============================================================================= 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 -5.190 3.587 -2.223 -99.200 -91.000 TRP6 5 1.020 -5.167 1.240 -2.711 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cirA10 MET 1 HA -0.07 -0.04 0.15 -0.75 4.52 3.81 1cirA10 MET 1 HB2 -0.03 0.06 0.08 -0.04 2.15 2.21 1cirA10 MET 1 HB3 -0.03 -0.03 0.07 -0.04 2.03 2.00 1cirA10 MET 1 HG2 -0.03 0.02 0.02 -0.04 2.63 2.60 1cirA10 MET 1 HG3 -0.02 0.03 0.02 -0.04 2.56 2.55 1cirA10 MET 1 HE3 -0.02 0.01 0.01 -0.04 2.10 2.05 1cirA10 LYS 2 H -0.05 0.16 0.02 -0.55 8.42 7.99 1cirA10 LYS 2 HA -0.23 -0.12 0.47 -0.75 4.32 3.68 1cirA10 LYS 2 HB2 0.04 0.02 0.15 -0.04 1.87 2.04 1cirA10 LYS 2 HB3 0.13 0.05 0.13 -0.04 1.79 2.06 1cirA10 LYS 2 HG2 0.33 0.03 -0.04 -0.04 1.46 1.74 1cirA10 LYS 2 HG3 0.20 -0.04 -0.07 -0.04 1.46 1.51 1cirA10 LYS 2 HD2 0.17 -0.03 -0.02 -0.04 1.69 1.76 1cirA10 LYS 2 HD3 0.00 -0.04 -0.03 -0.04 1.68 1.58 1cirA10 LYS 2 HE2 0.05 -0.00 -0.02 -0.04 2.99 2.97 1cirA10 LYS 2 HE3 0.06 0.04 0.03 -0.04 2.99 3.08 1cirA10 THR 3 H -0.64 -0.09 0.36 -0.55 8.28 7.36 1cirA10 THR 3 HA -1.01 0.22 0.75 -0.75 4.39 3.59 1cirA10 THR 3 HB -0.37 -0.02 -0.02 -0.04 4.32 3.88 1cirA10 THR 3 HG23 -0.20 0.10 -0.28 -0.04 1.22 0.80 1cirA10 GLU 4 H -0.57 0.02 0.26 -0.55 8.60 7.76 1cirA10 GLU 4 HA -0.25 0.22 0.68 -0.75 4.29 4.19 1cirA10 GLU 4 HB2 -0.18 -0.05 0.20 -0.04 2.09 2.01 1cirA10 GLU 4 HB3 -0.06 -0.01 -0.03 -0.04 1.99 1.85 1cirA10 GLU 4 HG2 -0.06 0.00 0.03 -0.04 2.34 2.27 1cirA10 GLU 4 HG3 -0.13 0.08 -0.01 -0.04 2.34 2.23 1cirA10 TRP 5 H -0.43 -0.06 0.09 -0.55 7.97 7.02 1cirA10 TRP 5 HA 0.00 -0.02 0.27 -0.75 4.62 4.12 1cirA10 TRP 5 HB2 0.00 0.33 0.03 -0.04 3.23 3.55 1cirA10 TRP 5 HB3 0.00 -0.08 0.10 -0.04 3.23 3.21 1cirA10 TRP 5 HD1 0.00 -0.04 -0.10 -0.04 7.22 7.04 1cirA10 TRP 5 HE1 0.00 0.06 -0.29 -0.04 10.20 9.93 1cirA10 TRP 5 HE3 0.00 0.07 -0.24 -0.04 7.59 7.39 1cirA10 TRP 5 HZ2 0.00 0.15 -0.10 -0.04 7.44 7.45 1cirA10 TRP 5 HZ3 0.00 -0.09 -0.02 -0.04 7.13 6.99 1cirA10 TRP 5 HH2 0.00 -0.00 -0.04 -0.04 7.19 7.11 1cirA10 PRO 6 HA 0.09 0.20 0.42 -0.51 4.44 4.64 1cirA10 PRO 6 HB2 0.02 0.06 -0.02 -0.04 2.28 2.31 1cirA10 PRO 6 HB3 0.02 0.09 0.04 -0.04 2.02 2.13 1cirA10 PRO 6 HG2 -0.00 0.06 0.06 -0.04 2.03 2.11 1cirA10 PRO 6 HG3 -0.03 0.09 0.04 -0.04 2.03 2.10 1cirA10 PRO 6 HD2 -0.01 0.07 0.18 -0.04 3.68 3.87 1cirA10 PRO 6 HD3 -0.06 -0.04 -0.08 -0.04 3.65 3.42 1cirA10 GLU 7 H 0.06 0.12 -0.11 -0.55 8.60 8.12 1cirA10 GLU 7 HA 0.04 0.13 0.38 -0.75 4.29 4.09 1cirA10 GLU 7 HB2 0.06 0.00 -0.08 -0.04 2.09 2.03 1cirA10 GLU 7 HB3 0.04 0.06 0.08 -0.04 1.99 2.12 1cirA10 GLU 7 HG2 0.02 -0.09 0.07 -0.04 2.34 2.30 1cirA10 GLU 7 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 1cirA10 LEU 8 H 0.13 0.11 -1.13 -0.55 8.37 6.94 1cirA10 LEU 8 HA 0.06 0.09 0.47 -0.75 4.35 4.21 1cirA10 LEU 8 HB2 0.07 -0.07 0.00 -0.04 1.64 1.60 1cirA10 LEU 8 HB3 0.23 -0.07 0.04 -0.04 1.64 1.80 1cirA10 LEU 8 HG 0.04 -0.01 -0.05 -0.04 1.64 1.57 1cirA10 LEU 8 HD13 0.10 -0.06 -0.21 -0.04 0.93 0.72 1cirA10 LEU 8 HD23 -0.01 -0.06 -0.14 -0.04 0.89 0.64 1cirA10 VAL 9 H 0.06 0.34 -0.49 -0.55 8.24 7.61 1cirA10 VAL 9 HA 0.03 -0.04 0.33 -0.75 4.13 3.69 1cirA10 VAL 9 HB 0.03 0.05 0.05 -0.04 2.12 2.21 1cirA10 VAL 9 HG13 0.02 -0.01 -0.12 -0.04 0.97 0.81 1cirA10 VAL 9 HG23 0.04 0.04 0.12 -0.04 0.95 1.11 1cirA10 GLY 10 H 0.01 0.09 0.16 -0.55 8.43 8.14 1cirA10 GLY 10 HA2 0.01 -0.03 0.38 -0.51 4.01 3.86 1cirA10 GLY 10 HA3 0.01 0.06 0.42 -0.51 4.01 3.99 1cirA10 LYS 11 H 0.01 0.27 -0.60 -0.55 8.42 7.55 1cirA10 LYS 11 HA 0.00 0.13 0.68 -0.75 4.32 4.38 1cirA10 LYS 11 HB2 0.01 0.36 0.09 -0.04 1.87 2.29 1cirA10 LYS 11 HB3 -0.01 -0.11 0.17 -0.04 1.79 1.80 1cirA10 LYS 11 HG2 -0.00 -0.14 0.12 -0.04 1.46 1.39 1cirA10 LYS 11 HG3 0.00 0.01 0.12 -0.04 1.46 1.55 1cirA10 LYS 11 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 1cirA10 LYS 11 HD3 0.02 0.17 0.00 -0.04 1.68 1.83 1cirA10 LYS 11 HE2 0.01 -0.10 0.03 -0.04 2.99 2.89 1cirA10 LYS 11 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 1cirA10 SER 12 H -0.02 0.13 0.18 -0.55 8.46 8.20 1cirA10 SER 12 HA -0.02 0.26 0.81 -0.75 4.49 4.79 1cirA10 SER 12 HB2 -0.02 0.02 -0.00 -0.04 3.95 3.91 1cirA10 SER 12 HB3 -0.02 -0.20 0.05 -0.04 3.93 3.72 1cirA10 VAL 13 H -0.03 0.24 0.13 -0.55 8.24 8.03 1cirA10 VAL 13 HA -0.08 0.07 0.36 -0.75 4.13 3.73 1cirA10 VAL 13 HB -0.04 0.00 0.07 -0.04 2.12 2.12 1cirA10 VAL 13 HG13 -0.07 -0.02 0.01 -0.04 0.97 0.85 1cirA10 VAL 13 HG23 -0.04 0.03 0.06 -0.04 0.95 0.95 1cirA10 GLU 14 H -0.04 0.04 -0.36 -0.55 8.60 7.70 1cirA10 GLU 14 HA -0.04 0.08 0.30 -0.75 4.29 3.88 1cirA10 GLU 14 HB2 -0.02 0.08 -0.02 -0.04 2.09 2.09 1cirA10 GLU 14 HB3 -0.02 0.05 0.07 -0.04 1.99 2.04 1cirA10 GLU 14 HG2 -0.03 -0.16 -0.13 -0.04 2.34 1.98 1cirA10 GLU 14 HG3 -0.02 0.08 0.04 -0.04 2.34 2.40 1cirA10 GLU 15 H -0.03 0.08 -0.09 -0.55 8.60 8.01 1cirA10 GLU 15 HA -0.03 0.03 0.42 -0.75 4.29 3.97 1cirA10 GLU 15 HB2 -0.02 -0.07 0.16 -0.04 2.09 2.12 1cirA10 GLU 15 HB3 -0.02 0.06 -0.02 -0.04 1.99 1.97 1cirA10 GLU 15 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 1cirA10 GLU 15 HG3 -0.00 -0.01 0.11 -0.04 2.34 2.40 1cirA10 ALA 16 H -0.09 0.32 -0.36 -0.55 8.40 7.72 1cirA10 ALA 16 HA -0.30 0.00 0.35 -0.75 4.34 3.64 1cirA10 ALA 16 HB3 -0.18 -0.01 0.05 -0.04 1.41 1.23 1cirA10 LYS 17 H -0.14 0.21 0.11 -0.55 8.42 8.04 1cirA10 LYS 17 HA -0.17 0.02 0.24 -0.75 4.32 3.66 1cirA10 LYS 17 HB2 -0.08 0.02 0.07 -0.04 1.87 1.84 1cirA10 LYS 17 HB3 -0.07 0.01 -0.08 -0.04 1.79 1.62 1cirA10 LYS 17 HG2 -0.12 0.03 0.03 -0.04 1.46 1.36 1cirA10 LYS 17 HG3 -0.07 -0.08 0.02 -0.04 1.46 1.28 1cirA10 LYS 17 HD2 -0.06 0.00 0.00 -0.04 1.69 1.60 1cirA10 LYS 17 HD3 -0.07 0.04 0.09 -0.04 1.68 1.69 1cirA10 LYS 17 HE2 -0.04 0.00 0.05 -0.04 2.99 2.96 1cirA10 LYS 17 HE3 -0.05 -0.06 0.03 -0.04 2.99 2.87 1cirA10 LYS 18 H -0.08 0.40 -0.51 -0.55 8.42 7.67 1cirA10 LYS 18 HA -0.04 -0.06 0.32 -0.75 4.32 3.79 1cirA10 LYS 18 HB2 -0.03 0.01 0.11 -0.04 1.87 1.91 1cirA10 LYS 18 HB3 -0.04 -0.04 0.28 -0.04 1.79 1.94 1cirA10 LYS 18 HG2 -0.01 -0.07 0.01 -0.04 1.46 1.35 1cirA10 LYS 18 HG3 -0.01 0.03 -0.25 -0.04 1.46 1.19 1cirA10 LYS 18 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.59 1cirA10 LYS 18 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.60 1cirA10 LYS 18 HE2 -0.01 -0.02 -0.13 -0.04 2.99 2.78 1cirA10 LYS 18 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1cirA10 VAL 19 H -0.05 0.45 0.12 -0.55 8.24 8.22 1cirA10 VAL 19 HA 0.04 -0.01 0.54 -0.75 4.13 3.95 1cirA10 VAL 19 HB 0.08 -0.01 0.12 -0.04 2.12 2.27 1cirA10 VAL 19 HG13 0.14 -0.04 0.05 -0.04 0.97 1.08 1cirA10 VAL 19 HG23 0.02 0.07 0.15 -0.04 0.95 1.15 1cirA10 ILE 20 H -0.26 0.36 0.07 -0.55 8.25 7.88 1cirA10 ILE 20 HA -0.06 -0.08 0.15 -0.75 4.18 3.43 1cirA10 ILE 20 HB -0.49 0.06 -0.37 -0.04 1.89 1.05 1cirA10 ILE 20 HG12 -3.53 -0.03 -0.11 -0.04 1.49 -2.22 1cirA10 ILE 20 HG13 -0.94 0.03 0.09 -0.04 1.21 0.35 1cirA10 ILE 20 HG23 -0.89 -0.01 -0.30 -0.04 0.93 -0.32 1cirA10 ILE 20 HD13 -0.71 -0.04 -0.18 -0.04 0.88 -0.10 1cirA10 LEU 21 H -0.09 0.33 -0.89 -0.55 8.37 7.17 1cirA10 LEU 21 HA -0.03 -0.13 0.32 -0.75 4.35 3.75 1cirA10 LEU 21 HB2 -0.04 -0.03 0.15 -0.04 1.64 1.68 1cirA10 LEU 21 HB3 -0.01 0.27 0.21 -0.04 1.64 2.06 1cirA10 LEU 21 HG 0.01 0.02 -0.44 -0.04 1.64 1.19 1cirA10 LEU 21 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.81 1cirA10 LEU 21 HD23 -0.01 -0.04 -0.01 -0.04 0.89 0.80 1cirA10 GLN 22 H 0.05 0.31 -0.07 -0.55 8.47 8.22 1cirA10 GLN 22 HA 0.06 0.07 0.85 -0.75 4.36 4.59 1cirA10 GLN 22 HB2 0.04 -0.07 0.11 -0.04 2.15 2.19 1cirA10 GLN 22 HB3 0.05 0.04 0.01 -0.04 2.02 2.08 1cirA10 GLN 22 HG2 0.03 0.20 0.10 -0.04 2.40 2.69 1cirA10 GLN 22 HG3 0.03 -0.01 0.04 -0.04 2.39 2.41 1cirA10 GLN 22 HE21 0.02 0.02 0.03 -0.04 6.97 7.01 1cirA10 GLN 22 HE22 0.02 -0.08 0.01 -0.04 7.69 7.59 1cirA10 ASP 23 H 0.10 0.03 0.10 -0.55 8.40 8.08 1cirA10 ASP 23 HA 0.11 -0.14 0.39 -0.75 4.63 4.24 1cirA10 ASP 23 HB2 0.15 0.32 0.21 -0.04 2.71 3.35 1cirA10 ASP 23 HB3 0.35 -0.19 -0.07 -0.04 2.70 2.75 1cirA10 LYS 24 H 0.12 0.09 0.25 -0.55 8.42 8.32 1cirA10 LYS 24 HA 0.01 -0.03 0.41 -0.75 4.32 3.96 1cirA10 LYS 24 HB2 0.05 -0.03 0.21 -0.04 1.87 2.06 1cirA10 LYS 24 HB3 0.00 -0.08 0.19 -0.04 1.79 1.86 1cirA10 LYS 24 HG2 -0.07 -0.06 -0.02 -0.04 1.46 1.28 1cirA10 LYS 24 HG3 -0.03 0.17 0.17 -0.04 1.46 1.73 1cirA10 LYS 24 HD2 -0.21 -0.06 0.14 -0.04 1.69 1.52 1cirA10 LYS 24 HD3 0.04 0.03 0.11 -0.04 1.68 1.82 1cirA10 LYS 24 HE2 -0.06 -0.02 0.02 -0.04 2.99 2.89 1cirA10 LYS 24 HE3 -0.07 -0.04 0.03 -0.04 2.99 2.86 1cirA10 PRO 25 HA 0.02 0.09 0.50 -0.51 4.44 4.55 1cirA10 PRO 25 HB2 0.02 0.04 0.06 -0.04 2.28 2.36 1cirA10 PRO 