============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TRP 5 1.040 -4.976 3.617 -2.309 -99.200 -91.000 TRP6 5 1.020 -5.144 1.296 -2.880 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cirA5 MET 1 HA -0.08 -0.03 0.18 -0.75 4.52 3.84 1cirA5 MET 1 HB2 -0.05 0.09 0.09 -0.04 2.15 2.23 1cirA5 MET 1 HB3 -0.05 -0.02 0.12 -0.04 2.03 2.04 1cirA5 MET 1 HG2 -0.04 -0.02 0.05 -0.04 2.63 2.59 1cirA5 MET 1 HG3 -0.02 0.07 0.06 -0.04 2.56 2.63 1cirA5 MET 1 HE3 -0.02 0.00 0.02 -0.04 2.10 2.06 1cirA5 LYS 2 H -0.11 0.32 -0.04 -0.55 8.42 8.03 1cirA5 LYS 2 HA -0.37 -0.01 0.66 -0.75 4.32 3.84 1cirA5 LYS 2 HB2 -0.03 0.15 0.17 -0.04 1.87 2.13 1cirA5 LYS 2 HB3 -0.13 0.01 0.19 -0.04 1.79 1.82 1cirA5 LYS 2 HG2 -0.06 0.02 -0.01 -0.04 1.46 1.37 1cirA5 LYS 2 HG3 0.08 0.04 0.03 -0.04 1.46 1.56 1cirA5 LYS 2 HD2 -0.33 -0.00 0.02 -0.04 1.69 1.34 1cirA5 LYS 2 HD3 -0.26 -0.04 0.10 -0.04 1.68 1.43 1cirA5 LYS 2 HE2 0.03 -0.21 0.02 -0.04 2.99 2.79 1cirA5 LYS 2 HE3 0.01 0.08 -0.00 -0.04 2.99 3.04 1cirA5 THR 3 H -0.50 0.46 -0.06 -0.55 8.28 7.64 1cirA5 THR 3 HA -1.22 0.20 0.67 -0.75 4.39 3.29 1cirA5 THR 3 HB -0.31 -0.01 -0.05 -0.04 4.32 3.91 1cirA5 THR 3 HG23 -0.17 -0.00 0.04 -0.04 1.22 1.05 1cirA5 GLU 4 H -0.65 -0.02 0.05 -0.55 8.60 7.44 1cirA5 GLU 4 HA -0.11 0.25 0.79 -0.75 4.29 4.46 1cirA5 GLU 4 HB2 -0.11 -0.07 0.02 -0.04 2.09 1.89 1cirA5 GLU 4 HB3 -0.05 0.04 0.03 -0.04 1.99 1.97 1cirA5 GLU 4 HG2 -0.18 0.05 -0.16 -0.04 2.34 2.02 1cirA5 GLU 4 HG3 -0.22 -0.01 0.10 -0.04 2.34 2.16 1cirA5 TRP 5 H -0.51 -0.04 -0.02 -0.55 7.97 6.85 1cirA5 TRP 5 HA 0.00 -0.02 0.26 -0.75 4.62 4.11 1cirA5 TRP 5 HB2 0.00 0.29 -0.08 -0.04 3.23 3.40 1cirA5 TRP 5 HB3 0.00 -0.08 0.09 -0.04 3.23 3.20 1cirA5 TRP 5 HD1 0.00 -0.06 -0.05 -0.04 7.22 7.06 1cirA5 TRP 5 HE1 0.00 -0.01 -0.07 -0.04 10.20 10.08 1cirA5 TRP 5 HE3 0.00 0.07 -0.39 -0.04 7.59 7.23 1cirA5 TRP 5 HZ2 0.00 -0.01 0.08 -0.04 7.44 7.47 1cirA5 TRP 5 HZ3 0.00 -0.03 -0.03 -0.04 7.13 7.03 1cirA5 TRP 5 HH2 0.00 -0.04 0.00 -0.04 7.19 7.11 1cirA5 PRO 6 HA 0.08 0.21 0.41 -0.51 4.44 4.63 1cirA5 PRO 6 HB2 0.02 0.07 -0.02 -0.04 2.28 2.30 1cirA5 PRO 6 HB3 0.02 0.08 