============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 20 0.900 -54.202 -55.197 104.944 -99.200 -91.000 TYR 24 0.840 -60.199 -56.530 100.367 -99.200 -91.000 HIS 32 0.900 -71.359 -65.148 94.979 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wrj91 MET 1 HA -0.01 -0.11 0.08 -0.75 4.52 3.72 2wrj91 MET 1 HB2 -0.00 0.13 -0.04 -0.04 2.15 2.20 2wrj91 MET 1 HB3 -0.03 -0.06 0.07 -0.04 2.03 1.97 2wrj91 MET 1 HG2 -0.05 -0.08 -0.04 -0.04 2.63 2.42 2wrj91 MET 1 HG3 -0.02 -0.05 -0.00 -0.04 2.56 2.45 2wrj91 MET 1 HE3 0.05 -0.04 -0.10 -0.04 2.10 1.97 2wrj91 LYS 2 H -0.01 0.01 0.06 -0.55 8.42 7.92 2wrj91 LYS 2 HA -0.03 0.25 0.50 -0.75 4.32 4.28 2wrj91 LYS 2 HB2 -0.02 -0.12 0.21 -0.04 1.87 1.90 2wrj91 LYS 2 HB3 -0.03 -0.07 0.14 -0.04 1.79 1.79 2wrj91 LYS 2 HG2 -0.00 0.35 0.10 -0.04 1.46 1.86 2wrj91 LYS 2 HG3 -0.00 -0.05 0.12 -0.04 1.46 1.48 2wrj91 LYS 2 HD2 0.00 -0.01 0.05 -0.04 1.69 1.70 2wrj91 LYS 2 HD3 -0.00 -0.10 0.05 -0.04 1.68 1.58 2wrj91 LYS 2 HE2 0.00 -0.10 0.01 -0.04 2.99 2.86 2wrj91 LYS 2 HE3 -0.02 -0.08 0.02 -0.04 2.99 2.87 2wrj91 VAL 3 H -0.04 -0.03 0.06 -0.55 8.24 7.68 2wrj91 VAL 3 HA -0.07 0.27 0.28 -0.75 4.13 3.86 2wrj91 VAL 3 HB -0.03 -0.06 0.06 -0.04 2.12 2.05 2wrj91 VAL 3 HG13 -0.03 -0.04 -0.18 -0.04 0.97 0.68 2wrj91 VAL 3 HG23 -0.05 -0.00 -0.01 -0.04 0.95 0.84 2wrj91 ARG 4 H -0.05 0.25 0.28 -0.55 8.46 8.38 2wrj91 ARG 4 HA -0.03 0.00 0.28 -0.75 4.34 3.85 2wrj91 ARG 4 HB2 -0.02 -0.24 0.16 -0.04 1.90 1.75 2wrj91 ARG 4 HB3 -0.03 0.39 0.05 -0.04 1.80 2.17 2wrj91 ARG 4 HG2 -0.04 0.28 -0.30 -0.04 1.67 1.56 2wrj91 ARG 4 HG3 -0.03 -0.23 -0.58 -0.04 1.67 0.78 2wrj91 ARG 4 HD2 -0.03 -0.03 -0.15 -0.04 3.22 2.96 2wrj91 ARG 4 HD3 -0.03 -0.07 -0.10 -0.04 3.22 2.98 2wrj91 ALA 5 H -0.02 0.11 0.15 -0.55 8.40 8.09 2wrj91 ALA 5 HA -0.02 0.14 0.88 -0.75 4.34 4.58 2wrj91 ALA 5 HB3 -0.01 0.01 0.09 -0.04 1.41 1.45 2wrj91 SER 6 H -0.02 0.12 -0.08 -0.55 8.46 7.93 2wrj91 SER 6 HA -0.01 0.20 0.88 -0.75 4.49 4.80 2wrj91 SER 6 HB2 -0.01 0.00 -0.06 -0.04 3.95 3.84 2wrj91 SER 6 HB3 -0.02 -0.01 0.15 -0.04 3.93 4.01 2wrj91 VAL 7 H -0.02 0.20 -0.10 -0.55 8.24 7.78 2wrj91 