============================================================================= 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 6.156 8.692 -2.127 -99.200 -91.000 HIS 17 0.900 5.616 6.810 -7.940 -99.200 -91.000 TYR 19 0.840 0.969 16.046 -4.818 -99.200 -91.000 HIS 27 0.900 12.260 4.963 -1.042 -99.200 -91.000 PHE 70 1.000 5.110 3.885 -0.374 -99.200 -91.000 TYR 73 0.840 2.476 9.107 1.066 -99.200 -91.000 PHE 76 1.000 2.476 14.182 7.699 -99.200 -91.000 TYR 84 0.840 -8.453 11.800 10.124 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cnpA12 MET 1 HA 0.01 -0.01 0.11 -0.75 4.52 3.87 2cnpA12 MET 1 HB2 0.01 -0.03 0.10 -0.04 2.15 2.18 2cnpA12 MET 1 HB3 0.00 0.03 0.05 -0.04 2.03 2.07 2cnpA12 MET 1 HG2 0.00 0.01 -0.03 -0.04 2.63 2.57 2cnpA12 MET 1 HG3 0.01 -0.03 -0.19 -0.04 2.56 2.30 2cnpA12 MET 1 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 2cnpA12 ALA 2 H 0.01 0.29 0.02 -0.55 8.40 8.17 2cnpA12 ALA 2 HA 0.01 0.00 0.55 -0.75 4.34 4.15 2cnpA12 ALA 2 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 2cnpA12 SER 3 H 0.01 0.45 0.27 -0.55 8.46 8.65 2cnpA12 SER 3 HA 0.01 0.16 0.40 -0.75 4.49 4.31 2cnpA12 SER 3 HB2 0.01 -0.02 0.13 -0.04 3.95 4.03 2cnpA12 SER 3 HB3 0.01 0.17 0.15 -0.04 3.93 4.22 2cnpA12 PRO 4 HA 0.02 0.13 0.46 -0.51 4.44 4.54 2cnpA12 PRO 4 HB2 0.01 0.05 0.02 -0.04 2.28 2.32 2cnpA12 PRO 4 HB3 0.01 0.09 0.13 -0.04 2.02 2.21 2cnpA12 PRO 4 HG2 0.01 -0.05 0.13 -0.04 2.03 2.08 2cnpA12 PRO 4 HG3 0.01 0.11 0.10 -0.04 2.03 2.21 2cnpA12 PRO 4 HD2 0.01 0.10 0.25 -0.04 3.68 4.00 2cnpA12 PRO 4 HD3 0.01 0.21 0.18 -0.04 3.65 4.01 2cnpA12 LEU 5 H 0.02 0.14 -0.17 -0.55 8.37 7.81 2cnpA12 LEU 5 HA 0.02 0.09 0.45 -0.75 4.35 4.16 2cnpA12 LEU 5 HB2 0.01 -0.02 0.09 -0.04 1.64 1.69 2cnpA12 LEU 5 HB3 0.02 0.06 -0.09 -0.04 1.64 1.59 2cnpA12 LEU 5 HG 0.01 0.01 0.03 -0.04 1.64 1.65 2cnpA12 LEU 5 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 2cnpA12 LEU 5 HD23 0.02 0.01 0.00 -0.04 0.89 0.87 2cnpA12 ASP 6 H 0.02 0.06 -0.20 -0.55 8.40 7.73 2cnpA12 ASP 6 HA 0.03 0.03 0.32 -0.75 4.63 4.26 2cnpA12 ASP 6 HB2 0.02 0.01 0.16 -0.04 2.71 2.86 2cnpA12 ASP 6 HB3 0.02 0.03 0.13 -0.04 2.70 2.84 2cnpA12 GLN 7 H 0.02 0.70 -0.29 -0.55 8.47 8.36 2cnpA12 GLN 7 HA 0.03 0.02 0.35 -0.75 4.36 4.01 2cnpA12 GLN 7 HB2 0.02 0.18 -0.01 -0.04 2.15 2.30 2cnpA12 GLN 7 HB3 0.03 0.03 0.05 -0.04 2.02 2.08 2cnpA12 GLN 7 HG2 0.02 -0.03 0.02 -0.04 2.40 2.37 2cnpA12 GLN 7 HG3 0.02 0.04 -0.02 -0.04 2.39 2.39 2cnpA12 GLN 7 HE21 0.04 -0.09 0.04 -0.04 6.97 6.92 2cnpA12 GLN 7 HE22 0.04 0.00 -0.07 -0.04 7.69 7.62 2cnpA12 ALA 8 H 0.03 0.67 -0.07 -0.55 8.40 8.48 2cnpA12 ALA 8 HA 0.05 0.01 0.39 -0.75 4.34 4.03 2cnpA12 ALA 8 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 2cnpA12 ILE 9 H 0.05 0.78 -0.04 -0.55 8.25 8.48 2cnpA12 ILE 9 HA 0.08 -0.02 0.51 -0.75 4.18 4.00 2cnpA12 ILE 9 HB 0.05 0.12 0.14 -0.04 1.89 2.17 2cnpA12 ILE 9 HG12 0.06 -0.04 0.02 -0.04 1.49 1.48 2cnpA12 ILE 9 HG13 0.04 0.05 0.06 -0.04 1.21 1.32 2cnpA12 ILE 9 HG23 0.09 -0.02 -0.08 -0.04 0.93 0.88 2cnpA12 ILE 9 HD13 0.03 -0.03 -0.11 -0.04 0.88 0.74 2cnpA12 GLY 10 H 0.06 0.67 -0.14 -0.55 8.43 8.47 2cnpA12 GLY 10 HA2 0.07 -0.06 0.39 -0.51 4.01 3.90 2cnpA12 GLY 10 HA3 0.06 0.12 0.33 -0.51 4.01 4.01 2cnpA12 LEU 11 H 0.07 0.59 -0.13 -0.55 8.37 8.35 2cnpA12 LEU 11 HA 0.09 -0.01 0.48 -0.75 4.35 4.16 2cnpA12 LEU 11 HB2 0.07 0.12 0.24 -0.04 1.64 2.03 2cnpA12 LEU 11 HB3 0.09 -0.04 0.01 -0.04 1.64 1.65 2cnpA12 LEU 11 HG 0.06 0.00 0.02 -0.04 1.64 1.68 2cnpA12 LEU 11 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.87 2cnpA12 LEU 11 HD23 0.07 -0.01 0.01 -0.04 0.89 0.91 2cnpA12 LEU 12 H 0.12 0.63 0.02 -0.55 8.37 8.59 2cnpA12 LEU 12 HA 0.22 0.00 0.37 -0.75 