============================================================================= 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 -4.631 3.423 -2.145 -99.200 -91.000 TRP6 5 1.020 -4.720 1.101 -2.726 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cirA18 MET 1 HA -0.09 -0.04 0.26 -0.75 4.52 3.89 1cirA18 MET 1 HB2 -0.11 -0.01 0.14 -0.04 2.15 2.13 1cirA18 MET 1 HB3 -0.14 -0.04 0.01 -0.04 2.03 1.82 1cirA18 MET 1 HG2 -0.06 0.03 0.07 -0.04 2.63 2.63 1cirA18 MET 1 HG3 -0.07 0.02 0.04 -0.04 2.56 2.52 1cirA18 MET 1 HE3 -0.04 0.01 0.02 -0.04 2.10 2.05 1cirA18 LYS 2 H -0.14 0.16 0.09 -0.55 8.42 7.97 1cirA18 LYS 2 HA -0.37 0.06 0.69 -0.75 4.32 3.95 1cirA18 LYS 2 HB2 -0.02 -0.00 0.21 -0.04 1.87 2.01 1cirA18 LYS 2 HB3 0.05 0.04 0.20 -0.04 1.79 2.04 1cirA18 LYS 2 HG2 -0.03 0.02 -0.04 -0.04 1.46 1.37 1cirA18 LYS 2 HG3 0.09 0.06 0.03 -0.04 1.46 1.60 1cirA18 LYS 2 HD2 0.25 -0.01 0.02 -0.04 1.69 1.92 1cirA18 LYS 2 HD3 -0.06 -0.03 0.03 -0.04 1.68 1.58 1cirA18 LYS 2 HE2 0.10 0.03 -0.01 -0.04 2.99 3.07 1cirA18 LYS 2 HE3 0.10 -0.05 -0.03 -0.04 2.99 2.97 1cirA18 THR 3 H -0.46 0.32 -0.64 -0.55 8.28 6.94 1cirA18 THR 3 HA -1.04 0.23 0.61 -0.75 4.39 3.43 1cirA18 THR 3 HB -0.30 0.01 -0.05 -0.04 4.32 3.93 1cirA18 THR 3 HG23 -0.20 0.02 -0.01 -0.04 1.22 0.99 1cirA18 GLU 4 H -0.56 0.05 0.01 -0.55 8.60 7.55 1cirA18 GLU 4 HA -0.13 0.26 0.81 -0.75 4.29 4.48 1cirA18 GLU 4 HB2 -0.11 -0.04 0.01 -0.04 2.09 1.92 1cirA18 GLU 4 HB3 -0.04 0.03 0.04 -0.04 1.99 1.97 1cirA18 GLU 4 HG2 -0.23 -0.13 -0.07 -0.04 2.34 1.87 1cirA18 GLU 4 HG3 -0.10 0.03 0.00 -0.04 2.34 2.22 1cirA18 TRP 5 H -0.56 -0.03 -0.08 -0.55 7.97 6.75 1cirA18 TRP 5 HA 0.00 -0.01 0.28 -0.75 4.62 4.13 1cirA18 TRP 5 HB2 0.00 0.24 -0.19 -0.04 3.23 3.24 1cirA18 TRP 5 HB3 0.00 -0.08 0.09 -0.04 3.23 3.20 1cirA18 TRP 5 HD1 0.00 -0.07 -0.03 -0.04 7.22 7.08 1cirA18 TRP 5 HE1 0.00 -0.01 -0.11 -0.04 10.20 10.04 1cirA18 TRP 5 HE3 0.00 0.02 -0.38 -0.04 7.59 7.19 1cirA18 TRP 5 HZ2 0.00 0.06 0.06 -0.04 7.44 7.52 1cirA18 TRP 5 HZ3 0.00 -0.04 -0.05 -0.04 7.13 6.99 1cirA18 TRP 5 HH2 0.00 -0.01 -0.04 -0.04 7.19 7.10 1cirA18 PRO 6 HA 0.08 0.21 0.42 -0.51 4.44 4.64 1cirA18 PRO 6 HB2 0.02 0.06 -0.02 -0.04 2.28 2.30 1cirA18 PRO 6 HB3 0.02 0.08 0.03 -0.04 2.02 2.10 1cirA18 PRO 6 HG2 -0.01 0.06 0.06 -0.04 2.03 2.11 1cirA18 PRO 6 HG3 -0.03 0.08 0.03 -0.04 2.03 2.07 1cirA18 PRO 6 HD2 -0.02 0.10 0.15 -0.04 3.68 3.87 1cirA18 PRO 6 HD3 -0.08 -0.07 -0.16 -0.04 3.65 3.30 1cirA18 GLU 7 H 0.06 0.14 -0.09 -0.55 8.60 8.16 1cirA18 GLU 7 HA 0.04 0.13 0.39 -0.75 4.29 4.10 1cirA18 GLU 7 HB2 0.05 -0.05 0.05 -0.04 2.09 2.10 1cirA18 GLU 7 HB3 0.05 0.05 -0.04 -0.04 1.99 2.01 1cirA18 GLU 7 HG2 0.02 0.03 0.04 -0.04 2.34 2.39 1cirA18 GLU 7 HG3 0.02 -0.01 -0.00 -0.04 2.34 2.31 1cirA18 LEU 8 H 0.14 0.04 -1.18 -0.55 8.37 6.82 1cirA18 LEU 8 HA 0.07 0.05 0.43 -0.75 4.35 4.15 1cirA18 LEU 8 HB2 0.23 -0.13 0.01 -0.04 1.64 1.70 1cirA18 LEU 8 HB3 0.17 0.36 0.04 -0.04 1.64 2.17 1cirA18 LEU 8 HG 0.01 -0.08 0.07 -0.04 1.64 1.59 1cirA18 LEU 8 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 1cirA18 LEU 8 HD23 -0.14 -0.01 -0.06 -0.04 0.89 0.63 1cirA18 VAL 9 H 0.07 0.34 -0.55 -0.55 8.24 7.55 1cirA18 VAL 9 HA 0.04 -0.03 0.36 -0.75 4.13 3.74 1cirA18 VAL 9 HB 0.03 0.09 0.07 -0.04 2.12 2.28 1cirA18 VAL 9 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.84 1cirA18 VAL 9 HG23 0.04 -0.01 0.10 -0.04 0.95 1.05 1cirA18 GLY 10 H 0.02 0.09 0.16 -0.55 8.43 8.15 1cirA18 GLY 10 HA2 0.01 -0.02 0.37 -0.51 4.01 3.85 1cirA18 GLY 10 HA3 0.01 0.03 0.36 -0.51 4.01 3.90 1cirA18 LYS 11 H 0.01 0.20 -0.67 -0.55 8.42 7.41 1cirA18 LYS 11 HA 0.01 0.13 0.68 -0.75 4.32 4.38 1cirA18 LYS 11 HB2 0.02 0.22 0.03 -0.04 1.87 2.11 1cirA18 LYS 11 HB3 -0.00 -0.07 0.19 -0.04 1.79 1.87 1cirA18 LYS 11 HG2 0.00 -0.11 0.12 -0.04 1.46 1.43 1cirA18 LYS 11 HG3 0.00 -0.03 0.14 -0.04 1.46 1.53 1cirA18 LYS 11 HD2 0.03 0.20 0.01 -0.04 1.69 1.89 1cirA18 LYS 11 HD3 0.02 -0.08 0.02 -0.04 1.68 1.60 1cirA18 LYS 11 HE2 0.01 0.03 0.03 -0.04 2.99 3.02 1cirA18 LYS 11 HE3 0.02 0.07 -0.03 -0.04 2.99 3.01 1cirA18 SER 12 H -0.01 0.15 0.18 -0.55 8.46 8.22 1cirA18 SER 12 HA -0.02 0.23 0.67 -0.75 4.49 4.61 1cirA18 SER 12 HB2 -0.01 0.03 -0.14 -0.04 3.95 3.79 1cirA18 SER 12 HB3 -0.02 -0.21 0.03 -0.04 3.93 3.69 1cirA18 VAL 13 H -0.03 0.24 0.14 -0.55 8.24 8.04 1cirA18 VAL 13 HA -0.08 0.06 0.39 -0.75 4.13 3.75 1cirA18 VAL 13 HB -0.04 -0.01 0.13 -0.04 2.12 2.16 1cirA18 VAL 13 HG13 -0.05 -0.01 -0.03 -0.04 0.97 0.84 1cirA18 VAL 13 HG23 -0.04 0.03 0.07 -0.04 0.95 0.97 1cirA18 GLU 14 H -0.03 0.07 -0.23 -0.55 8.60 7.86 1cirA18 GLU 14 HA -0.03 0.08 0.29 -0.75 4.29 3.88 1cirA18 GLU 14 HB2 -0.02 -0.09 0.07 -0.04 2.09 2.02 1cirA18 GLU 14 HB3 -0.01 0.09 -0.01 -0.04 1.99 2.02 1cirA18 GLU 14 HG2 -0.02 -0.06 0.05 -0.04 2.34 2.27 1cirA18 GLU 14 HG3 -0.01 0.06 0.02 -0.04 2.34 2.36 1cirA18 GLU 15 H -0.02 0.07 -0.11 -0.55 8.60 7.99 1cirA18 GLU 15 HA -0.01 0.02 0.40 -0.75 4.29 3.95 1cirA18 GLU 15 HB2 -0.00 -0.04 0.15 -0.04 2.09 2.15 1cirA18 GLU 15 HB3 -0.01 0.06 0.06 -0.04 1.99 2.05 1cirA18 GLU 15 HG2 0.04 0.03 -0.02 -0.04 2.34 2.35 1cirA18 GLU 15 HG3 0.02 -0.05 0.13 -0.04 2.34 2.41 1cirA18 ALA 16 H -0.08 0.35 -0.34 -0.55 8.40 7.79 1cirA18 ALA 16 HA -0.30 0.01 0.36 -0.75 4.34 3.65 1cirA18 ALA 16 HB3 -0.18 -0.01 0.10 -0.04 1.41 1.28 1cirA18 LYS 17 H -0.13 0.25 0.14 -0.55 8.42 8.12 1cirA18 LYS 17 HA -0.14 -0.02 0.31 -0.75 4.32 3.71 1cirA18 LYS 17 HB2 -0.08 -0.07 0.11 -0.04 1.87 1.78 1cirA18 LYS 17 HB3 -0.06 0.05 0.03 -0.04 1.79 1.76 1cirA18 LYS 17 HG2 -0.04 -0.03 -0.05 -0.04 1.46 1.30 1cirA18 LYS 17 HG3 -0.05 0.06 -0.02 -0.04 1.46 1.41 1cirA18 LYS 17 HD2 -0.05 0.00 0.10 -0.04 1.69 1.70 1cirA18 LYS 17 HD3 -0.07 -0.01 0.07 -0.04 1.68 1.63 1cirA18 LYS 17 HE2 -0.03 0.01 0.05 -0.04 2.99 2.98 1cirA18 LYS 17 HE3 -0.04 -0.04 0.02 -0.04 2.99 2.89 1cirA18 LYS 18 H -0.07 0.34 -0.85 -0.55 8.42 7.29 1cirA18 LYS 18 HA -0.02 -0.03 0.35 -0.75 4.32 3.87 1cirA18 LYS 18 HB2 -0.03 0.06 0.33 -0.04 1.87 2.19 1cirA18 LYS 18 HB3 0.00 -0.08 0.09 -0.04 1.79 1.76 1cirA18 LYS 18 HG2 -0.02 -0.07 -0.00 -0.04 1.46 1.32 1cirA18 LYS 18 HG3 -0.02 -0.17 -0.26 -0.04 1.46 0.97 1cirA18 LYS 18 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.58 1cirA18 LYS 18 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.62 1cirA18 LYS 18 HE2 -0.01 -0.04 -0.06 -0.04 2.99 2.85 1cirA18 LYS 18 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.85 1cirA18 VAL 19 H 0.00 0.37 0.23 -0.55 8.24 8.29 1cirA18 VAL 19 HA 0.08 0.01 0.39 -0.75 4.13 3.85 1cirA18 VAL 19 