============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 5 0.900 5.373 8.849 7.943 -99.200 -91.000 TYR 16 0.840 4.816 -0.897 -11.684 -99.200 -91.000 HIS 35 0.900 4.683 -5.548 6.248 -99.200 -91.000 HIS 59 0.900 -12.653 4.994 -15.306 -99.200 -91.000 TYR 79 0.840 -2.002 -3.014 3.739 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gh1A5 ILE 1 HA 0.03 -0.03 0.16 -0.75 4.18 3.59 1gh1A5 ILE 1 HB 0.03 0.00 0.01 -0.04 1.89 1.89 1gh1A5 ILE 1 HG12 0.05 0.01 0.01 -0.04 1.49 1.52 1gh1A5 ILE 1 HG13 0.06 0.01 0.06 -0.04 1.21 1.30 1gh1A5 ILE 1 HG23 0.02 0.01 -0.16 -0.04 0.93 0.76 1gh1A5 ILE 1 HD13 0.03 0.02 -0.03 -0.04 0.88 0.85 1gh1A5 ASP 2 H 0.05 0.11 0.12 -0.55 8.40 8.13 1gh1A5 ASP 2 HA 0.02 0.27 0.93 -0.75 4.63 5.10 1gh1A5 ASP 2 HB2 0.04 -0.05 0.12 -0.04 2.71 2.78 1gh1A5 ASP 2 HB3 0.02 -0.02 0.09 -0.04 2.70 2.75 1gh1A5 CYS 3 H 0.02 0.28 0.13 -0.55 8.50 8.38 1gh1A5 CYS 3 HA 0.03 0.07 0.32 -0.75 4.58 4.24 1gh1A5 CYS 3 HB2 0.01 0.08 0.10 -0.04 2.97 3.12 1gh1A5 CYS 3 HB3 0.02 0.04 0.01 -0.04 2.97 3.00 1gh1A5 GLY 4 H 0.04 0.04 -0.50 -0.55 8.43 7.45 1gh1A5 GLY 4 HA2 0.04 0.10 0.35 -0.51 4.01 3.99 1gh1A5 GLY 4 HA3 0.04 0.07 0.25 -0.51 4.01 3.85 1gh1A5 HIS 5 H 0.12 0.21 -0.15 -0.55 8.41 8.04 1gh1A5 HIS 5 HA 0.01 0.12 0.53 -0.75 4.63 4.55 1gh1A5 HIS 5 HB2 0.01 -0.01 0.09 -0.04 3.26 3.31 1gh1A5 HIS 5 HB3 0.02 0.02 0.06 -0.04 3.20 3.25 1gh1A5 HIS 5 HD2 0.01 0.01 -0.03 -0.04 6.97 6.92 1gh1A5 HIS 5 HE1 0.01 0.02 -0.04 -0.04 7.75 7.70 1gh1A5 VAL 6 H 0.06 0.25 -0.11 -0.55 8.24 7.90 1gh1A5 VAL 6 HA -0.09 0.05 0.33 -0.75 4.13 3.68 1gh1A5 VAL 6 HB 0.02 0.04 0.05 -0.04 2.12 2.19 1gh1A5 VAL 6 HG13 0.03 -0.00 -0.02 -0.04 0.97 0.94 1gh1A5 VAL 6 HG23 0.01 0.05 -0.08 -0.04 0.95 0.89 1gh1A5 ASP 7 H 0.04 0.62 -0.41 -0.55 8.40 8.10 1gh1A5 ASP 7 HA 0.02 -0.01 0.39 -0.75 4.63 4.28 1gh1A5 ASP 7 HB2 0.04 0.21 0.19 -0.04 2.71 3.11 1gh1A5 ASP 7 HB3 0.03 -0.03 -0.01 -0.04 2.70 2.65 1gh1A5 SER 8 H 0.06 0.33 -0.05 -0.55 8.46 8.27 1gh1A5 SER 8 HA 0.04 -0.00 0.37 -0.75 4.49 4.14 1gh1A5 SER 8 HB2 0.08 -0.03 0.04 -0.04 3.95 4.00 1gh1A5 SER 8 HB3 0.06 -0.02 0.12 -0.04 3.93 4.05 1gh1A5 LEU 9 H -0.01 0.26 -0.72 -0.55 8.37 7.35 1gh1A5 LEU 9 HA -0.02 0.04 0.57 -0.75 4.35 4.19 1gh1A5 LEU 9 HB2 -0.10 0.08 0.15 -0.04 1.64 1.72 1gh1A5 LEU 9 HB3 -0.08 -0.02 -0.10 -0.04 1.64 1.40 1gh1A5 LEU 9 HG -0.23 0.05 -0.10 -0.04 1.64 1.32 1gh1A5 LEU 9 HD13 -0.75 -0.05 -0.20 -0.04 0.93 -0.10 1gh1A5 LEU 9 HD23 -0.09 0.04 0.01 -0.04 0.89 0.80 1gh1A5 VAL 10 H -0.00 0.68 0.14 -0.55 8.24 8.51 1gh1A5 VAL 10 HA -0.01 0.08 0.74 -0.75 4.13 4.19 1gh1A5 VAL 10 HB 0.01 -0.07 0.06 -0.04 2.12 2.08 1gh1A5 VAL 10 HG13 0.01 0.02 -0.03 -0.04 0.97 0.93 1gh1A5 VAL 10 HG23 0.02 0.05 -0.06 -0.04 0.95 0.92 1gh1A5 ARG 11 H 0.01 0.71 0.08 -0.55 8.46 8.71 1gh1A5 ARG 11 HA 0.01 0.00 0.42 -0.75 4.34 4.03 1gh1A5 ARG 11 HB2 0.02 0.07 0.04 -0.04 1.90 1.99 1gh1A5 ARG 11 HB3 0.02 -0.06 -0.04 -0.04 1.80 1.68 1gh1A5 ARG 11 HG2 0.02 -0.01 0.11 -0.04 1.67 1.74 1gh1A5 ARG 11 HG3 0.02 -0.13 -0.16 -0.04 1.67 1.36 1gh1A5 ARG 11 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.17 1gh1A5 ARG 11 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 1gh1A5 PRO 12 HA 0.02 0.10 0.39 -0.51 4.44 4.44 1gh1A5 PRO 12 HB2 0.01 -0.19 -0.16 -0.04 2.28 1.91 1gh1A5 PRO 12 HB3 0.02 0.04 0.02 -0.04 2.02 2.06 1gh1A5 PRO 12 HG2 0.01 0.07 -0.20 -0.04 2.03 1.86 1gh1A5 PRO 12 HG3 0.01 0.13 -0.06 -0.04 2.03 2.07 1gh1A5 PRO 12 HD2 0.01 -0.07 -0.81 -0.04 3.68 2.78 1gh1A5 PRO 12 HD3 0.02 0.19 -0.02 -0.04 3.65 3.80 1gh1A5 CYS 13 H 0.01 0.39 -0.44 -0.55 8.50 7.92 1gh1A5 CYS 13 HA 0.05 -0.01 0.56 -0.75 4.58 4.42 1gh1A5 CYS 13 HB2 0.01 0.22 0.14 -0.04 2.97 3.29 1gh1A5 CYS 13 HB3 0.03 -0.03 0.09 -0.04 2.97 3.02 1gh1A5 LEU 14 H 0.02 0.39 -0.25 -0.55 8.37 7.98 1gh1A5 LEU 14 HA 0.00 -0.02 0.44 -0.75 4.35 4.02 1gh1A5 LEU 14 HB2 0.01 0.29 0.15 -0.04 1.64 2.05 1gh1A5 LEU 14 HB3 0.01 -0.02 -0.07 -0.04 1.64 1.52 1gh1A5 LEU 14 HG -0.00 -0.06 0.05 -0.04 1.64 1.59 1gh1A5 LEU 14 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 1gh1A5 LEU 14 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 1gh1A5 SER 15 H 0.04 0.27 -0.51 -0.55 8.46 7.72 1gh1A5 SER 15 HA 0.04 0.02 0.33 -0.75 4.49 4.12 1gh1A5 SER 15 HB2 0.05 0.10 0.18 -0.04 3.95 4.24 1gh1A5 SER 15 HB3 0.04 0.09 0.17 -0.04 3.93 4.18 1gh1A5 TYR 16 H 0.13 0.31 -0.58 -0.55 8.29 7.60 1gh1A5 TYR 16 HA -0.00 0.28 0.58 -0.75 4.56 4.66 1gh1A5 TYR 16 HB2 -0.01 -0.13 -0.21 -0.04 3.06 2.67 1gh1A5 TYR 16 HB3 -0.01 0.09 0.06 -0.04 2.98 3.08 1gh1A5 TYR 16 HD2 -0.01 0.08 -0.03 -0.04 7.15 7.15 1gh1A5 TYR 16 HE2 -0.01 0.02 -0.07 -0.04 6.85 6.75 1gh1A5 VAL 17 H 0.00 0.23 0.02 -0.55 8.24 7.94 1gh1A5 VAL 17 HA -0.30 -0.11 0.40 -0.75 4.13 3.37 1gh1A5 VAL 17 HB -0.04 0.08 0.16 -0.04 2.12 2.27 1gh1A5 VAL 17 HG13 -0.08 -0.02 0.12 -0.04 0.97 0.96 1gh1A5 VAL 17 HG23 -0.06 0.03 0.02 -0.04 0.95 0.91 1gh1A5 GLN 18 H -0.02 0.54 -0.33 -0.55 8.47 8.12 1gh1A5 GLN 18 HA -0.03 0.09 0.51 -0.75 4.36 4.17 1gh1A5 GLN 18 HB2 -0.01 -0.02 0.03 -0.04 2.15 2.11 1gh1A5 GLN 18 HB3 -0.00 -0.04 0.03 -0.04 2.02 1.96 1gh1A5 GLN 18 HG2 0.02 0.10 -0.15 -0.04 2.40 2.33 1gh1A5 GLN 18 HG3 0.02 -0.04 -0.23 -0.04 2.39 2.10 1gh1A5 GLN 18 HE21 0.02 -0.08 -0.00 -0.04 6.97 6.87 1gh1A5 GLN 18 HE22 0.03 0.22 0.11 -0.04 7.69 8.01 1gh1A5 GLY 19 H -0.04 0.36 -0.47 -0.55 8.43 7.74 1gh1A5 GLY 19 HA2 -0.02 -0.00 0.28 -0.51 4.01 3.76 1gh1A5 GLY 19 HA3 -0.02 0.09 0.73 -0.51 4.01 4.30 1gh1A5 GLY 20 H 0.09 0.14 0.11 -0.55 8.43 8.23 1gh1A5 GLY 20 HA2 0.04 0.12 0.75 -0.51 4.01 4.41 1gh1A5 GLY 20 HA3 0.04 0.04 0.30 -0.51 4.01 3.88 1gh1A5 PRO 21 HA 0.01 0.05 0.53 -0.51 4.44 4.52 1gh1A5 PRO 21 HB2 0.00 0.00 0.02 -0.04 2.28 2.26 1gh1A5 PRO 21 HB3 0.01 0.00 0.11 -0.04 2.02 2.10 1gh1A5 PRO 21 HG2 0.02 0.04 0.17 -0.04 2.03 2.21 1gh1A5 PRO 21 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 1gh1A5 PRO 21 HD2 0.03 0.11 0.23 -0.04 3.68 4.01 1gh1A5 PRO 21 HD3 0.02 0.11 0.19 -0.04 3.65 3.93 1gh1A5 GLY 22 H -0.06 0.26 0.22 -0.55 8.43 8.31 1gh1A5 GLY 22 HA2 -0.01 0.05 0.03 -0.51 4.01 3.57 1gh1A5 GLY 22 HA3 0.05 0.12 0.27 -0.51 4.01 3.93 1gh1A5 PRO 23 HA 0.09 0.06 0.30 -0.51 4.44 4.38 1gh1A5 PRO 23 HB2 0.04 0.02 0.11 -0.04 2.28 2.42 1gh1A5 PRO 23 HB3 0.13 0.10 0.23 -0.04 2.02 2.44 1gh1A5 PRO 23 HG2 -0.01 -0.08 0.22 -0.04 2.03 2.12 1gh1A5 PRO 23 HG3 0.03 0.08 0.14 -0.04 2.03 2.24 1gh1A5 PRO 23 HD2 -0.12 0.14 0.24 -0.04 3.68 3.90 1gh1A5 PRO 23 HD3 -0.20 0.14 0.26 -0.04 3.65 3.81 1gh1A5 SER 24 H -0.01 0.30 0.18 -0.55 8.46 8.39 1gh1A5 SER 24 HA -0.00 0.16 0.42 -0.75 4.49 4.31 1gh1A5 SER 24 HB2 0.01 -0.09 0.16 -0.04 3.95 3.99 1gh1A5 SER 24 HB3 0.01 0.41 0.10 -0.04 3.93 4.41 1gh1A5 GLY 25 H -0.00 0.27 0.16 -0.55 8.43 8.31 1gh1A5 GLY 25 HA2 -0.01 0.18 0.58 -0.51 4.01 4.25 1gh1A5 GLY 25 HA3 -0.00 0.11 0.36 -0.51 4.01 3.96 1gh1A5 GLN 26 H 0.00 -0.05 -0.48 -0.55 8.47 7.40 1gh1A5 GLN 26 HA 0.01 0.18 0.80 -0.75 4.36 4.59 1gh1A5 GLN 26 HB2 0.01 0.00 0.01 -0.04 2.15 2.13 1gh1A5 GLN 26 HB3 0.01 0.08 0.00 -0.04 2.02 2.07 1gh1A5 GLN 26 HG2 0.01 0.05 -0.05 -0.04 2.40 2.37 1gh1A5 GLN 26 HG3 0.01 -0.05 -0.11 -0.04 2.39 2.20 1gh1A5 GLN 26 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.92 1gh1A5 GLN 26 HE22 0.03 0.03 -0.02 -0.04 7.69 7.69 1gh1A5 CYS 27 H 0.01 0.04 -0.23 -0.55 8.50 7.77 1gh1A5 CYS 27 HA 0.01 0.13 0.31 -0.75 4.58 4.28 1gh1A5 CYS 27 HB2 0.02 0.02 -0.11 -0.04 2.97 2.85 1gh1A5 CYS 27 HB3 0.01 0.09 0.12 -0.04 2.97 3.14 1gh1A5 CYS 28 H -0.00 0.12 -0.41 -0.55 8.50 7.66 1gh1A5 CYS 28 HA -0.00 0.13 0.50 -0.75 4.58 4.46 1gh1A5 CYS 28 HB2 -0.01 -0.01 0.08 -0.04 2.97 2.99 1gh1A5 CYS 28 HB3 -0.00 0.10 -0.04 -0.04 2.97 2.98 1gh1A5 ASP 29 H -0.00 0.17 -0.05 -0.55 8.40 7.97 1gh1A5 ASP 29 HA 0.00 0.08 0.35 -0.75 4.63 4.31 1gh1A5 ASP 29 HB2 0.00 0.07 0.18 -0.04 2.71 2.93 1gh1A5 ASP 29 HB3 0.01 0.03 0.01 -0.04 2.70 2.70 1gh1A5 GLY 30 H 0.00 0.41 -0.36 -0.55 8.43 7.93 1gh1A5 GLY 30 HA2 0.00 0.01 0.47 -0.51 4.01 3.97 1gh1A5 GLY 30 HA3 -0.00 0.14 0.33 -0.51 4.01 3.97 1gh1A5 VAL 31 H -0.01 0.41 -0.10 -0.55 8.24 7.99 1gh1A5 VAL 31 HA -0.02 -0.01 0.44 -0.75 4.13 3.79 1gh1A5 VAL 31 HB -0.01 0.17 0.22 -0.04 2.12 2.46 1gh1A5 VAL 31 HG13 -0.05 -0.04 -0.03 -0.04 0.97 0.82 1gh1A5 VAL 31 HG23 -0.02 -0.05 0.12 -0.04 0.95 0.97 1gh1A5 LYS 32 H 0.00 0.75 -0.09 -0.55 8.42 8.54 1gh1A5 LYS 32 HA 0.03 0.02 0.35 -0.75 4.32 3.96 1gh1A5 LYS 32 HB2 0.00 0.05 0.03 -0.04 1.87 1.90 1gh1A5 LYS 32 HB3 -0.00 -0.02 0.01 -0.04 1.79 1.74 1gh1A5 LYS 32 HG2 -0.02 -0.02 -0.12 -0.04 1.46 1.26 1gh1A5 LYS 32 HG3 -0.02 -0.00 0.04 -0.04 1.46 1.43 1gh1A5 LYS 32 HD2 -0.01 -0.03 -0.15 -0.04 1.69 1.47 1gh1A5 LYS 32 HD3 -0.01 -0.04 -0.09 -0.04 1.68 1.50 1gh1A5 LYS 32 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.85 1gh1A5 LYS 32 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 1gh1A5 ASN 33 H 0.00 0.32 -0.46 -0.55 8.53 7.84 1gh1A5 ASN 33 HA 0.00 0.04 0.41 -0.75 4.76 4.46 1gh1A5 ASN 33 HB2 0.00 0.23 0.22 -0.04 2.88 3.30 1gh1A5 ASN 33 HB3 0.01 -0.07 -0.01 -0.04 2.79 2.68 1gh1A5 ASN 33 HD21 0.01 0.62 0.19 -0.04 7.03 7.81 1gh1A5 ASN 33 HD22 0.01 -0.10 0.03 -0.04 7.74 7.63 1gh1A5 LEU 34 H -0.01 0.50 -0.05 -0.55 8.37 8.26 1gh1A5 LEU 34 HA -0.01 -0.05 0.34 -0.75 4.35 3.88 1gh1A5 LEU 34 HB2 -0.08 0.00 0.11 -0.04 1.64 1.63 1gh1A5 LEU 34 HB3 -0.01 0.10 0.18 -0.04 1.64 1.86 1gh1A5 LEU 34 HG 0.03 -0.03 -0.17 -0.04 1.64 1.42 1gh1A5 LEU 34 HD13 -0.05 -0.03 -0.02 -0.04 0.93 0.79 1gh1A5 LEU 34 HD23 0.03 0.00 -0.09 -0.04 0.89 0.80 1gh1A5 HIS 35 H 0.09 0.69 -0.15 -0.55 8.41 8.50 1gh1A5 HIS 35 HA 0.02 -0.07 0.36 -0.75 4.63 4.18 1gh1A5 HIS 35 HB2 -0.05 -0.07 0.07 -0.04 3.26 3.17 1gh1A5 HIS 35 HB3 -0.02 0.07 0.10 -0.04 3.20 3.31 1gh1A5 HIS 35 HD2 -0.04 0.05 -0.18 -0.04 6.97 6.76 1gh1A5 HIS 35 HE1 0.03 -0.04 0.02 -0.04 7.75 7.72 1gh1A5 ASN 36 H 0.02 0.50 -0.16 -0.55 8.53 8.35 1gh1A5 ASN 36 HA -0.13 0.03 0.41 -0.75 4.76 4.32 1gh1A5 ASN 36 HB2 -0.06 0.14 0.17 -0.04 2.88 3.08 1gh1A5 ASN 36 HB3 -0.02 -0.01 0.07 -0.04 2.79 2.79 1gh1A5 ASN 36 HD21 -0.04 0.07 0.15 -0.04 7.03 7.17 1gh1A5 ASN 36 HD22 -0.04 -0.07 0.01 -0.04 7.74 7.60 1gh1A5 GLN 37 H 0.03 0.67 -0.19 -0.55 8.47 8.43 1gh1A5 GLN 37 HA 0.02 -0.03 0.42 -0.75 4.36 4.01 1gh1A5 GLN 37 HB2 0.03 0.13 0.17 -0.04 2.15 2.43 1gh1A5 GLN 37 HB3 0.03 -0.15 -0.03 -0.04 2.02 1.83 1gh1A5 GLN 37 HG2 0.02 0.04 -0.00 -0.04 2.40 2.42 1gh1A5 GLN 37 HG3 0.03 -0.09 -0.06 -0.04 2.39 2.23 1gh1A5 GLN 37 HE21 0.04 -0.03 -0.02 -0.04 6.97 6.93 1gh1A5 GLN 37 HE22 0.03 -0.03 0.00 -0.04 7.69 7.65 1gh1A5 ALA 38 H 0.08 0.64 -0.20 -0.55 8.40 8.37 1gh1A5 ALA 38 HA 0.05 -0.22 0.53 -0.75 4.34 3.96 1gh1A5 ALA 38 HB3 0.10 0.00 0.04 -0.04 1.41 1.51 1gh1A5 ARG 39 H 0.04 0.03 0.33 -0.55 8.46 8.30 1gh1A5 ARG 39 HA 0.05 0.28 0.90 -0.75 4.34 4.81 1gh1A5 ARG 39 HB2 0.03 0.19 -0.11 -0.04 1.90 1.97 1gh1A5 ARG 39 HB3 0.02 -0.10 0.07 -0.04 1.80 1.75 1gh1A5 ARG 39 HG2 0.02 0.10 0.10 -0.04 1.67 1.86 1gh1A5 ARG 39 HG3 0.01 0.01 0.03 -0.04 1.67 1.69 1gh1A5 ARG 39 HD2 0.01 -0.07 0.09 -0.04 3.22 3.21 1gh1A5 ARG 39 HD3 0.02 -0.02 0.19 -0.04 3.22 3.37 1gh1A5 SER 40 H 0.03 -0.09 0.17 -0.55 8.46 8.02 1gh1A5 SER 40 HA 0.02 0.31 0.82 -0.75 4.49 4.88 1gh1A5 SER 40 HB2 0.01 -0.02 0.23 -0.04 3.95 4.12 1gh1A5 SER 40 HB3 0.01 0.16 0.06 -0.04 3.93 4.13 1gh1A5 GLN 41 H 0.00 0.24 0.15 -0.55 8.47 8.32 1gh1A5 GLN 41 HA -0.01 0.21 0.79 -0.75 4.36 4.60 1gh1A5 GLN 41 HB2 -0.00 0.01 0.11 -0.04 2.15 2.24 1gh1A5 GLN 41 HB3 -0.01 0.04 0.14 -0.04 2.02 2.15 1gh1A5 GLN 41 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.36 1gh1A5 GLN 41 HG3 0.00 0.05 -0.09 -0.04 2.39 2.30 1gh1A5 GLN 41 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 1gh1A5 GLN 41 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 1gh1A5 SER 42 H 0.00 -0.08 -0.28 -0.55 8.46 7.56 1gh1A5 SER 42 HA -0.01 0.25 0.80 -0.75 4.49 4.78 1gh1A5 SER 42 HB2 0.01 -0.05 0.09 -0.04 3.95 3.96 1gh1A5 SER 42 HB3 0.00 0.16 0.02 -0.04 3.93 4.07 1gh1A5 ASP 43 H 0.01 -0.05 0.02 -0.55 8.40 7.83 1gh1A5 ASP 43 HA 0.01 0.19 0.42 -0.75 4.63 4.50 1gh1A5 ASP 43 HB2 0.02 -0.01 0.17 -0.04 2.71 2.86 1gh1A5 ASP 43 HB3 0.04 -0.01 0.14 -0.04 2.70 2.83 1gh1A5 ARG 44 H 0.01 0.10 -0.18 -0.55 8.46 7.84 1gh1A5 ARG 44 HA 0.03 0.15 0.34 -0.75 4.34 4.10 1gh1A5 ARG 44 HB2 0.04 0.14 0.04 -0.04 1.90 2.08 1gh1A5 ARG 44 HB3 -0.02 -0.04 0.05 -0.04 1.80 1.75 1gh1A5 ARG 44 HG2 -0.19 -0.12 -0.21 -0.04 1.67 1.11 1gh1A5 ARG 44 HG3 0.08 0.09 -0.02 -0.04 1.67 1.78 1gh1A5 ARG 44 HD2 -0.01 0.13 -0.04 -0.04 3.22 3.26 1gh1A5 ARG 44 HD3 0.01 0.08 -0.03 -0.04 3.22 3.24 1gh1A5 GLN 45 H -0.05 0.09 -0.46 -0.55 8.47 7.50 1gh1A5 GLN 45 HA -0.15 -0.03 0.23 -0.75 4.36 3.66 1gh1A5 GLN 45 HB2 -0.04 0.22 -0.07 -0.04 2.15 2.22 1gh1A5 GLN 45 HB3 -0.05 0.08 -0.09 -0.04 2.02 1.92 1gh1A5 GLN 45 HG2 -0.06 0.12 -0.28 -0.04 2.40 2.14 1gh1A5 GLN 45 HG3 -0.08 -0.22 -0.22 -0.04 2.39 1.82 1gh1A5 GLN 45 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.89 1gh1A5 GLN 45 HE22 -0.03 0.01 0.01 -0.04 7.69 7.64 1gh1A5 SER 46 H -0.04 0.31 -0.61 -0.55 8.46 7.57 