4.35 4.20 2cnpA12 LEU 12 HB2 0.13 0.09 0.20 -0.04 1.64 2.02 2cnpA12 LEU 12 HB3 0.17 -0.06 -0.01 -0.04 1.64 1.70 2cnpA12 LEU 12 HG 0.03 -0.03 0.02 -0.04 1.64 1.62 2cnpA12 LEU 12 HD13 0.06 0.02 -0.02 -0.04 0.93 0.94 2cnpA12 LEU 12 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.75 2cnpA12 ILE 13 H 0.21 0.75 -0.07 -0.55 8.25 8.59 2cnpA12 ILE 13 HA 0.33 -0.04 0.48 -0.75 4.18 4.20 2cnpA12 ILE 13 HB 0.14 0.14 0.13 -0.04 1.89 2.26 2cnpA12 ILE 13 HG12 0.03 -0.08 0.01 -0.04 1.49 1.41 2cnpA12 ILE 13 HG13 0.21 0.12 0.02 -0.04 1.21 1.51 2cnpA12 ILE 13 HG23 0.15 -0.02 -0.11 -0.04 0.93 0.91 2cnpA12 ILE 13 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.77 2cnpA12 GLY 14 H 0.16 0.76 -0.06 -0.55 8.43 8.75 2cnpA12 GLY 14 HA2 0.16 -0.04 0.36 -0.51 4.01 3.97 2cnpA12 GLY 14 HA3 0.12 0.10 0.34 -0.51 4.01 4.06 2cnpA12 ILE 15 H 0.20 0.75 -0.09 -0.55 8.25 8.56 2cnpA12 ILE 15 HA 0.18 0.00 0.40 -0.75 4.18 4.01 2cnpA12 ILE 15 HB 0.31 0.10 0.13 -0.04 1.89 2.39 2cnpA12 ILE 15 HG12 0.15 0.06 0.06 -0.04 1.49 1.72 2cnpA12 ILE 15 HG13 0.17 -0.06 -0.05 -0.04 1.21 1.23 2cnpA12 ILE 15 HG23 0.31 -0.02 -0.12 -0.04 0.93 1.05 2cnpA12 ILE 15 HD13 0.16 -0.01 -0.01 -0.04 0.88 0.97 2cnpA12 PHE 16 H 0.34 0.55 -0.21 -0.55 8.34 8.46 2cnpA12 PHE 16 HA -0.33 -0.01 0.40 -0.75 4.62 3.92 2cnpA12 PHE 16 HB2 -0.01 0.03 0.15 -0.04 3.15 3.28 2cnpA12 PHE 16 HB3 -0.10 0.11 0.20 -0.04 3.06 3.23 2cnpA12 PHE 16 HD2 -1.05 0.02 -0.04 -0.04 7.28 6.16 2cnpA12 PHE 16 HE2 -0.12 0.03 -0.04 -0.04 7.38 7.21 2cnpA12 PHE 16 HZ 0.07 0.10 -0.23 -0.04 7.32 7.22 2cnpA12 HIS 17 H 0.17 0.70 -0.04 -0.55 8.41 8.70 2cnpA12 HIS 17 HA -0.07 -0.05 0.32 -0.75 4.63 4.08 2cnpA12 HIS 17 HB2 0.05 0.10 0.11 -0.04 3.26 3.48 2cnpA12 HIS 17 HB3 -0.01 -0.03 0.04 -0.04 3.20 3.17 2cnpA12 HIS 17 HD2 0.05 0.02 -0.07 -0.04 6.97 6.93 2cnpA12 HIS 17 HE1 0.03 -0.04 -0.05 -0.04 7.75 7.64 2cnpA12 LYS 18 H 0.05 0.62 -0.25 -0.55 8.42 8.29 2cnpA12 LYS 18 HA -0.16 -0.03 0.46 -0.75 4.32 3.83 2cnpA12 LYS 18 HB2 -0.04 0.03 0.10 -0.04 1.87 1.92 2cnpA12 LYS 18 HB3 -0.08 0.19 0.11 -0.04 1.79 1.97 2cnpA12 LYS 18 HG2 -0.80 -0.01 -0.02 -0.04 1.46 0.60 2cnpA12 LYS 18 HG3 -0.23 -0.05 0.08 -0.04 1.46 1.22 2cnpA12 LYS 18 HD2 0.08 0.01 -0.01 -0.04 1.69 1.73 2cnpA12 LYS 18 HD3 -0.07 -0.03 -0.01 -0.04 1.68 1.52 2cnpA12 LYS 18 HE2 0.04 0.02 -0.07 -0.04 2.99 2.94 2cnpA12 LYS 18 HE3 0.05 -0.03 -0.03 -0.04 2.99 2.94 2cnpA12 TYR 19 H -0.06 0.54 -0.53 -0.55 8.29 7.69 2cnpA12 TYR 19 HA -0.10 0.10 0.59 -0.75 4.56 4.39 2cnpA12 TYR 19 HB2 -0.23 0.05 0.11 -0.04 3.06 2.95 2cnpA12 TYR 19 HB3 -0.15 -0.15 0.14 -0.04 2.98 2.78 2cnpA12 TYR 19 HD2 -0.06 0.12 -0.03 -0.04 7.15 7.15 2cnpA12 TYR 19 HE2 0.01 -0.03 -0.06 -0.04 6.85 6.73 2cnpA12 SER 20 H -0.10 0.58 -0.20 -0.55 8.46 8.19 2cnpA12 SER 20 HA -0.31 -0.03 0.26 -0.75 4.49 3.66 2cnpA12 SER 20 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.00 2cnpA12 SER 20 HB3 0.06 -0.07 -0.02 -0.04 3.93 3.87 2cnpA12 GLY 21 H -0.52 0.14 0.11 -0.55 8.43 7.61 2cnpA12 GLY 21 HA2 -0.18 -0.10 0.18 -0.51 4.01 3.39 2cnpA12 GLY 21 HA3 -0.09 -0.01 0.17 -0.51 4.01 3.57 2cnpA12 LYS 22 H -0.08 0.10 0.00 -0.55 8.42 7.89 2cnpA12 LYS 22 HA -0.03 0.19 0.24 -0.75 4.32 3.97 2cnpA12 LYS 22 HB2 -0.03 -0.11 0.06 -0.04 1.87 1.75 2cnpA12 LYS 22 HB3 -0.02 -0.03 0.12 -0.04 1.79 1.83 2cnpA12 LYS 22 HG2 -0.03 0.17 -0.11 -0.04 1.46 1.45 2cnpA12 LYS 22 HG3 -0.04 0.04 -0.20 -0.04 1.46 1.22 2cnpA12 LYS 22 HD2 0.01 -0.09 -0.02 -0.04 1.69 1.55 2cnpA12 LYS 22 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2cnpA12 LYS 22 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.95 2cnpA12 LYS 22 HE3 -0.02 0.06 -0.09 -0.04 2.99 2.90 2cnpA12 GLU 23 H -0.03 0.20 -0.61 -0.55 8.60 7.62 