============================================================================= 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 -2.551 9.402 -6.356 -99.200 -91.000 HIS 16 0.900 -3.882 15.295 1.811 -99.200 -91.000 TYR 18 0.840 4.137 10.692 -3.237 -99.200 -91.000 HIS 26 0.900 -8.211 15.118 -4.840 -99.200 -91.000 HIS 43 0.900 19.024 1.590 -3.314 -99.200 -91.000 PHE 44 1.000 14.553 1.859 -9.630 -99.200 -91.000 PHE 71 1.000 -7.043 9.529 -6.567 -99.200 -91.000 PHE 74 1.000 1.621 6.077 -5.955 -99.200 -91.000 PHE 77 1.000 6.687 5.533 -12.731 -99.200 -91.000 HIS 86 0.900 19.016 -5.236 -7.788 -99.200 -91.000 PHE 88 1.000 7.752 -11.459 -6.165 -99.200 -91.000 PHE 89 1.000 7.041 -6.574 -6.969 -99.200 -91.000 HIS 91 0.900 12.132 -11.913 -14.075 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfpA3 MET 0 HA -0.04 0.01 0.22 -0.75 4.52 3.96 1cfpA3 MET 0 HB2 -0.04 0.01 0.04 -0.04 2.15 2.13 1cfpA3 MET 0 HB3 -0.03 0.06 0.07 -0.04 2.03 2.08 1cfpA3 MET 0 HG2 -0.02 -0.14 -0.02 -0.04 2.63 2.41 1cfpA3 MET 0 HG3 -0.02 0.01 -0.14 -0.04 2.56 2.36 1cfpA3 MET 0 HE3 -0.02 -0.02 0.04 -0.04 2.10 2.06 1cfpA3 SER 1 H -0.02 0.35 0.11 -0.55 8.46 8.35 1cfpA3 SER 1 HA -0.01 0.03 0.40 -0.75 4.49 4.15 1cfpA3 SER 1 HB2 -0.01 0.06 0.10 -0.04 3.95 4.06 1cfpA3 SER 1 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.93 1cfpA3 GLU 2 H -0.02 0.15 -0.68 -0.55 8.60 7.50 1cfpA3 GLU 2 HA -0.01 0.06 0.29 -0.75 4.29 3.87 1cfpA3 GLU 2 HB2 -0.02 -0.02 0.04 -0.04 2.09 2.05 1cfpA3 GLU 2 HB3 -0.01 0.05 -0.02 -0.04 1.99 1.96 1cfpA3 GLU 2 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 1cfpA3 GLU 2 HG3 -0.02 0.06 0.01 -0.04 2.34 2.35 1cfpA3 LEU 3 H -0.01 0.27 -0.15 -0.55 8.37 7.93 1cfpA3 LEU 3 HA 0.01 0.06 0.39 -0.75 4.35 4.04 1cfpA3 LEU 3 HB2 0.00 0.03 0.08 -0.04 1.64 1.71 1cfpA3 LEU 3 HB3 -0.01 0.11 0.14 -0.04 1.64 1.83 1cfpA3 LEU 3 HG 0.02 0.03 -0.04 -0.04 1.64 1.61 1cfpA3 LEU 3 HD13 -0.00 -0.04 -0.20 -0.04 0.93 0.64 1cfpA3 LEU 3 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 1cfpA3 GLU 4 H -0.01 0.19 -0.27 -0.55 8.60 7.97 1cfpA3 GLU 4 HA -0.00 0.01 0.41 -0.75 4.29 3.95 1cfpA3 GLU 4 HB2 -0.01 0.16 0.27 -0.04 2.09 2.47 1cfpA3 GLU 4 HB3 -0.01 -0.00 0.06 -0.04 1.99 2.00 1cfpA3 GLU 4 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.34 1cfpA3 GLU 4 HG3 -0.01 0.01 0.04 -0.04 2.34 2.34 1cfpA3 LYS 5 H -0.00 0.70 -0.04 -0.55 8.42 8.52 1cfpA3 LYS 5 HA -0.00 -0.02 0.36 -0.75 4.32 3.90 1cfpA3 LYS 5 HB2 -0.00 0.20 0.11 -0.04 1.87 2.13 1cfpA3 LYS 5 HB3 -0.00 -0.03 0.05 -0.04 1.79 1.77 1cfpA3 LYS 5 HG2 -0.01 -0.09 0.05 -0.04 1.46 1.37 1cfpA3 LYS 5 HG3 -0.01 -0.00 -0.09 -0.04 1.46 1.32 1cfpA3 LYS 5 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 1cfpA3 LYS 5 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1cfpA3 LYS 5 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1cfpA3 LYS 5 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1cfpA3 ALA 6 H 0.00 0.30 -0.70 -0.55 8.40 7.46 1cfpA3 ALA 6 HA 0.02 0.01 0.42 -0.75 4.34 4.03 1cfpA3 ALA 6 HB3 0.02 -0.00 0.16 -0.04 1.41 1.55 1cfpA3 VAL 7 H 0.01 0.61 0.03 -0.55 8.24 8.34 1cfpA3 VAL 7 HA 0.01 -0.05 0.41 -0.75 4.13 3.75 1cfpA3 VAL 7 HB -0.00 0.16 0.38 -0.04 2.12 2.61 1cfpA3 VAL 7 HG13 -0.01 -0.03 -0.08 -0.04 0.97 0.81 1cfpA3 VAL 7 HG23 -0.01 -0.02 0.04 -0.04 0.95 0.91 1cfpA3 VAL 8 H -0.00 0.54 -0.11 -0.55 8.24 8.12 1cfpA3 VAL 8 HA -0.01 -0.02 0.36 -0.75 4.13 3.70 1cfpA3 VAL 8 HB -0.00 0.25 0.12 -0.04 2.12 2.45 1cfpA3 VAL 8 HG13 -0.01 -0.02 0.02 -0.04 0.97 0.92 1cfpA3 VAL 8 HG23 -0.01 0.00 0.01 -0.04 0.95 0.91 1cfpA3 ALA 9 H 0.01 0.30 -0.84 -0.55 8.40 7.32 1cfpA3 ALA 9 