============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 1 0.840 13.077 64.231 53.101 -99.200 -91.000 TYR 21 0.840 11.024 57.436 40.325 -99.200 -91.000 TYR 35 0.840 7.806 63.673 30.428 -99.200 -91.000 PHE 61 1.000 22.802 60.243 28.788 -99.200 -91.000 PHE 71 1.000 25.491 68.147 35.228 -99.200 -91.000 TYR 78 0.840 12.565 57.077 44.703 -99.200 -91.000 HIS 88 0.900 13.684 73.638 32.061 -99.200 -91.000 TYR 94 0.840 24.796 66.115 25.933 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awdA1 TYR 1 HA 0.01 -0.12 0.11 -0.75 4.56 3.81 1awdA1 TYR 1 HB2 0.03 0.12 -0.16 -0.04 3.06 3.00 1awdA1 TYR 1 HB3 0.02 -0.05 -0.33 -0.04 2.98 2.58 1awdA1 TYR 1 HD2 0.02 0.06 -0.15 -0.04 7.15 7.03 1awdA1 TYR 1 HE2 0.01 0.03 -0.08 -0.04 6.85 6.77 1awdA1 LYS 2 H 0.17 0.03 0.12 -0.55 8.42 8.18 1awdA1 LYS 2 HA 0.06 0.28 0.90 -0.75 4.32 4.81 1awdA1 LYS 2 HB2 0.05 0.00 0.06 -0.04 1.87 1.95 1awdA1 LYS 2 HB3 0.06 -0.09 0.19 -0.04 1.79 1.91 1awdA1 LYS 2 HG2 0.04 -0.03 -0.30 -0.04 1.46 1.12 1awdA1 LYS 2 HG3 0.03 0.07 -0.05 -0.04 1.46 1.47 1awdA1 LYS 2 HD2 0.02 0.01 -0.07 -0.04 1.69 1.61 1awdA1 LYS 2 HD3 0.03 -0.00 -0.03 -0.04 1.68 1.64 1awdA1 LYS 2 HE2 0.03 -0.05 -0.03 -0.04 2.99 2.91 1awdA1 LYS 2 HE3 0.02 -0.00 -0.08 -0.04 2.99 2.88 1awdA1 VAL 3 H 0.05 0.76 0.35 -0.55 8.24 8.86 1awdA1 VAL 3 HA 0.04 0.26 1.07 -0.75 4.13 4.75 1awdA1 VAL 3 HB 0.05 -0.05 0.05 -0.04 2.12 2.13 1awdA1 VAL 3 HG13 0.04 -0.03 -0.23 -0.04 0.97 0.71 1awdA1 VAL 3 HG23 0.08 0.02 -0.18 -0.04 0.95 0.83 1awdA1 THR 4 H 0.02 0.72 0.40 -0.55 8.28 8.87 1awdA1 THR 4 HA 0.02 0.22 0.93 -0.75 4.39 4.81 1awdA1 THR 4 HB 0.01 -0.07 0.26 -0.04 4.32 4.48 1awdA1 THR 4 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.05 1awdA1 LEU 5 H 0.02 0.85 0.39 -0.55 8.37 9.08 1awdA1 LEU 5 HA 0.03 0.26 0.95 -0.75 4.35 4.84 1awdA1 LEU 5 HB2 0.03 0.01 0.18 -0.04 1.64 1.82 1awdA1 LEU 5 HB3 0.05 -0.04 -0.03 -0.04 1.64 1.58 1awdA1 LEU 5 HG 0.03 0.00 -0.32 -0.04 1.64 1.31 1awdA1 LEU 5 HD13 0.04 -0.00 -0.11 -0.04 0.93 0.81 1awdA1 LEU 5 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.74 1awdA1 LYS 6 H 0.02 0.71 0.35 -0.55 8.42 8.95 1awdA1 LYS 6 HA 0.01 0.09 0.82 -0.75 4.32 4.48 1awdA1 LYS 6 HB2 0.01 -0.05 0.24 -0.04 1.87 2.02 1awdA1 LYS 6 HB3 0.00 0.04 0.03 -0.04 1.79 1.82 1awdA1 LYS 6 HG2 0.00 0.00 -0.09 -0.04 1.46 1.34 1awdA1 LYS 6 HG3 0.01 -0.01 -0.21 -0.04 1.46 1.20 1awdA1 LYS 6 HD2 -0.00 -0.02 -0.13 -0.04 1.69 1.50 1awdA1 LYS 6 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.62 1awdA1 LYS 6 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.90 1awdA1 LYS 6 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.86 1awdA1 THR 7 H 0.00 0.57 0.12 -0.55 8.28 8.43 1awdA1 THR 7 HA 0.01 0.14 0.77 -0.75 4.39 4.56 1awdA1 THR 7 HB 0.01 -0.02 0.08 -0.04 4.32 4.35 1awdA1 THR 7 HG23 0.06 0.03 -0.17 -0.04 1.22 1.10 1awdA1 PRO 8 HA -0.09 0.11 0.39 -0.51 4.44 4.34 1awdA1 PRO 8 HB2 -0.18 0.01 0.03 -0.04 2.28 2.10 1awdA1 PRO 8 HB3 -0.14 0.05 0.08 -0.04 2.02 1.97 1awdA1 PRO 8 HG2 -0.83 0.03 0.09 -0.04 2.03 1.28 1awdA1 PRO 8 HG3 -0.37 0.10 0.08 -0.04 2.03 1.80 1awdA1 PRO 8 HD2 -0.46 0.09 0.18 -0.04 3.68 3.44 1awdA1 PRO 8 HD3 -0.44 0.13 0.16 -0.04 3.65 3.46 1awdA1 SER 