1gh1A5 SER 46 HA -0.03 0.03 0.43 -0.75 4.49 4.17 1gh1A5 SER 46 HB2 -0.00 0.04 0.11 -0.04 3.95 4.06 1gh1A5 SER 46 HB3 0.00 -0.13 -0.13 -0.04 3.93 3.63 1gh1A5 ALA 47 H -0.01 0.63 -0.06 -0.55 8.40 8.41 1gh1A5 ALA 47 HA 0.03 -0.07 0.34 -0.75 4.34 3.89 1gh1A5 ALA 47 HB3 0.12 0.02 0.07 -0.04 1.41 1.58 1gh1A5 CYS 48 H -0.23 0.68 -0.35 -0.55 8.50 8.05 1gh1A5 CYS 48 HA -0.49 0.03 0.32 -0.75 4.58 3.69 1gh1A5 CYS 48 HB2 -0.32 0.11 0.11 -0.04 2.97 2.83 1gh1A5 CYS 48 HB3 -0.37 -0.11 -0.01 -0.04 2.97 2.44 1gh1A5 ASN 49 H -0.09 0.47 -0.31 -0.55 8.53 8.05 1gh1A5 ASN 49 HA -0.04 -0.02 0.41 -0.75 4.76 4.36 1gh1A5 ASN 49 HB2 -0.03 0.22 0.22 -0.04 2.88 3.25 1gh1A5 ASN 49 HB3 -0.02 -0.06 -0.01 -0.04 2.79 2.67 1gh1A5 ASN 49 HD21 -0.06 0.55 0.20 -0.04 7.03 7.69 1gh1A5 ASN 49 HD22 -0.04 -0.09 0.05 -0.04 7.74 7.62 1gh1A5 CYS 50 H -0.00 0.42 -0.22 -0.55 8.50 8.14 1gh1A5 CYS 50 HA 0.01 -0.01 0.32 -0.75 4.58 4.15 1gh1A5 CYS 50 HB2 0.04 0.22 0.14 -0.04 2.97 3.34 1gh1A5 CYS 50 HB3 0.03 -0.04 -0.03 -0.04 2.97 2.89 1gh1A5 LEU 51 H 0.06 0.44 -0.20 -0.55 8.37 8.13 1gh1A5 LEU 51 HA 0.04 -0.02 0.35 -0.75 4.35 3.97 1gh1A5 LEU 51 HB2 0.17 0.10 0.07 -0.04 1.64 1.93 1gh1A5 LEU 51 HB3 0.08 0.03 -0.16 -0.04 1.64 1.55 1gh1A5 LEU 51 HG 0.05 -0.06 -0.08 -0.04 1.64 1.51 1gh1A5 LEU 51 HD13 0.18 -0.03 -0.03 -0.04 0.93 1.01 1gh1A5 LEU 51 HD23 0.04 -0.04 -0.20 -0.04 0.89 0.64 1gh1A5 LYS 52 H 0.02 0.58 -0.05 -0.55 8.42 8.42 1gh1A5 LYS 52 HA 0.01 0.03 0.37 -0.75 4.32 3.99 1gh1A5 LYS 52 HB2 -0.01 0.11 0.16 -0.04 1.87 2.09 1gh1A5 LYS 52 HB3 -0.02 -0.01 0.15 -0.04 1.79 1.88 1gh1A5 LYS 52 HG2 -0.00 0.03 0.07 -0.04 1.46 1.51 1gh1A5 LYS 52 HG3 -0.02 -0.06 0.01 -0.04 1.46 1.34 1gh1A5 LYS 52 HD2 -0.01 -0.01 -0.13 -0.04 1.69 1.49 1gh1A5 LYS 52 HD3 -0.00 -0.01 -0.15 -0.04 1.68 1.48 1gh1A5 LYS 52 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 1gh1A5 LYS 52 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1gh1A5 GLY 53 H 0.00 0.78 -0.08 -0.55 8.43 8.59 1gh1A5 GLY 53 HA2 0.00 -0.01 0.37 -0.51 4.01 3.87 1gh1A5 GLY 53 HA3 0.00 0.01 0.28 -0.51 4.01 3.79 1gh1A5 ILE 54 H 0.01 0.47 -0.28 -0.55 8.25 7.90 1gh1A5 ILE 54 HA 0.01 0.01 0.39 -0.75 4.18 3.84 1gh1A5 ILE 54 HB 0.02 0.12 0.26 -0.04 1.89 2.24 1gh1A5 ILE 54 HG12 0.01 -0.07 -0.01 -0.04 1.49 1.39 1gh1A5 ILE 54 HG13 0.01 0.05 0.07 -0.04 1.21 1.31 1gh1A5 ILE 54 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 1gh1A5 ILE 54 HD13 0.02 -0.05 -0.17 -0.04 0.88 0.64 1gh1A5 ALA 55 H 0.01 0.73 0.10 -0.55 8.40 8.70 1gh1A5 ALA 55 HA 0.01 -0.04 0.23 -0.75 4.34 3.78 1gh1A5 ALA 55 HB3 0.01 -0.02 -0.09 -0.04 1.41 1.27 1gh1A5 ARG 56 H 0.01 0.44 -0.61 -0.55 8.46 7.75 1gh1A5 ARG 56 HA 0.00 -0.03 0.38 -0.75 4.34 3.94 1gh1A5 ARG 56 HB2 0.00 0.11 0.10 -0.04 1.90 2.06 1gh1A5 ARG 56 HB3 0.00 0.16 0.06 -0.04 1.80 1.98 1gh1A5 ARG 56 HG2 -0.00 -0.01 -0.02 -0.04 1.67 1.60 1gh1A5 ARG 56 HG3 -0.00 -0.06 0.07 -0.04 1.67 1.64 1gh1A5 ARG 56 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.12 1gh1A5 ARG 56 HD3 -0.00 -0.00 -0.02 -0.04 3.22 3.15 1gh1A5 GLY 57 H 0.01 0.65 -0.27 -0.55 8.43 8.27 1gh1A5 GLY 57 HA2 0.00 0.07 0.68 -0.51 4.01 4.25 1gh1A5 GLY 57 HA3 0.01 -0.06 0.37 -0.51 4.01 3.81 1gh1A5 ILE 58 H 0.02 0.48 -0.53 -0.55 8.25 7.67 1gh1A5 ILE 58 HA 0.04 