HA 0.00 0.03 0.59 -0.75 4.34 4.21 1cfpA3 ALA 9 HB3 0.01 0.02 0.16 -0.04 1.41 1.57 1cfpA3 LEU 10 H 0.05 0.63 0.14 -0.55 8.37 8.64 1cfpA3 LEU 10 HA 0.19 -0.06 0.42 -0.75 4.35 4.15 1cfpA3 LEU 10 HB2 0.06 0.18 0.20 -0.04 1.64 2.04 1cfpA3 LEU 10 HB3 0.24 -0.11 0.06 -0.04 1.64 1.79 1cfpA3 LEU 10 HG 0.05 0.27 0.02 -0.04 1.64 1.94 1cfpA3 LEU 10 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.81 1cfpA3 LEU 10 HD23 0.19 -0.03 -0.06 -0.04 0.89 0.95 1cfpA3 ILE 11 H 0.02 0.46 -0.41 -0.55 8.25 7.76 1cfpA3 ILE 11 HA -0.07 -0.04 0.33 -0.75 4.18 3.64 1cfpA3 ILE 11 HB -0.05 -0.04 0.07 -0.04 1.89 1.83 1cfpA3 ILE 11 HG12 -0.01 0.03 0.14 -0.04 1.49 1.61 1cfpA3 ILE 11 HG13 0.01 -0.13 0.06 -0.04 1.21 1.10 1cfpA3 ILE 11 HG23 -0.05 -0.01 0.06 -0.04 0.93 0.89 1cfpA3 ILE 11 HD13 0.02 -0.04 -0.25 -0.04 0.88 0.56 1cfpA3 ASP 12 H 0.03 0.36 -0.55 -0.55 8.40 7.70 1cfpA3 ASP 12 HA 0.05 0.05 0.51 -0.75 4.63 4.48 1cfpA3 ASP 12 HB2 -0.01 0.14 0.30 -0.04 2.71 3.10 1cfpA3 ASP 12 HB3 -0.04 -0.05 0.03 -0.04 2.70 2.60 1cfpA3 VAL 13 H 0.02 0.60 0.11 -0.55 8.24 8.42 1cfpA3 VAL 13 HA -0.36 0.00 0.37 -0.75 4.13 3.39 1cfpA3 VAL 13 HB 0.15 0.01 0.22 -0.04 2.12 2.46 1cfpA3 VAL 13 HG13 -0.42 -0.02 -0.03 -0.04 0.97 0.46 1cfpA3 VAL 13 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 1cfpA3 PHE 14 H 0.23 0.90 -0.07 -0.55 8.34 8.85 1cfpA3 PHE 14 HA 0.16 -0.09 0.24 -0.75 4.62 4.18 1cfpA3 PHE 14 HB2 -0.04 0.18 0.07 -0.04 3.15 3.32 1cfpA3 PHE 14 HB3 0.06 0.06 -0.11 -0.04 3.06 3.03 1cfpA3 PHE 14 HD2 0.31 0.05 -0.11 -0.04 7.28 7.49 1cfpA3 PHE 14 HE2 0.43 0.01 -0.12 -0.04 7.38 7.66 1cfpA3 PHE 14 HZ 0.44 0.02 -0.85 -0.04 7.32 6.89 1cfpA3 HIS 15 H 0.24 0.30 -0.52 -0.55 8.41 7.89 1cfpA3 HIS 15 HA 0.16 -0.01 0.30 -0.75 4.63 4.32 1cfpA3 HIS 15 HB2 0.03 0.07 0.25 -0.04 3.26 3.58 1cfpA3 HIS 15 HB3 -0.00 0.13 0.21 -0.04 3.20 3.50 1cfpA3 HIS 15 HD2 0.04 0.09 -0.27 -0.04 6.97 6.79 1cfpA3 HIS 15 HE1 0.04 -0.05 0.01 -0.04 7.75 7.71 1cfpA3 GLN 16 H 0.07 0.37 -0.18 -0.55 8.47 8.18 1cfpA3 GLN 16 HA 0.13 0.14 0.14 -0.75 4.36 4.01 1cfpA3 GLN 16 HB2 -0.18 0.09 0.18 -0.04 2.15 2.21 1cfpA3 GLN 16 HB3 -0.10 -0.07 0.09 -0.04 2.02 1.90 1cfpA3 GLN 16 HG2 0.04 0.03 0.05 -0.04 2.40 2.49 1cfpA3 GLN 16 HG3 -0.03 0.00 0.03 -0.04 2.39 2.35 1cfpA3 GLN 16 HE21 0.08 -0.01 -0.06 -0.04 6.97 6.94 1cfpA3 GLN 16 HE22 0.06 -0.02 -0.02 -0.04 7.69 7.67 1cfpA3 TYR 17 H -0.16 0.34 0.04 -0.55 8.29 7.96 1cfpA3 TYR 17 HA -0.11 -0.08 0.31 -0.75 4.56 3.92 1cfpA3 TYR 17 HB2 -0.31 0.14 0.05 -0.04 3.06 2.89 1cfpA3 TYR 17 HB3 -0.48 -0.11 -0.09 -0.04 2.98 2.26 1cfpA3 TYR 17 HD2 -0.51 -0.05 -0.10 -0.04 7.15 6.45 1cfpA3 TYR 17 HE2 -0.21 -0.00 -0.05 -0.04 6.85 6.55 1cfpA3 SER 18 H 0.20 1.04 -0.19 -0.55 8.46 8.97 1cfpA3 SER 18 HA 0.17 0.14 0.67 -0.75 4.49 4.71 1cfpA3 SER 18 HB2 0.63 0.18 -0.01 -0.04 3.95 4.71 1cfpA3 SER 18 HB3 0.41 0.10 0.09 -0.04 3.93 4.49 1cfpA3 GLY 19 H 0.15 0.36 -0.28 -0.55 8.43 8.11 1cfpA3 GLY 19 HA2 0.06 0.26 0.87 -0.51 4.01 4.69 1cfpA3 GLY 19 HA3 0.03 -0.09 0.50 -0.51 4.01 3.93 1cfpA3 ARG 20 H 0.08 0.15 0.04 -0.55 8.46 8.17 1cfpA3 ARG 20 HA 0.09 0.14 0.83 -0.75 4.34 4.64 1cfpA3 ARG 20 HB2 0.07 -0.07 0.09 -0.04 1.90 1.95 1cfpA3 ARG 20 HB3 0.10 -0.22 -0.14 -0.04 1.80 1.49 1cfpA3 ARG 20 HG2 0.10 0.25 -0.15 -0.04 1.67 1.83 1cfpA3 ARG 20 HG3 0.06 -0.12 -0.08 -0.04 1.67 1.49 1cfpA3 ARG 20 HD2 0.06 -0.01 -0.08 -0.04 3.22 3.15 1cfpA3 ARG 20 HD3 0.08 -0.06 -0.08 -0.04 3.22 3.13 1cfpA3 GLU 21 H 0.05 0.10 -0.13 -0.55 8.60 8.08 1cfpA3 GLU 21 HA 0.03 0.07 0.40 -0.75 4.29 4.03 1cfpA3 GLU 21 HB2 0.03 0.09 -0.64 -0.04 2.09 1.53 1cfpA3 GLU 21 HB3 0.02 -0.07 -0.12 -0.04 1.99 1.78 