============================================================================= 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 6.486 3.378 -0.666 -99.200 -91.000 HIS 17 0.900 7.827 -1.220 1.553 -99.200 -91.000 TYR 19 0.840 15.085 -0.565 -5.709 -99.200 -91.000 HIS 27 0.900 5.271 3.316 6.816 -99.200 -91.000 PHE 70 1.000 2.261 3.777 -3.382 -99.200 -91.000 TYR 73 0.840 7.086 3.402 -6.316 -99.200 -91.000 PHE 76 1.000 8.978 8.877 -10.848 -99.200 -91.000 TYR 84 0.840 7.808 1.208 -18.478 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cnpA16 MET 1 HA 0.01 0.02 0.20 -0.75 4.52 3.99 1cnpA16 MET 1 HB2 0.00 -0.04 0.01 -0.04 2.15 2.08 1cnpA16 MET 1 HB3 0.01 0.04 -0.04 -0.04 2.03 2.00 1cnpA16 MET 1 HG2 0.00 0.01 0.04 -0.04 2.63 2.64 1cnpA16 MET 1 HG3 0.00 -0.03 0.04 -0.04 2.56 2.53 1cnpA16 MET 1 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1cnpA16 ALA 2 H 0.01 0.17 0.06 -0.55 8.40 8.10 1cnpA16 ALA 2 HA 0.01 0.12 0.53 -0.75 4.34 4.25 1cnpA16 ALA 2 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 1cnpA16 SER 3 H 0.01 0.12 0.05 -0.55 8.46 8.09 1cnpA16 SER 3 HA 0.01 0.20 0.60 -0.75 4.49 4.54 1cnpA16 SER 3 HB2 0.00 -0.20 0.03 -0.04 3.95 3.75 1cnpA16 SER 3 HB3 0.00 0.08 0.16 -0.04 3.93 4.13 1cnpA16 PRO 4 HA 0.01 0.14 0.34 -0.51 4.44 4.42 1cnpA16 PRO 4 HB2 0.01 -0.02 0.09 -0.04 2.28 2.31 1cnpA16 PRO 4 HB3 0.01 0.09 0.08 -0.04 2.02 2.15 1cnpA16 PRO 4 HG2 0.00 0.07 0.10 -0.04 2.03 2.16 1cnpA16 PRO 4 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 1cnpA16 PRO 4 HD2 0.00 0.06 0.22 -0.04 3.68 3.93 1cnpA16 PRO 4 HD3 0.01 0.19 0.24 -0.04 3.65 4.05 1cnpA16 LEU 5 H 0.01 0.13 -0.17 -0.55 8.37 7.79 1cnpA16 LEU 5 HA 0.01 0.09 0.38 -0.75 4.35 4.07 1cnpA16 LEU 5 HB2 0.00 -0.10 0.07 -0.04 1.64 1.57 1cnpA16 LEU 5 HB3 -0.00 0.07 0.00 -0.04 1.64 1.67 1cnpA16 LEU 5 HG 0.00 -0.04 0.07 -0.04 1.64 1.63 1cnpA16 LEU 5 HD13 -0.00 0.02 0.01 -0.04 0.93 0.92 1cnpA16 LEU 5 HD23 0.00 0.02 0.00 -0.04 0.89 0.87 1cnpA16 ASP 6 H 0.01 0.05 -0.18 -0.55 8.40 7.72 1cnpA16 ASP 6 HA 0.01 0.03 0.25 -0.75 4.63 4.17 1cnpA16 ASP 6 HB2 0.01 0.06 -0.16 -0.04 2.71 2.57 1cnpA16 ASP 6 HB3 0.01 0.15 -0.13 -0.04 2.70 2.68 1cnpA16 GLN 7 H 0.01 0.66 -0.32 -0.55 8.47 8.28 1cnpA16 GLN 7 HA 0.02 0.03 0.32 -0.75 4.36 3.97 1cnpA16 GLN 7 HB2 0.01 0.08 -0.07 -0.04 2.15 2.13 1cnpA16 GLN 7 HB3 0.02 0.04 0.04 -0.04 2.02 2.07 1cnpA16 GLN 7 HG2 0.02 -0.03 0.02 -0.04 2.40 2.37 1cnpA16 GLN 7 HG3 0.02 0.03 -0.03 -0.04 2.39 2.36 1cnpA16 GLN 7 HE21 0.02 0.01 -0.04 -0.04 6.97 6.92 1cnpA16 GLN 7 HE22 0.02 -0.00 -0.06 -0.04 7.69 7.61 1cnpA16 ALA 8 H 0.02 0.66 -0.08 -0.55 8.40 8.45 1cnpA16 ALA 8 HA 0.04 0.01 0.40 -0.75 4.34 4.03 1cnpA16 ALA 8 HB3 0.03 0.00 0.11 -0.04 1.41 1.51 1cnpA16 ILE 9 H 0.02 0.74 0.01 -0.55 8.25 8.47 1cnpA16 ILE 9 HA 0.01 -0.04 0.38 -0.75 4.18 3.77 1cnpA16 ILE 9 HB 0.00 0.09 0.09 -0.04 1.89 2.03 1cnpA16 ILE 9 HG12 -0.03 -0.04 0.01 -0.04 1.49 1.38 1cnpA16 ILE 9 HG13 -0.00 0.07 0.07 -0.04 1.21 1.30 1cnpA16 ILE 9 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.74 1cnpA16 ILE 9 HD13 -0.01 -0.03 -0.15 -0.04 0.88 0.64 1cnpA16 GLY 10 H 0.02 0.69 -0.12 -0.55 8.43 8.49 1cnpA16 GLY 10 HA2 0.04 -0.04 0.32 -0.51 4.01 3.82 1cnpA16 GLY 10 HA3 0.03 0.11 0.30 -0.51 4.01 3.95 1cnpA16 LEU 11 H 0.05 0.70 -0.10 -0.55 8.37 8.48 1cnpA16 LEU 11 HA 0.06 -0.00 0.34 -0.75 4.35 4.00 1cnpA16 LEU 11 HB2 0.04 0.03 0.14 -0.04 1.64 1.81 1cnpA16 LEU 11 HB3 0.06 0.04 0.23 -0.04 1.64 1.92 1cnpA16 LEU 11 HG 0.07 -0.02 -0.19 -0.04 1.64 1.45 1cnpA16 LEU 11 HD13 0.05 -0.01 0.01 -0.04 0.93 0.94 1cnpA16 LEU 11 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.85 1cnpA16 LEU 12 H 0.10 0.72 0.05 -0.55 8.37 8.70 1cnpA16 LEU 12 HA 0.19 0.00 0.27 -0.75 4.35 4.06 1cnpA16 LEU 12 HB2 0.26 0.06 0.11 -0.04 1.64 2.02 1cnpA16 LEU 12 HB3 0.41 -0.09 0.02 -0.04 1.64 1.94 1cnpA16 LEU 12 HG 0.10 0.14 0.12 -0.04 1.64 1.97 1cnpA16 LEU 12 HD13 0.14 -0.03 -0.04 -0.04 0.93 0.96 1cnpA16 LEU 12 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 1cnpA16 ILE 13 H 0.10 0.71 -0.04 -0.55 8.25 8.47 1cnpA16 ILE 13 HA 0.09 -0.06 0.48 -0.75 4.18 3.93 1cnpA16 ILE 13 HB 0.05 0.15 0.04 -0.04 1.89 2.09 1cnpA16 ILE 13 HG12 -0.23 -0.09 0.00 -0.04 1.49 1.13 1cnpA16 ILE 13 HG13 -0.08 0.07 0.10 -0.04 1.21 1.25 1cnpA16 ILE 13 HG23 0.11 -0.02 -0.12 -0.04 0.93 0.86 1cnpA16 ILE 13 HD13 -0.08 -0.02 -0.04 -0.04 0.88 0.69 1cnpA16 GLY 14 H 0.10 0.59 -0.19 -0.55 8.43 8.37 1cnpA16 GLY 14 HA2 0.15 -0.06 0.35 -0.51 4.01 3.95 1cnpA16 GLY 14 HA3 0.09 0.10 0.34 -0.51 4.01 4.04 1cnpA16 ILE 15 H 0.13 0.64 -0.08 -0.55 8.25 8.40 1cnpA16 ILE 15 HA 0.11 0.01 0.38 -0.75 4.18 3.94 1cnpA16 ILE 15 HB 0.23 0.04 0.10 -0.04 1.89 2.22 1cnpA16 ILE 15 HG12 0.10 0.19 0.08 -0.04 1.49 1.82 1cnpA16 ILE 15 HG13 0.11 -0.05 -0.01 -0.04 1.21 1.21 1cnpA16 ILE 15 HG23 0.24 -0.02 -0.09 -0.04 0.93 1.02 1cnpA16 ILE 15 HD13 0.07 -0.01 -0.04 -0.04 0.88 0.86 1cnpA16 PHE 16 H 0.20 0.64 -0.12 -0.55 8.34 8.50 1cnpA16 PHE 16 HA -0.58 -0.07 0.23 -0.75 4.62 3.44 1cnpA16 PHE 16 HB2 0.04 0.07 0.12 -0.04 3.15 3.34 1cnpA16 PHE 16 HB3 -0.51 0.21 0.22 -0.04 3.06 2.93 1cnpA16 PHE 16 HD2 -0.51 0.01 -0.08 -0.04 7.28 6.67 1cnpA16 PHE 16 HE2 -0.06 -0.06 -0.13 -0.04 7.38 7.09 1cnpA16 PHE 16 HZ 0.09 0.07 -0.21 -0.04 7.32 7.22 1cnpA16 HIS 17 H -0.60 0.33 -0.02 -0.55 8.41 7.57 1cnpA16 HIS 17 HA -0.26 -0.02 0.53 -0.75 4.63 4.12 1cnpA16 HIS 17 HB2 -0.30 -0.01 0.31 -0.04 3.26 3.23 1cnpA16 HIS 17 HB3 -0.88 0.08 0.10 -0.04 3.20 2.46 1cnpA16 HIS 17 HD2 -0.19 0.09 -0.12 -0.04 6.97 6.71 1cnpA16 HIS 17 HE1 0.05 0.01 -0.18 -0.04 7.75 7.59 1cnpA16 LYS 18 H 0.12 0.71 -0.39 -0.55 8.42 8.30 1cnpA16 LYS 18 HA 0.00 -0.04 0.21 -0.75 4.32 3.74 1cnpA16 LYS 18 HB2 0.02 0.14 0.12 -0.04 1.87 2.11 1cnpA16 LYS 18 HB3 -0.09 0.08 0.07 -0.04 1.79 1.81 1cnpA16 LYS 18 HG2 -0.18 -0.01 -0.06 -0.04 1.46 1.16 1cnpA16 LYS 18 HG3 -0.45 -0.02 -0.27 -0.04 1.46 0.68 1cnpA16 LYS 18 HD2 -0.05 0.02 -0.03 -0.04 1.69 1.59 1cnpA16 LYS 18 HD3 -0.10 -0.03 -0.04 -0.04 1.68 1.47 1cnpA16 LYS 18 HE2 -0.08 -0.07 -0.30 -0.04 2.99 2.50 1cnpA16 LYS 18 HE3 -0.07 -0.09 0.00 -0.04 2.99 2.79 1cnpA16 TYR 19 H 0.15 0.16 -0.42 -0.55 8.29 7.64 1cnpA16 TYR 19 HA 0.01 0.15 0.42 -0.75 4.56 4.39 1cnpA16 TYR 19 HB2 0.01 -0.04 0.02 -0.04 3.06 3.01 1cnpA16 TYR 19 HB3 0.01 -0.03 0.21 -0.04 2.98 3.13 1cnpA16 TYR 19 HD2 0.04 0.02 -0.06 -0.04 7.15 7.11 1cnpA16 TYR 19 HE2 0.06 0.03 -0.10 -0.04 6.85 6.80 1cnpA16 SER 20 H -0.00 0.66 -0.53 -0.55 8.46 8.04 1cnpA16 SER 20 HA -0.01 -0.06 0.57 -0.75 4.49 4.23 1cnpA16 SER 20 HB2 -0.09 0.10 0.35 -0.04 3.95 4.27 1cnpA16 SER 20 HB3 -0.08 -0.14 0.26 -0.04 3.93 3.94 1cnpA16 GLY 21 H 0.00 0.50 -0.73 -0.55 8.43 7.66 1cnpA16 GLY 21 HA2 -0.02 -0.01 0.35 -0.51 4.01 3.82 1cnpA16 GLY 21 HA3 -0.02 -0.00 0.54 -0.51 4.01 4.02 1cnpA16 LYS 22 H -0.05 0.68 -0.14 -0.55 8.42 8.35 1cnpA16 LYS 22 HA -0.06 0.19 0.74 -0.75 4.32 4.43 1cnpA16 LYS 22 HB2 -0.04 -0.02 0.03 -0.04 1.87 1.79 1cnpA16 LYS 22 HB3 -0.06 -0.00 -0.06 -0.04 1.79 1.63 1cnpA16 LYS 22 HG2 -0.04 -0.04 0.12 -0.04 1.46 1.46 1cnpA16 LYS 22 HG3 -0.04 0.03 0.01 -0.04 1.46 1.43 1cnpA16 LYS 22 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1cnpA16 LYS 22 HD3 -0.04 0.00 -0.03 -0.04 1.68 1.58 1cnpA16 LYS 22 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1cnpA16 LYS 22 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.91 1cnpA16 GLU 23 H -0.05 0.12 0.05 -0.55 8.60 8.17 1cnpA16 GLU 23 HA -0.06 