============================================================================= 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 -5.300 3.548 -2.006 -99.200 -91.000 TRP6 5 1.020 -5.327 1.233 -2.622 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cirA1 MET 1 HA -0.06 0.04 0.07 -0.75 4.52 3.82 1cirA1 MET 1 HB2 -0.05 -0.01 0.05 -0.04 2.15 2.10 1cirA1 MET 1 HB3 -0.08 -0.06 0.15 -0.04 2.03 2.01 1cirA1 MET 1 HG2 -0.06 0.03 -0.04 -0.04 2.63 2.52 1cirA1 MET 1 HG3 -0.04 0.02 0.01 -0.04 2.56 2.50 1cirA1 MET 1 HE3 -0.04 0.01 -0.01 -0.04 2.10 2.02 1cirA1 LYS 2 H -0.08 0.19 0.04 -0.55 8.42 8.01 1cirA1 LYS 2 HA -0.28 -0.06 0.56 -0.75 4.32 3.79 1cirA1 LYS 2 HB2 -0.06 0.04 0.14 -0.04 1.87 1.95 1cirA1 LYS 2 HB3 -0.05 0.02 0.22 -0.04 1.79 1.94 1cirA1 LYS 2 HG2 0.13 0.06 -0.02 -0.04 1.46 1.58 1cirA1 LYS 2 HG3 -1.32 -0.00 -0.23 -0.04 1.46 -0.13 1cirA1 LYS 2 HD2 -0.31 -0.23 0.13 -0.04 1.69 1.24 1cirA1 LYS 2 HD3 -0.27 0.04 0.15 -0.04 1.68 1.55 1cirA1 LYS 2 HE2 0.10 0.07 0.02 -0.04 2.99 3.14 1cirA1 LYS 2 HE3 0.07 -0.06 0.03 -0.04 2.99 2.99 1cirA1 THR 3 H -0.47 0.06 0.31 -0.55 8.28 7.64 1cirA1 THR 3 HA -0.86 0.24 0.78 -0.75 4.39 3.79 1cirA1 THR 3 HB -0.24 0.02 0.11 -0.04 4.32 4.17 1cirA1 THR 3 HG23 -0.19 0.11 -0.41 -0.04 1.22 0.70 1cirA1 GLU 4 H -0.74 -0.20 0.20 -0.55 8.60 7.31 1cirA1 GLU 4 HA -0.16 0.30 0.90 -0.75 4.29 4.58 1cirA1 GLU 4 HB2 -0.08 -0.06 -0.06 -0.04 2.09 1.86 1cirA1 GLU 4 HB3 -0.07 0.08 0.05 -0.04 1.99 2.01 1cirA1 GLU 4 HG2 -0.21 0.05 -0.34 -0.04 2.34 1.81 1cirA1 GLU 4 HG3 -0.22 -0.10 0.10 -0.04 2.34 2.08 1cirA1 TRP 5 H -0.52 -0.12 0.15 -0.55 7.97 6.94 1cirA1 TRP 5 HA 0.00 -0.01 0.32 -0.75 4.62 4.18 1cirA1 TRP 5 HB2 0.00 0.31 -0.13 -0.04 3.23 3.36 1cirA1 TRP 5 HB3 0.00 -0.06 0.11 -0.04 3.23 3.25 1cirA1 TRP 5 HD1 0.00 -0.03 -0.04 -0.04 7.22 7.10 1cirA1 TRP 5 HE1 0.00 0.07 -0.17 -0.04 10.20 10.06 1cirA1 TRP 5 HE3 0.00 0.09 -0.37 -0.04 7.59 7.26 1cirA1 TRP 5 HZ2 0.00 0.19 -0.04 -0.04 7.44 7.55 1cirA1 TRP 5 HZ3 0.00 0.01 -0.15 -0.04 7.13 6.95 1cirA1 TRP 5 HH2 0.00 0.06 -0.09 -0.04 7.19 7.11 1cirA1 PRO 6 HA 0.08 0.22 0.42 -0.51 4.44 4.65 1cirA1 PRO 6 HB2 0.02 0.07 -0.02 -0.04 2.28 2.30 1cirA1 PRO 6 HB3 0.02 0.09 0.03 -0.04 2.02 2.12 1cirA1 PRO 6 HG2 -0.00 0.06 0.06 -0.04 2.03 2.10 1cirA1 PRO 6 HG3 -0.03 0.09 0.03 -0.04 2.03 2.07 1cirA1 PRO 6 HD2 -0.01 0.08 0.17 -0.04 3.68 3.88 1cirA1 PRO 6 HD3 -0.08 -0.08 -0.06 -0.04 3.65 3.38 1cirA1 GLU 7 H 0.06 0.12 -0.10 -0.55 8.60 8.13 1cirA1 GLU 7 HA 0.04 0.13 0.39 -0.75 4.29 4.10 1cirA1 GLU 7 HB2 0.04 -0.04 0.08 -0.04 2.09 2.13 1cirA1 GLU 7 HB3 0.06 0.03 -0.10 -0.04 1.99 1.94 1cirA1 GLU 7 HG2 0.03 0.02 0.04 -0.04 2.34 2.39 1cirA1 GLU 7 HG3 0.03 0.03 0.08 -0.04 2.34 2.44 1cirA1 LEU 8 H 0.13 0.09 -1.13 -0.55 8.37 6.92 1cirA1 LEU 8 HA 0.06 0.06 0.43 -0.75 4.35 4.15 1cirA1 LEU 8 HB2 0.17 -0.12 0.00 -0.04 1.64 1.65 1cirA1 LEU 8 HB3 0.16 0.41 0.06 -0.04 1.64 2.23 1cirA1 LEU 8 HG 0.01 -0.06 -0.03 -0.04 1.64 1.53 1cirA1 LEU 8 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 1cirA1 LEU 8 HD23 -0.10 -0.02 -0.06 -0.04 0.89 0.67 1cirA1 VAL 9 H 0.06 0.35 -0.54 -0.55 8.24 7.56 1cirA1 VAL 9 HA 0.03 -0.04 0.36 -0.75 4.13 3.73 1cirA1 VAL 9 HB 0.03 0.05 0.05 -0.04 2.12 2.21 1cirA1 VAL 9 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 1cirA1 VAL 9 HG23 0.04 0.00 0.11 -0.04 0.95 1.07 1cirA1 GLY 10 H 0.02 0.09 0.16 -0.55 8.43 8.15 1cirA1 GLY 10 HA2 0.01 -0.02 0.37 -0.51 4.01 3.85 1cirA1 GLY 10 HA3 0.01 0.03 0.37 -0.51 4.01 3.91 1cirA1 LYS 11 H 0.01 0.23 -0.68 -0.55 8.42 7.43 1cirA1 LYS 11 HA 0.00 0.13 0.64 -0.75 4.32 4.34 1cirA1 LYS 11 HB2 0.02 0.23 0.02 -0.04 1.87 2.09 1cirA1 LYS 11 HB3 -0.00 -0.08 0.15 -0.04 1.79 1.82 1cirA1 LYS 11 HG2 -0.00 -0.18 0.13 -0.04 1.46 1.37 1cirA1 LYS 11 HG3 0.00 0.04 0.11 -0.04 1.46 1.57 1cirA1 LYS 11 HD2 0.03 0.13 0.02 -0.04 1.69 1.83 1cirA1 LYS 11 HD3 0.02 -0.09 0.01 -0.04 1.68 1.58 1cirA1 LYS 11 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 1cirA1 LYS 11 HE3 0.02 0.12 -0.02 -0.04 2.99 3.07 1cirA1 SER 12 H -0.01 0.15 0.17 -0.55 8.46 8.22 1cirA1 SER 12 HA -0.02 0.24 0.74 -0.75 4.49 4.69 1cirA1 SER 12 HB2 -0.01 0.02 -0.06 -0.04 3.95 3.86 1cirA1 SER 12 HB3 -0.02 -0.20 0.02 -0.04 3.93 3.69 1cirA1 VAL 13 H -0.03 0.25 0.12 -0.55 8.24 8.04 1cirA1 VAL 13 HA -0.07 0.05 0.35 -0.75 4.13 3.71 1cirA1 VAL 13 HB -0.04 0.00 0.08 -0.04 2.12 2.12 1cirA1 VAL 13 HG13 -0.06 -0.01 -0.01 -0.04 0.97 0.86 1cirA1 VAL 13 HG23 -0.04 0.02 0.05 -0.04 0.95 0.95 1cirA1 GLU 14 H -0.03 0.04 -0.44 -0.55 8.60 7.62 1cirA1 GLU 14 HA -0.03 0.08 0.30 -0.75 4.29 3.88 1cirA1 GLU 14 HB2 -0.02 -0.07 0.08 -0.04 2.09 2.04 1cirA1 GLU 14 HB3 -0.02 0.08 0.01 -0.04 1.99 2.03 1cirA1 GLU 14 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 1cirA1 GLU 14 HG3 -0.01 0.04 0.02 -0.04 2.34 2.34 1cirA1 GLU 15 H -0.02 0.09 -0.02 -0.55 8.60 8.09 1cirA1 GLU 15 HA -0.02 0.03 0.40 -0.75 4.29 3.95 1cirA1 GLU 15 HB2 -0.01 -0.02 0.15 -0.04 2.09 2.16 1cirA1 GLU 15 HB3 -0.01 0.04 0.05 -0.04 1.99 2.02 1cirA1 GLU 15 HG2 0.02 0.01 -0.02 -0.04 2.34 2.31 1cirA1 GLU 15 HG3 0.00 -0.03 0.13 -0.04 2.34 2.41 1cirA1 ALA 16 H -0.07 0.36 -0.45 -0.55 8.40 7.69 1cirA1 ALA 16 HA -0.22 0.00 0.36 -0.75 4.34 3.73 1cirA1 ALA 16 HB3 -0.15 0.00 0.02 -0.04 1.41 1.24 1cirA1 LYS 17 H -0.13 0.27 0.12 -0.55 8.42 8.13 1cirA1 LYS 17 HA -0.17 -0.02 0.26 -0.75 4.32 3.64 1cirA1 LYS 17 HB2 -0.08 0.08 0.12 -0.04 1.87 1.95 1cirA1 LYS 17 HB3 -0.07 0.02 -0.06 -0.04 1.79 1.64 1cirA1 LYS 17 HG2 -0.11 -0.04 0.00 -0.04 1.46 1.27 1cirA1 LYS 17 HG3 -0.07 -0.06 0.02 -0.04 1.46 1.32 1cirA1 LYS 17 HD2 -0.07 0.03 0.05 -0.04 1.69 1.66 1cirA1 LYS 17 HD3 -0.08 0.03 0.11 -0.04 1.68 1.69 1cirA1 LYS 17 HE2 -0.04 -0.04 0.03 -0.04 2.99 2.89 1cirA1 LYS 17 HE3 -0.04 -0.00 0.04 -0.04 2.99 2.95 1cirA1 LYS 18 H -0.08 0.43 -0.55 -0.55 8.42 7.68 1cirA1 LYS 18 HA -0.03 -0.04 0.31 -0.75 4.32 3.80 1cirA1 LYS 18 HB2 -0.04 0.10 0.26 -0.04 1.87 2.15 1cirA1 LYS 18 HB3 -0.02 -0.07 0.08 -0.04 1.79 1.75 1cirA1 LYS 18 HG2 -0.02 -0.13 -0.12 -0.04 1.46 1.15 1cirA1 LYS 18 HG3 -0.02 -0.04 -0.01 -0.04 1.46 1.36 1cirA1 LYS 18 HD2 -0.04 0.04 0.09 -0.04 1.69 1.74 1cirA1 LYS 18 HD3 -0.03 -0.19 0.01 -0.04 1.68 1.43 1cirA1 LYS 18 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1cirA1 LYS 18 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.92 1cirA1 VAL 19 H -0.04 0.42 0.16 -0.55 8.24 8.23 1cirA1 VAL 19 HA 0.04 0.00 0.48 -0.75 4.13 3.90 1cirA1 