============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 2 0.900 53.040 12.773 40.818 -99.200 -91.000 PHE 13 1.000 59.873 4.820 29.353 -99.200 -91.000 TYR 15 0.840 59.675 5.648 22.422 -99.200 -91.000 PHE 33 1.000 61.303 10.235 28.308 -99.200 -91.000 PHE 70 1.000 75.658 -2.129 24.958 -99.200 -91.000 HIS 72 0.900 73.732 -13.505 21.157 -99.200 -91.000 TRP 75 1.040 71.095 -7.647 24.218 -99.200 -91.000 TRP6 75 1.020 70.694 -5.326 24.301 -99.200 -91.000 TRP 80 1.040 71.831 -13.181 34.845 -99.200 -91.000 TRP6 80 1.020 73.719 -12.641 36.150 -99.200 -91.000 TYR 84 0.840 70.933 -13.187 40.534 -99.200 -91.000 TYR 85 0.840 73.590 -9.242 40.803 -99.200 -91.000 HIS 86 0.900 65.264 -8.016 41.682 -99.200 -91.000 HIS 87 0.900 71.326 -3.069 40.051 -99.200 -91.000 PHE 94 1.000 71.084 4.486 26.922 -99.200 -91.000 HIS 95 0.900 74.725 4.407 34.995 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d7hA1 ALA 4 HA -0.16 -0.10 0.21 -0.75 4.34 3.54 2d7hA1 ALA 4 HB3 -0.05 -0.01 -0.00 -0.04 1.41 1.31 2d7hA1 HIS 5 H -0.17 0.07 0.08 -0.55 8.41 7.84 2d7hA1 HIS 5 HA -0.00 0.06 0.56 -0.75 4.63 4.49 2d7hA1 HIS 5 HB2 0.00 -0.03 0.15 -0.04 3.26 3.34 2d7hA1 HIS 5 HB3 0.00 0.02 0.00 -0.04 3.20 3.19 2d7hA1 HIS 5 HD2 0.00 -0.01 0.04 -0.04 6.97 6.96 2d7hA1 HIS 5 HE1 -0.00 -0.01 -0.02 -0.04 7.75 7.68 2d7hA1 VAL 6 H 0.07 0.17 0.23 -0.55 8.24 8.16 2d7hA1 VAL 6 HA 0.04 0.18 1.02 -0.75 4.13 4.61 2d7hA1 VAL 6 HB 0.02 -0.03 0.03 -0.04 2.12 2.10 2d7hA1 VAL 6 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 2d7hA1 VAL 6 HG23 0.00 0.07 -0.15 -0.04 0.95 0.83 2d7hA1 ALA 7 H 0.02 0.16 0.16 -0.55 8.40 8.20 2d7hA1 ALA 7 HA 0.02 0.12 0.76 -0.75 4.34 4.48 2d7hA1 ALA 7 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2d7hA1 LEU 8 H 0.00 0.19 0.18 -0.55 8.37 8.20 2d7hA1 LEU 8 HA -0.00 0.26 0.99 -0.75 4.35 4.84 2d7hA1 LEU 8 HB2 -0.01 -0.03 -0.01 -0.04 1.64 1.55 2d7hA1 LEU 8 HB3 -0.01 0.06 -0.10 -0.04 1.64 1.56 2d7hA1 LEU 8 HG 0.00 -0.03 -0.52 -0.04 1.64 1.04 2d7hA1 LEU 8 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.80 2d7hA1 LEU 8 HD23 -0.00 0.04 0.04 -0.04 0.89 0.92 2d7hA1 PRO 9 HA -0.01 0.06 0.47 -0.51 4.44 4.45 2d7hA1 PRO 9 HB2 -0.01 0.04 0.12 -0.04 2.28 2.39 2d7hA1 PRO 9 HB3 -0.01 0.01 0.11 -0.04 2.02 2.10 2d7hA1 PRO 9 HG2 -0.01 0.02 0.14 -0.04 2.03 2.14 2d7hA1 PRO 9 HG3 -0.01 0.02 0.10 -0.04 2.03 2.11 2d7hA1 PRO 9 HD2 -0.01 0.08 0.18 -0.04 3.68 3.90 2d7hA1 PRO 9 HD3 -0.00 0.15 0.17 -0.04 3.65 3.93 2d7hA1 VAL 10 H -0.02 0.21 0.34 -0.55 8.24 8.22 2d7hA1 VAL 10 HA -0.03 0.12 0.61 -0.75 4.13 4.07 2d7hA1 VAL 10 HB -0.05 0.01 0.12 -0.04 2.12 2.17 2d7hA1 VAL 10 HG13 -0.03 0.10 0.03 -0.04 0.97 1.02 2d7hA1 VAL 10 HG23 -0.03 0.01 -0.04 -0.04 0.95 0.85 2d7hA1 PRO 11 HA -0.03 0.06 0.53 -0.51 4.44 4.48 2d7hA1 PRO 11 HB2 -0.02 0.01 -0.06 -0.04 2.28 2.16 2d7hA1 PRO 11 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 2d7hA1 PRO 11 HG2 -0.04 0.05 -0.01 -0.04 2.03 1.99 2d7hA1 PRO 11 HG3 -0.03 0.00 0.05 -0.04 2.03 2.01 2d7hA1 PRO 11 HD2 -0.04 0.06 0.20 -0.04 3.68 3.85 2d7hA1 PRO 11 HD3 -0.03 0.14 0.15 -0.04 3.65 3.88 2d7hA1 LEU 12 H -0.05 0.07 0.09 -0.55 8.37 7.93 2d7hA1 LEU 12 HA -0.10 0.06 0.27 -0.75 4.35 3.82 2d7hA1 LEU 12 HB2 -0.07 -0.01 0.14 -0.04 1.64 1.65 2d7hA1 LEU 12 HB3 -0.04 -0.03 0.13 -0.04 1.64 1.67 2d7hA1 LEU 12 HG -0.07 0.03 -0.09 -0.04 1.64 1.46 2d7hA1 LEU 12 HD13 -0.17 -0.01 -0.00 -0.04 0.93 0.70 2d7hA1 LEU 12 HD23 -0.05 -0.01 0.03 -0.04 0.89 0.81 2d7hA1 PRO 13 HA -0.02 0.04 0.69 -0.51 4.44 4.64 2d7hA1 PRO 13 HB2 0.02 -0.03 0.01 -0.04 2.28 2.23 2d7hA1 PRO 13 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 2d7hA1 PRO 13 HG2 0.01 -0.00 0.12 -0.04 2.03 2.12 2d7hA1 PRO 13 HG3 0.01 0.02 0.06 -0.04 2.03 2.07 2d7hA1 PRO 13 HD2 -0.02 0.06 -0.03 -0.04 3.68 3.65 2d7hA1 PRO 13 HD3 -0.03 0.08 0.13 -0.04 3.65 3.79 2d7hA1 ARG 14 H -0.01 0.15 0.22 -0.55 8.46 8.27 2d7hA1 ARG 14 HA -0.07 0.10 0.59 -0.75 4.34 4.21 2d7hA1 ARG 14 HB2 -0.11 -0.01 0.08 -0.04 1.90 1.81 2d7hA1 ARG 