============================================================================= 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 -4.953 3.488 -2.027 -99.200 -91.000 TRP6 5 1.020 -5.135 1.151 -2.533 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cirA12 MET 1 HA -0.10 0.01 0.22 -0.75 4.52 3.90 1cirA12 MET 1 HB2 -0.13 -0.03 0.08 -0.04 2.15 2.03 1cirA12 MET 1 HB3 -0.15 -0.04 -0.01 -0.04 2.03 1.80 1cirA12 MET 1 HG2 -0.07 0.03 0.02 -0.04 2.63 2.57 1cirA12 MET 1 HG3 -0.06 0.04 0.06 -0.04 2.56 2.55 1cirA12 MET 1 HE3 -0.06 0.00 0.01 -0.04 2.10 2.01 1cirA12 LYS 2 H -0.16 0.24 0.03 -0.55 8.42 7.97 1cirA12 LYS 2 HA -0.36 0.05 0.70 -0.75 4.32 3.95 1cirA12 LYS 2 HB2 -0.05 0.05 0.11 -0.04 1.87 1.93 1cirA12 LYS 2 HB3 -0.07 0.07 0.14 -0.04 1.79 1.89 1cirA12 LYS 2 HG2 0.41 0.06 0.03 -0.04 1.46 1.92 1cirA12 LYS 2 HG3 -0.07 -0.11 0.10 -0.04 1.46 1.34 1cirA12 LYS 2 HD2 0.18 -0.02 -0.01 -0.04 1.69 1.79 1cirA12 LYS 2 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 1cirA12 LYS 2 HE2 0.10 0.08 0.03 -0.04 2.99 3.16 1cirA12 LYS 2 HE3 0.08 -0.01 -0.00 -0.04 2.99 3.02 1cirA12 THR 3 H -0.46 0.21 -0.72 -0.55 8.28 6.77 1cirA12 THR 3 HA -1.10 0.17 0.59 -0.75 4.39 3.29 1cirA12 THR 3 HB -0.31 0.04 0.02 -0.04 4.32 4.03 1cirA12 THR 3 HG23 -0.21 -0.01 -0.07 -0.04 1.22 0.89 1cirA12 GLU 4 H -0.55 0.06 -0.07 -0.55 8.60 7.49 1cirA12 GLU 4 HA -0.10 0.22 0.75 -0.75 4.29 4.41 1cirA12 GLU 4 HB2 -0.15 0.01 0.10 -0.04 2.09 2.02 1cirA12 GLU 4 HB3 -0.03 -0.01 -0.05 -0.04 1.99 1.86 1cirA12 GLU 4 HG2 -0.04 0.00 -0.01 -0.04 2.34 2.25 1cirA12 GLU 4 HG3 -0.09 0.08 -0.09 -0.04 2.34 2.20 1cirA12 TRP 5 H -0.48 -0.03 -0.08 -0.55 7.97 6.84 1cirA12 TRP 5 HA 0.00 -0.00 0.28 -0.75 4.62 4.14 1cirA12 TRP 5 HB2 0.00 0.25 -0.14 -0.04 3.23 3.30 1cirA12 TRP 5 HB3 0.00 -0.08 0.10 -0.04 3.23 3.20 1cirA12 TRP 5 HD1 0.00 -0.07 -0.02 -0.04 7.22 7.09 1cirA12 TRP 5 HE1 0.00 -0.02 -0.13 -0.04 10.20 10.00 1cirA12 TRP 5 HE3 0.00 0.05 -0.39 -0.04 7.59 7.21 1cirA12 TRP 5 HZ2 0.00 -0.01 0.12 -0.04 7.44 7.51 1cirA12 TRP 5 HZ3 0.00 -0.04 -0.04 -0.04 7.13 7.01 1cirA12 TRP 5 HH2 0.00 -0.05 -0.00 -0.04 7.19 7.10 1cirA12 PRO 6 HA 0.08 0.19 0.40 -0.51 4.44 4.60 1cirA12 PRO 