============================================================================= 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 6.172 8.706 -1.881 -99.200 -91.000 HIS 17 0.900 5.385 7.898 -9.745 -99.200 -91.000 TYR 19 0.840 1.166 16.233 -4.601 -99.200 -91.000 HIS 27 0.900 11.902 4.739 -1.108 -99.200 -91.000 PHE 70 1.000 5.299 3.858 -0.304 -99.200 -91.000 TYR 73 0.840 2.441 9.051 1.126 -99.200 -91.000 PHE 76 1.000 2.200 14.333 7.183 -99.200 -91.000 TYR 84 0.840 -8.194 11.965 9.874 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cnpA16 MET 1 HA 0.01 -0.02 0.17 -0.75 4.52 3.92 2cnpA16 MET 1 HB2 0.01 -0.02 -0.04 -0.04 2.15 2.06 2cnpA16 MET 1 HB3 0.01 -0.03 -0.03 -0.04 2.03 1.94 2cnpA16 MET 1 HG2 0.01 0.02 -0.00 -0.04 2.63 2.61 2cnpA16 MET 1 HG3 0.01 0.01 0.03 -0.04 2.56 2.56 2cnpA16 MET 1 HE3 0.01 -0.00 0.01 -0.04 2.10 2.07 2cnpA16 ALA 2 H 0.01 0.14 0.02 -0.55 8.40 8.02 2cnpA16 ALA 2 HA 0.01 0.08 0.46 -0.75 4.34 4.13 2cnpA16 ALA 2 HB3 0.01 0.01 0.10 -0.04 1.41 1.50 2cnpA16 SER 3 H 0.01 0.63 0.14 -0.55 8.46 8.69 2cnpA16 SER 3 HA 0.01 0.13 0.33 -0.75 4.49 4.21 2cnpA16 SER 3 HB2 0.01 -0.21 0.05 -0.04 3.95 3.75 2cnpA16 SER 3 HB3 0.01 0.04 0.13 -0.04 3.93 4.07 2cnpA16 PRO 4 HA 0.02 0.12 0.35 -0.51 4.44 4.41 2cnpA16 PRO 4 HB2 0.01 -0.00 0.11 -0.04 2.28 2.35 2cnpA16 PRO 4 HB3 0.01 0.08 0.10 -0.04 2.02 2.16 2cnpA16 PRO 4 HG2 0.01 0.08 0.10 -0.04 2.03 2.18 2cnpA16 PRO 4 HG3 0.01 0.09 0.11 -0.04 2.03 2.20 2cnpA16 PRO 4 HD2 0.01 0.09 0.21 -0.04 3.68 3.96 2cnpA16 PRO 4 HD3 0.01 0.18 0.22 -0.04 3.65 4.02 2cnpA16 LEU 5 H 0.02 0.15 -0.16 -0.55 8.37 7.84 2cnpA16 LEU 5 HA 0.02 0.08 0.49 -0.75 4.35 4.18 2cnpA16 LEU 5 HB2 0.02 -0.01 0.08 -0.04 1.64 1.68 2cnpA16 LEU 5 HB3 0.02 0.05 -0.09 -0.04 1.64 1.59 2cnpA16 LEU 5 HG 0.01 0.00 0.03 -0.04 1.64 1.65 2cnpA16 LEU 5 HD13 0.01 0.02 -0.00 -0.04 0.93 0.92 2cnpA16 LEU 5 HD23 0.02 0.01 0.02 -0.04 0.89 0.89 2cnpA16 ASP 6 H 0.02 0.17 -0.31 -0.55 8.40 7.74 2cnpA16 ASP 6 HA 0.03 0.03 0.34 -0.75 4.63 4.27 2cnpA16 ASP 6 HB2 0.02 0.00 0.12 -0.04 2.71 2.81 2cnpA16 ASP 6 HB3 0.02 0.06 0.01 -0.04 2.70 2.75 2cnpA16 GLN 7 H 0.02 0.62 -0.25 -0.55 8.47 8.31 2cnpA16 GLN 7 HA 0.03 0.02 0.42 -0.75 4.36 4.08 2cnpA16 GLN 7 HB2 0.02 0.12 -0.01 -0.04 2.15 2.25 2cnpA16 GLN 7 HB3 0.02 0.07 0.11 -0.04 2.02 2.18 2cnpA16 GLN 7 HG2 0.03 -0.03 -0.16 -0.04 2.40 2.20 2cnpA16 GLN 7 HG3 0.02 -0.02 0.01 -0.04 2.39 2.37 2cnpA16 GLN 7 HE21 0.02 0.07 -0.02 -0.04 6.97 7.00 2cnpA16 GLN 7 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2cnpA16 ALA 8 H 0.03 0.69 -0.04 -0.55 8.40 8.54 2cnpA16 ALA 8 HA 0.04 0.01 0.38 -0.75 4.34 4.02 2cnpA16 ALA 8 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 2cnpA16 ILE 9 H 0.05 0.75 -0.04 -0.55 8.25 8.46 2cnpA16 ILE 9 HA 0.09 -0.02 0.51 -0.75 4.18 4.00 2cnpA16 ILE 9 HB 0.05 0.12 0.17 -0.04 1.89 2.20 2cnpA16 ILE 9 HG12 0.06 -0.05 0.03 -0.04 1.49 1.50 2cnpA16 ILE 9 HG13 0.04 0.04 0.08 -0.04 1.21 1.33 2cnpA16 ILE 9 HG23 0.10 -0.01 -0.09 -0.04 0.93 0.88 2cnpA16 ILE 9 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.75 2cnpA16 GLY 10 H 0.06 0.67 -0.18 -0.55 8.43 8.43 2cnpA16 GLY 10 HA2 0.07 -0.07 0.36 -0.51 4.01 3.87 2cnpA16 GLY 10 HA3 0.05 0.11 0.35 -0.51 4.01 4.02 2cnpA16 LEU 11 H 0.07 0.63 -0.15 -0.55 8.37 8.37 2cnpA16 LEU 11 HA 0.09 -0.02 0.50 -0.75 4.35 4.16 2cnpA16 LEU 11 HB2 0.07 0.15 0.24 -0.04 1.64 2.05 2cnpA16 LEU 11 HB3 0.08 -0.04 0.03 -0.04 1.64 1.67 2cnpA16 LEU 11 HG 0.05 -0.01 0.03 -0.04 1.64 1.68 2cnpA16 LEU 11 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 2cnpA16 LEU 11 HD23 0.06 -0.01 0.02 -0.04 0.89 0.91 2cnpA16 LEU 12 H 0.12 0.59 0.00 -0.55 8.37 8.53 2cnpA16 LEU 12 HA 0.24 -0.01 0.38 -0.75 4.35 4.20 2cnpA16 LEU 12 HB2 0.14 0.12 