============================================================================= 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 -95.908 80.510 167.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1t41 MET 1 HA 0.01 0.11 0.18 -0.75 4.52 4.07 3i1t41 MET 1 HB2 0.01 0.21 -0.30 -0.04 2.15 2.03 3i1t41 MET 1 HB3 0.01 -0.09 -0.05 -0.04 2.03 1.87 3i1t41 MET 1 HG2 0.01 0.10 -0.22 -0.04 2.63 2.47 3i1t41 MET 1 HG3 0.01 -0.08 -0.13 -0.04 2.56 2.32 3i1t41 MET 1 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.02 3i1t41 LYS 2 H 0.01 0.25 0.31 -0.55 8.42 8.44 3i1t41 LYS 2 HA 0.00 0.08 0.92 -0.75 4.32 4.56 3i1t41 LYS 2 HB2 -0.00 0.10 0.16 -0.04 1.87 2.09 3i1t41 LYS 2 HB3 -0.00 0.10 0.07 -0.04 1.79 1.91 3i1t41 LYS 2 HG2 0.00 0.11 -0.18 -0.04 1.46 1.35 3i1t41 LYS 2 HG3 -0.01 -0.00 -0.04 -0.04 1.46 1.37 3i1t41 LYS 2 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.59 3i1t41 LYS 2 HD3 -0.01 0.01 0.02 -0.04 1.68 1.67 3i1t41 LYS 2 HE2 -0.00 0.13 0.11 -0.04 2.99 3.19 3i1t41 LYS 2 HE3 -0.00 -0.07 0.04 -0.04 2.99 2.91 3i1t41 VAL 3 H -0.00 0.04 0.10 -0.55 8.24 7.82 3i1t41 VAL 3 HA 0.00 0.34 0.83 -0.75 4.13 4.55 3i1t41 VAL 3 HB -0.00 -0.19 0.21 -0.04 2.12 2.09 3i1t41 VAL 3 HG13 0.00 -0.00 -0.11 -0.04 0.97 0.82 3i1t41 VAL 3 HG23 -0.00 0.00 0.04 -0.04 0.95 0.95 3i1t41 ARG 4 H -0.00 -0.02 0.10 -0.55 8.46 7.99 3i1t41 ARG 4 HA -0.00 -0.08 0.33 -0.75 4.34 3.83 3i1t41 ARG 4 HB2 -0.01 0.45 0.40 -0.04 1.90 2.70 3i1t41 ARG 4 HB3 -0.00 -0.26 0.20 -0.04 1.80 1.69 3i1t41 ARG 4 HG2 -0.00 -0.12 -0.08 -0.04 1.67 1.43 3i1t41 ARG 4 HG3 -0.00 -0.01 -0.61 -0.04 1.67 1.01 3i1t41 ARG 4 HD2 -0.01 -0.11 0.03 -0.04 3.22 3.09 3i1t41 ARG 4 HD3 -0.01 -0.06 -0.02 -0.04 3.22 3.09 3i1t41 ALA 5 H -0.00 0.03 0.12 -0.55 8.40 8.00 3i1t41 ALA 5 HA -0.00 0.09 0.59 -0.75 4.34 4.27 3i1t41 ALA 5 HB3 -0.00 -0.02 0.07 -0.04 1.41 1.41 3i1t41 SER 6 H -0.00 -0.02 0.08 -0.55 8.46 7.97 3i1t41 SER 6 HA -0.00 -0.00 0.57 -0.75 4.49 4.30 3i1t41 SER 6 HB2 -0.01 -0.03 0.07 -0.04 3.95 3.94 3i1t41 SER 6 HB3 -0.01 -0.05 0.14 -0.04 3.93 3.97 3i1t41 VAL 7 H -0.00 -0.00 0.12 -0.55 8.24 7.81 3i1t41 VAL 7 HA -0.00 0.26 0.77 -0.75 