============================================================================= 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 -3.229 10.185 -6.227 -99.200 -91.000 HIS 16 0.900 -2.319 15.156 2.740 -99.200 -91.000 TYR 18 0.840 4.124 12.080 -4.169 -99.200 -91.000 HIS 26 0.900 -8.818 14.218 -4.164 -99.200 -91.000 HIS 43 0.900 16.354 0.737 -2.690 -99.200 -91.000 PHE 44 1.000 13.562 1.310 -9.703 -99.200 -91.000 PHE 71 1.000 -7.347 9.686 -6.216 -99.200 -91.000 PHE 74 1.000 0.758 7.051 -5.699 -99.200 -91.000 PHE 77 1.000 6.676 5.062 -13.498 -99.200 -91.000 HIS 86 0.900 13.373 -10.330 -12.159 -99.200 -91.000 PHE 88 1.000 9.620 -6.648 -6.383 -99.200 -91.000 PHE 89 1.000 5.568 -7.550 -6.469 -99.200 -91.000 HIS 91 0.900 12.632 -15.758 -1.365 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfpA17 MET 0 HA -0.00 0.06 0.17 -0.75 4.52 3.99 1cfpA17 MET 0 HB2 -0.00 -0.02 0.15 -0.04 2.15 2.24 1cfpA17 MET 0 HB3 0.00 0.09 0.09 -0.04 2.03 2.17 1cfpA17 MET 0 HG2 0.00 0.10 0.03 -0.04 2.63 2.73 1cfpA17 MET 0 HG3 -0.00 -0.24 -0.00 -0.04 2.56 2.27 1cfpA17 MET 0 HE3 0.00 -0.02 -0.13 -0.04 2.10 1.91 1cfpA17 SER 1 H -0.00 0.20 0.08 -0.55 8.46 8.19 1cfpA17 SER 1 HA -0.00 0.15 0.62 -0.75 4.49 4.50 1cfpA17 SER 1 HB2 -0.00 0.07 0.13 -0.04 3.95 4.11 1cfpA17 SER 1 HB3 -0.00 -0.08 0.15 -0.04 3.93 3.95 1cfpA17 GLU 2 H -0.00 0.31 -0.74 -0.55 8.60 7.62 1cfpA17 GLU 2 HA 0.00 0.04 0.28 -0.75 4.29 3.86 1cfpA17 GLU 2 HB2 -0.00 0.14 0.01 -0.04 2.09 2.20 1cfpA17 GLU 2 HB3 0.00 0.03 -0.08 -0.04 1.99 1.90 1cfpA17 GLU 2 HG2 0.00 0.03 0.01 -0.04 2.34 2.34 1cfpA17 GLU 2 HG3 0.00 -0.03 0.05 -0.04 2.34 2.31 1cfpA17 LEU 3 H -0.01 0.12 -0.76 -0.55 8.37 7.18 1cfpA17 LEU 3 HA -0.00 0.13 0.52 -0.75 4.35 4.24 1cfpA17 LEU 3 HB2 -0.01 0.01 0.12 -0.04 1.64 1.72 1cfpA17 LEU 3 HB3 -0.01 0.04 0.00 -0.04 1.64 1.63 1cfpA17 LEU 3 HG -0.02 0.02 0.01 -0.04 1.64 1.61 1cfpA17 LEU 3 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.76 1cfpA17 LEU 3 HD23 -0.03 0.02 0.01 -0.04 0.89 0.85 1cfpA17 GLU 4 H -0.00 0.16 0.10 -0.55 8.60 8.31 1cfpA17 GLU 4 HA -0.00 0.05 0.44 -0.75 4.29 4.03 1cfpA17 GLU 4 HB2 -0.00 0.02 0.15 -0.04 2.09 2.22 1cfpA17 GLU 4 HB3 -0.00 0.02 0.20 -0.04 1.99 2.17 1cfpA17 GLU 4 HG2 0.00 0.00 -0.22 -0.04 2.34 2.08 1cfpA17 GLU 4 HG3 0.00 0.01 0.06 -0.04 2.34 2.37 1cfpA17 LYS 5 H 0.00 0.71 -0.31 -0.55 8.42 8.26 1cfpA17 LYS 5 HA 0.01 0.08 0.43 -0.75 4.32 4.08 1cfpA17 LYS 5 HB2 0.00 0.03 -0.03 -0.04 1.87 1.83 1cfpA17 LYS 5 HB3 0.00 0.02 -0.04 -0.04 1.79 1.74 1cfpA17 LYS 5 HG2 0.00 -0.04 -0.04 -0.04 1.46 1.34 1cfpA17 LYS 5 HG3 0.00 -0.18 -0.57 -0.04 1.46 0.67 1cfpA17 LYS 5 HD2 0.00 0.02 -0.08 -0.04 1.69 1.59 1cfpA17 LYS 5 HD3 0.00 0.04 -0.06 -0.04 1.68 1.62 1cfpA17 LYS 5 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.87 1cfpA17 LYS 5 HE3 0.00 -0.06 -0.03 -0.04 2.99 2.86 1cfpA17 ALA 6 H 0.00 0.44 -0.27 -0.55 8.40 8.02 1cfpA17 ALA 6 HA 0.01 0.02 0.43 -0.75 4.34 4.05 1cfpA17 ALA 6 HB3 0.00 -0.01 0.23 -0.04 1.41 1.59 1cfpA17 VAL 7 H 0.01 0.63 -0.35 -0.55 8.24 7.98 1cfpA17 VAL 7 HA 0.02 -0.03 0.44 -0.75 4.13 3.81 1cfpA17 VAL 7 HB 0.00 0.05 0.30 -0.04 2.12 2.43 1cfpA17 VAL 7 HG13 0.00 -0.01 -0.07 -0.04 0.97 0.86 1cfpA17 VAL 7 HG23 -0.00 -0.04 -0.04 -0.04 0.95 0.83 1cfpA17 VAL 8 H 0.01 0.73 -0.05 -0.55 8.24 8.39 1cfpA17 VAL 8 HA 0.01 -0.03 0.32 -0.75 4.13 3.69 1cfpA17 VAL 8 HB 0.01 0.16 0.18 -0.04 2.12 2.42 1cfpA17 VAL 8 HG13 0.01 -0.02 -0.02 -0.04 0.97 0.90 1cfpA17 VAL 8 HG23 0.01 -0.02 0.09 -0.04 0.95 0.99 1cfpA17 ALA 9 H 0.03 0.18 -1.14 -0.55 8.40 6.92 1cfpA17 ALA 9 HA 0.04 0.06 0.53 -0.75 4.34 4.22 1cfpA17 ALA 9 HB3 0.04 0.07 0.13 -0.04 1.41 1.61 1cfpA17 LEU 10 H 0.07 0.72 0.25 -0.55 8.37 8.87 1cfpA17 