============================================================================= 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 8 0.840 -7.047 -12.820 13.621 -99.200 -91.000 TYR 22 0.840 -18.609 -18.640 19.949 -99.200 -91.000 TYR 44 0.840 -10.051 -29.120 19.903 -99.200 -91.000 HIS 47 0.900 -5.262 -22.678 24.218 -99.200 -91.000 HIS 86 0.900 -9.545 -53.113 27.945 -99.200 -91.000 PHE 87 1.000 -1.489 -53.978 29.592 -99.200 -91.000 HIS 93 0.900 -3.203 -38.301 27.985 -99.200 -91.000 TYR 100 0.840 -4.978 -54.943 33.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2aw2B1 PRO 2 HA -0.00 -0.01 0.16 -0.51 4.44 4.07 2aw2B1 PRO 2 HB2 -0.01 -0.07 0.01 -0.04 2.28 2.18 2aw2B1 PRO 2 HB3 -0.00 -0.01 -0.01 -0.04 2.02 1.95 2aw2B1 PRO 2 HG2 -0.01 -0.02 0.02 -0.04 2.03 1.98 2aw2B1 PRO 2 HG3 -0.01 0.00 0.01 -0.04 2.03 1.99 2aw2B1 PRO 2 HD2 -0.02 0.08 0.00 -0.04 3.68 3.71 2aw2B1 PRO 2 HD3 -0.02 0.04 -0.06 -0.04 3.65 3.57 2aw2B1 SER 3 H -0.01 0.16 -0.02 -0.55 8.46 8.05 2aw2B1 SER 3 HA -0.00 0.12 0.43 -0.75 4.49 4.28 2aw2B1 SER 3 HB2 -0.01 -0.01 0.18 -0.04 3.95 4.07 2aw2B1 SER 3 HB3 -0.00 0.00 0.07 -0.04 3.93 3.96 2aw2B1 CYS 4 H 0.00 0.50 0.10 -0.55 8.50 8.56 2aw2B1 CYS 4 HA -0.00 0.03 0.66 -0.75 4.58 4.51 2aw2B1 CYS 4 HB2 0.02 0.11 -0.07 -0.04 2.97 2.99 2aw2B1 CYS 4 HB3 0.02 -0.00 -0.37 -0.04 2.97 2.57 2aw2B1 LYS 5 H 0.00 0.05 0.08 -0.55 8.42 8.00 2aw2B1 LYS 5 HA 0.01 0.13 0.45 -0.75 4.32 4.15 2aw2B1 LYS 5 HB2 0.01 -0.03 0.05 -0.04 1.87 1.86 2aw2B1 LYS 5 HB3 0.01 -0.09 0.14 -0.04 1.79 1.80 2aw2B1 LYS 5 HG2 0.00 0.03 0.03 -0.04 1.46 1.48 2aw2B1 LYS 5 HG3 0.00 0.04 0.02 -0.04 1.46 1.49 2aw2B1 LYS 5 HD2 -0.00 0.04 0.00 -0.04 1.69 1.69 2aw2B1 LYS 5 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.63 2aw2B1 LYS 5 HE2 0.00 -0.06 0.02 -0.04 2.99 2.91 2aw2B1 LYS 5 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 2aw2B1 GLU 6 H 0.01 0.11 0.15 -0.55 8.60 8.32 2aw2B1 GLU 6 HA 0.01 0.14 0.36 -0.75 4.29 4.05 2aw2B1 GLU 6 HB2 0.00 -0.03 0.17 -0.04 2.09 2.20 2aw2B1 GLU 6 HB3 0.00 -0.01 0.04 -0.04 1.99 1.98 2aw2B1 GLU 6 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.30 2aw2B1 GLU 6 HG3 -0.01 0.05 0.06 -0.04 2.34 2.39 2aw2B1 ASP 7 H 0.02 -0.04 -0.34 -0.55 8.40 7.49 2aw2B1 ASP 7 HA 0.03 0.20 0.60 -0.75 4.63 4.70 2aw2B1 ASP 7 HB2 0.02 0.03 0.12 -0.04 2.71 2.84 2aw2B1 ASP 7 HB3 0.01 -0.02 0.01 -0.04 2.70 2.67 2aw2B1 GLU 8 H 0.04 0.56 -0.36 -0.55 8.60 8.29 2aw2B1 GLU 8 HA 0.10 0.25 0.94 -0.75 4.29 4.83 2aw2B1 GLU 8 HB2 0.02 -0.10 -0.04 -0.04 2.09 1.93 2aw2B1 GLU 8 HB3 0.00 -0.10 -0.02 -0.04 1.99 1.83 2aw2B1 GLU 8 HG2 0.02 0.07 -0.31 -0.04 2.34 2.08 2aw2B1 GLU 8 HG3 0.02 -0.15 -0.41 -0.04 2.34 1.76 2aw2B1 TYR 9 H 0.05 0.54 0.30 -0.55 8.29 8.62 2aw2B1 TYR 9 HA 0.00 0.21 0.80 -0.75 4.56 4.82 2aw2B1 TYR 9 HB2 0.00 0.03 0.04 -0.04 3.06 3.09 2aw2B1 TYR 9 HB3 0.00 -0.03 -0.33 -0.04 2.98 2.59 2aw2B1 TYR 9 HD2 0.00 0.08 -0.24 -0.04 7.15 6.95 2aw2B1 TYR 9 HE2 0.00 0.10 -0.17 -0.04 6.85 6.74 2aw2B1 PRO 10 HA -0.14 0.13 0.33 -0.51 4.44 4.25 2aw2B1 PRO 10 HB2 -0.00 0.01 -0.02 -0.04 2.28 2.22 2aw2B1 PRO 10 HB3 -0.02 0.05 -0.07 -0.04 2.02 1.94 2aw2B1 PRO 10 HG2 0.05 0.01 0.09 -0.04 2.03 2.13 2aw2B1 PRO 10 HG3 0.02 0.08 0.05 -0.04 2.03 2.14 2aw2B1 PRO 10 HD2 0.20 0.09 0.17 -0.04 3.68 4.10 2aw2B1 PRO 10 HD3 0.13 0.14 0.24 -0.04 3.65 4.11 2aw2B1 VAL 11 H -0.19 0.62 0.15 -0.55 8.24 8.27 2aw2B1 VAL 11 HA -0.06 0.05 0.62 -0.75 4.13 3.99 2aw2B1 VAL 11 HB -0.11 0.05 0.01 -0.04 2.12 2.02 2aw2B1 VAL 11 HG13 -0.39 0.02 -0.13 -0.04 0.97 0.43 