============================================================================= 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 0.900 142.846 -63.540 -55.760 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z4l41 MET 1 HA 0.01 0.21 0.38 -0.75 4.52 4.36 2z4l41 MET 1 HB2 0.01 -0.09 0.09 -0.04 2.15 2.12 2z4l41 MET 1 HB3 0.01 -0.14 0.07 -0.04 2.03 1.93 2z4l41 MET 1 HG2 0.01 0.03 -0.50 -0.04 2.63 2.13 2z4l41 MET 1 HG3 0.01 0.24 -0.14 -0.04 2.56 2.63 2z4l41 MET 1 HE3 0.01 -0.02 0.00 -0.04 2.10 2.05 2z4l41 LYS 2 H 0.02 0.38 0.19 -0.55 8.42 8.45 2z4l41 LYS 2 HA 0.01 0.06 0.62 -0.75 4.32 4.26 2z4l41 LYS 2 HB2 0.02 0.06 0.04 -0.04 1.87 1.94 2z4l41 LYS 2 HB3 0.01 0.02 -0.04 -0.04 1.79 1.73 2z4l41 LYS 2 HG2 0.01 0.04 -0.08 -0.04 1.46 1.39 2z4l41 LYS 2 HG3 0.01 -0.32 0.11 -0.04 1.46 1.22 2z4l41 LYS 2 HD2 0.01 0.06 -0.01 -0.04 1.69 1.71 2z4l41 LYS 2 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 2z4l41 LYS 2 HE2 0.01 0.10 -0.03 -0.04 2.99 3.03 2z4l41 LYS 2 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2z4l41 VAL 3 H 0.01 -0.00 0.11 -0.55 8.24 7.80 2z4l41 VAL 3 HA 0.01 0.12 0.82 -0.75 4.13 4.32 2z4l41 VAL 3 HB 0.00 0.07 -0.05 -0.04 2.12 2.11 2z4l41 VAL 3 HG13 0.00 0.01 -0.16 -0.04 0.97 0.78 2z4l41 VAL 3 HG23 0.00 -0.09 0.10 -0.04 0.95 0.92 2z4l41 ARG 4 H 0.00 -0.02 0.11 -0.55 8.46 8.00 2z4l41 ARG 4 HA 0.00 -0.01 0.34 -0.75 4.34 3.92 2z4l41 ARG 4 HB2 0.00 0.22 -0.32 -0.04 1.90 1.76 2z4l41 ARG 4 HB3 -0.00 -0.12 0.09 -0.04 1.80 1.72 2z4l41 ARG 4 HG2 0.00 -0.02 -0.01 -0.04 1.67 1.60 2z4l41 ARG 4 HG3 0.00 -0.18 -0.37 -0.04 1.67 1.08 2z4l41 ARG 4 HD2 -0.00 0.21 -0.15 -0.04 3.22 3.24 2z4l41 ARG 4 HD3 -0.00 -0.01 -0.04 -0.04 3.22 3.13 2z4l41 ALA 5 H -0.00 0.02 0.17 -0.55 8.40 8.05 2z4l41 ALA 5 HA 0.00 0.26 0.82 -0.75 4.34 4.67 2z4l41 ALA 5 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.44 2z4l41 SER 6 H -0.00 -0.07 -0.01 -0.55 8.46 7.84 2z4l41 SER 6 HA -0.00 0.22 0.88 -0.75 4.49 4.83 2z4l41 SER 6 HB2 -0.00 -0.03 0.17 -0.04 3.95 4.05 2z4l41 SER 6 HB3 -0.00 0.01 0.06 -0.04 3.93 3.96 2z4l41 VAL 7 H -0.00 0.33 -0.16 -0.55 8.24 7.86 2z4l41 VAL 7 HA 0.00 -0.02 0.31 -0.75 