============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 15 1.000 -2.533 9.018 -6.177 -99.200 -91.000 HIS 16 0.900 -1.847 13.923 2.636 -99.200 -91.000 TYR 18 0.840 4.367 11.413 -3.999 -99.200 -91.000 HIS 26 0.900 -8.515 14.554 -4.435 -99.200 -91.000 HIS 43 0.900 19.222 2.000 -6.526 -99.200 -91.000 PHE 44 1.000 14.012 3.825 -10.699 -99.200 -91.000 PHE 71 1.000 -7.169 8.619 -6.009 -99.200 -91.000 PHE 74 1.000 1.781 6.087 -5.446 -99.200 -91.000 PHE 77 1.000 6.156 4.858 -13.553 -99.200 -91.000 HIS 86 0.900 18.444 -8.102 -9.887 -99.200 -91.000 PHE 88 1.000 8.108 -10.490 -6.377 -99.200 -91.000 PHE 89 1.000 7.333 -4.550 -6.121 -99.200 -91.000 HIS 91 0.900 14.174 -0.689 -2.380 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfpA6 MET 0 HA -0.03 0.04 0.23 -0.75 4.52 4.00 1cfpA6 MET 0 HB2 -0.02 0.02 0.01 -0.04 2.15 2.12 1cfpA6 MET 0 HB3 -0.02 0.06 0.07 -0.04 2.03 2.10 1cfpA6 MET 0 HG2 -0.01 -0.09 0.13 -0.04 2.63 2.61 1cfpA6 MET 0 HG3 -0.01 0.01 -0.10 -0.04 2.56 2.41 1cfpA6 MET 0 HE3 -0.01 0.00 0.02 -0.04 2.10 2.08 1cfpA6 SER 1 H -0.01 0.30 0.11 -0.55 8.46 8.30 1cfpA6 SER 1 HA -0.01 0.00 0.38 -0.75 4.49 4.11 1cfpA6 SER 1 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.93 1cfpA6 SER 1 HB3 -0.01 0.08 0.15 -0.04 3.93 4.11 1cfpA6 GLU 2 H -0.02 0.15 -0.90 -0.55 8.60 7.28 1cfpA6 GLU 2 HA -0.02 0.01 0.28 -0.75 4.29 3.81 1cfpA6 GLU 2 HB2 -0.04 0.11 0.02 -0.04 2.09 2.15 1cfpA6 GLU 2 HB3 -0.05 0.02 -0.07 -0.04 1.99 1.86 1cfpA6 GLU 2 HG2 -0.03 -0.03 0.04 -0.04 2.34 2.28 1cfpA6 GLU 2 HG3 -0.03 0.04 0.01 -0.04 2.34 2.32 1cfpA6 LEU 3 H -0.03 0.36 -0.46 -0.55 8.37 7.70 1cfpA6 LEU 3 HA -0.03 0.08 0.54 -0.75 4.35 4.19 1cfpA6 LEU 3 HB2 -0.03 0.03 0.06 -0.04 1.64 1.66 1cfpA6 LEU 3 HB3 -0.02 0.07 0.12 -0.04 1.64 1.77 1cfpA6 LEU 3 HG -0.01 0.03 -0.03 -0.04 1.64 1.59 1cfpA6 LEU 3 HD13 -0.00 -0.06 -0.18 -0.04 0.93 0.65 1cfpA6 LEU 3 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 1cfpA6 GLU 4 H -0.01 0.20 0.12 -0.55 8.60 8.37 1cfpA6 GLU 4 HA 0.00 0.03 0.43 -0.75 4.29 4.00 1cfpA6 GLU 4 HB2 -0.00 0.01 0.15 -0.04 2.09 2.21 1cfpA6 GLU 4 HB3 -0.00 0.02 0.28 -0.04 1.99 2.25 1cfpA6 GLU 4 HG2 0.00 0.01 -0.00 -0.04 2.34 2.31 1cfpA6 GLU 4 HG3 0.00 0.02 -0.27 -0.04 2.34 2.05 1cfpA6 LYS 5 H -0.00 0.53 -0.16 -0.55 8.42 8.23 1cfpA6 LYS 5 HA 0.01 0.04 0.39 -0.75 4.32 4.01 1cfpA6 LYS 5 HB2 -0.00 0.08 -0.06 -0.04 1.87 1.85 1cfpA6 LYS 5 HB3 0.00 0.02 -0.00 -0.04 1.79 1.77 1cfpA6 LYS 5 HG2 0.00 -0.08 -0.04 -0.04 1.46 1.30 1cfpA6 LYS 5 HG3 -0.01 -0.04 -0.36 -0.04 1.46 1.01 1cfpA6 LYS 5 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.57 1cfpA6 LYS 5 HD3 -0.00 0.03 -0.07 -0.04 1.68 1.60 1cfpA6 LYS 5 HE2 0.00 0.03 -0.03 -0.04 2.99 2.96 1cfpA6 LYS 5 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.89 1cfpA6 ALA 6 H -0.01 0.40 -0.37 -0.55 8.40 7.88 1cfpA6 ALA 6 HA 0.01 -0.01 0.41 -0.75 4.34 3.99 1cfpA6 ALA 6 HB3 -0.02 -0.04 0.24 -0.04 1.41 1.55 1cfpA6 VAL 7 H 0.01 0.76 -0.29 -0.55 8.24 8.17 1cfpA6 VAL 7 HA 0.03 -0.06 0.43 -0.75 4.13 3.77 1cfpA6 VAL 7 HB 0.01 0.26 0.32 -0.04 2.12 2.67 1cfpA6 VAL 7 HG13 0.03 -0.00 -0.05 -0.04 0.97 0.91 1cfpA6 VAL 7 HG23 0.02 -0.04 0.02 -0.04 0.95 0.91 1cfpA6 VAL 8 H 0.03 0.64 -0.03 -0.55 8.24 8.33 1cfpA6 VAL 8 HA 0.06 -0.05 0.34 -0.75 4.13 3.73 1cfpA6 VAL 8 HB 0.03 0.26 0.19 -0.04 2.12 2.56 1cfpA6 VAL 8 HG13 0.04 -0.02 -0.08 -0.04 0.97 0.87 1cfpA6 VAL 8 HG23 0.03 -0.03 0.06 -0.04 0.95 0.96 1cfpA6 ALA 9 H 0.05 0.39 -0.60 -0.55 8.40 7.69 1cfpA6 ALA 9 HA 0.07 -0.01 0.38 -0.75 4.34 4.04 1cfpA6 ALA 9 HB3 0.05 0.04 0.14 -0.04 1.41 1.60 1cfpA6 LEU 10 H 0.09 