4.13 4.40 3i1t41 VAL 7 HB -0.00 0.21 -0.04 -0.04 2.12 2.24 3i1t41 VAL 7 HG13 0.00 -0.05 0.08 -0.04 0.97 0.96 3i1t41 VAL 7 HG23 0.00 0.05 -0.16 -0.04 0.95 0.80 3i1t41 LYS 8 H 0.00 0.01 0.07 -0.55 8.42 7.95 3i1t41 LYS 8 HA 0.00 -0.03 0.30 -0.75 4.32 3.83 3i1t41 LYS 8 HB2 -0.00 -0.07 0.11 -0.04 1.87 1.87 3i1t41 LYS 8 HB3 -0.00 -0.08 -0.03 -0.04 1.79 1.64 3i1t41 LYS 8 HG2 -0.01 0.09 -0.76 -0.04 1.46 0.74 3i1t41 LYS 8 HG3 -0.01 0.18 -0.25 -0.04 1.46 1.34 3i1t41 LYS 8 HD2 -0.01 -0.02 -0.07 -0.04 1.69 1.55 3i1t41 LYS 8 HD3 -0.01 -0.09 -0.14 -0.04 1.68 1.40 3i1t41 LYS 8 HE2 -0.02 0.03 -0.16 -0.04 2.99 2.80 3i1t41 LYS 8 HE3 -0.02 0.06 -0.10 -0.04 2.99 2.89 3i1t41 LYS 9 H 0.01 0.06 0.10 -0.55 8.42 8.03 3i1t41 LYS 9 HA 0.03 0.16 0.74 -0.75 4.32 4.50 3i1t41 LYS 9 HB2 0.04 -0.02 0.04 -0.04 1.87 1.89 3i1t41 LYS 9 HB3 0.02 0.03 -0.06 -0.04 1.79 1.74 3i1t41 LYS 9 HG2 0.02 0.06 -0.07 -0.04 1.46 1.43 3i1t41 LYS 9 HG3 0.01 -0.07 0.06 -0.04 1.46 1.42 3i1t41 LYS 9 HD2 0.01 -0.00 -0.11 -0.04 1.69 1.55 3i1t41 LYS 9 HD3 0.01 0.03 -0.38 -0.04 1.68 1.31 3i1t41 LYS 9 HE2 0.03 0.04 -0.40 -0.04 2.99 2.62 3i1t41 LYS 9 HE3 0.02 0.03 -0.23 -0.04 2.99 2.77 3i1t41 LEU 10 H 0.08 0.03 0.17 -0.55 8.37 8.10 3i1t41 LEU 10 HA -0.04 0.27 0.94 -0.75 4.35 4.77 3i1t41 LEU 10 HB2 -0.50 -0.09 0.01 -0.04 1.64 1.02 3i1t41 LEU 10 HB3 -0.30 -0.02 0.08 -0.04 1.64 1.36 3i1t41 LEU 10 HG -0.10 0.07 -0.13 -0.04 1.64 1.44 3i1t41 LEU 10 HD13 -0.30 -0.01 -0.07 -0.04 0.93 0.51 3i1t41 LEU 10 HD23 -0.07 0.07 -0.26 -0.04 0.89 0.59 3i1t41 CYS 11 H 0.13 0.13 0.16 -0.55 8.50 8.37 3i1t41 CYS 11 HA 0.07 0.22 0.55 -0.75 4.58 4.66 3i1t41 CYS 11 HB2 0.09 0.02 0.15 -0.04 2.97 3.18 3i1t41 CYS 11 HB3 0.35 0.13 -0.22 -0.04 2.97 3.19 3i1t41 ARG 12 H 0.03 0.20 0.14 -0.55 8.46 8.28 3i1t41 ARG 12 HA 0.02 0.13 0.32 -0.75 4.34 4.06 3i1t41 ARG 12 HB2 0.01 0.06 0.15 -0.04 1.90 2.08 3i1t41 ARG 12 HB3 0.01 0.02 0.12 -0.04 1.80 1.91 3i1t41 ARG 12 HG2 0.01 -0.05 0.10 -0.04 1.67 1.69 3i1t41 ARG 12 HG3 0.00 0.02 -0.10 -0.04 1.67 1.56 3i1t41 ARG 12 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 3i1t41 ARG 12 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 