0.02 -0.04 2.02 2.11 1cirA5 PRO 6 HG2 -0.01 0.06 0.07 -0.04 2.03 2.11 1cirA5 PRO 6 HG3 -0.03 0.09 0.03 -0.04 2.03 2.08 1cirA5 PRO 6 HD2 -0.02 0.09 0.16 -0.04 3.68 3.87 1cirA5 PRO 6 HD3 -0.08 -0.05 -0.04 -0.04 3.65 3.43 1cirA5 GLU 7 H 0.05 0.14 -0.06 -0.55 8.60 8.18 1cirA5 GLU 7 HA 0.04 0.13 0.40 -0.75 4.29 4.11 1cirA5 GLU 7 HB2 0.04 -0.06 0.07 -0.04 2.09 2.10 1cirA5 GLU 7 HB3 0.05 0.05 -0.04 -0.04 1.99 2.02 1cirA5 GLU 7 HG2 0.02 -0.00 0.01 -0.04 2.34 2.33 1cirA5 GLU 7 HG3 0.02 0.01 0.02 -0.04 2.34 2.34 1cirA5 LEU 8 H 0.13 0.05 -1.27 -0.55 8.37 6.74 1cirA5 LEU 8 HA 0.07 0.08 0.46 -0.75 4.35 4.21 1cirA5 LEU 8 HB2 0.26 -0.15 -0.01 -0.04 1.64 1.70 1cirA5 LEU 8 HB3 0.15 0.21 -0.01 -0.04 1.64 1.94 1cirA5 LEU 8 HG 0.01 -0.10 0.06 -0.04 1.64 1.58 1cirA5 LEU 8 HD13 0.05 -0.01 -0.09 -0.04 0.93 0.84 1cirA5 LEU 8 HD23 -0.14 0.01 -0.07 -0.04 0.89 0.66 1cirA5 VAL 9 H 0.06 0.34 -0.54 -0.55 8.24 7.56 1cirA5 VAL 9 HA 0.04 -0.02 0.38 -0.75 4.13 3.76 1cirA5 VAL 9 HB 0.03 0.07 0.07 -0.04 2.12 2.25 1cirA5 VAL 9 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 1cirA5 VAL 9 HG23 0.04 0.02 0.11 -0.04 0.95 1.08 1cirA5 GLY 10 H 0.02 0.10 0.16 -0.55 8.43 8.16 1cirA5 GLY 10 HA2 0.01 -0.02 0.37 -0.51 4.01 3.85 1cirA5 GLY 10 HA3 0.01 0.04 0.38 -0.51 4.01 3.94 1cirA5 LYS 11 H 0.01 0.24 -0.67 -0.55 8.42 7.44 1cirA5 LYS 11 HA 0.01 0.13 0.64 -0.75 4.32 4.34 1cirA5 LYS 11 HB2 0.02 0.27 0.02 -0.04 1.87 2.14 1cirA5 LYS 11 HB3 -0.00 -0.11 0.18 -0.04 1.79 1.81 1cirA5 LYS 11 HG2 0.02 -0.03 0.06 -0.04 1.46 1.47 1cirA5 LYS 11 HG3 0.00 -0.15 0.15 -0.04 1.46 1.41 1cirA5 LYS 11 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 1cirA5 LYS 11 HD3 0.02 0.17 -0.06 -0.04 1.68 1.76 1cirA5 LYS 11 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 1cirA5 LYS 11 HE3 0.01 -0.08 0.02 -0.04 2.99 2.90 1cirA5 SER 12 H -0.01 0.15 0.18 -0.55 8.46 8.23 1cirA5 SER 12 HA -0.02 0.24 0.73 -0.75 4.49 4.68 1cirA5 SER 12 HB2 -0.01 0.01 -0.04 -0.04 3.95 3.86 1cirA5 SER 12 HB3 -0.02 -0.20 0.04 -0.04 3.93 3.70 1cirA5 VAL 13 H -0.03 0.25 0.13 -0.55 8.24 8.03 1cirA5 VAL 13 HA -0.08 0.05 0.37 -0.75 4.13 3.72 1cirA5 VAL 