============================================================================= 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 -4.879 3.475 -2.303 -99.200 -91.000 TRP6 5 1.020 -5.045 1.167 -2.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cirA13 MET 1 HA -0.09 0.01 0.21 -0.75 4.52 3.89 1cirA13 MET 1 HB2 -0.13 -0.05 0.09 -0.04 2.15 2.02 1cirA13 MET 1 HB3 -0.13 -0.01 -0.02 -0.04 2.03 1.83 1cirA13 MET 1 HG2 -0.06 0.02 0.05 -0.04 2.63 2.60 1cirA13 MET 1 HG3 -0.07 0.01 0.03 -0.04 2.56 2.49 1cirA13 MET 1 HE3 -0.03 0.01 0.02 -0.04 2.10 2.06 1cirA13 LYS 2 H -0.14 0.25 -0.03 -0.55 8.42 7.95 1cirA13 LYS 2 HA -0.35 0.05 0.66 -0.75 4.32 3.92 1cirA13 LYS 2 HB2 -0.03 0.11 0.08 -0.04 1.87 1.99 1cirA13 LYS 2 HB3 0.01 -0.01 0.18 -0.04 1.79 1.92 1cirA13 LYS 2 HG2 -0.04 0.04 -0.06 -0.04 1.46 1.36 1cirA13 LYS 2 HG3 0.07 0.05 0.02 -0.04 1.46 1.57 1cirA13 LYS 2 HD2 0.02 -0.07 0.05 -0.04 1.69 1.66 1cirA13 LYS 2 HD3 -0.07 0.02 -0.01 -0.04 1.68 1.59 1cirA13 LYS 2 HE2 0.13 0.04 -0.01 -0.04 2.99 3.12 1cirA13 LYS 2 HE3 0.12 -0.08 -0.03 -0.04 2.99 2.96 1cirA13 THR 3 H -0.47 0.32 -0.72 -0.55 8.28 6.87 1cirA13 THR 3 HA -1.18 0.18 0.58 -0.75 4.39 3.22 1cirA13 THR 3 HB -0.32 0.03 -0.10 -0.04 4.32 3.89 1cirA13 THR 3 HG23 -0.18 0.01 0.01 -0.04 1.22 1.02 1cirA13 GLU 4 H -0.64 0.05 -0.08 -0.55 8.60 7.40 1cirA13 GLU 4 HA -0.14 0.22 0.75 -0.75 4.29 4.36 1cirA13 GLU 4 HB2 -0.17 -0.03 0.14 -0.04 2.09 1.99 1cirA13 GLU 4 HB3 -0.05 -0.01 -0.05 -0.04 1.99 1.85 1cirA13 GLU 4 HG2 -0.06 0.03 -0.02 -0.04 2.34 2.24 1cirA13 GLU 4 HG3 -0.17 -0.03 -0.19 -0.04 2.34 1.91 1cirA13 TRP 5 H -0.41 0.01 -0.00 -0.55 7.97 7.02 1cirA13 TRP 5 HA 0.00 -0.01 0.27 -0.75 4.62 4.13 1cirA13 TRP 5 HB2 0.00 0.34 0.02 -0.04 3.23 3.55 1cirA13 TRP 5 HB3 0.00 -0.09 0.12 -0.04 3.23 3.21 1cirA13 TRP 5 HD1 0.00 -0.06 -0.02 -0.04 7.22 7.10 1cirA13 TRP 5 HE1 0.00 -0.05 -0.01 -0.04 10.20 10.09 1cirA13 TRP 5 HE3 0.00 0.11 -0.33 -0.04 7.59 7.33 1cirA13 TRP 5 HZ2 0.00 0.02 0.05 -0.04 7.44 7.47 1cirA13 TRP 5 HZ3 0.00 -0.04 -0.03 -0.04 7.13 7.01 1cirA13 TRP 5 HH2 0.00 -0.03 -0.03 -0.04 7.19 7.09 1cirA13 PRO 6 HA 0.08 0.19 0.39 -0.51 4.44 4.60 1cirA13 PRO 6 HB2 0.02 0.06 -0.02 -0.04 2.28 