============================================================================= 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 -4.949 3.494 -2.269 -99.200 -91.000 TRP6 5 1.020 -4.920 1.197 -2.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cirA3 MET 1 HA -0.04 -0.01 0.19 -0.75 4.52 3.91 1cirA3 MET 1 HB2 -0.06 0.02 0.01 -0.04 2.15 2.07 1cirA3 MET 1 HB3 -0.06 -0.03 -0.03 -0.04 2.03 1.86 1cirA3 MET 1 HG2 -0.01 0.03 0.08 -0.04 2.63 2.69 1cirA3 MET 1 HG3 -0.01 0.01 0.11 -0.04 2.56 2.62 1cirA3 MET 1 HE3 -0.01 0.01 0.02 -0.04 2.10 2.09 1cirA3 LYS 2 H -0.05 0.10 0.08 -0.55 8.42 7.99 1cirA3 LYS 2 HA -0.30 0.05 0.71 -0.75 4.32 4.02 1cirA3 LYS 2 HB2 0.09 0.01 0.23 -0.04 1.87 2.16 1cirA3 LYS 2 HB3 0.09 0.03 0.14 -0.04 1.79 2.00 1cirA3 LYS 2 HG2 -0.05 0.03 -0.04 -0.04 1.46 1.37 1cirA3 LYS 2 HG3 0.08 0.05 0.03 -0.04 1.46 1.57 1cirA3 LYS 2 HD2 0.24 -0.02 0.01 -0.04 1.69 1.88 1cirA3 LYS 2 HD3 0.05 -0.05 0.02 -0.04 1.68 1.67 1cirA3 LYS 2 HE2 0.13 0.00 -0.01 -0.04 2.99 3.07 1cirA3 LYS 2 HE3 0.18 0.05 -0.00 -0.04 2.99 3.17 1cirA3 THR 3 H -0.45 0.41 0.00 -0.55 8.28 7.69 1cirA3 THR 3 HA -0.92 0.26 0.72 -0.75 4.39 3.70 1cirA3 THR 3 HB -0.25 0.02 0.08 -0.04 4.32 4.13 1cirA3 THR 3 HG23 -0.18 0.01 -0.27 -0.04 1.22 0.75 1cirA3 GLU 4 H -1.00 -0.08 -0.12 -0.55 8.60 6.85 1cirA3 GLU 4 HA -0.28 0.28 0.91 -0.75 4.29 4.44 1cirA3 GLU 4 HB2 -0.23 -0.13 0.16 -0.04 2.09 1.85 1cirA3 GLU 4 HB3 -0.10 0.01 -0.00 -0.04 1.99 1.86 1cirA3 GLU 4 HG2 -0.11 0.02 -0.04 -0.04 2.34 2.17 1cirA3 GLU 4 HG3 -0.24 0.16 -0.46 -0.04 2.34 1.76 1cirA3 TRP 5 H -0.37 0.01 0.13 -0.55 7.97 7.19 1cirA3 TRP 5 HA 0.00 -0.02 0.31 -0.75 4.62 4.16 1cirA3 TRP 5 HB2 0.00 0.35 0.28 -0.04 3.23 3.82 1cirA3 TRP 5 HB3 0.00 -0.08 0.15 -0.04 3.23 3.27 1cirA3 TRP 5 HD1 0.00 -0.05 -0.05 -0.04 7.22 7.08 1cirA3 TRP 5 HE1 0.00 0.03 -0.06 -0.04 10.20 10.13 1cirA3 TRP 5 HE3 0.00 0.22 -0.22 -0.04 7.59 7.56 1cirA3 TRP 5 HZ2 0.00 0.12 0.01 -0.04 7.44 7.53 1cirA3 TRP 5 HZ3 0.00 -0.01 -0.13 -0.04 7.13 6.95 1cirA3 TRP 5 HH2 0.00 0.02 -0.09 -0.04 7.19 7.08 1cirA3 PRO 6 HA 0.08 0.19 0.40 -0.51 4.44 4.60 1cirA3 PRO 6 HB2 0.02 0.07 -0.02 -0.04 2.28 