0.22 -0.04 1.64 2.07 2cnpA16 LEU 12 HB3 0.20 -0.07 -0.00 -0.04 1.64 1.73 2cnpA16 LEU 12 HG 0.05 -0.04 0.02 -0.04 1.64 1.64 2cnpA16 LEU 12 HD13 0.06 0.02 -0.01 -0.04 0.93 0.96 2cnpA16 LEU 12 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.78 2cnpA16 ILE 13 H 0.21 0.77 -0.09 -0.55 8.25 8.59 2cnpA16 ILE 13 HA 0.33 -0.04 0.48 -0.75 4.18 4.19 2cnpA16 ILE 13 HB 0.12 0.14 0.14 -0.04 1.89 2.25 2cnpA16 ILE 13 HG12 0.05 -0.07 -0.00 -0.04 1.49 1.42 2cnpA16 ILE 13 HG13 0.19 0.16 -0.05 -0.04 1.21 1.46 2cnpA16 ILE 13 HG23 0.07 -0.02 -0.12 -0.04 0.93 0.83 2cnpA16 ILE 13 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.77 2cnpA16 GLY 14 H 0.15 0.79 -0.02 -0.55 8.43 8.81 2cnpA16 GLY 14 HA2 0.12 -0.04 0.36 -0.51 4.01 3.94 2cnpA16 GLY 14 HA3 0.10 0.09 0.35 -0.51 4.01 4.04 2cnpA16 ILE 15 H 0.19 0.73 -0.08 -0.55 8.25 8.55 2cnpA16 ILE 15 HA 0.20 0.00 0.39 -0.75 4.18 4.02 2cnpA16 ILE 15 HB 0.29 0.11 0.15 -0.04 1.89 2.40 2cnpA16 ILE 15 HG12 0.15 0.07 0.06 -0.04 1.49 1.73 2cnpA16 ILE 15 HG13 0.16 -0.06 -0.07 -0.04 1.21 1.20 2cnpA16 ILE 15 HG23 0.25 -0.03 -0.12 -0.04 0.93 0.99 2cnpA16 ILE 15 HD13 0.15 -0.01 -0.00 -0.04 0.88 0.97 2cnpA16 PHE 16 H 0.33 0.58 -0.19 -0.55 8.34 8.51 2cnpA16 PHE 16 HA -0.36 -0.04 0.46 -0.75 4.62 3.92 2cnpA16 PHE 16 HB2 -0.29 0.03 0.15 -0.04 3.15 3.01 2cnpA16 PHE 16 HB3 0.07 0.14 0.25 -0.04 3.06 3.48 2cnpA16 PHE 16 HD2 -0.79 0.02 -0.03 -0.04 7.28 6.43 2cnpA16 PHE 16 HE2 -0.12 0.04 -0.10 -0.04 7.38 7.16 2cnpA16 PHE 16 HZ -0.10 0.04 -0.40 -0.04 7.32 6.82 2cnpA16 HIS 17 H 0.33 0.78 0.05 -0.55 8.41 9.03 2cnpA16 HIS 17 HA -0.04 -0.07 0.27 -0.75 4.63 4.04 2cnpA16 HIS 17 HB2 0.11 0.03 0.09 -0.04 3.26 3.45 2cnpA16 HIS 17 HB3 0.06 0.09 0.10 -0.04 3.20 3.40 2cnpA16 HIS 17 HD2 0.03 -0.02 -0.02 -0.04 6.97 6.91 2cnpA16 HIS 17 HE1 -0.01 0.03 0.02 -0.04 7.75 7.75 2cnpA16 LYS 18 H 0.16 0.67 -0.26 -0.55 8.42 8.44 2cnpA16 LYS 18 HA -0.01 -0.02 0.39 -0.75 4.32 3.93 2cnpA16 LYS 18 HB2 0.06 0.01 0.08 -0.04 1.87 1.97 2cnpA16 LYS 18 HB3 0.20 0.20 0.11 -0.04 1.79 2.26 2cnpA16 LYS 18 HG2 -0.49 -0.01 -0.17 -0.04 1.46 0.74 2cnpA16 LYS 18 HG3 -0.14 -0.04 0.04 -0.04 1.46 1.28 2cnpA16 LYS 18 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.62 2cnpA16 LYS 18 HD3 0.19 0.02 -0.02 -0.04 1.68 1.83 2cnpA16 LYS 18 HE2 0.06 -0.01 -0.04 -0.04 2.99 2.96 2cnpA16 LYS 18 HE3 -0.14 -0.01 -0.06 -0.04 2.99 2.75 2cnpA16 TYR 19 H 0.13 0.51 -0.23 -0.55 8.29 8.14 2cnpA16 TYR 19 HA -0.07 0.12 0.78 -0.75 4.56 4.63 2cnpA16 TYR 19 HB2 -0.19 0.06 0.17 -0.04 3.06 3.06 2cnpA16 TYR 19 HB3 -0.13 -0.14 0.04 -0.04 2.98 2.71 2cnpA16 TYR 19 HD2 -0.03 0.11 0.04 -0.04 7.15 7.22 2cnpA16 TYR 19 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.77 2cnpA16 SER 20 H -0.33 0.62 0.17 -0.55 8.46 8.36 2cnpA16 SER 20 HA -0.29 -0.04 0.38 -0.75 4.49 3.78 2cnpA16 SER 20 HB2 -0.72 -0.02 -0.05 -0.04 3.95 3.12 2cnpA16 SER 20 HB3 -0.65 0.21 -0.01 -0.04 3.93 3.44 2cnpA16 GLY 21 H -0.13 0.54 -0.25 -0.55 8.43 8.04 2cnpA16 GLY 21 HA2 -0.18 -0.08 0.29 -0.51 4.01 3.54 2cnpA16 GLY 21 HA3 -0.01 0.10 0.37 -0.51 4.01 3.95 2cnpA16 LYS 22 H -0.08 0.51 0.32 -0.55 8.42 8.62 2cnpA16 LYS 22 HA -0.02 0.02 0.40 -0.75 4.32 3.96 2cnpA16 LYS 22 HB2 -0.03 -0.09 0.04 -0.04 1.87 1.75 2cnpA16 LYS 22 HB3 -0.03 0.14 0.18 -0.04 1.79 2.04 2cnpA16 LYS 22 HG2 -0.06 0.13 -0.56 -0.04 1.46 0.93 2cnpA16 LYS 22 HG3 -0.05 -0.07 -0.08 -0.04 1.46 1.22 2cnpA16 LYS 22 HD2 -0.04 -0.11 -0.04 -0.04 1.69 1.46 2cnpA16 LYS 22 HD3 -0.06 0.00 -0.03 -0.04 1.68 1.56 2cnpA16 LYS 22 HE2 -0.08 -0.09 0.02 -0.04 2.99 2.79 2cnpA16 LYS 22 HE3 -0.13 0.18 0.09 -0.04 2.99 3.09 2cnpA16 GLU 23 H -0.07 0.42 0.12 -0.55 8.60 8.53 2cnpA16 GLU 23 HA -0.03 0.11 0.31 -0.75 4.29 3.93 2cnpA16 GLU 23 HB2 -0.03 -0.05 