============================================================================= 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 0.900 142.634 -63.654 -56.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbe41 MET 1 HA 0.02 -0.02 0.24 -0.75 4.52 4.00 2qbe41 MET 1 HB2 0.01 0.29 -0.15 -0.04 2.15 2.26 2qbe41 MET 1 HB3 0.01 -0.11 0.05 -0.04 2.03 1.94 2qbe41 MET 1 HG2 0.01 -0.08 0.00 -0.04 2.63 2.52 2qbe41 MET 1 HG3 0.01 -0.07 0.06 -0.04 2.56 2.52 2qbe41 MET 1 HE3 0.01 -0.03 -0.52 -0.04 2.10 1.52 2qbe41 LYS 2 H 0.02 0.16 0.09 -0.55 8.42 8.13 2qbe41 LYS 2 HA 0.01 -0.03 0.45 -0.75 4.32 3.99 2qbe41 LYS 2 HB2 0.01 0.02 0.11 -0.04 1.87 1.97 2qbe41 LYS 2 HB3 0.01 0.09 -0.00 -0.04 1.79 1.84 2qbe41 LYS 2 HG2 0.00 -0.12 -0.05 -0.04 1.46 1.25 2qbe41 LYS 2 HG3 0.01 -0.04 0.08 -0.04 1.46 1.47 2qbe41 LYS 2 HD2 0.00 0.08 -0.03 -0.04 1.69 1.70 2qbe41 LYS 2 HD3 0.00 -0.06 -0.00 -0.04 1.68 1.58 2qbe41 LYS 2 HE2 0.01 0.07 0.02 -0.04 2.99 3.05 2qbe41 LYS 2 HE3 0.01 -0.01 0.00 -0.04 2.99 2.94 2qbe41 VAL 3 H 0.00 0.00 0.19 -0.55 8.24 7.89 2qbe41 VAL 3 HA 0.01 0.09 0.77 -0.75 4.13 4.25 2qbe41 VAL 3 HB 0.00 0.06 0.04 -0.04 2.12 2.19 2qbe41 VAL 3 HG13 0.00 0.01 0.01 -0.04 0.97 0.96 2qbe41 VAL 3 HG23 0.00 -0.06 0.15 -0.04 0.95 1.00 2qbe41 ARG 4 H 0.00 -0.05 0.11 -0.55 8.46 7.97 2qbe41 ARG 4 HA 0.00 -0.02 0.33 -0.75 4.34 3.89 2qbe41 ARG 4 HB2 0.00 0.29 -0.34 -0.04 1.90 1.81 2qbe41 ARG 4 HB3 -0.00 -0.34 0.09 -0.04 1.80 1.51 2qbe41 ARG 4 HG2 0.00 -0.04 0.00 -0.04 1.67 1.59 2qbe41 ARG 4 HG3 0.00 -0.08 -0.24 -0.04 1.67 1.32 2qbe41 ARG 4 HD2 -0.00 0.21 -0.15 -0.04 3.22 3.24 2qbe41 ARG 4 HD3 -0.00 -0.04 -0.05 -0.04 3.22 3.09 2qbe41 ALA 5 H -0.00 -0.01 0.19 -0.55 8.40 8.02 2qbe41 ALA 5 HA -0.00 0.22 0.75 -0.75 4.34 4.56 2qbe41 ALA 5 HB3 -0.00 -0.01 0.03 -0.04 1.41 1.39 2qbe41 SER 6 H -0.00 -0.06 0.04 -0.55 8.46 7.89 2qbe41 SER 6 HA -0.00 0.22 0.83 -0.75 4.49 4.78 2qbe41 SER 6 HB2 -0.00 -0.04 0.12 -0.04 3.95 3.99 2qbe41 SER 6 HB3 -0.01 0.03 0.12 -0.04 3.93 4.03 2qbe41 VAL 7 H -0.00 0.27 -0.15 -0.55 8.24 7.81 2qbe41 VAL 7 HA -0.00 0.00 0.26 -0.75 4.13 3.64 2qbe41 VAL 7 HB 0.00 0.55 0.03 -0.04 2.12 2.67 