============================================================================= 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 6.611 2.860 -1.127 -99.200 -91.000 HIS 17 0.900 8.224 1.810 1.813 -99.200 -91.000 TYR 19 0.840 15.744 0.301 -4.989 -99.200 -91.000 HIS 27 0.900 11.052 6.700 5.390 -99.200 -91.000 PHE 70 1.000 1.871 2.321 -3.955 -99.200 -91.000 TYR 73 0.840 6.728 2.235 -6.750 -99.200 -91.000 PHE 76 1.000 9.854 7.860 -11.382 -99.200 -91.000 TYR 84 0.840 8.507 -0.478 -18.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cnpA4 MET 1 HA 0.01 -0.02 0.02 -0.75 4.52 3.78 1cnpA4 MET 1 HB2 0.01 -0.00 -0.02 -0.04 2.15 2.10 1cnpA4 MET 1 HB3 0.01 0.04 -0.00 -0.04 2.03 2.03 1cnpA4 MET 1 HG2 0.00 -0.02 -0.01 -0.04 2.63 2.56 1cnpA4 MET 1 HG3 0.00 -0.00 -0.18 -0.04 2.56 2.34 1cnpA4 MET 1 HE3 -0.00 0.00 -0.04 -0.04 2.10 2.02 1cnpA4 ALA 2 H 0.01 0.28 -0.01 -0.55 8.40 8.14 1cnpA4 ALA 2 HA 0.00 0.09 0.34 -0.75 4.34 4.02 1cnpA4 ALA 2 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 1cnpA4 SER 3 H 0.01 0.65 -0.47 -0.55 8.46 8.10 1cnpA4 SER 3 HA 0.01 0.13 0.39 -0.75 4.49 4.26 1cnpA4 SER 3 HB2 0.01 -0.06 -0.16 -0.04 3.95 3.70 1cnpA4 SER 3 HB3 0.01 -0.13 0.00 -0.04 3.93 3.77 1cnpA4 PRO 4 HA 0.01 0.13 0.35 -0.51 4.44 4.42 1cnpA4 PRO 4 HB2 0.01 -0.03 0.13 -0.04 2.28 2.34 1cnpA4 PRO 4 HB3 0.01 0.09 0.09 -0.04 2.02 2.16 1cnpA4 PRO 4 HG2 0.01 0.08 0.09 -0.04 2.03 2.17 1cnpA4 PRO 4 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 1cnpA4 PRO 4 HD2 0.01 0.11 0.20 -0.04 3.68 3.95 1cnpA4 PRO 4 HD3 0.01 0.19 0.15 -0.04 3.65 3.96 1cnpA4 LEU 5 H 0.01 0.16 -0.10 -0.55 8.37 7.89 1cnpA4 LEU 5 HA 0.01 0.09 0.43 -0.75 4.35 4.12 1cnpA4 LEU 5 HB2 0.01 -0.01 0.07 -0.04 1.64 1.67 1cnpA4 LEU 5 HB3 0.01 0.05 0.03 -0.04 1.64 1.68 1cnpA4 LEU 5 HG 0.01 -0.04 0.07 -0.04 1.64 1.64 1cnpA4 LEU 5 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 1cnpA4 LEU 5 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 1cnpA4 ASP 6 H 0.01 0.09 -0.23 -0.55 8.40 7.72 1cnpA4 ASP 6 HA 0.01 0.02 0.36 -0.75 4.63 4.27 1cnpA4 ASP 6 HB2 0.01 -0.04 0.02 -0.04 2.71 2.66 1cnpA4 ASP 6 HB3 0.01 0.10 -0.06 -0.04 2.70 2.71 1cnpA4 GLN 7 H 0.01 0.59 -0.22 -0.55 8.47 8.31 1cnpA4 GLN 7 HA 0.02 0.04 0.49 -0.75 4.36 4.16 1cnpA4 GLN 7 HB2 0.01 0.20 0.09 -0.04 2.15 2.41 1cnpA4 GLN 7 HB3 0.02 0.04 0.11 -0.04 2.02 2.14 1cnpA4 GLN 7 HG2 0.02 -0.04 -0.07 -0.04 2.40 2.27 1cnpA4 GLN 7 HG3 0.02 -0.03 0.06 -0.04 2.39 2.40 1cnpA4 GLN 7 HE21 0.01 0.55 0.09 -0.04 6.97 7.58 1cnpA4 GLN 7 HE22 0.01 -0.09 -0.03 -0.04 7.69 7.54 1cnpA4 ALA 8 H 0.02 0.62 -0.02 -0.55 8.40 8.47 1cnpA4 ALA 8 HA 0.03 0.03 0.41 -0.75 4.34 4.06 1cnpA4 ALA 8 HB3 0.02 0.01 0.16 -0.04 1.41 1.56 1cnpA4 ILE 9 H 0.03 0.68 0.08 -0.55 8.25 8.48 1cnpA4 ILE 9 HA 0.05 0.01 0.48 -0.75 4.18 3.97 1cnpA4 ILE 9 HB 0.02 0.07 0.10 -0.04 1.89 2.04 1cnpA4 ILE 9 HG12 0.03 -0.02 0.05 -0.04 1.49 1.50 1cnpA4 ILE 9 HG13 0.02 0.09 0.13 -0.04 1.21 1.40 1cnpA4 ILE 9 HG23 0.02 -0.02 0.00 -0.04 0.93 0.89 1cnpA4 ILE 9 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.81 1cnpA4 GLY 10 H 0.03 0.44 -0.44 -0.55 8.43 7.91 1cnpA4 GLY 10 HA2 0.04 -0.11 0.40 -0.51 4.01 3.83 1cnpA4 GLY 10 HA3 0.03 0.16 0.36 -0.51 4.01 4.05 1cnpA4 LEU 11 H 0.06 0.59 -0.31 -0.55 8.37 8.17 1cnpA4 LEU 11 HA 0.07 -0.04 0.50 -0.75 4.35 4.12 1cnpA4 LEU 11 HB2 0.08 0.14 0.14 -0.04 1.64 1.95 1cnpA4 LEU 11 HB3 0.09 -0.09 0.07 -0.04 1.64 1.67 1cnpA4 LEU 11 HG 0.05 0.15 0.14 -0.04 1.64 1.94 1cnpA4 LEU 11 HD13 0.05 -0.02 0.03 -0.04 0.93 0.95 1cnpA4 LEU 11 HD23 0.04 -0.03 -0.00 -0.04 0.89 0.86 1cnpA4 LEU 12 H 0.12 0.59 -0.20 -0.55 8.37 8.34 1cnpA4 LEU 12 HA 0.27 0.03 