============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 16 1.000 6.000 4.188 -1.108 -99.200 -91.000 HIS 17 0.900 7.207 2.571 2.805 -99.200 -91.000 TYR 19 0.840 13.810 -0.927 -4.442 -99.200 -91.000 HIS 27 0.900 7.356 7.011 7.886 -99.200 -91.000 PHE 70 1.000 1.667 3.270 -3.719 -99.200 -91.000 TYR 73 0.840 6.645 3.337 -6.392 -99.200 -91.000 PHE 76 1.000 9.443 7.755 -12.029 -99.200 -91.000 TYR 84 0.840 7.989 1.173 -18.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cnpA2 MET 1 HA 0.02 -0.11 0.16 -0.75 4.52 3.83 1cnpA2 MET 1 HB2 0.02 0.04 -0.11 -0.04 2.15 2.06 1cnpA2 MET 1 HB3 0.02 -0.13 -0.22 -0.04 2.03 1.66 1cnpA2 MET 1 HG2 0.02 -0.01 0.00 -0.04 2.63 2.60 1cnpA2 MET 1 HG3 0.02 0.03 -0.01 -0.04 2.56 2.57 1cnpA2 MET 1 HE3 0.03 -0.04 -0.00 -0.04 2.10 2.05 1cnpA2 ALA 2 H 0.01 -0.03 0.05 -0.55 8.40 7.89 1cnpA2 ALA 2 HA 0.01 0.24 0.63 -0.75 4.34 4.47 1cnpA2 ALA 2 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 1cnpA2 SER 3 H 0.01 0.01 0.18 -0.55 8.46 8.12 1cnpA2 SER 3 HA 0.01 0.22 0.35 -0.75 4.49 4.32 1cnpA2 SER 3 HB2 0.01 0.09 0.17 -0.04 3.95 4.18 1cnpA2 SER 3 HB3 0.01 0.10 0.17 -0.04 3.93 4.17 1cnpA2 PRO 4 HA 0.02 0.15 0.46 -0.51 4.44 4.55 1cnpA2 PRO 4 HB2 0.01 0.01 0.06 -0.04 2.28 2.32 1cnpA2 PRO 4 HB3 0.01 0.09 0.10 -0.04 2.02 2.18 1cnpA2 PRO 4 HG2 0.01 0.08 0.10 -0.04 2.03 2.17 1cnpA2 PRO 4 HG3 0.01 0.11 0.11 -0.04 2.03 2.22 1cnpA2 PRO 4 HD2 0.01 0.07 0.25 -0.04 3.68 3.96 1cnpA2 PRO 4 HD3 0.01 0.21 0.22 -0.04 3.65 4.05 1cnpA2 LEU 5 H 0.02 0.09 -0.30 -0.55 8.37 7.63 1cnpA2 LEU 5 HA 0.02 0.13 0.48 -0.75 4.35 4.23 1cnpA2 LEU 5 HB2 0.02 0.06 0.08 -0.04 1.64 1.75 1cnpA2 LEU 5 HB3 0.02 -0.06 0.07 -0.04 1.64 1.63 1cnpA2 LEU 5 HG 0.02 -0.00 -0.20 -0.04 1.64 1.42 1cnpA2 LEU 5 HD13 0.03 0.01 0.03 -0.04 0.93 0.95 1cnpA2 LEU 5 HD23 0.02 0.02 -0.01 -0.04 0.89 0.87 1cnpA2 ASP 6 H 0.02 0.03 -0.20 -0.55 8.40 7.70 1cnpA2 ASP 6 HA 0.03 0.05 0.41 -0.75 4.63 4.37 1cnpA2 ASP 6 HB2 0.02 0.17 -0.04 -0.04 2.71 2.82 1cnpA2 ASP 6 HB3 0.02 0.06 0.04 -0.04 2.70 2.77 1cnpA2 GLN 7 H 0.02 0.66 -0.27 -0.55 8.47 8.33 1cnpA2 GLN 7 HA 0.03 0.04 0.32 -0.75 4.36 3.99 1cnpA2 GLN 7 HB2 0.03 0.07 0.07 -0.04 2.15 2.28 1cnpA2 GLN 7 HB3 0.03 -0.02 -0.01 -0.04 2.02 1.98 1cnpA2 GLN 7 HG2 0.02 0.12 -0.28 -0.04 2.40 2.21 1cnpA2 GLN 7 HG3 0.02 -0.02 -0.07 -0.04 2.39 2.28 1cnpA2 GLN 7 HE21 0.02 0.43 -0.27 -0.04 6.97 7.10 1cnpA2 GLN 7 HE22 0.02 0.46 -0.29 -0.04 7.69 7.84 1cnpA2 ALA 8 H 0.03 0.59 -0.22 -0.55 8.40 8.25 1cnpA2 ALA 8 HA 0.05 0.00 0.42 -0.75 4.34 4.05 1cnpA2 ALA 8 HB3 0.04 0.03 0.13 -0.04 1.41 1.56 1cnpA2 ILE 9 H 0.05 0.69 -0.04 -0.55 8.25 8.40 1cnpA2 ILE 9 HA 0.10 -0.04 0.41 -0.75 4.18 3.90 1cnpA2 ILE 9 HB 0.04 0.11 0.20 -0.04 1.89 2.20 1cnpA2 ILE 9 HG12 0.06 -0.04 0.03 -0.04 1.49 1.50 1cnpA2 ILE 9 HG13 0.05 0.09 0.07 -0.04 1.21 1.38 1cnpA2 ILE 9 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.84 1cnpA2 ILE 9 HD13 0.03 -0.03 -0.06 -0.04 0.88 0.78 1cnpA2 GLY 10 H 0.05 0.70 -0.12 -0.55 8.43 8.52 1cnpA2 GLY 10 HA2 0.06 -0.04 0.36 -0.51 4.01 3.88 1cnpA2 GLY 10 HA3 0.05 0.10 0.30 -0.51 4.01 3.95 1cnpA2 LEU 11 H 0.07 0.75 -0.06 -0.55 8.37 8.58 1cnpA2 LEU 11 HA 0.09 -0.01 0.36 -0.75 4.35 4.04 1cnpA2 LEU 11 HB2 0.06 0.04 0.11 -0.04 1.64 1.81 1cnpA2 LEU 11 HB3 0.07 0.07 0.21 -0.04 1.64 1.95 1cnpA2 LEU 11 HG 0.08 -0.03 -0.16 -0.04 1.64 1.49 1cnpA2 LEU 11 HD13 0.07 -0.01 0.02 -0.04 0.93 0.96 1cnpA2 LEU 11 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.87 1cnpA2 LEU 12 H 0.13 0.77 0.01 -0.55 8.37 8.74 1cnpA2 LEU 12 HA 0.27 -0.01 0.36 -0.75 4.35 4.21 1cnpA2 LEU 12 HB2 0.22 0.14 0.17 -0.04 1.64 2.13 1cnpA2 LEU 12 