0.07 0.84 -0.75 4.18 4.37 1gh1A5 ILE 58 HB 0.02 0.15 -0.02 -0.04 1.89 1.99 1gh1A5 ILE 58 HG12 0.02 0.03 -0.25 -0.04 1.49 1.24 1gh1A5 ILE 58 HG13 0.01 0.23 -0.40 -0.04 1.21 1.01 1gh1A5 ILE 58 HG23 0.01 -0.05 -0.28 -0.04 0.93 0.57 1gh1A5 ILE 58 HD13 0.01 -0.04 -0.17 -0.04 0.88 0.63 1gh1A5 HIS 59 H 0.11 0.08 0.07 -0.55 8.41 8.12 1gh1A5 HIS 59 HA -0.01 0.21 0.73 -0.75 4.63 4.81 1gh1A5 HIS 59 HB2 -0.00 0.03 0.04 -0.04 3.26 3.30 1gh1A5 HIS 59 HB3 -0.00 -0.07 0.15 -0.04 3.20 3.24 1gh1A5 HIS 59 HD2 -0.01 0.02 0.08 -0.04 6.97 7.02 1gh1A5 HIS 59 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.68 1gh1A5 ASN 60 H 0.01 0.05 0.05 -0.55 8.53 8.10 1gh1A5 ASN 60 HA -0.10 0.15 0.68 -0.75 4.76 4.74 1gh1A5 ASN 60 HB2 -0.15 -0.04 0.10 -0.04 2.88 2.75 1gh1A5 ASN 60 HB3 -0.06 0.02 0.24 -0.04 2.79 2.96 1gh1A5 ASN 60 HD21 -0.09 -0.04 0.03 -0.04 7.03 6.89 1gh1A5 ASN 60 HD22 -0.06 -0.01 0.00 -0.04 7.74 7.63 1gh1A5 LEU 61 H -0.00 0.39 -0.05 -0.55 8.37 8.16 1gh1A5 LEU 61 HA -0.02 0.12 0.66 -0.75 4.35 4.36 1gh1A5 LEU 61 HB2 0.01 0.12 -0.14 -0.04 1.64 1.60 1gh1A5 LEU 61 HB3 0.00 -0.04 0.09 -0.04 1.64 1.65 1gh1A5 LEU 61 HG -0.01 0.01 -0.04 -0.04 1.64 1.56 1gh1A5 LEU 61 HD13 0.00 0.02 -0.10 -0.04 0.93 0.82 1gh1A5 LEU 61 HD23 -0.02 0.04 -0.24 -0.04 0.89 0.62 1gh1A5 ASN 62 H -0.06 0.35 0.15 -0.55 8.53 8.42 1gh1A5 ASN 62 HA -0.05 0.11 0.88 -0.75 4.76 4.94 1gh1A5 ASN 62 HB2 -0.08 0.16 -0.01 -0.04 2.88 2.91 1gh1A5 ASN 62 HB3 -0.14 0.15 0.31 -0.04 2.79 3.07 1gh1A5 ASN 62 HD21 -0.06 0.14 -0.02 -0.04 7.03 7.05 1gh1A5 ASN 62 HD22 -0.06 -0.04 0.00 -0.04 7.74 7.61 1gh1A5 GLU 63 H -0.04 0.28 0.14 -0.55 8.60 8.43 1gh1A5 GLU 63 HA -0.05 0.11 0.42 -0.75 4.29 4.02 1gh1A5 GLU 63 HB2 -0.02 0.07 0.07 -0.04 2.09 2.17 1gh1A5 GLU 63 HB3 -0.02 0.03 0.05 -0.04 1.99 2.00 1gh1A5 GLU 63 HG2 -0.02 0.03 -0.09 -0.04 2.34 2.21 1gh1A5 GLU 63 HG3 -0.02 -0.04 0.00 -0.04 2.34 2.24 1gh1A5 ASP 64 H -0.05 0.10 -0.10 -0.55 8.40 7.80 1gh1A5 ASP 64 HA -0.03 0.10 0.31 -0.75 4.63 4.26 1gh1A5 ASP 64 HB2 -0.03 0.02 0.08 -0.04 2.71 2.75 1gh1A5 ASP 64 HB3 -0.06 0.00 0.04 -0.04 2.70 2.64 1gh1A5 ASN 65 H -0.18 0.10 -0.30 -0.55 8.53 7.59 1gh1A5 ASN 65 HA -0.49 0.10 0.37 -0.75 4.76 3.98 1gh1A5 ASN 65 HB2 -0.44 0.08 0.15 -0.04 2.88 2.63 1gh1A5 ASN 65 HB3 -1.52 -0.01 -0.41 -0.04 2.79 0.82 1gh1A5 ASN 65 HD21 -0.23 0.16 -0.01 -0.04 7.03 6.91 1gh1A5 ASN 65 HD22 -0.11 -0.03 0.00 -0.04 7.74 7.56 1gh1A5 ALA 66 H -0.18 0.49 -0.01 -0.55 8.40 8.15 1gh1A5 ALA 66 HA -0.07 -0.02 0.40 -0.75 4.34 3.90 1gh1A5 ALA 66 HB3 -0.05 -0.02 0.07 -0.04 1.41 1.36 1gh1A5 ARG 67 H -0.05 0.56 -0.38 -0.55 8.46 8.03 1gh1A5 ARG 67 HA -0.01 0.02 0.55 -0.75 4.34 4.14 1gh1A5 ARG 67 HB2 -0.02 0.05 0.07 -0.04 1.90 1.96 1gh1A5 ARG 67 HB3 -0.01 0.08 0.02 -0.04 1.80 1.85 1gh1A5 ARG 67 HG2 -0.00 -0.00 0.04 -0.04 1.67 1.66 1gh1A5 ARG 67 HG3 -0.01 -0.04 0.01 -0.04 1.67 1.59 1gh1A5 ARG 67 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.08 1gh1A5 ARG 67 HD3 -0.00 0.00 -0.05 -0.04 3.22 3.12 1gh1A5 SER 68 H 0.00 0.29 -0.37 -0.55 8.46 7.83 1gh1A5 SER 68 HA 0.06 0.02 0.55 -0.75 4.49 4.37 1gh1A5 SER 68 HB2 0.23 0.03 0.23 -0.04 3.95 4.40 1gh1A5 SER 68 HB3 0.23 -0.09 0.12 -0.04 3.93 4.15 1gh1A5 ILE 69 H 0.07 0.27 -0.47 -0.55 8.25 7.57 1gh1A5 ILE 69 