============================================================================= 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 -4.714 3.522 -2.606 -99.200 -91.000 TRP6 5 1.020 -4.849 1.196 -3.163 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cirA9 MET 1 HA -0.03 -0.03 0.10 -0.75 4.52 3.80 1cirA9 MET 1 HB2 -0.05 -0.05 0.11 -0.04 2.15 2.11 1cirA9 MET 1 HB3 -0.03 0.02 0.06 -0.04 2.03 2.04 1cirA9 MET 1 HG2 -0.04 0.02 0.02 -0.04 2.63 2.60 1cirA9 MET 1 HG3 -0.06 -0.02 0.02 -0.04 2.56 2.46 1cirA9 MET 1 HE3 -0.04 0.00 0.01 -0.04 2.10 2.03 1cirA9 LYS 2 H -0.04 0.30 -0.14 -0.55 8.42 7.98 1cirA9 LYS 2 HA -0.22 0.03 0.65 -0.75 4.32 4.02 1cirA9 LYS 2 HB2 -0.02 0.11 0.10 -0.04 1.87 2.02 1cirA9 LYS 2 HB3 -0.08 0.00 0.19 -0.04 1.79 1.86 1cirA9 LYS 2 HG2 -0.10 -0.01 0.01 -0.04 1.46 1.32 1cirA9 LYS 2 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.41 1cirA9 LYS 2 HD2 -0.38 0.05 0.08 -0.04 1.69 1.40 1cirA9 LYS 2 HD3 -0.53 -0.13 0.00 -0.04 1.68 0.99 1cirA9 LYS 2 HE2 -0.11 0.02 -0.01 -0.04 2.99 2.84 1cirA9 LYS 2 HE3 -0.09 -0.11 -0.04 -0.04 2.99 2.70 1cirA9 THR 3 H -0.30 0.36 0.09 -0.55 8.28 7.89 1cirA9 THR 3 HA -0.50 0.15 0.59 -0.75 4.39 3.87 1cirA9 THR 3 HB -0.18 -0.01 0.09 -0.04 4.32 4.17 1cirA9 THR 3 HG23 -0.12 -0.00 -0.12 -0.04 1.22 0.94 1cirA9 GLU 4 H -0.64 0.03 -0.08 -0.55 8.60 7.36 1cirA9 GLU 4 HA -0.48 0.22 0.85 -0.75 4.29 4.12 1cirA9 GLU 4 HB2 -0.22 -0.03 -0.03 -0.04 2.09 1.77 1cirA9 GLU 4 HB3 -0.15 -0.00 0.10 -0.04 1.99 1.89 1cirA9 GLU 4 HG2 -0.27 -0.06 -0.17 -0.04 2.34 1.81 1cirA9 GLU 4 HG3 -0.23 0.03 0.05 -0.04 2.34 2.15 1cirA9 TRP 5 H 0.05 0.13 0.04 -0.55 7.97 7.64 1cirA9 TRP 5 HA 0.00 0.16 0.62 -0.75 4.62 4.65 1cirA9 TRP 5 HB2 0.00 0.01 -0.03 -0.04 3.23 3.17 1cirA9 TRP 5 HB3 0.00 -0.06 0.12 -0.04 3.23 3.24 1cirA9 TRP 5 HD1 0.00 -0.10 0.01 -0.04 7.22 7.09 1cirA9 TRP 5 HE1 0.00 -0.01 -0.10 -0.04 10.20 10.05 1cirA9 TRP 5 HE3 0.00 -0.11 -0.16 -0.04 7.59 7.27 1cirA9 TRP 5 HZ2 0.00 0.05 0.04 -0.04 7.44 7.49 1cirA9 TRP 5 HZ3 0.00 -0.05 -0.03 -0.04 7.13 7.01 1cirA9 TRP 5 HH2 0.00 -0.02 -0.02 -0.04 7.19 7.11 1cirA9 PRO 6 HA 0.08 0.13 0.47 -0.51 4.44 4.61 1cirA9 PRO 6 HB2 0.02 