2aw2B1 VAL 11 HG23 -0.04 -0.03 -0.13 -0.04 0.95 0.70 2aw2B1 GLY 12 H -0.02 0.13 0.08 -0.55 8.43 8.07 2aw2B1 GLY 12 HA2 -0.02 0.02 0.33 -0.51 4.01 3.83 2aw2B1 GLY 12 HA3 -0.03 0.04 0.71 -0.51 4.01 4.22 2aw2B1 SER 13 H -0.03 0.10 0.16 -0.55 8.46 8.15 2aw2B1 SER 13 HA -0.02 0.20 0.75 -0.75 4.49 4.67 2aw2B1 SER 13 HB2 -0.02 0.01 0.13 -0.04 3.95 4.03 2aw2B1 SER 13 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.89 2aw2B1 GLU 14 H -0.05 0.22 -0.09 -0.55 8.60 8.13 2aw2B1 GLU 14 HA -0.04 0.16 0.86 -0.75 4.29 4.52 2aw2B1 GLU 14 HB2 -0.04 -0.06 0.04 -0.04 2.09 1.98 2aw2B1 GLU 14 HB3 -0.05 0.19 -0.03 -0.04 1.99 2.07 2aw2B1 GLU 14 HG2 -0.03 0.02 0.01 -0.04 2.34 2.30 2aw2B1 GLU 14 HG3 -0.03 0.04 0.02 -0.04 2.34 2.33 2aw2B1 CYS 15 H -0.05 0.06 0.05 -0.55 8.50 8.01 2aw2B1 CYS 15 HA -0.13 0.20 0.45 -0.75 4.58 4.35 2aw2B1 CYS 15 HB2 -0.04 -0.01 -0.03 -0.04 2.97 2.84 2aw2B1 CYS 15 HB3 -0.05 -0.09 -0.05 -0.04 2.97 2.74 2aw2B1 CYS 16 H -0.15 0.10 0.20 -0.55 8.50 8.11 2aw2B1 CYS 16 HA -0.07 0.14 0.71 -0.75 4.58 4.60 2aw2B1 CYS 16 HB2 -0.58 0.12 -0.14 -0.04 2.97 2.33 2aw2B1 CYS 16 HB3 -0.18 0.03 -0.12 -0.04 2.97 2.66 2aw2B1 PRO 17 HA 0.07 0.09 0.54 -0.51 4.44 4.63 2aw2B1 PRO 17 HB2 0.05 -0.00 0.10 -0.04 2.28 2.38 2aw2B1 PRO 17 HB3 0.03 0.06 0.12 -0.04 2.02 2.18 2aw2B1 PRO 17 HG2 0.01 -0.08 0.15 -0.04 2.03 2.08 2aw2B1 PRO 17 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 2aw2B1 PRO 17 HD2 0.01 0.05 0.22 -0.04 3.68 3.92 2aw2B1 PRO 17 HD3 -0.01 0.18 0.21 -0.04 3.65 3.98 2aw2B1 LYS 18 H 0.12 0.44 0.33 -0.55 8.42 8.75 2aw2B1 LYS 18 HA 0.06 0.05 0.48 -0.75 4.32 4.15 2aw2B1 LYS 18 HB2 0.04 0.03 -0.01 -0.04 1.87 1.89 2aw2B1 LYS 18 HB3 -0.01 -0.04 -0.13 -0.04 1.79 1.56 2aw2B1 LYS 18 HG2 -0.03 -0.11 -0.43 -0.04 1.46 0.85 2aw2B1 LYS 18 HG3 0.19 -0.04 -0.38 -0.04 1.46 1.19 2aw2B1 LYS 18 HD2 0.05 -0.03 -0.33 -0.04 1.69 1.34 2aw2B1 LYS 18 HD3 0.01 -0.04 -0.53 -0.04 1.68 1.09 2aw2B1 LYS 18 HE2 0.03 -0.15 -0.20 -0.04 2.99 2.63 2aw2B1 LYS 18 HE3 0.10 0.21 -0.40 -0.04 2.99 2.86 2aw2B1 CYS 19 H -0.06 0.57 0.31 -0.55 8.50 8.76 2aw2B1 CYS 19 HA -0.02 0.04 0.59 -0.75 4.58 4.44 2aw2B1 CYS 19 HB2 -0.01 0.09 0.02 -0.04 2.97 3.03 2aw2B1 CYS 19 HB3 0.05 0.00 -0.16 -0.04 2.97 2.81 2aw2B1 SER 20 H -0.06 0.03 0.07 -0.55 8.46 7.95 2aw2B1 SER 20 HA 0.02 0.05 0.34 -0.75 4.49 4.14 2aw2B1 SER 20 HB2 -0.04 0.00 -0.06 -0.04 3.95 3.82 2aw2B1 SER 20 HB3 0.03 0.05 0.09 -0.04 3.93 4.06 2aw2B1 PRO 21 HA 0.06 0.15 0.41 -0.51 4.44 4.55 2aw2B1 PRO 21 HB2 0.06 -0.05 -0.03 -0.04 2.28 2.22 2aw2B1 PRO 21 HB3 0.04 0.12 -0.20 -0.04 2.02 1.94 2aw2B1 PRO 21 HG2 0.07 0.01 0.02 -0.04 2.03 2.09 2aw2B1 PRO 21 HG3 0.08 -0.06 -0.18 -0.04 2.03 1.83 2aw2B1 PRO 21 HD2 0.07 0.06 0.14 -0.04 3.68 3.90 2aw2B1 PRO 21 HD3 0.05 0.06 0.09 -0.04 3.65 3.82 2aw2B1 GLY 22 H 0.03 0.32 0.24 -0.55 8.43 8.47 2aw2B1 GLY 22 HA2 -0.05 0.14 0.25 -0.51 4.01 3.85 2aw2B1 GLY 22 HA3 -0.06 0.03 0.50 -0.51 4.01 3.97 2aw2B1 TYR 23 H 0.14 0.42 -0.17 -0.55 8.29 8.13 2aw2B1 TYR 23 HA -0.02 0.20 0.79 -0.75 4.56 4.77 2aw2B1 TYR 23 HB2 -0.01 0.09 -0.18 -0.04 3.06 2.92 2aw2B1 TYR 23 HB3 -0.01 -0.10 -0.22 -0.04 2.98 2.61 2aw2B1 TYR 23 HD2 -0.00 0.06 -0.54 -0.04 7.15 6.63 2aw2B1 TYR 23 HE2 0.00 0.01 -0.10 -0.04 6.85 6.72 2aw2B1 ARG 24 H 0.07 0.84 0.23 -0.55 8.46 9.04 2aw2B1 ARG 24 HA -0.01 0.17 0.84 -0.75 4.34 4.59 2aw2B1 ARG 24 HB2 -0.03 0.05 -0.16 -0.04 1.90 1.72 2aw2B1 ARG 24 HB3 -0.03 -0.11 -0.23 -0.04 1.80 1.39 2aw2B1 ARG 24 HG2 0.01 0.12 -0.12 -0.04 1.67 1.64 2aw2B1 ARG 24 HG3 0.01 0.10 -0.48 -0.04 1.67 1.26 2aw2B1 ARG 24 HD2 -0.02 -0.05 -0.31 -0.04 3.22 2.80 2aw2B1 ARG 24 HD3 -0.03 -0.06 -0.13 -0.04 3.22 2.96 2aw2B1 VAL 25 H -0.03 0.79 0.23 -0.55 8.24 8.67 2aw2B1 VAL 25 HA 0.02 0.07 0.47 -0.75 4.13 3.93 2aw2B1 VAL 25 HB -0.01 -0.03 -0.22 -0.04 2.12 1.82 2aw2B1 VAL 25 HG13 0.09 0.00 -0.32 -0.04 0.97 0.71 2aw2B1 VAL 25 HG23 -0.13 0.01 -0.13 -0.04 0.95 0.66 2aw2B1 LYS 26 H 0.03 0.63 0.40 -0.55 8.42 8.94 2aw2B1 LYS 26 HA 0.02 0.16 0.80 -0.75 4.32 4.54 2aw2B1 LYS 26 HB2 0.03 0.00 -0.14 -0.04 1.87 1.72 2aw2B1 LYS 26 HB3 0.03 0.00 -0.09 -0.04 1.79 1.69 2aw2B1 LYS 26 HG2 0.02 -0.03 -0.14 -0.04 1.46 1.27 2aw2B1 LYS 26 HG3 0.02 0.00 -0.02 -0.04 1.46 1.42 2aw2B1 LYS 26 HD2 0.03 0.01 -0.11 -0.04 1.69 1.57 2aw2B1 LYS 26 HD3 0.02 -0.01 -0.15 -0.04 1.68 1.51 2aw2B1 LYS 26 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 2aw2B1 LYS 26 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.91 2aw2B1 GLU 27 H 0.03 0.43 0.26 -0.55 8.60 8.77 2aw2B1 GLU 27 HA 0.03 0.13 0.65 -0.75 4.29 4.34 2aw2B1 GLU 27 HB2 0.02 0.05 -0.14 -0.04 2.09 1.98 2aw2B1 GLU 27 HB3 0.02 -0.09 0.05 -0.04 1.99 1.93 2aw2B1 GLU 27 HG2 0.02 0.17 -0.18 -0.04 2.34 2.30 2aw2B1 GLU 27 HG3 0.01 -0.00 0.06 -0.04 2.34 2.37 2aw2B1 ALA 28 H 0.03 0.15 0.09 -0.55 8.40 8.12 2aw2B1 ALA 28 HA 0.07 0.02 0.52 -0.75 4.34 4.20 2aw2B1 ALA 28 HB3 0.03 0.02 0.05 -0.04 1.41 1.46 2aw2B1 CYS 29 H 0.03 0.04 0.10 -0.55 8.50 8.12 2aw2B1 CYS 29 HA 0.00 0.13 0.19 -0.75 4.58 4.14 2aw2B1 CYS 29 HB2 -0.03 0.17 -0.08 -0.04 2.97 2.99 2aw2B1 CYS 29 HB3 -0.00 -0.08 0.04 -0.04 2.97 2.89 2aw2B1 GLY 30 H -0.01 0.23 0.16 -0.55 8.43 8.27 2aw2B1 GLY 30 HA2 -0.02 0.23 0.59 -0.51 4.01 4.30 2aw2B1 GLY 30 HA3 -0.01 -0.07 0.44 -0.51 4.01 3.86 2aw2B1 GLU 31 H -0.01 0.14 0.16 -0.55 8.60 8.34 2aw2B1 GLU 31 HA -0.02 0.13 0.41 -0.75 4.29 4.06 2aw2B1 GLU 31 HB2 -0.01 0.01 0.14 -0.04 2.09 2.19 2aw2B1 GLU 31 HB3 -0.01 -0.05 0.11 -0.04 1.99 2.00 2aw2B1 GLU 31 HG2 -0.01 -0.01 -0.00 -0.04 2.34 2.27 2aw2B1 GLU 31 HG3 -0.01 0.03 -0.18 -0.04 2.34 2.14 2aw2B1 LEU 32 H -0.01 -0.09 -0.19 -0.55 8.37 7.54 2aw2B1 LEU 32 HA -0.01 0.24 0.82 -0.75 4.35 4.65 2aw2B1 LEU 32 HB2 -0.01 -0.08 -0.01 -0.04 1.64 1.50 2aw2B1 LEU 32 HB3 -0.00 0.01 -0.07 -0.04 1.64 1.53 2aw2B1 LEU 32 HG -0.01 0.03 -0.03 -0.04 1.64 1.59 2aw2B1 LEU 32 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 2aw2B1 LEU 32 HD23 -0.00 0.01 0.08 -0.04 0.89 0.94 2aw2B1 THR 33 H -0.01 -0.07 -0.12 -0.55 8.28 7.54 2aw2B1 THR 33 HA -0.00 0.19 0.81 -0.75 4.39 4.64 2aw2B1 THR 33 HB -0.00 0.04 0.03 -0.04 4.32 4.35 2aw2B1 THR 33 HG23 -0.00 -0.05 0.02 -0.04 1.22 1.15 2aw2B1 GLY 34 H -0.00 0.09 0.13 -0.55 8.43 8.11 2aw2B1 GLY 34 HA2 0.00 0.16 0.62 -0.51 4.01 4.29 2aw2B1 GLY 34 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 2aw2B1 THR 35 H 0.02 0.16 0.17 -0.55 8.28 8.07 2aw2B1 THR 35 HA 0.03 0.04 0.58 -0.75 4.39 4.29 2aw2B1 THR 35 HB 0.05 0.00 0.07 -0.04 4.32 4.40 2aw2B1 THR 35 HG23 0.10 0.01 -0.18 -0.04 1.22 1.12 2aw2B1 VAL 36 H 0.03 0.55 0.27 -0.55 8.24 8.54 2aw2B1 VAL 36 HA 0.00 0.10 0.73 -0.75 4.13 4.22 2aw2B1 VAL 36 HB 0.02 -0.12 0.19 -0.04 2.12 2.17 2aw2B1 VAL 36 HG13 0.02 0.02 -0.08 -0.04 0.97 0.88 2aw2B1 VAL 36 HG23 0.01 0.02 -0.05 -0.04 0.95 0.89 2aw2B1 CYS 37 H -0.01 0.19 0.21 -0.55 8.50 8.35 2aw2B1 CYS 37 HA 0.05 0.26 0.92 -0.75 4.58 5.04 2aw2B1 CYS 37 HB2 -0.11 -0.03 -0.03 -0.04 2.97 2.77 2aw2B1 CYS 37 HB3 0.06 -0.00 -0.11 -0.04 2.97 2.88 2aw2B1 GLU 38 H 0.17 0.44 0.23 -0.55 8.60 8.89 2aw2B1 GLU 38 HA 0.16 0.15 0.81 -0.75 4.29 