============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 20 0.900 40.303 0.776 13.674 -99.200 -91.000 TYR 24 0.840 37.850 1.108 4.196 -99.200 -91.000 HIS 32 0.900 30.061 -1.935 -9.279 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dgzA13 MET 1 HA 0.00 -0.07 0.15 -0.75 4.52 3.85 1dgzA13 MET 1 HB2 0.00 -0.03 0.18 -0.04 2.15 2.26 1dgzA13 MET 1 HB3 0.00 -0.04 0.06 -0.04 2.03 2.01 1dgzA13 MET 1 HG2 -0.01 -0.06 -0.03 -0.04 2.63 2.49 1dgzA13 MET 1 HG3 -0.01 0.11 -0.17 -0.04 2.56 2.45 1dgzA13 MET 1 HE3 -0.02 0.00 0.06 -0.04 2.10 2.10 1dgzA13 LYS 2 H -0.00 0.10 0.06 -0.55 8.42 8.02 1dgzA13 LYS 2 HA -0.00 0.05 0.39 -0.75 4.32 4.00 1dgzA13 LYS 2 HB2 -0.01 0.08 0.17 -0.04 1.87 2.06 1dgzA13 LYS 2 HB3 -0.01 -0.11 0.21 -0.04 1.79 1.85 1dgzA13 LYS 2 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 1dgzA13 LYS 2 HG3 0.00 0.12 0.12 -0.04 1.46 1.66 1dgzA13 LYS 2 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 1dgzA13 LYS 2 HD3 -0.00 -0.03 0.06 -0.04 1.68 1.67 1dgzA13 LYS 2 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.98 1dgzA13 LYS 2 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1dgzA13 VAL 3 H -0.01 0.02 0.09 -0.55 8.24 7.79 1dgzA13 VAL 3 HA -0.01 -0.04 0.34 -0.75 4.13 3.66 1dgzA13 VAL 3 HB -0.02 -0.00 0.14 -0.04 2.12 2.19 1dgzA13 VAL 3 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.76 1dgzA13 VAL 3 HG23 -0.02 0.03 -0.07 -0.04 0.95 0.84 1dgzA13 ARG 4 H -0.01 0.02 0.13 -0.55 8.46 8.05 1dgzA13 ARG 4 HA -0.01 0.06 0.37 -0.75 4.34 4.01 1dgzA13 ARG 4 HB2 -0.01 -0.04 0.17 -0.04 1.90 1.98 1dgzA13 ARG 4 HB3 -0.01 -0.02 0.03 -0.04 1.80 1.76 1dgzA13 ARG 4 HG2 -0.01 0.01 0.05 -0.04 1.67 1.68 1dgzA13 ARG 4 HG3 -0.01 0.07 0.09 -0.04 1.67 1.78 1dgzA13 ARG 4 HD2 -0.01 0.02 0.08 -0.04 3.22 3.27 1dgzA13 ARG 4 HD3 -0.01 -0.04 0.10 -0.04 3.22 3.23 1dgzA13 ALA 5 H -0.01 0.19 0.13 -0.55 8.40 8.15 1dgzA13 ALA 5 HA -0.02 0.09 0.43 -0.75 4.34 4.08 1dgzA13 ALA 5 HB3 -0.01 0.02 0.16 -0.04 1.41 1.55 1dgzA13 SER 6 H -0.02 0.74 -0.45 -0.55 8.46 8.18 1dgzA13 SER 6 HA -0.01 0.09 0.48 -0.75 4.49 4.29 1dgzA13 SER 6 HB2 -0.02 0.05 0.04 -0.04 3.95 3.99 1dgzA13 SER 6 HB3 -0.01 0.02 0.12 -0.04 3.93 4.02 