============================================================================= 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 -2.594 9.092 -6.580 -99.200 -91.000 HIS 16 0.900 -3.924 15.756 0.872 -99.200 -91.000 TYR 18 0.840 3.988 10.965 -3.713 -99.200 -91.000 HIS 26 0.900 -8.372 14.584 -5.789 -99.200 -91.000 HIS 43 0.900 20.526 3.442 -2.961 -99.200 -91.000 PHE 44 1.000 15.750 1.608 -9.473 -99.200 -91.000 PHE 71 1.000 -7.353 8.611 -6.782 -99.200 -91.000 PHE 74 1.000 1.416 5.874 -5.562 -99.200 -91.000 PHE 77 1.000 7.220 5.242 -12.606 -99.200 -91.000 HIS 86 0.900 18.950 -7.050 -8.368 -99.200 -91.000 PHE 88 1.000 7.574 -10.677 -7.117 -99.200 -91.000 PHE 89 1.000 6.257 -5.389 -6.269 -99.200 -91.000 HIS 91 0.900 15.958 -1.102 -1.505 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfpA14 MET 0 HA -0.02 0.05 0.15 -0.75 4.52 3.95 1cfpA14 MET 0 HB2 -0.02 0.09 0.08 -0.04 2.15 2.26 1cfpA14 MET 0 HB3 -0.01 -0.10 0.14 -0.04 2.03 2.02 1cfpA14 MET 0 HG2 -0.01 0.03 0.08 -0.04 2.63 2.69 1cfpA14 MET 0 HG3 -0.02 0.09 0.06 -0.04 2.56 2.65 1cfpA14 MET 0 HE3 -0.00 0.02 0.04 -0.04 2.10 2.12 1cfpA14 SER 1 H -0.01 0.20 0.10 -0.55 8.46 8.21 1cfpA14 SER 1 HA 0.01 -0.01 0.36 -0.75 4.49 4.10 1cfpA14 SER 1 HB2 0.00 0.02 0.11 -0.04 3.95 4.04 1cfpA14 SER 1 HB3 -0.00 0.05 0.17 -0.04 3.93 4.10 1cfpA14 GLU 2 H -0.00 0.08 -0.83 -0.55 8.60 7.30 1cfpA14 GLU 2 HA 0.01 -0.01 0.27 -0.75 4.29 3.81 1cfpA14 GLU 2 HB2 -0.01 0.18 -0.00 -0.04 2.09 2.22 1cfpA14 GLU 2 HB3 0.00 0.00 -0.00 -0.04 1.99 1.95 1cfpA14 GLU 2 HG2 -0.00 -0.08 0.01 -0.04 2.34 2.23 1cfpA14 GLU 2 HG3 -0.01 0.06 -0.01 -0.04 2.34 2.34 1cfpA14 LEU 3 H 0.01 0.61 -0.57 -0.55 8.37 7.87 1cfpA14 LEU 3 HA 0.04 0.08 0.52 -0.75 4.35 4.24 1cfpA14 LEU 3 HB2 0.01 0.14 0.14 -0.04 1.64 1.90 1cfpA14 LEU 3 HB3 0.03 -0.03 0.05 -0.04 1.64 1.64 1cfpA14 LEU 3 HG 0.04 -0.02 -0.00 -0.04 1.64 1.62 1cfpA14 LEU 3 HD13 0.01 0.04 -0.13 -0.04 0.93 0.82 1cfpA14 LEU 3 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 1cfpA14 GLU 4 H 0.02 0.14 0.08 -0.55 8.60 8.30 1cfpA14 GLU 4 HA 0.03 0.02 0.36 -0.75 4.29 3.95 1cfpA14 GLU 4 HB2 0.02 0.03 0.14 -0.04 2.09 2.24 1cfpA14 GLU 4 HB3 0.02 -0.02 0.21 -0.04 1.99 2.15 1cfpA14 GLU 4 HG2 0.02 -0.03 -0.12 -0.04 2.34 2.18 1cfpA14 GLU 4 HG3 0.02 0.02 0.00 -0.04 2.34 2.34 1cfpA14 LYS 5 H 0.02 0.41 -0.18 -0.55 8.42 8.12 1cfpA14 LYS 5 HA 0.02 0.00 0.36 -0.75 4.32 3.96 1cfpA14 LYS 5 HB2 0.02 0.05 -0.06 -0.04 1.87 1.84 1cfpA14 LYS 5 HB3 0.02 0.00 -0.01 -0.04 1.79 1.76 1cfpA14 LYS 5 HG2 0.02 -0.12 0.04 -0.04 1.46 1.36 1cfpA14 LYS 5 HG3 0.01 -0.06 -0.16 -0.04 1.46 1.21 1cfpA14 LYS 5 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.61 1cfpA14 LYS 5 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 1cfpA14 LYS 5 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1cfpA14 LYS 5 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1cfpA14 ALA 6 H 0.03 0.35 -0.30 -0.55 8.40 7.93 1cfpA14 ALA 6 HA 0.05 -0.04 0.40 -0.75 4.34 3.99 1cfpA14 ALA 6 HB3 0.06 -0.00 0.27 -0.04 1.41 1.69 1cfpA14 VAL 7 H 0.06 1.30 -0.10 -0.55 8.24 8.95 1cfpA14 VAL 7 HA 0.11 -0.07 0.34 -0.75 4.13 3.75 1cfpA14 VAL 7 HB 0.05 0.13 0.15 -0.04 2.12 2.42 1cfpA14 VAL 7 HG13 0.06 -0.02 -0.04 -0.04 0.97 0.93 1cfpA14 VAL 7 HG23 0.07 -0.03 -0.05 -0.04 0.95 0.90 1cfpA14 VAL 8 H 0.05 0.81 0.01 -0.55 8.24 8.56 1cfpA14 VAL 8 HA 0.05 -0.06 0.39 -0.75 4.13 3.76 1cfpA14 VAL 8 HB 0.03 0.33 0.26 -0.04 2.12 2.70 1cfpA14 VAL 8 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 1cfpA14 VAL 8 HG23 0.03 -0.05 0.04 -0.04 0.95 0.94 1cfpA14 ALA 9 H 0.05 0.51 -0.35 -0.55 8.40 8.06 1cfpA14 ALA 9 HA 0.02 -0.02 0.54 -0.75 4.34 4.12 1cfpA14 ALA 9 HB3 0.03 0.00 