2qbe41 VAL 7 HG13 -0.00 -0.17 -0.04 -0.04 0.97 0.72 2qbe41 VAL 7 HG23 0.00 -0.04 -0.37 -0.04 0.95 0.50 2qbe41 LYS 8 H -0.01 -0.00 -0.17 -0.55 8.42 7.69 2qbe41 LYS 8 HA -0.01 -0.11 0.31 -0.75 4.32 3.76 2qbe41 LYS 8 HB2 -0.01 -0.09 -0.12 -0.04 1.87 1.61 2qbe41 LYS 8 HB3 -0.02 0.32 -0.06 -0.04 1.79 1.99 2qbe41 LYS 8 HG2 -0.03 0.31 -0.07 -0.04 1.46 1.63 2qbe41 LYS 8 HG3 -0.02 -0.21 0.07 -0.04 1.46 1.26 2qbe41 LYS 8 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.55 2qbe41 LYS 8 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.55 2qbe41 LYS 8 HE2 -0.02 0.11 -0.02 -0.04 2.99 3.02 2qbe41 LYS 8 HE3 -0.02 0.05 -0.00 -0.04 2.99 2.97 2qbe41 LYS 9 H -0.02 0.02 0.06 -0.55 8.42 7.93 2qbe41 LYS 9 HA -0.03 0.04 0.36 -0.75 4.32 3.94 2qbe41 LYS 9 HB2 -0.03 -0.07 0.05 -0.04 1.87 1.78 2qbe41 LYS 9 HB3 -0.01 0.04 -0.01 -0.04 1.79 1.77 2qbe41 LYS 9 HG2 -0.01 0.05 -0.05 -0.04 1.46 1.41 2qbe41 LYS 9 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 2qbe41 LYS 9 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.59 2qbe41 LYS 9 HD3 -0.03 -0.07 -0.00 -0.04 1.68 1.54 2qbe41 LYS 9 HE2 -0.05 -0.01 -0.57 -0.04 2.99 2.33 2qbe41 LYS 9 HE3 -0.03 -0.01 -0.19 -0.04 2.99 2.73 2qbe41 LEU 10 H -0.10 -0.07 0.16 -0.55 8.37 7.81 2qbe41 LEU 10 HA -0.16 0.23 0.76 -0.75 4.35 4.42 2qbe41 LEU 10 HB2 -0.88 -0.15 0.04 -0.04 1.64 0.60 2qbe41 LEU 10 HB3 -0.74 -0.04 -0.03 -0.04 1.64 0.79 2qbe41 LEU 10 HG -0.16 0.15 -0.33 -0.04 1.64 1.26 2qbe41 LEU 10 HD13 -0.14 -0.04 -0.04 -0.04 0.93 0.66 2qbe41 LEU 10 HD23 -0.11 0.08 0.10 -0.04 0.89 0.91 2qbe41 CYS 11 H -0.09 0.04 0.21 -0.55 8.50 8.12 2qbe41 CYS 11 HA -0.01 0.31 0.85 -0.75 4.58 4.98 2qbe41 CYS 11 HB2 0.11 0.03 0.18 -0.04 2.97 3.25 2qbe41 CYS 11 HB3 0.26 0.10 -0.10 -0.04 2.97 3.18 2qbe41 ARG 12 H 0.03 0.19 0.17 -0.55 8.46 8.31 2qbe41 ARG 12 HA 0.02 0.18 0.45 -0.75 4.34 4.22 2qbe41 ARG 12 HB2 0.01 0.08 0.08 -0.04 1.90 2.03 2qbe41 ARG 12 HB3 0.02 0.04 0.15 -0.04 1.80 1.96 2qbe41 ARG 12 HG2 0.03 -0.00 0.10 -0.04 1.67 1.75 2qbe41 ARG 12 HG3 0.03 -0.10 0.00 -0.04 1.67 1.56 2qbe41 ARG 12 HD2 0.01 0.03 0.01 -0.04 3.22 3.23 2qbe41 ARG 12 