0.22 0.51 -0.75 4.29 4.20 1cnpA16 GLU 23 HB2 0.01 0.07 0.02 -0.04 2.09 2.15 1cnpA16 GLU 23 HB3 0.01 0.05 0.06 -0.04 1.99 2.08 1cnpA16 GLU 23 HG2 -0.04 -0.04 0.11 -0.04 2.34 2.34 1cnpA16 GLU 23 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 1cnpA16 GLY 24 H -0.15 0.74 -0.04 -0.55 8.43 8.43 1cnpA16 GLY 24 HA2 -0.16 0.01 0.52 -0.51 4.01 3.86 1cnpA16 GLY 24 HA3 -0.16 0.06 0.32 -0.51 4.01 3.72 1cnpA16 ASP 25 H -0.22 0.15 0.10 -0.55 8.40 7.88 1cnpA16 ASP 25 HA -0.93 0.16 0.31 -0.75 4.63 3.41 1cnpA16 ASP 25 HB2 -0.14 0.07 0.07 -0.04 2.71 2.67 1cnpA16 ASP 25 HB3 -0.03 -0.04 0.19 -0.04 2.70 2.78 1cnpA16 LYS 26 H -0.32 0.71 0.16 -0.55 8.42 8.41 1cnpA16 LYS 26 HA -0.44 0.05 0.77 -0.75 4.32 3.95 1cnpA16 LYS 26 HB2 -0.20 0.05 0.19 -0.04 1.87 1.88 1cnpA16 LYS 26 HB3 -0.19 -0.03 0.14 -0.04 1.79 1.67 1cnpA16 LYS 26 HG2 -0.17 -0.01 -0.03 -0.04 1.46 1.21 1cnpA16 LYS 26 HG3 -0.17 0.04 -0.09 -0.04 1.46 1.20 1cnpA16 LYS 26 HD2 -0.09 0.01 0.04 -0.04 1.69 1.61 1cnpA16 LYS 26 HD3 -0.09 -0.01 0.10 -0.04 1.68 1.63 1cnpA16 LYS 26 HE2 -0.10 -0.00 0.05 -0.04 2.99 2.90 1cnpA16 LYS 26 HE3 -0.06 -0.02 0.06 -0.04 2.99 2.93 1cnpA16 HIS 27 H -0.60 0.17 0.15 -0.55 8.41 7.58 1cnpA16 HIS 27 HA 0.08 0.15 0.48 -0.75 4.63 4.59 1cnpA16 HIS 27 HB2 0.06 -0.00 0.08 -0.04 3.26 3.36 1cnpA16 HIS 27 HB3 0.13 -0.03 0.14 -0.04 3.20 3.40 1cnpA16 HIS 27 HD2 0.11 0.03 -0.48 -0.04 6.97 6.58 1cnpA16 HIS 27 HE1 0.00 -0.02 0.04 -0.04 7.75 7.72 1cnpA16 THR 28 H -0.11 0.24 -0.35 -0.55 8.28 7.52 1cnpA16 THR 28 HA 0.20 0.16 0.54 -0.75 4.39 4.53 1cnpA16 THR 28 HB 0.06 0.01 -0.09 -0.04 4.32 4.26 1cnpA16 THR 28 HG23 0.11 -0.02 -0.20 -0.04 1.22 1.07 1cnpA16 LEU 29 H 0.08 0.58 0.17 -0.55 8.37 8.65 1cnpA16 LEU 29 HA -0.05 0.16 0.82 -0.75 4.35 4.53 1cnpA16 LEU 29 HB2 0.06 0.00 0.11 -0.04 1.64 1.76 1cnpA16 LEU 29 HB3 0.02 -0.14 -0.06 -0.04 1.64 1.42 1cnpA16 LEU 29 HG -0.03 0.02 -0.06 -0.04 1.64 1.54 1cnpA16 LEU 29 HD13 -0.12 0.05 -0.32 -0.04 0.93 0.50 1cnpA16 LEU 29 HD23 0.05 0.03 -0.17 -0.04 0.89 0.76 1cnpA16 SER 30 H -0.02 0.26 0.03 -0.55 8.46 8.18 1cnpA16 SER 30 HA 0.01 0.15 0.42 -0.75 4.49 4.31 1cnpA16 SER 30 HB2 -0.01 -0.00 0.22 -0.04 3.95 4.11 1cnpA16 SER 30 HB3 -0.01 0.08 0.14 -0.04 3.93 4.11 1cnpA16 LYS 31 H 0.02 0.63 0.02 -0.55 8.42 8.54 1cnpA16 LYS 31 HA 0.02 0.08 0.38 -0.75 4.32 4.05 1cnpA16 LYS 31 HB2 0.01 0.11 0.07 -0.04 1.87 2.02 1cnpA16 LYS 31 HB3 0.02 0.05 0.04 -0.04 1.79 1.85 1cnpA16 LYS 31 HG2 0.02 0.08 0.00 -0.04 1.46 1.52 1cnpA16 LYS 31 HG3 0.03 0.02 0.06 -0.04 1.46 1.53 1cnpA16 LYS 31 HD2 0.02 -0.24 -0.11 -0.04 1.69 1.32 1cnpA16 LYS 31 HD3 0.01 0.04 -0.10 -0.04 1.68 1.59 1cnpA16 LYS 31 HE2 0.02 0.03 0.04 -0.04 2.99 3.04 1cnpA16 LYS 31 HE3 0.03 -0.00 0.06 -0.04 2.99 3.03 1cnpA16 LYS 32 H 0.01 0.73 0.36 -0.55 8.42 8.97 1cnpA16 LYS 32 HA 0.01 0.08 0.34 -0.75 4.32 4.00 1cnpA16 LYS 32 HB2 0.01 -0.05 0.10 -0.04 1.87 1.89 1cnpA16 LYS 32 HB3 0.02 0.05 0.05 -0.04 1.79 1.87 1cnpA16 LYS 32 HG2 0.01 0.01 0.09 -0.04 1.46 1.53 1cnpA16 LYS 32 HG3 0.01 0.07 0.21 -0.04 1.46 1.71 1cnpA16 LYS 32 HD2 0.01 0.00 0.05 -0.04 1.69 1.70 1cnpA16 LYS 32 HD3 0.00 0.01 0.06 -0.04 1.68 1.71 1cnpA16 LYS 32 HE2 -0.00 -0.01 0.06 -0.04 2.99 3.00 1cnpA16 LYS 32 HE3 -0.00 0.01 0.10 -0.04 2.99 3.06 1cnpA16 GLU 33 H 0.02 0.12 -0.29 -0.55 8.60 7.90 1cnpA16 GLU 33 HA 0.09 0.24 0.35 -0.75 4.29 4.22 1cnpA16 GLU 33 HB2 0.02 -0.19 -0.10 -0.04 2.09 1.78 1cnpA16 GLU 33 HB3 0.10 0.05 -0.15 -0.04 1.99 1.94 1cnpA16 GLU 33 HG2 0.00 0.08 -0.16 -0.04 2.34 2.22 1cnpA16 GLU 33 HG3 0.03 0.18 -0.07 -0.04 2.34 2.44 1cnpA16 LEU 34 H 0.01 0.12 -0.55 -0.55 8.37 7.41 1cnpA16 LEU 34 HA -0.06 0.07 0.42 -0.75 4.35 4.02 1cnpA16 LEU 34 HB2 0.03 -0.08 0.05 -0.04 1.64 1.60 1cnpA16 