VAL 19 HB 0.08 -0.00 0.12 -0.04 2.12 2.26 1cirA1 VAL 19 HG13 0.12 -0.03 0.04 -0.04 0.97 1.07 1cirA1 VAL 19 HG23 0.03 0.06 0.15 -0.04 0.95 1.14 1cirA1 ILE 20 H -0.21 0.45 0.02 -0.55 8.25 7.96 1cirA1 ILE 20 HA -0.09 -0.09 0.23 -0.75 4.18 3.48 1cirA1 ILE 20 HB -0.48 0.12 -0.27 -0.04 1.89 1.22 1cirA1 ILE 20 HG12 -3.59 -0.04 -0.11 -0.04 1.49 -2.28 1cirA1 ILE 20 HG13 -1.01 -0.05 0.04 -0.04 1.21 0.15 1cirA1 ILE 20 HG23 -0.86 -0.03 -0.37 -0.04 0.93 -0.37 1cirA1 ILE 20 HD13 -0.63 -0.05 -0.19 -0.04 0.88 -0.03 1cirA1 LEU 21 H -0.11 0.40 -0.65 -0.55 8.37 7.47 1cirA1 LEU 21 HA -0.04 -0.18 0.23 -0.75 4.35 3.61 1cirA1 LEU 21 HB2 -0.04 0.17 0.22 -0.04 1.64 1.95 1cirA1 LEU 21 HB3 -0.01 0.16 0.11 -0.04 1.64 1.86 1cirA1 LEU 21 HG 0.01 -0.04 -0.17 -0.04 1.64 1.39 1cirA1 LEU 21 HD13 -0.01 -0.03 0.06 -0.04 0.93 0.91 1cirA1 LEU 21 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.82 1cirA1 GLN 22 H 0.08 0.45 -0.70 -0.55 8.47 7.76 1cirA1 GLN 22 HA 0.07 -0.00 0.94 -0.75 4.36 4.61 1cirA1 GLN 22 HB2 0.05 -0.00 -0.03 -0.04 2.15 2.12 1cirA1 GLN 22 HB3 0.06 -0.06 0.16 -0.04 2.02 2.14 1cirA1 GLN 22 HG2 0.04 -0.03 0.05 -0.04 2.40 2.42 1cirA1 GLN 22 HG3 0.04 0.06 0.16 -0.04 2.39 2.60 1cirA1 GLN 22 HE21 0.02 0.15 -0.08 -0.04 6.97 7.02 1cirA1 GLN 22 HE22 0.01 -0.07 -0.04 -0.04 7.69 7.55 1cirA1 ASP 23 H 0.11 0.05 0.16 -0.55 8.40 8.18 1cirA1 ASP 23 HA 0.09 -0.11 0.47 -0.75 4.63 4.32 1cirA1 ASP 23 HB2 0.09 0.24 0.31 -0.04 2.71 3.30 1cirA1 ASP 23 HB3 0.25 -0.15 0.12 -0.04 2.70 2.88 1cirA1 LYS 24 H 0.14 0.10 0.35 -0.55 8.42 8.46 1cirA1 LYS 24 HA 0.00 -0.05 0.37 -0.75 4.32 3.90 1cirA1 LYS 24 HB2 0.05 0.04 0.22 -0.04 1.87 2.14 1cirA1 LYS 24 HB3 0.07 0.01 0.04 -0.04 1.79 1.88 1cirA1 LYS 24 HG2 0.01 -0.02 0.08 -0.04 1.46 1.48 1cirA1 LYS 24 HG3 -0.02 -0.04 0.08 -0.04 1.46 1.43 1cirA1 LYS 24 HD2 -0.14 0.05 -0.05 -0.04 1.69 1.51 1cirA1 LYS 24 HD3 -0.05 0.01 0.06 -0.04 1.68 1.66 1cirA1 LYS 24 HE2 -0.07 -0.03 -0.03 -0.04 2.99 2.82 1cirA1 LYS 24 HE3 -0.08 -0.02 0.01 -0.04 2.99 2.85 1cirA1 PRO 25 HA 0.03 0.09 0.48 -0.51 4.44 4.53 1cirA1 PRO 25 HB2 0.02 0.02 0.16 -0.04 2.28 2.44 1cirA1 PRO 25 HB3 0.02 -0.01 