2.31 1cirA3 PRO 6 HB3 0.02 0.09 0.04 -0.04 2.02 2.13 1cirA3 PRO 6 HG2 -0.00 0.06 0.06 -0.04 2.03 2.11 1cirA3 PRO 6 HG3 -0.03 0.10 0.04 -0.04 2.03 2.10 1cirA3 PRO 6 HD2 -0.01 0.07 0.22 -0.04 3.68 3.91 1cirA3 PRO 6 HD3 -0.06 0.01 -0.01 -0.04 3.65 3.55 1cirA3 GLU 7 H 0.07 0.10 -0.14 -0.55 8.60 8.08 1cirA3 GLU 7 HA 0.04 0.13 0.37 -0.75 4.29 4.07 1cirA3 GLU 7 HB2 0.04 -0.05 0.08 -0.04 2.09 2.12 1cirA3 GLU 7 HB3 0.06 0.04 -0.12 -0.04 1.99 1.93 1cirA3 GLU 7 HG2 0.03 0.03 0.07 -0.04 2.34 2.42 1cirA3 GLU 7 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 1cirA3 LEU 8 H 0.13 0.10 -0.92 -0.55 8.37 7.13 1cirA3 LEU 8 HA 0.06 0.06 0.28 -0.75 4.35 4.00 1cirA3 LEU 8 HB2 0.06 -0.07 0.04 -0.04 1.64 1.63 1cirA3 LEU 8 HB3 0.20 0.12 0.11 -0.04 1.64 2.04 1cirA3 LEU 8 HG 0.02 -0.20 -0.31 -0.04 1.64 1.11 1cirA3 LEU 8 HD13 -0.02 0.01 -0.00 -0.04 0.93 0.88 1cirA3 LEU 8 HD23 0.09 -0.07 -0.12 -0.04 0.89 0.75 1cirA3 VAL 9 H 0.06 0.30 -0.53 -0.55 8.24 7.53 1cirA3 VAL 9 HA 0.03 -0.08 0.28 -0.75 4.13 3.62 1cirA3 VAL 9 HB 0.03 0.18 0.10 -0.04 2.12 2.39 1cirA3 VAL 9 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.77 1cirA3 VAL 9 HG23 0.04 -0.00 0.09 -0.04 0.95 1.04 1cirA3 GLY 10 H 0.02 0.08 0.11 -0.55 8.43 8.09 1cirA3 GLY 10 HA2 0.01 -0.04 0.42 -0.51 4.01 3.89 1cirA3 GLY 10 HA3 0.01 0.17 0.59 -0.51 4.01 4.27 1cirA3 LYS 11 H 0.01 0.63 -0.64 -0.55 8.42 7.88 1cirA3 LYS 11 HA 0.00 0.01 0.67 -0.75 4.32 4.25 1cirA3 LYS 11 HB2 0.01 0.02 -0.27 -0.04 1.87 1.58 1cirA3 LYS 11 HB3 0.01 -0.01 0.21 -0.04 1.79 1.96 1cirA3 LYS 11 HG2 0.00 -0.04 0.04 -0.04 1.46 1.42 1cirA3 LYS 11 HG3 -0.00 -0.10 0.11 -0.04 1.46 1.43 1cirA3 LYS 11 HD2 0.00 -0.06 0.05 -0.04 1.69 1.64 1cirA3 LYS 11 HD3 0.00 0.26 0.08 -0.04 1.68 1.97 1cirA3 LYS 11 HE2 0.01 0.02 -0.07 -0.04 2.99 2.91 1cirA3 LYS 11 HE3 0.00 -0.03 0.00 -0.04 2.99 2.92 1cirA3 SER 12 H -0.01 0.13 -0.04 -0.55 8.46 7.99 1cirA3 SER 12 HA -0.01 0.09 0.63 -0.75 4.49 4.44 1cirA3 SER 12 HB2 0.01 0.26 0.01 -0.04 3.95 4.19 1cirA3 SER 12 HB3 -0.02 -0.06 0.18 -0.04 3.93 3.99 1cirA3 VAL 13 H -0.02 0.17 0.04 -0.55 8.24 7.88 1cirA3 VAL 13 HA -0.05 0.21 0.57 -0.75 4.13 4.10 1cirA3 