85H1 VAL 109 HA 0.03 -0.01 0.29 -0.75 4.13 3.68 3m85H1 VAL 109 HB 0.03 0.16 0.12 -0.04 2.12 2.39 3m85H1 VAL 109 HG13 0.03 0.00 -0.29 -0.04 0.97 0.67 3m85H1 VAL 109 HG23 0.04 -0.03 -0.12 -0.04 0.95 0.79 3m85H1 ASP 110 H 0.02 0.80 -0.05 -0.55 8.40 8.62 3m85H1 ASP 110 HA 0.01 -0.01 0.32 -0.75 4.63 4.21 3m85H1 ASP 110 HB2 0.02 0.02 0.09 -0.04 2.71 2.79 3m85H1 ASP 110 HB3 0.01 0.07 0.09 -0.04 2.70 2.83 3m85H1 ARG 111 H 0.01 0.42 -0.57 -0.55 8.46 7.76 3m85H1 ARG 111 HA 0.01 -0.03 0.34 -0.75 4.34 3.90 3m85H1 ARG 111 HB2 0.01 0.22 0.26 -0.04 1.90 2.35 3m85H1 ARG 111 HB3 0.01 -0.05 0.03 -0.04 1.80 1.75 3m85H1 ARG 111 HG2 0.01 -0.02 0.03 -0.04 1.67 1.65 3m85H1 ARG 111 HG3 0.01 -0.04 0.05 -0.04 1.67 1.64 3m85H1 ARG 111 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 3m85H1 ARG 111 HD3 0.01 0.10 -0.05 -0.04 3.22 3.25 3m85H1 GLY 112 H 0.01 0.51 -0.05 -0.55 8.43 8.36 3m85H1 GLY 112 HA2 0.00 -0.04 0.14 -0.51 4.01 3.60 3m85H1 GLY 112 HA3 0.01 0.02 0.15 -0.51 4.01 3.68 3m85H1 ILE 113 H 0.01 0.45 -0.51 -0.55 8.25 7.65 3m85H1 ILE 113 HA -0.01 0.01 0.49 -0.75 4.18 3.92 3m85H1 ILE 113 HB 0.01 0.11 0.07 -0.04 1.89 2.04 3m85H1 ILE 113 HG12 0.00 -0.01 -0.12 -0.04 1.49 1.33 3m85H1 ILE 113 HG13 0.01 -0.02 -0.14 -0.04 1.21 1.01 3m85H1 ILE 113 HG23 0.00 -0.02 -0.21 -0.04 0.93 0.66 3m85H1 ILE 113 HD13 0.02 -0.01 -0.22 -0.04 0.88 0.63 3m85H1 ARG 114 H 0.00 0.77 0.13 -0.55 8.46 8.82 3m85H1 ARG 114 HA -0.00 -0.04 0.37 -0.75 4.34 3.91 3m85H1 ARG 114 HB2 0.00 0.03 0.16 -0.04 1.90 2.05 3m85H1 ARG 114 HB3 0.00 0.02 0.24 -0.04 1.80 2.02 3m85H1 ARG 114 HG2 0.00 -0.01 -0.12 -0.04 1.67 1.50 3m85H1 ARG 114 HG3 -0.00 -0.04 0.03 -0.04 1.67 1.62 3m85H1 ARG 114 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 3m85H1 ARG 114 HD3 -0.00 -0.04 -0.00 -0.04 3.22 3.13 3m85H1 GLU 115 H 0.00 0.75 -0.01 -0.55 8.60 8.80 3m85H1 GLU 115 HA -0.00 0.02 0.35 -0.75 4.29 3.90 3m85H1 GLU 115 HB2 0.00 0.05 -0.05 -0.04 2.09 2.06 3m85H1 GLU 115 HB3 0.00 0.01 0.03 -0.04 1.99 2.00 3m85H1 GLU 115 HG2 0.00 -0.03 0.05 -0.04 2.34 2.33 3m85H1 GLU 115 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 3m85H1 SER 116 H -0.01 0.42 -0.29 -0.55 8.46 8.04 3m85H1 SER 116 HA -0.01 0.02 0.52 -0.75 4.49 4.27 3m85H1 SER 116 HB2 -0.02 -0.20 0.10 -0.04 3.95 3.78 3m85H1 SER 116 HB3 -0.01 0.10 0.10 -0.04 3.93 4.07 3m85H1 GLU 117 H -0.01 0.39 -0.68 -0.55 8.60 7.77 3m85H1 GLU 117 HA -0.00 0.09 0.31 -0.75 4.29 3.93 3m85H1 GLU 117 HB2 -0.01 0.08 0.01 -0.04 2.09 2.13 3m85H1 GLU 117 HB3 -0.00 -0.11 0.13 -0.04 1.99 1.97 3m85H1 GLU 117 HG2 -0.00 0.16 0.01 -0.04 2.34 2.46 3m85H1 GLU 117 HG3 -0.00 0.06 -0.20 -0.04 2.34 2.15 3m85H1 ALA 118 H -0.01 0.40 -0.21 -0.55 8.40 8.03 3m85H1 ALA 118 HA -0.02 0.06 0.19 -0.75 4.34 3.82 3m85H1 ALA 118 HB3 -0.02 0.01 -0.03 -0.04 1.41 1.33 3m85H1 VAL 119 H -0.00 0.15 -0.40 -0.55 8.24 7.44 3m85H1 VAL 119 HA -0.00 0.29 0.97 -0.75 4.13 4.63 3m85H1 VAL 119 HB -0.00 -0.08 -0.04 -0.04 2.12 1.95 3m85H1 VAL 119 HG13 -0.00 0.01 -0.32 -0.04 0.97 0.61 3m85H1 VAL 119 HG23 -0.01 0.02 -0.24 -0.04 0.95 0.68 3m85H1 ASP 120 H 0.01 0.31 0.05 -0.55 8.40 8.22 3m85H1 ASP 120 HA 0.01 0.04 0.39 -0.75 4.63 4.31 3m85H1 ASP 120 HB2 0.00 0.06 0.08 -0.04 2.71 2.82 3m85H1 ASP 120 HB3 0.01 0.03 0.19 -0.04 2.70 2.89 3m85H1 LEU 121 H 0.01 0.27 0.29 -0.55 8.37 8.39 3m85H1 LEU 121 HA 0.03 0.14 0.31 -0.75 4.35 4.07 3m85H1 LEU 121 HB2 0.01 -0.16 0.10 -0.04 1.64 1.55 3m85H1 LEU 121 HB3 0.02 0.20 -0.17 -0.04 1.64 1.65 3m85H1 LEU 121 HG 0.01 0.07 0.17 -0.04 1.64 1.84 3m85H1 LEU 121 HD13 -0.00 0.02 0.06 -0.04 0.93 0.97 3m85H1 LEU 121 HD23 0.01 0.01 -0.15 -0.04 0.89 0.71 3m85H1 SER 122 H 0.02 0.09 -0.07 -0.55 8.46 7.95 3m85H1 SER 122 HA 0.02 -0.09 0.32 -0.75 4.49 3.99 3m85H1 SER 122 HB2 0.01 0.03 0.06 -0.04 3.95 4.00 3m85H1 SER 122 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 3m85H1 LYS 123 H 0.04 0.17 -1.06 -0.55 8.42 7.01 3m85H1 LYS 123 HA 0.03 0.03 0.61 -0.75 4.32 4.23 3m85H1 LYS 123 HB2 0.03 0.02 0.12 -0.04 1.87 1.99 3m85H1 LYS 123 HB3 0.06 0.04 0.08 -0.04 1.79 1.94 3m85H1 LYS 123 HG2 0.00 -0.01 0.05 -0.04 1.46 1.46 3m85H1 LYS 123 HG3 -0.01 0.00 0.04 -0.04 1.46 1.46 3m85H1 LYS 123 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 3m85H1 LYS 123 HD3 0.00 -0.07 -0.03 -0.04 1.68 1.55 3m85H1 LYS 123 HE2 -0.04 0.01 0.01 -0.04 2.99 2.94 3m85H1 LYS 123 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.89 3m85H1 LEU 124 H 0.11 0.32 0.09 -0.55 8.37 8.34 3m85H1 LEU 124 HA 0.40 0.07 0.44 -0.75 4.35 4.51 3m85H1 LEU 124 HB2 0.42 -0.11 0.26 -0.04 1.64 2.18 3m85H1 LEU 124 HB3 0.17 -0.06 0.06 -0.04 1.64 1.77 3m85H1 LEU 124 HG 0.09 0.16 0.23 -0.04 1.64 2.08 3m85H1 LEU 124 HD13 0.08 0.01 -0.11 -0.04 0.93 0.87 3m85H1 LEU 124 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.75 3m85H1 VAL 125 H 0.13 0.65 -0.23 -0.55 8.24 8.24 3m85H1 VAL 125 HA 0.02 0.06 0.80 -0.75 4.13 4.26 3m85H1 VAL 125 HB 0.04 -0.06 -0.10 -0.04 2.12 1.95 3m85H1 VAL 125 HG13 0.03 0.05 0.01 -0.04 0.97 1.02 3m85H1 VAL 125 HG23 -0.00 -0.03 -0.21 -0.04 0.95 0.67 3m85H1 ILE 126 H -0.09 0.41 0.27 -0.55 8.25 8.29 3m85H1 ILE 126 HA -0.05 0.21 0.89 -0.75 4.18 4.48 3m85H1 ILE 126 HB -0.18 -0.09 0.06 -0.04 1.89 1.63 3m85H1 ILE 126 HG12 -0.36 -0.09 -0.18 -0.04 1.49 0.82 3m85H1 ILE 126 HG13 -0.53 -0.11 -0.41 -0.04 1.21 0.12 3m85H1 ILE 126 HG23 -0.16 0.00 -0.06 -0.04 0.93 0.67 3m85H1 ILE 126 HD13 -1.08 0.02 -0.20 -0.04 0.88 -0.42 3m85H1 GLU 127 H -0.09 0.64 0.35 -0.55 8.60 8.95 3m85H1 GLU 127 HA -0.03 0.17 0.89 -0.75 4.29 4.56 3m85H1 GLU 127 HB2 -0.06 -0.30 0.31 -0.04 2.09 2.00 3m85H1 GLU 127 HB3 -0.04 0.13 0.07 -0.04 1.99 2.11 3m85H1 