LEU 34 HB3 0.03 0.12 0.09 -0.04 1.64 1.84 1cnpA16 LEU 34 HG 0.04 0.02 -0.09 -0.04 1.64 1.57 1cnpA16 LEU 34 HD13 0.05 -0.01 0.01 -0.04 0.93 0.93 1cnpA16 LEU 34 HD23 0.11 0.00 -0.02 -0.04 0.89 0.94 1cnpA16 LYS 35 H 0.00 0.60 -0.06 -0.55 8.42 8.41 1cnpA16 LYS 35 HA -0.01 0.01 0.39 -0.75 4.32 3.96 1cnpA16 LYS 35 HB2 0.01 -0.04 0.05 -0.04 1.87 1.84 1cnpA16 LYS 35 HB3 0.01 0.08 0.14 -0.04 1.79 1.98 1cnpA16 LYS 35 HG2 0.00 -0.01 -0.04 -0.04 1.46 1.37 1cnpA16 LYS 35 HG3 0.01 -0.03 -0.04 -0.04 1.46 1.36 1cnpA16 LYS 35 HD2 0.01 -0.05 -0.08 -0.04 1.69 1.54 1cnpA16 LYS 35 HD3 0.01 0.10 -0.28 -0.04 1.68 1.47 1cnpA16 LYS 35 HE2 0.01 0.01 -0.28 -0.04 2.99 2.69 1cnpA16 LYS 35 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.84 1cnpA16 GLU 36 H -0.01 0.58 -0.24 -0.55 8.60 8.39 1cnpA16 GLU 36 HA 0.02 0.03 0.38 -0.75 4.29 3.95 1cnpA16 GLU 36 HB2 0.07 0.02 0.08 -0.04 2.09 2.22 1cnpA16 GLU 36 HB3 0.18 0.08 0.12 -0.04 1.99 2.33 1cnpA16 GLU 36 HG2 0.14 -0.00 0.03 -0.04 2.34 2.47 1cnpA16 GLU 36 HG3 0.19 -0.00 0.01 -0.04 2.34 2.50 1cnpA16 LEU 37 H -0.28 0.48 -0.13 -0.55 8.37 7.89 1cnpA16 LEU 37 HA -1.34 0.05 0.43 -0.75 4.35 2.73 1cnpA16 LEU 37 HB2 -0.81 0.07 0.13 -0.04 1.64 1.00 1cnpA16 LEU 37 HB3 -0.28 0.03 0.23 -0.04 1.64 1.59 1cnpA16 LEU 37 HG -0.72 0.04 -0.04 -0.04 1.64 0.89 1cnpA16 LEU 37 HD13 0.08 -0.01 -0.05 -0.04 0.93 0.91 1cnpA16 LEU 37 HD23 -0.07 -0.04 -0.26 -0.04 0.89 0.48 1cnpA16 ILE 38 H -0.12 0.72 -0.02 -0.55 8.25 8.28 1cnpA16 ILE 38 HA -0.02 -0.14 0.09 -0.75 4.18 3.37 1cnpA16 ILE 38 HB 0.02 -0.08 0.15 -0.04 1.89 1.94 1cnpA16 ILE 38 HG12 -0.02 0.23 0.07 -0.04 1.49 1.73 1cnpA16 ILE 38 HG13 -0.00 0.02 -0.14 -0.04 1.21 1.04 1cnpA16 ILE 38 HG23 0.05 0.01 0.01 -0.04 0.93 0.96 1cnpA16 ILE 38 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.77 1cnpA16 GLN 39 H -0.05 0.53 -0.68 -0.55 8.47 7.71 1cnpA16 GLN 39 HA 0.00 0.08 0.80 -0.75 4.36 4.48 1cnpA16 GLN 39 HB2 0.02 0.09 0.19 -0.04 2.15 2.41 1cnpA16 GLN 39 HB3 0.02 -0.07 0.04 -0.04 2.02 1.97 1cnpA16 GLN 39 HG2 0.01 -0.08 -0.01 -0.04 2.40 2.27 1cnpA16 GLN 39 HG3 -0.01 0.19 -0.10 -0.04 2.39 2.43 1cnpA16 GLN 39 HE21 0.03 0.59 0.21 -0.04 6.97 7.76 1cnpA16 GLN 39 HE22 0.05 -0.12 0.06 -0.04 7.69 7.63 1cnpA16 LYS 40 H 0.02 0.39 0.11 -0.55 8.42 8.39 1cnpA16 LYS 40 HA 0.03 0.02 0.53 -0.75 4.32 4.15 1cnpA16 LYS 40 HB2 0.06 -0.00 0.18 -0.04 1.87 2.07 1cnpA16 LYS 40 HB3 0.05 -0.04 0.07 -0.04 1.79 1.83 1cnpA16 LYS 40 HG2 0.11 0.03 0.10 -0.04 1.46 1.66 1cnpA16 LYS 40 HG3 0.16 0.12 -0.04 -0.04 1.46 1.65 1cnpA16 LYS 40 HD2 0.10 -0.04 0.03 -0.04 1.69 1.74 1cnpA16 LYS 40 HD3 0.25 0.02 0.00 -0.04 1.68 1.91 1cnpA16 LYS 40 HE2 0.08 -0.04 0.05 -0.04 2.99 3.04 1cnpA16 LYS 40 HE3 0.08 -0.01 0.01 -0.04 2.99 3.03 1cnpA16 GLU 41 H 0.01 0.18 -0.90 -0.55 8.60 7.34 1cnpA16 GLU 41 HA 0.00 0.16 0.06 -0.75 4.29 3.76 1cnpA16 GLU 41 HB2 0.01 -0.02 -0.10 -0.04 2.09 1.94 1cnpA16 GLU 41 HB3 -0.03 0.13 -0.15 -0.04 1.99 1.89 1cnpA16 GLU 41 HG2 0.01 0.36 -0.37 -0.04 2.34 2.30 1cnpA16 GLU 41 HG3 0.02 -0.02 -0.11 -0.04 2.34 2.20 1cnpA16 LEU 42 H 0.04 -0.02 0.01 -0.55 8.37 7.85 1cnpA16 LEU 42 HA 0.06 0.22 0.52 -0.75 4.35 4.40 1cnpA16 LEU 42 HB2 0.15 -0.12 0.06 -0.04 1.64 1.69 1cnpA16 LEU 42 HB3 0.16 0.04 -0.07 -0.04 1.64 1.73 1cnpA16 LEU 42 HG 0.06 -0.04 -0.10 -0.04 1.64 1.51 1cnpA16 LEU 42 HD13 0.11 -0.01 -0.06 -0.04 0.93 0.93 1cnpA16 LEU 42 HD23 -0.03 0.04 -0.21 -0.04 0.89 0.65 1cnpA16 THR 43 H 0.08 -0.03 0.04 -0.55 8.28 7.83 1cnpA16 THR 43 HA 0.28 0.09 0.23 -0.75 4.39 4.24 1cnpA16 THR 43 HB 0.08 0.01 0.05 -0.04 4.32 4.41 1cnpA16 THR 43 HG23 0.08 0.01 0.03 -0.04 1.22 1.30 1cnpA16 ILE 44 H -0.01 -0.04 0.06 -0.55 8.25 7.72 1cnpA16 ILE 44 HA -0.13 0.33 0.85 -0.75 4.18 4.47 