0.50 0.05 -0.55 8.37 8.46 1cfpA6 LEU 10 HA 0.23 -0.01 0.45 -0.75 4.35 4.27 1cfpA6 LEU 10 HB2 0.10 0.10 0.22 -0.04 1.64 2.02 1cfpA6 LEU 10 HB3 0.15 -0.11 0.04 -0.04 1.64 1.67 1cfpA6 LEU 10 HG 0.08 0.02 0.08 -0.04 1.64 1.78 1cfpA6 LEU 10 HD13 -0.02 0.06 -0.08 -0.04 0.93 0.85 1cfpA6 LEU 10 HD23 -0.10 -0.02 -0.01 -0.04 0.89 0.72 1cfpA6 ILE 11 H 0.16 0.69 -0.09 -0.55 8.25 8.45 1cfpA6 ILE 11 HA 0.31 -0.08 0.33 -0.75 4.18 3.98 1cfpA6 ILE 11 HB 0.17 -0.06 0.07 -0.04 1.89 2.02 1cfpA6 ILE 11 HG12 0.09 -0.08 0.03 -0.04 1.49 1.49 1cfpA6 ILE 11 HG13 0.13 0.24 0.04 -0.04 1.21 1.58 1cfpA6 ILE 11 HG23 0.11 -0.01 -0.02 -0.04 0.93 0.97 1cfpA6 ILE 11 HD13 0.12 -0.03 -0.34 -0.04 0.88 0.59 1cfpA6 ASP 12 H 0.16 0.42 -0.60 -0.55 8.40 7.83 1cfpA6 ASP 12 HA 0.29 -0.01 0.42 -0.75 4.63 4.57 1cfpA6 ASP 12 HB2 0.14 0.19 0.23 -0.04 2.71 3.23 1cfpA6 ASP 12 HB3 0.15 -0.02 0.03 -0.04 2.70 2.82 1cfpA6 VAL 13 H 0.18 0.34 -0.06 -0.55 8.24 8.15 1cfpA6 VAL 13 HA 0.08 -0.00 0.41 -0.75 4.13 3.86 1cfpA6 VAL 13 HB 0.22 0.12 0.33 -0.04 2.12 2.74 1cfpA6 VAL 13 HG13 -0.43 -0.03 -0.11 -0.04 0.97 0.35 1cfpA6 VAL 13 HG23 0.13 -0.01 0.01 -0.04 0.95 1.03 1cfpA6 PHE 14 H 0.25 0.55 -0.07 -0.55 8.34 8.52 1cfpA6 PHE 14 HA -0.07 -0.13 0.26 -0.75 4.62 3.92 1cfpA6 PHE 14 HB2 0.01 0.12 0.10 -0.04 3.15 3.34 1cfpA6 PHE 14 HB3 -0.15 0.07 -0.09 -0.04 3.06 2.84 1cfpA6 PHE 14 HD2 -0.01 0.03 -0.11 -0.04 7.28 7.15 1cfpA6 PHE 14 HE2 0.05 0.05 -0.11 -0.04 7.38 7.32 1cfpA6 PHE 14 HZ 0.05 0.02 -0.65 -0.04 7.32 6.70 1cfpA6 HIS 15 H 0.30 0.41 -0.31 -0.55 8.41 8.27 1cfpA6 HIS 15 HA 0.13 -0.01 0.25 -0.75 4.63 4.25 1cfpA6 HIS 15 HB2 0.08 -0.09 0.09 -0.04 3.26 3.31 1cfpA6 HIS 15 HB3 0.11 0.13 0.19 -0.04 3.20 3.58 1cfpA6 HIS 15 HD2 0.05 0.05 -0.39 -0.04 6.97 6.64 1cfpA6 HIS 15 HE1 0.03 -0.07 -0.01 -0.04 7.75 7.66 1cfpA6 GLN 16 H -0.42 0.39 -0.32 -0.55 8.47 7.58 1cfpA6 GLN 16 HA -0.28 0.10 0.28 -0.75 4.36 3.71 1cfpA6 GLN 16 HB2 -0.23 -0.03 0.25 -0.04 2.15 2.10 1cfpA6 GLN 16 HB3 -0.32 -0.06 0.04 -0.04 2.02 1.64 1cfpA6 GLN 16 HG2 -0.57 -0.04 0.01 -0.04 2.40 1.76 1cfpA6 GLN 16 HG3 -1.62 0.09 0.08 -0.04 2.39 0.89 1cfpA6 GLN 16 HE21 -0.14 -0.01 0.00 -0.04 6.97 6.78 1cfpA6 GLN 16 HE22 -0.05 -0.04 -0.02 -0.04 7.69 7.54 1cfpA6 TYR 17 H -0.01 0.48 0.09 -0.55 8.29 8.29 1cfpA6 TYR 17 HA -0.18 -0.05 0.31 -0.75 4.56 3.89 1cfpA6 TYR 17 HB2 -0.42 0.13 -0.01 -0.04 3.06 2.72 1cfpA6 TYR 17 HB3 -0.43 -0.08 -0.05 -0.04 2.98 2.37 1cfpA6 TYR 17 HD2 -0.30 0.07 -0.04 -0.04 7.15 6.84 1cfpA6 TYR 17 HE2 -0.19 0.00 -0.06 -0.04 6.85 6.57 1cfpA6 SER 18 H 0.10 0.30 -0.03 -0.55 8.46 8.29 1cfpA6 SER 18 HA 0.08 0.01 0.38 -0.75 4.49 4.21 1cfpA6 SER 18 HB2 0.38 0.13 -0.07 -0.04 3.95 4.35 1cfpA6 SER 18 HB3 0.20 -0.09 -0.23 -0.04 3.93 3.77 1cfpA6 GLY 19 H 0.05 0.42 -1.09 -0.55 8.43 7.27 1cfpA6 GLY 19 HA2 0.06 0.02 0.68 -0.51 4.01 4.26 1cfpA6 GLY 19 HA3 0.14 0.04 0.44 -0.51 4.01 4.13 1cfpA6 ARG 20 H -0.02 0.10 0.12 -0.55 8.46 8.10 1cfpA6 ARG 20 HA -0.02 0.17 0.94 -0.75 4.34 4.68 1cfpA6 ARG 20 HB2 -0.13 -0.10 0.10 -0.04 1.90 1.73 1cfpA6 ARG 20 HB3 -0.16 -0.07 -0.11 -0.04 1.80 1.42 1cfpA6 ARG 20 HG2 -0.14 0.41 0.16 -0.04 1.67 2.07 1cfpA6 ARG 20 HG3 -0.12 -0.11 -0.22 -0.04 1.67 1.18 1cfpA6 ARG 20 HD2 -0.38 -0.05 -0.18 -0.04 3.22 2.57 1cfpA6 ARG 20 HD3 -0.49 -0.09 -0.09 -0.04 3.22 2.50 1cfpA6 GLU 21 H -0.02 -0.01 -0.03 -0.55 8.60 7.99 1cfpA6 GLU 21 HA -0.02 0.21 0.81 -0.75 4.29 4.53 1cfpA6 GLU 21 HB2 -0.05 0.08 -0.13 -0.04 2.09 1.95 1cfpA6 GLU 21 HB3 -0.03 -0.13 0.12 -0.04 1.99 1.91 1cfpA6 GLU 21 HG2 -0.02 -0.05 -0.02 -0.04 2.34 2.20 1cfpA6 GLU 21 HG3 -0.02 0.07 -0.26 -0.04 