GLU 127 HG2 -0.03 0.04 0.09 -0.04 2.34 2.40 3m85H1 GLU 127 HG3 -0.04 0.04 -0.02 -0.04 2.34 2.28 3m85H1 GLU 128 H -0.02 0.14 0.06 -0.55 8.60 8.24 3m85H1 GLU 128 HA -0.01 0.07 0.41 -0.75 4.29 4.00 3m85H1 GLU 128 HB2 -0.01 0.01 0.13 -0.04 2.09 2.18 3m85H1 GLU 128 HB3 -0.01 -0.03 0.10 -0.04 1.99 2.01 3m85H1 GLU 128 HG2 -0.01 -0.04 -0.03 -0.04 2.34 2.23 3m85H1 GLU 128 HG3 -0.01 0.06 -0.17 -0.04 2.34 2.18 3m85H1 GLY 129 H -0.02 0.62 0.33 -0.55 8.43 8.82 3m85H1 GLY 129 HA2 -0.02 0.00 0.42 -0.51 4.01 3.91 3m85H1 GLY 129 HA3 -0.01 -0.05 0.29 -0.51 4.01 3.72 3m85H1 GLU 130 H -0.03 0.58 -0.67 -0.55 8.60 7.93 3m85H1 GLU 130 HA -0.03 0.16 0.98 -0.75 4.29 4.64 3m85H1 GLU 130 HB2 -0.03 0.10 -0.08 -0.04 2.09 2.04 3m85H1 GLU 130 HB3 -0.04 -0.24 0.17 -0.04 1.99 1.84 3m85H1 GLU 130 HG2 -0.03 -0.05 -0.01 -0.04 2.34 2.21 3m85H1 GLU 130 HG3 -0.03 -0.02 -0.09 -0.04 2.34 2.15 3m85H1 LYS 131 H -0.07 0.06 0.25 -0.55 8.42 8.10 3m85H1 LYS 131 HA -0.11 0.35 0.97 -0.75 4.32 4.77 3m85H1 LYS 131 HB2 -0.11 -0.07 0.16 -0.04 1.87 1.80 3m85H1 LYS 131 HB3 -0.21 0.01 -0.01 -0.04 1.79 1.54 3m85H1 LYS 131 HG2 -0.11 0.03 -0.02 -0.04 1.46 1.32 3m85H1 LYS 131 HG3 -0.11 0.04 -0.04 -0.04 1.46 1.31 3m85H1 LYS 131 HD2 -0.05 0.05 -0.33 -0.04 1.69 1.31 3m85H1 LYS 131 HD3 -0.06 -0.04 -0.05 -0.04 1.68 1.49 3m85H1 LYS 131 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 3m85H1 LYS 131 HE3 -0.04 0.01 -0.07 -0.04 2.99 2.85 3m85H1 VAL 132 H -0.16 0.52 0.37 -0.55 8.24 8.42 3m85H1 VAL 132 HA -0.19 -0.05 0.75 -0.75 4.13 3.89 3m85H1 VAL 132 HB -0.06 -0.02 -0.40 -0.04 2.12 1.60 3m85H1 VAL 132 HG13 -0.02 0.05 -0.32 -0.04 0.97 0.64 3m85H1 VAL 132 HG23 -0.00 0.08 -0.04 -0.04 0.95 0.95 3m85H1 TRP 133 H 0.02 0.50 0.14 -0.55 7.97 8.09 3m85H1 TRP 133 HA -0.11 -0.03 0.30 -0.75 4.62 4.03 3m85H1 TRP 133 HB2 -0.04 0.16 0.15 -0.04 3.23 3.46 3m85H1 TRP 133 HB3 -0.07 -0.03 -0.11 -0.04 3.23 2.98 3m85H1 TRP 133 HD1 0.03 -0.04 -0.10 -0.04 7.22 7.08 3m85H1 TRP 133 HE1 0.10 0.06 -0.14 -0.04 10.20 10.17 3m85H1 TRP 133 HE3 -0.18 -0.05 -0.20 -0.04 7.59 7.12 3m85H1 TRP 133 HZ2 -0.00 0.01 -0.23 -0.04 7.44 7.18 3m85H1 TRP 133 HZ3 -0.47 0.05 -0.23 -0.04 7.13 6.43 3m85H1 TRP 133 HH2 -0.06 0.12 -0.50 -0.04 7.19 6.71 3m85H1 ILE 134 H 0.15 0.42 0.27 -0.55 8.25 8.53 3m85H1 ILE 134 HA -0.06 0.11 0.96 -0.75 4.18 4.43 3m85H1 ILE 134 HB -0.06 0.17 0.19 -0.04 1.89 2.15 3m85H1 ILE 134 HG12 -0.08 -0.07 -0.10 -0.04 1.49 1.20 3m85H1 ILE 134 HG13 -0.05 0.14 -0.18 -0.04 1.21 1.08 3m85H1 ILE 134 HG23 -0.54 -0.04 -0.19 -0.04 0.93 0.11 3m85H1 ILE 134 HD13 -0.06 -0.00 -0.07 -0.04 0.88 0.71 3m85H1 VAL 135 H -0.12 1.07 0.34 -0.55 8.24 8.98 3m85H1 VAL 135 HA -0.02 0.18 0.98 -0.75 4.13 4.52 3m85H1 VAL 135 HB -0.04 -0.03 0.20 -0.04 2.12 2.20 3m85H1 VAL 135 HG13 -0.02 -0.01 -0.21 -0.04 0.97 0.68 3m85H1 VAL 135 HG23 -0.02 0.02 -0.23 -0.04 0.95 0.67 3m85H1 PHE 136 H 0.15 0.79 0.36 -0.55 8.34 9.08 3m85H1 PHE 136 HA 0.02 0.08 0.80 -0.75 4.62 4.76 3m85H1 PHE 136 HB2 0.02 0.04 0.28 -0.04 3.15 3.45 3m85H1 PHE 136 HB3 0.02 -0.03 -0.03 -0.04 3.06 2.97 3m85H1 PHE 136 HD2 0.03 0.06 -0.04 -0.04 7.28 7.29 3m85H1 PHE 136 HE2 0.03 0.01 -0.08 -0.04 7.38 7.30 3m85H1 PHE 136 HZ 0.02 -0.00 -0.06 -0.04 7.32 7.24 3m85H1 VAL 137 H 0.11 0.90 0.45 -0.55 8.24 9.15 3m85H1 VAL 137 HA 0.08 0.19 1.00 -0.75 4.13 4.65 3m85H1 VAL 137 HB 0.05 -0.09 0.23 -0.04 2.12 2.27 3m85H1 VAL 137 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.79 3m85H1 VAL 137 HG23 0.03 0.03 -0.15 -0.04 0.95 0.82 3m85H1 ASP 138 H 0.07 0.69 0.27 -0.55 8.40 8.89 3m85H1 ASP 138 HA 0.07 0.17 1.07 -0.75 4.63 5.19 3m85H1 ASP 138 HB2 0.05 0.10 0.16 -0.04 2.71 2.98 3m85H1 ASP 138 HB3 0.06 -0.03 -0.03 -0.04 2.70 2.66 3m85H1 ILE 139 H 0.06 0.69 0.38 -0.55 8.25 8.83 3m85H1 ILE 139 HA 0.07 0.14 0.84 -0.75 4.18 4.48 3m85H1 ILE 139 HB 0.03 -0.05 0.25 -0.04 1.89 2.08 3m85H1 ILE 139 HG12 0.05 0.01 -0.12 -0.04 1.49 1.39 3m85H1 ILE 139 HG13 0.05 0.04 -0.17 -0.04 1.21 1.09 3m85H1 ILE 139 HG23 0.04 -0.03 -0.17 -0.04 0.93 0.73 3m85H1 ILE 139 HD13 0.04 -0.02 -0.17 -0.04 0.88 0.69 3m85H1 HIS 140 H 0.13 0.76 0.36 -0.55 8.41 9.11 3m85H1 HIS 140 HA 0.03 0.19 1.17 -0.75 4.63 5.27 3m85H1 HIS 140 HB2 0.02 -0.02 -0.12 -0.04 3.26 3.10 3m85H1 HIS 140 HB3 0.02 -0.01 0.20 -0.04 3.20 3.36 3m85H1 HIS 140 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.89 3m85H1 HIS 140 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.71 3m85H1 ALA 141 H -0.06 0.38 0.24 -0.55 8.40 8.42 3m85H1 ALA 141 HA 0.08 0.00 0.69 -0.75 4.34 4.36 3m85H1 ALA 141 HB3 0.11 -0.02 0.08 -0.04 1.41 1.54 3m85H1 LEU 142 H 0.07 0.48 0.29 -0.55 8.37 8.67 3m85H1 LEU 142 HA 0.10 0.20 0.89 -0.75 4.35 4.79 3m85H1 LEU 142 HB2 0.05 -0.07 -0.09 -0.04 1.64 1.49 3m85H1 LEU 142 HB3 0.05 0.01 -0.11 -0.04 1.64 1.55 3m85H1 LEU 142 HG 0.13 0.06 -0.34 -0.04 1.64 1.45 3m85H1 LEU 142 HD13 0.04 -0.01 -0.17 -0.04 0.93 0.75 3m85H1 LEU 142 HD23 0.12 0.02 -0.07 -0.04 0.89 0.92 3m85H1 ASP 143 H 0.03 0.35 0.28 -0.55 8.40 8.51 3m85H1 ASP 143 HA -0.04 0.16 0.85 -0.75 4.63 4.85 3m85H1 ASP 143 HB2 0.00 0.01 -0.05 -0.04 2.71 2.62 3m85H1 ASP 143 HB3 -0.00 0.05 0.20 -0.04 2.70 2.91 3m85H1 ASP 144 H -0.11 0.20 0.06 -0.55 8.40 8.00 3m85H1 ASP 144 HA -0.01 0.11 0.80 -0.75 4.63 4.77 3m85H1 ASP 144 HB2 -0.10 0.09 -0.14 -0.04 2.71 2.52 3m85H1 ASP 144 HB3 -0.28 0.03 -0.03 -0.04 2.70 2.38 3m85H1 ASP 145 H -0.01 0.29 0.05 -0.55 8.40 8.19 3m85H1 ASP 145 HA -0.03 0.19 0.83 -0.75 4.63 4.87 3m85H1 ASP 145 HB2 -0.02 0.13 -0.26 -0.04 2.71 2.53 3m85H1 ASP 145 HB3 -0.01 0.02 0.11 -0.04 2.70 2.78 3m85H1 GLY 146 H 0.00 0.02 -0.21 -0.55 8.43 7.70 3m85H1 GLY 146 HA2 0.01 -0.06 0.25 -0.51 4.01 3.70 3m85H1 GLY 146 HA3 -0.01 0.33 0.45 -0.51 4.01 4.27 3m85H1 ASN 147 H 0.02 0.12 0.07 -0.55 8.53 8.19 3m85H1 ASN 147 HA 0.02 -0.05 0.33 -0.75 4.76 4.31 3m85H1 ASN 147 HB2 -0.03 0.19 -0.31 -0.04 2.88 2.69 3m85H1 ASN 147 HB3 0.02 0.13 0.22 -0.04 2.79 3.12 3m85H1 ASN 147 HD21 -0.05 -0.05 0.15 -0.04 7.03 7.04 3m85H1 ASN 147 HD22 -0.18 0.10 0.06 -0.04 7.74 7.67 3m85H1 LEU 148 H 0.05 0.10 -0.10 -0.55 8.37 7.88 3m85H1 LEU 148 HA 0.06 0.17 0.30 -0.75 4.35 4.12 3m85H1 LEU 148 HB2 0.09 -0.04 -0.00 -0.04 1.64 1.64 3m85H1 LEU 148 HB3 0.07 0.07 -0.11 -0.04 1.64 1.63 3m85H1 LEU 148 HG 0.08 -0.12 -0.08 -0.04 1.64 1.48 3m85H1 LEU 148 HD13 0.21 0.02 -0.08 -0.04 0.93 1.03 3m85H1 LEU 148 HD23 0.07 0.04 -0.07 -0.04 0.89 0.89 3m85H1 LEU 149 H 0.05 -0.05 -0.50 -0.55 8.37 7.33 3m85H1 LEU 149 HA 0.05 0.15 0.22 -0.75 4.35 4.01 3m85H1 LEU 149 HB2 0.04 0.02 -0.05 -0.04 1.64 1.61 3m85H1 LEU 149 HB3 0.05 -0.10 0.00 -0.04 1.64 1.55 3m85H1 LEU 149 HG 0.06 0.02 -0.35 -0.04 1.64 1.33 3m85H1 LEU 149 HD13 0.04 0.01 -0.15 -0.04 0.93 0.79 3m85H1 LEU 149 HD23 0.04 0.01 -0.17 -0.04 0.89 0.73 3m85H1 ASP 150 H 0.07 0.04 -0.13 -0.55 8.40 7.83 3m85H1 ASP 150 HA 0.10 0.09 0.29 -0.75 4.63 4.36 3m85H1 ASP 150 HB2 0.14 0.00 0.14 -0.04 2.71 2.95 3m85H1 ASP 150 HB3 0.26 0.11 -0.03 -0.04 2.70 3.01 3m85H1 ALA 151 H 0.09 0.39 -0.21 -0.55 8.40 8.13 3m85H1 ALA 151 HA 0.09 0.07 0.37 -0.75 4.34 4.12 3m85H1 ALA 151 HB3 0.07 0.03 -0.07 -0.04 1.41 1.40 3m85H1 SER 152 H 0.06 0.51 -0.35 -0.55 8.46 8.14 3m85H1 SER 152 HA 0.06 -0.01 0.22 -0.75 4.49 4.00 3m85H1 SER 152 HB2 0.05 0.11 0.06 -0.04 3.95 4.14 3m85H1 SER 152 HB3 0.05 -0.05 -0.07 -0.04 3.93 3.82 3m85H1 ALA 153 H 0.07 0.44 -0.32 -0.55 8.40 8.03 3m85H1 ALA 153 HA 0.05 0.00 0.26 -0.75 4.34 3.90 3m85H1 ALA 153 HB3 0.06 0.04 -0.02 -0.04 1.41 1.45 3m85H1 LEU 154 H 0.09 0.51 -0.16 -0.55 8.37 8.26 3m85H1 LEU 154 HA 0.23 0.10 0.43 -0.75 4.35 4.36 3m85H1 LEU 154 HB2 0.10 0.12 0.16 -0.04 1.64 1.98 3m85H1 LEU 154 HB3 0.08 -0.01 -0.01 -0.04 1.64 1.66 3m85H1 LEU 154 HG 0.12 0.01 -0.05 -0.04 1.64 1.67 3m85H1 LEU 154 HD13 0.28 -0.00 0.00 -0.04 0.93 1.17 3m85H1 LEU 154 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.83 3m85H1 ALA 155 H 0.07 0.66 -0.14 -0.55 8.40 8.45 3m85H1 ALA 155 HA 0.04 0.01 0.26 -0.75 4.34 3.90 3m85H1 ALA 155 HB3 0.04 -0.01 -0.06 -0.04 1.41 1.34 3m85H1 ALA 156 H 0.06 0.94 -0.10 -0.55 8.40 8.76 3m85H1 ALA 156 HA 0.05 -0.05 0.29 -0.75 4.34 3.88 3m85H1 ALA 156 HB3 0.05 0.00 -0.05 -0.04 1.41 1.37 3m85H1 ILE 157 H 0.09 0.49 -0.34 -0.55 8.25 7.94 3m85H1 ILE 157 HA 0.05 0.03 0.46 -0.75 4.18 3.96 3m85H1 ILE 157 HB 0.02 0.07 0.06 -0.04 1.89 2.01 3m85H1 ILE 157 HG12 -0.10 0.01 -0.00 -0.04 1.49 1.36 3m85H1 ILE 157 HG13 0.01 -0.01 -0.09 -0.04 1.21 1.07 3m85H1 ILE 157 HG23 0.21 0.08 0.02 -0.04 0.93 1.20 3m85H1 ILE 157 HD13 -0.00 -0.01 0.01 -0.04 0.88 0.84 3m85H1 ALA 158 H 0.20 0.51 -0.11 -0.55 8.40 8.45 3m85H1 ALA 158 HA 0.18 0.05 0.38 -0.75 4.34 4.20 3m85H1 ALA 158 HB3 -0.02 0.00 -0.00 -0.04 1.41 1.35 3m85H1 ALA 159 H 0.06 0.72 -0.34 -0.55 8.40 8.29 3m85H1 ALA 159 HA 0.02 -0.00 0.10 -0.75 4.34 3.70 3m85H1 ALA 159 HB3 0.03 0.02 -0.16 -0.04 1.41 1.26 3m85H1 LEU 160 H 0.04 0.54 -0.25 -0.55 8.37 8.15 3m85H1 LEU 160 HA -0.00 -0.04 0.24 -0.75 4.35 3.79 3m85H1 LEU 160 HB2 0.03 0.12 0.14 -0.04 1.64 1.89 3m85H1 LEU 160 HB3 0.01 -0.02 -0.08 -0.04 1.64 1.50 3m85H1 LEU 160 HG 0.02 0.04 -0.04 -0.04 1.64 1.61 3m85H1 LEU 160 HD13 0.01 -0.02 -0.16 -0.04 0.93 0.72 3m85H1 LEU 160 HD23 -0.00 -0.02 -0.13 -0.04 0.89 0.69 3m85H1 MET 161 H 0.05 0.67 -0.19 -0.55 8.47 8.46 3m85H1 MET 161 HA 0.02 0.05 0.50 -0.75 4.52 4.34 3m85H1 MET 161 HB2 0.10 0.05 0.09 -0.04 2.15 2.34 3m85H1 MET 161 HB3 0.06 -0.07 0.12 -0.04 2.03 2.11 3m85H1 MET 161 HG2 0.03 -0.04 0.06 -0.04 2.63 2.64 3m85H1 MET 161 HG3 0.06 0.17 0.04 -0.04 2.56 2.79 3m85H1 MET 161 HE3 0.31 -0.01 0.00 -0.04 2.10 2.36 3m85H1 ASN 162 H 0.01 0.40 -0.67 -0.55 8.53 7.73 3m85H1 ASN 162 HA -0.00 0.14 0.90 -0.75 4.76 5.04 3m85H1 ASN 162 HB2 0.00 0.04 0.27 -0.04 2.88 3.15 3m85H1 ASN 162 HB3 -0.01 -0.12 0.28 -0.04 2.79 2.90 3m85H1 ASN 162 HD21 0.02 -0.09 -0.09 -0.04 7.03 6.83 3m85H1 ASN 162 HD22 0.03 0.39 -0.14 -0.04 7.74 7.98 3m85H1 THR 163 H -0.02 0.32 -0.16 -0.55 8.28 7.86 3m85H1 THR 163 HA -0.04 0.32 1.08 -0.75 4.39 4.99 3m85H1 THR 163 HB -0.06 0.09 0.14 -0.04 4.32 4.46 3m85H1 THR 163 HG23 -0.11 -0.05 -0.38 -0.04 1.22 0.64 3m85H1 LYS 164 H -0.08 0.68 0.30 -0.55 8.42 8.77 3m85H1 LYS 164 HA -0.16 0.17 0.93 -0.75 4.32 4.51 3m85H1 LYS 164 HB2 -0.08 0.05 0.13 -0.04 1.87 1.93 3m85H1 LYS 164 HB3 -0.11 -0.06 -0.05 -0.04 1.79 1.54 3m85H1 LYS 164 HG2 -0.05 -0.06 -0.15 -0.04 1.46 1.16 3m85H1 LYS 164 HG3 -0.05 0.03 -0.25 -0.04 1.46 1.15 3m85H1 LYS 164 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.55 3m85H1 LYS 164 HD3 -0.03 0.07 -0.00 -0.04 1.68 1.68 3m85H1 LYS 164 HE2 -0.04 0.00 -0.05 -0.04 2.99 2.86 3m85H1 LYS 164 HE3 -0.02 -0.03 -0.08 -0.04 2.99 2.81 3m85H1 VAL 165 H -0.49 0.67 0.23 -0.55 8.24 8.11 3m85H1 VAL 165 HA -0.60 0.12 0.52 -0.75 4.13 3.41 3m85H1 VAL 165 HB -1.26 -0.13 0.13 -0.04 2.12 0.83 3m85H1 VAL 165 HG13 -1.61 -0.02 -0.15 -0.04 0.97 -0.84 3m85H1 VAL 165 HG23 -0.82 0.07 -0.06 -0.04 0.95 0.09 3m85H1 PRO 166 HA 0.03 0.07 0.41 -0.51 4.44 4.43 3m85H1 PRO 166 HB2 0.57 0.02 0.16 -0.04 2.28 2.99 3m85H1 PRO 166 HB3 0.23 0.03 0.13 -0.04 2.02 2.37 3m85H1 PRO 166 HG2 0.10 0.19 0.01 -0.04 2.03 2.29 3m85H1 PRO 166 HG3 -0.01 0.06 0.14 -0.04 2.03 2.18 3m85H1 PRO 166 HD2 -1.09 0.09 -0.01 -0.04 3.68 2.63 3m85H1 PRO 166 HD3 -0.51 0.16 0.25 -0.04 3.65 3.51 3m85H1 ALA 167 H -0.04 0.41 -0.46 -0.55 8.40 7.77 3m85H1 ALA 167 HA 0.54 0.09 0.12 -0.75 4.34 4.33 3m85H1 ALA 167 HB3 0.20 -0.02 -0.44 -0.04 1.41 1.12 3m85H1 GLU 168 H 0.11 0.07 -0.09 -0.55 8.60 8.14 3m85H1 GLU 168 HA 0.09 0.02 0.34 -0.75 4.29 3.99 3m85H1 GLU 168 HB2 0.05 -0.01 0.07 -0.04 2.09 2.16 3m85H1 GLU 168 HB3 0.05 0.01 0.05 -0.04 1.99 2.06 3m85H1 GLU 168 HG2 0.07 0.09 0.18 -0.04 2.34 2.64 3m85H1 GLU 168 HG3 0.04 0.03 0.11 -0.04 2.34 2.48 3m85H1 ARG 169 H 0.10 0.06 -0.25 -0.55 8.46 7.82 3m85H1 ARG 169 HA -0.05 -0.01 0.29 -0.75 4.34 3.82 3m85H1 ARG 169 HB2 0.03 -0.07 0.08 -0.04 1.90 1.90 3m85H1 ARG 169 HB3 0.16 0.20 0.03 -0.04 1.80 2.16 3m85H1 ARG 169 HG2 -0.59 0.03 -0.08 -0.04 1.67 0.99 3m85H1 ARG 169 HG3 -0.16 -0.05 0.06 -0.04 1.67 1.48 3m85H1 ARG 169 HD2 -0.07 0.06 0.00 -0.04 3.22 3.17 3m85H1 ARG 169 HD3 -0.11 -0.03 0.02 -0.04 3.22 3.05 3m85H1 PHE 170 H 0.34 0.35 -0.71 -0.55 8.34 7.77 3m85H1 PHE 170 HA 0.04 0.13 0.79 -0.75 4.62 4.82 3m85H1 PHE 170 HB2 0.18 0.07 0.03 -0.04 3.15 3.39 3m85H1 PHE 170 HB3 -0.02 -0.06 0.13 -0.04 3.06 3.07 3m85H1 PHE 170 HD2 0.12 0.20 0.03 -0.04 7.28 7.58 3m85H1 PHE 170 HE2 0.10 -0.00 0.04 -0.04 7.38 7.48 3m85H1 PHE 170 HZ 0.10 -0.01 0.07 -0.04 7.32 7.44 3m85H1 ASP 171 H 0.08 0.67 -0.12 -0.55 8.40 8.48 3m85H1 ASP 171 HA 0.07 -0.09 0.38 -0.75 4.63 4.24 3m85H1 ASP 171 HB2 0.05 0.07 -0.15 -0.04 2.71 2.64 3m85H1 ASP 171 HB3 0.04 -0.07 0.17 -0.04 2.70 2.81 3m85H1 LEU 172 H 0.14 0.05 -0.08 -0.55 8.37 7.94 3m85H1 LEU 172 HA 0.08 0.14 0.76 -0.75 4.35 4.58 3m85H1 LEU 172 HB2 0.23 0.09 -0.28 -0.04 1.64 1.63 3m85H1 LEU 172 HB3 0.26 -0.08 -0.06 -0.04 1.64 1.72 3m85H1 LEU 172 HG -0.03 -0.07 0.01 -0.04 1.64 1.51 3m85H1 LEU 172 HD13 0.00 0.10 0.01 -0.04 0.93 1.00 3m85H1 LEU 172 HD23 -0.33 -0.02 -0.09 -0.04 0.89 0.40 3m85H1 GLY 173 H 0.12 -0.05 -0.02 -0.55 8.43 7.93 3m85H1 GLY 173 HA2 0.09 -0.01 0.24 -0.51 4.01 3.82 3m85H1 GLY 173 HA3 0.14 0.29 0.85 -0.51 4.01 4.77 3m85H1 GLU 174 H 0.10 0.12 0.11 -0.55 8.60 8.40 3m85H1 GLU 174 HA 0.08 0.01 0.50 -0.75 4.29 4.12 3m85H1 GLU 174 HB2 0.09 0.05 0.07 -0.04 2.09 2.26 3m85H1 GLU 174 HB3 0.07 0.05 0.13 -0.04 1.99 2.20 3m85H1 GLU 174 HG2 0.05 -0.02 0.01 -0.04 2.34 2.35 3m85H1 GLU 174 HG3 0.06 -0.03 0.07 -0.04 2.34 2.40 3m85H1 ASP 175 H 0.05 0.05 0.20 -0.55 8.40 8.16 3m85H1 ASP 175 HA -0.05 0.09 0.65 -0.75 4.63 4.56 3m85H1 ASP 175 HB2 0.00 -0.04 0.15 -0.04 2.71 2.78 3m85H1 ASP 175 HB3 -0.07 0.13 0.09 -0.04 2.70 2.81 3m85H1 TYR 176 H -0.42 0.22 0.27 -0.55 8.29 7.82 3m85H1 TYR 176 HA -0.02 0.10 0.71 -0.75 4.56 4.60 3m85H1 TYR 176 HB2 -0.02 0.03 0.09 -0.04 3.06 3.11 3m85H1 TYR 176 HB3 -0.01 0.03 -0.15 -0.04 2.98 2.82 3m85H1 TYR 176 HD2 -0.02 0.33 -0.20 -0.04 7.15 7.22 3m85H1 TYR 176 HE2 -0.00 0.02 -0.07 -0.04 6.85 6.76 3m85H1 LEU 177 H 0.11 0.08 0.15 -0.55 8.37 8.17 3m85H1 LEU 177 HA -0.04 0.20 0.58 -0.75 4.35 4.34 3m85H1 LEU 177 HB2 0.05 -0.06 0.03 -0.04 1.64 1.63 3m85H1 LEU 177 HB3 0.01 0.17 0.08 -0.04 1.64 1.86 3m85H1 LEU 177 HG 0.03 -0.07 0.09 -0.04 1.64 1.65 3m85H1 LEU 177 HD13 0.01 0.02 0.03 -0.04 0.93 0.95 3m85H1 LEU 177 HD23 -0.00 -0.03 -0.06 -0.04 0.89 0.76 3m85H1 LEU 178 H -0.05 0.62 0.32 -0.55 8.37 8.71 3m85H1 LEU 178 HA 0.01 0.05 0.55 -0.75 4.35 4.21 3m85H1 LEU 178 HB2 -0.12 -0.04 0.03 -0.04 1.64 1.47 3m85H1 LEU 178 HB3 -0.04 0.12 0.15 -0.04 1.64 1.83 3m85H1 LEU 178 HG -0.03 0.07 -0.24 -0.04 1.64 1.40 3m85H1 LEU 178 HD13 -0.11 -0.02 -0.09 -0.04 0.93 0.67 3m85H1 LEU 178 HD23 -0.05 0.00 -0.09 -0.04 0.89 0.71 3m85H1 PRO 179 HA 0.02 0.04 0.39 -0.51 4.44 4.38 3m85H1 PRO 179 HB2 0.01 -0.12 0.15 -0.04 2.28 2.28 3m85H1 PRO 179 HB3 0.01 0.02 0.08 -0.04 2.02 2.08 3m85H1 PRO 179 HG2 0.04 -0.01 0.11 -0.04 2.03 2.13 3m85H1 PRO 179 HG3 0.04 0.08 0.10 -0.04 2.03 2.21 3m85H1 PRO 179 HD2 0.04 0.05 0.15 -0.04 3.68 3.87 3m85H1 PRO 179 HD3 0.15 0.18 0.28 -0.04 3.65 4.22 3m85H1 VAL 180 H 0.01 0.21 0.24 -0.55 8.24 8.15 3m85H1 VAL 180 HA -0.00 0.24 1.07 -0.75 4.13 4.68 3m85H1 VAL 180 HB 0.01 0.00 0.21 -0.04 2.12 2.29 3m85H1 VAL 180 HG13 -0.01 -0.02 -0.03 -0.04 0.97 0.88 3m85H1 VAL 180 HG23 0.00 0.02 -0.28 -0.04 0.95 0.65 3m85H1 ARG 181 H -0.01 0.48 0.18 -0.55 8.46 8.57 3m85H1 ARG 181 HA -0.01 0.19 0.83 -0.75 4.34 4.60 3m85H1 ARG 181 HB2 -0.01 -0.04 0.11 -0.04 1.90 1.92 3m85H1 ARG 181 HB3 -0.01 -0.06 -0.02 -0.04 1.80 1.68 3m85H1 ARG 181 HG2 -0.01 -0.03 -0.14 -0.04 1.67 1.45 3m85H1 ARG 181 HG3 -0.01 0.15 -0.06 -0.04 1.67 1.72 3m85H1 ARG 181 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 3m85H1 ARG 181 HD3 -0.00 -0.08 -0.05 -0.04 3.22 3.05 3m85H1 ASP 182 H -0.03 0.26 0.07 -0.55 8.40 8.16 3m85H1 ASP 182 HA -0.04 0.14 0.83 -0.75 4.63 4.81 3m85H1 ASP 182 HB2 -0.02 0.08 -0.26 -0.04 2.71 2.47 3m85H1 ASP 182 HB3 -0.04 -0.01 -0.03 -0.04 2.70 2.58 3m85H1 LEU 183 H -0.07 -0.05 0.06 -0.55 8.37 7.76 3m85H1 LEU 183 HA -0.14 0.24 0.79 -0.75 4.35 4.49 3m85H1 LEU 183 HB2 -0.15 -0.07 -0.23 -0.04 1.64 1.15 3m85H1 LEU 183 HB3 -0.24 -0.02 0.13 -0.04 1.64 1.47 3m85H1 LEU 183 HG -0.22 0.16 0.06 -0.04 1.64 1.60 3m85H1 LEU 183 HD13 -0.31 -0.01 -0.03 -0.04 0.93 0.55 3m85H1 LEU 183 HD23 -0.79 0.01 -0.09 -0.04 0.89 -0.02 3m85H1 PRO 184 HA -0.05 0.17 0.36 -0.51 4.44 4.41 3m85H1 PRO 184 HB2 -0.02 -0.03 -0.22 -0.04 2.28 1.97 3m85H1 PRO 184 HB3 -0.02 0.03 -0.15 -0.04 2.02 1.84 3m85H1 PRO 184 HG2 -0.02 -0.02 -0.17 -0.04 2.03 1.78 3m85H1 PRO 184 HG3 -0.03 0.08 -0.01 -0.04 2.03 2.03 3m85H1 PRO 184 HD2 -0.06 0.15 -0.01 -0.04 3.68 3.72 3m85H1 PRO 184 HD3 -0.06 0.02 -0.27 -0.04 3.65 3.31 3m85H1 VAL 185 H -0.04 0.44 0.37 -0.55 8.24 8.45 3m85H1 VAL 185 HA -0.02 0.11 0.61 -0.75 4.13 4.07 3m85H1 VAL 185 HB -0.07 0.01 0.07 -0.04 2.12 2.09 3m85H1 VAL 185 HG13 -0.05 -0.02 -0.04 -0.04 0.97 0.81 3m85H1 VAL 185 HG23 -0.17 0.09 -0.19 -0.04 0.95 0.64 3m85H1 SER 186 H 0.03 0.26 0.13 -0.55 8.46 8.34 3m85H1 SER 186 HA 0.03 0.31 1.00 -0.75 4.49 5.08 3m85H1 SER 186 HB2 0.05 -0.01 -0.23 -0.04 3.95 3.72 3m85H1 SER 186 HB3 0.04 0.04 -0.35 -0.04 3.93 3.61 3m85H1 VAL 187 H 0.07 0.82 0.32 -0.55 8.24 8.90 3m85H1 VAL 187 HA 0.31 0.12 0.95 -0.75 4.13 4.75 3m85H1 VAL 187 HB 0.08 0.01 0.15 -0.04 2.12 2.32 3m85H1 VAL 187 HG13 0.20 -0.01 -0.15 -0.04 0.97 0.97 3m85H1 VAL 187 HG23 0.12 0.01 -0.24 -0.04 0.95 0.80 3m85H1 THR 188 H 0.10 0.17 0.18 -0.55 8.28 8.19 3m85H1 THR 188 HA 0.05 0.34 1.12 -0.75 4.39 5.14 3m85H1 THR 188 HB 0.02 -0.10 0.14 -0.04 4.32 4.35 3m85H1 THR 188 HG23 0.01 0.00 -0.19 -0.04 1.22 1.00 3m85H1 SER 189 H 0.03 0.74 0.40 -0.55 8.46 9.07 3m85H1 SER 189 HA -0.01 0.21 1.06 -0.75 4.49 5.00 3m85H1 SER 189 HB2 0.04 -0.06 -0.06 -0.04 3.95 3.83 3m85H1 SER 189 HB3 0.07 -0.00 -0.28 -0.04 3.93 3.68 3m85H1 LEU 190 H 0.03 0.77 0.27 -0.55 8.37 8.89 3m85H1 LEU 190 HA -0.04 0.16 0.82 -0.75 4.35 4.54 3m85H1 LEU 190 HB2 -0.01 -0.07 0.04 -0.04 1.64 1.57 3m85H1 LEU 190 HB3 0.02 -0.04 0.18 -0.04 1.64 1.76 3m85H1 LEU 190 HG -0.02 -0.05 -0.10 -0.04 1.64 1.43 3m85H1 LEU 190 HD13 0.00 -0.02 -0.17 -0.04 0.93 0.69 3m85H1 LEU 190 HD23 -0.08 0.03 -0.13 -0.04 0.89 0.68 3m85H1 ILE 191 H -0.10 0.31 0.26 -0.55 8.25 8.17 3m85H1 ILE 191 HA 0.05 0.16 0.87 -0.75 4.18 4.51 3m85H1 ILE 191 HB -0.20 0.02 -0.03 -0.04 1.89 1.64 3m85H1 ILE 191 HG12 0.20 -0.01 -0.17 -0.04 1.49 1.48 3m85H1 ILE 191 HG13 0.12 -0.09 -0.23 -0.04 1.21 0.97 3m85H1 ILE 191 HG23 0.19 -0.02 -0.26 -0.04 0.93 0.79 3m85H1 ILE 191 HD13 0.27 -0.02 -0.18 -0.04 0.88 0.91 3m85H1 VAL 192 H -0.00 0.67 0.14 -0.55 8.24 8.51 3m85H1 VAL 192 HA -0.03 0.15 0.83 -0.75 4.13 4.32 3m85H1 VAL 192 HB -0.02 -0.02 0.09 -0.04 2.12 2.13 3m85H1 VAL 192 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 3m85H1 VAL 192 HG23 -0.01 0.02 -0.27 -0.04 0.95 0.65 3m85H1 GLY 193 H 0.03 0.17 0.04 -0.55 8.43 8.12 3m85H1 GLY 193 HA2 0.03 0.04 0.35 -0.51 4.01 3.92 3m85H1 GLY 193 HA3 -0.00 0.05 0.52 -0.51 4.01 4.06 3m85H1 ASN 194 H -0.02 0.19 0.21 -0.55 8.53 8.36 3m85H1 ASN 194 HA 0.03 0.08 0.72 -0.75 4.76 4.84 3m85H1 ASN 194 HB2 -0.02 -0.03 0.20 -0.04 2.88 2.99 3m85H1 ASN 194 HB3 0.00 -0.03 0.05 -0.04 2.79 2.77 3m85H1 ASN 194 HD21 -0.04 0.05 0.01 -0.04 7.03 7.01 3m85H1 ASN 194 HD22 -0.03 -0.04 0.04 -0.04 7.74 7.67 3m85H1 LYS 195 H -0.05 0.49 -0.20 -0.55 8.42 8.11 3m85H1 LYS 195 HA -0.29 0.14 0.91 -0.75 4.32 4.33 3m85H1 LYS 195 HB2 -0.17 0.08 0.07 -0.04 1.87 1.81 3m85H1 LYS 195 HB3 -0.43 0.05 0.07 -0.04 1.79 1.45 3m85H1 LYS 195 HG2 -0.25 0.06 -0.09 -0.04 1.46 1.14 3m85H1 LYS 195 HG3 -0.14 -0.15 -0.16 -0.04 1.46 0.97 3m85H1 LYS 195 HD2 -0.17 -0.00 -0.02 -0.04 1.69 1.45 3m85H1 LYS 195 HD3 -0.42 0.02 0.02 -0.04 1.68 1.26 3m85H1 LYS 195 HE2 -0.18 -0.03 -0.00 -0.04 2.99 2.73 3m85H1 LYS 195 HE3 -0.12 -0.06 -0.01 -0.04 2.99 2.76 3m85H1 TYR 196 H -0.79 0.18 0.16 -0.55 8.29 7.29 3m85H1 TYR 196 HA 0.00 0.26 0.96 -0.75 4.56 5.03 3m85H1 TYR 196 HB2 0.03 -0.03 -0.13 -0.04 3.06 2.90 3m85H1 TYR 196 HB3 0.02 -0.02 -0.16 -0.04 2.98 2.78 3m85H1 TYR 196 HD2 0.04 0.04 -0.28 -0.04 7.15 6.91 3m85H1 TYR 196 HE2 0.04 -0.00 -0.12 -0.04 6.85 6.73 3m85H1 LEU 197 H 0.18 0.48 0.12 -0.55 8.37 8.60 3m85H1 LEU 197 HA 0.36 0.19 0.74 -0.75 4.35 4.88 3m85H1 LEU 197 HB2 0.09 0.00 0.15 -0.04 1.64 1.84 3m85H1 LEU 197 HB3 0.09 0.02 -0.08 -0.04 1.64 1.62 3m85H1 LEU 197 HG 0.43 0.08 -0.01 -0.04 1.64 2.09 3m85H1 LEU 197 HD13 0.10 -0.01 -0.25 -0.04 0.93 0.73 3m85H1 LEU 197 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.88 3m85H1 VAL 198 H 0.19 0.48 -0.00 -0.55 8.24 8.35 3m85H1 VAL 198 HA -0.03 0.02 0.66 -0.75 4.13 4.02 3m85H1 VAL 198 HB 0.02 -0.06 -0.23 -0.04 2.12 1.80 3m85H1 VAL 198 HG13 -0.08 0.01 -0.16 -0.04 0.97 0.70 3m85H1 VAL 198 HG23 0.04 0.08 0.02 -0.04 0.95 1.04 3m85H1 ASP 199 H -0.21 0.58 0.34 -0.55 8.40 8.56 3m85H1 ASP 199 HA -0.30 -0.02 0.38 -0.75 4.63 3.93 3m85H1 ASP 199 HB2 -1.74 -0.02 -0.08 -0.04 2.71 0.83 3m85H1 ASP 199 HB3 -0.56 0.20 -0.29 -0.04 2.70 2.00 3m85H1 PRO 200 HA -0.04 0.03 0.30 -0.51 4.44 4.22 3m85H1 PRO 200 HB2 -0.02 0.03 -0.09 -0.04 2.28 2.16 3m85H1 PRO 200 HB3 -0.01 0.03 -0.04 -0.04 2.02 1.96 3m85H1 PRO 200 HG2 -0.02 -0.01 -0.09 -0.04 2.03 1.86 3m85H1 PRO 200 HG3 -0.02 0.04 -0.02 -0.04 2.03 1.99 3m85H1 PRO 200 HD2 -0.06 -0.04 0.05 -0.04 3.68 3.59 3m85H1 PRO 200 HD3 -0.09 0.19 0.13 -0.04 3.65 3.83 3m85H1 SER 201 H -0.03 0.09 0.19 -0.55 8.46 8.16 3m85H1 SER 201 HA -0.02 0.31 0.73 -0.75 4.49 4.76 3m85H1 SER 201 HB2 -0.00 -0.22 0.18 -0.04 3.95 3.86 3m85H1 SER 201 HB3 -0.00 -0.25 0.14 -0.04 3.93 3.77 3m85H1 ARG 202 H -0.01 0.51 0.02 -0.55 8.46 8.43 3m85H1 ARG 202 HA -0.00 0.08 0.44 -0.75 4.34 4.10 3m85H1 ARG 202 HB2 -0.02 -0.16 -0.19 -0.04 1.90 1.50 3m85H1 ARG 202 HB3 -0.02 0.02 0.01 -0.04 1.80 1.77 3m85H1 ARG 202 HG2 -0.01 0.01 -0.11 -0.04 1.67 1.52 3m85H1 ARG 202 HG3 -0.02 -0.04 -0.07 -0.04 1.67 1.50 3m85H1 ARG 202 HD2 -0.03 -0.01 -0.04 -0.04 3.22 3.09 3m85H1 ARG 202 HD3 -0.03 0.00 -0.06 -0.04 3.22 3.09 3m85H1 GLU 203 H -0.00 0.09 -0.11 -0.55 8.60 8.03 3m85H1 GLU 203 HA 0.00 0.15 0.36 -0.75 4.29 4.05 3m85H1 GLU 203 HB2 0.02 -0.03 0.02 -0.04 2.09 2.07 3m85H1 GLU 203 HB3 0.02 0.08 0.04 -0.04 1.99 2.09 3m85H1 GLU 203 HG2 -0.01 0.06 0.04 -0.04 2.34 2.38 3m85H1 GLU 203 HG3 -0.00 -0.12 0.13 -0.04 2.34 2.31 3m85H1 GLU 204 H 0.01 -0.01 -0.19 -0.55 8.60 7.86 3m85H1 GLU 204 HA 0.02 0.09 0.37 -0.75 4.29 4.02 3m85H1 GLU 204 HB2 -0.00 -0.05 0.12 -0.04 2.09 2.13 