============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 33 0.900 -14.021 1.767 -66.466 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wwq81 MET 1 HA 0.01 0.00 0.04 -0.75 4.52 3.82 2wwq81 MET 1 HB2 0.01 -0.10 -0.34 -0.04 2.15 1.68 2wwq81 MET 1 HB3 0.01 0.01 -0.79 -0.04 2.03 1.22 2wwq81 MET 1 HG2 0.01 -0.01 -0.06 -0.04 2.63 2.53 2wwq81 MET 1 HG3 0.01 -0.05 -0.06 -0.04 2.56 2.42 2wwq81 MET 1 HE3 0.01 -0.02 -0.02 -0.04 2.10 2.02 2wwq81 LYS 2 H 0.02 0.58 0.11 -0.55 8.42 8.57 2wwq81 LYS 2 HA 0.01 0.01 0.42 -0.75 4.32 4.00 2wwq81 LYS 2 HB2 0.02 0.02 0.11 -0.04 1.87 1.99 2wwq81 LYS 2 HB3 0.02 0.06 0.03 -0.04 1.79 1.86 2wwq81 LYS 2 HG2 0.01 -0.02 -0.17 -0.04 1.46 1.24 2wwq81 LYS 2 HG3 0.01 -0.05 0.07 -0.04 1.46 1.44 2wwq81 LYS 2 HD2 0.03 -0.03 0.04 -0.04 1.69 1.68 2wwq81 LYS 2 HD3 0.02 0.11 -0.02 -0.04 1.68 1.76 2wwq81 LYS 2 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.92 2wwq81 LYS 2 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90 2wwq81 VAL 3 H 0.00 0.25 0.23 -0.55 8.24 8.17 2wwq81 VAL 3 HA 0.00 0.04 0.74 -0.75 4.13 4.16 2wwq81 VAL 3 HB 0.00 -0.05 0.13 -0.04 2.12 2.15 2wwq81 VAL 3 HG13 0.00 -0.02 -0.10 -0.04 0.97 0.81 2wwq81 VAL 3 HG23 0.00 0.03 -0.03 -0.04 0.95 0.91 2wwq81 ARG 4 H -0.00 0.62 0.33 -0.55 8.46 8.86 2wwq81 ARG 4 HA -0.00 0.08 0.51 -0.75 4.34 4.17 2wwq81 ARG 4 HB2 -0.01 0.06 -0.19 -0.04 1.90 1.72 2wwq81 ARG 4 HB3 -0.01 -0.12 0.08 -0.04 1.80 1.72 2wwq81 ARG 4 HG2 -0.00 0.01 -0.30 -0.04 1.67 1.34 2wwq81 ARG 4 HG3 -0.01 0.02 -0.06 -0.04 1.67 1.58 2wwq81 ARG 4 HD2 -0.00 -0.06 0.09 -0.04 3.22 3.20 2wwq81 ARG 4 HD3 -0.00 0.12 0.19 -0.04 3.22 3.49 2wwq81 ALA 5 H -0.00 0.13 0.13 -0.55 8.40 8.11 2wwq81 ALA 5 HA -0.00 0.16 0.80 -0.75 4.34 4.54 2wwq81 ALA 5 HB3 -0.00 0.00 0.06 -0.04 1.41 1.43 2wwq81 SER 6 H -0.01 0.28 0.15 -0.55 8.46 8.34 2wwq81 SER 6 HA -0.01 0.02 0.74 -0.75 4.49 4.49 2wwq81 SER 6 HB2 -0.01 0.02 0.02 -0.04 3.95 3.93 2wwq81 SER 6 HB3 -0.01 -0.04 0.06 -0.04 3.93 3.89 2wwq81 VAL 7 H -0.02 -0.18 0.26 -0.55 8.24 7.75 2wwq81 VAL 7 HA -0.02 0.08 0.27 -0.75 4.13 3.70 2wwq81 VAL 7 HB -0.02 0.03 -0.10 -0.04 2.12 1.99 2wwq81 VAL 7 HG13 -0.04 0.01 -0.17 -0.04 0.97 0.73 2wwq81 VAL 7 HG23 -0.03 0.01 0.06 -0.04 0.95 0.94 2wwq81 LYS 8 H -0.02 -0.25 0.20 -0.55 8.42 7.80 2wwq81 LYS 8 HA -0.02 -0.01 0.34 -0.75 4.32 3.88 2wwq81 LYS 8 HB2 -0.03 0.41 0.31 -0.04 1.87 2.52 2wwq81 LYS 8 HB3 -0.02 -0.12 0.23 -0.04 1.79 1.84 2wwq81 LYS 8 HG2 -0.01 -0.05 -0.03 -0.04 1.46 1.32 2wwq81 LYS 8 HG3 -0.02 -0.07 -0.54 -0.04 1.46 0.79 2wwq81 LYS 8 HD2 -0.02 0.08 -0.03 -0.04 1.69 1.68 2wwq81 LYS 8 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.60 2wwq81 LYS 8 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2wwq81 LYS 8 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 2wwq81 LYS 9 H -0.03 0.04 0.18 -0.55 8.42 8.06 2wwq81 LYS 9 HA -0.04 0.10 0.51 -0.75 4.32 4.14 2wwq81 LYS 9 HB2 -0.02 0.01 0.12 -0.04 1.87 1.93 2wwq81 LYS 9 HB3 -0.02 0.07 0.09 -0.04 1.79 1.89 2wwq81 LYS 9 HG2 -0.02 -0.10 0.14 -0.04 1.46 1.44 2wwq81 LYS 9 HG3 -0.02 0.02 -0.07 -0.04 1.46 1.34 2wwq81 LYS 9 HD2 -0.01 0.04 0.00 -0.04 1.69 1.68 2wwq81 LYS 9 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 2wwq81 LYS 9 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 2wwq81 LYS 9 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2wwq81 LEU 10 H -0.07 -0.06 0.21 -0.55 8.37 7.90 2wwq81 LEU 10 HA -0.13 0.23 0.83 -0.75 4.35 4.53 2wwq81 LEU 10 HB2 -0.43 -0.02 -0.03 -0.04 1.64 1.11 2wwq81 LEU 10 HB3 -0.87 -0.06 -0.03 -0.04 1.64 0.64 2wwq81 LEU 10 HG -0.19 0.11 -0.41 -0.04 1.64 1.11 2wwq81 LEU 10 HD13 -0.40 0.02 -0.08 -0.04 0.93 0.44 2wwq81 LEU 10 HD23 -0.16 0.01 -0.01 -0.04 0.89 0.69 2wwq81 CYS 11 H -0.02 0.18 0.25 -0.55 8.50 8.36 2wwq81 CYS 11 HA 0.03 0.21 0.45 -0.75 4.58 4.51 2wwq81 CYS 11 HB2 0.06 -0.19 0.23 -0.04 2.97 3.03 2wwq81 CYS 11 HB3 0.12 0.22 0.15 -0.04 2.97 3.42 2wwq81 ARG 12 H 0.03 0.20 0.15 -0.55 8.46 8.29 2wwq81 ARG 12 HA 0.01 0.22 0.71 -0.75 4.34 4.53 2wwq81 ARG 12 HB2 0.01 0.05 0.18 -0.04 1.90 2.11 2wwq81 ARG 12 HB3 0.01 0.04 0.09 -0.04 1.80 1.89 2wwq81 ARG 12 HG2 0.02 -0.06 0.09 -0.04 1.67 1.68 2wwq81 ARG 12 HG3 0.02 0.01 -0.09 -0.04 1.67 1.57 2wwq81 ARG 12 HD2 0.01 0.01 0.00 -0.04 3.22 3.20 2wwq81 ARG 12 HD3 0.01 0.03 0.02 -0.04 