============================================================================= 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 6.501 3.659 -1.448 -99.200 -91.000 HIS 17 0.900 6.375 -1.103 2.232 -99.200 -91.000 TYR 19 0.840 13.956 -1.621 -4.823 -99.200 -91.000 HIS 27 0.900 10.241 4.040 5.797 -99.200 -91.000 PHE 70 1.000 2.104 3.067 -3.882 -99.200 -91.000 TYR 73 0.840 7.292 2.521 -6.134 -99.200 -91.000 PHE 76 1.000 10.102 8.686 -11.392 -99.200 -91.000 TYR 84 0.840 9.062 1.408 -19.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cnpA9 MET 1 HA 0.00 -0.02 0.19 -0.75 4.52 3.94 1cnpA9 MET 1 HB2 0.00 -0.05 -0.04 -0.04 2.15 2.02 1cnpA9 MET 1 HB3 0.00 -0.01 -0.02 -0.04 2.03 1.96 1cnpA9 MET 1 HG2 0.00 0.00 -0.00 -0.04 2.63 2.59 1cnpA9 MET 1 HG3 0.01 0.01 0.03 -0.04 2.56 2.56 1cnpA9 MET 1 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 1cnpA9 ALA 2 H 0.01 0.24 0.05 -0.55 8.40 8.15 1cnpA9 ALA 2 HA 0.00 0.15 0.61 -0.75 4.34 4.35 1cnpA9 ALA 2 HB3 0.00 -0.01 -0.01 -0.04 1.41 1.35 1cnpA9 SER 3 H 0.00 0.10 0.13 -0.55 8.46 8.15 1cnpA9 SER 3 HA 0.01 0.16 0.32 -0.75 4.49 4.22 1cnpA9 SER 3 HB2 0.01 -0.18 0.10 -0.04 3.95 3.83 1cnpA9 SER 3 HB3 0.01 0.05 0.12 -0.04 3.93 4.07 1cnpA9 PRO 4 HA 0.01 0.15 0.38 -0.51 4.44 4.46 1cnpA9 PRO 4 HB2 0.01 0.06 0.03 -0.04 2.28 2.33 1cnpA9 PRO 4 HB3 0.01 0.10 0.14 -0.04 2.02 2.22 1cnpA9 PRO 4 HG2 0.01 -0.04 0.13 -0.04 2.03 2.09 1cnpA9 PRO 4 HG3 0.01 0.11 0.10 -0.04 2.03 2.21 1cnpA9 PRO 4 HD2 0.01 0.07 0.24 -0.04 3.68 3.96 1cnpA9 PRO 4 HD3 0.01 0.23 0.21 -0.04 3.65 4.05 1cnpA9 LEU 5 H 0.01 0.13 -0.15 -0.55 8.37 7.81 1cnpA9 LEU 5 HA 0.02 0.10 0.44 -0.75 4.35 4.15 1cnpA9 LEU 5 HB2 0.01 0.05 0.10 -0.04 1.64 1.75 1cnpA9 LEU 5 HB3 0.01 -0.06 0.07 -0.04 1.64 1.61 1cnpA9 LEU 5 HG 0.01 0.04 -0.01 -0.04 1.64 1.64 1cnpA9 LEU 5 HD13 0.02 -0.01 -0.22 -0.04 0.93 0.68 1cnpA9 LEU 5 HD23 0.02 0.00 0.02 -0.04 0.89 0.89 1cnpA9 ASP 6 H 0.01 0.05 -0.25 -0.55 8.40 7.66 1cnpA9 ASP 6 HA 0.01 0.03 0.32 -0.75 4.63 4.24 1cnpA9 ASP 6 HB2 0.00 -0.03 0.07 -0.04 2.71 2.71 1cnpA9 ASP 6 HB3 0.01 0.11 0.02 -0.04 2.70 2.79 1cnpA9 GLN 7 H 0.01 0.63 -0.22 -0.55 8.47 8.35 1cnpA9 GLN 7 HA 0.02 0.03 0.36 -0.75 4.36 4.02 1cnpA9 GLN 7 HB2 0.01 0.03 0.11 -0.04 2.15 2.26 1cnpA9 GLN 7 HB3 0.02 -0.01 -0.00 -0.04 2.02 1.98 1cnpA9 GLN 7 HG2 0.01 0.09 -0.18 -0.04 2.40 2.27 1cnpA9 GLN 7 HG3 0.01 0.06 -0.04 -0.04 2.39 2.37 1cnpA9 GLN 7 HE21 0.01 -0.11 -0.19 -0.04 6.97 6.63 1cnpA9 GLN 7 HE22 0.01 0.06 -0.05 -0.04 7.69 7.67 1cnpA9 ALA 8 H 0.02 0.70 -0.04 -0.55 8.40 8.53 1cnpA9 ALA 8 HA 0.03 0.02 0.38 -0.75 4.34 4.01 1cnpA9 ALA 8 HB3 0.02 0.00 0.13 -0.04 1.41 1.52 1cnpA9 ILE 9 H 0.04 0.67 0.01 -0.55 8.25 8.42 1cnpA9 ILE 9 HA 0.10 0.01 0.48 -0.75 4.18 4.01 1cnpA9 ILE 9 HB 0.05 0.08 0.08 -0.04 1.89 2.06 1cnpA9 ILE 9 HG12 0.04 0.07 0.09 -0.04 1.49 1.66 1cnpA9 ILE 9 HG13 0.06 -0.05 -0.03 -0.04 1.21 1.15 1cnpA9 ILE 9 HG23 0.16 -0.02 -0.08 -0.04 0.93 0.95 1cnpA9 ILE 9 HD13 0.07 -0.01 -0.01 -0.04 0.88 0.89 1cnpA9 GLY 10 H 0.03 0.52 -0.34 -0.55 8.43 8.09 1cnpA9 GLY 10 HA2 -0.00 -0.08 0.35 -0.51 4.01 3.77 1cnpA9 GLY 10 HA3 0.02 0.12 0.34 -0.51 4.01 3.98 1cnpA9 LEU 11 H 0.04 0.60 -0.16 -0.55 8.37 8.31 1cnpA9 LEU 11 HA 0.05 0.00 0.49 -0.75 4.35 4.14 1cnpA9 LEU 11 HB2 0.05 0.13 0.20 -0.04 1.64 1.98 1cnpA9 LEU 11 HB3 0.05 -0.06 0.06 -0.04 1.64 1.64 1cnpA9 LEU 11 HG 0.03 0.21 0.10 -0.04 1.64 1.94 1cnpA9 LEU 11 HD13 0.03 -0.02 0.03 -0.04 0.93 0.92 1cnpA9 LEU 11 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 1cnpA9 LEU 12 H 0.10 0.38 -0.08 -0.55 8.37 8.22 1cnpA9 LEU 12 HA 0.17 -0.00 0.38 -0.75 4.35 4.15 1cnpA9 LEU 12 HB2 0.23 0.14 0.17 -0.04 1.64 