0.17 -0.04 2.09 2.14 2cnpA16 GLU 23 HB3 -0.04 0.01 0.11 -0.04 1.99 2.02 2cnpA16 GLU 23 HG2 -0.10 0.11 0.14 -0.04 2.34 2.45 2cnpA16 GLU 23 HG3 -0.06 -0.01 -0.21 -0.04 2.34 2.02 2cnpA16 GLY 24 H -0.02 0.60 -0.49 -0.55 8.43 7.97 2cnpA16 GLY 24 HA2 -0.01 0.05 0.34 -0.51 4.01 3.88 2cnpA16 GLY 24 HA3 -0.01 0.06 0.48 -0.51 4.01 4.04 2cnpA16 ASP 25 H -0.01 0.66 0.21 -0.55 8.40 8.71 2cnpA16 ASP 25 HA 0.02 0.07 0.54 -0.75 4.63 4.51 2cnpA16 ASP 25 HB2 0.02 0.03 0.13 -0.04 2.71 2.85 2cnpA16 ASP 25 HB3 0.02 0.07 0.21 -0.04 2.70 2.95 2cnpA16 LYS 26 H -0.01 0.59 0.07 -0.55 8.42 8.50 2cnpA16 LYS 26 HA -0.11 0.31 0.18 -0.75 4.32 3.95 2cnpA16 LYS 26 HB2 -0.23 -0.02 -0.07 -0.04 1.87 1.51 2cnpA16 LYS 26 HB3 -0.10 0.02 -0.02 -0.04 1.79 1.66 2cnpA16 LYS 26 HG2 -0.02 -0.02 0.07 -0.04 1.46 1.45 2cnpA16 LYS 26 HG3 -0.05 -0.03 -0.16 -0.04 1.46 1.18 2cnpA16 LYS 26 HD2 -0.04 0.05 0.00 -0.04 1.69 1.67 2cnpA16 LYS 26 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 2cnpA16 LYS 26 HE2 -0.24 -0.00 -0.02 -0.04 2.99 2.69 2cnpA16 LYS 26 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2cnpA16 HIS 27 H 0.14 0.02 -0.58 -0.55 8.41 7.44 2cnpA16 HIS 27 HA 0.21 0.10 0.62 -0.75 4.63 4.81 2cnpA16 HIS 27 HB2 0.03 0.02 0.05 -0.04 3.26 3.33 2cnpA16 HIS 27 HB3 0.06 0.03 -0.01 -0.04 3.20 3.24 2cnpA16 HIS 27 HD2 -0.02 0.08 0.08 -0.04 6.97 7.05 2cnpA16 HIS 27 HE1 0.08 -0.01 0.06 -0.04 7.75 7.83 2cnpA16 THR 28 H 0.07 0.61 -0.11 -0.55 8.28 8.29 2cnpA16 THR 28 HA 0.12 0.11 0.98 -0.75 4.39 4.85 2cnpA16 THR 28 HB 0.02 -0.00 0.03 -0.04 4.32 4.32 2cnpA16 THR 28 HG23 0.07 -0.05 -0.26 -0.04 1.22 0.95 2cnpA16 LEU 29 H 0.00 0.64 0.39 -0.55 8.37 8.86 2cnpA16 LEU 29 HA -0.10 0.11 0.36 -0.75 4.35 3.96 2cnpA16 LEU 29 HB2 -0.15 -0.10 0.11 -0.04 1.64 1.46 2cnpA16 LEU 29 HB3 -0.33 0.15 0.12 -0.04 1.64 1.54 2cnpA16 LEU 29 HG -0.30 -0.00 -0.27 -0.04 1.64 1.02 2cnpA16 LEU 29 HD13 -0.00 0.02 -0.14 -0.04 0.93 0.76 2cnpA16 LEU 29 HD23 -0.31 -0.01 -0.11 -0.04 0.89 0.43 2cnpA16 SER 30 H -0.06 0.13 0.16 -0.55 8.46 8.14 2cnpA16 SER 30 HA -0.04 0.28 0.71 -0.75 4.49 4.69 2cnpA16 SER 30 HB2 -0.03 0.06 0.18 -0.04 3.95 4.12 2cnpA16 SER 30 HB3 -0.03 0.11 0.11 -0.04 3.93 4.08 2cnpA16 LYS 31 H -0.04 0.83 0.32 -0.55 8.42 8.97 2cnpA16 LYS 31 HA -0.10 0.06 0.40 -0.75 4.32 3.93 2cnpA16 LYS 31 HB2 -0.03 0.01 -0.07 -0.04 1.87 1.74 2cnpA16 LYS 31 HB3 -0.04 0.06 -0.01 -0.04 1.79 1.76 2cnpA16 LYS 31 HG2 -0.02 0.11 0.12 -0.04 1.46 1.63 2cnpA16 LYS 31 HG3 -0.02 -0.05 -0.01 -0.04 1.46 1.34 2cnpA16 LYS 31 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 2cnpA16 LYS 31 HD3 -0.02 -0.06 -0.23 -0.04 1.68 1.33 2cnpA16 LYS 31 HE2 -0.01 -0.07 -0.00 -0.04 2.99 2.87 2cnpA16 LYS 31 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 2cnpA16 LYS 32 H -0.03 0.14 -0.15 -0.55 8.42 7.83 2cnpA16 LYS 32 HA -0.00 0.11 0.35 -0.75 4.32 4.02 2cnpA16 LYS 32 HB2 -0.00 0.06 0.08 -0.04 1.87 1.97 2cnpA16 LYS 32 HB3 -0.01 -0.07 0.09 -0.04 1.79 1.76 2cnpA16 LYS 32 HG2 0.01 0.04 -0.02 -0.04 1.46 1.45 2cnpA16 LYS 32 HG3 0.02 0.02 -0.21 -0.04 1.46 1.25 2cnpA16 LYS 32 HD2 0.02 0.04 -0.04 -0.04 1.69 1.67 2cnpA16 LYS 32 HD3 0.01 -0.05 0.04 -0.04 1.68 1.64 2cnpA16 LYS 32 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 2cnpA16 LYS 32 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 2cnpA16 GLU 33 H -0.03 0.00 -0.22 -0.55 8.60 7.81 2cnpA16 GLU 33 HA 0.01 0.07 0.39 -0.75 4.29 4.01 2cnpA16 GLU 33 HB2 -0.06 -0.02 0.15 -0.04 2.09 2.12 2cnpA16 GLU 33 HB3 -0.06 0.05 -0.01 -0.04 1.99 1.94 2cnpA16 GLU 33 HG2 0.10 0.11 0.03 -0.04 2.34 2.53 2cnpA16 GLU 33 HG3 0.01 -0.06 0.05 -0.04 2.34 2.29 2cnpA16 LEU 34 H -0.10 0.61 -0.22 -0.55 8.37 8.12 2cnpA16 LEU 34 HA -0.07 -0.00 0.46 -0.75 4.35 3.99 2cnpA16 LEU 34 