VAL 13 HB -0.03 -0.13 0.22 -0.04 2.12 2.14 1cirA3 VAL 13 HG13 -0.03 0.03 -0.04 -0.04 0.97 0.88 1cirA3 VAL 13 HG23 -0.02 -0.00 0.03 -0.04 0.95 0.92 1cirA3 GLU 14 H -0.03 0.16 0.09 -0.55 8.60 8.27 1cirA3 GLU 14 HA -0.04 0.11 0.36 -0.75 4.29 3.97 1cirA3 GLU 14 HB2 -0.02 0.08 0.01 -0.04 2.09 2.12 1cirA3 GLU 14 HB3 -0.02 0.04 0.11 -0.04 1.99 2.08 1cirA3 GLU 14 HG2 -0.02 -0.12 0.09 -0.04 2.34 2.25 1cirA3 GLU 14 HG3 -0.02 0.06 -0.09 -0.04 2.34 2.25 1cirA3 GLU 15 H -0.03 -0.01 -0.47 -0.55 8.60 7.54 1cirA3 GLU 15 HA -0.02 0.06 0.39 -0.75 4.29 3.97 1cirA3 GLU 15 HB2 -0.01 -0.05 0.03 -0.04 2.09 2.01 1cirA3 GLU 15 HB3 -0.01 0.10 -0.09 -0.04 1.99 1.95 1cirA3 GLU 15 HG2 0.01 -0.02 0.06 -0.04 2.34 2.35 1cirA3 GLU 15 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 1cirA3 ALA 16 H -0.08 0.04 -0.81 -0.55 8.40 7.00 1cirA3 ALA 16 HA -0.27 -0.03 0.39 -0.75 4.34 3.69 1cirA3 ALA 16 HB3 -0.18 -0.00 0.24 -0.04 1.41 1.43 1cirA3 LYS 17 H -0.13 0.39 0.04 -0.55 8.42 8.17 1cirA3 LYS 17 HA -0.16 0.02 0.31 -0.75 4.32 3.73 1cirA3 LYS 17 HB2 -0.08 -0.03 0.10 -0.04 1.87 1.81 1cirA3 LYS 17 HB3 -0.07 0.03 -0.02 -0.04 1.79 1.69 1cirA3 LYS 17 HG2 -0.09 0.07 0.08 -0.04 1.46 1.48 1cirA3 LYS 17 HG3 -0.06 -0.05 0.03 -0.04 1.46 1.35 1cirA3 LYS 17 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.58 1cirA3 LYS 17 HD3 -0.06 0.07 -0.15 -0.04 1.68 1.49 1cirA3 LYS 17 HE2 -0.05 0.03 0.13 -0.04 2.99 3.06 1cirA3 LYS 17 HE3 -0.09 -0.03 0.19 -0.04 2.99 3.02 1cirA3 LYS 18 H -0.08 0.24 -0.75 -0.55 8.42 7.28 1cirA3 LYS 18 HA -0.04 -0.01 0.33 -0.75 4.32 3.85 1cirA3 LYS 18 HB2 -0.03 0.03 0.11 -0.04 1.87 1.94 1cirA3 LYS 18 HB3 -0.04 -0.10 0.33 -0.04 1.79 1.94 1cirA3 LYS 18 HG2 -0.00 -0.04 0.01 -0.04 1.46 1.38 1cirA3 LYS 18 HG3 -0.01 0.01 -0.10 -0.04 1.46 1.32 1cirA3 LYS 18 HD2 -0.01 -0.06 -0.08 -0.04 1.69 1.50 1cirA3 LYS 18 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 1cirA3 LYS 18 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 1cirA3 LYS 18 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.93 1cirA3 VAL 19 H -0.03 0.25 0.17 -0.55 8.24 8.09 1cirA3 VAL 19 HA 0.04 -0.02 0.35 -0.75 4.13 3.74 1cirA3 