0.09 0.00 -0.04 2.28 2.36 1cirA9 PRO 6 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 1cirA9 PRO 6 HG2 -0.01 0.08 0.04 -0.04 2.03 2.10 1cirA9 PRO 6 HG3 -0.03 0.09 0.05 -0.04 2.03 2.10 1cirA9 PRO 6 HD2 -0.05 0.22 -0.12 -0.04 3.68 3.69 1cirA9 PRO 6 HD3 -0.05 -0.04 0.10 -0.04 3.65 3.62 1cirA9 GLU 7 H 0.06 0.15 -0.19 -0.55 8.60 8.07 1cirA9 GLU 7 HA 0.04 0.13 0.41 -0.75 4.29 4.10 1cirA9 GLU 7 HB2 0.05 -0.03 0.02 -0.04 2.09 2.09 1cirA9 GLU 7 HB3 0.05 0.06 -0.04 -0.04 1.99 2.01 1cirA9 GLU 7 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 1cirA9 GLU 7 HG3 0.02 0.03 0.01 -0.04 2.34 2.36 1cirA9 LEU 8 H 0.14 0.03 -0.86 -0.55 8.37 7.14 1cirA9 LEU 8 HA 0.07 0.09 0.49 -0.75 4.35 4.25 1cirA9 LEU 8 HB2 0.17 -0.02 -0.01 -0.04 1.64 1.74 1cirA9 LEU 8 HB3 0.24 0.28 0.10 -0.04 1.64 2.22 1cirA9 LEU 8 HG 0.03 -0.04 -0.21 -0.04 1.64 1.39 1cirA9 LEU 8 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.87 1cirA9 LEU 8 HD23 -0.11 0.00 -0.07 -0.04 0.89 0.67 1cirA9 VAL 9 H 0.07 0.26 -0.53 -0.55 8.24 7.49 1cirA9 VAL 9 HA 0.04 -0.04 0.36 -0.75 4.13 3.73 1cirA9 VAL 9 HB 0.04 0.22 0.12 -0.04 2.12 2.46 1cirA9 VAL 9 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 1cirA9 VAL 9 HG23 0.05 -0.03 0.11 -0.04 0.95 1.03 1cirA9 GLY 10 H 0.02 0.08 0.15 -0.55 8.43 8.14 1cirA9 GLY 10 HA2 0.01 -0.03 0.37 -0.51 4.01 3.85 1cirA9 GLY 10 HA3 0.01 0.06 0.41 -0.51 4.01 3.98 1cirA9 LYS 11 H 0.02 0.22 -0.66 -0.55 8.42 7.44 1cirA9 LYS 11 HA 0.01 0.13 0.69 -0.75 4.32 4.39 1cirA9 LYS 11 HB2 0.02 0.29 0.05 -0.04 1.87 2.19 1cirA9 LYS 11 HB3 0.00 -0.11 0.20 -0.04 1.79 1.84 1cirA9 LYS 11 HG2 0.01 -0.11 0.11 -0.04 1.46 1.42 1cirA9 LYS 11 HG3 0.00 -0.03 0.12 -0.04 1.46 1.52 1cirA9 LYS 11 HD2 0.02 0.18 -0.05 -0.04 1.69 1.79 1cirA9 LYS 11 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 1cirA9 LYS 11 HE2 0.01 -0.07 0.02 -0.04 2.99 2.91 1cirA9 LYS 11 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 1cirA9 SER 12 H -0.01 0.14 0.17 -0.55 8.46 8.22 1cirA9 SER 12 HA -0.02 0.24 0.73 -0.75 4.49 4.69 1cirA9 SER 12 HB2 -0.01 -0.02 -0.01 -0.04 3.95 3.87 1cirA9 SER 12 HB3 -0.02 -0.15 0.09 -0.04 3.93 3.81 1cirA9 VAL 13 H -0.03 