0.36 -0.75 4.35 4.26 1cnpA4 LEU 12 HB2 0.18 0.21 0.24 -0.04 1.64 2.23 1cnpA4 LEU 12 HB3 0.43 -0.06 0.03 -0.04 1.64 2.00 1cnpA4 LEU 12 HG 0.14 -0.02 0.03 -0.04 1.64 1.75 1cnpA4 LEU 12 HD13 0.09 0.01 0.03 -0.04 0.93 1.02 1cnpA4 LEU 12 HD23 0.14 -0.01 0.03 -0.04 0.89 1.00 1cnpA4 ILE 13 H 0.15 0.30 -0.01 -0.55 8.25 8.14 1cnpA4 ILE 13 HA 0.31 0.01 0.59 -0.75 4.18 4.34 1cnpA4 ILE 13 HB 0.05 0.06 0.10 -0.04 1.89 2.06 1cnpA4 ILE 13 HG12 -0.07 -0.04 0.06 -0.04 1.49 1.40 1cnpA4 ILE 13 HG13 -0.32 -0.03 0.00 -0.04 1.21 0.82 1cnpA4 ILE 13 HG23 0.16 0.01 -0.10 -0.04 0.93 0.96 1cnpA4 ILE 13 HD13 -0.14 0.01 0.01 -0.04 0.88 0.72 1cnpA4 GLY 14 H 0.11 0.53 -0.32 -0.55 8.43 8.21 1cnpA4 GLY 14 HA2 0.05 -0.01 0.29 -0.51 4.01 3.83 1cnpA4 GLY 14 HA3 0.05 0.12 0.30 -0.51 4.01 3.97 1cnpA4 ILE 15 H 0.09 0.80 0.06 -0.55 8.25 8.66 1cnpA4 ILE 15 HA 0.03 -0.02 0.37 -0.75 4.18 3.81 1cnpA4 ILE 15 HB 0.21 0.15 0.16 -0.04 1.89 2.37 1cnpA4 ILE 15 HG12 0.10 -0.06 0.07 -0.04 1.49 1.55 1cnpA4 ILE 15 HG13 0.10 0.03 0.14 -0.04 1.21 1.43 1cnpA4 ILE 15 HG23 0.25 -0.02 -0.11 -0.04 0.93 1.00 1cnpA4 ILE 15 HD13 0.14 0.00 -0.00 -0.04 0.88 0.98 1cnpA4 PHE 16 H -0.11 0.34 -0.36 -0.55 8.34 7.66 1cnpA4 PHE 16 HA -0.63 -0.06 0.42 -0.75 4.62 3.60 1cnpA4 PHE 16 HB2 -1.57 -0.05 0.09 -0.04 3.15 1.59 1cnpA4 PHE 16 HB3 -0.40 0.17 0.18 -0.04 3.06 2.97 1cnpA4 PHE 16 HD2 -0.39 0.03 0.02 -0.04 7.28 6.90 1cnpA4 PHE 16 HE2 -0.24 0.03 0.02 -0.04 7.38 7.16 1cnpA4 PHE 16 HZ -0.06 0.12 0.13 -0.04 7.32 7.47 1cnpA4 HIS 17 H -0.08 0.77 0.06 -0.55 8.41 8.62 1cnpA4 HIS 17 HA -0.42 -0.08 0.36 -0.75 4.63 3.74 1cnpA4 HIS 17 HB2 -0.17 0.13 0.07 -0.04 3.26 3.25 1cnpA4 HIS 17 HB3 -0.21 0.03 0.00 -0.04 3.20 2.98 1cnpA4 HIS 17 HD2 -0.11 -0.04 -0.03 -0.04 6.97 6.74 1cnpA4 HIS 17 HE1 -0.74 -0.10 -0.74 -0.04 7.75 6.13 1cnpA4 LYS 18 H -0.06 0.64 -0.40 -0.55 8.42 8.04 1cnpA4 LYS 18 HA -0.12 0.02 0.46 -0.75 4.32 3.92 1cnpA4 LYS 18 HB2 -0.14 0.08 0.02 -0.04 1.87 1.80 1cnpA4 LYS 18 HB3 -0.32 0.13 0.15 -0.04 1.79 1.70 1cnpA4 LYS 18 HG2 -0.45 -0.06 -0.20 -0.04 1.46 0.71 1cnpA4 LYS 18 HG3 -0.21 -0.01 -0.01 -0.04 1.46 1.19 1cnpA4 LYS 18 HD2 -0.22 0.00 -0.01 -0.04 1.69 1.42 1cnpA4 LYS 18 HD3 -1.02 -0.00 -0.02 -0.04 1.68 0.60 1cnpA4 LYS 18 HE2 -0.40 -0.03 -0.06 -0.04 2.99 2.46 1cnpA4 LYS 18 HE3 -0.17 0.01 -0.03 -0.04 2.99 2.75 1cnpA4 TYR 19 H -0.10 0.46 -0.09 -0.55 8.29 8.00 1cnpA4 TYR 19 HA -0.03 0.07 0.41 -0.75 4.56 4.26 1cnpA4 TYR 19 HB2 -0.06 0.19 0.14 -0.04 3.06 3.29 1cnpA4 TYR 19 HB3 -0.04 -0.17 0.06 -0.04 2.98 2.79 1cnpA4 TYR 19 HD2 -0.02 0.13 0.09 -0.04 7.15 7.30 1cnpA4 TYR 19 HE2 0.00 0.01 0.01 -0.04 6.85 6.84 1cnpA4 SER 20 H -0.02 0.22 -0.41 -0.55 8.46 7.70 1cnpA4 SER 20 HA -0.01 -0.03 0.64 -0.75 4.49 4.33 1cnpA4 SER 20 HB2 -0.24 0.20 -0.05 -0.04 3.95 3.81 1cnpA4 SER 20 HB3 -0.21 -0.00 0.05 -0.04 3.93 3.72 1cnpA4 GLY 21 H -0.07 0.51 -0.55 -0.55 8.43 7.78 1cnpA4 GLY 21 HA2 -0.07 0.05 0.32 -0.51 4.01 3.81 1cnpA4 GLY 21 HA3 -0.06 0.12 0.35 -0.51 4.01 3.90 1cnpA4 LYS 22 H -0.02 0.19 -0.33 -0.55 8.42 7.71 1cnpA4 LYS 22 HA -0.02 0.08 0.42 -0.75 4.32 4.04 1cnpA4 LYS 22 HB2 0.00 -0.00 0.08 -0.04 1.87 1.91 1cnpA4 LYS 22 HB3 0.00 -0.00 0.10 -0.04 1.79 1.84 1cnpA4 LYS 22 HG2 0.02 0.02 0.04 -0.04 1.46 1.49 1cnpA4 LYS 22 HG3 0.02 -0.01 -0.06 -0.04 1.46 1.36 1cnpA4 LYS 22 HD2 0.02 -0.02 0.03 -0.04 1.69 1.69 1cnpA4 LYS 22 HD3 0.04 0.04 0.08 -0.04 1.68 1.79 1cnpA4 LYS 22 HE2 0.04 -0.03 0.04 -0.04 2.99 2.99 1cnpA4 LYS 22 HE3 0.05 -0.07 0.05 -0.04 2.99 2.98 1cnpA4 GLU 23 H -0.01 0.42 -0.23 -0.55 8.60 8.24 1cnpA4 GLU 23 HA -0.03 0.11 0.83 -0.75 4.29 4.45 1cnpA4 GLU 23 HB2 0.06 0.12 0.02 -0.04 2.09 2.25 