2.14 1cnpA9 LEU 12 HB3 0.32 -0.07 0.01 -0.04 1.64 1.86 1cnpA9 LEU 12 HG 0.03 -0.02 0.02 -0.04 1.64 1.62 1cnpA9 LEU 12 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1cnpA9 LEU 12 HD23 0.05 0.01 0.04 -0.04 0.89 0.95 1cnpA9 ILE 13 H 0.10 0.64 -0.13 -0.55 8.25 8.31 1cnpA9 ILE 13 HA -0.13 -0.06 0.48 -0.75 4.18 3.72 1cnpA9 ILE 13 HB -0.08 0.11 0.08 -0.04 1.89 1.97 1cnpA9 ILE 13 HG12 -1.40 -0.07 -0.03 -0.04 1.49 -0.05 1cnpA9 ILE 13 HG13 -0.23 0.09 -0.08 -0.04 1.21 0.95 1cnpA9 ILE 13 HG23 -0.11 -0.01 -0.07 -0.04 0.93 0.69 1cnpA9 ILE 13 HD13 -0.26 -0.02 -0.12 -0.04 0.88 0.44 1cnpA9 GLY 14 H 0.05 0.59 -0.21 -0.55 8.43 8.31 1cnpA9 GLY 14 HA2 0.16 0.00 0.45 -0.51 4.01 4.11 1cnpA9 GLY 14 HA3 0.08 0.03 0.39 -0.51 4.01 4.00 1cnpA9 ILE 15 H 0.08 0.57 0.02 -0.55 8.25 8.37 1cnpA9 ILE 15 HA 0.12 0.01 0.34 -0.75 4.18 3.90 1cnpA9 ILE 15 HB 0.13 0.07 0.13 -0.04 1.89 2.18 1cnpA9 ILE 15 HG12 0.04 -0.04 -0.00 -0.04 1.49 1.45 1cnpA9 ILE 15 HG13 0.10 -0.02 0.02 -0.04 1.21 1.27 1cnpA9 ILE 15 HG23 -0.17 -0.02 -0.12 -0.04 0.93 0.58 1cnpA9 ILE 15 HD13 0.07 -0.02 -0.02 -0.04 0.88 0.88 1cnpA9 PHE 16 H 0.08 0.56 -0.35 -0.55 8.34 8.08 1cnpA9 PHE 16 HA -0.56 -0.09 0.16 -0.75 4.62 3.39 1cnpA9 PHE 16 HB2 -0.33 0.04 0.08 -0.04 3.15 2.90 1cnpA9 PHE 16 HB3 -0.56 0.22 0.21 -0.04 3.06 2.89 1cnpA9 PHE 16 HD2 -1.02 0.04 -0.05 -0.04 7.28 6.21 1cnpA9 PHE 16 HE2 -0.12 -0.01 -0.21 -0.04 7.38 7.00 1cnpA9 PHE 16 HZ 0.00 -0.04 0.12 -0.04 7.32 7.36 1cnpA9 HIS 17 H -1.06 0.40 -0.06 -0.55 8.41 7.14 1cnpA9 HIS 17 HA -0.53 0.05 0.19 -0.75 4.63 3.59 1cnpA9 HIS 17 HB2 -0.43 -0.33 -0.14 -0.04 3.26 2.32 1cnpA9 HIS 17 HB3 -0.51 0.27 -0.31 -0.04 3.20 2.61 1cnpA9 HIS 17 HD2 -0.01 0.13 -0.20 -0.04 6.97 6.84 1cnpA9 HIS 17 HE1 -0.00 -0.12 -0.01 -0.04 7.75 7.57 1cnpA9 LYS 18 H 0.04 0.34 -0.49 -0.55 8.42 7.76 1cnpA9 LYS 18 HA 0.09 0.03 0.25 -0.75 4.32 3.94 1cnpA9 LYS 18 HB2 0.14 0.19 0.15 -0.04 1.87 2.30 1cnpA9 LYS 18 HB3 0.22 -0.02 0.13 -0.04 1.79 2.08 1cnpA9 LYS 18 HG2 0.07 0.14 0.20 -0.04 1.46 1.84 1cnpA9 LYS 18 HG3 0.11 -0.07 0.10 -0.04 1.46 1.55 1cnpA9 LYS 18 HD2 0.17 -0.09 -0.04 -0.04 1.69 1.69 1cnpA9 LYS 18 HD3 0.18 -0.02 -0.36 -0.04 1.68 1.43 1cnpA9 LYS 18 HE2 0.02 -0.07 -0.01 -0.04 2.99 2.89 1cnpA9 LYS 18 HE3 -0.07 -0.12 -0.03 -0.04 2.99 2.73 1cnpA9 TYR 19 H 0.23 0.70 -0.26 -0.55 8.29 8.40 1cnpA9 TYR 19 HA -0.01 0.02 0.59 -0.75 4.56 4.41 1cnpA9 TYR 19 HB2 -0.03 0.29 0.17 -0.04 3.06 3.44 1cnpA9 TYR 19 HB3 -0.00 -0.22 0.11 -0.04 2.98 2.84 1cnpA9 TYR 19 HD2 0.06 0.05 -0.16 -0.04 7.15 7.06 1cnpA9 TYR 19 HE2 0.06 -0.05 -0.03 -0.04 6.85 6.79 1cnpA9 SER 20 H 0.00 0.60 -0.66 -0.55 8.46 7.86 1cnpA9 SER 20 HA 0.02 -0.09 0.73 -0.75 4.49 4.40 1cnpA9 SER 20 HB2 -0.00 0.06 0.03 -0.04 3.95 3.99 1cnpA9 SER 20 HB3 0.13 -0.14 0.09 -0.04 3.93 3.97 1cnpA9 GLY 21 H -0.02 0.51 0.13 -0.55 8.43 8.51 1cnpA9 GLY 21 HA2 -0.04 -0.01 0.39 -0.51 4.01 3.83 1cnpA9 GLY 21 HA3 -0.01 0.04 0.68 -0.51 4.01 4.21 1cnpA9 LYS 22 H 0.00 0.05 0.00 -0.55 8.42 7.92 1cnpA9 LYS 22 HA -0.00 0.11 0.32 -0.75 4.32 3.99 1cnpA9 LYS 22 HB2 0.00 0.02 0.04 -0.04 1.87 1.89 1cnpA9 LYS 22 HB3 -0.00 -0.13 0.17 -0.04 1.79 1.78 1cnpA9 LYS 22 HG2 0.00 -0.00 0.05 -0.04 1.46 1.46 1cnpA9 LYS 22 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 1cnpA9 LYS 22 HD2 -0.00 0.05 -0.04 -0.04 1.69 1.65 1cnpA9 LYS 22 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 1cnpA9 LYS 22 HE2 -0.00 0.03 0.01 -0.04 2.99 2.99 1cnpA9 LYS 22 HE3 -0.00 -0.00 0.03 -0.04 2.99 2.97 1cnpA9 GLU 23 H 0.00 0.03 0.15 -0.55 8.60 8.23 1cnpA9 GLU 23 HA 0.02 0.17 0.33 -0.75 4.29 4.06 1cnpA9 GLU 23 HB2 0.01 -0.09 0.15 -0.04 2.09 2.11 1cnpA9 GLU 23 HB3 0.02 