14 HB3 -0.05 0.12 0.11 -0.04 1.80 1.94 2d7hA1 ARG 14 HG2 0.01 -0.05 0.22 -0.04 1.67 1.81 2d7hA1 ARG 14 HG3 0.02 -0.08 0.18 -0.04 1.67 1.75 2d7hA1 ARG 14 HD2 -0.01 0.00 0.05 -0.04 3.22 3.22 2d7hA1 ARG 14 HD3 -0.00 0.07 0.06 -0.04 3.22 3.31 2d7hA1 THR 15 H -0.07 0.25 0.22 -0.55 8.28 8.13 2d7hA1 THR 15 HA 0.13 0.13 0.88 -0.75 4.39 4.77 2d7hA1 THR 15 HB 0.10 -0.03 -0.07 -0.04 4.32 4.28 2d7hA1 THR 15 HG23 0.03 0.04 -0.03 -0.04 1.22 1.22 2d7hA1 PHE 16 H 0.47 0.16 0.14 -0.55 8.34 8.56 2d7hA1 PHE 16 HA 0.03 0.14 0.84 -0.75 4.62 4.87 2d7hA1 PHE 16 HB2 0.35 -0.02 0.06 -0.04 3.15 3.50 2d7hA1 PHE 16 HB3 -0.00 0.07 -0.05 -0.04 3.06 3.04 2d7hA1 PHE 16 HD2 0.11 -0.03 -0.01 -0.04 7.28 7.31 2d7hA1 PHE 16 HE2 0.11 0.01 -0.04 -0.04 7.38 7.41 2d7hA1 PHE 16 HZ 0.16 0.00 -0.05 -0.04 7.32 7.39 2d7hA1 ASP 17 H -0.01 0.15 0.13 -0.55 8.40 8.13 2d7hA1 ASP 17 HA 0.15 0.13 0.76 -0.75 4.63 4.91 2d7hA1 ASP 17 HB2 -0.02 -0.03 0.07 -0.04 2.71 2.70 2d7hA1 ASP 17 HB3 0.04 0.06 -0.03 -0.04 2.70 2.72 2d7hA1 TYR 18 H 0.26 0.23 0.18 -0.55 8.29 8.40 2d7hA1 TYR 18 HA 0.07 0.18 0.84 -0.75 4.56 4.89 2d7hA1 TYR 18 HB2 0.07 -0.10 -0.04 -0.04 3.06 2.95 2d7hA1 TYR 18 HB3 0.06 0.15 -0.10 -0.04 2.98 3.05 2d7hA1 TYR 18 HD2 0.10 0.09 -0.25 -0.04 7.15 7.05 2d7hA1 TYR 18 HE2 0.13 0.04 -0.11 -0.04 6.85 6.87 2d7hA1 LEU 19 H 0.13 0.69 -0.16 -0.55 8.37 8.48 2d7hA1 LEU 19 HA 0.07 0.02 0.52 -0.75 4.35 4.21 2d7hA1 LEU 19 HB2 0.05 0.02 -0.03 -0.04 1.64 1.64 2d7hA1 LEU 19 HB3 0.07 0.09 -0.28 -0.04 1.64 1.48 2d7hA1 LEU 19 HG 0.04 -0.05 -0.42 -0.04 1.64 1.17 2d7hA1 LEU 19 HD13 0.04 -0.08 0.00 -0.04 0.93 0.85 2d7hA1 LEU 19 HD23 0.03 0.04 -0.12 -0.04 0.89 0.80 2d7hA1 LEU 20 H 0.05 0.16 0.10 -0.55 8.37 8.13 2d7hA1 LEU 20 HA 0.05 0.11 0.89 -0.75 4.35 4.65 2d7hA1 LEU 20 HB2 0.04 -0.05 0.18 -0.04 1.64 1.77 2d7hA1 LEU 20 HB3 0.03 0.15 0.01 -0.04 1.64 1.79 2d7hA1 LEU 20 HG 0.04 -0.01 -0.11 -0.04 1.64 1.51 2d7hA1 LEU 20 HD13 0.08 -0.04 -0.30 -0.04 0.93 0.63 2d7hA1 LEU 20 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.86 2d7hA1 PRO 21 HA 0.02 -0.01 0.34 -0.51 4.44 4.28 2d7hA1 PRO 21 HB2 0.02 0.03 -0.09 -0.04 2.28 2.20 2d7hA1 PRO 21 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 2d7hA1 PRO 21 HG2 0.02 0.18 0.04 -0.04 2.03 2.23 2d7hA1 PRO 21 HG3 0.03 -0.01 0.04 -0.04 2.03 2.05 2d7hA1 PRO 21 HD2 0.02 0.08 0.14 -0.04 3.68 3.89 2d7hA1 PRO 21 HD3 0.05 0.13 0.25 -0.04 3.65 4.03 2d7hA1 GLU 22 H 0.02 0.07 0.15 -0.55 8.60 8.30 2d7hA1 GLU 22 HA 0.01 0.07 0.52 -0.75 4.29 4.14 2d7hA1 GLU 22 HB2 0.01 0.00 0.15 -0.04 2.09 2.21 2d7hA1 GLU 22 HB3 0.01 -0.01 0.16 -0.04 1.99 2.12 2d7hA1 GLU 22 HG2 0.01 0.05 -0.16 -0.04 2.34 2.19 2d7hA1 GLU 22 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 2d7hA1 GLY 23 H 0.01 0.16 0.21 -0.55 8.43 8.26 2d7hA1 GLY 23 HA2 0.00 -0.03 0.30 -0.51 4.01 3.78 2d7hA1 GLY 23 HA3 0.00 0.13 0.63 -0.51 4.01 4.26 2d7hA1 MET 24 H 0.01 0.43 -0.14 -0.55 8.47 8.23 2d7hA1 MET 24 HA -0.00 0.12 0.75 -0.75 4.52 4.63 2d7hA1 MET 24 HB2 0.01 0.02 -0.14 -0.04 2.15 1.99 2d7hA1 MET 24 HB3 0.01 0.11 -0.07 -0.04 2.03 2.05 2d7hA1 MET 24 HG2 0.00 -0.03 -0.36 -0.04 2.63 2.21 2d7hA1 MET 24 HG3 -0.00 -0.02 -0.07 -0.04 2.56 2.43 2d7hA1 MET 24 HE3 -0.00 -0.01 -0.38 -0.04 2.10 1.67 2d7hA1 THR 25 H -0.01 0.23 0.12 -0.55 8.28 8.08 2d7hA1 THR 25 HA 0.00 0.16 0.91 -0.75 4.39 4.70 2d7hA1 THR 25 HB -0.00 0.02 -0.26 -0.04 4.32 4.04 2d7hA1 THR 25 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.16 2d7hA1 VAL 26 H -0.00 0.24 0.15 -0.55 8.24 8.08 2d7hA1 VAL 26 HA -0.03 0.23 0.78 -0.75 4.13 4.36 2d7hA1 VAL 26 HB -0.02 0.03 -0.08 -0.04 2.12 2.01 2d7hA1 VAL 26 HG13 -0.02 0.01 -0.21 -0.04 0.97 0.71 2d7hA1 VAL 26 HG23 0.01 -0.02 -0.15 -0.04 0.95 0.76 2d7hA1 LYS 27 H -0.06 0.27 0.11 -0.55 8.42 8.18 2d7hA1 LYS 27 HA -0.04 0.14 0.87 -0.75 4.32 4.55 2d7hA1 LYS 27 HB2 -0.08 0.05 0.02 -0.04 1.87 1.81 2d7hA1 LYS 27 HB3 -0.09 0.04 0.04 -0.04 1.79 1.73 2d7hA1 LYS 27 HG2 -0.03 -0.01 0.01 -0.04 1.46 1.39 2d7hA1 LYS 27 HG3 -0.03 -0.02 -0.36 -0.04 1.46 1.01 2d7hA1 LYS 27 HD2 -0.05 -0.00 -0.01 -0.04 1.69 1.59 2d7hA1 LYS 27 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 2d7hA1 LYS 27 HE2 -0.05 0.07 -0.02 -0.04 2.99 2.95 2d7hA1 LYS 27 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.88 2d7hA1 ALA 28 H -0.08 0.09 0.06 -0.55 8.40 7.92 2d7hA1 ALA 28 HA -0.10 0.07 0.14 -0.75 4.34 3.69 2d7hA1 ALA 28 HB3 -0.12 0.01 0.02 -0.04 1.41 1.28 2d7hA1 GLY 29 H -0.60 0.62 0.26 -0.55 8.43 8.17 2d7hA1 GLY 29 HA2 -1.15 -0.02 0.32 -0.51 4.01 2.65 2d7hA1 GLY 29 HA3 -0.96 0.09 0.58 -0.51 4.01 3.21 2d7hA1 CYS 30 H -0.19 0.23 -0.04 -0.55 8.50 7.95 2d7hA1 CYS 30 HA -0.17 0.10 1.05 -0.75 4.58 4.80 2d7hA1 CYS 30 HB2 -0.09 0.04 0.08 -0.04 2.97 2.96 2d7hA1 CYS 30 HB3 -0.09 0.06 -0.01 -0.04 2.97 2.89 2d7hA1 ARG 31 H -0.12 0.12 0.19 -0.55 8.46 8.10 2d7hA1 ARG 31 HA -0.02 0.32 0.79 -0.75 4.34 4.67 2d7hA1 ARG 31 HB2 -0.08 -0.06 0.10 -0.04 1.90 1.81 2d7hA1 ARG 31 HB3 -0.03 0.04 0.06 -0.04 1.80 1.83 2d7hA1 ARG 31 HG2 -0.14 0.04 -0.06 -0.04 1.67 1.47 2d7hA1 ARG 31 HG3 -0.20 -0.07 -0.07 -0.04 1.67 1.29 2d7hA1 ARG 31 HD2 -0.25 0.03 -0.03 -0.04 3.22 2.93 2d7hA1 ARG 31 HD3 -0.20 -0.02 0.03 -0.04 3.22 2.99 2d7hA1 VAL 32 H -0.00 0.60 0.43 -0.55 8.24 8.71 2d7hA1 VAL 32 HA -0.04 0.10 1.01 -0.75 4.13 4.44 2d7hA1 VAL 32 HB -0.07 0.07 0.01 -0.04 2.12 2.09 2d7hA1 VAL 32 HG13 -0.03 0.01 -0.27 -0.04 0.97 0.64 2d7hA1 VAL 32 HG23 -0.09 -0.01 -0.23 -0.04 0.95 0.58 2d7hA1 ARG 33 H -0.05 0.71 0.37 -0.55 8.46 8.93 2d7hA1 ARG 33 HA -0.07 0.22 0.87 -0.75 4.34 4.60 2d7hA1 ARG 33 HB2 -0.04 -0.02 0.08 -0.04 1.90 1.88 2d7hA1 ARG 33 HB3 -0.04 -0.07 0.10 -0.04 1.80 1.75 2d7hA1 ARG 33 HG2 -0.04 0.04 -0.02 -0.04 1.67 1.61 2d7hA1 ARG 33 HG3 -0.03 -0.03 -0.07 -0.04 1.67 1.50 2d7hA1 ARG 33 HD2 -0.02 -0.01 -0.08 -0.04 3.22 3.07 2d7hA1 ARG 33 HD3 -0.02 0.01 -0.09 -0.04 3.22 3.09 2d7hA1 VAL 34 H -0.13 0.66 0.38 -0.55 8.24 8.59 2d7hA1 VAL 34 HA -0.15 0.13 1.04 -0.75 4.13 4.39 2d7hA1 VAL 34 HB -1.03 0.13 -0.00 -0.04 2.12 1.17 2d7hA1 VAL 34 HG13 -0.66 -0.03 -0.31 -0.04 0.97 -0.07 2d7hA1 VAL 34 HG23 -0.35 0.02 -0.19 -0.04 0.95 0.39 2d7hA1 PRO 35 HA 0.09 0.34 0.66 -0.51 4.44 5.02 2d7hA1 PRO 35 HB2 0.19 -0.08 -0.07 -0.04 2.28 2.28 2d7hA1 PRO 35 HB3 0.10 0.10 -0.01 -0.04 2.02 2.17 2d7hA1 PRO 35 HG2 0.12 0.02 0.01 -0.04 2.03 2.14 2d7hA1 PRO 35 HG3 0.07 0.04 -0.02 -0.04 2.03 2.08 2d7hA1 PRO 35 HD2 0.30 0.07 0.06 -0.04 3.68 4.07 2d7hA1 PRO 35 HD3 0.04 0.12 0.19 -0.04 3.65 3.96 2d7hA1 PHE 36 H 0.15 0.53 -0.12 -0.55 8.34 8.35 2d7hA1 PHE 36 HA 0.03 0.03 0.46 -0.75 4.62 4.38 2d7hA1 PHE 36 HB2 -0.04 0.06 -0.47 -0.04 3.15 2.66 2d7hA1 PHE 36 HB3 -0.04 -0.03 -0.10 -0.04 3.06 2.85 2d7hA1 PHE 36 HD2 -0.06 0.08 -0.05 -0.04 7.28 7.21 2d7hA1 PHE 36 HE2 -0.46 -0.01 -0.05 -0.04 7.38 6.82 2d7hA1 PHE 36 HZ -0.23 -0.01 -0.04 -0.04 7.32 7.00 2d7hA1 GLY 37 H -0.28 0.12 -0.04 -0.55 8.43 7.68 2d7hA1 GLY 37 HA2 -0.18 0.00 0.39 -0.51 4.01 3.71 2d7hA1 GLY 37 HA3 -0.16 0.12 0.52 -0.51 4.01 3.98 2d7hA1 LYS 38 H -0.06 0.12 0.09 -0.55 8.42 8.02 2d7hA1 LYS 38 HA -0.01 0.04 0.36 -0.75 4.32 3.95 2d7hA1 LYS 38 HB2 -0.01 0.04 0.05 -0.04 1.87 1.91 2d7hA1 LYS 38 HB3 -0.02 -0.03 0.11 -0.04 1.79 1.82 2d7hA1 LYS 38 HG2 -0.00 0.09 -0.16 -0.04 1.46 1.34 2d7hA1 LYS 38 HG3 -0.01 0.02 -0.04 -0.04 1.46 1.39 2d7hA1 LYS 38 HD2 -0.03 0.02 -0.11 -0.04 1.69 1.53 2d7hA1 LYS 38 HD3 -0.02 -0.08 -0.80 -0.04 1.68 0.74 2d7hA1 LYS 38 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2d7hA1 LYS 38 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 2d7hA1 GLN 39 H 0.00 0.03 0.06 -0.55 8.47 8.02 2d7hA1 GLN 39 HA 0.02 0.19 0.89 -0.75 4.36 4.71 2d7hA1 GLN 39 HB2 0.01 -0.09 -0.22 -0.04 2.15 1.81 2d7hA1 GLN 39 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.95 2d7hA1 GLN 39 HG2 0.01 -0.02 0.10 -0.04 2.40 2.45 2d7hA1 GLN 39 HG3 0.01 0.07 0.13 -0.04 2.39 2.56 2d7hA1 GLN 39 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 2d7hA1 GLN 39 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 