============================================================================= 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 -2.512 8.788 -5.554 -99.200 -91.000 HIS 16 0.900 -4.380 15.162 2.229 -99.200 -91.000 TYR 18 0.840 4.290 11.670 -3.615 -99.200 -91.000 HIS 26 0.900 -7.083 14.170 -3.089 -99.200 -91.000 HIS 43 0.900 19.040 2.044 -5.354 -99.200 -91.000 PHE 44 1.000 13.844 3.472 -10.381 -99.200 -91.000 PHE 71 1.000 -6.507 8.390 -6.287 -99.200 -91.000 PHE 74 1.000 2.053 5.854 -4.933 -99.200 -91.000 PHE 77 1.000 6.632 4.685 -13.459 -99.200 -91.000 HIS 86 0.900 18.764 -9.607 -8.759 -99.200 -91.000 PHE 88 1.000 10.973 -7.125 -4.799 -99.200 -91.000 PHE 89 1.000 7.015 -5.961 -6.739 -99.200 -91.000 HIS 91 0.900 12.493 -7.017 -14.796 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfpA16 MET 0 HA 0.01 0.03 0.21 -0.75 4.52 4.02 1cfpA16 MET 0 HB2 0.00 0.03 0.08 -0.04 2.15 2.22 1cfpA16 MET 0 HB3 0.00 -0.02 0.01 -0.04 2.03 1.98 1cfpA16 MET 0 HG2 0.00 -0.01 0.02 -0.04 2.63 2.60 1cfpA16 MET 0 HG3 0.00 0.03 0.04 -0.04 2.56 2.59 1cfpA16 MET 0 HE3 -0.00 -0.00 -0.05 -0.04 2.10 2.00 1cfpA16 SER 1 H -0.00 0.20 0.10 -0.55 8.46 8.21 1cfpA16 SER 1 HA -0.00 0.12 0.62 -0.75 4.49 4.47 1cfpA16 SER 1 HB2 -0.00 0.04 0.01 -0.04 3.95 3.96 1cfpA16 SER 1 HB3 -0.00 0.06 0.08 -0.04 3.93 4.03 1cfpA16 GLU 2 H -0.00 0.16 0.07 -0.55 8.60 8.27 1cfpA16 GLU 2 HA -0.00 0.04 0.24 -0.75 4.29 3.81 1cfpA16 GLU 2 HB2 -0.01 0.03 0.00 -0.04 2.09 2.07 1cfpA16 GLU 2 HB3 -0.02 0.06 0.01 -0.04 1.99 2.00 1cfpA16 GLU 2 HG2 -0.01 0.06 0.03 -0.04 2.34 2.37 1cfpA16 GLU 2 HG3 -0.01 -0.04 0.07 -0.04 2.34 2.33 1cfpA16 LEU 3 H 0.00 0.02 -1.05 -0.55 8.37 6.80 1cfpA16 LEU 3 HA 0.01 0.06 0.30 -0.75 4.35 3.96 1cfpA16 LEU 3 HB2 0.01 0.03 0.01 -0.04 1.64 1.66 1cfpA16 LEU 3 HB3 0.01 0.23 0.00 -0.04 1.64 1.84 1cfpA16 LEU 3 HG 0.01 0.03 -0.21 -0.04 1.64 1.43 1cfpA16 LEU 3 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 1cfpA16 LEU 3 HD23 0.01 -0.00 0.09 -0.04 0.89 0.94 1cfpA16 GLU 4 H 0.00 0.27 0.09 -0.55 8.60 8.42 1cfpA16 GLU 4 HA -0.01 0.03 0.43 -0.75 4.29 3.99 1cfpA16 GLU 4 HB2 -0.00 0.08 0.23 -0.04 2.09 2.36 1cfpA16 GLU 4 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.96 1cfpA16 GLU 4 HG2 -0.00 -0.01 0.10 -0.04 2.34 2.39 1cfpA16 GLU 4 HG3 -0.01 0.04 0.07 -0.04 2.34 2.41 1cfpA16 LYS 5 H -0.00 0.54 -0.12 -0.55 8.42 8.29 1cfpA16 LYS 5 HA -0.00 -0.04 0.27 -0.75 4.32 3.79 1cfpA16 LYS 5 HB2 0.00 0.09 -0.35 -0.04 1.87 1.57 1cfpA16 LYS 5 HB3 0.00 -0.02 -0.11 -0.04 1.79 1.62 1cfpA16 LYS 5 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.40 1cfpA16 LYS 5 HG3 -0.00 -0.22 -0.18 -0.04 1.46 1.02 1cfpA16 LYS 5 HD2 0.00 0.02 -0.05 -0.04 1.69 1.62 1cfpA16 LYS 5 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.62 1cfpA16 LYS 5 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 1cfpA16 LYS 5 HE3 -0.00 -0.04 -0.07 -0.04 2.99 2.83 1cfpA16 ALA 6 H 0.00 0.48 -0.99 -0.55 8.40 7.35 1cfpA16 ALA 6 HA 0.01 -0.04 0.40 -0.75 4.34 3.96 1cfpA16 ALA 6 HB3 -0.00 0.08 0.23 -0.04 1.41 1.67 1cfpA16 VAL 7 H -0.00 0.57 0.01 -0.55 8.24 8.27 1cfpA16 VAL 7 HA -0.01 -0.06 0.42 -0.75 4.13 3.73 1cfpA16 VAL 7 HB -0.01 0.16 0.30 -0.04 2.12 2.53 1cfpA16 VAL 7 HG13 -0.02 -0.04 -0.12 -0.04 0.97 0.75 1cfpA16 VAL 7 HG23 -0.03 -0.02 0.04 -0.04 0.95 0.89 1cfpA16 VAL 8 H 0.00 0.34 -0.16 -0.55 8.24 7.87 1cfpA16 VAL 8 HA 0.00 -0.03 0.29 -0.75 4.13 3.63 1cfpA16 VAL 8 HB 0.01 0.15 0.15 -0.04 2.12 2.38 1cfpA16 VAL 8 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 1cfpA16 VAL 8 HG23 -0.01 -0.03 -0.00 -0.04 0.95 0.87 1cfpA16 ALA 9 H 0.03 0.32 -0.99 -0.55 8.40 7.22 1cfpA16 ALA 9 HA 0.06 0.06 0.65 -0.75 4.34 4.36 1cfpA16 