2.31 1cirA13 PRO 6 HB3 0.03 0.07 0.03 -0.04 2.02 2.11 1cirA13 PRO 6 HG2 -0.00 0.06 0.06 -0.04 2.03 2.12 1cirA13 PRO 6 HG3 -0.02 0.09 0.04 -0.04 2.03 2.10 1cirA13 PRO 6 HD2 -0.01 0.10 0.18 -0.04 3.68 3.90 1cirA13 PRO 6 HD3 -0.06 -0.03 -0.08 -0.04 3.65 3.45 1cirA13 GLU 7 H 0.06 0.14 -0.11 -0.55 8.60 8.14 1cirA13 GLU 7 HA 0.04 0.13 0.40 -0.75 4.29 4.10 1cirA13 GLU 7 HB2 0.06 -0.02 -0.04 -0.04 2.09 2.06 1cirA13 GLU 7 HB3 0.04 0.05 0.06 -0.04 1.99 2.10 1cirA13 GLU 7 HG2 0.02 -0.07 0.05 -0.04 2.34 2.30 1cirA13 GLU 7 HG3 0.02 0.04 0.01 -0.04 2.34 2.38 1cirA13 LEU 8 H 0.14 0.06 -1.16 -0.55 8.37 6.86 1cirA13 LEU 8 HA 0.07 0.04 0.38 -0.75 4.35 4.09 1cirA13 LEU 8 HB2 0.23 -0.14 0.03 -0.04 1.64 1.72 1cirA13 LEU 8 HB3 0.14 0.28 0.02 -0.04 1.64 2.04 1cirA13 LEU 8 HG 0.00 -0.08 0.00 -0.04 1.64 1.52 1cirA13 LEU 8 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.77 1cirA13 LEU 8 HD23 -0.15 0.01 -0.06 -0.04 0.89 0.64 1cirA13 VAL 9 H 0.06 0.35 -0.59 -0.55 8.24 7.51 1cirA13 VAL 9 HA 0.03 -0.03 0.39 -0.75 4.13 3.77 1cirA13 VAL 9 HB 0.03 0.10 0.08 -0.04 2.12 2.29 1cirA13 VAL 9 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.82 1cirA13 VAL 9 HG23 0.04 0.02 0.09 -0.04 0.95 1.06 1cirA13 GLY 10 H 0.01 0.09 0.17 -0.55 8.43 8.15 1cirA13 GLY 10 HA2 0.01 -0.03 0.37 -0.51 4.01 3.85 1cirA13 GLY 10 HA3 0.01 0.05 0.39 -0.51 4.01 3.95 1cirA13 LYS 11 H 0.01 0.26 -0.70 -0.55 8.42 7.43 1cirA13 LYS 11 HA 0.01 0.14 0.73 -0.75 4.32 4.45 1cirA13 LYS 11 HB2 0.02 0.31 0.01 -0.04 1.87 2.16 1cirA13 LYS 11 HB3 0.00 -0.19 0.18 -0.04 1.79 1.74 1cirA13 LYS 11 HG2 0.01 0.08 -0.01 -0.04 1.46 1.50 1cirA13 LYS 11 HG3 0.03 0.04 0.01 -0.04 1.46 1.49 1cirA13 LYS 11 HD2 0.01 0.02 0.05 -0.04 1.69 1.73 1cirA13 LYS 11 HD3 0.00 -0.20 0.15 -0.04 1.68 1.59 1cirA13 LYS 11 HE2 -0.00 -0.01 0.05 -0.04 2.99 2.99 1cirA13 LYS 11 HE3 0.01 0.11 0.05 -0.04 2.99 3.12 1cirA13 SER 12 H -0.01 0.13 0.17 -0.55 8.46 8.20 1cirA13 SER 12 HA -0.02 0.27 0.87 -0.75 4.49 4.86 1cirA13 SER 12 HB2 -0.01 0.05 -0.02 -0.04 3.95 3.93 1cirA13 SER 12 HB3 -0.02 -0.22 0.03 -0.04 3.93 3.67 1cirA13 VAL 13 H -0.04 0.25 0.14 -0.55 8.24 8.05 1cirA13 VAL 13 HA -0.09 0.06 0.39 -0.75 4.13 3.74 1cirA13 