1cfpA3 GLU 21 HG2 0.02 -0.03 0.12 -0.04 2.34 2.41 1cfpA3 GLU 21 HG3 0.02 0.09 0.15 -0.04 2.34 2.56 1cfpA3 GLY 22 H 0.03 0.04 0.11 -0.55 8.43 8.07 1cfpA3 GLY 22 HA2 0.01 0.17 0.61 -0.51 4.01 4.29 1cfpA3 GLY 22 HA3 0.01 -0.09 0.38 -0.51 4.01 3.80 1cfpA3 ASP 23 H -0.00 0.02 0.16 -0.55 8.40 8.03 1cfpA3 ASP 23 HA -0.02 -0.06 0.38 -0.75 4.63 4.18 1cfpA3 ASP 23 HB2 0.03 -0.01 -0.44 -0.04 2.71 2.25 1cfpA3 ASP 23 HB3 0.04 0.06 0.22 -0.04 2.70 2.98 1cfpA3 LYS 24 H -0.03 -0.08 0.14 -0.55 8.42 7.90 1cfpA3 LYS 24 HA -0.13 0.28 0.93 -0.75 4.32 4.65 1cfpA3 LYS 24 HB2 -0.22 -0.11 0.17 -0.04 1.87 1.66 1cfpA3 LYS 24 HB3 -0.72 0.01 0.13 -0.04 1.79 1.17 1cfpA3 LYS 24 HG2 -0.11 -0.05 -0.43 -0.04 1.46 0.83 1cfpA3 LYS 24 HG3 -0.18 -0.03 -0.04 -0.04 1.46 1.17 1cfpA3 LYS 24 HD2 -0.28 -0.04 0.03 -0.04 1.69 1.37 1cfpA3 LYS 24 HD3 -0.11 0.26 0.08 -0.04 1.68 1.87 1cfpA3 LYS 24 HE2 -0.06 0.00 -0.04 -0.04 2.99 2.85 1cfpA3 LYS 24 HE3 -0.09 -0.05 -0.02 -0.04 2.99 2.78 1cfpA3 HIS 25 H -0.22 0.08 0.09 -0.55 8.41 7.81 1cfpA3 HIS 25 HA 0.28 0.30 0.83 -0.75 4.63 5.28 1cfpA3 HIS 25 HB2 -0.29 -0.04 0.21 -0.04 3.26 3.09 1cfpA3 HIS 25 HB3 -0.05 -0.03 0.16 -0.04 3.20 3.24 1cfpA3 HIS 25 HD2 -0.07 -0.03 0.02 -0.04 6.97 6.85 1cfpA3 HIS 25 HE1 -0.01 0.06 -0.06 -0.04 7.75 7.69 1cfpA3 LYS 26 H 0.23 0.44 -0.12 -0.55 8.42 8.41 1cfpA3 LYS 26 HA 0.34 0.00 0.64 -0.75 4.32 4.55 1cfpA3 LYS 26 HB2 0.01 -0.00 -0.35 -0.04 1.87 1.49 1cfpA3 LYS 26 HB3 0.06 -0.00 -0.11 -0.04 1.79 1.69 1cfpA3 LYS 26 HG2 0.10 -0.11 -0.11 -0.04 1.46 1.31 1cfpA3 LYS 26 HG3 0.02 0.04 -0.08 -0.04 1.46 1.41 1cfpA3 LYS 26 HD2 0.07 0.04 -0.50 -0.04 1.69 1.26 1cfpA3 LYS 26 HD3 0.08 -0.13 -0.26 -0.04 1.68 1.33 1cfpA3 LYS 26 HE2 0.02 0.13 -0.03 -0.04 2.99 3.06 1cfpA3 LYS 26 HE3 0.01 0.01 -0.04 -0.04 2.99 2.94 1cfpA3 LEU 27 H 0.21 0.40 -0.06 -0.55 8.37 8.38 1cfpA3 LEU 27 HA 0.04 0.26 0.97 -0.75 4.35 4.87 1cfpA3 LEU 27 HB2 0.06 0.28 0.14 -0.04 1.64 2.07 1cfpA3 LEU 27 HB3 -0.08 -0.12 -0.07 -0.04 1.64 1.34 1cfpA3 LEU 27 HG 0.02 0.26 -0.57 -0.04 1.64 1.31 1cfpA3 LEU 27 HD13 -0.50 0.01 -0.21 -0.04 0.93 0.19 1cfpA3 LEU 27 HD23 -0.31 0.01 -0.22 -0.04 0.89 0.33 1cfpA3 LYS 28 H -0.02 0.17 0.20 -0.55 8.42 8.21 1cfpA3 LYS 28 HA -0.02 0.22 0.72 -0.75 4.32 4.49 1cfpA3 LYS 28 HB2 -0.02 -0.14 0.14 -0.04 1.87 1.81 1cfpA3 LYS 28 HB3 -0.02 0.07 0.13 -0.04 1.79 1.94 1cfpA3 LYS 28 HG2 0.00 0.09 -0.27 -0.04 1.46 1.24 1cfpA3 LYS 28 HG3 0.00 0.05 -0.01 -0.04 1.46 1.46 1cfpA3 LYS 28 HD2 -0.01 0.05 0.03 -0.04 1.69 1.71 1cfpA3 LYS 28 HD3 -0.00 0.05 -0.01 -0.04 1.68 1.67 1cfpA3 LYS 28 HE2 -0.00 0.04 0.01 -0.04 2.99 2.99 1cfpA3 LYS 28 HE3 -0.01 -0.12 0.03 -0.04 2.99 2.85 1cfpA3 LYS 29 H -0.05 0.23 0.15 -0.55 8.42 8.20 1cfpA3 LYS 29 HA -0.12 0.09 0.30 -0.75 4.32 3.83 1cfpA3 LYS 29 HB2 -0.05 -0.02 0.13 -0.04 1.87 1.89 1cfpA3 LYS 29 HB3 -0.07 0.09 0.02 -0.04 1.79 1.79 1cfpA3 LYS 29 HG2 -0.10 0.17 0.08 -0.04 1.46 1.57 1cfpA3 LYS 29 HG3 -0.08 -0.21 0.18 -0.04 1.46 1.31 1cfpA3 LYS 29 HD2 -0.05 0.08 0.10 -0.04 1.69 1.77 1cfpA3 LYS 29 HD3 -0.04 -0.01 0.09 -0.04 1.68 1.68 1cfpA3 LYS 29 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.88 1cfpA3 LYS 29 HE3 -0.04 0.07 0.02 -0.04 2.99 2.99 1cfpA3 SER 30 H -0.05 -0.08 -0.75 -0.55 8.46 7.04 1cfpA3 SER 30 HA -0.04 0.15 0.49 -0.75 4.49 4.34 1cfpA3 SER 30 HB2 -0.03 -0.10 0.09 -0.04 3.95 3.87 1cfpA3 SER 30 HB3 -0.03 0.08 -0.02 -0.04 3.93 3.92 1cfpA3 GLU 31 H -0.05 -0.00 0.07 -0.55 8.60 8.07 1cfpA3 GLU 31 HA -0.08 0.08 0.40 -0.75 4.29 3.95 1cfpA3 GLU 31 HB2 -0.06 -0.36 0.31 -0.04 2.09 1.95 1cfpA3 GLU 31 HB3 -0.11 0.13 0.07 -0.04 1.99 2.05 1cfpA3 GLU 31 HG2 -0.01 