1cnpA4 GLU 23 HB3 -0.08 -0.08 0.12 -0.04 1.99 1.90 1cnpA4 GLU 23 HG2 0.06 -0.05 0.05 -0.04 2.34 2.35 1cnpA4 GLU 23 HG3 0.02 -0.01 -0.04 -0.04 2.34 2.28 1cnpA4 GLY 24 H -0.05 0.48 -0.05 -0.55 8.43 8.26 1cnpA4 GLY 24 HA2 -0.07 0.03 0.33 -0.51 4.01 3.79 1cnpA4 GLY 24 HA3 -0.06 0.04 0.46 -0.51 4.01 3.94 1cnpA4 ASP 25 H -0.07 0.47 -0.64 -0.55 8.40 7.61 1cnpA4 ASP 25 HA -0.07 0.02 0.24 -0.75 4.63 4.06 1cnpA4 ASP 25 HB2 -0.10 0.12 0.11 -0.04 2.71 2.79 1cnpA4 ASP 25 HB3 -0.12 -0.02 0.02 -0.04 2.70 2.54 1cnpA4 LYS 26 H -0.05 0.10 0.14 -0.55 8.42 8.05 1cnpA4 LYS 26 HA -0.19 0.13 0.34 -0.75 4.32 3.85 1cnpA4 LYS 26 HB2 0.09 0.01 0.11 -0.04 1.87 2.04 1cnpA4 LYS 26 HB3 0.01 0.03 0.12 -0.04 1.79 1.91 1cnpA4 LYS 26 HG2 0.03 0.02 0.03 -0.04 1.46 1.50 1cnpA4 LYS 26 HG3 0.00 -0.06 0.10 -0.04 1.46 1.47 1cnpA4 LYS 26 HD2 0.09 0.04 -0.36 -0.04 1.69 1.41 1cnpA4 LYS 26 HD3 0.07 0.01 -0.09 -0.04 1.68 1.63 1cnpA4 LYS 26 HE2 0.05 0.00 -0.04 -0.04 2.99 2.96 1cnpA4 LYS 26 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 1cnpA4 HIS 27 H 0.17 -0.03 -0.47 -0.55 8.41 7.53 1cnpA4 HIS 27 HA 0.08 0.02 0.21 -0.75 4.63 4.19 1cnpA4 HIS 27 HB2 0.04 0.01 -0.01 -0.04 3.26 3.26 1cnpA4 HIS 27 HB3 -0.01 -0.02 0.04 -0.04 3.20 3.17 1cnpA4 HIS 27 HD2 -0.19 0.16 -0.16 -0.04 6.97 6.74 1cnpA4 HIS 27 HE1 -0.02 -0.07 -0.03 -0.04 7.75 7.58 1cnpA4 THR 28 H -1.64 0.25 0.11 -0.55 8.28 6.45 1cnpA4 THR 28 HA 0.08 0.17 0.69 -0.75 4.39 4.57 1cnpA4 THR 28 HB -0.04 -0.05 -0.30 -0.04 4.32 3.90 1cnpA4 THR 28 HG23 0.10 0.01 -0.48 -0.04 1.22 0.81 1cnpA4 LEU 29 H -0.02 0.58 0.28 -0.55 8.37 8.66 1cnpA4 LEU 29 HA -0.08 0.22 0.75 -0.75 4.35 4.48 1cnpA4 LEU 29 HB2 0.03 -0.07 -0.02 -0.04 1.64 1.54 1cnpA4 LEU 29 HB3 -0.03 0.17 0.01 -0.04 1.64 1.75 1cnpA4 LEU 29 HG 0.03 0.05 0.17 -0.04 1.64 1.85 1cnpA4 LEU 29 HD13 -0.08 -0.06 -0.18 -0.04 0.93 0.57 1cnpA4 LEU 29 HD23 0.05 0.03 0.03 -0.04 0.89 0.96 1cnpA4 SER 30 H 0.00 0.26 0.04 -0.55 8.46 8.22 1cnpA4 SER 30 HA 0.02 -0.00 0.34 -0.75 4.49 4.08 1cnpA4 SER 30 HB2 0.04 0.07 0.21 -0.04 3.95 4.23 1cnpA4 SER 30 HB3 0.07 0.09 0.07 -0.04 3.93 4.12 1cnpA4 LYS 31 H -0.02 0.51 -0.38 -0.55 8.42 7.98 1cnpA4 LYS 31 HA -0.04 0.05 0.29 -0.75 4.32 3.87 1cnpA4 LYS 31 HB2 0.01 0.13 -0.06 -0.04 1.87 1.91 1cnpA4 LYS 31 HB3 0.01 -0.09 -0.35 -0.04 1.79 1.32 1cnpA4 LYS 31 HG2 0.02 0.05 -0.57 -0.04 1.46 0.92 1cnpA4 LYS 31 HG3 0.01 0.14 -0.07 -0.04 1.46 1.50 1cnpA4 LYS 31 HD2 0.01 0.08 -0.17 -0.04 1.69 1.57 1cnpA4 LYS 31 HD3 -0.00 -0.06 -0.36 -0.04 1.68 1.22 1cnpA4 LYS 31 HE2 0.02 0.00 -0.21 -0.04 2.99 2.75 1cnpA4 LYS 31 HE3 0.01 -0.12 -0.27 -0.04 2.99 2.57 1cnpA4 LYS 32 H -0.01 0.70 0.02 -0.55 8.42 8.57 1cnpA4 LYS 32 HA -0.02 0.12 0.40 -0.75 4.32 4.06 1cnpA4 LYS 32 HB2 -0.01 -0.05 0.10 -0.04 1.87 1.87 1cnpA4 LYS 32 HB3 -0.01 0.04 0.02 -0.04 1.79 1.79 1cnpA4 LYS 32 HG2 0.00 0.03 0.05 -0.04 1.46 1.49 1cnpA4 LYS 32 HG3 -0.00 0.02 0.06 -0.04 1.46 1.49 1cnpA4 LYS 32 HD2 0.01 0.03 0.07 -0.04 1.69 1.77 1cnpA4 LYS 32 HD3 0.00 0.11 0.19 -0.04 1.68 1.95 1cnpA4 LYS 32 HE2 0.01 -0.02 0.06 -0.04 2.99 3.00 1cnpA4 LYS 32 HE3 0.01 0.02 0.09 -0.04 2.99 3.08 1cnpA4 GLU 33 H -0.05 0.11 -0.27 -0.55 8.60 7.84 1cnpA4 GLU 33 HA -0.18 0.12 0.31 -0.75 4.29 3.78 1cnpA4 GLU 33 HB2 -0.09 -0.05 -0.11 -0.04 2.09 1.79 1cnpA4 GLU 33 HB3 -0.18 0.07 0.07 -0.04 1.99 1.91 1cnpA4 GLU 33 HG2 0.11 0.19 0.05 -0.04 2.34 2.65 1cnpA4 GLU 33 HG3 0.02 0.05 0.02 -0.04 2.34 2.40 1cnpA4 LEU 34 H -0.14 0.32 -0.81 -0.55 8.37 7.19 1cnpA4 LEU 34 HA -0.27 0.01 0.42 -0.75 4.35 3.75 1cnpA4 LEU 34 HB2 -0.14 -0.08 0.11 -0.04 1.64 1.49 1cnpA4 LEU 34 HB3 -0.12 0.12 0.04 -0.04 1.64 1.64 1cnpA4 LEU 34 HG -0.28 -0.04 0.04 -0.04 1.64 1.31 1cnpA4 LEU 34 HD13 -0.48 0.01 0.01 -0.04 0.93 0.43 1cnpA4 LEU 34 HD23 -0.69 -0.01 0.02 -0.04 0.89 0.18 1cnpA4 LYS 35 H -0.09 0.57 -0.16 -0.55 8.42 8.18 1cnpA4 LYS 35 HA -0.00 0.04 0.41 -0.75 4.32 4.01 1cnpA4 LYS 35 HB2 -0.03 0.13 0.09 -0.04 1.87 2.02 1cnpA4 LYS 35 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.81 1cnpA4 LYS 35 HG2 -0.00 0.03 0.05 -0.04 1.46 1.49 1cnpA4 LYS 35 HG3 0.00 -0.00 0.02 -0.04 1.46 1.43 1cnpA4 LYS 35 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1cnpA4 LYS 35 HD3 0.07 -0.03 -0.12 -0.04 1.68 1.56 1cnpA4 LYS 35 HE2 0.04 0.00 -0.08 -0.04 2.99 2.91 1cnpA4 LYS 35 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1cnpA4 GLU 36 H -0.22 0.29 -0.56 -0.55 8.60 7.56 1cnpA4 GLU 36 HA -0.05 0.14 0.75 -0.75 4.29 4.37 1cnpA4 GLU 36 HB2 -0.07 -0.01 0.02 -0.04 2.09 1.99 1cnpA4 GLU 36 HB3 -0.34 0.09 0.16 -0.04 1.99 1.86 1cnpA4 GLU 36 HG2 0.15 -0.01 -0.01 -0.04 2.34 2.43 1cnpA4 GLU 36 HG3 0.20 -0.01 -0.12 -0.04 2.34 2.37 1cnpA4 LEU 37 H -0.54 0.58 0.14 -0.55 8.37 8.01 1cnpA4 LEU 37 HA 0.08 -0.01 0.46 -0.75 4.35 4.12 1cnpA4 LEU 37 HB2 -0.64 0.04 0.12 -0.04 1.64 1.12 1cnpA4 LEU 37 HB3 -0.19 0.09 0.22 -0.04 1.64 1.71 1cnpA4 LEU 37 HG 0.28 0.02 0.01 -0.04 1.64 1.92 1cnpA4 LEU 37 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.88 1cnpA4 LEU 37 HD23 0.16 -0.02 -0.20 -0.04 0.89 0.78 1cnpA4 ILE 38 H -0.05 0.71 -0.08 -0.55 8.25 8.27 1cnpA4 ILE 38 HA 0.09 -0.02 0.22 -0.75 4.18 3.71 1cnpA4 ILE 38 HB 0.20 0.01 0.05 -0.04 1.89 2.10 1cnpA4 ILE 38 HG12 0.05 0.05 -0.26 -0.04 1.49 1.29 1cnpA4 ILE 38 HG13 0.16 -0.04 -0.03 -0.04 1.21 1.27 1cnpA4 ILE 38 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.84 1cnpA4 ILE 38 HD13 0.12 -0.00 -0.05 -0.04 0.88 0.90 1cnpA4 GLN 39 H -0.00 0.18 -0.51 -0.55 8.47 7.59 1cnpA4 GLN 39 HA -0.01 0.04 0.13 -0.75 4.36 3.76 1cnpA4 GLN 39 HB2 0.01 0.07 0.12 -0.04 2.15 2.30 1cnpA4 GLN 39 HB3 0.00 -0.02 -0.04 -0.04 2.02 1.92 1cnpA4 GLN 39 HG2 -0.00 0.13 0.07 -0.04 2.40 2.56 1cnpA4 GLN 39 HG3 -0.00 -0.03 0.06 -0.04 2.39 2.38 1cnpA4 GLN 39 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.89 1cnpA4 GLN 39 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 1cnpA4 LYS 40 H 0.03 0.30 -0.13 -0.55 8.42 8.07 1cnpA4 LYS 40 HA 0.01 0.17 0.66 -0.75 4.32 4.41 1cnpA4 LYS 40 HB2 0.08 -0.07 0.14 -0.04 1.87 1.97 1cnpA4 LYS 40 HB3 0.04 -0.00 0.04 -0.04 1.79 1.83 1cnpA4 LYS 40 HG2 0.03 0.02 -0.05 -0.04 1.46 1.41 1cnpA4 LYS 40 HG3 0.04 0.04 0.05 -0.04 1.46 1.55 1cnpA4 LYS 40 HD2 0.04 -0.01 -0.00 -0.04 1.69 1.68 1cnpA4 LYS 40 HD3 0.05 -0.02 0.00 -0.04 1.68 1.67 1cnpA4 LYS 40 HE2 0.09 -0.01 -0.00 -0.04 2.99 3.03 1cnpA4 LYS 40 HE3 0.10 -0.03 -0.02 -0.04 2.99 3.00 1cnpA4 GLU 41 H 0.10 0.15 0.14 -0.55 8.60 8.44 1cnpA4 GLU 41 HA 0.08 0.03 0.30 -0.75 4.29 3.96 1cnpA4 GLU 41 HB2 0.18 0.07 0.20 -0.04 2.09 2.50 1cnpA4 GLU 41 HB3 0.16 -0.03 0.06 -0.04 1.99 2.14 1cnpA4 GLU 41 HG2 0.17 -0.01 0.07 -0.04 2.34 2.53 1cnpA4 GLU 41 HG3 0.10 0.01 0.05 -0.04 2.34 2.45 1cnpA4 LEU 42 H 0.06 0.48 -0.17 -0.55 8.37 8.19 1cnpA4 LEU 42 HA 0.11 0.07 0.60 -0.75 4.35 4.39 1cnpA4 LEU 42 HB2 0.06 0.14 0.08 -0.04 1.64 1.88 1cnpA4 LEU 42 HB3 0.13 -0.08 0.15 -0.04 1.64 1.80 1cnpA4 LEU 42 HG 0.13 -0.04 -0.20 -0.04 1.64 1.49 1cnpA4 LEU 42 HD13 0.26 -0.02 -0.08 -0.04 0.93 1.05 1cnpA4 LEU 42 HD23 0.14 -0.02 -0.18 -0.04 0.89 0.79 1cnpA4 THR 43 H -0.04 0.46 -0.92 -0.55 8.28 7.22 1cnpA4 THR 43 HA -0.09 0.13 0.37 -0.75 4.39 4.05 1cnpA4 THR 43 HB -0.78 -0.02 -0.05 -0.04 4.32 3.44 1cnpA4 THR 43 HG23 -0.03 -0.04 -0.10 -0.04 1.22 1.00 1cnpA4 ILE 44 H -0.69 0.66 0.39 -0.55 8.25 8.06 1cnpA4 ILE 