============================================================================= 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 -2.509 9.520 -5.839 -99.200 -91.000 HIS 16 0.900 -4.365 15.405 1.853 -99.200 -91.000 TYR 18 0.840 4.023 11.496 -4.024 -99.200 -91.000 HIS 26 0.900 -8.382 13.024 -7.287 -99.200 -91.000 HIS 43 0.900 19.590 1.604 -5.937 -99.200 -91.000 PHE 44 1.000 13.692 3.315 -10.368 -99.200 -91.000 PHE 71 1.000 -7.096 9.837 -5.756 -99.200 -91.000 PHE 74 1.000 1.445 5.926 -5.628 -99.200 -91.000 PHE 77 1.000 6.290 5.101 -13.593 -99.200 -91.000 HIS 86 0.900 17.653 -6.000 -7.019 -99.200 -91.000 PHE 88 1.000 8.382 -11.330 -5.454 -99.200 -91.000 PHE 89 1.000 7.076 -6.511 -6.630 -99.200 -91.000 HIS 91 0.900 16.462 -12.350 -7.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfpA11 MET 0 HA -0.02 0.04 0.20 -0.75 4.52 3.99 1cfpA11 MET 0 HB2 -0.02 0.08 0.08 -0.04 2.15 2.25 1cfpA11 MET 0 HB3 -0.02 -0.14 0.17 -0.04 2.03 1.99 1cfpA11 MET 0 HG2 -0.01 0.01 -0.22 -0.04 2.63 2.36 1cfpA11 MET 0 HG3 -0.01 0.06 -0.00 -0.04 2.56 2.57 1cfpA11 MET 0 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.03 1cfpA11 SER 1 H -0.01 0.18 0.10 -0.55 8.46 8.18 1cfpA11 SER 1 HA -0.01 0.06 0.44 -0.75 4.49 4.23 1cfpA11 SER 1 HB2 -0.01 -0.00 0.11 -0.04 3.95 4.01 1cfpA11 SER 1 HB3 -0.01 0.05 0.07 -0.04 3.93 4.00 1cfpA11 GLU 2 H -0.01 0.14 -0.02 -0.55 8.60 8.16 1cfpA11 GLU 2 HA -0.00 0.05 0.29 -0.75 4.29 3.87 1cfpA11 GLU 2 HB2 -0.02 0.02 0.01 -0.04 2.09 2.06 1cfpA11 GLU 2 HB3 -0.01 0.05 0.00 -0.04 1.99 1.99 1cfpA11 GLU 2 HG2 -0.01 0.06 0.04 -0.04 2.34 2.38 1cfpA11 GLU 2 HG3 -0.01 -0.08 0.09 -0.04 2.34 2.30 1cfpA11 LEU 3 H -0.01 0.13 -0.64 -0.55 8.37 7.31 1cfpA11 LEU 3 HA 0.01 0.04 0.33 -0.75 4.35 3.98 1cfpA11 LEU 3 HB2 -0.01 0.03 0.06 -0.04 1.64 1.68 1cfpA11 LEU 3 HB3 -0.00 0.11 0.19 -0.04 1.64 1.90 1cfpA11 LEU 3 HG 0.02 -0.01 -0.01 -0.04 1.64 1.60 1cfpA11 LEU 3 HD13 0.01 0.01 0.01 -0.04 0.93 0.93 1cfpA11 LEU 3 HD23 0.01 -0.04 -0.22 -0.04 0.89 0.60 1cfpA11 GLU 4 H -0.00 0.37 0.10 -0.55 8.60 8.52 1cfpA11 GLU 4 HA 0.00 -0.01 0.40 -0.75 4.29 3.93 1cfpA11 GLU 4 HB2 -0.00 0.06 0.21 -0.04 2.09 2.32 1cfpA11 GLU 4 HB3 0.00 -0.01 0.05 -0.04 1.99 1.98 1cfpA11 GLU 4 HG2 -0.00 0.00 0.06 -0.04 2.34 2.36 1cfpA11 GLU 4 HG3 0.00 -0.04 0.11 -0.04 2.34 2.36 1cfpA11 LYS 5 H 0.00 0.65 -0.16 -0.55 8.42 8.36 1cfpA11 LYS 5 HA 0.01 -0.05 0.35 -0.75 4.32 3.87 1cfpA11 LYS 5 HB2 0.00 0.11 -0.04 -0.04 1.87 1.91 1cfpA11 LYS 5 HB3 0.01 -0.04 -0.03 -0.04 1.79 1.68 1cfpA11 LYS 5 HG2 0.00 -0.09 0.03 -0.04 1.46 1.37 1cfpA11 LYS 5 HG3 -0.00 -0.13 -0.19 -0.04 1.46 1.09 1cfpA11 LYS 5 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 1cfpA11 LYS 5 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 1cfpA11 LYS 5 HE2 -0.00 -0.06 -0.17 -0.04 2.99 2.72 1cfpA11 LYS 5 HE3 0.00 0.03 -0.06 -0.04 2.99 2.92 1cfpA11 ALA 6 H 0.01 0.65 -0.29 -0.55 8.40 8.22 1cfpA11 ALA 6 HA 0.03 -0.05 0.44 -0.75 4.34 4.00 1cfpA11 ALA 6 HB3 0.03 0.04 0.21 -0.04 1.41 1.64 1cfpA11 VAL 7 H 0.02 0.55 -0.20 -0.55 8.24 8.05 1cfpA11 VAL 7 HA 0.03 -0.05 0.48 -0.75 4.13 3.84 1cfpA11 VAL 7 HB 0.01 0.06 0.33 -0.04 2.12 2.47 1cfpA11 VAL 7 HG13 0.00 -0.03 -0.07 -0.04 0.97 0.83 1cfpA11 VAL 7 HG23 -0.01 -0.03 0.03 -0.04 0.95 0.91 1cfpA11 VAL 8 H 0.01 0.67 0.05 -0.55 8.24 8.42 1cfpA11 VAL 8 HA 0.01 -0.04 0.36 -0.75 4.13 