3.22 3.23 2wwq81 ASN 13 H 0.04 0.01 -0.31 -0.55 8.53 7.73 2wwq81 ASN 13 HA 0.02 0.27 0.78 -0.75 4.76 5.08 2wwq81 ASN 13 HB2 0.04 -0.04 0.11 -0.04 2.88 2.95 2wwq81 ASN 13 HB3 0.02 -0.12 0.23 -0.04 2.79 2.89 2wwq81 ASN 13 HD21 0.02 0.09 -0.07 -0.04 7.03 7.02 2wwq81 ASN 13 HD22 0.03 -0.11 -0.03 -0.04 7.74 7.60 2wwq81 CYS 14 H 0.02 0.38 -0.32 -0.55 8.50 8.03 2wwq81 CYS 14 HA 0.03 0.33 1.02 -0.75 4.58 5.20 2wwq81 CYS 14 HB2 -0.00 0.10 0.23 -0.04 2.97 3.25 2wwq81 CYS 14 HB3 -0.01 0.10 0.00 -0.04 2.97 3.02 2wwq81 LYS 15 H 0.01 0.35 0.18 -0.55 8.42 8.40 2wwq81 LYS 15 HA 0.00 0.09 0.13 -0.75 4.32 3.80 2wwq81 LYS 15 HB2 0.01 -0.09 0.01 -0.04 1.87 1.76 2wwq81 LYS 15 HB3 0.00 0.05 -0.08 -0.04 1.79 1.73 2wwq81 LYS 15 HG2 0.01 0.02 -0.13 -0.04 1.46 1.32 2wwq81 LYS 15 HG3 0.01 -0.03 -0.23 -0.04 1.46 1.16 2wwq81 LYS 15 HD2 0.01 -0.03 -0.16 -0.04 1.69 1.46 2wwq81 LYS 15 HD3 0.01 0.02 -0.10 -0.04 1.68 1.56 2wwq81 LYS 15 HE2 0.01 -0.01 -0.10 -0.04 2.99 2.85 2wwq81 LYS 15 HE3 0.01 -0.04 -0.21 -0.04 2.99 2.71 2wwq81 ILE 16 H 0.00 -0.10 0.10 -0.55 8.25 7.70 2wwq81 ILE 16 HA -0.00 0.13 0.46 -0.75 4.18 4.01 2wwq81 ILE 16 HB -0.00 0.14 0.35 -0.04 1.89 2.34 2wwq81 ILE 16 HG12 -0.01 0.05 -0.10 -0.04 1.49 1.39 2wwq81 ILE 16 HG13 -0.01 -0.02 -0.44 -0.04 1.21 0.71 2wwq81 ILE 16 HG23 -0.00 0.02 -0.15 -0.04 0.93 0.76 2wwq81 ILE 16 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 2wwq81 VAL 17 H 0.00 0.20 -0.08 -0.55 8.24 7.82 2wwq81 VAL 17 HA 0.00 0.21 0.74 -0.75 4.13 4.33 2wwq81 VAL 17 HB 0.00 0.06 -0.05 -0.04 2.12 2.09 2wwq81 VAL 17 HG13 0.00 -0.05 -0.18 -0.04 0.97 0.71 2wwq81 VAL 17 HG23 0.00 -0.02 -0.21 -0.04 0.95 0.68 2wwq81 LYS 18 H 0.00 0.24 0.11 -0.55 8.42 8.21 2wwq81 LYS 18 HA -0.00 0.18 0.83 -0.75 4.32 4.58 2wwq81 LYS 18 HB2 -0.00 0.01 -0.03 -0.04 1.87 1.80 2wwq81 LYS 18 HB3 -0.00 -0.07 0.17 -0.04 1.79 1.85 2wwq81 LYS 18 HG2 -0.00 -0.05 -0.13 -0.04 1.46 1.23 2wwq81 LYS 18 HG3 -0.00 0.27 -0.06 -0.04 1.46 1.63 2wwq81 LYS 18 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.58 2wwq81 LYS 18 HD3 -0.00 -0.08 -0.02 -0.04 1.68 1.54 2wwq81 LYS 18 HE2 -0.00 -0.08 -0.03 -0.04 2.99 2.84 2wwq81 