LEU 10 HA 0.24 -0.01 0.44 -0.75 4.35 4.27 1cfpA17 LEU 10 HB2 0.10 0.08 0.26 -0.04 1.64 2.04 1cfpA17 LEU 10 HB3 0.35 -0.11 0.03 -0.04 1.64 1.87 1cfpA17 LEU 10 HG 0.14 0.00 0.06 -0.04 1.64 1.80 1cfpA17 LEU 10 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 1cfpA17 LEU 10 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.74 1cfpA17 ILE 11 H 0.06 0.86 -0.19 -0.55 8.25 8.43 1cfpA17 ILE 11 HA 0.02 -0.07 0.29 -0.75 4.18 3.67 1cfpA17 ILE 11 HB 0.01 -0.04 0.03 -0.04 1.89 1.85 1cfpA17 ILE 11 HG12 0.02 -0.13 0.11 -0.04 1.49 1.44 1cfpA17 ILE 11 HG13 0.04 0.02 -0.10 -0.04 1.21 1.12 1cfpA17 ILE 11 HG23 0.00 -0.04 -0.14 -0.04 0.93 0.72 1cfpA17 ILE 11 HD13 -0.00 -0.04 -0.12 -0.04 0.88 0.68 1cfpA17 ASP 12 H 0.08 0.34 -0.78 -0.55 8.40 7.49 1cfpA17 ASP 12 HA 0.11 0.03 0.44 -0.75 4.63 4.45 1cfpA17 ASP 12 HB2 0.06 0.14 0.23 -0.04 2.71 3.10 1cfpA17 ASP 12 HB3 0.09 -0.02 0.03 -0.04 2.70 2.76 1cfpA17 VAL 13 H 0.10 0.30 -0.18 -0.55 8.24 7.92 1cfpA17 VAL 13 HA 0.19 0.03 0.43 -0.75 4.13 4.02 1cfpA17 VAL 13 HB -0.16 -0.02 0.28 -0.04 2.12 2.18 1cfpA17 VAL 13 HG13 -0.71 -0.02 -0.07 -0.04 0.97 0.13 1cfpA17 VAL 13 HG23 0.16 0.06 0.04 -0.04 0.95 1.17 1cfpA17 PHE 14 H -0.08 0.39 0.03 -0.55 8.34 8.13 1cfpA17 PHE 14 HA -0.22 -0.14 0.21 -0.75 4.62 3.71 1cfpA17 PHE 14 HB2 -0.26 0.07 0.02 -0.04 3.15 2.95 1cfpA17 PHE 14 HB3 -0.11 0.10 -0.17 -0.04 3.06 2.83 1cfpA17 PHE 14 HD2 -0.00 0.08 -0.11 -0.04 7.28 7.21 1cfpA17 PHE 14 HE2 0.43 0.01 -0.15 -0.04 7.38 7.64 1cfpA17 PHE 14 HZ 0.32 -0.14 -0.63 -0.04 7.32 6.84 1cfpA17 HIS 15 H 0.24 0.30 -0.64 -0.55 8.41 7.76 1cfpA17 HIS 15 HA 0.14 -0.02 0.22 -0.75 4.63 4.22 1cfpA17 HIS 15 HB2 0.08 0.05 0.12 -0.04 3.26 3.47 1cfpA17 HIS 15 HB3 0.06 0.24 0.08 -0.04 3.20 3.54 1cfpA17 HIS 15 HD2 0.02 -0.00 0.02 -0.04 6.97 6.96 1cfpA17 HIS 15 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.69 1cfpA17 GLN 16 H 0.02 0.45 -0.14 -0.55 8.47 8.25 1cfpA17 GLN 16 HA -0.37 0.11 0.26 -0.75 4.36 3.60 1cfpA17 GLN 16 HB2 -0.14 -0.05 0.25 -0.04 2.15 2.17 1cfpA17 GLN 16 HB3 -0.28 -0.06 0.04 -0.04 2.02 1.67 1cfpA17 GLN 16 HG2 -0.23 -0.02 0.00 -0.04 2.40 2.11 1cfpA17 GLN 16 HG3 0.03 0.17 0.12 -0.04 2.39 2.66 1cfpA17 GLN 16 HE21 -0.14 -0.02 0.01 -0.04 6.97 6.79 1cfpA17 GLN 16 HE22 -0.09 -0.02 0.00 -0.04 7.69 7.54 1cfpA17 TYR 17 H -0.05 0.32 0.02 -0.55 8.29 8.03 1cfpA17 TYR 17 HA -0.17 -0.05 0.34 -0.75 4.56 3.93 1cfpA17 TYR 17 HB2 -0.51 0.03 -0.11 -0.04 3.06 2.42 1cfpA17 TYR 17 HB3 -0.43 -0.11 -0.07 -0.04 2.98 2.33 1cfpA17 TYR 17 HD2 -0.23 0.09 -0.03 -0.04 7.15 6.95 1cfpA17 TYR 17 HE2 -0.08 0.06 -0.06 -0.04 6.85 6.73 1cfpA17 SER 18 H -0.07 0.32 -0.09 -0.55 8.46 8.08 1cfpA17 SER 18 HA 0.07 0.01 0.47 -0.75 4.49 4.29 1cfpA17 SER 18 HB2 0.46 -0.35 -0.09 -0.04 3.95 3.93 1cfpA17 SER 18 HB3 0.05 -0.20 -0.12 -0.04 3.93 3.61 1cfpA17 GLY 19 H -0.03 0.37 -0.77 -0.55 8.43 7.45 1cfpA17 GLY 19 HA2 0.01 0.11 0.78 -0.51 4.01 4.40 1cfpA17 GLY 19 HA3 0.00 -0.00 0.46 -0.51 4.01 3.95 1cfpA17 ARG 20 H -0.08 0.04 0.10 -0.55 8.46 7.97 1cfpA17 ARG 20 HA -0.13 0.16 0.97 -0.75 4.34 4.58 1cfpA17 ARG 20 HB2 -0.15 -0.09 0.05 -0.04 1.90 1.66 1cfpA17 ARG 20 HB3 -0.21 -0.09 -0.02 -0.04 1.80 1.43 1cfpA17 ARG 20 HG2 -0.13 0.34 0.22 -0.04 1.67 2.06 1cfpA17 ARG 20 HG3 -0.11 -0.11 -0.08 -0.04 1.67 1.33 1cfpA17 ARG 20 HD2 -0.37 -0.09 -0.32 -0.04 3.22 2.40 1cfpA17 ARG 20 HD3 -0.23 -0.09 -0.02 -0.04 3.22 2.83 1cfpA17 GLU 21 H -0.06 -0.05 0.13 -0.55 8.60 8.09 1cfpA17 GLU 21 HA -0.03 0.09 0.42 -0.75 4.29 4.01 1cfpA17 GLU 21 HB2 -0.06 0.27 -0.26 -0.04 2.09 2.00 1cfpA17 GLU 21 HB3 -0.05 -0.12 -0.10 -0.04 1.99 1.68 1cfpA17 GLU 21 HG2 -0.03 -0.08 -0.02 -0.04 2.34 2.16 1cfpA17 GLU 21 HG3 -0.03 0.01 0.08 -0.04 2.34 