============================================================================= 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 -118.393 -58.531 -46.949 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1r41 MET 1 HA 0.01 -0.00 0.21 -0.75 4.52 3.98 3i1r41 MET 1 HB2 0.01 0.12 -0.21 -0.04 2.15 2.03 3i1r41 MET 1 HB3 0.01 -0.08 -0.12 -0.04 2.03 1.80 3i1r41 MET 1 HG2 0.01 -0.06 -0.06 -0.04 2.63 2.48 3i1r41 MET 1 HG3 0.01 -0.05 -0.06 -0.04 2.56 2.42 3i1r41 MET 1 HE3 0.01 -0.00 -0.26 -0.04 2.10 1.81 3i1r41 LYS 2 H 0.02 0.35 0.18 -0.55 8.42 8.41 3i1r41 LYS 2 HA 0.01 0.02 0.68 -0.75 4.32 4.27 3i1r41 LYS 2 HB2 0.02 0.06 -0.02 -0.04 1.87 1.89 3i1r41 LYS 2 HB3 0.01 -0.11 0.10 -0.04 1.79 1.75 3i1r41 LYS 2 HG2 0.02 -0.05 0.03 -0.04 1.46 1.42 3i1r41 LYS 2 HG3 0.03 0.16 0.09 -0.04 1.46 1.70 3i1r41 LYS 2 HD2 0.02 0.00 -0.01 -0.04 1.69 1.67 3i1r41 LYS 2 HD3 0.02 -0.08 0.02 -0.04 1.68 1.60 3i1r41 LYS 2 HE2 0.07 0.11 0.03 -0.04 2.99 3.16 3i1r41 LYS 2 HE3 0.06 -0.06 -0.01 -0.04 2.99 2.93 3i1r41 VAL 3 H 0.01 -0.01 0.18 -0.55 8.24 7.87 3i1r41 VAL 3 HA 0.01 0.05 0.75 -0.75 4.13 4.18 3i1r41 VAL 3 HB 0.00 0.04 -0.06 -0.04 2.12 2.06 3i1r41 VAL 3 HG13 0.00 0.02 -0.09 -0.04 0.97 0.85 3i1r41 VAL 3 HG23 0.00 -0.05 0.13 -0.04 0.95 0.99 3i1r41 ARG 4 H 0.01 -0.11 0.11 -0.55 8.46 7.91 3i1r41 ARG 4 HA 0.00 -0.08 0.36 -0.75 4.34 3.86 3i1r41 ARG 4 HB2 0.00 -0.17 0.17 -0.04 1.90 1.86 3i1r41 ARG 4 HB3 0.01 -0.08 0.11 -0.04 1.80 1.80 3i1r41 ARG 4 HG2 0.01 -0.04 -0.80 -0.04 1.67 0.80 3i1r41 ARG 4 HG3 0.01 0.55 -0.14 -0.04 1.67 2.05 3i1r41 ARG 4 HD2 0.01 -0.13 -0.03 -0.04 3.22 3.03 3i1r41 ARG 4 HD3 0.01 -0.01 -0.13 -0.04 3.22 3.05 3i1r41 ALA 5 H 0.00 -0.06 0.20 -0.55 8.40 7.99 3i1r41 ALA 5 HA 0.00 0.39 0.90 -0.75 4.34 4.88 3i1r41 ALA 5 HB3 0.00 -0.04 0.10 -0.04 1.41 1.43 3i1r41 SER 6 H 0.00 -0.06 0.12 -0.55 8.46 7.97 3i1r41 SER 6 HA -0.00 0.16 0.91 -0.75 4.49 4.80 3i1r41 SER 6 HB2 -0.00 -0.02 0.02 -0.04 3.95 3.91 3i1r41 SER 6 HB3 -0.00 -0.04 0.06 -0.04 3.93 3.90 3i1r41 VAL 7 H -0.00 0.00 0.05 -0.55 8.24 7.74 3i1r41 VAL 7 HA 0.00 0.32 0.93 -0.75 4.13 4.63 3i1r41 VAL 7 HB -0.00 0.01 -0.20 -0.04 2.12 1.89 3i1r41 VAL 7 HG13 