HB3 0.42 -0.07 -0.02 -0.04 1.64 1.93 1cnpA2 LEU 12 HG 0.07 -0.05 0.01 -0.04 1.64 1.63 1cnpA2 LEU 12 HD13 0.07 0.03 0.00 -0.04 0.93 0.99 1cnpA2 LEU 12 HD23 0.08 -0.02 -0.08 -0.04 0.89 0.83 1cnpA2 ILE 13 H 0.18 0.76 -0.01 -0.55 8.25 8.62 1cnpA2 ILE 13 HA 0.22 -0.04 0.51 -0.75 4.18 4.11 1cnpA2 ILE 13 HB 0.07 0.12 0.10 -0.04 1.89 2.14 1cnpA2 ILE 13 HG12 -0.26 -0.08 0.04 -0.04 1.49 1.14 1cnpA2 ILE 13 HG13 0.04 0.13 0.11 -0.04 1.21 1.45 1cnpA2 ILE 13 HG23 0.09 -0.02 -0.03 -0.04 0.93 0.93 1cnpA2 ILE 13 HD13 -0.05 -0.02 -0.02 -0.04 0.88 0.75 1cnpA2 GLY 14 H 0.13 0.68 -0.14 -0.55 8.43 8.55 1cnpA2 GLY 14 HA2 0.10 -0.04 0.42 -0.51 4.01 3.99 1cnpA2 GLY 14 HA3 0.11 0.10 0.35 -0.51 4.01 4.07 1cnpA2 ILE 15 H 0.15 0.78 0.04 -0.55 8.25 8.67 1cnpA2 ILE 15 HA 0.10 -0.02 0.31 -0.75 4.18 3.82 1cnpA2 ILE 15 HB 0.18 0.08 0.10 -0.04 1.89 2.22 1cnpA2 ILE 15 HG12 0.13 -0.05 0.01 -0.04 1.49 1.54 1cnpA2 ILE 15 HG13 0.12 0.09 0.09 -0.04 1.21 1.47 1cnpA2 ILE 15 HG23 -0.15 -0.02 -0.08 -0.04 0.93 0.63 1cnpA2 ILE 15 HD13 0.07 -0.02 -0.05 -0.04 0.88 0.84 1cnpA2 PHE 16 H 0.13 0.54 -0.30 -0.55 8.34 8.16 1cnpA2 PHE 16 HA -0.79 -0.05 0.48 -0.75 4.62 3.51 1cnpA2 PHE 16 HB2 -0.64 -0.02 0.10 -0.04 3.15 2.54 1cnpA2 PHE 16 HB3 -0.16 0.09 0.26 -0.04 3.06 3.22 1cnpA2 PHE 16 HD2 -0.54 0.01 -0.02 -0.04 7.28 6.68 1cnpA2 PHE 16 HE2 -0.10 -0.01 -0.10 -0.04 7.38 7.13 1cnpA2 PHE 16 HZ 0.00 0.14 0.14 -0.04 7.32 7.56 1cnpA2 HIS 17 H -0.09 0.71 0.13 -0.55 8.41 8.62 1cnpA2 HIS 17 HA -0.56 0.05 0.12 -0.75 4.63 3.48 1cnpA2 HIS 17 HB2 -0.10 -0.01 0.16 -0.04 3.26 3.27 1cnpA2 HIS 17 HB3 -0.09 0.09 0.04 -0.04 3.20 3.19 1cnpA2 HIS 17 HD2 0.03 -0.05 0.05 -0.04 6.97 6.94 1cnpA2 HIS 17 HE1 -0.44 0.20 -0.10 -0.04 7.75 7.37 1cnpA2 LYS 18 H 0.09 0.73 0.05 -0.55 8.42 8.73 1cnpA2 LYS 18 HA 0.04 0.21 0.51 -0.75 4.32 4.34 1cnpA2 LYS 18 HB2 0.11 0.07 0.17 -0.04 1.87 2.19 1cnpA2 LYS 18 HB3 0.13 -0.03 -0.00 -0.04 1.79 1.84 1cnpA2 LYS 18 HG2 0.03 -0.03 0.06 -0.04 1.46 1.48 1cnpA2 LYS 18 HG3 0.04 -0.06 0.02 -0.04 1.46 1.42 1cnpA2 LYS 18 HD2 -0.04 -0.06 -0.00 -0.04 1.69 1.55 1cnpA2 LYS 18 HD3 -0.04 0.03 0.04 -0.04 1.68 1.66 1cnpA2 LYS 18 HE2 -0.01 -0.09 0.01 -0.04 2.99 2.86 1cnpA2 LYS 18 HE3 -0.03 -0.05 0.06 -0.04 2.99 2.93 1cnpA2 TYR 19 H 0.32 0.34 -0.37 -0.55 8.29 8.03 1cnpA2 TYR 19 HA -0.02 0.02 0.32 -0.75 4.56 4.12 1cnpA2 TYR 19 HB2 -0.06 0.34 0.09 -0.04 3.06 3.39 1cnpA2 TYR 19 HB3 -0.02 -0.18 0.06 -0.04 2.98 2.79 1cnpA2 TYR 19 HD2 0.02 -0.01 0.02 -0.04 7.15 7.13 1cnpA2 TYR 19 HE2 0.05 -0.05 -0.03 -0.04 6.85 6.77 1cnpA2 SER 20 H 0.01 0.53 -0.73 -0.55 8.46 7.72 1cnpA2 SER 20 HA -0.03 -0.11 0.63 -0.75 4.49 4.23 1cnpA2 SER 20 HB2 0.01 0.08 -0.13 -0.04 3.95 3.87 1cnpA2 SER 20 HB3 -0.06 -0.34 0.09 -0.04 3.93 3.59 1cnpA2 GLY 21 H -0.02 0.76 -0.26 -0.55 8.43 8.36 1cnpA2 GLY 21 HA2 -0.05 0.01 0.37 -0.51 4.01 3.84 1cnpA2 GLY 21 HA3 -0.04 0.01 0.74 -0.51 4.01 4.21 1cnpA2 LYS 22 H -0.05 0.01 -0.13 -0.55 8.42 7.70 1cnpA2 LYS 22 HA -0.03 0.24 0.78 -0.75 4.32 4.55 1cnpA2 LYS 22 HB2 -0.06 -0.12 0.19 -0.04 1.87 1.83 1cnpA2 LYS 22 HB3 -0.04 -0.02 0.18 -0.04 1.79 1.87 1cnpA2 LYS 22 HG2 -0.04 -0.01 0.02 -0.04 1.46 1.39 1cnpA2 LYS 22 HG3 -0.03 0.02 0.04 -0.04 1.46 1.45 1cnpA2 LYS 22 HD2 -0.03 0.11 -0.11 -0.04 1.69 1.63 1cnpA2 LYS 22 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.60 1cnpA2 LYS 22 HE2 -0.02 0.03 0.00 -0.04 2.99 2.96 1cnpA2 LYS 22 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.92 1cnpA2 GLU 23 H -0.05 0.05 0.12 -0.55 8.60 8.17 1cnpA2 GLU 23 HA 0.00 0.29 0.65 -0.75 4.29 4.47 1cnpA2 GLU 23 HB2 -0.03 -0.03 -0.01 -0.04 2.09 1.98 1cnpA2 GLU 23 HB3 -0.01 0.04 0.03 -0.04 1.99 2.00 1cnpA2 GLU 23 HG2 -0.00 0.01 -0.07 -0.04 2.34 2.24 1cnpA2 GLU 23 HG3 0.00 0.14 -0.21 -0.04 2.34 2.24 1cnpA2 GLY 24 H -0.14 -0.12 0.07 -0.55 8.43 7.69 1cnpA2 GLY 24 HA2 -0.80 0.19 0.23 -0.51 4.01 3.12 1cnpA2 GLY 24 HA3 -0.24 0.06 0.33 -0.51 4.01 3.64 1cnpA2 ASP 25 H -0.20 0.06 -0.06 -0.55 8.40 7.66 1cnpA2 ASP 25 HA -0.13 0.17 0.62 -0.75 4.63 4.53 1cnpA2 ASP 25 HB2 -0.09 0.10 0.05 -0.04 2.71 2.72 1cnpA2 ASP 25 HB3 -0.08 -0.02 0.09 -0.04 2.70 2.66 1cnpA2 LYS 26 H -0.19 0.02 -0.01 -0.55 8.42 7.68 1cnpA2 LYS 26 HA -0.25 0.05 0.67 -0.75 4.32 4.04 1cnpA2 LYS 26 HB2 -0.08 0.08 0.24 -0.04 1.87 2.07 1cnpA2 LYS 26 HB3 -0.07 0.00 0.13 -0.04 1.79 1.81 1cnpA2 LYS 26 HG2 -0.08 -0.10 0.16 -0.04 1.46 1.40 1cnpA2 LYS 26 HG3 -0.05 0.06 0.23 -0.04 1.46 1.66 1cnpA2 LYS 26 HD2 -0.06 0.01 0.03 -0.04 1.69 1.63 1cnpA2 LYS 26 HD3 -0.09 -0.14 -0.11 -0.04 1.68 1.29 1cnpA2 LYS 26 HE2 -0.03 0.01 0.10 -0.04 2.99 3.03 1cnpA2 LYS 26 HE3 -0.04 -0.04 0.04 -0.04 2.99 2.91 1cnpA2 HIS 27 H -0.52 0.18 0.13 -0.55 8.41 7.65 1cnpA2 HIS 27 HA 0.10 0.07 0.31 -0.75 4.63 4.36 1cnpA2 HIS 27 HB2 0.06 -0.04 0.09 -0.04 3.26 3.33 1cnpA2 HIS 27 HB3 0.10 -0.04 0.05 -0.04 3.20 3.27 1cnpA2 HIS 27 HD2 -0.13 -0.06 -0.13 -0.04 6.97 6.60 1cnpA2 HIS 27 HE1 -0.03 -0.05 0.10 -0.04 7.75 7.73 1cnpA2 THR 28 H 0.05 0.03 -0.14 -0.55 8.28 7.67 1cnpA2 THR 28 HA 0.17 0.17 0.74 -0.75 4.39 4.72 1cnpA2 THR 28 HB 0.07 0.07 -0.19 -0.04 4.32 4.22 1cnpA2 THR 28 HG23 0.12 -0.03 -0.27 -0.04 1.22 0.99 1cnpA2 LEU 29 H 0.06 0.55 0.21 -0.55 8.37 8.64 1cnpA2 LEU 29 HA -0.05 0.15 0.52 -0.75 4.35 4.21 1cnpA2 LEU 29 HB2 0.05 -0.08 0.16 -0.04 1.64 1.73 1cnpA2 LEU 29 HB3 0.03 -0.08 -0.07 -0.04 1.64 1.48 1cnpA2 LEU 29 HG -0.09 0.08 -0.18 -0.04 1.64 1.41 1cnpA2 LEU 29 HD13 -0.30 0.02 -0.13 -0.04 0.93 0.48 1cnpA2 LEU 29 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 1cnpA2 SER 30 H -0.00 0.28 0.15 -0.55 8.46 8.34 1cnpA2 SER 30 HA 0.01 0.15 0.24 -0.75 4.49 4.13 1cnpA2 SER 30 HB2 -0.00 -0.02 0.23 -0.04 3.95 4.11 1cnpA2 SER 30 HB3 -0.02 0.05 0.14 -0.04 3.93 4.06 1cnpA2 LYS 31 H 0.02 0.68 -0.22 -0.55 8.42 8.34 1cnpA2 LYS 31 HA 0.03 0.26 0.41 -0.75 4.32 4.27 1cnpA2 LYS 31 HB2 0.01 0.03 0.07 -0.04 1.87 1.93 1cnpA2 LYS 31 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.74 1cnpA2 LYS 31 HG2 0.01 0.14 -0.16 -0.04 1.46 1.42 1cnpA2 LYS 31 HG3 0.01 -0.13 -0.32 -0.04 1.46 0.98 1cnpA2 LYS 31 HD2 0.01 -0.05 -0.06 -0.04 1.69 1.54 1cnpA2 LYS 31 HD3 0.01 0.02 -0.05 -0.04 1.68 1.62 1cnpA2 LYS 31 HE2 0.01 -0.07 -0.05 -0.04 2.99 2.85 1cnpA2 LYS 31 HE3 0.01 -0.06 -0.01 -0.04 2.99 2.89 1cnpA2 LYS 32 H 0.02 0.65 0.47 -0.55 8.42 9.01 1cnpA2 LYS 32 HA 0.03 0.05 0.31 -0.75 4.32 3.96 1cnpA2 LYS 32 HB2 0.02 0.00 0.07 -0.04 1.87 1.93 1cnpA2 LYS 32 HB3 0.02 0.02 0.14 -0.04 1.79 1.93 1cnpA2 LYS 32 HG2 0.02 -0.09 0.12 -0.04 1.46 1.47 1cnpA2 LYS 32 HG3 0.01 0.01 0.05 -0.04 1.46 1.48 1cnpA2 LYS 32 HD2 0.01 -0.03 0.10 -0.04 1.69 1.72 1cnpA2 LYS 32 HD3 0.01 0.06 0.25 -0.04 1.68 1.96 1cnpA2 LYS 32 HE2 0.00 -0.04 0.08 -0.04 2.99 2.99 1cnpA2 LYS 32 HE3 0.00 -0.02 0.11 -0.04 2.99 3.04 1cnpA2 GLU 33 H 0.04 0.19 -0.31 -0.55 8.60 7.98 1cnpA2 GLU 33 HA 0.08 0.06 0.37 -0.75 4.29 4.04 1cnpA2 GLU 33 HB2 0.09 -0.05 -0.06 -0.04 2.09 2.03 1cnpA2 GLU 33 HB3 0.18 0.03 0.05 -0.04 1.99 2.21 1cnpA2 GLU 33 HG2 0.02 0.29 0.04 -0.04 2.34 2.65 1cnpA2 GLU 33 HG3 0.02 -0.04 0.03 -0.04 2.34 2.30 1cnpA2 LEU 34 H 0.07 0.34 -0.61 -0.55 8.37 7.63 1cnpA2 LEU 34 HA 0.12 0.03 0.26 -0.75 4.35 4.01 1cnpA2 LEU 34 HB2 0.06 0.02 0.10 -0.04 1.64 1.78 1cnpA2 LEU 34 HB3 0.06 0.05 0.04 -0.04 1.64 1.74 1cnpA2 LEU 34 HG 0.11 -0.00 -0.00 -0.04 1.64 1.70 1cnpA2 LEU 34 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.87 1cnpA2 LEU 34 HD23 0.16 -0.03 -0.06 -0.04 0.89 0.92 1cnpA2 LYS 35 H 0.06 0.39 -0.16 -0.55 8.42 8.16 1cnpA2 LYS 35 HA 0.08 0.00 0.31 -0.75 4.32 3.95 1cnpA2 LYS 35 HB2 0.04 -0.01 0.08 -0.04 1.87 1.94 1cnpA2 LYS 35 HB3 0.04 0.11 0.08 -0.04 1.79 1.99 1cnpA2 LYS 35 HG2 0.04 0.02 -0.03 -0.04 1.46 1.45 1cnpA2 LYS 35 HG3 0.05 -0.04 0.10 -0.04 1.46 1.53 1cnpA2 LYS 35 HD2 0.03 0.02 -0.00 -0.04 1.69 1.70 1cnpA2 LYS 35 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.63 1cnpA2 LYS 35 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1cnpA2 LYS 35 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95 1cnpA2 GLU 36 H 0.10 0.30 -0.56 -0.55 8.60 7.89 1cnpA2 GLU 36 HA 0.07 0.08 0.74 -0.75 4.29 4.44 1cnpA2 GLU 36 HB2 0.06 -0.01 0.07 -0.04 2.09 2.17 1cnpA2 GLU 36 HB3 0.13 0.15 0.19 -0.04 1.99 2.42 1cnpA2 GLU 36 HG2 0.05 0.00 -0.00 -0.04 2.34 2.35 1cnpA2 GLU 36 HG3 0.14 -0.01 -0.15 -0.04 2.34 2.27 1cnpA2 LEU 37 H 0.18 0.62 0.12 -0.55 8.37 8.74 1cnpA2 LEU 37 HA 0.19 -0.02 0.32 -0.75 4.35 4.09 1cnpA2 LEU 37 HB2 0.15 0.10 0.12 -0.04 1.64 1.97 1cnpA2 LEU 37 HB3 0.09 0.03 0.15 -0.04 1.64 1.87 1cnpA2 LEU 37 HG -0.90 -0.00 0.05 -0.04 1.64 0.75 1cnpA2 LEU 37 HD13 -0.20 0.02 -0.04 -0.04 0.93 0.67 1cnpA2 LEU 37 HD23 0.03 -0.03 -0.14 -0.04 0.89 0.71 1cnpA2 ILE 38 H 0.12 0.65 -0.16 -0.55 8.25 8.30 1cnpA2 ILE 38 HA 0.07 -0.04 0.46 -0.75 4.18 3.91 1cnpA2 ILE 38 HB 0.15 -0.05 0.01 -0.04 1.89 1.95 1cnpA2 ILE 38 HG12 0.10 0.11 -0.07 -0.04 1.49 1.59 1cnpA2 ILE 38 HG13 0.08 0.02 -0.17 -0.04 1.21 1.10 1cnpA2 ILE 38 HG23 0.32 0.04 -0.05 -0.04 0.93 1.20 1cnpA2 ILE 38 HD13 0.11 -0.03 -0.06 -0.04 0.88 0.85 1cnpA2 GLN 39 H 0.07 0.44 -0.48 -0.55 8.47 7.95 1cnpA2 GLN 39 HA 0.03 -0.00 0.11 -0.75 4.36 3.74 1cnpA2 GLN 39 HB2 0.05 0.06 0.14 -0.04 2.15 2.36 1cnpA2 GLN 39 HB3 0.05 0.09 0.18 -0.04 2.02 2.29 1cnpA2 GLN 39 HG2 0.03 -0.04 -0.02 -0.04 2.40 2.32 1cnpA2 GLN 39 HG3 0.02 0.02 -0.31 -0.04 2.39 2.08 1cnpA2 GLN 39 HE21 0.01 0.12 0.12 -0.04 6.97 7.18 1cnpA2 GLN 39 HE22 0.01 -0.09 -0.01 -0.04 7.69 7.55 1cnpA2 LYS 40 H 0.04 0.13 -0.04 -0.55 8.42 8.00 1cnpA2 LYS 40 HA -0.01 0.17 0.54 -0.75 4.32 4.27 1cnpA2 LYS 40 HB2 0.04 -0.04 0.04 -0.04 1.87 1.87 1cnpA2 LYS 40 HB3 0.01 0.02 -0.02 -0.04 1.79 1.76 1cnpA2 LYS 40 HG2 0.02 0.03 -0.06 -0.04 1.46 1.41 1cnpA2 LYS 40 HG3 0.04 -0.01 0.02 -0.04 1.46 1.47 1cnpA2 LYS 40 HD2 0.03 0.00 -0.02 -0.04 1.69 1.66 1cnpA2 LYS 40 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.65 1cnpA2 LYS 40 HE2 0.07 0.00 -0.03 -0.04 2.99 3.00 1cnpA2 LYS 40 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.96 1cnpA2 GLU 41 H 0.03 0.02 -0.01 -0.55 8.60 8.08 1cnpA2 GLU 41 HA -0.02 0.12 0.40 -0.75 4.29 4.04 1cnpA2 GLU 41 HB2 0.02 0.01 -0.01 -0.04 2.09 2.07 1cnpA2 GLU 41 HB3 0.05 -0.02 0.01 -0.04 1.99 1.99 1cnpA2 GLU 41 HG2 0.01 0.13 0.15 -0.04 2.34 2.58 1cnpA2 GLU 41 HG3 0.04 -0.02 0.04 -0.04 2.34 2.35 1cnpA2 LEU 42 H -0.02 0.25 -0.02 -0.55 8.37 8.03 1cnpA2 LEU 42 HA -0.06 0.07 0.53 -0.75 4.35 4.14 1cnpA2 LEU 42 HB2 -0.11 0.00 0.18 -0.04 1.64 1.67 1cnpA2 LEU 42 HB3 -0.24 -0.05 -0.04 -0.04 1.64 1.27 1cnpA2 LEU 42 HG -0.02 0.12 -0.12 -0.04 1.64 1.58 1cnpA2 LEU 42 HD13 -0.19 -0.02 -0.07 -0.04 0.93 0.61 1cnpA2 LEU 42 HD23 -0.07 -0.02 -0.12 -0.04 0.89 0.64 1cnpA2 THR 43 H -0.06 0.58 0.04 -0.55 8.28 8.29 1cnpA2 THR 43 HA 0.05 -0.05 0.20 -0.75 4.39 3.83 1cnpA2 THR 43 HB 0.02 -0.05 -0.08 -0.04 4.32 4.17 1cnpA2 THR 43 HG23 -0.04 -0.02 -0.00 -0.04 1.22 1.12 1cnpA2 ILE 44 H -0.86 0.31 0.27 -0.55 8.25 7.42 1cnpA2 ILE 44 HA -0.24 0.20 