HB 0.20 0.02 0.10 -0.04 2.12 2.40 1cirA18 VAL 19 HG13 0.17 -0.02 0.04 -0.04 0.97 1.12 1cirA18 VAL 19 HG23 0.06 0.03 0.14 -0.04 0.95 1.15 1cirA18 ILE 20 H -0.10 0.55 -0.14 -0.55 8.25 8.01 1cirA18 ILE 20 HA 0.27 -0.03 0.37 -0.75 4.18 4.04 1cirA18 ILE 20 HB -0.28 0.06 -0.13 -0.04 1.89 1.49 1cirA18 ILE 20 HG12 -0.79 -0.22 -0.21 -0.04 1.49 0.22 1cirA18 ILE 20 HG13 -2.24 -0.01 -0.10 -0.04 1.21 -1.19 1cirA18 ILE 20 HG23 -0.35 0.01 -0.32 -0.04 0.93 0.23 1cirA18 ILE 20 HD13 -0.86 0.03 0.06 -0.04 0.88 0.07 1cirA18 LEU 21 H -0.04 0.44 -0.26 -0.55 8.37 7.96 1cirA18 LEU 21 HA 0.00 -0.14 0.27 -0.75 4.35 3.73 1cirA18 LEU 21 HB2 -0.02 0.00 0.24 -0.04 1.64 1.82 1cirA18 LEU 21 HB3 0.01 0.21 0.15 -0.04 1.64 1.96 1cirA18 LEU 21 HG 0.02 0.03 -0.20 -0.04 1.64 1.44 1cirA18 LEU 21 HD13 0.00 -0.04 0.07 -0.04 0.93 0.93 1cirA18 LEU 21 HD23 0.00 -0.04 0.01 -0.04 0.89 0.82 1cirA18 GLN 22 H 0.09 0.32 -0.81 -0.55 8.47 7.52 1cirA18 GLN 22 HA 0.06 0.05 0.84 -0.75 4.36 4.56 1cirA18 GLN 22 HB2 0.04 -0.11 -0.16 -0.04 2.15 1.89 1cirA18 GLN 22 HB3 0.05 -0.07 0.08 -0.04 2.02 2.04 1cirA18 GLN 22 HG2 0.03 0.18 0.23 -0.04 2.40 2.81 1cirA18 GLN 22 HG3 0.03 0.07 0.20 -0.04 2.39 2.66 1cirA18 GLN 22 HE21 0.02 0.03 0.01 -0.04 6.97 6.98 1cirA18 GLN 22 HE22 0.02 -0.10 -0.01 -0.04 7.69 7.56 1cirA18 ASP 23 H 0.23 0.44 0.20 -0.55 8.40 8.73 1cirA18 ASP 23 HA 0.11 -0.10 0.37 -0.75 4.63 4.26 1cirA18 ASP 23 HB2 0.02 -0.19 0.06 -0.04 2.71 2.56 1cirA18 ASP 23 HB3 0.64 0.04 0.15 -0.04 2.70 3.48 1cirA18 LYS 24 H -0.01 -0.12 0.15 -0.55 8.42 7.89 1cirA18 LYS 24 HA -0.02 -0.08 0.36 -0.75 4.32 3.83 1cirA18 LYS 24 HB2 0.02 0.20 -0.19 -0.04 1.87 1.86 1cirA18 LYS 24 HB3 -0.01 -0.05 0.12 -0.04 1.79 1.81 1cirA18 LYS 24 HG2 -0.08 -0.03 -0.03 -0.04 1.46 1.28 1cirA18 LYS 24 HG3 -0.10 -0.15 -0.30 -0.04 1.46 0.87 1cirA18 LYS 24 HD2 -0.20 -0.05 -0.15 -0.04 1.69 1.26 1cirA18 LYS 24 HD3 -0.03 0.09 -0.13 -0.04 1.68 1.56 1cirA18 LYS 24 HE2 -0.07 -0.00 -0.03 -0.04 2.99 2.85 1cirA18 LYS 24 HE3 -0.11 -0.05 -0.04 -0.04 2.99 2.75 1cirA18 PRO 25 HA 0.02 0.06 0.53 -0.51 4.44 4.54 1cirA18 PRO 25 HB2 0.02 0.03 0.13 -0.04 2.28 2.42 1cirA18 PRO 25 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 