ALA 9 HB3 0.05 0.02 0.15 -0.04 1.41 1.59 1cfpA16 LEU 10 H 0.09 0.79 0.29 -0.55 8.37 8.99 1cfpA16 LEU 10 HA 0.28 0.00 0.39 -0.75 4.35 4.27 1cfpA16 LEU 10 HB2 0.11 0.00 0.19 -0.04 1.64 1.91 1cfpA16 LEU 10 HB3 0.30 -0.08 0.02 -0.04 1.64 1.83 1cfpA16 LEU 10 HG 0.03 0.33 0.05 -0.04 1.64 2.00 1cfpA16 LEU 10 HD13 -0.35 -0.02 -0.07 -0.04 0.93 0.45 1cfpA16 LEU 10 HD23 0.25 -0.01 0.03 -0.04 0.89 1.12 1cfpA16 ILE 11 H 0.15 0.73 -0.16 -0.55 8.25 8.42 1cfpA16 ILE 11 HA 0.30 -0.10 0.33 -0.75 4.18 3.96 1cfpA16 ILE 11 HB 0.02 -0.05 -0.01 -0.04 1.89 1.80 1cfpA16 ILE 11 HG12 0.02 -0.18 0.03 -0.04 1.49 1.32 1cfpA16 ILE 11 HG13 0.08 -0.11 -0.61 -0.04 1.21 0.53 1cfpA16 ILE 11 HG23 0.00 -0.06 -0.08 -0.04 0.93 0.74 1cfpA16 ILE 11 HD13 0.04 -0.04 -0.14 -0.04 0.88 0.70 1cfpA16 ASP 12 H 0.13 0.45 -0.43 -0.55 8.40 8.00 1cfpA16 ASP 12 HA 0.13 -0.02 0.39 -0.75 4.63 4.38 1cfpA16 ASP 12 HB2 0.09 0.20 0.28 -0.04 2.71 3.24 1cfpA16 ASP 12 HB3 0.12 -0.04 0.05 -0.04 2.70 2.79 1cfpA16 VAL 13 H 0.22 0.43 -0.20 -0.55 8.24 8.14 1cfpA16 VAL 13 HA 0.23 0.01 0.47 -0.75 4.13 4.08 1cfpA16 VAL 13 HB 0.12 -0.01 0.15 -0.04 2.12 2.34 1cfpA16 VAL 13 HG13 0.17 -0.03 0.04 -0.04 0.97 1.11 1cfpA16 VAL 13 HG23 0.17 0.01 0.03 -0.04 0.95 1.12 1cfpA16 PHE 14 H 0.42 0.72 0.01 -0.55 8.34 8.94 1cfpA16 PHE 14 HA 0.26 -0.13 0.28 -0.75 4.62 4.28 1cfpA16 PHE 14 HB2 0.33 0.05 0.13 -0.04 3.15 3.61 1cfpA16 PHE 14 HB3 0.51 0.05 -0.04 -0.04 3.06 3.53 1cfpA16 PHE 14 HD2 0.43 0.02 -0.11 -0.04 7.28 7.58 1cfpA16 PHE 14 HE2 0.14 -0.04 -0.07 -0.04 7.38 7.37 1cfpA16 PHE 14 HZ 0.04 -0.06 -0.70 -0.04 7.32 6.56 1cfpA16 HIS 15 H 0.49 0.55 -0.33 -0.55 8.41 8.58 1cfpA16 HIS 15 HA 0.58 -0.03 0.29 -0.75 4.63 4.71 1cfpA16 HIS 15 HB2 0.20 -0.08 0.10 -0.04 3.26 3.45 1cfpA16 HIS 15 HB3 0.19 0.37 0.16 -0.04 3.20 3.88 1cfpA16 HIS 15 HD2 0.10 0.01 -0.08 -0.04 6.97 6.95 1cfpA16 HIS 15 HE1 0.11 -0.03 0.01 -0.04 7.75 7.80 1cfpA16 GLN 16 H 0.26 0.29 -0.33 -0.55 8.47 8.14 1cfpA16 GLN 16 HA -0.12 0.09 0.32 -0.75 4.36 3.89 1cfpA16 GLN 16 HB2 0.15 -0.04 0.30 -0.04 2.15 2.52 1cfpA16 GLN 16 HB3 -0.02 -0.05 0.02 -0.04 2.02 1.93 1cfpA16 GLN 16 HG2 0.23 -0.02 -0.01 -0.04 2.40 2.56 1cfpA16 GLN 16 HG3 0.18 0.04 0.05 -0.04 2.39 2.62 1cfpA16 GLN 16 HE21 0.01 0.06 -0.03 -0.04 6.97 6.97 1cfpA16 GLN 16 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.63 1cfpA16 TYR 17 H 0.23 0.42 0.10 -0.55 8.29 8.49 1cfpA16 TYR 17 HA -0.12 -0.00 0.30 -0.75 4.56 3.98 1cfpA16 TYR 17 HB2 -0.27 0.13 -0.02 -0.04 3.06 2.86 1cfpA16 TYR 17 HB3 -0.32 -0.09 -0.04 -0.04 2.98 2.49 1cfpA16 TYR 17 HD2 -0.20 0.01 -0.02 -0.04 7.15 6.89 1cfpA16 TYR 17 HE2 -0.15 0.00 -0.02 -0.04 6.85 6.64 1cfpA16 SER 18 H 0.11 0.33 -0.11 -0.55 8.46 8.24 1cfpA16 SER 18 HA -0.00 -0.06 0.37 -0.75 4.49 4.04 1cfpA16 SER 18 HB2 0.30 0.17 -0.03 -0.04 3.95 4.35 1cfpA16 SER 18 HB3 0.06 -0.09 -0.42 -0.04 3.93 3.44 1cfpA16 GLY 19 H -0.06 0.26 -0.75 -0.55 8.43 7.34 1cfpA16 GLY 19 HA2 -0.19 0.26 0.99 -0.51 4.01 4.56 1cfpA16 GLY 19 HA3 -0.29 0.15 0.53 -0.51 4.01 3.89 1cfpA16 ARG 20 H -0.11 0.22 -0.13 -0.55 8.46 7.89 1cfpA16 ARG 20 HA -0.10 0.15 0.87 -0.75 4.34 4.51 1cfpA16 ARG 20 HB2 -0.11 -0.10 0.10 -0.04 1.90 1.75 1cfpA16 ARG 20 HB3 -0.13 -0.05 -0.12 -0.04 1.80 1.47 1cfpA16 ARG 20 HG2 -0.16 0.40 0.03 -0.04 1.67 1.89 1cfpA16 ARG 20 HG3 -0.15 -0.08 -0.31 -0.04 1.67 1.09 1cfpA16 ARG 20 HD2 -0.30 -0.10 -0.30 -0.04 3.22 2.47 1cfpA16 ARG 20 HD3 -0.46 -0.08 -0.09 -0.04 3.22 2.56 1cfpA16 GLU 21 H -0.09 0.02 -0.11 -0.55 8.60 7.88 1cfpA16 GLU 21 HA -0.06 0.19 0.85 -0.75 4.29 4.52 1cfpA16 GLU 21 HB2 -0.08 0.06 -0.14 -0.04 2.09 1.89 1cfpA16 GLU 21 HB3 -0.06 -0.07 0.06 -0.04 1.99 1.88 1cfpA16 GLU 21 HG2 -0.05 0.03 