3i1t41 ASN 13 H 0.01 -0.06 -0.59 -0.55 8.53 7.35 3i1t41 ASN 13 HA -0.01 0.32 0.81 -0.75 4.76 5.13 3i1t41 ASN 13 HB2 -0.03 0.01 0.01 -0.04 2.88 2.83 3i1t41 ASN 13 HB3 -0.07 -0.11 0.10 -0.04 2.79 2.67 3i1t41 ASN 13 HD21 -0.02 0.02 0.02 -0.04 7.03 7.02 3i1t41 ASN 13 HD22 -0.01 0.18 0.10 -0.04 7.74 7.97 3i1t41 CYS 14 H 0.03 0.30 -0.23 -0.55 8.50 8.06 3i1t41 CYS 14 HA 0.02 0.20 0.97 -0.75 4.58 5.02 3i1t41 CYS 14 HB2 0.05 0.06 0.00 -0.04 2.97 3.04 3i1t41 CYS 14 HB3 0.05 -0.03 0.03 -0.04 2.97 2.98 3i1t41 LYS 15 H 0.02 0.02 0.17 -0.55 8.42 8.07 3i1t41 LYS 15 HA 0.01 0.26 1.07 -0.75 4.32 4.91 3i1t41 LYS 15 HB2 0.00 0.03 -0.09 -0.04 1.87 1.77 3i1t41 LYS 15 HB3 0.01 -0.14 0.19 -0.04 1.79 1.80 3i1t41 LYS 15 HG2 0.00 -0.07 -0.16 -0.04 1.46 1.20 3i1t41 LYS 15 HG3 0.01 0.18 -0.67 -0.04 1.46 0.93 3i1t41 LYS 15 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.60 3i1t41 LYS 15 HD3 0.00 -0.05 -0.08 -0.04 1.68 1.51 3i1t41 LYS 15 HE2 0.00 0.25 -0.05 -0.04 2.99 3.16 3i1t41 LYS 15 HE3 0.01 0.01 0.12 -0.04 2.99 3.08 3i1t41 ILE 16 H 0.01 -0.20 0.25 -0.55 8.25 7.76 3i1t41 ILE 16 HA 0.01 0.30 0.54 -0.75 4.18 4.27 3i1t41 ILE 16 HB 0.01 0.30 0.22 -0.04 1.89 2.38 3i1t41 ILE 16 HG12 0.01 0.10 -0.17 -0.04 1.49 1.39 3i1t41 ILE 16 HG13 0.01 -0.08 -0.34 -0.04 1.21 0.76 3i1t41 ILE 16 HG23 0.01 -0.03 -0.19 -0.04 0.93 0.68 3i1t41 ILE 16 HD13 0.01 -0.03 -0.12 -0.04 0.88 0.70 3i1t41 VAL 17 H 0.01 0.63 0.18 -0.55 8.24 8.51 3i1t41 VAL 17 HA 0.00 0.07 0.48 -0.75 4.13 3.93 3i1t41 VAL 17 HB 0.00 0.04 -0.18 -0.04 2.12 1.95 3i1t41 VAL 17 HG13 0.00 0.09 -0.03 -0.04 0.97 0.99 3i1t41 VAL 17 HG23 0.00 -0.05 -0.23 -0.04 0.95 0.63 3i1t41 LYS 18 H 0.00 0.17 0.05 -0.55 8.42 8.08 3i1t41 LYS 18 HA 0.00 -0.02 0.23 -0.75 4.32 3.77 3i1t41 LYS 18 HB2 0.00 0.02 0.08 -0.04 1.87 1.94 3i1t41 LYS 18 HB3 0.00 0.02 0.07 -0.04 1.79 1.85 3i1t41 LYS 18 HG2 0.00 -0.02 -0.39 -0.04 1.46 1.01 3i1t41 LYS 18 HG3 0.00 -0.01 -0.28 -0.04 1.46 1.13 3i1t41 LYS 18 HD2 0.00 0.03 -0.06 -0.04 1.69 1.63 3i1t41 LYS 18 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.60 3i1t41 LYS 18 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.91 