============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 33 0.840 -24.630 8.308 -22.099 -99.200 -91.000 TRP 49 1.040 -8.674 8.728 -27.279 -99.200 -91.000 TRP6 49 1.020 -10.531 7.815 -26.132 -99.200 -91.000 PHE 59 1.000 -1.887 10.038 -13.445 -99.200 -91.000 PHE 64 1.000 -10.018 7.274 -18.873 -99.200 -91.000 HIS 69 0.900 -10.491 -2.988 -13.692 -99.200 -91.000 TRP 70 1.040 -16.968 3.103 -8.580 -99.200 -91.000 TRP6 70 1.020 -16.422 2.712 -6.312 -99.200 -91.000 TYR 71 0.840 -18.047 5.032 -13.814 -99.200 -91.000 TYR 78 0.840 -28.982 0.586 -12.230 -99.200 -91.000 TRP 79 1.040 -28.770 -7.539 -14.452 -99.200 -91.000 TRP6 79 1.020 -29.451 -9.507 -13.330 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hgwC1 LYS 2 HA -0.00 -0.09 0.17 -0.75 4.32 3.65 3hgwC1 LYS 2 HB2 -0.00 -0.04 -0.11 -0.04 1.87 1.68 3hgwC1 LYS 2 HB3 -0.00 -0.01 -0.18 -0.04 1.79 1.56 3hgwC1 LYS 2 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.42 3hgwC1 LYS 2 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.41 3hgwC1 LYS 2 HD2 -0.00 -0.14 -0.02 -0.04 1.69 1.49 3hgwC1 LYS 2 HD3 -0.00 0.25 -0.06 -0.04 1.68 1.83 3hgwC1 LYS 2 HE2 -0.00 0.02 0.02 -0.04 2.99 2.99 3hgwC1 LYS 2 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 3hgwC1 THR 3 H -0.00 0.04 0.06 -0.55 8.28 7.83 3hgwC1 THR 3 HA -0.00 0.18 0.54 -0.75 4.39 4.36 3hgwC1 THR 3 HB -0.00 0.03 0.15 -0.04 4.32 4.46 3hgwC1 THR 3 HG23 -0.00 0.03 0.06 -0.04 1.22 1.27 3hgwC1 PRO 4 HA 0.00 0.10 0.43 -0.51 4.44 4.46 3hgwC1 PRO 4 HB2 0.00 0.02 0.02 -0.04 2.28 2.28 3hgwC1 PRO 4 HB3 0.00 0.05 0.10 -0.04 2.02 2.12 3hgwC1 PRO 4 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 3hgwC1 PRO 4 HG3 0.00 0.08 0.10 -0.04 2.03 2.17 3hgwC1 PRO 4 HD2 0.00 0.06 0.22 -0.04 3.68 3.92 3hgwC1 PRO 4 HD3 0.00 0.19 0.23 -0.04 3.65 4.03 3hgwC1 GLU 5 H 0.00 0.06 -0.27 -0.55 8.60 7.84 3hgwC1 GLU 5 HA -0.00 0.14 0.43 -0.75 4.29 4.10 3hgwC1 GLU 5 HB2 -0.00 -0.05 0.03 -0.04 2.09 2.02 3hgwC1 GLU 5 HB3 -0.00 0.05 0.00 -0.04 1.99 2.00 3hgwC1 GLU 5 HG2 0.00 0.03 0.01 -0.04 2.34 2.34 3hgwC1 GLU 5 HG3 0.00 0.04 -0.01 -0.04 2.34 2.33 3hgwC1 ASP 6 H -0.00 0.06 -0.30 -0.55 8.40 7.61 3hgwC1 ASP 6 HA -0.00 0.16 0.53 -0.75 4.63 4.56 3hgwC1 ASP 6 HB2 -0.00 -0.05 0.04 -0.04 2.71 2.66 3hgwC1 ASP 6 HB3 -0.00 0.01 0.11 -0.04 2.70 2.78 3hgwC1 CYS 7 H -0.00 0.24 -0.59 -0.55 8.50 7.60 3hgwC1 CYS 7 HA -0.00 -0.03 0.54 -0.75 4.58 4.34 3hgwC1 CYS 7 HB2 -0.00 0.23 0.08 -0.04 2.97 3.23 3hgwC1 CYS 7 HB3 -0.00 -0.14 -0.02 -0.04 2.97 2.76 3hgwC1 THR 8 H -0.00 0.06 0.21 -0.55 8.28 8.00 3hgwC1 THR 8 HA -0.00 0.25 0.65 -0.75 4.39 4.53 3hgwC1 THR 8 HB -0.00 0.00 0.14 -0.04 4.32 4.42 3hgwC1 THR 8 HG23 -0.00 0.05 0.01 -0.04 1.22 1.23 3hgwC1 GLY 9 H -0.00 0.16 0.01 -0.55 8.43 8.05 3hgwC1 GLY 9 HA2 -0.00 0.18 0.39 -0.51 4.01 4.08 3hgwC1 GLY 9 HA3 -0.00 0.07 0.38 -0.51 4.01 3.94 3hgwC1 LEU 10 H -0.00 0.25 0.17 -0.55 8.37 8.24 3hgwC1 LEU 10 HA -0.00 0.11 0.36 -0.75 4.35 4.06 3hgwC1 LEU 10 HB2 -0.00 0.01 0.14 -0.04 1.64 1.75 3hgwC1 LEU 10 HB3 -0.00 0.05 0.06 -0.04 1.64 1.70 3hgwC1 LEU 10 HG -0.00 -0.02 0.08 -0.04 1.64 1.66 3hgwC1 LEU 10 HD13 -0.00 0.02 0.03 -0.04 0.93 0.94 3hgwC1 LEU 10 HD23 -0.00 0.02 0.02 -0.04 0.89 0.88 3hgwC1 ALA 11 H -0.00 0.09 -0.18 -0.55 