HA 0.11 0.03 0.49 -0.75 4.18 4.05 1gh1A5 ILE 69 HB 0.02 0.14 0.17 -0.04 1.89 2.18 1gh1A5 ILE 69 HG12 0.20 -0.08 0.04 -0.04 1.49 1.61 1gh1A5 ILE 69 HG13 0.15 0.26 0.01 -0.04 1.21 1.58 1gh1A5 ILE 69 HG23 0.03 -0.04 -0.06 -0.04 0.93 0.82 1gh1A5 ILE 69 HD13 0.01 0.01 0.07 -0.04 0.88 0.93 1gh1A5 PRO 70 HA 0.00 -0.05 0.39 -0.51 4.44 4.27 1gh1A5 PRO 70 HB2 -0.00 0.06 0.09 -0.04 2.28 2.38 1gh1A5 PRO 70 HB3 -0.02 -0.15 0.18 -0.04 2.02 1.99 1gh1A5 PRO 70 HG2 -0.00 0.29 0.12 -0.04 2.03 2.40 1gh1A5 PRO 70 HG3 -0.03 0.01 0.10 -0.04 2.03 2.06 1gh1A5 PRO 70 HD2 0.01 0.07 -0.09 -0.04 3.68 3.63 1gh1A5 PRO 70 HD3 -0.02 0.06 0.15 -0.04 3.65 3.81 1gh1A5 PRO 71 HA 0.01 0.04 0.40 -0.51 4.44 4.38 1gh1A5 PRO 71 HB2 0.01 0.05 -0.03 -0.04 2.28 2.27 1gh1A5 PRO 71 HB3 0.01 0.01 0.07 -0.04 2.02 2.08 1gh1A5 PRO 71 HG2 0.03 0.10 0.05 -0.04 2.03 2.17 1gh1A5 PRO 71 HG3 0.03 0.10 0.10 -0.04 2.03 2.21 1gh1A5 PRO 71 HD2 0.03 -0.00 -0.55 -0.04 3.68 3.11 1gh1A5 PRO 71 HD3 0.01 0.14 0.12 -0.04 3.65 3.89 1gh1A5 LYS 72 H 0.02 0.33 -0.12 -0.55 8.42 8.10 1gh1A5 LYS 72 HA -0.00 0.02 0.38 -0.75 4.32 3.97 1gh1A5 LYS 72 HB2 -0.03 -0.05 0.04 -0.04 1.87 1.79 1gh1A5 LYS 72 HB3 -0.01 -0.02 0.14 -0.04 1.79 1.87 1gh1A5 LYS 72 HG2 0.02 0.22 0.25 -0.04 1.46 1.92 1gh1A5 LYS 72 HG3 -0.01 -0.07 -0.01 -0.04 1.46 1.33 1gh1A5 LYS 72 HD2 -0.04 0.02 0.08 -0.04 1.69 1.71 1gh1A5 LYS 72 HD3 -0.02 -0.10 0.06 -0.04 1.68 1.58 1gh1A5 LYS 72 HE2 -0.09 -0.08 0.02 -0.04 2.99 2.81 1gh1A5 LYS 72 HE3 -0.09 -0.02 0.02 -0.04 2.99 2.86 1gh1A5 CYS 73 H 0.00 0.35 -0.31 -0.55 8.50 7.99 1gh1A5 CYS 73 HA -0.01 0.00 0.45 -0.75 4.58 4.27 1gh1A5 CYS 73 HB2 0.00 0.17 0.09 -0.04 2.97 3.19 1gh1A5 CYS 73 HB3 0.00 -0.12 0.16 -0.04 2.97 2.98 1gh1A5 GLY 74 H 0.00 0.52 0.11 -0.55 8.43 8.52 1gh1A5 GLY 74 HA2 0.00 0.04 0.30 -0.51 4.01 3.84 1gh1A5 GLY 74 HA3 -0.00 0.17 0.78 -0.51 4.01 4.45 1gh1A5 VAL 75 H 0.01 0.03 0.21 -0.55 8.24 7.94 1gh1A5 VAL 75 HA -0.00 0.24 0.83 -0.75 4.13 4.45 1gh1A5 VAL 75 HB 0.03 0.06 -0.01 -0.04 2.12 2.16 1gh1A5 VAL 75 HG13 0.00 0.00 -0.26 -0.04 0.97 0.67 1gh1A5 VAL 75 HG23 0.03 -0.02 -0.18 -0.04 0.95 0.73 1gh1A5 ASN 76 H 0.02 -0.05 0.12 -0.55 8.53 8.07 1gh1A5 ASN 76 HA 0.01 -0.07 0.32 -0.75 4.76 4.27 1gh1A5 ASN 76 HB2 0.02 -0.04 -0.26 -0.04 2.88 2.56 1gh1A5 ASN 76 HB3 0.06 0.17 0.14 -0.04 2.79 3.11 1gh1A5 ASN 76 HD21 0.04 0.01 -0.19 -0.04 7.03 6.85 1gh1A5 ASN 76 HD22 0.02 -0.02 -0.12 -0.04 7.74 7.57 1gh1A5 LEU 77 H -0.04 -0.00 0.08 -0.55 8.37 7.86 1gh1A5 LEU 77 HA -0.22 0.27 0.63 -0.75 4.35 4.28 1gh1A5 LEU 77 HB2 -0.17 -0.07 0.05 -0.04 1.64 1.41 1gh1A5 LEU 77 HB3 -0.39 -0.08 -0.11 -0.04 1.64 1.02 1gh1A5 LEU 77 HG -0.55 0.04 0.06 -0.04 1.64 1.15 1gh1A5 LEU 77 HD13 -0.04 0.02 -0.18 -0.04 0.93 0.69 1gh1A5 LEU 77 HD23 -0.33 0.05 0.03 -0.04 0.89 0.60 1gh1A5 PRO 78 HA 0.01 0.15 0.55 -0.51 4.44 4.63 1gh1A5 PRO 78 HB2 0.20 -0.03 0.01 -0.04 2.28 2.42 1gh1A5 PRO 78 HB3 0.05 0.06 0.10 -0.04 2.02 2.20 1gh1A5 PRO 78 HG2 -0.03 0.02 0.06 -0.04 2.03 2.04 1gh1A5 PRO 78 HG3 -0.07 0.12 0.05 -0.04 2.03 2.10 1gh1A5 PRO 78 HD2 -0.46 0.06 0.16 -0.04 3.68 3.40 1gh1A5 PRO 78 HD3 -0.68 0.21 0.25 -0.04 3.65 3.39 1gh1A5 TYR 79 H -0.42 0.13 -0.42 -0.55 8.29 7.02 1gh1A5 TYR 79 HA -0.03 0.02 0.33 -0.75 4.56 4.12 1gh1A5 TYR 