6 HB2 0.02 0.06 -0.03 -0.04 2.28 2.28 1cirA12 PRO 6 HB3 0.02 0.07 0.03 -0.04 2.02 2.10 1cirA12 PRO 6 HG2 -0.01 0.06 0.06 -0.04 2.03 2.10 1cirA12 PRO 6 HG3 -0.03 0.08 0.03 -0.04 2.03 2.07 1cirA12 PRO 6 HD2 -0.02 0.12 0.16 -0.04 3.68 3.89 1cirA12 PRO 6 HD3 -0.06 -0.08 -0.16 -0.04 3.65 3.30 1cirA12 GLU 7 H 0.05 0.15 -0.11 -0.55 8.60 8.15 1cirA12 GLU 7 HA 0.04 0.12 0.40 -0.75 4.29 4.09 1cirA12 GLU 7 HB2 0.04 -0.04 0.05 -0.04 2.09 2.11 1cirA12 GLU 7 HB3 0.05 0.04 -0.05 -0.04 1.99 1.99 1cirA12 GLU 7 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 1cirA12 GLU 7 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 1cirA12 LEU 8 H 0.13 0.07 -1.12 -0.55 8.37 6.91 1cirA12 LEU 8 HA 0.07 0.07 0.45 -0.75 4.35 4.19 1cirA12 LEU 8 HB2 0.21 -0.11 -0.01 -0.04 1.64 1.70 1cirA12 LEU 8 HB3 0.16 0.34 0.03 -0.04 1.64 2.14 1cirA12 LEU 8 HG 0.02 -0.09 0.04 -0.04 1.64 1.56 1cirA12 LEU 8 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 1cirA12 LEU 8 HD23 -0.10 0.01 -0.10 -0.04 0.89 0.65 1cirA12 VAL 9 H 0.06 0.35 -0.54 -0.55 8.24 7.56 1cirA12 VAL 9 HA 0.03 -0.04 0.35 -0.75 4.13 3.73 1cirA12 VAL 9 HB 0.03 0.09 0.07 -0.04 2.12 2.27 1cirA12 VAL 9 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 1cirA12 VAL 9 HG23 0.04 0.01 0.11 -0.04 0.95 1.07 1cirA12 GLY 10 H 0.02 0.09 0.15 -0.55 8.43 8.14 1cirA12 GLY 10 HA2 0.01 -0.03 0.37 -0.51 4.01 3.85 1cirA12 GLY 10 HA3 0.01 0.05 0.39 -0.51 4.01 3.95 1cirA12 LYS 11 H 0.01 0.22 -0.64 -0.55 8.42 7.46 1cirA12 LYS 11 HA 0.01 0.13 0.67 -0.75 4.32 4.37 1cirA12 LYS 11 HB2 0.02 0.27 0.06 -0.04 1.87 2.18 1cirA12 LYS 11 HB3 0.00 -0.10 0.19 -0.04 1.79 1.84 1cirA12 LYS 11 HG2 0.01 -0.10 0.11 -0.04 1.46 1.43 1cirA12 LYS 11 HG3 0.00 -0.04 0.13 -0.04 1.46 1.51 1cirA12 LYS 11 HD2 0.01 0.02 -0.00 -0.04 1.69 1.67 1cirA12 LYS 11 HD3 0.03 0.17 -0.01 -0.04 1.68 1.83 1cirA12 LYS 11 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 1cirA12 LYS 11 HE3 0.01 -0.07 0.02 -0.04 2.99 2.91 1cirA12 SER 12 H -0.01 0.15 0.17 -0.55 8.46 8.23 1cirA12 SER 12 HA -0.02 0.23 0.67 -0.75 4.49 4.62 1cirA12 SER 12 HB2 -0.01 -0.07 0.00 -0.04 3.95 3.83 1cirA12 SER 12 HB3 -0.02 -0.10 0.12 -0.04 3.93 3.89 1cirA12 VAL 13 