4.65 2aw2B1 GLU 38 HB2 0.05 -0.06 -0.30 -0.04 2.09 1.74 2aw2B1 GLU 38 HB3 0.05 0.02 -0.06 -0.04 1.99 1.95 2aw2B1 GLU 38 HG2 0.02 0.19 -0.17 -0.04 2.34 2.33 2aw2B1 GLU 38 HG3 0.04 -0.04 -0.02 -0.04 2.34 2.28 2aw2B1 PRO 39 HA -0.58 0.20 0.54 -0.51 4.44 4.08 2aw2B1 PRO 39 HB2 -0.10 0.02 -0.05 -0.04 2.28 2.10 2aw2B1 PRO 39 HB3 -0.24 0.04 0.09 -0.04 2.02 1.87 2aw2B1 PRO 39 HG2 -0.01 0.01 0.07 -0.04 2.03 2.05 2aw2B1 PRO 39 HG3 -0.04 0.03 0.08 -0.04 2.03 2.05 2aw2B1 PRO 39 HD2 0.04 0.08 0.19 -0.04 3.68 3.96 2aw2B1 PRO 39 HD3 0.20 0.14 0.21 -0.04 3.65 4.16 2aw2B1 CYS 40 H -0.23 0.49 0.24 -0.55 8.50 8.45 2aw2B1 CYS 40 HA -0.07 0.05 0.47 -0.75 4.58 4.28 2aw2B1 CYS 40 HB2 -0.09 -0.03 0.07 -0.04 2.97 2.88 2aw2B1 CYS 40 HB3 -0.05 0.10 -0.28 -0.04 2.97 2.70 2aw2B1 PRO 41 HA -0.03 0.08 0.39 -0.51 4.44 4.37 2aw2B1 PRO 41 HB2 -0.02 0.08 -0.09 -0.04 2.28 2.21 2aw2B1 PRO 41 HB3 -0.02 -0.00 0.09 -0.04 2.02 2.05 2aw2B1 PRO 41 HG2 -0.02 0.00 0.03 -0.04 2.03 2.00 2aw2B1 PRO 41 HG3 -0.02 0.06 0.05 -0.04 2.03 2.08 2aw2B1 PRO 41 HD2 -0.04 -0.01 0.10 -0.04 3.68 3.69 2aw2B1 PRO 41 HD3 -0.04 0.19 0.19 -0.04 3.65 3.96 2aw2B1 PRO 42 HA -0.02 0.02 0.49 -0.51 4.44 4.42 2aw2B1 PRO 42 HB2 -0.01 0.01 0.04 -0.04 2.28 2.28 2aw2B1 PRO 42 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 2aw2B1 PRO 42 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 2aw2B1 PRO 42 HG3 -0.02 0.04 0.10 -0.04 2.03 2.11 2aw2B1 PRO 42 HD2 -0.02 0.08 0.19 -0.04 3.68 3.89 2aw2B1 PRO 42 HD3 -0.02 0.15 0.18 -0.04 3.65 3.91 2aw2B1 GLY 43 H -0.01 0.13 0.15 -0.55 8.43 8.16 2aw2B1 GLY 43 HA2 0.00 -0.03 0.32 -0.51 4.01 3.79 2aw2B1 GLY 43 HA3 0.00 0.06 0.40 -0.51 4.01 3.96 2aw2B1 THR 44 H 0.01 0.43 -0.27 -0.55 8.28 7.90 2aw2B1 THR 44 HA 0.07 0.15 0.78 -0.75 4.39 4.64 2aw2B1 THR 44 HB -0.04 -0.04 -0.16 -0.04 4.32 4.04 2aw2B1 THR 44 HG23 -0.01 -0.00 -0.32 -0.04 1.22 0.85 2aw2B1 TYR 45 H -0.07 0.65 0.19 -0.55 8.29 8.50 2aw2B1 TYR 45 HA -0.06 0.14 0.63 -0.75 4.56 4.52 2aw2B1 TYR 45 HB2 -0.06 0.08 -0.24 -0.04 3.06 2.80 2aw2B1 TYR 45 HB3 -0.05 0.02 -0.48 -0.04 2.98 2.43 2aw2B1 TYR 45 HD2 -0.06 0.04 -0.54 -0.04 7.15 6.56 2aw2B1 TYR 45 HE2 -0.07 0.09 -0.15 -0.04 6.85 6.68 2aw2B1 ILE 46 H 0.00 0.61 0.29 -0.55 8.25 8.60 2aw2B1 ILE 46 HA -0.43 0.07 0.42 -0.75 4.18 3.49 2aw2B1 ILE 46 HB -0.06 -0.03 0.12 -0.04 1.89 1.88 2aw2B1 ILE 46 HG12 -0.22 -0.00 0.08 -0.04 1.49 1.30 2aw2B1 ILE 46 HG13 -0.13 -0.08 -0.42 -0.04 1.21 0.54 2aw2B1 ILE 46 HG23 -0.11 -0.03 0.04 -0.04 0.93 0.79 2aw2B1 ILE 46 HD13 -0.08 0.06 -0.18 -0.04 0.88 0.64 2aw2B1 ALA 47 H -0.12 0.10 0.11 -0.55 8.40 7.95 2aw2B1 ALA 47 HA -0.01 0.37 0.54 -0.75 4.34 4.49 2aw2B1 ALA 47 HB3 -0.20 -0.02 0.06 -0.04 1.41 1.20 2aw2B1 HIS 48 H -0.05 0.06 -0.03 -0.55 8.41 7.84 2aw2B1 HIS 48 HA 0.02 0.20 0.93 -0.75 4.63 5.03 2aw2B1 HIS 48 HB2 0.00 0.02 -0.02 -0.04 3.26 3.23 2aw2B1 HIS 48 HB3 0.01 0.01 0.15 -0.04 3.20 3.32 2aw2B1 HIS 48 HD2 0.03 0.09 0.01 -0.04 6.97 7.05 2aw2B1 HIS 48 HE1 0.03 -0.01 -0.02 -0.04 7.75 7.71 2aw2B1 LEU 49 H 0.12 0.06 0.13 -0.55 8.37 8.13 2aw2B1 LEU 49 HA 0.04 0.30 0.56 -0.75 4.35 4.49 2aw2B1 LEU 49 HB2 0.04 -0.08 0.15 -0.04 1.64 1.70 2aw2B1 LEU 49 HB3 0.03 0.04 -0.08 -0.04 1.64 1.59 2aw2B1 LEU 49 HG 0.02 0.14 -0.16 -0.04 1.64 1.61 2aw2B1 LEU 49 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 2aw2B1 LEU 49 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 2aw2B1 ASN 50 H -0.02 0.62 0.25 -0.55 8.53 8.83 2aw2B1 ASN 50 HA -0.07 0.13 0.83 -0.75 4.76 4.89 2aw2B1 ASN 50 HB2 -0.09 -0.13 0.03 -0.04 