3i1t41 LYS 18 HE3 0.00 0.09 -0.04 -0.04 2.99 3.01 3i1t41 ARG 19 H 0.00 0.32 0.15 -0.55 8.46 8.38 3i1t41 ARG 19 HA 0.00 0.20 0.87 -0.75 4.34 4.65 3i1t41 ARG 19 HB2 0.00 0.10 0.15 -0.04 1.90 2.11 3i1t41 ARG 19 HB3 0.00 -0.04 0.31 -0.04 1.80 2.04 3i1t41 ARG 19 HG2 0.00 -0.02 0.05 -0.04 1.67 1.66 3i1t41 ARG 19 HG3 0.00 0.03 -0.00 -0.04 1.67 1.66 3i1t41 ARG 19 HD2 0.00 -0.00 0.03 -0.04 3.22 3.22 3i1t41 ARG 19 HD3 0.00 -0.02 0.04 -0.04 3.22 3.21 3i1t41 ASP 20 H 0.00 0.29 -0.40 -0.55 8.40 7.75 3i1t41 ASP 20 HA 0.00 0.07 0.31 -0.75 4.63 4.26 3i1t41 ASP 20 HB2 0.00 0.38 0.70 -0.04 2.71 3.75 3i1t41 ASP 20 HB3 0.00 -0.09 0.20 -0.04 2.70 2.77 3i1t41 GLY 21 H 0.00 -0.13 0.11 -0.55 8.43 7.87 3i1t41 GLY 21 HA2 0.00 0.20 0.59 -0.51 4.01 4.28 3i1t41 GLY 21 HA3 0.00 0.05 0.32 -0.51 4.01 3.87 3i1t41 VAL 22 H 0.00 -0.11 0.05 -0.55 8.24 7.63 3i1t41 VAL 22 HA 0.00 0.10 0.58 -0.75 4.13 4.06 3i1t41 VAL 22 HB 0.00 -0.02 -0.00 -0.04 2.12 2.06 3i1t41 VAL 22 HG13 0.00 0.01 0.01 -0.04 0.97 0.95 3i1t41 VAL 22 HG23 0.00 -0.01 0.14 -0.04 0.95 1.04 3i1t41 ILE 23 H 0.00 0.14 0.09 -0.55 8.25 7.93 3i1t41 ILE 23 HA 0.00 -0.02 0.27 -0.75 4.18 3.67 3i1t41 ILE 23 HB 0.00 0.02 0.07 -0.04 1.89 1.94 3i1t41 ILE 23 HG12 0.00 -0.02 -0.07 -0.04 1.49 1.36 3i1t41 ILE 23 HG13 0.00 -0.02 0.11 -0.04 1.21 1.26 3i1t41 ILE 23 HG23 0.00 0.01 -0.16 -0.04 0.93 0.74 3i1t41 ILE 23 HD13 0.00 0.05 0.02 -0.04 0.88 0.92 3i1t41 ARG 24 H 0.00 0.24 0.31 -0.55 8.46 8.45 3i1t41 ARG 24 HA 0.01 0.27 0.78 -0.75 4.34 4.63 3i1t41 ARG 24 HB2 0.01 -0.01 0.11 -0.04 1.90 1.97 3i1t41 ARG 24 HB3 0.01 0.08 0.12 -0.04 1.80 1.96 3i1t41 ARG 24 HG2 0.00 -0.07 0.02 -0.04 1.67 1.58 3i1t41 ARG 24 HG3 0.00 0.17 0.04 -0.04 1.67 1.84 3i1t41 ARG 24 HD2 0.00 -0.01 0.10 -0.04 3.22 3.28 3i1t41 ARG 24 HD3 0.00 0.02 0.03 -0.04 3.22 3.24 3i1t41 VAL 25 H 0.01 0.85 0.41 -0.55 8.24 8.97 3i1t41 VAL 25 HA 0.01 -0.10 1.14 -0.75 4.13 4.43 3i1t41 VAL 25 HB 0.02 0.08 0.25 -0.04 2.12 2.43 3i1t41 VAL 25 HG13 0.04 -0.05 -0.23 -0.04 0.97 0.68 3i1t41 VAL 25 HG23 0.01 0.08 -0.22 -0.04 0.95 0.78 3i1t41 ILE 26 H 0.01 -0.01 0.20 -0.55 8.25 7.91 