3.71 1cfpA11 VAL 8 HB 0.01 0.22 0.16 -0.04 2.12 2.47 1cfpA11 VAL 8 HG13 0.01 -0.02 0.01 -0.04 0.97 0.93 1cfpA11 VAL 8 HG23 0.00 -0.02 -0.01 -0.04 0.95 0.88 1cfpA11 ALA 9 H 0.03 0.29 -1.00 -0.55 8.40 7.18 1cfpA11 ALA 9 HA 0.03 0.04 0.56 -0.75 4.34 4.22 1cfpA11 ALA 9 HB3 0.04 0.02 0.14 -0.04 1.41 1.57 1cfpA11 LEU 10 H 0.07 0.49 0.04 -0.55 8.37 8.43 1cfpA11 LEU 10 HA 0.17 -0.03 0.47 -0.75 4.35 4.21 1cfpA11 LEU 10 HB2 0.11 0.15 0.27 -0.04 1.64 2.13 1cfpA11 LEU 10 HB3 0.36 -0.12 0.06 -0.04 1.64 1.91 1cfpA11 LEU 10 HG 0.09 0.32 0.23 -0.04 1.64 2.23 1cfpA11 LEU 10 HD13 -0.00 -0.03 0.00 -0.04 0.93 0.86 1cfpA11 LEU 10 HD23 0.24 -0.02 0.00 -0.04 0.89 1.07 1cfpA11 ILE 11 H 0.05 0.51 -0.11 -0.55 8.25 8.15 1cfpA11 ILE 11 HA -0.05 -0.06 0.28 -0.75 4.18 3.60 1cfpA11 ILE 11 HB -0.03 -0.03 0.05 -0.04 1.89 1.85 1cfpA11 ILE 11 HG12 0.01 -0.02 0.11 -0.04 1.49 1.55 1cfpA11 ILE 11 HG13 0.03 -0.13 -0.14 -0.04 1.21 0.93 1cfpA11 ILE 11 HG23 -0.03 -0.02 0.04 -0.04 0.93 0.88 1cfpA11 ILE 11 HD13 0.02 -0.04 -0.21 -0.04 0.88 0.61 1cfpA11 ASP 12 H 0.07 0.19 -1.10 -0.55 8.40 7.01 1cfpA11 ASP 12 HA 0.07 0.04 0.49 -0.75 4.63 4.48 1cfpA11 ASP 12 HB2 0.04 0.11 0.19 -0.04 2.71 3.01 1cfpA11 ASP 12 HB3 0.04 -0.03 0.13 -0.04 2.70 2.81 1cfpA11 VAL 13 H 0.09 0.55 0.22 -0.55 8.24 8.56 1cfpA11 VAL 13 HA 0.12 0.01 0.37 -0.75 4.13 3.88 1cfpA11 VAL 13 HB -0.00 -0.06 0.21 -0.04 2.12 2.22 1cfpA11 VAL 13 HG13 -0.00 -0.02 0.01 -0.04 0.97 0.92 1cfpA11 VAL 13 HG23 0.07 -0.00 0.05 -0.04 0.95 1.02 1cfpA11 PHE 14 H 0.20 0.73 -0.10 -0.55 8.34 8.61 1cfpA11 PHE 14 HA 0.10 -0.13 0.28 -0.75 4.62 4.12 1cfpA11 PHE 14 HB2 -0.03 0.15 -0.07 -0.04 3.15 3.16 1cfpA11 PHE 14 HB3 -0.01 0.09 -0.10 -0.04 3.06 3.00 1cfpA11 PHE 14 HD2 0.32 0.02 -0.10 -0.04 7.28 7.48 1cfpA11 PHE 14 HE2 0.46 0.13 -0.12 -0.04 7.38 7.80 1cfpA11 PHE 14 HZ 0.37 -0.16 -0.33 -0.04 7.32 7.16 1cfpA11 HIS 15 H 0.32 0.41 -0.34 -0.55 8.41 8.25 1cfpA11 HIS 15 HA 0.18 -0.08 0.31 -0.75 4.63 4.29 1cfpA11 HIS 15 HB2 0.08 0.06 0.25 -0.04 3.26 3.61 1cfpA11 HIS 15 HB3 0.08 0.25 0.17 -0.04 3.20 3.66 1cfpA11 HIS 15 HD2 0.04 -0.03 0.06 -0.04 6.97 7.00 1cfpA11 HIS 15 HE1 0.03 -0.02 0.02 -0.04 7.75 7.73 1cfpA11 GLN 16 H 0.25 0.49 -0.63 -0.55 8.47 8.03 1cfpA11 GLN 16 HA 0.13 0.11 0.38 -0.75 4.36 4.22 1cfpA11 GLN 16 HB2 0.08 0.08 0.28 -0.04 2.15 2.54 1cfpA11 GLN 16 HB3 -0.07 -0.07 0.04 -0.04 2.02 1.87 1cfpA11 GLN 16 HG2 0.07 -0.02 -0.02 -0.04 2.40 2.39 1cfpA11 GLN 16 HG3 0.13 0.10 -0.01 -0.04 2.39 2.57 1cfpA11 GLN 16 HE21 0.02 -0.05 -0.04 -0.04 6.97 6.86 1cfpA11 GLN 16 HE22 0.02 0.02 -0.10 -0.04 7.69 7.59 1cfpA11 TYR 17 H 0.18 0.35 0.11 -0.55 8.29 8.37 1cfpA11 TYR 17 HA -0.08 -0.02 0.33 -0.75 4.56 4.03 1cfpA11 TYR 17 HB2 -0.46 -0.02 0.09 -0.04 3.06 2.63 1cfpA11 TYR 17 HB3 -0.40 -0.09 -0.06 -0.04 2.98 2.39 1cfpA11 TYR 17 HD2 -0.23 0.05 -0.05 -0.04 7.15 6.88 1cfpA11 TYR 17 HE2 -0.15 0.02 0.05 -0.04 6.85 6.73 1cfpA11 SER 18 H 0.37 0.38 -0.12 -0.55 8.46 8.54 1cfpA11 SER 18 HA 0.33 0.17 0.34 -0.75 4.49 4.58 1cfpA11 SER 18 HB2 0.47 -0.09 -0.06 -0.04 3.95 4.23 1cfpA11 SER 18 HB3 1.10 -0.20 -0.15 -0.04 3.93 4.64 1cfpA11 GLY 19 H 0.15 0.33 -0.70 -0.55 8.43 7.66 1cfpA11 GLY 19 HA2 0.04 -0.01 0.69 -0.51 4.01 4.22 1cfpA11 GLY 19 HA3 -0.02 -0.00 0.42 -0.51 4.01 3.90 1cfpA11 ARG 20 H 0.02 0.17 -0.18 -0.55 8.46 7.92 1cfpA11 ARG 20 HA 0.01 0.12 0.90 -0.75 4.34 