9 H -0.07 0.07 -0.22 -0.55 8.46 7.69 1awdA1 SER 9 HA -0.03 0.13 0.59 -0.75 4.49 4.43 1awdA1 SER 9 HB2 -0.01 0.03 0.11 -0.04 3.95 4.03 1awdA1 SER 9 HB3 -0.02 -0.02 0.06 -0.04 3.93 3.91 1awdA1 GLY 10 H -0.02 0.41 -0.38 -0.55 8.43 7.89 1awdA1 GLY 10 HA2 -0.01 -0.00 0.26 -0.51 4.01 3.75 1awdA1 GLY 10 HA3 -0.00 0.20 0.78 -0.51 4.01 4.48 1awdA1 GLU 11 H 0.00 0.11 0.16 -0.55 8.60 8.32 1awdA1 GLU 11 HA 0.01 0.28 1.01 -0.75 4.29 4.84 1awdA1 GLU 11 HB2 0.00 -0.04 0.13 -0.04 2.09 2.14 1awdA1 GLU 11 HB3 0.01 -0.01 0.10 -0.04 1.99 2.04 1awdA1 GLU 11 HG2 0.01 0.04 -0.17 -0.04 2.34 2.17 1awdA1 GLU 11 HG3 0.01 0.00 -0.10 -0.04 2.34 2.21 1awdA1 GLU 12 H 0.02 0.69 0.44 -0.55 8.60 9.20 1awdA1 GLU 12 HA 0.02 0.20 0.94 -0.75 4.29 4.69 1awdA1 GLU 12 HB2 0.03 -0.10 0.06 -0.04 2.09 2.04 1awdA1 GLU 12 HB3 0.02 0.06 -0.02 -0.04 1.99 2.02 1awdA1 GLU 12 HG2 0.02 0.02 -0.39 -0.04 2.34 1.95 1awdA1 GLU 12 HG3 0.03 -0.07 -0.10 -0.04 2.34 2.15 1awdA1 THR 13 H 0.02 0.23 0.17 -0.55 8.28 8.15 1awdA1 THR 13 HA 0.02 0.30 1.13 -0.75 4.39 5.09 1awdA1 THR 13 HB 0.02 -0.01 0.10 -0.04 4.32 4.39 1awdA1 THR 13 HG23 0.02 0.00 -0.12 -0.04 1.22 1.09 1awdA1 ILE 14 H 0.03 0.67 0.36 -0.55 8.25 8.76 1awdA1 ILE 14 HA 0.02 0.17 0.84 -0.75 4.18 4.46 1awdA1 ILE 14 HB 0.03 0.09 0.05 -0.04 1.89 2.01 1awdA1 ILE 14 HG12 0.04 0.06 -0.00 -0.04 1.49 1.55 1awdA1 ILE 14 HG13 0.04 -0.00 -0.39 -0.04 1.21 0.82 1awdA1 ILE 14 HG23 0.03 -0.01 -0.22 -0.04 0.93 0.69 1awdA1 ILE 14 HD13 0.04 -0.03 -0.25 -0.04 0.88 0.60 1awdA1 GLU 15 H 0.02 0.18 0.17 -0.55 8.60 8.43 1awdA1 GLU 15 HA 0.04 0.30 0.96 -0.75 4.29 4.84 1awdA1 GLU 15 HB2 0.02 0.00 0.02 -0.04 2.09 2.08 1awdA1 GLU 15 HB3 0.01 -0.04 0.14 -0.04 1.99 2.07 1awdA1 GLU 15 HG2 -0.00 -0.07 -0.07 -0.04 2.34 2.16 1awdA1 GLU 15 HG3 0.00 0.00 -0.33 -0.04 2.34 1.98 1awdA1 CYS 16 H 0.06 0.92 0.22 -0.55 8.50 9.15 1awdA1 CYS 16 HA 0.04 0.09 0.81 -0.75 4.58 4.77 1awdA1 CYS 16 HB2 0.07 -0.09 -0.22 -0.04 2.97 2.68 1awdA1 CYS 16 HB3 0.10 0.01 0.03 -0.04 2.97 3.07 1awdA1 PRO 17 HA -0.08 0.15 0.48 -0.51 4.44 4.48 1awdA1 PRO 17 HB2 -0.01 -0.13 -0.09 -0.04 2.28 2.00 1awdA1 PRO 17 HB3 -0.05 0.02 0.09 -0.04 2.02 2.04 1awdA1 PRO 17 HG2 -0.01 0.03 0.01 -0.04 2.03 2.02 1awdA1 PRO 17 HG3 -0.02 0.06 0.02 -0.04 2.03 2.05 1awdA1 PRO 17 HD2 0.02 0.06 0.15 -0.04 3.68 3.86 1awdA1 PRO 17 HD3 0.01 0.20 0.02 -0.04 3.65 3.84 1awdA1 GLU 18 H -0.09 0.11 0.19 -0.55 8.60 8.26 1awdA1 GLU 18 HA 0.17 0.32 0.35 -0.75 4.29 4.38 1awdA1 GLU 18 HB2 0.13 0.08 0.16 -0.04 2.09 2.42 1awdA1 GLU 18 HB3 -0.05 0.00 0.14 -0.04 1.99 2.04 1awdA1 GLU 18 HG2 -0.10 0.02 -0.45 -0.04 2.34 1.78 1awdA1 GLU 18 HG3 -0.03 -0.01 -0.03 -0.04 2.34 2.23 1awdA1 ASP 19 H -0.04 -0.02 -0.46 -0.55 8.40 7.33 1awdA1 ASP 19 HA -0.45 0.23 0.83 -0.75 4.63 4.49 1awdA1 ASP 19 HB2 -0.16 0.00 0.14 -0.04 2.71 2.65 1awdA1 ASP 19 HB3 -0.15 -0.01 -0.04 -0.04 2.70 2.46 1awdA1 THR 20 H 0.14 0.61 -0.29 -0.55 8.28 8.19 1awdA1 THR 20 HA 0.00 0.10 0.87 -0.75 4.39 4.61 1awdA1 THR 20 HB 0.06 0.12 0.04 -0.04 4.32 4.50 1awdA1 THR 20 HG23 0.03 0.03 -0.08 -0.04 1.22 1.16 1awdA1 TYR 21 H -0.16 0.09 0.06 -0.55 8.29 7.73 1awdA1 TYR 21 HA -0.20 0.32 0.43 -0.75 4.56 4.35 1awdA1 TYR 21 HB2 -0.09 -0.15 0.09 -0.04 3.06 2.86 1awdA1 TYR 21 HB3 -0.15 -0.02 -0.07 -0.04 2.98 2.70 1awdA1 TYR 21 HD2 -0.50 -0.01 -0.26 -0.04 7.15 6.34 1awdA1 TYR 21 HE2 -0.37 0.02 -0.06 -0.04 6.85 6.40 1awdA1 ILE 22 H 0.07 0.65 0.32 -0.55 8.25 8.73 1awdA1 ILE 22 HA 0.06 0.10 0.32 -0.75 4.18 3.90 1awdA1 ILE 22 HB 0.02 -0.04 0.17 -0.04 1.89 2.00 1awdA1 ILE 22 HG12 0.07 0.02 -0.05 -0.04 1.49 1.49 1awdA1 ILE 22 HG13 0.08 0.19 0.04 -0.04 1.21 1.48 1awdA1 ILE 22 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 1awdA1 ILE 22 HD13 0.04 -0.03 -0.21 -0.04 0.88 0.64 1awdA1 LEU 23 H 0.00 0.44 -0.11 -0.55 8.37 8.16 1awdA1 LEU 23 HA 0.00 0.04 0.32 -0.75 4.35 3.96 1awdA1 LEU 23 HB2 -0.05 -0.11 -0.30 -0.04 1.64 1.14 1awdA1 LEU 23 HB3 -0.07 0.03 -0.03 -0.04 1.64 1.52 1awdA1 LEU 23 HG -0.14 0.06 -0.25 -0.04 1.64 1.26 1awdA1 LEU 23 HD13 0.02 0.03 -0.12 -0.04 0.93 0.82 1awdA1 LEU 23 HD23 -0.25 -0.02 -0.11 -0.04 0.89 0.47 1awdA1 ASP 24 H 0.06 0.13 -0.30 -0.55 8.40 7.74 1awdA1 ASP 24 HA -0.01 0.05 0.41 -0.75 4.63 4.33 1awdA1 ASP 24 HB2 0.07 0.09 0.12 -0.04 2.71 2.95 1awdA1 ASP 24 HB3 0.02 0.03 0.00 -0.04 2.70 2.72 1awdA1 ALA 25 H 0.04 0.54 -0.17 -0.55 8.40 8.27 1awdA1 ALA 25 HA 0.02 0.03 0.49 -0.75 4.34 4.13 1awdA1 ALA 25 HB3 0.04 0.06 0.05 -0.04 1.41 1.52 1awdA1 ALA 26 H 0.03 0.54 -0.21 -0.55 8.40 8.21 1awdA1 ALA 26 HA 0.03 0.04 0.39 -0.75 4.34 4.05 1awdA1 ALA 26 HB3 0.03 0.00 0.02 -0.04 1.41 1.43 1awdA1 GLU 27 H 0.01 0.47 -0.20 -0.55 8.60 8.34 1awdA1 GLU 27 HA 0.03 0.24 0.47 -0.75 4.29 4.27 1awdA1 GLU 27 HB2 -0.01 0.06 0.17 -0.04 2.09 2.28 1awdA1 GLU 27 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 1awdA1 GLU 27 HG2 0.04 0.06 0.05 -0.04 2.34 2.44 1awdA1 GLU 27 HG3 0.00 0.08 0.06 -0.04 2.34 2.43 1awdA1 GLU 28 H 0.01 0.53 -0.09 -0.55 8.60 8.51 1awdA1 GLU 28 HA 0.01 0.01 0.50 -0.75 4.29 4.06 1awdA1 GLU 28 HB2 0.01 0.12 0.17 -0.04 2.09 2.35 1awdA1 GLU 28 HB3 0.01 -0.05 0.08 -0.04 1.99 1.99 1awdA1 GLU 28 HG2 0.01 -0.06 0.06 -0.04 2.34 2.31 1awdA1 GLU 28 HG3 0.01 0.10 0.10 -0.04 2.34 2.50 1awdA1 ALA 29 H 0.02 0.32 -0.50 -0.55 8.40 7.70 1awdA1 ALA 29 HA 0.02 0.08 0.63 -0.75 4.34 4.31 1awdA1 ALA 29 HB3 0.02 -0.01 0.15 -0.04 1.41 1.53 1awdA1 GLY 30 H 0.02 0.49 -0.42 -0.55 8.43 7.97 1awdA1 GLY 30 HA2 0.02 0.02 0.29 -0.51 4.01 3.83 1awdA1 GLY 30 HA3 0.02 0.04 0.50 -0.51 4.01 4.07 1awdA1 LEU 31 H 0.03 0.49 -0.04 -0.55 8.37 8.31 1awdA1 LEU 31 HA 0.04 0.14 0.69 -0.75 4.35 4.46 1awdA1 LEU 31 HB2 0.04 -0.05 -0.12 -0.04 1.64 1.48 1awdA1 LEU 31 HB3 0.05 -0.11 -0.05 -0.04 1.64 1.49 1awdA1 LEU 31 HG 0.03 0.11 -0.13 -0.04 1.64 1.61 1awdA1 LEU 31 HD13 0.04 -0.03 -0.09 -0.04 0.93 0.81 1awdA1 LEU 31 HD23 0.03 0.01 -0.15 -0.04 0.89 0.74 1awdA1 ASP 32 H 0.05 0.15 -0.01 -0.55 8.40 8.05 1awdA1 ASP 32 HA 0.07 0.21 0.80 -0.75 4.63 4.96 1awdA1 ASP 32 HB2 0.05 -0.02 0.14 -0.04 2.71 2.83 1awdA1 ASP 32 HB3 0.05 -0.02 0.11 -0.04 2.70 2.79 1awdA1 LEU 33 H 0.08 0.16 -0.21 -0.55 8.37 7.85 1awdA1 LEU 33 HA 0.06 0.12 0.63 -0.75 4.35 4.41 1awdA1 LEU 33 HB2 0.06 -0.01 -0.01 -0.04 1.64 1.63 1awdA1 LEU 33 HB3 0.02 0.04 0.00 -0.04 1.64 1.66 1awdA1 LEU 33 HG 0.06 -0.01 -0.13 -0.04 1.64 1.52 1awdA1 LEU 33 HD13 0.04 -0.00 -0.09 -0.04 0.93 0.83 1awdA1 LEU 33 HD23 