2.88 2.65 2aw2B1 ASN 50 HB3 -0.03 0.07 -0.32 -0.04 2.79 2.47 2aw2B1 ASN 50 HD21 0.02 0.30 -0.02 -0.04 7.03 7.28 2aw2B1 ASN 50 HD22 0.01 0.34 0.00 -0.04 7.74 8.05 2aw2B1 GLY 51 H -0.27 0.21 0.03 -0.55 8.43 7.86 2aw2B1 GLY 51 HA2 -0.75 0.16 0.79 -0.51 4.01 3.70 2aw2B1 GLY 51 HA3 -1.61 0.06 0.33 -0.51 4.01 2.29 2aw2B1 LEU 52 H -0.18 0.18 -0.22 -0.55 8.37 7.61 2aw2B1 LEU 52 HA -0.10 0.16 0.79 -0.75 4.35 4.45 2aw2B1 LEU 52 HB2 -0.09 0.02 0.07 -0.04 1.64 1.59 2aw2B1 LEU 52 HB3 -0.08 0.12 0.05 -0.04 1.64 1.70 2aw2B1 LEU 52 HG -0.10 -0.13 -0.05 -0.04 1.64 1.32 2aw2B1 LEU 52 HD13 -0.09 0.03 0.03 -0.04 0.93 0.86 2aw2B1 LEU 52 HD23 -0.06 0.03 0.00 -0.04 0.89 0.83 2aw2B1 SER 53 H -0.04 0.19 0.16 -0.55 8.46 8.22 2aw2B1 SER 53 HA -0.02 0.27 0.81 -0.75 4.49 4.79 2aw2B1 SER 53 HB2 0.00 0.06 0.18 -0.04 3.95 4.15 2aw2B1 SER 53 HB3 0.01 -0.00 0.04 -0.04 3.93 3.93 2aw2B1 LYS 54 H -0.05 0.11 -0.29 -0.55 8.42 7.64 2aw2B1 LYS 54 HA -0.03 0.09 0.39 -0.75 4.32 4.01 2aw2B1 LYS 54 HB2 -0.02 0.12 -0.08 -0.04 1.87 1.84 2aw2B1 LYS 54 HB3 -0.03 -0.08 -0.04 -0.04 1.79 1.60 2aw2B1 LYS 54 HG2 -0.04 0.13 -0.14 -0.04 1.46 1.38 2aw2B1 LYS 54 HG3 -0.03 -0.05 0.07 -0.04 1.46 1.41 2aw2B1 LYS 54 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 2aw2B1 LYS 54 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.54 2aw2B1 LYS 54 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 2aw2B1 LYS 54 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 2aw2B1 CYS 55 H -0.05 0.13 0.03 -0.55 8.50 8.06 2aw2B1 CYS 55 HA -0.12 0.06 0.37 -0.75 4.58 4.13 2aw2B1 CYS 55 HB2 -0.07 0.02 -0.05 -0.04 2.97 2.83 2aw2B1 CYS 55 HB3 -0.12 0.05 -0.13 -0.04 2.97 2.73 2aw2B1 LEU 56 H -0.32 0.36 0.28 -0.55 8.37 8.15 2aw2B1 LEU 56 HA -0.12 0.07 0.63 -0.75 4.35 4.18 2aw2B1 LEU 56 HB2 -0.77 0.09 0.15 -0.04 1.64 1.08 2aw2B1 LEU 56 HB3 -0.18 0.04 0.07 -0.04 1.64 1.52 2aw2B1 LEU 56 HG -0.15 0.02 0.03 -0.04 1.64 1.50 2aw2B1 LEU 56 HD13 -0.28 -0.02 0.11 -0.04 0.93 0.70 2aw2B1 LEU 56 HD23 -0.07 -0.01 0.04 -0.04 0.89 0.80 2aw2B1 GLN 57 H -0.02 0.07 0.16 -0.55 8.47 8.13 2aw2B1 GLN 57 HA 0.03 0.16 0.54 -0.75 4.36 4.34 2aw2B1 GLN 57 HB2 0.02 -0.07 0.12 -0.04 2.15 2.17 2aw2B1 GLN 57 HB3 0.03 0.12 -0.00 -0.04 2.02 2.13 2aw2B1 GLN 57 HG2 -0.01 -0.02 0.05 -0.04 2.40 2.38 2aw2B1 GLN 57 HG3 0.00 -0.03 0.03 -0.04 2.39 2.35 2aw2B1 GLN 57 HE21 -0.01 0.02 -0.07 -0.04 6.97 6.87 2aw2B1 GLN 57 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.57 2aw2B1 CYS 58 H 0.07 0.54 0.26 -0.55 8.50 8.82 2aw2B1 CYS 58 HA 0.10 -0.04 0.50 -0.75 4.58 4.38 2aw2B1 CYS 58 HB2 0.02 0.03 0.10 -0.04 2.97 3.08 2aw2B1 CYS 58 HB3 -0.02 0.04 0.01 -0.04 2.97 2.95 2aw2B1 GLN 59 H -0.05 0.02 0.20 -0.55 8.47 8.10 2aw2B1 GLN 59 HA -0.00 0.06 0.56 -0.75 4.36 4.22 2aw2B1 GLN 59 HB2 -0.04 0.00 0.16 -0.04 2.15 2.24 2aw2B1 GLN 59 HB3 -0.08 0.04 0.07 -0.04 2.02 2.01 2aw2B1 GLN 59 HG2 -0.05 -0.02 -0.02 -0.04 2.40 2.27 2aw2B1 GLN 59 HG3 -0.04 0.13 -0.14 -0.04 2.39 2.30 2aw2B1 GLN 59 HE21 0.01 -0.01 0.03 -0.04 6.97 6.95 2aw2B1 GLN 59 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.66 2aw2B1 MET 60 H -0.02 0.16 0.17 -0.55 8.47 8.24 2aw2B1 MET 60 HA -0.03 0.14 0.78 -0.75 4.52 4.66 2aw2B1 MET 60 HB2 -0.01 0.05 0.07 -0.04 2.15 2.21 2aw2B1 MET 60 HB3 -0.02 -0.06 -0.07 -0.04 2.03 1.85 2aw2B1 MET 60 HG2 -0.01 -0.02 -0.03 -0.04 2.63 2.52 2aw2B1 MET 60 HG3 -0.02 -0.05 -0.01 -0.04 2.56 2.44 2aw2B1 MET 60 HE3 -0.01 -0.02 -0.01 -0.04 2.10 2.02 2aw2B1 CYS 61 H -0.03 0.19 -0.05 -0.55 8.50 8.06 2aw2B1 CYS 61 HA -0.03 0.22 0.71 -0.75 4.58 4.72 2aw2B1 CYS 61 HB2 -0.04 -0.04 -0.05 -0.04 2.97 2.80 2aw2B1 CYS 61 HB3 -0.04 0.04 -0.35 -0.04 2.97 2.58 2aw2B1 ASP 62 H -0.03 0.22 -0.12 -0.55 8.40 7.92 2aw2B1 ASP 62 HA -0.03 0.12 0.47 -0.75 4.63 4.44 2aw2B1 ASP 62 HB2 -0.02 0.06 0.06 -0.04 2.71 2.76 2aw2B1 ASP 62 HB3 -0.03 0.04 0.11 -0.04 2.70 2.78 2aw2B1 PRO 63 HA -0.07 0.18 0.52 -0.51 4.44 4.55 2aw2B1 PRO 63 HB2 -0.04 -0.01 0.02 -0.04 2.28 2.21 2aw2B1 PRO 63 HB3 -0.05 0.05 0.11 -0.04 2.02 2.10 2aw2B1 PRO 63 HG2 -0.03 0.01 0.12 -0.04 2.03 2.08 2aw2B1 PRO 63 HG3 -0.04 0.13 0.16 -0.04 2.03 2.24 2aw2B1 PRO 63 HD2 -0.03 0.01 0.24 -0.04 3.68 3.87 2aw2B1 PRO 63 HD3 -0.03 0.30 0.37 -0.04 3.65 4.24 2aw2B1 ALA 64 H -0.03 0.12 -0.21 -0.55 8.40 7.72 2aw2B1 ALA 64 HA -0.03 0.10 0.46 -0.75 4.34 4.12 2aw2B1 ALA 64 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 2aw2B1 MET 65 H -0.05 0.34 -0.55 -0.55 8.47 7.67 2aw2B1 MET 65 HA -0.05 0.19 0.81 -0.75 4.52 4.73 2aw2B1 MET 65 HB2 -0.05 0.09 0.07 -0.04 2.15 2.22 2aw2B1 MET 65 HB3 -0.04 0.00 0.25 -0.04 2.03 2.20 2aw2B1 MET 65 HG2 -0.03 -0.07 -0.29 -0.04 2.63 2.20 2aw2B1 MET 65 HG3 -0.03 -0.07 -0.01 -0.04 2.56 2.42 2aw2B1 MET 65 HE3 -0.03 -0.00 0.03 -0.04 2.10 2.06 2aw2B1 GLY 66 H -0.10 0.47 -0.31 -0.55 8.43 7.95 2aw2B1 GLY 66 HA2 -0.31 0.06 0.25 -0.51 4.01 3.51 2aw2B1 GLY 66 HA3 -0.23 0.07 0.30 -0.51 4.01 3.63 2aw2B1 LEU 67 H -0.11 0.18 -0.20 -0.55 8.37 7.69 2aw2B1 LEU 67 HA -0.09 0.22 0.82 -0.75 4.35 4.55 2aw2B1 LEU 67 HB2 -0.06 0.01 -0.37 -0.04 1.64 1.19 2aw2B1 LEU 67 HB3 -0.05 -0.00 -0.27 -0.04 1.64 1.28 2aw2B1 LEU 67 HG -0.06 0.10 -0.49 -0.04 1.64 1.15 2aw2B1 LEU 67 HD13 -0.03 -0.00 -0.18 -0.04 0.93 0.67 2aw2B1 LEU 67 HD23 -0.03 -0.03 -0.46 -0.04 0.89 0.33 2aw2B1 ARG 68 H -0.06 0.51 0.04 -0.55 8.46 8.39 2aw2B1 ARG 68 HA -0.05 0.14 0.70 -0.75 4.34 4.37 2aw2B1 ARG 68 HB2 -0.05 -0.04 -0.12 -0.04 1.90 1.65 2aw2B1 ARG 68 HB3 -0.03 0.07 -0.28 -0.04 1.80 1.52 2aw2B1 ARG 68 HG2 -0.02 0.08 -0.29 -0.04 1.67 1.41 2aw2B1 ARG 68 HG3 -0.03 -0.09 0.02 -0.04 1.67 1.52 2aw2B1 ARG 68 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 2aw2B1 ARG 68 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.11 2aw2B1 ALA 69 H -0.04 0.15 0.01 -0.55 8.40 7.98 2aw2B1 ALA 69 HA -0.05 0.09 0.61 -0.75 4.34 4.24 2aw2B1 ALA 69 HB3 -0.04 0.02 -0.06 -0.04 1.41 1.29 2aw2B1 SER 70 H -0.05 0.37 0.32 -0.55 8.46 8.56 2aw2B1 SER 70 HA -0.02 0.07 0.55 -0.75 4.49 4.33 2aw2B1 SER 70 HB2 -0.01 -0.03 0.06 -0.04 3.95 3.92 2aw2B1 SER 70 HB3 -0.02 -0.05 0.04 -0.04 3.93 3.87 2aw2B1 ARG 71 H -0.06 0.26 -0.03 -0.55 8.46 8.07 2aw2B1 ARG 71 HA -0.04 0.09 0.38 -0.75 4.34 4.01 2aw2B1 ARG 71 HB2 -0.05 0.06 -0.14 -0.04 1.90 1.73 2aw2B1 ARG 71 HB3 -0.08 -0.07 0.04 -0.04 1.80 1.64 2aw2B1 ARG 71 HG2 -0.07 0.23 -0.12 -0.04 1.67 1.67 2aw2B1 ARG 71 HG3 -0.04 -0.05 0.08 -0.04 1.67 1.62 2aw2B1 ARG 71 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.07 2aw2B1 ARG 71 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.11 2aw2B1 ASN 72 H -0.05 0.12 0.03 -0.55 8.53 8.09 2aw2B1 ASN 72 HA -0.06 0.03 0.43 -0.75 4.76 4.41 2aw2B1 ASN 72 HB2 -0.04 -0.02 0.00 -0.04 2.88 2.79 2aw2B1 ASN 72 HB3 -0.04 0.13 -0.01 -0.04 2.79 2.83 2aw2B1 ASN 72 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.96 2aw2B1 ASN 72 HD22 -0.03 -0.00 -0.00 -0.04 7.74 7.67 2aw2B1 CYS 73 H -0.06 0.08 0.13 -0.55 8.50 8.10 2aw2B1 CYS 73 HA -0.14 0.23 0.46 -0.75 4.58 4.37 2aw2B1 CYS 73 HB2 -0.08 -0.03 0.14 -0.04 2.97 2.96 2aw2B1 CYS 73 HB3 -0.04 -0.05 0.07 -0.04 2.97 2.91 2aw2B1 SER 