LYS 18 HE3 -0.00 -0.07 -0.07 -0.04 2.99 2.81 2wwq81 ARG 19 H 0.00 0.41 0.13 -0.55 8.46 8.44 2wwq81 ARG 19 HA 0.00 0.04 0.65 -0.75 4.34 4.28 2wwq81 ARG 19 HB2 0.00 0.03 0.09 -0.04 1.90 1.98 2wwq81 ARG 19 HB3 0.00 -0.01 -0.06 -0.04 1.80 1.69 2wwq81 ARG 19 HG2 0.00 0.00 -0.00 -0.04 1.67 1.63 2wwq81 ARG 19 HG3 0.00 -0.03 -0.21 -0.04 1.67 1.40 2wwq81 ARG 19 HD2 0.00 0.02 -0.05 -0.04 3.22 3.15 2wwq81 ARG 19 HD3 0.00 0.00 -0.04 -0.04 3.22 3.15 2wwq81 ASP 20 H 0.00 0.07 0.06 -0.55 8.40 7.98 2wwq81 ASP 20 HA 0.00 0.01 0.31 -0.75 4.63 4.20 2wwq81 ASP 20 HB2 0.00 0.11 0.21 -0.04 2.71 2.99 2wwq81 ASP 20 HB3 0.00 -0.10 0.24 -0.04 2.70 2.79 2wwq81 GLY 21 H -0.00 0.05 0.17 -0.55 8.43 8.10 2wwq81 GLY 21 HA2 -0.00 0.06 0.26 -0.51 4.01 3.82 2wwq81 GLY 21 HA3 -0.00 -0.04 0.37 -0.51 4.01 3.83 2wwq81 VAL 22 H -0.00 -0.05 -0.04 -0.55 8.24 7.60 2wwq81 VAL 22 HA -0.00 0.02 0.46 -0.75 4.13 3.85 2wwq81 VAL 22 HB -0.00 0.14 0.06 -0.04 2.12 2.28 2wwq81 VAL 22 HG13 -0.00 -0.03 0.02 -0.04 0.97 0.92 2wwq81 VAL 22 HG23 0.00 -0.01 -0.00 -0.04 0.95 0.90 2wwq81 ILE 23 H -0.00 0.08 0.21 -0.55 8.25 7.98 2wwq81 ILE 23 HA -0.00 0.18 1.23 -0.75 4.18 4.84 2wwq81 ILE 23 HB -0.00 -0.09 0.15 -0.04 1.89 1.90 2wwq81 ILE 23 HG12 -0.00 0.14 -0.25 -0.04 1.49 1.33 2wwq81 ILE 23 HG13 -0.00 -0.03 -0.10 -0.04 1.21 1.04 2wwq81 ILE 23 HG23 -0.00 0.04 -0.23 -0.04 0.93 0.69 2wwq81 ILE 23 HD13 -0.00 -0.03 -0.03 -0.04 0.88 0.78 2wwq81 ARG 24 H 0.00 0.21 0.29 -0.55 8.46 8.40 2wwq81 ARG 24 HA 0.00 0.16 -0.14 -0.75 4.34 3.61 2wwq81 ARG 24 HB2 0.00 -0.12 0.04 -0.04 1.90 1.78 2wwq81 ARG 24 HB3 0.00 0.07 0.19 -0.04 1.80 2.02 2wwq81 ARG 24 HG2 0.00 0.30 0.01 -0.04 1.67 1.94 2wwq81 ARG 24 HG3 0.00 -0.04 0.05 -0.04 1.67 1.64 2wwq81 ARG 24 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 2wwq81 ARG 24 HD3 0.00 -0.08 -0.01 -0.04 3.22 3.09 2wwq81 VAL 25 H 0.01 0.60 0.27 -0.55 8.24 8.57 2wwq81 VAL 25 HA 0.00 -0.03 1.03 -0.75 4.13 4.38 2wwq81 VAL 25 HB 0.00 -0.11 0.19 -0.04 2.12 2.16 2wwq81 VAL 25 HG13 0.00 -0.08 -0.17 -0.04 0.97 0.68 2wwq81 VAL 25 HG23 -0.01 0.05 -0.13 -0.04 0.95 0.81 2wwq81 ILE 26 H 0.01 0.01 0.11 -0.55 8.25 7.82 2wwq81 