============================================================================= 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 5.985 3.057 -0.601 -99.200 -91.000 HIS 17 0.900 5.588 0.098 2.949 -99.200 -91.000 TYR 19 0.840 14.656 1.112 -3.345 -99.200 -91.000 HIS 27 0.900 4.515 7.023 6.599 -99.200 -91.000 PHE 70 1.000 2.725 1.962 -3.919 -99.200 -91.000 TYR 73 0.840 6.705 3.477 -6.135 -99.200 -91.000 PHE 76 1.000 9.290 8.631 -10.845 -99.200 -91.000 TYR 84 0.840 6.517 1.365 -16.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cnpA20 MET 1 HA 0.00 -0.04 0.15 -0.75 4.52 3.88 1cnpA20 MET 1 HB2 0.01 -0.01 0.06 -0.04 2.15 2.16 1cnpA20 MET 1 HB3 0.01 -0.01 0.05 -0.04 2.03 2.04 1cnpA20 MET 1 HG2 0.01 -0.00 -0.02 -0.04 2.63 2.57 1cnpA20 MET 1 HG3 0.01 -0.01 0.01 -0.04 2.56 2.53 1cnpA20 MET 1 HE3 0.01 -0.00 -0.12 -0.04 2.10 1.95 1cnpA20 ALA 2 H 0.00 0.49 0.18 -0.55 8.40 8.53 1cnpA20 ALA 2 HA 0.00 0.06 0.42 -0.75 4.34 4.07 1cnpA20 ALA 2 HB3 0.00 0.01 -0.04 -0.04 1.41 1.34 1cnpA20 SER 3 H 0.00 0.08 0.14 -0.55 8.46 8.13 1cnpA20 SER 3 HA -0.00 0.20 0.38 -0.75 4.49 4.32 1cnpA20 SER 3 HB2 -0.00 -0.15 0.08 -0.04 3.95 3.83 1cnpA20 SER 3 HB3 -0.00 0.08 0.16 -0.04 3.93 4.13 1cnpA20 PRO 4 HA -0.01 0.13 0.37 -0.51 4.44 4.43 1cnpA20 PRO 4 HB2 -0.01 -0.04 0.14 -0.04 2.28 2.33 1cnpA20 PRO 4 HB3 -0.01 0.09 0.08 -0.04 2.02 2.14 1cnpA20 PRO 4 HG2 -0.01 0.07 0.11 -0.04 2.03 2.16 1cnpA20 PRO 4 HG3 -0.01 0.10 0.11 -0.04 2.03 2.19 1cnpA20 PRO 4 HD2 -0.00 0.08 0.23 -0.04 3.68 3.95 1cnpA20 PRO 4 HD3 -0.00 0.19 0.22 -0.04 3.65 4.02 1cnpA20 LEU 5 H -0.01 0.13 -0.07 -0.55 8.37 7.88 1cnpA20 LEU 5 HA -0.02 0.11 0.45 -0.75 4.35 4.14 1cnpA20 LEU 5 HB2 -0.01 -0.03 0.08 -0.04 1.64 1.64 1cnpA20 LEU 5 HB3 -0.01 0.04 0.02 -0.04 1.64 1.65 1cnpA20 LEU 5 HG -0.02 -0.06 0.03 -0.04 1.64 1.56 1cnpA20 LEU 5 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1cnpA20 LEU 5 HD23 -0.03 0.03 -0.08 -0.04 0.89 0.76 1cnpA20 ASP 6 H -0.00 0.02 -0.22 -0.55 8.40 7.64 1cnpA20 ASP 6 HA 0.00 0.06 0.35 -0.75 4.63 4.29 1cnpA20 ASP 6 HB2 0.00 0.13 -0.00 -0.04 2.71 2.80 1cnpA20 ASP 6 HB3 0.00 0.06 0.05 -0.04 2.70 2.77 1cnpA20 GLN 7 H 0.00 0.63 -0.26 -0.55 8.47 8.30 1cnpA20 GLN 7 HA 0.01 0.01 0.43 -0.75 4.36 4.06 1cnpA20 GLN 7 HB2 0.00 0.13 0.12 -0.04 2.15 2.35 1cnpA20 GLN 7 HB3 0.01 -0.05 -0.03 -0.04 2.02 1.91 1cnpA20 GLN 7 HG2 0.01 -0.05 -0.04 -0.04 2.40 2.28 1cnpA20 GLN 7 HG3 0.00 0.11 -0.19 -0.04 2.39 2.27 1cnpA20 GLN 7 HE21 0.00 0.57 0.05 -0.04 6.97 7.56 1cnpA20 GLN 7 HE22 0.00 -0.08 -0.00 -0.04 7.69 7.57 1cnpA20 ALA 8 H -0.00 0.66 -0.02 -0.55 8.40 8.49 1cnpA20 ALA 8 HA -0.01 -0.03 0.32 -0.75 4.34 3.87 1cnpA20 ALA 8 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 1cnpA20 ILE 9 H 0.01 0.69 -0.19 -0.55 8.25 8.21 1cnpA20 ILE 9 HA 0.04 -0.00 0.39 -0.75 4.18 3.85 1cnpA20 ILE 9 HB 0.02 0.22 0.16 -0.04 1.89 2.25 1cnpA20 ILE 9 HG12 0.01 -0.12 -0.04 -0.04 1.49 1.31 1cnpA20 ILE 9 HG13 0.01 0.09 0.03 -0.04 1.21 1.30 1cnpA20 ILE 9 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 1cnpA20 ILE 9 HD13 0.00 0.00 -0.06 -0.04 0.88 0.78 1cnpA20 GLY 10 H 0.03 0.40 -0.10 -0.55 8.43 8.22 1cnpA20 GLY 10 HA2 0.06 -0.02 0.39 -0.51 4.01 3.93 1cnpA20 GLY 10 HA3 0.04 0.07 0.33 -0.51 4.01 3.93 1cnpA20 LEU 11 H 0.04 0.71 -0.13 -0.55 8.37 8.44 1cnpA20 LEU 11 HA 0.05 -0.06 0.36 -0.75 4.35 3.94 1cnpA20 LEU 11 HB2 0.01 0.11 0.12 -0.04 1.64 1.84 1cnpA20 LEU 11 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.55 1cnpA20 LEU 11 HG 0.02 0.11 -0.07 -0.04 1.64 1.66 1cnpA20 LEU 11 HD13 0.00 -0.01 -0.14 -0.04 0.93 0.73 1cnpA20 LEU 11 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 1cnpA20 LEU 12 H 0.07 0.80 0.01 -0.55 8.37 8.70 1cnpA20 LEU 12 HA 0.14 -0.05 