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 2qbe41 ASN 13 H 0.06 -0.01 -0.21 -0.55 8.53 7.83 2qbe41 ASN 13 HA 0.03 0.19 0.43 -0.75 4.76 4.66 2qbe41 ASN 13 HB2 0.05 -0.07 0.04 -0.04 2.88 2.87 2qbe41 ASN 13 HB3 0.02 -0.20 0.19 -0.04 2.79 2.75 2qbe41 ASN 13 HD21 0.00 0.10 -0.05 -0.04 7.03 7.03 2qbe41 ASN 13 HD22 -0.01 -0.07 -0.14 -0.04 7.74 7.48 2qbe41 CYS 14 H 0.06 0.41 -0.68 -0.55 8.50 7.73 2qbe41 CYS 14 HA 0.06 0.24 0.65 -0.75 4.58 4.79 2qbe41 CYS 14 HB2 0.02 0.27 0.22 -0.04 2.97 3.43 2qbe41 CYS 14 HB3 0.02 0.01 -0.03 -0.04 2.97 2.94 2qbe41 LYS 15 H 0.03 0.35 0.37 -0.55 8.42 8.61 2qbe41 LYS 15 HA 0.01 0.20 0.75 -0.75 4.32 4.53 2qbe41 LYS 15 HB2 0.01 0.04 0.05 -0.04 1.87 1.92 2qbe41 LYS 15 HB3 0.01 -0.16 0.17 -0.04 1.79 1.77 2qbe41 LYS 15 HG2 0.01 -0.05 -0.10 -0.04 1.46 1.27 2qbe41 LYS 15 HG3 0.01 0.09 -0.47 -0.04 1.46 1.05 2qbe41 LYS 15 HD2 0.01 0.03 0.05 -0.04 1.69 1.74 2qbe41 LYS 15 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.57 2qbe41 LYS 15 HE2 0.01 0.11 -0.01 -0.04 2.99 3.05 2qbe41 LYS 15 HE3 0.00 -0.04 0.02 -0.04 2.99 2.93 2qbe41 ILE 16 H 0.01 -0.25 0.13 -0.55 8.25 7.60 2qbe41 ILE 16 HA 0.01 0.18 0.51 -0.75 4.18 4.12 2qbe41 ILE 16 HB 0.00 0.42 0.54 -0.04 1.89 2.81 2qbe41 ILE 16 HG12 0.00 -0.03 -0.11 -0.04 1.49 1.31 2qbe41 ILE 16 HG13 0.00 -0.01 -0.11 -0.04 1.21 1.05 2qbe41 ILE 16 HG23 0.00 0.01 -0.12 -0.04 0.93 0.78 2qbe41 ILE 16 HD13 0.00 -0.09 -0.51 -0.04 0.88 0.24 2qbe41 VAL 17 H 0.01 0.16 -0.05 -0.55 8.24 7.80 2qbe41 VAL 17 HA 0.00 0.27 0.88 -0.75 4.13 4.53 2qbe41 VAL 17 HB 0.01 -0.03 -0.06 -0.04 2.12 1.99 2qbe41 VAL 17 HG13 0.00 0.00 -0.06 -0.04 0.97 0.87 2qbe41 VAL 17 HG23 0.01 -0.01 -0.22 -0.04 0.95 0.69 2qbe41 LYS 18 H 0.00 0.18 -0.02 -0.55 8.42 8.03 2qbe41 LYS 18 HA 0.00 0.32 0.81 -0.75 4.32 4.70 2qbe41 LYS 18 HB2 0.00 0.02 -0.18 -0.04 1.87 1.68 2qbe41 LYS 18 HB3 0.00 -0.00 0.08 -0.04 1.79 1.83 2qbe41 LYS 18 HG2 0.00 -0.02 -0.44 -0.04 1.46 0.96 2qbe41 LYS 18 HG3 0.00 -0.02 -0.30 -0.04 1.46 1.10 2qbe41 LYS 18 HD2 0.00 0.01 -0.09 -0.04 1.69 1.57 2qbe41 LYS 18 HD3 0.00 -0.01 -0.08 -0.04 1.68 1.55 2qbe41 LYS 18 HE2 0.00 -0.02 -0.17 -0.04 2.99 2.76 2qbe41 LYS 