2.36 1cfpA17 GLY 22 H -0.04 -0.01 0.17 -0.55 8.43 8.01 1cfpA17 GLY 22 HA2 -0.01 0.03 0.41 -0.51 4.01 3.92 1cfpA17 GLY 22 HA3 -0.00 -0.10 0.46 -0.51 4.01 3.87 1cfpA17 ASP 23 H 0.03 -0.01 0.09 -0.55 8.40 7.97 1cfpA17 ASP 23 HA 0.03 0.12 0.41 -0.75 4.63 4.43 1cfpA17 ASP 23 HB2 0.08 0.04 0.06 -0.04 2.71 2.86 1cfpA17 ASP 23 HB3 0.06 -0.15 0.17 -0.04 2.70 2.74 1cfpA17 LYS 24 H 0.06 -0.03 0.13 -0.55 8.42 8.03 1cfpA17 LYS 24 HA 0.02 0.27 0.74 -0.75 4.32 4.60 1cfpA17 LYS 24 HB2 0.03 -0.12 0.19 -0.04 1.87 1.93 1cfpA17 LYS 24 HB3 -0.02 0.02 0.03 -0.04 1.79 1.77 1cfpA17 LYS 24 HG2 -0.02 0.06 0.03 -0.04 1.46 1.49 1cfpA17 LYS 24 HG3 0.00 0.03 -0.08 -0.04 1.46 1.37 1cfpA17 LYS 24 HD2 -0.00 -0.05 0.02 -0.04 1.69 1.62 1cfpA17 LYS 24 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 1cfpA17 LYS 24 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1cfpA17 LYS 24 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1cfpA17 HIS 25 H 0.16 -0.03 0.05 -0.55 8.41 8.05 1cfpA17 HIS 25 HA 0.29 0.32 0.78 -0.75 4.63 5.27 1cfpA17 HIS 25 HB2 0.03 -0.04 -0.02 -0.04 3.26 3.19 1cfpA17 HIS 25 HB3 -0.09 -0.08 0.25 -0.04 3.20 3.24 1cfpA17 HIS 25 HD2 0.34 0.16 0.03 -0.04 6.97 7.46 1cfpA17 HIS 25 HE1 0.12 -0.02 -0.02 -0.04 7.75 7.79 1cfpA17 LYS 26 H 0.30 0.38 -0.09 -0.55 8.42 8.46 1cfpA17 LYS 26 HA 0.44 -0.01 0.67 -0.75 4.32 4.67 1cfpA17 LYS 26 HB2 0.12 0.02 -0.35 -0.04 1.87 1.63 1cfpA17 LYS 26 HB3 0.12 -0.03 -0.10 -0.04 1.79 1.75 1cfpA17 LYS 26 HG2 0.17 -0.14 -0.01 -0.04 1.46 1.44 1cfpA17 LYS 26 HG3 0.08 0.04 -0.07 -0.04 1.46 1.47 1cfpA17 LYS 26 HD2 0.12 0.07 -0.47 -0.04 1.69 1.36 1cfpA17 LYS 26 HD3 0.11 -0.16 -0.34 -0.04 1.68 1.25 1cfpA17 LYS 26 HE2 0.06 -0.05 -0.13 -0.04 2.99 2.83 1cfpA17 LYS 26 HE3 0.05 -0.07 -0.16 -0.04 2.99 2.77 1cfpA17 LEU 27 H 0.29 0.36 0.25 -0.55 8.37 8.72 1cfpA17 LEU 27 HA -0.04 0.14 0.82 -0.75 4.35 4.51 1cfpA17 LEU 27 HB2 0.07 -0.00 0.08 -0.04 1.64 1.75 1cfpA17 LEU 27 HB3 -0.01 -0.09 -0.07 -0.04 1.64 1.43 1cfpA17 LEU 27 HG -0.77 -0.03 -0.11 -0.04 1.64 0.69 1cfpA17 LEU 27 HD13 -0.15 0.02 -0.07 -0.04 0.93 0.69 1cfpA17 LEU 27 HD23 -1.11 -0.04 -0.43 -0.04 0.89 -0.73 1cfpA17 LYS 28 H 0.00 0.16 0.18 -0.55 8.42 8.21 1cfpA17 LYS 28 HA 0.02 0.14 0.81 -0.75 4.32 4.54 1cfpA17 LYS 28 HB2 0.02 0.06 -0.21 -0.04 1.87 1.71 1cfpA17 LYS 28 HB3 0.01 -0.12 -0.01 -0.04 1.79 1.62 1cfpA17 LYS 28 HG2 0.00 -0.07 0.12 -0.04 1.46 1.46 1cfpA17 LYS 28 HG3 0.02 0.06 -0.01 -0.04 1.46 1.49 1cfpA17 LYS 28 HD2 0.01 0.10 0.00 -0.04 1.69 1.76 1cfpA17 LYS 28 HD3 0.02 0.02 -0.07 -0.04 1.68 1.61 1cfpA17 LYS 28 HE2 0.00 -0.14 0.02 -0.04 2.99 2.84 1cfpA17 LYS 28 HE3 0.00 0.10 0.01 -0.04 2.99 3.06 1cfpA17 LYS 29 H -0.02 0.23 0.15 -0.55 8.42 8.23 1cfpA17 LYS 29 HA -0.07 0.10 0.35 -0.75 4.32 3.94 1cfpA17 LYS 29 HB2 -0.03 -0.08 0.20 -0.04 1.87 1.93 1cfpA17 LYS 29 HB3 -0.04 0.09 0.02 -0.04 1.79 1.82 1cfpA17 LYS 29 HG2 -0.09 0.17 0.06 -0.04 1.46 1.56 1cfpA17 LYS 29 HG3 -0.07 -0.09 0.13 -0.04 1.46 1.40 1cfpA17 LYS 29 HD2 -0.04 0.23 0.12 -0.04 1.69 1.96 1cfpA17 LYS 29 HD3 -0.03 -0.16 0.13 -0.04 1.68 1.59 1cfpA17 LYS 29 HE2 -0.05 -0.02 0.03 -0.04 2.99 2.92 1cfpA17 LYS 29 HE3 -0.03 0.15 0.09 -0.04 2.99 3.15 1cfpA17 SER 30 H -0.01 0.09 -0.21 -0.55 8.46 7.78 1cfpA17 SER 30 HA -0.00 0.09 0.34 -0.75 4.49 4.16 1cfpA17 SER 30 HB2 -0.00 -0.08 0.09 -0.04 3.95 3.91 1cfpA17 SER 30 HB3 -0.01 0.08 -0.01 -0.04 3.93 3.95 1cfpA17 GLU 31 H 0.01 -0.00 -0.17 -0.55 8.60 7.89 1cfpA17 GLU 31 HA 0.06 0.08 0.41 -0.75 4.29 4.08 1cfpA17 GLU 31 HB2 0.02 -0.15 0.19 -0.04 2.09 2.11 1cfpA17 GLU 31 HB3 0.13 0.06 0.08 -0.04 1.99 2.22 1cfpA17 GLU 31 HG2 0.00 0.01 0.08 -0.04 2.34 2.39 1cfpA17 GLU 31 HG3 0.01 -0.15 0.15 -0.04 2.34 2.31 1cfpA17 