13 HB -0.04 0.00 0.09 -0.04 2.12 2.13 1cirA5 VAL 13 HG13 -0.06 -0.00 -0.06 -0.04 0.97 0.80 1cirA5 VAL 13 HG23 -0.05 0.03 0.04 -0.04 0.95 0.93 1cirA5 GLU 14 H -0.03 0.03 -0.43 -0.55 8.60 7.62 1cirA5 GLU 14 HA -0.03 0.08 0.28 -0.75 4.29 3.87 1cirA5 GLU 14 HB2 -0.02 -0.06 0.07 -0.04 2.09 2.04 1cirA5 GLU 14 HB3 -0.02 0.07 0.02 -0.04 1.99 2.02 1cirA5 GLU 14 HG2 -0.02 0.05 0.02 -0.04 2.34 2.35 1cirA5 GLU 14 HG3 -0.02 -0.02 0.02 -0.04 2.34 2.28 1cirA5 GLU 15 H -0.02 0.08 -0.05 -0.55 8.60 8.06 1cirA5 GLU 15 HA -0.02 0.03 0.41 -0.75 4.29 3.96 1cirA5 GLU 15 HB2 -0.01 -0.06 0.17 -0.04 2.09 2.15 1cirA5 GLU 15 HB3 -0.00 0.05 -0.04 -0.04 1.99 1.96 1cirA5 GLU 15 HG2 0.02 0.04 0.03 -0.04 2.34 2.39 1cirA5 GLU 15 HG3 0.01 0.00 0.08 -0.04 2.34 2.39 1cirA5 ALA 16 H -0.08 0.36 -0.32 -0.55 8.40 7.81 1cirA5 ALA 16 HA -0.29 0.02 0.35 -0.75 4.34 3.66 1cirA5 ALA 16 HB3 -0.19 0.01 0.04 -0.04 1.41 1.23 1cirA5 LYS 17 H -0.14 0.22 0.13 -0.55 8.42 8.08 1cirA5 LYS 17 HA -0.16 -0.01 0.31 -0.75 4.32 3.70 1cirA5 LYS 17 HB2 -0.09 -0.07 0.10 -0.04 1.87 1.76 1cirA5 LYS 17 HB3 -0.07 0.05 0.02 -0.04 1.79 1.75 1cirA5 LYS 17 HG2 -0.05 -0.03 -0.04 -0.04 1.46 1.30 1cirA5 LYS 17 HG3 -0.07 -0.00 0.12 -0.04 1.46 1.46 1cirA5 LYS 17 HD2 -0.06 -0.00 0.13 -0.04 1.69 1.71 1cirA5 LYS 17 HD3 -0.08 -0.01 0.02 -0.04 1.68 1.57 1cirA5 LYS 17 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.91 1cirA5 LYS 17 HE3 -0.04 0.00 0.05 -0.04 2.99 2.97 1cirA5 LYS 18 H -0.08 0.38 -0.71 -0.55 8.42 7.46 1cirA5 LYS 18 HA -0.03 -0.04 0.33 -0.75 4.32 3.83 1cirA5 LYS 18 HB2 -0.03 0.04 0.33 -0.04 1.87 2.17 1cirA5 LYS 18 HB3 -0.01 -0.07 0.08 -0.04 1.79 1.75 1cirA5 LYS 18 HG2 -0.01 -0.07 -0.01 -0.04 1.46 1.33 1cirA5 LYS 18 HG3 -0.03 0.02 0.06 -0.04 1.46 1.48 1cirA5 LYS 18 HD2 -0.01 -0.12 -0.16 -0.04 1.69 1.35 1cirA5 LYS 18 HD3 -0.02 -0.12 -0.69 -0.04 1.68 0.81 1cirA5 LYS 18 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 1cirA5 LYS 18 HE3 -0.00 0.03 -0.05 -0.04 2.99 2.92 1cirA5 VAL 19 H -0.01 0.36 0.19 -0.55 8.24 8.23 1cirA5 VAL 19 HA 0.06 0.02 0.32 -0.75 4.13 3.78 1cirA5 VAL 19 HB 0.14 0.02 0.09 -0.04 2.12 2.32 1cirA5 VAL 