============================================================================= 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 5.200 9.379 7.709 -99.200 -91.000 TYR 16 0.840 4.878 -0.987 -11.624 -99.200 -91.000 HIS 35 0.900 5.093 -5.608 6.615 -99.200 -91.000 HIS 59 0.900 -14.666 3.020 -12.290 -99.200 -91.000 TYR 79 0.840 -2.351 -3.141 4.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gh1A2 ILE 1 HA 0.02 -0.09 0.18 -0.75 4.18 3.54 1gh1A2 ILE 1 HB 0.02 0.02 0.10 -0.04 1.89 1.99 1gh1A2 ILE 1 HG12 0.01 0.04 0.02 -0.04 1.49 1.52 1gh1A2 ILE 1 HG13 0.01 0.03 0.00 -0.04 1.21 1.21 1gh1A2 ILE 1 HG23 0.02 -0.03 0.01 -0.04 0.93 0.90 1gh1A2 ILE 1 HD13 0.01 -0.00 -0.05 -0.04 0.88 0.79 1gh1A2 ASP 2 H 0.02 0.16 0.03 -0.55 8.40 8.06 1gh1A2 ASP 2 HA 0.01 0.24 0.72 -0.75 4.63 4.85 1gh1A2 ASP 2 HB2 0.01 -0.02 0.14 -0.04 2.71 2.80 1gh1A2 ASP 2 HB3 0.01 0.06 0.12 -0.04 2.70 2.84 1gh1A2 CYS 3 H 0.02 0.38 -0.63 -0.55 8.50 7.71 1gh1A2 CYS 3 HA 0.03 -0.11 0.19 -0.75 4.58 3.93 1gh1A2 CYS 3 HB2 -0.00 0.09 -0.13 -0.04 2.97 2.89 1gh1A2 CYS 3 HB3 0.00 0.21 -0.03 -0.04 2.97 3.11 1gh1A2 GLY 4 H 0.04 -0.02 -0.45 -0.55 8.43 7.45 1gh1A2 GLY 4 HA2 0.01 0.25 0.55 -0.51 4.01 4.31 1gh1A2 GLY 4 HA3 0.03 0.04 0.22 -0.51 4.01 3.79 1gh1A2 HIS 5 H 0.11 -0.09 -0.04 -0.55 8.41 7.84 1gh1A2 HIS 5 HA 0.01 0.28 0.80 -0.75 4.63 4.96 1gh1A2 HIS 5 HB2 0.01 0.04 -0.04 -0.04 3.26 3.23 1gh1A2 HIS 5 HB3 0.01 -0.00 -0.03 -0.04 3.20 3.14 1gh1A2 HIS 5 HD2 0.01 0.02 -0.03 -0.04 6.97 6.92 1gh1A2 HIS 5 HE1 0.01 0.03 -0.06 -0.04 7.75 7.69 1gh1A2 VAL 6 H 0.12 -0.08 -0.05 -0.55 8.24 7.68 1gh1A2 VAL 6 HA 0.12 0.14 0.40 -0.75 4.13 4.03 1gh1A2 VAL 6 HB 0.04 0.01 -0.01 -0.04 2.12 2.12 1gh1A2 VAL 6 HG13 0.06 0.02 -0.01 -0.04 0.97 1.00 1gh1A2 VAL 6 HG23 0.05 -0.00 0.03 -0.04 0.95 0.98 1gh1A2 ASP 7 H 0.04 0.10 -0.51 -0.55 8.40 7.48 1gh1A2 ASP 7 HA 0.02 0.08 0.30 -0.75 4.63 4.27 1gh1A2 ASP 7 HB2 0.00 0.19 0.07 -0.04 2.71 2.93 1gh1A2 ASP 7 HB3 -0.00 0.00 -0.08 -0.04 2.70 2.58 1gh1A2 SER 8 H -0.01 0.15 -0.41 -0.55 8.46 7.65 1gh1A2 SER 8 HA -0.01 0.07 0.39 -0.75 4.49 4.19 1gh1A2 SER 8 HB2 -0.09 0.02 0.06 -0.04 3.95 3.89 1gh1A2 SER 8 HB3 -0.15 0.09 0.01 -0.04 3.93 3.84 1gh1A2 LEU 9 H 0.08 0.25 -0.45 -0.55 8.37 7.71 1gh1A2 LEU 9 HA 0.08 0.07 0.54 -0.75 4.35 4.29 1gh1A2 LEU 9 HB2 0.11 0.04 0.18 -0.04 1.64 1.93 1gh1A2 LEU 9 HB3 0.09 0.00 -0.09 -0.04 1.64 1.60 1gh1A2 LEU 9 HG 0.36 0.09 -0.05 -0.04 1.64 1.99 1gh1A2 LEU 9 HD13 0.02 -0.04 -0.09 -0.04 0.93 0.78 1gh1A2 LEU 9 HD23 0.14 0.05 -0.01 -0.04 0.89 1.03 1gh1A2 VAL 10 H 0.05 0.54 -0.09 -0.55 8.24 8.20 1gh1A2 VAL 10 HA 0.05 0.06 0.62 -0.75 4.13 4.11 1gh1A2 VAL 10 HB 0.04 -0.07 0.03 -0.04 2.12 2.08 1gh1A2 VAL 10 HG13 0.07 0.02 -0.04 -0.04 0.97 0.97 1gh1A2 VAL 10 HG23 0.02 0.06 -0.13 -0.04 0.95 0.87 1gh1A2 ARG 11 H 0.03 0.22 -0.40 -0.55 8.46 7.76 1gh1A2 ARG 11 HA 0.02 0.02 0.43 -0.75 4.34 4.05 1gh1A2 ARG 11 HB2 0.01 0.10 0.18 -0.04 1.90 2.16 1gh1A2 ARG 11 HB3 0.01 -0.02 -0.06 -0.04 1.80 1.69 1gh1A2 ARG 11 HG2 0.00 -0.04 -0.05 -0.04 1.67 1.54 1gh1A2 ARG 11 HG3 0.01 -0.04 -0.00 -0.04 1.67 1.59 1gh1A2 ARG 11 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.12 1gh1A2 ARG 11 HD3 0.01 0.18 0.01 -0.04 3.22 3.37 1gh1A2 PRO 12 HA 0.03 0.11 0.41 -0.51 4.44 4.47 1gh1A2 PRO 12 HB2 0.03 -0.19 -0.21 -0.04 2.28 1.88 1gh1A2 PRO 12 HB3 0.02 0.03 -0.01 -0.04 2.02 2.03 1gh1A2 PRO 12 HG2 0.04 0.05 -0.13 -0.04 2.03 1.95 1gh1A2 PRO 12 HG3 0.04 0.05 -0.11 -0.04 2.03 1.96 1gh1A2 PRO 12 HD2 0.04 -0.04 -0.66 -0.04 3.68 2.97 1gh1A2 PRO 12 HD3 0.02 0.22 0.03 -0.04 3.65 3.89 1gh1A2 CYS 13 H 0.05 0.33 -0.35 -0.55 8.50 7.97 1gh1A2 CYS 13 HA 0.08 -0.00 0.52 -0.75 4.58 4.42 1gh1A2 CYS 13 HB2 0.05 0.18 0.11 -0.04 2.97 3.27 1gh1A2 CYS 13 HB3 0.07 -0.02 0.11 -0.04 2.97 3.09 1gh1A2 LEU 14 H 0.04 0.38 -0.35 -0.55 8.37 7.89 1gh1A2 LEU 14 HA 0.02 -0.03 0.44 -0.75 4.35 4.03 1gh1A2 LEU 14 HB2 0.02 0.28 0.14 -0.04 1.64 2.04 1gh1A2 LEU 14 HB3 0.01 -0.02 -0.04 -0.04 1.64 1.56 1gh1A2 LEU 14 HG 0.02 0.05 0.07 -0.04 1.64 1.73 1gh1A2 LEU 14 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 1gh1A2 LEU 14 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1gh1A2 SER 15 H 0.05 0.28 -0.40 -0.55 8.46 7.84 1gh1A2 SER 15 HA 0.04 0.04 0.31 -0.75 4.49 4.12 1gh1A2 SER 15 HB2 0.04 -0.02 0.16 -0.04 3.95 4.09 1gh1A2 SER 15 HB3 0.06 0.12 0.14 -0.04 3.93 4.21 1gh1A2 TYR 16 H 0.14 0.26 -0.65 -0.55 8.29 7.49 1gh1A2 TYR 16 HA 0.01 0.30 0.57 -0.75 4.56 4.68 1gh1A2 TYR 16 HB2 0.01 -0.15 -0.17 -0.04 3.06 2.71 1gh1A2 TYR 16 HB3 0.01 0.09 0.07 -0.04 2.98 3.11 1gh1A2 TYR 16 HD2 0.01 0.09 -0.02 -0.04 7.15 7.19 1gh1A2 TYR 16 HE2 0.01 0.02 -0.10 -0.04 6.85 6.74 1gh1A2 VAL 17 H 0.01 0.27 0.05 -0.55 8.24 8.02 1gh1A2 VAL 17 HA -0.29 -0.10 0.38 -0.75 4.13 3.37 1gh1A2 VAL 17 HB -0.04 0.08 0.12 -0.04 2.12 2.25 1gh1A2 VAL 17 HG13 -0.08 -0.04 0.15 -0.04 0.97 0.96 1gh1A2 VAL 17 HG23 -0.04 0.05 0.03 -0.04 0.95 0.94 1gh1A2 GLN 18 H -0.01 0.51 -0.36 -0.55 8.47 8.06 1gh1A2 GLN 18 HA -0.02 0.03 0.44 -0.75 4.36 4.05 1gh1A2 GLN 18 HB2 0.01 -0.00 0.00 -0.04 2.15 2.11 1gh1A2 GLN 18 HB3 0.00 -0.02 0.02 -0.04 2.02 1.98 1gh1A2 GLN 18 HG2 0.04 0.05 -0.28 -0.04 2.40 2.17 1gh1A2 GLN 18 HG3 0.03 -0.04 -0.27 -0.04 2.39 2.08 1gh1A2 GLN 18 HE21 0.01 0.00 -0.05 -0.04 6.97 6.89 1gh1A2 GLN 18 HE22 0.02 -0.05 -0.04 -0.04 7.69 7.57 1gh1A2 GLY 19 H -0.02 0.35 -0.45 -0.55 8.43 7.77 1gh1A2 GLY 19 HA2 -0.00 -0.03 0.26 -0.51 4.01 3.73 1gh1A2 GLY 19 HA3 -0.00 0.12 0.78 -0.51 4.01 4.39 1gh1A2 GLY 20 H 0.11 0.15 0.13 -0.55 8.43 8.28 1gh1A2 GLY 20 HA2 0.06 0.12 0.75 -0.51 4.01 4.42 1gh1A2 GLY 20 HA3 0.05 0.05 0.30 -0.51 4.01 3.90 1gh1A2 PRO 21 HA 0.01 0.05 0.52 -0.51 4.44 4.51 1gh1A2 PRO 21 HB2 -0.00 0.00 0.01 -0.04 2.28 2.26 1gh1A2 PRO 21 HB3 0.01 0.00 0.11 -0.04 2.02 2.10 1gh1A2 PRO 21 HG2 0.02 0.04 0.15 -0.04 2.03 2.20 1gh1A2 PRO 21 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 1gh1A2 PRO 21 HD2 0.03 0.11 0.24 -0.04 3.68 4.02 1gh1A2 PRO 21 HD3 0.03 0.11 0.19 -0.04 3.65 3.94 1gh1A2 GLY 22 H -0.09 0.25 0.21 -0.55 8.43 8.26 1gh1A2 GLY 22 HA2 -0.01 0.04 0.06 -0.51 4.01 3.58 1gh1A2 GLY 22 HA3 0.04 0.14 0.32 -0.51 4.01 4.01 1gh1A2 PRO 23 HA 0.10 0.08 0.29 -0.51 4.44 4.41 1gh1A2 PRO 23 HB2 0.06 0.03 0.03 -0.04 2.28 2.37 1gh1A2 PRO 23 HB3 0.16 0.08 0.21 -0.04 2.02 2.43 1gh1A2 PRO 23 HG2 0.01 -0.07 0.20 -0.04 2.03 2.13 1gh1A2 PRO 23 HG3 0.07 0.08 0.13 -0.04 2.03 2.26 1gh1A2 PRO 23 HD2 -0.11 0.15 0.32 -0.04 3.68 3.99 1gh1A2 PRO 23 HD3 -0.17 0.14 0.20 -0.04 3.65 