0.12 0.12 -0.04 2.34 2.53 1cfpA3 GLU 31 HG3 -0.02 -0.11 0.10 -0.04 2.34 2.27 1cfpA3 LEU 32 H -0.11 0.55 -0.22 -0.55 8.37 8.05 1cfpA3 LEU 32 HA -0.20 -0.02 0.23 -0.75 4.35 3.60 1cfpA3 LEU 32 HB2 -0.14 0.10 -0.17 -0.04 1.64 1.39 1cfpA3 LEU 32 HB3 -0.21 0.08 -0.14 -0.04 1.64 1.33 1cfpA3 LEU 32 HG -0.07 -0.03 -0.14 -0.04 1.64 1.36 1cfpA3 LEU 32 HD13 -0.47 -0.00 -0.09 -0.04 0.93 0.32 1cfpA3 LEU 32 HD23 0.17 -0.00 -0.04 -0.04 0.89 0.98 1cfpA3 LYS 33 H -0.09 0.31 -0.55 -0.55 8.42 7.54 1cfpA3 LYS 33 HA 0.01 -0.03 0.30 -0.75 4.32 3.85 1cfpA3 LYS 33 HB2 -0.05 0.19 0.27 -0.04 1.87 2.25 1cfpA3 LYS 33 HB3 -0.03 -0.02 0.06 -0.04 1.79 1.77 1cfpA3 LYS 33 HG2 -0.02 -0.00 0.04 -0.04 1.46 1.44 1cfpA3 LYS 33 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.41 1cfpA3 LYS 33 HD2 0.02 0.03 -0.04 -0.04 1.69 1.66 1cfpA3 LYS 33 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.59 1cfpA3 LYS 33 HE2 0.09 -0.04 -0.08 -0.04 2.99 2.92 1cfpA3 LYS 33 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 1cfpA3 GLU 34 H -0.08 0.41 -0.12 -0.55 8.60 8.26 1cfpA3 GLU 34 HA -0.03 -0.00 0.31 -0.75 4.29 3.81 1cfpA3 GLU 34 HB2 -0.11 0.15 0.26 -0.04 2.09 2.35 1cfpA3 GLU 34 HB3 -0.13 -0.03 0.04 -0.04 1.99 1.83 1cfpA3 GLU 34 HG2 0.02 0.00 -0.01 -0.04 2.34 2.32 1cfpA3 GLU 34 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.30 1cfpA3 LEU 35 H -0.40 0.46 -0.11 -0.55 8.37 7.78 1cfpA3 LEU 35 HA -0.53 -0.04 0.33 -0.75 4.35 3.35 1cfpA3 LEU 35 HB2 -0.66 0.04 0.11 -0.04 1.64 1.09 1cfpA3 LEU 35 HB3 -0.17 0.07 0.05 -0.04 1.64 1.55 1cfpA3 LEU 35 HG -0.83 -0.02 0.04 -0.04 1.64 0.79 1cfpA3 LEU 35 HD13 -1.49 -0.02 -0.07 -0.04 0.93 -0.70 1cfpA3 LEU 35 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.79 1cfpA3 ILE 36 H 0.01 0.54 -0.28 -0.55 8.25 7.96 1cfpA3 ILE 36 HA 0.10 -0.03 0.65 -0.75 4.18 4.15 1cfpA3 ILE 36 HB 0.18 0.15 0.09 -0.04 1.89 2.26 1cfpA3 ILE 36 HG12 0.39 -0.02 -0.07 -0.04 1.49 1.76 1cfpA3 ILE 36 HG13 0.12 -0.05 -0.01 -0.04 1.21 1.23 1cfpA3 ILE 36 HG23 0.26 -0.01 -0.15 -0.04 0.93 0.99 1cfpA3 ILE 36 HD13 0.18 0.05 -0.26 -0.04 0.88 0.82 1cfpA3 ASN 37 H 0.03 0.78 0.09 -0.55 8.53 8.89 1cfpA3 ASN 37 HA 0.07 0.07 0.48 -0.75 4.76 4.63 1cfpA3 ASN 37 HB2 0.04 -0.05 0.02 -0.04 2.88 2.85 1cfpA3 ASN 37 HB3 0.04 0.08 -0.02 -0.04 2.79 2.84 1cfpA3 ASN 37 HD21 0.02 -0.01 -0.09 -0.04 7.03 6.90 1cfpA3 ASN 37 HD22 0.01 -0.04 -0.11 -0.04 7.74 7.56 1cfpA3 ASN 38 H 0.03 0.71 -0.13 -0.55 8.53 8.59 1cfpA3 ASN 38 HA 0.04 0.05 0.45 -0.75 4.76 4.55 1cfpA3 ASN 38 HB2 0.08 0.10 0.01 -0.04 2.88 3.03 1cfpA3 ASN 38 HB3 0.09 -0.04 -0.07 -0.04 2.79 2.73 1cfpA3 ASN 38 HD21 0.12 -0.02 -0.38 -0.04 7.03 6.70 1cfpA3 ASN 38 HD22 0.08 -0.04 -0.11 -0.04 7.74 7.63 1cfpA3 GLU 39 H 0.06 0.13 -0.22 -0.55 8.60 8.02 1cfpA3 GLU 39 HA 0.04 0.21 0.89 -0.75 4.29 4.68 1cfpA3 GLU 39 HB2 0.06 0.02 -0.07 -0.04 2.09 2.06 1cfpA3 GLU 39 HB3 0.06 0.02 0.13 -0.04 1.99 2.16 1cfpA3 GLU 39 HG2 0.04 -0.02 -0.02 -0.04 2.34 2.30 1cfpA3 GLU 39 HG3 0.02 -0.02 -0.24 -0.04 2.34 2.06 1cfpA3 LEU 40 H 0.04 0.15 0.04 -0.55 8.37 8.06 1cfpA3 LEU 40 HA -0.07 0.05 0.48 -0.75 4.35 4.05 1cfpA3 LEU 40 HB2 0.10 0.30 0.34 -0.04 1.64 2.33 1cfpA3 LEU 40 HB3 -0.25 -0.07 0.16 -0.04 1.64 1.44 1cfpA3 LEU 40 HG 0.06 0.08 0.26 -0.04 1.64 2.00 1cfpA3 LEU 40 HD13 0.07 -0.02 0.04 -0.04 0.93 0.98 1cfpA3 LEU 40 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1cfpA3 SER 41 H 0.06 0.87 -0.26 -0.55 8.46 8.59 1cfpA3 SER 41 HA 0.04 0.12 0.32 -0.75 4.49 4.21 1cfpA3 SER 41 HB2 0.01 0.14 0.02 -0.04 3.95 4.09 1cfpA3 SER 41 HB3 -0.00 -0.03 0.13 -0.04 3.93 3.98 1cfpA3 HIS 42 H 0.22 0.19 -0.16 -0.55 8.41 8.11 1cfpA3 