3m85H1 GLU 204 HB3 0.01 0.09 -0.03 -0.04 1.99 2.02 3m85H1 GLU 204 HG2 0.02 0.09 0.09 -0.04 2.34 2.50 3m85H1 GLU 204 HG3 0.01 -0.07 0.10 -0.04 2.34 2.34 3m85H1 MET 205 H 0.00 0.31 -0.71 -0.55 8.47 7.52 3m85H1 MET 205 HA -0.01 0.04 0.31 -0.75 4.52 4.11 3m85H1 MET 205 HB2 -0.00 0.19 0.16 -0.04 2.15 2.46 3m85H1 MET 205 HB3 0.00 0.09 -0.04 -0.04 2.03 2.05 3m85H1 MET 205 HG2 0.01 -0.14 -0.03 -0.04 2.63 2.43 3m85H1 MET 205 HG3 0.00 0.00 -0.00 -0.04 2.56 2.52 3m85H1 MET 205 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.03 3m85H1 SER 206 H 0.01 0.57 -0.77 -0.55 8.46 7.73 3m85H1 SER 206 HA 0.01 -0.02 0.32 -0.75 4.49 4.04 3m85H1 SER 206 HB2 0.01 -0.07 0.01 -0.04 3.95 3.86 3m85H1 SER 206 HB3 0.01 -0.02 0.09 -0.04 3.93 3.98 3m85H1 VAL 207 H 0.01 0.50 -0.31 -0.55 8.24 7.89 3m85H1 VAL 207 HA 0.01 0.00 0.35 -0.75 4.13 3.74 3m85H1 VAL 207 HB -0.00 0.14 0.12 -0.04 2.12 2.34 3m85H1 VAL 207 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 3m85H1 VAL 207 HG23 0.01 -0.02 0.04 -0.04 0.95 0.94 3m85H1 GLY 208 H -0.01 0.36 -0.27 -0.55 8.43 7.97 3m85H1 GLY 208 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 3m85H1 GLY 208 HA3 -0.02 0.09 0.45 -0.51 4.01 4.01 3m85H1 ASP 209 H -0.01 0.15 0.06 -0.55 8.40 8.06 3m85H1 ASP 209 HA -0.02 0.19 0.75 -0.75 4.63 4.80 3m85H1 ASP 209 HB2 0.01 0.04 0.07 -0.04 2.71 2.79 3m85H1 ASP 209 HB3 0.01 -0.03 0.21 -0.04 2.70 2.85 3m85H1 THR 210 H -0.11 0.44 -0.39 -0.55 8.28 7.67 3m85H1 THR 210 HA -0.19 0.27 1.16 -0.75 4.39 4.88 3m85H1 THR 210 HB -1.04 0.03 -0.03 -0.04 4.32 3.23 3m85H1 THR 210 HG23 -0.06 -0.05 -0.32 -0.04 1.22 0.75 3m85H1 THR 211 H -0.06 0.61 0.28 -0.55 8.28 8.55 3m85H1 THR 211 HA -0.10 0.10 1.35 -0.75 4.39 4.99 3m85H1 THR 211 HB 0.01 0.11 0.05 -0.04 4.32 4.45 3m85H1 THR 211 HG23 -0.03 -0.04 -0.30 -0.04 1.22 0.80 3m85H1 LEU 212 H 0.06 0.62 0.42 -0.55 8.37 8.92 3m85H1 LEU 212 HA 0.14 0.25 1.00 -0.75 4.35 4.99 3m85H1 LEU 212 HB2 0.21 -0.03 -0.04 -0.04 1.64 1.75 3m85H1 LEU 212 HB3 0.12 -0.04 0.05 -0.04 1.64 1.72 3m85H1 LEU 212 HG 0.26 -0.03 -0.06 -0.04 1.64 1.77 3m85H1 LEU 212 HD13 0.22 -0.00 -0.20 -0.04 0.93 0.92 3m85H1 LEU 212 HD23 0.14 -0.01 -0.02 -0.04 0.89 0.96 3m85H1 THR 213 H 0.09 0.55 0.28 -0.55 8.28 8.65 3m85H1 THR 213 HA 0.06 0.27 1.12 -0.75 4.39 5.09 3m85H1 THR 213 HB 0.05 -0.03 0.05 -0.04 4.32 4.35 3m85H1 THR 213 HG23 0.05 -0.01 -0.30 -0.04 1.22 0.92 3m85H1 ILE 214 H 0.06 0.69 0.32 -0.55 8.25 8.76 3m85H1 ILE 214 HA 0.06 0.21 1.11 -0.75 4.18 4.80 3m85H1 ILE 214 HB 0.02 0.00 0.10 -0.04 1.89 1.97 3m85H1 ILE 214 HG12 0.12 0.02 -0.12 -0.04 1.49 1.47 3m85H1 ILE 214 HG13 0.08 -0.10 -0.34 -0.04 1.21 0.80 3m85H1 ILE 214 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 3m85H1 ILE 214 HD13 -0.04 0.02 -0.14 -0.04 0.88 0.68 3m85H1 THR 215 H 0.03 0.40 0.33 -0.55 8.28 8.50 3m85H1 THR 215 HA 0.02 0.28 1.24 -0.75 4.39 5.18 3m85H1 THR 215 HB 0.02 -0.07 0.18 -0.04 4.32 4.40 3m85H1 THR 215 HG23 0.01 0.04 -0.23 -0.04 1.22 0.99 3m85H1 THR 216 H -0.01 0.40 0.30 -0.55 8.28 8.42 3m85H1 THR 216 HA -0.01 0.20 1.13 -0.75 4.39 4.96 3m85H1 THR 216 HB -0.02 0.02 -0.16 -0.04 4.32 4.12 3m85H1 THR 216 HG23 -0.01 -0.04 -0.31 -0.04 1.22 0.82 3m85H1 ASP 217 H -0.02 0.44 0.15 -0.55 8.40 8.42 3m85H1 ASP 217 HA -0.04 0.18 0.60 -0.75 4.63 4.61 3m85H1 ASP 217 HB2 -0.03 -0.05 0.19 -0.04 2.71 2.77 3m85H1 ASP 217 HB3 -0.02 0.11 0.07 -0.04 2.70 2.81 3m85H1 LYS 218 H -0.05 0.11 0.13 -0.55 8.42 8.06 3m85H1 LYS 218 HA -0.06 0.16 0.42 -0.75 4.32 4.09 3m85H1 LYS 218 HB2 -0.03 -0.05 0.22 -0.04 1.87 1.96 3m85H1 LYS 218 HB3 -0.03 0.05 -0.04 -0.04 1.79 1.73 3m85H1 LYS 218 HG2 -0.05 0.04 0.04 -0.04 1.46 1.46 3m85H1 LYS 218 HG3 -0.06 -0.07 0.09 -0.04 1.46 1.38 3m85H1 LYS 218 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.60 3m85H1 LYS 218 HD3 -0.03 0.09 0.02 -0.04 1.68 1.71 3m85H1 LYS 218 HE2 -0.03 -0.04 0.20 -0.04 2.99 3.09 3m85H1 LYS 218 HE3 -0.02 -0.12 0.08 -0.04 2.99 2.88 3m85H1 ASP 219 H -0.03 0.06 -0.15 -0.55 8.40 7.73 3m85H1 ASP 219 HA -0.02 0.19 0.44 -0.75 4.63 4.48 3m85H1 ASP 219 HB2 -0.01 -0.06 0.02 -0.04 2.71 2.61 3m85H1 ASP 219 HB3 -0.01 0.04 0.14 -0.04 2.70 2.82 3m85H1 ASP 220 H -0.03 0.50 -0.74 -0.55 8.40 7.58 3m85H1 ASP 220 HA -0.02 0.11 0.19 -0.75 4.63 4.16 3m85H1 ASP 220 HB2 -0.02 0.28 -0.10 -0.04 2.71 2.84 3m85H1 ASP 220 HB3 -0.02 -0.10 0.14 -0.04 2.70 2.68 3m85H1 ASN 221 H -0.02 -0.05 -0.49 -0.55 8.53 7.43 3m85H1 ASN 221 HA -0.01 0.08 0.53 -0.75 4.76 4.62 3m85H1 ASN 221 HB2 -0.01 -0.12 0.00 -0.04 2.88 2.71 3m85H1 ASN 221 HB3 -0.00 0.14 -0.09 -0.04 2.79 2.80 3m85H1 ASN 221 HD21 -0.00 0.00 -0.02 -0.04 7.03 6.96 3m85H1 ASN 221 HD22 -0.00 0.04 -0.02 -0.04 7.74 7.71 3m85H1 VAL 222 H 0.00 0.13 0.15 -0.55 8.24 7.97 3m85H1 VAL 222 HA 0.00 0.09 0.58 -0.75 4.13 4.05 3m85H1 VAL 222 HB 0.02 -0.01 0.11 -0.04 2.12 2.20 3m85H1 VAL 222 HG13 0.04 -0.02 -0.17 -0.04 0.97 0.78 3m85H1 VAL 222 HG23 0.01 0.01 -0.01 -0.04 0.95 0.92 3m85H1 VAL 223 H 0.01 0.76 0.46 -0.55 8.24 8.92 3m85H1 VAL 223 HA 0.01 0.18 0.83 -0.75 4.13 4.40 3m85H1 VAL 223 HB -0.00 -0.04 -0.14 -0.04 2.12 1.89 3m85H1 VAL 223 HG13 -0.00 0.04 -0.25 -0.04 0.97 0.71 3m85H1 VAL 223 HG23 -0.00 -0.02 -0.22 -0.04 0.95 0.67 3m85H1 ALA 224 H 0.02 0.27 0.27 -0.55 8.40 8.41 3m85H1 ALA 224 HA 0.02 0.10 0.53 -0.75 4.34 4.24 3m85H1 ALA 224 HB3 0.02 0.03 -0.10 -0.04 1.41 1.32 3m85H1 MET 225 H 0.03 0.26 0.18 -0.55 8.47 8.40 3m85H1 MET 225 HA 0.05 0.34 0.87 -0.75 4.52 5.03 3m85H1 MET 225 HB2 0.09 -0.04 -0.01 -0.04 2.15 2.14 3m85H1 MET 225 HB3 0.10 0.01 0.21 -0.04 2.03 2.31 3m85H1 MET 225 HG2 0.07 -0.07 -0.39 -0.04 2.63 2.20 3m85H1 MET 225 HG3 0.05 0.02 -0.05 -0.04 