0.12 0.00 -0.08 -0.04 0.89 0.89 1awdA1 PRO 34 HA -0.08 0.11 0.43 -0.51 4.44 4.39 1awdA1 PRO 34 HB2 -0.14 0.07 0.03 -0.04 2.28 2.20 1awdA1 PRO 34 HB3 -0.15 0.05 0.13 -0.04 2.02 2.00 1awdA1 PRO 34 HG2 -0.28 0.02 0.21 -0.04 2.03 1.94 1awdA1 PRO 34 HG3 -0.78 0.01 0.17 -0.04 2.03 1.39 1awdA1 PRO 34 HD2 -0.25 0.01 0.24 -0.04 3.68 3.64 1awdA1 PRO 34 HD3 -0.38 0.20 0.26 -0.04 3.65 3.68 1awdA1 TYR 35 H -0.27 0.38 0.22 -0.55 8.29 8.07 1awdA1 TYR 35 HA -0.07 -0.12 0.25 -0.75 4.56 3.86 1awdA1 TYR 35 HB2 -0.06 -0.29 0.04 -0.04 3.06 2.71 1awdA1 TYR 35 HB3 -0.05 0.16 -0.19 -0.04 2.98 2.85 1awdA1 TYR 35 HD2 -0.03 0.05 -0.27 -0.04 7.15 6.85 1awdA1 TYR 35 HE2 -0.01 0.07 -0.09 -0.04 6.85 6.78 1awdA1 SER 36 H 0.11 -0.17 0.03 -0.55 8.46 7.88 1awdA1 SER 36 HA -0.11 0.31 0.59 -0.75 4.49 4.53 1awdA1 SER 36 HB2 -0.06 -0.27 0.12 -0.04 3.95 3.70 1awdA1 SER 36 HB3 -0.05 0.00 0.06 -0.04 3.93 3.90 1awdA1 CYS 37 H -0.00 -0.04 0.15 -0.55 8.50 8.06 1awdA1 CYS 37 HA 0.02 0.27 0.31 -0.75 4.58 4.43 1awdA1 CYS 37 HB2 -0.01 0.19 0.04 -0.04 2.97 3.15 1awdA1 CYS 37 HB3 -0.03 0.08 0.04 -0.04 2.97 3.02 1awdA1 ARG 38 H 0.05 -0.15 -0.17 -0.55 8.46 7.63 1awdA1 ARG 38 HA -0.07 -0.13 0.24 -0.75 4.34 3.63 1awdA1 ARG 38 HB2 -0.02 0.26 -0.06 -0.04 1.90 2.04 1awdA1 ARG 38 HB3 -0.10 0.07 0.24 -0.04 1.80 1.97 1awdA1 ARG 38 HG2 -0.35 -0.07 -0.02 -0.04 1.67 1.19 1awdA1 ARG 38 HG3 -0.04 -0.01 -0.21 -0.04 1.67 1.37 1awdA1 ARG 38 HD2 -0.34 0.04 -0.08 -0.04 3.22 2.81 1awdA1 ARG 38 HD3 -0.11 0.06 -0.03 -0.04 3.22 3.10 1awdA1 ALA 39 H -0.04 -0.25 -0.36 -0.55 8.40 7.20 1awdA1 ALA 39 HA -0.06 0.35 0.80 -0.75 4.34 4.67 1awdA1 ALA 39 HB3 -0.01 0.05 -0.05 -0.04 1.41 1.35 1awdA1 GLY 40 H -0.07 -0.10 -0.03 -0.55 8.43 7.69 1awdA1 GLY 40 HA2 -0.05 -0.07 0.31 -0.51 4.01 3.70 1awdA1 GLY 40 HA3 -0.04 0.30 0.42 -0.51 4.01 4.18 1awdA1 ALA 41 H -0.02 -0.13 -0.25 -0.55 8.40 7.45 1awdA1 ALA 41 HA 0.11 0.26 0.84 -0.75 4.34 4.79 1awdA1 ALA 41 HB3 0.03 0.05 -0.01 -0.04 1.41 1.44 1awdA1 CYS 42 H -0.13 0.05 -0.06 -0.55 8.50 7.81 1awdA1 CYS 42 HA -0.64 0.34 0.61 -0.75 4.58 4.13 1awdA1 CYS 42 HB2 -0.25 0.12 0.20 -0.04 2.97 3.00 1awdA1 CYS 42 HB3 -0.14 0.15 -0.16 -0.04 2.97 2.78 1awdA1 SER 43 H -0.43 0.23 0.11 -0.55 8.46 7.83 1awdA1 SER 43 HA -0.20 0.19 0.85 -0.75 4.49 4.57 1awdA1 SER 43 HB2 -0.02 0.03 0.15 -0.04 3.95 4.07 1awdA1 SER 43 HB3 -0.22 0.11 -0.10 -0.04 3.93 3.67 1awdA1 SER 44 H -0.15 0.00 -0.02 -0.55 8.46 7.75 1awdA1 SER 44 HA -0.07 0.19 0.24 -0.75 4.49 4.10 1awdA1 SER 44 HB2 -0.06 -0.26 -0.04 -0.04 3.95 3.55 1awdA1 SER 44 HB3 -0.08 0.17 -0.22 -0.04 3.93 3.76 1awdA1 CYS 45 H -0.05 -0.08 -0.32 -0.55 8.50 7.50 1awdA1 CYS 45 HA -0.03 0.50 0.64 -0.75 4.58 4.93 1awdA1 CYS 45 HB2 -0.01 0.07 0.14 -0.04 2.97 3.13 1awdA1 CYS 45 HB3 0.02 -0.06 0.10 -0.04 2.97 2.99 1awdA1 ALA 46 H -0.02 0.37 -0.43 -0.55 8.40 7.78 1awdA1 ALA 46 HA 0.05 0.15 0.43 -0.75 4.34 4.22 1awdA1 ALA 46 HB3 0.07 -0.02 -0.03 -0.04 1.41 1.39 1awdA1 GLY 47 H 0.10 0.62 0.43 -0.55 8.43 9.04 1awdA1 GLY 47 HA2 0.10 0.10 0.71 -0.51 4.01 4.41 1awdA1 GLY 47 HA3 0.06 0.01 0.36 -0.51 4.01 3.93 1awdA1 LYS 48 H 0.01 0.65 0.29 -0.55 8.42 8.81 1awdA1 LYS 48 HA -0.16 0.27 0.90 -0.75 4.32 4.58 1awdA1 LYS 48 