2d7hA1 GLN 40 H 0.03 0.31 0.21 -0.55 8.47 8.47 2d7hA1 GLN 40 HA 0.03 0.11 0.68 -0.75 4.36 4.43 2d7hA1 GLN 40 HB2 0.09 0.33 0.21 -0.04 2.15 2.73 2d7hA1 GLN 40 HB3 0.05 -0.05 0.26 -0.04 2.02 2.24 2d7hA1 GLN 40 HG2 0.02 -0.03 0.02 -0.04 2.40 2.38 2d7hA1 GLN 40 HG3 0.02 -0.07 0.11 -0.04 2.39 2.41 2d7hA1 GLN 40 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 2d7hA1 GLN 40 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 2d7hA1 GLU 41 H 0.03 0.21 0.27 -0.55 8.60 8.56 2d7hA1 GLU 41 HA 0.03 0.29 0.89 -0.75 4.29 4.75 2d7hA1 GLU 41 HB2 -0.00 -0.05 -0.01 -0.04 2.09 1.98 2d7hA1 GLU 41 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 2d7hA1 GLU 41 HG2 0.02 0.10 -0.50 -0.04 2.34 1.93 2d7hA1 GLU 41 HG3 0.01 -0.03 -0.09 -0.04 2.34 2.19 2d7hA1 ARG 42 H -0.05 0.55 0.33 -0.55 8.46 8.73 2d7hA1 ARG 42 HA -0.10 0.06 0.58 -0.75 4.34 4.13 2d7hA1 ARG 42 HB2 -0.15 0.04 -0.32 -0.04 1.90 1.43 2d7hA1 ARG 42 HB3 -0.31 0.01 -0.15 -0.04 1.80 1.31 2d7hA1 ARG 42 HG2 -0.39 0.12 0.02 -0.04 1.67 1.38 2d7hA1 ARG 42 HG3 -0.21 -0.07 0.18 -0.04 1.67 1.53 2d7hA1 ARG 42 HD2 -0.71 -0.03 -0.05 -0.04 3.22 2.39 2d7hA1 ARG 42 HD3 -0.32 -0.02 0.02 -0.04 3.22 2.86 2d7hA1 ILE 43 H -0.13 0.15 0.19 -0.55 8.25 7.91 2d7hA1 ILE 43 HA -0.04 0.24 0.99 -0.75 4.18 4.61 2d7hA1 ILE 43 HB 0.06 -0.02 0.11 -0.04 1.89 2.00 2d7hA1 ILE 43 HG12 -0.02 -0.06 -0.01 -0.04 1.49 1.35 2d7hA1 ILE 43 HG13 0.02 0.02 -0.01 -0.04 1.21 1.21 2d7hA1 ILE 43 HG23 0.17 0.00 -0.08 -0.04 0.93 0.98 2d7hA1 ILE 43 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.73 2d7hA1 GLY 44 H 0.04 0.53 0.41 -0.55 8.43 8.86 2d7hA1 GLY 44 HA2 0.28 0.14 0.74 -0.51 4.01 4.66 2d7hA1 GLY 44 HA3 0.02 0.05 0.26 -0.51 4.01 3.84 2d7hA1 ILE 45 H 0.35 0.20 0.13 -0.55 8.25 8.38 2d7hA1 ILE 45 HA 0.09 0.26 0.93 -0.75 4.18 4.71 2d7hA1 ILE 45 HB 0.26 -0.03 -0.02 -0.04 1.89 2.05 2d7hA1 ILE 45 HG12 -0.15 0.01 -0.26 -0.04 1.49 1.05 2d7hA1 ILE 45 HG13 -0.13 -0.08 -0.63 -0.04 1.21 0.34 2d7hA1 ILE 45 HG23 0.37 0.01 -0.34 -0.04 0.93 0.93 2d7hA1 ILE 45 HD13 -0.56 0.01 -0.18 -0.04 0.88 0.11 2d7hA1 VAL 46 H 0.06 0.74 0.19 -0.55 8.24 8.69 2d7hA1 VAL 46 HA 0.14 0.07 0.50 -0.75 4.13 4.08 2d7hA1 VAL 46 HB -0.00 -0.08 0.03 -0.04 2.12 2.02 2d7hA1 VAL 46 HG13 0.07 0.00 -0.35 -0.04 0.97 0.65 2d7hA1 VAL 46 HG23 0.02 0.08 -0.08 -0.04 0.95 0.93 2d7hA1 VAL 47 H 0.22 0.18 0.26 -0.55 8.24 8.35 2d7hA1 VAL 47 HA 0.67 0.09 0.68 -0.75 4.13 4.81 2d7hA1 VAL 47 HB 0.19 0.01 0.12 -0.04 2.12 2.39 2d7hA1 VAL 47 HG13 0.16 0.00 -0.10 -0.04 0.97 0.99 2d7hA1 VAL 47 HG23 0.18 0.03 -0.01 -0.04 0.95 1.11 2d7hA1 SER 48 H 0.16 0.19 0.15 -0.55 8.46 8.43 2d7hA1 SER 48 HA 0.12 0.07 0.37 -0.75 4.49 4.30 2d7hA1 SER 48 HB2 0.10 -0.00 0.07 -0.04 3.95 4.07 2d7hA1 SER 48 HB3 0.15 0.17 -0.14 -0.04 3.93 4.06 2d7hA1 VAL 49 H 0.07 0.28 0.12 -0.55 8.24 8.16 2d7hA1 VAL 49 HA 0.07 0.15 0.90 -0.75 4.13 4.49 2d7hA1 VAL 49 HB 0.04 -0.02 0.13 -0.04 2.12 2.23 2d7hA1 VAL 49 HG13 0.04 0.04 -0.01 -0.04 0.97 1.00 2d7hA1 VAL 49 HG23 0.05 0.00 -0.28 -0.04 0.95 0.67 2d7hA1 SER 50 H 0.05 0.15 0.10 -0.55 8.46 8.22 2d7hA1 SER 50 HA 0.04 0.24 0.92 -0.75 4.49 4.93 2d7hA1 SER 50 HB2 0.03 -0.01 0.18 -0.04 3.95 4.11 2d7hA1 SER 50 HB3 0.04 0.01 -0.03 -0.04 3.93 3.92 2d7hA1 ASP 51 H 0.03 0.15 0.12 -0.55 8.40 8.16 2d7hA1 ASP 51 HA 0.02 0.24 0.89 -0.75 4.63 5.03 2d7hA1 ASP 51 HB2 0.02 -0.03 0.10 -0.04 2.71 2.76 2d7hA1 ASP 51 HB3 0.02 0.01 0.22 -0.04 2.70 2.90 2d7hA1 ALA 52 H 0.03 0.15 -0.10 -0.55 8.40 7.93 2d7hA1 ALA 52 HA 0.02 0.10 0.50 -0.75 4.34 4.21 2d7hA1 ALA 52 HB3 0.01 0.06 -0.12 -0.04 1.41 1.31 2d7hA1 SER 53 H 0.01 0.33 0.13 -0.55 8.46 8.39 2d7hA1 SER 53 HA 0.01 0.12 0.70 -0.75 4.49 4.56 2d7hA1 SER 53 HB2 0.02 0.01 -0.21 -0.04 3.95 3.73 2d7hA1 SER 53 HB3 0.01 0.25 -0.06 -0.04 3.93 4.09 2d7hA1 GLU 54 H -0.01 0.14 0.12 -0.55 8.60 8.30 2d7hA1 GLU 54 HA -0.01 0.05 0.36 -0.75 4.29 3.94 2d7hA1 GLU 54 HB2 -0.02 0.01 0.12 -0.04 2.09 2.16 2d7hA1 GLU 54 HB3 -0.02 -0.04 0.12 -0.04 1.99 2.00 2d7hA1 GLU 54 HG2 -0.02 0.02 -0.27 -0.04 2.34 2.03 2d7hA1 GLU 54 HG3 -0.01 0.00 0.04 -0.04 2.34 2.32 2d7hA1 LEU 55 H -0.01 -0.01 -0.25 -0.55 8.37 7.55 2d7hA1 LEU 55 HA -0.01 0.20 0.74 -0.75 4.35 4.53 2d7hA1 LEU 55 HB2 -0.02 -0.03 -0.08 -0.04 1.64 1.47 2d7hA1 LEU 55 HB3 -0.01 0.06 0.00 -0.04 1.64 1.65 2d7hA1 LEU 55 HG -0.02 0.05 -0.09 -0.04 1.64 1.55 2d7hA1 LEU 55 HD13 -0.03 -0.06 -0.07 -0.04 0.93 0.73 2d7hA1 LEU 55 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 2d7hA1 PRO 56 HA 0.00 0.07 0.44 -0.51 4.44 4.45 2d7hA1 PRO 56 HB2 0.00 -0.03 -0.01 -0.04 2.28 2.20 2d7hA1 PRO 56 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2d7hA1 PRO 56 HG2 -0.00 0.05 0.06 -0.04 2.03 2.10 2d7hA1 PRO 56 HG3 0.00 0.09 0.06 -0.04 2.03 2.14 2d7hA1 PRO 56 HD2 -0.00 0.09 0.16 -0.04 3.68 3.88 2d7hA1 PRO 56 HD3 -0.00 0.22 0.23 -0.04 3.65 4.06 2d7hA1 LEU 57 H 0.01 0.17 0.15 -0.55 8.37 8.15 2d7hA1 LEU 57 HA 0.01 0.10 0.33 -0.75 4.35 4.04 2d7hA1 LEU 57 HB2 0.01 -0.04 0.14 -0.04 1.64 1.71 2d7hA1 LEU 57 HB3 0.02 0.06 -0.02 -0.04 1.64 1.66 2d7hA1 LEU 57 HG 0.02 0.02 -0.00 -0.04 1.64 1.64 2d7hA1 LEU 57 HD13 0.01 0.01 0.06 -0.04 0.93 0.97 2d7hA1 LEU 57 HD23 0.02 0.02 0.01 -0.04 0.89 0.89 2d7hA1 ASN 58 H 0.01 0.06 -0.20 -0.55 8.53 7.85 2d7hA1 ASN 58 HA 0.01 0.10 0.30 -0.75 4.76 4.42 2d7hA1 ASN 58 HB2 0.01 0.04 0.09 -0.04 2.88 2.98 2d7hA1 ASN 58 HB3 0.01 -0.03 0.07 -0.04 2.79 2.79 2d7hA1 ASN 58 HD21 0.00 -0.01 -0.12 -0.04 7.03 6.86 2d7hA1 ASN 58 HD22 0.00 0.02 -0.12 -0.04 7.74 7.61 2d7hA1 GLU 59 H 0.00 0.49 -0.79 -0.55 8.60 7.76 2d7hA1 GLU 59 HA 0.00 0.17 0.85 -0.75 4.29 4.56 2d7hA1 GLU 59 HB2 -0.01 0.15 -0.04 -0.04 2.09 2.15 2d7hA1 GLU 59 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.90 2d7hA1 GLU 59 HG2 -0.00 0.04 -0.09 -0.04 2.34 2.24 2d7hA1 GLU 59 HG3 -0.00 -0.10 -0.20 -0.04 2.34 2.00 2d7hA1 LEU 60 H 0.01 0.39 -0.04 -0.55 8.37 8.17 2d7hA1 LEU 60 HA -0.04 0.06 0.55 -0.75 4.35 4.17 2d7hA1 LEU 60 HB2 0.03 0.00 0.02 -0.04 1.64 1.65 2d7hA1 LEU 60 HB3 0.01 -0.01 -0.20 -0.04 1.64 1.40 2d7hA1 LEU 60 HG 0.00 0.09 -0.19 -0.04 1.64 1.50 2d7hA1 LEU 60 HD13 0.02 -0.02 -0.27 -0.04 0.93 0.62 2d7hA1 LEU 60 HD23 -0.03 0.01 -0.19 -0.04 0.89 0.64 2d7hA1 LYS 61 H -0.03 0.13 0.20 -0.55 8.42 8.16 2d7hA1 LYS 61 HA 0.06 0.06 0.41 -0.75 4.32 4.10 2d7hA1 LYS 61 HB2 0.12 -0.02 0.09 -0.04 1.87 2.01 2d7hA1 LYS 61 HB3 0.14 0.08 0.04 -0.04 1.79 2.01 2d7hA1 LYS 61 HG2 0.04 0.02 -0.00 -0.04 1.46 1.48 2d7hA1 LYS 61 HG3 0.01 0.03 0.06 -0.04 1.46 1.51 2d7hA1 LYS 61 HD2 0.07 -0.02 -0.10 -0.04 1.69 1.60 2d7hA1 LYS 61 HD3 0.07 0.04 -0.08 -0.04 1.68 1.67 2d7hA1 LYS 61 HE2 0.01 0.04 -0.05 -0.04 2.99 2.96 2d7hA1 LYS 61 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 2d7hA1 ALA 62 H 0.08 0.08 0.16 -0.55 8.40 8.18 2d7hA1 ALA 62 HA 0.12 0.43 0.74 -0.75 4.34 4.87 2d7hA1 ALA 62 HB3 0.05 -0.01 0.05 -0.04 1.41 1.46 2d7hA1 VAL 63 H 0.08 0.45 0.29 -0.55 8.24 8.52 2d7hA1 VAL 63 HA -0.04 0.02 0.48 -0.75 4.13 3.84 2d7hA1 VAL 63 HB 0.02 -0.03 0.05 -0.04 2.12 2.12 2d7hA1 VAL 63 HG13 -0.04 -0.02 -0.20 -0.04 0.97 0.67 2d7hA1 VAL 63 HG23 0.00 0.01 -0.12 -0.04 0.95 0.81 2d7hA1 VAL 64 H -0.04 0.57 0.38 -0.55 8.24 8.60 2d7hA1 VAL 64 HA 0.01 0.17 0.75 -0.75 4.13 4.30 2d7hA1 VAL 64 HB -0.02 -0.01 0.03 -0.04 2.12 2.08 2d7hA1 VAL 64 HG13 -0.00 -0.02 -0.13 -0.04 0.97 0.78 2d7hA1 VAL 64 HG23 0.01 0.01 -0.07 -0.04 0.95 0.85 2d7hA1 GLU 65 H -0.03 0.29 0.25 -0.55 8.60 8.57 2d7hA1 GLU 65 HA -0.02 0.14 0.57 -0.75 4.29 4.23 2d7hA1 GLU 65 HB2 -0.01 0.15 -0.18 -0.04 2.09 2.00 2d7hA1 GLU 65 HB3 -0.02 -0.11 -0.08 -0.04 1.99 1.74 2d7hA1 GLU 65 HG2 -0.02 0.01 -0.44 -0.04 2.34 1.85 2d7hA1 GLU 65 HG3 -0.02 0.03 0.01 -0.04 2.34 2.33 2d7hA1 VAL 66 H -0.02 0.25 0.12 -0.55 8.24 8.05 2d7hA1 VAL 66 HA -0.04 0.14 1.07 -0.75 4.13 4.55 2d7hA1 VAL 66 HB -0.03 -0.02 0.01 -0.04 2.12 2.04 2d7hA1 VAL 66 HG13 -0.02 0.01 0.10 -0.04 0.97 1.02 2d7hA1 VAL 66 HG23 -0.04 0.03 0.03 -0.04 0.95 0.92 2d7hA1 LEU 67 H -0.04 0.41 0.08 -0.55 8.37 8.28 2d7hA1 LEU 67 HA -0.03 0.14 0.58 -0.75 