0.13 -0.04 1.41 1.53 1cfpA14 LEU 10 H 0.10 0.58 0.05 -0.55 8.37 8.56 1cfpA14 LEU 10 HA 0.18 -0.00 0.47 -0.75 4.35 4.24 1cfpA14 LEU 10 HB2 0.19 0.07 0.20 -0.04 1.64 2.06 1cfpA14 LEU 10 HB3 0.41 -0.10 0.04 -0.04 1.64 1.94 1cfpA14 LEU 10 HG 0.13 0.18 -0.62 -0.04 1.64 1.29 1cfpA14 LEU 10 HD13 0.11 -0.02 -0.08 -0.04 0.93 0.89 1cfpA14 LEU 10 HD23 0.24 -0.02 -0.12 -0.04 0.89 0.94 1cfpA14 ILE 11 H 0.12 0.70 -0.18 -0.55 8.25 8.34 1cfpA14 ILE 11 HA 0.18 -0.01 0.45 -0.75 4.18 4.05 1cfpA14 ILE 11 HB 0.11 -0.06 0.07 -0.04 1.89 1.97 1cfpA14 ILE 11 HG12 0.06 -0.04 0.05 -0.04 1.49 1.53 1cfpA14 ILE 11 HG13 0.06 0.09 0.10 -0.04 1.21 1.43 1cfpA14 ILE 11 HG23 0.10 0.02 0.04 -0.04 0.93 1.05 1cfpA14 ILE 11 HD13 0.09 -0.03 -0.23 -0.04 0.88 0.67 1cfpA14 ASP 12 H 0.05 0.36 -0.23 -0.55 8.40 8.03 1cfpA14 ASP 12 HA 0.03 0.01 0.39 -0.75 4.63 4.30 1cfpA14 ASP 12 HB2 -0.00 0.09 0.23 -0.04 2.71 2.99 1cfpA14 ASP 12 HB3 -0.05 0.12 0.12 -0.04 2.70 2.85 1cfpA14 VAL 13 H -0.05 0.50 -0.29 -0.55 8.24 7.85 1cfpA14 VAL 13 HA -0.54 -0.01 0.36 -0.75 4.13 3.18 1cfpA14 VAL 13 HB -0.10 0.15 0.24 -0.04 2.12 2.37 1cfpA14 VAL 13 HG13 -0.92 -0.03 -0.05 -0.04 0.97 -0.07 1cfpA14 VAL 13 HG23 -0.09 -0.03 0.01 -0.04 0.95 0.80 1cfpA14 PHE 14 H 0.05 0.76 -0.09 -0.55 8.34 8.51 1cfpA14 PHE 14 HA -0.15 -0.06 0.25 -0.75 4.62 3.92 1cfpA14 PHE 14 HB2 -0.10 0.11 0.16 -0.04 3.15 3.28 1cfpA14 PHE 14 HB3 -0.27 0.03 -0.05 -0.04 3.06 2.72 1cfpA14 PHE 14 HD2 -0.01 0.04 -0.10 -0.04 7.28 7.17 1cfpA14 PHE 14 HE2 0.13 0.09 -0.14 -0.04 7.38 7.43 1cfpA14 PHE 14 HZ 0.06 -0.03 -0.83 -0.04 7.32 6.49 1cfpA14 HIS 15 H 0.14 0.68 -0.26 -0.55 8.41 8.42 1cfpA14 HIS 15 HA 0.04 -0.05 0.34 -0.75 4.63 4.20 1cfpA14 HIS 15 HB2 -0.00 -0.00 0.17 -0.04 3.26 3.38 1cfpA14 HIS 15 HB3 -0.04 0.22 0.24 -0.04 3.20 3.57 1cfpA14 HIS 15 HD2 0.01 -0.04 0.02 -0.04 6.97 6.91 1cfpA14 HIS 15 HE1 0.02 0.00 0.00 -0.04 7.75 7.73 1cfpA14 GLN 16 H 0.03 0.42 -0.15 -0.55 8.47 8.22 1cfpA14 GLN 16 HA 0.13 0.10 0.33 -0.75 4.36 4.16 1cfpA14 GLN 16 HB2 -0.20 -0.02 0.14 -0.04 2.15 2.03 1cfpA14 GLN 16 HB3 -0.01 -0.05 0.03 -0.04 2.02 1.96 1cfpA14 GLN 16 HG2 -0.05 -0.03 0.02 -0.04 2.40 2.30 1cfpA14 GLN 16 HG3 -0.15 0.25 0.11 -0.04 2.39 2.56 1cfpA14 GLN 16 HE21 -0.05 0.02 0.02 -0.04 6.97 6.91 1cfpA14 GLN 16 HE22 -0.06 -0.03 0.00 -0.04 7.69 7.56 1cfpA14 TYR 17 H -0.14 0.61 0.04 -0.55 8.29 8.26 1cfpA14 TYR 17 HA -0.19 -0.09 0.27 -0.75 4.56 3.79 1cfpA14 TYR 17 HB2 -0.52 0.15 0.00 -0.04 3.06 2.66 1cfpA14 TYR 17 HB3 -0.69 -0.12 -0.12 -0.04 2.98 2.01 1cfpA14 TYR 17 HD2 -0.68 -0.05 -0.15 -0.04 7.15 6.23 1cfpA14 TYR 17 HE2 -0.24 -0.00 -0.09 -0.04 6.85 6.48 1cfpA14 SER 18 H 0.09 1.01 -0.51 -0.55 8.46 8.51 1cfpA14 SER 18 HA 0.12 0.35 0.69 -0.75 4.49 4.89 1cfpA14 SER 18 HB2 0.28 0.26 -0.04 -0.04 3.95 4.41 1cfpA14 SER 18 HB3 0.22 0.35 0.11 -0.04 3.93 4.57 1cfpA14 GLY 19 H 0.09 0.60 0.06 -0.55 8.43 8.63 1cfpA14 GLY 19 HA2 0.04 -0.04 1.01 -0.51 4.01 4.51 1cfpA14 GLY 19 HA3 0.04 0.03 0.52 -0.51 4.01 4.09 1cfpA14 ARG 20 H 0.04 0.05 0.00 -0.55 8.46 8.00 1cfpA14 ARG 20 HA 0.06 0.19 0.92 -0.75 4.34 4.76 1cfpA14 ARG 20 HB2 0.04 -0.07 0.07 -0.04 1.90 1.89 1cfpA14 ARG 20 HB3 0.07 0.06 -0.00 -0.04 1.80 1.89 1cfpA14 ARG 20 HG2 0.04 0.28 -0.07 -0.04 1.67 1.89 1cfpA14 ARG 20 HG3 0.02 -0.17 -0.06 -0.04 1.67 1.41 1cfpA14 ARG 20 HD2 0.03 -0.02 -0.10 -0.04 3.22 3.10 1cfpA14 ARG 20 HD3 0.04 -0.01 -0.10 -0.04 3.22 3.11 1cfpA14 GLU 21 H 0.02 -0.10 0.06 -0.55 8.60 8.03 1cfpA14 GLU 21 HA 0.01 0.20 0.72 -0.75 4.29 4.46 1cfpA14 GLU 21 HB2 0.01 0.11 -0.21 -0.04 2.09 1.95 1cfpA14 GLU 21 HB3 0.00 -0.12 0.02 -0.04 1.99 1.85 1cfpA14 GLU 21 HG2 0.00 0.02 -0.06 -0.04 2.34 2.27 1cfpA14 GLU 21 HG3 -0.00 0.01 -0.01 -0.04 2.34 2.30 1cfpA14 GLY 22 H 0.01 0.04 0.07 -0.55 8.43 8.00 1cfpA14 GLY 22 HA2 0.00 0.15 0.56 -0.51 4.01 4.21 1cfpA14 GLY 22 HA3 -0.00 0.03 0.39 -0.51 4.01 3.91 1cfpA14 ASP 23 H 0.01 0.24 0.19 -0.55 8.40 8.29 1cfpA14 ASP 23 HA 0.00 0.04 0.67 -0.75 4.63 4.58 1cfpA14 ASP 23 HB2 0.02 -0.15 0.08 -0.04 2.71 2.62 1cfpA14 ASP 23 HB3 0.03 0.12 0.14 -0.04 2.70 2.96 1cfpA14 LYS 24 H -0.00 0.05 0.10 -0.55 8.42 8.01 1cfpA14 LYS 24 HA -0.10 0.17 0.65 -0.75 4.32 4.28 1cfpA14 LYS 24 HB2 -0.06 -0.03 0.20 -0.04 1.87 1.95 1cfpA14 LYS 24 HB3 -0.25 0.00 0.14 -0.04 1.79 1.64 1cfpA14 LYS 24 HG2 -0.07 -0.01 -0.08 -0.04 1.46 1.26 1cfpA14 LYS 24 HG3 -0.10 0.01 0.02 -0.04 1.46 1.35 1cfpA14 LYS 24 HD2 -0.37 0.03 0.01 -0.04 1.69 1.32 1cfpA14 LYS 24 HD3 -0.12 0.04 -0.01 -0.04 1.68 1.54 1cfpA14 LYS 24 HE2 -0.09 -0.00 -0.01 -0.04 2.99 2.85 1cfpA14 LYS 24 HE3 -0.19 -0.02 -0.00 -0.04 2.99 2.74 1cfpA14 HIS 25 H 0.04 0.08 0.04 -0.55 8.41 8.02 1cfpA14 HIS 25 HA 0.02 0.27 0.79 -0.75 4.63 4.97 1cfpA14 HIS 25 HB2 0.14 -0.03 0.15 -0.04 3.26 3.47 1cfpA14 HIS 25 HB3 0.26 -0.05 0.19 -0.04 3.20 3.56 1cfpA14 HIS 25 HD2 0.11 -0.03 -0.00 -0.04 6.97 7.00 1cfpA14 HIS 25 HE1 -0.05 0.04 -0.04 -0.04 7.75 7.65 1cfpA14 LYS 26 H 0.16 0.40 -0.11 -0.55 8.42 8.31 1cfpA14 LYS 26 HA 0.27 0.02 0.60 -0.75 4.32 4.45 1cfpA14 LYS 26 HB2 0.09 -0.07 -0.14 -0.04 1.87 1.71 1cfpA14 LYS 26 HB3 0.10 -0.02 -0.18 -0.04 1.79 1.65 1cfpA14 LYS 26 HG2 0.12 0.02 -0.11 -0.04 1.46 1.44 1cfpA14 LYS 26 HG3 0.18 0.16 0.16 -0.04 1.46 1.93 1cfpA14 LYS 26 HD2 0.09 -0.15 -0.25 -0.04 1.69 1.35 1cfpA14 LYS 26 HD3 0.08 0.06 -0.08 -0.04 1.68 1.70 1cfpA14 LYS 26 HE2 0.22 0.05 0.05 -0.04 2.99 3.27 1cfpA14 LYS 26 HE3 0.21 -0.25 -0.08 -0.04 2.99 2.84 1cfpA14 LEU 27 H 0.11 0.25 -0.14 -0.55 8.37 8.05 1cfpA14 LEU 27 HA -0.04 0.25 1.00 -0.75 4.35 4.81 1cfpA14 LEU 27 HB2 -0.03 0.25 0.11 -0.04 1.64 1.93 1cfpA14 LEU 27 HB3 -0.17 -0.12 -0.05 -0.04 1.64 1.26 1cfpA14 LEU 27 HG -0.13 0.53 -0.23 -0.04 1.64 1.77 1cfpA14 LEU 27 HD13 -0.73 -0.02 -0.31 -0.04 0.93 -0.17 1cfpA14 LEU 27 HD23 -0.43 -0.07 -0.23 -0.04 0.89 0.12 1cfpA14 LYS 28 H -0.05 0.18 0.16 -0.55 8.42 8.16 1cfpA14 LYS 28 HA -0.04 0.22 0.52 -0.75 4.32 4.26 1cfpA14 LYS 28 HB2 -0.02 0.08 0.15 -0.04 1.87 2.03 1cfpA14 LYS 28 HB3 -0.04 -0.19 0.07 -0.04 1.79 1.58 1cfpA14 LYS 28 HG2 -0.03 -0.05 0.15 -0.04 1.46 1.49 1cfpA14 LYS 28 HG3 -0.01 0.19 0.10 -0.04 1.46 1.70 1cfpA14 LYS 28 HD2 -0.03 -0.14 0.06 -0.04 1.69 1.55 1cfpA14 LYS 28 HD3 -0.02 0.05 0.09 -0.04 1.68 1.76 1cfpA14 LYS 28 HE2 -0.01 -0.00 0.08 -0.04 2.99 3.01 1cfpA14 LYS 28 HE3 -0.01 -0.00 0.06 -0.04 2.99 2.99 1cfpA14 LYS 29 H -0.06 0.26 0.12 -0.55 8.42 8.19 1cfpA14 LYS 29 HA -0.14 0.12 0.30 -0.75 4.32 3.85 1cfpA14 LYS 29 HB2 -0.06 -0.06 0.05 -0.04 1.87 1.77 1cfpA14 LYS 29 HB3 -0.07 0.07 0.05 -0.04 1.79 1.79 1cfpA14 LYS 29 HG2 -0.07 -0.07 0.13 -0.04 1.46 1.41 1cfpA14 LYS 29 HG3 -0.04 -0.02 0.12 -0.04 1.46 1.48 1cfpA14 LYS 29 HD2 -0.06 -0.05 0.04 -0.04 1.69 1.58 1cfpA14 LYS 29 HD3 -0.05 0.20 0.07 -0.04 1.68 1.86 1cfpA14 LYS 29 HE2 -0.02 0.16 0.16 -0.04 2.99 3.25 1cfpA14 LYS 29 HE3 -0.03 -0.08 0.09 -0.04 2.99 2.93 1cfpA14 SER 30 H -0.07 -0.01 -0.58 -0.55 8.46 7.25 1cfpA14 SER 30 HA -0.07 0.13 0.47 -0.75 4.49 4.26 1cfpA14 SER 30 HB2 -0.04 0.06 0.02 -0.04 3.95 3.95 1cfpA14 SER 30 HB3 -0.04 0.02 0.06 -0.04 3.93 3.92 1cfpA14 GLU 31 H -0.09 0.01 0.01 -0.55 8.60 7.99 1cfpA14 GLU 31 HA -0.12 0.05 0.40 -0.75 4.29 3.87 1cfpA14 GLU 31 HB2 -0.09 -0.33 0.33 -0.04 2.09 1.95 1cfpA14 GLU 31 HB3 -0.16 0.21 0.14 -0.04 1.99 2.14 1cfpA14 GLU 31 HG2 -0.05 0.11 0.07 -0.04 2.34 2.43 1cfpA14 GLU 31 HG3 -0.05 -0.12 0.05 -0.04 2.34 2.19 1cfpA14 LEU 32 