VAL 13 HB -0.04 0.02 0.07 -0.04 2.12 2.13 1cirA13 VAL 13 HG13 -0.07 -0.02 0.04 -0.04 0.97 0.87 1cirA13 VAL 13 HG23 -0.05 0.03 0.07 -0.04 0.95 0.96 1cirA13 GLU 14 H -0.03 0.05 -0.37 -0.55 8.60 7.70 1cirA13 GLU 14 HA -0.03 0.08 0.31 -0.75 4.29 3.90 1cirA13 GLU 14 HB2 -0.02 -0.11 0.09 -0.04 2.09 2.02 1cirA13 GLU 14 HB3 -0.02 0.09 0.01 -0.04 1.99 2.04 1cirA13 GLU 14 HG2 -0.02 -0.08 0.04 -0.04 2.34 2.24 1cirA13 GLU 14 HG3 -0.01 0.07 0.02 -0.04 2.34 2.38 1cirA13 GLU 15 H -0.02 0.08 -0.08 -0.55 8.60 8.03 1cirA13 GLU 15 HA -0.01 0.05 0.40 -0.75 4.29 3.98 1cirA13 GLU 15 HB2 -0.00 -0.04 0.14 -0.04 2.09 2.14 1cirA13 GLU 15 HB3 -0.01 0.05 0.05 -0.04 1.99 2.04 1cirA13 GLU 15 HG2 0.03 0.03 -0.00 -0.04 2.34 2.36 1cirA13 GLU 15 HG3 0.03 -0.01 0.09 -0.04 2.34 2.40 1cirA13 ALA 16 H -0.07 0.29 -0.45 -0.55 8.40 7.62 1cirA13 ALA 16 HA -0.25 0.03 0.42 -0.75 4.34 3.79 1cirA13 ALA 16 HB3 -0.20 -0.03 0.07 -0.04 1.41 1.21 1cirA13 LYS 17 H -0.14 0.22 0.16 -0.55 8.42 8.10 1cirA13 LYS 17 HA -0.16 -0.03 0.31 -0.75 4.32 3.69 1cirA13 LYS 17 HB2 -0.09 -0.06 0.14 -0.04 1.87 1.82 1cirA13 LYS 17 HB3 -0.06 0.04 -0.04 -0.04 1.79 1.69 1cirA13 LYS 17 HG2 -0.10 0.02 0.13 -0.04 1.46 1.47 1cirA13 LYS 17 HG3 -0.06 -0.03 0.07 -0.04 1.46 1.39 1cirA13 LYS 17 HD2 -0.05 0.06 -0.12 -0.04 1.69 1.55 1cirA13 LYS 17 HD3 -0.05 -0.05 0.09 -0.04 1.68 1.63 1cirA13 LYS 17 HE2 -0.04 -0.03 0.00 -0.04 2.99 2.89 1cirA13 LYS 17 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 1cirA13 LYS 18 H -0.07 0.41 -0.50 -0.55 8.42 7.71 1cirA13 LYS 18 HA -0.02 -0.06 0.31 -0.75 4.32 3.80 1cirA13 LYS 18 HB2 -0.02 -0.01 0.10 -0.04 1.87 1.89 1cirA13 LYS 18 HB3 -0.02 -0.06 0.23 -0.04 1.79 1.89 1cirA13 LYS 18 HG2 0.01 0.05 -0.25 -0.04 1.46 1.23 1cirA13 LYS 18 HG3 0.00 -0.04 -0.06 -0.04 1.46 1.32 1cirA13 LYS 18 HD2 -0.00 -0.05 -0.11 -0.04 1.69 1.49 1cirA13 LYS 18 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 1cirA13 LYS 18 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 1cirA13 LYS 18 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.88 1cirA13 VAL 19 H -0.01 0.47 0.05 -0.55 8.24 8.20 1cirA13 VAL 19 HA 0.06 0.05 0.44 -0.75 4.13 3.93 1cirA13 VAL 19 HB 0.15 -0.03 0.20 -0.04 