25 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 1cirA10 PRO 25 HG2 0.03 -0.02 0.10 -0.04 2.03 2.10 1cirA10 PRO 25 HG3 0.02 0.02 0.09 -0.04 2.03 2.11 1cirA10 PRO 25 HD2 0.04 0.10 0.19 -0.04 3.68 3.97 1cirA10 PRO 25 HD3 0.01 0.08 0.19 -0.04 3.65 3.89 1cirA10 GLU 26 H 0.04 0.03 -0.04 -0.55 8.60 8.09 1cirA10 GLU 26 HA 0.05 0.25 0.62 -0.75 4.29 4.46 1cirA10 GLU 26 HB2 0.03 -0.11 0.19 -0.04 2.09 2.15 1cirA10 GLU 26 HB3 0.03 0.01 0.12 -0.04 1.99 2.11 1cirA10 GLU 26 HG2 0.02 0.32 -0.18 -0.04 2.34 2.47 1cirA10 GLU 26 HG3 0.02 -0.25 -0.74 -0.04 2.34 1.34 1cirA10 ALA 27 H 0.11 0.33 0.02 -0.55 8.40 8.31 1cirA10 ALA 27 HA 0.08 -0.05 0.80 -0.75 4.34 4.42 1cirA10 ALA 27 HB3 0.23 -0.00 0.10 -0.04 1.41 1.69 1cirA10 GLN 28 H 0.04 0.02 0.19 -0.55 8.47 8.18 1cirA10 GLN 28 HA -0.02 0.19 0.56 -0.75 4.36 4.34 1cirA10 GLN 28 HB2 0.01 0.01 0.11 -0.04 2.15 2.24 1cirA10 GLN 28 HB3 -0.01 -0.07 -0.05 -0.04 2.02 1.84 1cirA10 GLN 28 HG2 -0.02 -0.07 0.07 -0.04 2.40 2.34 1cirA10 GLN 28 HG3 -0.01 0.12 -0.01 -0.04 2.39 2.45 1cirA10 GLN 28 HE21 -0.01 -0.03 -0.05 -0.04 6.97 6.84 1cirA10 GLN 28 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 1cirA10 ILE 29 H -0.06 0.17 0.06 -0.55 8.25 7.87 1cirA10 ILE 29 HA -0.06 0.10 0.68 -0.75 4.18 4.15 1cirA10 ILE 29 HB -0.26 0.17 -0.39 -0.04 1.89 1.37 1cirA10 ILE 29 HG12 -0.14 -0.05 -0.32 -0.04 1.49 0.94 1cirA10 ILE 29 HG13 -0.10 -0.01 0.01 -0.04 1.21 1.06 1cirA10 ILE 29 HG23 -0.20 -0.03 -0.16 -0.04 0.93 0.51 1cirA10 ILE 29 HD13 -0.33 -0.01 -0.12 -0.04 0.88 0.38 1cirA10 ILE 30 H -0.04 0.16 0.08 -0.55 8.25 7.91 1cirA10 ILE 30 HA -0.03 0.10 0.67 -0.75 4.18 4.16 1cirA10 ILE 30 HB -0.02 -0.01 0.09 -0.04 1.89 1.92 1cirA10 ILE 30 HG12 -0.01 -0.03 -0.09 -0.04 1.49 1.32 1cirA10 ILE 30 HG13 -0.01 0.01 -0.02 -0.04 1.21 1.15 1cirA10 ILE 30 HG23 -0.02 -0.00 -0.18 -0.04 0.93 0.69 1cirA10 ILE 30 HD13 -0.02 0.02 0.00 -0.04 0.88 0.84 1cirA10 VAL 31 H -0.03 0.16 0.16 -0.55 8.24 7.98 1cirA10 VAL 31 HA -0.04 0.19 0.96 -0.75 4.13 4.49 1cirA10 VAL 31 HB -0.06 0.01 -0.05 -0.04 2.12 1.98 1cirA10 VAL 31 HG13 -0.03 -0.01 0.09 -0.04 0.97 0.97 1cirA10 VAL 31 HG23 -0.04 -0.01 -0.05 -0.04 0.95 0.81 1cirA10 LEU 32 H -0.02 0.24 0.15 -0.55 8.37 8.19 1cirA10 LEU 32 HA -0.01 0.15 0.76 -0.75 4.35 4.49 1cirA10 LEU 32 HB2 -0.01 0.18 -0.00 -0.04 1.64 1.77 1cirA10 LEU 32 HB3 -0.01 0.01 -0.07 -0.04 1.64 1.53 1cirA10 LEU 32 HG -0.01 -0.01 -0.13 -0.04 1.64 1.44 1cirA10 LEU 32 HD13 -0.00 0.01 -0.10 -0.04 0.93 0.80 1cirA10 LEU 32 HD23 -0.02 0.00 -0.42 -0.04 0.89 0.42 1cirA10 PRO 33 HA -0.01 0.06 0.54 -0.51 4.44 4.52 1cirA10 PRO 33 HB2 -0.01 -0.10 0.06 -0.04 2.28 2.19 1cirA10 PRO 33 HB3 -0.01 0.04 0.11 -0.04 2.02 2.13 1cirA10 PRO 33 HG2 -0.01 0.09 0.09 -0.04 2.03 2.15 1cirA10 PRO 33 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 1cirA10 PRO 33 HD2 -0.01 0.18 0.21 -0.04 3.68 4.02 1cirA10 PRO 33 HD3 -0.01 0.15 0.21 -0.04 3.65 3.96 1cirA10 VAL 34 H -0.00 0.11 0.17 -0.55 8.24 7.97 1cirA10 VAL 34 HA -0.00 0.13 0.38 -0.75 4.13 3.88 1cirA10 VAL 34 HB 0.00 0.02 0.15 -0.04 2.12 2.24 1cirA10 VAL 34 HG13 -0.00 0.00 0.08 -0.04 0.97 1.00 1cirA10 VAL 34 HG23 -0.00 -0.00 -0.07 -0.04 0.95 0.83 1cirA10 GLY 35 H -0.00 -0.16 -0.82 -0.55 8.43 6.90 1cirA10 GLY 35 HA2 -0.00 -0.00 0.26 -0.51 4.01 3.76 1cirA10 GLY 35 HA3 -0.00 -0.05 0.29 -0.51 4.01 3.73 1cirA10 THR 36 H -0.00 0.01 0.08 -0.55 8.28 7.82 1cirA10 THR 36 HA 0.00 -0.05 0.31 -0.75 4.39 3.90 1cirA10 THR 36 HB -0.00 0.06 -0.16 -0.04 4.32 4.17 1cirA10 THR 36 HG23 -0.00 -0.01 0.02 -0.04 1.22 1.19 1cirA10 ILE 37 H 0.00 -0.09 0.04 -0.55 8.25 7.64 1cirA10 ILE 37 HA -0.00 0.30 0.86 -0.75 4.18 4.59 1cirA10 ILE 37 HB 0.00 -0.25 0.22 -0.04 1.89 1.82 1cirA10 ILE 37 HG12 0.00 -0.03 -0.04 -0.04 1.49 1.39 1cirA10 ILE 37 HG13 0.00 0.37 -0.38 -0.04 1.21 1.16 1cirA10 ILE 37 HG23 0.00 -0.00 -0.04 -0.04 0.93 0.85 1cirA10 ILE 37 HD13 0.00 0.00 0.01 -0.04 0.88 0.85 1cirA10 VAL 38 H 0.00 0.04 0.14 -0.55 8.24 7.88 1cirA10 VAL 38 HA 0.00 0.24 0.74 -0.75 4.13 4.35 1cirA10 VAL 38 HB 0.00 -0.08 0.12 -0.04 2.12 2.12 1cirA10 VAL 38 HG13 0.00 0.02 -0.01 -0.04 0.97 0.93 1cirA10 VAL 38 HG23 0.00 0.02 -0.01 -0.04 0.95 0.92 1cirA10 THR 39 H 0.00 0.01 0.04 -0.55 8.28 7.79 1cirA10 THR 39 HA 0.00 0.31 0.72 -0.75 4.39 4.66 1cirA10 THR 39 HB 0.00 0.06 -0.05 -0.04 4.32 4.28 1cirA10 THR 39 HG23 0.00 -0.01 0.06 -0.04 1.22 1.23