H -0.19 0.62 -0.24 -0.55 8.37 8.02 1cfpA14 LEU 32 HA -0.36 -0.03 0.21 -0.75 4.35 3.42 1cfpA14 LEU 32 HB2 -0.24 0.01 -0.22 -0.04 1.64 1.14 1cfpA14 LEU 32 HB3 -0.27 0.11 -0.14 -0.04 1.64 1.30 1cfpA14 LEU 32 HG -0.62 0.02 -0.21 -0.04 1.64 0.79 1cfpA14 LEU 32 HD13 -0.24 -0.02 -0.05 -0.04 0.93 0.58 1cfpA14 LEU 32 HD23 -0.72 -0.00 -0.10 -0.04 0.89 0.03 1cfpA14 LYS 33 H -0.17 0.28 -0.76 -0.55 8.42 7.21 1cfpA14 LYS 33 HA -0.11 -0.03 0.30 -0.75 4.32 3.73 1cfpA14 LYS 33 HB2 -0.10 0.19 0.34 -0.04 1.87 2.26 1cfpA14 LYS 33 HB3 -0.09 -0.01 0.20 -0.04 1.79 1.85 1cfpA14 LYS 33 HG2 -0.06 0.00 0.05 -0.04 1.46 1.41 1cfpA14 LYS 33 HG3 -0.05 -0.04 0.03 -0.04 1.46 1.36 1cfpA14 LYS 33 HD2 -0.04 -0.01 -0.21 -0.04 1.69 1.38 1cfpA14 LYS 33 HD3 -0.04 -0.08 0.05 -0.04 1.68 1.57 1cfpA14 LYS 33 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 1cfpA14 LYS 33 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1cfpA14 GLU 34 H -0.15 0.44 -0.07 -0.55 8.60 8.28 1cfpA14 GLU 34 HA -0.06 -0.03 0.33 -0.75 4.29 3.77 1cfpA14 GLU 34 HB2 -0.18 0.22 0.23 -0.04 2.09 2.32 1cfpA14 GLU 34 HB3 -0.11 -0.02 -0.00 -0.04 1.99 1.82 1cfpA14 GLU 34 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 1cfpA14 GLU 34 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 1cfpA14 LEU 35 H -0.61 0.44 -0.14 -0.55 8.37 7.52 1cfpA14 LEU 35 HA -0.75 -0.05 0.26 -0.75 4.35 3.06 1cfpA14 LEU 35 HB2 -0.88 0.02 0.06 -0.04 1.64 0.80 1cfpA14 LEU 35 HB3 -0.31 0.15 0.02 -0.04 1.64 1.46 1cfpA14 LEU 35 HG -0.47 -0.02 0.03 -0.04 1.64 1.13 1cfpA14 LEU 35 HD13 -1.09 -0.02 -0.09 -0.04 0.93 -0.31 1cfpA14 LEU 35 HD23 0.32 -0.02 -0.11 -0.04 0.89 1.05 1cfpA14 ILE 36 H -0.12 0.63 -0.67 -0.55 8.25 7.54 1cfpA14 ILE 36 HA 0.11 -0.02 0.73 -0.75 4.18 4.25 1cfpA14 ILE 36 HB -0.00 0.23 0.18 -0.04 1.89 2.25 1cfpA14 ILE 36 HG12 0.42 -0.06 -0.06 -0.04 1.49 1.75 1cfpA14 ILE 36 HG13 0.35 -0.05 -0.15 -0.04 1.21 1.32 1cfpA14 ILE 36 HG23 0.12 -0.03 -0.17 -0.04 0.93 0.81 1cfpA14 ILE 36 HD13 -0.19 0.01 -0.22 -0.04 0.88 0.43 1cfpA14 ASN 37 H -0.02 0.79 0.26 -0.55 8.53 9.02 1cfpA14 ASN 37 HA 0.03 0.04 0.33 -0.75 4.76 4.41 1cfpA14 ASN 37 HB2 0.01 -0.02 0.04 -0.04 2.88 2.87 1cfpA14 ASN 37 HB3 -0.02 0.07 0.04 -0.04 2.79 2.84 1cfpA14 ASN 37 HD21 -0.01 -0.02 -0.10 -0.04 7.03 6.86 1cfpA14 ASN 37 HD22 0.00 -0.03 -0.09 -0.04 7.74 7.58 1cfpA14 ASN 38 H 0.02 0.89 -0.25 -0.55 8.53 8.64 1cfpA14 ASN 38 HA 0.04 0.08 0.51 -0.75 4.76 4.63 1cfpA14 ASN 38 HB2 0.12 0.15 -0.21 -0.04 2.88 2.90 1cfpA14 ASN 38 HB3 0.14 -0.05 -0.06 -0.04 2.79 2.78 1cfpA14 ASN 38 HD21 0.15 -0.06 -0.29 -0.04 7.03 6.79 1cfpA14 ASN 38 HD22 0.08 -0.01 -0.07 -0.04 7.74 7.69 1cfpA14 GLU 39 H 0.06 0.18 -0.56 -0.55 8.60 7.73 1cfpA14 GLU 39 HA 0.06 0.17 0.87 -0.75 4.29 4.64 1cfpA14 GLU 39 HB2 0.09 0.08 0.17 -0.04 2.09 2.39 1cfpA14 GLU 39 HB3 0.08 -0.08 0.03 -0.04 1.99 1.99 1cfpA14 GLU 39 HG2 0.13 -0.04 -0.10 -0.04 2.34 2.29 1cfpA14 GLU 39 HG3 0.13 -0.13 -0.81 -0.04 2.34 1.50 1cfpA14 LEU 40 H 0.05 0.49 0.15 -0.55 8.37 8.52 1cfpA14 LEU 40 HA -0.06 0.08 0.79 -0.75 4.35 4.40 1cfpA14 LEU 40 HB2 0.10 0.15 0.26 -0.04 1.64 2.10 1cfpA14 LEU 40 HB3 -0.11 -0.14 0.15 -0.04 1.64 1.50 1cfpA14 LEU 40 HG 0.03 0.02 0.08 -0.04 1.64 1.74 1cfpA14 LEU 40 HD13 0.06 0.00 0.04 -0.04 0.93 0.99 1cfpA14 LEU 40 HD23 -0.17 0.02 -0.07 -0.04 0.89 0.63 1cfpA14 SER 41 H 0.02 0.39 -0.22 -0.55 8.46 8.10 1cfpA14 SER 41 HA 0.02 0.14 0.39 -0.75 4.49 4.28 1cfpA14 SER 41 HB2 -0.03 -0.03 0.07 -0.04 3.95 3.92 1cfpA14 SER 41 HB3 -0.07 -0.01 0.00 -0.04 3.93 3.81 1cfpA14 HIS 42 H 0.09 0.10 -0.23 -0.55 8.41 7.82 1cfpA14 HIS 42 HA 0.07 0.12 0.44 -0.75 4.63 4.50 1cfpA14 HIS 42 HB2 -0.08 -0.04 0.10 -0.04 3.26 3.20 1cfpA14 HIS 42 HB3 