============================================================================= 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 35.126 4.588 15.523 -99.200 -91.000 TYR 24 0.840 36.805 0.863 5.232 -99.200 -91.000 HIS 32 0.900 31.542 -2.401 -9.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dgzA1 MET 1 HA -0.01 -0.09 0.18 -0.75 4.52 3.85 1dgzA1 MET 1 HB2 0.02 0.01 0.11 -0.04 2.15 2.24 1dgzA1 MET 1 HB3 0.00 -0.01 -0.03 -0.04 2.03 1.95 1dgzA1 MET 1 HG2 -0.00 -0.01 0.01 -0.04 2.63 2.59 1dgzA1 MET 1 HG3 0.01 0.01 0.03 -0.04 2.56 2.56 1dgzA1 MET 1 HE3 -0.04 0.00 -0.06 -0.04 2.10 1.96 1dgzA1 LYS 2 H -0.01 0.13 0.05 -0.55 8.42 8.03 1dgzA1 LYS 2 HA -0.01 0.19 0.86 -0.75 4.32 4.62 1dgzA1 LYS 2 HB2 -0.01 -0.03 0.17 -0.04 1.87 1.96 1dgzA1 LYS 2 HB3 -0.01 0.02 -0.01 -0.04 1.79 1.75 1dgzA1 LYS 2 HG2 -0.00 0.01 -0.05 -0.04 1.46 1.38 1dgzA1 LYS 2 HG3 -0.00 0.07 -0.39 -0.04 1.46 1.09 1dgzA1 LYS 2 HD2 -0.00 0.03 -0.05 -0.04 1.69 1.63 1dgzA1 LYS 2 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 1dgzA1 LYS 2 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1dgzA1 LYS 2 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1dgzA1 VAL 3 H -0.01 0.25 0.04 -0.55 8.24 7.97 1dgzA1 VAL 3 HA -0.03 -0.07 0.28 -0.75 4.13 3.55 1dgzA1 VAL 3 HB -0.02 0.02 0.18 -0.04 2.12 2.27 1dgzA1 VAL 3 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.81 1dgzA1 VAL 3 HG23 -0.03 0.06 -0.03 -0.04 0.95 0.91 1dgzA1 ARG 4 H -0.03 -0.03 0.30 -0.55 8.46 8.15 1dgzA1 ARG 4 HA -0.02 0.08 0.41 -0.75 4.34 4.06 1dgzA1 ARG 4 HB2 -0.01 -0.04 0.13 -0.04 1.90 1.94 1dgzA1 ARG 4 HB3 -0.01 0.17 -0.33 -0.04 1.80 1.59 1dgzA1 ARG 4 HG2 -0.01 -0.00 -0.19 -0.04 1.67 1.42 1dgzA1 ARG 4 HG3 -0.02 0.05 -0.08 -0.04 1.67 1.58 1dgzA1 ARG 4 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.14 1dgzA1 ARG 4 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.11 1dgzA1 ALA 5 H -0.03 -0.07 0.23 -0.55 8.40 7.99 1dgzA1 ALA 5 HA -0.02 0.22 0.89 -0.75 4.34 4.67 1dgzA1 ALA 5 HB3 -0.03 0.02 0.05 -0.04 1.41 1.42 1dgzA1 SER 6 H -0.02 0.20 0.08 -0.55 8.46 8.18 1dgzA1 SER 6 HA -0.02 0.03 0.42 -0.75 4.49 4.17 1dgzA1 SER 