0.07 0.04 -0.04 1.99 2.07 1cnpA9 GLU 23 HG2 0.01 0.02 0.05 -0.04 2.34 2.38 1cnpA9 GLU 23 HG3 0.01 0.08 0.03 -0.04 2.34 2.42 1cnpA9 GLY 24 H -0.00 -0.11 0.02 -0.55 8.43 7.80 1cnpA9 GLY 24 HA2 0.04 0.22 0.69 -0.51 4.01 4.45 1cnpA9 GLY 24 HA3 -0.03 -0.06 0.33 -0.51 4.01 3.73 1cnpA9 ASP 25 H -0.08 -0.07 0.04 -0.55 8.40 7.74 1cnpA9 ASP 25 HA -0.14 -0.04 0.27 -0.75 4.63 3.96 1cnpA9 ASP 25 HB2 -0.06 -0.11 -0.23 -0.04 2.71 2.27 1cnpA9 ASP 25 HB3 -0.08 0.36 -0.20 -0.04 2.70 2.73 1cnpA9 LYS 26 H -0.33 -0.10 0.16 -0.55 8.42 7.60 1cnpA9 LYS 26 HA -0.76 0.23 0.69 -0.75 4.32 3.72 1cnpA9 LYS 26 HB2 -0.21 0.01 -0.27 -0.04 1.87 1.35 1cnpA9 LYS 26 HB3 -0.10 -0.05 -0.04 -0.04 1.79 1.56 1cnpA9 LYS 26 HG2 -0.05 -0.02 0.02 -0.04 1.46 1.36 1cnpA9 LYS 26 HG3 -0.14 0.06 0.11 -0.04 1.46 1.46 1cnpA9 LYS 26 HD2 -0.09 0.01 -0.04 -0.04 1.69 1.54 1cnpA9 LYS 26 HD3 -0.05 -0.04 -0.04 -0.04 1.68 1.51 1cnpA9 LYS 26 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 1cnpA9 LYS 26 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1cnpA9 HIS 27 H -0.54 -0.12 0.12 -0.55 8.41 7.33 1cnpA9 HIS 27 HA 0.04 0.14 0.53 -0.75 4.63 4.58 1cnpA9 HIS 27 HB2 -0.00 -0.06 0.20 -0.04 3.26 3.36 1cnpA9 HIS 27 HB3 -0.02 -0.03 0.09 -0.04 3.20 3.20 1cnpA9 HIS 27 HD2 -0.04 -0.09 0.08 -0.04 6.97 6.88 1cnpA9 HIS 27 HE1 -0.07 -0.00 -0.05 -0.04 7.75 7.58 1cnpA9 THR 28 H 0.30 0.02 0.12 -0.55 8.28 8.17 1cnpA9 THR 28 HA 0.05 0.02 0.55 -0.75 4.39 4.26 1cnpA9 THR 28 HB 0.05 0.21 -0.19 -0.04 4.32 4.35 1cnpA9 THR 28 HG23 0.13 -0.03 0.01 -0.04 1.22 1.29 1cnpA9 LEU 29 H -0.45 0.64 0.20 -0.55 8.37 8.21 1cnpA9 LEU 29 HA -0.46 0.23 0.56 -0.75 4.35 3.92 1cnpA9 LEU 29 HB2 -1.20 0.04 -0.13 -0.04 1.64 0.30 1cnpA9 LEU 29 HB3 -0.29 -0.13 -0.02 -0.04 1.64 1.15 1cnpA9 LEU 29 HG -0.05 0.25 0.16 -0.04 1.64 1.95 1cnpA9 LEU 29 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 1cnpA9 LEU 29 HD23 0.07 -0.08 -0.25 -0.04 0.89 0.59 1cnpA9 SER 30 H -0.04 0.87 0.37 -0.55 8.46 9.11 1cnpA9 SER 30 HA 0.01 0.07 0.85 -0.75 4.49 4.67 1cnpA9 SER 30 HB2 0.07 0.09 0.15 -0.04 3.95 4.23 1cnpA9 SER 30 HB3 0.02 -0.05 0.23 -0.04 3.93 4.08 1cnpA9 LYS 31 H 0.02 0.21 0.19 -0.55 8.42 8.28 1cnpA9 LYS 31 HA 0.04 0.06 0.30 -0.75 4.32 3.96 1cnpA9 LYS 31 HB2 0.02 0.06 0.07 -0.04 1.87 1.98 1cnpA9 LYS 31 HB3 0.02 0.02 0.11 -0.04 1.79 1.90 1cnpA9 LYS 31 HG2 0.01 -0.05 0.15 -0.04 1.46 1.52 1cnpA9 LYS 31 HG3 0.01 0.02 -0.05 -0.04 1.46 1.40 1cnpA9 LYS 31 HD2 0.00 0.02 0.03 -0.04 1.69 1.71 1cnpA9 LYS 31 HD3 0.01 0.01 -0.01 -0.04 1.68 1.66 1cnpA9 LYS 31 HE2 0.01 0.04 0.02 -0.04 2.99 3.02 1cnpA9 LYS 31 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1cnpA9 LYS 32 H 0.02 0.05 -0.51 -0.55 8.42 7.42 1cnpA9 LYS 32 HA 0.02 0.12 0.62 -0.75 4.32 4.33 1cnpA9 LYS 32 HB2 -0.00 -0.01 0.07 -0.04 1.87 1.89 1cnpA9 LYS 32 HB3 -0.00 0.04 0.02 -0.04 1.79 1.80 1cnpA9 LYS 32 HG2 -0.00 0.05 0.02 -0.04 1.46 1.49 1cnpA9 LYS 32 HG3 0.01 -0.01 0.01 -0.04 1.46 1.42 1cnpA9 LYS 32 HD2 -0.00 0.02 0.03 -0.04 1.69 1.70 1cnpA9 LYS 32 HD3 0.01 -0.14 0.02 -0.04 1.68 1.53 1cnpA9 LYS 32 HE2 -0.00 -0.00 0.05 -0.04 2.99 2.99 1cnpA9 LYS 32 HE3 0.00 0.00 0.07 -0.04 2.99 3.03 1cnpA9 GLU 33 H 0.01 0.20 -0.03 -0.55 8.60 8.23 1cnpA9 GLU 33 HA -0.05 0.04 0.31 -0.75 4.29 3.83 1cnpA9 GLU 33 HB2 0.04 0.27 0.01 -0.04 2.09 2.37 1cnpA9 GLU 33 HB3 -0.34 0.00 0.06 -0.04 1.99 1.68 1cnpA9 GLU 33 HG2 -0.16 0.06 -0.11 -0.04 2.34 2.09 1cnpA9 GLU 33 HG3 -0.16 0.01 -0.04 -0.04 2.34 2.11 1cnpA9 LEU 34 H 0.10 0.48 -0.32 -0.55 8.37 8.09 1cnpA9 LEU 34 HA 0.22 -0.01 0.39 -0.75 4.35 4.20 1cnpA9 LEU 34 HB2 0.09 0.02 -0.10 -0.04 1.64 1.60 1cnpA9 LEU 34 HB3 0.08 0.20 -0.00 -0.04 1.64 1.88 