3.78 1gh1A2 SER 24 H 0.00 0.29 0.15 -0.55 8.46 8.36 1gh1A2 SER 24 HA 0.00 0.14 0.40 -0.75 4.49 4.27 1gh1A2 SER 24 HB2 0.01 -0.09 0.15 -0.04 3.95 3.98 1gh1A2 SER 24 HB3 0.02 0.43 0.16 -0.04 3.93 4.49 1gh1A2 GLY 25 H 0.00 0.27 0.16 -0.55 8.43 8.32 1gh1A2 GLY 25 HA2 0.00 0.16 0.54 -0.51 4.01 4.20 1gh1A2 GLY 25 HA3 0.00 0.11 0.37 -0.51 4.01 3.98 1gh1A2 GLN 26 H 0.01 -0.01 -0.50 -0.55 8.47 7.43 1gh1A2 GLN 26 HA 0.02 0.17 0.80 -0.75 4.36 4.59 1gh1A2 GLN 26 HB2 0.02 0.02 -0.00 -0.04 2.15 2.15 1gh1A2 GLN 26 HB3 0.03 0.07 0.03 -0.04 2.02 2.10 1gh1A2 GLN 26 HG2 0.02 0.05 -0.09 -0.04 2.40 2.34 1gh1A2 GLN 26 HG3 0.01 -0.04 -0.07 -0.04 2.39 2.25 1gh1A2 GLN 26 HE21 0.02 -0.00 -0.03 -0.04 6.97 6.92 1gh1A2 GLN 26 HE22 0.02 0.03 -0.02 -0.04 7.69 7.68 1gh1A2 CYS 27 H 0.02 0.12 -0.27 -0.55 8.50 7.82 1gh1A2 CYS 27 HA 0.04 0.11 0.34 -0.75 4.58 4.32 1gh1A2 CYS 27 HB2 0.04 0.00 -0.20 -0.04 2.97 2.77 1gh1A2 CYS 27 HB3 0.03 0.13 0.11 -0.04 2.97 3.19 1gh1A2 CYS 28 H 0.02 0.14 -0.42 -0.55 8.50 7.69 1gh1A2 CYS 28 HA 0.03 0.14 0.57 -0.75 4.58 4.57 1gh1A2 CYS 28 HB2 0.01 -0.01 0.11 -0.04 2.97 3.04 1gh1A2 CYS 28 HB3 0.01 0.10 -0.02 -0.04 2.97 3.01 1gh1A2 ASP 29 H 0.01 0.23 -0.01 -0.55 8.40 8.09 1gh1A2 ASP 29 HA 0.01 0.08 0.37 -0.75 4.63 4.34 1gh1A2 ASP 29 HB2 0.01 0.10 0.19 -0.04 2.71 2.97 1gh1A2 ASP 29 HB3 0.02 0.01 0.00 -0.04 2.70 2.69 1gh1A2 GLY 30 H 0.03 0.30 -0.37 -0.55 8.43 7.84 1gh1A2 GLY 30 HA2 0.04 0.00 0.44 -0.51 4.01 3.99 1gh1A2 GLY 30 HA3 0.05 0.17 0.33 -0.51 4.01 4.04 1gh1A2 VAL 31 H 0.04 0.37 -0.17 -0.55 8.24 7.93 1gh1A2 VAL 31 HA 0.06 -0.02 0.46 -0.75 4.13 3.88 1gh1A2 VAL 31 HB 0.05 0.22 0.23 -0.04 2.12 2.58 1gh1A2 VAL 31 HG13 0.06 -0.03 -0.02 -0.04 0.97 0.94 1gh1A2 VAL 31 HG23 0.06 -0.05 0.09 -0.04 0.95 1.01 1gh1A2 LYS 32 H 0.03 0.73 -0.12 -0.55 8.42 8.51 1gh1A2 LYS 32 HA 0.03 0.01 0.33 -0.75 4.32 3.94 1gh1A2 LYS 32 HB2 0.01 0.03 0.03 -0.04 1.87 1.90 1gh1A2 LYS 32 HB3 0.01 0.01 0.09 -0.04 1.79 1.86 1gh1A2 LYS 32 HG2 -0.02 -0.03 -0.20 -0.04 1.46 1.17 1gh1A2 LYS 32 HG3 -0.02 0.02 -0.01 -0.04 1.46 1.40 1gh1A2 LYS 32 HD2 -0.02 0.01 -0.05 -0.04 1.69 1.59 1gh1A2 LYS 32 HD3 -0.01 -0.01 -0.10 -0.04 1.68 1.52 1gh1A2 LYS 32 HE2 0.00 0.03 -0.00 -0.04 2.99 2.98 1gh1A2 LYS 32 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1gh1A2 ASN 33 H 0.02 0.38 -0.41 -0.55 8.53 7.98 1gh1A2 ASN 33 HA 0.00 0.01 0.36 -0.75 4.76 4.38 1gh1A2 ASN 33 HB2 0.02 0.23 0.22 -0.04 2.88 3.30 1gh1A2 ASN 33 HB3 -0.01 -0.08 -0.03 -0.04 2.79 2.63 1gh1A2 ASN 33 HD21 0.01 0.61 0.18 -0.04 7.03 7.79 1gh1A2 ASN 33 HD22 0.00 -0.10 0.03 -0.04 7.74 7.63 1gh1A2 LEU 34 H 0.03 0.45 -0.19 -0.55 8.37 8.12 1gh1A2 LEU 34 HA 0.01 -0.07 0.36 -0.75 4.35 3.90 1gh1A2 LEU 34 HB2 0.05 0.01 0.13 -0.04 1.64 1.78 1gh1A2 LEU 34 HB3 0.06 0.15 0.23 -0.04 1.64 2.04 1gh1A2 LEU 34 HG 0.05 0.05 -0.24 -0.04 1.64 1.46 1gh1A2 LEU 34 HD13 0.04 -0.04 0.02 -0.04 0.93 0.91 1gh1A2 LEU 34 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.90 1gh1A2 HIS 35 H 0.11 0.72 -0.04 -0.55 8.41 8.66 1gh1A2 HIS 35 HA -0.03 -0.05 0.35 -0.75 4.63 4.15 1gh1A2 HIS 35 HB2 -0.04 -0.06 0.08 -0.04 3.26 3.21 1gh1A2 HIS 35 HB3 -0.02 0.09 0.12 -0.04 3.20 3.34 1gh1A2 HIS 35 HD2 -0.06 -0.00 -0.14 -0.04 6.97 6.73 1gh1A2 HIS 35 HE1 -0.05 -0.01 -0.01 -0.04 7.75 7.64 1gh1A2 ASN 36 H 0.06 0.58 -0.15 -0.55 8.53 8.48 1gh1A2 ASN 36 HA -0.03 0.00 0.36 -0.75 4.76 4.33 1gh1A2 ASN 36 HB2 -0.04 0.08 0.10 -0.04 2.88 2.98 1gh1A2 ASN 36 HB3 -0.01 0.05 0.10 -0.04 2.79 2.89 1gh1A2 ASN 36 HD21 -0.06 0.02 -0.00 -0.04 7.03 6.94 1gh1A2 ASN 36 HD22 -0.04 -0.05 -0.01 -0.04 7.74 7.60 1gh1A2 GLN 37 H 0.03 0.69 -0.13 -0.55 8.47 8.51 1gh1A2 GLN 37 HA 0.00 -0.03 0.46 -0.75 4.36 4.04 1gh1A2 GLN 37 HB2 -0.02 0.01 0.10 -0.04 2.15 2.20 1gh1A2 GLN 37 HB3 0.00 0.11 0.19 -0.04 2.02 2.27 1gh1A2 GLN 37 HG2 -0.01 -0.08 -0.16 -0.04 2.40 2.11 1gh1A2 GLN 37 HG3 -0.02 -0.03 0.08 -0.04 2.39 2.38 1gh1A2 GLN 37 HE21 -0.09 -0.04 -0.03 -0.04 6.97 6.77 1gh1A2 GLN 37 HE22 -0.04 -0.02 -0.01 -0.04 7.69 7.58 1gh1A2 ALA 38 H 0.05 0.70 -0.21 -0.55 8.40 8.40 1gh1A2 ALA 38 HA 0.02 -0.19 0.44 -0.75 4.34 3.86 1gh1A2 ALA 38 HB3 0.03 0.01 0.04 -0.04 1.41 1.44 1gh1A2 ARG 39 H 0.02 0.45 0.36 -0.55 8.46 8.75 1gh1A2 ARG 39 HA 0.03 0.23 0.70 -0.75 4.34 4.55 1gh1A2 ARG 39 HB2 0.01 -0.04 0.13 -0.04 1.90 1.97 1gh1A2 ARG 39 HB3 0.01 -0.08 0.16 -0.04 1.80 1.86 1gh1A2 ARG 39 HG2 0.02 0.02 -0.04 -0.04 1.67 1.63 1gh1A2 ARG 39 HG3 0.02 0.27 -0.11 -0.04 1.67 1.80 1gh1A2 ARG 39 HD2 0.00 -0.10 0.05 -0.04 3.22 3.13 1gh1A2 ARG 39 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.20 1gh1A2 SER 40 H 0.02 -0.03 -0.17 -0.55 8.46 7.73 1gh1A2 SER 40 HA 0.01 0.31 0.86 -0.75 4.49 4.92 1gh1A2 SER 40 HB2 0.01 -0.04 0.20 -0.04 3.95 4.08 1gh1A2 SER 40 HB3 0.01 0.13 0.04 -0.04 3.93 4.07 1gh1A2 GLN 41 H 0.01 0.16 0.19 -0.55 8.47 8.29 1gh1A2 GLN 41 HA 0.02 0.22 0.69 -0.75 4.36 4.53 1gh1A2 GLN 41 HB2 0.01 0.07 0.10 -0.04 2.15 2.29 1gh1A2 GLN 41 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 1gh1A2 GLN 41 HG2 0.02 -0.02 -0.03 -0.04 2.40 2.33 1gh1A2 GLN 41 HG3 0.02 -0.02 0.03 -0.04 2.39 2.37 1gh1A2 GLN 41 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 1gh1A2 GLN 41 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 1gh1A2 SER 42 H 0.01 0.06 0.09 -0.55 8.46 8.08 1gh1A2 SER 42 HA 0.01 0.13 0.42 -0.75 4.49 4.30 1gh1A2 SER 42 HB2 0.01 0.10 -0.01 -0.04 3.95 4.01 1gh1A2 SER 42 HB3 0.01 0.09 0.12 -0.04 3.93 4.11 1gh1A2 ASP 43 H 0.02 0.07 -0.28 -0.55 8.40 7.66 1gh1A2 ASP 43 HA 0.03 0.08 0.49 -0.75 4.63 4.47 1gh1A2 ASP 43 HB2 0.02 -0.01 0.07 -0.04 2.71 2.75 1gh1A2 ASP 43 HB3 0.03 0.09 -0.02 -0.04 2.70 2.75 1gh1A2 ARG 44 H 0.04 0.14 -0.63 -0.55 8.46 7.45 1gh1A2 ARG 44 HA 0.13 0.13 0.63 -0.75 4.34 4.48 1gh1A2 ARG 44 HB2 0.03 0.16 0.14 -0.04 1.90 2.18 1gh1A2 ARG 44 HB3 0.07 -0.10 -0.03 -0.04 1.80 1.70 1gh1A2 ARG 44 HG2 -0.08 -0.10 0.04 -0.04 1.67 1.49 1gh1A2 ARG 44 HG3 -0.06 0.01 0.03 -0.04 1.67 1.61 1gh1A2 ARG 44 HD2 -0.07 0.06 0.05 -0.04 3.22 3.21 1gh1A2 ARG 44 HD3 -0.00 0.19 0.01 -0.04 3.22 3.38 1gh1A2 GLN 45 H 0.04 0.53 0.01 -0.55 8.47 8.51 1gh1A2 GLN 45 HA 0.02 0.12 0.64 -0.75 4.36 4.38 1gh1A2 GLN 45 HB2 0.02 0.12 0.17 -0.04 2.15 2.42 1gh1A2 GLN 45 HB3 0.00 -0.02 0.03 -0.04 2.02 1.99 1gh1A2 GLN 45 HG2 0.01 -0.06 0.08 -0.04 2.40 2.38 1gh1A2 GLN 45 HG3 0.01 0.16 0.19 -0.04 2.39 2.70 1gh1A2 GLN 45 HE21 0.01 -0.07 0.16 -0.04 6.97 7.03 1gh1A2 GLN 45 HE22 0.02 0.22 0.03 -0.04 7.69 7.92 1gh1A2 SER 46 H 0.02 0.60 0.02 -0.55 8.46 8.55 1gh1A2 