4.61 1cfpA11 ARG 20 HB2 -0.09 -0.11 0.17 -0.04 1.90 1.83 1cfpA11 ARG 20 HB3 -0.09 -0.12 -0.22 -0.04 1.80 1.32 1cfpA11 ARG 20 HG2 -0.04 0.39 0.14 -0.04 1.67 2.11 1cfpA11 ARG 20 HG3 -0.04 0.01 -0.03 -0.04 1.67 1.56 1cfpA11 ARG 20 HD2 -0.39 -0.12 -0.08 -0.04 3.22 2.59 1cfpA11 ARG 20 HD3 -0.13 -0.10 0.03 -0.04 3.22 2.98 1cfpA11 GLU 21 H 0.01 0.16 -0.43 -0.55 8.60 7.79 1cfpA11 GLU 21 HA 0.00 -0.02 0.39 -0.75 4.29 3.90 1cfpA11 GLU 21 HB2 -0.00 -0.06 0.07 -0.04 2.09 2.05 1cfpA11 GLU 21 HB3 -0.01 0.01 -0.59 -0.04 1.99 1.36 1cfpA11 GLU 21 HG2 -0.02 0.10 0.26 -0.04 2.34 2.64 1cfpA11 GLU 21 HG3 -0.01 -0.10 -0.14 -0.04 2.34 2.05 1cfpA11 GLY 22 H 0.00 0.15 0.12 -0.55 8.43 8.16 1cfpA11 GLY 22 HA2 0.00 -0.01 0.38 -0.51 4.01 3.87 1cfpA11 GLY 22 HA3 -0.00 0.17 0.66 -0.51 4.01 4.33 1cfpA11 ASP 23 H 0.01 0.07 -0.66 -0.55 8.40 7.27 1cfpA11 ASP 23 HA 0.02 0.16 0.79 -0.75 4.63 4.84 1cfpA11 ASP 23 HB2 0.03 0.07 -0.12 -0.04 2.71 2.65 1cfpA11 ASP 23 HB3 0.05 -0.03 0.16 -0.04 2.70 2.84 1cfpA11 LYS 24 H 0.04 -0.01 0.16 -0.55 8.42 8.07 1cfpA11 LYS 24 HA 0.03 0.17 0.94 -0.75 4.32 4.70 1cfpA11 LYS 24 HB2 0.02 -0.04 -0.12 -0.04 1.87 1.68 1cfpA11 LYS 24 HB3 0.03 -0.09 0.13 -0.04 1.79 1.82 1cfpA11 LYS 24 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 1cfpA11 LYS 24 HG3 0.02 0.02 0.04 -0.04 1.46 1.50 1cfpA11 LYS 24 HD2 0.01 0.07 0.11 -0.04 1.69 1.84 1cfpA11 LYS 24 HD3 0.01 -0.02 -0.14 -0.04 1.68 1.49 1cfpA11 LYS 24 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1cfpA11 LYS 24 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1cfpA11 HIS 25 H 0.07 0.03 0.11 -0.55 8.41 8.07 1cfpA11 HIS 25 HA 0.05 0.17 0.65 -0.75 4.63 4.75 1cfpA11 HIS 25 HB2 -0.09 0.13 -0.14 -0.04 3.26 3.12 1cfpA11 HIS 25 HB3 -0.13 -0.03 0.07 -0.04 3.20 3.07 1cfpA11 HIS 25 HD2 -0.54 -0.02 -0.13 -0.04 6.97 6.23 1cfpA11 HIS 25 HE1 -0.63 0.01 0.02 -0.04 7.75 7.10 1cfpA11 LYS 26 H 0.17 0.44 0.19 -0.55 8.42 8.67 1cfpA11 LYS 26 HA 0.05 -0.02 0.79 -0.75 4.32 4.39 1cfpA11 LYS 26 HB2 0.01 -0.12 -0.04 -0.04 1.87 1.68 1cfpA11 LYS 26 HB3 0.01 0.11 0.04 -0.04 1.79 1.91 1cfpA11 LYS 26 HG2 -0.11 0.01 -0.08 -0.04 1.46 1.24 1cfpA11 LYS 26 HG3 -0.27 0.17 0.21 -0.04 1.46 1.54 1cfpA11 LYS 26 HD2 -0.05 -0.39 -0.40 -0.04 1.69 0.80 1cfpA11 LYS 26 HD3 -0.08 0.03 -0.10 -0.04 1.68 1.49 1cfpA11 LYS 26 HE2 -0.42 0.01 0.01 -0.04 2.99 2.55 1cfpA11 LYS 26 HE3 -0.32 -0.04 0.04 -0.04 2.99 2.63 1cfpA11 LEU 27 H 0.17 0.57 -0.22 -0.55 8.37 8.34 1cfpA11 LEU 27 HA 0.14 0.25 0.80 -0.75 4.35 4.79 1cfpA11 LEU 27 HB2 0.34 -0.15 -0.24 -0.04 1.64 1.54 1cfpA11 LEU 27 HB3 0.13 0.01 -0.20 -0.04 1.64 1.54 1cfpA11 LEU 27 HG -0.22 -0.06 -0.21 -0.04 1.64 1.11 1cfpA11 LEU 27 HD13 -0.02 0.04 -0.28 -0.04 0.93 0.62 1cfpA11 LEU 27 HD23 0.02 -0.01 -0.58 -0.04 0.89 0.29 1cfpA11 LYS 28 H 0.06 0.23 0.11 -0.55 8.42 8.26 1cfpA11 LYS 28 HA 0.01 0.17 0.68 -0.75 4.32 4.43 1cfpA11 LYS 28 HB2 0.02 0.13 0.12 -0.04 1.87 2.10 1cfpA11 LYS 28 HB3 0.01 -0.21 0.11 -0.04 1.79 1.65 1cfpA11 LYS 28 HG2 -0.01 -0.07 0.14 -0.04 1.46 1.48 1cfpA11 LYS 28 HG3 -0.00 0.18 0.18 -0.04 1.46 1.78 1cfpA11 LYS 28 HD2 0.00 -0.02 0.05 -0.04 1.69 1.68 1cfpA11 LYS 28 HD3 -0.00 0.06 0.07 -0.04 1.68 1.76 1cfpA11 LYS 28 HE2 0.00 0.02 0.06 -0.04 2.99 3.04 1cfpA11 LYS 28 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1cfpA11 LYS 29 H -0.03 0.30 0.16 -0.55 8.42 8.29 1cfpA11 