8.40 7.77 3hgwC1 ALA 11 HA -0.00 0.11 0.46 -0.75 4.34 4.16 3hgwC1 ALA 11 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 3hgwC1 ASP 12 H -0.00 0.09 -0.19 -0.55 8.40 7.75 3hgwC1 ASP 12 HA -0.00 0.12 0.52 -0.75 4.63 4.52 3hgwC1 ASP 12 HB2 -0.00 -0.01 0.21 -0.04 2.71 2.87 3hgwC1 ASP 12 HB3 -0.00 0.13 0.00 -0.04 2.70 2.79 3hgwC1 ILE 13 H -0.00 0.30 -0.13 -0.55 8.25 7.88 3hgwC1 ILE 13 HA -0.00 0.09 0.42 -0.75 4.18 3.93 3hgwC1 ILE 13 HB -0.00 0.07 0.19 -0.04 1.89 2.11 3hgwC1 ILE 13 HG12 -0.00 0.08 -0.00 -0.04 1.49 1.53 3hgwC1 ILE 13 HG13 -0.00 -0.02 -0.05 -0.04 1.21 1.09 3hgwC1 ILE 13 HG23 -0.00 -0.00 -0.10 -0.04 0.93 0.78 3hgwC1 ILE 13 HD13 -0.00 0.02 0.00 -0.04 0.88 0.87 3hgwC1 ARG 14 H -0.00 0.57 -0.11 -0.55 8.46 8.37 3hgwC1 ARG 14 HA -0.00 -0.01 0.40 -0.75 4.34 3.98 3hgwC1 ARG 14 HB2 -0.00 0.08 0.16 -0.04 1.90 2.10 3hgwC1 ARG 14 HB3 -0.00 -0.03 0.04 -0.04 1.80 1.77 3hgwC1 ARG 14 HG2 -0.00 -0.03 0.03 -0.04 1.67 1.63 3hgwC1 ARG 14 HG3 -0.00 -0.02 0.07 -0.04 1.67 1.68 3hgwC1 ARG 14 HD2 -0.00 -0.03 -0.19 -0.04 3.22 2.96 3hgwC1 ARG 14 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 3hgwC1 GLU 15 H -0.00 0.43 -0.20 -0.55 8.60 8.28 3hgwC1 GLU 15 HA -0.00 0.00 0.47 -0.75 4.29 4.01 3hgwC1 GLU 15 HB2 -0.00 0.01 0.16 -0.04 2.09 2.22 3hgwC1 GLU 15 HB3 -0.00 0.15 0.19 -0.04 1.99 2.29 3hgwC1 GLU 15 HG2 -0.00 0.02 -0.16 -0.04 2.34 2.16 3hgwC1 GLU 15 HG3 -0.00 -0.05 0.05 -0.04 2.34 2.29 3hgwC1 ALA 16 H -0.00 0.45 -0.14 -0.55 8.40 8.16 3hgwC1 ALA 16 HA 0.00 0.04 0.44 -0.75 4.34 4.06 3hgwC1 ALA 16 HB3 0.00 0.06 0.12 -0.04 1.41 1.55 3hgwC1 ILE 17 H 0.00 0.62 0.03 -0.55 8.25 8.35 3hgwC1 ILE 17 HA 0.00 0.01 0.48 -0.75 4.18 3.91 3hgwC1 ILE 17 HB 0.00 0.06 0.12 -0.04 1.89 2.02 3hgwC1 ILE 17 HG12 0.00 -0.03 0.05 -0.04 1.49 1.46 3hgwC1 ILE 17 HG13 0.00 0.08 0.07 -0.04 1.21 1.31 3hgwC1 ILE 17 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.79 3hgwC1 ILE 17 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.79 3hgwC1 ASP 18 H 0.00 0.65 -0.14 -0.55 8.40 8.36 3hgwC1 ASP 18 HA -0.00 -0.00 0.52 -0.75 4.63 4.39 3hgwC1 ASP 18 HB2 -0.00 0.18 0.17 -0.04 2.71 3.02 3hgwC1 ASP 18 HB3 -0.00 -0.07 0.03 -0.04 2.70 2.62 3hgwC1 ARG 19 H 0.00 0.44 -0.22 -0.55 8.46 8.14 3hgwC1 ARG 19 HA 0.00 0.02 0.53 -0.75 4.34 4.13 3hgwC1 ARG 19 HB2 0.00 0.13 0.16 -0.04 1.90 2.15 3hgwC1 ARG 19 HB3 0.00 0.12 0.15 -0.04 1.80 2.02 3hgwC1 ARG 19 HG2 0.00 0.01 0.03 -0.04 1.67 1.67 3hgwC1 ARG 19 HG3 0.00 0.00 -0.03 -0.04 1.67 1.60 3hgwC1 ARG 19 HD2 0.00 -0.04 0.04 -0.04 3.22 3.18 3hgwC1 ARG 19 HD3 0.00 -0.05 0.25 -0.04 3.22 3.38 3hgwC1 ILE 20 H 0.00 0.58 0.01 -0.55 8.25 8.29 3hgwC1 ILE 20 HA 0.00 0.03 0.47 -0.75 4.18 3.93 3hgwC1 ILE 20 HB 0.01 0.08 0.21 -0.04 1.89 2.14 3hgwC1 ILE 20 HG12 0.00 -0.04 0.05 -0.04 1.49 1.46 3hgwC1 ILE 20 HG13 0.00 0.13 0.09 -0.04 1.21 1.39 3hgwC1 ILE 20 HG23 0.01 -0.01 -0.08 -0.04 0.93 0.80 3hgwC1 ILE 20 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.80 3hgwC1 ASP 21 H 0.00 0.56 -0.17 -0.55 8.40 8.25 3hgwC1 ASP 21 HA 0.00 -0.00 0.34 -0.75 4.63 4.21 3hgwC1 ASP 21 HB2 -0.00 0.13 0.18 -0.04 2.71 2.98 3hgwC1 ASP 21 HB3 -0.00 -0.05 0.03 -0.04 2.70 2.63 3hgwC1 LEU 22 H 0.00 0.48 -0.21 -0.55 8.37 8.09 3hgwC1 LEU 22 HA -0.00 0.02 0.65 -0.75 4.35 4.27 3hgwC1 LEU 22 HB2 0.00 0.05 0.15 -0.04 1.64 1.80 3hgwC1 LEU 22 HB3 0.00 0.09 0.19 -0.04 1.64 1.88 3hgwC1 LEU 22 HG 0.00 -0.02 -0.18 -0.04 1.64 1.40 3hgwC1 LEU 22 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 3hgwC1 LEU 22 HD23 0.00 0.00 -0.00 -0.04 0.89 0.85 3hgwC1 ASP 23 H 0.00 0.68 -0.03 -0.55 8.40 8.51 3hgwC1 ASP 23 HA 0.01 -0.02 0.51 -0.75 4.63 4.37 3hgwC1 ASP 23 HB2 0.00 0.20 0.26 -0.04 2.71 3.13 3hgwC1 ASP 23 HB3 0.00 -0.07 0.03 -0.04 2.70 2.62 3hgwC1 ILE 24 H 0.00 0.59 -0.16 -0.55 8.25 8.13 3hgwC1 ILE 24 HA 0.01 0.00 0.41 -0.75 4.18 3.84 3hgwC1 ILE 24 HB -0.00 0.11 0.16 -0.04 1.89 2.12 3hgwC1 ILE 24 HG12 0.01 -0.05 0.01 -0.04 1.49 1.42 3hgwC1 ILE 24 HG13 0.01 0.16 0.05 -0.04 1.21 1.39 3hgwC1 ILE 24 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 3hgwC1 ILE 24 HD13 0.01 -0.02 -0.07 -0.04 0.88 0.76 3hgwC1 VAL 25 H -0.00 0.55 -0.05 -0.55 8.24 8.19 3hgwC1 VAL 25 HA 0.00 -0.00 0.48 -0.75 4.13 3.86 3hgwC1 VAL 25 HB 0.00 0.09 0.22 -0.04 2.12 2.39 3hgwC1 VAL 25 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 3hgwC1 VAL 25 HG23 -0.02 0.05 0.10 -0.04 0.95 1.04 3hgwC1 GLN 26 H 0.01 0.76 -0.10 -0.55 8.47 8.60 3hgwC1 GLN 26 HA 0.03 -0.00 0.55 -0.75 4.36 4.18 3hgwC1 GLN 26 HB2 0.02 0.11 0.19 -0.04 2.15 2.42 3hgwC1 GLN 26 HB3 0.02 -0.06 0.04 -0.04 2.02 1.99 3hgwC1 GLN 26 HG2 0.01 -0.05 0.04 -0.04 2.40 2.36 3hgwC1 GLN 26 HG3 0.01 0.06 0.05 -0.04 2.39 2.46 3hgwC1 GLN 26 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 3hgwC1 GLN 26 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 3hgwC1 ALA 27 H 0.03 0.70 -0.04 -0.55 8.40 8.54 3hgwC1 ALA 27 HA 0.06 -0.01 0.52 -0.75 4.34 4.15 3hgwC1 ALA 27 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 3hgwC1 LEU 28 H 0.05 0.59 -0.13 -0.55 8.37 8.33 3hgwC1 LEU 28 HA 0.12 -0.01 0.52 -0.75 4.35 4.23 3hgwC1 LEU 28 HB2 0.05 0.15 0.21 -0.04 1.64 2.01 3hgwC1 LEU 28 HB3 0.16 -0.06 0.02 -0.04 1.64 1.72 3hgwC1 LEU 28 HG 0.00 0.08 0.05 -0.04 1.64 1.74 3hgwC1 LEU 28 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.78 3hgwC1 LEU 28 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.81 3hgwC1 GLY 29 H 0.07 0.48 -0.20 -0.55 8.43 8.23 3hgwC1 GLY 29 HA2 0.07 0.01 0.53 -0.51 4.01 4.11 3hgwC1 GLY 29 HA3 0.05 0.07 0.34 -0.51 4.01 3.97 3hgwC1 ARG 30 H 0.08 0.63 0.04 -0.55 8.46 8.66 3hgwC1 ARG 30 HA 0.05 0.01 0.55 -0.75 4.34 4.19 3hgwC1 ARG 30 HB2 0.13 0.12 0.18 -0.04 1.90 2.28 3hgwC1 ARG 30 HB3 0.21 -0.05 0.03 -0.04 1.80 1.96 3hgwC1 ARG 30 HG2 0.04 -0.05 0.06 -0.04 1.67 1.69 3hgwC1 ARG 30 HG3 0.06 0.18 0.09 -0.04 1.67 1.96 3hgwC1 ARG 30 HD2 0.10 -0.03 0.01 -0.04 3.22 3.27 3hgwC1 ARG 30 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.20 3hgwC1 ARG 31 H 0.17 0.57 -0.23 -0.55 8.46 8.42 3hgwC1 ARG 31 HA 0.26 -0.01 0.45 -0.75 4.34 4.28 3hgwC1 ARG 31 HB2 0.10 0.15 0.16 -0.04 1.90 2.27 3hgwC1 ARG 31 HB3 0.24 0.16 0.15 -0.04 1.80 2.30 3hgwC1 ARG 31 HG2 0.06 -0.06 -0.03 -0.04 1.67 1.60 3hgwC1 ARG 31 HG3 0.03 -0.03 0.04 -0.04 1.67 1.67 3hgwC1 ARG 31 HD2 -0.13 0.01 -0.01 -0.04 3.22 3.05 3hgwC1 ARG 31 HD3 -0.86 0.01 -0.04 -0.04 3.22 2.28 3hgwC1 MET 32 H 0.27 0.44 -0.27 -0.55 8.47 8.37 3hgwC1 MET 32 HA 0.20 -0.00 0.56 -0.75 4.52 4.53 3hgwC1 MET 32 HB2 -0.05 0.06 