0.00 0.05 -0.40 -0.04 0.97 0.57 3i1r41 VAL 7 HG23 -0.00 -0.11 -0.00 -0.04 0.95 0.80 3i1r41 LYS 8 H -0.01 -0.02 0.05 -0.55 8.42 7.88 3i1r41 LYS 8 HA -0.02 -0.07 0.36 -0.75 4.32 3.84 3i1r41 LYS 8 HB2 -0.02 0.24 -0.05 -0.04 1.87 2.00 3i1r41 LYS 8 HB3 -0.02 0.06 0.07 -0.04 1.79 1.85 3i1r41 LYS 8 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.35 3i1r41 LYS 8 HG3 -0.01 -0.18 -0.30 -0.04 1.46 0.92 3i1r41 LYS 8 HD2 -0.01 -0.06 -0.19 -0.04 1.69 1.40 3i1r41 LYS 8 HD3 -0.01 0.12 -0.23 -0.04 1.68 1.52 3i1r41 LYS 8 HE2 -0.01 0.05 -0.05 -0.04 2.99 2.94 3i1r41 LYS 8 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 3i1r41 LYS 9 H -0.03 0.07 0.11 -0.55 8.42 8.02 3i1r41 LYS 9 HA -0.06 0.05 0.61 -0.75 4.32 4.17 3i1r41 LYS 9 HB2 -0.05 0.07 -0.10 -0.04 1.87 1.75 3i1r41 LYS 9 HB3 -0.04 -0.05 -0.01 -0.04 1.79 1.64 3i1r41 LYS 9 HG2 -0.02 0.11 -0.10 -0.04 1.46 1.41 3i1r41 LYS 9 HG3 -0.02 -0.03 -0.14 -0.04 1.46 1.23 3i1r41 LYS 9 HD2 -0.02 0.06 -0.01 -0.04 1.69 1.68 3i1r41 LYS 9 HD3 -0.02 -0.20 0.11 -0.04 1.68 1.52 3i1r41 LYS 9 HE2 -0.04 0.04 0.06 -0.04 2.99 3.01 3i1r41 LYS 9 HE3 -0.02 0.05 -0.03 -0.04 2.99 2.95 3i1r41 LEU 10 H -0.21 -0.11 0.19 -0.55 8.37 7.70 3i1r41 LEU 10 HA -0.14 0.29 1.03 -0.75 4.35 4.78 3i1r41 LEU 10 HB2 -0.90 -0.09 -0.06 -0.04 1.64 0.55 3i1r41 LEU 10 HB3 -0.19 0.02 0.05 -0.04 1.64 1.48 3i1r41 LEU 10 HG -0.23 -0.02 -0.12 -0.04 1.64 1.23 3i1r41 LEU 10 HD13 0.10 -0.00 -0.07 -0.04 0.93 0.92 3i1r41 LEU 10 HD23 -0.06 0.06 -0.53 -0.04 0.89 0.31 3i1r41 CYS 11 H -0.29 -0.08 0.22 -0.55 8.50 7.81 3i1r41 CYS 11 HA -0.05 0.35 0.95 -0.75 4.58 5.07 3i1r41 CYS 11 HB2 0.05 0.02 0.20 -0.04 2.97 3.20 3i1r41 CYS 11 HB3 0.13 0.12 0.06 -0.04 2.97 3.24 3i1r41 ARG 12 H -0.00 0.19 0.13 -0.55 8.46 8.23 3i1r41 ARG 12 HA -0.02 0.19 0.48 -0.75 4.34 4.23 3i1r41 ARG 12 HB2 -0.00 0.07 0.15 -0.04 1.90 2.07 3i1r41 ARG 12 HB3 -0.00 0.02 0.11 -0.04 1.80 1.88 3i1r41 ARG 12 HG2 0.01 -0.01 0.05 -0.04 1.67 1.67 3i1r41 ARG 12 HG3 0.01 -0.03 -0.15 -0.04 1.67 1.46 3i1r41 ARG 12 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 3i1r41 ARG 12 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.16 3i1r41 ASN 13 H 0.01 -0.15 -0.44 -0.55 8.53 7.40 3i1r41 ASN 13 HA 0.01 0.33 0.87 -0.75 4.76 5.21 3i1r41 ASN 13 HB2 0.04 -0.21 0.02 -0.04 2.88 2.69 3i1r41 ASN 13 HB3 0.02 0.05 0.10 -0.04 2.79 2.92 3i1r41 ASN 13 HD21 0.01 0.04 -0.07 -0.04 7.03 6.97 3i1r41 ASN 13 HD22 0.01 0.06 -0.05 -0.04 7.74 7.73 3i1r41 CYS 14 H -0.01 -0.02 -0.09 -0.55 8.50 7.83 3i1r41 CYS 14 HA 0.01 0.22 0.52 -0.75 4.58 4.58 3i1r41 CYS 14 HB2 -0.05 0.23 0.16 -0.04 2.97 3.27 3i1r41 CYS 14 HB3 -0.04 0.04 0.06 -0.04 2.97 2.99 3i1r41 LYS 15 H 0.00 -0.08 0.31 -0.55 8.42 8.09 3i1r41 LYS 15 HA -0.00 0.28 1.11 -0.75 4.32 4.95 3i1r41 LYS 15 HB2 0.01 0.01 0.06 -0.04 1.87 1.90 3i1r41 LYS 15 HB3 0.00 0.00 -0.03 -0.04 1.79 1.72 3i1r41 LYS 15 HG2 0.00 0.03 0.03 -0.04 1.46 1.48 3i1r41 LYS 15 HG3 0.00 0.17 -0.16 -0.04 1.46 1.44 3i1r41 LYS 15 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 3i1r41 LYS 15 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.56 3i1r41 LYS 15 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 3i1r41 LYS 15 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 3i1r41 ILE 16 H -0.00 -0.18 0.21 -0.55 8.25 7.73 3i1r41 ILE 16 HA -0.00 0.28 0.59 -0.75 4.18 4.29 3i1r41 ILE 16 HB -0.00 0.18 -0.15 -0.04 1.89 1.88 3i1r41 ILE 16 HG12 -0.01 -0.14 -0.16 -0.04 1.49 1.14 3i1r41 ILE 16 HG13 -0.01 0.03 -0.17 -0.04 1.21 1.01 3i1r41 ILE 16 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.75 3i1r41 ILE 16 HD13 -0.01 -0.00 -0.14 -0.04 0.88 0.69 3i1r41 VAL 17 H 0.00 0.43 0.27 -0.55 8.24 8.39 3i1r41 VAL 17 HA 0.00 0.22 0.97 -0.75 4.13 4.57 3i1r41 VAL 17 HB 0.00 -0.07 -0.07 -0.04 2.12 1.94 3i1r41 VAL 17 HG13 0.00 0.00 -0.30 -0.04 0.97 0.63 3i1r41 VAL 17 HG23 0.00 -0.01 -0.42 -0.04 0.95 0.47 3i1r41 LYS 18 H 0.00 0.22 0.10 -0.55 8.42 8.18 3i1r41 LYS 18 HA 0.00 0.22 0.68 -0.75 4.32 4.47 3i1r41 LYS 18 HB2 0.00 -0.04 -0.04 -0.04 1.87 1.75 3i1r41 LYS 18 HB3 0.00 0.01 0.10 -0.04 1.79 1.86 3i1r41 LYS 18 HG2 0.00 0.12 -0.42 -0.04 1.46 1.12 3i1r41 LYS 18 HG3 0.00 -0.09 -0.35 -0.04 1.46 0.98 3i1r41 LYS 18 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.58 3i1r41 LYS 18 HD3 0.00 0.05 -0.10 -0.04 1.68 1.59 3i1r41 LYS 18 HE2 0.00 -0.01 -0.12 -0.04 2.99 2.81 3i1r41 LYS 18 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.87 3i1r41 ARG 19 H 0.00 0.50 0.14 -0.55 8.46 8.55 3i1r41 ARG 19 HA 0.00 0.14 0.76 -0.75 4.34 4.49 3i1r41 ARG 19 HB2 0.00 0.05 0.06 -0.04 1.90 1.98 3i1r41 ARG 19 HB3 0.00 -0.03 -0.03 -0.04 1.80 1.71 3i1r41 ARG 19 HG2 0.00 0.02 -0.06 -0.04 1.67 1.59 3i1r41 ARG 19 HG3 0.00 -0.03 -0.33 -0.04 1.67 1.26 3i1r41 ARG 19 HD2 0.00 0.02 -0.08 -0.04 3.22 3.12 3i1r41 ARG 19 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.12 3i1r41 ASP 20 H 0.00 0.13 0.10 -0.55 8.40 8.08 3i1r41 ASP 20 HA 0.00 0.05 0.33 -0.75 4.63 4.25 3i1r41 ASP 20 HB2 0.00 0.19 0.32 -0.04 2.71 3.18 3i1r41 ASP 20 HB3 0.00 -0.03 0.25 -0.04 2.70 2.88 3i1r41 GLY 21 H 0.00 0.11 0.16 -0.55 8.43 8.16 3i1r41 GLY 21 HA2 0.00 0.22 0.82 -0.51 4.01 4.54 3i1r41 GLY 21 HA3 0.00 -0.01 0.35 -0.51 4.01 3.84 3i1r41 VAL 22 H 0.00 0.62 -0.13 -0.55 8.24 8.18 3i1r41 VAL 22 HA 0.00 0.18 1.14 -0.75 4.13 4.70 3i1r41 VAL 22 HB 0.00 0.06 0.14 -0.04 2.12 2.28 3i1r41 VAL 22 HG13 0.00 0.02 -0.14 -0.04 0.97 0.82 3i1r41 VAL 22 HG23 0.00 -0.03 -0.13 -0.04 0.95 0.75 3i1r41 ILE 23 H 0.00 0.10 0.17 -0.55 8.25 7.97 3i1r41 ILE 23 HA 0.00 0.12 0.46 -0.75 4.18 4.00 3i1r41 ILE 23 HB 0.00 -0.17 0.16 -0.04 1.89 1.83 3i1r41 ILE 23 HG12 -0.00 0.03 -0.07 -0.04 1.49 1.41 3i1r41 ILE 23 HG13 0.00 -0.03 -0.01 -0.04 1.21 1.14 3i1r41 ILE 23 HG23 -0.00 0.02 -0.23 -0.04 0.93 0.67 3i1r41 ILE 23 HD13 -0.00 0.01 0.00 -0.04 0.88 0.85 3i1r41 ARG 24 H 0.00 0.28 0.36 -0.55 8.46 8.55 3i1r41 ARG 24 HA 0.01 0.34 0.95 -0.75 4.34 4.88 3i1r41 ARG 24 HB2 0.00 0.04 0.15 -0.04 1.90 2.06 3i1r41 ARG 24 HB3 0.01 -0.01 0.10 -0.04 1.80 1.86 3i1r41 ARG 24 HG2 0.00 0.01 -0.03 -0.04 1.67 1.62 3i1r41 ARG 24 HG3 0.00 0.16 -0.30 -0.04 1.67 1.49 3i1r41 ARG 24 HD2 0.00 -0.07 0.01 -0.04 3.22 3.13 3i1r41 ARG 24 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 3i1r41 VAL 25 H 0.01 0.71 0.39 -0.55 8.24 8.80 3i1r41 VAL 25 HA 0.01 -0.01 1.11 -0.75 4.13 4.48 3i1r41 VAL 25 HB 0.02 0.04 0.28 -0.04 2.12 2.41 3i1r41 VAL 25 HG13 0.01 -0.04 -0.12 -0.04 0.97 0.77 3i1r41 VAL 25 HG23 -0.00 0.08 -0.25 -0.04 0.95 0.73 3i1r41 ILE 26 H 0.01 -0.02 0.17 -0.55 8.25 7.86 3i1r41 ILE 26 HA 0.03 0.33 1.22 -0.75 4.18 5.00 3i1r41 ILE 26 HB 0.01 -0.00 -0.00 -0.04 1.89 1.86 3i1r41 ILE 26 HG12 0.01 -0.12 -0.19 -0.04 1.49 1.16 3i1r41 ILE 26 HG13 0.01 0.06 -0.12 -0.04 1.21 1.12 3i1r41 ILE 26 HG23 0.02 0.03 -0.16 -0.04 0.93 0.78 3i1r41 ILE 26 HD13 0.01 0.07 -0.28 -0.04 0.88 0.64 3i1r41 CYS 27 H 0.05 0.31 0.07 -0.55 8.50 8.38 3i1r41 CYS 27 HA 0.04 0.27 0.72 -0.75 4.58 4.86 3i1r41 CYS 27 HB2 0.16 0.07 -0.04 -0.04 2.97 3.11 3i1r41 CYS 27 HB3 0.14 0.10 0.04 -0.04 2.97 3.21 3i1r41 SER 28 H 0.03 0.27 -0.03 -0.55 8.46 8.19 3i1r41 SER 28 HA 0.02 0.18 0.57 -0.75 4.49 4.50 3i1r41 SER 28 HB2 0.01 0.03 0.09 -0.04 3.95 4.05 3i1r41 SER 28 HB3 0.01 0.05 0.04 -0.04 3.93 3.99 3i1r41 ALA 29 H 0.05 -0.19 -0.39 -0.55 8.40 7.33 3i1r41 ALA 29 HA 0.01 0.30 0.77 -0.75 4.34 4.66 3i1r41 ALA 29 HB3 0.04 -0.01 -0.04 -0.04 1.41 1.35 3i1r41 GLU 30 H 0.05 -0.09 -0.10 -0.55 8.60 7.92 3i1r41 GLU 30 HA -0.08 0.31 0.93 -0.75 4.29 4.70 3i1r41 GLU 30 HB2 -0.07 0.05 -0.15 -0.04 2.09 1.88 3i1r41 GLU 30 HB3 -0.35 -0.08 0.10 -0.04 1.99 1.62 3i1r41 GLU 30 HG2 -0.36 0.05 -0.04 -0.04 2.34 1.95 3i1r41 GLU 30 HG3 -0.61 -0.11 -0.15 -0.04 2.34 1.43 3i1r41 PRO 31 HA -0.02 0.11 0.41 -0.51 4.44 4.43 3i1r41 PRO 31 HB2 -0.04 0.02 0.08 -0.04 2.28 2.29 3i1r41 PRO 31 HB3 -0.02 0.09 0.08 -0.04 2.02 2.12 3i1r41 PRO 31 HG2 -0.03 0.07 0.06 -0.04 2.03 2.09 3i1r41 PRO 31 HG3 -0.02 0.08 0.00 -0.04 2.03 2.05 3i1r41 PRO 31 HD2 -0.07 0.11 0.20 -0.04 3.68 3.88 3i1r41 PRO 31 HD3 -0.04 0.30 -0.09 -0.04 3.65 3.77 3i1r41 LYS 32 H -0.13 0.11 -0.15 -0.55 8.42 7.69 3i1r41 LYS 32 HA -0.04 0.12 0.34 -0.75 4.32 3.99 3i1r41 LYS 32 HB2 -0.24 -0.03 -0.06 -0.04 1.87 1.50 3i1r41 LYS 32 HB3 -0.06 0.05 0.07 -0.04 1.79 1.81 3i1r41 LYS 32 HG2 -0.05 0.03 0.04 -0.04 1.46 1.43 3i1r41 LYS 32 HG3 -0.10 -0.04 0.04 -0.04 1.46 1.32 3i1r41 LYS 32 HD2 -0.06 0.00 -0.01 -0.04 1.69 1.59 3i1r41 LYS 32 HD3 -0.03 0.03 0.02 -0.04 1.68 1.66 3i1r41 LYS 32 HE2 -0.03 0.01 0.01 -0.04 2.99 2.93 3i1r41 LYS 32 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.89 3i1r41 HIS 33 H -0.08 0.31 -0.70 -0.55 8.41 7.39 3i1r41 HIS 33 HA 0.00 0.14 