44 HA -0.29 -0.01 0.35 -0.75 4.18 3.47 1cnpA4 ILE 44 HB -0.09 0.17 0.16 -0.04 1.89 2.09 1cnpA4 ILE 44 HG12 -0.10 -0.07 -0.13 -0.04 1.49 1.14 1cnpA4 ILE 44 HG13 -0.11 0.21 -0.51 -0.04 1.21 0.76 1cnpA4 ILE 44 HG23 -0.06 -0.05 -0.31 -0.04 0.93 0.47 1cnpA4 ILE 44 HD13 -0.03 -0.03 -0.20 -0.04 0.88 0.57 1cnpA4 GLY 45 H -0.12 0.82 -0.17 -0.55 8.43 8.42 1cnpA4 GLY 45 HA2 -0.04 0.08 0.29 -0.51 4.01 3.83 1cnpA4 GLY 45 HA3 -0.04 -0.03 0.24 -0.51 4.01 3.67 1cnpA4 SER 46 H 0.01 0.18 0.28 -0.55 8.46 8.39 1cnpA4 SER 46 HA 0.00 0.05 0.48 -0.75 4.49 4.27 1cnpA4 SER 46 HB2 0.02 -0.01 0.09 -0.04 3.95 4.00 1cnpA4 SER 46 HB3 0.02 -0.01 0.16 -0.04 3.93 4.06 1cnpA4 LYS 47 H -0.01 0.63 -0.14 -0.55 8.42 8.35 1cnpA4 LYS 47 HA 0.00 0.03 0.35 -0.75 4.32 3.95 1cnpA4 LYS 47 HB2 -0.02 0.06 0.17 -0.04 1.87 2.05 1cnpA4 LYS 47 HB3 0.01 -0.13 0.18 -0.04 1.79 1.80 1cnpA4 LYS 47 HG2 0.07 0.08 0.22 -0.04 1.46 1.78 1cnpA4 LYS 47 HG3 0.09 0.00 0.09 -0.04 1.46 1.61 1cnpA4 LYS 47 HD2 0.03 -0.08 -0.07 -0.04 1.69 1.53 1cnpA4 LYS 47 HD3 0.06 0.15 0.20 -0.04 1.68 2.05 1cnpA4 LYS 47 HE2 0.01 -0.15 0.08 -0.04 2.99 2.89 1cnpA4 LYS 47 HE3 0.02 -0.01 0.08 -0.04 2.99 3.03 1cnpA4 LEU 48 H -0.01 0.62 -0.42 -0.55 8.37 8.02 1cnpA4 LEU 48 HA -0.02 0.09 0.21 -0.75 4.35 3.88 1cnpA4 LEU 48 HB2 -0.01 -0.04 0.16 -0.04 1.64 1.70 1cnpA4 LEU 48 HB3 -0.02 0.11 -0.01 -0.04 1.64 1.69 1cnpA4 LEU 48 HG -0.01 0.19 0.06 -0.04 1.64 1.84 1cnpA4 LEU 48 HD13 -0.00 -0.04 -0.00 -0.04 0.93 0.84 1cnpA4 LEU 48 HD23 -0.01 -0.02 0.05 -0.04 0.89 0.88 1cnpA4 GLN 49 H -0.01 0.61 -0.42 -0.55 8.47 8.10 1cnpA4 GLN 49 HA -0.01 0.04 0.38 -0.75 4.36 4.02 1cnpA4 GLN 49 HB2 -0.01 0.19 0.12 -0.04 2.15 2.42 1cnpA4 GLN 49 HB3 -0.01 -0.15 -0.11 -0.04 2.02 1.72 1cnpA4 GLN 49 HG2 -0.00 -0.05 -0.03 -0.04 2.40 2.28 1cnpA4 GLN 49 HG3 -0.01 0.09 -0.21 -0.04 2.39 2.22 1cnpA4 GLN 49 HE21 -0.00 0.04 0.08 -0.04 6.97 7.04 1cnpA4 GLN 49 HE22 -0.01 -0.04 0.04 -0.04 7.69 7.64 1cnpA4 ASP 50 H -0.01 0.06 -0.05 -0.55 8.40 7.86 1cnpA4 ASP 50 HA -0.00 0.02 0.32 -0.75 4.63 4.21 1cnpA4 ASP 50 HB2 -0.01 0.17 -0.08 -0.04 2.71 2.74 1cnpA4 ASP 50 HB3 -0.01 0.08 -0.01 -0.04 2.70 2.72 1cnpA4 ALA 51 H -0.01 0.12 0.16 -0.55 8.40 8.13 1cnpA4 ALA 51 HA -0.01 0.15 0.51 -0.75 4.34 4.24 1cnpA4 ALA 51 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 1cnpA4 GLU 52 H -0.01 0.24 0.20 -0.55 8.60 8.47 1cnpA4 GLU 52 HA -0.02 0.14 0.42 -0.75 4.29 4.08 1cnpA4 GLU 52 HB2 -0.01 -0.02 0.17 -0.04 2.09 2.19 1cnpA4 GLU 52 HB3 -0.02 0.05 0.05 -0.04 1.99 2.04 1cnpA4 GLU 52 HG2 -0.01 0.04 0.06 -0.04 2.34 2.39 1cnpA4 GLU 52 HG3 -0.01 0.05 0.06 -0.04 2.34 2.40 1cnpA4 ILE 53 H -0.02 0.11 -0.12 -0.55 8.25 7.67 1cnpA4 ILE 53 HA -0.03 0.09 0.44 -0.75 4.18 3.93 1cnpA4 ILE 53 HB -0.03 0.07 0.03 -0.04 1.89 1.91 1cnpA4 ILE 53 HG12 -0.02 -0.13 0.00 -0.04 1.49 1.30 1cnpA4 ILE 53 HG13 -0.03 0.07 -0.12 -0.04 1.21 1.08 1cnpA4 ILE 53 HG23 -0.02 0.02 0.04 -0.04 0.93 0.92 1cnpA4 ILE 53 HD13 -0.02 0.03 -0.01 -0.04 0.88 0.83 1cnpA4 VAL 54 H -0.03 0.32 -0.55 -0.55 8.24 7.43 1cnpA4 VAL 54 HA -0.07 0.04 0.47 -0.75 4.13 3.82 1cnpA4 VAL 54 HB -0.03 0.18 0.06 -0.04 2.12 2.29 1cnpA4 VAL 54 HG13 -0.04 0.01 -0.03 -0.04 0.97 0.87 1cnpA4 VAL 54 HG23 -0.02 -0.03 0.03 -0.04 0.95 0.89 1cnpA4 LYS 55 H -0.04 0.34 -0.05 -0.55 8.42 8.12 1cnpA4 LYS 55 HA -0.04 0.03 0.52 -0.75 4.32 4.08 1cnpA4 LYS 55 HB2 -0.02 0.07 0.17 -0.04 1.87 2.04 1cnpA4 LYS 55 HB3 -0.02 -0.03 0.03 -0.04 1.79 1.72 1cnpA4 LYS 55 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 1cnpA4 LYS 55 HG3 -0.02 0.01 0.02 -0.04 1.46 1.42 1cnpA4 LYS 55 HD2 -0.02 0.11 -0.20 -0.04 1.69 1.54 1cnpA4 LYS 55 HD3 -0.02 -0.12 -0.03 -0.04 1.68 1.48 1cnpA4 LYS 55 HE2 -0.01 -0.10 -0.01 -0.04 2.99 2.83 1cnpA4 LYS 55 HE3 -0.01 0.14 0.03 -0.04 2.99 3.10 1cnpA4 LEU 56 H -0.04 0.55 -0.24 -0.55 8.37 8.09 1cnpA4 LEU 56 HA -0.04 0.02 0.44 -0.75 4.35 4.01 1cnpA4 LEU 56 HB2 -0.04 0.05 0.15 -0.04 1.64 1.76 1cnpA4 LEU 56 HB3 -0.04 -0.01 -0.06 -0.04 1.64 1.48 1cnpA4 LEU 56 HG -0.02 -0.03 -0.03 -0.04 1.64 1.51 1cnpA4 LEU 56 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.84 1cnpA4 LEU 56 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.74 1cnpA4 MET 57 H -0.10 0.51 -0.08 -0.55 8.47 8.24 1cnpA4 MET 57 HA -0.19 0.00 0.45 -0.75 4.52 4.03 1cnpA4 MET 57 HB2 -0.19 0.08 0.18 -0.04 2.15 2.18 1cnpA4 MET 57 HB3 -0.29 -0.05 0.01 -0.04 2.03 1.66 1cnpA4 MET 57 HG2 -0.09 0.17 -0.00 -0.04 2.63 2.66 1cnpA4 MET 57 HG3 -0.11 -0.03 -0.04 -0.04 2.56 2.33 1cnpA4 MET 57 HE3 -0.07 -0.01 -0.11 -0.04 2.10 1.87 1cnpA4 ASP 58 H -0.22 0.71 -0.06 -0.55 8.40 8.28 1cnpA4 ASP 58 HA -0.66 -0.03 0.46 -0.75 4.63 3.65 1cnpA4 ASP 58 HB2 -0.08 -0.01 0.08 -0.04 2.71 2.66 1cnpA4 ASP 58 HB3 -0.07 0.14 0.20 -0.04 2.70 2.93 1cnpA4 ASP 59 H -0.06 0.77 -0.08 -0.55 8.40 8.48 1cnpA4 ASP 59 HA 0.06 -0.02 0.13 -0.75 4.63 4.05 1cnpA4 ASP 59 HB2 -0.00 0.12 0.11 -0.04 2.71 2.89 1cnpA4 ASP 59 HB3 -0.00 0.02 0.08 -0.04 2.70 2.76 1cnpA4 LEU 60 H -0.08 0.52 -0.90 -0.55 8.37 7.36 1cnpA4 LEU 60 HA 0.02 0.00 0.54 -0.75 4.35 4.17 1cnpA4 LEU 60 HB2 -0.07 0.08 0.18 -0.04 1.64 1.79 1cnpA4 LEU 60 HB3 -0.00 0.10 0.12 -0.04 1.64 1.82 1cnpA4 LEU 60 HG 0.09 -0.10 0.01 -0.04 1.64 1.60 1cnpA4 LEU 60 HD13 0.01 -0.02 0.08 -0.04 0.93 0.96 1cnpA4 LEU 60 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85 1cnpA4 ASP 61 H 0.29 0.63 -0.18 -0.55 8.40 8.59 1cnpA4 ASP 61 HA 0.14 -0.04 0.43 -0.75 4.63 4.40 1cnpA4 ASP 61 HB2 0.06 -0.10 0.02 -0.04 2.71 2.65 1cnpA4 ASP 61 HB3 0.25 0.10 0.09 -0.04 2.70 3.11 1cnpA4 ARG 62 H 0.07 0.54 -0.51 -0.55 8.46 8.01 1cnpA4 ARG 62 HA 0.03 -0.03 0.43 -0.75 4.34 4.02 1cnpA4 ARG 62 HB2 0.03 0.12 0.17 -0.04 1.90 2.17 1cnpA4 ARG 62 HB3 0.03 0.03 0.03 -0.04 1.80 1.84 1cnpA4 ARG 62 HG2 0.02 -0.01 -0.00 -0.04 1.67 1.64 1cnpA4 ARG 62 HG3 0.02 -0.05 0.08 -0.04 1.67 1.69 1cnpA4 ARG 62 HD2 0.02 0.01 0.03 -0.04 3.22 3.24 1cnpA4 ARG 62 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 1cnpA4 ASN 63 H 0.06 0.61 -0.39 -0.55 8.53 8.26 1cnpA4 ASN 63 HA 0.03 0.01 0.26 -0.75 4.76 4.31 1cnpA4 ASN 63 HB2 0.04 -0.04 0.04 -0.04 2.88 2.88 1cnpA4 ASN 63 HB3 0.05 0.11 0.16 -0.04 2.79 3.07 1cnpA4 ASN 63 HD21 0.09 0.54 0.16 -0.04 7.03 7.77 1cnpA4 ASN 63 HD22 0.06 -0.12 0.05 -0.04 7.74 7.68 1cnpA4 LYS 64 H 0.04 0.15 -0.05 -0.55 8.42 8.00 1cnpA4 LYS 64 HA 0.02 0.20 0.72 -0.75 4.32 4.51 1cnpA4 LYS 64 HB2 0.03 -0.01 0.18 -0.04 1.87 2.02 1cnpA4 LYS 64 HB3 0.03 0.01 0.08 -0.04 1.79 1.86 1cnpA4 LYS 64 HG2 0.04 0.16 0.03 -0.04 1.46 1.64 1cnpA4 LYS 64 HG3 0.04 -0.03 0.03 -0.04 1.46 1.46 1cnpA4 LYS 64 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.67 1cnpA4 LYS 64 HD3 0.04 -0.09 -0.04 -0.04 1.68 1.55 1cnpA4 LYS 64 HE2 0.05 0.01 0.07 -0.04 2.99 3.07 1cnpA4 LYS 64 HE3 0.04 -0.10 0.06 -0.04 2.99 2.95 1cnpA4 ASP 65 H 0.03 0.71 -0.33 -0.55 8.40 8.25 1cnpA4 ASP 65 HA 0.03 0.08 0.19 -0.75 4.63 4.17 1cnpA4 ASP 65 HB2 0.02 0.15 0.13 -0.04 2.71 2.97 1cnpA4 ASP 65 HB3 0.02 -0.03 0.11 -0.04 2.70 2.76 1cnpA4 GLN 66 H 0.03 0.28 -0.42 -0.55 8.47 7.81 1cnpA4 GLN 66 HA 0.02 -0.04 0.11 -0.75 4.36 3.70 1cnpA4 GLN 66 HB2 0.03 0.23 -0.04 -0.04 2.15 2.32 1cnpA4 GLN 66 HB3 0.03 0.01 -0.06 -0.04 2.02 1.97 1cnpA4 GLN 66 HG2 0.03 0.02 0.08 -0.04 2.40 2.49 1cnpA4 GLN 66 HG3 0.04 -0.27 0.14 -0.04 2.39 2.25 1cnpA4 GLN 66 HE21 0.02 