HB2 -0.22 -0.05 -0.11 -0.04 1.87 1.45 1awdA1 LYS 48 HB3 -0.12 -0.08 0.06 -0.04 1.79 1.61 1awdA1 LYS 48 HG2 -0.22 0.09 -0.18 -0.04 1.46 1.11 1awdA1 LYS 48 HG3 -0.48 0.01 -0.19 -0.04 1.46 0.77 1awdA1 LYS 48 HD2 -0.81 -0.07 -0.10 -0.04 1.69 0.66 1awdA1 LYS 48 HD3 -0.24 -0.07 -0.06 -0.04 1.68 1.27 1awdA1 LYS 48 HE2 -0.24 0.07 0.05 -0.04 2.99 2.82 1awdA1 LYS 48 HE3 -0.54 0.15 -0.00 -0.04 2.99 2.56 1awdA1 VAL 49 H -0.08 0.83 0.24 -0.55 8.24 8.68 1awdA1 VAL 49 HA -0.03 0.07 0.70 -0.75 4.13 4.12 1awdA1 VAL 49 HB -0.04 0.05 0.14 -0.04 2.12 2.23 1awdA1 VAL 49 HG13 -0.02 0.01 -0.27 -0.04 0.97 0.65 1awdA1 VAL 49 HG23 -0.01 -0.02 -0.12 -0.04 0.95 0.77 1awdA1 GLU 50 H -0.03 0.60 0.43 -0.55 8.60 9.06 1awdA1 GLU 50 HA -0.05 0.20 0.91 -0.75 4.29 4.60 1awdA1 GLU 50 HB2 -0.02 -0.03 0.03 -0.04 2.09 2.04 1awdA1 GLU 50 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.96 1awdA1 GLU 50 HG2 -0.05 0.05 -0.10 -0.04 2.34 2.21 1awdA1 GLU 50 HG3 -0.03 0.01 -0.05 -0.04 2.34 2.23 1awdA1 SER 51 H -0.02 0.33 0.28 -0.55 8.46 8.49 1awdA1 SER 51 HA -0.02 0.12 0.59 -0.75 4.49 4.42 1awdA1 SER 51 HB2 -0.02 0.12 -0.13 -0.04 3.95 3.88 1awdA1 SER 51 HB3 -0.02 -0.14 0.01 -0.04 3.93 3.74 1awdA1 GLY 52 H -0.03 0.10 0.14 -0.55 8.43 8.10 1awdA1 GLY 52 HA2 -0.05 -0.01 0.37 -0.51 4.01 3.81 1awdA1 GLY 52 HA3 -0.05 0.36 0.76 -0.51 4.01 4.57 1awdA1 GLU 53 H -0.08 0.21 0.13 -0.55 8.60 8.31 1awdA1 GLU 53 HA -0.02 0.22 0.90 -0.75 4.29 4.63 1awdA1 GLU 53 HB2 -0.05 -0.03 -0.07 -0.04 2.09 1.90 1awdA1 GLU 53 HB3 -0.02 0.08 0.00 -0.04 1.99 2.01 1awdA1 GLU 53 HG2 -0.04 -0.13 -0.56 -0.04 2.34 1.57 1awdA1 GLU 53 HG3 -0.03 0.00 -0.11 -0.04 2.34 2.17 1awdA1 VAL 54 H 0.01 0.25 0.17 -0.55 8.24 8.12 1awdA1 VAL 54 HA 0.04 0.24 1.01 -0.75 4.13 4.67 1awdA1 VAL 54 HB 0.05 0.01 -0.10 -0.04 2.12 2.04 1awdA1 VAL 54 HG13 0.02 -0.01 -0.33 -0.04 0.97 0.61 1awdA1 VAL 54 HG23 0.02 -0.03 -0.19 -0.04 0.95 0.71 1awdA1 ASP 55 H 0.13 0.73 0.25 -0.55 8.40 8.97 1awdA1 ASP 55 HA 0.08 0.19 0.92 -0.75 4.63 5.06 1awdA1 ASP 55 HB2 0.10 0.07 0.02 -0.04 2.71 2.87 1awdA1 ASP 55 HB3 0.25 0.03 0.17 -0.04 2.70 3.11 1awdA1 GLN 56 H 0.06 0.24 0.01 -0.55 8.47 8.23 1awdA1 GLN 56 HA 0.01 0.45 0.97 -0.75 4.36 5.03 1awdA1 GLN 56 HB2 -0.01 -0.08 0.10 -0.04 2.15 2.12 1awdA1 GLN 56 HB3 0.00 -0.02 -0.13 -0.04 2.02 1.84 1awdA1 GLN 56 HG2 0.03 0.06 -0.06 -0.04 2.40 2.39 1awdA1 GLN 56 HG3 0.03 0.06 -0.02 -0.04 2.39 2.42 1awdA1 GLN 56 HE21 0.06 0.43 0.19 -0.04 6.97 7.61 1awdA1 GLN 56 HE22 0.04 0.05 -0.02 -0.04 7.69 7.72 1awdA1 SER 57 H 0.10 0.15 -0.09 -0.55 8.46 8.07 1awdA1 SER 57 HA 0.04 0.08 0.29 -0.75 4.49 4.15 1awdA1 SER 57 HB2 0.10 0.00 0.05 -0.04 3.95 4.06 1awdA1 SER 57 HB3 0.06 0.06 0.02 -0.04 3.93 4.02 1awdA1 ASP 58 H 0.06 0.08 -0.22 -0.55 8.40 7.77 1awdA1 ASP 58 HA 0.04 0.13 0.55 -0.75 4.63 4.60 1awdA1 ASP 58 HB2 0.08 -0.03 0.06 -0.04 2.71 2.78 1awdA1 ASP 58 HB3 -0.00 -0.03 -0.01 -0.04 2.70 2.62 1awdA1 GLN 59 H 0.00 0.43 -0.28 -0.55 8.47 8.08 1awdA1 GLN 59 HA -0.01 -0.09 0.58 -0.75 4.36 4.09 1awdA1 GLN 59 HB2 0.02 -0.22 0.15 -0.04 2.15 2.06 1awdA1 GLN 59 HB3 -0.01 0.02 0.15 -0.04 2.02 2.14 1awdA1 GLN 59 HG2 0.03 -0.09 -0.00 -0.04 2.40 2.30 1awdA1 GLN 59 HG3 0.02 0.16 -0.04 -0.04 2.39 2.48 1awdA1 GLN 59 HE21 0.01 0.38 -0.20 -0.04 6.97 7.11 1awdA1 GLN 59 HE22 0.02 0.02 -0.18 -0.04 7.69 7.52 1awdA1 SER 60 H 0.06 0.54 0.44 -0.55 8.46 8.95 1awdA1 SER 60 HA 0.02 0.24 0.90 -0.75 4.49 4.90 1awdA1 SER 60 HB2 0.03 -0.04 0.13 -0.04 3.95 4.02 1awdA1 SER 60 HB3 0.03 0.12 -0.15 -0.04 3.93 3.89 1awdA1 PHE 61 H 0.17 0.05 0.25 -0.55 8.34 8.26 1awdA1 PHE 61 HA -0.01 0.20 0.67 -0.75 4.62 4.72 1awdA1 PHE 61 HB2 -0.01 -0.13 -0.09 -0.04 3.15 2.87 1awdA1 PHE 61 HB3 -0.02 -0.07 0.02 -0.04 3.06 2.95 1awdA1 PHE 61 HD2 -0.03 0.04 -0.26 -0.04 7.28 6.99 1awdA1 PHE 61 HE2 -0.01 0.04 -0.10 -0.04 7.38 7.26 1awdA1 PHE 61 HZ 0.15 0.03 -0.08 -0.04 7.32 7.39 1awdA1 LEU 62 H 0.11 -0.03 -0.02 -0.55 8.37 7.88 1awdA1 LEU 62 HA -0.13 0.06 0.56 -0.75 4.35 4.08 1awdA1 LEU 62 HB2 0.04 0.03 -0.05 -0.04 1.64 1.61 1awdA1 LEU 62 HB3 0.02 0.03 -0.06 -0.04 1.64 1.59 1awdA1 LEU 62 HG 0.14 -0.12 -0.05 -0.04 1.64 1.57 1awdA1 LEU 62 HD13 0.11 0.00 -0.32 -0.04 0.93 0.68 1awdA1 LEU 62 HD23 0.03 0.01 -0.12 -0.04 0.89 0.77 1awdA1 ASP 63 H -0.12 0.05 0.15 -0.55 8.40 7.94 1awdA1 ASP 63 HA -0.07 0.33 0.76 -0.75 4.63 4.90 1awdA1 ASP 63 HB2 -0.06 -0.11 0.21 -0.04 2.71 2.71 1awdA1 ASP 63 HB3 -0.11 0.16 0.10 -0.04 2.70 2.81 1awdA1 ASP 64 H -0.03 0.21 0.14 -0.55 8.40 8.18 1awdA1 ASP 64 HA 0.00 0.14 0.37 -0.75 4.63 4.39 1awdA1 ASP 64 HB2 -0.01 -0.01 0.10 -0.04 2.71 2.75 1awdA1 ASP 64 HB3 0.00 0.06 0.05 -0.04 2.70 2.77 1awdA1 ALA 65 H -0.01 0.07 -0.15 -0.55 8.40 7.76 1awdA1 ALA 65 HA 0.01 0.13 0.43 -0.75 4.34 4.15 1awdA1 ALA 65 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 1awdA1 GLN 66 H -0.00 0.03 -0.23 -0.55 8.47 7.72 1awdA1 GLN 66 HA 0.20 0.13 0.48 -0.75 4.36 4.42 1awdA1 GLN 66 HB2 -0.02 0.00 0.13 -0.04 2.15 2.22 1awdA1 GLN 66 HB3 -0.01 0.02 -0.01 -0.04 2.02 1.97 1awdA1 GLN 66 HG2 -0.18 0.12 0.03 -0.04 2.40 2.33 1awdA1 GLN 66 HG3 -0.07 -0.08 0.03 -0.04 2.39 2.23 1awdA1 GLN 66 HE21 -0.29 0.03 0.04 -0.04 6.97 6.71 1awdA1 GLN 66 HE22 -0.28 0.12 0.06 -0.04 7.69 7.56 1awdA1 MET 67 H 0.05 0.47 -0.17 -0.55 8.47 8.27 1awdA1 MET 67 HA 0.10 0.17 0.42 -0.75 4.52 4.46 1awdA1 MET 67 HB2 0.03 0.03 0.07 -0.04 2.15 2.24 1awdA1 MET 67 HB3 0.04 0.00 -0.03 -0.04 2.03 2.00 1awdA1 MET 67 HG2 0.07 0.09 -0.04 -0.04 2.63 2.71 1awdA1 MET 67 HG3 0.04 -0.02 -0.12 -0.04 2.56 2.42 1awdA1 MET 67 HE3 0.01 0.03 -0.21 -0.04 2.10 1.88 1awdA1 GLY 68 H 0.04 0.45 -0.29 -0.55 8.43 8.08 1awdA1 GLY 68 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 1awdA1 GLY 68 HA3 0.02 0.04 0.30 -0.51 4.01 3.85 1awdA1 LYS 69 H 0.06 0.29 -0.41 -0.55 8.42 7.81 1awdA1 LYS 69 HA -0.02 0.07 0.58 -0.75 4.32 4.20 1awdA1 LYS 69 HB2 0.16 0.06 0.16 -0.04 1.87 2.21 1awdA1 LYS 69 HB3 -0.04 -0.04 0.12 -0.04 1.79 1.78 1awdA1 LYS 69 HG2 0.04 -0.04 0.03 -0.04 1.46 1.45 1awdA1 LYS 69 HG3 0.03 -0.02 -0.04 -0.04 1.46 1.39 1awdA1 LYS 69 HD2 0.05 -0.10 -0.04 -0.04 1.69 1.55 1awdA1 LYS 69 HD3 0.09 0.51 -0.02 -0.04 1.68 2.22 1awdA1 LYS 69 HE2 0.25 -0.03 -0.04 -0.04 2.99 3.14 1awdA1 LYS 69 HE3 0.14 0.02 -0.02 -0.04 2.99 3.09 1awdA1 GLY 70 H -0.01 0.48 -0.37 -0.55 8.43 7.98 1awdA1 GLY 70 HA2 -0.05 0.03 0.30 -0.51 4.01 3.78 1awdA1 GLY 70 HA3 -0.15 0.20 0.71 -0.51 4.01 4.27 1awdA1 