0.24 0.14 -0.55 8.24 8.03 1cirA9 VAL 13 HA -0.07 0.06 0.38 -0.75 4.13 3.74 1cirA9 VAL 13 HB -0.04 -0.00 0.09 -0.04 2.12 2.13 1cirA9 VAL 13 HG13 -0.06 0.02 -0.03 -0.04 0.97 0.86 1cirA9 VAL 13 HG23 -0.04 0.03 0.07 -0.04 0.95 0.97 1cirA9 GLU 14 H -0.03 0.05 -0.31 -0.55 8.60 7.77 1cirA9 GLU 14 HA -0.03 0.09 0.29 -0.75 4.29 3.88 1cirA9 GLU 14 HB2 -0.02 0.09 0.02 -0.04 2.09 2.14 1cirA9 GLU 14 HB3 -0.02 0.06 0.07 -0.04 1.99 2.06 1cirA9 GLU 14 HG2 -0.02 -0.12 -0.14 -0.04 2.34 2.01 1cirA9 GLU 14 HG3 -0.01 0.10 0.03 -0.04 2.34 2.42 1cirA9 GLU 15 H -0.02 0.07 -0.05 -0.55 8.60 8.05 1cirA9 GLU 15 HA -0.02 0.03 0.40 -0.75 4.29 3.95 1cirA9 GLU 15 HB2 -0.00 -0.04 0.15 -0.04 2.09 2.15 1cirA9 GLU 15 HB3 -0.01 0.05 0.04 -0.04 1.99 2.03 1cirA9 GLU 15 HG2 0.03 0.04 0.00 -0.04 2.34 2.37 1cirA9 GLU 15 HG3 0.01 -0.03 0.14 -0.04 2.34 2.42 1cirA9 ALA 16 H -0.07 0.31 -0.48 -0.55 8.40 7.61 1cirA9 ALA 16 HA -0.25 0.01 0.36 -0.75 4.34 3.71 1cirA9 ALA 16 HB3 -0.15 -0.01 0.07 -0.04 1.41 1.28 1cirA9 LYS 17 H -0.13 0.22 0.15 -0.55 8.42 8.11 1cirA9 LYS 17 HA -0.17 -0.02 0.28 -0.75 4.32 3.66 1cirA9 LYS 17 HB2 -0.09 -0.06 0.11 -0.04 1.87 1.79 1cirA9 LYS 17 HB3 -0.07 0.04 -0.08 -0.04 1.79 1.64 1cirA9 LYS 17 HG2 -0.10 0.00 0.05 -0.04 1.46 1.36 1cirA9 LYS 17 HG3 -0.07 -0.03 0.01 -0.04 1.46 1.33 1cirA9 LYS 17 HD2 -0.05 0.03 -0.06 -0.04 1.69 1.56 1cirA9 LYS 17 HD3 -0.07 -0.03 0.11 -0.04 1.68 1.65 1cirA9 LYS 17 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.89 1cirA9 LYS 17 HE3 -0.03 -0.00 0.04 -0.04 2.99 2.95 1cirA9 LYS 18 H -0.08 0.38 -0.73 -0.55 8.42 7.44 1cirA9 LYS 18 HA -0.03 -0.04 0.32 -0.75 4.32 3.81 1cirA9 LYS 18 HB2 -0.03 -0.01 0.05 -0.04 1.87 1.84 1cirA9 LYS 18 HB3 -0.04 -0.05 0.27 -0.04 1.79 1.93 1cirA9 LYS 18 HG2 0.00 -0.02 -0.05 -0.04 1.46 1.35 1cirA9 LYS 18 HG3 -0.01 -0.00 -0.12 -0.04 1.46 1.29 1cirA9 LYS 18 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.57 1cirA9 LYS 18 HD3 -0.01 -0.07 -0.13 -0.04 1.68 1.43 1cirA9 LYS 18 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.88 1cirA9 LYS 18 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 1cirA9 VAL 19 H -0.03 0.40 0.17 -0.55 8.24 8.23 