LYS 29 HA -0.11 0.06 0.31 -0.75 4.32 3.83 1cfpA11 LYS 29 HB2 -0.04 -0.04 0.09 -0.04 1.87 1.83 1cfpA11 LYS 29 HB3 -0.08 0.14 0.11 -0.04 1.79 1.92 1cfpA11 LYS 29 HG2 -0.09 0.37 0.09 -0.04 1.46 1.80 1cfpA11 LYS 29 HG3 -0.07 -0.14 0.13 -0.04 1.46 1.33 1cfpA11 LYS 29 HD2 -0.03 -0.10 0.14 -0.04 1.69 1.66 1cfpA11 LYS 29 HD3 -0.04 0.04 0.10 -0.04 1.68 1.74 1cfpA11 LYS 29 HE2 -0.05 0.06 0.12 -0.04 2.99 3.08 1cfpA11 LYS 29 HE3 -0.03 -0.08 0.15 -0.04 2.99 2.99 1cfpA11 SER 30 H -0.01 -0.03 -0.74 -0.55 8.46 7.14 1cfpA11 SER 30 HA 0.00 0.13 0.49 -0.75 4.49 4.35 1cfpA11 SER 30 HB2 0.00 0.08 0.03 -0.04 3.95 4.02 1cfpA11 SER 30 HB3 -0.00 0.02 0.05 -0.04 3.93 3.96 1cfpA11 GLU 31 H 0.03 0.05 0.02 -0.55 8.60 8.14 1cfpA11 GLU 31 HA 0.07 0.09 0.37 -0.75 4.29 4.06 1cfpA11 GLU 31 HB2 0.09 -0.10 0.03 -0.04 2.09 2.08 1cfpA11 GLU 31 HB3 0.17 0.08 0.10 -0.04 1.99 2.30 1cfpA11 GLU 31 HG2 0.02 0.07 0.07 -0.04 2.34 2.46 1cfpA11 GLU 31 HG3 0.04 -0.21 0.21 -0.04 2.34 2.34 1cfpA11 LEU 32 H 0.03 0.50 -0.65 -0.55 8.37 7.71 1cfpA11 LEU 32 HA 0.07 0.01 0.32 -0.75 4.35 4.00 1cfpA11 LEU 32 HB2 -0.04 0.09 -0.19 -0.04 1.64 1.46 1cfpA11 LEU 32 HB3 -0.10 0.08 -0.00 -0.04 1.64 1.58 1cfpA11 LEU 32 HG 0.32 -0.01 -0.13 -0.04 1.64 1.78 1cfpA11 LEU 32 HD13 0.14 -0.03 -0.24 -0.04 0.93 0.75 1cfpA11 LEU 32 HD23 -0.39 0.00 -0.16 -0.04 0.89 0.30 1cfpA11 LYS 33 H 0.01 0.56 0.01 -0.55 8.42 8.45 1cfpA11 LYS 33 HA 0.10 -0.01 0.30 -0.75 4.32 3.95 1cfpA11 LYS 33 HB2 0.01 0.21 0.22 -0.04 1.87 2.27 1cfpA11 LYS 33 HB3 0.04 0.00 0.10 -0.04 1.79 1.89 1cfpA11 LYS 33 HG2 0.03 -0.01 0.01 -0.04 1.46 1.45 1cfpA11 LYS 33 HG3 0.03 0.04 -0.03 -0.04 1.46 1.47 1cfpA11 LYS 33 HD2 0.08 -0.01 -0.27 -0.04 1.69 1.45 1cfpA11 LYS 33 HD3 0.07 -0.12 0.04 -0.04 1.68 1.63 1cfpA11 LYS 33 HE2 0.08 -0.04 -0.10 -0.04 2.99 2.89 1cfpA11 LYS 33 HE3 0.07 0.06 -0.08 -0.04 2.99 2.99 1cfpA11 GLU 34 H 0.07 0.55 -0.26 -0.55 8.60 8.41 1cfpA11 GLU 34 HA 0.08 -0.01 0.28 -0.75 4.29 3.89 1cfpA11 GLU 34 HB2 0.06 0.26 0.10 -0.04 2.09 2.47 1cfpA11 GLU 34 HB3 0.12 0.03 0.02 -0.04 1.99 2.12 1cfpA11 GLU 34 HG2 0.03 -0.04 -0.06 -0.04 2.34 2.23 1cfpA11 GLU 34 HG3 0.02 -0.01 -0.02 -0.04 2.34 2.30 1cfpA11 LEU 35 H 0.20 0.47 -0.25 -0.55 8.37 8.24 1cfpA11 LEU 35 HA 0.21 -0.05 0.32 -0.75 4.35 4.08 1cfpA11 LEU 35 HB2 -0.08 0.36 0.29 -0.04 1.64 2.17 1cfpA11 LEU 35 HB3 -0.03 0.03 0.05 -0.04 1.64 1.65 1cfpA11 LEU 35 HG -0.65 -0.02 0.09 -0.04 1.64 1.01 1cfpA11 LEU 35 HD13 -2.44 -0.01 -0.04 -0.04 0.93 -1.59 1cfpA11 LEU 35 HD23 -0.10 -0.02 -0.10 -0.04 0.89 0.63 1cfpA11 ILE 36 H 0.11 0.52 -0.67 -0.55 8.25 7.67 1cfpA11 ILE 36 HA 0.14 0.03 0.69 -0.75 4.18 4.28 1cfpA11 ILE 36 HB 0.07 0.03 0.02 -0.04 1.89 1.97 1cfpA11 ILE 36 HG12 0.13 0.29 0.09 -0.04 1.49 1.95 1cfpA11 ILE 36 HG13 0.09 -0.10 -0.11 -0.04 1.21 1.04 1cfpA11 ILE 36 HG23 -0.14 -0.04 0.00 -0.04 0.93 0.71 1cfpA11 ILE 36 HD13 0.09 0.01 -0.23 -0.04 0.88 0.72 1cfpA11 ASN 37 H 0.14 0.72 0.16 -0.55 8.53 9.00 1cfpA11 ASN 37 HA 0.19 0.00 0.12 -0.75 4.76 4.33 1cfpA11 ASN 37 HB2 0.12 -0.06 -0.03 -0.04 2.88 2.86 1cfpA11 ASN 37 HB3 0.14 0.04 -0.07 -0.04 2.79 2.86 1cfpA11 ASN 37 HD21 0.06 0.01 -0.10 -0.04 7.03 6.97 1cfpA11 ASN 37 HD22 0.05 -0.02 -0.11 -0.04 7.74 7.62 1cfpA11 ASN 38 H 0.12 0.82 -0.31 -0.55 8.53 8.61 1cfpA11 ASN 38 HA 0.06 0.01 0.33 -0.75 4.76 4.41 1cfpA11 ASN 38 HB2 0.13 0.25 -0.09 -0.04 