2.34 2.09 1cfpA6 GLY 22 H -0.01 0.10 0.03 -0.55 8.43 8.00 1cfpA6 GLY 22 HA2 -0.00 0.19 0.63 -0.51 4.01 4.32 1cfpA6 GLY 22 HA3 -0.01 -0.00 0.37 -0.51 4.01 3.86 1cfpA6 ASP 23 H 0.01 0.23 0.09 -0.55 8.40 8.18 1cfpA6 ASP 23 HA -0.01 0.08 0.70 -0.75 4.63 4.65 1cfpA6 ASP 23 HB2 0.02 0.14 -0.07 -0.04 2.71 2.76 1cfpA6 ASP 23 HB3 0.02 -0.12 0.17 -0.04 2.70 2.72 1cfpA6 LYS 24 H -0.04 -0.05 0.15 -0.55 8.42 7.92 1cfpA6 LYS 24 HA -0.08 0.24 0.97 -0.75 4.32 4.70 1cfpA6 LYS 24 HB2 -0.20 -0.06 0.18 -0.04 1.87 1.75 1cfpA6 LYS 24 HB3 -0.87 -0.03 0.16 -0.04 1.79 1.01 1cfpA6 LYS 24 HG2 -0.10 0.04 -0.21 -0.04 1.46 1.15 1cfpA6 LYS 24 HG3 -0.16 -0.02 -0.01 -0.04 1.46 1.23 1cfpA6 LYS 24 HD2 -0.42 -0.04 0.01 -0.04 1.69 1.19 1cfpA6 LYS 24 HD3 -0.06 0.11 0.08 -0.04 1.68 1.77 1cfpA6 LYS 24 HE2 0.01 0.04 -0.00 -0.04 2.99 2.99 1cfpA6 LYS 24 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.87 1cfpA6 HIS 25 H -0.24 0.08 0.08 -0.55 8.41 7.79 1cfpA6 HIS 25 HA -0.00 0.26 0.78 -0.75 4.63 4.91 1cfpA6 HIS 25 HB2 0.30 -0.05 0.22 -0.04 3.26 3.70 1cfpA6 HIS 25 HB3 0.09 -0.01 0.11 -0.04 3.20 3.35 1cfpA6 HIS 25 HD2 0.14 -0.02 0.01 -0.04 6.97 7.05 1cfpA6 HIS 25 HE1 0.07 0.06 -0.05 -0.04 7.75 7.79 1cfpA6 LYS 26 H 0.12 0.36 -0.04 -0.55 8.42 8.30 1cfpA6 LYS 26 HA 0.13 -0.04 0.74 -0.75 4.32 4.40 1cfpA6 LYS 26 HB2 0.08 0.03 -0.27 -0.04 1.87 1.67 1cfpA6 LYS 26 HB3 0.06 -0.00 -0.05 -0.04 1.79 1.75 1cfpA6 LYS 26 HG2 0.11 -0.13 -0.04 -0.04 1.46 1.36 1cfpA6 LYS 26 HG3 0.07 0.02 -0.04 -0.04 1.46 1.47 1cfpA6 LYS 26 HD2 0.04 -0.03 -0.19 -0.04 1.69 1.46 1cfpA6 LYS 26 HD3 0.06 0.08 -0.50 -0.04 1.68 1.28 1cfpA6 LYS 26 HE2 0.04 -0.12 -0.10 -0.04 2.99 2.77 1cfpA6 LYS 26 HE3 0.04 0.01 -0.04 -0.04 2.99 2.95 1cfpA6 LEU 27 H 0.19 0.41 0.14 -0.55 8.37 8.56 1cfpA6 LEU 27 HA 0.04 0.16 0.90 -0.75 4.35 4.69 1cfpA6 LEU 27 HB2 0.09 -0.01 0.03 -0.04 1.64 1.71 1cfpA6 LEU 27 HB3 -0.01 -0.08 -0.05 -0.04 1.64 1.45 1cfpA6 LEU 27 HG -0.05 0.06 -0.08 -0.04 1.64 1.53 1cfpA6 LEU 27 HD13 -0.72 -0.01 -0.17 -0.04 0.93 -0.01 1cfpA6 LEU 27 HD23 -0.12 0.00 -0.29 -0.04 0.89 0.44 1cfpA6 LYS 28 H -0.01 0.10 0.14 -0.55 8.42 8.10 1cfpA6 LYS 28 HA -0.02 0.21 0.79 -0.75 4.32 4.55 1cfpA6 LYS 28 HB2 -0.01 -0.11 0.09 -0.04 1.87 1.80 1cfpA6 LYS 28 HB3 -0.02 0.01 0.09 -0.04 1.79 1.83 1cfpA6 LYS 28 HG2 -0.00 0.16 -0.04 -0.04 1.46 1.54 1cfpA6 LYS 28 HG3 0.01 -0.03 -0.56 -0.04 1.46 0.84 1cfpA6 LYS 28 HD2 0.00 0.08 -0.06 -0.04 1.69 1.67 1cfpA6 LYS 28 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 1cfpA6 LYS 28 HE2 -0.01 -0.12 0.01 -0.04 2.99 2.83 1cfpA6 LYS 28 HE3 -0.01 0.08 0.01 -0.04 2.99 3.03 1cfpA6 LYS 29 H -0.05 0.26 0.05 -0.55 8.42 8.13 1cfpA6 LYS 29 HA -0.15 0.11 0.30 -0.75 4.32 3.82 1cfpA6 LYS 29 HB2 -0.05 -0.03 0.17 -0.04 1.87 1.91 1cfpA6 LYS 29 HB3 -0.06 0.06 -0.05 -0.04 1.79 1.70 1cfpA6 LYS 29 HG2 -0.11 0.03 -0.10 -0.04 1.46 1.23 1cfpA6 LYS 29 HG3 -0.12 0.02 0.03 -0.04 1.46 1.35 1cfpA6 LYS 29 HD2 -0.06 0.07 0.15 -0.04 1.69 1.81 1cfpA6 LYS 29 HD3 -0.05 -0.06 0.13 -0.04 1.68 1.66 1cfpA6 LYS 29 HE2 -0.04 -0.05 0.01 -0.04 2.99 2.87 1cfpA6 LYS 29 HE3 -0.05 0.03 0.07 -0.04 2.99 3.00 1cfpA6 SER 30 H -0.04 0.07 -0.27 -0.55 8.46 7.69 1cfpA6 SER 30 HA -0.02 0.12 0.42 -0.75 4.49 4.25 1cfpA6 SER 30 HB2 -0.02 -0.04 0.09 -0.04 3.95 3.94 1cfpA6 SER 30 HB3 -0.02 0.07 -0.05 -0.04 3.93 3.89 1cfpA6 GLU 31 H -0.02 0.00 -0.14 -0.55 8.60 7.89 1cfpA6 GLU 31 HA -0.00 0.09 0.34 -0.75 4.29 3.96 1cfpA6 GLU 31 HB2 -0.01 -0.20 0.21 -0.04 2.09 2.05 1cfpA6 GLU 31 HB3 -0.01 0.04 -0.00 -0.04 1.99 1.98 1cfpA6 GLU 31 HG2 -0.01 0.08 0.03 -0.04 2.34 2.40 1cfpA6 GLU 31 