0.44 -0.75 4.63 4.45 3i1r41 HIS 33 HB2 0.00 0.18 0.10 -0.04 3.26 3.50 3i1r41 HIS 33 HB3 0.00 -0.11 0.00 -0.04 3.20 3.05 3i1r41 HIS 33 HD2 0.00 -0.17 0.06 -0.04 6.97 6.82 3i1r41 HIS 33 HE1 0.00 0.07 -0.11 -0.04 7.75 7.67 3i1r41 LYS 34 H 0.04 0.45 -0.00 -0.55 8.42 8.35 3i1r41 LYS 34 HA 0.04 0.25 0.61 -0.75 4.32 4.46 3i1r41 LYS 34 HB2 0.02 -0.10 0.26 -0.04 1.87 2.01 3i1r41 LYS 34 HB3 0.02 0.05 0.22 -0.04 1.79 2.03 3i1r41 LYS 34 HG2 0.01 0.01 -0.14 -0.04 1.46 1.31 3i1r41 LYS 34 HG3 0.02 0.07 0.14 -0.04 1.46 1.65 3i1r41 LYS 34 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 3i1r41 LYS 34 HD3 0.01 -0.07 0.07 -0.04 1.68 1.65 3i1r41 LYS 34 HE2 0.00 0.03 0.07 -0.04 2.99 3.05 3i1r41 LYS 34 HE3 0.01 0.09 0.00 -0.04 2.99 3.05 3i1r41 GLN 35 H 0.02 0.12 0.49 -0.55 8.47 8.56 3i1r41 GLN 35 HA 0.02 0.36 1.07 -0.75 4.36 5.05 3i1r41 GLN 35 HB2 0.01 -0.16 -0.02 -0.04 2.15 1.94 3i1r41 GLN 35 HB3 0.01 0.14 0.03 -0.04 2.02 2.16 3i1r41 GLN 35 HG2 0.03 -0.03 -0.30 -0.04 2.40 2.05 3i1r41 GLN 35 HG3 0.04 0.28 -0.19 -0.04 2.39 2.48 3i1r41 GLN 35 HE21 0.00 0.41 0.13 -0.04 6.97 7.47 3i1r41 GLN 35 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.59 3i1r41 ARG 36 H 0.01 0.57 0.31 -0.55 8.46 8.80 3i1r41 ARG 36 HA 0.01 0.14 0.95 -0.75 4.34 4.68 3i1r41 ARG 36 HB2 0.01 -0.00 -0.11 -0.04 1.90 1.75 3i1r41 ARG 36 HB3 0.00 0.04 0.05 -0.04 1.80 1.85 3i1r41 ARG 36 HG2 0.00 -0.72 0.23 -0.04 1.67 1.14 3i1r41 ARG 36 HG3 0.00 0.04 0.06 -0.04 1.67 1.74 3i1r41 ARG 36 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 3i1r41 ARG 36 HD3 0.00 0.03 -0.02 -0.04 3.22 3.20 3i1r41 GLN 37 H 0.00 -0.00 0.14 -0.55 8.47 8.06 3i1r41 GLN 37 HA 0.00 -0.15 0.39 -0.75 4.36 3.86 3i1r41 GLN 37 HB2 0.00 -0.15 0.05 -0.04 2.15 2.01 3i1r41 GLN 37 HB3 0.00 0.40 -0.10 -0.04 2.02 2.29 3i1r41 GLN 37 HG2 0.00 0.09 0.14 -0.04 2.40 2.60 3i1r41 GLN 37 HG3 0.00 -0.12 0.04 -0.04 2.39 2.27 3i1r41 GLN 37 HE21 0.00 -0.07 -0.08 -0.04 6.97 6.78 3i1r41 GLN 37 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.58 3i1r41 GLY 38 H 0.00 0.11 -0.08 -0.55 8.43 7.91 3i1r41 GLY 38 HA2 0.00 0.27 0.33 -0.51 4.01 4.10 3i1r41 GLY 38 HA3 0.00 -0.12 0.12 -0.51 4.01 3.50