4.35 4.28 2d7hA1 LEU 67 HB2 -0.05 -0.04 -0.05 -0.04 1.64 1.46 2d7hA1 LEU 67 HB3 -0.04 0.01 0.04 -0.04 1.64 1.61 2d7hA1 LEU 67 HG -0.03 -0.04 -0.24 -0.04 1.64 1.29 2d7hA1 LEU 67 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.78 2d7hA1 LEU 67 HD23 -0.02 0.01 -0.16 -0.04 0.89 0.68 2d7hA1 ASP 68 H -0.06 0.22 -0.04 -0.55 8.40 7.97 2d7hA1 ASP 68 HA -0.06 0.19 1.03 -0.75 4.63 5.04 2d7hA1 ASP 68 HB2 -0.10 -0.13 0.10 -0.04 2.71 2.53 2d7hA1 ASP 68 HB3 -0.10 0.44 -0.01 -0.04 2.70 2.99 2d7hA1 SER 69 H -0.05 0.12 0.16 -0.55 8.46 8.14 2d7hA1 SER 69 HA -0.04 0.13 0.59 -0.75 4.49 4.42 2d7hA1 SER 69 HB2 -0.03 0.01 -0.02 -0.04 3.95 3.86 2d7hA1 SER 69 HB3 -0.03 0.03 0.07 -0.04 3.93 3.96 2d7hA1 GLU 70 H -0.06 0.05 0.10 -0.55 8.60 8.14 2d7hA1 GLU 70 HA -0.07 0.24 0.83 -0.75 4.29 4.54 2d7hA1 GLU 70 HB2 -0.04 -0.09 -0.06 -0.04 2.09 1.86 2d7hA1 GLU 70 HB3 -0.05 0.07 -0.06 -0.04 1.99 1.90 2d7hA1 GLU 70 HG2 -0.04 -0.05 -0.00 -0.04 2.34 2.21 2d7hA1 GLU 70 HG3 -0.05 0.05 0.09 -0.04 2.34 2.38 2d7hA1 PRO 71 HA -0.21 0.13 0.30 -0.51 4.44 4.15 2d7hA1 PRO 71 HB2 -0.09 0.08 0.13 -0.04 2.28 2.36 2d7hA1 PRO 71 HB3 -0.25 -0.02 0.11 -0.04 2.02 1.82 2d7hA1 PRO 71 HG2 -0.13 -0.04 0.05 -0.04 2.03 1.88 2d7hA1 PRO 71 HG3 -0.21 0.23 0.01 -0.04 2.03 2.02 2d7hA1 PRO 71 HD2 -0.07 0.06 0.15 -0.04 3.68 3.78 2d7hA1 PRO 71 HD3 -0.09 0.14 0.18 -0.04 3.65 3.84 2d7hA1 VAL 72 H -0.27 0.44 0.36 -0.55 8.24 8.22 2d7hA1 VAL 72 HA -0.16 0.08 0.44 -0.75 4.13 3.73 2d7hA1 VAL 72 HB -0.31 -0.05 0.21 -0.04 2.12 1.92 2d7hA1 VAL 72 HG13 -1.10 0.01 -0.11 -0.04 0.97 -0.28 2d7hA1 VAL 72 HG23 -0.23 -0.00 0.08 -0.04 0.95 0.76 2d7hA1 PHE 73 H -0.10 0.08 -0.30 -0.55 8.34 7.47 2d7hA1 PHE 73 HA 0.06 0.19 0.85 -0.75 4.62 4.97 2d7hA1 PHE 73 HB2 0.29 -0.01 -0.01 -0.04 3.15 3.38 2d7hA1 PHE 73 HB3 0.25 -0.09 -0.01 -0.04 3.06 3.18 2d7hA1 PHE 73 HD2 0.45 0.02 -0.05 -0.04 7.28 7.66 2d7hA1 PHE 73 HE2 0.06 -0.00 -0.08 -0.04 7.38 7.32 2d7hA1 PHE 73 HZ -0.08 0.16 -0.04 -0.04 7.32 7.31 2d7hA1 THR 74 H 0.25 0.08 0.13 -0.55 8.28 8.19 2d7hA1 THR 74 HA 0.12 0.22 0.50 -0.75 4.39 4.47 2d7hA1 THR 74 HB 0.12 -0.19 0.15 -0.04 4.32 4.36 2d7hA1 THR 74 HG23 0.10 -0.11 0.09 -0.04 1.22 1.26 2d7hA1 HIS 75 H 0.18 0.21 0.17 -0.55 8.41 8.43 2d7hA1 HIS 75 HA 0.12 0.15 0.39 -0.75 4.63 4.54 2d7hA1 HIS 75 HB2 0.03 0.07 0.14 -0.04 3.26 3.47 2d7hA1 HIS 75 HB3 0.05 -0.03 0.10 -0.04 3.20 3.28 2d7hA1 HIS 75 HD2 0.01 0.04 0.04 -0.04 6.97 7.01 2d7hA1 HIS 75 HE1 0.06 0.02 -0.00 -0.04 7.75 7.79 2d7hA1 SER 76 H 0.14 0.05 -0.16 -0.55 8.46 7.94 2d7hA1 SER 76 HA 0.05 0.15 0.45 -0.75 4.49 4.39 2d7hA1 SER 76 HB2 0.06 -0.03 0.06 -0.04 3.95 4.00 2d7hA1 SER 76 HB3 0.04 0.08 0.03 -0.04 3.93 4.04 2d7hA1 VAL 77 H 0.09 0.04 -0.08 -0.55 8.24 7.74 2d7hA1 VAL 77 HA 0.02 0.08 0.34 -0.75 4.13 3.82 2d7hA1 VAL 77 HB 0.13 -0.05 0.11 -0.04 2.12 2.26 2d7hA1 VAL 77 HG13 -0.09 0.04 -0.05 -0.04 0.97 0.82 2d7hA1 VAL 77 HG23 0.07 0.01 0.09 -0.04 0.95 1.08 2d7hA1 TRP 78 H 0.26 0.57 -0.37 -0.55 7.97 7.89 2d7hA1 TRP 78 HA -0.08 -0.00 0.35 -0.75 4.62 4.13 2d7hA1 TRP 78 HB2 0.08 0.06 -0.04 -0.04 3.23 3.28 2d7hA1 TRP 78 HB3 -0.08 0.08 0.06 -0.04 3.23 3.25 2d7hA1 TRP 78 HD1 -0.07 0.03 -0.14 -0.04 7.22 6.99 2d7hA1 TRP 78 HE1 0.03 0.06 -0.01 -0.04 10.20 10.24 2d7hA1 TRP 78 HE3 0.41 -0.01 -0.03 -0.04 7.59 7.92 2d7hA1 TRP 78 HZ2 0.07 0.12 0.19 -0.04 7.44 7.77 2d7hA1 TRP 78 HZ3 0.38 0.01 -0.05 -0.04 7.13 7.42 2d7hA1 TRP 78 HH2 0.10 0.06 -0.12 -0.04 7.19 7.20 2d7hA1 ARG 79 H 0.07 0.45 -0.15 -0.55 8.46 8.28 2d7hA1 ARG 79 HA -0.03 -0.01 0.36 -0.75 4.34 3.91 2d7hA1 ARG 79 HB2 -0.08 0.08 0.20 -0.04 1.90 2.05 2d7hA1 ARG 79 HB3 -0.02 0.07 0.16 -0.04 1.80 1.98 2d7hA1 ARG 79 HG2 0.02 -0.03 -0.08 -0.04 1.67 1.53 2d7hA1 ARG 79 HG3 0.03 -0.02 0.06 -0.04 1.67 1.70 2d7hA1 ARG 79 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.11 2d7hA1 ARG 79 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 2d7hA1 LEU 80 H 0.01 0.58 -0.21 -0.55 8.37 8.21 2d7hA1 LEU 80 HA 0.17 0.01 0.46 -0.75 4.35 4.24 2d7hA1 