H -0.03 0.25 0.14 -0.55 8.24 8.04 1cirA12 VAL 13 HA -0.07 0.05 0.38 -0.75 4.13 3.73 1cirA12 VAL 13 HB -0.04 0.00 0.09 -0.04 2.12 2.14 1cirA12 VAL 13 HG13 -0.06 -0.02 0.02 -0.04 0.97 0.87 1cirA12 VAL 13 HG23 -0.04 0.03 0.06 -0.04 0.95 0.96 1cirA12 GLU 14 H -0.03 0.04 -0.40 -0.55 8.60 7.66 1cirA12 GLU 14 HA -0.03 0.09 0.30 -0.75 4.29 3.89 1cirA12 GLU 14 HB2 -0.02 -0.08 0.09 -0.04 2.09 2.05 1cirA12 GLU 14 HB3 -0.02 0.09 0.02 -0.04 1.99 2.04 1cirA12 GLU 14 HG2 -0.02 0.06 0.02 -0.04 2.34 2.36 1cirA12 GLU 14 HG3 -0.02 -0.06 0.03 -0.04 2.34 2.25 1cirA12 GLU 15 H -0.02 0.09 -0.01 -0.55 8.60 8.10 1cirA12 GLU 15 HA -0.01 0.03 0.39 -0.75 4.29 3.94 1cirA12 GLU 15 HB2 -0.01 -0.06 0.16 -0.04 2.09 2.14 1cirA12 GLU 15 HB3 0.01 0.05 -0.01 -0.04 1.99 2.00 1cirA12 GLU 15 HG2 0.01 0.00 0.07 -0.04 2.34 2.38 1cirA12 GLU 15 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 1cirA12 ALA 16 H -0.08 0.30 -0.57 -0.55 8.40 7.51 1cirA12 ALA 16 HA -0.29 0.03 0.35 -0.75 4.34 3.69 1cirA12 ALA 16 HB3 -0.16 -0.00 0.06 -0.04 1.41 1.27 1cirA12 LYS 17 H -0.14 0.25 0.18 -0.55 8.42 8.16 1cirA12 LYS 17 HA -0.17 -0.03 0.34 -0.75 4.32 3.70 1cirA12 LYS 17 HB2 -0.08 0.04 0.15 -0.04 1.87 1.94 1cirA12 LYS 17 HB3 -0.07 0.02 -0.02 -0.04 1.79 1.68 1cirA12 LYS 17 HG2 -0.12 -0.01 0.09 -0.04 1.46 1.38 1cirA12 LYS 17 HG3 -0.07 -0.06 0.08 -0.04 1.46 1.37 1cirA12 LYS 17 HD2 -0.07 -0.01 0.13 -0.04 1.69 1.70 1cirA12 LYS 17 HD3 -0.06 0.09 0.14 -0.04 1.68 1.80 1cirA12 LYS 17 HE2 -0.05 0.01 0.00 -0.04 2.99 2.91 1cirA12 LYS 17 HE3 -0.04 0.01 0.03 -0.04 2.99 2.95 1cirA12 LYS 18 H -0.09 0.39 -0.73 -0.55 8.42 7.44 1cirA12 LYS 18 HA -0.03 -0.04 0.31 -0.75 4.32 3.81 1cirA12 LYS 18 HB2 -0.03 0.02 0.03 -0.04 1.87 1.85 1cirA12 LYS 18 HB3 -0.03 -0.07 0.25 -0.04 1.79 1.89 1cirA12 LYS 18 HG2 0.00 -0.09 -0.04 -0.04 1.46 1.30 1cirA12 LYS 18 HG3 0.01 0.09 -0.32 -0.04 1.46 1.19 1cirA12 LYS 18 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 1cirA12 LYS 18 HD3 -0.00 -0.06 -0.06 -0.04 1.68 1.52 1cirA12 LYS 18 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.86 1cirA12 LYS 18 HE3 0.00 0.07 -0.15 -0.04 2.99 2.87 1cirA12 VAL 19 H -0.02 0.39 0.16 -0.55 8.24 8.22 1cirA12 