SER 46 HA -0.01 0.05 0.42 -0.75 4.49 4.19 1gh1A2 SER 46 HB2 0.02 -0.09 0.20 -0.04 3.95 4.03 1gh1A2 SER 46 HB3 0.01 -0.02 0.13 -0.04 3.93 4.00 1gh1A2 ALA 47 H 0.04 0.37 -0.21 -0.55 8.40 8.05 1gh1A2 ALA 47 HA 0.01 -0.09 0.34 -0.75 4.34 3.85 1gh1A2 ALA 47 HB3 0.15 0.04 0.10 -0.04 1.41 1.65 1gh1A2 CYS 48 H -0.14 0.33 -0.56 -0.55 8.50 7.59 1gh1A2 CYS 48 HA -1.12 -0.03 0.33 -0.75 4.58 3.00 1gh1A2 CYS 48 HB2 -0.54 0.10 0.15 -0.04 2.97 2.64 1gh1A2 CYS 48 HB3 -0.21 0.25 0.18 -0.04 2.97 3.15 1gh1A2 ASN 49 H -0.13 0.50 -0.18 -0.55 8.53 8.17 1gh1A2 ASN 49 HA -0.09 -0.03 0.35 -0.75 4.76 4.24 1gh1A2 ASN 49 HB2 -0.05 0.16 0.12 -0.04 2.88 3.08 1gh1A2 ASN 49 HB3 -0.04 -0.05 0.03 -0.04 2.79 2.69 1gh1A2 ASN 49 HD21 -0.04 0.02 0.00 -0.04 7.03 6.97 1gh1A2 ASN 49 HD22 -0.05 -0.05 0.02 -0.04 7.74 7.62 1gh1A2 CYS 50 H -0.08 0.39 -0.45 -0.55 8.50 7.82 1gh1A2 CYS 50 HA -0.03 0.03 0.37 -0.75 4.58 4.19 1gh1A2 CYS 50 HB2 -0.02 0.23 0.09 -0.04 2.97 3.22 1gh1A2 CYS 50 HB3 -0.00 -0.05 -0.11 -0.04 2.97 2.77 1gh1A2 LEU 51 H -0.11 0.44 -0.11 -0.55 8.37 8.04 1gh1A2 LEU 51 HA -0.02 0.03 0.51 -0.75 4.35 4.12 1gh1A2 LEU 51 HB2 -0.13 0.09 0.15 -0.04 1.64 1.71 1gh1A2 LEU 51 HB3 -0.02 -0.08 -0.15 -0.04 1.64 1.35 1gh1A2 LEU 51 HG 0.01 -0.05 -0.10 -0.04 1.64 1.46 1gh1A2 LEU 51 HD13 -0.06 0.01 -0.05 -0.04 0.93 0.78 1gh1A2 LEU 51 HD23 0.10 -0.02 -0.23 -0.04 0.89 0.70 1gh1A2 LYS 52 H -0.13 0.70 0.10 -0.55 8.42 8.54 1gh1A2 LYS 52 HA -0.05 0.11 0.42 -0.75 4.32 4.04 1gh1A2 LYS 52 HB2 -0.12 0.02 0.05 -0.04 1.87 1.78 1gh1A2 LYS 52 HB3 -0.08 -0.03 0.06 -0.04 1.79 1.69 1gh1A2 LYS 52 HG2 -0.04 -0.01 -0.10 -0.04 1.46 1.27 1gh1A2 LYS 52 HG3 -0.05 0.00 0.05 -0.04 1.46 1.43 1gh1A2 LYS 52 HD2 -0.07 -0.01 -0.10 -0.04 1.69 1.46 1gh1A2 LYS 52 HD3 -0.05 -0.01 -0.08 -0.04 1.68 1.50 1gh1A2 LYS 52 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.87 1gh1A2 LYS 52 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.86 1gh1A2 GLY 53 H -0.05 0.62 -0.14 -0.55 8.43 8.30 1gh1A2 GLY 53 HA2 -0.02 -0.02 0.34 -0.51 4.01 3.79 1gh1A2 GLY 53 HA3 -0.03 0.08 0.28 -0.51 4.01 3.83 1gh1A2 ILE 54 H -0.02 0.33 -0.42 -0.55 8.25 7.58 1gh1A2 ILE 54 HA -0.01 0.03 0.40 -0.75 4.18 3.85 1gh1A2 ILE 54 HB -0.01 0.09 0.27 -0.04 1.89 2.19 1gh1A2 ILE 54 HG12 -0.00 -0.07 0.02 -0.04 1.49 1.39 1gh1A2 ILE 54 HG13 -0.01 0.10 0.12 -0.04 1.21 1.38 1gh1A2 ILE 54 HG23 -0.00 -0.02 -0.16 -0.04 0.93 0.71 1gh1A2 ILE 54 HD13 -0.00 -0.05 -0.05 -0.04 0.88 0.74 1gh1A2 ALA 55 H -0.02 0.69 0.05 -0.55 8.40 8.58 1gh1A2 ALA 55 HA -0.01 -0.03 0.24 -0.75 4.34 3.79 1gh1A2 ALA 55 HB3 -0.02 -0.00 -0.08 -0.04 1.41 1.26 1gh1A2 ARG 56 H -0.01 0.55 -0.53 -0.55 8.46 7.91 1gh1A2 ARG 56 HA 0.01 -0.07 0.33 -0.75 4.34 3.85 1gh1A2 ARG 56 HB2 -0.01 0.04 0.07 -0.04 1.90 1.96 1gh1A2 ARG 56 HB3 -0.01 0.23 0.06 -0.04 1.80 2.04 1gh1A2 ARG 56 HG2 -0.00 -0.05 -0.01 -0.04 1.67 1.57 1gh1A2 ARG 56 HG3 0.01 -0.00 -0.10 -0.04 1.67 1.53 1gh1A2 ARG 56 HD2 0.02 -0.02 0.17 -0.04 3.22 3.36 1gh1A2 ARG 56 HD3 0.00 -0.02 0.04 -0.04 3.22 3.20 1gh1A2 GLY 57 H 0.00 0.75 -0.39 -0.55 8.43 8.25 1gh1A2 GLY 57 HA2 0.01 0.09 0.71 -0.51 4.01 4.31 1gh1A2 GLY 57 HA3 0.01 -0.02 0.35 -0.51 4.01 3.84 1gh1A2 ILE 58 H 0.03 0.40 -0.34 -0.55 8.25 7.78 1gh1A2 ILE 58 HA 0.03 0.17 0.87 -0.75 