LEU 32 H 0.01 0.91 -0.06 -0.55 8.37 8.69 1cfpA17 LEU 32 HA 0.03 -0.03 0.29 -0.75 4.35 3.89 1cfpA17 LEU 32 HB2 -0.04 0.01 -0.08 -0.04 1.64 1.49 1cfpA17 LEU 32 HB3 -0.10 0.06 -0.01 -0.04 1.64 1.55 1cfpA17 LEU 32 HG -0.16 0.01 -0.13 -0.04 1.64 1.32 1cfpA17 LEU 32 HD13 0.11 0.00 -0.06 -0.04 0.93 0.94 1cfpA17 LEU 32 HD23 0.03 -0.03 -0.21 -0.04 0.89 0.64 1cfpA17 LYS 33 H 0.00 1.01 0.01 -0.55 8.42 8.89 1cfpA17 LYS 33 HA 0.03 -0.01 0.33 -0.75 4.32 3.92 1cfpA17 LYS 33 HB2 0.01 0.20 0.19 -0.04 1.87 2.23 1cfpA17 LYS 33 HB3 0.02 -0.00 0.06 -0.04 1.79 1.82 1cfpA17 LYS 33 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.39 1cfpA17 LYS 33 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.40 1cfpA17 LYS 33 HD2 0.02 0.02 -0.03 -0.04 1.69 1.65 1cfpA17 LYS 33 HD3 0.03 -0.05 0.01 -0.04 1.68 1.64 1cfpA17 LYS 33 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.90 1cfpA17 LYS 33 HE3 -0.01 0.01 -0.05 -0.04 2.99 2.90 1cfpA17 GLU 34 H 0.06 0.48 -0.07 -0.55 8.60 8.52 1cfpA17 GLU 34 HA 0.06 -0.01 0.37 -0.75 4.29 3.95 1cfpA17 GLU 34 HB2 0.08 0.12 0.13 -0.04 2.09 2.38 1cfpA17 GLU 34 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.96 1cfpA17 GLU 34 HG2 0.02 -0.09 0.10 -0.04 2.34 2.33 1cfpA17 GLU 34 HG3 -0.00 0.08 0.06 -0.04 2.34 2.44 1cfpA17 LEU 35 H 0.23 0.59 -0.38 -0.55 8.37 8.25 1cfpA17 LEU 35 HA 0.35 -0.05 0.37 -0.75 4.35 4.27 1cfpA17 LEU 35 HB2 0.06 0.17 0.06 -0.04 1.64 1.89 1cfpA17 LEU 35 HB3 0.08 0.08 0.15 -0.04 1.64 1.90 1cfpA17 LEU 35 HG -0.39 -0.02 0.08 -0.04 1.64 1.28 1cfpA17 LEU 35 HD13 -1.57 -0.03 -0.11 -0.04 0.93 -0.82 1cfpA17 LEU 35 HD23 0.29 -0.02 -0.06 -0.04 0.89 1.06 1cfpA17 ILE 36 H 0.14 0.69 -0.26 -0.55 8.25 8.26 1cfpA17 ILE 36 HA 0.16 0.01 0.68 -0.75 4.18 4.28 1cfpA17 ILE 36 HB 0.13 0.20 0.19 -0.04 1.89 2.37 1cfpA17 ILE 36 HG12 0.42 -0.05 -0.07 -0.04 1.49 1.76 1cfpA17 ILE 36 HG13 0.31 -0.04 -0.14 -0.04 1.21 1.29 1cfpA17 ILE 36 HG23 0.16 -0.02 -0.16 -0.04 0.93 0.86 1cfpA17 ILE 36 HD13 0.13 0.01 -0.28 -0.04 0.88 0.70 1cfpA17 ASN 37 H 0.10 0.57 0.08 -0.55 8.53 8.74 1cfpA17 ASN 37 HA 0.08 0.11 0.44 -0.75 4.76 4.64 1cfpA17 ASN 37 HB2 0.06 0.02 -0.01 -0.04 2.88 2.91 1cfpA17 ASN 37 HB3 0.05 -0.01 0.05 -0.04 2.79 2.85 1cfpA17 ASN 37 HD21 0.09 0.01 -0.15 -0.04 7.03 6.94 1cfpA17 ASN 37 HD22 0.08 -0.00 -0.13 -0.04 7.74 7.65 1cfpA17 ASN 38 H 0.10 0.47 -0.21 -0.55 8.53 8.35 1cfpA17 ASN 38 HA 0.04 0.09 0.58 -0.75 4.76 4.71 1cfpA17 ASN 38 HB2 0.17 0.12 0.07 -0.04 2.88 3.20 1cfpA17 ASN 38 HB3 0.06 -0.08 0.06 -0.04 2.79 2.79 1cfpA17 ASN 38 HD21 -0.07 -0.02 -0.02 -0.04 7.03 6.89 1cfpA17 ASN 38 HD22 -0.05 -0.05 -0.01 -0.04 7.74 7.59 1cfpA17 GLU 39 H 0.07 0.06 -0.58 -0.55 8.60 7.61 1cfpA17 GLU 39 HA 0.01 0.18 0.81 -0.75 4.29 4.54 1cfpA17 GLU 39 HB2 0.07 0.13 0.11 -0.04 2.09 2.36 1cfpA17 GLU 39 HB3 0.02 -0.05 0.00 -0.04 1.99 1.92 1cfpA17 GLU 39 HG2 0.08 -0.04 -0.06 -0.04 2.34 2.28 1cfpA17 GLU 39 HG3 0.09 0.25 -0.61 -0.04 2.34 2.03 1cfpA17 LEU 40 H 0.05 0.27 0.05 -0.55 8.37 8.19 1cfpA17 LEU 40 HA -0.19 0.05 0.52 -0.75 4.35 3.97 1cfpA17 LEU 40 HB2 0.17 0.37 0.34 -0.04 1.64 2.48 1cfpA17 LEU 40 HB3 0.18 -0.14 0.20 -0.04 1.64 1.83 1cfpA17 LEU 40 HG 0.04 0.05 0.13 -0.04 1.64 1.82 1cfpA17 LEU 40 HD13 0.18 -0.01 0.07 -0.04 0.93 1.14 1cfpA17 LEU 40 HD23 -0.13 -0.01 -0.02 -0.04 0.89 0.69 1cfpA17 SER 41 H -0.13 0.72 -0.14 -0.55 8.46 8.36 1cfpA17 SER 41 HA 0.03 0.12 0.29 -0.75 4.49 4.18 1cfpA17 SER 41 HB2 -0.07 0.10 0.12 -0.04 3.95 4.06 1cfpA17 SER 41 HB3 0.08 -0.01 -0.06 -0.04 3.93 3.89 1cfpA17 HIS 42 H -0.26 0.13 -0.22 -0.55 8.41 7.52 1cfpA17 HIS 42 HA -0.08 0.06 0.33 -0.75 4.63 4.19 1cfpA17 HIS 42 HB2 -0.47 -0.03 0.00 -0.04 3.26 2.73 1cfpA17 HIS 42 HB3 -0.27 0.05 -0.00 -0.04 