0.38 -0.75 4.35 4.06 1cnpA20 LEU 12 HB2 0.17 0.17 0.17 -0.04 1.64 2.11 1cnpA20 LEU 12 HB3 0.37 -0.07 -0.01 -0.04 1.64 1.90 1cnpA20 LEU 12 HG 0.06 0.09 0.01 -0.04 1.64 1.76 1cnpA20 LEU 12 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 1cnpA20 LEU 12 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.84 1cnpA20 ILE 13 H 0.19 0.45 -0.17 -0.55 8.25 8.17 1cnpA20 ILE 13 HA 0.42 -0.05 0.45 -0.75 4.18 4.25 1cnpA20 ILE 13 HB 0.15 0.16 0.18 -0.04 1.89 2.33 1cnpA20 ILE 13 HG12 0.08 -0.08 0.04 -0.04 1.49 1.49 1cnpA20 ILE 13 HG13 0.15 0.12 0.09 -0.04 1.21 1.53 1cnpA20 ILE 13 HG23 0.24 -0.02 -0.08 -0.04 0.93 1.03 1cnpA20 ILE 13 HD13 0.03 -0.02 -0.02 -0.04 0.88 0.83 1cnpA20 GLY 14 H 0.14 0.76 0.02 -0.55 8.43 8.80 1cnpA20 GLY 14 HA2 0.16 -0.01 0.36 -0.51 4.01 4.02 1cnpA20 GLY 14 HA3 0.10 0.04 0.33 -0.51 4.01 3.97 1cnpA20 ILE 15 H 0.05 0.79 0.04 -0.55 8.25 8.57 1cnpA20 ILE 15 HA -0.03 -0.04 0.37 -0.75 4.18 3.73 1cnpA20 ILE 15 HB -0.07 0.14 0.09 -0.04 1.89 2.01 1cnpA20 ILE 15 HG12 -0.10 -0.07 -0.00 -0.04 1.49 1.28 1cnpA20 ILE 15 HG13 -0.01 0.02 0.07 -0.04 1.21 1.25 1cnpA20 ILE 15 HG23 -0.74 -0.03 -0.15 -0.04 0.93 -0.03 1cnpA20 ILE 15 HD13 -0.05 -0.03 -0.18 -0.04 0.88 0.58 1cnpA20 PHE 16 H 0.02 0.73 -0.13 -0.55 8.34 8.41 1cnpA20 PHE 16 HA -0.40 -0.13 0.37 -0.75 4.62 3.71 1cnpA20 PHE 16 HB2 -0.50 -0.01 0.12 -0.04 3.15 2.71 1cnpA20 PHE 16 HB3 -0.05 0.17 0.26 -0.04 3.06 3.41 1cnpA20 PHE 16 HD2 -1.38 0.10 -0.04 -0.04 7.28 5.91 1cnpA20 PHE 16 HE2 -0.46 0.05 -0.16 -0.04 7.38 6.77 1cnpA20 PHE 16 HZ -0.04 -0.24 0.01 -0.04 7.32 7.01 1cnpA20 HIS 17 H 0.05 0.72 -0.06 -0.55 8.41 8.58 1cnpA20 HIS 17 HA -0.01 0.00 0.30 -0.75 4.63 4.16 1cnpA20 HIS 17 HB2 0.13 0.04 0.15 -0.04 3.26 3.54 1cnpA20 HIS 17 HB3 0.10 0.05 0.08 -0.04 3.20 3.38 1cnpA20 HIS 17 HD2 0.29 0.16 0.05 -0.04 6.97 7.43 1cnpA20 HIS 17 HE1 0.33 -0.18 0.07 -0.04 7.75 7.93 1cnpA20 LYS 18 H 0.07 0.71 -0.04 -0.55 8.42 8.61 1cnpA20 LYS 18 HA 0.06 0.07 0.43 -0.75 4.32 4.12 1cnpA20 LYS 18 HB2 0.10 -0.04 0.04 -0.04 1.87 1.92 1cnpA20 LYS 18 HB3 0.18 0.08 0.09 -0.04 1.79 2.09 1cnpA20 LYS 18 HG2 0.13 -0.06 -0.07 -0.04 1.46 1.42 1cnpA20 LYS 18 HG3 0.15 -0.03 -0.29 -0.04 1.46 1.25 1cnpA20 LYS 18 HD2 0.01 0.08 0.08 -0.04 1.69 1.83 1cnpA20 LYS 18 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 1cnpA20 LYS 18 HE2 -0.05 -0.00 0.00 -0.04 2.99 2.90 1cnpA20 LYS 18 HE3 -0.06 -0.04 -0.04 -0.04 2.99 2.81 1cnpA20 TYR 19 H 0.10 0.75 -0.16 -0.55 8.29 8.43 1cnpA20 TYR 19 HA -0.10 0.00 0.60 -0.75 4.56 4.30 1cnpA20 TYR 19 HB2 -0.27 0.17 -0.01 -0.04 3.06 2.91 1cnpA20 TYR 19 HB3 -0.16 -0.20 0.00 -0.04 2.98 2.58 1cnpA20 TYR 19 HD2 -0.05 0.01 -0.19 -0.04 7.15 6.89 1cnpA20 TYR 19 HE2 0.00 -0.04 -0.04 -0.04 6.85 6.73 1cnpA20 SER 20 H -0.25 0.53 -0.36 -0.55 8.46 7.83 1cnpA20 SER 20 HA -0.12 -0.17 0.71 -0.75 4.49 4.16 1cnpA20 SER 20 HB2 -0.04 0.27 -0.40 -0.04 3.95 3.73 1cnpA20 SER 20 HB3 -0.27 -0.28 -0.73 -0.04 3.93 2.61 1cnpA20 GLY 21 H -0.07 0.30 -0.42 -0.55 8.43 7.70 1cnpA20 GLY 21 HA2 -0.04 0.17 0.37 -0.51 4.01 4.00 1cnpA20 GLY 21 HA3 -0.06 -0.14 0.29 -0.51 4.01 3.58 1cnpA20 LYS 22 H -0.05 -0.10 -0.08 -0.55 8.42 7.63 1cnpA20 LYS 22 HA -0.03 -0.17 0.32 -0.75 4.32 3.69 1cnpA20 LYS 22 HB2 -0.04 -0.08 -0.04 -0.04 1.87 1.68 1cnpA20 LYS 22 HB3 -0.06 0.36 -0.15 -0.04 1.79 1.91 1cnpA20 LYS 22 HG2 -0.02 -0.14 0.01 -0.04 1.46 1.28 1cnpA20 LYS 22 HG3 -0.01 0.06 0.01 -0.04 1.46 1.47 1cnpA20 LYS 22 HD2 -0.09 0.14 -0.05 -0.04 1.69 1.65 1cnpA20 LYS 22 HD3 -0.04 -0.09 -0.30 -0.04 1.68 1.22 1cnpA20 LYS 22 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 1cnpA20 LYS 22 HE3 -0.02 -0.10 -0.01 -0.04 2.99 2.82 1cnpA20 GLU 23 H -0.03 -0.07 -0.00 -0.55 8.60 7.96 1cnpA20 GLU 23 HA -0.02 