2cnpA12 GLU 23 HA -0.01 0.08 0.46 -0.75 4.29 4.06 2cnpA12 GLU 23 HB2 -0.01 0.12 0.04 -0.04 2.09 2.20 2cnpA12 GLU 23 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.01 2cnpA12 GLU 23 HG2 -0.04 -0.03 0.05 -0.04 2.34 2.28 2cnpA12 GLU 23 HG3 -0.03 -0.06 -0.12 -0.04 2.34 2.10 2cnpA12 GLY 24 H -0.01 0.64 -0.41 -0.55 8.43 8.11 2cnpA12 GLY 24 HA2 0.00 0.02 0.34 -0.51 4.01 3.87 2cnpA12 GLY 24 HA3 0.00 0.02 0.46 -0.51 4.01 3.98 2cnpA12 ASP 25 H 0.01 0.63 0.02 -0.55 8.40 8.52 2cnpA12 ASP 25 HA 0.04 0.03 0.57 -0.75 4.63 4.51 2cnpA12 ASP 25 HB2 0.04 0.03 0.10 -0.04 2.71 2.84 2cnpA12 ASP 25 HB3 0.03 0.08 0.17 -0.04 2.70 2.94 2cnpA12 LYS 26 H 0.06 0.19 0.19 -0.55 8.42 8.31 2cnpA12 LYS 26 HA 0.01 0.27 0.06 -0.75 4.32 3.90 2cnpA12 LYS 26 HB2 0.12 -0.06 0.02 -0.04 1.87 1.90 2cnpA12 LYS 26 HB3 0.10 -0.03 -0.02 -0.04 1.79 1.80 2cnpA12 LYS 26 HG2 0.04 -0.02 0.11 -0.04 1.46 1.55 2cnpA12 LYS 26 HG3 0.05 -0.03 -0.00 -0.04 1.46 1.45 2cnpA12 LYS 26 HD2 0.01 0.07 -0.24 -0.04 1.69 1.49 2cnpA12 LYS 26 HD3 0.01 0.20 -0.25 -0.04 1.68 1.60 2cnpA12 LYS 26 HE2 0.01 -0.08 -0.01 -0.04 2.99 2.86 2cnpA12 LYS 26 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.91 2cnpA12 HIS 27 H 0.20 0.04 -0.44 -0.55 8.41 7.66 2cnpA12 HIS 27 HA 0.28 0.08 0.55 -0.75 4.63 4.79 2cnpA12 HIS 27 HB2 0.07 0.02 0.06 -0.04 3.26 3.38 2cnpA12 HIS 27 HB3 0.08 0.04 0.01 -0.04 3.20 3.29 2cnpA12 HIS 27 HD2 0.11 -0.06 0.28 -0.04 6.97 7.26 2cnpA12 HIS 27 HE1 0.04 0.05 0.03 -0.04 7.75 7.83 2cnpA12 THR 28 H 0.11 0.68 -0.17 -0.55 8.28 8.34 2cnpA12 THR 28 HA 0.09 0.20 0.96 -0.75 4.39 4.89 2cnpA12 THR 28 HB -0.01 -0.02 -0.16 -0.04 4.32 4.09 2cnpA12 THR 28 HG23 -0.09 -0.04 -0.27 -0.04 1.22 0.77 2cnpA12 LEU 29 H 0.03 0.79 0.37 -0.55 8.37 9.02 2cnpA12 LEU 29 HA -0.06 0.04 0.77 -0.75 4.35 4.34 2cnpA12 LEU 29 HB2 -0.13 -0.03 0.08 -0.04 1.64 1.52 2cnpA12 LEU 29 HB3 -0.18 0.04 0.08 -0.04 1.64 1.54 2cnpA12 LEU 29 HG -0.25 -0.03 -0.19 -0.04 1.64 1.13 2cnpA12 LEU 29 HD13 0.06 0.03 -0.10 -0.04 0.93 0.88 2cnpA12 LEU 29 HD23 -0.46 0.07 -0.06 -0.04 0.89 0.39 2cnpA12 SER 30 H -0.06 0.08 0.18 -0.55 8.46 8.11 2cnpA12 SER 30 HA -0.05 0.24 0.88 -0.75 4.49 4.81 2cnpA12 SER 30 HB2 -0.03 0.09 0.20 -0.04 3.95 4.17 2cnpA12 SER 30 HB3 -0.03 0.05 -0.01 -0.04 3.93 3.90 2cnpA12 LYS 31 H -0.04 0.33 0.18 -0.55 8.42 8.34 2cnpA12 LYS 31 HA -0.06 0.08 0.34 -0.75 4.32 3.93 2cnpA12 LYS 31 HB2 -0.01 0.04 0.03 -0.04 1.87 1.88 2cnpA12 LYS 31 HB3 -0.02 0.32 0.19 -0.04 1.79 2.24 2cnpA12 LYS 31 HG2 -0.02 -0.14 0.14 -0.04 1.46 1.40 2cnpA12 LYS 31 HG3 -0.02 -0.06 0.06 -0.04 1.46 1.40 2cnpA12 LYS 31 HD2 -0.00 -0.01 0.09 -0.04 1.69 1.73 2cnpA12 LYS 31 HD3 -0.01 0.29 0.04 -0.04 1.68 1.96 2cnpA12 LYS 31 HE2 -0.01 -0.10 0.06 -0.04 2.99 2.90 2cnpA12 LYS 31 HE3 -0.01 -0.09 0.05 -0.04 2.99 2.90 2cnpA12 LYS 32 H -0.03 0.12 -0.12 -0.55 8.42 7.83 2cnpA12 LYS 32 HA -0.03 0.11 0.37 -0.75 4.32 4.01 2cnpA12 LYS 32 HB2 -0.02 0.02 0.11 -0.04 1.87 1.94 2cnpA12 LYS 32 HB3 -0.03 -0.02 0.05 -0.04 1.79 1.75 2cnpA12 LYS 32 HG2 -0.01 0.03 0.04 -0.04 1.46 1.48 2cnpA12 LYS 32 HG3 -0.01 0.04 0.01 -0.04 1.46 1.45 2cnpA12 LYS 32 HD2 -0.02 -0.06 0.03 -0.04 1.69 1.60 2cnpA12 LYS 32 HD3 -0.01 0.04 -0.02 -0.04 1.68 1.66 2cnpA12 LYS 32 HE2 -0.02 -0.02 -0.36 -0.04 2.99 2.54 2cnpA12 LYS 32 HE3 -0.00 0.03 -0.11 -0.04 2.99 2.86 2cnpA12 GLU 33 H -0.07 0.06 -0.21 -0.55 8.60 7.84 2cnpA12 GLU 33 HA -0.12 0.08 0.36 -0.75 4.29 3.85 2cnpA12 GLU 33 HB2 -0.10 0.03 0.16 -0.04 2.09 2.13 2cnpA12 GLU 33 HB3 -0.14 0.11 0.06 -0.04 1.99 1.98 2cnpA12 GLU 33 HG2 -0.03 0.12 0.04 -0.04 2.34 2.43 2cnpA12 GLU 33 HG3 -0.05 -0.08 0.05 -0.04 2.34 2.22 2cnpA12 LEU 34 H -0.12 0.54 -0.17 -0.55 8.37 8.07 2cnpA12 LEU 34 HA -0.19 0.01 0.46 -0.75 4.35 3.89 2cnpA12 LEU 34 HB2 -0.17 0.06 0.05 -0.04 1.64 1.54 2cnpA12 LEU 34 HB3 -0.26 0.02 -0.08 -0.04 1.64 1.28 2cnpA12 LEU 34 HG -0.56 -0.00 -0.09 -0.04 1.64 0.95 2cnpA12 LEU 34 HD13 -0.82 -0.01 -0.03 -0.04 0.93 0.03 2cnpA12 LEU 34 HD23 -0.16 -0.02 -0.20 -0.04 0.89 0.46 2cnpA12 LYS 35 H -0.06 0.69 0.00 -0.55 8.42 8.50 2cnpA12 LYS 35 HA 0.03 -0.00 0.41 -0.75 4.32 4.00 2cnpA12 LYS 35 HB2 -0.02 0.08 0.17 -0.04 1.87 2.06 2cnpA12 LYS 35 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 2cnpA12 LYS 35 HG2 0.04 -0.01 0.06 -0.04 1.46 1.51 2cnpA12 LYS 35 HG3 0.02 0.02 0.07 -0.04 1.46 1.53 2cnpA12 LYS 35 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 2cnpA12 LYS 35 HD3 0.02 0.05 0.01 -0.04 1.68 1.72 2cnpA12 LYS 35 HE2 -0.00 -0.02 -0.20 -0.04 2.99 2.72 2cnpA12 LYS 35 HE3 -0.01 -0.03 -0.10 -0.04 2.99 2.82 2cnpA12 GLU 36 H -0.08 0.66 -0.10 -0.55 8.60 8.53 2cnpA12 GLU 36 HA -0.06 -0.01 0.36 -0.75 4.29 3.82 2cnpA12 GLU 36 HB2 -0.07 0.03 0.09 -0.04 2.09 2.10 2cnpA12 GLU 36 HB3 -0.22 0.06 0.18 -0.04 1.99 1.97 2cnpA12 GLU 36 HG2 -0.21 0.03 -0.18 -0.04 2.34 1.94 2cnpA12 GLU 36 HG3 0.01 -0.03 0.00 -0.04 2.34 2.27 2cnpA12 LEU 37 H -0.32 0.70 -0.09 -0.55 8.37 8.11 2cnpA12 LEU 37 HA -0.57 -0.01 0.36 -0.75 4.35 3.37 2cnpA12 LEU 37 HB2 -0.18 0.14 0.27 -0.04 1.64 1.84 2cnpA12 LEU 37 HB3 -0.02 -0.08 -0.03 -0.04 1.64 1.48 2cnpA12 LEU 37 HG -0.78 0.01 0.05 -0.04 1.64 0.89 2cnpA12 LEU 37 HD13 -0.14 -0.02 -0.09 -0.04 0.93 0.64 2cnpA12 LEU 37 HD23 0.08 0.01 -0.08 -0.04 0.89 0.86 2cnpA12 ILE 38 H -0.01 0.69 -0.04 -0.55 8.25 8.35 2cnpA12 ILE 38 HA 0.09 -0.07 0.26 -0.75 4.18 3.71 2cnpA12 ILE 38 HB 0.24 -0.02 0.07 -0.04 1.89 2.14 2cnpA12 ILE 38 HG12 0.08 0.08 -0.05 -0.04 1.49 1.56 2cnpA12 ILE 38 HG13 0.11 -0.07 0.06 -0.04 1.21 1.27 2cnpA12 ILE 38 HG23 0.12 0.04 0.01 -0.04 0.93 1.06 2cnpA12 ILE 38 HD13 0.08 -0.02 -0.02 -0.04 0.88 0.89 2cnpA12 GLN 39 H 0.01 0.65 -0.14 -0.55 8.47 8.44 2cnpA12 GLN 39 HA 0.03 -0.01 0.19 -0.75 4.36 3.82 2cnpA12 GLN 39 HB2 0.02 -0.04 0.06 -0.04 2.15 2.14 2cnpA12 GLN 39 HB3 0.00 0.08 0.08 -0.04 2.02 2.14 2cnpA12 GLN 39 HG2 0.02 0.02 -0.26 -0.04 2.40 2.13 2cnpA12 GLN 39 HG3 0.02 -0.05 -0.04 -0.04 2.39 2.27 2cnpA12 GLN 39 HE21 0.02 -0.00 -0.05 -0.04 6.97 6.89 2cnpA12 GLN 39 HE22 0.01 -0.04 -0.06 -0.04 7.69 7.56 2cnpA12 LYS 40 H -0.01 0.70 -0.10 -0.55 8.42 8.46 2cnpA12 LYS 40 HA 0.05 -0.01 0.43 -0.75 4.32 4.04 2cnpA12 LYS 40 HB2 0.05 0.15 0.12 -0.04 1.87 2.16 2cnpA12 LYS 40 HB3 0.13 -0.05 -0.06 -0.04 1.79 1.77 2cnpA12 LYS 40 HG2 0.15 -0.04 -0.01 -0.04 1.46 1.52 2cnpA12 LYS 40 HG3 0.07 -0.04 0.02 -0.04 1.46 1.47 2cnpA12 LYS 40 HD2 0.05 0.03 -0.02 -0.04 1.69 1.71 2cnpA12 LYS 40 HD3 0.08 -0.06 -0.01 -0.04 1.68 1.64 2cnpA12 LYS 40 HE2 0.01 0.07 0.02 -0.04 2.99 3.05 2cnpA12 LYS 40 HE3 0.01 -0.08 -0.00 -0.04 2.99 2.88 2cnpA12 GLU 41 H 0.05 0.64 -0.01 -0.55 8.60 8.73 2cnpA12 GLU 41 HA 0.09 0.02 0.36 -0.75 4.29 4.01 2cnpA12 GLU 41 HB2 0.10 0.03 0.12 -0.04 2.09 2.29 2cnpA12 GLU 41 HB3 0.12 -0.08 0.02 -0.04 1.99 2.00 2cnpA12 GLU 41 HG2 0.12 0.13 0.13 -0.04 2.34 2.68 2cnpA12 GLU 41 HG3 0.20 -0.06 0.01 -0.04 2.34 2.45 2cnpA12 LEU 42 H 0.07 0.47 0.01 -0.55 8.37 8.37 2cnpA12 LEU 42 HA 0.07 0.05 0.64 -0.75 4.35 4.36 2cnpA12 LEU 42 HB2 0.09 0.09 0.24 -0.04 1.64 2.01 2cnpA12 LEU 42 HB3 0.10 -0.12 0.16 -0.04 1.64 1.74 2cnpA12 LEU 42 HG 0.10 0.00 -0.01 -0.04 1.64 1.69 2cnpA12 LEU 42 HD13 0.10 -0.02 0.00 -0.04 0.93 0.97 2cnpA12 LEU 42 HD23 0.09 0.01 -0.10 -0.04 0.89 0.85 2cnpA12 THR 43 H 0.05 0.52 -0.55 -0.55 8.28 7.75 2cnpA12 THR 43 HA 0.03 0.16 0.45 -0.75 4.39 4.28 2cnpA12 THR 43 HB 0.04 0.33 0.15 -0.04 4.32 4.80 2cnpA12 THR 43 HG23 0.03 0.01 0.11 -0.04 1.22 1.33 2cnpA12 ILE 44 H 