1cirA18 PRO 25 HG2 0.03 -0.04 0.08 -0.04 2.03 2.06 1cirA18 PRO 25 HG3 0.01 0.00 0.08 -0.04 2.03 2.09 1cirA18 PRO 25 HD2 0.03 0.16 0.14 -0.04 3.68 3.96 1cirA18 PRO 25 HD3 0.01 0.01 0.17 -0.04 3.65 3.79 1cirA18 GLU 26 H 0.04 0.01 -0.03 -0.55 8.60 8.08 1cirA18 GLU 26 HA 0.05 0.31 0.74 -0.75 4.29 4.63 1cirA18 GLU 26 HB2 0.03 -0.12 0.20 -0.04 2.09 2.16 1cirA18 GLU 26 HB3 0.03 0.08 0.16 -0.04 1.99 2.22 1cirA18 GLU 26 HG2 0.03 0.39 -0.76 -0.04 2.34 1.95 1cirA18 GLU 26 HG3 0.02 -0.13 -0.18 -0.04 2.34 2.02 1cirA18 ALA 27 H 0.11 0.39 -0.22 -0.55 8.40 8.13 1cirA18 ALA 27 HA 0.08 -0.02 0.71 -0.75 4.34 4.36 1cirA18 ALA 27 HB3 0.20 0.01 0.02 -0.04 1.41 1.60 1cirA18 GLN 28 H 0.05 0.04 0.14 -0.55 8.47 8.15 1cirA18 GLN 28 HA -0.00 0.18 0.47 -0.75 4.36 4.25 1cirA18 GLN 28 HB2 0.01 0.03 0.10 -0.04 2.15 2.25 1cirA18 GLN 28 HB3 -0.01 -0.04 -0.02 -0.04 2.02 1.91 1cirA18 GLN 28 HG2 -0.02 -0.03 0.14 -0.04 2.40 2.45 1cirA18 GLN 28 HG3 -0.00 0.07 0.04 -0.04 2.39 2.45 1cirA18 GLN 28 HE21 -0.00 0.02 0.02 -0.04 6.97 6.96 1cirA18 GLN 28 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.61 1cirA18 ILE 29 H -0.06 0.20 0.13 -0.55 8.25 7.97 1cirA18 ILE 29 HA -0.06 0.14 0.65 -0.75 4.18 4.15 1cirA18 ILE 29 HB -0.29 0.16 -0.34 -0.04 1.89 1.38 1cirA18 ILE 29 HG12 -0.15 -0.02 -0.32 -0.04 1.49 0.95 1cirA18 ILE 29 HG13 -0.13 -0.04 0.07 -0.04 1.21 1.06 1cirA18 ILE 29 HG23 -0.19 -0.02 -0.17 -0.04 0.93 0.51 1cirA18 ILE 29 HD13 -0.40 -0.00 -0.12 -0.04 0.88 0.32 1cirA18 ILE 30 H -0.06 0.20 0.10 -0.55 8.25 7.95 1cirA18 ILE 30 HA -0.04 0.14 0.91 -0.75 4.18 4.44 1cirA18 ILE 30 HB -0.02 -0.02 0.10 -0.04 1.89 1.91 1cirA18 ILE 30 HG12 -0.02 -0.05 -0.26 -0.04 1.49 1.12 1cirA18 ILE 30 HG13 -0.01 0.00 -0.04 -0.04 1.21 1.12 1cirA18 ILE 30 HG23 -0.02 0.01 -0.10 -0.04 0.93 0.78 1cirA18 ILE 30 HD13 -0.02 0.03 0.01 -0.04 0.88 0.86 1cirA18 VAL 31 H -0.04 0.14 0.15 -0.55 8.24 7.93 1cirA18 VAL 31 HA -0.05 0.13 0.72 -0.75 4.13 4.17 1cirA18 VAL 31 HB -0.04 0.01 0.05 -0.04 2.12 2.11 1cirA18 VAL 31 HG13 -0.04 -0.01 0.06 -0.04 0.97 0.94 1cirA18 VAL 31 HG23 -0.06 0.01 -0.03 -0.04 0.95 0.82 1cirA18 LEU 32 H -0.03 0.15 0.22 -0.55 8.37 8.16 1cirA18 LEU 32 