0.03 0.34 -0.75 4.29 3.88 1cnpA20 GLU 23 HB2 -0.02 -0.01 0.13 -0.04 2.09 2.15 1cnpA20 GLU 23 HB3 -0.02 0.00 0.12 -0.04 1.99 2.05 1cnpA20 GLU 23 HG2 -0.01 0.02 0.05 -0.04 2.34 2.35 1cnpA20 GLU 23 HG3 -0.02 -0.02 0.08 -0.04 2.34 2.34 1cnpA20 GLY 24 H -0.02 -0.09 0.03 -0.55 8.43 7.80 1cnpA20 GLY 24 HA2 -0.02 0.02 0.38 -0.51 4.01 3.88 1cnpA20 GLY 24 HA3 -0.02 -0.15 0.41 -0.51 4.01 3.74 1cnpA20 ASP 25 H -0.06 -0.09 0.13 -0.55 8.40 7.83 1cnpA20 ASP 25 HA -0.08 0.02 0.31 -0.75 4.63 4.12 1cnpA20 ASP 25 HB2 -0.08 -0.05 0.15 -0.04 2.71 2.68 1cnpA20 ASP 25 HB3 -0.32 0.04 0.07 -0.04 2.70 2.45 1cnpA20 LYS 26 H -0.13 -0.04 0.11 -0.55 8.42 7.81 1cnpA20 LYS 26 HA -0.01 0.50 0.80 -0.75 4.32 4.86 1cnpA20 LYS 26 HB2 0.04 -0.16 0.17 -0.04 1.87 1.88 1cnpA20 LYS 26 HB3 0.07 0.04 0.18 -0.04 1.79 2.05 1cnpA20 LYS 26 HG2 -0.02 0.07 -0.14 -0.04 1.46 1.33 1cnpA20 LYS 26 HG3 0.00 -0.16 0.03 -0.04 1.46 1.30 1cnpA20 LYS 26 HD2 -0.00 -0.06 0.04 -0.04 1.69 1.62 1cnpA20 LYS 26 HD3 0.02 -0.15 0.03 -0.04 1.68 1.53 1cnpA20 LYS 26 HE2 -0.01 -0.18 0.07 -0.04 2.99 2.82 1cnpA20 LYS 26 HE3 -0.00 0.14 0.07 -0.04 2.99 3.16 1cnpA20 HIS 27 H -0.29 0.39 -0.18 -0.55 8.41 7.79 1cnpA20 HIS 27 HA 0.42 0.14 0.48 -0.75 4.63 4.91 1cnpA20 HIS 27 HB2 0.24 -0.16 0.12 -0.04 3.26 3.43 1cnpA20 HIS 27 HB3 0.23 0.07 -0.01 -0.04 3.20 3.44 1cnpA20 HIS 27 HD2 0.08 0.02 -0.06 -0.04 6.97 6.96 1cnpA20 HIS 27 HE1 0.05 0.00 -0.08 -0.04 7.75 7.68 1cnpA20 THR 28 H 0.55 -0.00 0.03 -0.55 8.28 8.31 1cnpA20 THR 28 HA 0.28 -0.01 0.20 -0.75 4.39 4.10 1cnpA20 THR 28 HB 0.13 -0.06 -0.24 -0.04 4.32 4.11 1cnpA20 THR 28 HG23 0.19 -0.03 -0.11 -0.04 1.22 1.23 1cnpA20 LEU 29 H 0.03 0.62 0.09 -0.55 8.37 8.56 1cnpA20 LEU 29 HA -0.29 0.10 0.05 -0.75 4.35 3.45 1cnpA20 LEU 29 HB2 -0.49 -0.02 0.02 -0.04 1.64 1.11 1cnpA20 LEU 29 HB3 -0.13 -0.08 -0.02 -0.04 1.64 1.37 1cnpA20 LEU 29 HG -0.48 0.11 -0.19 -0.04 1.64 1.04 1cnpA20 LEU 29 HD13 -0.57 -0.02 -0.10 -0.04 0.93 0.20 1cnpA20 LEU 29 HD23 0.01 -0.00 -0.23 -0.04 0.89 0.63 1cnpA20 SER 30 H -0.09 0.60 0.27 -0.55 8.46 8.70 1cnpA20 SER 30 HA -0.03 0.09 0.60 -0.75 4.49 4.39 1cnpA20 SER 30 HB2 -0.06 0.09 0.38 -0.04 3.95 4.32 1cnpA20 SER 30 HB3 -0.04 -0.06 0.20 -0.04 3.93 3.99 1cnpA20 LYS 31 H -0.02 0.29 0.25 -0.55 8.42 8.39 1cnpA20 LYS 31 HA -0.01 0.05 0.28 -0.75 4.32 3.88 1cnpA20 LYS 31 HB2 -0.02 0.05 0.06 -0.04 1.87 1.92 1cnpA20 LYS 31 HB3 -0.02 0.14 0.15 -0.04 1.79 2.01 1cnpA20 LYS 31 HG2 -0.01 -0.20 0.12 -0.04 1.46 1.32 1cnpA20 LYS 31 HG3 -0.01 0.05 0.04 -0.04 1.46 1.50 1cnpA20 LYS 31 HD2 -0.01 0.12 -0.24 -0.04 1.69 1.52 1cnpA20 LYS 31 HD3 -0.01 -0.07 0.07 -0.04 1.68 1.63 1cnpA20 LYS 31 HE2 -0.01 -0.13 0.05 -0.04 2.99 2.85 1cnpA20 LYS 31 HE3 -0.01 0.00 0.06 -0.04 2.99 3.00 1cnpA20 LYS 32 H -0.02 0.05 -0.29 -0.55 8.42 7.60 1cnpA20 LYS 32 HA -0.00 0.14 0.64 -0.75 4.32 4.35 1cnpA20 LYS 32 HB2 -0.02 0.07 0.10 -0.04 1.87 1.98 1cnpA20 LYS 32 HB3 -0.03 -0.05 0.14 -0.04 1.79 1.80 1cnpA20 LYS 32 HG2 -0.05 -0.00 -0.14 -0.04 1.46 1.23 1cnpA20 LYS 32 HG3 -0.03 0.02 -0.07 -0.04 1.46 1.34 1cnpA20 LYS 32 HD2 -0.04 0.03 -0.01 -0.04 1.69 1.63 1cnpA20 LYS 32 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 1cnpA20 LYS 32 HE2 -0.03 0.04 0.02 -0.04 2.99 2.97 1cnpA20 LYS 32 HE3 -0.03 -0.01 0.04 -0.04 2.99 2.95 1cnpA20 GLU 33 H -0.05 0.09 -0.00 -0.55 8.60 8.09 1cnpA20 GLU 33 HA -0.12 0.03 0.40 -0.75 4.29 3.85 1cnpA20 GLU 33 HB2 -0.05 0.18 0.29 -0.04 2.09 2.48 1cnpA20 GLU 33 HB3 -0.28 -0.01 0.12 -0.04 1.99 1.79 1cnpA20 GLU 33 HG2 -0.21 0.13 0.20 -0.04 2.34 2.42 1cnpA20 GLU 33 HG3 -0.34 0.01 0.11 -0.04 2.34 2.08 1cnpA20 LEU 34 H 0.06 0.64 -0.28 -0.55 8.37 8.24 1cnpA20 LEU 34 HA 0.20 -0.03 0.30 -0.75 4.35 4.06 1cnpA20 LEU 34 HB2 0.05 0.03 -0.12 -0.04 1.64 1.56 1cnpA20 LEU 34 HB3 0.05 0.24 -0.01 -0.04 1.64 1.88 1cnpA20 LEU 34 HG 0.24 -0.08 -0.11 -0.04 1.64 1.65 1cnpA20 LEU 34 HD13 0.21 -0.01 -0.10 -0.04 0.93 1.00 1cnpA20 LEU 34 HD23 -0.16 0.01 -0.14 -0.04 0.89 0.56 1cnpA20 LYS 35 H 0.06 0.57 -0.31 -0.55 8.42 8.19 1cnpA20 LYS 35 HA 0.10 -0.02 0.31 -0.75 4.32 3.96 1cnpA20 LYS 35 HB2 0.04 0.04 0.16 -0.04 1.87 2.06 1cnpA20 LYS 35 HB3 0.03 0.10 0.14 -0.04 1.79 2.02 1cnpA20 LYS 35 HG2 0.03 0.00 0.03 -0.04 1.46 1.48 1cnpA20 LYS 35 HG3 0.04 -0.02 -0.06 -0.04 1.46 1.38 1cnpA20 LYS 35 HD2 0.07 -0.07 0.09 -0.04 1.69 1.74 1cnpA20 LYS 35 HD3 0.05 -0.02 0.03 -0.04 1.68 1.70 1cnpA20 LYS 35 HE2 0.03 0.00 0.05 -0.04 2.99 3.02 1cnpA20 LYS 35 HE3 0.04 -0.03 0.06 -0.04 2.99 3.01 1cnpA20 GLU 36 H 0.09 0.36 -0.25 -0.55 8.60 8.25 1cnpA20 GLU 36 HA 0.07 0.05 0.61 -0.75 4.29 4.27 1cnpA20 GLU 36 HB2 0.01 -0.01 0.12 -0.04 2.09 2.17 1cnpA20 GLU 36 HB3 0.11 0.14 0.19 -0.04 1.99 2.38 1cnpA20 GLU 36 HG2 0.14 -0.07 -0.12 -0.04 2.34 2.25 1cnpA20 GLU 36 HG3 0.05 -0.00 0.05 -0.04 2.34 2.39 1cnpA20 LEU 37 H 0.28 0.61 -0.04 -0.55 8.37 8.67 1cnpA20 LEU 37 HA 0.12 -0.09 0.25 -0.75 4.35 3.88 1cnpA20 LEU 37 HB2 0.30 0.09 0.03 -0.04 1.64 2.01 1cnpA20 LEU 37 HB3 0.17 0.06 0.07 -0.04 1.64 1.90 1cnpA20 LEU 37 HG -0.60 -0.03 -0.05 -0.04 1.64 0.92 1cnpA20 LEU 37 HD13 -0.08 0.00 -0.15 -0.04 0.93 0.66 1cnpA20 LEU 37 HD23 0.02 -0.03 -0.17 -0.04 0.89 0.66 1cnpA20 ILE 38 H 0.16 0.70 -0.10 -0.55 8.25 8.46 1cnpA20 ILE 38 HA -0.04 -0.01 0.30 -0.75 4.18 3.68 1cnpA20 ILE 38 HB 0.25 -0.02 0.01 -0.04 1.89 2.09 1cnpA20 ILE 38 HG12 -0.24 -0.00 -0.03 -0.04 1.49 1.18 1cnpA20 ILE 38 HG13 -0.03 -0.04 -0.07 -0.04 1.21 1.03 1cnpA20 ILE 38 HG23 0.17 0.03 -0.03 -0.04 0.93 1.06 1cnpA20 ILE 38 HD13 0.01 -0.00 -0.26 -0.04 0.88 0.58 1cnpA20 GLN 39 H 0.07 0.32 -0.32 -0.55 8.47 7.99 1cnpA20 GLN 39 HA 0.02 -0.02 0.39 -0.75 4.36 3.99 1cnpA20 GLN 39 HB2 0.05 0.12 0.22 -0.04 2.15 2.50 1cnpA20 GLN 39 HB3 0.03 -0.06 0.05 -0.04 2.02 1.99 1cnpA20 GLN 39 HG2 0.03 -0.08 0.05 -0.04 2.40 2.36 1cnpA20 GLN 39 HG3 0.05 0.06 0.10 -0.04 2.39 2.57 1cnpA20 GLN 39 HE21 0.05 0.54 0.05 -0.04 6.97 7.57 1cnpA20 GLN 39 HE22 0.03 -0.10 -0.03 -0.04 7.69 7.55 1cnpA20 LYS 40 H 0.05 0.60 -0.04 -0.55 8.42 8.48 1cnpA20 LYS 40 HA 0.02 0.12 0.84 -0.75 4.32 4.55 1cnpA20 LYS 40 HB2 0.04 -0.02 0.06 -0.04 1.87 1.91 1cnpA20 LYS 40 HB3 0.03 0.00 0.06 -0.04 1.79 1.84 1cnpA20 LYS 40 HG2 0.05 -0.00 0.07 -0.04 1.46 1.54 1cnpA20 LYS 40 HG3 0.10 0.01 -0.01 -0.04 1.46 1.52 1cnpA20 LYS 40 HD2 0.04 0.00 -0.00 -0.04 1.69 1.69 1cnpA20 LYS 40 HD3 0.05 -0.02 0.00 -0.04 1.68 1.68 1cnpA20 LYS 40 HE2 0.06 0.01 -0.01 -0.04 2.99 3.00 1cnpA20 LYS 40 HE3 0.05 0.00 -0.01 -0.04 2.99 2.99 1cnpA20 GLU 41 H 0.04 0.06 0.08 -0.55 8.60 8.24 1cnpA20 GLU 41 HA -0.02 0.01 0.21 -0.75 4.29 3.73 1cnpA20 GLU 41 HB2 -0.10 -0.03 0.14 -0.04 2.09 2.06 1cnpA20 GLU 41 HB3 -0.11 0.02 -0.06 -0.04 1.99 1.80 1cnpA20 GLU 41 HG2 -0.19 -0.01 -0.01 -0.04 2.34 2.09 1cnpA20 GLU 41 HG3 -0.03 0.02 0.01 -0.04 2.34 2.29 1cnpA20 LEU 42 H -0.04 0.66 -0.17 -0.55 8.37 8.28 1cnpA20 LEU 42 HA -0.12 0.03 0.37 -0.75 4.35 3.87 1cnpA20 LEU 42 HB2 -0.09 0.16 0.04 -0.04 1.64 1.70 1cnpA20 LEU 42 HB3 -0.07 -0.02 0.03 -0.04 1.64 1.54 1cnpA20 LEU 42 HG -0.09 -0.04 -0.30 -0.04 1.64 1.17 1cnpA20 LEU 42 HD13 -0.49 -0.02 -0.06 -0.04 0.93 0.32 1cnpA20 LEU 42 HD23 -0.30 -0.01 -0.10 -0.04 0.89 0.44 1cnpA20 THR 43 H -0.02 0.59 -0.43 -0.55 8.28 7.88 1cnpA20 THR 43 HA -0.00 0.01 0.31 -0.75 4.39 3.96 1cnpA20 THR 43 HB -0.09 0.10 -0.02 -0.04 4.32 4.27 1cnpA20 THR 43 HG23 -0.02 -0.04 0.01 -0.04 1.22 1.12 1cnpA20 ILE 44 H 0.02 0.26 -0.00 -0.55 8.25 7.97 1cnpA20 ILE 44 HA 0.06 0.07 0.58 -0.75 4.18 4.13 1cnpA20 ILE 44 