0.11 -0.04 2.02 2.09 1cirA1 PRO 25 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 1cirA1 PRO 25 HG3 0.01 -0.00 0.09 -0.04 2.03 2.09 1cirA1 PRO 25 HD2 0.03 0.10 0.12 -0.04 3.68 3.89 1cirA1 PRO 25 HD3 0.01 0.08 0.18 -0.04 3.65 3.88 1cirA1 GLU 26 H 0.05 0.45 0.12 -0.55 8.60 8.68 1cirA1 GLU 26 HA 0.05 0.17 0.43 -0.75 4.29 4.18 1cirA1 GLU 26 HB2 0.03 -0.03 0.31 -0.04 2.09 2.36 1cirA1 GLU 26 HB3 0.03 -0.03 0.13 -0.04 1.99 2.07 1cirA1 GLU 26 HG2 0.03 -0.07 -0.35 -0.04 2.34 1.91 1cirA1 GLU 26 HG3 0.03 0.23 -0.66 -0.04 2.34 1.89 1cirA1 ALA 27 H 0.12 0.42 -0.28 -0.55 8.40 8.12 1cirA1 ALA 27 HA 0.09 0.02 0.66 -0.75 4.34 4.35 1cirA1 ALA 27 HB3 0.25 -0.02 0.02 -0.04 1.41 1.62 1cirA1 GLN 28 H 0.03 0.08 0.08 -0.55 8.47 8.12 1cirA1 GLN 28 HA -0.05 0.18 0.38 -0.75 4.36 4.12 1cirA1 GLN 28 HB2 -0.00 0.06 0.08 -0.04 2.15 2.25 1cirA1 GLN 28 HB3 -0.03 -0.06 0.01 -0.04 2.02 1.90 1cirA1 GLN 28 HG2 -0.05 0.01 0.11 -0.04 2.40 2.42 1cirA1 GLN 28 HG3 -0.02 0.08 0.03 -0.04 2.39 2.44 1cirA1 GLN 28 HE21 -0.02 -0.05 0.01 -0.04 6.97 6.87 1cirA1 GLN 28 HE22 -0.01 0.03 0.01 -0.04 7.69 7.67 1cirA1 ILE 29 H -0.09 0.20 0.08 -0.55 8.25 7.89 1cirA1 ILE 29 HA -0.10 0.14 0.62 -0.75 4.18 4.08 1cirA1 ILE 29 HB -0.39 0.16 -0.40 -0.04 1.89 1.22 1cirA1 ILE 29 HG12 -0.16 -0.06 -0.28 -0.04 1.49 0.95 1cirA1 ILE 29 HG13 -0.13 -0.09 0.03 -0.04 1.21 0.98 1cirA1 ILE 29 HG23 -0.20 -0.02 -0.16 -0.04 0.93 0.51 1cirA1 ILE 29 HD13 -0.34 0.00 -0.12 -0.04 0.88 0.38 1cirA1 ILE 30 H -0.06 0.18 0.06 -0.55 8.25 7.88 1cirA1 ILE 30 HA -0.04 0.10 0.63 -0.75 4.18 4.12 1cirA1 ILE 30 HB -0.02 -0.00 0.14 -0.04 1.89 1.96 1cirA1 ILE 30 HG12 -0.02 0.03 -0.07 -0.04 1.49 1.40 1cirA1 ILE 30 HG13 -0.02 -0.07 -0.07 -0.04 1.21 1.01 1cirA1 ILE 30 HG23 -0.02 0.02 -0.16 -0.04 0.93 0.73 1cirA1 ILE 30 HD13 -0.00 0.01 -0.02 -0.04 0.88 0.83 1cirA1 VAL 31 H -0.04 0.20 0.14 -0.55 8.24 7.98 1cirA1 VAL 31 HA -0.05 0.09 0.69 -0.75 4.13 4.11 1cirA1 VAL 31 HB -0.05 -0.00 0.05 -0.04 2.12 2.07 1cirA1 VAL 31 HG13 -0.03 0.00 0.15 -0.04 0.97 1.05 1cirA1 VAL 31 HG23 -0.03 -0.01 -0.09 -0.04 0.95 0.78 1cirA1 LEU 32 H -0.03 0.26 0.21 -0.55 8.37 8.26 