6 HB2 -0.02 0.02 0.11 -0.04 3.95 4.03 1dgzA1 SER 6 HB3 -0.02 0.02 0.20 -0.04 3.93 4.10 1dgzA1 VAL 7 H -0.02 0.39 0.28 -0.55 8.24 8.34 1dgzA1 VAL 7 HA -0.02 0.11 0.30 -0.75 4.13 3.76 1dgzA1 VAL 7 HB -0.03 0.07 0.04 -0.04 2.12 2.17 1dgzA1 VAL 7 HG13 -0.01 -0.01 -0.29 -0.04 0.97 0.62 1dgzA1 VAL 7 HG23 -0.04 -0.00 -0.41 -0.04 0.95 0.45 1dgzA1 LYS 8 H -0.02 -0.06 -0.38 -0.55 8.42 7.41 1dgzA1 LYS 8 HA -0.01 -0.07 0.26 -0.75 4.32 3.75 1dgzA1 LYS 8 HB2 -0.01 0.07 -0.03 -0.04 1.87 1.85 1dgzA1 LYS 8 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.71 1dgzA1 LYS 8 HG2 -0.02 -0.07 -0.24 -0.04 1.46 1.09 1dgzA1 LYS 8 HG3 -0.03 0.15 -0.23 -0.04 1.46 1.30 1dgzA1 LYS 8 HD2 -0.02 -0.04 -0.04 -0.04 1.69 1.56 1dgzA1 LYS 8 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.54 1dgzA1 LYS 8 HE2 -0.02 0.10 -0.08 -0.04 2.99 2.94 1dgzA1 LYS 8 HE3 -0.02 -0.05 -0.04 -0.04 2.99 2.85 1dgzA1 ARG 9 H -0.00 -0.02 0.08 -0.55 8.46 7.97 1dgzA1 ARG 9 HA -0.00 -0.02 0.32 -0.75 4.34 3.89 1dgzA1 ARG 9 HB2 0.01 0.02 -0.12 -0.04 1.90 1.77 1dgzA1 ARG 9 HB3 0.01 -0.06 -0.07 -0.04 1.80 1.65 1dgzA1 ARG 9 HG2 -0.01 -0.01 0.00 -0.04 1.67 1.61 1dgzA1 ARG 9 HG3 0.00 0.08 -0.08 -0.04 1.67 1.63 1dgzA1 ARG 9 HD2 0.01 0.03 -0.01 -0.04 3.22 3.20 1dgzA1 ARG 9 HD3 0.01 -0.05 0.06 -0.04 3.22 3.19 1dgzA1 ILE 10 H -0.08 0.01 0.15 -0.55 8.25 7.78 1dgzA1 ILE 10 HA -0.12 0.16 0.53 -0.75 4.18 3.99 1dgzA1 ILE 10 HB -0.62 -0.18 0.19 -0.04 1.89 1.24 1dgzA1 ILE 10 HG12 -0.13 0.09 -0.02 -0.04 1.49 1.38 1dgzA1 ILE 10 HG13 -0.13 0.07 0.04 -0.04 1.21 1.15 1dgzA1 ILE 10 HG23 -0.44 -0.01 -0.13 -0.04 0.93 0.30 1dgzA1 ILE 10 HD13 -0.19 -0.02 -0.03 -0.04 0.88 0.61 1dgzA1 CYS 11 H -0.14 -0.03 0.05 -0.55 8.50 7.84 1dgzA1 CYS 11 HA -0.01 0.24 0.61 -0.75 4.58 4.67 1dgzA1 CYS 11 HB2 0.10 -0.01 0.18 -0.04 2.97 3.19 1dgzA1 CYS 11 HB3 0.18 0.06 0.06 -0.04 2.97 3.23 1dgzA1 ASP 12 H 0.04 0.13 0.15 -0.55 8.40 8.17 1dgzA1 ASP 12 HA 0.01 0.21 0.53 -0.75 4.63 4.63 1dgzA1 ASP 12 HB2 0.01 0.06 0.09 -0.04 2.71 2.84 1dgzA1 ASP 12 HB3 0.02 0.02 0.11 -0.04 2.70 2.80 1dgzA1 LYS 13 H 0.06 -0.04 -0.08 -0.55 8.42 7.81 1dgzA1 LYS 13 HA 0.03 0.25 