0.04 0.73 -0.42 -0.55 8.25 8.05 2cnpA12 ILE 44 HA 0.01 0.07 0.40 -0.75 4.18 3.90 2cnpA12 ILE 44 HB 0.03 0.01 0.17 -0.04 1.89 2.06 2cnpA12 ILE 44 HG12 0.01 0.04 -0.09 -0.04 1.49 1.41 2cnpA12 ILE 44 HG13 0.05 0.08 -0.14 -0.04 1.21 1.17 2cnpA12 ILE 44 HG23 -0.05 -0.05 -0.01 -0.04 0.93 0.77 2cnpA12 ILE 44 HD13 0.04 -0.01 0.01 -0.04 0.88 0.87 2cnpA12 GLY 45 H 0.01 0.59 0.30 -0.55 8.43 8.78 2cnpA12 GLY 45 HA2 0.01 0.08 0.35 -0.51 4.01 3.94 2cnpA12 GLY 45 HA3 0.00 0.06 0.31 -0.51 4.01 3.87 2cnpA12 SER 46 H -0.01 0.05 -0.31 -0.55 8.46 7.64 2cnpA12 SER 46 HA -0.01 0.09 0.34 -0.75 4.49 4.15 2cnpA12 SER 46 HB2 -0.05 -0.07 -0.11 -0.04 3.95 3.69 2cnpA12 SER 46 HB3 -0.03 0.03 0.02 -0.04 3.93 3.91 2cnpA12 LYS 47 H -0.00 0.58 -0.46 -0.55 8.42 7.98 2cnpA12 LYS 47 HA 0.02 -0.01 0.25 -0.75 4.32 3.82 2cnpA12 LYS 47 HB2 0.00 0.12 -0.19 -0.04 1.87 1.76 2cnpA12 LYS 47 HB3 0.01 -0.09 0.02 -0.04 1.79 1.69 2cnpA12 LYS 47 HG2 0.01 0.20 -0.12 -0.04 1.46 1.50 2cnpA12 LYS 47 HG3 0.01 -0.03 -0.06 -0.04 1.46 1.33 2cnpA12 LYS 47 HD2 0.02 -0.11 -0.09 -0.04 1.69 1.48 2cnpA12 LYS 47 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 2cnpA12 LYS 47 HE2 0.02 -0.02 -0.10 -0.04 2.99 2.86 2cnpA12 LYS 47 HE3 0.02 0.05 -0.12 -0.04 2.99 2.89 2cnpA12 LEU 48 H -0.03 0.06 -0.14 -0.55 8.37 7.72 2cnpA12 LEU 48 HA -0.06 0.08 0.22 -0.75 4.35 3.85 2cnpA12 LEU 48 HB2 -0.18 -0.08 0.15 -0.04 1.64 1.50 2cnpA12 LEU 48 HB3 -0.24 0.05 0.03 -0.04 1.64 1.44 2cnpA12 LEU 48 HG -0.17 -0.06 -0.01 -0.04 1.64 1.36 2cnpA12 LEU 48 HD13 -0.66 0.01 0.00 -0.04 0.93 0.24 2cnpA12 LEU 48 HD23 -0.15 0.03 -0.02 -0.04 0.89 0.70 2cnpA12 GLN 49 H -0.01 0.25 0.23 -0.55 8.47 8.39 2cnpA12 GLN 49 HA 0.01 0.06 0.47 -0.75 4.36 4.14 2cnpA12 GLN 49 HB2 0.02 0.02 -0.01 -0.04 2.15 2.14 2cnpA12 GLN 49 HB3 0.06 -0.04 0.02 -0.04 2.02 2.03 2cnpA12 GLN 49 HG2 0.02 -0.03 -0.12 -0.04 2.40 2.22 2cnpA12 GLN 49 HG3 0.01 0.01 0.04 -0.04 2.39 2.41 2cnpA12 GLN 49 HE21 0.01 -0.03 0.01 -0.04 6.97 6.91 2cnpA12 GLN 49 HE22 0.01 0.04 0.04 -0.04 7.69 7.75 2cnpA12 ASP 50 H 0.06 0.42 0.52 -0.55 8.40 8.86 2cnpA12 ASP 50 HA 0.01 0.12 0.60 -0.75 4.63 4.61 2cnpA12 ASP 50 HB2 0.00 -0.00 -0.04 -0.04 2.71 2.63 2cnpA12 ASP 50 HB3 -0.01 -0.04 -0.02 -0.04 2.70 2.58 2cnpA12 ALA 51 H 0.05 0.20 0.20 -0.55 8.40 8.30 2cnpA12 ALA 51 HA -0.09 0.08 0.30 -0.75 4.34 3.87 2cnpA12 ALA 51 HB3 -0.09 0.03 0.17 -0.04 1.41 1.48 2cnpA12 GLU 52 H 0.09 0.21 -0.14 -0.55 8.60 8.21 2cnpA12 GLU 52 HA -0.07 0.06 0.37 -0.75 4.29 3.90 2cnpA12 GLU 52 HB2 0.14 -0.00 0.08 -0.04 2.09 2.27 2cnpA12 GLU 52 HB3 0.06 0.01 -0.01 -0.04 1.99 2.01 2cnpA12 GLU 52 HG2 0.03 0.02 -0.15 -0.04 2.34 2.21 2cnpA12 GLU 52 HG3 0.04 -0.02 0.04 -0.04 2.34 2.36 2cnpA12 ILE 53 H -0.00 0.25 -0.34 -0.55 8.25 7.61 2cnpA12 ILE 53 HA -0.00 0.06 0.38 -0.75 4.18 3.86 2cnpA12 ILE 53 HB -0.01 0.11 0.15 -0.04 1.89 2.10 2cnpA12 ILE 53 HG12 0.00 0.08 -0.02 -0.04 1.49 1.51 2cnpA12 ILE 53 HG13 0.01 0.01 -0.03 -0.04 1.21 1.16 2cnpA12 ILE 53 HG23 -0.00 -0.00 -0.05 -0.04 0.93 0.83 2cnpA12 ILE 53 HD13 0.02 0.00 -0.26 -0.04 0.88 0.60 2cnpA12 VAL 54 H -0.04 0.67 -0.06 -0.55 8.24 8.26 2cnpA12 VAL 54 HA -0.04 -0.00 0.34 -0.75 4.13 3.68 2cnpA12 VAL 54 HB -0.09 0.09 0.03 -0.04 2.12 2.11 2cnpA12 VAL 54 HG13 -0.07 -0.01 -0.08 -0.04 0.97 0.77 2cnpA12 VAL 54 HG23 -0.03 0.02 -0.03 -0.04 0.95 0.86 2cnpA12 LYS 55 H -0.17 0.64 -0.16 -0.55 8.42 8.18 2cnpA12 LYS 55 HA -0.43 -0.03 0.48 -0.75 4.32 3.59 2cnpA12 LYS 55 HB2 -0.34 0.08 0.16 -0.04 1.87 1.74 2cnpA12 LYS 55 HB3 -0.53 0.01 -0.03 -0.04 1.79 1.18 2cnpA12 LYS 55 HG2 -1.00 -0.00 -0.03 -0.04 1.46 0.39 2cnpA12 LYS 55 HG3 -2.38 -0.07 0.03 -0.04 1.46 -1.00 2cnpA12 LYS 55 HD2 -0.39 0.06 -0.02 -0.04 1.69 1.31 2cnpA12 LYS 55 