0.15 -0.04 2.15 2.27 3hgwC1 MET 32 HB3 0.02 0.18 0.15 -0.04 2.03 2.34 3hgwC1 MET 32 HG2 -0.10 -0.00 0.01 -0.04 2.63 2.49 3hgwC1 MET 32 HG3 -0.10 -0.02 -0.10 -0.04 2.56 2.30 3hgwC1 MET 32 HE3 -0.60 0.00 -0.01 -0.04 2.10 1.45 3hgwC1 ASP 33 H 0.05 0.37 -0.18 -0.55 8.40 8.09 3hgwC1 ASP 33 HA -0.09 0.02 0.43 -0.75 4.63 4.23 3hgwC1 ASP 33 HB2 -0.16 0.16 0.19 -0.04 2.71 2.86 3hgwC1 ASP 33 HB3 -0.19 -0.04 0.04 -0.04 2.70 2.47 3hgwC1 TYR 34 H 0.15 0.43 -0.19 -0.55 8.29 8.13 3hgwC1 TYR 34 HA 0.02 0.05 0.49 -0.75 4.56 4.37 3hgwC1 TYR 34 HB2 0.05 0.11 0.15 -0.04 3.06 3.33 3hgwC1 TYR 34 HB3 0.04 -0.02 -0.02 -0.04 2.98 2.94 3hgwC1 TYR 34 HD2 0.03 0.09 -0.03 -0.04 7.15 7.20 3hgwC1 TYR 34 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.77 3hgwC1 VAL 35 H 0.20 0.50 -0.05 -0.55 8.24 8.34 3hgwC1 VAL 35 HA 0.12 0.01 0.45 -0.75 4.13 3.96 3hgwC1 VAL 35 HB 0.18 0.07 0.22 -0.04 2.12 2.55 3hgwC1 VAL 35 HG13 0.11 -0.00 -0.09 -0.04 0.97 0.95 3hgwC1 VAL 35 HG23 0.27 0.01 0.05 -0.04 0.95 1.24 3hgwC1 LYS 36 H -0.07 0.65 -0.15 -0.55 8.42 8.30 3hgwC1 LYS 36 HA -0.24 -0.01 0.51 -0.75 4.32 3.83 3hgwC1 LYS 36 HB2 -0.28 0.13 0.15 -0.04 1.87 1.83 3hgwC1 LYS 36 HB3 -0.66 -0.04 -0.02 -0.04 1.79 1.04 3hgwC1 LYS 36 HG2 -1.83 -0.05 0.02 -0.04 1.46 -0.45 3hgwC1 LYS 36 HG3 -0.42 -0.02 0.01 -0.04 1.46 0.98 3hgwC1 LYS 36 HD2 -0.25 0.05 -0.12 -0.04 1.69 1.33 3hgwC1 LYS 36 HD3 -0.46 -0.02 -0.03 -0.04 1.68 1.13 3hgwC1 LYS 36 HE2 -0.23 -0.02 -0.02 -0.04 2.99 2.68 3hgwC1 LYS 36 HE3 -0.19 -0.02 -0.04 -0.04 2.99 2.70 3hgwC1 ALA 37 H -0.03 0.50 -0.16 -0.55 8.40 8.16 3hgwC1 ALA 37 HA 0.04 -0.01 0.45 -0.75 4.34 4.07 3hgwC1 ALA 37 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 3hgwC1 ALA 38 H 0.08 0.43 -0.29 -0.55 8.40 8.08 3hgwC1 ALA 38 HA 0.09 -0.01 0.45 -0.75 4.34 4.11 3hgwC1 ALA 38 HB3 0.09 0.02 0.09 -0.04 1.41 1.57 3hgwC1 SER 39 H 0.13 0.29 -0.43 -0.55 8.46 7.90 3hgwC1 SER 39 HA 0.24 0.01 0.32 -0.75 4.49 4.31 3hgwC1 SER 39 HB2 0.26 -0.01 0.11 -0.04 3.95 4.27 3hgwC1 SER 39 HB3 0.35 0.20 0.12 -0.04 3.93 4.56 3hgwC1 VAL 54 HA -0.07 0.00 0.23 -0.75 4.13 3.54 3hgwC1 VAL 54 HB 0.02 -0.02 0.04 -0.04 2.12 2.12 3hgwC1 VAL 54 HG13 -0.10 0.01 -0.02 -0.04 0.97 0.81 3hgwC1 VAL 54 HG23 0.00 0.02 0.04 -0.04 0.95 0.97 3hgwC1 ALA 55 H -0.01 0.24 0.12 -0.55 8.40 8.21 3hgwC1 ALA 55 HA -0.03 0.05 0.44 -0.75 4.34 4.04 3hgwC1 ALA 55 HB3 -0.02 0.02 0.10 -0.04 1.41 1.48 3hgwC1 ALA 56 H -0.04 0.16 -0.23 -0.55 8.40 7.74 3hgwC1 ALA 56 HA -0.07 0.16 0.71 -0.75 4.34 4.39 3hgwC1 ALA 56 HB3 -0.04 0.02 0.04 -0.04 1.41 1.38 3hgwC1 MET 57 H -0.09 0.25 -0.29 -0.55 8.47 7.80 3hgwC1 MET 57 HA -0.17 0.14 0.60 -0.75 4.52 4.33 3hgwC1 MET 57 HB2 -0.10 0.07 0.10 -0.04 2.15 2.18 3hgwC1 MET 57 HB3 -0.14 -0.02 0.02 -0.04 2.03 1.85 3hgwC1 MET 57 HG2 -0.07 0.02 -0.06 -0.04 2.63 2.48 3hgwC1 MET 57 HG3 -0.06 -0.04 -0.05 -0.04 2.56 2.37 3hgwC1 MET 57 HE3 -0.04 -0.00 -0.01 -0.04 2.10 2.01 3hgwC1 LEU 58 H -0.12 0.55 0.04 -0.55 8.37 8.29 3hgwC1 LEU 58 HA -0.20 0.03 0.44 -0.75 4.35 3.86 3hgwC1 LEU 58 HB2 -0.08 0.11 0.08 -0.04 1.64 1.71 3hgwC1 LEU 58 HB3 -0.07 -0.07 -0.02 -0.04 1.64 1.43 3hgwC1 LEU 58 HG -0.07 0.12 0.01 -0.04 1.64 1.66 3hgwC1 LEU 58 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 3hgwC1 LEU 