PHE 71 H 0.06 0.35 -0.02 -0.55 8.34 8.18 1awdA1 PHE 71 HA 0.00 0.25 0.69 -0.75 4.62 4.81 1awdA1 PHE 71 HB2 -0.00 -0.05 -0.15 -0.04 3.15 2.91 1awdA1 PHE 71 HB3 0.01 -0.12 -0.08 -0.04 3.06 2.84 1awdA1 PHE 71 HD2 -0.00 0.06 -0.03 -0.04 7.28 7.26 1awdA1 PHE 71 HE2 -0.01 0.02 -0.11 -0.04 7.38 7.24 1awdA1 PHE 71 HZ -0.01 0.07 -0.18 -0.04 7.32 7.16 1awdA1 VAL 72 H 0.18 0.58 0.30 -0.55 8.24 8.76 1awdA1 VAL 72 HA 0.07 0.12 0.69 -0.75 4.13 4.25 1awdA1 VAL 72 HB 0.03 0.17 -0.27 -0.04 2.12 2.01 1awdA1 VAL 72 HG13 0.03 0.01 -0.26 -0.04 0.97 0.70 1awdA1 VAL 72 HG23 0.01 -0.03 -0.34 -0.04 0.95 0.55 1awdA1 LEU 73 H 0.02 0.26 0.01 -0.55 8.37 8.11 1awdA1 LEU 73 HA 0.00 0.12 0.70 -0.75 4.35 4.42 1awdA1 LEU 73 HB2 -0.03 0.07 0.15 -0.04 1.64 1.78 1awdA1 LEU 73 HB3 -0.04 -0.17 0.01 -0.04 1.64 1.40 1awdA1 LEU 73 HG 0.06 0.07 -0.06 -0.04 1.64 1.66 1awdA1 LEU 73 HD13 0.06 -0.03 0.04 -0.04 0.93 0.97 1awdA1 LEU 73 HD23 0.03 0.01 -0.12 -0.04 0.89 0.76 1awdA1 THR 74 H -0.01 0.53 -0.03 -0.55 8.28 8.22 1awdA1 THR 74 HA -0.04 0.10 0.19 -0.75 4.39 3.89 1awdA1 THR 74 HB -0.01 -0.05 -0.00 -0.04 4.32 4.22 1awdA1 THR 74 HG23 0.01 0.05 -0.08 -0.04 1.22 1.16 1awdA1 CYS 75 H -0.10 -0.01 -0.38 -0.55 8.50 7.46 1awdA1 CYS 75 HA -0.18 0.10 0.45 -0.75 4.58 4.19 1awdA1 CYS 75 HB2 -0.19 0.16 0.03 -0.04 2.97 2.93 1awdA1 CYS 75 HB3 -0.11 -0.02 0.03 -0.04 2.97 2.83 1awdA1 VAL 76 H -0.28 0.36 -0.31 -0.55 8.24 7.46 1awdA1 VAL 76 HA -1.74 0.27 0.78 -0.75 4.13 2.69 1awdA1 VAL 76 HB -0.31 -0.01 0.06 -0.04 2.12 1.83 1awdA1 VAL 76 HG13 -0.36 0.01 -0.39 -0.04 0.97 0.19 1awdA1 VAL 76 HG23 -0.14 -0.03 -0.13 -0.04 0.95 0.61 1awdA1 ALA 77 H -0.23 0.16 -0.16 -0.55 8.40 7.63 1awdA1 ALA 77 HA -0.07 0.33 1.11 -0.75 4.34 4.96 1awdA1 ALA 77 HB3 -0.02 -0.02 -0.13 -0.04 1.41 1.21 1awdA1 TYR 78 H 0.12 0.66 0.30 -0.55 8.29 8.82 1awdA1 TYR 78 HA 0.12 0.29 0.90 -0.75 4.56 5.12 1awdA1 TYR 78 HB2 0.08 -0.16 0.10 -0.04 3.06 3.04 1awdA1 TYR 78 HB3 0.08 0.35 0.02 -0.04 2.98 3.39 1awdA1 TYR 78 HD2 0.05 0.08 -0.25 -0.04 7.15 6.99 1awdA1 TYR 78 HE2 -0.14 0.00 -0.31 -0.04 6.85 6.36 1awdA1 PRO 79 HA 0.05 0.08 0.74 -0.51 4.44 4.80 1awdA1 PRO 79 HB2 0.10 0.15 0.01 -0.04 2.28 2.50 1awdA1 PRO 79 HB3 0.09 -0.06 0.04 -0.04 2.02 2.05 1awdA1 PRO 79 HG2 0.31 0.07 -0.07 -0.04 2.03 2.30 1awdA1 PRO 79 HG3 0.17 0.03 -0.03 -0.04 2.03 2.16 1awdA1 PRO 79 HD2 0.27 0.24 0.21 -0.04 3.68 4.36 1awdA1 PRO 79 HD3 0.17 0.06 0.16 -0.04 3.65 4.00 1awdA1 THR 80 H -0.05 0.61 0.27 -0.55 8.28 8.56 1awdA1 THR 80 HA 0.07 0.25 0.96 -0.75 4.39 4.92 1awdA1 THR 80 HB -0.00 -0.03 0.13 -0.04 4.32 4.38 1awdA1 THR 80 HG23 0.06 0.00 -0.23 -0.04 1.22 1.01 1awdA1 SER 81 H -0.45 0.35 0.12 -0.55 8.46 7.93 1awdA1 SER 81 HA -1.10 0.07 0.42 -0.75 4.49 3.13 1awdA1 SER 81 HB2 -0.21 -0.04 0.22 -0.04 3.95 3.87 1awdA1 SER 81 HB3 -0.23 0.09 0.01 -0.04 3.93 3.77 1awdA1 ASP 82 H -0.17 0.07 0.16 -0.55 8.40 7.91 1awdA1 ASP 82 HA 0.02 0.19 0.76 -0.75 4.63 4.85 1awdA1 ASP 82 HB2 -0.01 -0.06 0.11 -0.04 2.71 2.70 1awdA1 ASP 82 HB3 0.01 0.09 0.05 -0.04 2.70 2.81 1awdA1 VAL 83 H 0.01 0.56 0.39 -0.55 8.24 8.64 1awdA1 VAL 83 HA -0.03 0.30 0.92 -0.75 4.13 4.57 1awdA1 VAL 83 HB 0.01 -0.05 0.03 -0.04 2.12 2.07 1awdA1 VAL 83 