0.10 -0.04 2.34 2.38 1cfpA16 GLU 21 HG3 -0.06 -0.00 0.03 -0.04 2.34 2.27 1cfpA16 GLY 22 H -0.07 0.10 -0.03 -0.55 8.43 7.90 1cfpA16 GLY 22 HA2 -0.04 0.05 0.35 -0.51 4.01 3.86 1cfpA16 GLY 22 HA3 -0.03 0.01 0.51 -0.51 4.01 3.99 1cfpA16 ASP 23 H -0.04 -0.00 0.09 -0.55 8.40 7.90 1cfpA16 ASP 23 HA -0.02 -0.03 0.37 -0.75 4.63 4.19 1cfpA16 ASP 23 HB2 -0.03 -0.07 0.19 -0.04 2.71 2.76 1cfpA16 ASP 23 HB3 -0.02 0.01 0.00 -0.04 2.70 2.65 1cfpA16 LYS 24 H -0.02 -0.05 0.16 -0.55 8.42 7.95 1cfpA16 LYS 24 HA -0.19 0.23 0.65 -0.75 4.32 4.26 1cfpA16 LYS 24 HB2 0.07 -0.18 0.24 -0.04 1.87 1.95 1cfpA16 LYS 24 HB3 0.16 0.04 0.10 -0.04 1.79 2.05 1cfpA16 LYS 24 HG2 0.03 0.09 0.04 -0.04 1.46 1.58 1cfpA16 LYS 24 HG3 0.00 -0.04 0.05 -0.04 1.46 1.44 1cfpA16 LYS 24 HD2 0.06 -0.05 0.06 -0.04 1.69 1.71 1cfpA16 LYS 24 HD3 0.09 0.01 0.04 -0.04 1.68 1.78 1cfpA16 LYS 24 HE2 0.04 0.02 0.02 -0.04 2.99 3.03 1cfpA16 LYS 24 HE3 0.02 0.02 0.01 -0.04 2.99 3.01 1cfpA16 HIS 25 H 0.13 0.05 0.02 -0.55 8.41 8.07 1cfpA16 HIS 25 HA 0.29 0.28 0.64 -0.75 4.63 5.08 1cfpA16 HIS 25 HB2 0.36 -0.05 0.09 -0.04 3.26 3.63 1cfpA16 HIS 25 HB3 0.64 -0.07 0.09 -0.04 3.20 3.82 1cfpA16 HIS 25 HD2 0.35 -0.03 -0.38 -0.04 6.97 6.87 1cfpA16 HIS 25 HE1 0.14 -0.00 -0.05 -0.04 7.75 7.79 1cfpA16 LYS 26 H 0.07 0.30 -0.21 -0.55 8.42 8.03 1cfpA16 LYS 26 HA -0.04 0.01 0.69 -0.75 4.32 4.23 1cfpA16 LYS 26 HB2 0.00 -0.04 0.07 -0.04 1.87 1.87 1cfpA16 LYS 26 HB3 -0.03 0.04 0.01 -0.04 1.79 1.76 1cfpA16 LYS 26 HG2 -0.06 0.01 -0.02 -0.04 1.46 1.35 1cfpA16 LYS 26 HG3 -0.22 0.28 -0.00 -0.04 1.46 1.47 1cfpA16 LYS 26 HD2 0.06 -0.25 -0.26 -0.04 1.69 1.21 1cfpA16 LYS 26 HD3 0.04 0.07 -0.06 -0.04 1.68 1.69 1cfpA16 LYS 26 HE2 0.13 0.03 -0.03 -0.04 2.99 3.08 1cfpA16 LYS 26 HE3 0.25 0.17 -0.06 -0.04 2.99 3.31 1cfpA16 LEU 27 H 0.11 0.32 -0.13 -0.55 8.37 8.13 1cfpA16 LEU 27 HA 0.00 0.19 0.60 -0.75 4.35 4.39 1cfpA16 LEU 27 HB2 -0.02 0.31 0.13 -0.04 1.64 2.01 1cfpA16 LEU 27 HB3 -0.03 -0.10 0.03 -0.04 1.64 1.51 1cfpA16 LEU 27 HG 0.00 0.05 -0.26 -0.04 1.64 1.40 1cfpA16 LEU 27 HD13 -0.25 -0.03 -0.06 -0.04 0.93 0.55 1cfpA16 LEU 27 HD23 0.01 0.02 -0.18 -0.04 0.89 0.70 1cfpA16 LYS 28 H -0.02 0.15 0.23 -0.55 8.42 8.22 1cfpA16 LYS 28 HA -0.03 0.17 0.98 -0.75 4.32 4.68 1cfpA16 LYS 28 HB2 -0.03 -0.11 0.15 -0.04 1.87 1.84 1cfpA16 LYS 28 HB3 -0.03 0.08 0.15 -0.04 1.79 1.94 1cfpA16 LYS 28 HG2 -0.02 0.10 -0.07 -0.04 1.46 1.43 1cfpA16 LYS 28 HG3 -0.02 -0.08 -0.59 -0.04 1.46 0.72 1cfpA16 LYS 28 HD2 -0.02 0.03 0.02 -0.04 1.69 1.68 1cfpA16 LYS 28 HD3 -0.02 0.09 -0.01 -0.04 1.68 1.70 1cfpA16 LYS 28 HE2 -0.02 -0.22 0.11 -0.04 2.99 2.82 1cfpA16 LYS 28 HE3 -0.02 0.05 0.05 -0.04 2.99 3.02 1cfpA16 LYS 29 H -0.07 0.24 0.19 -0.55 8.42 8.23 1cfpA16 LYS 29 HA -0.17 0.09 0.36 -0.75 4.32 3.85 1cfpA16 LYS 29 HB2 -0.08 -0.12 0.13 -0.04 1.87 1.77 1cfpA16 LYS 29 HB3 -0.13 0.33 0.23 -0.04 1.79 2.19 1cfpA16 LYS 29 HG2 -0.14 0.15 0.13 -0.04 1.46 1.56 1cfpA16 LYS 29 HG3 -0.11 0.05 0.25 -0.04 1.46 1.61 1cfpA16 LYS 29 HD2 -0.06 0.12 0.07 -0.04 1.69 1.77 1cfpA16 LYS 29 HD3 -0.07 -0.08 -0.11 -0.04 1.68 1.38 1cfpA16 LYS 29 HE2 -0.05 -0.11 0.12 -0.04 2.99 2.91 1cfpA16 LYS 29 HE3 -0.04 0.03 0.06 -0.04 2.99 3.00 1cfpA16 SER 30 H -0.05 -0.09 -0.73 -0.55 8.46 7.04 1cfpA16 SER 30 HA -0.03 0.16 0.53 -0.75 4.49 4.40 1cfpA16 SER 30 HB2 -0.03 0.03 0.07 -0.04 3.95 3.98 1cfpA16 SER 30 HB3 -0.03 -0.13 0.14 -0.04 3.93 3.87 1cfpA16 GLU 31 H -0.03 0.01 0.12 -0.55 8.60 8.15 1cfpA16 GLU 31 HA -0.01 0.10 0.36 -0.75 4.29 3.99 1cfpA16 GLU 31 HB2 -0.02 -0.22 0.29 -0.04 2.09 2.09 1cfpA16 GLU 31 HB3 0.00 0.01 0.01 -0.04 1.99 1.97 1cfpA16 GLU 31 HG2 -0.03 0.03 0.07 -0.04 2.34 2.37 1cfpA16 GLU 31 HG3 -0.01 0.07 -0.01 -0.04 2.34 2.34 1cfpA16 LEU 32 H -0.03 0.58 -0.54 -0.55 8.37 7.83 1cfpA16 LEU 32 HA -0.03 -0.03 0.25 -0.75 4.35 3.79 1cfpA16 LEU 32 HB2 -0.07 -0.12 -0.21 -0.04 1.64 1.20 1cfpA16 LEU 32 HB3 -0.10 0.33 0.04 -0.04 1.64 1.87 1cfpA16 LEU 32 HG 0.17 0.04 -0.29 -0.04 1.64 1.52 1cfpA16 LEU 32 HD13 0.22 -0.02 -0.11 -0.04 0.93 0.97 1cfpA16 LEU 32 HD23 -0.90 0.00 -0.11 -0.04 0.89 -0.16 1cfpA16 LYS 33 H -0.01 0.45 -0.08 -0.55 8.42 8.23 1cfpA16 LYS 33 HA 0.08 -0.02 0.33 -0.75 4.32 3.95 1cfpA16 LYS 33 HB2 0.00 0.16 0.28 -0.04 1.87 2.28 1cfpA16 LYS 33 HB3 0.03 -0.01 0.00 -0.04 1.79 1.77 1cfpA16 LYS 33 HG2 0.02 0.02 0.07 -0.04 1.46 1.53 1cfpA16 LYS 33 HG3 0.02 0.01 0.02 -0.04 1.46 1.48 1cfpA16 LYS 33 HD2 0.07 0.05 -0.05 -0.04 1.69 1.71 1cfpA16 LYS 33 HD3 0.07 -0.11 0.07 -0.04 1.68 1.67 1cfpA16 LYS 33 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.90 1cfpA16 LYS 33 HE3 0.07 -0.02 -0.03 -0.04 2.99 2.98 1cfpA16 GLU 34 H 0.03 0.37 -0.34 -0.55 8.60 8.11 1cfpA16 GLU 34 HA 0.04 -0.01 0.31 -0.75 4.29 3.88 1cfpA16 GLU 34 HB2 0.01 -0.01 0.12 -0.04 2.09 2.17 1cfpA16 GLU 34 HB3 0.06 0.06 0.08 -0.04 1.99 2.15 1cfpA16 GLU 34 HG2 -0.09 0.01 -0.04 -0.04 2.34 2.18 1cfpA16 GLU 34 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.26 1cfpA16 LEU 35 H 0.12 0.55 -0.06 -0.55 8.37 8.43 1cfpA16 LEU 35 HA 0.26 -0.03 0.34 -0.75 4.35 4.16 1cfpA16 LEU 35 HB2 -0.13 0.04 0.15 -0.04 1.64 1.66 1cfpA16 LEU 35 HB3 -0.15 0.05 0.07 -0.04 1.64 1.57 1cfpA16 LEU 35 HG -1.06 -0.01 0.08 -0.04 1.64 0.61 1cfpA16 LEU 35 HD13 -1.89 -0.02 -0.05 -0.04 0.93 -1.08 1cfpA16 LEU 35 HD23 -0.75 -0.01 -0.11 -0.04 0.89 -0.02 1cfpA16 ILE 36 H 0.06 0.49 -0.36 -0.55 8.25 7.89 1cfpA16 ILE 36 HA 0.08 0.05 0.67 -0.75 4.18 4.23 1cfpA16 ILE 36 HB 0.05 0.03 0.01 -0.04 1.89 1.93 1cfpA16 ILE 36 HG12 0.09 0.21 0.04 -0.04 1.49 1.79 1cfpA16 ILE 36 HG13 0.01 -0.03 -0.09 -0.04 1.21 1.06 1cfpA16 ILE 36 HG23 -0.05 -0.01 0.01 -0.04 0.93 0.83 1cfpA16 ILE 36 HD13 0.07 0.03 -0.16 -0.04 0.88 0.77 1cfpA16 ASN 37 H 0.10 0.72 0.11 -0.55 8.53 8.91 1cfpA16 ASN 37 HA 0.16 -0.05 0.07 -0.75 4.76 4.19 1cfpA16 ASN 37 HB2 0.07 0.06 -0.01 -0.04 2.88 2.96 1cfpA16 ASN 37 HB3 0.09 -0.05 0.02 -0.04 2.79 2.81 1cfpA16 ASN 37 HD21 0.24 -0.09 -0.21 -0.04 7.03 6.93 1cfpA16 ASN 37 HD22 0.16 0.02 -0.14 -0.04 7.74 7.73 1cfpA16 ASN 38 H 0.09 0.41 -0.73 -0.55 8.53 7.75 1cfpA16 ASN 38 HA 0.05 0.02 0.41 -0.75 4.76 4.49 1cfpA16 ASN 38 HB2 0.13 0.23 0.06 -0.04 2.88 3.26 1cfpA16 ASN 38 HB3 0.11 -0.04 -0.06 -0.04 2.79 2.75 1cfpA16 ASN 38 HD21 0.03 0.06 -0.10 -0.04 7.03 6.97 1cfpA16 ASN 38 HD22 -0.04 -0.05 -0.07 -0.04 7.74 7.54 1cfpA16 GLU 39 H 0.09 0.23 -0.12 -0.55 8.60 8.26 1cfpA16 GLU 39 HA 0.05 0.17 0.86 -0.75 4.29 4.62 1cfpA16 GLU 39 HB2 0.06 -0.00 -0.00 -0.04 2.09 2.11 1cfpA16 GLU 39 HB3 0.06 0.03 0.10 -0.04 1.99 2.14 1cfpA16 GLU 39 HG2 0.04 -0.03 0.01 -0.04 2.34 2.32 1cfpA16 GLU 39 HG3 0.02 -0.03 0.02 -0.04 2.34 2.30 1cfpA16 LEU 40 H 0.12 0.75 0.21 -0.55 8.37 8.90 1cfpA16 LEU 40 HA 0.02 0.13 0.76 -0.75 4.35 4.51 1cfpA16 LEU 40 HB2 0.33 0.13 0.16 -0.04 1.64 2.21 1cfpA16 LEU 40 HB3 0.29 -0.12 0.15 -0.04 1.64 1.92 1cfpA16 LEU 40 HG 0.10 -0.03 -0.05 -0.04 1.64 1.62 1cfpA16 LEU 40 HD13 0.24 -0.00 0.03 -0.04 0.93 1.16 1cfpA16 LEU 40 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.82 1cfpA16 SER 41 H 0.10 0.39 -0.48 -0.55 8.46 7.92 1cfpA16 SER 41 HA 0.11 0.12 0.33 -0.75 4.49 4.29 1cfpA16 SER 41 HB2 0.07 0.16 0.05 -0.04 3.95 4.19 1cfpA16 SER 41 HB3 0.11 -0.01 0.03 -0.04 3.93 4.03 1cfpA16 HIS 42 H 0.24 0.07 -0.80 -0.55 8.41 7.37 1cfpA16 HIS 42 HA -0.10 0.02 0.31 -0.75 4.63 4.10 1cfpA16 HIS 42 HB2 -0.34 0.04 -0.00 -0.04 3.26 2.92 