0.68 -0.75 4.18 4.06 1cnpA2 ILE 44 HB -0.98 -0.14 0.22 -0.04 1.89 0.95 1cnpA2 ILE 44 HG12 -1.21 0.19 0.09 -0.04 1.49 0.52 1cnpA2 ILE 44 HG13 -0.56 -0.03 0.03 -0.04 1.21 0.61 1cnpA2 ILE 44 HG23 -0.19 -0.03 0.01 -0.04 0.93 0.67 1cnpA2 ILE 44 HD13 -0.25 0.02 -0.16 -0.04 0.88 0.44 1cnpA2 GLY 45 H -0.01 0.14 0.13 -0.55 8.43 8.13 1cnpA2 GLY 45 HA2 0.11 0.06 0.29 -0.51 4.01 3.97 1cnpA2 GLY 45 HA3 0.08 0.05 0.18 -0.51 4.01 3.82 1cnpA2 SER 46 H -0.02 0.04 -0.36 -0.55 8.46 7.57 1cnpA2 SER 46 HA -0.02 -0.01 0.26 -0.75 4.49 3.97 1cnpA2 SER 46 HB2 0.01 0.12 -0.02 -0.04 3.95 4.02 1cnpA2 SER 46 HB3 -0.00 -0.02 0.17 -0.04 3.93 4.04 1cnpA2 LYS 47 H -0.02 0.63 -0.20 -0.55 8.42 8.27 1cnpA2 LYS 47 HA 0.00 0.09 0.22 -0.75 4.32 3.88 1cnpA2 LYS 47 HB2 -0.02 0.15 0.09 -0.04 1.87 2.05 1cnpA2 LYS 47 HB3 -0.00 -0.18 -0.08 -0.04 1.79 1.48 1cnpA2 LYS 47 HG2 0.01 -0.09 -0.02 -0.04 1.46 1.32 1cnpA2 LYS 47 HG3 0.00 0.09 -0.17 -0.04 1.46 1.34 1cnpA2 LYS 47 HD2 -0.01 0.39 -0.04 -0.04 1.69 1.99 1cnpA2 LYS 47 HD3 0.00 -0.10 -0.03 -0.04 1.68 1.51 1cnpA2 LYS 47 HE2 0.02 -0.10 -0.13 -0.04 2.99 2.74 1cnpA2 LYS 47 HE3 0.03 -0.04 -0.13 -0.04 2.99 2.81 1cnpA2 LEU 48 H -0.02 0.11 -0.24 -0.55 8.37 7.68 1cnpA2 LEU 48 HA -0.01 0.02 0.33 -0.75 4.35 3.93 1cnpA2 LEU 48 HB2 -0.01 0.07 -0.11 -0.04 1.64 1.56 1cnpA2 LEU 48 HB3 -0.00 0.05 0.05 -0.04 1.64 1.69 1cnpA2 LEU 48 HG -0.00 0.00 0.00 -0.04 1.64 1.60 1cnpA2 LEU 48 HD13 -0.00 -0.01 -0.13 -0.04 0.93 0.75 1cnpA2 LEU 48 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 1cnpA2 GLN 49 H -0.00 0.41 0.50 -0.55 8.47 8.83 1cnpA2 GLN 49 HA 0.00 0.10 0.64 -0.75 4.36 4.34 1cnpA2 GLN 49 HB2 0.00 -0.06 0.08 -0.04 2.15 2.13 1cnpA2 GLN 49 HB3 0.00 -0.03 0.09 -0.04 2.02 2.04 1cnpA2 GLN 49 HG2 0.00 0.06 -0.34 -0.04 2.40 2.08 1cnpA2 GLN 49 HG3 0.00 -0.07 -0.01 -0.04 2.39 2.28 1cnpA2 GLN 49 HE21 0.01 0.48 0.14 -0.04 6.97 7.55 1cnpA2 GLN 49 HE22 0.01 0.06 0.20 -0.04 7.69 7.92 1cnpA2 ASP 50 H 0.00 0.47 -0.22 -0.55 8.40 8.11 1cnpA2 ASP 50 HA 0.01 0.05 0.28 -0.75 4.63 4.22 1cnpA2 ASP 50 HB2 0.00 0.09 -0.14 -0.04 2.71 2.62 1cnpA2 ASP 50 HB3 0.01 0.14 0.03 -0.04 2.70 2.84 1cnpA2 ALA 51 H 0.01 0.11 0.14 -0.55 8.40 8.13 1cnpA2 ALA 51 HA 0.01 0.05 0.44 -0.75 4.34 4.09 1cnpA2 ALA 51 HB3 0.01 0.02 0.17 -0.04 1.41 1.57 1cnpA2 GLU 52 H 0.01 0.25 0.16 -0.55 8.60 8.48 1cnpA2 GLU 52 HA 0.02 0.08 0.49 -0.75 4.29 4.12 1cnpA2 GLU 52 HB2 0.01 0.03 0.11 -0.04 2.09 2.20 1cnpA2 GLU 52 HB3 0.02 0.06 0.06 -0.04 1.99 2.08 1cnpA2 GLU 52 HG2 0.02 -0.02 0.11 -0.04 2.34 2.40 1cnpA2 GLU 52 HG3 0.02 0.07 0.05 -0.04 2.34 2.43 1cnpA2 ILE 53 H 0.01 0.07 -0.25 -0.55 8.25 7.53 1cnpA2 ILE 53 HA 0.01 0.08 0.40 -0.75 4.18 3.92 1cnpA2 ILE 53 HB 0.01 0.04 0.01 -0.04 1.89 1.91 1cnpA2 ILE 53 HG12 0.01 -0.10 0.06 -0.04 1.49 1.42 1cnpA2 ILE 53 HG13 0.01 0.07 0.03 -0.04 1.21 1.27 1cnpA2 ILE 53 HG23 0.01 0.02 -0.06 -0.04 0.93 0.86 1cnpA2 ILE 53 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85 1cnpA2 VAL 54 H 0.02 0.31 -0.46 -0.55 8.24 7.55 1cnpA2 VAL 54 HA 0.02 0.11 0.66 -0.75 4.13 4.17 1cnpA2 VAL 54 HB 0.02 0.06 -0.12 -0.04 2.12 2.04 1cnpA2 VAL 54 HG13 0.02 -0.01 -0.03 -0.04 0.97 0.91 1cnpA2 VAL 54 HG23 0.01 -0.01 0.01 -0.04 0.95 0.93 1cnpA2 LYS 55 H 0.03 0.43 -0.02 -0.55 8.42 8.31 1cnpA2 LYS 55 HA 0.05 -0.03 0.45 -0.75 4.32 4.03 1cnpA2 LYS 55 HB2 0.03 0.03 0.11 -0.04 1.87 2.00 1cnpA2 LYS 55 HB3 0.05 -0.05 0.09 -0.04 1.79 1.84 1cnpA2 LYS 55 HG2 0.04 0.02 -0.05 -0.04 1.46 1.43 1cnpA2 LYS 55 HG3 0.03 -0.03 -0.19 -0.04 1.46 1.23 1cnpA2 LYS 55 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.67 1cnpA2 LYS 55 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.66 