1cnpA9 LEU 34 HG 0.12 -0.01 -0.15 -0.04 1.64 1.55 1cnpA9 LEU 34 HD13 0.13 -0.01 -0.03 -0.04 0.93 0.97 1cnpA9 LEU 34 HD23 0.04 0.00 -0.06 -0.04 0.89 0.84 1cnpA9 LYS 35 H 0.07 0.62 -0.35 -0.55 8.42 8.21 1cnpA9 LYS 35 HA 0.07 -0.00 0.30 -0.75 4.32 3.94 1cnpA9 LYS 35 HB2 0.04 -0.06 0.07 -0.04 1.87 1.88 1cnpA9 LYS 35 HB3 0.04 0.08 0.19 -0.04 1.79 2.06 1cnpA9 LYS 35 HG2 0.02 -0.06 0.03 -0.04 1.46 1.41 1cnpA9 LYS 35 HG3 0.03 -0.00 0.05 -0.04 1.46 1.50 1cnpA9 LYS 35 HD2 0.04 -0.01 -0.56 -0.04 1.69 1.12 1cnpA9 LYS 35 HD3 0.02 -0.03 -0.09 -0.04 1.68 1.54 1cnpA9 LYS 35 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1cnpA9 LYS 35 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 1cnpA9 GLU 36 H 0.09 0.44 -0.35 -0.55 8.60 8.24 1cnpA9 GLU 36 HA 0.07 0.05 0.54 -0.75 4.29 4.20 1cnpA9 GLU 36 HB2 0.01 -0.01 0.11 -0.04 2.09 2.16 1cnpA9 GLU 36 HB3 0.07 0.15 0.19 -0.04 1.99 2.36 1cnpA9 GLU 36 HG2 -0.00 0.03 0.02 -0.04 2.34 2.34 1cnpA9 GLU 36 HG3 0.13 -0.07 -0.10 -0.04 2.34 2.26 1cnpA9 LEU 37 H 0.27 0.48 -0.00 -0.55 8.37 8.57 1cnpA9 LEU 37 HA 0.23 -0.08 0.26 -0.75 4.35 4.01 1cnpA9 LEU 37 HB2 0.37 0.07 0.09 -0.04 1.64 2.13 1cnpA9 LEU 37 HB3 0.19 0.05 0.08 -0.04 1.64 1.92 1cnpA9 LEU 37 HG -0.14 -0.03 0.01 -0.04 1.64 1.44 1cnpA9 LEU 37 HD13 -0.06 0.01 -0.07 -0.04 0.93 0.77 1cnpA9 LEU 37 HD23 0.03 -0.03 -0.14 -0.04 0.89 0.71 1cnpA9 ILE 38 H 0.15 0.70 -0.13 -0.55 8.25 8.42 1cnpA9 ILE 38 HA 0.13 0.02 0.21 -0.75 4.18 3.77 1cnpA9 ILE 38 HB 0.13 -0.02 0.04 -0.04 1.89 2.00 1cnpA9 ILE 38 HG12 0.11 0.17 -0.04 -0.04 1.49 1.69 1cnpA9 ILE 38 HG13 0.08 0.01 -0.26 -0.04 1.21 1.01 1cnpA9 ILE 38 HG23 0.24 0.01 -0.03 -0.04 0.93 1.11 1cnpA9 ILE 38 HD13 0.10 -0.03 -0.09 -0.04 0.88 0.81 1cnpA9 GLN 39 H 0.09 0.33 -0.71 -0.55 8.47 7.64 1cnpA9 GLN 39 HA 0.05 0.09 0.83 -0.75 4.36 4.57 1cnpA9 GLN 39 HB2 0.06 0.02 0.25 -0.04 2.15 2.43 1cnpA9 GLN 39 HB3 0.04 -0.07 0.08 -0.04 2.02 2.03 1cnpA9 GLN 39 HG2 0.06 0.15 -0.04 -0.04 2.40 2.52 1cnpA9 GLN 39 HG3 0.04 -0.04 0.04 -0.04 2.39 2.38 1cnpA9 GLN 39 HE21 0.05 0.27 -0.42 -0.04 6.97 6.82 1cnpA9 GLN 39 HE22 0.03 -0.07 -0.03 -0.04 7.69 7.57 1cnpA9 LYS 40 H 0.08 0.53 0.20 -0.55 8.42 8.68 1cnpA9 LYS 40 HA 0.04 0.04 0.22 -0.75 4.32 3.87 1cnpA9 LYS 40 HB2 0.06 -0.01 0.13 -0.04 1.87 2.00 1cnpA9 LYS 40 HB3 0.09 -0.05 0.14 -0.04 1.79 1.93 1cnpA9 LYS 40 HG2 0.05 0.03 -0.14 -0.04 1.46 1.36 1cnpA9 LYS 40 HG3 0.04 -0.01 0.00 -0.04 1.46 1.45 1cnpA9 LYS 40 HD2 0.03 -0.00 -0.02 -0.04 1.69 1.66 1cnpA9 LYS 40 HD3 0.04 -0.01 0.01 -0.04 1.68 1.68 1cnpA9 LYS 40 HE2 0.06 0.02 -0.03 -0.04 2.99 2.99 1cnpA9 LYS 40 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 1cnpA9 GLU 41 H 0.10 0.10 0.07 -0.55 8.60 8.33 1cnpA9 GLU 41 HA 0.04 0.05 0.24 -0.75 4.29 3.86 1cnpA9 GLU 41 HB2 0.07 -0.05 0.13 -0.04 2.09 2.20 1cnpA9 GLU 41 HB3 0.00 0.02 -0.02 -0.04 1.99 1.95 1cnpA9 GLU 41 HG2 0.07 0.00 -0.00 -0.04 2.34 2.36 1cnpA9 GLU 41 HG3 0.07 0.03 0.00 -0.04 2.34 2.40 1cnpA9 LEU 42 H 0.07 0.57 -0.20 -0.55 8.37 8.26 1cnpA9 LEU 42 HA 0.11 0.01 0.61 -0.75 4.35 4.32 1cnpA9 LEU 42 HB2 0.06 0.08 -0.06 -0.04 1.64 1.68 1cnpA9 LEU 42 HB3 0.04 -0.00 -0.05 -0.04 1.64 1.58 1cnpA9 LEU 42 HG 0.10 -0.04 -0.33 -0.04 1.64 1.33 1cnpA9 LEU 42 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.87 1cnpA9 LEU 42 HD23 0.03 -0.02 -0.10 -0.04 0.89 0.76 1cnpA9 THR 43 H 0.06 0.38 -0.26 -0.55 8.28 7.91 1cnpA9 THR 43 HA 0.03 0.06 0.40 -0.75 4.39 4.13 1cnpA9 THR 43 HB -0.06 0.00 0.21 -0.04 4.32 4.43 1cnpA9 THR 43 HG23 -0.03 -0.04 -0.01 -0.04 1.22 1.10 1cnpA9 ILE 44 H 0.03 0.18 0.04 -0.55 8.25 7.95 1cnpA9 ILE 44 HA 0.07 0.18 0.60 -0.75 4.18 4.27 1cnpA9 ILE 44 HB 0.02 -0.21 0.14 -0.04 1.89 1.80 1cnpA9 ILE 44 HG12 0.02 0.07 0.07 -0.04 1.49 1.61 1cnpA9 ILE 44 HG13 0.01 0.05 -0.02 -0.04 1.21 1.20 1cnpA9 ILE 44 HG23 0.02 0.04 -0.05 -0.04 0.93 0.89 1cnpA9 ILE 44 HD13 0.01 -0.01 0.03 -0.04 0.88 0.86 1cnpA9 GLY 45 H 0.18 0.66 -0.76 -0.55 8.43 7.96 1cnpA9 GLY 45 HA2 -0.23 0.19 0.26 -0.51 4.01 3.72 1cnpA9 GLY 45 HA3 0.09 -0.07 0.41 -0.51 4.01 3.93 1cnpA9 SER 46 H 0.02 -0.09 0.19 -0.55 8.46 8.04 1cnpA9 SER 46 HA -0.01 0.14 0.42 -0.75 4.49 4.29 1cnpA9 SER 46 HB2 -0.02 -0.02 0.14 -0.04 3.95 4.02 1cnpA9 SER 46 HB3 -0.02 -0.01 0.21 -0.04 3.93 4.07 1cnpA9 LYS 47 H 0.02 0.66 0.22 -0.55 8.42 8.77 1cnpA9 LYS 47 HA 0.01 -0.16 0.39 -0.75 4.32 3.82 1cnpA9 LYS 47 HB2 0.00 0.05 -0.05 -0.04 1.87 1.83 1cnpA9 LYS 47 HB3 0.00 0.23 0.07 -0.04 1.79 2.05 1cnpA9 LYS 47 HG2 0.00 0.08 0.08 -0.04 1.46 1.58 1cnpA9 LYS 47 HG3 0.00 -0.05 0.22 -0.04 1.46 1.59 1cnpA9 LYS 47 HD2 0.00 -0.28 0.14 -0.04 1.69 1.52 1cnpA9 LYS 47 HD3 0.00 0.09 0.08 -0.04 1.68 1.81 1cnpA9 LYS 47 HE2 -0.00 0.09 0.05 -0.04 2.99 3.09 1cnpA9 LYS 47 HE3 -0.00 -0.01 0.08 -0.04 2.99 3.02 1cnpA9 LEU 48 H 0.04 -0.02 -0.24 -0.55 8.37 7.60 1cnpA9 LEU 48 HA 0.01 0.10 0.24 -0.75 4.35 3.95 1cnpA9 LEU 48 HB2 0.08 -0.04 0.06 -0.04 1.64 1.70 1cnpA9 LEU 48 HB3 0.03 0.08 -0.07 -0.04 1.64 1.65 1cnpA9 LEU 48 HG 0.02 -0.22 -0.08 -0.04 1.64 1.32 1cnpA9 LEU 48 HD13 0.02 0.03 0.00 -0.04 0.93 0.95 1cnpA9 LEU 48 HD23 0.00 0.03 -0.03 -0.04 0.89 0.85 1cnpA9 GLN 49 H 0.00 0.20 0.23 -0.55 8.47 8.35 1cnpA9 GLN 49 HA -0.00 0.04 0.32 -0.75 4.36 3.96 1cnpA9 GLN 49 HB2 -0.01 0.13 -0.01 -0.04 2.15 2.22 1cnpA9 GLN 49 HB3 -0.01 0.01 0.18 -0.04 2.02 2.16 1cnpA9 GLN 49 HG2 -0.00 0.01 0.05 -0.04 2.40 2.42 1cnpA9 GLN 49 HG3 0.00 -0.06 -0.13 -0.04 2.39 2.16 1cnpA9 GLN 49 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 1cnpA9 GLN 49 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.65 1cnpA9 ASP 50 H 0.00 0.43 -0.32 -0.55 8.40 7.97 1cnpA9 ASP 50 HA -0.00 -0.00 0.26 -0.75 4.63 4.13 1cnpA9 ASP 50 HB2 -0.01 0.06 -0.02 -0.04 2.71 2.70 1cnpA9 ASP 50 HB3 -0.01 0.15 0.26 -0.04 2.70 3.05 1cnpA9 ALA 51 H 0.01 -0.00 -0.26 -0.55 8.40 7.60 1cnpA9 ALA 51 HA -0.01 0.21 0.23 -0.75 4.34 4.02 1cnpA9 ALA 51 HB3 0.05 -0.03 -0.08 -0.04 1.41 1.31 1cnpA9 GLU 52 H -0.00 0.05 -0.19 -0.55 8.60 7.91 1cnpA9 GLU 52 HA -0.02 0.14 0.41 -0.75 4.29 4.07 1cnpA9 GLU 52 HB2 -0.01 -0.03 0.04 -0.04 2.09 2.06 1cnpA9 GLU 52 HB3 -0.01 0.07 0.01 -0.04 1.99 2.03 1cnpA9 GLU 52 HG2 0.00 0.07 0.02 -0.04 2.34 2.40 1cnpA9 GLU 52 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 1cnpA9 ILE 53 H -0.02 0.06 -0.20 -0.55 8.25 7.54 1cnpA9 ILE 53 HA -0.02 0.05 0.41 -0.75 4.18 3.86 1cnpA9 ILE 53 HB -0.02 0.14 0.17 -0.04 1.89 2.14 1cnpA9 ILE 53 HG12 -0.01 -0.11 0.04 -0.04 1.49 1.37 1cnpA9 ILE 53 HG13 -0.01 0.04 0.04 -0.04 1.21 1.23 1cnpA9 ILE 53 HG23 -0.02 0.01 -0.06 -0.04 0.93 0.82 1cnpA9 ILE 53 HD13 -0.01 0.01 -0.00 -0.04 0.88 0.84 1cnpA9 VAL 54 H -0.04 0.69 -0.08 -0.55 8.24 8.27 1cnpA9 VAL 54 HA -0.07 -0.01 0.44 -0.75 4.13 3.74 1cnpA9 VAL 54 HB -0.07 0.04 0.08 -0.04 2.12 2.12 1cnpA9 VAL 54 HG13 -0.13 -0.02 -0.09 -0.04 0.97 0.69 1cnpA9 VAL 54 HG23 -0.04 0.03 0.03 -0.04 0.95 0.93 1cnpA9 LYS 55 H -0.09 0.64 -0.19 -0.55 8.42 8.23 1cnpA9 LYS 55 HA -0.23 -0.02 0.35 -0.75 4.32 3.67 1cnpA9 LYS 55 HB2 -0.12 0.03 0.09 -0.04 1.87 1.83 1cnpA9 LYS 55 HB3 -0.07 0.04 0.16 -0.04 1.79 1.88 1cnpA9 LYS 55 HG2 -0.07 0.03 -0.06 -0.04 1.46 1.33 1cnpA9 LYS 55 HG3 -0.10 -0.04 -0.22 -0.04 1.46 1.07 1cnpA9 LYS 55 HD2 -0.36 -0.05 0.03 -0.04 1.69 1.26 1cnpA9 LYS 55 HD3 -0.17 0.08 -0.04 -0.04 1.68 1.51 1cnpA9 LYS 55 HE2 -0.40 -0.02 -0.05 -0.04 2.99 