1cnpA16 ILE 44 HB 0.01 -0.05 -0.18 -0.04 1.89 1.63 1cnpA16 ILE 44 HG12 -0.03 0.16 0.02 -0.04 1.49 1.60 1cnpA16 ILE 44 HG13 0.00 -0.09 -0.08 -0.04 1.21 1.00 1cnpA16 ILE 44 HG23 -0.00 -0.05 -0.16 -0.04 0.93 0.68 1cnpA16 ILE 44 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.65 1cnpA16 GLY 45 H -0.02 0.10 0.13 -0.55 8.43 8.09 1cnpA16 GLY 45 HA2 -0.02 0.16 0.24 -0.51 4.01 3.89 1cnpA16 GLY 45 HA3 -0.02 0.14 0.44 -0.51 4.01 4.06 1cnpA16 SER 46 H -0.00 0.22 0.06 -0.55 8.46 8.19 1cnpA16 SER 46 HA 0.00 0.18 0.40 -0.75 4.49 4.32 1cnpA16 SER 46 HB2 0.00 0.01 0.16 -0.04 3.95 4.08 1cnpA16 SER 46 HB3 0.00 0.06 0.13 -0.04 3.93 4.09 1cnpA16 LYS 47 H 0.00 0.61 -0.05 -0.55 8.42 8.43 1cnpA16 LYS 47 HA 0.00 -0.06 0.26 -0.75 4.32 3.77 1cnpA16 LYS 47 HB2 0.00 0.06 0.18 -0.04 1.87 2.07 1cnpA16 LYS 47 HB3 0.00 -0.05 0.07 -0.04 1.79 1.78 1cnpA16 LYS 47 HG2 0.00 -0.04 -0.19 -0.04 1.46 1.20 1cnpA16 LYS 47 HG3 0.00 0.17 0.00 -0.04 1.46 1.59 1cnpA16 LYS 47 HD2 0.00 -0.10 0.01 -0.04 1.69 1.56 1cnpA16 LYS 47 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.63 1cnpA16 LYS 47 HE2 0.00 -0.07 0.03 -0.04 2.99 2.90 1cnpA16 LYS 47 HE3 0.00 0.05 0.03 -0.04 2.99 3.03 1cnpA16 LEU 48 H -0.00 -0.06 -0.53 -0.55 8.37 7.23 1cnpA16 LEU 48 HA -0.00 0.14 0.11 -0.75 4.35 3.84 1cnpA16 LEU 48 HB2 -0.00 -0.10 -0.03 -0.04 1.64 1.47 1cnpA16 LEU 48 HB3 -0.00 0.05 -0.03 -0.04 1.64 1.62 1cnpA16 LEU 48 HG -0.01 -0.14 -0.20 -0.04 1.64 1.24 1cnpA16 LEU 48 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.85 1cnpA16 LEU 48 HD23 -0.00 0.05 -0.07 -0.04 0.89 0.82 1cnpA16 GLN 49 H 0.00 -0.13 -0.30 -0.55 8.47 7.50 1cnpA16 GLN 49 HA 0.00 0.23 0.79 -0.75 4.36 4.63 1cnpA16 GLN 49 HB2 0.00 -0.03 0.04 -0.04 2.15 2.12 1cnpA16 GLN 49 HB3 0.00 0.08 0.08 -0.04 2.02 2.15 1cnpA16 GLN 49 HG2 0.00 0.06 -0.02 -0.04 2.40 2.41 1cnpA16 GLN 49 HG3 0.00 0.01 -0.14 -0.04 2.39 2.22 1cnpA16 GLN 49 HE21 0.01 0.08 -0.01 -0.04 6.97 7.01 1cnpA16 GLN 49 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 1cnpA16 ASP 50 H 0.01 0.00 -0.02 -0.55 8.40 7.84 1cnpA16 ASP 50 HA 0.01 0.21 0.57 -0.75 4.63 4.66 1cnpA16 ASP 50 HB2 0.01 0.13 0.07 -0.04 2.71 2.88 1cnpA16 ASP 50 HB3 0.02 0.06 0.11 -0.04 2.70 2.84 1cnpA16 ALA 51 H 0.01 -0.00 0.04 -0.55 8.40 7.91 1cnpA16 ALA 51 HA 0.02 -0.01 0.41 -0.75 4.34 4.01 1cnpA16 ALA 51 HB3 0.01 0.06 0.23 -0.04 1.41 1.66 1cnpA16 GLU 52 H 0.00 0.34 -0.23 -0.55 8.60 8.17 1cnpA16 GLU 52 HA -0.00 0.14 0.34 -0.75 4.29 4.02 1cnpA16 GLU 52 HB2 -0.00 0.07 -0.01 -0.04 2.09 2.11 1cnpA16 GLU 52 HB3 -0.00 0.10 0.08 -0.04 1.99 2.13 1cnpA16 GLU 52 HG2 0.00 -0.25 0.07 -0.04 2.34 2.12 1cnpA16 GLU 52 HG3 -0.00 0.10 0.01 -0.04 2.34 2.40 1cnpA16 ILE 53 H 0.00 -0.08 -0.16 -0.55 8.25 7.46 1cnpA16 ILE 53 HA -0.01 0.23 0.59 -0.75 4.18 4.24 1cnpA16 ILE 53 HB -0.00 -0.07 0.08 -0.04 1.89 1.87 1cnpA16 ILE 53 HG12 -0.00 -0.09 0.04 -0.04 1.49 1.40 1cnpA16 ILE 53 HG13 -0.00 0.08 0.01 -0.04 1.21 1.26 1cnpA16 ILE 53 HG23 -0.01 0.03 -0.04 -0.04 0.93 0.88 1cnpA16 ILE 53 HD13 -0.00 0.03 -0.09 -0.04 0.88 0.77 1cnpA16 VAL 54 H 0.00 -0.11 -0.07 -0.55 8.24 7.52 1cnpA16 VAL 54 HA -0.01 0.12 0.42 -0.75 4.13 3.91 1cnpA16 VAL 54 HB 0.03 -0.01 0.13 -0.04 2.12 2.22 1cnpA16 VAL 54 HG13 0.03 0.02 0.02 -0.04 0.97 1.00 1cnpA16 VAL 54 HG23 0.03 0.01 0.05 -0.04 0.95 1.00 1cnpA16 LYS 55 H -0.01 0.56 -0.34 -0.55 8.42 8.08 1cnpA16 LYS 55 HA -0.04 -0.12 0.42 -0.75 4.32 3.83 1cnpA16 LYS 55 HB2 -0.01 0.16 0.08 -0.04 1.87 2.06 1cnpA16 LYS 55 HB3 -0.02 0.03 -0.01 -0.04 1.79 1.74 1cnpA16 LYS 55 HG2 0.01 -0.07 0.04 -0.04 1.46 1.39 1cnpA16 LYS 55 HG3 0.00 0.02 -0.06 -0.04 1.46 1.37 1cnpA16 LYS 55 HD2 -0.01 0.09 0.01 -0.04 1.69 1.74 1cnpA16 LYS 55 HD3 -0.02 -0.15 0.05 -0.04 1.68 1.51 