HB -0.00 0.04 0.12 -0.04 1.89 2.00 1cnpA20 ILE 44 HG12 -0.02 0.23 0.04 -0.04 1.49 1.69 1cnpA20 ILE 44 HG13 -0.04 -0.07 -0.02 -0.04 1.21 1.03 1cnpA20 ILE 44 HG23 -0.04 -0.02 -0.08 -0.04 0.93 0.76 1cnpA20 ILE 44 HD13 -0.09 -0.01 -0.09 -0.04 0.88 0.65 1cnpA20 GLY 45 H 0.01 0.14 -0.00 -0.55 8.43 8.03 1cnpA20 GLY 45 HA2 0.01 0.04 0.35 -0.51 4.01 3.90 1cnpA20 GLY 45 HA3 0.01 0.01 0.39 -0.51 4.01 3.92 1cnpA20 SER 46 H 0.01 0.11 0.30 -0.55 8.46 8.33 1cnpA20 SER 46 HA -0.00 0.26 0.34 -0.75 4.49 4.33 1cnpA20 SER 46 HB2 0.00 -0.04 0.04 -0.04 3.95 3.91 1cnpA20 SER 46 HB3 -0.00 -0.03 0.16 -0.04 3.93 4.02 1cnpA20 LYS 47 H 0.01 0.64 0.31 -0.55 8.42 8.83 1cnpA20 LYS 47 HA 0.01 0.08 0.64 -0.75 4.32 4.29 1cnpA20 LYS 47 HB2 0.05 0.03 0.18 -0.04 1.87 2.09 1cnpA20 LYS 47 HB3 0.04 0.00 0.07 -0.04 1.79 1.86 1cnpA20 LYS 47 HG2 0.02 -0.01 0.05 -0.04 1.46 1.48 1cnpA20 LYS 47 HG3 0.02 -0.04 0.08 -0.04 1.46 1.48 1cnpA20 LYS 47 HD2 0.07 -0.01 0.02 -0.04 1.69 1.73 1cnpA20 LYS 47 HD3 0.09 -0.01 -0.31 -0.04 1.68 1.41 1cnpA20 LYS 47 HE2 0.03 0.01 0.07 -0.04 2.99 3.05 1cnpA20 LYS 47 HE3 0.02 -0.07 0.04 -0.04 2.99 2.94 1cnpA20 LEU 48 H -0.03 0.18 -0.01 -0.55 8.37 7.97 1cnpA20 LEU 48 HA -0.04 0.11 0.73 -0.75 4.35 4.40 1cnpA20 LEU 48 HB2 -0.11 0.04 0.08 -0.04 1.64 1.61 1cnpA20 LEU 48 HB3 -0.07 0.03 0.10 -0.04 1.64 1.65 1cnpA20 LEU 48 HG -0.04 -0.11 -0.33 -0.04 1.64 1.13 1cnpA20 LEU 48 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.79 1cnpA20 LEU 48 HD23 -0.08 -0.00 -0.09 -0.04 0.89 0.68 1cnpA20 GLN 49 H -0.02 0.16 0.01 -0.55 8.47 8.07 1cnpA20 GLN 49 HA -0.01 0.20 0.41 -0.75 4.36 4.20 1cnpA20 GLN 49 HB2 -0.01 -0.05 0.18 -0.04 2.15 2.23 1cnpA20 GLN 49 HB3 -0.01 -0.02 0.18 -0.04 2.02 2.12 1cnpA20 GLN 49 HG2 -0.01 0.11 -0.03 -0.04 2.40 2.44 1cnpA20 GLN 49 HG3 -0.01 0.07 0.01 -0.04 2.39 2.42 1cnpA20 GLN 49 HE21 -0.01 -0.01 0.04 -0.04 6.97 6.96 1cnpA20 GLN 49 HE22 -0.00 -0.03 0.04 -0.04 7.69 7.65 1cnpA20 ASP 50 H -0.02 0.80 -0.33 -0.55 8.40 8.30 1cnpA20 ASP 50 HA -0.01 0.10 0.34 -0.75 4.63 4.31 1cnpA20 ASP 50 HB2 -0.02 0.17 -0.12 -0.04 2.71 2.70 1cnpA20 ASP 50 HB3 -0.02 0.02 -0.09 -0.04 2.70 2.56 1cnpA20 ALA 51 H -0.01 -0.10 0.12 -0.55 8.40 7.86 1cnpA20 ALA 51 HA -0.01 0.13 0.47 -0.75 4.34 4.18 1cnpA20 ALA 51 HB3 -0.00 0.09 -0.00 -0.04 1.41 1.46 1cnpA20 GLU 52 H -0.00 0.19 0.17 -0.55 8.60 8.41 1cnpA20 GLU 52 HA 0.00 0.17 0.34 -0.75 4.29 4.05 1cnpA20 GLU 52 HB2 -0.00 -0.01 0.14 -0.04 2.09 2.17 1cnpA20 GLU 52 HB3 0.00 0.09 0.06 -0.04 1.99 2.10 1cnpA20 GLU 52 HG2 -0.00 -0.03 0.09 -0.04 2.34 2.36 1cnpA20 GLU 52 HG3 0.00 0.08 0.04 -0.04 2.34 2.41 1cnpA20 ILE 53 H -0.00 -0.01 -0.01 -0.55 8.25 7.68 1cnpA20 ILE 53 HA 0.01 0.21 0.72 -0.75 4.18 4.36 1cnpA20 ILE 53 HB 0.00 0.06 0.05 -0.04 1.89 1.95 1cnpA20 ILE 53 HG12 -0.01 -0.00 0.06 -0.04 1.49 1.50 1cnpA20 ILE 53 HG13 -0.01 -0.09 -0.02 -0.04 1.21 1.06 1cnpA20 ILE 53 HG23 0.00 0.03 0.01 -0.04 0.93 0.93 1cnpA20 ILE 53 HD13 -0.01 0.04 -0.04 -0.04 0.88 0.83 1cnpA20 VAL 54 H -0.00 -0.10 -0.32 -0.55 8.24 7.27 1cnpA20 VAL 54 HA 0.01 0.05 0.25 -0.75 4.13 3.69 1cnpA20 VAL 54 HB -0.01 0.13 0.06 -0.04 2.12 2.26 1cnpA20 VAL 54 HG13 -0.02 0.03 -0.11 -0.04 0.97 0.83 1cnpA20 VAL 54 HG23 -0.03 -0.02 -0.14 -0.04 0.95 0.73 1cnpA20 LYS 55 H 0.01 0.68 -0.15 -0.55 8.42 8.41 1cnpA20 LYS 55 HA 0.04 0.02 0.27 -0.75 4.32 3.89 1cnpA20 LYS 55 HB2 0.02 -0.01 0.10 -0.04 1.87 1.94 1cnpA20 LYS 55 HB3 0.02 0.02 0.09 -0.04 1.79 1.87 1cnpA20 LYS 55 HG2 0.01 0.11 0.05 -0.04 1.46 1.59 1cnpA20 LYS 55 HG3 0.01 0.01 -0.28 -0.04 1.46 1.17 1cnpA20 LYS 55 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1cnpA20 LYS 55 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1cnpA20 LYS 55 HE2 0.01 0.01 -0.06 -0.04 