2.12 2.40 1cirA13 VAL 19 HG13 0.15 -0.02 0.00 -0.04 0.97 1.07 1cirA13 VAL 19 HG23 0.05 0.05 0.13 -0.04 0.95 1.15 1cirA13 ILE 20 H -0.09 0.37 0.10 -0.55 8.25 8.08 1cirA13 ILE 20 HA 0.43 -0.04 0.32 -0.75 4.18 4.12 1cirA13 ILE 20 HB -0.40 0.07 -0.25 -0.04 1.89 1.27 1cirA13 ILE 20 HG12 -3.58 0.02 -0.09 -0.04 1.49 -2.21 1cirA13 ILE 20 HG13 -1.75 -0.04 0.04 -0.04 1.21 -0.57 1cirA13 ILE 20 HG23 -0.46 -0.03 -0.34 -0.04 0.93 0.06 1cirA13 ILE 20 HD13 -0.78 -0.05 -0.20 -0.04 0.88 -0.19 1cirA13 LEU 21 H -0.06 0.39 -0.36 -0.55 8.37 7.79 1cirA13 LEU 21 HA -0.00 -0.11 0.36 -0.75 4.35 3.84 1cirA13 LEU 21 HB2 -0.03 0.17 0.20 -0.04 1.64 1.94 1cirA13 LEU 21 HB3 0.01 0.08 0.10 -0.04 1.64 1.79 1cirA13 LEU 21 HG 0.00 -0.07 -0.06 -0.04 1.64 1.47 1cirA13 LEU 21 HD13 -0.01 -0.04 0.01 -0.04 0.93 0.84 1cirA13 LEU 21 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.69 1cirA13 GLN 22 H 0.06 0.43 -0.24 -0.55 8.47 8.16 1cirA13 GLN 22 HA 0.07 -0.03 0.64 -0.75 4.36 4.28 1cirA13 GLN 22 HB2 0.04 -0.04 0.01 -0.04 2.15 2.11 1cirA13 GLN 22 HB3 0.04 0.00 0.15 -0.04 2.02 2.17 1cirA13 GLN 22 HG2 0.03 0.23 0.16 -0.04 2.40 2.78 1cirA13 GLN 22 HG3 0.03 -0.00 0.00 -0.04 2.39 2.38 1cirA13 GLN 22 HE21 0.02 0.03 0.01 -0.04 6.97 7.00 1cirA13 GLN 22 HE22 0.01 -0.08 -0.01 -0.04 7.69 7.58 1cirA13 ASP 23 H 0.19 0.53 -0.16 -0.55 8.40 8.41 1cirA13 ASP 23 HA 0.14 -0.05 0.31 -0.75 4.63 4.28 1cirA13 ASP 23 HB2 0.18 -0.18 -0.01 -0.04 2.71 2.66 1cirA13 ASP 23 HB3 0.55 -0.06 -0.23 -0.04 2.70 2.92 1cirA13 LYS 24 H 0.11 0.02 -0.38 -0.55 8.42 7.62 1cirA13 LYS 24 HA 0.01 0.20 0.86 -0.75 4.32 4.64 1cirA13 LYS 24 HB2 0.02 -0.03 0.10 -0.04 1.87 1.92 1cirA13 LYS 24 HB3 -0.01 -0.00 0.09 -0.04 1.79 1.83 1cirA13 LYS 24 HG2 -0.06 -0.01 -0.08 -0.04 1.46 1.27 1cirA13 LYS 24 HG3 -0.04 -0.06 -0.49 -0.04 1.46 0.83 1cirA13 LYS 24 HD2 -0.20 -0.14 -0.24 -0.04 1.69 1.06 1cirA13 LYS 24 HD3 -0.08 0.09 -0.16 -0.04 1.68 1.49 1cirA13 LYS 24 HE2 -0.06 0.02 -0.02 -0.04 2.99 2.88 1cirA13 LYS 24 HE3 -0.02 0.04 0.00 -0.04 2.99 2.97 1cirA13 PRO 25 HA 0.02 0.15 0.55 -0.51 4.44 4.65 1cirA13 PRO 25 HB2 0.02 0.06 0.05 -0.04 2.28 2.38 1cirA13 PRO 25 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1cirA13 