58 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 3hgwC1 PRO 59 HA -0.14 0.03 0.46 -0.51 4.44 4.28 3hgwC1 PRO 59 HB2 -0.15 0.07 -0.05 -0.04 2.28 2.11 3hgwC1 PRO 59 HB3 -0.10 0.02 0.06 -0.04 2.02 1.95 3hgwC1 PRO 59 HG2 -0.09 0.13 0.09 -0.04 2.03 2.13 3hgwC1 PRO 59 HG3 -0.08 -0.00 0.07 -0.04 2.03 1.97 3hgwC1 PRO 59 HD2 -0.14 0.12 -0.46 -0.04 3.68 3.15 3hgwC1 PRO 59 HD3 -0.10 0.11 0.04 -0.04 3.65 3.65 3hgwC1 GLU 60 H -0.33 0.27 -0.38 -0.55 8.60 7.62 3hgwC1 GLU 60 HA -0.54 0.05 0.44 -0.75 4.29 3.49 3hgwC1 GLU 60 HB2 -0.42 0.11 0.11 -0.04 2.09 1.84 3hgwC1 GLU 60 HB3 -1.02 0.07 0.04 -0.04 1.99 1.04 3hgwC1 GLU 60 HG2 -0.63 -0.03 -0.01 -0.04 2.34 1.63 3hgwC1 GLU 60 HG3 -0.28 -0.02 0.05 -0.04 2.34 2.04 3hgwC1 ARG 61 H -0.64 0.36 -0.15 -0.55 8.46 7.47 3hgwC1 ARG 61 HA -0.87 0.04 0.36 -0.75 4.34 3.12 3hgwC1 ARG 61 HB2 -0.45 0.08 0.15 -0.04 1.90 1.63 3hgwC1 ARG 61 HB3 -0.44 -0.03 -0.04 -0.04 1.80 1.25 3hgwC1 ARG 61 HG2 -1.12 -0.02 0.01 -0.04 1.67 0.50 3hgwC1 ARG 61 HG3 -0.95 -0.03 -0.01 -0.04 1.67 0.64 3hgwC1 ARG 61 HD2 -0.45 0.21 -0.07 -0.04 3.22 2.86 3hgwC1 ARG 61 HD3 -0.83 -0.06 -0.03 -0.04 3.22 2.25 3hgwC1 ALA 62 H -0.27 0.58 -0.14 -0.55 8.40 8.02 3hgwC1 ALA 62 HA -0.04 0.01 0.53 -0.75 4.34 4.09 3hgwC1 ALA 62 HB3 -0.08 0.01 0.06 -0.04 1.41 1.36 3hgwC1 ARG 63 H -0.26 0.47 -0.25 -0.55 8.46 7.86 3hgwC1 ARG 63 HA -0.03 0.01 0.54 -0.75 4.34 4.10 3hgwC1 ARG 63 HB2 -0.13 0.04 0.14 -0.04 1.90 1.90 3hgwC1 ARG 63 HB3 -0.28 0.20 0.21 -0.04 1.80 1.88 3hgwC1 ARG 63 HG2 0.07 0.00 -0.15 -0.04 1.67 1.55 3hgwC1 ARG 63 HG3 0.00 -0.05 0.04 -0.04 1.67 1.63 3hgwC1 ARG 63 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 3hgwC1 ARG 63 HD3 -0.04 -0.02 0.01 -0.04 3.22 3.13 3hgwC1 TRP 64 H -0.26 0.48 -0.06 -0.55 7.97 7.58 3hgwC1 TRP 64 HA -0.02 0.03 0.42 -0.75 4.62 4.29 3hgwC1 TRP 64 HB2 -0.07 0.10 0.09 -0.04 3.23 3.30 3hgwC1 TRP 64 HB3 -0.03 -0.02 -0.00 -0.04 3.23 3.13 3hgwC1 TRP 64 HD1 -0.04 -0.05 -0.04 -0.04 7.22 7.04 3hgwC1 TRP 64 HE1 -0.06 -0.03 -0.01 -0.04 10.20 10.06 3hgwC1 TRP 64 HE3 -0.24 0.01 -0.02 -0.04 7.59 7.29 3hgwC1 TRP 64 HZ2 -0.08 -0.00 -0.03 -0.04 7.44 7.28 3hgwC1 TRP 64 HZ3 -0.31 -0.01 -0.04 -0.04 7.13 6.74 3hgwC1 TRP 64 HH2 -0.14 0.00 -0.03 -0.04 7.19 6.98 3hgwC1 ALA 65 H 0.12 0.40 -0.35 -0.55 8.40 8.03 3hgwC1 ALA 65 HA 0.15 0.03 0.37 -0.75 4.34 4.12 3hgwC1 ALA 65 HB3 0.10 0.03 -0.01 -0.04 1.41 1.49 3hgwC1 GLU 66 H 0.06 0.46 -0.03 -0.55 8.60 8.55 3hgwC1 GLU 66 HA 0.05 0.06 0.47 -0.75 4.29 4.11 3hgwC1 GLU 66 HB2 0.03 0.09 0.24 -0.04 2.09 2.40 3hgwC1 GLU 66 HB3 0.04 0.12 0.13 -0.04 1.99 2.24 3hgwC1 GLU 66 HG2 0.03 0.01 -0.01 -0.04 2.34 2.32 3hgwC1 GLU 66 HG3 0.03 -0.05 0.09 -0.04 2.34 2.37 3hgwC1 GLU 67 H 0.09 0.51 -0.26 -0.55 8.60 8.40 3hgwC1 GLU 67 HA 0.05 -0.00 0.41 -0.75 4.29 3.99 3hgwC1 GLU 67 HB2 0.11 0.06 0.11 -0.04 2.09 2.34 3hgwC1 GLU 67 HB3 0.12 0.14 0.10 -0.04 1.99 2.32 3hgwC1 GLU 67 HG2 0.04 0.00 -0.00 -0.04 2.34 2.34 3hgwC1 GLU 67 HG3 0.05 -0.04 0.07 -0.04 2.34 2.37 3hgwC1 ASN 68 H 0.08 0.36 -0.44 -0.55 8.53 7.99 3hgwC1 ASN 68 HA 0.04 0.12 0.79 -0.75 4.76 4.96 3hgwC1 ASN 68 HB2 0.09 0.11 0.16 -0.04 2.88 3.19 3hgwC1 ASN 68 HB3 0.06 -0.09 0.17 -0.04 2.79 2.89 3hgwC1 ASN 68 HD21 -0.00 -0.10 -0.04 -0.04 7.03 6.85 