1cfpA16 HIS 42 HB3 -0.41 -0.01 -0.07 -0.04 3.20 2.67 1cfpA16 HIS 42 HD2 -0.05 -0.06 -0.04 -0.04 6.97 6.78 1cfpA16 HIS 42 HE1 -0.04 0.02 -0.01 -0.04 7.75 7.68 1cfpA16 PHE 43 H 0.05 0.76 -0.28 -0.55 8.34 8.32 1cfpA16 PHE 43 HA 0.07 -0.02 0.50 -0.75 4.62 4.42 1cfpA16 PHE 43 HB2 0.07 0.10 -0.04 -0.04 3.15 3.24 1cfpA16 PHE 43 HB3 0.07 0.01 -0.01 -0.04 3.06 3.09 1cfpA16 PHE 43 HD2 0.06 0.04 -0.02 -0.04 7.28 7.32 1cfpA16 PHE 43 HE2 0.02 0.02 -0.11 -0.04 7.38 7.27 1cfpA16 PHE 43 HZ 0.02 0.09 -0.19 -0.04 7.32 7.20 1cfpA16 LEU 44 H 0.14 0.53 -0.21 -0.55 8.37 8.29 1cfpA16 LEU 44 HA 0.10 -0.00 0.33 -0.75 4.35 4.02 1cfpA16 LEU 44 HB2 0.08 -0.02 0.28 -0.04 1.64 1.93 1cfpA16 LEU 44 HB3 0.04 -0.04 0.05 -0.04 1.64 1.66 1cfpA16 LEU 44 HG 0.04 -0.01 0.02 -0.04 1.64 1.66 1cfpA16 LEU 44 HD13 0.06 -0.01 0.03 -0.04 0.93 0.97 1cfpA16 LEU 44 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 1cfpA16 GLU 45 H 0.04 0.23 -0.48 -0.55 8.60 7.85 1cfpA16 GLU 45 HA 0.02 0.14 0.60 -0.75 4.29 4.30 1cfpA16 GLU 45 HB2 -0.03 0.08 0.12 -0.04 2.09 2.21 1cfpA16 GLU 45 HB3 -0.02 -0.23 0.03 -0.04 1.99 1.72 1cfpA16 GLU 45 HG2 -0.01 0.04 -0.05 -0.04 2.34 2.28 1cfpA16 GLU 45 HG3 -0.04 -0.01 0.00 -0.04 2.34 2.25 1cfpA16 GLU 46 H 0.08 0.10 -0.12 -0.55 8.60 8.12 1cfpA16 GLU 46 HA 0.23 -0.06 0.34 -0.75 4.29 4.04 1cfpA16 GLU 46 HB2 0.15 0.24 -0.20 -0.04 2.09 2.23 1cfpA16 GLU 46 HB3 0.09 0.17 -0.08 -0.04 1.99 2.13 1cfpA16 GLU 46 HG2 0.14 -0.05 0.21 -0.04 2.34 2.60 1cfpA16 GLU 46 HG3 0.22 -0.05 0.09 -0.04 2.34 2.56 1cfpA16 ILE 47 H 0.01 -0.03 -0.70 -0.55 8.25 6.98 1cfpA16 ILE 47 HA 0.03 0.19 0.70 -0.75 4.18 4.35 1cfpA16 ILE 47 HB 0.01 0.20 -0.06 -0.04 1.89 2.00 1cfpA16 ILE 47 HG12 0.01 0.03 0.03 -0.04 1.49 1.52 1cfpA16 ILE 47 HG13 0.00 0.00 -0.02 -0.04 1.21 1.15 1cfpA16 ILE 47 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.73 1cfpA16 ILE 47 HD13 0.00 -0.02 -0.15 -0.04 0.88 0.68 1cfpA16 LYS 48 H -0.05 0.07 0.01 -0.55 8.42 7.90 1cfpA16 LYS 48 HA -0.03 0.06 0.33 -0.75 4.32 3.92 1cfpA16 LYS 48 HB2 -0.12 -0.00 0.06 -0.04 1.87 1.77 1cfpA16 LYS 48 HB3 -0.02 0.06 -0.03 -0.04 1.79 1.75 1cfpA16 LYS 48 HG2 -0.30 -0.00 0.04 -0.04 1.46 1.15 1cfpA16 LYS 48 HG3 -0.10 0.04 0.07 -0.04 1.46 1.43 1cfpA16 LYS 48 HD2 -0.14 0.03 0.01 -0.04 1.69 1.56 1cfpA16 LYS 48 HD3 -0.09 -0.15 0.07 -0.04 1.68 1.47 1cfpA16 LYS 48 HE2 -0.15 -0.01 0.10 -0.04 2.99 2.89 1cfpA16 LYS 48 HE3 -0.36 -0.03 0.12 -0.04 2.99 2.67 1cfpA16 GLU 49 H 0.02 0.00 -1.21 -0.55 8.60 6.87 1cfpA16 GLU 49 HA 0.06 0.17 0.69 -0.75 4.29 4.45 1cfpA16 GLU 49 HB2 0.15 -0.10 0.01 -0.04 2.09 2.11 1cfpA16 GLU 49 HB3 0.05 0.21 -0.21 -0.04 1.99 2.00 1cfpA16 GLU 49 HG2 0.05 -0.03 -0.22 -0.04 2.34 2.10 1cfpA16 GLU 49 HG3 0.31 0.01 -0.12 -0.04 2.34 2.50 1cfpA16 GLN 50 H 0.05 0.25 0.02 -0.55 8.47 8.25 1cfpA16 GLN 50 HA 0.07 0.23 0.49 -0.75 4.36 4.40 1cfpA16 GLN 50 HB2 0.04 -0.08 0.25 -0.04 2.15 2.32 1cfpA16 GLN 50 HB3 0.04 0.03 0.09 -0.04 2.02 2.15 1cfpA16 GLN 50 HG2 0.04 0.06 0.10 -0.04 2.40 2.56 1cfpA16 GLN 50 HG3 0.04 0.18 0.12 -0.04 2.39 2.68 1cfpA16 GLN 50 HE21 0.03 -0.00 0.03 -0.04 6.97 6.99 1cfpA16 GLN 50 HE22 0.02 -0.00 0.03 -0.04 7.69 7.70 1cfpA16 GLU 51 H 0.06 0.18 0.10 -0.55 8.60 8.40 1cfpA16 GLU 51 HA 0.05 0.07 0.38 -0.75 4.29 4.03 1cfpA16 GLU 51 HB2 0.05 0.03 0.16 -0.04 2.09 2.29 1cfpA16 GLU 51 HB3 0.08 0.01 0.09 -0.04 1.99 2.13 1cfpA16 GLU 51 HG2 0.07 0.00 -0.20 -0.04 2.34 2.18 1cfpA16 GLU 51 HG3 0.05 0.01 0.05 -0.04 2.34 2.41 1cfpA16 VAL 52 H 0.12 0.07 -0.56 -0.55 8.24 7.31 1cfpA16 VAL 52 HA 0.06 0.09 0.54 -0.75 4.13 4.06 1cfpA16 VAL 52 HB 0.20 0.06 -0.04 -0.04 2.12 2.30 1cfpA16 VAL 52 HG13 0.10 0.03 0.01 -0.04 0.97 1.07 1cfpA16 VAL 52 HG23 