1cnpA16 LYS 55 HE2 0.03 -0.13 0.01 -0.04 2.99 2.87 1cnpA16 LYS 55 HE3 0.02 0.15 0.03 -0.04 2.99 3.15 1cnpA16 LEU 56 H -0.03 0.46 -0.41 -0.55 8.37 7.85 1cnpA16 LEU 56 HA -0.04 0.05 0.39 -0.75 4.35 3.99 1cnpA16 LEU 56 HB2 -0.02 -0.00 0.18 -0.04 1.64 1.75 1cnpA16 LEU 56 HB3 -0.03 0.06 0.09 -0.04 1.64 1.72 1cnpA16 LEU 56 HG -0.03 0.00 0.09 -0.04 1.64 1.67 1cnpA16 LEU 56 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 1cnpA16 LEU 56 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 1cnpA16 MET 57 H -0.05 0.38 -0.39 -0.55 8.47 7.87 1cnpA16 MET 57 HA -0.08 0.13 0.78 -0.75 4.52 4.59 1cnpA16 MET 57 HB2 -0.05 -0.01 0.07 -0.04 2.15 2.12 1cnpA16 MET 57 HB3 -0.06 0.05 0.21 -0.04 2.03 2.19 1cnpA16 MET 57 HG2 -0.08 -0.01 0.03 -0.04 2.63 2.54 1cnpA16 MET 57 HG3 -0.06 0.01 0.00 -0.04 2.56 2.47 1cnpA16 MET 57 HE3 -0.07 -0.01 -0.02 -0.04 2.10 1.96 1cnpA16 ASP 58 H -0.09 0.60 0.19 -0.55 8.40 8.55 1cnpA16 ASP 58 HA -0.31 -0.02 0.24 -0.75 4.63 3.79 1cnpA16 ASP 58 HB2 -0.03 0.00 0.02 -0.04 2.71 2.67 1cnpA16 ASP 58 HB3 -0.06 -0.00 0.06 -0.04 2.70 2.66 1cnpA16 ASP 59 H -0.14 0.55 -0.16 -0.55 8.40 8.10 1cnpA16 ASP 59 HA -0.20 0.02 0.34 -0.75 4.63 4.03 1cnpA16 ASP 59 HB2 -0.06 0.01 0.10 -0.04 2.71 2.72 1cnpA16 ASP 59 HB3 -0.06 0.05 0.08 -0.04 2.70 2.72 1cnpA16 LEU 60 H -0.26 0.47 -0.57 -0.55 8.37 7.46 1cnpA16 LEU 60 HA -0.09 0.16 0.71 -0.75 4.35 4.37 1cnpA16 LEU 60 HB2 -0.14 -0.06 0.20 -0.04 1.64 1.59 1cnpA16 LEU 60 HB3 -0.08 -0.06 0.02 -0.04 1.64 1.49 1cnpA16 LEU 60 HG -0.10 0.11 -0.09 -0.04 1.64 1.52 1cnpA16 LEU 60 HD13 -0.06 -0.03 0.12 -0.04 0.93 0.92 1cnpA16 LEU 60 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 1cnpA16 ASP 61 H -0.25 0.25 0.09 -0.55 8.40 7.94 1cnpA16 ASP 61 HA -0.04 0.03 0.39 -0.75 4.63 4.26 1cnpA16 ASP 61 HB2 -0.76 0.10 0.09 -0.04 2.71 2.09 1cnpA16 ASP 61 HB3 0.12 -0.00 0.10 -0.04 2.70 2.87 1cnpA16 ARG 62 H -0.33 0.17 -0.73 -0.55 8.46 7.01 1cnpA16 ARG 62 HA 0.27 -0.10 0.30 -0.75 4.34 4.06 1cnpA16 ARG 62 HB2 -0.07 0.01 -0.04 -0.04 1.90 1.75 1cnpA16 ARG 62 HB3 -0.03 0.29 -0.22 -0.04 1.80 1.79 1cnpA16 ARG 62 HG2 0.15 -0.07 0.00 -0.04 1.67 1.72 1cnpA16 ARG 62 HG3 0.25 -0.06 -0.03 -0.04 1.67 1.79 1cnpA16 ARG 62 HD2 0.07 -0.06 -0.03 -0.04 3.22 3.15 1cnpA16 ARG 62 HD3 0.04 -0.00 -0.01 -0.04 3.22 3.21 1cnpA16 ASN 63 H 0.05 0.47 -0.66 -0.55 8.53 7.84 1cnpA16 ASN 63 HA 0.02 0.09 0.47 -0.75 4.76 4.59 1cnpA16 ASN 63 HB2 0.02 0.09 0.13 -0.04 2.88 3.08 1cnpA16 ASN 63 HB3 0.05 -0.01 0.22 -0.04 2.79 3.01 1cnpA16 ASN 63 HD21 0.05 -0.03 0.07 -0.04 7.03 7.08 1cnpA16 ASN 63 HD22 0.04 0.04 0.03 -0.04 7.74 7.81 1cnpA16 LYS 64 H 0.08 0.05 -0.05 -0.55 8.42 7.94 1cnpA16 LYS 64 HA 0.07 0.02 0.13 -0.75 4.32 3.79 1cnpA16 LYS 64 HB2 0.07 -0.16 -0.20 -0.04 1.87 1.53 1cnpA16 LYS 64 HB3 0.09 -0.10 -0.13 -0.04 1.79 1.61 1cnpA16 LYS 64 HG2 0.07 -0.10 -0.13 -0.04 1.46 1.25 1cnpA16 LYS 64 HG3 0.05 0.45 -0.51 -0.04 1.46 1.42 1cnpA16 LYS 64 HD2 0.04 -0.12 -0.09 -0.04 1.69 1.48 1cnpA16 LYS 64 HD3 0.04 -0.08 -0.05 -0.04 1.68 1.54 1cnpA16 LYS 64 HE2 0.02 -0.07 -0.05 -0.04 2.99 2.85 1cnpA16 LYS 64 HE3 0.03 0.02 -0.05 -0.04 2.99 2.95 1cnpA16 ASP 65 H 0.04 -0.06 -0.54 -0.55 8.40 7.29 1cnpA16 ASP 65 HA 0.03 0.16 0.21 -0.75 4.63 4.27 1cnpA16 ASP 65 HB2 0.03 0.04 0.07 -0.04 2.71 2.81 1cnpA16 ASP 65 HB3 0.03 -0.13 0.10 -0.04 2.70 2.67 1cnpA16 GLN 66 H 0.04 -0.08 -0.17 -0.55 8.47 7.71 1cnpA16 GLN 66 HA 0.02 0.16 0.63 -0.75 4.36 4.42 1cnpA16 GLN 66 HB2 0.02 0.02 0.01 -0.04 2.15 2.17 1cnpA16 GLN 66 HB3 0.02 0.00 0.01 -0.04 2.02 2.01 1cnpA16 GLN 66 HG2 0.04 -0.09 0.07 -0.04 2.40 2.38 1cnpA16 GLN 66 HG3 0.04 0.02 -0.04 -0.04 2.39 2.37 1cnpA16 GLN 66 HE21 0.03 -0.03 -0.00 -0.04 6.97 6.93 1cnpA16 GLN 66 