1dgzA13 VAL 7 H -0.02 0.22 -1.08 -0.55 8.24 6.82 1dgzA13 VAL 7 HA -0.02 0.11 0.32 -0.75 4.13 3.79 1dgzA13 VAL 7 HB -0.03 -0.04 -0.13 -0.04 2.12 1.88 1dgzA13 VAL 7 HG13 -0.00 -0.00 -0.33 -0.04 0.97 0.59 1dgzA13 VAL 7 HG23 -0.03 -0.01 -0.34 -0.04 0.95 0.53 1dgzA13 LYS 8 H -0.01 0.05 -0.37 -0.55 8.42 7.53 1dgzA13 LYS 8 HA -0.01 -0.10 0.28 -0.75 4.32 3.74 1dgzA13 LYS 8 HB2 -0.02 0.05 -0.02 -0.04 1.87 1.84 1dgzA13 LYS 8 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.77 1dgzA13 LYS 8 HG2 -0.02 -0.06 -0.09 -0.04 1.46 1.26 1dgzA13 LYS 8 HG3 -0.02 0.04 -0.35 -0.04 1.46 1.08 1dgzA13 LYS 8 HD2 -0.04 0.24 -0.24 -0.04 1.69 1.60 1dgzA13 LYS 8 HD3 -0.03 -0.05 -0.08 -0.04 1.68 1.48 1dgzA13 LYS 8 HE2 -0.03 0.03 -0.07 -0.04 2.99 2.88 1dgzA13 LYS 8 HE3 -0.04 -0.02 -0.06 -0.04 2.99 2.83 1dgzA13 ARG 9 H -0.01 -0.02 0.09 -0.55 8.46 7.96 1dgzA13 ARG 9 HA -0.02 0.04 0.34 -0.75 4.34 3.95 1dgzA13 ARG 9 HB2 -0.01 0.02 -0.03 -0.04 1.90 1.84 1dgzA13 ARG 9 HB3 -0.00 -0.09 0.08 -0.04 1.80 1.75 1dgzA13 ARG 9 HG2 0.02 0.07 -0.16 -0.04 1.67 1.56 1dgzA13 ARG 9 HG3 0.01 -0.00 0.01 -0.04 1.67 1.64 1dgzA13 ARG 9 HD2 0.01 -0.02 0.01 -0.04 3.22 3.17 1dgzA13 ARG 9 HD3 -0.00 -0.04 0.04 -0.04 3.22 3.17 1dgzA13 ILE 10 H -0.15 -0.04 0.18 -0.55 8.25 7.69 1dgzA13 ILE 10 HA -0.16 0.23 0.71 -0.75 4.18 4.20 1dgzA13 ILE 10 HB -1.21 -0.17 0.17 -0.04 1.89 0.64 1dgzA13 ILE 10 HG12 -0.17 0.10 -0.07 -0.04 1.49 1.31 1dgzA13 ILE 10 HG13 -0.19 0.06 -0.03 -0.04 1.21 1.00 1dgzA13 ILE 10 HG23 -0.42 -0.01 -0.13 -0.04 0.93 0.33 1dgzA13 ILE 10 HD13 -0.16 -0.00 -0.04 -0.04 0.88 0.63 1dgzA13 CYS 11 H -0.15 -0.06 0.15 -0.55 8.50 7.88 1dgzA13 CYS 11 HA -0.01 0.32 0.84 -0.75 4.58 4.98 1dgzA13 CYS 11 HB2 0.09 0.05 0.14 -0.04 2.97 3.20 1dgzA13 CYS 11 HB3 0.19 0.06 -0.02 -0.04 2.97 3.15 1dgzA13 ASP 12 H 0.03 0.18 0.11 -0.55 8.40 8.18 1dgzA13 ASP 12 HA 0.02 0.21 0.56 -0.75 4.63 4.66 1dgzA13 ASP 12 HB2 0.02 -0.03 0.12 -0.04 2.71 2.78 1dgzA13 ASP 12 HB3 0.01 0.05 0.19 -0.04 2.70 2.92 1dgzA13 LYS 13 H 0.07 -0.08 -0.62 -0.55 8.42 7.24 1dgzA13 LYS 13 HA 0.03 0.28 0.87 -0.75 4.32 4.74 1dgzA13 LYS 13 HB2 0.07 -0.07 0.01 -0.04 1.87 1.84 1dgzA13 LYS 13 HB3 0.03 -0.04 0.12 -0.04 