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 1cfpA6 LEU 32 H -0.05 0.77 -0.25 -0.55 8.37 8.29 1cfpA6 LEU 32 HA -0.08 -0.02 0.27 -0.75 4.35 3.76 1cfpA6 LEU 32 HB2 -0.13 0.18 -0.02 -0.04 1.64 1.63 1cfpA6 LEU 32 HB3 -0.16 0.06 -0.02 -0.04 1.64 1.47 1cfpA6 LEU 32 HG -0.07 -0.04 -0.13 -0.04 1.64 1.36 1cfpA6 LEU 32 HD13 -0.70 0.00 -0.12 -0.04 0.93 0.07 1cfpA6 LEU 32 HD23 0.25 -0.01 -0.06 -0.04 0.89 1.02 1cfpA6 LYS 33 H -0.03 0.48 -0.19 -0.55 8.42 8.12 1cfpA6 LYS 33 HA 0.04 -0.03 0.33 -0.75 4.32 3.91 1cfpA6 LYS 33 HB2 -0.01 0.09 0.18 -0.04 1.87 2.09 1cfpA6 LYS 33 HB3 0.01 0.10 0.18 -0.04 1.79 2.03 1cfpA6 LYS 33 HG2 0.02 0.02 -0.01 -0.04 1.46 1.45 1cfpA6 LYS 33 HG3 0.04 -0.05 -0.14 -0.04 1.46 1.26 1cfpA6 LYS 33 HD2 0.02 -0.09 0.03 -0.04 1.69 1.61 1cfpA6 LYS 33 HD3 0.01 0.03 0.00 -0.04 1.68 1.68 1cfpA6 LYS 33 HE2 0.06 0.03 -0.09 -0.04 2.99 2.95 1cfpA6 LYS 33 HE3 0.05 -0.02 -0.08 -0.04 2.99 2.91 1cfpA6 GLU 34 H 0.02 0.45 -0.16 -0.55 8.60 8.37 1cfpA6 GLU 34 HA 0.04 -0.03 0.29 -0.75 4.29 3.84 1cfpA6 GLU 34 HB2 0.01 0.05 0.15 -0.04 2.09 2.27 1cfpA6 GLU 34 HB3 0.06 0.06 -0.01 -0.04 1.99 2.06 1cfpA6 GLU 34 HG2 -0.07 0.02 -0.03 -0.04 2.34 2.22 1cfpA6 GLU 34 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 1cfpA6 LEU 35 H 0.11 0.49 -0.41 -0.55 8.37 8.02 1cfpA6 LEU 35 HA 0.28 -0.06 0.36 -0.75 4.35 4.18 1cfpA6 LEU 35 HB2 -0.14 0.04 0.20 -0.04 1.64 1.70 1cfpA6 LEU 35 HB3 -0.08 0.01 0.09 -0.04 1.64 1.61 1cfpA6 LEU 35 HG -1.47 -0.02 0.07 -0.04 1.64 0.17 1cfpA6 LEU 35 HD13 -1.65 -0.03 -0.07 -0.04 0.93 -0.86 1cfpA6 LEU 35 HD23 -0.25 -0.02 -0.09 -0.04 0.89 0.49 1cfpA6 ILE 36 H 0.07 0.61 -0.13 -0.55 8.25 8.25 1cfpA6 ILE 36 HA 0.12 0.03 0.73 -0.75 4.18 4.32 1cfpA6 ILE 36 HB 0.00 0.01 -0.05 -0.04 1.89 1.81 1cfpA6 ILE 36 HG12 0.06 0.22 0.20 -0.04 1.49 1.92 1cfpA6 ILE 36 HG13 -0.01 -0.05 -0.04 -0.04 1.21 1.06 1cfpA6 ILE 36 HG23 -0.07 -0.01 0.00 -0.04 0.93 0.81 1cfpA6 ILE 36 HD13 0.12 0.02 -0.18 -0.04 0.88 0.80 1cfpA6 ASN 37 H 0.10 0.69 0.07 -0.55 8.53 8.84 1cfpA6 ASN 37 HA 0.16 -0.07 0.13 -0.75 4.76 4.22 1cfpA6 ASN 37 HB2 0.07 0.04 -0.13 -0.04 2.88 2.82 1cfpA6 ASN 37 HB3 0.07 0.01 -0.11 -0.04 2.79 2.72 1cfpA6 ASN 37 HD21 0.05 0.00 -0.08 -0.04 7.03 6.96 1cfpA6 ASN 37 HD22 0.07 0.04 -0.12 -0.04 7.74 7.70 1cfpA6 ASN 38 H 0.10 0.58 -0.46 -0.55 8.53 8.20 1cfpA6 ASN 38 HA 0.05 0.09 0.63 -0.75 4.76 4.77 1cfpA6 ASN 38 HB2 0.08 0.31 0.13 -0.04 2.88 3.36 1cfpA6 ASN 38 HB3 0.03 -0.03 -0.03 -0.04 2.79 2.72 1cfpA6 ASN 38 HD21 -0.05 0.00 -0.06 -0.04 7.03 6.88 1cfpA6 ASN 38 HD22 -0.04 -0.03 -0.03 -0.04 7.74 7.60 1cfpA6 GLU 39 H 0.12 0.27 -0.03 -0.55 8.60 8.41 1cfpA6 GLU 39 HA 0.08 0.03 0.48 -0.75 4.29 4.12 1cfpA6 GLU 39 HB2 0.11 0.13 0.28 -0.04 2.09 2.57 1cfpA6 GLU 39 HB3 0.09 -0.08 0.12 -0.04 1.99 2.08 1cfpA6 GLU 39 HG2 0.14 -0.13 0.08 -0.04 2.34 2.40 1cfpA6 GLU 39 HG3 0.17 0.24 0.26 -0.04 2.34 2.97 1cfpA6 LEU 40 H 0.16 0.34 0.02 -0.55 8.37 8.33 1cfpA6 LEU 40 HA 0.21 0.11 0.75 -0.75 4.35 4.66 1cfpA6 LEU 40 HB2 0.30 -0.01 0.24 -0.04 1.64 2.13 1cfpA6 LEU 40 HB3 0.45 -0.12 0.17 -0.04 1.64 2.10 1cfpA6 LEU 40 HG 0.24 0.05 -0.06 -0.04 1.64 1.84 1cfpA6 LEU 40 HD13 0.15 0.02 0.02 -0.04 0.93 1.08 1cfpA6 LEU 40 HD23 0.32 -0.01 0.01 -0.04 0.89 1.17 1cfpA6 SER 41 H 0.13 0.42 -0.64 -0.55 8.46 7.82 1cfpA6 SER 41 HA 0.10 0.39 0.38 -0.75 4.49 4.61 1cfpA6 SER 41 HB2 0.08 0.10 0.08 -0.04 3.95 4.18 1cfpA6 SER 41 HB3 0.06 -0.07 -0.07 -0.04 3.93 3.82 1cfpA6 HIS 42 H 0.19 0.06 -0.79 -0.55 8.41 7.33 1cfpA6 HIS 42 HA -0.07 0.01 0.30 -0.75 4.63 4.12 1cfpA6 HIS 42 HB2 -0.05 -0.01 0.04 -0.04 3.26 3.20 1cfpA6 HIS 42 HB3 -0.38 0.03 -0.05 -0.04 3.20 2.75 1cfpA6 HIS 42 HD2 -0.38 -0.02 -0.12 -0.04 6.97 6.41 1cfpA6 HIS 42 HE1 -0.07 0.00 0.01 -0.04 7.75 7.65 1cfpA6 PHE 43 H 0.21 0.88 -0.37 -0.55 8.34 8.50 1cfpA6 PHE 43 HA 0.05 0.01 0.57 -0.75 4.62 4.49 1cfpA6 PHE 43 HB2 0.07 0.16 -0.16 -0.04 3.15 3.18 1cfpA6 PHE 43 HB3 0.06 -0.04 -0.07 -0.04 3.06 2.97 1cfpA6 PHE 43 HD2 0.06 0.04 -0.01 -0.04 7.28 7.33 1cfpA6 PHE 43 HE2 0.01 -0.02 -0.15 -0.04 7.38 7.19 1cfpA6 PHE 43 HZ -0.04 0.08 -0.13 -0.04 7.32 7.19 1cfpA6 LEU 44 H 0.12 0.67 -0.08 -0.55 8.37 8.53 1cfpA6 LEU 44 HA 0.08 -0.04 0.33 -0.75 4.35 3.96 1cfpA6 LEU 44 HB2 0.06 0.11 0.31 -0.04 1.64 2.07 1cfpA6 LEU 44 HB3 0.02 -0.03 0.03 -0.04 1.64 1.62 1cfpA6 LEU 44 HG 0.03 -0.04 0.07 -0.04 1.64 1.66 1cfpA6 LEU 44 HD13 0.05 -0.02 0.03 -0.04 0.93 0.95 1cfpA6 LEU 44 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1cfpA6 GLU 45 H -0.02 0.22 -0.69 -0.55 8.60 7.57 1cfpA6 GLU 45 HA -0.02 0.10 0.58 -0.75 4.29 4.21 1cfpA6 GLU 45 HB2 -0.15 0.20 0.06 -0.04 2.09 2.16 1cfpA6 GLU 45 HB3 -0.10 -0.14 -0.06 -0.04 1.99 1.64 1cfpA6 GLU 45 HG2 -0.04 0.02 -0.13 -0.04 2.34 2.14 1cfpA6 GLU 45 HG3 -0.10 0.01 -0.04 -0.04 2.34 2.17 1cfpA6 GLU 46 H 0.01 0.10 -0.11 -0.55 8.60 8.06 1cfpA6 GLU 46 HA 0.19 -0.02 0.40 -0.75 4.29 4.12 1cfpA6 GLU 46 HB2 0.11 0.19 -0.25 -0.04 2.09 2.10 1cfpA6 GLU 46 HB3 0.05 0.09 0.19 -0.04 1.99 2.28 1cfpA6 GLU 46 HG2 0.09 -0.04 -0.12 -0.04 2.34 2.23 1cfpA6 GLU 46 HG3 0.20 -0.05 0.00 -0.04 2.34 2.45 1cfpA6 ILE 47 H 0.01 0.84 0.44 -0.55 8.25 8.98 1cfpA6 ILE 47 HA 0.00 -0.02 0.26 -0.75 4.18 3.67 1cfpA6 ILE 47 HB -0.01 0.08 0.17 -0.04 1.89 2.09 1cfpA6 ILE 47 HG12 -0.02 0.01 -0.01 -0.04 1.49 1.43 1cfpA6 ILE 47 HG13 -0.02 -0.01 -0.10 -0.04 1.21 1.03 1cfpA6 ILE 47 HG23 -0.04 0.04 -0.19 -0.04 0.93 0.70 1cfpA6 ILE 47 HD13 -0.00 -0.01 0.05 -0.04 0.88 0.87 1cfpA6 LYS 48 H -0.08 0.02 -1.10 -0.55 8.42 6.71 1cfpA6 LYS 48 HA -0.08 -0.01 0.26 -0.75 4.32 3.73 1cfpA6 LYS 48 HB2 -0.21 0.08 -0.07 -0.04 1.87 1.63 1cfpA6 LYS 48 HB3 -0.26 -0.03 0.04 -0.04 1.79 1.50 1cfpA6 LYS 48 HG2 -0.16 -0.12 -0.15 -0.04 1.46 0.99 1cfpA6 LYS 48 HG3 -0.37 0.18 0.04 -0.04 1.46 1.27 1cfpA6 LYS 48 HD2 -0.33 0.01 0.02 -0.04 1.69 1.34 1cfpA6 LYS 48 HD3 -0.16 -0.02 -0.04 -0.04 1.68 1.42 1cfpA6 LYS 48 HE2 -0.16 -0.01 -0.02 -0.04 2.99 2.75 1cfpA6 LYS 48 HE3 -0.30 0.02 0.00 -0.04 2.99 2.67 1cfpA6 GLU 49 H -0.03 0.77 -0.69 -0.55 8.60 8.11 1cfpA6 GLU 49 HA -0.03 0.09 0.70 -0.75 4.29 4.30 1cfpA6 GLU 49 HB2 0.00 -0.15 0.03 -0.04 2.09 1.94 1cfpA6 GLU 49 HB3 -0.05 0.16 -0.14 -0.04 1.99 1.91 1cfpA6 GLU 49 HG2 -0.12 0.04 -0.13 -0.04 2.34 2.08 1cfpA6 GLU 49 HG3 0.08 -0.09 0.08 -0.04 2.34 2.37 1cfpA6 GLN 50 H -0.01 0.26 0.11 -0.55 8.47 8.28 1cfpA6 GLN 50 HA 0.03 0.11 0.47 -0.75 4.36 4.22 1cfpA6 GLN 50 HB2 0.01 0.03 0.05 -0.04 2.15 2.20 1cfpA6 GLN 50 HB3 0.00 0.10 0.14 -0.04 2.02 2.22 1cfpA6 GLN 50 HG2 -0.01 -0.05 0.20 -0.04 2.40 2.51 1cfpA6 GLN 50 HG3 -0.00 0.04 0.01 -0.04 2.39 2.40 1cfpA6 GLN 50 HE21 -0.01 0.02 0.02 -0.04 6.97 6.96 1cfpA6 GLN 50 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.64 1cfpA6 GLU 51 H -0.00 0.17 0.03 -0.55 8.60 8.25 1cfpA6 GLU 51 HA 0.01 0.07 0.40 -0.75 4.29 4.02 1cfpA6 GLU 51 HB2 -0.01 0.00 0.14 -0.04 2.09 2.19 1cfpA6 GLU 51 HB3 -0.01 0.08 0.09 -0.04 1.99 2.11 1cfpA6 GLU 51 HG2 0.00 -0.04 -0.00 -0.04 2.34 2.26 1cfpA6 GLU 51 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.35 1cfpA6 VAL 52 H 0.04 0.09 -0.55 -0.55 8.24 7.27 1cfpA6 VAL 52 HA 0.05 0.09 0.50 -0.75 4.13 4.01 1cfpA6 VAL 52 HB 0.16 0.13 -0.01 -0.04 2.12 2.36 1cfpA6 VAL 52 HG13 0.32 -0.04 -0.05 -0.04 0.97 1.16 1cfpA6 VAL 52 HG23 0.02 0.02 -0.22 -0.04 0.95 0.74 1cfpA6 VAL 53 H 0.09 0.34 -0.29 -0.55 8.24 7.83 1cfpA6 VAL 53 HA 0.11 -0.02 0.33 -0.75 4.13 3.80 1cfpA6 VAL 53 HB 0.06 0.20 0.22 -0.04 2.12 2.55 1cfpA6 VAL 53 HG13 0.06 -0.02 -0.08 -0.04 0.97 0.88 1cfpA6 VAL 53 HG23 0.12 -0.03 -0.04 -0.04 0.95 0.96 1cfpA6 ASP 54 H 0.04 0.35 -0.52 -0.55 8.40 7.73 1cfpA6 ASP 54 HA 0.03 0.02 0.38 -0.75 4.63 4.30 1cfpA6 ASP 54 HB2 0.02 -0.04 0.08 -0.04 2.71 2.73 1cfpA6 ASP 54 HB3 0.02 0.30 0.21 -0.04 2.70 3.18 1cfpA6 LYS 55 H 0.03 0.34 -0.20 -0.55 8.42 8.03 1cfpA6 LYS 55 HA 0.02 0.05 0.53 -0.75 4.32 4.15 1cfpA6 LYS 55 HB2 0.00 0.04 0.31 -0.04 1.87 2.18 1cfpA6 LYS 55 HB3 -0.02 0.02 0.04 -0.04 1.79 1.78 1cfpA6 LYS 55 HG2 -0.02 0.04 0.03 -0.04 1.46 1.47 1cfpA6 LYS 55 HG3 -0.00 -0.05 0.01 -0.04 1.46 1.37 1cfpA6 LYS 55 HD2 0.01 -0.09 0.15 -0.04 1.69 1.72 1cfpA6 LYS 55 HD3 0.00 0.02 0.02 -0.04 1.68 1.69 1cfpA6 LYS 55 HE2 -0.00 -0.06 -0.02 -0.04 2.99 2.87 1cfpA6 LYS 55 HE3 -0.00 -0.04 0.03 -0.04 2.99 2.94 1cfpA6 VAL 56 H 0.01 0.62 0.18 -0.55 8.24 8.50 1cfpA6 VAL 56 HA -0.08 -0.05 0.27 -0.75 4.13 3.52 1cfpA6 VAL 56 HB 0.01 0.06 0.01 -0.04 2.12 2.16 1cfpA6 VAL 56 HG13 -0.26 -0.03 -0.05 -0.04 0.97 0.59 1cfpA6 VAL 56 HG23 -0.12 -0.05 -0.03 -0.04 0.95 0.70 1cfpA6 MET 57 H 0.05 0.31 -1.00 -0.55 8.47 7.29 1cfpA6 MET 57 HA 0.05 -0.03 0.65 -0.75 4.52 4.44 1cfpA6 MET 57 HB2 0.04 0.28 0.15 -0.04 2.15 2.57 1cfpA6 MET 57 HB3 0.02 -0.11 0.03 -0.04 2.03 1.94 1cfpA6 MET 57 HG2 0.05 -0.12 -0.05 -0.04 2.63 2.47 1cfpA6 MET 57 HG3 0.04 -0.01 0.02 -0.04 2.56 2.56 1cfpA6 MET 57 HE3 0.03 -0.01 -0.07 -0.04 2.10 2.02 1cfpA6 GLU 58 H 0.05 0.48 0.06 -0.55 8.60 8.64 1cfpA6 GLU 58 HA 0.02 -0.00 0.47 -0.75 4.29 4.03 1cfpA6 GLU 58 HB2 0.02 -0.08 0.13 -0.04 2.09 2.11 1cfpA6 GLU 58 HB3 0.02 0.38 0.34 -0.04 1.99 2.69 1cfpA6 GLU 58 HG2 0.02 -0.06 0.10 -0.04 2.34 2.35 1cfpA6 GLU 58 HG3 0.05 0.04 0.14 -0.04 2.34 2.52 1cfpA6 THR 59 H 0.12 0.54 -0.26 -0.55 8.28 8.13 1cfpA6 THR 59 HA 0.07 0.11 0.54 -0.75 4.39 4.36 1cfpA6 THR 59 HB 0.42 0.02 -0.06 -0.04 4.32 4.65 1cfpA6 THR 59 HG23 0.25 -0.02 -0.11 -0.04 1.22 1.30 1cfpA6 LEU 60 H 0.23 0.36 -0.19 -0.55 8.37 8.22 1cfpA6 LEU 60 HA -0.83 -0.02 0.38 -0.75 4.35 3.13 1cfpA6 LEU 60 HB2 -0.01 0.23 0.25 -0.04 1.64 2.07 1cfpA6 LEU 60 HB3 -0.05 -0.03 0.27 -0.04 1.64 1.79 1cfpA6 LEU 60 HG -0.21 -0.04 -0.11 -0.04 1.64 1.23 1cfpA6 LEU 60 HD13 -1.00 -0.03 0.01 -0.04 0.93 -0.13 1cfpA6 LEU 60 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1cfpA6 ASP 61 H -0.04 0.50 -0.03 -0.55 8.40 8.27 1cfpA6 ASP 61 HA -0.06 -0.05 0.36 -0.75 4.63 4.13 1cfpA6 ASP 61 HB2 -0.01 0.25 0.21 -0.04 2.71 3.12 1cfpA6 ASP 61 HB3 -0.01 0.03 0.03 -0.04 2.70 2.70 1cfpA6 SER 62 H -0.03 0.25 -0.57 -0.55 8.46 7.57 1cfpA6 SER 62 HA -0.02 0.06 0.61 -0.75 4.49 4.38 1cfpA6 SER 62 HB2 -0.00 -0.09 0.12 -0.04 3.95 3.94 1cfpA6 SER 62 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.93 1cfpA6 ASP 63 H -0.10 0.35 -0.55 -0.55 8.40 7.54 1cfpA6 ASP 63 HA -0.04 -0.05 0.35 -0.75 4.63 4.13 1cfpA6 ASP 63 HB2 -0.35 0.08 0.34 -0.04 2.71 2.74 1cfpA6 ASP 63 HB3 -0.19 -0.16 0.08 -0.04 2.70 2.39 1cfpA6 GLY 64 H 0.00 0.12 0.34 -0.55 8.43 8.34 1cfpA6 GLY 64 HA2 0.01 -0.05 0.40 -0.51 4.01 3.86 1cfpA6 GLY 64 HA3 0.01 0.17 0.45 -0.51 4.01 4.13 1cfpA6 ASP 65 H -0.02 0.69 -1.13 -0.55 8.40 7.39 1cfpA6 ASP 65 HA -0.02 0.09 0.28 -0.75 4.63 4.22 1cfpA6 ASP 65 HB2 -0.01 -0.02 0.02 -0.04 2.71 2.67 1cfpA6 ASP 65 HB3 -0.00 0.01 -0.37 -0.04 2.70 2.29 1cfpA6 GLY 66 H -0.04 0.25 0.03 -0.55 8.43 8.12 1cfpA6 GLY 66 HA2 -0.03 -0.17 0.36 -0.51 