HD3 -0.51 0.07 0.05 -0.04 1.68 1.25 2cnpA12 LYS 55 HE2 -0.45 -0.04 -0.04 -0.04 2.99 2.43 2cnpA12 LYS 55 HE3 -0.29 -0.07 -0.27 -0.04 2.99 2.33 2cnpA12 LEU 56 H -0.04 0.66 -0.08 -0.55 8.37 8.36 2cnpA12 LEU 56 HA 0.12 -0.03 0.39 -0.75 4.35 4.08 2cnpA12 LEU 56 HB2 0.01 0.14 0.22 -0.04 1.64 1.97 2cnpA12 LEU 56 HB3 0.03 -0.05 0.02 -0.04 1.64 1.60 2cnpA12 LEU 56 HG 0.04 0.04 0.07 -0.04 1.64 1.76 2cnpA12 LEU 56 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 2cnpA12 LEU 56 HD23 0.06 -0.02 0.01 -0.04 0.89 0.90 2cnpA12 MET 57 H -0.00 0.61 -0.16 -0.55 8.47 8.37 2cnpA12 MET 57 HA 0.02 0.03 0.46 -0.75 4.52 4.28 2cnpA12 MET 57 HB2 -0.01 0.03 0.15 -0.04 2.15 2.28 2cnpA12 MET 57 HB3 0.01 -0.04 0.01 -0.04 2.03 1.96 2cnpA12 MET 57 HG2 -0.01 0.16 -0.09 -0.04 2.63 2.65 2cnpA12 MET 57 HG3 -0.00 -0.04 -0.03 -0.04 2.56 2.44 2cnpA12 MET 57 HE3 0.01 -0.02 -0.11 -0.04 2.10 1.94 2cnpA12 ASP 58 H -0.00 0.76 0.07 -0.55 8.40 8.68 2cnpA12 ASP 58 HA 0.03 -0.05 0.33 -0.75 4.63 4.19 2cnpA12 ASP 58 HB2 -0.03 0.02 0.11 -0.04 2.71 2.77 2cnpA12 ASP 58 HB3 -0.02 0.10 0.20 -0.04 2.70 2.94 2cnpA12 ASP 59 H 0.18 0.71 -0.35 -0.55 8.40 8.40 2cnpA12 ASP 59 HA 0.18 -0.09 0.35 -0.75 4.63 4.30 2cnpA12 ASP 59 HB2 0.32 0.02 0.05 -0.04 2.71 3.07 2cnpA12 ASP 59 HB3 0.12 0.25 0.09 -0.04 2.70 3.12 2cnpA12 LEU 60 H 0.05 0.66 -0.17 -0.55 8.37 8.37 2cnpA12 LEU 60 HA 0.02 0.19 0.37 -0.75 4.35 4.18 2cnpA12 LEU 60 HB2 0.01 -0.04 0.15 -0.04 1.64 1.73 2cnpA12 LEU 60 HB3 0.02 -0.04 0.11 -0.04 1.64 1.69 2cnpA12 LEU 60 HG 0.03 0.21 0.17 -0.04 1.64 2.01 2cnpA12 LEU 60 HD13 0.02 -0.03 -0.14 -0.04 0.93 0.73 2cnpA12 LEU 60 HD23 0.01 -0.03 0.03 -0.04 0.89 0.85 2cnpA12 ASP 61 H 0.04 0.46 -0.42 -0.55 8.40 7.93 2cnpA12 ASP 61 HA 0.01 0.09 0.73 -0.75 4.63 4.72 2cnpA12 ASP 61 HB2 0.02 -0.02 0.03 -0.04 2.71 2.69 2cnpA12 ASP 61 HB3 0.03 0.08 0.16 -0.04 2.70 2.92 2cnpA12 ARG 62 H 0.05 0.67 0.12 -0.55 8.46 8.75 2cnpA12 ARG 62 HA 0.03 0.00 0.34 -0.75 4.34 3.96 2cnpA12 ARG 62 HB2 0.09 0.00 0.02 -0.04 1.90 1.97 2cnpA12 ARG 62 HB3 0.08 0.04 0.01 -0.04 1.80 1.89 2cnpA12 ARG 62 HG2 0.02 -0.03 -0.11 -0.04 1.67 1.50 2cnpA12 ARG 62 HG3 0.04 -0.02 0.03 -0.04 1.67 1.68 2cnpA12 ARG 62 HD2 0.07 0.01 -0.09 -0.04 3.22 3.16 2cnpA12 ARG 62 HD3 0.07 -0.06 -0.07 -0.04 3.22 3.12 2cnpA12 ASN 63 H 0.02 0.63 -0.42 -0.55 8.53 8.22 2cnpA12 ASN 63 HA -0.01 -0.04 0.59 -0.75 4.76 4.55 2cnpA12 ASN 63 HB2 -0.02 0.14 0.16 -0.04 2.88 3.12 2cnpA12 ASN 63 HB3 -0.02 -0.14 0.15 -0.04 2.79 2.75 2cnpA12 ASN 63 HD21 -0.08 0.06 -0.10 -0.04 7.03 6.86 2cnpA12 ASN 63 HD22 -0.11 -0.02 -0.18 -0.04 7.74 7.39 2cnpA12 LYS 64 H 0.00 0.16 -0.12 -0.55 8.42 7.92 2cnpA12 LYS 64 HA 0.00 0.25 0.78 -0.75 4.32 4.61 2cnpA12 LYS 64 HB2 0.00 -0.14 0.13 -0.04 1.87 1.82 2cnpA12 LYS 64 HB3 0.00 -0.02 0.10 -0.04 1.79 1.84 2cnpA12 LYS 64 HG2 0.01 0.15 0.22 -0.04 1.46 1.80 2cnpA12 LYS 64 HG3 0.01 0.17 0.14 -0.04 1.46 1.74 2cnpA12 LYS 64 HD2 0.00 -0.06 0.05 -0.04 1.69 1.65 2cnpA12 LYS 64 HD3 0.00 -0.04 0.06 -0.04 1.68 1.66 2cnpA12 LYS 64 HE2 0.00 -0.06 0.03 -0.04 2.99 2.93 2cnpA12 LYS 64 HE3 0.01 -0.02 0.09 -0.04 2.99 3.02 2cnpA12 ASP 65 H -0.00 0.09 -0.09 -0.55 8.40 7.85 2cnpA12 ASP 65 HA -0.01 0.09 0.33 -0.75 4.63 4.29 2cnpA12 ASP 65 HB2 -0.00 -0.02 0.09 -0.04 2.71 2.74 2cnpA12 ASP 65 HB3 -0.00 -0.01 0.17 -0.04 2.70 2.81 2cnpA12 GLN 66 H -0.01 0.20 -0.01 -0.55 8.47 8.11 2cnpA12 GLN 66 HA -0.01 0.19 0.71 -0.75 4.36 4.50 2cnpA12 GLN 66 HB2 -0.01 0.17 0.13 -0.04 2.15 2.40 2cnpA12 GLN 66 HB3 -0.01 0.03 0.15 -0.04 2.02 2.16 2cnpA12 GLN 66 HG2 -0.00 0.06 0.03 -0.04 2.40 2.45 2cnpA12 GLN 66 HG3 -0.00 0.10 -0.11 -0.04 2.39 2.34 2cnpA12 GLN 66 HE21 0.00 0.44 -0.11 -0.04 6.97 7.26 2cnpA12 GLN 66 HE22 0.01 0.45 -0.13 -0.04 7.69 7.98 2cnpA12 GLU 67 H -0.01 0.27 0.16 -0.55 8.60 8.46 2cnpA12 GLU 67 HA -0.02 0.10 0.69 -0.75 4.29 4.31 2cnpA12 GLU 67 HB2 -0.02 -0.00 0.02 -0.04 2.09 2.04 2cnpA12 GLU 67 HB3 -0.02 0.03 -0.18 -0.04 1.99 1.78 2cnpA12 GLU 67 HG2 -0.01 0.07 -0.11 -0.04 2.34 2.24 2cnpA12 GLU 67 HG3 -0.02 -0.03 -0.21 -0.04 2.34 2.04 2cnpA12 VAL 68 H -0.02 0.73 0.35 -0.55 8.24 8.75 2cnpA12 VAL 68 HA -0.01 0.11 0.86 -0.75 4.13 4.33 2cnpA12 VAL 68 HB 0.01 -0.05 0.02 -0.04 2.12 2.06 2cnpA12 VAL 68 HG13 -0.02 0.02 -0.07 -0.04 0.97 0.86 2cnpA12 VAL 68 HG23 -0.06 -0.01 -0.02 -0.04 0.95 0.83 2cnpA12 ASN 69 H -0.01 0.06 0.19 -0.55 8.53 8.23 2cnpA12 ASN 69 HA 0.04 0.42 1.00 -0.75 4.76 5.46 2cnpA12 ASN 69 HB2 -0.63 0.10 0.20 -0.04 2.88 2.51 2cnpA12 ASN 69 HB3 -0.19 0.06 0.10 -0.04 2.79 2.72 2cnpA12 ASN 69 HD21 0.43 0.14 0.09 -0.04 7.03 7.65 2cnpA12 ASN 69 HD22 0.18 0.03 0.06 -0.04 7.74 7.97 2cnpA12 PHE 70 H 0.34 0.49 0.30 -0.55 8.34 8.91 2cnpA12 PHE 70 HA -0.76 0.11 0.46 -0.75 4.62 3.67 2cnpA12 PHE 70 HB2 -0.55 0.13 0.20 -0.04 3.15 2.88 2cnpA12 PHE 70 HB3 -0.01 -0.07 0.21 -0.04 3.06 3.15 2cnpA12 PHE 70 HD2 -0.90 -0.00 0.00 -0.04 7.28 6.34 2cnpA12 PHE 70 HE2 -0.04 0.04 -0.07 -0.04 7.38 7.27 2cnpA12 PHE 70 HZ -0.02 0.02 -0.06 -0.04 7.32 7.22 2cnpA12 GLN 71 H 0.18 0.15 -0.05 -0.55 8.47 8.20 2cnpA12 GLN 71 HA -0.31 0.09 0.28 -0.75 4.36 3.66 2cnpA12 GLN 71 HB2 0.09 0.03 0.10 -0.04 2.15 2.33 2cnpA12 GLN 71 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 2cnpA12 GLN 71 HG2 0.00 0.05 -0.01 -0.04 2.40 2.40 2cnpA12 GLN 71 HG3 -0.06 -0.01 -0.03 -0.04 2.39 2.26 2cnpA12 GLN 71 HE21 -0.15 -0.05 0.01 -0.04 6.97 6.74 2cnpA12 GLN 71 HE22 -0.11 0.04 -0.02 -0.04 7.69 7.56 2cnpA12 GLU 72 H 0.00 0.05 -0.30 -0.55 8.60 7.80 2cnpA12 GLU 72 HA -0.01 0.07 0.56 -0.75 4.29 4.15 2cnpA12 GLU 72 HB2 0.02 -0.09 0.19 -0.04 2.09 2.17 2cnpA12 GLU 72 HB3 0.01 0.07 0.01 -0.04 1.99 2.04 2cnpA12 GLU 72 HG2 0.00 -0.04 0.05 -0.04 2.34 2.31 2cnpA12 GLU 72 HG3 0.00 0.04 0.10 -0.04 2.34 2.44 2cnpA12 TYR 73 H 0.10 0.66 -0.08 -0.55 8.29 8.41 2cnpA12 TYR 73 HA -0.09 0.00 0.46 -0.75 4.56 4.18 2cnpA12 TYR 73 HB2 0.10 -0.02 0.02 -0.04 3.06 3.12 2cnpA12 TYR 73 HB3 -0.01 0.11 0.17 -0.04 2.98 3.21 2cnpA12 TYR 73 HD2 -0.30 0.01 0.01 -0.04 7.15 6.83 2cnpA12 TYR 73 HE2 0.06 0.01 -0.09 -0.04 6.85 6.78 2cnpA12 ILE 74 H -0.30 0.69 -0.05 -0.55 8.25 8.04 2cnpA12 ILE 74 HA -0.60 0.01 0.40 -0.75 4.18 3.23 2cnpA12 ILE 74 HB -0.36 0.12 0.13 -0.04 1.89 1.73 2cnpA12 ILE 74 HG12 -1.07 0.15 -0.03 -0.04 1.49 0.50 2cnpA12 ILE 74 HG13 -1.01 -0.05 -0.07 -0.04 1.21 0.03 2cnpA12 ILE 74 HG23 -0.24 -0.01 -0.07 -0.04 0.93 0.58 2cnpA12 ILE 74 HD13 -0.46 -0.00 -0.05 -0.04 0.88 0.32 2cnpA12 THR 75 H -0.13 0.52 -0.25 -0.55 8.28 7.88 2cnpA12 THR 75 HA -0.08 -0.01 0.51 -0.75 4.39 4.06 2cnpA12 THR 75 HB -0.00 0.10 0.21 -0.04 4.32 4.58 2cnpA12 THR 75 HG23 -0.02 -0.02 -0.02 -0.04 1.22 1.12 2cnpA12 PHE 76 H 0.08 0.67 -0.07 -0.55 8.34 8.46 2cnpA12 PHE 76 HA -0.08 -0.01 0.43 -0.75 4.62 4.21 2cnpA12 PHE 76 HB2 -0.03 0.04 0.14 -0.04 3.15 3.26 2cnpA12 PHE 76 HB3 -0.07 0.15 0.21 -0.04 3.06 3.30 2cnpA12 PHE 76 HD2 -0.03 0.01 -0.08 -0.04 7.28 7.14 2cnpA12 PHE 76 HE2 -0.01 0.01 -0.07 -0.04 7.38 7.27 2cnpA12 PHE 76 HZ -0.01 0.06 -0.20 -0.04 7.32 7.13 2cnpA12 LEU 77 H -0.06 0.64 -0.08 -0.55 8.37 8.32 2cnpA12 LEU 77 HA -0.09 -0.01 0.40 -0.75 4.35 3.90 2cnpA12 LEU 77 HB2 -0.28 0.10 0.13 -0.04 1.64 1.55 2cnpA12 LEU 77 HB3 -0.15 -0.05 -0.00 -0.04 1.64 1.40 2cnpA12 LEU 77 HG -0.44 0.16 -0.00 -0.04 1.64 1.32 2cnpA12 LEU 77 HD13 -0.36 -0.01 -0.05 -0.04 0.93 0.46 2cnpA12 LEU 77 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.85 2cnpA12 GLY 78 H -0.13 0.70 -0.12 -0.55 8.43 8.33 