3.20 2.94 1cfpA17 HIS 42 HD2 -0.24 0.03 -0.01 -0.04 6.97 6.71 1cfpA17 HIS 42 HE1 -0.07 0.02 0.01 -0.04 7.75 7.67 1cfpA17 PHE 43 H -0.04 0.30 -0.39 -0.55 8.34 7.66 1cfpA17 PHE 43 HA 0.05 -0.02 0.49 -0.75 4.62 4.39 1cfpA17 PHE 43 HB2 0.03 0.26 0.09 -0.04 3.15 3.49 1cfpA17 PHE 43 HB3 0.05 -0.02 -0.00 -0.04 3.06 3.04 1cfpA17 PHE 43 HD2 0.01 0.01 -0.02 -0.04 7.28 7.24 1cfpA17 PHE 43 HE2 -0.02 -0.04 -0.31 -0.04 7.38 6.96 1cfpA17 PHE 43 HZ 0.00 -0.02 -0.07 -0.04 7.32 7.20 1cfpA17 LEU 44 H 0.14 0.53 -0.38 -0.55 8.37 8.11 1cfpA17 LEU 44 HA 0.10 -0.02 0.29 -0.75 4.35 3.97 1cfpA17 LEU 44 HB2 0.08 0.05 0.27 -0.04 1.64 1.99 1cfpA17 LEU 44 HB3 0.07 -0.04 0.03 -0.04 1.64 1.66 1cfpA17 LEU 44 HG 0.05 -0.03 0.05 -0.04 1.64 1.67 1cfpA17 LEU 44 HD13 0.06 0.01 0.05 -0.04 0.93 1.01 1cfpA17 LEU 44 HD23 0.04 -0.01 0.00 -0.04 0.89 0.88 1cfpA17 GLU 45 H 0.11 0.23 -0.69 -0.55 8.60 7.71 1cfpA17 GLU 45 HA 0.06 0.11 0.58 -0.75 4.29 4.29 1cfpA17 GLU 45 HB2 0.07 0.20 0.10 -0.04 2.09 2.42 1cfpA17 GLU 45 HB3 0.06 -0.16 -0.06 -0.04 1.99 1.79 1cfpA17 GLU 45 HG2 0.03 -0.02 -0.01 -0.04 2.34 2.30 1cfpA17 GLU 45 HG3 0.04 0.03 0.00 -0.04 2.34 2.37 1cfpA17 GLU 46 H 0.19 0.06 -0.12 -0.55 8.60 8.19 1cfpA17 GLU 46 HA 0.20 -0.03 0.39 -0.75 4.29 4.10 1cfpA17 GLU 46 HB2 0.08 0.18 -0.47 -0.04 2.09 1.84 1cfpA17 GLU 46 HB3 0.06 0.07 0.25 -0.04 1.99 2.32 1cfpA17 GLU 46 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.29 1cfpA17 GLU 46 HG3 0.00 -0.11 0.02 -0.04 2.34 2.21 1cfpA17 ILE 47 H 0.06 1.13 0.13 -0.55 8.25 9.03 1cfpA17 ILE 47 HA 0.04 -0.02 0.25 -0.75 4.18 3.71 1cfpA17 ILE 47 HB 0.04 0.12 0.15 -0.04 1.89 2.16 1cfpA17 ILE 47 HG12 0.02 0.02 -0.00 -0.04 1.49 1.49 1cfpA17 ILE 47 HG13 0.03 -0.03 0.00 -0.04 1.21 1.17 1cfpA17 ILE 47 HG23 0.04 -0.06 -0.17 -0.04 0.93 0.70 1cfpA17 ILE 47 HD13 0.02 -0.01 0.05 -0.04 0.88 0.91 1cfpA17 LYS 48 H 0.09 -0.02 -1.09 -0.55 8.42 6.85 1cfpA17 LYS 48 HA 0.04 0.00 0.25 -0.75 4.32 3.86 1cfpA17 LYS 48 HB2 0.18 -0.00 -0.11 -0.04 1.87 1.90 1cfpA17 LYS 48 HB3 0.05 0.01 -0.02 -0.04 1.79 1.78 1cfpA17 LYS 48 HG2 0.09 -0.19 -0.08 -0.04 1.46 1.23 1cfpA17 LYS 48 HG3 0.04 0.24 0.08 -0.04 1.46 1.78 1cfpA17 LYS 48 HD2 -0.00 0.02 0.02 -0.04 1.69 1.70 1cfpA17 LYS 48 HD3 0.03 -0.05 -0.08 -0.04 1.68 1.53 1cfpA17 LYS 48 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1cfpA17 LYS 48 HE3 0.02 0.03 0.03 -0.04 2.99 3.03 1cfpA17 GLU 49 H 0.12 0.74 -0.79 -0.55 8.60 8.12 1cfpA17 GLU 49 HA 0.07 0.13 0.70 -0.75 4.29 4.44 1cfpA17 GLU 49 HB2 0.12 -0.19 0.05 -0.04 2.09 2.03 1cfpA17 GLU 49 HB3 0.15 0.23 -0.03 -0.04 1.99 2.31 1cfpA17 GLU 49 HG2 0.23 0.29 0.04 -0.04 2.34 2.86 1cfpA17 GLU 49 HG3 0.39 -0.09 -0.05 -0.04 2.34 2.54 1cfpA17 GLN 50 H 0.04 0.30 0.08 -0.55 8.47 8.35 1cfpA17 GLN 50 HA 0.02 0.06 0.35 -0.75 4.36 4.04 1cfpA17 GLN 50 HB2 0.02 -0.00 0.21 -0.04 2.15 2.34 1cfpA17 GLN 50 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 1cfpA17 GLN 50 HG2 0.02 0.03 0.11 -0.04 2.40 2.52 1cfpA17 GLN 50 HG3 0.02 0.05 0.08 -0.04 2.39 2.50 1cfpA17 GLN 50 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 1cfpA17 GLN 50 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 1cfpA17 GLU 51 H 0.01 0.16 -0.05 -0.55 8.60 8.18 1cfpA17 GLU 51 HA -0.00 0.04 0.33 -0.75 4.29 3.90 1cfpA17 GLU 51 HB2 -0.01 0.01 0.11 -0.04 2.09 2.17 1cfpA17 GLU 51 HB3 0.00 0.06 0.02 -0.04 1.99 2.03 1cfpA17 GLU 51 HG2 -0.01 -0.04 -0.07 -0.04 2.34 2.18 1cfpA17 GLU 51 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 1cfpA17 VAL 52 H 0.02 0.18 -0.69 -0.55 8.24 7.20 1cfpA17 VAL 52 HA -0.03 0.01 0.53 -0.75 4.13 3.88 1cfpA17 VAL 52 HB 0.04 0.27 0.13 -0.04 2.12 2.52 1cfpA17 VAL 52 HG13 -0.24 -0.06 -0.04 -0.04 0.97 0.59 1cfpA17 VAL 