3hgwC1 ASN 68 HD22 0.10 0.58 0.07 -0.04 7.74 8.45 3hgwC1 GLY 69 H 0.05 0.41 -0.32 -0.55 8.43 8.02 3hgwC1 GLY 69 HA2 0.03 0.02 0.29 -0.51 4.01 3.84 3hgwC1 GLY 69 HA3 0.03 0.02 0.38 -0.51 4.01 3.93 3hgwC1 LEU 70 H 0.07 0.59 -0.09 -0.55 8.37 8.39 3hgwC1 LEU 70 HA 0.06 0.15 0.84 -0.75 4.35 4.65 3hgwC1 LEU 70 HB2 0.12 -0.03 -0.10 -0.04 1.64 1.59 3hgwC1 LEU 70 HB3 0.15 -0.06 -0.05 -0.04 1.64 1.64 3hgwC1 LEU 70 HG 0.08 0.19 -0.27 -0.04 1.64 1.59 3hgwC1 LEU 70 HD13 0.13 -0.02 -0.04 -0.04 0.93 0.95 3hgwC1 LEU 70 HD23 0.08 0.01 -0.07 -0.04 0.89 0.86 3hgwC1 ASP 71 H 0.08 0.15 0.10 -0.55 8.40 8.19 3hgwC1 ASP 71 HA 0.06 0.07 0.51 -0.75 4.63 4.52 3hgwC1 ASP 71 HB2 0.05 0.10 0.14 -0.04 2.71 2.96 3hgwC1 ASP 71 HB3 0.15 -0.06 0.16 -0.04 2.70 2.90 3hgwC1 ALA 72 H 0.06 0.19 0.22 -0.55 8.40 8.32 3hgwC1 ALA 72 HA 0.06 0.08 0.42 -0.75 4.34 4.15 3hgwC1 ALA 72 HB3 0.02 0.02 0.17 -0.04 1.41 1.58 3hgwC1 PRO 73 HA 0.03 0.07 0.40 -0.51 4.44 4.43 3hgwC1 PRO 73 HB2 0.07 0.04 -0.01 -0.04 2.28 2.34 3hgwC1 PRO 73 HB3 0.04 0.07 0.06 -0.04 2.02 2.15 3hgwC1 PRO 73 HG2 0.04 0.09 0.05 -0.04 2.03 2.17 3hgwC1 PRO 73 HG3 0.03 0.08 0.06 -0.04 2.03 2.16 3hgwC1 PRO 73 HD2 0.06 0.04 0.03 -0.04 3.68 3.78 3hgwC1 PRO 73 HD3 0.04 0.12 0.19 -0.04 3.65 3.96 3hgwC1 PHE 74 H 0.20 0.13 -0.29 -0.55 8.34 7.83 3hgwC1 PHE 74 HA 0.02 0.08 0.53 -0.75 4.62 4.49 3hgwC1 PHE 74 HB2 0.02 -0.00 0.08 -0.04 3.15 3.20 3hgwC1 PHE 74 HB3 0.02 0.09 0.08 -0.04 3.06 3.22 3hgwC1 PHE 74 HD2 0.02 0.01 -0.03 -0.04 7.28 7.24 3hgwC1 PHE 74 HE2 -0.00 0.02 -0.03 -0.04 7.38 7.33 3hgwC1 PHE 74 HZ -0.02 0.02 -0.03 -0.04 7.32 7.26 3hgwC1 VAL 75 H 0.11 0.48 -0.13 -0.55 8.24 8.15 3hgwC1 VAL 75 HA -0.26 0.03 0.44 -0.75 4.13 3.59 3hgwC1 VAL 75 HB 0.11 0.11 0.11 -0.04 2.12 2.40 3hgwC1 VAL 75 HG13 0.27 -0.01 -0.07 -0.04 0.97 1.11 3hgwC1 VAL 75 HG23 0.18 0.02 -0.03 -0.04 0.95 1.08 3hgwC1 GLU 76 H 0.02 0.58 -0.09 -0.55 8.60 8.56 3hgwC1 GLU 76 HA 0.06 0.02 0.49 -0.75 4.29 4.10 3hgwC1 GLU 76 HB2 0.01 0.14 0.09 -0.04 2.09 2.28 3hgwC1 GLU 76 HB3 0.00 -0.05 -0.02 -0.04 1.99 1.88 3hgwC1 GLU 76 HG2 -0.03 -0.01 -0.02 -0.04 2.34 2.24 3hgwC1 GLU 76 HG3 0.00 0.24 -0.12 -0.04 2.34 2.43 3hgwC1 GLY 77 H -0.06 0.45 -0.26 -0.55 8.43 8.02 3hgwC1 GLY 77 HA2 -0.01 0.00 0.52 -0.51 4.01 4.01 3hgwC1 GLY 77 HA3 -0.08 0.10 0.33 -0.51 4.01 3.86 3hgwC1 LEU 78 H -0.34 0.45 -0.11 -0.55 8.37 7.82 3hgwC1 LEU 78 HA -0.25 0.03 0.46 -0.75 4.35 3.83 3hgwC1 LEU 78 HB2 -0.40 0.17 0.17 -0.04 1.64 1.54 3hgwC1 LEU 78 HB3 -0.45 -0.03 0.03 -0.04 1.64 1.15 3hgwC1 LEU 78 HG -1.15 0.17 0.05 -0.04 1.64 0.67 3hgwC1 LEU 78 HD13 -0.28 -0.01 -0.01 -0.04 0.93 0.59 3hgwC1 LEU 78 HD23 -0.28 -0.01 -0.00 -0.04 0.89 0.55 3hgwC1 PHE 79 H 0.01 0.46 -0.19 -0.55 8.34 8.06 3hgwC1 PHE 79 HA -0.08 0.05 0.62 -0.75 4.62 4.46 3hgwC1 PHE 79 HB2 -0.08 0.08 0.13 -0.04 3.15 3.24 3hgwC1 PHE 79 HB3 -0.09 -0.04 0.01 -0.04 3.06 2.90 3hgwC1 PHE 79 HD2 -0.06 0.09 0.01 -0.04 7.28 7.28 3hgwC1 PHE 79 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 3hgwC1 PHE 79 HZ 0.06 0.01 -0.03 -0.04 7.32 7.32 3hgwC1 ALA 80 H 0.03 0.69 -0.06 -0.55 8.40 8.52 3hgwC1 ALA 80 HA -0.10 -0.01 0.54 -0.75 4.34 4.02 3hgwC1 ALA 80 HB3 0.09 0.02 0.11 -0.04 1.41 1.59 3hgwC1 GLN 81 H 0.02 0.50 -0.20 -0.55 8.47 