1cnpA2 LYS 55 HE2 0.04 0.13 0.02 -0.04 2.99 3.14 1cnpA2 LYS 55 HE3 0.04 0.05 -0.05 -0.04 2.99 2.98 1cnpA2 LEU 56 H 0.02 0.54 -0.41 -0.55 8.37 7.97 1cnpA2 LEU 56 HA 0.02 -0.01 0.43 -0.75 4.35 4.04 1cnpA2 LEU 56 HB2 0.02 0.25 0.06 -0.04 1.64 1.93 1cnpA2 LEU 56 HB3 0.01 -0.01 -0.07 -0.04 1.64 1.53 1cnpA2 LEU 56 HG 0.01 -0.02 0.01 -0.04 1.64 1.60 1cnpA2 LEU 56 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.77 1cnpA2 LEU 56 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1cnpA2 MET 57 H 0.03 0.52 -0.44 -0.55 8.47 8.04 1cnpA2 MET 57 HA 0.03 0.05 0.52 -0.75 4.52 4.37 1cnpA2 MET 57 HB2 0.03 -0.00 0.12 -0.04 2.15 2.26 1cnpA2 MET 57 HB3 0.05 0.06 0.14 -0.04 2.03 2.24 1cnpA2 MET 57 HG2 0.03 -0.02 0.02 -0.04 2.63 2.62 1cnpA2 MET 57 HG3 0.03 0.00 -0.00 -0.04 2.56 2.55 1cnpA2 MET 57 HE3 0.05 -0.01 -0.09 -0.04 2.10 2.01 1cnpA2 ASP 58 H 0.08 0.21 -0.02 -0.55 8.40 8.12 1cnpA2 ASP 58 HA 0.26 0.01 0.35 -0.75 4.63 4.49 1cnpA2 ASP 58 HB2 0.11 0.08 0.14 -0.04 2.71 3.01 1cnpA2 ASP 58 HB3 0.26 -0.06 -0.01 -0.04 2.70 2.85 1cnpA2 ASP 59 H 0.06 0.79 -0.19 -0.55 8.40 8.50 1cnpA2 ASP 59 HA -0.04 -0.12 0.08 -0.75 4.63 3.80 1cnpA2 ASP 59 HB2 0.01 0.13 0.03 -0.04 2.71 2.84 1cnpA2 ASP 59 HB3 -0.01 -0.07 0.09 -0.04 2.70 2.67 1cnpA2 LEU 60 H -0.02 0.59 -0.55 -0.55 8.37 7.84 1cnpA2 LEU 60 HA -0.05 0.08 0.56 -0.75 4.35 4.19 1cnpA2 LEU 60 HB2 -0.00 0.14 0.10 -0.04 1.64 1.83 1cnpA2 LEU 60 HB3 -0.03 0.02 0.15 -0.04 1.64 1.74 1cnpA2 LEU 60 HG -0.06 -0.06 -0.19 -0.04 1.64 1.29 1cnpA2 LEU 60 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.89 1cnpA2 LEU 60 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 1cnpA2 ASP 61 H -0.43 0.36 0.06 -0.55 8.40 7.84 1cnpA2 ASP 61 HA -0.30 0.03 0.35 -0.75 4.63 3.96 1cnpA2 ASP 61 HB2 -0.65 -0.04 -0.07 -0.04 2.71 1.91 1cnpA2 ASP 61 HB3 -1.91 0.07 0.09 -0.04 2.70 0.91 1cnpA2 ARG 62 H -0.21 0.05 -0.60 -0.55 8.46 7.15 1cnpA2 ARG 62 HA -0.07 -0.01 0.06 -0.75 4.34 3.56 1cnpA2 ARG 62 HB2 -0.07 -0.09 -0.01 -0.04 1.90 1.69 1cnpA2 ARG 62 HB3 -0.04 0.14 -0.04 -0.04 1.80 1.82 1cnpA2 ARG 62 HG2 -0.01 0.01 -0.02 -0.04 1.67 1.62 1cnpA2 ARG 62 HG3 -0.01 -0.07 0.05 -0.04 1.67 1.60 1cnpA2 ARG 62 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 1cnpA2 ARG 62 HD3 -0.02 0.05 -0.05 -0.04 3.22 3.15 1cnpA2 ASN 63 H -0.08 0.48 -0.83 -0.55 8.53 7.56 1cnpA2 ASN 63 HA -0.03 0.02 0.31 -0.75 4.76 4.31 1cnpA2 ASN 63 HB2 -0.05 0.17 0.13 -0.04 2.88 3.09 1cnpA2 ASN 63 HB3 -0.05 0.00 0.09 -0.04 2.79 2.79 1cnpA2 ASN 63 HD21 -0.03 -0.00 0.02 -0.04 7.03 6.98 1cnpA2 ASN 63 HD22 -0.02 -0.03 -0.01 -0.04 7.74 7.64 1cnpA2 LYS 64 H -0.02 0.19 -0.11 -0.55 8.42 7.93 1cnpA2 LYS 64 HA -0.00 0.09 0.53 -0.75 4.32 4.18 1cnpA2 LYS 64 HB2 0.01 0.02 0.09 -0.04 1.87 1.94 1cnpA2 LYS 64 HB3 -0.00 -0.02 0.07 -0.04 1.79 1.80 1cnpA2 LYS 64 HG2 -0.01 -0.03 0.10 -0.04 1.46 1.48 1cnpA2 LYS 64 HG3 0.01 0.17 0.18 -0.04 1.46 1.78 1cnpA2 LYS 64 HD2 0.02 0.00 0.05 -0.04 1.69 1.72 1cnpA2 LYS 64 HD3 0.01 -0.02 0.05 -0.04 1.68 1.68 1cnpA2 LYS 64 HE2 0.03 -0.05 0.05 -0.04 2.99 2.98 1cnpA2 LYS 64 HE3 0.01 -0.06 0.08 -0.04 2.99 2.99 1cnpA2 ASP 65 H -0.00 0.54 0.38 -0.55 8.40 8.77 1cnpA2 ASP 65 HA -0.00 0.06 0.37 -0.75 4.63 4.31 1cnpA2 ASP 65 HB2 0.00 -0.00 0.08 -0.04 2.71 2.75 1cnpA2 ASP 65 HB3 0.01 0.03 -0.02 -0.04 2.70 2.68 1cnpA2 GLN 66 H -0.01 0.62 -0.32 -0.55 8.47 8.21 1cnpA2 GLN 66 HA -0.01 -0.01 0.23 -0.75 4.36 3.81 1cnpA2 GLN 66 HB2 0.01 0.09 -0.05 -0.04 2.15 2.16 1cnpA2 GLN 66 HB3 0.01 -0.08 0.12 -0.04 2.02 2.03 1cnpA2 GLN 66 HG2 0.01 -0.04 -0.07 -0.04 2.40 2.25 1cnpA2 GLN 66 HG3 -0.00 0.11 -0.06 -0.04 2.39 2.40 1cnpA2 