2.88 3.12 1cfpA11 ASN 38 HB3 0.10 -0.02 -0.13 -0.04 2.79 2.70 1cfpA11 ASN 38 HD21 0.10 -0.04 -0.30 -0.04 7.03 6.75 1cfpA11 ASN 38 HD22 -0.04 -0.01 -0.09 -0.04 7.74 7.56 1cfpA11 GLU 39 H 0.11 0.16 -0.39 -0.55 8.60 7.93 1cfpA11 GLU 39 HA 0.06 0.18 0.84 -0.75 4.29 4.62 1cfpA11 GLU 39 HB2 0.07 0.01 -0.04 -0.04 2.09 2.08 1cfpA11 GLU 39 HB3 0.09 0.04 0.13 -0.04 1.99 2.21 1cfpA11 GLU 39 HG2 0.06 -0.02 -0.02 -0.04 2.34 2.32 1cfpA11 GLU 39 HG3 0.06 -0.02 -0.25 -0.04 2.34 2.09 1cfpA11 LEU 40 H 0.14 0.42 0.10 -0.55 8.37 8.48 1cfpA11 LEU 40 HA 0.06 0.10 0.64 -0.75 4.35 4.40 1cfpA11 LEU 40 HB2 0.34 0.23 0.25 -0.04 1.64 2.42 1cfpA11 LEU 40 HB3 0.01 -0.10 0.16 -0.04 1.64 1.66 1cfpA11 LEU 40 HG 0.10 -0.07 -0.08 -0.04 1.64 1.55 1cfpA11 LEU 40 HD13 0.20 0.01 0.14 -0.04 0.93 1.24 1cfpA11 LEU 40 HD23 0.07 -0.00 0.01 -0.04 0.89 0.92 1cfpA11 SER 41 H 0.09 0.52 -0.38 -0.55 8.46 8.14 1cfpA11 SER 41 HA 0.08 0.15 0.33 -0.75 4.49 4.29 1cfpA11 SER 41 HB2 0.03 -0.04 -0.04 -0.04 3.95 3.86 1cfpA11 SER 41 HB3 0.03 0.02 0.07 -0.04 3.93 4.01 1cfpA11 HIS 42 H 0.19 0.06 -0.79 -0.55 8.41 7.32 1cfpA11 HIS 42 HA -0.09 0.01 0.31 -0.75 4.63 4.11 1cfpA11 HIS 42 HB2 -0.32 0.03 0.01 -0.04 3.26 2.94 1cfpA11 HIS 42 HB3 -0.39 -0.00 -0.08 -0.04 3.20 2.68 1cfpA11 HIS 42 HD2 -0.06 -0.02 -0.02 -0.04 6.97 6.83 1cfpA11 HIS 42 HE1 -0.02 0.04 -0.00 -0.04 7.75 7.72 1cfpA11 PHE 43 H 0.02 0.81 -0.24 -0.55 8.34 8.38 1cfpA11 PHE 43 HA 0.07 -0.01 0.47 -0.75 4.62 4.39 1cfpA11 PHE 43 HB2 0.08 0.14 -0.11 -0.04 3.15 3.21 1cfpA11 PHE 43 HB3 0.07 0.00 -0.06 -0.04 3.06 3.04 1cfpA11 PHE 43 HD2 0.06 0.04 -0.05 -0.04 7.28 7.28 1cfpA11 PHE 43 HE2 0.01 0.01 -0.15 -0.04 7.38 7.21 1cfpA11 PHE 43 HZ -0.02 0.08 -0.20 -0.04 7.32 7.14 1cfpA11 LEU 44 H 0.13 0.54 -0.22 -0.55 8.37 8.27 1cfpA11 LEU 44 HA 0.10 -0.01 0.32 -0.75 4.35 4.01 1cfpA11 LEU 44 HB2 0.07 -0.00 0.27 -0.04 1.64 1.94 1cfpA11 LEU 44 HB3 0.03 -0.04 0.06 -0.04 1.64 1.64 1cfpA11 LEU 44 HG 0.04 -0.00 0.05 -0.04 1.64 1.69 1cfpA11 LEU 44 HD13 0.06 -0.00 0.01 -0.04 0.93 0.95 1cfpA11 LEU 44 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.83 1cfpA11 GLU 45 H 0.04 0.25 -0.36 -0.55 8.60 7.97 1cfpA11 GLU 45 HA 0.03 0.14 0.57 -0.75 4.29 4.28 1cfpA11 GLU 45 HB2 -0.03 0.05 0.09 -0.04 2.09 2.15 1cfpA11 GLU 45 HB3 -0.01 -0.26 0.01 -0.04 1.99 1.69 1cfpA11 GLU 45 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.26 1cfpA11 GLU 45 HG3 0.00 0.07 0.05 -0.04 2.34 2.42 1cfpA11 GLU 46 H 0.12 0.09 -0.24 -0.55 8.60 8.02 1cfpA11 GLU 46 HA 0.26 -0.07 0.31 -0.75 4.29 4.04 1cfpA11 GLU 46 HB2 0.18 -0.10 0.10 -0.04 2.09 2.23 1cfpA11 GLU 46 HB3 0.14 0.24 -0.33 -0.04 1.99 1.99 1cfpA11 GLU 46 HG2 0.07 0.31 -0.07 -0.04 2.34 2.61 1cfpA11 GLU 46 HG3 0.08 -0.11 0.11 -0.04 2.34 2.38 1cfpA11 ILE 47 H 0.03 -0.07 -0.70 -0.55 8.25 6.96 1cfpA11 ILE 47 HA 0.03 0.20 0.76 -0.75 4.18 4.42 1cfpA11 ILE 47 HB 0.02 0.27 -0.07 -0.04 1.89 2.06 1cfpA11 ILE 47 HG12 0.02 0.04 0.03 -0.04 1.49 1.54 1cfpA11 ILE 47 HG13 0.01 -0.00 -0.02 -0.04 1.21 1.15 1cfpA11 ILE 47 HG23 -0.02 -0.04 -0.15 -0.04 0.93 0.67 1cfpA11 ILE 47 HD13 0.00 -0.02 -0.10 -0.04 0.88 0.72 1cfpA11 LYS 48 H -0.01 0.05 0.02 -0.55 8.42 7.92 1cfpA11 LYS 48 HA -0.00 0.06 0.32 -0.75 4.32 3.95 1cfpA11 LYS 48 HB2 0.06 0.02 -0.07 -0.04 1.87 1.84 1cfpA11 LYS 48 HB3 0.10 0.04 0.08 -0.04 1.79 1.97 1cfpA11 LYS 48 HG2 -0.09 0.06 0.16 -0.04 1.46 1.55 1cfpA11 LYS 48 HG3 -0.37 -0.01 0.07 -0.04 1.46 1.11 1cfpA11 LYS 48 HD2 -0.11 0.04 0.02 -0.04 1.69 1.61 1cfpA11 LYS 48 HD3 -0.04 -0.07 -0.05 -0.04 1.68 1.47 1cfpA11 LYS 48 HE2 -0.07 0.04 -0.02 -0.04 2.99 2.90 1cfpA11 LYS 48 HE3 -0.10 -0.03 0.04 -0.04 2.99 2.87 1cfpA11 GLU 49 H 0.03 -0.00 -1.15 -0.55 8.60 6.93 1cfpA11 GLU 49 HA -0.01 0.16 0.73 -0.75 4.29 4.42 1cfpA11 GLU 49 HB2 0.03 -0.07 0.03 -0.04 2.09 2.04 1cfpA11 GLU 49 HB3 -0.04 0.17 -0.20 -0.04 1.99 1.88 1cfpA11 GLU 49 HG2 0.01 -0.13 -0.24 -0.04 2.34 1.94 1cfpA11 GLU 49 HG3 0.18 -0.05 -0.04 -0.04 2.34 2.39 1cfpA11 GLN 50 H 0.02 0.25 0.03 -0.55 8.47 8.22 1cfpA11 GLN 50 HA 0.04 0.21 0.46 -0.75 4.36 4.31 1cfpA11 GLN 50 HB2 0.01 -0.03 0.21 -0.04 2.15 2.30 1cfpA11 GLN 50 HB3 0.02 0.03 0.03 -0.04 2.02 2.06 1cfpA11 GLN 50 HG2 0.03 0.08 0.08 -0.04 2.40 2.55 1cfpA11 GLN 50 HG3 0.02 0.08 0.08 -0.04 2.39 2.52 1cfpA11 GLN 50 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 1cfpA11 GLN 50 HE22 0.01 0.00 -0.00 -0.04 7.69 7.67 1cfpA11 GLU 51 H 0.01 0.16 0.04 -0.55 8.60 8.28 1cfpA11 GLU 51 HA 0.02 0.08 0.37 -0.75 4.29 4.00 1cfpA11 GLU 51 HB2 0.01 0.03 0.14 -0.04 2.09 2.23 1cfpA11 GLU 51 HB3 0.01 0.01 0.10 -0.04 1.99 2.06 1cfpA11 GLU 51 HG2 0.01 -0.01 -0.20 -0.04 2.34 2.10 1cfpA11 GLU 51 HG3 0.01 0.01 0.05 -0.04 2.34 2.36 1cfpA11 VAL 52 H 0.04 0.09 -0.47 -0.55 8.24 7.35 1cfpA11 VAL 52 HA 0.04 0.04 0.53 -0.75 4.13 3.99 1cfpA11 VAL 52 HB 0.12 0.04 -0.01 -0.04 2.12 2.22 1cfpA11 VAL 52 HG13 0.18 0.01 -0.14 -0.04 0.97 0.97 1cfpA11 VAL 52 HG23 0.02 0.01 0.07 -0.04 0.95 1.01 1cfpA11 VAL 53 H 0.08 0.36 -0.29 -0.55 8.24 7.84 1cfpA11 VAL 53 HA 0.12 -0.06 0.45 -0.75 4.13 3.88 1cfpA11 VAL 53 HB 0.07 0.04 0.37 -0.04 2.12 2.56 1cfpA11 VAL 53 HG13 0.07 0.00 0.01 -0.04 0.97 1.01 1cfpA11 VAL 53 HG23 0.17 -0.11 -0.04 -0.04 0.95 0.93 1cfpA11 ASP 54 H 0.05 0.42 -0.42 -0.55 8.40 7.90 1cfpA11 ASP 54 HA 0.03 0.05 0.43 -0.75 4.63 4.39 1cfpA11 ASP 54 HB2 0.02 -0.04 0.05 -0.04 2.71 2.70 1cfpA11 ASP 54 HB3 0.03 0.25 0.24 -0.04 2.70 3.18 1cfpA11 LYS 55 H 0.03 0.37 -0.10 -0.55 8.42 8.17 1cfpA11 LYS 55 HA 0.03 0.06 0.51 -0.75 4.32 4.16 1cfpA11 LYS 55 HB2 0.02 0.04 0.28 -0.04 1.87 2.18 1cfpA11 LYS 55 HB3 0.01 -0.00 0.04 -0.04 1.79 1.80 1cfpA11 LYS 55 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 1cfpA11 LYS 55 HG3 0.01 -0.03 0.02 -0.04 1.46 1.42 1cfpA11 LYS 55 HD2 0.02 0.03 0.16 -0.04 1.69 1.86 1cfpA11 LYS 55 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 1cfpA11 LYS 55 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 1cfpA11 LYS 55 HE3 0.01 -0.03 0.03 -0.04 2.99 2.95 1cfpA11 VAL 56 H 0.03 0.70 0.15 -0.55 8.24 8.58 1cfpA11 VAL 56 HA 0.05 -0.05 0.28 -0.75 4.13 3.64 1cfpA11 VAL 56 HB 0.03 0.12 0.19 -0.04 2.12 2.42 1cfpA11 VAL 56 HG13 -0.18 -0.02 -0.18 -0.04 0.97 0.54 1cfpA11 VAL 56 HG23 -0.10 -0.05 -0.03 -0.04 0.95 0.73 1cfpA11 MET 57 H 0.05 0.41 -0.53 -0.55 8.47 7.86 1cfpA11 MET 57 HA 0.03 -0.05 0.42 -0.75 4.52 4.16 1cfpA11 MET 57 HB2 0.03 0.20 0.11 -0.04 2.15 2.45 1cfpA11 MET 57 HB3 0.02 -0.09 0.01 -0.04 2.03 1.93 1cfpA11 MET 57 HG2 0.05 -0.02 0.13 -0.04 2.63 2.75 1cfpA11 MET 57 HG3 0.04 -0.01 0.06 -0.04 2.56 2.60 1cfpA11 MET 57 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.04 1cfpA11 GLU 58 H 0.04 0.33 -0.34 -0.55 8.60 8.09 1cfpA11 GLU 58 HA 0.01 -0.02 0.38 -0.75 4.29 