HB2 -0.23 0.09 0.10 -0.04 1.64 1.56 2cnpA16 LEU 34 HB3 -0.43 -0.01 -0.10 -0.04 1.64 1.06 2cnpA16 LEU 34 HG -0.19 0.03 -0.12 -0.04 1.64 1.31 2cnpA16 LEU 34 HD13 -1.04 -0.01 -0.11 -0.04 0.93 -0.26 2cnpA16 LEU 34 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.84 2cnpA16 LYS 35 H -0.03 0.68 -0.04 -0.55 8.42 8.47 2cnpA16 LYS 35 HA 0.10 -0.01 0.38 -0.75 4.32 4.04 2cnpA16 LYS 35 HB2 0.01 0.05 0.14 -0.04 1.87 2.03 2cnpA16 LYS 35 HB3 0.04 -0.03 0.03 -0.04 1.79 1.79 2cnpA16 LYS 35 HG2 0.09 -0.01 0.06 -0.04 1.46 1.56 2cnpA16 LYS 35 HG3 0.02 0.06 0.06 -0.04 1.46 1.55 2cnpA16 LYS 35 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.66 2cnpA16 LYS 35 HD3 0.03 0.05 0.01 -0.04 1.68 1.73 2cnpA16 LYS 35 HE2 -0.01 -0.07 -0.29 -0.04 2.99 2.58 2cnpA16 LYS 35 HE3 0.01 -0.01 -0.13 -0.04 2.99 2.82 2cnpA16 GLU 36 H -0.01 0.61 -0.22 -0.55 8.60 8.44 2cnpA16 GLU 36 HA 0.03 0.03 0.56 -0.75 4.29 4.15 2cnpA16 GLU 36 HB2 -0.01 0.07 0.19 -0.04 2.09 2.30 2cnpA16 GLU 36 HB3 0.12 -0.02 -0.00 -0.04 1.99 2.04 2cnpA16 GLU 36 HG2 0.06 -0.02 0.01 -0.04 2.34 2.35 2cnpA16 GLU 36 HG3 0.04 0.07 0.00 -0.04 2.34 2.40 2cnpA16 LEU 37 H -0.29 0.72 0.07 -0.55 8.37 8.32 2cnpA16 LEU 37 HA -0.57 -0.02 0.29 -0.75 4.35 3.30 2cnpA16 LEU 37 HB2 -0.16 0.12 0.26 -0.04 1.64 1.82 2cnpA16 LEU 37 HB3 -0.02 -0.06 -0.05 -0.04 1.64 1.47 2cnpA16 LEU 37 HG -1.37 0.01 0.07 -0.04 1.64 0.31 2cnpA16 LEU 37 HD13 -0.15 -0.03 -0.09 -0.04 0.93 0.62 2cnpA16 LEU 37 HD23 -0.16 0.04 -0.05 -0.04 0.89 0.68 2cnpA16 ILE 38 H 0.06 0.66 -0.17 -0.55 8.25 8.25 2cnpA16 ILE 38 HA 0.05 -0.05 0.32 -0.75 4.18 3.75 2cnpA16 ILE 38 HB 0.22 -0.01 0.07 -0.04 1.89 2.12 2cnpA16 ILE 38 HG12 -0.03 0.03 -0.06 -0.04 1.49 1.38 2cnpA16 ILE 38 HG13 -0.07 -0.06 0.03 -0.04 1.21 1.07 2cnpA16 ILE 38 HG23 0.10 0.05 0.03 -0.04 0.93 1.06 2cnpA16 ILE 38 HD13 -0.38 -0.01 -0.02 -0.04 0.88 0.42 2cnpA16 GLN 39 H 0.03 0.41 -0.09 -0.55 8.47 8.27 2cnpA16 GLN 39 HA 0.03 0.07 0.26 -0.75 4.36 3.97 2cnpA16 GLN 39 HB2 0.03 -0.03 0.14 -0.04 2.15 2.25 2cnpA16 GLN 39 HB3 0.03 0.07 0.13 -0.04 2.02 2.21 2cnpA16 GLN 39 HG2 0.03 0.00 -0.10 -0.04 2.40 2.29 2cnpA16 GLN 39 HG3 0.03 -0.01 0.06 -0.04 2.39 2.42 2cnpA16 GLN 39 HE21 0.03 0.03 -0.03 -0.04 6.97 6.97 2cnpA16 GLN 39 HE22 0.03 -0.06 -0.02 -0.04 7.69 7.60 2cnpA16 LYS 40 H 0.03 0.70 -0.16 -0.55 8.42 8.44 2cnpA16 LYS 40 HA 0.07 -0.01 0.35 -0.75 4.32 3.97 2cnpA16 LYS 40 HB2 0.08 0.02 -0.06 -0.04 1.87 1.88 2cnpA16 LYS 40 HB3 0.17 -0.05 -0.10 -0.04 1.79 1.78 2cnpA16 LYS 40 HG2 0.07 0.07 -0.04 -0.04 1.46 1.52 2cnpA16 LYS 40 HG3 0.14 -0.12 -0.34 -0.04 1.46 1.11 2cnpA16 LYS 40 HD2 0.15 -0.05 -0.05 -0.04 1.69 1.70 2cnpA16 LYS 40 HD3 0.19 -0.00 -0.06 -0.04 1.68 1.77 2cnpA16 LYS 40 HE2 0.08 0.04 -0.02 -0.04 2.99 3.05 2cnpA16 LYS 40 HE3 0.07 -0.00 -0.05 -0.04 2.99 2.97 2cnpA16 GLU 41 H 0.05 0.66 -0.10 -0.55 8.60 8.65 2cnpA16 GLU 41 HA 0.08 0.04 0.47 -0.75 4.29 4.14 2cnpA16 GLU 41 HB2 0.07 0.08 0.11 -0.04 2.09 2.31 2cnpA16 GLU 41 HB3 0.10 -0.09 0.02 -0.04 1.99 1.98 2cnpA16 GLU 41 HG2 0.06 0.07 0.06 -0.04 2.34 2.50 2cnpA16 GLU 41 HG3 0.13 -0.05 0.00 -0.04 2.34 2.38 2cnpA16 LEU 42 H 0.05 0.64 0.04 -0.55 8.37 8.54 2cnpA16 LEU 42 HA 0.05 -0.02 0.74 -0.75 4.35 4.36 2cnpA16 LEU 42 HB2 0.04 0.19 0.21 -0.04 1.64 2.04 2cnpA16 LEU 42 HB3 0.07 -0.13 0.09 -0.04 1.64 1.63 2cnpA16 LEU 42 HG 0.05 0.00 0.05 -0.04 1.64 1.70 2cnpA16 LEU 42 HD13 0.04 -0.03 0.01 -0.04 0.93 0.91 2cnpA16 LEU 42 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.90 2cnpA16 THR 43 H 0.04 0.51 -0.18 -0.55 8.28 8.10 2cnpA16 THR 43 HA 0.03 0.21 0.46 -0.75 4.39 4.34 2cnpA16 THR 43 HB 0.02 -0.07 0.02 -0.04 4.32 4.25 2cnpA16 THR 43 HG23 0.04 0.05 0.08 -0.04 1.22 1.35 2cnpA16 ILE 44 H 0.02 0.07 -0.19 -0.55 8.25 