LEU 80 HB2 0.03 0.05 0.11 -0.04 1.64 1.78 2d7hA1 LEU 80 HB3 0.09 0.01 -0.05 -0.04 1.64 1.65 2d7hA1 LEU 80 HG -0.02 -0.01 -0.01 -0.04 1.64 1.55 2d7hA1 LEU 80 HD13 0.05 -0.00 -0.03 -0.04 0.93 0.90 2d7hA1 LEU 80 HD23 0.06 -0.01 0.04 -0.04 0.89 0.94 2d7hA1 LEU 81 H -0.09 0.89 0.06 -0.55 8.37 8.67 2d7hA1 LEU 81 HA -0.08 -0.02 0.37 -0.75 4.35 3.87 2d7hA1 LEU 81 HB2 -0.42 0.12 0.23 -0.04 1.64 1.53 2d7hA1 LEU 81 HB3 -0.37 -0.06 -0.06 -0.04 1.64 1.11 2d7hA1 LEU 81 HG -0.25 0.09 -0.00 -0.04 1.64 1.43 2d7hA1 LEU 81 HD13 -0.79 -0.03 -0.10 -0.04 0.93 -0.03 2d7hA1 LEU 81 HD23 -0.20 -0.02 -0.07 -0.04 0.89 0.57 2d7hA1 LEU 82 H -0.38 0.64 -0.07 -0.55 8.37 8.01 2d7hA1 LEU 82 HA -0.24 -0.03 0.39 -0.75 4.35 3.71 2d7hA1 LEU 82 HB2 -0.18 0.10 0.07 -0.04 1.64 1.59 2d7hA1 LEU 82 HB3 -0.18 -0.05 0.06 -0.04 1.64 1.43 2d7hA1 LEU 82 HG -1.15 0.25 0.06 -0.04 1.64 0.77 2d7hA1 LEU 82 HD13 -0.21 -0.01 -0.01 -0.04 0.93 0.66 2d7hA1 LEU 82 HD23 -0.83 -0.03 0.00 -0.04 0.89 -0.02 2d7hA1 TRP 83 H 0.12 0.48 -0.30 -0.55 7.97 7.73 2d7hA1 TRP 83 HA -0.05 -0.01 0.45 -0.75 4.62 4.26 2d7hA1 TRP 83 HB2 -0.06 0.02 0.16 -0.04 3.23 3.31 2d7hA1 TRP 83 HB3 -0.06 0.15 0.31 -0.04 3.23 3.59 2d7hA1 TRP 83 HD1 -0.06 -0.01 0.04 -0.04 7.22 7.15 2d7hA1 TRP 83 HE1 -0.28 0.01 -0.01 -0.04 10.20 9.87 2d7hA1 TRP 83 HE3 0.00 0.07 0.06 -0.04 7.59 7.69 2d7hA1 TRP 83 HZ2 -1.01 0.01 -0.03 -0.04 7.44 6.37 2d7hA1 TRP 83 HZ3 0.12 -0.00 -0.01 -0.04 7.13 7.19 2d7hA1 TRP 83 HH2 -0.04 0.01 -0.03 -0.04 7.19 7.09 2d7hA1 ALA 84 H 0.12 0.78 0.08 -0.55 8.40 8.83 2d7hA1 ALA 84 HA -1.01 -0.04 0.39 -0.75 4.34 2.92 2d7hA1 ALA 84 HB3 0.10 0.02 0.08 -0.04 1.41 1.56 2d7hA1 ALA 85 H -0.12 0.62 -0.19 -0.55 8.40 8.16 2d7hA1 ALA 85 HA 0.05 -0.05 0.31 -0.75 4.34 3.90 2d7hA1 ALA 85 HB3 -0.07 0.04 0.03 -0.04 1.41 1.37 2d7hA1 ASP 86 H -0.21 0.47 -0.22 -0.55 8.40 7.89 2d7hA1 ASP 86 HA -0.20 0.02 0.51 -0.75 4.63 4.19 2d7hA1 ASP 86 HB2 -0.12 0.00 0.16 -0.04 2.71 2.71 2d7hA1 ASP 86 HB3 -0.17 0.09 0.26 -0.04 2.70 2.84 2d7hA1 TYR 87 H -0.55 0.90 0.18 -0.55 8.29 8.28 2d7hA1 TYR 87 HA -0.32 -0.01 0.38 -0.75 4.56 3.87 2d7hA1 TYR 87 HB2 -1.26 -0.02 0.08 -0.04 3.06 1.82 2d7hA1 TYR 87 HB3 -1.57 -0.02 0.09 -0.04 2.98 1.45 2d7hA1 TYR 87 HD2 -1.09 -0.01 -0.03 -0.04 7.15 5.99 2d7hA1 TYR 87 HE2 -0.10 -0.02 -0.02 -0.04 6.85 6.67 2d7hA1 TYR 88 H -0.28 0.67 -0.10 -0.55 8.29 8.02 2d7hA1 TYR 88 HA -0.36 0.12 0.62 -0.75 4.56 4.19 2d7hA1 TYR 88 HB2 -0.11 0.14 0.05 -0.04 3.06 3.09 2d7hA1 TYR 88 HB3 -0.35 -0.05 0.09 -0.04 2.98 2.64 2d7hA1 TYR 88 HD2 -0.19 0.04 0.02 -0.04 7.15 6.98 2d7hA1 TYR 88 HE2 0.08 -0.03 -0.02 -0.04 6.85 6.84 2d7hA1 HIS 89 H -0.10 0.34 -0.62 -0.55 8.41 7.48 2d7hA1 HIS 89 HA -0.16 0.05 0.34 -0.75 4.63 4.12 2d7hA1 HIS 89 HB2 -0.23 0.15 -0.11 -0.04 3.26 3.03 2d7hA1 HIS 89 HB3 -0.14 -0.10 0.21 -0.04 3.20 3.14 2d7hA1 HIS 89 HD2 -0.09 -0.06 0.02 -0.04 6.97 6.79 2d7hA1 HIS 89 HE1 -0.20 -0.05 0.05 -0.04 7.75 7.51 2d7hA1 HIS 90 H -0.03 0.74 0.12 -0.55 8.41 8.69 2d7hA1 HIS 90 HA 0.02 0.21 0.90 -0.75 4.63 5.00 2d7hA1 HIS 90 HB2 -0.02 -0.07 -0.02 -0.04 3.26 3.12 2d7hA1 HIS 90 HB3 0.01 -0.05 -0.06 -0.04 3.20 3.05 2d7hA1 HIS 90 HD2 0.01 -0.04 -0.16 -0.04 6.97 6.74 2d7hA1 HIS 90 HE1 -0.04 -0.05 -0.03 -0.04 7.75 7.59 2d7hA1 PRO 91 HA 0.04 0.08 0.50 -0.51 4.44 4.55 2d7hA1 PRO 91 HB2 0.07 -0.18 0.19 -0.04 2.28 2.31 2d7hA1 PRO 91 HB3 0.06 0.06 0.16 -0.04 2.02 2.26 2d7hA1 PRO 91 HG2 0.07 0.05 0.12 -0.04 2.03 2.23 2d7hA1 PRO 91 HG3 0.06 0.12 0.10 -0.04 2.03 2.27 2d7hA1 PRO 91 HD2 0.11 0.04 0.21 -0.04 3.68 4.01 2d7hA1 PRO 91 HD3 0.13 0.30 0.25 -0.04 3.65 4.29 2d7hA1 ILE 92 H 0.02 0.21 0.23 -0.55 8.25 8.17 2d7hA1 ILE 92 HA -0.02 0.09 0.35 -0.75 4.18 3.85 2d7hA1 ILE 92 HB -0.01 0.07 0.16 -0.04 1.89 2.06 2d7hA1 ILE 92 HG12 -0.11 0.07 0.06 -0.04 1.49 1.47 2d7hA1 ILE 92 HG13 -0.10 0.02 0.03 -0.04 1.21 1.12 2d7hA1 ILE 92 HG23 0.06 -0.01 -0.11 -0.04 0.93 0.84 2d7hA1 ILE 92 HD13 -0.18 -0.03 -0.00 -0.04 0.88 0.63 2d7hA1 GLY 93 H 0.09 0.12 -0.20 -0.55 8.43 7.90 2d7hA1 