2.49 1cnpA9 LYS 55 HE3 -0.08 0.05 -0.03 -0.04 2.99 2.89 1cnpA9 LEU 56 H -0.06 0.62 -0.18 -0.55 8.37 8.20 1cnpA9 LEU 56 HA -0.03 -0.00 0.48 -0.75 4.35 4.04 1cnpA9 LEU 56 HB2 -0.02 0.03 0.11 -0.04 1.64 1.71 1cnpA9 LEU 56 HB3 -0.03 0.10 0.19 -0.04 1.64 1.86 1cnpA9 LEU 56 HG -0.00 -0.03 0.04 -0.04 1.64 1.60 1cnpA9 LEU 56 HD13 -0.00 -0.02 -0.02 -0.04 0.93 0.85 1cnpA9 LEU 56 HD23 -0.01 -0.01 -0.18 -0.04 0.89 0.65 1cnpA9 MET 57 H -0.05 0.61 -0.09 -0.55 8.47 8.39 1cnpA9 MET 57 HA -0.02 -0.00 0.42 -0.75 4.52 4.16 1cnpA9 MET 57 HB2 -0.05 0.12 0.20 -0.04 2.15 2.37 1cnpA9 MET 57 HB3 -0.03 -0.05 0.03 -0.04 2.03 1.93 1cnpA9 MET 57 HG2 -0.02 -0.05 0.03 -0.04 2.63 2.54 1cnpA9 MET 57 HG3 -0.03 0.16 0.06 -0.04 2.56 2.71 1cnpA9 MET 57 HE3 -0.04 -0.00 -0.06 -0.04 2.10 1.96 1cnpA9 ASP 58 H -0.11 0.73 -0.01 -0.55 8.40 8.46 1cnpA9 ASP 58 HA -0.07 -0.04 0.39 -0.75 4.63 4.16 1cnpA9 ASP 58 HB2 -0.23 -0.03 0.06 -0.04 2.71 2.47 1cnpA9 ASP 58 HB3 -0.30 0.12 0.17 -0.04 2.70 2.65 1cnpA9 ASP 59 H -0.11 0.62 -0.34 -0.55 8.40 8.01 1cnpA9 ASP 59 HA 0.22 -0.05 0.21 -0.75 4.63 4.25 1cnpA9 ASP 59 HB2 -0.02 0.20 0.18 -0.04 2.71 3.03 1cnpA9 ASP 59 HB3 0.05 0.03 0.05 -0.04 2.70 2.79 1cnpA9 LEU 60 H 0.05 0.49 -0.47 -0.55 8.37 7.90 1cnpA9 LEU 60 HA 0.06 -0.02 0.28 -0.75 4.35 3.92 1cnpA9 LEU 60 HB2 0.03 0.12 0.11 -0.04 1.64 1.86 1cnpA9 LEU 60 HB3 0.03 -0.09 0.09 -0.04 1.64 1.63 1cnpA9 LEU 60 HG 0.02 0.29 0.17 -0.04 1.64 2.08 1cnpA9 LEU 60 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 1cnpA9 LEU 60 HD23 0.02 -0.04 0.01 -0.04 0.89 0.84 1cnpA9 ASP 61 H 0.16 0.59 -0.23 -0.55 8.40 8.37 1cnpA9 ASP 61 HA 0.05 0.01 0.41 -0.75 4.63 4.34 1cnpA9 ASP 61 HB2 0.10 0.04 0.11 -0.04 2.71 2.92 1cnpA9 ASP 61 HB3 0.20 0.06 0.03 -0.04 2.70 2.95 1cnpA9 ARG 62 H 0.13 0.68 -0.38 -0.55 8.46 8.34 1cnpA9 ARG 62 HA -0.08 -0.06 0.37 -0.75 4.34 3.82 1cnpA9 ARG 62 HB2 0.08 0.13 0.04 -0.04 1.90 2.10 1cnpA9 ARG 62 HB3 0.02 -0.10 0.01 -0.04 1.80 1.69 1cnpA9 ARG 62 HG2 -0.00 -0.06 0.04 -0.04 1.67 1.60 1cnpA9 ARG 62 HG3 0.23 0.04 0.08 -0.04 1.67 1.97 1cnpA9 ARG 62 HD2 -0.07 -0.01 -0.03 -0.04 3.22 3.07 1cnpA9 ARG 62 HD3 0.05 -0.00 -0.02 -0.04 3.22 3.21 1cnpA9 ASN 63 H 0.03 0.60 -0.32 -0.55 8.53 8.29 1cnpA9 ASN 63 HA 0.02 0.01 0.35 -0.75 4.76 4.38 1cnpA9 ASN 63 HB2 0.01 -0.04 -0.00 -0.04 2.88 2.81 1cnpA9 ASN 63 HB3 0.02 0.07 0.14 -0.04 2.79 2.97 1cnpA9 ASN 63 HD21 0.03 0.57 0.22 -0.04 7.03 7.80 1cnpA9 ASN 63 HD22 0.02 -0.06 0.06 -0.04 7.74 7.71 1cnpA9 LYS 64 H 0.00 0.29 -0.26 -0.55 8.42 7.90 1cnpA9 LYS 64 HA 0.01 0.08 0.37 -0.75 4.32 4.02 1cnpA9 LYS 64 HB2 0.01 -0.02 0.12 -0.04 1.87 1.94 1cnpA9 LYS 64 HB3 0.01 -0.01 0.06 -0.04 1.79 1.81 1cnpA9 LYS 64 HG2 -0.01 0.18 -0.05 -0.04 1.46 1.55 1cnpA9 LYS 64 HG3 -0.00 -0.06 -0.11 -0.04 1.46 1.25 1cnpA9 LYS 64 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1cnpA9 LYS 64 HD3 0.00 0.03 0.03 -0.04 1.68 1.69 1cnpA9 LYS 64 HE2 -0.01 -0.14 -0.02 -0.04 2.99 2.77 1cnpA9 LYS 64 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1cnpA9 ASP 65 H -0.00 0.57 -0.80 -0.55 8.40 7.62 1cnpA9 ASP 65 HA -0.01 -0.09 0.23 -0.75 4.63 4.01 1cnpA9 ASP 65 HB2 0.00 0.19 0.10 -0.04 2.71 2.96 1cnpA9 ASP 65 HB3 0.01 -0.03 0.09 -0.04 2.70 2.73 1cnpA9 GLN 66 H 0.01 0.15 -0.22 -0.55 8.47 7.87 1cnpA9 GLN 66 HA 0.01 -0.00 0.34 -0.75 4.36 3.95 1cnpA9 GLN 66 HB2 0.02 0.16 0.29 -0.04 2.15 2.58 1cnpA9 GLN 66 HB3 0.01 -0.04 0.12 -0.04 2.02 2.08 1cnpA9 GLN 66 HG2 0.01 -0.05 0.04 -0.04 2.40 2.36 1cnpA9 GLN 66 HG3 0.01 0.01 -0.14 -0.04 2.39 2.23 1cnpA9 GLN 66 HE21 0.02 0.62 0.03 -0.04 6.97 7.60 1cnpA9 GLN 66 HE22 0.02 -0.12 0.03 -0.04 7.69 7.58 1cnpA9 GLU 67 H 0.03 0.69 0.43 -0.55 8.60 9.19 1cnpA9 GLU 67 HA 0.02 -0.05 0.14 -0.75 4.29 3.64 1cnpA9 GLU 67 HB2 0.00 0.06 0.09 -0.04 2.09 2.20 1cnpA9 GLU 67 HB3 0.03 -0.03 0.10 -0.04 1.99 2.04 1cnpA9 GLU 67 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.31 1cnpA9 GLU 67 HG3 0.03 0.24 0.04 -0.04 2.34 2.60 1cnpA9 VAL 68 H 0.02 0.03 0.12 -0.55 8.24 7.87 1cnpA9 VAL 68 HA 0.04 0.02 0.26 -0.75 4.13 3.70 1cnpA9 VAL 68 HB 0.01 -0.02 -0.01 -0.04 2.12 2.06 1cnpA9 VAL 68 HG13 0.08 0.01 -0.07 -0.04 0.97 0.95 1cnpA9 VAL 68 HG23 0.02 -0.02 -0.14 -0.04 0.95 0.78 1cnpA9 ASN 69 H 0.09 0.11 0.23 -0.55 8.53 8.41 1cnpA9 ASN 69 HA 0.31 0.16 0.71 -0.75 4.76 5.18 1cnpA9 ASN 69 HB2 0.09 -0.08 0.14 -0.04 2.88 2.99 1cnpA9 ASN 69 HB3 0.09 0.24 0.15 -0.04 2.79 3.23 1cnpA9 ASN 69 HD21 0.03 0.31 0.06 -0.04 7.03 7.39 1cnpA9 ASN 69 HD22 -0.01 -0.00 -0.05 -0.04 7.74 7.64 1cnpA9 PHE 70 H 0.18 0.24 0.19 -0.55 8.34 8.39 1cnpA9 PHE 70 HA -1.03 0.11 0.27 -0.75 4.62 3.21 1cnpA9 PHE 70 HB2 -0.89 0.12 0.11 -0.04 3.15 2.45 1cnpA9 PHE 70 HB3 -0.29 -0.03 0.11 -0.04 3.06 2.80 1cnpA9 PHE 70 HD2 -1.16 0.00 -0.07 -0.04 7.28 6.01 1cnpA9 PHE 70 HE2 -0.09 0.04 -0.19 -0.04 7.38 7.10 1cnpA9 PHE 70 HZ -0.04 0.03 -0.08 -0.04 7.32 7.20 1cnpA9 GLN 71 H 0.01 0.10 -0.08 -0.55 8.47 7.95 1cnpA9 GLN 71 HA -0.14 0.08 0.36 -0.75 4.36 3.92 1cnpA9 GLN 71 HB2 0.00 0.04 0.09 -0.04 2.15 2.24 1cnpA9 GLN 71 HB3 -0.01 -0.04 0.06 -0.04 2.02 1.99 1cnpA9 GLN 71 HG2 -0.04 0.00 -0.02 -0.04 2.40 2.30 1cnpA9 GLN 71 HG3 -0.01 0.03 -0.02 -0.04 2.39 2.36 1cnpA9 GLN 71 HE21 -0.04 -0.04 -0.23 -0.04 6.97 6.62 1cnpA9 GLN 71 HE22 -0.02 0.03 -0.14 -0.04 7.69 7.52 1cnpA9 GLU 72 H -0.04 0.07 -0.31 -0.55 8.60 7.77 1cnpA9 GLU 72 HA -0.08 0.06 0.34 -0.75 4.29 3.85 1cnpA9 GLU 72 HB2 -0.06 0.02 0.06 -0.04 2.09 2.07 1cnpA9 GLU 72 HB3 -0.05 0.05 0.16 -0.04 1.99 2.10 1cnpA9 GLU 72 HG2 -0.40 0.00 -0.24 -0.04 2.34 1.66 1cnpA9 GLU 72 HG3 -0.21 0.02 -0.19 -0.04 2.34 1.92 1cnpA9 TYR 73 H 0.00 0.52 -0.02 -0.55 8.29 8.24 1cnpA9 TYR 73 HA -0.22 -0.00 0.26 -0.75 4.56 3.85 1cnpA9 TYR 73 HB2 0.09 -0.03 0.00 -0.04 3.06 3.08 1cnpA9 TYR 73 HB3 -0.24 0.07 0.10 -0.04 2.98 2.86 1cnpA9 TYR 73 HD2 -0.35 -0.01 -0.07 -0.04 7.15 6.68 1cnpA9 TYR 73 HE2 0.03 0.00 -0.13 -0.04 6.85 6.71 1cnpA9 ILE 74 H -0.30 0.72 -0.20 -0.55 8.25 7.92 1cnpA9 ILE 74 HA -0.40 0.04 0.43 -0.75 4.18 3.49 1cnpA9 ILE 74 HB -1.12 0.02 0.03 -0.04 1.89 0.78 1cnpA9 ILE 74 HG12 -0.30 -0.02 -0.04 -0.04 1.49 1.09 1cnpA9 ILE 74 HG13 -0.22 -0.03 -0.01 -0.04 1.21 0.92 1cnpA9 ILE 74 HG23 -0.46 0.02 -0.05 -0.04 0.93 0.40 1cnpA9 ILE 74 HD13 -0.16 0.00 -0.03 -0.04 0.88 0.66 1cnpA9 THR 75 H -0.16 0.70 0.04 -0.55 8.28 8.31 1cnpA9 THR 75 HA -0.07 -0.01 0.52 -0.75 4.39 4.08 1cnpA9 THR 75 HB -0.03 0.09 0.22 -0.04 4.32 4.56 1cnpA9 THR 75 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 1cnpA9 PHE 76 H 0.04 0.73 -0.14 -0.55 8.34 8.42 1cnpA9 PHE 76 HA -0.10 0.01 0.31 -0.75 4.62 4.08 1cnpA9 PHE 76 HB2 -0.06 0.04 -0.00 -0.04 3.15 3.08 1cnpA9 PHE 76 HB3 -0.11 0.14 0.09 -0.04 3.06 3.14 1cnpA9 PHE 76 HD2 -0.06 0.03 -0.08 -0.04 7.28 7.13 1cnpA9 PHE 76 HE2 -0.00 0.01 -0.10 -0.04 7.38 7.25 1cnpA9 PHE 76 HZ 0.01 0.01 -0.04 -0.04 7.32 7.25 1cnpA9 LEU 77 H 0.00 0.69 0.07 -0.55 8.37 8.58 1cnpA9 LEU 77 HA -0.10 0.02 0.42 -0.75 4.35 3.94 1cnpA9 LEU 77 HB2 -0.27 0.03 0.20 -0.04 1.64 1.56 1cnpA9 LEU 77 HB3 -0.16 -0.03 -0.02 -0.04 1.64 1.38 1cnpA9 LEU 77 HG -0.27 0.02 0.08 -0.04 1.64 1.43 1cnpA9 LEU 77 HD13 -0.96 -0.02 -0.11 -0.04 0.93 -0.21 1cnpA9 LEU 77 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.70 1cnpA9 GLY 78 H -0.10 0.54 -0.49 -0.55 8.43 7.83 1cnpA9 GLY 78 HA2 -0.07 -0.06 0.35 -0.51 4.01 3.72 