VAL 19 HB 0.06 0.03 0.11 -0.04 2.12 2.27 1cirA3 VAL 19 HG13 0.15 -0.02 0.02 -0.04 0.97 1.07 1cirA3 VAL 19 HG23 0.03 0.02 0.13 -0.04 0.95 1.09 1cirA3 ILE 20 H -0.18 0.45 -0.18 -0.55 8.25 7.80 1cirA3 ILE 20 HA 0.10 -0.06 0.38 -0.75 4.18 3.85 1cirA3 ILE 20 HB -0.36 0.10 -0.03 -0.04 1.89 1.55 1cirA3 ILE 20 HG12 -2.84 -0.04 -0.07 -0.04 1.49 -1.50 1cirA3 ILE 20 HG13 -0.89 -0.07 0.10 -0.04 1.21 0.30 1cirA3 ILE 20 HG23 -0.51 -0.02 -0.30 -0.04 0.93 0.06 1cirA3 ILE 20 HD13 -0.71 -0.06 -0.25 -0.04 0.88 -0.18 1cirA3 LEU 21 H -0.08 0.46 -0.23 -0.55 8.37 7.97 1cirA3 LEU 21 HA -0.02 -0.18 0.29 -0.75 4.35 3.68 1cirA3 LEU 21 HB2 -0.04 0.32 0.32 -0.04 1.64 2.20 1cirA3 LEU 21 HB3 -0.01 -0.01 0.05 -0.04 1.64 1.63 1cirA3 LEU 21 HG -0.01 -0.07 0.10 -0.04 1.64 1.62 1cirA3 LEU 21 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.88 1cirA3 LEU 21 HD23 0.00 -0.02 -0.10 -0.04 0.89 0.73 1cirA3 GLN 22 H 0.05 0.34 -0.67 -0.55 8.47 7.64 1cirA3 GLN 22 HA 0.05 0.05 0.83 -0.75 4.36 4.54 1cirA3 GLN 22 HB2 0.03 -0.11 -0.16 -0.04 2.15 1.87 1cirA3 GLN 22 HB3 0.04 -0.08 -0.00 -0.04 2.02 1.93 1cirA3 GLN 22 HG2 0.03 0.33 0.26 -0.04 2.40 2.98 1cirA3 GLN 22 HG3 0.03 0.01 0.12 -0.04 2.39 2.50 1cirA3 GLN 22 HE21 0.02 0.02 -0.07 -0.04 6.97 6.90 1cirA3 GLN 22 HE22 0.01 -0.09 -0.02 -0.04 7.69 7.55 1cirA3 ASP 23 H 0.16 0.41 0.23 -0.55 8.40 8.66 1cirA3 ASP 23 HA 0.13 -0.10 0.41 -0.75 4.63 4.31 1cirA3 ASP 23 HB2 0.61 0.09 0.18 -0.04 2.71 3.54 1cirA3 ASP 23 HB3 0.25 -0.03 0.19 -0.04 2.70 3.07 1cirA3 LYS 24 H 0.05 -0.13 0.20 -0.55 8.42 7.98 1cirA3 LYS 24 HA 0.01 -0.08 0.32 -0.75 4.32 3.82 1cirA3 LYS 24 HB2 0.08 0.21 0.18 -0.04 1.87 2.30 1cirA3 LYS 24 HB3 0.02 -0.08 0.12 -0.04 1.79 1.80 1cirA3 LYS 24 HG2 -0.05 -0.16 -0.36 -0.04 1.46 0.85 1cirA3 LYS 24 HG3 0.08 0.11 -0.78 -0.04 1.46 0.83 1cirA3 LYS 24 HD2 -0.15 -0.08 -0.14 -0.04 1.69 1.28 1cirA3 LYS 24 HD3 0.06 0.05 -0.09 -0.04 1.68 1.65 1cirA3 LYS 24 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1cirA3 LYS 24 HE3 -0.05 -0.03 -0.06 -0.04 2.99 2.81 1cirA3 PRO 25 HA 0.02 0.07 0.52 -0.51 4.44 4.54 1cirA3 PRO 25 HB2 0.02 0.05 0.06 -0.04 2.28 2.36 1cirA3 PRO 25 