VAL 7 HA -0.03 0.18 0.67 -0.75 4.13 4.20 2wrj91 VAL 7 HB -0.01 -0.02 -0.01 -0.04 2.12 2.04 2wrj91 VAL 7 HG13 -0.03 0.04 -0.08 -0.04 0.97 0.85 2wrj91 VAL 7 HG23 -0.04 0.02 -0.25 -0.04 0.95 0.64 2wrj91 LYS 8 H -0.03 0.25 0.11 -0.55 8.42 8.19 2wrj91 LYS 8 HA -0.01 0.18 0.73 -0.75 4.32 4.47 2wrj91 LYS 8 HB2 -0.03 0.05 -0.13 -0.04 1.87 1.72 2wrj91 LYS 8 HB3 -0.02 -0.11 0.08 -0.04 1.79 1.70 2wrj91 LYS 8 HG2 -0.01 0.03 -0.13 -0.04 1.46 1.30 2wrj91 LYS 8 HG3 -0.02 -0.07 -0.91 -0.04 1.46 0.42 2wrj91 LYS 8 HD2 -0.01 -0.01 -0.15 -0.04 1.69 1.47 2wrj91 LYS 8 HD3 -0.02 0.03 -0.14 -0.04 1.68 1.51 2wrj91 LYS 8 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.89 2wrj91 LYS 8 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 2wrj91 ARG 9 H -0.01 0.16 0.07 -0.55 8.46 8.12 2wrj91 ARG 9 HA -0.00 0.11 0.59 -0.75 4.34 4.28 2wrj91 ARG 9 HB2 -0.00 0.01 0.13 -0.04 1.90 1.99 2wrj91 ARG 9 HB3 0.01 -0.04 -0.09 -0.04 1.80 1.65 2wrj91 ARG 9 HG2 0.02 0.05 -0.16 -0.04 1.67 1.53 2wrj91 ARG 9 HG3 0.01 -0.03 -0.05 -0.04 1.67 1.55 2wrj91 ARG 9 HD2 0.01 0.00 -0.00 -0.04 3.22 3.18 2wrj91 ARG 9 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2wrj91 ILE 10 H -0.07 0.23 0.12 -0.55 8.25 7.98 2wrj91 ILE 10 HA -0.11 0.19 0.66 -0.75 4.18 4.17 2wrj91 ILE 10 HB -1.27 -0.04 0.02 -0.04 1.89 0.55 2wrj91 ILE 10 HG12 -0.18 -0.00 -0.15 -0.04 1.49 1.12 2wrj91 ILE 10 HG13 -0.19 0.00 0.11 -0.04 1.21 1.09 2wrj91 ILE 10 HG23 -0.26 0.01 0.05 -0.04 0.93 0.69 2wrj91 ILE 10 HD13 -0.29 0.01 0.02 -0.04 0.88 0.58 2wrj91 CYS 11 H 0.04 0.08 -0.37 -0.55 8.50 7.70 2wrj91 CYS 11 HA 0.05 0.05 0.31 -0.75 4.58 4.24 2wrj91 CYS 11 HB2 0.11 0.01 0.17 -0.04 2.97 3.22 2wrj91 CYS 11 HB3 0.32 0.42 0.13 -0.04 2.97 3.80 2wrj91 ASP 12 H 0.03 0.19 0.10 -0.55 8.40 8.18 2wrj91 ASP 12 HA 0.03 0.08 0.35 -0.75 4.63 4.33 2wrj91 ASP 12 HB2 0.02 0.07 0.04 -0.04 2.71 2.80 2wrj91 ASP 12 HB3 0.02 0.02 0.14 -0.04 2.70 2.84 2wrj91 LYS 13 H 0.03 -0.00 -0.35 -0.55 8.42 7.55 2wrj91 LYS 13 HA 0.02 0.10 0.41 -0.75 4.32 4.09 2wrj91 LYS 13 HB2 -0.00 -0.05 0.06 -0.04 1.87 1.83 2wrj91 LYS 13 HB3 -0.00 -0.04 0.17 -0.04 1.79 1.87 2wrj91 LYS 13 