19 HG13 0.15 -0.01 0.01 -0.04 0.97 1.08 1cirA5 VAL 19 HG23 0.05 0.02 0.13 -0.04 0.95 1.11 1cirA5 ILE 20 H -0.13 0.55 -0.14 -0.55 8.25 7.98 1cirA5 ILE 20 HA 0.17 -0.07 0.33 -0.75 4.18 3.86 1cirA5 ILE 20 HB -0.31 0.05 -0.10 -0.04 1.89 1.48 1cirA5 ILE 20 HG12 -0.77 -0.24 -0.26 -0.04 1.49 0.18 1cirA5 ILE 20 HG13 -2.22 -0.03 -0.11 -0.04 1.21 -1.19 1cirA5 ILE 20 HG23 -0.40 -0.05 -0.33 -0.04 0.93 0.10 1cirA5 ILE 20 HD13 -0.84 0.02 0.05 -0.04 0.88 0.07 1cirA5 LEU 21 H -0.06 0.47 -0.28 -0.55 8.37 7.96 1cirA5 LEU 21 HA -0.01 -0.09 0.31 -0.75 4.35 3.80 1cirA5 LEU 21 HB2 -0.02 0.00 0.21 -0.04 1.64 1.79 1cirA5 LEU 21 HB3 -0.00 0.20 0.14 -0.04 1.64 1.94 1cirA5 LEU 21 HG 0.01 -0.04 -0.09 -0.04 1.64 1.48 1cirA5 LEU 21 HD13 -0.01 -0.04 0.01 -0.04 0.93 0.85 1cirA5 LEU 21 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 1cirA5 GLN 22 H 0.06 0.39 -0.57 -0.55 8.47 7.80 1cirA5 GLN 22 HA 0.07 -0.05 0.59 -0.75 4.36 4.21 1cirA5 GLN 22 HB2 0.03 -0.07 -0.12 -0.04 2.15 1.95 1cirA5 GLN 22 HB3 0.04 -0.03 0.13 -0.04 2.02 2.12 1cirA5 GLN 22 HG2 0.03 0.27 0.12 -0.04 2.40 2.79 1cirA5 GLN 22 HG3 0.03 0.03 0.11 -0.04 2.39 2.52 1cirA5 GLN 22 HE21 0.02 0.04 0.03 -0.04 6.97 7.02 1cirA5 GLN 22 HE22 0.02 -0.09 0.01 -0.04 7.69 7.58 1cirA5 ASP 23 H 0.20 0.55 0.05 -0.55 8.40 8.65 1cirA5 ASP 23 HA 0.18 -0.06 0.36 -0.75 4.63 4.36 1cirA5 ASP 23 HB2 0.22 -0.10 0.06 -0.04 2.71 2.85 1cirA5 ASP 23 HB3 0.71 -0.04 -0.02 -0.04 2.70 3.32 1cirA5 LYS 24 H 0.11 -0.02 -0.40 -0.55 8.42 7.55 1cirA5 LYS 24 HA 0.02 0.19 0.88 -0.75 4.32 4.66 1cirA5 LYS 24 HB2 -0.00 -0.02 0.04 -0.04 1.87 1.86 1cirA5 LYS 24 HB3 -0.03 0.05 -0.01 -0.04 1.79 1.76 1cirA5 LYS 24 HG2 -0.01 -0.08 -0.48 -0.04 1.46 0.85 1cirA5 LYS 24 HG3 0.05 -0.02 -0.01 -0.04 1.46 1.43 1cirA5 LYS 24 HD2 -0.13 0.07 -0.29 -0.04 1.69 1.30 1cirA5 LYS 24 HD3 -0.11 -0.02 -0.16 -0.04 1.68 1.35 1cirA5 LYS 24 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1cirA5 LYS 24 HE3 -0.03 0.04 -0.04 -0.04 2.99 2.92 1cirA5 PRO 25 HA 0.02 0.16 0.61 -0.51 4.44 4.72 1cirA5 PRO 25 HB2 0.03 0.06 0.10 -0.04 2.28 2.43 1cirA5 PRO 25 HB3 0.02 0.04 0.08 -0.04 2.02 2.11 1cirA5 PRO 25 