7.60 2cnpA16 ILE 44 HA 0.00 -0.02 0.32 -0.75 4.18 3.73 2cnpA16 ILE 44 HB 0.04 0.03 -0.23 -0.04 1.89 1.69 2cnpA16 ILE 44 HG12 -0.04 -0.05 -0.09 -0.04 1.49 1.27 2cnpA16 ILE 44 HG13 -0.02 0.00 0.02 -0.04 1.21 1.17 2cnpA16 ILE 44 HG23 0.02 0.02 -0.12 -0.04 0.93 0.81 2cnpA16 ILE 44 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 2cnpA16 GLY 45 H 0.01 0.86 0.74 -0.55 8.43 9.50 2cnpA16 GLY 45 HA2 0.00 0.05 0.33 -0.51 4.01 3.88 2cnpA16 GLY 45 HA3 -0.01 0.09 0.63 -0.51 4.01 4.21 2cnpA16 SER 46 H -0.00 0.17 0.07 -0.55 8.46 8.15 2cnpA16 SER 46 HA 0.01 0.13 0.33 -0.75 4.49 4.20 2cnpA16 SER 46 HB2 -0.00 0.02 0.15 -0.04 3.95 4.08 2cnpA16 SER 46 HB3 0.00 0.04 0.12 -0.04 3.93 4.05 2cnpA16 LYS 47 H 0.01 0.73 0.15 -0.55 8.42 8.76 2cnpA16 LYS 47 HA 0.02 0.02 0.27 -0.75 4.32 3.87 2cnpA16 LYS 47 HB2 0.01 0.10 -0.17 -0.04 1.87 1.77 2cnpA16 LYS 47 HB3 0.01 -0.08 0.07 -0.04 1.79 1.75 2cnpA16 LYS 47 HG2 0.02 0.01 0.01 -0.04 1.46 1.45 2cnpA16 LYS 47 HG3 0.01 0.06 0.02 -0.04 1.46 1.51 2cnpA16 LYS 47 HD2 0.01 0.00 -0.07 -0.04 1.69 1.60 2cnpA16 LYS 47 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.55 2cnpA16 LYS 47 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2cnpA16 LYS 47 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2cnpA16 LEU 48 H -0.00 0.10 -0.28 -0.55 8.37 7.64 2cnpA16 LEU 48 HA -0.02 0.08 0.05 -0.75 4.35 3.71 2cnpA16 LEU 48 HB2 -0.09 -0.04 -0.03 -0.04 1.64 1.44 2cnpA16 LEU 48 HB3 -0.07 0.03 -0.05 -0.04 1.64 1.51 2cnpA16 LEU 48 HG -0.03 -0.04 -0.21 -0.04 1.64 1.31 2cnpA16 LEU 48 HD13 -0.09 0.05 -0.04 -0.04 0.93 0.81 2cnpA16 LEU 48 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.69 2cnpA16 GLN 49 H 0.04 0.11 -0.25 -0.55 8.47 7.82 2cnpA16 GLN 49 HA 0.01 0.18 0.88 -0.75 4.36 4.68 2cnpA16 GLN 49 HB2 -0.05 0.09 -0.30 -0.04 2.15 1.85 2cnpA16 GLN 49 HB3 0.06 -0.06 0.01 -0.04 2.02 1.99 2cnpA16 GLN 49 HG2 0.06 -0.13 -0.01 -0.04 2.40 2.28 2cnpA16 GLN 49 HG3 0.01 0.06 0.12 -0.04 2.39 2.54 2cnpA16 GLN 49 HE21 0.03 -0.05 0.08 -0.04 6.97 7.00 2cnpA16 GLN 49 HE22 0.02 0.44 0.28 -0.04 7.69 8.39 2cnpA16 ASP 50 H 0.02 0.27 0.15 -0.55 8.40 8.29 2cnpA16 ASP 50 HA 0.01 0.09 0.28 -0.75 4.63 4.26 2cnpA16 ASP 50 HB2 0.01 0.02 0.08 -0.04 2.71 2.78 2cnpA16 ASP 50 HB3 0.00 0.02 0.03 -0.04 2.70 2.71 2cnpA16 ALA 51 H 0.05 0.14 -0.29 -0.55 8.40 7.75 2cnpA16 ALA 51 HA -0.07 0.05 0.35 -0.75 4.34 3.91 2cnpA16 ALA 51 HB3 -0.09 0.04 0.08 -0.04 1.41 1.40 2cnpA16 GLU 52 H 0.04 0.50 -0.13 -0.55 8.60 8.47 2cnpA16 GLU 52 HA -0.18 0.05 0.37 -0.75 4.29 3.78 2cnpA16 GLU 52 HB2 0.09 -0.01 0.07 -0.04 2.09 2.21 2cnpA16 GLU 52 HB3 0.04 0.03 0.02 -0.04 1.99 2.04 2cnpA16 GLU 52 HG2 -0.02 0.01 -0.11 -0.04 2.34 2.18 2cnpA16 GLU 52 HG3 -0.07 -0.02 0.03 -0.04 2.34 2.23 2cnpA16 ILE 53 H -0.01 0.31 -0.22 -0.55 8.25 7.78 2cnpA16 ILE 53 HA -0.01 0.06 0.41 -0.75 4.18 3.89 2cnpA16 ILE 53 HB -0.00 0.08 0.16 -0.04 1.89 2.09 2cnpA16 ILE 53 HG12 0.01 0.02 -0.01 -0.04 1.49 1.47 2cnpA16 ILE 53 HG13 0.01 0.02 -0.01 -0.04 1.21 1.18 2cnpA16 ILE 53 HG23 0.00 -0.00 -0.05 -0.04 0.93 0.83 2cnpA16 ILE 53 HD13 0.02 0.02 -0.19 -0.04 0.88 0.69 2cnpA16 VAL 54 H -0.03 0.66 -0.02 -0.55 8.24 8.29 2cnpA16 VAL 54 HA -0.01 -0.00 0.37 -0.75 4.13 3.73 2cnpA16 VAL 54 HB -0.05 0.08 0.06 -0.04 2.12 2.17 2cnpA16 VAL 54 HG13 -0.02 -0.00 -0.08 -0.04 0.97 0.82 2cnpA16 VAL 54 HG23 -0.01 0.01 -0.04 -0.04 0.95 0.87 2cnpA16 LYS 55 H -0.12 0.66 -0.16 -0.55 8.42 8.24 2cnpA16 LYS 55 HA -0.06 -0.03 0.46 -0.75 4.32 3.95 2cnpA16 LYS 55 HB2 -0.36 0.11 0.19 -0.04 1.87 1.76 2cnpA16 LYS 55 HB3 -0.73 -0.01 -0.03 -0.04 1.79 0.97 2cnpA16 LYS 55 HG2 -0.99 -0.00 -0.02 -0.04 1.46 0.41 2cnpA16 LYS 55 HG3 -0.78 -0.07 0.04 -0.04 1.46 0.60 2cnpA16 LYS 55 HD2 -0.31 0.09 -0.04 -0.04 1.69 1.38 