GLN 66 HE21 -0.00 0.07 -0.06 -0.04 6.97 6.94 1cnpA2 GLN 66 HE22 0.00 0.02 -0.07 -0.04 7.69 7.61 1cnpA2 GLU 67 H 0.01 0.59 -0.60 -0.55 8.60 8.06 1cnpA2 GLU 67 HA 0.03 0.17 0.79 -0.75 4.29 4.53 1cnpA2 GLU 67 HB2 0.02 0.14 0.12 -0.04 2.09 2.34 1cnpA2 GLU 67 HB3 0.04 -0.13 -0.04 -0.04 1.99 1.83 1cnpA2 GLU 67 HG2 0.03 0.11 -0.06 -0.04 2.34 2.37 1cnpA2 GLU 67 HG3 0.02 0.07 -0.06 -0.04 2.34 2.33 1cnpA2 VAL 68 H 0.06 0.23 0.17 -0.55 8.24 8.14 1cnpA2 VAL 68 HA 0.05 0.11 0.85 -0.75 4.13 4.38 1cnpA2 VAL 68 HB 0.10 -0.09 0.06 -0.04 2.12 2.16 1cnpA2 VAL 68 HG13 -0.05 0.04 -0.22 -0.04 0.97 0.70 1cnpA2 VAL 68 HG23 0.19 0.01 -0.03 -0.04 0.95 1.07 1cnpA2 ASN 69 H 0.10 0.10 0.22 -0.55 8.53 8.40 1cnpA2 ASN 69 HA 0.40 0.32 0.72 -0.75 4.76 5.45 1cnpA2 ASN 69 HB2 0.19 0.14 0.06 -0.04 2.88 3.22 1cnpA2 ASN 69 HB3 0.11 0.02 0.12 -0.04 2.79 3.00 1cnpA2 ASN 69 HD21 0.06 -0.06 -0.02 -0.04 7.03 6.97 1cnpA2 ASN 69 HD22 0.08 0.08 0.03 -0.04 7.74 7.89 1cnpA2 PHE 70 H 0.00 0.28 0.14 -0.55 8.34 8.21 1cnpA2 PHE 70 HA -1.03 0.11 0.24 -0.75 4.62 3.18 1cnpA2 PHE 70 HB2 -0.92 0.10 0.14 -0.04 3.15 2.43 1cnpA2 PHE 70 HB3 -0.27 -0.01 0.09 -0.04 3.06 2.83 1cnpA2 PHE 70 HD2 -0.85 0.01 -0.05 -0.04 7.28 6.35 1cnpA2 PHE 70 HE2 0.02 0.06 -0.15 -0.04 7.38 7.27 1cnpA2 PHE 70 HZ 0.03 0.01 -0.07 -0.04 7.32 7.26 1cnpA2 GLN 71 H 0.03 0.09 -0.19 -0.55 8.47 7.85 1cnpA2 GLN 71 HA -0.08 0.10 0.37 -0.75 4.36 3.99 1cnpA2 GLN 71 HB2 0.03 0.05 0.09 -0.04 2.15 2.27 1cnpA2 GLN 71 HB3 0.01 -0.05 0.09 -0.04 2.02 2.03 1cnpA2 GLN 71 HG2 -0.03 0.01 -0.00 -0.04 2.40 2.34 1cnpA2 GLN 71 HG3 0.00 0.05 -0.01 -0.04 2.39 2.39 1cnpA2 GLN 71 HE21 -0.04 -0.04 -0.23 -0.04 6.97 6.62 1cnpA2 GLN 71 HE22 -0.02 0.03 -0.13 -0.04 7.69 7.53 1cnpA2 GLU 72 H -0.00 0.06 -0.12 -0.55 8.60 7.99 1cnpA2 GLU 72 HA -0.04 0.08 0.39 -0.75 4.29 3.97 1cnpA2 GLU 72 HB2 0.01 -0.04 0.18 -0.04 2.09 2.20 1cnpA2 GLU 72 HB3 -0.05 0.09 0.10 -0.04 1.99 2.09 1cnpA2 GLU 72 HG2 -0.01 0.12 0.09 -0.04 2.34 2.50 1cnpA2 GLU 72 HG3 -0.01 -0.00 0.06 -0.04 2.34 2.35 1cnpA2 TYR 73 H 0.08 0.47 -0.08 -0.55 8.29 8.21 1cnpA2 TYR 73 HA 0.08 0.00 0.33 -0.75 4.56 4.21 1cnpA2 TYR 73 HB2 0.08 -0.02 -0.05 -0.04 3.06 3.03 1cnpA2 TYR 73 HB3 -0.24 0.06 0.03 -0.04 2.98 2.79 1cnpA2 TYR 73 HD2 -0.35 -0.01 -0.04 -0.04 7.15 6.72 1cnpA2 TYR 73 HE2 -0.04 0.01 -0.12 -0.04 6.85 6.66 1cnpA2 ILE 74 H -0.27 0.74 -0.10 -0.55 8.25 8.07 1cnpA2 ILE 74 HA -0.64 0.03 0.37 -0.75 4.18 3.19 1cnpA2 ILE 74 HB -1.14 0.03 0.09 -0.04 1.89 0.83 1cnpA2 ILE 74 HG12 -0.37 -0.01 -0.02 -0.04 1.49 1.04 1cnpA2 ILE 74 HG13 -0.29 -0.03 -0.00 -0.04 1.21 0.85 1cnpA2 ILE 74 HG23 -0.38 0.02 0.02 -0.04 0.93 0.54 1cnpA2 ILE 74 HD13 -0.29 -0.00 -0.01 -0.04 0.88 0.53 1cnpA2 THR 75 H -0.16 0.67 -0.02 -0.55 8.28 8.22 1cnpA2 THR 75 HA -0.09 -0.01 0.46 -0.75 4.39 3.99 1cnpA2 THR 75 HB -0.04 0.08 0.22 -0.04 4.32 4.53 1cnpA2 THR 75 HG23 -0.03 -0.02 -0.07 -0.04 1.22 1.07 1cnpA2 PHE 76 H 0.05 0.68 -0.12 -0.55 8.34 8.40 1cnpA2 PHE 76 HA -0.10 -0.02 0.44 -0.75 4.62 4.19 1cnpA2 PHE 76 HB2 -0.07 -0.06 0.12 -0.04 3.15 3.09 1cnpA2 PHE 76 HB3 -0.14 0.22 0.22 -0.04 3.06 3.33 1cnpA2 PHE 76 HD2 -0.09 0.04 0.06 -0.04 7.28 7.25 1cnpA2 PHE 76 HE2 -0.00 0.06 0.04 -0.04 7.38 7.43 1cnpA2 PHE 76 HZ 0.01 -0.04 -0.07 -0.04 7.32 7.18 1cnpA2 LEU 77 H -0.17 0.68 0.01 -0.55 8.37 8.35 1cnpA2 LEU 77 HA -0.44 -0.02 0.40 -0.75 4.35 3.54 1cnpA2 LEU 77 HB2 -0.54 0.13 0.21 -0.04 1.64 1.40 1cnpA2 LEU 77 HB3 -0.31 0.01 0.06 -0.04 1.64 1.36 1cnpA2 LEU 77 HG -0.41 -0.03 0.03 -0.04 1.64 1.20 1cnpA2 LEU 77 HD13 -0.45 -0.01 -0.04 -0.04 0.93 0.39 1cnpA2 LEU 77 HD23 -0.14 -0.01 0.01 -0.04 0.89 0.71 1cnpA2 GLY 