4.13 3.67 2z4l41 VAL 7 HB 0.00 0.61 0.11 -0.04 2.12 2.80 2z4l41 VAL 7 HG13 0.00 -0.00 0.08 -0.04 0.97 1.01 2z4l41 VAL 7 HG23 0.01 -0.05 -0.22 -0.04 0.95 0.65 2z4l41 LYS 8 H -0.00 0.02 -0.08 -0.55 8.42 7.80 2z4l41 LYS 8 HA -0.01 -0.07 0.29 -0.75 4.32 3.78 2z4l41 LYS 8 HB2 -0.01 -0.07 -0.22 -0.04 1.87 1.53 2z4l41 LYS 8 HB3 -0.01 0.29 -0.10 -0.04 1.79 1.92 2z4l41 LYS 8 HG2 -0.02 0.07 -0.06 -0.04 1.46 1.41 2z4l41 LYS 8 HG3 -0.01 -0.10 0.05 -0.04 1.46 1.36 2z4l41 LYS 8 HD2 -0.01 -0.06 -0.04 -0.04 1.69 1.54 2z4l41 LYS 8 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 2z4l41 LYS 8 HE2 -0.02 0.12 -0.05 -0.04 2.99 2.99 2z4l41 LYS 8 HE3 -0.03 0.02 -0.08 -0.04 2.99 2.86 2z4l41 LYS 9 H -0.01 0.03 0.04 -0.55 8.42 7.93 2z4l41 LYS 9 HA -0.01 0.03 0.38 -0.75 4.32 3.97 2z4l41 LYS 9 HB2 -0.02 -0.22 0.13 -0.04 1.87 1.73 2z4l41 LYS 9 HB3 -0.00 0.03 -0.02 -0.04 1.79 1.75 2z4l41 LYS 9 HG2 -0.01 0.05 -0.02 -0.04 1.46 1.44 2z4l41 LYS 9 HG3 -0.01 -0.05 0.05 -0.04 1.46 1.42 2z4l41 LYS 9 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 2z4l41 LYS 9 HD3 -0.03 0.01 -0.27 -0.04 1.68 1.35 2z4l41 LYS 9 HE2 -0.03 -0.01 -0.14 -0.04 2.99 2.76 2z4l41 LYS 9 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.85 2z4l41 LEU 10 H -0.04 0.12 0.00 -0.55 8.37 7.90 2z4l41 LEU 10 HA -0.11 0.15 0.50 -0.75 4.35 4.14 2z4l41 LEU 10 HB2 -0.23 -0.04 -0.15 -0.04 1.64 1.17 2z4l41 LEU 10 HB3 -0.61 -0.14 0.09 -0.04 1.64 0.94 2z4l41 LEU 10 HG -0.13 0.35 0.16 -0.04 1.64 1.98 2z4l41 LEU 10 HD13 -0.24 0.00 -0.03 -0.04 0.93 0.62 2z4l41 LEU 10 HD23 -0.22 -0.03 -0.01 -0.04 0.89 0.59 2z4l41 CYS 11 H -0.12 0.04 0.10 -0.55 8.50 7.96 2z4l41 CYS 11 HA -0.02 0.28 0.73 -0.75 4.58 4.81 2z4l41 CYS 11 HB2 0.08 -0.03 0.22 -0.04 2.97 3.18 2z4l41 CYS 11 HB3 0.08 0.10 0.08 -0.04 2.97 3.19 2z4l41 ARG 12 H 0.03 0.17 0.16 -0.55 8.46 8.28 2z4l41 ARG 12 HA 0.01 0.23 0.61 -0.75 4.34 4.43 2z4l41 ARG 12 HB2 0.01 0.06 0.15 -0.04 1.90 2.09 2z4l41 ARG 12 HB3 0.01 0.03 0.11 -0.04 1.80 1.91 2z4l41 ARG 12 HG2 0.02 -0.04 0.08 -0.04 1.67 1.69 2z4l41 ARG 12 HG3 0.02 -0.00 -0.17 -0.04 1.67 1.48 2z4l41 ARG 12 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 