1cnpA9 GLY 78 HA3 -0.07 0.12 0.32 -0.51 4.01 3.87 1cnpA9 ALA 79 H -0.07 0.71 0.05 -0.55 8.40 8.54 1cnpA9 ALA 79 HA -0.08 -0.02 0.38 -0.75 4.34 3.87 1cnpA9 ALA 79 HB3 -0.09 0.01 0.11 -0.04 1.41 1.40 1cnpA9 LEU 80 H -0.25 0.56 -0.14 -0.55 8.37 8.00 1cnpA9 LEU 80 HA -0.47 -0.03 0.45 -0.75 4.35 3.55 1cnpA9 LEU 80 HB2 -0.53 0.14 0.15 -0.04 1.64 1.35 1cnpA9 LEU 80 HB3 -1.44 -0.02 0.03 -0.04 1.64 0.17 1cnpA9 LEU 80 HG -0.42 0.13 0.04 -0.04 1.64 1.34 1cnpA9 LEU 80 HD13 -0.40 0.00 -0.07 -0.04 0.93 0.42 1cnpA9 LEU 80 HD23 -0.39 -0.02 -0.07 -0.04 0.89 0.36 1cnpA9 ALA 81 H -0.18 0.73 -0.08 -0.55 8.40 8.32 1cnpA9 ALA 81 HA 0.30 -0.03 0.26 -0.75 4.34 4.12 1cnpA9 ALA 81 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 1cnpA9 MET 82 H -0.04 0.76 -0.06 -0.55 8.47 8.58 1cnpA9 MET 82 HA -0.00 -0.05 0.33 -0.75 4.52 4.04 1cnpA9 MET 82 HB2 -0.04 0.10 0.12 -0.04 2.15 2.30 1cnpA9 MET 82 HB3 -0.05 0.14 0.13 -0.04 2.03 2.21 1cnpA9 MET 82 HG2 -0.02 -0.03 -0.00 -0.04 2.63 2.54 1cnpA9 MET 82 HG3 -0.03 -0.02 -0.01 -0.04 2.56 2.47 1cnpA9 MET 82 HE3 -0.02 -0.00 -0.05 -0.04 2.10 1.99 1cnpA9 ILE 83 H -0.05 0.41 -0.28 -0.55 8.25 7.78 1cnpA9 ILE 83 HA 0.00 -0.02 0.51 -0.75 4.18 3.92 1cnpA9 ILE 83 HB -0.08 0.12 0.23 -0.04 1.89 2.12 1cnpA9 ILE 83 HG12 -0.06 0.08 0.07 -0.04 1.49 1.54 1cnpA9 ILE 83 HG13 -0.06 -0.00 0.03 -0.04 1.21 1.14 1cnpA9 ILE 83 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.75 1cnpA9 ILE 83 HD13 -0.02 -0.02 -0.02 -0.04 0.88 0.77 1cnpA9 TYR 84 H 0.07 0.75 0.18 -0.55 8.29 8.74 1cnpA9 TYR 84 HA -0.03 -0.04 0.11 -0.75 4.56 3.85 1cnpA9 TYR 84 HB2 -0.03 -0.17 0.15 -0.04 3.06 2.97 1cnpA9 TYR 84 HB3 -0.04 -0.02 0.10 -0.04 2.98 2.98 1cnpA9 TYR 84 HD2 -0.04 -0.08 -0.09 -0.04 7.15 6.89 1cnpA9 TYR 84 HE2 -0.06 0.15 -0.01 -0.04 6.85 6.90 1cnpA9 ASN 85 H 0.21 0.61 -0.34 -0.55 8.53 8.46 1cnpA9 ASN 85 HA -0.04 0.11 0.75 -0.75 4.76 4.82 1cnpA9 ASN 85 HB2 0.00 -0.02 0.07 -0.04 2.88 2.90 1cnpA9 ASN 85 HB3 0.08 0.06 0.10 -0.04 2.79 2.98 1cnpA9 ASN 85 HD21 0.06 0.75 0.02 -0.04 7.03 7.81 1cnpA9 ASN 85 HD22 0.02 -0.10 0.06 -0.04 7.74 7.67 1cnpA9 GLU 86 H 0.03 0.11 0.05 -0.55 8.60 8.25 1cnpA9 GLU 86 HA 0.01 0.17 0.45 -0.75 4.29 4.16 1cnpA9 GLU 86 HB2 0.00 -0.24 0.08 -0.04 2.09 1.89 1cnpA9 GLU 86 HB3 -0.00 -0.00 0.17 -0.04 1.99 2.12 1cnpA9 GLU 86 HG2 -0.01 0.11 0.07 -0.04 2.34 2.46 1cnpA9 GLU 86 HG3 -0.01 0.01 -0.47 -0.04 2.34 1.83 1cnpA9 ALA 87 H 0.03 0.72 0.27 -0.55 8.40 8.87 1cnpA9 ALA 87 HA 0.01 0.18 0.52 -0.75 4.34 4.29 1cnpA9 ALA 87 HB3 0.00 -0.00 0.09 -0.04 1.41 1.46 1cnpA9 LEU 88 H 0.01 0.05 -0.16 -0.55 8.37 7.72 1cnpA9 LEU 88 HA 0.01 -0.04 0.22 -0.75 4.35 3.78 1cnpA9 LEU 88 HB2 -0.00 0.26 0.11 -0.04 1.64 1.97 1cnpA9 LEU 88 HB3 -0.00 -0.02 0.14 -0.04 1.64 1.72 1cnpA9 LEU 88 HG -0.00 0.05 -0.11 -0.04 1.64 1.54 1cnpA9 LEU 88 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1cnpA9 LEU 88 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83 1cnpA9 LYS 89 H 0.01 -0.10 -0.17 -0.55 8.42 7.60 1cnpA9 LYS 89 HA -0.00 -0.04 0.28 -0.75 4.32 3.81 1cnpA9 LYS 89 HB2 0.00 0.16 -0.01 -0.04 1.87 1.97 1cnpA9 LYS 89 HB3 -0.00 -0.03 0.14 -0.04 1.79 1.87 1cnpA9 LYS 89 HG2 0.00 -0.08 -0.18 -0.04 1.46 1.17 1cnpA9 LYS 89 HG3 -0.00 -0.00 -0.05 -0.04 1.46 1.36 1cnpA9 LYS 89 HD2 -0.00 0.02 -0.00 -0.04 1.69 1.67 1cnpA9 LYS 89 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 1cnpA9 LYS 89 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 1cnpA9 LYS 89 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1cnpA9 GLY 90 H 0.00 0.54 -0.23 -0.55 8.43 8.20 1cnpA9 GLY 90 HA2 -0.00 -0.03 0.13 -0.51 4.01 3.60 1cnpA9 GLY 90 HA3 -0.00 0.08 0.52 -0.51 4.01 4.10