4.18 4.50 1gh1A2 ILE 58 HB 0.01 0.03 -0.05 -0.04 1.89 1.84 1gh1A2 ILE 58 HG12 0.01 0.05 -0.25 -0.04 1.49 1.26 1gh1A2 ILE 58 HG13 0.01 0.19 -0.32 -0.04 1.21 1.04 1gh1A2 ILE 58 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.70 1gh1A2 ILE 58 HD13 -0.00 -0.04 -0.16 -0.04 0.88 0.64 1gh1A2 HIS 59 H 0.06 0.27 0.01 -0.55 8.41 8.20 1gh1A2 HIS 59 HA -0.01 0.01 0.37 -0.75 4.63 4.25 1gh1A2 HIS 59 HB2 -0.01 0.01 -0.25 -0.04 3.26 2.98 1gh1A2 HIS 59 HB3 -0.01 0.11 0.26 -0.04 3.20 3.52 1gh1A2 HIS 59 HD2 -0.01 0.01 -0.05 -0.04 6.97 6.88 1gh1A2 HIS 59 HE1 -0.01 -0.02 0.00 -0.04 7.75 7.68 1gh1A2 ASN 60 H 0.10 0.72 0.12 -0.55 8.53 8.92 1gh1A2 ASN 60 HA -0.07 0.06 0.64 -0.75 4.76 4.64 1gh1A2 ASN 60 HB2 0.05 -0.05 0.12 -0.04 2.88 2.96 1gh1A2 ASN 60 HB3 0.04 0.06 0.24 -0.04 2.79 3.08 1gh1A2 ASN 60 HD21 0.01 0.00 0.11 -0.04 7.03 7.11 1gh1A2 ASN 60 HD22 0.00 0.00 0.02 -0.04 7.74 7.72 1gh1A2 LEU 61 H -0.07 0.28 0.06 -0.55 8.37 8.10 1gh1A2 LEU 61 HA -0.03 0.25 0.76 -0.75 4.35 4.57 1gh1A2 LEU 61 HB2 -0.04 0.03 -0.08 -0.04 1.64 1.51 1gh1A2 LEU 61 HB3 -0.04 -0.04 -0.08 -0.04 1.64 1.43 1gh1A2 LEU 61 HG -0.02 0.04 -0.20 -0.04 1.64 1.43 1gh1A2 LEU 61 HD13 -0.02 0.03 -0.06 -0.04 0.93 0.84 1gh1A2 LEU 61 HD23 -0.03 0.03 -0.00 -0.04 0.89 0.84 1gh1A2 ASN 62 H -0.06 0.25 0.11 -0.55 8.53 8.29 1gh1A2 ASN 62 HA -0.05 0.13 0.95 -0.75 4.76 5.04 1gh1A2 ASN 62 HB2 -0.07 0.19 -0.05 -0.04 2.88 2.91 1gh1A2 ASN 62 HB3 -0.13 0.10 0.31 -0.04 2.79 3.03 1gh1A2 ASN 62 HD21 -0.04 0.16 -0.02 -0.04 7.03 7.08 1gh1A2 ASN 62 HD22 -0.05 -0.04 0.01 -0.04 7.74 7.62 1gh1A2 GLU 63 H -0.05 0.27 0.12 -0.55 8.60 8.39 1gh1A2 GLU 63 HA -0.05 0.11 0.52 -0.75 4.29 4.12 1gh1A2 GLU 63 HB2 -0.03 0.05 0.12 -0.04 2.09 2.19 1gh1A2 GLU 63 HB3 -0.03 0.04 -0.05 -0.04 1.99 1.91 1gh1A2 GLU 63 HG2 -0.03 0.03 -0.02 -0.04 2.34 2.28 1gh1A2 GLU 63 HG3 -0.02 0.05 -0.00 -0.04 2.34 2.32 1gh1A2 ASP 64 H -0.05 0.10 -0.05 -0.55 8.40 7.85 1gh1A2 ASP 64 HA -0.03 0.09 0.32 -0.75 4.63 4.25 1gh1A2 ASP 64 HB2 -0.02 0.04 0.09 -0.04 2.71 2.77 1gh1A2 ASP 64 HB3 -0.05 -0.01 0.09 -0.04 2.70 2.69 1gh1A2 ASN 65 H -0.17 0.10 -0.33 -0.55 8.53 7.58 1gh1A2 ASN 65 HA -0.39 0.11 0.42 -0.75 4.76 4.14 1gh1A2 ASN 65 HB2 -0.44 0.07 0.10 -0.04 2.88 2.57 1gh1A2 ASN 65 HB3 -1.60 -0.01 -0.34 -0.04 2.79 0.80 1gh1A2 ASN 65 HD21 -0.21 0.15 -0.01 -0.04 7.03 6.92 1gh1A2 ASN 65 HD22 -0.09 -0.02 -0.02 -0.04 7.74 7.58 1gh1A2 ALA 66 H -0.16 0.39 -0.08 -0.55 8.40 8.01 1gh1A2 ALA 66 HA -0.05 -0.02 0.41 -0.75 4.34 3.92 1gh1A2 ALA 66 HB3 -0.04 0.01 0.12 -0.04 1.41 1.46 1gh1A2 ARG 67 H -0.04 0.63 -0.25 -0.55 8.46 8.25 1gh1A2 ARG 67 HA 0.01 0.04 0.54 -0.75 4.34 4.18 1gh1A2 ARG 67 HB2 -0.01 0.16 0.07 -0.04 1.90 2.08 1gh1A2 ARG 67 HB3 0.01 0.04 -0.05 -0.04 1.80 1.75 1gh1A2 ARG 67 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.60 1gh1A2 ARG 67 HG3 0.01 0.00 0.05 -0.04 1.67 1.69 1gh1A2 ARG 67 HD2 0.01 0.01 -0.07 -0.04 3.22 3.13 1gh1A2 ARG 67 HD3 0.00 -0.04 -0.08 -0.04 3.22 3.06 1gh1A2 SER 68 H 0.00 0.25 -0.46 -0.55 8.46 7.71 1gh1A2 SER 68 HA 0.08 0.01 0.53 -0.75 4.49 4.36 1gh1A2 SER 68 HB2 0.20 0.03 0.21 -0.04 3.95 4.35 1gh1A2 SER 68 HB3 0.23 -0.08 0.14 -0.04 3.93 4.18 1gh1A2 ILE 69 H 0.09 0.27 -0.50 -0.55 8.25 7.56 1gh1A2 ILE 69 HA 0.16 0.03 