0.71 -0.75 4.32 4.55 1dgzA1 LYS 13 HB2 0.05 -0.10 0.10 -0.04 1.87 1.88 1dgzA1 LYS 13 HB3 0.03 -0.04 0.17 -0.04 1.79 1.91 1dgzA1 LYS 13 HG2 0.02 0.05 0.04 -0.04 1.46 1.52 1dgzA1 LYS 13 HG3 0.02 0.03 -0.17 -0.04 1.46 1.30 1dgzA1 LYS 13 HD2 0.02 0.04 -0.01 -0.04 1.69 1.70 1dgzA1 LYS 13 HD3 0.03 -0.07 0.03 -0.04 1.68 1.62 1dgzA1 LYS 13 HE2 0.01 0.02 0.03 -0.04 2.99 3.00 1dgzA1 LYS 13 HE3 0.01 0.04 0.01 -0.04 2.99 3.00 1dgzA1 CYS 14 H 0.05 0.08 -0.62 -0.55 8.50 7.47 1dgzA1 CYS 14 HA 0.08 0.07 0.49 -0.75 4.58 4.47 1dgzA1 CYS 14 HB2 0.04 0.24 -0.08 -0.04 2.97 3.12 1dgzA1 CYS 14 HB3 0.03 0.04 -0.02 -0.04 2.97 2.98 1dgzA1 LYS 15 H 0.05 0.35 0.25 -0.55 8.42 8.52 1dgzA1 LYS 15 HA 0.03 0.08 0.67 -0.75 4.32 4.35 1dgzA1 LYS 15 HB2 0.02 0.09 -0.04 -0.04 1.87 1.90 1dgzA1 LYS 15 HB3 0.03 0.07 -0.07 -0.04 1.79 1.78 1dgzA1 LYS 15 HG2 0.03 -0.11 -0.19 -0.04 1.46 1.15 1dgzA1 LYS 15 HG3 0.03 0.08 -0.37 -0.04 1.46 1.15 1dgzA1 LYS 15 HD2 0.01 -0.03 -0.10 -0.04 1.69 1.53 1dgzA1 LYS 15 HD3 0.01 0.03 -0.04 -0.04 1.68 1.65 1dgzA1 LYS 15 HE2 0.01 0.04 -0.08 -0.04 2.99 2.93 1dgzA1 LYS 15 HE3 0.01 -0.04 -0.10 -0.04 2.99 2.82 1dgzA1 VAL 16 H 0.03 0.17 0.15 -0.55 8.24 8.04 1dgzA1 VAL 16 HA 0.06 0.39 1.02 -0.75 4.13 4.85 1dgzA1 VAL 16 HB 0.02 -0.04 0.17 -0.04 2.12 2.23 1dgzA1 VAL 16 HG13 0.03 0.02 -0.10 -0.04 0.97 0.88 1dgzA1 VAL 16 HG23 0.02 0.01 -0.05 -0.04 0.95 0.88 1dgzA1 ILE 17 H 0.12 0.28 0.16 -0.55 8.25 8.27 1dgzA1 ILE 17 HA 0.04 0.17 0.83 -0.75 4.18 4.47 1dgzA1 ILE 17 HB 0.07 -0.02 -0.09 -0.04 1.89 1.80 1dgzA1 ILE 17 HG12 0.14 -0.07 -0.11 -0.04 1.49 1.41 1dgzA1 ILE 17 HG13 0.01 0.04 -0.09 -0.04 1.21 1.12 1dgzA1 ILE 17 HG23 -0.03 0.03 -0.03 -0.04 0.93 0.86 1dgzA1 ILE 17 HD13 0.03 0.08 -0.44 -0.04 0.88 0.51 1dgzA1 ARG 18 H 0.04 0.16 0.17 -0.55 8.46 8.28 1dgzA1 ARG 18 HA 0.07 0.18 0.90 -0.75 4.34 4.74 1dgzA1 ARG 18 HB2 0.03 -0.04 0.19 -0.04 1.90 2.03 1dgzA1 ARG 18 HB3 0.03 0.05 0.03 -0.04 1.80 1.86 1dgzA1 ARG 18 HG2 0.02 0.00 0.00 -0.04 1.67 1.65 1dgzA1 ARG 18 HG3 0.03 0.06 -0.01 -0.04 1.67 1.70 1dgzA1 ARG 18 HD2 0.02 0.01 -0.13 -0.04 3.22 3.08 1dgzA1 ARG 18 HD3 0.03 -0.10 -0.14 -0.04 3.22 2.97 1dgzA1 ARG 19 H 0.11 0.90 0.25 -0.55 8.46 9.16 1dgzA1 ARG 19 HA 0.08 0.18 0.79 -0.75 4.34 4.63 1dgzA1 ARG 19 HB2 0.32 -0.01 -0.36 -0.04 1.90 1.80 1dgzA1 ARG 19 HB3 0.24 -0.01 -0.20 -0.04 1.80 1.79 1dgzA1 ARG 19 HG2 0.22 0.04 -0.02 -0.04 1.67 1.87 1dgzA1 ARG 19 HG3 0.11 -0.11 0.13 -0.04 1.67 1.77 1dgzA1 ARG 19 HD2 -0.04 0.07 -0.08 -0.04 3.22 3.12 1dgzA1 ARG 19 HD3 -0.21 -0.01 -0.16 -0.04 3.22 2.80 1dgzA1 HIS 20 H 0.19 0.16 0.09 -0.55 8.41 8.30 1dgzA1 HIS 20 HA 0.03 0.04 0.37 -0.75 4.63 4.32 1dgzA1 HIS 20 HB2 0.03 0.02 0.16 -0.04 3.26 3.43 1dgzA1 HIS 20 HB3 0.04 -0.01 0.21 -0.04 3.20 3.40 1dgzA1 HIS 20 HD2 0.01 -0.01 0.02 -0.04 6.97 6.95 1dgzA1 HIS 20 HE1 0.01 0.02 -0.02 -0.04 7.75 7.72 1dgzA1 GLY 21 H -0.11 0.19 0.39 -0.55 8.43 8.35 1dgzA1 GLY 21 HA2 -0.11 -0.02 0.41 -0.51 4.01 3.78 1dgzA1 GLY 21 HA3 -0.24 0.02 0.40 -0.51 4.01 3.68 1dgzA1 ARG 22 H 0.02 -0.05 -1.67 -0.55 8.46 6.22 1dgzA1 ARG 22 HA -0.01 0.19 0.83 -0.75 4.34 4.59 1dgzA1 ARG 22 HB2 0.12 -0.08 -0.16 -0.04 1.90 1.74 1dgzA1 ARG 22 HB3 -0.01 0.01 0.05 -0.04 1.80 1.81 1dgzA1 ARG 22 HG2 -0.00 0.00 0.01 -0.04 1.67 1.63 1dgzA1 ARG 22 HG3 -0.00 0.05 -0.05 -0.04 1.67 1.62 1dgzA1 ARG 22 HD2 0.08 0.10 -0.09 -0.04 3.22 3.27 1dgzA1 ARG 22 HD3 0.19 -0.09 -0.01 -0.04 3.22 3.27 1dgzA1 VAL 23 H -0.07 0.27 0.26 -0.55 8.24 8.15 1dgzA1 VAL 23 HA 0.13 0.26 0.97 -0.75 4.13 4.73 1dgzA1 VAL 23 HB -0.02 -0.09 0.04 -0.04 2.12 2.01 1dgzA1 VAL 23 HG13 0.04 0.05 0.02 -0.04 0.97 1.04 1dgzA1 VAL 23 HG23 0.02 -0.00 -0.26 -0.04 0.95 0.67 1dgzA1 TYR 24 H 0.18 0.52 0.41 -0.55 8.29 8.85 1dgzA1 TYR 24 HA 0.01 0.08 0.98 -0.75 4.56 4.88 1dgzA1 TYR 24 HB2 0.01 -0.06 0.05 -0.04 3.06 3.02 1dgzA1 TYR 24 HB3 0.01 0.03 0.08 -0.04 2.98 3.07 1dgzA1 TYR 24 HD2 0.01 -0.00 -0.27 -0.04 7.15 6.85 1dgzA1 TYR 24 HE2 0.02 -0.02 -0.12 -0.04 6.85 6.69 1dgzA1 VAL 25 H 0.17 0.47 0.22 -0.55 8.24 8.55 1dgzA1 VAL 25 HA 0.07 0.25 0.96 -0.75 4.13 4.67 1dgzA1 VAL 25 HB 0.04 -0.15 0.19 -0.04 2.12 2.16 1dgzA1 VAL 25 HG13 0.05 -0.00 -0.02 -0.04 0.97 0.96 1dgzA1 VAL 25 HG23 0.01 -0.03 -0.32 -0.04 0.95 0.57 1dgzA1 ILE 26 H 0.07 0.48 0.29 -0.55 8.25 