HB3 0.02 -0.02 0.10 -0.04 2.02 2.07 1cirA3 PRO 25 HG2 0.03 -0.01 0.08 -0.04 2.03 2.09 1cirA3 PRO 25 HG3 0.02 0.01 0.08 -0.04 2.03 2.10 1cirA3 PRO 25 HD2 0.04 0.16 0.18 -0.04 3.68 4.02 1cirA3 PRO 25 HD3 0.02 0.04 0.17 -0.04 3.65 3.85 1cirA3 GLU 26 H 0.04 0.02 -0.07 -0.55 8.60 8.05 1cirA3 GLU 26 HA 0.05 0.25 0.54 -0.75 4.29 4.37 1cirA3 GLU 26 HB2 0.02 -0.13 0.14 -0.04 2.09 2.08 1cirA3 GLU 26 HB3 0.02 0.05 0.18 -0.04 1.99 2.20 1cirA3 GLU 26 HG2 0.02 0.29 0.06 -0.04 2.34 2.67 1cirA3 GLU 26 HG3 0.02 -0.25 -0.80 -0.04 2.34 1.27 1cirA3 ALA 27 H 0.10 0.45 -0.14 -0.55 8.40 8.26 1cirA3 ALA 27 HA 0.07 -0.03 0.71 -0.75 4.34 4.34 1cirA3 ALA 27 HB3 0.19 0.03 0.04 -0.04 1.41 1.62 1cirA3 GLN 28 H 0.03 0.04 0.15 -0.55 8.47 8.14 1cirA3 GLN 28 HA -0.03 0.17 0.49 -0.75 4.36 4.24 1cirA3 GLN 28 HB2 0.00 0.01 0.11 -0.04 2.15 2.23 1cirA3 GLN 28 HB3 -0.02 -0.05 -0.04 -0.04 2.02 1.88 1cirA3 GLN 28 HG2 -0.03 -0.05 0.09 -0.04 2.40 2.37 1cirA3 GLN 28 HG3 -0.02 0.10 0.10 -0.04 2.39 2.53 1cirA3 GLN 28 HE21 0.00 0.20 0.01 -0.04 6.97 7.14 1cirA3 GLN 28 HE22 0.00 -0.07 0.02 -0.04 7.69 7.60 1cirA3 ILE 29 H -0.08 0.20 0.13 -0.55 8.25 7.96 1cirA3 ILE 29 HA -0.08 0.15 0.73 -0.75 4.18 4.22 1cirA3 ILE 29 HB -0.34 0.13 -0.29 -0.04 1.89 1.35 1cirA3 ILE 29 HG12 -0.16 -0.05 -0.34 -0.04 1.49 0.90 1cirA3 ILE 29 HG13 -0.13 -0.09 0.06 -0.04 1.21 1.01 1cirA3 ILE 29 HG23 -0.21 -0.00 -0.13 -0.04 0.93 0.54 1cirA3 ILE 29 HD13 -0.37 -0.00 -0.10 -0.04 0.88 0.36 1cirA3 ILE 30 H -0.06 0.19 0.10 -0.55 8.25 7.93 1cirA3 ILE 30 HA -0.04 0.13 0.82 -0.75 4.18 4.33 1cirA3 ILE 30 HB -0.02 -0.00 0.10 -0.04 1.89 1.92 1cirA3 ILE 30 HG12 -0.02 0.02 -0.03 -0.04 1.49 1.42 1cirA3 ILE 30 HG13 -0.02 -0.03 -0.17 -0.04 1.21 0.95 1cirA3 ILE 30 HG23 -0.02 0.02 -0.25 -0.04 0.93 0.64 1cirA3 ILE 30 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.78 1cirA3 VAL 31 H -0.04 0.17 0.13 -0.55 8.24 7.95 1cirA3 VAL 31 HA -0.05 0.18 0.92 -0.75 4.13 4.43 1cirA3 VAL 31 HB -0.04 -0.01 0.09 -0.04 2.12 2.12 1cirA3 VAL 31 HG13 -0.04 -0.01 -0.01 -0.04 0.97 0.86 1cirA3 VAL 31 HG23 -0.07 0.02 -0.11 -0.04 0.95 0.75 1cirA3 LEU 32 H -0.03 0.24 0.20 -0.55 8.37 