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 1cnpA16 GLU 67 H 0.05 0.03 -0.06 -0.55 8.60 8.07 1cnpA16 GLU 67 HA 0.04 0.20 0.32 -0.75 4.29 4.09 1cnpA16 GLU 67 HB2 0.03 0.16 -0.14 -0.04 2.09 2.10 1cnpA16 GLU 67 HB3 0.05 -0.05 -0.13 -0.04 1.99 1.82 1cnpA16 GLU 67 HG2 0.04 -0.02 -0.10 -0.04 2.34 2.22 1cnpA16 GLU 67 HG3 0.03 0.02 0.19 -0.04 2.34 2.54 1cnpA16 VAL 68 H 0.06 0.30 0.20 -0.55 8.24 8.25 1cnpA16 VAL 68 HA 0.10 -0.00 0.55 -0.75 4.13 4.02 1cnpA16 VAL 68 HB 0.08 -0.09 0.32 -0.04 2.12 2.40 1cnpA16 VAL 68 HG13 0.12 0.01 -0.07 -0.04 0.97 0.99 1cnpA16 VAL 68 HG23 0.07 0.01 0.12 -0.04 0.95 1.11 1cnpA16 ASN 69 H 0.11 0.13 0.31 -0.55 8.53 8.53 1cnpA16 ASN 69 HA 0.22 0.28 0.88 -0.75 4.76 5.39 1cnpA16 ASN 69 HB2 0.11 0.13 0.06 -0.04 2.88 3.15 1cnpA16 ASN 69 HB3 0.10 -0.08 0.14 -0.04 2.79 2.91 1cnpA16 ASN 69 HD21 0.08 0.05 0.04 -0.04 7.03 7.16 1cnpA16 ASN 69 HD22 0.09 0.09 0.05 -0.04 7.74 7.93 1cnpA16 PHE 70 H 0.20 0.31 0.17 -0.55 8.34 8.47 1cnpA16 PHE 70 HA -0.61 0.11 0.38 -0.75 4.62 3.74 1cnpA16 PHE 70 HB2 -1.20 0.12 0.12 -0.04 3.15 2.15 1cnpA16 PHE 70 HB3 -0.28 -0.05 0.12 -0.04 3.06 2.81 1cnpA16 PHE 70 HD2 -1.11 -0.00 -0.13 -0.04 7.28 6.00 1cnpA16 PHE 70 HE2 -0.13 0.07 -0.19 -0.04 7.38 7.09 1cnpA16 PHE 70 HZ -0.06 0.02 -0.08 -0.04 7.32 7.16 1cnpA16 GLN 71 H 0.15 0.10 -0.15 -0.55 8.47 8.03 1cnpA16 GLN 71 HA 0.04 0.10 0.28 -0.75 4.36 4.02 1cnpA16 GLN 71 HB2 0.11 0.02 0.09 -0.04 2.15 2.33 1cnpA16 GLN 71 HB3 0.07 -0.03 0.04 -0.04 2.02 2.06 1cnpA16 GLN 71 HG2 0.05 0.02 0.06 -0.04 2.40 2.49 1cnpA16 GLN 71 HG3 0.06 0.03 0.01 -0.04 2.39 2.45 1cnpA16 GLN 71 HE21 0.03 -0.01 -0.15 -0.04 6.97 6.79 1cnpA16 GLN 71 HE22 0.04 0.02 -0.09 -0.04 7.69 7.62 1cnpA16 GLU 72 H 0.06 0.13 -0.38 -0.55 8.60 7.86 1cnpA16 GLU 72 HA 0.10 0.11 0.57 -0.75 4.29 4.32 1cnpA16 GLU 72 HB2 0.13 0.02 0.24 -0.04 2.09 2.44 1cnpA16 GLU 72 HB3 0.21 0.19 0.12 -0.04 1.99 2.46 1cnpA16 GLU 72 HG2 0.09 0.10 0.13 -0.04 2.34 2.62 1cnpA16 GLU 72 HG3 0.08 -0.09 0.11 -0.04 2.34 2.40 1cnpA16 TYR 73 H 0.05 0.39 0.04 -0.55 8.29 8.22 1cnpA16 TYR 73 HA -0.85 -0.01 0.28 -0.75 4.56 3.24 1cnpA16 TYR 73 HB2 -0.20 -0.03 0.03 -0.04 3.06 2.81 1cnpA16 TYR 73 HB3 -0.29 0.05 0.15 -0.04 2.98 2.84 1cnpA16 TYR 73 HD2 -0.60 0.01 -0.01 -0.04 7.15 6.51 1cnpA16 TYR 73 HE2 -0.26 0.04 -0.07 -0.04 6.85 6.52 1cnpA16 ILE 74 H -0.32 0.70 -0.17 -0.55 8.25 7.91 1cnpA16 ILE 74 HA -0.71 0.03 0.31 -0.75 4.18 3.05 1cnpA16 ILE 74 HB -0.89 0.01 0.03 -0.04 1.89 1.00 1cnpA16 ILE 74 HG12 -0.20 -0.01 -0.03 -0.04 1.49 1.21 1cnpA16 ILE 74 HG13 -0.20 -0.02 -0.05 -0.04 1.21 0.91 1cnpA16 ILE 74 HG23 -0.20 0.02 -0.05 -0.04 0.93 0.65 1cnpA16 ILE 74 HD13 -0.29 -0.00 0.01 -0.04 0.88 0.56 1cnpA16 THR 75 H -0.11 0.55 -0.28 -0.55 8.28 7.89 1cnpA16 THR 75 HA -0.04 0.02 0.32 -0.75 4.39 3.93 1cnpA16 THR 75 HB 0.17 0.02 0.23 -0.04 4.32 4.69 1cnpA16 THR 75 HG23 0.02 -0.03 0.01 -0.04 1.22 1.18 1cnpA16 PHE 76 H 0.36 0.35 -0.08 -0.55 8.34 8.42 1cnpA16 PHE 76 HA -0.09 0.04 0.32 -0.75 4.62 4.14 1cnpA16 PHE 76 HB2 -0.06 -0.05 0.05 -0.04 3.15 3.04 1cnpA16 PHE 76 HB3 -0.06 -0.01 0.10 -0.04 3.06 3.06 1cnpA16 PHE 76 HD2 -0.05 -0.04 -0.04 -0.04 7.28 7.11 1cnpA16 PHE 76 HE2 -0.00 -0.06 -0.30 -0.04 7.38 6.98 1cnpA16 PHE 76 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.20 1cnpA16 LEU 77 H -0.21 0.34 -0.11 -0.55 8.37 7.84 1cnpA16 LEU 77 HA -0.05 0.01 0.42 -0.75 4.35 3.97 1cnpA16 LEU 77 HB2 -0.47 0.10 0.14 -0.04 1.64 1.38 1cnpA16 LEU 77 HB3 -0.24 0.02 -0.04 -0.04 1.64 1.33 1cnpA16 LEU 77 HG -0.37 -0.07 0.02 -0.04 1.64 1.19 1cnpA16 LEU 77 HD13 -0.93 0.01 -0.10 -0.04 0.93 -0.13 1cnpA16 LEU 77 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.82 1cnpA16 GLY 78 H -0.15 0.61 -0.24 -0.55 8.43 