PRO 25 HG2 0.03 -0.03 0.08 -0.04 2.03 2.07 1cirA13 PRO 25 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 1cirA13 PRO 25 HD2 0.04 0.06 0.13 -0.04 3.68 3.86 1cirA13 PRO 25 HD3 0.01 0.11 0.14 -0.04 3.65 3.87 1cirA13 GLU 26 H 0.04 0.05 -0.02 -0.55 8.60 8.12 1cirA13 GLU 26 HA 0.04 0.26 0.60 -0.75 4.29 4.44 1cirA13 GLU 26 HB2 0.03 -0.10 0.13 -0.04 2.09 2.10 1cirA13 GLU 26 HB3 0.02 0.01 0.14 -0.04 1.99 2.12 1cirA13 GLU 26 HG2 0.02 0.27 0.05 -0.04 2.34 2.64 1cirA13 GLU 26 HG3 0.02 -0.23 -0.80 -0.04 2.34 1.29 1cirA13 ALA 27 H 0.10 0.04 0.02 -0.55 8.40 8.01 1cirA13 ALA 27 HA 0.08 0.00 0.79 -0.75 4.34 4.45 1cirA13 ALA 27 HB3 0.21 -0.04 0.08 -0.04 1.41 1.61 1cirA13 GLN 28 H 0.04 0.06 0.20 -0.55 8.47 8.23 1cirA13 GLN 28 HA -0.01 0.14 0.63 -0.75 4.36 4.36 1cirA13 GLN 28 HB2 -0.01 -0.05 -0.06 -0.04 2.15 1.99 1cirA13 GLN 28 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.03 1cirA13 GLN 28 HG2 0.02 0.15 -0.06 -0.04 2.40 2.46 1cirA13 GLN 28 HG3 0.01 -0.03 0.10 -0.04 2.39 2.43 1cirA13 GLN 28 HE21 0.01 0.10 -0.03 -0.04 6.97 7.01 1cirA13 GLN 28 HE22 0.00 -0.05 -0.01 -0.04 7.69 7.60 1cirA13 ILE 29 H -0.07 0.19 0.11 -0.55 8.25 7.93 1cirA13 ILE 29 HA -0.08 0.16 0.79 -0.75 4.18 4.30 1cirA13 ILE 29 HB -0.30 0.12 -0.30 -0.04 1.89 1.37 1cirA13 ILE 29 HG12 -0.17 -0.08 -0.36 -0.04 1.49 0.84 1cirA13 ILE 29 HG13 -0.14 -0.00 -0.03 -0.04 1.21 0.99 1cirA13 ILE 29 HG23 -0.20 -0.02 -0.08 -0.04 0.93 0.59 1cirA13 ILE 29 HD13 -0.42 -0.00 -0.11 -0.04 0.88 0.30 1cirA13 ILE 30 H -0.05 0.18 0.07 -0.55 8.25 7.90 1cirA13 ILE 30 HA -0.04 0.10 0.69 -0.75 4.18 4.17 1cirA13 ILE 30 HB -0.03 -0.01 0.15 -0.04 1.89 1.96 1cirA13 ILE 30 HG12 -0.02 -0.04 -0.11 -0.04 1.49 1.27 1cirA13 ILE 30 HG13 -0.01 0.02 -0.01 -0.04 1.21 1.16 1cirA13 ILE 30 HG23 -0.02 0.03 -0.17 -0.04 0.93 0.72 1cirA13 ILE 30 HD13 -0.02 0.01 -0.01 -0.04 0.88 0.83 1cirA13 VAL 31 H -0.05 0.18 0.19 -0.55 8.24 8.01 1cirA13 VAL 31 HA -0.06 0.13 0.78 -0.75 4.13 4.23 1cirA13 VAL 31 HB -0.07 -0.01 0.03 -0.04 2.12 2.03 1cirA13 VAL 31 HG13 -0.04 0.01 0.12 -0.04 0.97 1.01 1cirA13 VAL 31 HG23 -0.04 -0.01 -0.14 -0.04 0.95 0.71 1cirA13 LEU 32 H -0.03 0.21 0.21 -0.55 8.37 8.21 1cirA13 LEU 32 