18 HE3 0.00 0.01 -0.09 -0.04 2.99 2.87 2qbe41 ARG 19 H 0.00 0.21 -0.06 -0.55 8.46 8.06 2qbe41 ARG 19 HA 0.00 0.10 0.54 -0.75 4.34 4.22 2qbe41 ARG 19 HB2 0.00 0.03 0.08 -0.04 1.90 1.98 2qbe41 ARG 19 HB3 0.00 0.02 0.02 -0.04 1.80 1.80 2qbe41 ARG 19 HG2 0.00 0.03 -0.02 -0.04 1.67 1.65 2qbe41 ARG 19 HG3 0.00 -0.10 -0.08 -0.04 1.67 1.45 2qbe41 ARG 19 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 2qbe41 ARG 19 HD3 0.00 0.02 -0.02 -0.04 3.22 3.19 2qbe41 ASP 20 H 0.00 0.15 0.12 -0.55 8.40 8.13 2qbe41 ASP 20 HA 0.00 0.04 0.40 -0.75 4.63 4.31 2qbe41 ASP 20 HB2 0.00 0.02 -0.40 -0.04 2.71 2.29 2qbe41 ASP 20 HB3 0.00 -0.03 0.20 -0.04 2.70 2.83 2qbe41 GLY 21 H 0.00 0.10 0.41 -0.55 8.43 8.39 2qbe41 GLY 21 HA2 0.00 0.11 0.32 -0.51 4.01 3.93 2qbe41 GLY 21 HA3 0.00 0.01 0.30 -0.51 4.01 3.80 2qbe41 VAL 22 H 0.00 0.44 0.22 -0.55 8.24 8.35 2qbe41 VAL 22 HA 0.00 0.14 0.93 -0.75 4.13 4.45 2qbe41 VAL 22 HB 0.00 0.03 0.16 -0.04 2.12 2.26 2qbe41 VAL 22 HG13 0.00 -0.00 -0.27 -0.04 0.97 0.66 2qbe41 VAL 22 HG23 0.00 -0.01 -0.05 -0.04 0.95 0.85 2qbe41 ILE 23 H 0.00 0.11 0.09 -0.55 8.25 7.90 2qbe41 ILE 23 HA 0.00 0.13 0.60 -0.75 4.18 4.16 2qbe41 ILE 23 HB 0.00 -0.13 0.18 -0.04 1.89 1.90 2qbe41 ILE 23 HG12 0.00 0.02 -0.08 -0.04 1.49 1.38 2qbe41 ILE 23 HG13 0.00 -0.03 -0.02 -0.04 1.21 1.12 2qbe41 ILE 23 HG23 0.00 0.02 -0.15 -0.04 0.93 0.76 2qbe41 ILE 23 HD13 0.00 0.01 -0.00 -0.04 0.88 0.84 2qbe41 ARG 24 H 0.00 0.68 0.43 -0.55 8.46 9.02 2qbe41 ARG 24 HA 0.01 0.24 0.69 -0.75 4.34 4.52 2qbe41 ARG 24 HB2 0.01 -0.13 0.06 -0.04 1.90 1.80 2qbe41 ARG 24 HB3 0.01 0.05 0.19 -0.04 1.80 2.01 2qbe41 ARG 24 HG2 0.01 0.08 0.05 -0.04 1.67 1.76 2qbe41 ARG 24 HG3 0.00 -0.07 -0.33 -0.04 1.67 1.24 2qbe41 ARG 24 HD2 0.00 -0.00 0.06 -0.04 3.22 3.24 2qbe41 ARG 24 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.14 2qbe41 VAL 25 H 0.01 0.54 0.16 -0.55 8.24 8.41 2qbe41 VAL 25 HA 0.01 -0.06 0.78 -0.75 4.13 4.11 2qbe41 VAL 25 HB 0.02 0.05 -0.10 -0.04 2.12 2.05 2qbe41 VAL 25 HG13 0.04 -0.01 -0.37 -0.04 0.97 0.59 2qbe41 VAL 25 HG23 0.00 0.09 -0.37 -0.04 0.95 0.64 2qbe41 ILE 26 H 0.03 -0.06 0.20 -0.55 8.25 7.86 2qbe41 