HG13 -0.00 0.00 -0.27 -0.04 0.97 0.66 1awdA1 VAL 83 HG23 -0.04 0.03 -0.23 -0.04 0.95 0.66 1awdA1 THR 84 H -0.01 0.47 0.28 -0.55 8.28 8.47 1awdA1 THR 84 HA 0.01 0.31 1.00 -0.75 4.39 4.96 1awdA1 THR 84 HB -0.01 -0.10 0.14 -0.04 4.32 4.31 1awdA1 THR 84 HG23 -0.00 0.00 -0.13 -0.04 1.22 1.05 1awdA1 ILE 85 H 0.01 0.74 0.32 -0.55 8.25 8.78 1awdA1 ILE 85 HA -0.00 0.28 1.02 -0.75 4.18 4.72 1awdA1 ILE 85 HB 0.02 -0.01 -0.00 -0.04 1.89 1.86 1awdA1 ILE 85 HG12 0.01 0.03 -0.26 -0.04 1.49 1.22 1awdA1 ILE 85 HG13 0.01 -0.03 -0.54 -0.04 1.21 0.60 1awdA1 ILE 85 HG23 0.03 -0.04 -0.39 -0.04 0.93 0.49 1awdA1 ILE 85 HD13 0.02 -0.01 -0.22 -0.04 0.88 0.63 1awdA1 LEU 86 H -0.01 0.71 0.32 -0.55 8.37 8.85 1awdA1 LEU 86 HA 0.02 0.15 0.93 -0.75 4.35 4.69 1awdA1 LEU 86 HB2 -0.00 -0.02 0.14 -0.04 1.64 1.72 1awdA1 LEU 86 HB3 -0.01 -0.03 0.26 -0.04 1.64 1.82 1awdA1 LEU 86 HG 0.04 0.14 -0.13 -0.04 1.64 1.65 1awdA1 LEU 86 HD13 0.01 0.04 0.03 -0.04 0.93 0.98 1awdA1 LEU 86 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 1awdA1 THR 87 H 0.07 0.57 0.23 -0.55 8.28 8.60 1awdA1 THR 87 HA 0.09 0.05 0.56 -0.75 4.39 4.33 1awdA1 THR 87 HB 0.17 -0.07 0.13 -0.04 4.32 4.51 1awdA1 THR 87 HG23 0.08 0.01 -0.11 -0.04 1.22 1.16 1awdA1 HIS 88 H 0.04 0.17 0.20 -0.55 8.41 8.27 1awdA1 HIS 88 HA 0.04 -0.01 0.42 -0.75 4.63 4.32 1awdA1 HIS 88 HB2 0.03 0.22 -0.18 -0.04 3.26 3.29 1awdA1 HIS 88 HB3 0.03 -0.03 0.25 -0.04 3.20 3.41 1awdA1 HIS 88 HD2 0.01 -0.00 0.08 -0.04 6.97 7.01 1awdA1 HIS 88 HE1 0.02 0.01 0.05 -0.04 7.75 7.79 1awdA1 GLN 89 H 0.11 0.52 -0.04 -0.55 8.47 8.51 1awdA1 GLN 89 HA 0.14 0.22 0.81 -0.75 4.36 4.78 1awdA1 GLN 89 HB2 0.22 -0.04 -0.30 -0.04 2.15 1.99 1awdA1 GLN 89 HB3 0.34 -0.03 -0.03 -0.04 2.02 2.26 1awdA1 GLN 89 HG2 0.10 0.15 -0.47 -0.04 2.40 2.14 1awdA1 GLN 89 HG3 0.06 -0.02 -0.14 -0.04 2.39 2.25 1awdA1 GLN 89 HE21 0.07 -0.07 -0.09 -0.04 6.97 6.84 1awdA1 GLN 89 HE22 0.09 0.47 -0.25 -0.04 7.69 7.96 1awdA1 GLU 90 H 0.08 0.16 -0.20 -0.55 8.60 8.09 1awdA1 GLU 90 HA 0.05 0.06 0.32 -0.75 4.29 3.97 1awdA1 GLU 90 HB2 0.03 0.10 0.11 -0.04 2.09 2.29 1awdA1 GLU 90 HB3 0.06 0.00 0.03 -0.04 1.99 2.04 1awdA1 GLU 90 HG2 0.19 0.03 -0.27 -0.04 2.34 2.26 1awdA1 GLU 90 HG3 0.16 -0.04 -0.00 -0.04 2.34 2.41 1awdA1 ALA 91 H 0.10 0.17 -0.26 -0.55 8.40 7.87 1awdA1 ALA 91 HA 0.19 0.03 0.24 -0.75 4.34 4.04 1awdA1 ALA 91 HB3 0.08 0.03 0.02 -0.04 1.41 1.50 1awdA1 ALA 92 H 0.12 0.26 -0.55 -0.55 8.40 7.68 1awdA1 ALA 92 HA 0.10 0.08 0.26 -0.75 4.34 4.03 1awdA1 ALA 92 HB3 0.28 0.03 0.04 -0.04 1.41 1.72 1awdA1 LEU 93 H -0.10 0.39 -0.47 -0.55 8.37 7.64 1awdA1 LEU 93 HA -0.45 0.08 0.59 -0.75 4.35 3.82 1awdA1 LEU 93 HB2 -0.58 0.20 0.05 -0.04 1.64 1.26 1awdA1 LEU 93 HB3 -0.72 -0.10 0.02 -0.04 1.64 0.80 1awdA1 LEU 93 HG -0.61 0.10 -0.06 -0.04 1.64 1.03 1awdA1 LEU 93 HD13 -0.14 -0.04 -0.02 -0.04 0.93 0.69 1awdA1 LEU 93 HD23 -1.15 -0.01 -0.04 -0.04 0.89 -0.36 1awdA1 TYR 94 H 0.01 0.46 -0.36 -0.55 8.29 7.85 1awdA1 TYR 94 HA -0.02 0.20 0.66 -0.75 4.56 4.66 1awdA1 TYR 94 HB2 -0.00 0.07 0.05 -0.04 3.06 3.14 1awdA1 TYR 94 HB3 0.00 -0.02 0.02 -0.04 2.98 2.94 1awdA1 TYR 94 HD2 0.00 0.07 -0.07 -0.04 7.15 7.11 1awdA1 TYR 94 HE2 0.04 -0.04 -0.07 -0.04 6.85 6.74