HG2 0.00 0.05 0.01 -0.04 1.46 1.48 2wrj91 LYS 13 HG3 0.00 -0.03 0.02 -0.04 1.46 1.41 2wrj91 LYS 13 HD2 -0.02 -0.05 0.03 -0.04 1.69 1.60 2wrj91 LYS 13 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 2wrj91 LYS 13 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 2wrj91 LYS 13 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 2wrj91 CYS 14 H 0.06 0.43 -0.47 -0.55 8.50 7.97 2wrj91 CYS 14 HA 0.07 0.17 0.64 -0.75 4.58 4.70 2wrj91 CYS 14 HB2 0.06 -0.10 -0.03 -0.04 2.97 2.86 2wrj91 CYS 14 HB3 0.06 0.04 -0.10 -0.04 2.97 2.93 2wrj91 LYS 15 H 0.05 0.66 0.32 -0.55 8.42 8.89 2wrj91 LYS 15 HA 0.03 0.15 0.89 -0.75 4.32 4.64 2wrj91 LYS 15 HB2 0.03 0.02 0.03 -0.04 1.87 1.91 2wrj91 LYS 15 HB3 0.02 -0.05 -0.12 -0.04 1.79 1.60 2wrj91 LYS 15 HG2 0.02 0.05 0.04 -0.04 1.46 1.53 2wrj91 LYS 15 HG3 0.02 0.08 -0.29 -0.04 1.46 1.23 2wrj91 LYS 15 HD2 0.01 -0.03 -0.08 -0.04 1.69 1.55 2wrj91 LYS 15 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.55 2wrj91 LYS 15 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2wrj91 LYS 15 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 2wrj91 VAL 16 H 0.03 0.17 0.07 -0.55 8.24 7.95 2wrj91 VAL 16 HA 0.04 0.18 0.70 -0.75 4.13 4.30 2wrj91 VAL 16 HB 0.02 -0.04 0.21 -0.04 2.12 2.27 2wrj91 VAL 16 HG13 0.03 0.03 -0.07 -0.04 0.97 0.92 2wrj91 VAL 16 HG23 0.02 -0.01 -0.02 -0.04 0.95 0.90 2wrj91 ILE 17 H 0.07 0.30 0.22 -0.55 8.25 8.29 2wrj91 ILE 17 HA 0.03 0.11 0.63 -0.75 4.18 4.19 2wrj91 ILE 17 HB 0.06 -0.02 -0.02 -0.04 1.89 1.87 2wrj91 ILE 17 HG12 0.04 0.09 -0.07 -0.04 1.49 1.51 2wrj91 ILE 17 HG13 0.01 -0.00 -0.04 -0.04 1.21 1.14 2wrj91 ILE 17 HG23 -0.04 -0.06 0.09 -0.04 0.93 0.88 2wrj91 ILE 17 HD13 0.01 0.01 -0.21 -0.04 0.88 0.65 2wrj91 ARG 18 H 0.01 0.08 0.09 -0.55 8.46 8.09 2wrj91 ARG 18 HA 0.11 0.29 0.62 -0.75 4.34 4.60 2wrj91 ARG 18 HB2 0.05 0.12 -0.22 -0.04 1.90 1.81 2wrj91 ARG 18 HB3 0.03 -0.04 -0.01 -0.04 1.80 1.75 2wrj91 ARG 18 HG2 0.05 -0.15 0.03 -0.04 1.67 1.56 2wrj91 ARG 18 HG3 0.07 0.04 -0.37 -0.04 1.67 1.37 2wrj91 ARG 18 HD2 0.03 0.01 -0.06 -0.04 3.22 3.17 2wrj91 ARG 18 HD3 0.03 -0.05 -0.04 -0.04 3.22 3.12 2wrj91 