2z4l41 ARG 12 HD3 0.01 0.00 -0.01 -0.04 3.22 3.19 2z4l41 ASN 13 H 0.07 -0.05 -0.28 -0.55 8.53 7.72 2z4l41 ASN 13 HA 0.03 0.29 0.71 -0.75 4.76 5.03 2z4l41 ASN 13 HB2 0.07 -0.08 0.02 -0.04 2.88 2.84 2z4l41 ASN 13 HB3 0.02 -0.16 0.12 -0.04 2.79 2.74 2z4l41 ASN 13 HD21 0.03 0.10 -0.05 -0.04 7.03 7.06 2z4l41 ASN 13 HD22 0.06 -0.11 -0.00 -0.04 7.74 7.64 2z4l41 CYS 14 H 0.04 0.25 -0.50 -0.55 8.50 7.75 2z4l41 CYS 14 HA 0.05 0.28 0.74 -0.75 4.58 4.90 2z4l41 CYS 14 HB2 0.01 0.14 0.07 -0.04 2.97 3.15 2z4l41 CYS 14 HB3 0.02 0.02 -0.04 -0.04 2.97 2.93 2z4l41 LYS 15 H 0.02 0.23 0.31 -0.55 8.42 8.42 2z4l41 LYS 15 HA 0.01 0.25 0.86 -0.75 4.32 4.69 2z4l41 LYS 15 HB2 0.01 0.04 -0.03 -0.04 1.87 1.86 2z4l41 LYS 15 HB3 0.01 -0.14 0.12 -0.04 1.79 1.74 2z4l41 LYS 15 HG2 0.01 -0.03 -0.11 -0.04 1.46 1.28 2z4l41 LYS 15 HG3 0.01 0.03 -0.50 -0.04 1.46 0.96 2z4l41 LYS 15 HD2 0.01 0.05 0.04 -0.04 1.69 1.75 2z4l41 LYS 15 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.57 2z4l41 LYS 15 HE2 0.01 0.08 -0.04 -0.04 2.99 3.00 2z4l41 LYS 15 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 2z4l41 ILE 16 H 0.01 -0.32 0.22 -0.55 8.25 7.61 2z4l41 ILE 16 HA 0.01 0.23 0.56 -0.75 4.18 4.22 2z4l41 ILE 16 HB 0.00 0.26 0.44 -0.04 1.89 2.55 2z4l41 ILE 16 HG12 0.00 0.01 -0.22 -0.04 1.49 1.25 2z4l41 ILE 16 HG13 0.01 -0.20 -0.74 -0.04 1.21 0.24 2z4l41 ILE 16 HG23 0.00 -0.00 -0.06 -0.04 0.93 0.83 2z4l41 ILE 16 HD13 0.00 -0.00 -0.10 -0.04 0.88 0.74 2z4l41 VAL 17 H 0.01 -0.11 -0.05 -0.55 8.24 7.53 2z4l41 VAL 17 HA 0.00 0.16 0.49 -0.75 4.13 4.04 2z4l41 VAL 17 HB 0.01 -0.03 -0.09 -0.04 2.12 1.97 2z4l41 VAL 17 HG13 0.00 0.00 -0.10 -0.04 0.97 0.83 2z4l41 VAL 17 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.81 2z4l41 LYS 18 H 0.00 0.16 -0.01 -0.55 8.42 8.02 2z4l41 LYS 18 HA 0.00 0.27 0.81 -0.75 4.32 4.65 2z4l41 LYS 18 HB2 0.00 0.07 -0.15 -0.04 1.87 1.76 2z4l41 LYS 18 HB3 0.00 -0.02 0.09 -0.04 1.79 1.82 2z4l41 LYS 18 HG2 0.00 -0.05 -0.35 -0.04 1.46 1.03 2z4l41 LYS 18 HG3 0.00 0.04 -0.40 -0.04 1.46 1.06 2z4l41 LYS 18 HD2 0.00 0.02 -0.08 -0.04 1.69 1.59 2z4l41 LYS 18 HD3 0.00 -0.02 -0.05 -0.04 1.68 1.57 