GLY 93 HA2 0.24 0.06 0.42 -0.51 4.01 4.22 2d7hA1 GLY 93 HA3 0.11 0.09 0.28 -0.51 4.01 3.98 2d7hA1 ASP 94 H 0.07 0.03 -0.24 -0.55 8.40 7.72 2d7hA1 ASP 94 HA 0.03 0.01 0.32 -0.75 4.63 4.23 2d7hA1 ASP 94 HB2 0.08 -0.08 0.14 -0.04 2.71 2.80 2d7hA1 ASP 94 HB3 0.08 0.27 0.14 -0.04 2.70 3.15 2d7hA1 VAL 95 H 0.06 0.60 -0.17 -0.55 8.24 8.18 2d7hA1 VAL 95 HA 0.04 0.03 0.34 -0.75 4.13 3.79 2d7hA1 VAL 95 HB -0.03 0.02 0.05 -0.04 2.12 2.12 2d7hA1 VAL 95 HG13 -0.07 0.01 -0.14 -0.04 0.97 0.72 2d7hA1 VAL 95 HG23 0.01 0.04 -0.13 -0.04 0.95 0.83 2d7hA1 LEU 96 H 0.04 0.65 -0.11 -0.55 8.37 8.41 2d7hA1 LEU 96 HA -0.08 -0.04 0.34 -0.75 4.35 3.82 2d7hA1 LEU 96 HB2 0.18 0.12 0.23 -0.04 1.64 2.13 2d7hA1 LEU 96 HB3 0.10 -0.07 -0.05 -0.04 1.64 1.58 2d7hA1 LEU 96 HG -0.13 0.08 0.04 -0.04 1.64 1.59 2d7hA1 LEU 96 HD13 0.09 -0.03 -0.10 -0.04 0.93 0.84 2d7hA1 LEU 96 HD23 -0.15 -0.02 -0.04 -0.04 0.89 0.63 2d7hA1 PHE 97 H 0.39 0.67 0.03 -0.55 8.34 8.88 2d7hA1 PHE 97 HA 0.10 0.02 0.49 -0.75 4.62 4.47 2d7hA1 PHE 97 HB2 -0.12 0.08 0.07 -0.04 3.15 3.14 2d7hA1 PHE 97 HB3 -0.09 -0.01 0.02 -0.04 3.06 2.94 2d7hA1 PHE 97 HD2 -0.01 0.11 0.05 -0.04 7.28 7.39 2d7hA1 PHE 97 HE2 -0.00 -0.08 -0.08 -0.04 7.38 7.18 2d7hA1 PHE 97 HZ -0.03 -0.21 -0.35 -0.04 7.32 6.69 2d7hA1 HIS 98 H 0.12 0.50 -0.21 -0.55 8.41 8.26 2d7hA1 HIS 98 HA 0.07 0.03 0.51 -0.75 4.63 4.48 2d7hA1 HIS 98 HB2 0.01 0.18 0.18 -0.04 3.26 3.60 2d7hA1 HIS 98 HB3 -0.00 -0.07 -0.02 -0.04 3.20 3.06 2d7hA1 HIS 98 HD2 0.02 -0.01 0.04 -0.04 6.97 6.98 2d7hA1 HIS 98 HE1 -0.01 -0.04 -0.00 -0.04 7.75 7.66 2d7hA1 ALA 99 H 0.09 0.64 -0.05 -0.55 8.40 8.53 2d7hA1 ALA 99 HA 0.04 0.00 0.47 -0.75 4.34 4.10 2d7hA1 ALA 99 HB3 -0.09 -0.01 0.07 -0.04 1.41 1.34 2d7hA1 LEU 100 H 0.14 0.38 -0.33 -0.55 8.37 8.01 2d7hA1 LEU 100 HA 0.42 -0.04 0.36 -0.75 4.35 4.34 2d7hA1 LEU 100 HB2 0.20 0.04 0.09 -0.04 1.64 1.93 2d7hA1 LEU 100 HB3 0.07 0.19 0.13 -0.04 1.64 2.00 2d7hA1 LEU 100 HG 0.03 -0.02 -0.27 -0.04 1.64 1.35 2d7hA1 LEU 100 HD13 -0.14 -0.02 -0.02 -0.04 0.93 0.71 2d7hA1 LEU 100 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.68 2d7hA1 PRO 101 HA 0.05 0.01 0.40 -0.51 4.44 4.39 2d7hA1 PRO 101 HB2 0.07 0.06 0.06 -0.04 2.28 2.43 2d7hA1 PRO 101 HB3 0.05 -0.02 0.06 -0.04 2.02 2.08 2d7hA1 PRO 101 HG2 0.08 0.03 0.09 -0.04 2.03 2.20 2d7hA1 PRO 101 HG3 0.06 -0.04 0.05 -0.04 2.03 2.06 2d7hA1 PRO 101 HD2 0.11 0.38 -0.09 -0.04 3.68 4.04 2d7hA1 PRO 101 HD3 0.09 0.16 0.14 -0.04 3.65 4.00 2d7hA1 ILE 102 H 0.07 0.27 -0.30 -0.55 8.25 7.74 2d7hA1 ILE 102 HA 0.03 0.05 0.39 -0.75 4.18 3.90 2d7hA1 ILE 102 HB 0.03 0.06 0.17 -0.04 1.89 2.12 2d7hA1 ILE 102 HG12 0.01 -0.04 0.01 -0.04 1.49 1.43 2d7hA1 ILE 102 HG13 0.02 -0.01 0.03 -0.04 1.21 1.20 2d7hA1 ILE 102 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.73 2d7hA1 ILE 102 HD13 0.04 0.03 0.02 -0.04 0.88 0.93 2d7hA1 LEU 103 H 0.07 0.69 0.03 -0.55 8.37 8.61 2d7hA1 LEU 103 HA 0.05 -0.03 0.36 -0.75 4.35 3.98 2d7hA1 LEU 103 HB2 0.17 0.10 0.16 -0.04 1.64 2.03 2d7hA1 LEU 103 HB3 0.12 -0.09 0.05 -0.04 1.64 1.67 2d7hA1 LEU 103 HG 0.02 -0.03 0.08 -0.04 1.64 1.66 2d7hA1 LEU 103 HD13 -0.09 0.07 -0.14 -0.04 0.93 0.74 2d7hA1 LEU 103 HD23 0.02 -0.04 0.03 -0.04 0.89 0.86 2d7hA1 LEU 104 H 0.08 0.56 -0.11 -0.55 8.37 8.35 2d7hA1 LEU 104 HA 0.05 0.07 0.60 -0.75 4.35 4.31 2d7hA1 LEU 104 HB2 0.04 0.04 0.02 -0.04 1.64 1.70 2d7hA1 LEU 104 HB3 0.02 -0.07 0.05 -0.04 1.64 1.60 2d7hA1 LEU 104 HG 0.10 0.08 0.07 -0.04 1.64 1.86 2d7hA1 LEU 104 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.82 2d7hA1 LEU 104 HD23 0.04 0.02 -0.01 -0.04 0.89 0.90 2d7hA1 ARG 105 H 0.04 0.57 -0.18 -0.55 8.46 8.34 2d7hA1 ARG 105 HA 0.02 0.09 0.54 -0.75 4.34 4.24 2d7hA1 ARG 105 HB2 0.03 -0.03 0.10 -0.04 1.90 1.95 2d7hA1 ARG 105 HB3 0.03 0.08 0.13 -0.04 1.80 1.99 2d7hA1 ARG 105 HG2 0.02 -0.03 0.05 -0.04 1.67 1.67 2d7hA1 ARG 105 HG3 0.02 -0.03 0.04 -0.04 1.67 1.65 2d7hA1 ARG 105 HD2 0.02 0.03 0.00 -0.04 3.22 3.23 2d7hA1 ARG 105 HD3 0.02 -0.05 0.01 -0.04 3.22 3.16