VAL 19 HA 0.07 0.05 0.36 -0.75 4.13 3.86 1cirA12 VAL 19 HB 0.20 0.01 0.08 -0.04 2.12 2.37 1cirA12 VAL 19 HG13 0.18 -0.01 0.02 -0.04 0.97 1.12 1cirA12 VAL 19 HG23 0.06 0.03 0.13 -0.04 0.95 1.13 1cirA12 ILE 20 H -0.21 0.53 -0.09 -0.55 8.25 7.93 1cirA12 ILE 20 HA 0.09 -0.05 0.34 -0.75 4.18 3.81 1cirA12 ILE 20 HB -0.43 0.00 -0.10 -0.04 1.89 1.32 1cirA12 ILE 20 HG12 -3.41 -0.03 -0.06 -0.04 1.49 -2.05 1cirA12 ILE 20 HG13 -0.99 0.09 0.12 -0.04 1.21 0.40 1cirA12 ILE 20 HG23 -0.68 -0.04 -0.29 -0.04 0.93 -0.13 1cirA12 ILE 20 HD13 -0.69 -0.07 -0.21 -0.04 0.88 -0.13 1cirA12 LEU 21 H -0.10 0.41 -0.23 -0.55 8.37 7.90 1cirA12 LEU 21 HA -0.02 -0.14 0.29 -0.75 4.35 3.73 1cirA12 LEU 21 HB2 -0.04 -0.05 0.21 -0.04 1.64 1.72 1cirA12 LEU 21 HB3 -0.01 0.24 0.11 -0.04 1.64 1.94 1cirA12 LEU 21 HG 0.01 -0.04 -0.03 -0.04 1.64 1.54 1cirA12 LEU 21 HD13 -0.01 -0.05 0.03 -0.04 0.93 0.86 1cirA12 LEU 21 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 1cirA12 GLN 22 H 0.08 0.37 -1.02 -0.55 8.47 7.35 1cirA12 GLN 22 HA 0.08 -0.12 0.50 -0.75 4.36 4.07 1cirA12 GLN 22 HB2 0.04 -0.06 -0.19 -0.04 2.15 1.90 1cirA12 GLN 22 HB3 0.05 -0.01 0.12 -0.04 2.02 2.13 1cirA12 GLN 22 HG2 0.04 0.32 0.11 -0.04 2.40 2.83 1cirA12 GLN 22 HG3 0.04 0.07 0.11 -0.04 2.39 2.56 1cirA12 GLN 22 HE21 0.02 0.09 0.05 -0.04 6.97 7.10 1cirA12 GLN 22 HE22 0.02 -0.10 0.01 -0.04 7.69 7.58 1cirA12 ASP 23 H 0.27 0.45 0.11 -0.55 8.40 8.69 1cirA12 ASP 23 HA 0.23 0.03 0.38 -0.75 4.63 4.51 1cirA12 ASP 23 HB2 0.73 0.09 0.09 -0.04 2.71 3.58 1cirA12 ASP 23 HB3 0.34 -0.13 0.17 -0.04 2.70 3.04 1cirA12 LYS 24 H 0.08 -0.03 -0.14 -0.55 8.42 7.78 1cirA12 LYS 24 HA 0.02 0.27 0.99 -0.75 4.32 4.84 1cirA12 LYS 24 HB2 -0.00 -0.00 0.07 -0.04 1.87 1.90 1cirA12 LYS 24 HB3 -0.02 -0.01 0.04 -0.04 1.79 1.76 1cirA12 LYS 24 HG2 -0.07 -0.03 -0.08 -0.04 1.46 1.23 1cirA12 LYS 24 HG3 -0.06 -0.04 -0.43 -0.04 1.46 0.88 1cirA12 LYS 24 HD2 -0.12 0.01 -0.05 -0.04 1.69 1.49 1cirA12 LYS 24 HD3 0.02 0.00 0.09 -0.04 1.68 1.75 1cirA12 LYS 24 HE2 -0.01 0.02 0.03 -0.04 2.99 2.98 1cirA12 LYS 24 HE3 -0.06 -0.02 -0.01 -0.04 2.99 2.86 1cirA12 PRO 25 HA 0.02 0.18 0.62 -0.51 4.44 4.75 1cirA12 PRO 25 HB2 0.03 0.07 