0.51 -0.75 4.18 4.13 1gh1A2 ILE 69 HB 0.07 0.20 0.20 -0.04 1.89 2.32 1gh1A2 ILE 69 HG12 0.24 -0.08 0.05 -0.04 1.49 1.66 1gh1A2 ILE 69 HG13 0.15 0.23 -0.02 -0.04 1.21 1.54 1gh1A2 ILE 69 HG23 0.08 -0.05 -0.06 -0.04 0.93 0.86 1gh1A2 ILE 69 HD13 0.05 -0.00 0.07 -0.04 0.88 0.95 1gh1A2 PRO 70 HA 0.04 -0.01 0.41 -0.51 4.44 4.37 1gh1A2 PRO 70 HB2 0.02 0.02 0.12 -0.04 2.28 2.41 1gh1A2 PRO 70 HB3 0.03 -0.13 0.20 -0.04 2.02 2.08 1gh1A2 PRO 70 HG2 0.03 0.23 0.13 -0.04 2.03 2.38 1gh1A2 PRO 70 HG3 0.03 0.04 0.10 -0.04 2.03 2.16 1gh1A2 PRO 70 HD2 0.05 0.09 -0.08 -0.04 3.68 3.70 1gh1A2 PRO 70 HD3 0.05 0.08 0.18 -0.04 3.65 3.91 1gh1A2 PRO 71 HA 0.02 0.05 0.44 -0.51 4.44 4.43 1gh1A2 PRO 71 HB2 0.02 0.05 -0.00 -0.04 2.28 2.31 1gh1A2 PRO 71 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 1gh1A2 PRO 71 HG2 0.05 0.08 0.06 -0.04 2.03 2.18 1gh1A2 PRO 71 HG3 0.04 0.11 0.10 -0.04 2.03 2.24 1gh1A2 PRO 71 HD2 0.05 -0.01 -0.53 -0.04 3.68 3.15 1gh1A2 PRO 71 HD3 0.03 0.15 0.14 -0.04 3.65 3.93 1gh1A2 LYS 72 H 0.04 0.33 -0.11 -0.55 8.42 8.13 1gh1A2 LYS 72 HA 0.01 0.02 0.35 -0.75 4.32 3.94 1gh1A2 LYS 72 HB2 -0.01 -0.05 0.06 -0.04 1.87 1.82 1gh1A2 LYS 72 HB3 0.01 -0.02 0.15 -0.04 1.79 1.89 1gh1A2 LYS 72 HG2 0.01 0.01 0.15 -0.04 1.46 1.59 1gh1A2 LYS 72 HG3 0.04 0.13 0.21 -0.04 1.46 1.80 1gh1A2 LYS 72 HD2 0.02 -0.06 0.07 -0.04 1.69 1.69 1gh1A2 LYS 72 HD3 0.00 0.05 -0.42 -0.04 1.68 1.27 1gh1A2 LYS 72 HE2 -0.05 0.00 -0.03 -0.04 2.99 2.87 1gh1A2 LYS 72 HE3 -0.09 0.00 0.05 -0.04 2.99 2.92 1gh1A2 CYS 73 H 0.02 0.24 -0.51 -0.55 8.50 7.70 1gh1A2 CYS 73 HA 0.01 0.02 0.52 -0.75 4.58 4.38 1gh1A2 CYS 73 HB2 0.03 0.18 0.08 -0.04 2.97 3.21 1gh1A2 CYS 73 HB3 0.02 -0.08 0.15 -0.04 2.97 3.02 1gh1A2 GLY 74 H 0.01 0.52 0.12 -0.55 8.43 8.54 1gh1A2 GLY 74 HA2 0.00 0.02 0.32 -0.51 4.01 3.84 1gh1A2 GLY 74 HA3 -0.00 0.14 0.74 -0.51 4.01 4.38 1gh1A2 VAL 75 H 0.01 0.18 0.23 -0.55 8.24 8.12 1gh1A2 VAL 75 HA -0.01 0.24 0.85 -0.75 4.13 4.45 1gh1A2 VAL 75 HB 0.03 -0.07 0.03 -0.04 2.12 2.07 1gh1A2 VAL 75 HG13 0.06 -0.01 -0.23 -0.04 0.97 0.75 1gh1A2 VAL 75 HG23 0.00 0.02 -0.22 -0.04 0.95 0.71 1gh1A2 ASN 76 H 0.02 0.02 0.12 -0.55 8.53 8.15 1gh1A2 ASN 76 HA 0.02 -0.04 0.31 -0.75 4.76 4.30 1gh1A2 ASN 76 HB2 0.01 -0.05 -0.28 -0.04 2.88 2.53 1gh1A2 ASN 76 HB3 0.03 0.18 0.14 -0.04 2.79 3.09 1gh1A2 ASN 76 HD21 0.02 0.02 -0.12 -0.04 7.03 6.91 1gh1A2 ASN 76 HD22 0.01 -0.04 -0.11 -0.04 7.74 7.56 1gh1A2 LEU 77 H 0.02 -0.03 0.07 -0.55 8.37 7.88 1gh1A2 LEU 77 HA -0.05 0.22 0.53 -0.75 4.35 4.29 1gh1A2 LEU 77 HB2 -0.01 -0.08 0.13 -0.04 1.64 1.65 1gh1A2 LEU 77 HB3 -0.13 0.05 0.07 -0.04 1.64 1.59 1gh1A2 LEU 77 HG -0.28 0.03 0.09 -0.04 1.64 1.44 1gh1A2 LEU 77 HD13 0.09 0.02 -0.13 -0.04 0.93 0.87 1gh1A2 LEU 77 HD23 0.03 0.01 0.04 -0.04 0.89 0.93 1gh1A2 PRO 78 HA -0.12 0.12 0.50 -0.51 4.44 4.44 1gh1A2 PRO 78 HB2 -0.22 -0.10 0.08 -0.04 2.28 2.00 1gh1A2 PRO 78 HB3 -0.19 0.10 0.14 -0.04 2.02 2.02 1gh1A2 PRO 78 HG2 -1.26 -0.01 0.03 -0.04 2.03 0.74 1gh1A2 PRO 78 HG3 -0.54 0.09 0.09 -0.04 2.03 1.63 1gh1A2 PRO 78 HD2 -0.64 0.06 0.25 -0.04 3.68 3.31 1gh1A2 PRO 78 HD3 -0.53 0.26 0.22 -0.04 3.65 3.55 1gh1A2 TYR 79 H -0.35 0.19 -0.32 -0.55 8.29 7.26 1gh1A2 TYR 79 HA -0.02 0.05 0.38 -0.75 4.56 4.22 1gh1A2 TYR 79 