2cnpA16 LYS 55 HD3 -0.33 -0.00 -0.06 -0.04 1.68 1.25 2cnpA16 LYS 55 HE2 -0.11 -0.09 -0.21 -0.04 2.99 2.54 2cnpA16 LYS 55 HE3 -0.12 -0.00 -0.14 -0.04 2.99 2.69 2cnpA16 LEU 56 H -0.04 0.64 -0.08 -0.55 8.37 8.35 2cnpA16 LEU 56 HA 0.15 -0.03 0.38 -0.75 4.35 4.09 2cnpA16 LEU 56 HB2 0.02 0.12 0.23 -0.04 1.64 1.97 2cnpA16 LEU 56 HB3 0.04 -0.05 0.04 -0.04 1.64 1.62 2cnpA16 LEU 56 HG 0.01 0.05 0.10 -0.04 1.64 1.75 2cnpA16 LEU 56 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 2cnpA16 LEU 56 HD23 0.07 -0.01 0.06 -0.04 0.89 0.97 2cnpA16 MET 57 H 0.02 0.61 -0.15 -0.55 8.47 8.41 2cnpA16 MET 57 HA 0.03 0.02 0.49 -0.75 4.52 4.31 2cnpA16 MET 57 HB2 0.02 0.04 0.16 -0.04 2.15 2.33 2cnpA16 MET 57 HB3 0.02 -0.05 0.02 -0.04 2.03 1.98 2cnpA16 MET 57 HG2 0.01 0.16 -0.07 -0.04 2.63 2.69 2cnpA16 MET 57 HG3 0.01 -0.05 -0.02 -0.04 2.56 2.46 2cnpA16 MET 57 HE3 0.02 -0.02 -0.10 -0.04 2.10 1.96 2cnpA16 ASP 58 H 0.04 0.77 0.07 -0.55 8.40 8.74 2cnpA16 ASP 58 HA 0.03 -0.04 0.32 -0.75 4.63 4.20 2cnpA16 ASP 58 HB2 0.03 0.02 0.11 -0.04 2.71 2.83 2cnpA16 ASP 58 HB3 0.09 0.10 0.14 -0.04 2.70 2.98 2cnpA16 ASP 59 H 0.16 0.72 -0.34 -0.55 8.40 8.40 2cnpA16 ASP 59 HA 0.02 -0.05 0.28 -0.75 4.63 4.13 2cnpA16 ASP 59 HB2 0.26 0.11 0.05 -0.04 2.71 3.08 2cnpA16 ASP 59 HB3 0.08 0.20 0.07 -0.04 2.70 3.01 2cnpA16 LEU 60 H 0.03 0.48 -0.26 -0.55 8.37 8.07 2cnpA16 LEU 60 HA -0.01 -0.03 0.37 -0.75 4.35 3.92 2cnpA16 LEU 60 HB2 0.01 0.12 0.14 -0.04 1.64 1.87 2cnpA16 LEU 60 HB3 0.00 -0.03 0.02 -0.04 1.64 1.59 2cnpA16 LEU 60 HG 0.01 0.01 0.05 -0.04 1.64 1.67 2cnpA16 LEU 60 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 2cnpA16 LEU 60 HD23 0.02 0.04 0.08 -0.04 0.89 0.99 2cnpA16 ASP 61 H 0.01 0.40 -0.09 -0.55 8.40 8.18 2cnpA16 ASP 61 HA 0.00 0.02 0.53 -0.75 4.63 4.42 2cnpA16 ASP 61 HB2 0.01 -0.02 0.12 -0.04 2.71 2.77 2cnpA16 ASP 61 HB3 0.01 0.12 0.18 -0.04 2.70 2.97 2cnpA16 ARG 62 H 0.01 0.65 -0.06 -0.55 8.46 8.50 2cnpA16 ARG 62 HA -0.00 0.01 0.30 -0.75 4.34 3.90 2cnpA16 ARG 62 HB2 0.03 0.04 -0.12 -0.04 1.90 1.81 2cnpA16 ARG 62 HB3 -0.08 0.04 -0.02 -0.04 1.80 1.69 2cnpA16 ARG 62 HG2 -0.02 -0.03 -0.05 -0.04 1.67 1.53 2cnpA16 ARG 62 HG3 0.03 -0.01 -0.02 -0.04 1.67 1.63 2cnpA16 ARG 62 HD2 0.25 0.01 -0.10 -0.04 3.22 3.33 2cnpA16 ARG 62 HD3 -0.06 -0.02 -0.09 -0.04 3.22 3.00 2cnpA16 ASN 63 H -0.04 0.64 -0.25 -0.55 8.53 8.32 2cnpA16 ASN 63 HA -0.04 0.22 0.43 -0.75 4.76 4.61 2cnpA16 ASN 63 HB2 -0.05 0.10 -0.06 -0.04 2.88 2.83 2cnpA16 ASN 63 HB3 -0.04 -0.21 -0.40 -0.04 2.79 2.10 2cnpA16 ASN 63 HD21 -0.12 0.60 0.03 -0.04 7.03 7.50 2cnpA16 ASN 63 HD22 -0.25 -0.07 -0.11 -0.04 7.74 7.27 2cnpA16 LYS 64 H -0.01 0.45 -0.56 -0.55 8.42 7.75 2cnpA16 LYS 64 HA -0.01 0.04 0.40 -0.75 4.32 4.01 2cnpA16 LYS 64 HB2 -0.01 0.03 0.04 -0.04 1.87 1.89 2cnpA16 LYS 64 HB3 -0.00 -0.06 0.20 -0.04 1.79 1.89 2cnpA16 LYS 64 HG2 -0.00 0.05 0.13 -0.04 1.46 1.59 2cnpA16 LYS 64 HG3 -0.01 0.09 -0.09 -0.04 1.46 1.42 2cnpA16 LYS 64 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.62 2cnpA16 LYS 64 HD3 -0.00 -0.05 0.04 -0.04 1.68 1.63 2cnpA16 LYS 64 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.97 2cnpA16 LYS 64 HE3 -0.00 0.04 0.01 -0.04 2.99 3.00 2cnpA16 ASP 65 H -0.01 0.67 -0.03 -0.55 8.40 8.48 2cnpA16 ASP 65 HA -0.01 -0.05 0.27 -0.75 4.63 4.08 2cnpA16 ASP 65 HB2 -0.00 0.14 -0.01 -0.04 2.71 2.80 2cnpA16 ASP 65 HB3 -0.00 -0.05 0.20 -0.04 2.70 2.80 2cnpA16 GLN 66 H -0.02 0.44 -0.65 -0.55 8.47 7.70 2cnpA16 GLN 66 HA -0.01 0.06 0.80 -0.75 4.36 4.45 2cnpA16 GLN 66 HB2 -0.01 0.21 0.16 -0.04 2.15 2.47 2cnpA16 GLN 66 HB3 -0.01 -0.09 0.15 -0.04 2.02 2.03 2cnpA16 GLN 66 HG2 -0.01 -0.03 0.05 -0.04 2.40 2.38 2cnpA16 GLN 66 HG3 -0.01 0.16 -0.29 -0.04 2.39 2.21 2cnpA16 GLN 66 