ILE 26 HA 0.03 0.27 0.98 -0.75 4.18 4.70 2qbe41 ILE 26 HB 0.01 -0.04 0.09 -0.04 1.89 1.91 2qbe41 ILE 26 HG12 0.01 -0.22 -0.25 -0.04 1.49 1.00 2qbe41 ILE 26 HG13 0.01 0.05 -0.10 -0.04 1.21 1.13 2qbe41 ILE 26 HG23 0.01 0.03 -0.09 -0.04 0.93 0.84 2qbe41 ILE 26 HD13 0.01 0.14 -0.21 -0.04 0.88 0.78 2qbe41 CYS 27 H 0.02 0.29 0.03 -0.55 8.50 8.30 2qbe41 CYS 27 HA 0.05 0.42 0.84 -0.75 4.58 5.14 2qbe41 CYS 27 HB2 0.26 -0.03 -0.16 -0.04 2.97 3.00 2qbe41 CYS 27 HB3 -0.03 0.23 0.11 -0.04 2.97 3.24 2qbe41 SER 28 H 0.01 0.42 0.12 -0.55 8.46 8.46 2qbe41 SER 28 HA -0.02 0.09 0.33 -0.75 4.49 4.15 2qbe41 SER 28 HB2 -0.01 0.01 -0.03 -0.04 3.95 3.88 2qbe41 SER 28 HB3 -0.00 0.02 0.10 -0.04 3.93 4.00 2qbe41 ALA 29 H -0.05 -0.12 -0.53 -0.55 8.40 7.15 2qbe41 ALA 29 HA -0.05 0.19 0.64 -0.75 4.34 4.37 2qbe41 ALA 29 HB3 -0.06 -0.04 0.06 -0.04 1.41 1.33 2qbe41 GLU 30 H -0.38 -0.01 0.03 -0.55 8.60 7.69 2qbe41 GLU 30 HA -0.15 0.30 0.84 -0.75 4.29 4.52 2qbe41 GLU 30 HB2 -0.58 -0.05 0.11 -0.04 2.09 1.52 2qbe41 GLU 30 HB3 -0.39 -0.09 -0.02 -0.04 1.99 1.45 2qbe41 GLU 30 HG2 -0.09 0.03 -0.04 -0.04 2.34 2.20 2qbe41 GLU 30 HG3 -0.05 0.03 -0.01 -0.04 2.34 2.27 2qbe41 PRO 31 HA -0.04 0.09 0.50 -0.51 4.44 4.48 2qbe41 PRO 31 HB2 -0.02 0.03 0.04 -0.04 2.28 2.29 2qbe41 PRO 31 HB3 -0.02 0.06 0.12 -0.04 2.02 2.14 2qbe41 PRO 31 HG2 -0.03 0.04 0.10 -0.04 2.03 2.09 2qbe41 PRO 31 HG3 -0.04 0.11 0.05 -0.04 2.03 2.11 2qbe41 PRO 31 HD2 -0.06 0.05 0.24 -0.04 3.68 3.87 2qbe41 PRO 31 HD3 -0.08 0.38 0.35 -0.04 3.65 4.26 2qbe41 LYS 32 H -0.05 0.06 -0.29 -0.55 8.42 7.59 2qbe41 LYS 32 HA 0.03 0.15 0.36 -0.75 4.32 4.11 2qbe41 LYS 32 HB2 0.07 -0.04 -0.06 -0.04 1.87 1.80 2qbe41 LYS 32 HB3 0.06 0.05 0.07 -0.04 1.79 1.92 2qbe41 LYS 32 HG2 0.01 0.06 0.01 -0.04 1.46 1.50 2qbe41 LYS 32 HG3 -0.01 -0.07 0.04 -0.04 1.46 1.38 2qbe41 LYS 32 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 2qbe41 LYS 32 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 2qbe41 LYS 32 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 2qbe41 LYS 32 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 2qbe41 HIS 33 H 0.02 0.27 -0.63 -0.55 8.41 