1cirA1 LEU 32 HA -0.02 0.20 0.81 -0.75 4.35 4.59 1cirA1 LEU 32 HB2 -0.01 0.05 -0.03 -0.04 1.64 1.61 1cirA1 LEU 32 HB3 -0.01 -0.01 -0.30 -0.04 1.64 1.28 1cirA1 LEU 32 HG -0.01 -0.21 -0.08 -0.04 1.64 1.30 1cirA1 LEU 32 HD13 -0.01 0.02 -0.08 -0.04 0.93 0.82 1cirA1 LEU 32 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 1cirA1 PRO 33 HA -0.01 0.10 0.47 -0.51 4.44 4.49 1cirA1 PRO 33 HB2 -0.01 -0.01 0.22 -0.04 2.28 2.45 1cirA1 PRO 33 HB3 -0.01 0.02 0.09 -0.04 2.02 2.09 1cirA1 PRO 33 HG2 -0.01 0.03 -0.00 -0.04 2.03 2.00 1cirA1 PRO 33 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 1cirA1 PRO 33 HD2 -0.01 0.16 0.04 -0.04 3.68 3.83 1cirA1 PRO 33 HD3 -0.01 0.17 0.15 -0.04 3.65 3.92 1cirA1 VAL 34 H -0.01 0.45 -0.39 -0.55 8.24 7.75 1cirA1 VAL 34 HA -0.00 0.03 0.33 -0.75 4.13 3.73 1cirA1 VAL 34 HB -0.00 -0.00 -0.01 -0.04 2.12 2.06 1cirA1 VAL 34 HG13 -0.00 0.03 -0.01 -0.04 0.97 0.95 1cirA1 VAL 34 HG23 -0.00 -0.01 -0.01 -0.04 0.95 0.88 1cirA1 GLY 35 H -0.00 0.06 0.37 -0.55 8.43 8.32 1cirA1 GLY 35 HA2 -0.00 -0.07 0.39 -0.51 4.01 3.81 1cirA1 GLY 35 HA3 -0.00 -0.00 0.32 -0.51 4.01 3.81 1cirA1 THR 36 H -0.00 -0.01 0.13 -0.55 8.28 7.84 1cirA1 THR 36 HA -0.00 0.15 0.44 -0.75 4.39 4.22 1cirA1 THR 36 HB -0.00 -0.11 -0.01 -0.04 4.32 4.16 1cirA1 THR 36 HG23 0.00 0.02 0.02 -0.04 1.22 1.22 1cirA1 ILE 37 H 0.00 0.11 -0.04 -0.55 8.25 7.76 1cirA1 ILE 37 HA -0.00 0.27 0.83 -0.75 4.18 4.52 1cirA1 ILE 37 HB 0.00 -0.04 0.13 -0.04 1.89 1.94 1cirA1 ILE 37 HG12 0.00 -0.01 -0.02 -0.04 1.49 1.43 1cirA1 ILE 37 HG13 0.00 0.14 -0.13 -0.04 1.21 1.18 1cirA1 ILE 37 HG23 0.00 0.01 0.05 -0.04 0.93 0.95 1cirA1 ILE 37 HD13 0.00 -0.01 -0.14 -0.04 0.88 0.69 1cirA1 VAL 38 H -0.00 0.21 -0.33 -0.55 8.24 7.57 1cirA1 VAL 38 HA -0.00 -0.02 0.30 -0.75 4.13 3.65 1cirA1 VAL 38 HB -0.00 0.26 -0.06 -0.04 2.12 2.28 1cirA1 VAL 38 HG13 -0.00 -0.01 0.00 -0.04 0.97 0.92 1cirA1 VAL 38 HG23 -0.00 0.01 -0.08 -0.04 0.95 0.83 1cirA1 THR 39 H -0.00 0.06 -0.08 -0.55 8.28 7.71 1cirA1 THR 39 HA -0.00 0.00 0.14 -0.75 4.39 3.77 1cirA1 THR 39 HB -0.00 -0.03 -0.03 -0.04 4.32 4.22 1cirA1 THR 39 HG23 -0.00 0.02 -0.34 -0.04 1.22 0.86