8.11 1cnpA16 GLY 78 HA2 -0.10 -0.03 0.35 -0.51 4.01 3.73 1cnpA16 GLY 78 HA3 -0.09 0.09 0.33 -0.51 4.01 3.84 1cnpA16 ALA 79 H -0.05 0.64 0.05 -0.55 8.40 8.50 1cnpA16 ALA 79 HA -0.07 0.00 0.44 -0.75 4.34 3.96 1cnpA16 ALA 79 HB3 -0.04 -0.00 0.14 -0.04 1.41 1.46 1cnpA16 LEU 80 H -0.13 0.73 -0.01 -0.55 8.37 8.41 1cnpA16 LEU 80 HA -0.24 -0.04 0.34 -0.75 4.35 3.65 1cnpA16 LEU 80 HB2 -0.34 0.14 0.09 -0.04 1.64 1.49 1cnpA16 LEU 80 HB3 -0.44 -0.05 0.07 -0.04 1.64 1.18 1cnpA16 LEU 80 HG -0.02 0.16 0.05 -0.04 1.64 1.79 1cnpA16 LEU 80 HD13 0.14 -0.03 -0.07 -0.04 0.93 0.93 1cnpA16 LEU 80 HD23 -0.04 -0.03 0.00 -0.04 0.89 0.78 1cnpA16 ALA 81 H -0.38 0.69 -0.17 -0.55 8.40 8.00 1cnpA16 ALA 81 HA -0.51 -0.03 0.45 -0.75 4.34 3.49 1cnpA16 ALA 81 HB3 -0.11 0.05 0.11 -0.04 1.41 1.43 1cnpA16 MET 82 H -0.17 0.50 -0.24 -0.55 8.47 8.02 1cnpA16 MET 82 HA -0.06 -0.03 0.42 -0.75 4.52 4.10 1cnpA16 MET 82 HB2 -0.08 0.14 0.14 -0.04 2.15 2.31 1cnpA16 MET 82 HB3 -0.05 -0.06 0.05 -0.04 2.03 1.93 1cnpA16 MET 82 HG2 -0.05 -0.06 0.07 -0.04 2.63 2.55 1cnpA16 MET 82 HG3 -0.08 0.15 0.15 -0.04 2.56 2.73 1cnpA16 MET 82 HE3 -0.03 -0.01 0.01 -0.04 2.10 2.02 1cnpA16 ILE 83 H -0.19 0.36 -0.31 -0.55 8.25 7.57 1cnpA16 ILE 83 HA -0.02 0.06 0.59 -0.75 4.18 4.05 1cnpA16 ILE 83 HB -0.08 0.06 0.20 -0.04 1.89 2.03 1cnpA16 ILE 83 HG12 -0.04 -0.01 -0.03 -0.04 1.49 1.37 1cnpA16 ILE 83 HG13 -0.10 0.10 0.04 -0.04 1.21 1.22 1cnpA16 ILE 83 HG23 0.02 -0.03 -0.06 -0.04 0.93 0.82 1cnpA16 ILE 83 HD13 -0.04 -0.03 -0.01 -0.04 0.88 0.75 1cnpA16 TYR 84 H -0.18 0.59 0.18 -0.55 8.29 8.33 1cnpA16 TYR 84 HA -0.00 0.07 0.47 -0.75 4.56 4.34 1cnpA16 TYR 84 HB2 -0.00 0.01 0.11 -0.04 3.06 3.14 1cnpA16 TYR 84 HB3 -0.00 -0.13 0.04 -0.04 2.98 2.85 1cnpA16 TYR 84 HD2 -0.00 -0.06 -0.13 -0.04 7.15 6.92 1cnpA16 TYR 84 HE2 -0.00 -0.14 -0.09 -0.04 6.85 6.58 1cnpA16 ASN 85 H 0.10 0.55 0.02 -0.55 8.53 8.65 1cnpA16 ASN 85 HA 0.19 0.05 0.38 -0.75 4.76 4.63 1cnpA16 ASN 85 HB2 0.14 -0.05 0.17 -0.04 2.88 3.10 1cnpA16 ASN 85 HB3 0.05 0.00 0.18 -0.04 2.79 2.98 1cnpA16 ASN 85 HD21 0.05 -0.04 -0.03 -0.04 7.03 6.98 1cnpA16 ASN 85 HD22 0.12 0.02 0.01 -0.04 7.74 7.84 1cnpA16 GLU 86 H 0.04 0.42 0.15 -0.55 8.60 8.66 1cnpA16 GLU 86 HA 0.03 0.18 0.34 -0.75 4.29 4.08 1cnpA16 GLU 86 HB2 0.03 0.25 -0.12 -0.04 2.09 2.21 1cnpA16 GLU 86 HB3 0.02 -0.27 0.01 -0.04 1.99 1.70 1cnpA16 GLU 86 HG2 0.02 0.07 0.18 -0.04 2.34 2.57 1cnpA16 GLU 86 HG3 0.02 0.13 0.11 -0.04 2.34 2.56 1cnpA16 ALA 87 H 0.01 0.07 0.08 -0.55 8.40 8.01 1cnpA16 ALA 87 HA 0.00 0.26 0.56 -0.75 4.34 4.41 1cnpA16 ALA 87 HB3 0.00 -0.00 0.13 -0.04 1.41 1.51 1cnpA16 LEU 88 H 0.00 0.64 -0.69 -0.55 8.37 7.77 1cnpA16 LEU 88 HA -0.00 0.02 0.16 -0.75 4.35 3.77 1cnpA16 LEU 88 HB2 -0.01 0.14 0.03 -0.04 1.64 1.77 1cnpA16 LEU 88 HB3 -0.01 -0.02 0.16 -0.04 1.64 1.74 1cnpA16 LEU 88 HG -0.02 0.10 0.05 -0.04 1.64 1.73 1cnpA16 LEU 88 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1cnpA16 LEU 88 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.79 1cnpA16 LYS 89 H 0.01 -0.12 -0.39 -0.55 8.42 7.36 1cnpA16 LYS 89 HA 0.01 -0.05 0.23 -0.75 4.32 3.75 1cnpA16 LYS 89 HB2 0.01 0.18 -0.08 -0.04 1.87 1.94 1cnpA16 LYS 89 HB3 0.01 -0.01 0.05 -0.04 1.79 1.80 1cnpA16 LYS 89 HG2 0.01 -0.07 -0.11 -0.04 1.46 1.25 1cnpA16 LYS 89 HG3 0.01 0.04 -0.16 -0.04 1.46 1.31 1cnpA16 LYS 89 HD2 0.01 0.02 -0.05 -0.04 1.69 1.64 1cnpA16 LYS 89 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 1cnpA16 LYS 89 HE2 0.01 0.01 -0.03 -0.04 2.99 2.95 1cnpA16 LYS 89 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1cnpA16 GLY 90 H 0.01 -0.09 -0.13 -0.55 8.43 7.67 1cnpA16 GLY 90 HA2 0.00 0.06 0.13 -0.51 4.01 3.69 1cnpA16 GLY 90 HA3 0.00 0.01 0.07 -0.51 4.01 3.59