ARG 19 H -0.10 0.07 0.06 -0.55 8.46 7.95 2wrj91 ARG 19 HA 0.06 0.01 0.53 -0.75 4.34 4.19 2wrj91 ARG 19 HB2 0.02 0.02 0.08 -0.04 1.90 1.99 2wrj91 ARG 19 HB3 -0.10 -0.04 0.13 -0.04 1.80 1.75 2wrj91 ARG 19 HG2 -0.66 -0.00 0.10 -0.04 1.67 1.07 2wrj91 ARG 19 HG3 -0.59 0.05 -0.07 -0.04 1.67 1.02 2wrj91 ARG 19 HD2 -0.45 0.04 -0.01 -0.04 3.22 2.76 2wrj91 ARG 19 HD3 -0.23 0.01 0.01 -0.04 3.22 2.96 2wrj91 HIS 20 H 0.16 0.09 0.24 -0.55 8.41 8.36 2wrj91 HIS 20 HA -0.00 0.01 0.37 -0.75 4.63 4.25 2wrj91 HIS 20 HB2 -0.01 0.30 0.17 -0.04 3.26 3.69 2wrj91 HIS 20 HB3 0.02 0.01 0.21 -0.04 3.20 3.39 2wrj91 HIS 20 HD2 -0.00 0.02 -0.00 -0.04 6.97 6.94 2wrj91 HIS 20 HE1 -0.05 -0.00 -0.02 -0.04 7.75 7.64 2wrj91 GLY 21 H 0.06 0.12 0.05 -0.55 8.43 8.11 2wrj91 GLY 21 HA2 0.05 0.00 0.29 -0.51 4.01 3.84 2wrj91 GLY 21 HA3 0.05 0.02 0.30 -0.51 4.01 3.88 2wrj91 ARG 22 H 0.16 0.19 -1.22 -0.55 8.46 7.03 2wrj91 ARG 22 HA 0.10 0.13 0.87 -0.75 4.34 4.68 2wrj91 ARG 22 HB2 0.52 0.08 0.02 -0.04 1.90 2.48 2wrj91 ARG 22 HB3 0.18 -0.01 -0.13 -0.04 1.80 1.80 2wrj91 ARG 22 HG2 0.09 -0.02 -0.03 -0.04 1.67 1.68 2wrj91 ARG 22 HG3 0.16 0.19 -0.03 -0.04 1.67 1.95 2wrj91 ARG 22 HD2 0.34 -0.01 0.01 -0.04 3.22 3.52 2wrj91 ARG 22 HD3 0.10 0.02 -0.02 -0.04 3.22 3.27 2wrj91 VAL 23 H 0.07 0.15 0.09 -0.55 8.24 8.00 2wrj91 VAL 23 HA 0.13 0.15 0.64 -0.75 4.13 4.30 2wrj91 VAL 23 HB 0.03 -0.07 0.18 -0.04 2.12 2.22 2wrj91 VAL 23 HG13 0.04 0.03 -0.05 -0.04 0.97 0.95 2wrj91 VAL 23 HG23 0.04 -0.00 0.02 -0.04 0.95 0.97 2wrj91 TYR 24 H 0.30 0.28 0.14 -0.55 8.29 8.45 2wrj91 TYR 24 HA -0.00 0.09 0.70 -0.75 4.56 4.59 2wrj91 TYR 24 HB2 -0.00 -0.14 -0.04 -0.04 3.06 2.84 2wrj91 TYR 24 HB3 -0.00 -0.02 -0.05 -0.04 2.98 2.86 2wrj91 TYR 24 HD2 -0.01 0.13 -0.22 -0.04 7.15 7.01 2wrj91 TYR 24 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.75 2wrj91 VAL 25 H 0.08 0.24 -0.06 -0.55 8.24 7.95 2wrj91 VAL 25 HA 0.07 0.24 0.86 -0.75 4.13 4.54 2wrj91 VAL 25 HB 0.02 -0.04 -0.01 -0.04 2.12 2.05 2wrj91 VAL 25 HG13 0.04 0.05 -0.21 -0.04 0.97 0.81 2wrj91 VAL 25 HG23 0.03 0.02 -0.27 -0.04 0.95 0.70 2wrj91 ILE 26 H 0.06 0.47 0.27 -0.55 8.25 