0.10 -0.04 2.28 2.44 1cirA12 PRO 25 HB3 0.02 0.04 0.07 -0.04 2.02 2.11 1cirA12 PRO 25 HG2 0.04 -0.02 0.06 -0.04 2.03 2.08 1cirA12 PRO 25 HG3 0.02 0.07 0.06 -0.04 2.03 2.14 1cirA12 PRO 25 HD2 0.06 -0.02 0.11 -0.04 3.68 3.79 1cirA12 PRO 25 HD3 0.02 0.12 0.17 -0.04 3.65 3.91 1cirA12 GLU 26 H 0.05 0.06 -0.01 -0.55 8.60 8.14 1cirA12 GLU 26 HA 0.05 0.29 0.61 -0.75 4.29 4.48 1cirA12 GLU 26 HB2 0.03 -0.10 0.18 -0.04 2.09 2.16 1cirA12 GLU 26 HB3 0.03 0.06 0.16 -0.04 1.99 2.20 1cirA12 GLU 26 HG2 0.03 0.36 -0.15 -0.04 2.34 2.53 1cirA12 GLU 26 HG3 0.03 -0.26 -0.73 -0.04 2.34 1.34 1cirA12 ALA 27 H 0.12 0.04 -0.03 -0.55 8.40 7.99 1cirA12 ALA 27 HA 0.08 0.03 0.76 -0.75 4.34 4.46 1cirA12 ALA 27 HB3 0.25 -0.02 0.10 -0.04 1.41 1.70 1cirA12 GLN 28 H 0.04 0.07 0.18 -0.55 8.47 8.22 1cirA12 GLN 28 HA -0.02 0.15 0.55 -0.75 4.36 4.29 1cirA12 GLN 28 HB2 0.01 0.05 0.10 -0.04 2.15 2.27 1cirA12 GLN 28 HB3 -0.01 -0.05 -0.06 -0.04 2.02 1.86 1cirA12 GLN 28 HG2 -0.03 -0.12 0.14 -0.04 2.40 2.34 1cirA12 GLN 28 HG3 -0.01 0.09 0.05 -0.04 2.39 2.48 1cirA12 GLN 28 HE21 0.00 0.05 0.02 -0.04 6.97 6.99 1cirA12 GLN 28 HE22 -0.00 -0.03 0.00 -0.04 7.69 7.61 1cirA12 ILE 29 H -0.07 0.19 0.11 -0.55 8.25 7.93 1cirA12 ILE 29 HA -0.07 0.16 0.77 -0.75 4.18 4.29 1cirA12 ILE 29 HB -0.29 0.13 -0.31 -0.04 1.89 1.38 1cirA12 ILE 29 HG12 -0.13 -0.06 -0.50 -0.04 1.49 0.76 1cirA12 ILE 29 HG13 -0.11 0.01 -0.06 -0.04 1.21 1.01 1cirA12 ILE 29 HG23 -0.20 -0.02 -0.07 -0.04 0.93 0.60 1cirA12 ILE 29 HD13 -0.31 -0.01 -0.15 -0.04 0.88 0.38 1cirA12 ILE 30 H -0.04 0.19 0.05 -0.55 8.25 7.90 1cirA12 ILE 30 HA -0.04 0.08 0.68 -0.75 4.18 4.15 1cirA12 ILE 30 HB -0.02 -0.01 0.18 -0.04 1.89 2.00 1cirA12 ILE 30 HG12 -0.02 -0.04 -0.07 -0.04 1.49 1.32 1cirA12 ILE 30 HG13 -0.01 0.01 0.01 -0.04 1.21 1.18 1cirA12 ILE 30 HG23 -0.02 0.02 -0.11 -0.04 0.93 0.78 1cirA12 ILE 30 HD13 -0.02 0.02 -0.02 -0.04 0.88 0.82 1cirA12 VAL 31 H -0.05 0.18 0.19 -0.55 8.24 8.01 1cirA12 VAL 31 HA -0.05 0.12 0.68 -0.75 4.13 4.13 1cirA12 VAL 31 HB -0.04 -0.01 0.08 -0.04 2.12 2.11 1cirA12 VAL 31 HG13 -0.05 -0.02 0.00 -0.04 0.97 0.87 1cirA12 VAL 31 HG23 -0.08 0.03 -0.03 -0.04 0.95 0.83 1cirA12 LEU 32 H -0.03 0.23 