0.23 -0.00 0.00 -0.04 0.95 1.14 1cfpA16 VAL 53 H 0.12 0.37 -0.25 -0.55 8.24 7.93 1cfpA16 VAL 53 HA 0.16 -0.04 0.51 -0.75 4.13 4.01 1cfpA16 VAL 53 HB 0.12 0.10 0.54 -0.04 2.12 2.83 1cfpA16 VAL 53 HG13 0.10 -0.01 -0.06 -0.04 0.97 0.95 1cfpA16 VAL 53 HG23 0.26 -0.02 0.05 -0.04 0.95 1.19 1cfpA16 ASP 54 H 0.07 0.53 -0.28 -0.55 8.40 8.17 1cfpA16 ASP 54 HA 0.05 0.03 0.39 -0.75 4.63 4.35 1cfpA16 ASP 54 HB2 0.04 -0.05 0.05 -0.04 2.71 2.71 1cfpA16 ASP 54 HB3 0.05 0.28 0.22 -0.04 2.70 3.20 1cfpA16 LYS 55 H 0.04 0.39 -0.15 -0.55 8.42 8.15 1cfpA16 LYS 55 HA 0.03 0.02 0.44 -0.75 4.32 4.05 1cfpA16 LYS 55 HB2 -0.00 0.09 0.19 -0.04 1.87 2.11 1cfpA16 LYS 55 HB3 -0.02 0.00 -0.01 -0.04 1.79 1.72 1cfpA16 LYS 55 HG2 -0.04 0.01 0.02 -0.04 1.46 1.41 1cfpA16 LYS 55 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.39 1cfpA16 LYS 55 HD2 0.02 0.11 0.15 -0.04 1.69 1.93 1cfpA16 LYS 55 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.60 1cfpA16 LYS 55 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1cfpA16 LYS 55 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1cfpA16 VAL 56 H 0.06 0.58 -0.33 -0.55 8.24 8.01 1cfpA16 VAL 56 HA 0.13 -0.03 0.29 -0.75 4.13 3.77 1cfpA16 VAL 56 HB 0.08 0.16 0.30 -0.04 2.12 2.62 1cfpA16 VAL 56 HG13 0.03 -0.04 -0.09 -0.04 0.97 0.83 1cfpA16 VAL 56 HG23 -0.07 -0.06 -0.10 -0.04 0.95 0.68 1cfpA16 MET 57 H 0.07 0.54 -0.35 -0.55 8.47 8.18 1cfpA16 MET 57 HA 0.02 -0.01 0.48 -0.75 4.52 4.26 1cfpA16 MET 57 HB2 0.03 0.16 0.09 -0.04 2.15 2.39 1cfpA16 MET 57 HB3 0.01 -0.06 0.02 -0.04 2.03 1.96 1cfpA16 MET 57 HG2 0.07 0.25 0.10 -0.04 2.63 3.00 1cfpA16 MET 57 HG3 0.04 -0.02 0.02 -0.04 2.56 2.56 1cfpA16 MET 57 HE3 0.02 -0.00 -0.03 -0.04 2.10 2.04 1cfpA16 GLU 58 H 0.05 0.36 -0.24 -0.55 8.60 8.22 1cfpA16 GLU 58 HA 0.00 0.01 0.34 -0.75 4.29 3.89 1cfpA16 GLU 58 HB2 0.01 -0.05 0.09 -0.04 2.09 2.10 1cfpA16 GLU 58 HB3 0.03 0.09 0.24 -0.04 1.99 2.31 1cfpA16 GLU 58 HG2 0.02 -0.09 0.06 -0.04 2.34 2.29 1cfpA16 GLU 58 HG3 0.05 0.10 0.05 -0.04 2.34 2.50 1cfpA16 THR 59 H 0.07 0.41 -0.40 -0.55 8.28 7.82 1cfpA16 THR 59 HA -0.02 0.12 0.64 -0.75 4.39 4.37 1cfpA16 THR 59 HB 0.26 0.13 0.08 -0.04 4.32 4.76 1cfpA16 THR 59 HG23 -0.02 -0.03 -0.07 -0.04 1.22 1.06 1cfpA16 LEU 60 H -0.15 0.38 -0.04 -0.55 8.37 8.02 1cfpA16 LEU 60 HA -0.48 0.01 0.51 -0.75 4.35 3.64 1cfpA16 LEU 60 HB2 -0.53 0.19 0.19 -0.04 1.64 1.45 1cfpA16 LEU 60 HB3 -0.15 0.02 0.07 -0.04 1.64 1.54 1cfpA16 LEU 60 HG -0.42 -0.12 0.20 -0.04 1.64 1.26 1cfpA16 LEU 60 HD13 -0.12 -0.02 -0.01 -0.04 0.93 0.74 1cfpA16 LEU 60 HD23 -0.10 -0.04 0.02 -0.04 0.89 0.73 1cfpA16 ASP 61 H -0.09 0.56 -0.41 -0.55 8.40 7.91 1cfpA16 ASP 61 HA -0.06 0.02 0.58 -0.75 4.63 4.42 1cfpA16 ASP 61 HB2 -0.03 0.02 0.03 -0.04 2.71 2.69 1cfpA16 ASP 61 HB3 -0.03 0.07 -0.04 -0.04 2.70 2.66 1cfpA16 SER 62 H -0.09 0.30 -0.58 -0.55 8.46 7.55 1cfpA16 SER 62 HA -0.04 0.06 0.24 -0.75 4.49 4.00 1cfpA16 SER 62 HB2 -0.05 -0.17 -0.41 -0.04 3.95 3.28 1cfpA16 SER 62 HB3 -0.05 0.06 0.04 -0.04 3.93 3.94 1cfpA16 ASP 63 H -0.06 0.07 -0.94 -0.55 8.40 6.92 1cfpA16 ASP 63 HA -0.04 -0.12 0.26 -0.75 4.63 3.97 1cfpA16 ASP 63 HB2 -0.03 0.25 -0.12 -0.04 2.71 2.77 1cfpA16 ASP 63 HB3 -0.02 0.07 0.11 -0.04 2.70 2.81 1cfpA16 GLY 64 H -0.04 0.02 -0.11 -0.55 8.43 7.76 1cfpA16 GLY 64 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 1cfpA16 GLY 64 HA3 -0.02 0.30 0.93 -0.51 4.01 4.71 1cfpA16 ASP 65 H -0.02 0.41 -0.12 -0.55 8.40 8.12 1cfpA16 ASP 65 HA -0.02 0.06 0.49 -0.75 4.63 4.41 1cfpA16 ASP 65 HB2 -0.02 0.10 0.13 -0.04 2.71 2.88 1cfpA16 ASP 65 HB3 -0.01 0.01 0.23 -0.04 2.70 2.88 1cfpA16 GLY 66 H -0.04 0.27 -0.96 -0.55 8.43 7.16 1cfpA16 GLY 66 HA2 -0.03 0.13 0.53 -0.51 4.01 4.12 1cfpA16 GLY 66 HA3 -0.06 0.08 0.25 -0.51 4.01 3.77 1cfpA16 GLU 67 H -0.03 0.14 0.03 -0.55 8.60 8.20 1cfpA16 GLU 67 HA -0.05 -0.11 0.66 -0.75 4.29 4.04 1cfpA16 GLU 67 HB2 -0.02 0.39 0.24 -0.04 2.09 2.66 1cfpA16 GLU 67 HB3 -0.03 0.03 0.16 -0.04 1.99 2.11 1cfpA16 GLU 67 HG2 -0.02 0.07 0.08 -0.04 2.34 2.43 1cfpA16 GLU 67 HG3 -0.02 -0.13 -0.05 -0.04 2.34 2.10 1cfpA16 CYS 68 H -0.02 0.39 -0.51 -0.55 8.50 7.82 1cfpA16 CYS 68 HA 0.06 0.22 0.57 -0.75 4.58 4.68 1cfpA16 CYS 68 HB2 -0.02 0.09 -0.27 -0.04 2.97 2.72 1cfpA16 CYS 68 HB3 -0.02 -0.19 -0.24 -0.04 2.97 2.48 1cfpA16 ASP 69 H 0.04 0.31 -0.34 -0.55 8.40 7.86 1cfpA16 ASP 69 HA -0.03 0.15 0.71 -0.75 4.63 4.70 1cfpA16 ASP 69 HB2 -0.07 0.04 0.04 -0.04 2.71 2.68 1cfpA16 ASP 69 HB3 -0.35 0.02 0.14 -0.04 2.70 2.46 1cfpA16 PHE 70 H -1.85 0.29 0.17 -0.55 8.34 6.40 1cfpA16 PHE 70 HA -0.39 0.09 0.34 -0.75 4.62 3.91 1cfpA16 PHE 70 HB2 -0.17 -0.13 0.18 -0.04 3.15 2.99 1cfpA16 PHE 70 HB3 -0.24 0.09 0.08 -0.04 3.06 2.95 1cfpA16 PHE 70 HD2 -1.29 -0.02 0.08 -0.04 7.28 6.01 1cfpA16 PHE 70 HE2 -0.47 -0.00 0.05 -0.04 7.38 6.91 1cfpA16 PHE 70 HZ -0.04 -0.00 0.11 -0.04 7.32 7.35 1cfpA16 GLN 71 H 0.15 0.15 -0.05 -0.55 8.47 8.17 1cfpA16 GLN 71 HA 0.06 0.07 0.33 -0.75 4.36 4.07 1cfpA16 GLN 71 HB2 0.04 0.07 0.06 -0.04 2.15 2.28 1cfpA16 GLN 71 HB3 0.06 0.01 0.09 -0.04 2.02 2.14 1cfpA16 GLN 71 HG2 0.04 0.04 -0.04 -0.04 2.40 2.40 1cfpA16 GLN 71 HG3 0.05 -0.20 -0.14 -0.04 2.39 2.05 1cfpA16 GLN 71 HE21 0.02 -0.06 -0.11 -0.04 6.97 6.77 1cfpA16 GLN 71 HE22 0.02 0.06 -0.11 -0.04 7.69 7.63 1cfpA16 GLU 72 H 0.12 0.23 -0.83 -0.55 8.60 7.57 1cfpA16 GLU 72 HA 0.10 0.09 0.60 -0.75 4.29 4.32 1cfpA16 GLU 72 HB2 0.14 -0.20 0.12 -0.04 2.09 2.10 1cfpA16 GLU 72 HB3 0.06 0.26 0.15 -0.04 1.99 2.42 1cfpA16 GLU 72 HG2 0.05 -0.06 -0.17 -0.04 2.34 2.11 1cfpA16 GLU 72 HG3 0.03 -0.23 -0.02 -0.04 2.34 2.08 1cfpA16 PHE 73 H 0.41 0.69 -0.16 -0.55 8.34 8.72 1cfpA16 PHE 73 HA 0.08 -0.02 0.27 -0.75 4.62 4.20 1cfpA16 PHE 73 HB2 -0.14 0.02 -0.05 -0.04 3.15 2.94 1cfpA16 PHE 73 HB3 0.45 0.04 -0.03 -0.04 3.06 3.47 1cfpA16 PHE 73 HD2 -0.16 -0.05 -0.11 -0.04 7.28 6.92 1cfpA16 PHE 73 HE2 -0.06 -0.01 -0.08 -0.04 7.38 7.19 1cfpA16 PHE 73 HZ -0.09 0.03 -0.04 -0.04 7.32 7.18 1cfpA16 MET 74 H -0.00 0.46 -0.18 -0.55 8.47 8.19 1cfpA16 MET 74 HA -0.40 0.03 0.29 -0.75 4.52 3.69 1cfpA16 MET 74 HB2 -0.06 0.07 0.00 -0.04 2.15 2.12 1cfpA16 MET 74 HB3 -0.11 0.01 -0.03 -0.04 2.03 1.86 1cfpA16 MET 74 HG2 -0.33 0.01 -0.03 -0.04 2.63 2.24 1cfpA16 MET 74 HG3 -0.97 -0.08 -0.07 -0.04 2.56 1.40 1cfpA16 MET 74 HE3 -0.04 -0.01 0.00 -0.04 2.10 2.01 1cfpA16 ALA 75 H 0.08 0.11 -0.80 -0.55 8.40 7.24 1cfpA16 ALA 75 HA 0.03 0.02 0.42 -0.75 4.34 4.05 1cfpA16 ALA 75 HB3 0.08 -0.02 0.29 -0.04 1.41 1.72 1cfpA16 PHE 76 H 0.24 0.42 0.14 -0.55 8.34 8.59 1cfpA16 PHE 76 HA 0.00 0.00 0.33 -0.75 4.62 4.20 1cfpA16 PHE 76 HB2 0.02 0.02 0.06 -0.04 3.15 3.20 1cfpA16 PHE 76 HB3 0.06 0.00 0.05 -0.04 3.06 3.13 1cfpA16 PHE 76 HD2 -0.02 -0.02 -0.10 -0.04 7.28 7.10 1cfpA16 PHE 76 HE2 -0.09 0.08 -0.01 -0.04 7.38 7.31 1cfpA16 PHE 76 HZ -0.14 0.03 -0.02 -0.04 7.32 7.14 1cfpA16 VAL 77 H 0.24 0.47 -0.17 -0.55 8.24 8.23 1cfpA16 VAL 77 HA -0.11 -0.07 0.29 -0.75 4.13 3.49 1cfpA16 VAL 77 HB 0.43 0.07 0.10 -0.04 2.12 2.68 1cfpA16 VAL 77 HG13 -0.01 -0.06 -0.14 -0.04 0.97 0.72 1cfpA16 VAL 77 HG23 0.21 -0.03 -0.02 -0.04 0.95 1.06 1cfpA16 ALA 78 H 0.04 0.36 -0.76 -0.55 8.40 7.50 1cfpA16 ALA 78 HA 0.28 -0.06 0.46 -0.75 4.34 4.28 1cfpA16 ALA 78 HB3 0.01 0.07 0.20 -0.04 1.41 1.65 1cfpA16 MET 79 H -0.03 0.67 0.15 -0.55 8.47 8.71 1cfpA16 MET 79 HA -0.08 0.00 0.29 -0.75 4.52 3.98 1cfpA16 MET 79 HB2 0.02 -0.00 0.03 -0.04 2.15 2.16 1cfpA16 MET 79 HB3 -0.05 0.00 -0.03 -0.04 2.03 1.90 1cfpA16 MET 79 HG2 -0.05 0.01 0.01 -0.04 2.63 2.55 1cfpA16 MET 79 HG3 -0.03 -0.01 0.00 -0.04 2.56 2.48 1cfpA16 MET 79 HE3 0.06 -0.01 -0.06 -0.04 2.10 2.05 1cfpA16 ILE 80 H -0.30 0.72 -0.55 -0.55 8.25 7.58 1cfpA16 ILE 80 HA -0.14 0.05 0.47 -0.75 4.18 3.81 1cfpA16 ILE 80 HB -0.39 0.08 0.09 -0.04 1.89 1.63 1cfpA16 ILE 80 HG12 -1.24 0.20 -0.06 -0.04 1.49 0.34 1cfpA16 ILE 80 HG13 -2.17 -0.10 -0.18 -0.04 1.21 -1.27 1cfpA16 ILE 80 HG23 -0.73 -0.03 -0.07 -0.04 0.93 0.06 1cfpA16 ILE 80 HD13 -0.45 0.01 -0.05 -0.04 0.88 0.35 1cfpA16 THR 81 H 0.03 0.70 0.10 -0.55 8.28 8.56 1cfpA16 THR 81 HA 0.23 -0.09 0.37 -0.75 4.39 4.14 1cfpA16 THR 81 HB 0.41 0.10 0.33 -0.04 4.32 5.12 1cfpA16 THR 81 HG23 0.08 -0.04 -0.07 -0.04 1.22 1.15 1cfpA16 THR 82 H 0.22 0.50 -0.98 -0.55 8.28 7.47 1cfpA16 THR 82 HA 0.44 -0.07 0.33 -0.75 4.39 4.33 1cfpA16 THR 82 HB 0.06 -0.03 -0.09 -0.04 4.32 4.21 1cfpA16 THR 82 HG23 -0.08 -0.07 -0.17 -0.04 1.22 0.86 1cfpA16 ALA 83 H 0.23 0.96 -0.40 -0.55 8.40 8.64 1cfpA16 ALA 83 HA 0.41 0.00 0.47 -0.75 4.34 4.47 1cfpA16 ALA 83 HB3 0.25 -0.03 0.03 -0.04 1.41 1.62 1cfpA16 CYS 84 H 0.17 0.37 -0.33 -0.55 8.50 8.16 1cfpA16 CYS 84 HA 0.09 -0.03 0.29 -0.75 4.58 4.18 1cfpA16 CYS 84 HB2 0.22 0.04 0.14 -0.04 2.97 3.33 1cfpA16 CYS 84 HB3 0.14 0.04 0.12 -0.04 2.97 3.23 1cfpA16 HIS 85 H -0.02 0.13 -0.07 -0.55 8.41 7.90 1cfpA16 HIS 85 HA -0.11 0.09 0.42 -0.75 4.63 4.27 1cfpA16 HIS 85 HB2 -0.00 0.21 -0.47 -0.04 3.26 2.96 1cfpA16 HIS 85 HB3 0.01 -0.24 0.07 -0.04 3.20 3.00 1cfpA16 HIS 85 HD2 -0.03 0.07 0.10 -0.04 6.97 7.06 1cfpA16 HIS 85 HE1 -0.03 -0.03 -0.02 -0.04 7.75 7.63 1cfpA16 GLU 86 H 0.22 0.02 0.08 -0.55 8.60 8.38 1cfpA16 GLU 86 HA 0.12 0.08 0.38 -0.75 4.29 4.12 1cfpA16 GLU 86 HB2 0.31 -0.03 0.09 -0.04 2.09 2.42 1cfpA16 GLU 86 HB3 0.27 -0.07 0.13 -0.04 1.99 2.28 1cfpA16 GLU 86 HG2 0.11 0.03 0.07 -0.04 2.34 2.51 1cfpA16 GLU 86 HG3 0.10 -0.01 0.06 -0.04 2.34 2.45 1cfpA16 PHE 87 H 0.22 0.02 0.11 -0.55 8.34 8.13 1cfpA16 PHE 87 HA 0.07 0.02 0.26 -0.75 4.62 4.22 1cfpA16 PHE 87 HB2 0.03 -0.04 0.14 -0.04 3.15 3.24 1cfpA16 PHE 87 HB3 -0.01 -0.04 -0.01 -0.04 3.06 2.96 1cfpA16 PHE 87 HD2 -0.17 -0.20 -0.31 -0.04 7.28 6.56 1cfpA16 PHE 87 HE2 -1.17 -0.06 -0.10 -0.04 7.38 6.00 1cfpA16 PHE 87 HZ -0.22 0.11 -0.01 -0.04 7.32 7.16 1cfpA16 PHE 88 H 0.70 -0.01 0.09 -0.55 8.34 8.58 1cfpA16 PHE 88 HA 0.01 -0.05 0.35 -0.75 4.62 4.17 1cfpA16 PHE 88 HB2 -1.58 0.04 -0.16 -0.04 3.15 1.41 1cfpA16 PHE 88 HB3 -0.26 0.10 0.06 -0.04 3.06 2.92 1cfpA16 PHE 88 HD2 0.24 -0.02 -0.18 -0.04 7.28 7.28 1cfpA16 PHE 88 HE2 0.14 -0.01 -0.02 -0.04 7.38 7.44 1cfpA16 PHE 88 HZ 0.09 -0.03 -0.03 -0.04 7.32 7.32 1cfpA16 GLU 89 H -0.26 0.03 0.09 -0.55 8.60 7.92 1cfpA16 GLU 89 HA -0.17 0.03 0.43 -0.75 4.29 3.83 1cfpA16 GLU 89 HB2 -0.08 0.18 -0.63 -0.04 2.09 1.52 1cfpA16 GLU 89 HB3 -0.04 -0.13 0.15 -0.04 1.99 1.92 1cfpA16 GLU 89 HG2 -0.10 -0.10 0.08 -0.04 2.34 2.17 1cfpA16 GLU 89 HG3 -0.19 0.12 0.13 -0.04 2.34 2.36 1cfpA16 HIS 90 H -0.09 0.14 0.14 -0.55 8.41 8.05 1cfpA16 HIS 90 HA -0.06 0.09 0.42 -0.75 4.63 4.32 1cfpA16 HIS 90 HB2 -0.06 -0.02 0.09 -0.04 3.26 3.24 1cfpA16 HIS 90 HB3 -0.04 -0.03 0.05 -0.04 3.20 3.14 1cfpA16 HIS 90 HD2 -0.06 -0.00 -0.23 -0.04 6.97 6.64 1cfpA16 HIS 90 HE1 -0.00 -0.13 -0.04 -0.04 7.75 7.53 1cfpA16 GLU 91 H 0.01 0.09 -0.30 -0.55 8.60 7.85 1cfpA16 GLU 91 HA -0.00 0.13 0.10 -0.75 4.29 3.76 1cfpA16 GLU 91 HB2 0.01 0.29 0.21 -0.04 2.09 2.55 1cfpA16 GLU 91 HB3 0.02 -0.10 -0.37 -0.04 1.99 1.50 1cfpA16 GLU 91 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.27 1cfpA16 GLU 91 HG3 -0.00 0.01 0.04 -0.04 2.34 2.34