74 H -0.09 0.57 0.23 -0.55 8.46 8.62 2aw2B1 SER 74 HA -0.03 0.17 0.61 -0.75 4.49 4.49 2aw2B1 SER 74 HB2 -0.02 -0.07 0.18 -0.04 3.95 4.00 2aw2B1 SER 74 HB3 -0.03 0.08 -0.02 -0.04 3.93 3.92 2aw2B1 ARG 75 H -0.02 0.14 0.16 -0.55 8.46 8.19 2aw2B1 ARG 75 HA 0.02 0.29 0.54 -0.75 4.34 4.44 2aw2B1 ARG 75 HB2 -0.06 -0.05 0.17 -0.04 1.90 1.91 2aw2B1 ARG 75 HB3 -0.10 0.01 0.21 -0.04 1.80 1.88 2aw2B1 ARG 75 HG2 -0.07 0.20 0.07 -0.04 1.67 1.82 2aw2B1 ARG 75 HG3 -0.05 -0.10 0.11 -0.04 1.67 1.58 2aw2B1 ARG 75 HD2 -0.18 -0.02 0.10 -0.04 3.22 3.08 2aw2B1 ARG 75 HD3 -0.18 0.07 0.11 -0.04 3.22 3.19 2aw2B1 THR 76 H 0.00 -0.01 -0.23 -0.55 8.28 7.49 2aw2B1 THR 76 HA 0.05 0.30 0.71 -0.75 4.39 4.70 2aw2B1 THR 76 HB 0.02 0.05 0.04 -0.04 4.32 4.40 2aw2B1 THR 76 HG23 0.03 -0.00 -0.22 -0.04 1.22 0.98 2aw2B1 GLU 77 H -0.02 0.15 -0.27 -0.55 8.60 7.91 2aw2B1 GLU 77 HA -0.10 0.14 0.84 -0.75 4.29 4.41 2aw2B1 GLU 77 HB2 -0.08 -0.10 -0.01 -0.04 2.09 1.86 2aw2B1 GLU 77 HB3 -0.11 0.18 -0.05 -0.04 1.99 1.97 2aw2B1 GLU 77 HG2 -0.04 0.10 -0.05 -0.04 2.34 2.31 2aw2B1 GLU 77 HG3 -0.03 -0.11 -0.38 -0.04 2.34 1.78 2aw2B1 ASN 78 H -0.42 0.10 0.05 -0.55 8.53 7.71 2aw2B1 ASN 78 HA -0.94 0.06 0.53 -0.75 4.76 3.65 2aw2B1 ASN 78 HB2 -0.84 -0.03 0.05 -0.04 2.88 2.02 2aw2B1 ASN 78 HB3 -0.33 0.03 -0.08 -0.04 2.79 2.37 2aw2B1 ASN 78 HD21 0.01 0.02 0.04 -0.04 7.03 7.06 2aw2B1 ASN 78 HD22 -0.02 -0.03 -0.00 -0.04 7.74 7.65 2aw2B1 ALA 79 H -0.26 0.02 0.15 -0.55 8.40 7.76 2aw2B1 ALA 79 HA -0.13 0.31 0.38 -0.75 4.34 4.14 2aw2B1 ALA 79 HB3 -0.10 -0.02 0.02 -0.04 1.41 1.27 2aw2B1 VAL 80 H -0.12 0.39 0.15 -0.55 8.24 8.11 2aw2B1 VAL 80 HA -0.17 0.17 0.87 -0.75 4.13 4.24 2aw2B1 VAL 80 HB -0.14 -0.06 0.06 -0.04 2.12 1.93 2aw2B1 VAL 80 HG13 -0.40 0.00 -0.19 -0.04 0.97 0.34 2aw2B1 VAL 80 HG23 -0.17 0.04 -0.21 -0.04 0.95 0.57 2aw2B1 CYS 81 H -0.12 0.21 0.07 -0.55 8.50 8.12 2aw2B1 CYS 81 HA -0.06 0.02 0.58 -0.75 4.58 4.37 2aw2B1 CYS 81 HB2 -0.02 0.15 0.11 -0.04 2.97 3.16 2aw2B1 CYS 81 HB3 -0.03 0.04 -0.07 -0.04 2.97 2.87 2aw2B1 GLY 82 H -0.03 0.61 0.38 -0.55 8.43 8.84 2aw2B1 GLY 82 HA2 0.06 0.11 0.68 -0.51 4.01 4.35 2aw2B1 GLY 82 HA3 0.02 0.01 0.37 -0.51 4.01 3.91 2aw2B1 CYS 83 H 0.04 0.09 0.12 -0.55 8.50 8.19 2aw2B1 CYS 83 HA -0.04 0.22 0.63 -0.75 4.58 4.63 2aw2B1 CYS 83 HB2 0.06 -0.03 0.06 -0.04 2.97 3.02 2aw2B1 CYS 83 HB3 0.06 0.12 -0.14 -0.04 2.97 2.96 2aw2B1 SER 84 H -0.16 0.44 0.08 -0.55 8.46 8.27 2aw2B1 SER 84 HA -0.03 0.07 0.37 -0.75 4.49 4.15 2aw2B1 SER 84 HB2 -0.44 0.04 -0.18 -0.04 3.95 3.32 2aw2B1 SER 84 HB3 -0.11 0.01 -0.04 -0.04 3.93 3.75 2aw2B1 PRO 85 HA 0.11 -0.02 0.42 -0.51 4.44 4.45 2aw2B1 PRO 85 HB2 0.09 0.02 0.07 -0.04 2.28 2.42 2aw2B1 PRO 85 HB3 0.07 0.01 0.06 -0.04 2.02 2.13 2aw2B1 PRO 85 HG2 0.04 0.03 0.06 -0.04 2.03 2.11 2aw2B1 PRO 85 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 2aw2B1 PRO 85 HD2 0.01 0.08 0.12 -0.04 3.68 3.85 2aw2B1 PRO 85 HD3 0.01 0.14 0.13 -0.04 3.65 3.89 2aw2B1 GLY 86 H 0.19 0.09 0.20 -0.55 8.43 8.35 2aw2B1 GLY 86 HA2 0.38 -0.01 0.35 -0.51 4.01 4.21 2aw2B1 GLY 86 HA3 0.18 0.02 0.46 -0.51 4.01 4.16 2aw2B1 HIS 87 H 0.20 0.26 0.08 -0.55 8.41 8.40 2aw2B1 HIS 87 HA -0.27 0.18 0.76 -0.75 4.63 4.55 2aw2B1 HIS 87 HB2 -0.05 0.11 -0.12 -0.04 3.26 3.17 2aw2B1 HIS 87 HB3 -0.15 -0.04 -0.13 -0.04 3.20 2.84 2aw2B1 HIS 87 HD2 -0.14 -0.03 -0.58 -0.04 6.97 6.18 2aw2B1 HIS 87 HE1 -0.00 -0.03 -0.11 -0.04 7.75 7.57 2aw2B1 PHE 88 H -0.44 0.62 0.27 -0.55 8.34 8.24 2aw2B1 PHE 88 HA -0.03 0.13 0.92 -0.75 4.62 4.89 2aw2B1 PHE 88 HB2 -0.02 0.00 0.07 -0.04 3.15 3.16 2aw2B1 PHE 88 HB3 -0.16 -0.01 -0.12 -0.04 3.06 2.72 2aw2B1 PHE 88 HD2 -0.50 0.05 -0.19 -0.04 7.28 6.59 2aw2B1 PHE 88 HE2 -0.12 0.06 -0.17 -0.04 7.38 7.12 2aw2B1 PHE 88 HZ -0.04 -0.01 -0.06 -0.04 7.32 7.17 2aw2B1 CYS 89 H 0.12 0.10 0.17 -0.55 8.50 8.34 2aw2B1 CYS 89 HA -0.06 0.19 0.46 -0.75 4.58 4.41 2aw2B1 CYS 89 HB2 0.03 -0.02 0.12 -0.04 2.97 3.07 2aw2B1 CYS 89 HB3 0.05 0.01 0.06 -0.04 2.97 3.04 2aw2B1 ILE 90 H -0.07 0.50 0.37 -0.55 8.25 8.50 2aw2B1 ILE 90 HA 0.02 0.18 0.82 -0.75 4.18 4.45 2aw2B1 ILE 90 HB -0.04 -0.03 0.12 -0.04 1.89 1.91 2aw2B1 ILE 90 HG12 -0.19 0.00 -0.20 -0.04 1.49 1.05 2aw2B1 ILE 90 HG13 -0.08 0.02 -0.23 -0.04 1.21 0.87 2aw2B1 ILE 90 HG23 -0.17 0.02 -0.15 -0.04 0.93 0.60 2aw2B1 ILE 90 HD13 -0.11 -0.00 -0.17 -0.04 0.88 0.55 2aw2B1 VAL 91 H -0.02 0.12 0.16 -0.55 8.24 7.95 2aw2B1 VAL 91 HA -0.00 0.13 0.73 -0.75 4.13 4.24 2aw2B1 VAL 91 HB -0.02 -0.14 0.09 -0.04 2.12 2.01 2aw2B1 VAL 91 HG13 -0.00 0.04 -0.10 -0.04 0.97 0.86 2aw2B1 VAL 91 HG23 -0.02 0.01 -0.24 -0.04 0.95 0.66 2aw2B1 GLN 92 H 0.00 0.13 0.01 -0.55 8.47 8.07 2aw2B1 GLN 92 HA -0.00 0.26 0.45 -0.75 4.36 4.31 2aw2B1 GLN 92 HB2 -0.00 -0.01 0.09 -0.04 2.15 2.19 2aw2B1 GLN 92 HB3 -0.01 0.12 0.01 -0.04 2.02 2.11 2aw2B1 GLN 92 HG2 0.00 -0.10 -0.15 -0.04 2.40 2.11 2aw2B1 GLN 92 HG3 -0.00 0.02 -0.06 -0.04 2.39 2.31 2aw2B1 GLN 92 HE21 -0.01 -0.01 -0.12 -0.04 6.97 6.79 2aw2B1 GLN 92 HE22 0.00 0.01 -0.14 -0.04 7.69 7.52 2aw2B1 ASP 95 HA 0.02 -0.07 0.30 -0.75 4.63 4.12 2aw2B1 ASP 95 HB2 0.04 -0.02 0.13 -0.04 2.71 2.82 2aw2B1 ASP 95 HB3 0.07 -0.04 0.11 -0.04 2.70 2.80 2aw2B1 HIS 96 H 0.10 0.21 0.05 -0.55 8.41 8.22 2aw2B1 HIS 96 HA 0.00 0.10 0.58 -0.75 4.63 4.56 2aw2B1 HIS 96 HB2 -0.00 -0.05 -0.05 -0.04 3.26 3.12 2aw2B1 HIS 96 HB3 -0.01 0.09 0.09 -0.04 3.20 3.33 2aw2B1 HIS 96 HD2 -0.01 0.01 0.18 -0.04 6.97 7.10 2aw2B1 HIS 96 HE1 0.00 -0.03 -0.00 -0.04 7.75 7.68 2aw2B1 CYS 97 H 0.26 0.14 0.14 -0.55 8.50 8.49 2aw2B1 CYS 97 HA 0.02 0.27 0.60 -0.75 4.58 4.71 2aw2B1 CYS 97 HB2 0.06 -0.04 0.09 -0.04 2.97 3.04 2aw2B1 CYS 97 HB3 0.07 0.05 -0.04 -0.04 2.97 3.01 2aw2B1 ALA 98 H 0.00 0.44 0.38 -0.55 8.40 8.67 2aw2B1 ALA 98 HA -0.00 0.16 0.88 -0.75 4.34 4.62 2aw2B1 ALA 98 HB3 -0.00 0.00 0.06 -0.04 1.41 1.43 2aw2B1 ALA 99 H -0.02 0.09 0.16 -0.55 8.40 8.08 2aw2B1 ALA 99 HA -0.05 0.27 0.49 -0.75 4.34 4.30 2aw2B1 ALA 99 HB3 -0.05 0.02 -0.05 -0.04 1.41 1.30 2aw2B1 CYS 100 H -0.09 0.72 0.18 -0.55 8.50 8.77 2aw2B1 CYS 100 HA -0.20 0.15 0.86 -0.75 4.58 4.64 2aw2B1 CYS 100 HB2 -0.08 0.07 -0.03 -0.04 2.97 2.89 2aw2B1 CYS 100 HB3 -0.09 -0.04 -0.16 -0.04 2.97 2.64 2aw2B1 ARG 101 H -0.64 0.47 0.26 -0.55 8.46 8.00 2aw2B1 ARG 101 HA -0.14 0.15 0.86 -0.75 4.34 4.45 2aw2B1 ARG 101 HB2 -0.33 -0.02 0.01 -0.04 1.90 1.51 2aw2B1 ARG 101 HB3 -0.80 0.02 0.03 -0.04 1.80 1.01 2aw2B1 ARG 101 HG2 -0.12 0.08 0.12 -0.04 1.67 1.71 2aw2B1 ARG 101 HG3 -0.10 -0.02 0.10 -0.04 1.67 1.61 2aw2B1 ARG 101 HD2 0.05 0.05 0.00 -0.04 3.22 3.28 2aw2B1 ARG 101 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 2aw2B1 ALA 102 H -0.15 0.09 0.15 -0.55 8.40 7.95 2aw2B1 ALA 102 HA -0.79 0.30 0.79 -0.75 4.34 3.88 2aw2B1 ALA 102 HB3 -0.27 -0.00 0.11 -0.04 1.41 1.21 2aw2B1 TYR 103 H -0.11 0.38 0.10 -0.55 8.29 8.11 2aw2B1 TYR 103 HA 0.14 0.15 0.38 -0.75 4.56 4.47 2aw2B1 TYR 103 HB2 -0.01 0.02 0.09 -0.04 3.06 3.12 2aw2B1 TYR 103 HB3 0.00 -0.00 0.05 -0.04 2.98 2.99 2aw2B1 TYR 103 HD2 -0.03 0.02 -0.05 -0.04 7.15 7.04 2aw2B1 TYR 103 HE2 -0.09 -0.03 -0.10 -0.04 6.85 6.59