1.79 1.86 1dgzA13 LYS 13 HG2 0.04 -0.15 -0.30 -0.04 1.46 1.01 1dgzA13 LYS 13 HG3 0.02 0.01 -0.05 -0.04 1.46 1.41 1dgzA13 LYS 13 HD2 0.02 0.01 0.06 -0.04 1.69 1.74 1dgzA13 LYS 13 HD3 0.02 0.22 -0.26 -0.04 1.68 1.62 1dgzA13 LYS 13 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.91 1dgzA13 LYS 13 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 1dgzA13 CYS 14 H 0.08 0.04 -0.03 -0.55 8.50 8.04 1dgzA13 CYS 14 HA 0.07 0.09 0.50 -0.75 4.58 4.49 1dgzA13 CYS 14 HB2 0.05 0.07 -0.08 -0.04 2.97 2.96 1dgzA13 CYS 14 HB3 0.11 0.12 -0.05 -0.04 2.97 3.11 1dgzA13 LYS 15 H 0.04 0.59 0.22 -0.55 8.42 8.72 1dgzA13 LYS 15 HA 0.02 0.15 0.92 -0.75 4.32 4.66 1dgzA13 LYS 15 HB2 0.02 0.03 -0.01 -0.04 1.87 1.86 1dgzA13 LYS 15 HB3 0.02 0.17 0.22 -0.04 1.79 2.16 1dgzA13 LYS 15 HG2 0.02 -0.11 -0.31 -0.04 1.46 1.01 1dgzA13 LYS 15 HG3 0.01 0.07 -0.15 -0.04 1.46 1.34 1dgzA13 LYS 15 HD2 0.00 0.01 -0.03 -0.04 1.69 1.64 1dgzA13 LYS 15 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.57 1dgzA13 LYS 15 HE2 -0.01 -0.05 -0.11 -0.04 2.99 2.78 1dgzA13 LYS 15 HE3 -0.00 0.04 -0.06 -0.04 2.99 2.93 1dgzA13 VAL 16 H 0.02 0.17 0.15 -0.55 8.24 8.03 1dgzA13 VAL 16 HA 0.06 0.39 0.98 -0.75 4.13 4.80 1dgzA13 VAL 16 HB 0.02 -0.05 0.16 -0.04 2.12 2.21 1dgzA13 VAL 16 HG13 0.03 0.05 -0.04 -0.04 0.97 0.98 1dgzA13 VAL 16 HG23 0.02 0.00 -0.10 -0.04 0.95 0.83 1dgzA13 ILE 17 H 0.12 0.21 0.17 -0.55 8.25 8.19 1dgzA13 ILE 17 HA 0.01 0.17 0.73 -0.75 4.18 4.34 1dgzA13 ILE 17 HB 0.07 -0.08 0.01 -0.04 1.89 1.84 1dgzA13 ILE 17 HG12 -0.11 0.02 -0.08 -0.04 1.49 1.28 1dgzA13 ILE 17 HG13 -0.03 0.06 -0.15 -0.04 1.21 1.04 1dgzA13 ILE 17 HG23 -0.11 0.01 -0.07 -0.04 0.93 0.72 1dgzA13 ILE 17 HD13 0.06 -0.01 -0.25 -0.04 0.88 0.64 1dgzA13 ARG 18 H -0.00 0.19 0.15 -0.55 8.46 8.24 1dgzA13 ARG 18 HA 0.06 0.20 0.96 -0.75 4.34 4.80 1dgzA13 ARG 18 HB2 -0.00 -0.04 0.15 -0.04 1.90 1.97 1dgzA13 ARG 18 HB3 0.01 0.03 0.03 -0.04 1.80 1.82 1dgzA13 ARG 18 HG2 0.03 0.13 -0.17 -0.04 1.67 1.62 1dgzA13 ARG 18 HG3 0.02 -0.00 -0.29 -0.04 1.67 1.36 1dgzA13 ARG 18 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 1dgzA13 ARG 18 HD3 0.01 0.01 -0.05 -0.04 3.22 3.14 1dgzA13 ARG 19 H 0.07 