2.99 2.92 1cnpA20 LYS 55 HE3 0.01 -0.01 -0.37 -0.04 2.99 2.57 1cnpA20 LEU 56 H 0.02 0.29 -0.63 -0.55 8.37 7.50 1cnpA20 LEU 56 HA 0.02 0.13 0.82 -0.75 4.35 4.56 1cnpA20 LEU 56 HB2 0.01 0.01 0.09 -0.04 1.64 1.72 1cnpA20 LEU 56 HB3 0.01 0.08 0.17 -0.04 1.64 1.86 1cnpA20 LEU 56 HG 0.01 -0.01 -0.19 -0.04 1.64 1.41 1cnpA20 LEU 56 HD13 0.01 -0.00 0.06 -0.04 0.93 0.95 1cnpA20 LEU 56 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 1cnpA20 MET 57 H 0.03 0.55 0.11 -0.55 8.47 8.61 1cnpA20 MET 57 HA 0.02 0.06 0.39 -0.75 4.52 4.24 1cnpA20 MET 57 HB2 0.02 -0.01 0.03 -0.04 2.15 2.15 1cnpA20 MET 57 HB3 0.04 0.00 0.06 -0.04 2.03 2.08 1cnpA20 MET 57 HG2 0.05 -0.01 -0.22 -0.04 2.63 2.41 1cnpA20 MET 57 HG3 0.02 -0.01 0.01 -0.04 2.56 2.54 1cnpA20 MET 57 HE3 0.02 0.00 -0.05 -0.04 2.10 2.04 1cnpA20 ASP 58 H 0.08 0.71 0.05 -0.55 8.40 8.69 1cnpA20 ASP 58 HA 0.32 0.01 0.28 -0.75 4.63 4.48 1cnpA20 ASP 58 HB2 0.36 -0.04 -0.06 -0.04 2.71 2.93 1cnpA20 ASP 58 HB3 0.14 0.08 0.02 -0.04 2.70 2.91 1cnpA20 ASP 59 H 0.05 0.24 -0.37 -0.55 8.40 7.77 1cnpA20 ASP 59 HA -0.04 -0.02 0.21 -0.75 4.63 4.04 1cnpA20 ASP 59 HB2 0.00 0.16 -0.03 -0.04 2.71 2.81 1cnpA20 ASP 59 HB3 -0.01 0.01 -0.04 -0.04 2.70 2.62 1cnpA20 LEU 60 H -0.02 0.63 -0.53 -0.55 8.37 7.90 1cnpA20 LEU 60 HA -0.05 -0.02 0.41 -0.75 4.35 3.95 1cnpA20 LEU 60 HB2 -0.01 0.07 0.13 -0.04 1.64 1.79 1cnpA20 LEU 60 HB3 -0.02 0.04 0.03 -0.04 1.64 1.65 1cnpA20 LEU 60 HG -0.03 -0.07 0.02 -0.04 1.64 1.53 1cnpA20 LEU 60 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.87 1cnpA20 LEU 60 HD23 -0.02 -0.01 -0.25 -0.04 0.89 0.57 1cnpA20 ASP 61 H -0.34 0.65 -0.16 -0.55 8.40 8.00 1cnpA20 ASP 61 HA -0.26 0.01 0.36 -0.75 4.63 3.98 1cnpA20 ASP 61 HB2 -1.77 0.05 0.08 -0.04 2.71 1.03 1cnpA20 ASP 61 HB3 -0.96 0.02 0.02 -0.04 2.70 1.73 1cnpA20 ARG 62 H -0.19 0.44 -0.33 -0.55 8.46 7.82 1cnpA20 ARG 62 HA -0.07 0.05 0.55 -0.75 4.34 4.11 1cnpA20 ARG 62 HB2 -0.04 -0.07 0.19 -0.04 1.90 1.94 1cnpA20 ARG 62 HB3 -0.07 -0.07 0.04 -0.04 1.80 1.66 1cnpA20 ARG 62 HG2 -0.03 0.07 0.07 -0.04 1.67 1.74 1cnpA20 ARG 62 HG3 -0.09 -0.02 0.08 -0.04 1.67 1.61 1cnpA20 ARG 62 HD2 -0.02 -0.08 0.02 -0.04 3.22 3.10 1cnpA20 ARG 62 HD3 -0.04 0.18 -0.21 -0.04 3.22 3.11 1cnpA20 ASN 63 H -0.08 0.50 -0.74 -0.55 8.53 7.67 1cnpA20 ASN 63 HA -0.04 0.04 0.24 -0.75 4.76 4.25 1cnpA20 ASN 63 HB2 -0.02 -0.04 0.09 -0.04 2.88 2.87 1cnpA20 ASN 63 HB3 -0.03 0.14 0.19 -0.04 2.79 3.05 1cnpA20 ASN 63 HD21 -0.06 0.57 0.16 -0.04 7.03 7.66 1cnpA20 ASN 63 HD22 -0.03 -0.11 0.05 -0.04 7.74 7.61 1cnpA20 LYS 64 H -0.02 0.10 0.01 -0.55 8.42 7.96 1cnpA20 LYS 64 HA -0.01 0.21 0.70 -0.75 4.32 4.47 1cnpA20 LYS 64 HB2 -0.01 -0.04 0.13 -0.04 1.87 1.91 1cnpA20 LYS 64 HB3 -0.00 0.00 0.19 -0.04 1.79 1.94 1cnpA20 LYS 64 HG2 -0.01 -0.00 -0.07 -0.04 1.46 1.34 1cnpA20 LYS 64 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.42 1cnpA20 LYS 64 HD2 -0.01 0.08 0.01 -0.04 1.69 1.73 1cnpA20 LYS 64 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.62 1cnpA20 LYS 64 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1cnpA20 LYS 64 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 1cnpA20 ASP 65 H -0.02 0.74 -0.41 -0.55 8.40 8.16 1cnpA20 ASP 65 HA -0.01 0.06 0.33 -0.75 4.63 4.24 1cnpA20 ASP 65 HB2 -0.01 0.10 0.04 -0.04 2.71 2.81 1cnpA20 ASP 65 HB3 -0.01 -0.08 0.15 -0.04 2.70 2.72 1cnpA20 GLN 66 H -0.01 -0.01 -0.43 -0.55 8.47 7.47 1cnpA20 GLN 66 HA 0.01 0.15 0.47 -0.75 4.36 4.23 1cnpA20 GLN 66 HB2 0.01 -0.02 0.03 -0.04 2.15 2.13 1cnpA20 GLN 66 HB3 0.00 0.04 -0.07 -0.04 2.02 1.95 1cnpA20 GLN 66 HG2 0.01 -0.04 -0.46 -0.04 2.40 1.86 1cnpA20 GLN 66 HG3 0.01 0.01 -0.10 -0.04 2.39 2.26 1cnpA20 GLN 66 HE21 -0.01 -0.12 -0.00 -0.04 6.97 6.79 1cnpA20 GLN 