8.24 3hgwC1 GLN 81 HA 0.16 -0.00 0.42 -0.75 4.36 4.18 3hgwC1 GLN 81 HB2 0.02 0.01 0.13 -0.04 2.15 2.27 3hgwC1 GLN 81 HB3 -0.06 0.22 0.21 -0.04 2.02 2.35 3hgwC1 GLN 81 HG2 -0.02 0.01 -0.18 -0.04 2.40 2.16 3hgwC1 GLN 81 HG3 0.05 -0.05 -0.00 -0.04 2.39 2.34 3hgwC1 GLN 81 HE21 -0.05 -0.02 -0.01 -0.04 6.97 6.85 3hgwC1 GLN 81 HE22 -0.07 -0.02 -0.02 -0.04 7.69 7.55 3hgwC1 ILE 82 H -0.05 0.48 -0.09 -0.55 8.25 8.04 3hgwC1 ILE 82 HA 0.13 0.02 0.47 -0.75 4.18 4.05 3hgwC1 ILE 82 HB -0.13 0.03 0.21 -0.04 1.89 1.97 3hgwC1 ILE 82 HG12 -0.12 -0.05 0.04 -0.04 1.49 1.32 3hgwC1 ILE 82 HG13 -0.22 0.19 0.12 -0.04 1.21 1.27 3hgwC1 ILE 82 HG23 -0.33 -0.01 -0.11 -0.04 0.93 0.44 3hgwC1 ILE 82 HD13 -0.52 -0.02 -0.04 -0.04 0.88 0.25 3hgwC1 ILE 83 H 0.00 0.78 -0.00 -0.55 8.25 8.48 3hgwC1 ILE 83 HA 0.01 -0.00 0.33 -0.75 4.18 3.77 3hgwC1 ILE 83 HB -0.19 0.09 0.20 -0.04 1.89 1.94 3hgwC1 ILE 83 HG12 -0.02 -0.03 0.04 -0.04 1.49 1.45 3hgwC1 ILE 83 HG13 0.06 -0.00 0.10 -0.04 1.21 1.32 3hgwC1 ILE 83 HG23 -0.10 -0.02 -0.06 -0.04 0.93 0.71 3hgwC1 ILE 83 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.72 3hgwC1 HIS 84 H -0.08 0.60 -0.12 -0.55 8.41 8.27 3hgwC1 HIS 84 HA 0.08 -0.00 0.56 -0.75 4.63 4.51 3hgwC1 HIS 84 HB2 0.12 0.13 0.13 -0.04 3.26 3.60 3hgwC1 HIS 84 HB3 0.07 -0.06 0.05 -0.04 3.20 3.22 3hgwC1 HIS 84 HD2 0.04 -0.03 0.03 -0.04 6.97 6.96 3hgwC1 HIS 84 HE1 0.02 -0.05 0.01 -0.04 7.75 7.69 3hgwC1 TRP 85 H 0.42 0.53 -0.14 -0.55 7.97 8.23 3hgwC1 TRP 85 HA 0.10 -0.01 0.49 -0.75 4.62 4.45 3hgwC1 TRP 85 HB2 0.12 0.06 0.17 -0.04 3.23 3.53 3hgwC1 TRP 85 HB3 0.28 0.11 0.22 -0.04 3.23 3.79 3hgwC1 TRP 85 HD1 -0.25 0.02 -0.22 -0.04 7.22 6.73 3hgwC1 TRP 85 HE1 -0.13 -0.00 -0.04 -0.04 10.20 9.99 3hgwC1 TRP 85 HE3 0.05 0.02 0.03 -0.04 7.59 7.64 3hgwC1 TRP 85 HZ2 -0.02 0.00 -0.01 -0.04 7.44 7.37 3hgwC1 TRP 85 HZ3 0.02 -0.01 0.00 -0.04 7.13 7.10 3hgwC1 TRP 85 HH2 0.01 -0.00 -0.00 -0.04 7.19 7.15 3hgwC1 TYR 86 H 0.62 0.66 -0.03 -0.55 8.29 8.98 3hgwC1 TYR 86 HA 0.14 -0.00 0.39 -0.75 4.56 4.33 3hgwC1 TYR 86 HB2 0.12 0.11 0.13 -0.04 3.06 3.38 3hgwC1 TYR 86 HB3 0.10 -0.03 0.02 -0.04 2.98 3.03 3hgwC1 TYR 86 HD2 0.23 0.07 0.02 -0.04 7.15 7.42 3hgwC1 TYR 86 HE2 0.07 -0.04 -0.12 -0.04 6.85 6.72 3hgwC1 THR 87 H 0.18 0.63 -0.08 -0.55 8.28 8.46 3hgwC1 THR 87 HA 0.08 0.03 0.58 -0.75 4.39 4.32 3hgwC1 THR 87 HB 0.12 0.09 0.22 -0.04 4.32 4.70 3hgwC1 THR 87 HG23 0.05 -0.02 -0.11 -0.04 1.22 1.10 3hgwC1 ALA 88 H -0.01 0.62 -0.07 -0.55 8.40 8.40 3hgwC1 ALA 88 HA -0.06 -0.01 0.44 -0.75 4.34 3.95 3hgwC1 ALA 88 HB3 -0.20 0.02 0.14 -0.04 1.41 1.33 3hgwC1 GLU 89 H -0.22 0.57 -0.14 -0.55 8.60 8.26 3hgwC1 GLU 89 HA -0.17 -0.00 0.56 -0.75 4.29 3.93 3hgwC1 GLU 89 HB2 -0.41 0.06 0.11 -0.04 2.09 1.80 3hgwC1 GLU 89 HB3 -0.15 0.10 0.14 -0.04 1.99 2.04 3hgwC1 GLU 89 HG2 -0.09 -0.00 -0.01 -0.04 2.34 2.20 3hgwC1 GLU 89 HG3 -0.06 -0.01 -0.13 -0.04 2.34 2.10 3hgwC1 GLN 90 H 0.01 0.60 -0.12 -0.55 8.47 8.41 3hgwC1 GLN 90 HA 0.12 0.01 0.45 -0.75 4.36 4.18 3hgwC1 GLN 90 HB2 0.08 0.12 0.17 -0.04 2.15 2.47 3hgwC1 GLN 90 HB3 0.06 0.09 0.14 -0.04 2.02 2.27 3hgwC1 GLN 90 HG2 0.16 -0.09 -0.06 -0.04 2.40 2.38 3hgwC1 GLN 90 HG3 0.12 0.07 0.02 -0.04 2.39 2.56 3hgwC1 GLN 90 HE21 0.08 -0.05 0.01 -0.04 6.97 6.97 