2z4l41 LYS 18 HE2 0.00 -0.01 -0.11 -0.04 2.99 2.83 2z4l41 LYS 18 HE3 0.00 0.05 -0.07 -0.04 2.99 2.93 2z4l41 ARG 19 H 0.00 0.27 -0.04 -0.55 8.46 8.14 2z4l41 ARG 19 HA 0.00 0.13 0.66 -0.75 4.34 4.38 2z4l41 ARG 19 HB2 0.00 0.01 0.10 -0.04 1.90 1.97 2z4l41 ARG 19 HB3 0.00 0.02 0.01 -0.04 1.80 1.79 2z4l41 ARG 19 HG2 0.00 0.04 -0.05 -0.04 1.67 1.62 2z4l41 ARG 19 HG3 0.00 -0.11 -0.18 -0.04 1.67 1.34 2z4l41 ARG 19 HD2 0.00 0.02 -0.04 -0.04 3.22 3.16 2z4l41 ARG 19 HD3 0.00 0.03 -0.03 -0.04 3.22 3.18 2z4l41 ASP 20 H 0.00 0.19 0.09 -0.55 8.40 8.13 2z4l41 ASP 20 HA 0.00 0.04 0.40 -0.75 4.63 4.32 2z4l41 ASP 20 HB2 0.00 0.15 -0.01 -0.04 2.71 2.82 2z4l41 ASP 20 HB3 0.00 0.01 0.09 -0.04 2.70 2.77 2z4l41 GLY 21 H 0.00 0.18 0.36 -0.55 8.43 8.42 2z4l41 GLY 21 HA2 0.00 0.12 0.33 -0.51 4.01 3.95 2z4l41 GLY 21 HA3 0.00 0.02 0.25 -0.51 4.01 3.77 2z4l41 VAL 22 H 0.00 0.05 0.25 -0.55 8.24 7.99 2z4l41 VAL 22 HA 0.00 0.04 0.53 -0.75 4.13 3.94 2z4l41 VAL 22 HB 0.00 -0.04 0.02 -0.04 2.12 2.06 2z4l41 VAL 22 HG13 0.00 0.01 0.06 -0.04 0.97 1.01 2z4l41 VAL 22 HG23 0.00 -0.02 0.23 -0.04 0.95 1.13 2z4l41 ILE 23 H 0.00 0.09 0.20 -0.55 8.25 7.99 2z4l41 ILE 23 HA 0.00 0.16 0.49 -0.75 4.18 4.09 2z4l41 ILE 23 HB 0.00 -0.22 0.26 -0.04 1.89 1.89 2z4l41 ILE 23 HG12 0.00 0.03 -0.03 -0.04 1.49 1.45 2z4l41 ILE 23 HG13 0.00 0.08 0.11 -0.04 1.21 1.36 2z4l41 ILE 23 HG23 0.00 0.03 -0.06 -0.04 0.93 0.86 2z4l41 ILE 23 HD13 0.00 0.02 0.04 -0.04 0.88 0.90 2z4l41 ARG 24 H 0.00 0.46 0.31 -0.55 8.46 8.68 2z4l41 ARG 24 HA 0.01 0.07 0.40 -0.75 4.34 4.06 2z4l41 ARG 24 HB2 0.01 -0.10 -0.05 -0.04 1.90 1.72 2z4l41 ARG 24 HB3 0.01 0.18 0.13 -0.04 1.80 2.09 2z4l41 ARG 24 HG2 0.01 -0.04 0.05 -0.04 1.67 1.65 2z4l41 ARG 24 HG3 0.00 0.14 -0.07 -0.04 1.67 1.70 2z4l41 ARG 24 HD2 0.00 -0.13 0.05 -0.04 3.22 3.11 2z4l41 ARG 24 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 2z4l41 VAL 25 H 0.01 0.41 0.03 -0.55 8.24 8.14 2z4l41 VAL 25 HA 0.01 -0.09 0.90 -0.75 4.13 4.20 2z4l41 VAL 25 HB 0.02 0.02 0.04 -0.04 2.12 2.16 2z4l41 VAL 25 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.74 2z4l41 VAL 25 HG23 0.01 0.14 -0.42 -0.04 0.95 0.64 2z4l41 