HIS 42 HA 0.00 0.04 0.33 -0.75 4.63 4.25 1cfpA3 HIS 42 HB2 -0.27 0.03 0.00 -0.04 3.26 2.98 1cfpA3 HIS 42 HB3 -0.06 -0.00 0.03 -0.04 3.20 3.12 1cfpA3 HIS 42 HD2 -0.08 -0.01 0.04 -0.04 6.97 6.87 1cfpA3 HIS 42 HE1 -0.05 0.02 0.04 -0.04 7.75 7.71 1cfpA3 PHE 43 H 0.12 0.46 -0.72 -0.55 8.34 7.65 1cfpA3 PHE 43 HA 0.06 -0.06 0.60 -0.75 4.62 4.47 1cfpA3 PHE 43 HB2 0.06 0.40 0.12 -0.04 3.15 3.69 1cfpA3 PHE 43 HB3 0.06 -0.02 -0.01 -0.04 3.06 3.04 1cfpA3 PHE 43 HD2 0.05 -0.02 -0.16 -0.04 7.28 7.11 1cfpA3 PHE 43 HE2 0.03 -0.01 -0.23 -0.04 7.38 7.13 1cfpA3 PHE 43 HZ 0.02 0.17 -0.76 -0.04 7.32 6.71 1cfpA3 LEU 44 H 0.14 0.74 -0.01 -0.55 8.37 8.69 1cfpA3 LEU 44 HA 0.08 0.00 0.33 -0.75 4.35 4.01 1cfpA3 LEU 44 HB2 0.05 0.06 0.29 -0.04 1.64 2.00 1cfpA3 LEU 44 HB3 0.03 -0.06 0.03 -0.04 1.64 1.60 1cfpA3 LEU 44 HG 0.03 -0.02 0.06 -0.04 1.64 1.67 1cfpA3 LEU 44 HD13 0.04 0.01 0.05 -0.04 0.93 0.98 1cfpA3 LEU 44 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 1cfpA3 GLU 45 H 0.09 0.17 -0.56 -0.55 8.60 7.75 1cfpA3 GLU 45 HA 0.04 0.14 0.58 -0.75 4.29 4.29 1cfpA3 GLU 45 HB2 0.04 0.06 0.06 -0.04 2.09 2.21 1cfpA3 GLU 45 HB3 0.05 -0.23 0.01 -0.04 1.99 1.78 1cfpA3 GLU 45 HG2 0.02 -0.03 0.02 -0.04 2.34 2.31 1cfpA3 GLU 45 HG3 0.02 0.07 0.04 -0.04 2.34 2.42 1cfpA3 GLU 46 H 0.16 0.04 -0.19 -0.55 8.60 8.06 1cfpA3 GLU 46 HA 0.04 -0.05 0.37 -0.75 4.29 3.90 1cfpA3 GLU 46 HB2 0.03 0.13 -0.60 -0.04 2.09 1.61 1cfpA3 GLU 46 HB3 0.00 0.03 0.11 -0.04 1.99 2.09 1cfpA3 GLU 46 HG2 -0.06 -0.06 0.09 -0.04 2.34 2.27 1cfpA3 GLU 46 HG3 -0.16 -0.09 0.13 -0.04 2.34 2.17 1cfpA3 ILE 47 H 0.08 0.03 -0.69 -0.55 8.25 7.13 1cfpA3 ILE 47 HA 0.04 0.15 0.54 -0.75 4.18 4.15 1cfpA3 ILE 47 HB 0.03 0.13 -0.03 -0.04 1.89 1.99 1cfpA3 ILE 47 HG12 0.02 0.01 -0.02 -0.04 1.49 1.47 1cfpA3 ILE 47 HG13 0.04 -0.02 -0.08 -0.04 1.21 1.10 1cfpA3 ILE 47 HG23 0.05 -0.05 -0.06 -0.04 0.93 0.84 1cfpA3 ILE 47 HD13 0.02 -0.00 0.06 -0.04 0.88 0.92 1cfpA3 LYS 48 H 0.15 0.11 -0.11 -0.55 8.42 8.02 1cfpA3 LYS 48 HA 0.12 0.07 0.35 -0.75 4.32 4.11 1cfpA3 LYS 48 HB2 0.31 0.01 -0.02 -0.04 1.87 2.13 1cfpA3 LYS 48 HB3 0.27 0.04 -0.01 -0.04 1.79 2.05 1cfpA3 LYS 48 HG2 0.17 0.00 0.03 -0.04 1.46 1.61 1cfpA3 LYS 48 HG3 0.08 0.02 0.04 -0.04 1.46 1.56 1cfpA3 LYS 48 HD2 0.08 -0.03 -0.02 -0.04 1.69 1.67 1cfpA3 LYS 48 HD3 0.16 0.03 0.14 -0.04 1.68 1.96 1cfpA3 LYS 48 HE2 0.03 0.07 0.18 -0.04 2.99 3.23 1cfpA3 LYS 48 HE3 0.15 -0.07 0.10 -0.04 2.99 3.13 1cfpA3 GLU 49 H 0.09 0.11 -1.09 -0.55 8.60 7.17 1cfpA3 GLU 49 HA 0.06 0.09 0.57 -0.75 4.29 4.26 1cfpA3 GLU 49 HB2 0.00 -0.17 0.04 -0.04 2.09 1.92 1cfpA3 GLU 49 HB3 0.15 0.23 -0.18 -0.04 1.99 2.15 1cfpA3 GLU 49 HG2 0.25 -0.06 -0.30 -0.04 2.34 2.19 1cfpA3 GLU 49 HG3 -0.08 0.05 0.07 -0.04 2.34 2.34 1cfpA3 GLN 50 H 0.02 0.21 0.07 -0.55 8.47 8.22 1cfpA3 GLN 50 HA -0.01 0.23 0.54 -0.75 4.36 4.37 1cfpA3 GLN 50 HB2 0.00 -0.13 0.26 -0.04 2.15 2.24 1cfpA3 GLN 50 HB3 -0.00 0.06 0.09 -0.04 2.02 2.13 1cfpA3 GLN 50 HG2 0.01 0.09 0.07 -0.04 2.40 2.53 1cfpA3 GLN 50 HG3 0.02 0.05 0.10 -0.04 2.39 2.51 1cfpA3 GLN 50 HE21 0.00 -0.01 0.03 -0.04 6.97 6.95 1cfpA3 GLN 50 HE22 0.00 0.01 0.02 -0.04 7.69 7.69 1cfpA3 GLU 51 H -0.01 0.18 0.11 -0.55 8.60 8.33 1cfpA3 GLU 51 HA -0.02 0.08 0.35 -0.75 4.29 3.95 1cfpA3 GLU 51 HB2 -0.01 0.04 0.15 -0.04 2.09 2.23 1cfpA3 GLU 51 HB3 -0.02 -0.00 0.05 -0.04 1.99 1.97 1cfpA3 GLU 51 HG2 -0.02 -0.02 -0.08 -0.04 2.34 2.18 1cfpA3 GLU 51 HG3 -0.01 0.02 0.08 -0.04 2.34 2.39 1cfpA3 VAL 52 H -0.04 0.01 -0.91 -0.55 8.24 6.76 1cfpA3 VAL 52 HA -0.05 0.04 0.55 -0.75 4.13 3.92 1cfpA3 VAL 52 HB -0.10 0.18 0.02 -0.04 2.12 2.18 1cfpA3 VAL 52 HG13 -0.10 -0.04 0.06 -0.04 0.97 0.84 1cfpA3 VAL 52 HG23 -0.04 0.00 -0.04 -0.04 0.95 0.83 1cfpA3 VAL 53 H -0.07 0.50 0.02 -0.55 8.24 8.15 1cfpA3 VAL 53 HA -0.12 -0.05 0.37 -0.75 4.13 3.57 1cfpA3 VAL 53 HB -0.04 0.14 0.30 -0.04 2.12 2.49 1cfpA3 VAL 53 HG13 -0.03 -0.03 -0.01 -0.04 0.97 0.86 1cfpA3 VAL 53 HG23 -0.06 -0.09 0.25 -0.04 0.95 1.01 1cfpA3 ASP 54 H -0.04 0.29 -0.72 -0.55 8.40 7.39 1cfpA3 ASP 54 HA -0.02 0.03 0.40 -0.75 4.63 4.29 1cfpA3 ASP 54 HB2 -0.01 -0.04 0.04 -0.04 2.71 2.65 1cfpA3 ASP 54 HB3 -0.02 0.28 0.14 -0.04 2.70 3.06 1cfpA3 LYS 55 H -0.03 0.24 0.00 -0.55 8.42 8.08 1cfpA3 LYS 55 HA -0.00 0.03 0.52 -0.75 4.32 4.11 1cfpA3 LYS 55 HB2 -0.04 -0.03 0.37 -0.04 1.87 2.13 1cfpA3 LYS 55 HB3 -0.02 -0.01 0.07 -0.04 1.79 1.78 1cfpA3 LYS 55 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.42 1cfpA3 LYS 55 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.43 1cfpA3 LYS 55 HD2 -0.02 -0.00 0.16 -0.04 1.69 1.79 1cfpA3 LYS 55 HD3 -0.03 -0.08 -0.06 -0.04 1.68 1.48 1cfpA3 LYS 55 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1cfpA3 LYS 55 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1cfpA3 VAL 56 H -0.06 0.44 0.14 -0.55 8.24 8.20 1cfpA3 VAL 56 HA 0.02 -0.04 0.25 -0.75 4.13 3.60 1cfpA3 VAL 56 HB -0.14 0.11 -0.07 -0.04 2.12 1.98 1cfpA3 VAL 56 HG13 -0.07 -0.02 -0.15 -0.04 0.97 0.70 1cfpA3 VAL 56 HG23 -0.29 -0.03 -0.05 -0.04 0.95 0.54 1cfpA3 MET 57 H -0.01 0.40 -0.70 -0.55 8.47 7.61 1cfpA3 MET 57 HA 0.02 -0.03 0.52 -0.75 4.52 4.28 1cfpA3 MET 57 HB2 -0.01 0.20 0.14 -0.04 2.15 2.44 1cfpA3 MET 57 HB3 -0.01 -0.10 0.03 -0.04 2.03 1.90 1cfpA3 MET 57 HG2 -0.02 -0.16 -0.02 -0.04 2.63 2.38 1cfpA3 MET 57 HG3 -0.02 0.09 0.08 -0.04 2.56 2.66 1cfpA3 MET 57 HE3 0.02 -0.02 -0.12 -0.04 2.10 1.94 1cfpA3 GLU 58 H 0.01 0.50 0.01 -0.55 8.60 8.58 1cfpA3 GLU 58 HA 0.00 -0.01 0.42 -0.75 4.29 3.94 1cfpA3 GLU 58 HB2 0.00 -0.08 0.14 -0.04 2.09 2.11 1cfpA3 GLU 58 HB3 0.00 0.40 0.36 -0.04 1.99 2.71 1cfpA3 GLU 58 HG2 0.01 -0.11 0.10 -0.04 2.34 2.30 1cfpA3 GLU 58 HG3 0.03 0.04 0.08 -0.04 2.34 2.46 1cfpA3 THR 59 H 0.07 0.50 -0.42 -0.55 8.28 7.88 1cfpA3 THR 59 HA 0.05 0.05 0.64 -0.75 4.39 4.38 1cfpA3 THR 59 HB 0.23 0.13 0.08 -0.04 4.32 4.72 1cfpA3 THR 59 HG23 0.29 -0.01 -0.14 -0.04 1.22 1.32 1cfpA3 LEU 60 H 0.12 0.48 0.05 -0.55 8.37 8.48 1cfpA3 LEU 60 HA -0.75 -0.08 0.32 -0.75 4.35 3.08 1cfpA3 LEU 60 HB2 -0.11 0.29 0.24 -0.04 1.64 2.02 1cfpA3 LEU 60 HB3 -0.20 0.05 0.04 -0.04 1.64 1.49 1cfpA3 LEU 60 HG -2.28 -0.08 0.00 -0.04 1.64 -0.75 1cfpA3 LEU 60 HD13 -0.02 0.02 -0.09 -0.04 0.93 0.80 1cfpA3 LEU 60 HD23 -0.35 -0.02 -0.03 -0.04 0.89 0.45 1cfpA3 ASP 61 H -0.07 0.51 -0.46 -0.55 8.40 7.84 1cfpA3 ASP 61 HA -0.08 -0.02 0.61 -0.75 4.63 4.38 1cfpA3 ASP 61 HB2 -0.05 0.12 0.08 -0.04 2.71 2.82 1cfpA3 ASP 61 HB3 -0.03 0.05 -0.03 -0.04 2.70 2.66 1cfpA3 SER 62 H -0.02 0.23 -0.21 -0.55 8.46 7.91 1cfpA3 SER 62 HA -0.01 0.09 0.67 -0.75 4.49 4.48 1cfpA3 SER 62 HB2 0.00 -0.08 0.10 -0.04 3.95 3.93 1cfpA3 SER 62 HB3 -0.00 0.04 0.23 -0.04 3.93 4.15 1cfpA3 ASP 63 H 0.01 0.27 0.27 -0.55 8.40 8.40 1cfpA3 ASP 63 HA 0.04 -0.02 0.32 -0.75 4.63 4.21 1cfpA3 ASP 63 HB2 0.07 -0.10 0.03 -0.04 2.71 2.67 1cfpA3 ASP 63 HB3 -0.02 -0.07 0.03 -0.04 2.70 2.60 1cfpA3 GLY 64 H 0.01 0.04 -0.04 -0.55 8.43 7.89 1cfpA3 GLY 64 HA2 0.02 0.19 0.77 -0.51 4.01 4.47 1cfpA3 GLY 64 HA3 0.03 0.12 0.30 -0.51 4.01 3.95 1cfpA3 ASP 65 H -0.03 -0.03 -0.64 -0.55 8.40 7.16 1cfpA3 ASP 65 HA -0.04 0.09 0.29 -0.75 4.63 4.22 1cfpA3 ASP 65 HB2 -0.02 -0.06 0.11 -0.04 2.71 2.70 1cfpA3 ASP 65 HB3 -0.02 0.22 -0.05 -0.04 2.70 2.81 1cfpA3 GLY 66 H -0.05 0.12 0.07 -0.55 8.43 