3hgwC1 GLN 90 HE22 0.10 0.32 0.06 -0.04 7.69 8.13 3hgwC1 ILE 91 H 0.03 0.47 -0.19 -0.55 8.25 8.00 3hgwC1 ILE 91 HA 0.07 0.02 0.50 -0.75 4.18 4.01 3hgwC1 ILE 91 HB -0.01 0.15 0.17 -0.04 1.89 2.15 3hgwC1 ILE 91 HG12 -0.06 -0.05 0.03 -0.04 1.49 1.37 3hgwC1 ILE 91 HG13 -0.01 0.11 0.06 -0.04 1.21 1.33 3hgwC1 ILE 91 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.78 3hgwC1 ILE 91 HD13 -0.03 -0.02 -0.03 -0.04 0.88 0.76 3hgwC1 LYS 92 H 0.02 0.52 -0.08 -0.55 8.42 8.32 3hgwC1 LYS 92 HA 0.05 -0.02 0.47 -0.75 4.32 4.06 3hgwC1 LYS 92 HB2 -0.00 0.13 0.23 -0.04 1.87 2.19 3hgwC1 LYS 92 HB3 0.01 -0.05 0.02 -0.04 1.79 1.72 3hgwC1 LYS 92 HG2 -0.03 -0.07 0.06 -0.04 1.46 1.38 3hgwC1 LYS 92 HG3 -0.08 0.23 0.11 -0.04 1.46 1.67 3hgwC1 LYS 92 HD2 -0.14 0.00 0.01 -0.04 1.69 1.52 3hgwC1 LYS 92 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.57 3hgwC1 LYS 92 HE2 -0.08 -0.03 -0.00 -0.04 2.99 2.84 3hgwC1 LYS 92 HE3 -0.18 0.02 -0.03 -0.04 2.99 2.75 3hgwC1 TYR 93 H 0.20 0.73 -0.11 -0.55 8.29 8.55 3hgwC1 TYR 93 HA 0.02 -0.02 0.36 -0.75 4.56 4.17 3hgwC1 TYR 93 HB2 0.02 0.04 0.10 -0.04 3.06 3.18 3hgwC1 TYR 93 HB3 0.07 0.10 0.17 -0.04 2.98 3.28 3hgwC1 TYR 93 HD2 0.04 0.01 -0.04 -0.04 7.15 7.11 3hgwC1 TYR 93 HE2 0.00 0.03 -0.02 -0.04 6.85 6.83 3hgwC1 TRP 94 H 0.36 0.65 -0.12 -0.55 7.97 8.31 3hgwC1 TRP 94 HA -0.03 0.04 0.43 -0.75 4.62 4.30 3hgwC1 TRP 94 HB2 0.06 0.15 0.16 -0.04 3.23 3.56 3hgwC1 TRP 94 HB3 0.01 0.06 0.16 -0.04 3.23 3.42 3hgwC1 TRP 94 HD1 0.04 0.05 0.03 -0.04 7.22 7.31 3hgwC1 TRP 94 HE1 0.01 0.06 0.01 -0.04 10.20 10.23 3hgwC1 TRP 94 HE3 -0.02 0.07 -0.32 -0.04 7.59 7.29 3hgwC1 TRP 94 HZ2 -0.00 0.03 -0.00 -0.04 7.44 7.43 3hgwC1 TRP 94 HZ3 -0.01 -0.02 -0.03 -0.04 7.13 7.02 3hgwC1 TRP 94 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.13 3hgwC1 ARG 95 H 0.32 0.56 -0.09 -0.55 8.46 8.70 3hgwC1 ARG 95 HA 0.17 -0.11 0.47 -0.75 4.34 4.12 3hgwC1 ARG 95 HB2 0.22 0.05 0.14 -0.04 1.90 2.27 3hgwC1 ARG 95 HB3 0.09 0.15 0.13 -0.04 1.80 2.13 3hgwC1 ARG 95 HG2 0.04 -0.02 -0.07 -0.04 1.67 1.58 3hgwC1 ARG 95 HG3 0.13 -0.08 0.07 -0.04 1.67 1.75 3hgwC1 ARG 95 HD2 0.07 0.01 0.01 -0.04 3.22 3.27 3hgwC1 ARG 95 HD3 0.04 0.04 -0.01 -0.04 3.22 3.24 3hgwC1 GLN 96 H -0.04 0.58 -0.18 -0.55 8.47 8.29 3hgwC1 GLN 96 HA -0.09 -0.01 0.47 -0.75 4.36 3.99 3hgwC1 GLN 96 HB2 -0.16 0.13 0.16 -0.04 2.15 2.24 3hgwC1 GLN 96 HB3 -0.13 -0.05 0.03 -0.04 2.02 1.82 3hgwC1 GLN 96 HG2 -0.03 -0.07 0.04 -0.04 2.40 2.30 3hgwC1 GLN 96 HG3 -0.01 0.08 0.06 -0.04 2.39 2.47 3hgwC1 GLN 96 HE21 0.03 -0.03 -0.05 -0.04 6.97 6.88 3hgwC1 GLN 96 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 3hgwC1 THR 97 H -0.34 0.40 -0.32 -0.55 8.28 7.48 3hgwC1 THR 97 HA -0.27 0.17 0.91 -0.75 4.39 4.44 3hgwC1 THR 97 HB -0.33 -0.06 0.17 -0.04 4.32 4.06 3hgwC1 THR 97 HG23 -0.68 0.01 -0.06 -0.04 1.22 0.45 3hgwC1 ARG 98 H -0.42 0.32 -0.22 -0.55 8.46 7.58 3hgwC1 ARG 98 HA -0.36 0.08 0.23 -0.75 4.34 3.54 3hgwC1 ARG 98 HB2 -0.89 0.07 -0.00 -0.04 1.90 1.04 3hgwC1 ARG 98 HB3 -1.82 0.06 0.03 -0.04 1.80 0.03 3hgwC1 ARG 98 HG2 -0.49 -0.05 0.05 -0.04 1.67 1.14 3hgwC1 ARG 98 HG3 -0.33 -0.02 0.08 -0.04 1.67 1.36 3hgwC1 ARG 98 HD2 -0.32 0.03 0.03 -0.04 3.22 2.93 3hgwC1 ARG 98 HD3 -0.52 -0.01 0.01 -0.04 3.22 2.66