7.52 2qbe41 HIS 33 HA 0.00 0.14 0.46 -0.75 4.63 4.47 2qbe41 HIS 33 HB2 0.00 0.04 0.01 -0.04 3.26 3.28 2qbe41 HIS 33 HB3 0.00 -0.07 -0.11 -0.04 3.20 2.98 2qbe41 HIS 33 HD2 0.00 0.04 -0.31 -0.04 6.97 6.65 2qbe41 HIS 33 HE1 0.00 -0.07 -0.05 -0.04 7.75 7.58 2qbe41 LYS 34 H 0.06 0.19 -0.11 -0.55 8.42 8.01 2qbe41 LYS 34 HA 0.04 0.10 0.41 -0.75 4.32 4.11 2qbe41 LYS 34 HB2 0.02 -0.17 0.25 -0.04 1.87 1.93 2qbe41 LYS 34 HB3 0.02 0.13 0.25 -0.04 1.79 2.15 2qbe41 LYS 34 HG2 0.01 0.04 -0.11 -0.04 1.46 1.36 2qbe41 LYS 34 HG3 0.02 0.09 0.11 -0.04 1.46 1.64 2qbe41 LYS 34 HD2 0.01 -0.04 0.02 -0.04 1.69 1.64 2qbe41 LYS 34 HD3 0.01 -0.10 0.08 -0.04 1.68 1.63 2qbe41 LYS 34 HE2 0.00 0.05 0.10 -0.04 2.99 3.10 2qbe41 LYS 34 HE3 0.01 0.07 0.03 -0.04 2.99 3.06 2qbe41 GLN 35 H 0.03 -0.03 0.30 -0.55 8.47 8.22 2qbe41 GLN 35 HA 0.02 0.47 0.83 -0.75 4.36 4.91 2qbe41 GLN 35 HB2 0.01 -0.12 0.03 -0.04 2.15 2.02 2qbe41 GLN 35 HB3 0.01 -0.07 0.11 -0.04 2.02 2.02 2qbe41 GLN 35 HG2 0.01 -0.13 -0.07 -0.04 2.40 2.16 2qbe41 GLN 35 HG3 0.02 0.04 -0.26 -0.04 2.39 2.15 2qbe41 GLN 35 HE21 -0.02 0.03 0.01 -0.04 6.97 6.96 2qbe41 GLN 35 HE22 0.02 -0.26 -0.02 -0.04 7.69 7.39 2qbe41 ARG 36 H 0.01 0.34 0.12 -0.55 8.46 8.38 2qbe41 ARG 36 HA 0.01 -0.02 0.62 -0.75 4.34 4.19 2qbe41 ARG 36 HB2 0.01 0.13 -0.29 -0.04 1.90 1.71 2qbe41 ARG 36 HB3 0.00 -0.03 0.18 -0.04 1.80 1.92 2qbe41 ARG 36 HG2 0.00 -0.16 0.08 -0.04 1.67 1.56 2qbe41 ARG 36 HG3 0.00 0.00 0.01 -0.04 1.67 1.64 2qbe41 ARG 36 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 2qbe41 ARG 36 HD3 0.00 0.11 -0.05 -0.04 3.22 3.24 2qbe41 GLN 37 H 0.00 0.02 0.12 -0.55 8.47 8.07 2qbe41 GLN 37 HA 0.00 -0.17 0.39 -0.75 4.36 3.82 2qbe41 GLN 37 HB2 0.00 -0.08 0.15 -0.04 2.15 2.18 2qbe41 GLN 37 HB3 0.00 0.12 0.09 -0.04 2.02 2.20 2qbe41 GLN 37 HG2 0.00 -0.00 -0.16 -0.04 2.40 2.20 2qbe41 GLN 37 HG3 0.00 -0.08 0.03 -0.04 2.39 2.31 2qbe41 GLN 37 HE21 0.00 -0.07 -0.05 -0.04 6.97 6.81 2qbe41 GLN 37 HE22 0.00 -0.05 0.00 -0.04 7.69 7.60 2qbe41 GLY 38 H 0.00 -0.06 0.13 -0.55 8.43 7.95 2qbe41 GLY 38 HA2 -0.00 0.20 0.20 -0.51 4.01 3.90 2qbe41 GLY 38 HA3 -0.00 -0.07 0.27 -0.51 4.01 3.71