0.06 0.03 -0.05 -0.04 3.20 3.19 1cfpA14 HIS 42 HD2 0.09 0.01 0.03 -0.04 6.97 7.06 1cfpA14 HIS 42 HE1 0.06 0.02 -0.00 -0.04 7.75 7.77 1cfpA14 PHE 43 H 0.21 0.13 -0.23 -0.55 8.34 7.90 1cfpA14 PHE 43 HA 0.04 -0.06 0.39 -0.75 4.62 4.23 1cfpA14 PHE 43 HB2 0.02 0.07 0.09 -0.04 3.15 3.29 1cfpA14 PHE 43 HB3 0.02 0.06 -0.02 -0.04 3.06 3.08 1cfpA14 PHE 43 HD2 -0.00 -0.03 -0.13 -0.04 7.28 7.08 1cfpA14 PHE 43 HE2 -0.04 0.05 -0.17 -0.04 7.38 7.17 1cfpA14 PHE 43 HZ -0.04 0.06 -0.07 -0.04 7.32 7.23 1cfpA14 LEU 44 H 0.14 0.21 -0.97 -0.55 8.37 7.21 1cfpA14 LEU 44 HA 0.07 0.01 0.24 -0.75 4.35 3.92 1cfpA14 LEU 44 HB2 0.04 0.13 0.19 -0.04 1.64 1.96 1cfpA14 LEU 44 HB3 0.03 -0.02 0.03 -0.04 1.64 1.64 1cfpA14 LEU 44 HG 0.02 -0.02 0.02 -0.04 1.64 1.61 1cfpA14 LEU 44 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 1cfpA14 LEU 44 HD23 0.00 -0.00 0.01 -0.04 0.89 0.86 1cfpA14 GLU 45 H 0.09 0.29 -0.52 -0.55 8.60 7.92 1cfpA14 GLU 45 HA 0.02 0.11 0.48 -0.75 4.29 4.14 1cfpA14 GLU 45 HB2 0.08 0.22 0.17 -0.04 2.09 2.52 1cfpA14 GLU 45 HB3 0.04 -0.24 0.02 -0.04 1.99 1.77 1cfpA14 GLU 45 HG2 0.02 0.01 0.05 -0.04 2.34 2.38 1cfpA14 GLU 45 HG3 0.03 0.03 -0.01 -0.04 2.34 2.35 1cfpA14 GLU 46 H 0.04 0.08 -0.17 -0.55 8.60 8.01 1cfpA14 GLU 46 HA -0.28 -0.06 0.32 -0.75 4.29 3.51 1cfpA14 GLU 46 HB2 -0.12 -0.09 0.04 -0.04 2.09 1.88 1cfpA14 GLU 46 HB3 -0.04 0.14 -0.69 -0.04 1.99 1.36 1cfpA14 GLU 46 HG2 -0.05 0.18 -0.08 -0.04 2.34 2.35 1cfpA14 GLU 46 HG3 -0.09 -0.13 0.11 -0.04 2.34 2.20 1cfpA14 ILE 47 H -0.01 -0.03 -0.79 -0.55 8.25 6.87 1cfpA14 ILE 47 HA -0.05 0.18 0.57 -0.75 4.18 4.13 1cfpA14 ILE 47 HB -0.01 0.15 -0.03 -0.04 1.89 1.97 1cfpA14 ILE 47 HG12 -0.02 0.03 0.03 -0.04 1.49 1.49 1cfpA14 ILE 47 HG13 -0.00 0.00 -0.02 -0.04 1.21 1.15 1cfpA14 ILE 47 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.74 1cfpA14 ILE 47 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.71 1cfpA14 LYS 48 H 0.01 0.02 -0.12 -0.55 8.42 7.77 1cfpA14 LYS 48 HA 0.03 0.06 0.29 -0.75 4.32 3.95 1cfpA14 LYS 48 HB2 0.15 -0.07 -0.02 -0.04 1.87 1.89 1cfpA14 LYS 48 HB3 0.16 0.06 -0.05 -0.04 1.79 1.92 1cfpA14 LYS 48 HG2 0.16 0.00 -0.02 -0.04 1.46 1.56 1cfpA14 LYS 48 HG3 0.09 0.04 0.04 -0.04 1.46 1.58 1cfpA14 LYS 48 HD2 0.09 0.04 -0.02 -0.04 1.69 1.76 1cfpA14 LYS 48 HD3 0.07 -0.16 -0.02 -0.04 1.68 1.52 1cfpA14 LYS 48 HE2 0.13 -0.08 0.05 -0.04 2.99 3.05 1cfpA14 LYS 48 HE3 0.24 0.00 -0.05 -0.04 2.99 3.14 1cfpA14 GLU 49 H -0.12 0.08 -1.31 -0.55 8.60 6.70 1cfpA14 GLU 49 HA -0.08 0.12 0.68 -0.75 4.29 4.26 1cfpA14 GLU 49 HB2 -0.16 -0.02 0.04 -0.04 2.09 1.92 1cfpA14 GLU 49 HB3 -0.09 0.17 -0.20 -0.04 1.99 1.83 1cfpA14 GLU 49 HG2 -0.45 -0.18 -0.30 -0.04 2.34 1.37 1cfpA14 GLU 49 HG3 -0.38 0.05 0.05 -0.04 2.34 2.02 1cfpA14 GLN 50 H -0.06 0.21 0.07 -0.55 8.47 8.14 1cfpA14 GLN 50 HA -0.06 0.17 0.49 -0.75 4.36 4.21 1cfpA14 GLN 50 HB2 -0.04 0.03 0.24 -0.04 2.15 2.34 1cfpA14 GLN 50 HB3 -0.04 0.00 0.14 -0.04 2.02 2.09 1cfpA14 GLN 50 HG2 -0.04 0.06 0.08 -0.04 2.40 2.46 1cfpA14 GLN 50 HG3 -0.03 0.04 0.07 -0.04 2.39 2.43 1cfpA14 GLN 50 HE21 -0.04 -0.03 -0.05 -0.04 6.97 6.81 1cfpA14 GLN 50 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.60 1cfpA14 GLU 51 H -0.05 0.17 0.10 -0.55 8.60 8.28 1cfpA14 GLU 51 HA -0.04 0.05 0.35 -0.75 4.29 3.89 1cfpA14 GLU 51 HB2 -0.04 0.01 0.16 -0.04 2.09 2.18 1cfpA14 GLU 51 HB3 -0.05 0.06 0.06 -0.04 1.99 2.01 1cfpA14 GLU 51 HG2 -0.04 0.00 -0.06 -0.04 2.34 2.20 1cfpA14 GLU 51 HG3 -0.03 -0.01 0.08 -0.04 2.34 2.34 1cfpA14 VAL 52 H -0.09 -0.00 -1.01 -0.55 8.24 6.59 1cfpA14 VAL 52 HA -0.08 0.04 0.58 -0.75 4.13 3.92 1cfpA14 VAL 52 HB -0.20 0.12 0.03 -0.04 2.12 2.03 1cfpA14 VAL 52 HG13 -0.17 -0.04 -0.11 -0.04 0.97 0.61 1cfpA14 VAL 52 HG23 -0.08 0.00 0.07 -0.04 0.95 0.90 1cfpA14 VAL 53 H -0.12 0.58 0.16 -0.55 8.24 8.31 1cfpA14 VAL 53 HA -0.11 -0.05 0.39 -0.75 4.13 3.60 1cfpA14 VAL 53 HB -0.07 0.07 0.24 -0.04 2.12 2.32 1cfpA14 VAL 53 HG13 -0.05 -0.03 0.02 -0.04 0.97 0.87 1cfpA14 VAL 53 HG23 -0.11 -0.09 0.23 -0.04 0.95 0.93 1cfpA14 ASP 54 H -0.06 0.29 -0.81 -0.55 8.40 7.28 1cfpA14 ASP 54 HA -0.03 0.03 0.43 -0.75 4.63 4.31 1cfpA14 ASP 54 HB2 -0.03 -0.06 0.03 -0.04 2.71 2.61 1cfpA14 ASP 54 HB3 -0.04 0.31 0.14 -0.04 2.70 3.07 1cfpA14 LYS 55 H -0.05 0.25 0.03 -0.55 8.42 8.09 1cfpA14 LYS 55 HA -0.02 0.01 0.51 -0.75 4.32 4.06 1cfpA14 LYS 55 HB2 -0.07 -0.01 0.38 -0.04 1.87 2.12 1cfpA14 LYS 55 HB3 -0.07 0.00 0.04 -0.04 1.79 1.73 1cfpA14 LYS 55 HG2 -0.05 0.04 0.04 -0.04 1.46 1.45 1cfpA14 LYS 55 HG3 -0.04 -0.04 0.03 -0.04 1.46 1.37 1cfpA14 LYS 55 HD2 -0.03 -0.08 -0.29 -0.04 1.69 1.25 1cfpA14 LYS 55 HD3 -0.04 0.42 0.17 -0.04 1.68 2.20 1cfpA14 LYS 55 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.89 1cfpA14 LYS 55 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 1cfpA14 VAL 56 H -0.08 0.45 0.12 -0.55 8.24 8.18 1cfpA14 VAL 56 HA -0.09 -0.05 0.25 -0.75 4.13 3.48 1cfpA14 VAL 56 HB -0.09 0.08 -0.06 -0.04 2.12 2.00 1cfpA14 VAL 56 HG13 0.07 -0.02 -0.14 -0.04 0.97 0.84 1cfpA14 VAL 56 HG23 -0.19 -0.02 -0.05 -0.04 0.95 0.65 1cfpA14 MET 57 H -0.00 0.41 -0.43 -0.55 8.47 7.89 1cfpA14 MET 57 HA 0.06 -0.04 0.42 -0.75 4.52 4.21 1cfpA14 MET 57 HB2 -0.00 0.29 0.18 -0.04 2.15 2.58 1cfpA14 MET 57 HB3 0.00 -0.10 0.01 -0.04 2.03 1.90 1cfpA14 MET 57 HG2 0.01 -0.10 -0.03 -0.04 2.63 2.47 1cfpA14 MET 57 HG3 -0.02 0.11 0.16 -0.04 2.56 2.77 1cfpA14 MET 57 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.00 1cfpA14 GLU 58 H 0.01 0.44 -0.27 -0.55 8.60 8.24 1cfpA14 GLU 58 HA 0.01 -0.05 0.38 -0.75 4.29 3.88 1cfpA14 GLU 58 HB2 0.00 0.02 0.24 -0.04 2.09 2.31 1cfpA14 GLU 58 HB3 0.01 0.15 0.47 -0.04 1.99 2.58 1cfpA14 GLU 58 HG2 0.00 -0.05 0.00 -0.04 2.34 2.26 1cfpA14 GLU 58 HG3 0.03 -0.05 -0.25 -0.04 2.34 2.02 1cfpA14 THR 59 H 0.09 0.53 -0.28 -0.55 8.28 8.07 1cfpA14 THR 59 HA 0.08 0.01 0.59 -0.75 4.39 4.32 1cfpA14 THR 59 HB 0.32 0.13 0.11 -0.04 4.32 4.85 1cfpA14 THR 59 HG23 0.28 -0.05 -0.07 -0.04 1.22 1.35 1cfpA14 LEU 60 H 0.29 0.55 0.05 -0.55 8.37 8.71 1cfpA14 LEU 60 HA -0.33 -0.08 0.31 -0.75 4.35 3.49 1cfpA14 LEU 60 HB2 0.15 0.06 0.12 -0.04 1.64 1.94 1cfpA14 LEU 60 HB3 0.05 0.05 0.17 -0.04 1.64 1.88 1cfpA14 LEU 60 HG -0.09 0.00 -0.20 -0.04 1.64 1.31 1cfpA14 LEU 60 HD13 -0.44 -0.03 -0.02 -0.04 0.93 0.40 1cfpA14 LEU 60 HD23 -0.01 0.00 -0.09 -0.04 0.89 0.75 1cfpA14 ASP 61 H 0.02 0.76 -0.46 -0.55 8.40 8.17 1cfpA14 ASP 61 HA -0.03 -0.03 0.41 -0.75 4.63 4.23 1cfpA14 ASP 61 HB2 0.01 0.31 0.07 -0.04 2.71 3.05 1cfpA14 ASP 61 HB3 -0.00 -0.07 -0.04 -0.04 2.70 2.55 1cfpA14 SER 62 H 0.01 0.36 -0.21 -0.55 8.46 8.07 1cfpA14 SER 62 HA 0.00 0.09 0.70 -0.75 4.49 4.53 1cfpA14 SER 62 HB2 0.02 -0.20 0.05 -0.04 3.95 3.79 1cfpA14 SER 62 HB3 0.01 0.01 0.11 -0.04 3.93 4.02 1cfpA14 ASP 63 H 0.01 0.73 0.15 -0.55 8.40 8.75 1cfpA14 ASP 63 HA -0.01 -0.01 0.26 -0.75 4.63 4.12 1cfpA14 ASP 63 HB2 -0.05 0.06 -0.43 -0.04 2.71 2.25 1cfpA14 ASP 63 HB3 -0.06 -0.03 0.00 -0.04 2.70 2.57 1cfpA14 GLY 64 H 0.04 0.09 -0.06 -0.55 8.43 7.95 1cfpA14 GLY 64 HA2 0.04 -0.04 0.28 -0.51 4.01 3.78 1cfpA14 GLY 64 HA3 0.05 0.28 0.39 -0.51 4.01 4.22 1cfpA14 ASP 65 H 0.02 -0.21 -1.26 -0.55 8.40 6.40 1cfpA14 ASP 65 HA 0.01 -0.04 0.39 -0.75 4.63 4.24 1cfpA14 ASP 65 HB2 0.01 -0.12 -0.19 -0.04 2.71 2.37 1cfpA14 ASP 65 HB3 0.02 0.28 0.21 -0.04 2.70 3.17 1cfpA14 GLY 66 H -0.01 0.62 0.23 -0.55 8.43 8.72 1cfpA14 GLY 66 HA2 -0.02 -0.14 0.39 -0.51 4.01 3.73 1cfpA14 GLY 66 HA3 -0.01 0.00 0.44 -0.51 4.01 3.94 1cfpA14 GLU 67 H 0.01 0.66 -0.82 -0.55 8.60 7.90 1cfpA14 GLU 67 HA 0.02 -0.04 0.55 -0.75 4.29 4.07 1cfpA14 GLU 67 HB2 0.02 0.06 -0.18 -0.04 2.09 1.95 1cfpA14 GLU 67 HB3 0.03 0.38 0.06 -0.04 1.99 2.42 1cfpA14 GLU 67 HG2 0.06 -0.05 0.06 -0.04 2.34 2.37 1cfpA14 GLU 67 HG3 0.07 -0.15 -0.22 -0.04 2.34 1.99 1cfpA14 CYS 68 H 0.02 0.58 -0.02 -0.55 8.50 8.53 1cfpA14 CYS 68 HA 0.08 0.00 0.45 -0.75 4.58 4.36 1cfpA14 CYS 68 HB2 -0.04 0.13 0.12 -0.04 2.97 3.13 1cfpA14 CYS 68 HB3 -0.00 -0.11 0.23 -0.04 2.97 3.04 1cfpA14 ASP 69 H 0.15 0.32 0.08 -0.55 8.40 8.40 1cfpA14 ASP 69 HA 0.27 0.16 0.66 -0.75 4.63 4.96 1cfpA14 ASP 69 HB2 0.15 0.11 0.06 -0.04 2.71 2.98 1cfpA14 ASP 69 HB3 0.17 -0.05 0.07 -0.04 2.70 2.84 1cfpA14 PHE 70 H 0.11 0.33 0.16 -0.55 8.34 8.39 1cfpA14 PHE 70 HA -1.02 0.11 0.32 -0.75 4.62 3.28 1cfpA14 PHE 70 HB2 -0.11 -0.03 0.15 -0.04 3.15 3.12 1cfpA14 PHE 70 HB3 -0.12 0.05 0.06 -0.04 3.06 3.02 1cfpA14 PHE 70 HD2 -0.22 -0.01 0.08 -0.04 7.28 7.09 1cfpA14 PHE 70 HE2 -0.20 0.02 0.04 -0.04 7.38 7.21 1cfpA14 PHE 70 HZ -0.41 0.03 0.01 -0.04 7.32 6.92 1cfpA14 GLN 71 H 0.24 0.15 -0.05 -0.55 8.47 8.27 1cfpA14 GLN 71 HA 0.14 0.05 0.37 -0.75 4.36 4.18 1cfpA14 GLN 71 HB2 0.08 0.04 0.06 -0.04 2.15 2.30 1cfpA14 GLN 71 HB3 0.09 0.03 0.09 -0.04 2.02 2.18 1cfpA14 GLN 71 HG2 0.10 0.01 0.01 -0.04 2.40 2.47 1cfpA14 GLN 71 HG3 0.14 -0.04 -0.13 -0.04 2.39 2.33 1cfpA14 GLN 71 HE21 0.08 -0.03 -0.15 -0.04 6.97 6.83 1cfpA14 GLN 71 HE22 0.05 0.04 -0.06 -0.04 7.69 7.68 1cfpA14 GLU 72 H 0.27 0.69 -0.58 -0.55 8.60 8.42 1cfpA14 GLU 72 HA 0.13 0.05 0.54 -0.75 4.29 4.26 1cfpA14 GLU 72 HB2 0.21 0.08 -0.20 -0.04 2.09 2.14 1cfpA14 GLU 72 HB3 0.12 -0.06 0.06 -0.04 1.99 2.07 1cfpA14 GLU 72 HG2 0.14 -0.10 -0.14 -0.04 2.34 2.20 1cfpA14 GLU 72 HG3 0.19 -0.11 0.07 -0.04 2.34 2.45 1cfpA14 PHE 73 H 0.47 0.51 -0.17 -0.55 8.34 8.60 1cfpA14 PHE 73 HA 0.01 0.05 0.34 -0.75 4.62 4.27 1cfpA14 PHE 73 HB2 -0.40 0.05 -0.05 -0.04 3.15 2.71 1cfpA14 PHE 73 HB3 0.32 0.19 0.10 -0.04 3.06 3.62 1cfpA14 PHE 73 HD2 0.17 -0.02 -0.08 -0.04 7.28 7.31 1cfpA14 PHE 73 HE2 0.13 0.02 -0.07 -0.04 7.38 7.42 1cfpA14 PHE 73 HZ 0.10 0.02 -0.07 -0.04 7.32 7.33 1cfpA14 MET 74 H -0.20 0.31 -0.10 -0.55 8.47 7.94 1cfpA14 MET 74 HA -0.66 0.05 0.30 -0.75 4.52 3.46 1cfpA14 MET 74 HB2 -0.11 0.03 -0.00 -0.04 2.15 2.02 1cfpA14 MET 74 HB3 -0.18 0.01 -0.01 -0.04 2.03 1.82 1cfpA14 MET 74 HG2 -0.76 0.02 -0.03 -0.04 2.63 1.82 1cfpA14 MET 74 HG3 -0.61 0.01 0.02 -0.04 2.56 1.94 1cfpA14 MET 74 HE3 -0.02 0.00 -0.05 -0.04 2.10 2.00 1cfpA14 ALA 75 H 0.02 0.08 -0.93 -0.55 8.40 7.02 1cfpA14 ALA 75 HA -0.01 0.04 0.39 -0.75 4.34 4.00 1cfpA14 ALA 75 HB3 0.08 -0.01 0.21 -0.04 1.41 1.64 1cfpA14 PHE 76 H 0.22 0.70 0.07 -0.55 8.34 8.77 1cfpA14 PHE 76 HA -0.02 0.01 0.44 -0.75 4.62 4.29 1cfpA14 PHE 76 HB2 0.01 -0.06 0.07 -0.04 3.15 3.13 1cfpA14 PHE 76 HB3 0.03 0.17 0.18 -0.04 3.06 3.40 1cfpA14 PHE 76 HD2 0.02 -0.03 -0.14 -0.04 7.28 7.08 1cfpA14 PHE 76 HE2 0.00 0.20 -0.01 -0.04 7.38 7.53 1cfpA14 PHE 76 HZ 0.01 0.03 -0.08 -0.04 7.32 7.23 1cfpA14 VAL 77 H 0.28 0.63 -0.09 -0.55 8.24 8.51 1cfpA14 VAL 77 HA 0.02 -0.01 0.30 -0.75 4.13 3.69 1cfpA14 VAL 77 HB 0.20 0.28 0.09 -0.04 2.12 2.64 1cfpA14 VAL 77 HG13 -0.18 0.01 -0.11 -0.04 0.97 0.64 1cfpA14 VAL 77 HG23 0.21 -0.01 -0.00 -0.04 0.95 1.10 1cfpA14 ALA 78 H -0.15 0.35 -0.74 -0.55 8.40 7.32 1cfpA14 ALA 78 HA -0.51 -0.06 0.44 -0.75 4.34 3.46 1cfpA14 ALA 78 HB3 -0.21 0.11 0.12 -0.04 1.41 1.39 1cfpA14 MET 79 H -0.23 0.43 0.01 -0.55 8.47 8.14 1cfpA14 MET 79 HA -0.17 0.00 0.36 -0.75 4.52 3.96 1cfpA14 MET 79 HB2 -0.14 0.06 0.21 -0.04 2.15 