0.23 -0.55 8.37 8.26 1cirA12 LEU 32 HA -0.02 0.16 0.64 -0.75 4.35 4.37 1cirA12 LEU 32 HB2 -0.01 0.03 0.02 -0.04 1.64 1.64 1cirA12 LEU 32 HB3 -0.02 0.10 -0.28 -0.04 1.64 1.40 1cirA12 LEU 32 HG -0.02 -0.13 0.02 -0.04 1.64 1.47 1cirA12 LEU 32 HD13 -0.01 0.01 -0.20 -0.04 0.93 0.69 1cirA12 LEU 32 HD23 -0.01 0.04 -0.13 -0.04 0.89 0.75 1cirA12 PRO 33 HA -0.01 0.13 0.46 -0.51 4.44 4.51 1cirA12 PRO 33 HB2 -0.01 0.04 0.21 -0.04 2.28 2.48 1cirA12 PRO 33 HB3 -0.01 0.04 0.13 -0.04 2.02 2.14 1cirA12 PRO 33 HG2 -0.01 0.00 0.05 -0.04 2.03 2.03 1cirA12 PRO 33 HG3 -0.01 0.07 0.08 -0.04 2.03 2.12 1cirA12 PRO 33 HD2 -0.01 0.18 0.13 -0.04 3.68 3.94 1cirA12 PRO 33 HD3 -0.01 0.17 0.18 -0.04 3.65 3.95 1cirA12 VAL 34 H -0.01 0.15 -0.93 -0.55 8.24 6.90 1cirA12 VAL 34 HA -0.01 0.02 0.27 -0.75 4.13 3.67 1cirA12 VAL 34 HB -0.01 -0.03 -0.53 -0.04 2.12 1.51 1cirA12 VAL 34 HG13 -0.00 -0.02 -0.03 -0.04 0.97 0.88 1cirA12 VAL 34 HG23 -0.00 -0.02 0.03 -0.04 0.95 0.92 1cirA12 GLY 35 H -0.01 -0.11 -0.84 -0.55 8.43 6.92 1cirA12 GLY 35 HA2 -0.00 0.02 0.27 -0.51 4.01 3.79 1cirA12 GLY 35 HA3 -0.00 -0.03 0.25 -0.51 4.01 3.72 1cirA12 THR 36 H -0.00 0.02 0.11 -0.55 8.28 7.86 1cirA12 THR 36 HA -0.00 0.06 0.32 -0.75 4.39 4.02 1cirA12 THR 36 HB -0.00 -0.14 0.15 -0.04 4.32 4.29 1cirA12 THR 36 HG23 -0.00 0.01 0.10 -0.04 1.22 1.28 1cirA12 ILE 37 H -0.00 0.08 0.14 -0.55 8.25 7.92 1cirA12 ILE 37 HA -0.00 0.20 0.52 -0.75 4.18 4.14 1cirA12 ILE 37 HB 0.00 0.01 0.10 -0.04 1.89 1.96 1cirA12 ILE 37 HG12 0.00 0.01 0.02 -0.04 1.49 1.48 1cirA12 ILE 37 HG13 0.00 -0.09 -0.01 -0.04 1.21 1.07 1cirA12 ILE 37 HG23 0.00 0.01 -0.01 -0.04 0.93 0.89 1cirA12 ILE 37 HD13 0.00 -0.00 -0.15 -0.04 0.88 0.69 1cirA12 VAL 38 H -0.00 -0.04 -0.29 -0.55 8.24 7.36 1cirA12 VAL 38 HA -0.00 0.11 0.66 -0.75 4.13 4.15 1cirA12 VAL 38 HB -0.00 0.08 -0.01 -0.04 2.12 2.15 1cirA12 VAL 38 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.89 1cirA12 VAL 38 HG23 -0.00 -0.02 0.05 -0.04 0.95 0.94 1cirA12 THR 39 H -0.00 0.15 0.02 -0.55 8.28 7.90 1cirA12 THR 39 HA -0.00 0.23 0.64 -0.75 4.39 4.50 1cirA12 THR 39 HB -0.01 0.00 0.03 -0.04 4.32 4.31 1cirA12 THR 39 HG23 -0.01 0.00 0.00 -0.04 1.22 1.18