HB2 -0.02 0.01 0.08 -0.04 3.06 3.09 1gh1A2 TYR 79 HB3 -0.02 0.03 0.01 -0.04 2.98 2.96 1gh1A2 TYR 79 HD2 -0.03 -0.01 -0.29 -0.04 7.15 6.78 1gh1A2 TYR 79 HE2 -0.04 0.06 -0.06 -0.04 6.85 6.77 1gh1A2 THR 80 H 0.14 0.08 0.04 -0.55 8.28 8.00 1gh1A2 THR 80 HA 0.13 0.20 0.64 -0.75 4.39 4.61 1gh1A2 THR 80 HB 0.06 0.15 -0.16 -0.04 4.32 4.32 1gh1A2 THR 80 HG23 0.03 -0.00 -0.28 -0.04 1.22 0.93 1gh1A2 ILE 81 H 0.02 0.18 0.07 -0.55 8.25 7.98 1gh1A2 ILE 81 HA -0.01 0.15 0.55 -0.75 4.18 4.11 1gh1A2 ILE 81 HB -0.01 -0.03 0.23 -0.04 1.89 2.04 1gh1A2 ILE 81 HG12 0.01 0.02 0.02 -0.04 1.49 1.49 1gh1A2 ILE 81 HG13 0.01 0.05 -0.00 -0.04 1.21 1.23 1gh1A2 ILE 81 HG23 -0.01 0.02 0.04 -0.04 0.93 0.94 1gh1A2 ILE 81 HD13 0.03 -0.03 0.03 -0.04 0.88 0.87 1gh1A2 SER 82 H -0.01 0.48 -0.01 -0.55 8.46 8.37 1gh1A2 SER 82 HA -0.02 0.19 0.49 -0.75 4.49 4.39 1gh1A2 SER 82 HB2 -0.01 0.10 -0.27 -0.04 3.95 3.73 1gh1A2 SER 82 HB3 0.01 -0.09 -0.13 -0.04 3.93 3.68 1gh1A2 LEU 83 H -0.01 0.15 0.03 -0.55 8.37 7.99 1gh1A2 LEU 83 HA -0.02 0.20 0.69 -0.75 4.35 4.46 1gh1A2 LEU 83 HB2 -0.02 -0.01 0.07 -0.04 1.64 1.65 1gh1A2 LEU 83 HB3 -0.01 0.05 0.16 -0.04 1.64 1.80 1gh1A2 LEU 83 HG -0.02 -0.16 -0.67 -0.04 1.64 0.75 1gh1A2 LEU 83 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 1gh1A2 LEU 83 HD23 -0.02 0.08 0.02 -0.04 0.89 0.93 1gh1A2 ASN 84 H 0.00 -0.03 -0.03 -0.55 8.53 7.92 1gh1A2 ASN 84 HA -0.00 0.24 0.83 -0.75 4.76 5.08 1gh1A2 ASN 84 HB2 -0.00 0.03 -0.02 -0.04 2.88 2.84 1gh1A2 ASN 84 HB3 0.01 -0.09 0.06 -0.04 2.79 2.72 1gh1A2 ASN 84 HD21 0.01 0.05 0.09 -0.04 7.03 7.14 1gh1A2 ASN 84 HD22 0.01 -0.01 -0.07 -0.04 7.74 7.63 1gh1A2 ILE 85 H 0.02 -0.13 0.05 -0.55 8.25 7.64 1gh1A2 ILE 85 HA 0.03 0.10 0.46 -0.75 4.18 4.01 1gh1A2 ILE 85 HB 0.07 0.01 -0.01 -0.04 1.89 1.92 1gh1A2 ILE 85 HG12 0.12 0.32 0.25 -0.04 1.49 2.15 1gh1A2 ILE 85 HG13 0.05 0.02 0.04 -0.04 1.21 1.28 1gh1A2 ILE 85 HG23 0.13 -0.02 0.07 -0.04 0.93 1.07 1gh1A2 ILE 85 HD13 0.07 -0.06 0.03 -0.04 0.88 0.88 1gh1A2 ASP 86 H 0.03 0.08 0.18 -0.55 8.40 8.14 1gh1A2 ASP 86 HA 0.01 0.26 0.60 -0.75 4.63 4.75 1gh1A2 ASP 86 HB2 0.02 -0.14 0.12 -0.04 2.71 2.67 1gh1A2 ASP 86 HB3 0.01 0.04 0.06 -0.04 2.70 2.76 1gh1A2 CYS 87 H 0.06 0.05 0.05 -0.55 8.50 8.11 1gh1A2 CYS 87 HA 0.10 -0.01 0.23 -0.75 4.58 4.15 1gh1A2 CYS 87 HB2 -0.01 0.27 -0.17 -0.04 2.97 3.02 1gh1A2 CYS 87 HB3 0.00 0.02 0.17 -0.04 2.97 3.12 1gh1A2 SER 88 H 0.02 -0.09 -0.59 -0.55 8.46 7.26 1gh1A2 SER 88 HA 0.01 0.22 0.72 -0.75 4.49 4.68 1gh1A2 SER 88 HB2 0.01 0.13 -0.05 -0.04 3.95 4.00 1gh1A2 SER 88 HB3 0.01 -0.06 0.00 -0.04 3.93 3.84 1gh1A2 ARG 89 H 0.02 -0.02 -0.09 -0.55 8.46 7.82 1gh1A2 ARG 89 HA 0.01 0.22 0.72 -0.75 4.34 4.54 1gh1A2 ARG 89 HB2 0.01 0.03 -0.19 -0.04 1.90 1.71 1gh1A2 ARG 89 HB3 0.01 -0.01 0.10 -0.04 1.80 1.86 1gh1A2 ARG 89 HG2 0.01 0.02 0.12 -0.04 1.67 1.78 1gh1A2 ARG 89 HG3 0.01 0.03 0.05 -0.04 1.67 1.72 1gh1A2 ARG 89 HD2 0.01 -0.01 0.02 -0.04 3.22 3.19 1gh1A2 ARG 89 HD3 0.01 0.01 0.02 -0.04 3.22 3.21 1gh1A2 VAL 90 H 0.03 0.16 -0.34 -0.55 8.24 7.54 1gh1A2 VAL 90 HA 0.00 0.28 0.68 -0.75 4.13 4.33 1gh1A2 VAL 90 HB -0.02 0.11 0.06 -0.04 2.12 2.23 1gh1A2 VAL 90 HG13 0.04 -0.04 -0.07 -0.04 0.97 0.85 1gh1A2 VAL 90 HG23 0.09 0.01 -0.06 -0.04 0.95 0.95