52 HG23 0.09 -0.02 -0.43 -0.04 0.95 0.55 1cfpA17 VAL 53 H -0.01 0.74 0.11 -0.55 8.24 8.53 1cfpA17 VAL 53 HA -0.05 -0.05 0.31 -0.75 4.13 3.58 1cfpA17 VAL 53 HB 0.00 0.21 0.16 -0.04 2.12 2.45 1cfpA17 VAL 53 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 1cfpA17 VAL 53 HG23 0.02 -0.03 -0.21 -0.04 0.95 0.69 1cfpA17 ASP 54 H -0.01 0.36 -0.74 -0.55 8.40 7.47 1cfpA17 ASP 54 HA -0.00 0.02 0.41 -0.75 4.63 4.31 1cfpA17 ASP 54 HB2 -0.00 -0.06 0.02 -0.04 2.71 2.63 1cfpA17 ASP 54 HB3 -0.01 0.30 0.14 -0.04 2.70 3.09 1cfpA17 LYS 55 H -0.02 0.31 0.02 -0.55 8.42 8.17 1cfpA17 LYS 55 HA 0.01 0.01 0.56 -0.75 4.32 4.14 1cfpA17 LYS 55 HB2 -0.04 0.01 0.38 -0.04 1.87 2.18 1cfpA17 LYS 55 HB3 -0.03 -0.01 0.09 -0.04 1.79 1.80 1cfpA17 LYS 55 HG2 -0.01 -0.00 0.04 -0.04 1.46 1.45 1cfpA17 LYS 55 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.41 1cfpA17 LYS 55 HD2 -0.01 -0.03 0.13 -0.04 1.69 1.74 1cfpA17 LYS 55 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.56 1cfpA17 LYS 55 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1cfpA17 LYS 55 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.92 1cfpA17 VAL 56 H -0.10 0.46 0.16 -0.55 8.24 8.22 1cfpA17 VAL 56 HA -0.01 -0.04 0.26 -0.75 4.13 3.59 1cfpA17 VAL 56 HB -0.18 0.09 -0.06 -0.04 2.12 1.94 1cfpA17 VAL 56 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.71 1cfpA17 VAL 56 HG23 -0.66 -0.02 0.03 -0.04 0.95 0.26 1cfpA17 MET 57 H -0.00 0.38 -0.40 -0.55 8.47 7.91 1cfpA17 MET 57 HA 0.02 -0.03 0.37 -0.75 4.52 4.13 1cfpA17 MET 57 HB2 0.00 0.25 0.14 -0.04 2.15 2.50 1cfpA17 MET 57 HB3 -0.00 -0.08 0.01 -0.04 2.03 1.92 1cfpA17 MET 57 HG2 0.01 -0.10 -0.04 -0.04 2.63 2.46 1cfpA17 MET 57 HG3 -0.01 0.10 0.13 -0.04 2.56 2.74 1cfpA17 MET 57 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 1cfpA17 GLU 58 H 0.02 0.33 -0.38 -0.55 8.60 8.03 1cfpA17 GLU 58 HA 0.01 -0.04 0.39 -0.75 4.29 3.89 1cfpA17 GLU 58 HB2 0.01 0.04 0.25 -0.04 2.09 2.36 1cfpA17 GLU 58 HB3 0.03 0.08 0.55 -0.04 1.99 2.60 1cfpA17 GLU 58 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 1cfpA17 GLU 58 HG3 0.04 -0.09 -0.05 -0.04 2.34 2.20 1cfpA17 THR 59 H 0.10 0.49 0.01 -0.55 8.28 8.33 1cfpA17 THR 59 HA 0.06 -0.03 0.39 -0.75 4.39 4.05 1cfpA17 THR 59 HB 0.43 0.09 0.08 -0.04 4.32 4.88 1cfpA17 THR 59 HG23 0.24 -0.03 -0.08 -0.04 1.22 1.31 1cfpA17 LEU 60 H 0.06 0.47 -0.21 -0.55 8.37 8.15 1cfpA17 LEU 60 HA -0.54 -0.13 0.25 -0.75 4.35 3.17 1cfpA17 LEU 60 HB2 -0.19 0.43 0.19 -0.04 1.64 2.04 1cfpA17 LEU 60 HB3 -0.16 0.04 -0.05 -0.04 1.64 1.43 1cfpA17 LEU 60 HG -1.50 -0.07 -0.03 -0.04 1.64 -0.01 1cfpA17 LEU 60 HD13 -0.10 -0.01 -0.11 -0.04 0.93 0.68 1cfpA17 LEU 60 HD23 -0.31 -0.03 -0.02 -0.04 0.89 0.49 1cfpA17 ASP 61 H -0.05 0.62 -0.49 -0.55 8.40 7.94 1cfpA17 ASP 61 HA -0.05 -0.10 0.36 -0.75 4.63 4.09 1cfpA17 ASP 61 HB2 -0.02 0.36 0.30 -0.04 2.71 3.32 1cfpA17 ASP 61 HB3 -0.01 -0.09 0.06 -0.04 2.70 2.62 1cfpA17 SER 62 H -0.03 0.35 -0.11 -0.55 8.46 8.12 1cfpA17 SER 62 HA -0.02 0.06 0.66 -0.75 4.49 4.44 1cfpA17 SER 62 HB2 0.00 -0.09 -0.01 -0.04 3.95 3.80 1cfpA17 SER 62 HB3 -0.00 -0.03 0.03 -0.04 3.93 3.89 1cfpA17 ASP 63 H -0.02 0.41 0.15 -0.55 8.40 8.40 1cfpA17 ASP 63 HA -0.01 -0.11 0.28 -0.75 4.63 4.04 1cfpA17 ASP 63 HB2 -0.22 0.10 -0.12 -0.04 2.71 2.42 1cfpA17 ASP 63 HB3 -0.12 0.05 -0.06 -0.04 2.70 2.54 1cfpA17 GLY 64 H 0.03 0.08 -0.00 -0.55 8.43 7.99 1cfpA17 GLY 64 HA2 0.03 0.01 0.36 -0.51 4.01 3.91 1cfpA17 GLY 64 HA3 0.03 -0.03 0.14 -0.51 4.01 3.65 1cfpA17 ASP 65 H -0.00 1.23 0.75 -0.55 8.40 9.83 1cfpA17 ASP 65 HA -0.01 0.14 0.47 -0.75 4.63 4.48 1cfpA17 ASP 65 HB2 0.00 -0.08 -0.60 -0.04 2.71 1.99 1cfpA17 ASP 65 HB3 0.01 0.05 0.50 -0.04 2.70 3.22 1cfpA17 GLY 66 H -0.00 0.16 0.21 -0.55 8.43 8.25 1cfpA17 GLY 66 HA2 0.01 -0.05 0.39 -0.51 4.01 3.84 1cfpA17 GLY 66 HA3 0.01 0.17 0.53 -0.51 4.01 4.21 1cfpA17 GLU 67 H 0.02 0.04 -0.78 -0.55 8.60 7.33 1cfpA17 GLU 67 HA 0.04 0.14 0.61 -0.75 4.29 4.33 1cfpA17 GLU 67 HB2 0.02 0.15 -0.32 -0.04 2.09 1.91 1cfpA17 GLU 67 HB3 0.03 0.10 -0.06 -0.04 1.99 2.02 1cfpA17 GLU 67 HG2 0.05 -0.15 0.06 -0.04 2.34 2.25 1cfpA17 GLU 67 HG3 0.04 -0.01 0.00 -0.04 2.34 2.33 1cfpA17 CYS 68 H 0.06 0.31 0.04 -0.55 8.50 8.37 1cfpA17 CYS 68 HA 0.09 0.08 0.63 -0.75 4.58 4.63 1cfpA17 CYS 68 HB2 0.04 -0.11 -0.02 -0.04 2.97 2.83 1cfpA17 CYS 68 HB3 0.07 -0.19 -0.34 -0.04 2.97 2.48 1cfpA17 ASP 69 H 0.15 0.38 -0.02 -0.55 8.40 8.36 1cfpA17 ASP 69 HA 0.39 0.03 0.67 -0.75 4.63 4.97 1cfpA17 ASP 69 HB2 0.11 0.04 0.08 -0.04 2.71 2.91 1cfpA17 ASP 69 HB3 0.08 -0.04 0.17 -0.04 2.70 2.87 1cfpA17 PHE 70 H 0.45 0.28 0.15 -0.55 8.34 8.68 1cfpA17 PHE 70 HA -0.74 0.10 0.33 -0.75 4.62 3.56 1cfpA17 PHE 70 HB2 -0.14 -0.02 0.17 -0.04 3.15 3.12 1cfpA17 PHE 70 HB3 -0.20 0.08 0.07 -0.04 3.06 2.97 1cfpA17 PHE 70 HD2 -0.57 -0.10 0.05 -0.04 7.28 6.62 1cfpA17 PHE 70 HE2 -0.40 0.03 -0.08 -0.04 7.38 6.88 1cfpA17 PHE 70 HZ -1.10 0.07 -0.03 -0.04 7.32 6.23 1cfpA17 GLN 71 H 0.20 0.17 -0.03 -0.55 8.47 8.26 1cfpA17 GLN 71 HA 0.08 0.07 0.37 -0.75 4.36 4.12 1cfpA17 GLN 71 HB2 0.05 0.06 0.08 -0.04 2.15 2.30 1cfpA17 GLN 71 HB3 0.08 0.02 0.10 -0.04 2.02 2.18 1cfpA17 GLN 71 HG2 0.06 0.05 -0.02 -0.04 2.40 2.45 1cfpA17 GLN 71 HG3 0.11 -0.13 -0.13 -0.04 2.39 2.20 1cfpA17 GLN 71 HE21 0.07 -0.01 -0.10 -0.04 6.97 6.89 1cfpA17 GLN 71 HE22 0.05 0.03 -0.09 -0.04 7.69 7.64 1cfpA17 GLU 72 H 0.24 0.33 -0.71 -0.55 8.60 7.91 1cfpA17 GLU 72 HA 0.12 0.06 0.52 -0.75 4.29 4.24 1cfpA17 GLU 72 HB2 0.22 0.06 -0.12 -0.04 2.09 2.21 1cfpA17 GLU 72 HB3 0.12 -0.02 0.09 -0.04 1.99 2.14 1cfpA17 GLU 72 HG2 0.12 -0.07 -0.10 -0.04 2.34 2.25 1cfpA17 GLU 72 HG3 0.18 -0.19 0.07 -0.04 2.34 2.35 1cfpA17 PHE 73 H 0.46 0.59 -0.09 -0.55 8.34 8.74 1cfpA17 PHE 73 HA 0.04 0.02 0.34 -0.75 4.62 4.26 1cfpA17 PHE 73 HB2 -0.22 -0.02 -0.03 -0.04 3.15 2.83 1cfpA17 PHE 73 HB3 0.42 0.11 0.04 -0.04 3.06 3.60 1cfpA17 PHE 73 HD2 0.17 0.01 -0.04 -0.04 7.28 7.38 1cfpA17 PHE 73 HE2 -0.09 0.02 -0.04 -0.04 7.38 7.24 1cfpA17 PHE 73 HZ -0.08 0.03 -0.01 -0.04 7.32 7.22 1cfpA17 MET 74 H -0.05 0.37 -0.24 -0.55 8.47 8.01 1cfpA17 MET 74 HA -0.67 0.07 0.42 -0.75 4.52 3.58 1cfpA17 MET 74 HB2 -0.10 0.05 0.00 -0.04 2.15 2.07 1cfpA17 MET 74 HB3 -0.19 0.01 0.02 -0.04 2.03 1.82 1cfpA17 MET 74 HG2 -0.66 0.00 -0.06 -0.04 2.63 1.87 1cfpA17 MET 74 HG3 -0.08 0.08 0.00 -0.04 2.56 2.52 1cfpA17 MET 74 HE3 -0.07 0.01 -0.04 -0.04 2.10 1.96 1cfpA17 ALA 75 H 0.00 0.12 -0.65 -0.55 8.40 7.32 1cfpA17 ALA 75 HA 0.01 0.04 0.42 -0.75 4.34 4.05 1cfpA17 ALA 75 HB3 0.07 0.04 0.21 -0.04 1.41 1.69 1cfpA17 PHE 76 H 0.18 0.53 0.01 -0.55 8.34 8.50 1cfpA17 PHE 76 HA -0.01 0.07 0.47 -0.75 4.62 4.40 1cfpA17 PHE 76 HB2 0.01 -0.02 0.04 -0.04 3.15 3.14 1cfpA17 PHE 76 HB3 0.00 0.07 0.10 -0.04 3.06 3.19 1cfpA17 PHE 76 HD2 -0.01 -0.01 -0.14 -0.04 7.28 7.09 1cfpA17 PHE 76 HE2 -0.03 0.10 -0.02 -0.04 7.38 7.39 1cfpA17 PHE 76 HZ -0.08 0.04 -0.06 -0.04 7.32 7.18 1cfpA17 VAL 77 H 0.06 0.40 -0.15 -0.55 8.24 8.01 1cfpA17 VAL 77 HA -0.11 0.01 0.32 -0.75 4.13 3.60 1cfpA17 VAL 77 HB -0.17 0.31 0.21 -0.04 2.12 2.43 1cfpA17 VAL 77 HG13 -0.32 -0.02 -0.06 -0.04 0.97 0.52 1cfpA17 VAL 77 HG23 -0.05 -0.01 0.02 -0.04 0.95 0.87 1cfpA17 ALA 78 H -0.13 0.33 -0.70 -0.55 8.40 7.36 1cfpA17 ALA 78 HA -0.04 -0.02 0.41 -0.75 4.34 3.93 1cfpA17 ALA 78 HB3 -0.01 0.09 0.09 -0.04 1.41 1.54 1cfpA17 MET 79 H -0.16 0.28 -0.18 -0.55 8.47 7.86 1cfpA17 MET 79 HA -0.07 -0.01 0.39 -0.75 4.52 