1cirA9 VAL 19 HA 0.05 0.03 0.37 -0.75 4.13 3.83 1cirA9 VAL 19 HB 0.11 0.01 0.13 -0.04 2.12 2.33 1cirA9 VAL 19 HG13 0.14 -0.01 0.01 -0.04 0.97 1.07 1cirA9 VAL 19 HG23 0.04 0.04 0.14 -0.04 0.95 1.12 1cirA9 ILE 20 H -0.19 0.45 -0.01 -0.55 8.25 7.96 1cirA9 ILE 20 HA 0.02 -0.05 0.29 -0.75 4.18 3.70 1cirA9 ILE 20 HB -0.41 0.08 -0.19 -0.04 1.89 1.32 1cirA9 ILE 20 HG12 -3.30 -0.02 -0.07 -0.04 1.49 -1.93 1cirA9 ILE 20 HG13 -0.96 0.03 0.09 -0.04 1.21 0.32 1cirA9 ILE 20 HG23 -0.62 -0.04 -0.29 -0.04 0.93 -0.06 1cirA9 ILE 20 HD13 -0.71 -0.06 -0.23 -0.04 0.88 -0.16 1cirA9 LEU 21 H -0.09 0.41 -0.55 -0.55 8.37 7.59 1cirA9 LEU 21 HA -0.03 -0.12 0.35 -0.75 4.35 3.80 1cirA9 LEU 21 HB2 -0.04 -0.02 0.21 -0.04 1.64 1.75 1cirA9 LEU 21 HB3 -0.02 0.25 0.20 -0.04 1.64 2.04 1cirA9 LEU 21 HG -0.00 -0.05 -0.12 -0.04 1.64 1.43 1cirA9 LEU 21 HD13 -0.02 -0.05 0.01 -0.04 0.93 0.83 1cirA9 LEU 21 HD23 0.00 -0.01 -0.17 -0.04 0.89 0.68 1cirA9 GLN 22 H 0.04 0.41 -0.24 -0.55 8.47 8.13 1cirA9 GLN 22 HA 0.06 0.02 0.60 -0.75 4.36 4.29 1cirA9 GLN 22 HB2 0.03 -0.07 -0.05 -0.04 2.15 2.01 1cirA9 GLN 22 HB3 0.04 -0.02 0.18 -0.04 2.02 2.18 1cirA9 GLN 22 HG2 0.03 0.28 0.17 -0.04 2.40 2.83 1cirA9 GLN 22 HG3 0.03 0.04 0.03 -0.04 2.39 2.44 1cirA9 GLN 22 HE21 0.01 0.03 0.04 -0.04 6.97 7.02 1cirA9 GLN 22 HE22 0.01 -0.09 0.01 -0.04 7.69 7.57 1cirA9 ASP 23 H 0.17 0.37 -0.11 -0.55 8.40 8.29 1cirA9 ASP 23 HA 0.12 -0.00 0.49 -0.75 4.63 4.48 1cirA9 ASP 23 HB2 0.18 -0.12 0.07 -0.04 2.71 2.80 1cirA9 ASP 23 HB3 0.40 -0.09 -0.09 -0.04 2.70 2.87 1cirA9 LYS 24 H 0.13 0.04 -0.18 -0.55 8.42 7.86 1cirA9 LYS 24 HA 0.03 0.19 0.72 -0.75 4.32 4.50 1cirA9 LYS 24 HB2 0.06 -0.04 0.10 -0.04 1.87 1.95 1cirA9 LYS 24 HB3 0.02 -0.01 0.08 -0.04 1.79 1.84 1cirA9 LYS 24 HG2 -0.04 -0.13 -0.26 -0.04 1.46 1.00 1cirA9 LYS 24 HG3 0.02 0.01 -0.32 -0.04 1.46 1.12 1cirA9 LYS 24 HD2 -0.03 -0.03 -0.16 -0.04 1.69 1.43 1cirA9 LYS 24 HD3 -0.14 -0.03 -0.79 -0.04 1.68 0.68 1cirA9 LYS 24 HE2 0.16 -0.02 0.00 -0.04 2.99 3.09 1cirA9 LYS 24 HE3 0.09 -0.06 -0.00 -0.04 2.99 2.97 1cirA9 PRO 25 HA 0.02 0.16 0.55 -0.51 4.44 4.66 1cirA9 PRO 25 HB2 0.02 0.05 0.05 -0.04 2.28 2.36 1cirA9 PRO 