3.91 1cfpA11 GLU 58 HB2 0.02 -0.09 0.15 -0.04 2.09 2.12 1cfpA11 GLU 58 HB3 0.03 0.27 0.47 -0.04 1.99 2.72 1cfpA11 GLU 58 HG2 0.03 -0.11 0.05 -0.04 2.34 2.27 1cfpA11 GLU 58 HG3 0.05 -0.03 0.03 -0.04 2.34 2.36 1cfpA11 THR 59 H 0.08 0.45 -0.39 -0.55 8.28 7.87 1cfpA11 THR 59 HA -0.00 0.02 0.70 -0.75 4.39 4.35 1cfpA11 THR 59 HB 0.26 0.14 0.12 -0.04 4.32 4.79 1cfpA11 THR 59 HG23 0.02 -0.04 -0.09 -0.04 1.22 1.07 1cfpA11 LEU 60 H -0.02 0.53 0.10 -0.55 8.37 8.43 1cfpA11 LEU 60 HA -0.61 -0.10 0.25 -0.75 4.35 3.13 1cfpA11 LEU 60 HB2 -0.05 0.33 0.19 -0.04 1.64 2.07 1cfpA11 LEU 60 HB3 -0.10 0.04 -0.03 -0.04 1.64 1.52 1cfpA11 LEU 60 HG -0.71 -0.08 -0.01 -0.04 1.64 0.80 1cfpA11 LEU 60 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 1cfpA11 LEU 60 HD23 -0.24 0.02 0.08 -0.04 0.89 0.70 1cfpA11 ASP 61 H -0.06 0.47 -0.78 -0.55 8.40 7.48 1cfpA11 ASP 61 HA -0.05 -0.03 0.44 -0.75 4.63 4.23 1cfpA11 ASP 61 HB2 -0.02 0.31 0.06 -0.04 2.71 3.02 1cfpA11 ASP 61 HB3 -0.02 -0.06 -0.04 -0.04 2.70 2.54 1cfpA11 SER 62 H -0.05 0.18 -0.11 -0.55 8.46 7.94 1cfpA11 SER 62 HA -0.04 0.06 0.65 -0.75 4.49 4.42 1cfpA11 SER 62 HB2 -0.02 -0.13 0.09 -0.04 3.95 3.85 1cfpA11 SER 62 HB3 -0.02 -0.03 0.07 -0.04 3.93 3.90 1cfpA11 ASP 63 H -0.06 0.05 0.17 -0.55 8.40 8.01 1cfpA11 ASP 63 HA -0.05 -0.12 0.29 -0.75 4.63 4.00 1cfpA11 ASP 63 HB2 -0.27 0.15 -0.55 -0.04 2.71 1.99 1cfpA11 ASP 63 HB3 -0.17 0.07 -0.16 -0.04 2.70 2.40 1cfpA11 GLY 64 H -0.01 0.06 -0.01 -0.55 8.43 7.92 1cfpA11 GLY 64 HA2 -0.01 -0.02 0.37 -0.51 4.01 3.84 1cfpA11 GLY 64 HA3 -0.01 -0.03 0.27 -0.51 4.01 3.73 1cfpA11 ASP 65 H -0.04 1.22 0.63 -0.55 8.40 9.67 1cfpA11 ASP 65 HA -0.03 0.12 0.45 -0.75 4.63 4.41 1cfpA11 ASP 65 HB2 -0.02 -0.10 -0.50 -0.04 2.71 2.05 1cfpA11 ASP 65 HB3 -0.02 0.10 0.52 -0.04 2.70 3.26 1cfpA11 GLY 66 H -0.03 0.19 0.10 -0.55 8.43 8.15 1cfpA11 GLY 66 HA2 -0.02 -0.01 0.42 -0.51 4.01 3.90 1cfpA11 GLY 66 HA3 -0.02 0.22 0.86 -0.51 4.01 4.56 1cfpA11 GLU 67 H -0.02 0.41 -0.25 -0.55 8.60 8.19 1cfpA11 GLU 67 HA -0.00 0.01 0.68 -0.75 4.29 4.23 1cfpA11 GLU 67 HB2 -0.01 0.07 -0.21 -0.04 2.09 1.90 1cfpA11 GLU 67 HB3 -0.02 0.01 -0.00 -0.04 1.99 1.93 1cfpA11 GLU 67 HG2 -0.04 -0.02 -0.10 -0.04 2.34 2.14 1cfpA11 GLU 67 HG3 -0.01 0.19 -0.28 -0.04 2.34 2.21 1cfpA11 CYS 68 H 0.02 0.39 0.11 -0.55 8.50 8.47 1cfpA11 CYS 68 HA 0.03 0.16 0.70 -0.75 4.58 4.71 1cfpA11 CYS 68 HB2 0.11 -0.01 0.08 -0.04 2.97 3.11 1cfpA11 CYS 68 HB3 0.09 -0.15 0.05 -0.04 2.97 2.91 1cfpA11 ASP 69 H 0.10 0.15 0.20 -0.55 8.40 8.30 1cfpA11 ASP 69 HA 0.07 0.13 0.84 -0.75 4.63 4.92 1cfpA11 ASP 69 HB2 -0.05 -0.06 0.04 -0.04 2.71 2.60 1cfpA11 ASP 69 HB3 -0.30 0.08 0.07 -0.04 2.70 2.51 1cfpA11 PHE 70 H 0.09 0.29 0.03 -0.55 8.34 8.20 1cfpA11 PHE 70 HA -1.54 0.07 0.29 -0.75 4.62 2.69 1cfpA11 PHE 70 HB2 -0.10 -0.03 -0.09 -0.04 3.15 2.89 1cfpA11 PHE 70 HB3 -0.16 0.07 0.02 -0.04 3.06 2.96 1cfpA11 PHE 70 HD2 -0.86 -0.06 0.02 -0.04 7.28 6.33 1cfpA11 PHE 70 HE2 -0.19 0.03 -0.05 -0.04 7.38 7.13 1cfpA11 PHE 70 HZ -0.52 0.07 -0.02 -0.04 7.32 6.81 1cfpA11 GLN 71 H 0.19 0.11 0.06 -0.55 8.47 8.28 1cfpA11 GLN 71 HA 0.07 0.03 0.40 -0.75 4.36 4.11 1cfpA11 GLN 71 HB2 0.06 0.04 0.11 -0.04 2.15 2.32 1cfpA11 GLN 71 HB3 0.08 0.01 0.19 -0.04 2.02 2.26 1cfpA11 GLN 71 HG2 0.05 -0.03 -0.50 -0.04 2.40 1.88 1cfpA11 GLN 71 HG3 0.03 0.04 -0.04 -0.04 2.39 2.38 1cfpA11 GLN 