2.56 2.55 3m85H1 MET 225 HE3 0.20 -0.01 -0.05 -0.04 2.10 2.20 3m85H1 GLN 226 H 0.07 0.54 0.28 -0.55 8.47 8.81 3m85H1 GLN 226 HA 0.03 0.13 0.80 -0.75 4.36 4.57 3m85H1 GLN 226 HB2 0.03 0.07 -0.25 -0.04 2.15 1.97 3m85H1 GLN 226 HB3 0.05 -0.09 0.00 -0.04 2.02 1.94 3m85H1 GLN 226 HG2 0.04 -0.10 -0.17 -0.04 2.40 2.13 3m85H1 GLN 226 HG3 0.04 0.12 -0.44 -0.04 2.39 2.08 3m85H1 GLN 226 HE21 0.02 -0.04 0.04 -0.04 6.97 6.94 3m85H1 GLN 226 HE22 0.03 0.12 0.03 -0.04 7.69 7.82 3m85H1 LYS 227 H 0.02 0.17 0.17 -0.55 8.42 8.22 3m85H1 LYS 227 HA 0.13 0.21 1.03 -0.75 4.32 4.93 3m85H1 LYS 227 HB2 -0.01 -0.05 0.12 -0.04 1.87 1.89 3m85H1 LYS 227 HB3 -0.02 -0.01 0.14 -0.04 1.79 1.86 3m85H1 LYS 227 HG2 0.07 0.10 -0.12 -0.04 1.46 1.47 3m85H1 LYS 227 HG3 0.05 -0.00 0.04 -0.04 1.46 1.51 3m85H1 LYS 227 HD2 -0.24 -0.08 -0.01 -0.04 1.69 1.33 3m85H1 LYS 227 HD3 -0.15 -0.01 -0.00 -0.04 1.68 1.47 3m85H1 LYS 227 HE2 -1.24 -0.07 -0.15 -0.04 2.99 1.49 3m85H1 LYS 227 HE3 -0.40 -0.07 0.05 -0.04 2.99 2.53 3m85H1 SER 228 H 0.22 0.73 0.34 -0.55 8.46 9.21 3m85H1 SER 228 HA 0.09 0.13 0.66 -0.75 4.49 4.61 3m85H1 SER 228 HB2 0.06 -0.02 -0.35 -0.04 3.95 3.60 3m85H1 SER 228 HB3 0.06 -0.04 -0.10 -0.04 3.93 3.81 3m85H1 GLY 229 H 0.08 0.06 0.15 -0.55 8.43 8.18 3m85H1 GLY 229 HA2 0.07 -0.01 0.44 -0.51 4.01 4.00 3m85H1 GLY 229 HA3 0.10 0.30 0.93 -0.51 4.01 4.83 3m85H1 GLY 230 H 0.10 0.16 0.05 -0.55 8.43 8.19 3m85H1 GLY 230 HA2 0.09 0.19 0.76 -0.51 4.01 4.54 3m85H1 GLY 230 HA3 0.07 -0.00 0.36 -0.51 4.01 3.94 3m85H1 TYR 231 H 0.17 0.44 -0.01 -0.55 8.29 8.35 3m85H1 TYR 231 HA 0.01 0.13 0.56 -0.75 4.56 4.51 3m85H1 TYR 231 HB2 0.01 -0.00 0.05 -0.04 3.06 3.08 3m85H1 TYR 231 HB3 0.01 0.03 -0.21 -0.04 2.98 2.77 3m85H1 TYR 231 HD2 0.02 -0.01 -0.40 -0.04 7.15 6.72 3m85H1 TYR 231 HE2 0.03 0.04 -0.17 -0.04 6.85 6.72 3m85H1 LEU 232 H 0.05 0.17 0.09 -0.55 8.37 8.14 3m85H1 LEU 232 HA -0.22 0.18 0.92 -0.75 4.35 4.48 3m85H1 LEU 232 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.65 3m85H1 LEU 232 HB3 -0.06 0.02 -0.04 -0.04 1.64 1.52 3m85H1 LEU 232 HG -0.04 -0.04 -0.27 -0.04 1.64 1.25 3m85H1 LEU 232 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 3m85H1 LEU 232 HD23 -0.06 0.02 -0.02 -0.04 0.89 0.79 3m85H1 LEU 233 H -0.24 0.19 0.05 -0.55 8.37 7.82 3m85H1 LEU 233 HA 0.01 0.16 0.59 -0.75 4.35 4.35 3m85H1 LEU 233 HB2 -0.32 0.04 0.00 -0.04 1.64 1.31 3m85H1 LEU 233 HB3 -0.11 -0.02 -0.00 -0.04 1.64 1.46 3m85H1 LEU 233 HG 0.11 0.04 -0.13 -0.04 1.64 1.63 3m85H1 LEU 233 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.82 3m85H1 LEU 233 HD23 0.20 0.02 -0.16 -0.04 0.89 0.91 3m85H1 ASP 234 H 0.07 0.25 0.11 -0.55 8.40 8.28 3m85H1 ASP 234 HA 0.02 0.11 0.47 -0.75 4.63 4.48 3m85H1 ASP 234 HB2 0.04 0.16 0.11 -0.04 2.71 2.98 3m85H1 ASP 234 HB3 0.07 -0.09 0.16 -0.04 2.70 2.80 3m85H1 GLU 235 H 0.03 0.22 0.21 -0.55 8.60 8.51 3m85H1 GLU 235 HA 0.12 0.08 0.26 -0.75 4.29 4.00 3m85H1 GLU 235 HB2 0.01 0.07 0.13 -0.04 2.09 2.27 3m85H1 GLU 235 HB3 0.04 -0.01 0.07 -0.04 1.99 2.05 3m85H1 GLU 235 HG2 0.13 -0.02 -0.04 -0.04 2.34 2.37 3m85H1 GLU 235 HG3 0.08 0.02 0.03 -0.04 2.34 2.43 3m85H1 LYS 236 H 0.05 0.06 -0.24 -0.55 8.42 7.75 3m85H1 LYS 236 HA 0.05 0.10 0.42 -0.75 4.32 4.15 3m85H1 LYS 236 HB2 0.03 0.05 0.09 -0.04 1.87 2.00 3m85H1 LYS 236 HB3 0.04 -0.09 0.09 -0.04 1.79 1.79 3m85H1 LYS 236 HG2 0.03 -0.00 -0.13 -0.04 1.46 1.31 3m85H1 LYS 236 HG3 0.02 0.04 -0.00 -0.04 1.46 1.48 3m85H1 LYS 236 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 3m85H1 LYS 236 HD3 0.04 -0.03 -0.13 -0.04 1.68 1.53 3m85H1 LYS 236 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.87 3m85H1 LYS 236 HE3 0.00 0.02 -0.01 -0.04 2.99 2.95 3m85H1 LEU 237 H 0.08 0.07 -0.20 -0.55 8.37 7.78 3m85H1 LEU 237 HA 0.10 0.04 0.24 -0.75 4.35 3.97 3m85H1 LEU 237 HB2 0.08 0.05 0.05 -0.04 1.64 1.77 3m85H1 LEU 237 HB3 0.12 0.04 0.05 -0.04 1.64 1.81 3m85H1 LEU 237 HG 0.25 -0.10 -0.05 -0.04 1.64 1.69 3m85H1 LEU 237 HD13 0.07 -0.03 -0.37 -0.04 0.93 0.56 3m85H1 LEU 237 HD23 0.21 0.01 -0.31 -0.04 0.89 0.75 3m85H1 PHE 238 H 0.23 0.58 -0.21 -0.55 8.34 8.39 3m85H1 PHE 238 HA 0.04 -0.00 0.40 -0.75 4.62 4.31 3m85H1 PHE 238 HB2 0.02 -0.03 -0.06 -0.04 3.15 3.04 3m85H1 PHE 238 HB3 0.02 0.09 0.04 -0.04 3.06 3.16 3m85H1 PHE 238 HD2 0.02 0.02 -0.10 -0.04 7.28 7.17 3m85H1 PHE 238 HE2 0.01 0.00 -0.09 -0.04 7.38 7.26 3m85H1 PHE 238 HZ 0.00 0.02 -0.07 -0.04 7.32 7.23 3m85H1 ASP 239 H 0.08 0.54 -0.33 -0.55 8.40 8.15 3m85H1 ASP 239 HA -0.28 0.00 0.29 -0.75 4.63 3.89 3m85H1 ASP 239 HB2 0.03 0.30 0.25 -0.04 2.71 3.24 3m85H1 ASP 239 HB3 -0.02 -0.05 0.02 -0.04 2.70 2.61 3m85H1 GLU 240 H -0.01 0.29 -0.09 -0.55 8.60 8.24 3m85H1 GLU 240 HA -0.03 0.07 0.51 -0.75 4.29 4.08 3m85H1 GLU 240 HB2 0.14 0.07 0.11 -0.04 2.09 2.36 3m85H1 GLU 240 HB3 0.11 -0.03 -0.04 -0.04 1.99 1.99 3m85H1 GLU 240 HG2 0.04 -0.00 0.03 -0.04 2.34 2.36 3m85H1 GLU 240 HG3 0.07 0.02 0.02 -0.04 2.34 2.41 3m85H1 LEU 241 H -0.09 0.56 -0.15 -0.55 8.37 8.15 3m85H1 LEU 241 HA -0.39 -0.02 0.17 -0.75 4.35 3.35 3m85H1 LEU 241 HB2 -0.06 0.17 0.08 -0.04 1.64 1.78 3m85H1 LEU 241 HB3 -0.14 0.07 -0.02 -0.04 1.64 1.50 3m85H1 LEU 241 HG -0.16 -0.02 -0.10 -0.04 1.64 1.33 3m85H1 LEU 241 HD13 -0.81 -0.02 -0.09 -0.04 0.93 -0.02 3m85H1 LEU 241 HD23 0.07 -0.01 -0.13 -0.04 0.89 0.78 3m85H1 LEU 242 H -0.40 0.56 -0.37 -0.55 8.37 7.61 3m85H1 LEU 242 HA -0.22 -0.03 0.43 -0.75 4.35 3.77 3m85H1 LEU 242 HB2 -0.67 0.17 0.11 -0.04 1.64 1.21 3m85H1 LEU 242 HB3 -0.24 0.06 0.04 -0.04 1.64 1.45 3m85H1 LEU 242 HG -0.42 -0.03 -0.02 -0.04 1.64 1.14 3m85H1 LEU 242 HD13 -0.09 0.00 -0.04 -0.04 0.93 0.76 3m85H1 LEU 242 HD23 -0.08 -0.02 -0.00 -0.04 0.89 0.74 3m85H1 ASP 243 H -0.15 0.41 -0.09 -0.55 8.40 8.03 3m85H1 ASP 243 HA -0.07 0.02 0.35 -0.75 4.63 4.18 3m85H1 ASP 243 HB2 -0.06 0.11 0.24 -0.04 2.71 2.96 3m85H1 ASP 243 HB3 -0.04 -0.05 0.03 -0.04 2.70 2.61 3m85H1 VAL 244 H -0.11 0.68 -0.11 -0.55 8.24 8.15 3m85H1 VAL 244 HA -0.04 0.02 0.32 -0.75 4.13 3.69 3m85H1 VAL 244 HB -0.25 0.05 0.01 -0.04 2.12 1.89 3m85H1 VAL 244 HG13 -0.07 -0.01 -0.09 -0.04 0.97 0.75 3m85H1 VAL 244 HG23 -0.05 0.05 -0.09 -0.04 0.95 0.82 3m85H1 SER 245 H -0.11 0.60 -0.30 -0.55 8.46 8.11 3m85H1 SER 245 HA -0.01 -0.04 0.37 -0.75 4.49 4.05 3m85H1 SER 245 HB2 -0.06 0.08 0.15 -0.04 3.95 4.08 3m85H1 SER 245 HB3 -0.01 -0.08 0.02 -0.04 3.93 3.83 3m85H1 ILE 246 H -0.05 0.65 -0.00 -0.55 8.25 8.30 3m85H1 ILE 246 HA -0.02 -0.01 0.35 -0.75 4.18 3.74 3m85H1 ILE 246 HB -0.03 0.04 0.04 -0.04 1.89 1.90 3m85H1 ILE 246 HG12 -0.03 -0.11 -0.02 -0.04 1.49 1.29 3m85H1 ILE 246 HG13 -0.06 0.49 0.15 -0.04 1.21 1.76 3m85H1 ILE 246 HG23 -0.02 -0.00 0.01 -0.04 0.93 0.88 3m85H1 ILE 246 HD13 -0.04 -0.00 -0.04 -0.04 0.88 0.76 3m85H1 ASN 247 H -0.03 0.37 -0.48 -0.55 8.53 7.85 3m85H1 ASN 247 HA -0.02 0.04 0.53 -0.75 4.76 4.56 3m85H1 ASN 247 HB2 -0.01 0.08 0.12 -0.04 2.88 3.03 3m85H1 ASN 247 HB3 -0.00 0.13 0.21 -0.04 2.79 3.09 3m85H1 ASN 247 HD21 0.01 -0.03 -0.06 -0.04 7.03 6.91 3m85H1 ASN 247 HD22 0.01 0.04 -0.11 -0.04 7.74 7.64 3m85H1 CYS 248 H 0.00 0.73 0.16 -0.55 8.50 8.85 3m85H1 CYS 248 HA 0.00 -0.02 0.37 -0.75 4.58 4.18 3m85H1 CYS 248 HB2 0.06 0.06 0.17 -0.04 2.97 3.22 3m85H1 CYS 248 HB3 0.11 -0.07 -0.05 -0.04 2.97 2.93 3m85H1 ALA 249 H -0.02 0.65 -0.34 -0.55 8.40 8.15 3m85H1 ALA 249 HA -0.09 -0.04 0.37 -0.75 4.34 3.82 3m85H1 ALA 249 HB3 -0.04 0.04 -0.02 -0.04 1.41 1.35 3m85H1 ARG 250 H -0.04 0.56 -0.20 -0.55 8.46 8.23 3m85H1 ARG 250 HA -0.05 0.05 0.46 -0.75 4.34 4.06 3m85H1 ARG 250 HB2 -0.03 0.21 0.27 -0.04 1.90 2.31 3m85H1 ARG 250 HB3 -0.02 -0.05 0.18 -0.04 1.80 1.87 3m85H1 ARG 250 HG2 -0.03 -0.04 0.04 -0.04 1.67 1.61 3m85H1 ARG 250 HG3 -0.03 0.02 0.04 -0.04 1.67 1.67 3m85H1 ARG 250 HD2 -0.01 -0.03 -0.07 -0.04 3.22 3.07 3m85H1 ARG 250 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.12 3m85H1 LYS 251 H -0.03 0.40 -0.02 -0.55 8.42 8.22 3m85H1 LYS 251 HA -0.02 0.01 0.32 -0.75 4.32 3.88 3m85H1 LYS 251 HB2 -0.04 0.08 0.11 -0.04 1.87 1.98 3m85H1 LYS 251 HB3 -0.03 -0.00 -0.06 -0.04 1.79 1.66 3m85H1 LYS 251 HG2 0.00 -0.04 -0.01 -0.04 1.46 1.37 3m85H1 LYS 251 HG3 -0.00 -0.01 0.01 -0.04 1.46 1.42 3m85H1 LYS 251 HD2 -0.02 -0.01 0.05 -0.04 1.69 1.67 3m85H1 LYS 251 HD3 -0.00 -0.04 -0.06 -0.04 1.68 1.54 3m85H1 LYS 251 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 3m85H1 LYS 251 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 3m85H1 LEU 252 H -0.11 0.43 -0.41 -0.55 8.37 7.74 3m85H1 LEU 252 HA -0.09 0.01 0.34 -0.75 4.35 3.86 3m85H1 LEU 252 HB2 -0.20 0.11 0.15 -0.04 1.64 1.66 3m85H1 LEU 252 HB3 -0.10 -0.03 -0.05 -0.04 1.64 1.41 3m85H1 LEU 252 HG -0.57 0.01 -0.00 -0.04 1.64 1.03 3m85H1 LEU 252 HD13 -0.98 -0.04 -0.06 -0.04 0.93 -0.19 3m85H1 LEU 252 HD23 -0.21 -0.01 -0.01 -0.04 0.89 0.63 3m85H1 ARG 253 H -0.05 0.47 -0.28 -0.55 8.46 8.04 3m85H1 ARG 253 HA -0.10 -0.02 0.37 -0.75 4.34 3.84 3m85H1 ARG 253 HB2 -0.10 0.19 0.19 -0.04 1.90 2.14 3m85H1 ARG 253 HB3 -0.06 0.05 0.14 -0.04 1.80 1.89 3m85H1 ARG 253 HG2 -0.13 -0.07 -0.01 -0.04 1.67 1.42 3m85H1 ARG 253 HG3 -0.30 0.00 0.07 -0.04 1.67 1.40 3m85H1 ARG 253 HD2 -0.08 0.01 0.01 -0.04 3.22 3.12 3m85H1 ARG 253 HD3 -0.12 -0.12 -0.01 -0.04 3.22 2.93 3m85H1 GLU 254 H 0.00 0.44 -0.27 -0.55 8.60 8.23 3m85H1 GLU 254 HA 0.04 0.05 0.57 -0.75 4.29 4.20 3m85H1 GLU 254 HB2 0.01 -0.05 0.17 -0.04 2.09 2.18 3m85H1 GLU 254 HB3 0.00 -0.03 0.07 -0.04 1.99 1.99 3m85H1 GLU 254 HG2 -0.00 0.19 0.11 -0.04 2.34 2.60 3m85H1 GLU 254 HG3 0.01 0.01 -0.03 -0.04 2.34 2.29 3m85H1 LYS 255 H 0.18 0.33 -0.79 -0.55 8.42 7.59 3m85H1 LYS 255 HA 0.02 0.14 0.79 -0.75 4.32 4.51 3m85H1 LYS 255 HB2 0.14 0.22 0.15 -0.04 1.87 2.34 3m85H1 LYS 255 HB3 -0.06 -0.10 -0.01 -0.04 1.79 1.58 3m85H1 LYS 255 HG2 0.01 0.08 -0.08 -0.04 1.46 1.43 3m85H1 LYS 255 HG3 -0.01 -0.07 0.04 -0.04 1.46 1.38 3m85H1 LYS 255 HD2 -0.03 -0.05 0.00 -0.04 1.69 1.57 3m85H1 LYS 255 HD3 -0.02 0.03 0.07 -0.04 1.68 1.72 3m85H1 LYS 255 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 3m85H1 LYS 255 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.88 3m85H1 PHE 256 H 0.49 0.36 0.10 -0.55 8.34 8.74 3m85H1 PHE 256 HA -0.01 0.04 0.41 -0.75 4.62 4.31 3m85H1 PHE 256 HB2 -0.02 0.20 0.16 -0.04 3.15 3.45 3m85H1 PHE 256 HB3 -0.01 -0.02 0.18 -0.04 3.06 3.17 3m85H1 PHE 256 HD2 -0.02 0.02 0.09 -0.04 7.28 7.32 3m85H1 PHE 256 HE2 -0.02 -0.04 -0.06 -0.04 7.38 7.21 3m85H1 PHE 256 HZ -0.01 0.00 0.05 -0.04 7.32 7.32 3m85H1 LYS 257 H 0.08 0.12 -0.98 -0.55 8.42 7.09 3m85H1 LYS 257 HA 0.05 0.09 0.65 -0.75 4.32 4.36 3m85H1 LYS 257 HB2 0.03 0.12 -0.06 -0.04 1.87 1.92 3m85H1 LYS 257 HB3 0.02 -0.05 0.15 -0.04 1.79 1.88 3m85H1 LYS 257 HG2 0.02 -0.02 -0.00 -0.04 1.46 1.43 3m85H1 LYS 257 HG3 0.03 -0.02 0.01 -0.04 1.46 1.43 3m85H1 LYS 257 HD2 0.09 -0.18 -0.26 -0.04 1.69 1.29 3m85H1 LYS 257 HD3 0.04 -0.01 -0.05 -0.04 1.68 1.61 3m85H1 LYS 257 HE2 0.03 -0.04 -0.08 -0.04 2.99 2.85 3m85H1 LYS 257 HE3 0.06 0.11 -0.29 -0.04 2.99 2.83 3m85H1 GLU 258 H 0.01 0.04 -1.17 -0.55 8.60 6.94 3m85H1 GLU 258 HA -0.05 0.07 0.13 -0.75 4.29 3.69 3m85H1 GLU 258 HB2 -0.00 0.05 -0.13 -0.04 2.09 1.97 3m85H1 GLU 258 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 3m85H1 GLU 258 HG2 -0.03 -0.01 0.03 -0.04 2.34 2.29 3m85H1 GLU 258 HG3 -0.05 -0.02 0.07 -0.04 2.34 2.30