HE21 -0.00 -0.05 0.03 -0.04 6.97 6.91 2cnpA16 GLN 66 HE22 -0.00 -0.03 0.02 -0.04 7.69 7.64 2cnpA16 GLU 67 H -0.02 0.40 0.28 -0.55 8.60 8.72 2cnpA16 GLU 67 HA -0.04 0.06 1.00 -0.75 4.29 4.55 2cnpA16 GLU 67 HB2 -0.00 -0.00 -0.01 -0.04 2.09 2.03 2cnpA16 GLU 67 HB3 -0.01 0.05 0.04 -0.04 1.99 2.03 2cnpA16 GLU 67 HG2 -0.01 0.02 -0.14 -0.04 2.34 2.17 2cnpA16 GLU 67 HG3 -0.02 -0.07 -0.29 -0.04 2.34 1.92 2cnpA16 VAL 68 H -0.02 0.70 0.41 -0.55 8.24 8.78 2cnpA16 VAL 68 HA -0.00 0.14 0.65 -0.75 4.13 4.16 2cnpA16 VAL 68 HB -0.02 -0.09 0.04 -0.04 2.12 2.01 2cnpA16 VAL 68 HG13 -0.07 0.02 -0.23 -0.04 0.97 0.65 2cnpA16 VAL 68 HG23 -0.05 -0.00 -0.17 -0.04 0.95 0.69 2cnpA16 ASN 69 H 0.01 0.12 0.18 -0.55 8.53 8.29 2cnpA16 ASN 69 HA 0.02 0.32 0.94 -0.75 4.76 5.29 2cnpA16 ASN 69 HB2 -0.09 0.12 0.17 -0.04 2.88 3.04 2cnpA16 ASN 69 HB3 0.05 0.05 0.11 -0.04 2.79 2.95 2cnpA16 ASN 69 HD21 0.02 0.10 0.08 -0.04 7.03 7.19 2cnpA16 ASN 69 HD22 0.02 0.04 -0.00 -0.04 7.74 7.75 2cnpA16 PHE 70 H -0.33 0.71 0.33 -0.55 8.34 8.50 2cnpA16 PHE 70 HA -1.05 0.09 0.40 -0.75 4.62 3.30 2cnpA16 PHE 70 HB2 -0.76 0.15 0.21 -0.04 3.15 2.70 2cnpA16 PHE 70 HB3 -0.42 -0.08 0.20 -0.04 3.06 2.73 2cnpA16 PHE 70 HD2 -0.99 -0.00 0.00 -0.04 7.28 6.25 2cnpA16 PHE 70 HE2 -0.05 0.04 -0.07 -0.04 7.38 7.27 2cnpA16 PHE 70 HZ -0.00 0.02 -0.06 -0.04 7.32 7.23 2cnpA16 GLN 71 H -0.04 0.15 -0.09 -0.55 8.47 7.95 2cnpA16 GLN 71 HA -0.41 0.09 0.28 -0.75 4.36 3.56 2cnpA16 GLN 71 HB2 0.03 0.02 0.09 -0.04 2.15 2.25 2cnpA16 GLN 71 HB3 -0.02 0.02 0.02 -0.04 2.02 2.01 2cnpA16 GLN 71 HG2 -0.02 0.05 -0.02 -0.04 2.40 2.37 2cnpA16 GLN 71 HG3 -0.09 -0.01 -0.03 -0.04 2.39 2.23 2cnpA16 GLN 71 HE21 -0.16 -0.04 -0.00 -0.04 6.97 6.72 2cnpA16 GLN 71 HE22 -0.11 0.04 -0.02 -0.04 7.69 7.56 2cnpA16 GLU 72 H -0.07 0.13 -0.35 -0.55 8.60 7.76 2cnpA16 GLU 72 HA -0.05 0.08 0.52 -0.75 4.29 4.08 2cnpA16 GLU 72 HB2 -0.01 0.01 0.19 -0.04 2.09 2.23 2cnpA16 GLU 72 HB3 -0.03 0.08 0.03 -0.04 1.99 2.03 2cnpA16 GLU 72 HG2 -0.02 0.08 0.05 -0.04 2.34 2.41 2cnpA16 GLU 72 HG3 -0.01 -0.07 0.03 -0.04 2.34 2.24 2cnpA16 TYR 73 H 0.02 0.63 -0.10 -0.55 8.29 8.29 2cnpA16 TYR 73 HA -0.06 0.01 0.48 -0.75 4.56 4.24 2cnpA16 TYR 73 HB2 0.15 -0.02 -0.01 -0.04 3.06 3.14 2cnpA16 TYR 73 HB3 -0.12 0.12 0.11 -0.04 2.98 3.05 2cnpA16 TYR 73 HD2 -0.31 0.02 -0.01 -0.04 7.15 6.81 2cnpA16 TYR 73 HE2 0.06 0.02 -0.10 -0.04 6.85 6.79 2cnpA16 ILE 74 H -0.36 0.67 -0.07 -0.55 8.25 7.94 2cnpA16 ILE 74 HA -0.60 0.00 0.42 -0.75 4.18 3.25 2cnpA16 ILE 74 HB -0.38 0.13 0.13 -0.04 1.89 1.73 2cnpA16 ILE 74 HG12 -1.08 0.16 -0.02 -0.04 1.49 0.51 2cnpA16 ILE 74 HG13 -0.90 -0.04 -0.06 -0.04 1.21 0.17 2cnpA16 ILE 74 HG23 -0.23 -0.01 -0.04 -0.04 0.93 0.61 2cnpA16 ILE 74 HD13 -0.36 -0.00 -0.05 -0.04 0.88 0.43 2cnpA16 THR 75 H -0.16 0.43 -0.34 -0.55 8.28 7.67 2cnpA16 THR 75 HA -0.09 -0.00 0.58 -0.75 4.39 4.13 2cnpA16 THR 75 HB -0.03 0.10 0.17 -0.04 4.32 4.51 2cnpA16 THR 75 HG23 -0.03 -0.02 0.01 -0.04 1.22 1.14 2cnpA16 PHE 76 H 0.02 0.54 -0.13 -0.55 8.34 8.22 2cnpA16 PHE 76 HA -0.10 0.02 0.56 -0.75 4.62 4.34 2cnpA16 PHE 76 HB2 -0.05 0.03 0.13 -0.04 3.15 3.22 2cnpA16 PHE 76 HB3 -0.11 0.12 0.22 -0.04 3.06 3.25 2cnpA16 PHE 76 HD2 -0.03 0.01 -0.02 -0.04 7.28 7.19 2cnpA16 PHE 76 HE2 -0.02 0.09 -0.08 -0.04 7.38 7.33 2cnpA16 PHE 76 HZ -0.02 0.04 -0.24 -0.04 7.32 7.05 2cnpA16 LEU 77 H -0.13 0.63 -0.00 -0.55 8.37 8.32 2cnpA16 LEU 77 HA -0.23 0.01 0.36 -0.75 4.35 3.73 2cnpA16 LEU 77 HB2 -0.32 0.07 0.10 -0.04 1.64 1.46 2cnpA16 LEU 77 HB3 -0.19 -0.03 0.00 -0.04 1.64 1.39 2cnpA16 LEU 77 HG -0.53 0.13 0.01 -0.04 1.64 1.20 2cnpA16 LEU 77 HD13 -0.29 -0.00 -0.05 -0.04 0.93 0.55 2cnpA16 LEU 77 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.74 2cnpA16 GLY 