ILE 26 HA 0.02 0.22 0.83 -0.75 4.18 4.49 2wwq81 ILE 26 HB 0.01 -0.11 0.03 -0.04 1.89 1.78 2wwq81 ILE 26 HG12 0.01 -0.07 -0.07 -0.04 1.49 1.31 2wwq81 ILE 26 HG13 0.01 0.03 -0.05 -0.04 1.21 1.15 2wwq81 ILE 26 HG23 0.01 0.01 -0.24 -0.04 0.93 0.67 2wwq81 ILE 26 HD13 0.01 0.04 -0.03 -0.04 0.88 0.86 2wwq81 CYS 27 H 0.02 0.39 0.15 -0.55 8.50 8.51 2wwq81 CYS 27 HA 0.04 0.41 1.05 -0.75 4.58 5.32 2wwq81 CYS 27 HB2 0.08 0.01 -0.35 -0.04 2.97 2.67 2wwq81 CYS 27 HB3 0.05 0.21 -0.21 -0.04 2.97 2.98 2wwq81 SER 28 H 0.02 0.23 0.18 -0.55 8.46 8.35 2wwq81 SER 28 HA 0.01 0.11 0.50 -0.75 4.49 4.35 2wwq81 SER 28 HB2 0.01 -0.08 0.11 -0.04 3.95 3.94 2wwq81 SER 28 HB3 0.00 0.03 0.06 -0.04 3.93 3.98 2wwq81 ALA 29 H 0.01 -0.04 -0.09 -0.55 8.40 7.73 2wwq81 ALA 29 HA -0.02 0.16 0.37 -0.75 4.34 4.10 2wwq81 ALA 29 HB3 -0.04 -0.02 0.11 -0.04 1.41 1.42 2wwq81 GLU 30 H -0.10 0.02 0.08 -0.55 8.60 8.04 2wwq81 GLU 30 HA -0.07 0.13 0.22 -0.75 4.29 3.82 2wwq81 GLU 30 HB2 -0.33 -0.06 0.03 -0.04 2.09 1.68 2wwq81 GLU 30 HB3 -0.15 0.00 0.07 -0.04 1.99 1.87 2wwq81 GLU 30 HG2 -0.17 0.06 0.05 -0.04 2.34 2.23 2wwq81 GLU 30 HG3 -0.30 -0.06 0.09 -0.04 2.34 2.02 2wwq81 PRO 31 HA 0.01 0.20 0.78 -0.51 4.44 4.92 2wwq81 PRO 31 HB2 0.00 -0.00 -0.01 -0.04 2.28 2.23 2wwq81 PRO 31 HB3 0.01 0.08 0.11 -0.04 2.02 2.17 2wwq81 PRO 31 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 2wwq81 PRO 31 HG3 -0.00 0.14 0.07 -0.04 2.03 2.20 2wwq81 PRO 31 HD2 -0.02 0.02 0.22 -0.04 3.68 3.86 2wwq81 PRO 31 HD3 -0.02 0.26 0.12 -0.04 3.65 3.96 2wwq81 LYS 32 H -0.00 0.11 0.00 -0.55 8.42 7.97 2wwq81 LYS 32 HA 0.04 0.22 0.80 -0.75 4.32 4.62 2wwq81 LYS 32 HB2 0.05 0.05 0.10 -0.04 1.87 2.03 2wwq81 LYS 32 HB3 0.02 0.01 0.10 -0.04 1.79 1.87 2wwq81 LYS 32 HG2 -0.03 -0.11 0.03 -0.04 1.46 1.30 2wwq81 LYS 32 HG3 0.06 0.04 -0.21 -0.04 1.46 1.31 2wwq81 LYS 32 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 2wwq81 LYS 32 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 2wwq81 LYS 32 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 2wwq81 LYS 32 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 2wwq81 HIS 33 H 0.11 0.10 -0.64 -0.55 