4.01 3.65 1cfpA6 GLY 66 HA3 -0.02 0.05 0.40 -0.51 4.01 3.93 1cfpA6 GLU 67 H -0.02 0.32 -0.94 -0.55 8.60 7.41 1cfpA6 GLU 67 HA 0.01 0.03 0.69 -0.75 4.29 4.27 1cfpA6 GLU 67 HB2 0.01 0.06 -0.13 -0.04 2.09 1.99 1cfpA6 GLU 67 HB3 0.01 0.49 0.17 -0.04 1.99 2.62 1cfpA6 GLU 67 HG2 0.04 -0.14 0.05 -0.04 2.34 2.25 1cfpA6 GLU 67 HG3 0.04 -0.08 -0.07 -0.04 2.34 2.19 1cfpA6 CYS 68 H 0.01 0.43 0.11 -0.55 8.50 8.50 1cfpA6 CYS 68 HA 0.04 0.12 0.61 -0.75 4.58 4.59 1cfpA6 CYS 68 HB2 -0.00 -0.14 -0.34 -0.04 2.97 2.45 1cfpA6 CYS 68 HB3 -0.00 -0.03 -0.16 -0.04 2.97 2.74 1cfpA6 ASP 69 H 0.11 0.33 -0.02 -0.55 8.40 8.27 1cfpA6 ASP 69 HA 0.19 -0.00 0.71 -0.75 4.63 4.77 1cfpA6 ASP 69 HB2 0.12 0.07 0.09 -0.04 2.71 2.95 1cfpA6 ASP 69 HB3 0.17 -0.04 0.15 -0.04 2.70 2.94 1cfpA6 PHE 70 H -0.00 0.32 0.18 -0.55 8.34 8.29 1cfpA6 PHE 70 HA -1.21 0.10 0.33 -0.75 4.62 3.08 1cfpA6 PHE 70 HB2 -0.14 0.01 0.18 -0.04 3.15 3.16 1cfpA6 PHE 70 HB3 -0.13 0.03 0.14 -0.04 3.06 3.05 1cfpA6 PHE 70 HD2 -0.23 -0.01 0.09 -0.04 7.28 7.10 1cfpA6 PHE 70 HE2 -0.09 0.02 0.07 -0.04 7.38 7.35 1cfpA6 PHE 70 HZ -0.22 0.05 0.02 -0.04 7.32 7.13 1cfpA6 GLN 71 H 0.22 0.17 -0.00 -0.55 8.47 8.31 1cfpA6 GLN 71 HA 0.13 0.04 0.35 -0.75 4.36 4.13 1cfpA6 GLN 71 HB2 0.07 0.05 0.05 -0.04 2.15 2.28 1cfpA6 GLN 71 HB3 0.07 0.03 0.10 -0.04 2.02 2.18 1cfpA6 GLN 71 HG2 0.07 0.03 0.02 -0.04 2.40 2.48 1cfpA6 GLN 71 HG3 0.13 -0.12 -0.10 -0.04 2.39 2.26 1cfpA6 GLN 71 HE21 0.07 -0.04 -0.08 -0.04 6.97 6.88 1cfpA6 GLN 71 HE22 0.05 0.05 -0.05 -0.04 7.69 7.70 1cfpA6 GLU 72 H 0.23 0.45 -0.72 -0.55 8.60 8.01 1cfpA6 GLU 72 HA 0.13 0.06 0.49 -0.75 4.29 4.21 1cfpA6 GLU 72 HB2 0.19 0.05 -0.16 -0.04 2.09 2.13 1cfpA6 GLU 72 HB3 0.10 0.01 0.04 -0.04 1.99 2.10 1cfpA6 GLU 72 HG2 0.12 -0.10 -0.13 -0.04 2.34 2.19 1cfpA6 GLU 72 HG3 0.15 -0.18 0.03 -0.04 2.34 2.31 1cfpA6 PHE 73 H 0.45 0.56 -0.12 -0.55 8.34 8.68 1cfpA6 PHE 73 HA 0.03 0.03 0.35 -0.75 4.62 4.27 1cfpA6 PHE 73 HB2 -0.39 0.01 -0.03 -0.04 3.15 2.70 1cfpA6 PHE 73 HB3 0.17 0.17 0.11 -0.04 3.06 3.48 1cfpA6 PHE 73 HD2 -0.34 -0.04 -0.09 -0.04 7.28 6.77 1cfpA6 PHE 73 HE2 -0.15 0.01 -0.06 -0.04 7.38 7.13 1cfpA6 PHE 73 HZ -0.17 0.04 -0.04 -0.04 7.32 7.11 1cfpA6 MET 74 H -0.20 0.30 -0.06 -0.55 8.47 7.95 1cfpA6 MET 74 HA -0.66 0.03 0.29 -0.75 4.52 3.42 1cfpA6 MET 74 HB2 -0.10 0.01 0.04 -0.04 2.15 2.07 1cfpA6 MET 74 HB3 -0.13 0.04 -0.06 -0.04 2.03 1.84 1cfpA6 MET 74 HG2 -0.97 -0.04 -0.00 -0.04 2.63 1.58 1cfpA6 MET 74 HG3 -0.14 0.01 -0.02 -0.04 2.56 2.36 1cfpA6 MET 74 HE3 -0.02 0.00 -0.03 -0.04 2.10 2.02 1cfpA6 ALA 75 H 0.03 0.16 -0.80 -0.55 8.40 7.24 1cfpA6 ALA 75 HA 0.03 0.02 0.37 -0.75 4.34 4.01 1cfpA6 ALA 75 HB3 0.09 -0.01 0.17 -0.04 1.41 1.61 1cfpA6 PHE 76 H 0.23 0.79 0.06 -0.55 8.34 8.87 1cfpA6 PHE 76 HA -0.02 0.03 0.46 -0.75 4.62 4.34 1cfpA6 PHE 76 HB2 0.01 -0.00 0.05 -0.04 3.15 3.17 1cfpA6 PHE 76 HB3 0.04 0.11 0.17 -0.04 3.06 3.33 1cfpA6 PHE 76 HD2 -0.02 0.00 -0.18 -0.04 7.28 7.05 1cfpA6 PHE 76 HE2 -0.09 -0.01 -0.06 -0.04 7.38 7.18 1cfpA6 PHE 76 HZ -0.14 0.09 0.03 -0.04 7.32 7.26 1cfpA6 VAL 77 H 0.20 0.78 0.03 -0.55 8.24 8.70 1cfpA6 VAL 77 HA -0.07 -0.03 0.30 -0.75 4.13 3.58 1cfpA6 VAL 77 HB 0.35 0.09 0.03 -0.04 2.12 2.55 1cfpA6 VAL 77 HG13 -0.16 0.01 -0.10 -0.04 0.97 0.67 1cfpA6 VAL 77 HG23 0.24 -0.02 -0.06 -0.04 0.95 1.07 1cfpA6 ALA 78 H -0.05 0.37 -0.61 -0.55 8.40 7.56 1cfpA6 ALA 78 HA 0.01 -0.03 0.41 -0.75 4.34 3.98 1cfpA6 ALA 78 HB3 0.07 0.12 0.07 -0.04 1.41 1.64 1cfpA6 MET 79 H -0.18 0.31 -0.20 -0.55 8.47 7.85 1cfpA6 MET 79 HA -0.21 0.02 0.36 -0.75 4.52 3.94 1cfpA6 MET 79 HB2 -0.10 0.16 0.24 -0.04 