66 HE22 -0.05 0.56 0.22 -0.04 7.69 8.38 1cnpA20 GLU 67 H 0.03 0.14 0.07 -0.55 8.60 8.29 1cnpA20 GLU 67 HA 0.02 0.15 0.62 -0.75 4.29 4.32 1cnpA20 GLU 67 HB2 0.04 -0.01 0.14 -0.04 2.09 2.22 1cnpA20 GLU 67 HB3 0.08 -0.05 0.12 -0.04 1.99 2.10 1cnpA20 GLU 67 HG2 0.05 0.03 -0.00 -0.04 2.34 2.38 1cnpA20 GLU 67 HG3 0.03 0.16 -0.14 -0.04 2.34 2.35 1cnpA20 VAL 68 H 0.01 0.41 0.09 -0.55 8.24 8.20 1cnpA20 VAL 68 HA 0.04 -0.03 0.16 -0.75 4.13 3.55 1cnpA20 VAL 68 HB 0.01 0.03 0.08 -0.04 2.12 2.19 1cnpA20 VAL 68 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 1cnpA20 VAL 68 HG23 -0.03 0.05 -0.06 -0.04 0.95 0.86 1cnpA20 ASN 69 H 0.08 0.13 0.24 -0.55 8.53 8.44 1cnpA20 ASN 69 HA 0.19 0.10 0.59 -0.75 4.76 4.88 1cnpA20 ASN 69 HB2 0.08 -0.09 0.17 -0.04 2.88 3.00 1cnpA20 ASN 69 HB3 0.08 -0.06 0.16 -0.04 2.79 2.93 1cnpA20 ASN 69 HD21 0.06 -0.08 0.14 -0.04 7.03 7.10 1cnpA20 ASN 69 HD22 0.05 0.08 0.07 -0.04 7.74 7.89 1cnpA20 PHE 70 H 0.13 0.20 0.20 -0.55 8.34 8.32 1cnpA20 PHE 70 HA 0.05 0.11 0.44 -0.75 4.62 4.47 1cnpA20 PHE 70 HB2 -0.91 0.02 0.17 -0.04 3.15 2.39 1cnpA20 PHE 70 HB3 -0.23 0.02 0.05 -0.04 3.06 2.86 1cnpA20 PHE 70 HD2 -0.87 -0.01 -0.06 -0.04 7.28 6.29 1cnpA20 PHE 70 HE2 0.06 0.07 -0.08 -0.04 7.38 7.39 1cnpA20 PHE 70 HZ 0.17 0.05 -0.08 -0.04 7.32 7.42 1cnpA20 GLN 71 H 0.16 0.04 -0.26 -0.55 8.47 7.86 1cnpA20 GLN 71 HA 0.17 0.13 0.41 -0.75 4.36 4.32 1cnpA20 GLN 71 HB2 0.07 0.05 0.07 -0.04 2.15 2.30 1cnpA20 GLN 71 HB3 0.08 -0.09 0.06 -0.04 2.02 2.03 1cnpA20 GLN 71 HG2 0.07 0.02 -0.06 -0.04 2.40 2.40 1cnpA20 GLN 71 HG3 0.05 0.04 -0.03 -0.04 2.39 2.41 1cnpA20 GLN 71 HE21 0.06 -0.02 -0.26 -0.04 6.97 6.72 1cnpA20 GLN 71 HE22 0.05 0.02 -0.11 -0.04 7.69 7.60 1cnpA20 GLU 72 H 0.12 0.07 -0.21 -0.55 8.60 8.04 1cnpA20 GLU 72 HA 0.08 0.08 0.39 -0.75 4.29 4.08 1cnpA20 GLU 72 HB2 0.08 -0.02 0.16 -0.04 2.09 2.27 1cnpA20 GLU 72 HB3 0.02 0.15 0.07 -0.04 1.99 2.19 1cnpA20 GLU 72 HG2 0.03 0.08 0.04 -0.04 2.34 2.46 1cnpA20 GLU 72 HG3 0.06 -0.10 0.08 -0.04 2.34 2.34 1cnpA20 TYR 73 H 0.21 0.51 -0.09 -0.55 8.29 8.37 1cnpA20 TYR 73 HA 0.17 -0.01 0.29 -0.75 4.56 4.26 1cnpA20 TYR 73 HB2 0.05 -0.01 -0.04 -0.04 3.06 3.01 1cnpA20 TYR 73 HB3 -0.05 0.05 0.10 -0.04 2.98 3.04 1cnpA20 TYR 73 HD2 -0.42 0.02 -0.06 -0.04 7.15 6.66 1cnpA20 TYR 73 HE2 -0.54 0.00 -0.08 -0.04 6.85 6.19 1cnpA20 ILE 74 H 0.26 0.59 -0.34 -0.55 8.25 8.21 1cnpA20 ILE 74 HA -0.02 0.02 0.42 -0.75 4.18 3.84 1cnpA20 ILE 74 HB 0.25 0.11 0.20 -0.04 1.89 2.41 1cnpA20 ILE 74 HG12 0.31 -0.03 0.02 -0.04 1.49 1.74 1cnpA20 ILE 74 HG13 0.50 -0.06 -0.02 -0.04 1.21 1.58 1cnpA20 ILE 74 HG23 0.12 -0.02 -0.16 -0.04 0.93 0.83 1cnpA20 ILE 74 HD13 0.18 0.00 0.02 -0.04 0.88 1.03 1cnpA20 THR 75 H 0.13 0.60 -0.04 -0.55 8.28 8.43 1cnpA20 THR 75 HA 0.08 -0.00 0.39 -0.75 4.39 4.10 1cnpA20 THR 75 HB 0.08 0.04 0.20 -0.04 4.32 4.60 1cnpA20 THR 75 HG23 0.05 -0.02 -0.04 -0.04 1.22 1.17 1cnpA20 PHE 76 H 0.21 0.68 -0.11 -0.55 8.34 8.57 1cnpA20 PHE 76 HA -0.01 -0.00 0.41 -0.75 4.62 4.27 1cnpA20 PHE 76 HB2 0.01 -0.07 0.05 -0.04 3.15 3.11 1cnpA20 PHE 76 HB3 0.01 0.16 0.11 -0.04 3.06 3.30 1cnpA20 PHE 76 HD2 -0.02 0.02 0.00 -0.04 7.28 7.24 1cnpA20 PHE 76 HE2 0.02 -0.06 -0.02 -0.04 7.38 7.28 1cnpA20 PHE 76 HZ 0.02 -0.04 -0.15 -0.04 7.32 7.11 1cnpA20 LEU 77 H 0.10 0.73 0.04 -0.55 8.37 8.69 1cnpA20 LEU 77 HA -0.38 -0.01 0.32 -0.75 4.35 3.52 1cnpA20 LEU 77 HB2 -0.21 -0.01 0.06 -0.04 1.64 1.44 1cnpA20 LEU 77 HB3 -0.37 0.10 0.14 -0.04 1.64 1.47 1cnpA20 LEU 77 HG -0.09 0.10 0.12 -0.04 1.64 1.73 1cnpA20 LEU 77 HD13 0.01 -0.00 -0.24 -0.04 0.93 0.66 1cnpA20 LEU 77 HD23 -0.57 -0.01 -0.12 -0.04 0.89 0.15 1cnpA20 GLY 78 H 0.02 0.66 -0.35 -0.55 8.43 8.21 1cnpA20 GLY 78 HA2 0.04 -0.08 0.34 -0.51 4.01 