HA -0.02 0.20 0.75 -0.75 4.35 4.53 1cirA13 LEU 32 HB2 -0.01 0.05 -0.06 -0.04 1.64 1.57 1cirA13 LEU 32 HB3 -0.02 0.06 -0.14 -0.04 1.64 1.50 1cirA13 LEU 32 HG -0.02 -0.08 -0.00 -0.04 1.64 1.50 1cirA13 LEU 32 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.85 1cirA13 LEU 32 HD23 -0.03 -0.03 -0.20 -0.04 0.89 0.59 1cirA13 PRO 33 HA -0.01 0.09 0.45 -0.51 4.44 4.45 1cirA13 PRO 33 HB2 -0.01 -0.00 0.20 -0.04 2.28 2.43 1cirA13 PRO 33 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1cirA13 PRO 33 HG2 -0.01 0.01 0.04 -0.04 2.03 2.03 1cirA13 PRO 33 HG3 -0.01 0.06 0.06 -0.04 2.03 2.10 1cirA13 PRO 33 HD2 -0.01 0.12 0.09 -0.04 3.68 3.84 1cirA13 PRO 33 HD3 -0.01 0.18 0.15 -0.04 3.65 3.93 1cirA13 VAL 34 H -0.01 0.47 -0.02 -0.55 8.24 8.13 1cirA13 VAL 34 HA -0.01 0.03 0.28 -0.75 4.13 3.68 1cirA13 VAL 34 HB -0.01 0.02 -0.12 -0.04 2.12 1.97 1cirA13 VAL 34 HG13 -0.00 -0.02 -0.02 -0.04 0.97 0.89 1cirA13 VAL 34 HG23 -0.01 0.02 0.02 -0.04 0.95 0.95 1cirA13 GLY 35 H -0.00 0.06 0.25 -0.55 8.43 8.19 1cirA13 GLY 35 HA2 -0.00 -0.05 0.39 -0.51 4.01 3.84 1cirA13 GLY 35 HA3 -0.00 0.01 0.31 -0.51 4.01 3.82 1cirA13 THR 36 H -0.00 0.06 -0.02 -0.55 8.28 7.77 1cirA13 THR 36 HA -0.00 -0.01 0.23 -0.75 4.39 3.86 1cirA13 THR 36 HB -0.00 0.07 0.06 -0.04 4.32 4.41 1cirA13 THR 36 HG23 -0.00 -0.00 0.03 -0.04 1.22 1.21 1cirA13 ILE 37 H -0.00 0.12 0.27 -0.55 8.25 8.09 1cirA13 ILE 37 HA -0.00 -0.05 0.37 -0.75 4.18 3.74 1cirA13 ILE 37 HB -0.00 0.03 0.17 -0.04 1.89 2.05 1cirA13 ILE 37 HG12 -0.00 -0.08 -0.21 -0.04 1.49 1.16 1cirA13 ILE 37 HG13 -0.00 0.21 -0.68 -0.04 1.21 0.70 1cirA13 ILE 37 HG23 -0.00 -0.01 0.03 -0.04 0.93 0.91 1cirA13 ILE 37 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.79 1cirA13 VAL 38 H -0.00 0.13 -0.10 -0.55 8.24 7.71 1cirA13 VAL 38 HA -0.00 0.22 0.72 -0.75 4.13 4.32 1cirA13 VAL 38 HB -0.00 -0.11 0.09 -0.04 2.12 2.05 1cirA13 VAL 38 HG13 -0.00 -0.01 -0.12 -0.04 0.97 0.80 1cirA13 VAL 38 HG23 -0.00 -0.00 -0.23 -0.04 0.95 0.67 1cirA13 THR 39 H -0.00 0.04 0.00 -0.55 8.28 7.77 1cirA13 THR 39 HA -0.00 0.16 0.27 -0.75 4.39 4.07 1cirA13 THR 39 HB -0.00 -0.03 -0.04 -0.04 4.32 4.20 1cirA13 THR 39 HG23 -0.00 -0.00 0.03 -0.04 1.22 1.21