0.79 0.26 -0.55 8.46 9.02 1dgzA13 ARG 19 HA -0.17 0.17 0.81 -0.75 4.34 4.41 1dgzA13 ARG 19 HB2 -0.01 -0.02 -0.24 -0.04 1.90 1.58 1dgzA13 ARG 19 HB3 0.09 0.04 -0.01 -0.04 1.80 1.89 1dgzA13 ARG 19 HG2 -0.25 -0.03 0.09 -0.04 1.67 1.44 1dgzA13 ARG 19 HG3 -0.44 0.05 0.16 -0.04 1.67 1.40 1dgzA13 ARG 19 HD2 -0.18 0.03 -0.06 -0.04 3.22 2.96 1dgzA13 ARG 19 HD3 -0.17 0.01 -0.06 -0.04 3.22 2.96 1dgzA13 HIS 20 H -0.53 0.15 0.12 -0.55 8.41 7.61 1dgzA13 HIS 20 HA 0.03 0.05 0.37 -0.75 4.63 4.32 1dgzA13 HIS 20 HB2 0.05 0.00 0.21 -0.04 3.26 3.48 1dgzA13 HIS 20 HB3 0.03 0.05 0.13 -0.04 3.20 3.36 1dgzA13 HIS 20 HD2 0.03 0.02 0.06 -0.04 6.97 7.03 1dgzA13 HIS 20 HE1 0.01 0.02 0.02 -0.04 7.75 7.76 1dgzA13 GLY 21 H 0.07 0.23 0.42 -0.55 8.43 8.60 1dgzA13 GLY 21 HA2 0.04 0.01 0.38 -0.51 4.01 3.93 1dgzA13 GLY 21 HA3 0.05 -0.01 0.39 -0.51 4.01 3.93 1dgzA13 ARG 22 H 0.08 0.04 -1.38 -0.55 8.46 6.65 1dgzA13 ARG 22 HA -0.01 0.25 0.92 -0.75 4.34 4.74 1dgzA13 ARG 22 HB2 0.14 -0.09 -0.16 -0.04 1.90 1.75 1dgzA13 ARG 22 HB3 0.05 -0.01 -0.16 -0.04 1.80 1.65 1dgzA13 ARG 22 HG2 -0.02 0.06 0.05 -0.04 1.67 1.72 1dgzA13 ARG 22 HG3 0.05 0.12 -0.16 -0.04 1.67 1.65 1dgzA13 ARG 22 HD2 0.10 -0.04 -0.06 -0.04 3.22 3.18 1dgzA13 ARG 22 HD3 -0.05 0.00 -0.09 -0.04 3.22 3.04 1dgzA13 VAL 23 H -0.08 0.41 0.23 -0.55 8.24 8.25 1dgzA13 VAL 23 HA 0.16 0.25 0.94 -0.75 4.13 4.73 1dgzA13 VAL 23 HB -0.02 -0.09 0.08 -0.04 2.12 2.05 1dgzA13 VAL 23 HG13 0.04 -0.01 0.11 -0.04 0.97 1.07 1dgzA13 VAL 23 HG23 0.01 0.02 -0.17 -0.04 0.95 0.77 1dgzA13 TYR 24 H 0.24 0.38 0.30 -0.55 8.29 8.66 1dgzA13 TYR 24 HA 0.00 0.13 0.99 -0.75 4.56 4.94 1dgzA13 TYR 24 HB2 -0.00 -0.12 0.04 -0.04 3.06 2.93 1dgzA13 TYR 24 HB3 0.00 0.05 0.11 -0.04 2.98 3.10 1dgzA13 TYR 24 HD2 -0.00 -0.02 -0.29 -0.04 7.15 6.79 1dgzA13 TYR 24 HE2 -0.00 -0.00 -0.22 -0.04 6.85 6.59 1dgzA13 VAL 25 H 0.15 0.52 0.29 -0.55 8.24 8.65 1dgzA13 VAL 25 HA 0.07 0.23 0.82 -0.75 4.13 4.49 1dgzA13 VAL 25 HB 0.04 -0.15 0.20 -0.04 2.12 2.17 1dgzA13 VAL 25 HG13 0.05 -0.01 -0.10 -0.04 0.97 0.86 1dgzA13 VAL 25 HG23 0.02 0.04 -0.38 -0.04 0.95 0.58 1dgzA13 ILE 26 H 0.06 0.80 0.34 -0.55 8.25 8.90 1dgzA13 ILE 26 HA 0.05 0.17 1.01 -0.75 