78 H -0.19 0.75 -0.13 -0.55 8.43 8.31 1cnpA2 GLY 78 HA2 -0.16 -0.04 0.38 -0.51 4.01 3.68 1cnpA2 GLY 78 HA3 -0.13 0.06 0.33 -0.51 4.01 3.77 1cnpA2 ALA 79 H -0.10 0.71 -0.01 -0.55 8.40 8.44 1cnpA2 ALA 79 HA -0.10 -0.01 0.39 -0.75 4.34 3.87 1cnpA2 ALA 79 HB3 -0.02 0.01 0.12 -0.04 1.41 1.47 1cnpA2 LEU 80 H -0.23 0.71 0.00 -0.55 8.37 8.31 1cnpA2 LEU 80 HA -0.23 0.02 0.46 -0.75 4.35 3.85 1cnpA2 LEU 80 HB2 -0.40 0.12 0.09 -0.04 1.64 1.42 1cnpA2 LEU 80 HB3 -0.22 -0.08 0.02 -0.04 1.64 1.32 1cnpA2 LEU 80 HG -0.06 -0.02 0.00 -0.04 1.64 1.52 1cnpA2 LEU 80 HD13 0.02 0.02 -0.02 -0.04 0.93 0.91 1cnpA2 LEU 80 HD23 -0.17 -0.01 -0.05 -0.04 0.89 0.62 1cnpA2 ALA 81 H -0.45 0.72 -0.11 -0.55 8.40 8.02 1cnpA2 ALA 81 HA -1.18 -0.06 0.51 -0.75 4.34 2.87 1cnpA2 ALA 81 HB3 -0.23 0.02 0.12 -0.04 1.41 1.28 1cnpA2 MET 82 H -0.23 0.75 -0.06 -0.55 8.47 8.38 1cnpA2 MET 82 HA -0.11 -0.11 0.32 -0.75 4.52 3.87 1cnpA2 MET 82 HB2 -0.12 0.23 0.15 -0.04 2.15 2.37 1cnpA2 MET 82 HB3 -0.08 -0.06 -0.02 -0.04 2.03 1.82 1cnpA2 MET 82 HG2 -0.07 -0.07 -0.01 -0.04 2.63 2.44 1cnpA2 MET 82 HG3 -0.11 0.10 0.06 -0.04 2.56 2.58 1cnpA2 MET 82 HE3 -0.05 -0.00 -0.02 -0.04 2.10 1.98 1cnpA2 ILE 83 H -0.24 0.29 -0.52 -0.55 8.25 7.22 1cnpA2 ILE 83 HA -0.06 0.05 0.63 -0.75 4.18 4.04 1cnpA2 ILE 83 HB -0.14 0.08 0.24 -0.04 1.89 2.03 1cnpA2 ILE 83 HG12 -0.05 -0.04 0.00 -0.04 1.49 1.36 1cnpA2 ILE 83 HG13 -0.10 0.16 0.04 -0.04 1.21 1.27 1cnpA2 ILE 83 HG23 -0.00 -0.03 -0.06 -0.04 0.93 0.80 1cnpA2 ILE 83 HD13 -0.04 -0.03 -0.03 -0.04 0.88 0.74 1cnpA2 TYR 84 H -0.36 0.71 0.24 -0.55 8.29 8.34 1cnpA2 TYR 84 HA -0.03 0.07 0.39 -0.75 4.56 4.23 1cnpA2 TYR 84 HB2 -0.04 -0.07 0.20 -0.04 3.06 3.11 1cnpA2 TYR 84 HB3 -0.05 -0.04 0.22 -0.04 2.98 3.07 1cnpA2 TYR 84 HD2 -0.06 -0.04 -0.07 -0.04 7.15 6.94 1cnpA2 TYR 84 HE2 -0.12 -0.01 -0.03 -0.04 6.85 6.64 1cnpA2 ASN 85 H -0.10 0.67 -0.06 -0.55 8.53 8.50 1cnpA2 ASN 85 HA 0.15 0.10 0.42 -0.75 4.76 4.67 1cnpA2 ASN 85 HB2 0.09 -0.04 0.15 -0.04 2.88 3.04 1cnpA2 ASN 85 HB3 -0.02 -0.04 0.05 -0.04 2.79 2.74 1cnpA2 ASN 85 HD21 0.03 -0.03 0.13 -0.04 7.03 7.11 1cnpA2 ASN 85 HD22 0.03 -0.01 0.02 -0.04 7.74 7.75 1cnpA2 GLU 86 H 0.03 0.29 -0.63 -0.55 8.60 7.74 1cnpA2 GLU 86 HA -0.01 -0.07 0.26 -0.75 4.29 3.71 1cnpA2 GLU 86 HB2 0.01 0.00 0.12 -0.04 2.09 2.18 1cnpA2 GLU 86 HB3 -0.00 -0.04 -0.00 -0.04 1.99 1.91 1cnpA2 GLU 86 HG2 0.01 0.24 0.07 -0.04 2.34 2.61 1cnpA2 GLU 86 HG3 0.00 -0.06 0.05 -0.04 2.34 2.30 1cnpA2 ALA 87 H -0.02 -0.06 0.07 -0.55 8.40 7.85 1cnpA2 ALA 87 HA -0.01 0.04 0.46 -0.75 4.34 4.08 1cnpA2 ALA 87 HB3 -0.00 0.06 0.09 -0.04 1.41 1.52 1cnpA2 LEU 88 H -0.02 0.32 0.12 -0.55 8.37 8.24 1cnpA2 LEU 88 HA -0.02 0.09 0.39 -0.75 4.35 4.06 1cnpA2 LEU 88 HB2 -0.04 0.05 -0.07 -0.04 1.64 1.53 1cnpA2 LEU 88 HB3 -0.04 0.01 0.08 -0.04 1.64 1.65 1cnpA2 LEU 88 HG -0.07 0.01 -0.12 -0.04 1.64 1.41 1cnpA2 LEU 88 HD13 -0.03 0.02 -0.00 -0.04 0.93 0.87 1cnpA2 LEU 88 HD23 -0.06 0.03 -0.15 -0.04 0.89 0.68 1cnpA2 LYS 89 H -0.03 -0.05 -0.24 -0.55 8.42 7.55 1cnpA2 LYS 89 HA -0.02 0.13 0.55 -0.75 4.32 4.22 1cnpA2 LYS 89 HB2 -0.02 -0.02 0.01 -0.04 1.87 1.80 1cnpA2 LYS 89 HB3 -0.02 -0.00 0.11 -0.04 1.79 1.84 1cnpA2 LYS 89 HG2 -0.04 -0.01 -0.04 -0.04 1.46 1.33 1cnpA2 LYS 89 HG3 -0.04 0.05 0.07 -0.04 1.46 1.49 1cnpA2 LYS 89 HD2 -0.03 -0.04 0.01 -0.04 1.69 1.59 1cnpA2 LYS 89 HD3 -0.05 -0.00 -0.03 -0.04 1.68 1.56 1cnpA2 LYS 89 HE2 -0.02 -0.06 0.01 -0.04 2.99 2.88 1cnpA2 LYS 89 HE3 -0.03 -0.04 -0.00 -0.04 2.99 2.87 1cnpA2 GLY 90 H -0.01 0.41 -0.52 -0.55 8.43 7.76 1cnpA2 GLY 90 HA2 -0.01 0.03 0.21 -0.51 4.01 3.73 1cnpA2 GLY 90 HA3 -0.01 0.07 0.16 -0.51 4.01 3.73