ILE 26 H 0.02 -0.18 0.24 -0.55 8.25 7.78 2z4l41 ILE 26 HA 0.02 0.29 0.99 -0.75 4.18 4.73 2z4l41 ILE 26 HB 0.01 -0.06 0.08 -0.04 1.89 1.89 2z4l41 ILE 26 HG12 0.01 -0.23 -0.23 -0.04 1.49 1.00 2z4l41 ILE 26 HG13 0.01 0.05 -0.09 -0.04 1.21 1.13 2z4l41 ILE 26 HG23 0.01 0.03 -0.12 -0.04 0.93 0.81 2z4l41 ILE 26 HD13 0.01 0.13 -0.21 -0.04 0.88 0.76 2z4l41 CYS 27 H 0.02 0.28 0.06 -0.55 8.50 8.31 2z4l41 CYS 27 HA 0.04 0.61 1.05 -0.75 4.58 5.52 2z4l41 CYS 27 HB2 0.18 0.01 -0.14 -0.04 2.97 2.98 2z4l41 CYS 27 HB3 -0.04 0.26 0.13 -0.04 2.97 3.28 2z4l41 SER 28 H 0.01 0.46 0.17 -0.55 8.46 8.55 2z4l41 SER 28 HA -0.02 0.14 0.48 -0.75 4.49 4.35 2z4l41 SER 28 HB2 -0.01 0.02 0.20 -0.04 3.95 4.12 2z4l41 SER 28 HB3 -0.00 0.01 0.07 -0.04 3.93 3.97 2z4l41 ALA 29 H -0.07 -0.03 -0.91 -0.55 8.40 6.84 2z4l41 ALA 29 HA -0.04 0.24 0.85 -0.75 4.34 4.64 2z4l41 ALA 29 HB3 -0.04 -0.03 -0.03 -0.04 1.41 1.27 2z4l41 GLU 30 H -0.34 0.03 0.05 -0.55 8.60 7.79 2z4l41 GLU 30 HA -0.17 0.36 1.04 -0.75 4.29 4.77 2z4l41 GLU 30 HB2 -1.12 -0.06 0.12 -0.04 2.09 0.98 2z4l41 GLU 30 HB3 -0.40 -0.10 0.02 -0.04 1.99 1.47 2z4l41 GLU 30 HG2 -0.13 0.09 -0.19 -0.04 2.34 2.07 2z4l41 GLU 30 HG3 -0.09 0.00 -0.04 -0.04 2.34 2.17 2z4l41 PRO 31 HA -0.04 0.11 0.51 -0.51 4.44 4.50 2z4l41 PRO 31 HB2 -0.02 0.05 0.04 -0.04 2.28 2.30 2z4l41 PRO 31 HB3 -0.02 0.08 0.14 -0.04 2.02 2.17 2z4l41 PRO 31 HG2 -0.03 0.06 0.08 -0.04 2.03 2.10 2z4l41 PRO 31 HG3 -0.04 0.07 0.04 -0.04 2.03 2.06 2z4l41 PRO 31 HD2 -0.06 0.09 0.24 -0.04 3.68 3.90 2z4l41 PRO 31 HD3 -0.08 0.31 0.24 -0.04 3.65 4.09 2z4l41 LYS 32 H -0.07 0.04 -0.33 -0.55 8.42 7.51 2z4l41 LYS 32 HA 0.03 0.19 0.42 -0.75 4.32 4.21 2z4l41 LYS 32 HB2 0.11 -0.05 -0.04 -0.04 1.87 1.85 2z4l41 LYS 32 HB3 0.07 0.06 0.04 -0.04 1.79 1.92 2z4l41 LYS 32 HG2 0.01 0.07 0.01 -0.04 1.46 1.51 2z4l41 LYS 32 HG3 -0.02 -0.08 0.05 -0.04 1.46 1.37 2z4l41 LYS 32 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2z4l41 LYS 32 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.64 2z4l41 LYS 32 HE2 0.04 0.02 -0.01 -0.04 2.99 3.01 2z4l41 LYS 32 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 2z4l41 HIS 33 H 0.00 