4.18 4.66 1dgzA13 ILE 26 HB 0.02 0.03 0.02 -0.04 1.89 1.92 1dgzA13 ILE 26 HG12 0.03 0.17 0.16 -0.04 1.49 1.81 1dgzA13 ILE 26 HG13 0.02 -0.04 0.16 -0.04 1.21 1.31 1dgzA13 ILE 26 HG23 0.06 -0.00 -0.15 -0.04 0.93 0.79 1dgzA13 ILE 26 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.77 1dgzA13 CYS 27 H 0.04 0.27 0.02 -0.55 8.50 8.27 1dgzA13 CYS 27 HA 0.03 0.33 0.90 -0.75 4.58 5.09 1dgzA13 CYS 27 HB2 0.13 -0.01 -0.17 -0.04 2.97 2.88 1dgzA13 CYS 27 HB3 0.01 0.26 -0.02 -0.04 2.97 3.18 1dgzA13 GLU 28 H -0.00 0.25 0.09 -0.55 8.60 8.39 1dgzA13 GLU 28 HA -0.02 0.07 0.32 -0.75 4.29 3.91 1dgzA13 GLU 28 HB2 -0.01 0.05 0.14 -0.04 2.09 2.24 1dgzA13 GLU 28 HB3 -0.02 -0.08 0.10 -0.04 1.99 1.94 1dgzA13 GLU 28 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.27 1dgzA13 GLU 28 HG3 -0.03 0.01 -0.13 -0.04 2.34 2.15 1dgzA13 ASN 29 H -0.09 -0.06 -0.44 -0.55 8.53 7.39 1dgzA13 ASN 29 HA -0.10 0.20 0.63 -0.75 4.76 4.73 1dgzA13 ASN 29 HB2 -0.17 0.07 0.03 -0.04 2.88 2.76 1dgzA13 ASN 29 HB3 -0.35 -0.08 0.07 -0.04 2.79 2.39 1dgzA13 ASN 29 HD21 -0.86 -0.00 -0.04 -0.04 7.03 6.09 1dgzA13 ASN 29 HD22 -0.46 0.07 -0.07 -0.04 7.74 7.24 1dgzA13 PRO 30 HA -0.02 0.14 0.39 -0.51 4.44 4.43 1dgzA13 PRO 30 HB2 -0.01 0.04 0.04 -0.04 2.28 2.31 1dgzA13 PRO 30 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 1dgzA13 PRO 30 HG2 -0.03 0.00 0.06 -0.04 2.03 2.02 1dgzA13 PRO 30 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 1dgzA13 PRO 30 HD2 -0.07 0.02 0.27 -0.04 3.68 3.86 1dgzA13 PRO 30 HD3 -0.04 0.33 0.29 -0.04 3.65 4.19 1dgzA13 LYS 31 H -0.13 0.05 -0.44 -0.55 8.42 7.34 1dgzA13 LYS 31 HA 0.03 0.12 0.40 -0.75 4.32 4.12 1dgzA13 LYS 31 HB2 -0.16 -0.06 -0.03 -0.04 1.87 1.58 1dgzA13 LYS 31 HB3 0.10 0.05 0.04 -0.04 1.79 1.95 1dgzA13 LYS 31 HG2 -0.05 -0.08 0.01 -0.04 1.46 1.31 1dgzA13 LYS 31 HG3 -0.03 0.01 0.01 -0.04 1.46 1.41 1dgzA13 LYS 31 HD2 0.02 0.06 0.03 -0.04 1.69 1.76 1dgzA13 LYS 31 HD3 0.00 0.00 -0.02 -0.04 1.68 1.63 1dgzA13 LYS 31 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1dgzA13 LYS 31 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 1dgzA13 HIS 32 H -0.07 0.31 -0.46 -0.55 8.41 7.64 1dgzA13 HIS 32 HA 0.01 0.22 