79 HB2 -0.03 0.04 -0.04 -0.04 3.06 2.98 1gh1A5 TYR 79 HB3 -0.04 0.12 -0.26 -0.04 2.98 2.76 1gh1A5 TYR 79 HD2 -0.06 0.05 -0.29 -0.04 7.15 6.81 1gh1A5 TYR 79 HE2 -0.09 0.05 -0.17 -0.04 6.85 6.60 1gh1A5 THR 80 H 0.02 0.09 -0.05 -0.55 8.28 7.80 1gh1A5 THR 80 HA -0.10 0.23 0.79 -0.75 4.39 4.55 1gh1A5 THR 80 HB -0.06 0.08 -0.11 -0.04 4.32 4.18 1gh1A5 THR 80 HG23 -0.02 0.00 -0.36 -0.04 1.22 0.80 1gh1A5 ILE 81 H -0.02 0.16 0.04 -0.55 8.25 7.89 1gh1A5 ILE 81 HA 0.02 0.16 0.55 -0.75 4.18 4.15 1gh1A5 ILE 81 HB -0.02 -0.03 0.22 -0.04 1.89 2.02 1gh1A5 ILE 81 HG12 -0.01 -0.04 0.06 -0.04 1.49 1.46 1gh1A5 ILE 81 HG13 -0.00 0.00 0.02 -0.04 1.21 1.19 1gh1A5 ILE 81 HG23 -0.00 0.01 0.03 -0.04 0.93 0.93 1gh1A5 ILE 81 HD13 0.02 0.03 -0.09 -0.04 0.88 0.79 1gh1A5 SER 82 H 0.03 0.56 -0.02 -0.55 8.46 8.48 1gh1A5 SER 82 HA 0.00 0.17 0.41 -0.75 4.49 4.32 1gh1A5 SER 82 HB2 -0.01 0.11 -0.20 -0.04 3.95 3.81 1gh1A5 SER 82 HB3 0.01 -0.05 -0.22 -0.04 3.93 3.62 1gh1A5 LEU 83 H 0.00 0.18 0.04 -0.55 8.37 8.05 1gh1A5 LEU 83 HA 0.01 0.22 0.81 -0.75 4.35 4.64 1gh1A5 LEU 83 HB2 0.00 0.00 0.08 -0.04 1.64 1.69 1gh1A5 LEU 83 HB3 0.00 0.03 0.18 -0.04 1.64 1.82 1gh1A5 LEU 83 HG 0.01 -0.12 -0.36 -0.04 1.64 1.13 1gh1A5 LEU 83 HD13 0.00 0.02 -0.04 -0.04 0.93 0.88 1gh1A5 LEU 83 HD23 0.00 0.04 -0.05 -0.04 0.89 0.84 1gh1A5 ASN 84 H 0.01 0.05 -0.28 -0.55 8.53 7.77 1gh1A5 ASN 84 HA 0.01 0.25 0.80 -0.75 4.76 5.06 1gh1A5 ASN 84 HB2 0.00 -0.06 0.02 -0.04 2.88 2.80 1gh1A5 ASN 84 HB3 0.00 0.04 0.14 -0.04 2.79 2.94 1gh1A5 ASN 84 HD21 0.00 0.01 -0.00 -0.04 7.03 7.00 1gh1A5 ASN 84 HD22 0.00 0.01 -0.04 -0.04 7.74 7.67 1gh1A5 ILE 85 H 0.02 0.23 -0.21 -0.55 8.25 7.74 1gh1A5 ILE 85 HA 0.02 0.18 0.67 -0.75 4.18 4.30 1gh1A5 ILE 85 HB 0.07 0.25 0.03 -0.04 1.89 2.20 1gh1A5 ILE 85 HG12 0.07 0.01 -0.13 -0.04 1.49 1.40 1gh1A5 ILE 85 HG13 0.13 -0.15 0.01 -0.04 1.21 1.16 1gh1A5 ILE 85 HG23 0.02 -0.04 -0.32 -0.04 0.93 0.55 1gh1A5 ILE 85 HD13 0.04 0.03 -0.19 -0.04 0.88 0.71 1gh1A5 ASP 86 H 0.02 0.27 0.04 -0.55 8.40 8.19 1gh1A5 ASP 86 HA -0.01 0.10 0.85 -0.75 4.63 4.82 1gh1A5 ASP 86 HB2 0.01 0.03 0.09 -0.04 2.71 2.80 1gh1A5 ASP 86 HB3 -0.00 0.01 -0.04 -0.04 2.70 2.63 1gh1A5 CYS 87 H -0.05 0.16 0.00 -0.55 8.50 8.07 1gh1A5 CYS 87 HA -0.02 0.18 0.37 -0.75 4.58 4.36 1gh1A5 CYS 87 HB2 -0.16 -0.19 0.10 -0.04 2.97 2.68 1gh1A5 CYS 87 HB3 -0.22 -0.00 -0.14 -0.04 2.97 2.57 1gh1A5 SER 88 H -0.05 -0.05 -0.17 -0.55 8.46 7.64 1gh1A5 SER 88 HA -0.02 0.12 0.28 -0.75 4.49 4.12 1gh1A5 SER 88 HB2 -0.02 0.23 0.27 -0.04 3.95 4.39 1gh1A5 SER 88 HB3 -0.04 -0.18 -0.25 -0.04 3.93 3.42 1gh1A5 ARG 89 H -0.05 0.07 -0.04 -0.55 8.46 7.89 1gh1A5 ARG 89 HA -0.03 0.19 0.51 -0.75 4.34 4.25 1gh1A5 ARG 89 HB2 -0.02 0.06 -0.28 -0.04 1.90 1.61 1gh1A5 ARG 89 HB3 -0.03 -0.02 0.07 -0.04 1.80 1.78 1gh1A5 ARG 89 HG2 -0.02 -0.01 0.14 -0.04 1.67 1.73 1gh1A5 ARG 89 HG3 -0.02 0.06 0.12 -0.04 1.67 1.79 1gh1A5 ARG 89 HD2 -0.01 0.01 0.00 -0.04 3.22 3.18 1gh1A5 ARG 89 HD3 -0.02 -0.03 0.03 -0.04 3.22 3.17 1gh1A5 VAL 90 H -0.06 -0.07 -0.02 -0.55 8.24 7.54 1gh1A5 VAL 90 HA -0.07 0.21 0.42 -0.75 4.13 3.94 1gh1A5 VAL 90 HB -0.16 -0.05 0.03 -0.04 2.12 1.91 1gh1A5 VAL 90 HG13 -0.08 -0.00 0.03 -0.04 0.97 0.88 1gh1A5 VAL 90 HG23 -0.10 0.06 -0.13 -0.04 0.95 0.74