2cnpA12 GLY 78 HA2 -0.11 -0.01 0.39 -0.51 4.01 3.77 2cnpA12 GLY 78 HA3 -0.10 0.07 0.33 -0.51 4.01 3.79 2cnpA12 ALA 79 H -0.11 0.76 -0.06 -0.55 8.40 8.44 2cnpA12 ALA 79 HA -0.11 0.01 0.44 -0.75 4.34 3.94 2cnpA12 ALA 79 HB3 -0.12 0.02 0.10 -0.04 1.41 1.37 2cnpA12 LEU 80 H -0.25 0.68 -0.09 -0.55 8.37 8.16 2cnpA12 LEU 80 HA -0.35 -0.07 0.35 -0.75 4.35 3.53 2cnpA12 LEU 80 HB2 -0.36 0.06 0.09 -0.04 1.64 1.39 2cnpA12 LEU 80 HB3 -0.29 0.16 0.20 -0.04 1.64 1.67 2cnpA12 LEU 80 HG -0.91 -0.04 -0.26 -0.04 1.64 0.38 2cnpA12 LEU 80 HD13 -0.21 -0.03 -0.20 -0.04 0.93 0.45 2cnpA12 LEU 80 HD23 -0.09 0.01 -0.02 -0.04 0.89 0.74 2cnpA12 ALA 81 H -0.28 0.74 -0.12 -0.55 8.40 8.19 2cnpA12 ALA 81 HA -0.37 -0.06 0.36 -0.75 4.34 3.51 2cnpA12 ALA 81 HB3 -0.10 0.03 0.12 -0.04 1.41 1.43 2cnpA12 MET 82 H -0.14 0.71 -0.11 -0.55 8.47 8.39 2cnpA12 MET 82 HA -0.04 0.01 0.33 -0.75 4.52 4.07 2cnpA12 MET 82 HB2 -0.06 -0.02 0.08 -0.04 2.15 2.11 2cnpA12 MET 82 HB3 -0.08 0.06 0.13 -0.04 2.03 2.10 2cnpA12 MET 82 HG2 -0.04 -0.01 -0.24 -0.04 2.63 2.30 2cnpA12 MET 82 HG3 -0.03 -0.05 -0.17 -0.04 2.56 2.26 2cnpA12 MET 82 HE3 -0.04 -0.01 -0.06 -0.04 2.10 1.94 2cnpA12 ILE 83 H -0.15 0.68 -0.14 -0.55 8.25 8.09 2cnpA12 ILE 83 HA -0.04 0.03 0.34 -0.75 4.18 3.76 2cnpA12 ILE 83 HB -0.16 0.03 0.20 -0.04 1.89 1.93 2cnpA12 ILE 83 HG12 -0.07 -0.04 -0.00 -0.04 1.49 1.34 2cnpA12 ILE 83 HG13 -0.10 0.14 0.04 -0.04 1.21 1.25 2cnpA12 ILE 83 HG23 -0.03 -0.05 -0.06 -0.04 0.93 0.75 2cnpA12 ILE 83 HD13 -0.13 -0.04 -0.12 -0.04 0.88 0.54 2cnpA12 TYR 84 H -0.16 0.59 -0.01 -0.55 8.29 8.16 2cnpA12 TYR 84 HA -0.03 0.06 0.67 -0.75 4.56 4.51 2cnpA12 TYR 84 HB2 -0.02 -0.05 0.09 -0.04 3.06 3.04 2cnpA12 TYR 84 HB3 -0.03 -0.08 0.12 -0.04 2.98 2.95 2cnpA12 TYR 84 HD2 -0.03 0.02 0.04 -0.04 7.15 7.14 2cnpA12 TYR 84 HE2 -0.02 -0.02 -0.00 -0.04 6.85 6.76 2cnpA12 ASN 85 H 0.15 0.71 -0.10 -0.55 8.53 8.75 2cnpA12 ASN 85 HA 0.08 0.02 0.69 -0.75 4.76 4.79 2cnpA12 ASN 85 HB2 0.05 0.12 0.15 -0.04 2.88 3.16 2cnpA12 ASN 85 HB3 0.05 -0.13 0.13 -0.04 2.79 2.80 2cnpA12 ASN 85 HD21 0.18 0.50 0.20 -0.04 7.03 7.87 2cnpA12 ASN 85 HD22 0.27 -0.08 0.03 -0.04 7.74 7.92 2cnpA12 GLU 86 H 0.05 0.57 -0.19 -0.55 8.60 8.48 2cnpA12 GLU 86 HA 0.01 0.18 0.27 -0.75 4.29 4.00 2cnpA12 GLU 86 HB2 0.01 -0.07 0.08 -0.04 2.09 2.07 2cnpA12 GLU 86 HB3 0.01 -0.01 0.09 -0.04 1.99 2.04 2cnpA12 GLU 86 HG2 0.02 0.22 0.13 -0.04 2.34 2.66 2cnpA12 GLU 86 HG3 0.03 0.12 0.17 -0.04 2.34 2.62 2cnpA12 ALA 87 H 0.02 0.04 -0.45 -0.55 8.40 7.46 2cnpA12 ALA 87 HA 0.00 0.03 0.34 -0.75 4.34 3.96 2cnpA12 ALA 87 HB3 0.01 -0.00 0.00 -0.04 1.41 1.38 2cnpA12 LEU 88 H 0.01 0.69 -0.22 -0.55 8.37 8.30 2cnpA12 LEU 88 HA -0.00 0.02 0.54 -0.75 4.35 4.15 2cnpA12 LEU 88 HB2 -0.01 0.21 0.09 -0.04 1.64 1.89 2cnpA12 LEU 88 HB3 -0.02 -0.07 0.08 -0.04 1.64 1.60 2cnpA12 LEU 88 HG 0.00 -0.04 -0.02 -0.04 1.64 1.54 2cnpA12 LEU 88 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.83 2cnpA12 LEU 88 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2cnpA12 LYS 89 H -0.00 0.62 -0.29 -0.55 8.42 8.19 2cnpA12 LYS 89 HA -0.01 0.04 0.34 -0.75 4.32 3.93 2cnpA12 LYS 89 HB2 -0.01 0.08 0.23 -0.04 1.87 2.13 2cnpA12 LYS 89 HB3 -0.01 -0.08 0.13 -0.04 1.79 1.79 2cnpA12 LYS 89 HG2 -0.02 -0.09 -0.16 -0.04 1.46 1.15 2cnpA12 LYS 89 HG3 -0.01 0.08 -0.02 -0.04 1.46 1.47 2cnpA12 LYS 89 HD2 -0.00 0.27 0.06 -0.04 1.69 1.98 2cnpA12 LYS 89 HD3 -0.00 -0.08 0.10 -0.04 1.68 1.65 2cnpA12 LYS 89 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.92 2cnpA12 LYS 89 HE3 -0.02 -0.06 -0.05 -0.04 2.99 2.81 2cnpA12 GLY 90 H -0.01 0.58 -0.14 -0.55 8.43 8.31 2cnpA12 GLY 90 HA2 -0.01 0.16 0.51 -0.51 4.01 4.17 2cnpA12 GLY 90 HA3 -0.01 0.04 0.07 -0.51 4.01 3.61