8.03 1cfpA3 GLY 66 HA2 -0.03 -0.24 0.40 -0.51 4.01 3.63 1cfpA3 GLY 66 HA3 -0.02 0.16 0.48 -0.51 4.01 4.12 1cfpA3 GLU 67 H -0.01 -0.04 -1.07 -0.55 8.60 6.94 1cfpA3 GLU 67 HA 0.02 0.12 0.70 -0.75 4.29 4.37 1cfpA3 GLU 67 HB2 0.00 0.14 -0.18 -0.04 2.09 2.01 1cfpA3 GLU 67 HB3 0.01 0.22 0.13 -0.04 1.99 2.31 1cfpA3 GLU 67 HG2 0.02 -0.05 0.12 -0.04 2.34 2.39 1cfpA3 GLU 67 HG3 0.03 -0.14 0.00 -0.04 2.34 2.19 1cfpA3 CYS 68 H 0.04 0.59 0.01 -0.55 8.50 8.59 1cfpA3 CYS 68 HA 0.11 0.10 0.66 -0.75 4.58 4.70 1cfpA3 CYS 68 HB2 0.05 -0.04 0.09 -0.04 2.97 3.03 1cfpA3 CYS 68 HB3 0.08 -0.01 -0.05 -0.04 2.97 2.95 1cfpA3 ASP 69 H 0.15 0.37 -0.10 -0.55 8.40 8.27 1cfpA3 ASP 69 HA 0.35 0.13 0.70 -0.75 4.63 5.07 1cfpA3 ASP 69 HB2 0.06 0.09 0.06 -0.04 2.71 2.88 1cfpA3 ASP 69 HB3 0.05 -0.05 0.05 -0.04 2.70 2.71 1cfpA3 PHE 70 H 0.04 0.33 0.17 -0.55 8.34 8.34 1cfpA3 PHE 70 HA -0.98 0.10 0.33 -0.75 4.62 3.31 1cfpA3 PHE 70 HB2 -0.13 -0.04 0.19 -0.04 3.15 3.13 1cfpA3 PHE 70 HB3 -0.17 0.07 0.09 -0.04 3.06 3.01 1cfpA3 PHE 70 HD2 -0.97 -0.07 0.06 -0.04 7.28 6.26 1cfpA3 PHE 70 HE2 -0.28 0.01 0.00 -0.04 7.38 7.07 1cfpA3 PHE 70 HZ -0.34 0.05 0.03 -0.04 7.32 7.01 1cfpA3 GLN 71 H 0.21 0.17 -0.01 -0.55 8.47 8.29 1cfpA3 GLN 71 HA 0.10 0.05 0.34 -0.75 4.36 4.09 1cfpA3 GLN 71 HB2 0.07 0.06 0.07 -0.04 2.15 2.30 1cfpA3 GLN 71 HB3 0.09 0.01 0.10 -0.04 2.02 2.18 1cfpA3 GLN 71 HG2 0.07 0.04 -0.04 -0.04 2.40 2.43 1cfpA3 GLN 71 HG3 0.12 -0.13 -0.17 -0.04 2.39 2.17 1cfpA3 GLN 71 HE21 0.07 -0.02 -0.13 -0.04 6.97 6.85 1cfpA3 GLN 71 HE22 0.06 0.05 -0.12 -0.04 7.69 7.63 1cfpA3 GLU 72 H 0.27 0.28 -0.87 -0.55 8.60 7.73 1cfpA3 GLU 72 HA 0.15 0.08 0.53 -0.75 4.29 4.30 1cfpA3 GLU 72 HB2 0.26 -0.01 -0.02 -0.04 2.09 2.28 1cfpA3 GLU 72 HB3 0.14 0.04 0.17 -0.04 1.99 2.30 1cfpA3 GLU 72 HG2 0.13 -0.07 -0.15 -0.04 2.34 2.21 1cfpA3 GLU 72 HG3 0.17 -0.20 0.00 -0.04 2.34 2.28 1cfpA3 PHE 73 H 0.58 0.69 -0.05 -0.55 8.34 9.00 1cfpA3 PHE 73 HA 0.18 0.00 0.36 -0.75 4.62 4.41 1cfpA3 PHE 73 HB2 -0.11 0.03 -0.03 -0.04 3.15 3.00 1cfpA3 PHE 73 HB3 0.50 0.15 0.09 -0.04 3.06 3.76 1cfpA3 PHE 73 HD2 0.05 -0.04 -0.07 -0.04 7.28 7.19 1cfpA3 PHE 73 HE2 0.09 -0.01 -0.08 -0.04 7.38 7.34 1cfpA3 PHE 73 HZ 0.13 0.03 -0.08 -0.04 7.32 7.36 1cfpA3 MET 74 H -0.03 0.39 -0.10 -0.55 8.47 8.18 1cfpA3 MET 74 HA -0.59 0.02 0.27 -0.75 4.52 3.47 1cfpA3 MET 74 HB2 -0.06 0.05 -0.01 -0.04 2.15 2.09 1cfpA3 MET 74 HB3 -0.15 0.02 -0.03 -0.04 2.03 1.83 1cfpA3 MET 74 HG2 -0.71 -0.03 -0.02 -0.04 2.63 1.82 1cfpA3 MET 74 HG3 -0.10 0.07 -0.01 -0.04 2.56 2.48 1cfpA3 MET 74 HE3 -0.13 0.00 -0.03 -0.04 2.10 1.91 1cfpA3 ALA 75 H 0.07 0.14 -0.89 -0.55 8.40 7.17 1cfpA3 ALA 75 HA 0.02 0.03 0.39 -0.75 4.34 4.02 1cfpA3 ALA 75 HB3 0.10 0.02 0.19 -0.04 1.41 1.68 1cfpA3 PHE 76 H 0.27 0.74 0.09 -0.55 8.34 8.89 1cfpA3 PHE 76 HA 0.03 0.02 0.44 -0.75 4.62 4.35 1cfpA3 PHE 76 HB2 0.05 -0.03 0.03 -0.04 3.15 3.17 1cfpA3 PHE 76 HB3 0.11 0.13 0.19 -0.04 3.06 3.44 1cfpA3 PHE 76 HD2 0.06 -0.03 -0.04 -0.04 7.28 7.23 1cfpA3 PHE 76 HE2 0.01 0.20 -0.01 -0.04 7.38 7.54 1cfpA3 PHE 76 HZ 0.02 0.05 -0.08 -0.04 7.32 7.26 1cfpA3 VAL 77 H 0.19 0.75 0.01 -0.55 8.24 8.64 1cfpA3 VAL 77 HA -0.30 -0.02 0.32 -0.75 4.13 3.37 1cfpA3 VAL 77 HB 0.38 0.10 0.04 -0.04 2.12 2.59 1cfpA3 VAL 77 HG13 -0.25 -0.01 -0.13 -0.04 0.97 0.53 1cfpA3 VAL 77 HG23 0.23 -0.02 -0.03 -0.04 0.95 1.09 1cfpA3 ALA 78 H -0.10 0.34 -0.78 -0.55 8.40 7.32 1cfpA3 ALA 78 HA -0.15 -0.04 0.38 -0.75 4.34 3.77 1cfpA3 ALA 78 HB3 -0.10 0.09 0.14 -0.04 1.41 1.49 1cfpA3 MET 79 H -0.11 0.46 -0.03 -0.55 8.47 8.24 1cfpA3 MET 79 HA -0.10 -0.03 0.39 -0.75 4.52 4.03 1cfpA3 MET 79 HB2 0.00 