3i1t41 ILE 26 HA 0.02 0.25 1.04 -0.75 4.18 4.73 3i1t41 ILE 26 HB 0.01 -0.03 0.03 -0.04 1.89 1.86 3i1t41 ILE 26 HG12 0.01 -0.13 -0.18 -0.04 1.49 1.16 3i1t41 ILE 26 HG13 0.00 0.04 -0.07 -0.04 1.21 1.15 3i1t41 ILE 26 HG23 0.00 0.03 -0.11 -0.04 0.93 0.81 3i1t41 ILE 26 HD13 0.01 0.04 -0.09 -0.04 0.88 0.80 3i1t41 CYS 27 H 0.01 0.30 0.16 -0.55 8.50 8.43 3i1t41 CYS 27 HA -0.01 0.28 1.08 -0.75 4.58 5.17 3i1t41 CYS 27 HB2 0.07 -0.01 -0.18 -0.04 2.97 2.81 3i1t41 CYS 27 HB3 -0.02 0.31 0.08 -0.04 2.97 3.29 3i1t41 SER 28 H -0.04 0.39 0.23 -0.55 8.46 8.49 3i1t41 SER 28 HA -0.03 0.21 0.76 -0.75 4.49 4.68 3i1t41 SER 28 HB2 -0.02 0.01 0.07 -0.04 3.95 3.96 3i1t41 SER 28 HB3 -0.02 0.01 -0.02 -0.04 3.93 3.86 3i1t41 ALA 29 H -0.10 -0.00 0.01 -0.55 8.40 7.76 3i1t41 ALA 29 HA -0.06 0.17 0.65 -0.75 4.34 4.35 3i1t41 ALA 29 HB3 -0.14 -0.03 0.08 -0.04 1.41 1.29 3i1t41 GLU 30 H -0.29 0.03 0.03 -0.55 8.60 7.83 3i1t41 GLU 30 HA -0.06 0.31 0.88 -0.75 4.29 4.67 3i1t41 GLU 30 HB2 -0.43 -0.06 0.07 -0.04 2.09 1.62 3i1t41 GLU 30 HB3 0.03 -0.11 0.01 -0.04 1.99 1.88 3i1t41 GLU 30 HG2 -0.07 0.03 -0.21 -0.04 2.34 2.05 3i1t41 GLU 30 HG3 0.00 0.01 -0.03 -0.04 2.34 2.28 3i1t41 PRO 31 HA 0.01 0.16 0.54 -0.51 4.44 4.63 3i1t41 PRO 31 HB2 0.02 0.05 -0.02 -0.04 2.28 2.28 3i1t41 PRO 31 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 3i1t41 PRO 31 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 3i1t41 PRO 31 HG3 -0.00 0.09 0.02 -0.04 2.03 2.10 3i1t41 PRO 31 HD2 0.01 0.04 0.22 -0.04 3.68 3.91 3i1t41 PRO 31 HD3 -0.02 0.25 0.21 -0.04 3.65 4.05 3i1t41 LYS 32 H 0.07 0.07 -0.09 -0.55 8.42 7.91 3i1t41 LYS 32 HA 0.05 0.14 0.38 -0.75 4.32 4.14 3i1t41 LYS 32 HB2 0.19 -0.12 0.05 -0.04 1.87 1.94 3i1t41 LYS 32 HB3 0.06 0.08 -0.07 -0.04 1.79 1.82 3i1t41 LYS 32 HG2 0.03 0.07 0.03 -0.04 1.46 1.55 3i1t41 LYS 32 HG3 0.05 -0.05 0.06 -0.04 1.46 1.48 3i1t41 LYS 32 HD2 0.06 -0.03 -0.00 -0.04 1.69 1.67 3i1t41 LYS 32 HD3 0.02 0.04 -0.02 -0.04 1.68 1.69 3i1t41 LYS 32 HE2 0.02 0.02 0.00 -0.04 2.99 3.00 3i1t41 LYS 32 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 3i1t41 HIS 33 H 0.33 -0.01 -0.36 -0.55 8.41 7.82 3i1t41 