8.41 7.44 2wwq81 HIS 33 HA 0.00 0.15 0.50 -0.75 4.63 4.52 2wwq81 HIS 33 HB2 0.00 0.03 -0.01 -0.04 3.26 3.24 2wwq81 HIS 33 HB3 0.00 -0.03 -0.08 -0.04 3.20 3.05 2wwq81 HIS 33 HD2 0.00 0.04 -0.27 -0.04 6.97 6.70 2wwq81 HIS 33 HE1 0.00 0.04 -0.11 -0.04 7.75 7.64 2wwq81 LYS 34 H 0.07 0.16 -0.38 -0.55 8.42 7.71 2wwq81 LYS 34 HA 0.04 0.12 0.32 -0.75 4.32 4.04 2wwq81 LYS 34 HB2 0.03 0.11 0.20 -0.04 1.87 2.16 2wwq81 LYS 34 HB3 0.02 0.06 0.11 -0.04 1.79 1.94 2wwq81 LYS 34 HG2 0.03 -0.12 0.13 -0.04 1.46 1.46 2wwq81 LYS 34 HG3 0.04 -0.00 0.20 -0.04 1.46 1.65 2wwq81 LYS 34 HD2 0.01 0.00 0.11 -0.04 1.69 1.78 2wwq81 LYS 34 HD3 0.01 -0.02 0.10 -0.04 1.68 1.73 2wwq81 LYS 34 HE2 0.01 -0.04 0.05 -0.04 2.99 2.96 2wwq81 LYS 34 HE3 0.01 -0.00 0.10 -0.04 2.99 3.06 2wwq81 GLN 35 H 0.01 0.18 0.33 -0.55 8.47 8.45 2wwq81 GLN 35 HA 0.01 0.27 0.85 -0.75 4.36 4.74 2wwq81 GLN 35 HB2 -0.00 -0.01 -0.20 -0.04 2.15 1.90 2wwq81 GLN 35 HB3 -0.00 0.04 -0.44 -0.04 2.02 1.58 2wwq81 GLN 35 HG2 -0.02 0.07 -0.16 -0.04 2.40 2.25 2wwq81 GLN 35 HG3 -0.02 -0.14 -0.18 -0.04 2.39 2.01 2wwq81 GLN 35 HE21 -0.00 -0.15 -0.39 -0.04 6.97 6.39 2wwq81 GLN 35 HE22 -0.01 0.04 -0.15 -0.04 7.69 7.54 2wwq81 ARG 36 H 0.00 0.66 0.01 -0.55 8.46 8.58 2wwq81 ARG 36 HA 0.00 0.04 0.61 -0.75 4.34 4.24 2wwq81 ARG 36 HB2 0.00 0.15 -0.10 -0.04 1.90 1.92 2wwq81 ARG 36 HB3 0.00 -0.06 0.03 -0.04 1.80 1.73 2wwq81 ARG 36 HG2 0.00 -0.07 -0.28 -0.04 1.67 1.28 2wwq81 ARG 36 HG3 0.00 -0.02 -0.03 -0.04 1.67 1.59 2wwq81 ARG 36 HD2 0.00 0.11 -0.05 -0.04 3.22 3.24 2wwq81 ARG 36 HD3 0.00 -0.04 -0.07 -0.04 3.22 3.07 2wwq81 GLN 37 H -0.00 0.37 0.22 -0.55 8.47 8.52 2wwq81 GLN 37 HA -0.00 0.16 0.65 -0.75 4.36 4.41 2wwq81 GLN 37 HB2 -0.00 -0.05 -0.02 -0.04 2.15 2.04 2wwq81 GLN 37 HB3 -0.00 0.09 0.21 -0.04 2.02 2.27 2wwq81 GLN 37 HG2 -0.00 0.17 0.02 -0.04 2.40 2.54 2wwq81 GLN 37 HG3 -0.00 -0.12 0.18 -0.04 2.39 2.40 2wwq81 GLN 37 HE21 -0.00 -0.07 0.06 -0.04 6.97 6.92 2wwq81 GLN 37 HE22 -0.00 0.09 0.11 -0.04 7.69 7.85 2wwq81 GLY 38 H -0.01 0.33 0.00 -0.55 8.43 8.21 2wwq81 GLY 38 HA2 -0.01 -0.00 -0.32 -0.51 4.01 3.16 2wwq81 GLY 38 HA3 -0.01 0.15 0.18 -0.51 4.01 3.82