0.09 0.29 -0.04 2.15 2.48 1cfpA3 MET 79 HB3 -0.02 -0.04 -0.01 -0.04 2.03 1.92 1cfpA3 MET 79 HG2 0.05 -0.05 -0.00 -0.04 2.63 2.58 1cfpA3 MET 79 HG3 -0.02 -0.05 0.06 -0.04 2.56 2.51 1cfpA3 MET 79 HE3 0.06 -0.02 -0.08 -0.04 2.10 2.02 1cfpA3 ILE 80 H -0.34 0.70 -0.30 -0.55 8.25 7.75 1cfpA3 ILE 80 HA -0.10 0.03 0.53 -0.75 4.18 3.88 1cfpA3 ILE 80 HB -0.28 -0.02 0.16 -0.04 1.89 1.70 1cfpA3 ILE 80 HG12 -0.99 0.21 0.01 -0.04 1.49 0.69 1cfpA3 ILE 80 HG13 -1.97 -0.04 -0.11 -0.04 1.21 -0.95 1cfpA3 ILE 80 HG23 0.13 -0.01 -0.09 -0.04 0.93 0.92 1cfpA3 ILE 80 HD13 0.02 0.00 0.00 -0.04 0.88 0.86 1cfpA3 THR 81 H -0.10 0.65 0.15 -0.55 8.28 8.43 1cfpA3 THR 81 HA 0.09 -0.03 0.30 -0.75 4.39 3.99 1cfpA3 THR 81 HB -0.08 0.12 0.19 -0.04 4.32 4.52 1cfpA3 THR 81 HG23 0.24 -0.04 -0.09 -0.04 1.22 1.30 1cfpA3 THR 82 H -0.17 0.36 -0.94 -0.55 8.28 6.99 1cfpA3 THR 82 HA -0.28 -0.04 0.42 -0.75 4.39 3.73 1cfpA3 THR 82 HB -0.14 -0.14 -0.17 -0.04 4.32 3.83 1cfpA3 THR 82 HG23 -0.74 -0.02 -0.05 -0.04 1.22 0.37 1cfpA3 ALA 83 H 0.03 0.71 -0.02 -0.55 8.40 8.57 1cfpA3 ALA 83 HA 0.03 0.02 0.61 -0.75 4.34 4.25 1cfpA3 ALA 83 HB3 0.02 0.00 0.14 -0.04 1.41 1.52 1cfpA3 CYS 84 H 0.18 0.39 -0.84 -0.55 8.50 7.68 1cfpA3 CYS 84 HA 0.01 0.07 0.42 -0.75 4.58 4.33 1cfpA3 CYS 84 HB2 -0.29 -0.06 0.07 -0.04 2.97 2.65 1cfpA3 CYS 84 HB3 0.05 -0.05 -0.07 -0.04 2.97 2.86 1cfpA3 HIS 85 H 0.08 0.05 -0.79 -0.55 8.41 7.21 1cfpA3 HIS 85 HA -0.00 0.02 0.27 -0.75 4.63 4.17 1cfpA3 HIS 85 HB2 -0.05 -0.05 -0.72 -0.04 3.26 2.40 1cfpA3 HIS 85 HB3 -0.09 0.01 0.35 -0.04 3.20 3.43 1cfpA3 HIS 85 HD2 -0.02 -0.01 -0.04 -0.04 6.97 6.86 1cfpA3 HIS 85 HE1 0.03 0.03 0.06 -0.04 7.75 7.82 1cfpA3 GLU 86 H 0.00 0.14 -0.04 -0.55 8.60 8.16 1cfpA3 GLU 86 HA 0.02 0.16 0.48 -0.75 4.29 4.19 1cfpA3 GLU 86 HB2 0.06 -0.02 -0.20 -0.04 2.09 1.89 1cfpA3 GLU 86 HB3 -0.04 -0.21 0.13 -0.04 1.99 1.84 1cfpA3 GLU 86 HG2 0.01 0.23 -0.76 -0.04 2.34 1.78 1cfpA3 GLU 86 HG3 -0.01 -0.08 -0.10 -0.04 2.34 2.11 1cfpA3 PHE 87 H 0.01 0.13 0.09 -0.55 8.34 8.02 1cfpA3 PHE 87 HA -0.07 0.07 0.34 -0.75 4.62 4.20 1cfpA3 PHE 87 HB2 -0.17 0.02 0.11 -0.04 3.15 3.08 1cfpA3 PHE 87 HB3 -0.41 -0.09 0.16 -0.04 3.06 2.68 1cfpA3 PHE 87 HD2 -0.73 -0.08 -0.01 -0.04 7.28 6.42 1cfpA3 PHE 87 HE2 0.23 -0.01 -0.04 -0.04 7.38 7.51 1cfpA3 PHE 87 HZ 0.10 0.00 -0.04 -0.04 7.32 7.34 1cfpA3 PHE 88 H -0.28 -0.04 -0.24 -0.55 8.34 7.22 1cfpA3 PHE 88 HA -0.54 0.04 0.28 -0.75 4.62 3.65 1cfpA3 PHE 88 HB2 -0.01 0.00 0.20 -0.04 3.15 3.30 1cfpA3 PHE 88 HB3 -0.04 -0.07 0.26 -0.04 3.06 3.16 1cfpA3 PHE 88 HD2 0.15 0.19 -0.06 -0.04 7.28 7.51 1cfpA3 PHE 88 HE2 0.21 -0.00 -0.07 -0.04 7.38 7.48 1cfpA3 PHE 88 HZ 0.08 -0.02 -0.04 -0.04 7.32 7.30 1cfpA3 GLU 89 H 0.10 0.51 0.20 -0.55 8.60 8.87 1cfpA3 GLU 89 HA -0.15 -0.11 0.38 -0.75 4.29 3.65 1cfpA3 GLU 89 HB2 -0.15 0.31 -0.78 -0.04 2.09 1.43 1cfpA3 GLU 89 HB3 -0.22 -0.02 0.20 -0.04 1.99 1.92 1cfpA3 GLU 89 HG2 -0.22 -0.19 0.09 -0.04 2.34 1.98 1cfpA3 GLU 89 HG3 -0.17 0.05 -0.02 -0.04 2.34 2.16 1cfpA3 HIS 90 H 0.01 -0.05 -0.82 -0.55 8.41 7.01 1cfpA3 HIS 90 HA -0.05 0.01 0.46 -0.75 4.63 4.29 1cfpA3 HIS 90 HB2 -0.11 0.17 -0.17 -0.04 3.26 3.10 1cfpA3 HIS 90 HB3 -0.05 -0.01 0.10 -0.04 3.20 3.19 1cfpA3 HIS 90 HD2 -0.04 -0.07 0.06 -0.04 6.97 6.88 1cfpA3 HIS 90 HE1 -0.05 -0.08 0.04 -0.04 7.75 7.62 1cfpA3 GLU 91 H -0.02 0.05 -0.10 -0.55 8.60 7.99 1cfpA3 GLU 91 HA -0.09 0.08 0.16 -0.75 4.29 3.69 1cfpA3 GLU 91 HB2 -0.04 0.03 0.08 -0.04 2.09 2.12 1cfpA3 GLU 91 HB3 -0.06 0.06 0.09 -0.04 1.99 2.04 1cfpA3 GLU 91 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 1cfpA3 GLU 91 HG3 -0.01 0.02 0.01 -0.04 2.34 2.32