4.08 1cfpA17 MET 79 HB2 -0.06 0.08 0.18 -0.04 2.15 2.31 1cfpA17 MET 79 HB3 -0.46 0.04 0.19 -0.04 2.03 1.76 1cfpA17 MET 79 HG2 -0.01 -0.04 -0.05 -0.04 2.63 2.49 1cfpA17 MET 79 HG3 -0.09 -0.04 0.07 -0.04 2.56 2.46 1cfpA17 MET 79 HE3 0.10 -0.01 -0.04 -0.04 2.10 2.10 1cfpA17 ILE 80 H -0.48 0.64 -0.41 -0.55 8.25 7.45 1cfpA17 ILE 80 HA -0.43 -0.01 0.47 -0.75 4.18 3.46 1cfpA17 ILE 80 HB 0.00 -0.00 0.17 -0.04 1.89 2.02 1cfpA17 ILE 80 HG12 -1.87 -0.07 -0.13 -0.04 1.49 -0.62 1cfpA17 ILE 80 HG13 -0.53 0.13 0.15 -0.04 1.21 0.92 1cfpA17 ILE 80 HG23 -0.35 -0.02 -0.00 -0.04 0.93 0.51 1cfpA17 ILE 80 HD13 0.10 -0.02 -0.07 -0.04 0.88 0.85 1cfpA17 THR 81 H -0.01 0.48 0.08 -0.55 8.28 8.28 1cfpA17 THR 81 HA 0.12 -0.02 0.31 -0.75 4.39 4.04 1cfpA17 THR 81 HB -0.10 0.11 0.11 -0.04 4.32 4.40 1cfpA17 THR 81 HG23 -0.66 -0.02 -0.03 -0.04 1.22 0.47 1cfpA17 THR 82 H 0.03 0.32 -0.82 -0.55 8.28 7.26 1cfpA17 THR 82 HA 0.09 -0.01 0.43 -0.75 4.39 4.14 1cfpA17 THR 82 HB 0.05 -0.05 -0.04 -0.04 4.32 4.24 1cfpA17 THR 82 HG23 0.14 0.03 -0.04 -0.04 1.22 1.32 1cfpA17 ALA 83 H 0.02 0.47 -0.04 -0.55 8.40 8.30 1cfpA17 ALA 83 HA 0.03 -0.01 0.36 -0.75 4.34 3.96 1cfpA17 ALA 83 HB3 -0.07 -0.00 0.21 -0.04 1.41 1.50 1cfpA17 CYS 84 H 0.38 0.33 -0.23 -0.55 8.50 8.43 1cfpA17 CYS 84 HA 0.28 -0.06 0.27 -0.75 4.58 4.31 1cfpA17 CYS 84 HB2 0.33 -0.10 -0.01 -0.04 2.97 3.15 1cfpA17 CYS 84 HB3 0.30 0.14 -0.04 -0.04 2.97 3.33 1cfpA17 HIS 85 H 0.16 0.22 -0.62 -0.55 8.41 7.63 1cfpA17 HIS 85 HA -0.28 -0.08 0.37 -0.75 4.63 3.88 1cfpA17 HIS 85 HB2 -0.04 0.10 -0.08 -0.04 3.26 3.20 1cfpA17 HIS 85 HB3 -0.01 0.20 0.06 -0.04 3.20 3.40 1cfpA17 HIS 85 HD2 -0.12 -0.00 0.03 -0.04 6.97 6.83 1cfpA17 HIS 85 HE1 -0.03 -0.04 -0.00 -0.04 7.75 7.63 1cfpA17 GLU 86 H -0.74 -0.00 0.06 -0.55 8.60 7.37 1cfpA17 GLU 86 HA -0.23 0.07 0.33 -0.75 4.29 3.70 1cfpA17 GLU 86 HB2 0.07 -0.01 -0.87 -0.04 2.09 1.24 1cfpA17 GLU 86 HB3 0.08 -0.11 0.12 -0.04 1.99 2.04 1cfpA17 GLU 86 HG2 0.00 -0.14 0.12 -0.04 2.34 2.28 1cfpA17 GLU 86 HG3 -0.05 -0.02 0.29 -0.04 2.34 2.53 1cfpA17 PHE 87 H -0.66 0.20 0.16 -0.55 8.34 7.48 1cfpA17 PHE 87 HA -0.11 0.06 0.33 -0.75 4.62 4.15 1cfpA17 PHE 87 HB2 -0.07 -0.20 0.21 -0.04 3.15 3.04 1cfpA17 PHE 87 HB3 -0.12 0.35 -0.07 -0.04 3.06 3.17 1cfpA17 PHE 87 HD2 -0.20 -0.02 -0.26 -0.04 7.28 6.75 1cfpA17 PHE 87 HE2 -2.35 0.09 -0.06 -0.04 7.38 5.02 1cfpA17 PHE 87 HZ -0.59 0.05 -0.42 -0.04 7.32 6.31 1cfpA17 PHE 88 H 0.65 0.14 0.12 -0.55 8.34 8.70 1cfpA17 PHE 88 HA 0.14 -0.01 0.34 -0.75 4.62 4.33 1cfpA17 PHE 88 HB2 -0.54 0.10 -0.66 -0.04 3.15 2.01 1cfpA17 PHE 88 HB3 -0.11 0.02 0.24 -0.04 3.06 3.16 1cfpA17 PHE 88 HD2 0.16 -0.01 0.03 -0.04 7.28 7.43 1cfpA17 PHE 88 HE2 0.10 -0.00 -0.03 -0.04 7.38 7.41 1cfpA17 PHE 88 HZ 0.12 -0.01 -0.03 -0.04 7.32 7.35 1cfpA17 GLU 89 H 0.01 -0.10 -0.50 -0.55 8.60 7.47 1cfpA17 GLU 89 HA -0.17 -0.06 0.26 -0.75 4.29 3.56 1cfpA17 GLU 89 HB2 -0.02 0.00 0.09 -0.04 2.09 2.12 1cfpA17 GLU 89 HB3 -0.02 0.16 0.28 -0.04 1.99 2.36 1cfpA17 GLU 89 HG2 0.00 0.04 0.02 -0.04 2.34 2.36 1cfpA17 GLU 89 HG3 0.01 -0.17 -0.15 -0.04 2.34 2.00 1cfpA17 HIS 90 H -0.22 0.09 0.07 -0.55 8.41 7.81 1cfpA17 HIS 90 HA -0.01 0.09 0.39 -0.75 4.63 4.34 1cfpA17 HIS 90 HB2 0.00 -0.02 0.12 -0.04 3.26 3.32 1cfpA17 HIS 90 HB3 -0.00 0.05 0.02 -0.04 3.20 3.22 1cfpA17 HIS 90 HD2 0.01 0.01 0.06 -0.04 6.97 7.01 1cfpA17 HIS 90 HE1 0.02 0.02 -0.01 -0.04 7.75 7.73 1cfpA17 GLU 91 H 0.10 0.08 -0.11 -0.55 8.60 8.12 1cfpA17 GLU 91 HA 0.02 0.20 0.22 -0.75 4.29 3.98 1cfpA17 GLU 91 HB2 0.05 0.08 -0.61 -0.04 2.09 1.57 1cfpA17 GLU 91 HB3 0.04 -0.04 -0.05 -0.04 1.99 1.90 1cfpA17 GLU 91 HG2 0.03 -0.04 0.01 -0.04 2.34 2.29 1cfpA17 GLU 91 HG3 0.03 0.01 0.07 -0.04 2.34 2.41