0.62 0.43 -0.04 6.97 8.00 1cnpA4 GLN 66 HE22 0.01 -0.10 0.10 -0.04 7.69 7.66 1cnpA4 GLU 67 H 0.04 0.07 0.02 -0.55 8.60 8.18 1cnpA4 GLU 67 HA 0.01 -0.01 0.16 -0.75 4.29 3.70 1cnpA4 GLU 67 HB2 0.06 0.10 -0.17 -0.04 2.09 2.04 1cnpA4 GLU 67 HB3 0.08 -0.00 -0.04 -0.04 1.99 1.98 1cnpA4 GLU 67 HG2 0.07 -0.03 0.01 -0.04 2.34 2.34 1cnpA4 GLU 67 HG3 0.09 0.06 -0.05 -0.04 2.34 2.40 1cnpA4 VAL 68 H 0.02 0.50 0.25 -0.55 8.24 8.46 1cnpA4 VAL 68 HA 0.06 0.14 0.94 -0.75 4.13 4.51 1cnpA4 VAL 68 HB 0.02 -0.02 0.13 -0.04 2.12 2.21 1cnpA4 VAL 68 HG13 0.01 0.00 -0.04 -0.04 0.97 0.91 1cnpA4 VAL 68 HG23 -0.00 -0.01 0.09 -0.04 0.95 0.99 1cnpA4 ASN 69 H 0.09 0.13 0.24 -0.55 8.53 8.44 1cnpA4 ASN 69 HA 0.35 0.29 0.76 -0.75 4.76 5.40 1cnpA4 ASN 69 HB2 0.16 0.18 0.09 -0.04 2.88 3.27 1cnpA4 ASN 69 HB3 0.10 0.04 0.17 -0.04 2.79 3.05 1cnpA4 ASN 69 HD21 0.07 -0.02 0.02 -0.04 7.03 7.05 1cnpA4 ASN 69 HD22 0.08 0.06 0.06 -0.04 7.74 7.91 1cnpA4 PHE 70 H 0.11 0.29 0.20 -0.55 8.34 8.39 1cnpA4 PHE 70 HA -0.83 0.09 0.36 -0.75 4.62 3.49 1cnpA4 PHE 70 HB2 -0.71 0.12 0.17 -0.04 3.15 2.69 1cnpA4 PHE 70 HB3 -0.21 -0.03 0.14 -0.04 3.06 2.92 1cnpA4 PHE 70 HD2 -0.68 0.01 -0.08 -0.04 7.28 6.49 1cnpA4 PHE 70 HE2 -0.03 0.04 -0.23 -0.04 7.38 7.12 1cnpA4 PHE 70 HZ 0.00 0.02 -0.06 -0.04 7.32 7.24 1cnpA4 GLN 71 H 0.08 0.11 -0.11 -0.55 8.47 8.00 1cnpA4 GLN 71 HA -0.03 0.08 0.37 -0.75 4.36 4.03 1cnpA4 GLN 71 HB2 0.07 0.04 0.10 -0.04 2.15 2.32 1cnpA4 GLN 71 HB3 0.04 -0.04 0.07 -0.04 2.02 2.05 1cnpA4 GLN 71 HG2 0.01 0.01 0.03 -0.04 2.40 2.40 1cnpA4 GLN 71 HG3 0.03 0.04 0.00 -0.04 2.39 2.42 1cnpA4 GLN 71 HE21 0.03 -0.16 -0.06 -0.04 6.97 6.73 1cnpA4 GLN 71 HE22 0.02 0.05 -0.09 -0.04 7.69 7.63 1cnpA4 GLU 72 H 0.00 0.06 -0.20 -0.55 8.60 7.91 1cnpA4 GLU 72 HA 0.02 0.09 0.46 -0.75 4.29 4.11 1cnpA4 GLU 72 HB2 0.03 0.02 0.18 -0.04 2.09 2.28 1cnpA4 GLU 72 HB3 0.05 0.07 0.04 -0.04 1.99 2.11 1cnpA4 GLU 72 HG2 0.05 0.08 0.10 -0.04 2.34 2.53 1cnpA4 GLU 72 HG3 0.04 0.04 0.05 -0.04 2.34 2.43 1cnpA4 TYR 73 H -0.02 0.53 -0.03 -0.55 8.29 8.22 1cnpA4 TYR 73 HA -0.32 0.00 0.32 -0.75 4.56 3.81 1cnpA4 TYR 73 HB2 -0.15 -0.03 0.03 -0.04 3.06 2.86 1cnpA4 TYR 73 HB3 -0.42 0.07 0.09 -0.04 2.98 2.69 1cnpA4 TYR 73 HD2 -0.67 -0.01 -0.01 -0.04 7.15 6.41 1cnpA4 TYR 73 HE2 -0.15 -0.00 -0.08 -0.04 6.85 6.58 1cnpA4 ILE 74 H -0.48 0.74 -0.17 -0.55 8.25 7.79 1cnpA4 ILE 74 HA -0.87 0.04 0.46 -0.75 4.18 3.06 1cnpA4 ILE 74 HB -1.39 0.02 0.05 -0.04 1.89 0.52 1cnpA4 ILE 74 HG12 -0.19 -0.01 -0.03 -0.04 1.49 1.21 1cnpA4 ILE 74 HG13 -0.25 -0.01 -0.03 -0.04 1.21 0.88 1cnpA4 ILE 74 HG23 -0.27 0.02 -0.01 -0.04 0.93 0.62 1cnpA4 ILE 74 HD13 -0.30 -0.00 0.00 -0.04 0.88 0.54 1cnpA4 THR 75 H -0.18 0.57 -0.02 -0.55 8.28 8.10 1cnpA4 THR 75 HA -0.08 -0.01 0.50 -0.75 4.39 4.04 1cnpA4 THR 75 HB -0.01 0.16 0.26 -0.04 4.32 4.69 1cnpA4 THR 75 HG23 -0.02 -0.02 -0.05 -0.04 1.22 1.09 1cnpA4 PHE 76 H 0.05 0.61 -0.23 -0.55 8.34 8.22 1cnpA4 PHE 76 HA -0.09 0.00 0.38 -0.75 4.62 4.16 1cnpA4 PHE 76 HB2 -0.13 0.13 0.14 -0.04 3.15 3.26 1cnpA4 PHE 76 HB3 -0.18 0.04 0.16 -0.04 3.06 3.04 1cnpA4 PHE 76 HD2 -0.04 -0.00 -0.10 -0.04 7.28 7.10 1cnpA4 PHE 76 HE2 -0.01 -0.07 0.02 -0.04 7.38 7.28 1cnpA4 PHE 76 HZ -0.01 0.02 0.09 -0.04 7.32 7.38 1cnpA4 LEU 77 H -0.18 0.66 0.09 -0.55 8.37 8.39 1cnpA4 LEU 77 HA 0.00 -0.03 0.42 -0.75 4.35 4.00 1cnpA4 LEU 77 HB2 -0.57 0.10 0.23 -0.04 1.64 1.36 1cnpA4 LEU 77 HB3 -0.23 0.03 0.04 -0.04 1.64 1.44 1cnpA4 LEU 77 HG -0.13 -0.01 0.04 -0.04 1.64 1.50 1cnpA4 LEU 77 HD13 -0.18 -0.00 -0.01 -0.04 0.93 0.69 1cnpA4 LEU 77 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1cnpA4 GLY 78 H -0.13 0.69 -0.33 -0.55 8.43 8.11 1cnpA4 GLY 78 HA2 -0.08 -0.05 0.39 -0.51 4.01 3.76 1cnpA4 GLY 78 HA3 -0.08 0.05 0.33 -0.51 4.01 3.81 1cnpA4 ALA 79 H -0.06 0.71 0.07 -0.55 8.40 8.57 1cnpA4 ALA 79 HA -0.06 -0.01 0.39 -0.75 4.34 3.90 1cnpA4 ALA 79 HB3 -0.11 -0.00 0.12 -0.04 1.41 1.37 1cnpA4 LEU 80 H -0.04 0.74 0.02 -0.55 8.37 8.54 1cnpA4 LEU 80 HA 0.05 -0.04 0.34 -0.75 4.35 3.95 1cnpA4 LEU 80 HB2 0.13 0.10 0.07 -0.04 1.64 1.91 1cnpA4 LEU 80 HB3 0.33 0.03 0.03 -0.04 1.64 1.99 1cnpA4 LEU 80 HG 0.12 -0.01 -0.04 -0.04 1.64 1.67 1cnpA4 LEU 80 HD13 0.03 -0.00 0.00 -0.04 0.93 0.91 1cnpA4 LEU 80 HD23 -0.26 0.00 -0.06 -0.04 0.89 0.53 1cnpA4 ALA 81 H -0.05 0.77 -0.11 -0.55 8.40 8.46 1cnpA4 ALA 81 HA -0.81 -0.06 0.42 -0.75 4.34 3.13 1cnpA4 ALA 81 HB3 -0.19 0.02 0.14 -0.04 1.41 1.35 1cnpA4 MET 82 H -0.11 0.58 -0.10 -0.55 8.47 8.30 1cnpA4 MET 82 HA -0.09 -0.11 0.34 -0.75 4.52 3.90 1cnpA4 MET 82 HB2 -0.06 0.19 0.10 -0.04 2.15 2.33 1cnpA4 MET 82 HB3 -0.05 -0.07 -0.01 -0.04 2.03 1.86 1cnpA4 MET 82 HG2 -0.06 -0.07 -0.02 -0.04 2.63 2.44 1cnpA4 MET 82 HG3 -0.07 0.12 0.10 -0.04 2.56 2.67 1cnpA4 MET 82 HE3 -0.04 -0.01 -0.04 -0.04 2.10 1.97 1cnpA4 ILE 83 H -0.05 0.39 -0.49 -0.55 8.25 7.56 1cnpA4 ILE 83 HA -0.01 0.04 0.58 -0.75 4.18 4.04 1cnpA4 ILE 83 HB 0.03 0.13 0.15 -0.04 1.89 2.16 1cnpA4 ILE 83 HG12 -0.02 -0.08 -0.04 -0.04 1.49 1.30 1cnpA4 ILE 83 HG13 -0.03 0.07 -0.11 -0.04 1.21 1.10 1cnpA4 ILE 83 HG23 0.02 -0.04 -0.06 -0.04 0.93 0.80 1cnpA4 ILE 83 HD13 -0.05 -0.05 -0.17 -0.04 0.88 0.57 1cnpA4 TYR 84 H 0.08 0.70 0.22 -0.55 8.29 8.74 1cnpA4 TYR 84 HA -0.01 0.10 0.97 -0.75 4.56 4.86 1cnpA4 TYR 84 HB2 -0.00 -0.01 0.14 -0.04 3.06 3.15 1cnpA4 TYR 84 HB3 -0.01 -0.02 0.14 -0.04 2.98 3.05 1cnpA4 TYR 84 HD2 -0.00 -0.04 -0.16 -0.04 7.15 6.90 1cnpA4 TYR 84 HE2 0.01 -0.06 -0.06 -0.04 6.85 6.70 1cnpA4 ASN 85 H -0.45 0.53 0.20 -0.55 8.53 8.26 1cnpA4 ASN 85 HA -0.05 0.06 0.31 -0.75 4.76 4.33 1cnpA4 ASN 85 HB2 -0.76 -0.05 0.14 -0.04 2.88 2.18 1cnpA4 ASN 85 HB3 -0.34 0.06 0.13 -0.04 2.79 2.61 1cnpA4 ASN 85 HD21 -0.01 0.01 -0.00 -0.04 7.03 6.99 1cnpA4 ASN 85 HD22 -0.02 -0.03 -0.00 -0.04 7.74 7.65 1cnpA4 GLU 86 H -0.01 0.40 -0.92 -0.55 8.60 7.53 1cnpA4 GLU 86 HA -0.03 0.14 0.32 -0.75 4.29 3.96 1cnpA4 GLU 86 HB2 0.01 0.11 0.05 -0.04 2.09 2.22 1cnpA4 GLU 86 HB3 0.00 -0.05 0.14 -0.04 1.99 2.05 1cnpA4 GLU 86 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 1cnpA4 GLU 86 HG3 -0.01 -0.06 -0.01 -0.04 2.34 2.22 1cnpA4 ALA 87 H -0.04 0.04 0.14 -0.55 8.40 7.99 1cnpA4 ALA 87 HA -0.02 -0.00 0.41 -0.75 4.34 3.97 1cnpA4 ALA 87 HB3 -0.03 0.04 0.00 -0.04 1.41 1.39 1cnpA4 LEU 88 H -0.06 0.30 0.12 -0.55 8.37 8.18 1cnpA4 LEU 88 HA -0.04 0.04 0.43 -0.75 4.35 4.03 1cnpA4 LEU 88 HB2 -0.07 0.02 0.05 -0.04 1.64 1.60 1cnpA4 LEU 88 HB3 -0.05 -0.00 0.02 -0.04 1.64 1.56 1cnpA4 LEU 88 HG -0.06 -0.01 0.03 -0.04 1.64 1.55 1cnpA4 LEU 88 HD13 -0.12 0.02 -0.06 -0.04 0.93 0.73 1cnpA4 LEU 88 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.69 1cnpA4 LYS 89 H -0.04 0.13 -0.22 -0.55 8.42 7.74 1cnpA4 LYS 89 HA -0.02 0.08 0.31 -0.75 4.32 3.93 1cnpA4 LYS 89 HB2 -0.02 0.07 0.01 -0.04 1.87 1.88 1cnpA4 LYS 89 HB3 -0.03 0.06 0.08 -0.04 1.79 1.87 1cnpA4 LYS 89 HG2 -0.04 -0.02 -0.11 -0.04 1.46 1.25 1cnpA4 LYS 89 HG3 -0.04 -0.04 0.07 -0.04 1.46 1.41 1cnpA4 LYS 89 HD2 -0.03 -0.04 -0.06 -0.04 1.69 1.53 1cnpA4 LYS 89 HD3 -0.03 -0.01 -0.09 -0.04 1.68 1.51 1cnpA4 LYS 89 HE2 -0.02 0.19 -0.27 -0.04 2.99 2.85 1cnpA4 LYS 89 HE3 -0.02 -0.07 -0.07 -0.04 2.99 2.79 1cnpA4 GLY 90 H -0.02 0.14 -0.03 -0.55 8.43 7.98 1cnpA4 GLY 90 HA2 -0.01 0.18 0.41 -0.51 4.01 4.07 1cnpA4 GLY 90 HA3 -0.01 0.06 0.14 -0.51 4.01 3.69