2.24 1cfpA14 MET 79 HB3 -0.35 -0.01 0.08 -0.04 2.03 1.71 1cfpA14 MET 79 HG2 -0.07 0.00 0.02 -0.04 2.63 2.53 1cfpA14 MET 79 HG3 -0.03 -0.06 -0.02 -0.04 2.56 2.41 1cfpA14 MET 79 HE3 -0.08 -0.07 -0.33 -0.04 2.10 1.58 1cfpA14 ILE 80 H -0.58 0.77 -0.20 -0.55 8.25 7.69 1cfpA14 ILE 80 HA -0.21 -0.02 0.31 -0.75 4.18 3.51 1cfpA14 ILE 80 HB -0.25 0.09 0.16 -0.04 1.89 1.84 1cfpA14 ILE 80 HG12 -1.63 0.28 -0.05 -0.04 1.49 0.05 1cfpA14 ILE 80 HG13 -0.69 -0.02 -0.07 -0.04 1.21 0.39 1cfpA14 ILE 80 HG23 0.18 -0.02 -0.09 -0.04 0.93 0.96 1cfpA14 ILE 80 HD13 -0.46 -0.00 -0.01 -0.04 0.88 0.36 1cfpA14 THR 81 H -0.24 0.49 -0.08 -0.55 8.28 7.91 1cfpA14 THR 81 HA -0.07 -0.08 0.07 -0.75 4.39 3.55 1cfpA14 THR 81 HB -0.75 -0.00 0.04 -0.04 4.32 3.57 1cfpA14 THR 81 HG23 -0.04 -0.00 0.10 -0.04 1.22 1.24 1cfpA14 THR 82 H -0.27 0.75 -0.34 -0.55 8.28 7.87 1cfpA14 THR 82 HA -0.10 -0.06 0.47 -0.75 4.39 3.95 1cfpA14 THR 82 HB -0.11 -0.05 0.02 -0.04 4.32 4.14 1cfpA14 THR 82 HG23 -0.16 -0.05 0.03 -0.04 1.22 0.99 1cfpA14 ALA 83 H -0.09 0.50 -0.27 -0.55 8.40 7.99 1cfpA14 ALA 83 HA -0.05 0.03 0.62 -0.75 4.34 4.19 1cfpA14 ALA 83 HB3 -0.08 -0.06 0.13 -0.04 1.41 1.35 1cfpA14 CYS 84 H 0.06 0.38 -0.32 -0.55 8.50 8.06 1cfpA14 CYS 84 HA 0.36 -0.10 0.37 -0.75 4.58 4.45 1cfpA14 CYS 84 HB2 0.28 -0.14 -0.07 -0.04 2.97 3.00 1cfpA14 CYS 84 HB3 0.10 0.42 0.13 -0.04 2.97 3.58 1cfpA14 HIS 85 H 0.17 0.32 0.09 -0.55 8.41 8.45 1cfpA14 HIS 85 HA 0.05 0.17 0.83 -0.75 4.63 4.93 1cfpA14 HIS 85 HB2 0.07 -0.05 -0.01 -0.04 3.26 3.23 1cfpA14 HIS 85 HB3 0.06 -0.04 0.15 -0.04 3.20 3.34 1cfpA14 HIS 85 HD2 0.04 0.04 0.07 -0.04 6.97 7.07 1cfpA14 HIS 85 HE1 0.03 -0.02 0.02 -0.04 7.75 7.73 1cfpA14 GLU 86 H 0.26 0.02 0.09 -0.55 8.60 8.43 1cfpA14 GLU 86 HA 0.12 0.02 0.32 -0.75 4.29 4.00 1cfpA14 GLU 86 HB2 0.04 0.01 0.18 -0.04 2.09 2.28 1cfpA14 GLU 86 HB3 0.08 -0.07 0.21 -0.04 1.99 2.16 1cfpA14 GLU 86 HG2 0.13 -0.06 0.08 -0.04 2.34 2.45 1cfpA14 GLU 86 HG3 0.15 0.10 -0.06 -0.04 2.34 2.49 1cfpA14 PHE 87 H 0.22 -0.02 0.04 -0.55 8.34 8.04 1cfpA14 PHE 87 HA 0.14 0.18 0.80 -0.75 4.62 4.99 1cfpA14 PHE 87 HB2 0.01 -0.06 0.08 -0.04 3.15 3.13 1cfpA14 PHE 87 HB3 -0.03 -0.04 0.01 -0.04 3.06 2.96 1cfpA14 PHE 87 HD2 -0.14 -0.02 -0.11 -0.04 7.28 6.97 1cfpA14 PHE 87 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.28 1cfpA14 PHE 87 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.27 1cfpA14 PHE 88 H 0.24 0.15 0.01 -0.55 8.34 8.19 1cfpA14 PHE 88 HA 0.02 -0.10 -0.12 -0.75 4.62 3.67 1cfpA14 PHE 88 HB2 0.22 0.18 -0.82 -0.04 3.15 2.69 1cfpA14 PHE 88 HB3 0.08 -0.27 0.10 -0.04 3.06 2.93 1cfpA14 PHE 88 HD2 0.11 -0.02 -0.05 -0.04 7.28 7.28 1cfpA14 PHE 88 HE2 0.14 0.00 -0.04 -0.04 7.38 7.44 1cfpA14 PHE 88 HZ 0.09 -0.01 -0.03 -0.04 7.32 7.33 1cfpA14 GLU 89 H 0.19 0.02 0.07 -0.55 8.60 8.34 1cfpA14 GLU 89 HA -0.01 0.12 0.70 -0.75 4.29 4.34 1cfpA14 GLU 89 HB2 -0.18 0.02 0.06 -0.04 2.09 1.96 1cfpA14 GLU 89 HB3 -0.09 -0.04 0.22 -0.04 1.99 2.04 1cfpA14 GLU 89 HG2 -0.42 0.07 -0.18 -0.04 2.34 1.77 1cfpA14 GLU 89 HG3 -0.78 -0.01 -0.01 -0.04 2.34 1.50 1cfpA14 HIS 90 H -0.02 0.08 0.07 -0.55 8.41 7.99 1cfpA14 HIS 90 HA -0.03 0.07 0.36 -0.75 4.63 4.28 1cfpA14 HIS 90 HB2 0.00 -0.06 0.19 -0.04 3.26 3.36 1cfpA14 HIS 90 HB3 -0.01 0.05 0.23 -0.04 3.20 3.43 1cfpA14 HIS 90 HD2 0.00 0.02 0.06 -0.04 6.97 7.00 1cfpA14 HIS 90 HE1 -0.19 -0.01 -0.01 -0.04 7.75 7.50 1cfpA14 GLU 91 H 0.12 0.82 0.11 -0.55 8.60 9.11 1cfpA14 GLU 91 HA 0.09 0.09 0.16 -0.75 4.29 3.88 1cfpA14 GLU 91 HB2 0.10 -0.14 0.11 -0.04 2.09 2.11 1cfpA14 GLU 91 HB3 0.17 0.45 -0.09 -0.04 1.99 2.48 1cfpA14 GLU 91 HG2 0.05 -0.13 0.05 -0.04 2.34 2.26 1cfpA14 GLU 91 HG3 0.01 0.03 0.11 -0.04 2.34 2.45