HA -0.02 0.24 0.84 -0.75 4.35 4.66 1cirA18 LEU 32 HB2 -0.01 0.07 0.01 -0.04 1.64 1.66 1cirA18 LEU 32 HB3 -0.02 0.02 -0.07 -0.04 1.64 1.53 1cirA18 LEU 32 HG -0.01 -0.09 -0.32 -0.04 1.64 1.18 1cirA18 LEU 32 HD13 -0.00 0.09 -0.17 -0.04 0.93 0.81 1cirA18 LEU 32 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1cirA18 PRO 33 HA -0.01 0.13 0.46 -0.51 4.44 4.51 1cirA18 PRO 33 HB2 -0.01 0.04 0.12 -0.04 2.28 2.39 1cirA18 PRO 33 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 1cirA18 PRO 33 HG2 -0.01 0.19 -0.32 -0.04 2.03 1.85 1cirA18 PRO 33 HG3 -0.01 0.07 0.01 -0.04 2.03 2.06 1cirA18 PRO 33 HD2 -0.01 0.21 0.04 -0.04 3.68 3.88 1cirA18 PRO 33 HD3 -0.01 0.17 0.18 -0.04 3.65 3.95 1cirA18 VAL 34 H -0.01 0.23 -1.12 -0.55 8.24 6.79 1cirA18 VAL 34 HA -0.01 0.00 0.22 -0.75 4.13 3.59 1cirA18 VAL 34 HB -0.01 -0.04 -0.22 -0.04 2.12 1.81 1cirA18 VAL 34 HG13 -0.00 0.05 -0.05 -0.04 0.97 0.92 1cirA18 VAL 34 HG23 -0.00 -0.01 0.07 -0.04 0.95 0.97 1cirA18 GLY 35 H -0.01 0.00 -1.13 -0.55 8.43 6.75 1cirA18 GLY 35 HA2 -0.00 0.12 0.52 -0.51 4.01 4.14 1cirA18 GLY 35 HA3 -0.00 0.04 0.24 -0.51 4.01 3.78 1cirA18 THR 36 H -0.00 0.14 0.06 -0.55 8.28 7.93 1cirA18 THR 36 HA -0.00 -0.00 0.37 -0.75 4.39 4.00 1cirA18 THR 36 HB -0.00 -0.01 -0.02 -0.04 4.32 4.25 1cirA18 THR 36 HG23 -0.00 0.01 0.06 -0.04 1.22 1.25 1cirA18 ILE 37 H -0.00 0.13 0.19 -0.55 8.25 8.01 1cirA18 ILE 37 HA -0.01 0.07 0.37 -0.75 4.18 3.86 1cirA18 ILE 37 HB -0.00 0.04 0.15 -0.04 1.89 2.03 1cirA18 ILE 37 HG12 -0.01 0.01 0.15 -0.04 1.49 1.60 1cirA18 ILE 37 HG13 -0.01 0.02 0.04 -0.04 1.21 1.23 1cirA18 ILE 37 HG23 -0.00 -0.02 -0.01 -0.04 0.93 0.86 1cirA18 ILE 37 HD13 -0.00 -0.01 -0.18 -0.04 0.88 0.65 1cirA18 VAL 38 H -0.00 -0.04 -0.58 -0.55 8.24 7.06 1cirA18 VAL 38 HA -0.00 0.05 0.44 -0.75 4.13 3.86 1cirA18 VAL 38 HB -0.00 -0.00 0.13 -0.04 2.12 2.21 1cirA18 VAL 38 HG13 -0.00 0.01 -0.03 -0.04 0.97 0.91 1cirA18 VAL 38 HG23 -0.00 -0.02 0.00 -0.04 0.95 0.89 1cirA18 THR 39 H -0.00 0.36 0.19 -0.55 8.28 8.28 1cirA18 THR 39 HA -0.00 0.02 0.18 -0.75 4.39 3.84 1cirA18 THR 39 HB -0.00 -0.01 0.05 -0.04 4.32 4.32 1cirA18 THR 39 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.14