8.50 2wrj91 ILE 26 HA 0.06 0.19 0.91 -0.75 4.18 4.59 2wrj91 ILE 26 HB 0.03 0.00 0.02 -0.04 1.89 1.90 2wrj91 ILE 26 HG12 0.09 0.07 -0.19 -0.04 1.49 1.43 2wrj91 ILE 26 HG13 0.08 -0.08 -0.10 -0.04 1.21 1.07 2wrj91 ILE 26 HG23 0.03 0.04 0.04 -0.04 0.93 1.00 2wrj91 ILE 26 HD13 0.02 0.00 -0.04 -0.04 0.88 0.82 2wrj91 CYS 27 H 0.03 0.27 0.08 -0.55 8.50 8.33 2wrj91 CYS 27 HA 0.02 0.38 0.61 -0.75 4.58 4.83 2wrj91 CYS 27 HB2 0.09 0.07 -0.28 -0.04 2.97 2.82 2wrj91 CYS 27 HB3 -0.00 0.04 -0.16 -0.04 2.97 2.81 2wrj91 GLU 28 H -0.06 0.11 0.08 -0.55 8.60 8.19 2wrj91 GLU 28 HA -0.03 0.16 0.55 -0.75 4.29 4.21 2wrj91 GLU 28 HB2 -0.03 0.02 0.11 -0.04 2.09 2.14 2wrj91 GLU 28 HB3 -0.07 -0.03 0.03 -0.04 1.99 1.88 2wrj91 GLU 28 HG2 -0.03 0.02 0.05 -0.04 2.34 2.33 2wrj91 GLU 28 HG3 -0.02 0.02 0.05 -0.04 2.34 2.35 2wrj91 ASN 29 H -0.20 0.02 -0.03 -0.55 8.53 7.78 2wrj91 ASN 29 HA -0.08 0.27 0.79 -0.75 4.76 4.98 2wrj91 ASN 29 HB2 -0.15 0.01 0.07 -0.04 2.88 2.77 2wrj91 ASN 29 HB3 -0.17 0.07 0.07 -0.04 2.79 2.72 2wrj91 ASN 29 HD21 -2.04 0.06 0.00 -0.04 7.03 5.02 2wrj91 ASN 29 HD22 -0.33 0.07 0.03 -0.04 7.74 7.47 2wrj91 PRO 30 HA 0.00 0.05 0.25 -0.51 4.44 4.24 2wrj91 PRO 30 HB2 0.00 0.07 0.04 -0.04 2.28 2.35 2wrj91 PRO 30 HB3 -0.00 0.04 0.11 -0.04 2.02 2.13 2wrj91 PRO 30 HG2 -0.01 0.02 -0.02 -0.04 2.03 1.97 2wrj91 PRO 30 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 2wrj91 PRO 30 HD2 -0.04 0.03 0.28 -0.04 3.68 3.91 2wrj91 PRO 30 HD3 -0.03 0.28 0.22 -0.04 3.65 4.08 2wrj91 LYS 31 H -0.01 -0.10 -1.02 -0.55 8.42 6.73 2wrj91 LYS 31 HA 0.04 0.17 0.56 -0.75 4.32 4.34 2wrj91 LYS 31 HB2 0.09 -0.10 0.06 -0.04 1.87 1.87 2wrj91 LYS 31 HB3 0.12 0.08 -0.02 -0.04 1.79 1.93 2wrj91 LYS 31 HG2 0.03 0.07 -0.02 -0.04 1.46 1.50 2wrj91 LYS 31 HG3 0.02 -0.08 -0.05 -0.04 1.46 1.30 2wrj91 LYS 31 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.64 2wrj91 LYS 31 HD3 0.05 0.05 -0.01 -0.04 1.68 1.73 2wrj91 LYS 31 HE2 0.02 0.03 -0.01 -0.04 2.99 2.98 2wrj91 LYS 31 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.92 2wrj91 HIS 32 H 0.12 0.23 0.05 -0.55 8.41 8.26 2wrj91 HIS 32 HA -0.00 0.11 0.25 -0.75 4.63 4.23 2wrj91 HIS 32 HB2 0.01 -0.06 -0.08 -0.04 3.26 3.09 2wrj91 HIS 32 HB3 0.00 -0.03 -0.02 -0.04 3.20 3.11 2wrj91 HIS 32 HD2 -0.00 -0.04 -0.08 -0.04 6.97 6.81 2wrj91 HIS 32 HE1 0.00 0.07 -0.21 -0.04 7.75 7.56 2wrj91 LYS 33 H 0.07 0.03 -0.83 -0.55 8.42 7.14 2wrj91 LYS 33 HA 0.06 -0.05 0.45 -0.75 4.32 4.02 2wrj91 LYS 33 HB2 0.03 -0.13 0.04 -0.04 1.87 1.77 2wrj91 LYS 33 HB3 0.03 0.12 0.12 -0.04 1.79 2.03 2wrj91 LYS 33 HG2 0.05 0.11 -0.05 -0.04 1.46 1.53 2wrj91 LYS 33 HG3 0.04 -0.13 0.03 -0.04 1.46 1.36 2wrj91 LYS 33 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 2wrj91 LYS 33 HD3 0.04 -0.06 -0.00 -0.04 1.68 1.61 2wrj91 LYS 33 HE2 0.02 0.01 0.07 -0.04 2.99 3.05 2wrj91 LYS 33 HE3 0.02 -0.00 0.05 -0.04 2.99 3.01 2wrj91 GLN 34 H 0.03 0.43 0.41 -0.55 8.47 8.80 2wrj91 GLN 34 HA -0.03 0.42 0.98 -0.75 4.36 4.98 2wrj91 GLN 34 HB2 -0.01 -0.19 0.24 -0.04 2.15 2.15 2wrj91 GLN 34 HB3 -0.04 -0.21 0.26 -0.04 2.02 1.99 2wrj91 GLN 34 HG2 -0.02 0.62 0.11 -0.04 2.40 3.07 2wrj91 GLN 34 HG3 0.01 0.49 0.00 -0.04 2.39 2.85 2wrj91 GLN 34 HE21 -0.04 -0.27 0.14 -0.04 6.97 6.75 2wrj91 GLN 34 HE22 -0.04 0.21 0.06 -0.04 7.69 7.87 2wrj91 ARG 35 H -0.09 0.16 0.06 -0.55 8.46 8.03 2wrj91 ARG 35 HA -0.36 -0.02 0.43 -0.75 4.34 3.64 2wrj91 ARG 35 HB2 -0.49 0.25 0.54 -0.04 1.90 2.16 2wrj91 ARG 35 HB3 -0.26 -0.09 -0.19 -0.04 1.80 1.22 2wrj91 ARG 35 HG2 -0.46 0.17 -0.15 -0.04 1.67 1.19 2wrj91 ARG 35 HG3 -1.76 -0.07 -0.05 -0.04 1.67 -0.25 2wrj91 ARG 35 HD2 -0.33 -0.04 -0.05 -0.04 3.22 2.76 2wrj91 ARG 35 HD3 -0.29 -0.02 -0.06 -0.04 3.22 2.80 2wrj91 GLN 36 H -0.18 0.37 0.18 -0.55 8.47 8.30 2wrj91 GLN 36 HA -0.07 0.25 0.65 -0.75 4.36 4.44 2wrj91 GLN 36 HB2 -0.04 0.11 0.23 -0.04 2.15 2.41 2wrj91 GLN 36 HB3 -0.04 -0.08 0.10 -0.04 2.02 1.96 2wrj91 GLN 36 HG2 -0.03 0.02 0.15 -0.04 2.40 2.50 2wrj91 GLN 36 HG3 -0.03 -0.05 0.02 -0.04 2.39 2.29 2wrj91 GLN 36 HE21 0.00 -0.03 0.06 -0.04 6.97 6.95 2wrj91 GLN 36 HE22 -0.01 -0.01 0.04 -0.04 7.69 7.67 2wrj91 GLY 37 H -0.04 0.83 0.27 -0.55 8.43 8.94 2wrj91 GLY 37 HA2 -0.03 0.06 0.18 -0.51 4.01 3.71 2wrj91 GLY 37 HA3 -0.04 0.13 0.32 -0.51 4.01 3.90