HIS 33 HA 0.00 0.05 0.13 -0.75 4.63 4.06 3i1t41 HIS 33 HB2 0.00 0.07 -0.02 -0.04 3.26 3.27 3i1t41 HIS 33 HB3 0.00 -0.05 -0.02 -0.04 3.20 3.09 3i1t41 HIS 33 HD2 0.00 -0.09 -0.04 -0.04 6.97 6.80 3i1t41 HIS 33 HE1 0.00 0.01 -0.21 -0.04 7.75 7.51 3i1t41 LYS 34 H 0.08 0.25 -0.72 -0.55 8.42 7.48 3i1t41 LYS 34 HA 0.04 0.09 0.45 -0.75 4.32 4.14 3i1t41 LYS 34 HB2 0.03 -0.12 0.21 -0.04 1.87 1.95 3i1t41 LYS 34 HB3 0.03 0.15 0.20 -0.04 1.79 2.13 3i1t41 LYS 34 HG2 0.02 -0.02 -0.10 -0.04 1.46 1.31 3i1t41 LYS 34 HG3 0.02 0.09 0.19 -0.04 1.46 1.71 3i1t41 LYS 34 HD2 0.01 -0.06 0.02 -0.04 1.69 1.62 3i1t41 LYS 34 HD3 0.01 -0.07 0.08 -0.04 1.68 1.66 3i1t41 LYS 34 HE2 0.01 0.06 0.09 -0.04 2.99 3.12 3i1t41 LYS 34 HE3 0.01 0.09 0.03 -0.04 2.99 3.09 3i1t41 GLN 35 H 0.02 0.28 0.49 -0.55 8.47 8.72 3i1t41 GLN 35 HA 0.01 -0.09 0.82 -0.75 4.36 4.35 3i1t41 GLN 35 HB2 0.00 0.16 0.11 -0.04 2.15 2.38 3i1t41 GLN 35 HB3 0.00 0.04 0.11 -0.04 2.02 2.12 3i1t41 GLN 35 HG2 0.02 0.08 0.07 -0.04 2.40 2.53 3i1t41 GLN 35 HG3 0.01 -0.15 0.01 -0.04 2.39 2.21 3i1t41 GLN 35 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.83 3i1t41 GLN 35 HE22 0.01 -0.21 0.03 -0.04 7.69 7.48 3i1t41 ARG 36 H 0.00 0.89 0.46 -0.55 8.46 9.26 3i1t41 ARG 36 HA 0.01 0.06 0.95 -0.75 4.34 4.59 3i1t41 ARG 36 HB2 0.01 -0.00 -0.10 -0.04 1.90 1.76 3i1t41 ARG 36 HB3 0.00 0.03 -0.01 -0.04 1.80 1.78 3i1t41 ARG 36 HG2 0.00 -0.27 0.09 -0.04 1.67 1.45 3i1t41 ARG 36 HG3 0.00 0.01 0.04 -0.04 1.67 1.68 3i1t41 ARG 36 HD2 0.00 -0.03 -0.00 -0.04 3.22 3.15 3i1t41 ARG 36 HD3 0.00 0.05 -0.04 -0.04 3.22 3.20 3i1t41 GLN 37 H 0.00 -0.04 -0.05 -0.55 8.47 7.84 3i1t41 GLN 37 HA 0.00 -0.18 0.34 -0.75 4.36 3.77 3i1t41 GLN 37 HB2 0.00 -0.10 -0.08 -0.04 2.15 1.94 3i1t41 GLN 37 HB3 0.00 0.32 0.04 -0.04 2.02 2.33 3i1t41 GLN 37 HG2 0.00 0.06 -0.01 -0.04 2.40 2.41 3i1t41 GLN 37 HG3 0.00 -0.10 0.05 -0.04 2.39 2.30 3i1t41 GLN 37 HE21 -0.00 -0.14 -0.18 -0.04 6.97 6.61 3i1t41 GLN 37 HE22 -0.00 0.03 -0.30 -0.04 7.69 7.38 3i1t41 GLY 38 H 0.00 -0.02 0.08 -0.55 8.43 7.94 3i1t41 GLY 38 HA2 -0.00 0.01 0.25 -0.51 4.01 3.76 3i1t41 GLY 38 HA3 0.00 0.43 0.76 -0.51 4.01 4.69