8.23 1cirA3 LEU 32 HA -0.02 0.19 0.76 -0.75 4.35 4.53 1cirA3 LEU 32 HB2 -0.01 0.03 0.02 -0.04 1.64 1.64 1cirA3 LEU 32 HB3 -0.01 0.05 -0.26 -0.04 1.64 1.38 1cirA3 LEU 32 HG -0.01 -0.12 -0.02 -0.04 1.64 1.44 1cirA3 LEU 32 HD13 -0.01 0.02 -0.10 -0.04 0.93 0.80 1cirA3 LEU 32 HD23 -0.01 0.03 -0.10 -0.04 0.89 0.76 1cirA3 PRO 33 HA -0.01 0.14 0.46 -0.51 4.44 4.52 1cirA3 PRO 33 HB2 -0.01 -0.02 0.19 -0.04 2.28 2.40 1cirA3 PRO 33 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 1cirA3 PRO 33 HG2 -0.01 -0.16 0.01 -0.04 2.03 1.83 1cirA3 PRO 33 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 1cirA3 PRO 33 HD2 -0.01 0.18 0.11 -0.04 3.68 3.92 1cirA3 PRO 33 HD3 -0.01 0.19 0.18 -0.04 3.65 3.97 1cirA3 VAL 34 H -0.01 0.11 -0.90 -0.55 8.24 6.89 1cirA3 VAL 34 HA -0.00 0.06 0.28 -0.75 4.13 3.71 1cirA3 VAL 34 HB -0.00 0.01 0.51 -0.04 2.12 2.59 1cirA3 VAL 34 HG13 0.00 -0.00 -0.04 -0.04 0.97 0.89 1cirA3 VAL 34 HG23 -0.00 0.02 -0.28 -0.04 0.95 0.64 1cirA3 GLY 35 H -0.00 0.47 -0.03 -0.55 8.43 8.32 1cirA3 GLY 35 HA2 -0.00 0.04 0.30 -0.51 4.01 3.84 1cirA3 GLY 35 HA3 -0.00 -0.04 0.27 -0.51 4.01 3.73 1cirA3 THR 36 H -0.00 0.00 -0.21 -0.55 8.28 7.52 1cirA3 THR 36 HA -0.00 -0.09 0.33 -0.75 4.39 3.87 1cirA3 THR 36 HB -0.01 -0.03 -0.01 -0.04 4.32 4.24 1cirA3 THR 36 HG23 -0.00 0.02 -0.12 -0.04 1.22 1.07 1cirA3 ILE 37 H -0.00 -0.02 0.19 -0.55 8.25 7.86 1cirA3 ILE 37 HA -0.00 0.24 0.87 -0.75 4.18 4.53 1cirA3 ILE 37 HB 0.00 -0.11 0.06 -0.04 1.89 1.81 1cirA3 ILE 37 HG12 0.00 0.26 -0.23 -0.04 1.49 1.48 1cirA3 ILE 37 HG13 -0.00 -0.03 -0.00 -0.04 1.21 1.14 1cirA3 ILE 37 HG23 0.00 -0.01 0.14 -0.04 0.93 1.01 1cirA3 ILE 37 HD13 0.00 -0.05 0.01 -0.04 0.88 0.80 1cirA3 VAL 38 H -0.00 -0.10 -0.01 -0.55 8.24 7.58 1cirA3 VAL 38 HA -0.00 0.02 0.34 -0.75 4.13 3.73 1cirA3 VAL 38 HB -0.00 -0.10 0.14 -0.04 2.12 2.11 1cirA3 VAL 38 HG13 -0.00 -0.04 0.07 -0.04 0.97 0.96 1cirA3 VAL 38 HG23 -0.00 0.02 -0.15 -0.04 0.95 0.78 1cirA3 THR 39 H -0.00 -0.01 0.05 -0.55 8.28 7.77 1cirA3 THR 39 HA -0.00 0.15 0.21 -0.75 4.39 4.00 1cirA3 THR 39 HB -0.00 0.04 0.06 -0.04 4.32 4.38 1cirA3 THR 39 HG23 -0.00 0.00 0.04 -0.04 1.22 1.22