0.29 -0.38 -0.55 8.41 7.77 2z4l41 HIS 33 HA 0.00 0.15 0.43 -0.75 4.63 4.46 2z4l41 HIS 33 HB2 0.00 0.05 -0.01 -0.04 3.26 3.26 2z4l41 HIS 33 HB3 0.00 -0.04 -0.00 -0.04 3.20 3.11 2z4l41 HIS 33 HD2 0.00 0.01 -0.25 -0.04 6.97 6.68 2z4l41 HIS 33 HE1 0.00 -0.03 0.01 -0.04 7.75 7.68 2z4l41 LYS 34 H 0.06 0.32 -0.56 -0.55 8.42 7.69 2z4l41 LYS 34 HA 0.04 0.16 0.62 -0.75 4.32 4.39 2z4l41 LYS 34 HB2 0.02 0.25 0.35 -0.04 1.87 2.44 2z4l41 LYS 34 HB3 0.01 0.01 0.20 -0.04 1.79 1.97 2z4l41 LYS 34 HG2 0.01 -0.09 0.17 -0.04 1.46 1.51 2z4l41 LYS 34 HG3 0.01 -0.14 0.15 -0.04 1.46 1.44 2z4l41 LYS 34 HD2 -0.01 -0.06 0.09 -0.04 1.69 1.67 2z4l41 LYS 34 HD3 -0.01 0.03 0.24 -0.04 1.68 1.90 2z4l41 LYS 34 HE2 0.00 0.09 0.11 -0.04 2.99 3.15 2z4l41 LYS 34 HE3 0.00 -0.06 0.07 -0.04 2.99 2.96 2z4l41 GLN 35 H 0.03 0.19 0.31 -0.55 8.47 8.46 2z4l41 GLN 35 HA 0.02 0.10 0.68 -0.75 4.36 4.41 2z4l41 GLN 35 HB2 0.01 -0.01 0.08 -0.04 2.15 2.20 2z4l41 GLN 35 HB3 0.01 -0.10 0.07 -0.04 2.02 1.97 2z4l41 GLN 35 HG2 0.01 -0.09 -0.08 -0.04 2.40 2.20 2z4l41 GLN 35 HG3 0.02 -0.08 -0.26 -0.04 2.39 2.03 2z4l41 GLN 35 HE21 -0.03 0.10 0.05 -0.04 6.97 7.05 2z4l41 GLN 35 HE22 -0.01 -0.18 0.01 -0.04 7.69 7.47 2z4l41 ARG 36 H 0.01 0.33 0.06 -0.55 8.46 8.30 2z4l41 ARG 36 HA 0.01 -0.11 0.34 -0.75 4.34 3.82 2z4l41 ARG 36 HB2 0.01 0.29 -0.40 -0.04 1.90 1.76 2z4l41 ARG 36 HB3 0.01 -0.04 0.11 -0.04 1.80 1.84 2z4l41 ARG 36 HG2 0.00 -0.14 0.09 -0.04 1.67 1.57 2z4l41 ARG 36 HG3 0.01 0.07 0.13 -0.04 1.67 1.83 2z4l41 ARG 36 HD2 0.00 -0.04 0.05 -0.04 3.22 3.19 2z4l41 ARG 36 HD3 0.00 0.10 0.00 -0.04 3.22 3.29 2z4l41 GLN 37 H 0.00 0.07 0.08 -0.55 8.47 8.08 2z4l41 GLN 37 HA 0.00 -0.12 0.32 -0.75 4.36 3.81 2z4l41 GLN 37 HB2 0.00 -0.14 0.03 -0.04 2.15 2.00 2z4l41 GLN 37 HB3 0.00 0.62 -0.03 -0.04 2.02 2.58 2z4l41 GLN 37 HG2 0.00 0.01 0.10 -0.04 2.40 2.47 2z4l41 GLN 37 HG3 0.00 -0.10 0.04 -0.04 2.39 2.29 2z4l41 GLN 37 HE21 0.00 -0.08 -0.09 -0.04 6.97 6.76 2z4l41 GLN 37 HE22 0.00 -0.04 -0.04 -0.04 7.69 7.57 2z4l41 GLY 38 H 0.00 -0.14 -0.44 -0.55 8.43 7.31 2z4l41 GLY 38 HA2 0.00 0.13 0.42 -0.51 4.01 4.05 2z4l41 GLY 38 HA3 0.00 0.18 0.29 -0.51 4.01 3.97