8.55 1dgzA1 ILE 26 HA 0.06 0.19 0.96 -0.75 4.18 4.64 1dgzA1 ILE 26 HB 0.03 0.01 0.06 -0.04 1.89 1.95 1dgzA1 ILE 26 HG12 0.05 0.02 0.04 -0.04 1.49 1.55 1dgzA1 ILE 26 HG13 0.03 0.00 -0.09 -0.04 1.21 1.12 1dgzA1 ILE 26 HG23 0.06 -0.01 -0.11 -0.04 0.93 0.83 1dgzA1 ILE 26 HD13 0.00 -0.00 -0.08 -0.04 0.88 0.76 1dgzA1 CYS 27 H 0.03 0.29 0.13 -0.55 8.50 8.41 1dgzA1 CYS 27 HA 0.03 0.18 0.49 -0.75 4.58 4.53 1dgzA1 CYS 27 HB2 0.10 0.09 -0.16 -0.04 2.97 2.96 1dgzA1 CYS 27 HB3 0.08 0.09 -0.30 -0.04 2.97 2.80 1dgzA1 GLU 28 H 0.00 0.20 0.09 -0.55 8.60 8.35 1dgzA1 GLU 28 HA -0.02 0.09 0.38 -0.75 4.29 3.99 1dgzA1 GLU 28 HB2 -0.01 0.05 0.13 -0.04 2.09 2.21 1dgzA1 GLU 28 HB3 -0.02 -0.09 0.12 -0.04 1.99 1.96 1dgzA1 GLU 28 HG2 -0.03 -0.01 -0.16 -0.04 2.34 2.09 1dgzA1 GLU 28 HG3 -0.02 0.03 0.06 -0.04 2.34 2.37 1dgzA1 ASN 29 H -0.11 -0.04 -0.22 -0.55 8.53 7.62 1dgzA1 ASN 29 HA -0.18 0.14 0.47 -0.75 4.76 4.43 1dgzA1 ASN 29 HB2 -0.35 -0.02 0.06 -0.04 2.88 2.53 1dgzA1 ASN 29 HB3 -1.24 -0.05 0.02 -0.04 2.79 1.48 1dgzA1 ASN 29 HD21 -0.13 -0.03 -0.01 -0.04 7.03 6.83 1dgzA1 ASN 29 HD22 -0.08 0.05 -0.01 -0.04 7.74 7.66 1dgzA1 PRO 30 HA -0.04 0.16 0.43 -0.51 4.44 4.49 1dgzA1 PRO 30 HB2 -0.02 0.05 0.02 -0.04 2.28 2.29 1dgzA1 PRO 30 HB3 -0.03 0.08 0.15 -0.04 2.02 2.17 1dgzA1 PRO 30 HG2 -0.05 -0.02 0.11 -0.04 2.03 2.04 1dgzA1 PRO 30 HG3 -0.04 0.07 0.12 -0.04 2.03 2.14 1dgzA1 PRO 30 HD2 -0.12 0.01 0.26 -0.04 3.68 3.79 1dgzA1 PRO 30 HD3 -0.07 0.33 0.32 -0.04 3.65 4.18 1dgzA1 LYS 31 H -0.12 0.10 -0.18 -0.55 8.42 7.67 1dgzA1 LYS 31 HA 0.05 0.13 0.37 -0.75 4.32 4.11 1dgzA1 LYS 31 HB2 0.01 -0.08 0.02 -0.04 1.87 1.78 1dgzA1 LYS 31 HB3 0.18 0.04 0.01 -0.04 1.79 1.98 1dgzA1 LYS 31 HG2 0.04 0.01 0.02 -0.04 1.46 1.49 1dgzA1 LYS 31 HG3 0.03 0.06 0.03 -0.04 1.46 1.55 1dgzA1 LYS 31 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.57 1dgzA1 LYS 31 HD3 -0.03 -0.05 0.04 -0.04 1.68 1.60 1dgzA1 LYS 31 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 1dgzA1 LYS 31 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1dgzA1 HIS 32 H -0.03 0.22 -0.84 -0.55 8.41 7.22 1dgzA1 HIS 32 HA 0.01 0.18 0.66 -0.75 4.63 4.72 1dgzA1 HIS 32 HB2 0.01 0.14 -0.10 -0.04 3.26 3.27 1dgzA1 HIS 32 HB3 0.01 -0.09 0.05 -0.04 3.20 3.12 1dgzA1 HIS 32 HD2 0.00 0.08 -0.90 -0.04 6.97 6.10 1dgzA1 HIS 32 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 1dgzA1 LYS 33 H 0.07 0.32 -0.23 -0.55 8.42 8.03 1dgzA1 LYS 33 HA 0.07 0.28 0.68 -0.75 4.32 4.60 1dgzA1 LYS 33 HB2 0.05 -0.04 0.16 -0.04 1.87 2.00 1dgzA1 LYS 33 HB3 0.03 -0.06 0.20 -0.04 1.79 1.92 1dgzA1 LYS 33 HG2 0.02 -0.02 0.24 -0.04 1.46 1.66 1dgzA1 LYS 33 HG3 0.04 0.01 0.19 -0.04 1.46 1.66 1dgzA1 LYS 33 HD2 0.03 -0.03 0.10 -0.04 1.69 1.75 1dgzA1 LYS 33 HD3 0.04 -0.00 0.10 -0.04 1.68 1.77 1dgzA1 LYS 33 HE2 0.01 -0.01 0.07 -0.04 2.99 3.02 1dgzA1 LYS 33 HE3 0.02 -0.04 0.04 -0.04 2.99 2.97 1dgzA1 GLN 34 H 0.06 0.50 0.46 -0.55 8.47 8.94 1dgzA1 GLN 34 HA 0.02 0.18 0.83 -0.75 4.36 4.63 1dgzA1 GLN 34 HB2 0.01 -0.02 -0.05 -0.04 2.15 2.05 1dgzA1 GLN 34 HB3 -0.01 -0.08 0.03 -0.04 2.02 1.93 1dgzA1 GLN 34 HG2 0.05 -0.08 -1.02 -0.04 2.40 1.31 1dgzA1 GLN 34 HG3 0.03 0.07 -0.12 -0.04 2.39 2.33 1dgzA1 GLN 34 HE21 -0.01 0.07 -0.08 -0.04 6.97 6.91 1dgzA1 GLN 34 HE22 -0.01 -0.05 -0.06 -0.04 7.69 7.53 1dgzA1 ARG 35 H -0.05 0.24 0.10 -0.55 8.46 8.20 1dgzA1 ARG 35 HA -0.26 0.01 0.81 -0.75 4.34 4.14 1dgzA1 ARG 35 HB2 -0.21 0.05 -0.08 -0.04 1.90 1.62 1dgzA1 ARG 35 HB3 -0.11 0.01 -0.03 -0.04 1.80 1.62 1dgzA1 ARG 35 HG2 -0.22 -0.09 -0.38 -0.04 1.67 0.94 1dgzA1 ARG 35 HG3 -0.60 0.15 -0.15 -0.04 1.67 1.02 1dgzA1 ARG 35 HD2 -0.38 -0.00 -0.08 -0.04 3.22 2.71 1dgzA1 ARG 35 HD3 -0.29 -0.01 -0.05 -0.04 3.22 2.82 1dgzA1 GLN 36 H -0.25 0.46 0.03 -0.55 8.47 8.17 1dgzA1 GLN 36 HA -0.08 0.00 0.43 -0.75 4.36 3.96 1dgzA1 GLN 36 HB2 -0.08 -0.01 0.05 -0.04 2.15 2.07 1dgzA1 GLN 36 HB3 -0.11 -0.24 0.35 -0.04 2.02 1.99 1dgzA1 GLN 36 HG2 -0.05 -0.04 -0.03 -0.04 2.40 2.23 1dgzA1 GLN 36 HG3 -0.04 0.01 0.04 -0.04 2.39 2.36 1dgzA1 GLN 36 HE21 -0.02 -0.03 -0.04 -0.04 6.97 6.84 1dgzA1 GLN 36 HE22 -0.02 0.07 -0.08 -0.04 7.69 7.62 1dgzA1 GLY 37 H -0.07 0.20 0.30 -0.55 8.43 8.32 1dgzA1 GLY 37 HA2 -0.04 0.26 0.11 -0.51 4.01 3.84 1dgzA1 GLY 37 HA3 -0.05 0.16 0.24 -0.51 4.01 3.85