2.15 2.42 1cfpA6 MET 79 HB3 -0.31 -0.04 0.04 -0.04 2.03 1.68 1cfpA6 MET 79 HG2 -0.08 0.01 0.02 -0.04 2.63 2.54 1cfpA6 MET 79 HG3 0.00 -0.03 -0.04 -0.04 2.56 2.45 1cfpA6 MET 79 HE3 -0.09 0.01 -0.02 -0.04 2.10 1.96 1cfpA6 ILE 80 H -0.54 0.75 -0.23 -0.55 8.25 7.68 1cfpA6 ILE 80 HA -0.34 -0.03 0.38 -0.75 4.18 3.45 1cfpA6 ILE 80 HB -0.33 0.14 0.20 -0.04 1.89 1.86 1cfpA6 ILE 80 HG12 -1.61 0.25 -0.03 -0.04 1.49 0.06 1cfpA6 ILE 80 HG13 -0.99 -0.06 -0.09 -0.04 1.21 0.02 1cfpA6 ILE 80 HG23 -0.53 -0.02 -0.07 -0.04 0.93 0.26 1cfpA6 ILE 80 HD13 -0.74 -0.01 0.01 -0.04 0.88 0.09 1cfpA6 THR 81 H -0.13 0.50 0.01 -0.55 8.28 8.12 1cfpA6 THR 81 HA 0.10 -0.04 0.26 -0.75 4.39 3.96 1cfpA6 THR 81 HB -0.20 0.07 0.04 -0.04 4.32 4.19 1cfpA6 THR 81 HG23 0.43 -0.05 0.03 -0.04 1.22 1.58 1cfpA6 THR 82 H -0.48 0.56 -0.47 -0.55 8.28 7.34 1cfpA6 THR 82 HA -0.49 0.28 0.52 -0.75 4.39 3.95 1cfpA6 THR 82 HB -0.30 -0.10 0.01 -0.04 4.32 3.89 1cfpA6 THR 82 HG23 -0.73 -0.01 -0.02 -0.04 1.22 0.42 1cfpA6 ALA 83 H -0.14 0.50 -0.46 -0.55 8.40 7.76 1cfpA6 ALA 83 HA -0.05 -0.00 0.52 -0.75 4.34 4.05 1cfpA6 ALA 83 HB3 -0.00 -0.02 0.18 -0.04 1.41 1.53 1cfpA6 CYS 84 H 0.01 0.25 -0.12 -0.55 8.50 8.10 1cfpA6 CYS 84 HA -0.04 -0.14 0.31 -0.75 4.58 3.96 1cfpA6 CYS 84 HB2 -0.04 0.40 0.16 -0.04 2.97 3.46 1cfpA6 CYS 84 HB3 -0.14 -0.09 0.30 -0.04 2.97 3.00 1cfpA6 HIS 85 H 0.01 0.56 0.24 -0.55 8.41 8.67 1cfpA6 HIS 85 HA -0.04 0.10 0.37 -0.75 4.63 4.30 1cfpA6 HIS 85 HB2 -0.07 0.06 -0.50 -0.04 3.26 2.71 1cfpA6 HIS 85 HB3 -0.06 -0.05 -0.17 -0.04 3.20 2.87 1cfpA6 HIS 85 HD2 -0.02 -0.01 -0.03 -0.04 6.97 6.87 1cfpA6 HIS 85 HE1 -0.01 -0.01 0.05 -0.04 7.75 7.73 1cfpA6 GLU 86 H -0.73 0.12 0.01 -0.55 8.60 7.45 1cfpA6 GLU 86 HA -0.10 0.00 0.32 -0.75 4.29 3.76 1cfpA6 GLU 86 HB2 0.00 0.09 -0.43 -0.04 2.09 1.71 1cfpA6 GLU 86 HB3 0.02 -0.10 -0.00 -0.04 1.99 1.87 1cfpA6 GLU 86 HG2 -0.30 -0.00 -0.02 -0.04 2.34 1.98 1cfpA6 GLU 86 HG3 -0.02 0.05 -0.19 -0.04 2.34 2.14 1cfpA6 PHE 87 H 0.02 0.08 -0.07 -0.55 8.34 7.81 1cfpA6 PHE 87 HA 0.08 0.02 0.33 -0.75 4.62 4.30 1cfpA6 PHE 87 HB2 0.06 -0.08 -0.33 -0.04 3.15 2.76 1cfpA6 PHE 87 HB3 0.22 -0.10 0.18 -0.04 3.06 3.31 1cfpA6 PHE 87 HD2 0.24 -0.02 -0.04 -0.04 7.28 7.42 1cfpA6 PHE 87 HE2 0.12 -0.01 -0.02 -0.04 7.38 7.44 1cfpA6 PHE 87 HZ 0.06 -0.01 -0.01 -0.04 7.32 7.32 1cfpA6 PHE 88 H 0.51 0.10 0.42 -0.55 8.34 8.81 1cfpA6 PHE 88 HA 0.05 0.23 0.35 -0.75 4.62 4.49 1cfpA6 PHE 88 HB2 0.17 -0.08 0.23 -0.04 3.15 3.43 1cfpA6 PHE 88 HB3 0.15 -0.12 0.18 -0.04 3.06 3.24 1cfpA6 PHE 88 HD2 0.25 -0.10 -0.25 -0.04 7.28 7.13 1cfpA6 PHE 88 HE2 0.18 -0.02 -0.05 -0.04 7.38 7.44 1cfpA6 PHE 88 HZ 0.07 -0.02 -0.04 -0.04 7.32 7.30 1cfpA6 GLU 89 H 0.39 -0.10 0.25 -0.55 8.60 8.59 1cfpA6 GLU 89 HA -0.17 0.15 0.95 -0.75 4.29 4.47 1cfpA6 GLU 89 HB2 -0.07 0.06 0.01 -0.04 2.09 2.05 1cfpA6 GLU 89 HB3 0.00 -0.06 0.08 -0.04 1.99 1.97 1cfpA6 GLU 89 HG2 -1.69 0.01 -0.01 -0.04 2.34 0.61 1cfpA6 GLU 89 HG3 -0.66 0.02 0.16 -0.04 2.34 1.82 1cfpA6 HIS 90 H 0.23 -0.13 0.23 -0.55 8.41 8.19 1cfpA6 HIS 90 HA 0.00 0.21 0.68 -0.75 4.63 4.77 1cfpA6 HIS 90 HB2 0.02 -0.01 0.01 -0.04 3.26 3.24 1cfpA6 HIS 90 HB3 0.01 0.04 0.14 -0.04 3.20 3.35 1cfpA6 HIS 90 HD2 0.10 -0.16 0.01 -0.04 6.97 6.88 1cfpA6 HIS 90 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 1cfpA6 GLU 91 H 0.14 0.14 0.09 -0.55 8.60 8.43 1cfpA6 GLU 91 HA 0.04 0.05 0.20 -0.75 4.29 3.82 1cfpA6 GLU 91 HB2 0.21 -0.15 0.15 -0.04 2.09 2.27 1cfpA6 GLU 91 HB3 0.12 0.04 -0.02 -0.04 1.99 2.09 1cfpA6 GLU 91 HG2 -0.02 0.03 0.02 -0.04 2.34 2.33 1cfpA6 GLU 91 HG3 0.01 -0.03 -0.05 -0.04 2.34 2.23