HG2 0.04 -0.04 0.06 -0.04 2.03 2.06 1cirA5 PRO 25 HG3 0.02 0.07 0.06 -0.04 2.03 2.14 1cirA5 PRO 25 HD2 0.07 0.01 0.10 -0.04 3.68 3.82 1cirA5 PRO 25 HD3 0.02 0.15 0.12 -0.04 3.65 3.90 1cirA5 GLU 26 H 0.05 0.06 -0.00 -0.55 8.60 8.16 1cirA5 GLU 26 HA 0.04 0.28 0.65 -0.75 4.29 4.51 1cirA5 GLU 26 HB2 0.03 -0.10 0.18 -0.04 2.09 2.15 1cirA5 GLU 26 HB3 0.02 0.03 0.17 -0.04 1.99 2.17 1cirA5 GLU 26 HG2 0.02 0.33 -0.08 -0.04 2.34 2.57 1cirA5 GLU 26 HG3 0.02 -0.25 -0.76 -0.04 2.34 1.32 1cirA5 ALA 27 H 0.10 0.03 0.01 -0.55 8.40 8.00 1cirA5 ALA 27 HA 0.07 -0.00 0.77 -0.75 4.34 4.43 1cirA5 ALA 27 HB3 0.20 -0.02 0.09 -0.04 1.41 1.64 1cirA5 GLN 28 H 0.03 0.04 0.19 -0.55 8.47 8.19 1cirA5 GLN 28 HA -0.02 0.17 0.59 -0.75 4.36 4.34 1cirA5 GLN 28 HB2 0.00 0.04 0.11 -0.04 2.15 2.26 1cirA5 GLN 28 HB3 -0.01 -0.05 -0.03 -0.04 2.02 1.89 1cirA5 GLN 28 HG2 -0.02 -0.03 0.03 -0.04 2.40 2.35 1cirA5 GLN 28 HG3 -0.03 -0.02 0.17 -0.04 2.39 2.47 1cirA5 GLN 28 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.91 1cirA5 GLN 28 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1cirA5 ILE 29 H -0.06 0.19 0.12 -0.55 8.25 7.96 1cirA5 ILE 29 HA -0.08 0.11 0.72 -0.75 4.18 4.18 1cirA5 ILE 29 HB -0.26 0.12 -0.37 -0.04 1.89 1.34 1cirA5 ILE 29 HG12 -0.15 0.11 -0.17 -0.04 1.49 1.23 1cirA5 ILE 29 HG13 -0.14 -0.06 0.09 -0.04 1.21 1.06 1cirA5 ILE 29 HG23 -0.17 -0.02 -0.12 -0.04 0.93 0.57 1cirA5 ILE 29 HD13 -0.42 -0.01 -0.11 -0.04 0.88 0.30 1cirA5 ILE 30 H -0.05 0.14 0.12 -0.55 8.25 7.91 1cirA5 ILE 30 HA -0.04 0.12 0.67 -0.75 4.18 4.18 1cirA5 ILE 30 HB -0.02 -0.01 0.11 -0.04 1.89 1.92 1cirA5 ILE 30 HG12 -0.02 0.02 0.04 -0.04 1.49 1.49 1cirA5 ILE 30 HG13 -0.02 -0.02 -0.07 -0.04 1.21 1.06 1cirA5 ILE 30 HG23 -0.02 -0.00 -0.22 -0.04 0.93 0.64 1cirA5 ILE 30 HD13 -0.01 0.01 -0.02 -0.04 0.88 0.82 1cirA5 VAL 31 H -0.03 0.20 0.17 -0.55 8.24 8.03 1cirA5 VAL 31 HA -0.04 0.17 0.92 -0.75 4.13 4.42 1cirA5 VAL 31 HB -0.06 0.04 -0.16 -0.04 2.12 1.90 1cirA5 VAL 31 HG13 -0.03 -0.00 0.06 -0.04 0.97 0.96 1cirA5 VAL 31 HG23 -0.04 -0.02 -0.10 -0.04 0.95 0.75 1cirA5 LEU 32 H -0.03 0.23 0.16 -0.55 8.37 8.19 1cirA5 LEU 32 HA -0.02 0.17 0.65 -0.75 4.35 4.40 1cirA5 LEU 32 HB2 -0.01 0.12 -0.06 -0.04 1.64 1.65 1cirA5 LEU 32 HB3 -0.01 0.06 -0.17 -0.04 1.64 1.47 1cirA5 LEU 32 HG -0.01 -0.08 -0.13 -0.04 1.64 1.38 1cirA5 LEU 32 HD13 -0.01 0.04 -0.12 -0.04 0.93 0.81 1cirA5 LEU 32 HD23 -0.02 -0.04 -0.20 -0.04 0.89 0.59 1cirA5 PRO 33 HA -0.01 0.07 0.42 -0.51 4.44 4.42 1cirA5 PRO 33 HB2 -0.01 -0.00 0.20 -0.04 2.28 2.43 1cirA5 PRO 33 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 1cirA5 PRO 33 HG2 -0.01 0.06 -0.01 -0.04 2.03 2.03 1cirA5 PRO 33 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 1cirA5 PRO 33 HD2 -0.01 0.21 0.05 -0.04 3.68 3.90 1cirA5 PRO 33 HD3 -0.01 0.13 0.14 -0.04 3.65 3.86 1cirA5 VAL 34 H -0.01 0.46 -0.23 -0.55 8.24 7.91 1cirA5 VAL 34 HA -0.00 0.01 0.27 -0.75 4.13 3.65 1cirA5 VAL 34 HB -0.00 -0.05 -0.00 -0.04 2.12 2.02 1cirA5 VAL 34 HG13 -0.00 0.04 -0.00 -0.04 0.97 0.96 1cirA5 VAL 34 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.90 1cirA5 GLY 35 H -0.00 0.01 0.32 -0.55 8.43 8.21 1cirA5 GLY 35 HA2 -0.00 -0.07 0.36 -0.51 4.01 3.78 1cirA5 GLY 35 HA3 -0.00 0.02 0.33 -0.51 4.01 3.85 1cirA5 THR 36 H -0.00 0.06 0.15 -0.55 8.28 7.95 1cirA5 THR 36 HA -0.00 0.11 0.73 -0.75 4.39 4.48 1cirA5 THR 36 HB -0.00 -0.01 0.07 -0.04 4.32 4.34 1cirA5 THR 36 HG23 -0.00 0.03 0.05 -0.04 1.22 1.26 1cirA5 ILE 37 H -0.00 0.07 0.14 -0.55 8.25 7.91 1cirA5 ILE 37 HA -0.00 0.15 0.37 -0.75 4.18 3.94 1cirA5 ILE 37 HB 0.00 0.03 0.10 -0.04 1.89 1.97 1cirA5 ILE 37 HG12 0.00 -0.04 -0.10 -0.04 1.49 1.31 1cirA5 ILE 37 HG13 -0.00 0.03 0.02 -0.04 1.21 1.23 1cirA5 ILE 37 HG23 0.00 -0.01 0.04 -0.04 0.93 0.92 1cirA5 ILE 37 HD13 0.00 0.00 -0.00 -0.04 0.88 0.84 1cirA5 VAL 38 H -0.00 -0.02 -0.14 -0.55 8.24 7.52 1cirA5 VAL 38 HA -0.00 0.08 0.55 -0.75 4.13 4.00 1cirA5 VAL 38 HB -0.00 0.00 0.05 -0.04 2.12 2.13 1cirA5 VAL 38 HG13 -0.00 -0.01 0.06 -0.04 0.97 0.98 1cirA5 VAL 38 HG23 -0.00 0.00 -0.11 -0.04 0.95 0.80 1cirA5 THR 39 H -0.00 0.14 0.08 -0.55 8.28 7.95 1cirA5 THR 39 HA -0.00 0.02 0.19 -0.75 4.39 3.84 1cirA5 THR 39 HB -0.00 0.16 -0.26 -0.04 4.32 4.17 1cirA5 THR 39 HG23 -0.00 -0.00 0.04 -0.04 1.22 1.21