0.66 -0.75 4.63 4.76 1dgzA13 HIS 32 HB2 0.01 0.04 0.01 -0.04 3.26 3.29 1dgzA13 HIS 32 HB3 0.01 -0.09 0.13 -0.04 3.20 3.20 1dgzA13 HIS 32 HD2 0.00 0.19 -0.89 -0.04 6.97 6.23 1dgzA13 HIS 32 HE1 0.00 -0.00 -0.05 -0.04 7.75 7.66 1dgzA13 LYS 33 H 0.07 0.35 -0.41 -0.55 8.42 7.88 1dgzA13 LYS 33 HA 0.06 0.29 0.78 -0.75 4.32 4.69 1dgzA13 LYS 33 HB2 0.04 -0.03 0.13 -0.04 1.87 1.97 1dgzA13 LYS 33 HB3 0.03 -0.09 0.20 -0.04 1.79 1.89 1dgzA13 LYS 33 HG2 0.04 0.12 0.23 -0.04 1.46 1.80 1dgzA13 LYS 33 HG3 0.03 -0.06 0.08 -0.04 1.46 1.47 1dgzA13 LYS 33 HD2 0.02 -0.07 0.06 -0.04 1.69 1.66 1dgzA13 LYS 33 HD3 0.01 -0.10 0.18 -0.04 1.68 1.74 1dgzA13 LYS 33 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 1dgzA13 LYS 33 HE3 0.02 -0.02 0.06 -0.04 2.99 3.01 1dgzA13 GLN 34 H 0.06 0.59 0.47 -0.55 8.47 9.04 1dgzA13 GLN 34 HA 0.01 0.14 0.73 -0.75 4.36 4.49 1dgzA13 GLN 34 HB2 0.01 -0.03 -0.13 -0.04 2.15 1.96 1dgzA13 GLN 34 HB3 -0.01 -0.04 -0.00 -0.04 2.02 1.93 1dgzA13 GLN 34 HG2 0.03 0.19 -0.68 -0.04 2.40 1.90 1dgzA13 GLN 34 HG3 0.04 0.17 -0.63 -0.04 2.39 1.93 1dgzA13 GLN 34 HE21 -0.00 -0.02 -0.08 -0.04 6.97 6.83 1dgzA13 GLN 34 HE22 -0.02 0.14 -0.14 -0.04 7.69 7.63 1dgzA13 ARG 35 H -0.05 0.23 0.06 -0.55 8.46 8.15 1dgzA13 ARG 35 HA -0.27 0.08 0.94 -0.75 4.34 4.35 1dgzA13 ARG 35 HB2 -0.20 0.01 -0.05 -0.04 1.90 1.62 1dgzA13 ARG 35 HB3 -0.09 -0.02 0.02 -0.04 1.80 1.66 1dgzA13 ARG 35 HG2 -0.14 0.09 -0.08 -0.04 1.67 1.50 1dgzA13 ARG 35 HG3 -0.29 -0.02 -0.67 -0.04 1.67 0.64 1dgzA13 ARG 35 HD2 -0.42 -0.05 -0.18 -0.04 3.22 2.53 1dgzA13 ARG 35 HD3 -0.86 -0.02 -0.09 -0.04 3.22 2.21 1dgzA13 GLN 36 H -0.20 0.41 0.01 -0.55 8.47 8.15 1dgzA13 GLN 36 HA -0.08 0.04 0.39 -0.75 4.36 3.97 1dgzA13 GLN 36 HB2 -0.06 -0.02 -0.02 -0.04 2.15 2.01 1dgzA13 GLN 36 HB3 -0.08 -0.18 0.27 -0.04 2.02 1.99 1dgzA13 GLN 36 HG2 -0.04 0.13 -0.13 -0.04 2.40 2.32 1dgzA13 GLN 36 HG3 -0.04 -0.07 -0.03 -0.04 2.39 2.22 1dgzA13 GLN 36 HE21 -0.02 -0.16 -0.09 -0.04 6.97 6.67 1dgzA13 GLN 36 HE22 -0.01 0.06 0.00 -0.04 7.69 7.70 1dgzA13 GLY 37 H -0.08 0.28 0.20 -0.55 8.43 8.29 1dgzA13 GLY 37 HA2 -0.05 -0.01 0.21 -0.51 4.01 3.64 1dgzA13 GLY 37 HA3 -0.06 0.14 0.43 -0.51 4.01 4.01