3.80 1cnpA20 GLY 78 HA3 0.03 0.13 0.29 -0.51 4.01 3.95 1cnpA20 ALA 79 H -0.01 0.64 -0.32 -0.55 8.40 8.17 1cnpA20 ALA 79 HA -0.03 0.00 0.50 -0.75 4.34 4.05 1cnpA20 ALA 79 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.47 1cnpA20 LEU 80 H -0.26 0.63 -0.27 -0.55 8.37 7.93 1cnpA20 LEU 80 HA -0.33 0.03 0.61 -0.75 4.35 3.91 1cnpA20 LEU 80 HB2 -1.30 0.28 0.08 -0.04 1.64 0.66 1cnpA20 LEU 80 HB3 -1.35 -0.10 0.13 -0.04 1.64 0.28 1cnpA20 LEU 80 HG -0.50 0.03 -0.01 -0.04 1.64 1.12 1cnpA20 LEU 80 HD13 -0.25 -0.02 -0.05 -0.04 0.93 0.57 1cnpA20 LEU 80 HD23 -0.30 0.00 -0.06 -0.04 0.89 0.49 1cnpA20 ALA 81 H -0.12 0.54 -0.50 -0.55 8.40 7.78 1cnpA20 ALA 81 HA 0.15 0.04 0.10 -0.75 4.34 3.87 1cnpA20 ALA 81 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 1cnpA20 MET 82 H -0.02 0.21 -0.02 -0.55 8.47 8.09 1cnpA20 MET 82 HA 0.02 0.04 0.19 -0.75 4.52 4.02 1cnpA20 MET 82 HB2 -0.01 0.02 0.07 -0.04 2.15 2.19 1cnpA20 MET 82 HB3 -0.00 0.02 0.12 -0.04 2.03 2.12 1cnpA20 MET 82 HG2 0.01 0.01 0.01 -0.04 2.63 2.61 1cnpA20 MET 82 HG3 0.00 -0.02 0.04 -0.04 2.56 2.55 1cnpA20 MET 82 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 1cnpA20 ILE 83 H -0.06 0.18 -0.75 -0.55 8.25 7.07 1cnpA20 ILE 83 HA -0.01 0.09 0.71 -0.75 4.18 4.22 1cnpA20 ILE 83 HB -0.15 0.15 0.13 -0.04 1.89 1.97 1cnpA20 ILE 83 HG12 -0.04 0.01 -0.03 -0.04 1.49 1.39 1cnpA20 ILE 83 HG13 -0.07 -0.06 -0.08 -0.04 1.21 0.96 1cnpA20 ILE 83 HG23 -0.03 -0.02 -0.23 -0.04 0.93 0.61 1cnpA20 ILE 83 HD13 -0.09 -0.01 0.02 -0.04 0.88 0.76 1cnpA20 TYR 84 H 0.02 0.63 0.11 -0.55 8.29 8.51 1cnpA20 TYR 84 HA -0.03 0.11 0.71 -0.75 4.56 4.59 1cnpA20 TYR 84 HB2 -0.04 -0.04 0.19 -0.04 3.06 3.13 1cnpA20 TYR 84 HB3 -0.04 -0.02 0.08 -0.04 2.98 2.95 1cnpA20 TYR 84 HD2 -0.06 0.11 -0.17 -0.04 7.15 6.99 1cnpA20 TYR 84 HE2 -0.12 0.02 -0.20 -0.04 6.85 6.50 1cnpA20 ASN 85 H 0.11 0.28 -0.76 -0.55 8.53 7.61 1cnpA20 ASN 85 HA 0.09 0.08 0.19 -0.75 4.76 4.37 1cnpA20 ASN 85 HB2 0.04 0.18 -0.01 -0.04 2.88 3.04 1cnpA20 ASN 85 HB3 0.03 -0.07 0.01 -0.04 2.79 2.72 1cnpA20 ASN 85 HD21 0.03 -0.06 -0.06 -0.04 7.03 6.89 1cnpA20 ASN 85 HD22 0.02 -0.02 -0.09 -0.04 7.74 7.61 1cnpA20 GLU 86 H 0.01 0.16 -0.18 -0.55 8.60 8.04 1cnpA20 GLU 86 HA -0.01 0.01 0.39 -0.75 4.29 3.92 1cnpA20 GLU 86 HB2 -0.02 -0.04 0.05 -0.04 2.09 2.03 1cnpA20 GLU 86 HB3 -0.01 0.00 0.08 -0.04 1.99 2.03 1cnpA20 GLU 86 HG2 -0.06 0.07 -0.09 -0.04 2.34 2.23 1cnpA20 GLU 86 HG3 -0.02 -0.02 -0.02 -0.04 2.34 2.23 1cnpA20 ALA 87 H -0.12 0.69 -0.19 -0.55 8.40 8.23 1cnpA20 ALA 87 HA -0.15 -0.04 0.36 -0.75 4.34 3.76 1cnpA20 ALA 87 HB3 -0.55 0.01 0.05 -0.04 1.41 0.88 1cnpA20 LEU 88 H -0.03 0.62 -0.36 -0.55 8.37 8.04 1cnpA20 LEU 88 HA -0.01 0.04 0.13 -0.75 4.35 3.75 1cnpA20 LEU 88 HB2 0.02 0.02 0.08 -0.04 1.64 1.72 1cnpA20 LEU 88 HB3 0.04 -0.06 -0.02 -0.04 1.64 1.56 1cnpA20 LEU 88 HG 0.07 0.11 -0.07 -0.04 1.64 1.71 1cnpA20 LEU 88 HD13 0.07 -0.03 -0.06 -0.04 0.93 0.87 1cnpA20 LEU 88 HD23 0.12 -0.02 -0.18 -0.04 0.89 0.78 1cnpA20 LYS 89 H -0.00 0.16 -0.16 -0.55 8.42 7.86 1cnpA20 LYS 89 HA 0.02 0.13 0.47 -0.75 4.32 4.19 1cnpA20 LYS 89 HB2 0.01 -0.04 0.11 -0.04 1.87 1.91 1cnpA20 LYS 89 HB3 0.03 0.16 -0.09 -0.04 1.79 1.86 1cnpA20 LYS 89 HG2 0.02 -0.02 -0.12 -0.04 1.46 1.30 1cnpA20 LYS 89 HG3 0.01 -0.01 0.08 -0.04 1.46 1.50 1cnpA20 LYS 89 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1cnpA20 LYS 89 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1cnpA20 LYS 89 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1cnpA20 LYS 89 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 1cnpA20 GLY 90 H -0.00 0.27 -0.12 -0.55 8.43 8.03 1cnpA20 GLY 90 HA2 -0.00 0.06 0.18 -0.51 4.01 3.74 1cnpA20 GLY 90 HA3 -0.00 0.02 0.14 -0.51 4.01 3.65