25 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 1cirA9 PRO 25 HG2 0.03 -0.03 0.08 -0.04 2.03 2.07 1cirA9 PRO 25 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 1cirA9 PRO 25 HD2 0.05 0.06 0.13 -0.04 3.68 3.88 1cirA9 PRO 25 HD3 0.02 0.12 0.14 -0.04 3.65 3.89 1cirA9 GLU 26 H 0.04 0.05 -0.02 -0.55 8.60 8.12 1cirA9 GLU 26 HA 0.04 0.30 0.57 -0.75 4.29 4.45 1cirA9 GLU 26 HB2 0.02 -0.10 0.14 -0.04 2.09 2.11 1cirA9 GLU 26 HB3 0.02 0.02 0.15 -0.04 1.99 2.14 1cirA9 GLU 26 HG2 0.02 0.30 -0.03 -0.04 2.34 2.59 1cirA9 GLU 26 HG3 0.02 -0.25 -0.81 -0.04 2.34 1.26 1cirA9 ALA 27 H 0.09 0.06 -0.02 -0.55 8.40 7.99 1cirA9 ALA 27 HA 0.06 0.00 0.79 -0.75 4.34 4.44 1cirA9 ALA 27 HB3 0.17 -0.02 0.11 -0.04 1.41 1.62 1cirA9 GLN 28 H 0.02 0.04 0.20 -0.55 8.47 8.18 1cirA9 GLN 28 HA -0.03 0.18 0.58 -0.75 4.36 4.34 1cirA9 GLN 28 HB2 -0.00 0.04 0.11 -0.04 2.15 2.26 1cirA9 GLN 28 HB3 -0.02 -0.05 -0.03 -0.04 2.02 1.88 1cirA9 GLN 28 HG2 -0.04 -0.09 0.15 -0.04 2.40 2.38 1cirA9 GLN 28 HG3 -0.02 0.09 0.08 -0.04 2.39 2.50 1cirA9 GLN 28 HE21 -0.01 0.06 0.01 -0.04 6.97 6.98 1cirA9 GLN 28 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.61 1cirA9 ILE 29 H -0.07 0.20 0.14 -0.55 8.25 7.97 1cirA9 ILE 29 HA -0.07 0.14 0.75 -0.75 4.18 4.24 1cirA9 ILE 29 HB -0.29 0.12 -0.30 -0.04 1.89 1.38 1cirA9 ILE 29 HG12 -0.13 0.17 -0.16 -0.04 1.49 1.32 1cirA9 ILE 29 HG13 -0.13 -0.05 0.09 -0.04 1.21 1.09 1cirA9 ILE 29 HG23 -0.19 -0.02 -0.16 -0.04 0.93 0.52 1cirA9 ILE 29 HD13 -0.33 -0.02 -0.10 -0.04 0.88 0.39 1cirA9 ILE 30 H -0.05 0.15 0.12 -0.55 8.25 7.91 1cirA9 ILE 30 HA -0.04 0.14 0.77 -0.75 4.18 4.30 1cirA9 ILE 30 HB -0.02 -0.02 0.09 -0.04 1.89 1.89 1cirA9 ILE 30 HG12 -0.02 -0.03 -0.14 -0.04 1.49 1.26 1cirA9 ILE 30 HG13 -0.01 -0.00 -0.03 -0.04 1.21 1.12 1cirA9 ILE 30 HG23 -0.02 0.01 -0.15 -0.04 0.93 0.73 1cirA9 ILE 30 HD13 -0.02 0.03 0.01 -0.04 0.88 0.86 1cirA9 VAL 31 H -0.03 0.18 0.17 -0.55 8.24 8.00 1cirA9 VAL 31 HA -0.05 0.17 0.99 -0.75 4.13 4.49 1cirA9 VAL 31 HB -0.03 0.02 -0.03 -0.04 2.12 2.04 1cirA9 VAL 31 HG13 -0.05 -0.00 0.00 -0.04 0.97 0.88 1cirA9 VAL 31 HG23 -0.04 0.01 0.02 -0.04 0.95 0.90 1cirA9 LEU 32 H -0.03 0.23 0.21 -0.55 8.37 8.24 1cirA9 LEU 32 HA -0.02 0.20 0.64 -0.75 4.35 4.42 1cirA9 LEU 32 HB2 -0.01 0.27 0.14 -0.04 1.64 2.00 1cirA9 LEU 32 HB3 -0.01 0.05 -0.22 -0.04 1.64 1.41 1cirA9 LEU 32 HG -0.01 -0.15 -0.08 -0.04 1.64 1.35 1cirA9 LEU 32 HD13 -0.01 0.06 -0.25 -0.04 0.93 0.69 1cirA9 LEU 32 HD23 -0.02 -0.01 -0.21 -0.04 0.89 0.62 1cirA9 PRO 33 HA -0.01 0.11 0.46 -0.51 4.44 4.49 1cirA9 PRO 33 HB2 -0.01 -0.05 0.18 -0.04 2.28 2.37 1cirA9 PRO 33 HB3 -0.01 0.03 0.09 -0.04 2.02 2.10 1cirA9 PRO 33 HG2 -0.01 -0.03 -0.06 -0.04 2.03 1.89 1cirA9 PRO 33 HG3 -0.01 0.03 -0.00 -0.04 2.03 2.01 1cirA9 PRO 33 HD2 -0.01 0.54 0.14 -0.04 3.68 4.30 1cirA9 PRO 33 HD3 -0.01 0.14 0.14 -0.04 3.65 3.87 1cirA9 VAL 34 H -0.01 0.13 -0.98 -0.55 8.24 6.83 1cirA9 VAL 34 HA -0.00 0.01 0.27 -0.75 4.13 3.66 1cirA9 VAL 34 HB -0.00 0.00 0.50 -0.04 2.12 2.58 1cirA9 VAL 34 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.89 1cirA9 VAL 34 HG23 -0.00 0.02 -0.29 -0.04 0.95 0.63 1cirA9 GLY 35 H -0.00 0.45 -0.05 -0.55 8.43 8.28 1cirA9 GLY 35 HA2 0.00 0.02 0.30 -0.51 4.01 3.81 1cirA9 GLY 35 HA3 -0.00 -0.07 0.35 -0.51 4.01 3.78 1cirA9 THR 36 H -0.00 0.05 0.01 -0.55 8.28 7.79 1cirA9 THR 36 HA -0.00 0.11 0.52 -0.75 4.39 4.26 1cirA9 THR 36 HB -0.00 0.01 -0.10 -0.04 4.32 4.19 1cirA9 THR 36 HG23 -0.00 -0.02 0.09 -0.04 1.22 1.25 1cirA9 ILE 37 H -0.00 -0.04 0.17 -0.55 8.25 7.83 1cirA9 ILE 37 HA -0.01 0.22 0.83 -0.75 4.18 4.47 1cirA9 ILE 37 HB -0.00 0.10 -0.07 -0.04 1.89 1.88 1cirA9 ILE 37 HG12 -0.01 0.02 -0.25 -0.04 1.49 1.21 1cirA9 ILE 37 HG13 -0.01 0.03 -0.09 -0.04 1.21 1.10 1cirA9 ILE 37 HG23 -0.00 0.00 0.05 -0.04 0.93 0.93 1cirA9 ILE 37 HD13 -0.01 -0.00 -0.07 -0.04 0.88 0.76 1cirA9 VAL 38 H -0.00 -0.10 0.17 -0.55 8.24 7.75 1cirA9 VAL 38 HA -0.01 0.28 0.82 -0.75 4.13 4.47 1cirA9 VAL 38 HB -0.00 0.07 0.07 -0.04 2.12 2.21 1cirA9 VAL 38 HG13 -0.00 0.02 -0.09 -0.04 0.97 0.85 1cirA9 VAL 38 HG23 -0.00 -0.03 0.00 -0.04 0.95 0.88 1cirA9 THR 39 H -0.00 -0.17 -0.07 -0.55 8.28 7.49 1cirA9 THR 39 HA -0.00 0.01 0.15 -0.75 4.39 3.79 1cirA9 THR 39 HB -0.00 -0.04 -0.14 -0.04 4.32 4.09 1cirA9 THR 39 HG23 -0.01 0.04 -0.50 -0.04 1.22 0.71