78 H -0.17 0.63 -0.20 -0.55 8.43 8.15 2cnpA16 GLY 78 HA2 -0.11 -0.00 0.39 -0.51 4.01 3.77 2cnpA16 GLY 78 HA3 -0.11 0.10 0.32 -0.51 4.01 3.81 2cnpA16 ALA 79 H -0.10 0.65 -0.16 -0.55 8.40 8.25 2cnpA16 ALA 79 HA -0.09 0.00 0.44 -0.75 4.34 3.94 2cnpA16 ALA 79 HB3 -0.07 0.02 0.12 -0.04 1.41 1.43 2cnpA16 LEU 80 H -0.26 0.65 -0.19 -0.55 8.37 8.03 2cnpA16 LEU 80 HA -0.41 -0.06 0.34 -0.75 4.35 3.46 2cnpA16 LEU 80 HB2 -0.51 0.06 0.06 -0.04 1.64 1.21 2cnpA16 LEU 80 HB3 -0.41 0.15 0.16 -0.04 1.64 1.50 2cnpA16 LEU 80 HG -1.52 -0.04 -0.26 -0.04 1.64 -0.22 2cnpA16 LEU 80 HD13 -0.46 -0.04 -0.19 -0.04 0.93 0.21 2cnpA16 LEU 80 HD23 -0.30 0.00 -0.04 -0.04 0.89 0.51 2cnpA16 ALA 81 H -0.26 0.73 -0.13 -0.55 8.40 8.19 2cnpA16 ALA 81 HA -0.04 -0.06 0.34 -0.75 4.34 3.82 2cnpA16 ALA 81 HB3 -0.06 0.03 0.10 -0.04 1.41 1.45 2cnpA16 MET 82 H -0.09 0.70 -0.12 -0.55 8.47 8.42 2cnpA16 MET 82 HA -0.02 -0.01 0.27 -0.75 4.52 4.01 2cnpA16 MET 82 HB2 -0.05 0.03 0.07 -0.04 2.15 2.15 2cnpA16 MET 82 HB3 -0.06 0.05 0.14 -0.04 2.03 2.11 2cnpA16 MET 82 HG2 -0.03 0.00 -0.26 -0.04 2.63 2.31 2cnpA16 MET 82 HG3 -0.02 -0.01 -0.09 -0.04 2.56 2.39 2cnpA16 MET 82 HE3 -0.03 -0.00 -0.07 -0.04 2.10 1.96 2cnpA16 ILE 83 H -0.10 0.66 -0.18 -0.55 8.25 8.08 2cnpA16 ILE 83 HA -0.01 0.04 0.38 -0.75 4.18 3.84 2cnpA16 ILE 83 HB -0.10 0.01 0.18 -0.04 1.89 1.93 2cnpA16 ILE 83 HG12 -0.04 -0.04 -0.01 -0.04 1.49 1.37 2cnpA16 ILE 83 HG13 -0.07 0.16 0.05 -0.04 1.21 1.31 2cnpA16 ILE 83 HG23 -0.01 -0.04 -0.10 -0.04 0.93 0.74 2cnpA16 ILE 83 HD13 -0.08 -0.03 -0.06 -0.04 0.88 0.67 2cnpA16 TYR 84 H -0.00 0.65 0.04 -0.55 8.29 8.43 2cnpA16 TYR 84 HA -0.03 -0.01 0.28 -0.75 4.56 4.05 2cnpA16 TYR 84 HB2 -0.03 -0.01 0.06 -0.04 3.06 3.03 2cnpA16 TYR 84 HB3 -0.04 -0.20 0.03 -0.04 2.98 2.72 2cnpA16 TYR 84 HD2 -0.05 0.00 0.03 -0.04 7.15 7.09 2cnpA16 TYR 84 HE2 -0.05 -0.01 -0.05 -0.04 6.85 6.70 2cnpA16 ASN 85 H 0.24 0.71 -0.20 -0.55 8.53 8.73 2cnpA16 ASN 85 HA 0.03 0.03 0.69 -0.75 4.76 4.75 2cnpA16 ASN 85 HB2 0.06 0.13 0.15 -0.04 2.88 3.19 2cnpA16 ASN 85 HB3 0.03 -0.10 0.12 -0.04 2.79 2.80 2cnpA16 ASN 85 HD21 0.22 0.44 0.19 -0.04 7.03 7.84 2cnpA16 ASN 85 HD22 0.27 -0.07 0.02 -0.04 7.74 7.91 2cnpA16 GLU 86 H 0.03 0.55 -0.24 -0.55 8.60 8.40 2cnpA16 GLU 86 HA 0.02 0.21 0.31 -0.75 4.29 4.07 2cnpA16 GLU 86 HB2 0.00 -0.10 0.11 -0.04 2.09 2.06 2cnpA16 GLU 86 HB3 0.01 -0.02 0.05 -0.04 1.99 1.98 2cnpA16 GLU 86 HG2 0.01 0.15 0.19 -0.04 2.34 2.66 2cnpA16 GLU 86 HG3 0.00 -0.08 0.09 -0.04 2.34 2.32 2cnpA16 ALA 87 H 0.01 0.04 -0.30 -0.55 8.40 7.60 2cnpA16 ALA 87 HA 0.00 0.00 0.37 -0.75 4.34 3.96 2cnpA16 ALA 87 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38 2cnpA16 LEU 88 H 0.01 0.63 -0.15 -0.55 8.37 8.31 2cnpA16 LEU 88 HA -0.00 -0.04 0.33 -0.75 4.35 3.89 2cnpA16 LEU 88 HB2 0.00 0.30 0.11 -0.04 1.64 2.01 2cnpA16 LEU 88 HB3 -0.01 -0.08 -0.05 -0.04 1.64 1.46 2cnpA16 LEU 88 HG 0.01 -0.04 0.04 -0.04 1.64 1.61 2cnpA16 LEU 88 HD13 0.00 0.02 -0.22 -0.04 0.93 0.70 2cnpA16 LEU 88 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.82 2cnpA16 LYS 89 H 0.00 0.60 -0.24 -0.55 8.42 8.23 2cnpA16 LYS 89 HA -0.01 -0.03 0.31 -0.75 4.32 3.83 2cnpA16 LYS 89 HB2 -0.00 0.15 0.11 -0.04 1.87 2.08 2cnpA16 LYS 89 HB3 -0.01 -0.11 0.09 -0.04 1.79 1.72 2cnpA16 LYS 89 HG2 -0.01 -0.10 -0.03 -0.04 1.46 1.28 2cnpA16 LYS 89 HG3 -0.01 0.20 0.00 -0.04 1.46 1.61 2cnpA16 LYS 89 HD2 -0.01 -0.08 -0.01 -0.04 1.69 1.56 2cnpA16 LYS 89 HD3 -0.01 -0.09 -0.11 -0.04 1.68 1.43 2cnpA16 LYS 89 HE2 0.00 0.31 0.09 -0.04 2.99 3.35 2cnpA16 LYS 89 HE3 0.00 0.01 0.08 -0.04 2.99 3.04 2cnpA16 GLY 90 H -0.00 0.65 -0.43 -0.55 8.43 8.10 2cnpA16 GLY 90 HA2 -0.00 0.13 0.65 -0.51 4.01 4.28 2cnpA16 GLY 90 HA3 -0.00 -0.04 0.16 -0.51 4.01 3.62