71 HE21 0.02 0.04 0.01 -0.04 6.97 7.00 1cfpA11 GLN 71 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 1cfpA11 GLU 72 H 0.15 0.51 0.08 -0.55 8.60 8.80 1cfpA11 GLU 72 HA 0.10 0.04 0.35 -0.75 4.29 4.03 1cfpA11 GLU 72 HB2 0.19 -0.11 0.10 -0.04 2.09 2.23 1cfpA11 GLU 72 HB3 0.12 0.06 -0.03 -0.04 1.99 2.09 1cfpA11 GLU 72 HG2 0.06 0.04 0.08 -0.04 2.34 2.48 1cfpA11 GLU 72 HG3 0.07 0.06 0.19 -0.04 2.34 2.62 1cfpA11 PHE 73 H 0.47 0.17 -0.49 -0.55 8.34 7.94 1cfpA11 PHE 73 HA 0.09 0.01 0.26 -0.75 4.62 4.23 1cfpA11 PHE 73 HB2 -0.19 -0.01 -0.06 -0.04 3.15 2.85 1cfpA11 PHE 73 HB3 0.42 0.15 0.02 -0.04 3.06 3.61 1cfpA11 PHE 73 HD2 0.06 -0.03 -0.09 -0.04 7.28 7.17 1cfpA11 PHE 73 HE2 -0.07 -0.00 -0.07 -0.04 7.38 7.20 1cfpA11 PHE 73 HZ -0.10 0.04 -0.05 -0.04 7.32 7.17 1cfpA11 MET 74 H -0.35 0.29 -0.10 -0.55 8.47 7.76 1cfpA11 MET 74 HA -0.87 -0.00 0.31 -0.75 4.52 3.21 1cfpA11 MET 74 HB2 -0.19 0.10 0.08 -0.04 2.15 2.10 1cfpA11 MET 74 HB3 -0.28 -0.00 0.03 -0.04 2.03 1.74 1cfpA11 MET 74 HG2 -0.57 0.01 0.02 -0.04 2.63 2.04 1cfpA11 MET 74 HG3 -1.04 -0.07 0.06 -0.04 2.56 1.46 1cfpA11 MET 74 HE3 -0.05 0.00 0.00 -0.04 2.10 2.02 1cfpA11 ALA 75 H -0.03 0.51 -0.50 -0.55 8.40 7.83 1cfpA11 ALA 75 HA -0.04 0.01 0.39 -0.75 4.34 3.95 1cfpA11 ALA 75 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 1cfpA11 PHE 76 H 0.19 0.79 0.14 -0.55 8.34 8.92 1cfpA11 PHE 76 HA -0.03 0.03 0.48 -0.75 4.62 4.35 1cfpA11 PHE 76 HB2 -0.00 -0.04 0.05 -0.04 3.15 3.11 1cfpA11 PHE 76 HB3 0.03 0.09 0.12 -0.04 3.06 3.26 1cfpA11 PHE 76 HD2 -0.01 -0.01 -0.08 -0.04 7.28 7.14 1cfpA11 PHE 76 HE2 -0.08 0.12 -0.06 -0.04 7.38 7.32 1cfpA11 PHE 76 HZ -0.16 0.05 -0.08 -0.04 7.32 7.10 1cfpA11 VAL 77 H 0.11 0.72 0.06 -0.55 8.24 8.58 1cfpA11 VAL 77 HA -0.25 -0.03 0.30 -0.75 4.13 3.39 1cfpA11 VAL 77 HB 0.23 0.11 0.03 -0.04 2.12 2.44 1cfpA11 VAL 77 HG13 -0.29 -0.00 -0.10 -0.04 0.97 0.54 1cfpA11 VAL 77 HG23 0.17 -0.02 -0.04 -0.04 0.95 1.02 1cfpA11 ALA 78 H -0.15 0.36 -0.73 -0.55 8.40 7.33 1cfpA11 ALA 78 HA -0.16 -0.05 0.37 -0.75 4.34 3.75 1cfpA11 ALA 78 HB3 -0.14 0.07 0.11 -0.04 1.41 1.41 1cfpA11 MET 79 H -0.18 0.37 -0.04 -0.55 8.47 8.07 1cfpA11 MET 79 HA -0.14 -0.02 0.37 -0.75 4.52 3.97 1cfpA11 MET 79 HB2 -0.24 0.09 0.27 -0.04 2.15 2.23 1cfpA11 MET 79 HB3 -0.07 -0.06 0.03 -0.04 2.03 1.89 1cfpA11 MET 79 HG2 -0.05 -0.03 0.07 -0.04 2.63 2.57 1cfpA11 MET 79 HG3 -0.01 0.26 0.11 -0.04 2.56 2.88 1cfpA11 MET 79 HE3 0.11 -0.02 -0.13 -0.04 2.10 2.02 1cfpA11 ILE 80 H -0.51 0.65 -0.37 -0.55 8.25 7.47 1cfpA11 ILE 80 HA -0.21 0.06 0.55 -0.75 4.18 3.83 1cfpA11 ILE 80 HB -0.44 -0.05 0.17 -0.04 1.89 1.54 1cfpA11 ILE 80 HG12 -1.73 0.30 -0.14 -0.04 1.49 -0.12 1cfpA11 ILE 80 HG13 -1.64 -0.03 -0.11 -0.04 1.21 -0.62 1cfpA11 ILE 80 HG23 -0.69 -0.01 -0.08 -0.04 0.93 0.11 1cfpA11 ILE 80 HD13 -0.39 0.01 -0.09 -0.04 0.88 0.36 1cfpA11 THR 81 H -0.14 0.60 0.22 -0.55 8.28 8.41 1cfpA11 THR 81 HA 0.16 -0.06 0.36 -0.75 4.39 4.08 1cfpA11 THR 81 HB -0.03 0.15 0.15 -0.04 4.32 4.55 1cfpA11 THR 81 HG23 0.25 -0.03 -0.13 -0.04 1.22 1.28 1cfpA11 THR 82 H -0.17 0.53 -0.50 -0.55 8.28 7.59 1cfpA11 THR 82 HA -0.15 -0.01 0.49 -0.75 4.39 3.97 1cfpA11 THR 82 HB -0.31 0.09 0.03 -0.04 4.32 4.09 1cfpA11 THR 82 HG23 -0.81 -0.07 0.04 -0.04 1.22 0.35 1cfpA11 ALA 83 H -0.06 0.31 -0.19 -0.55 8.40 7.90 1cfpA11 ALA 83 HA -0.00 -0.02 0.50 -0.75 4.34 4.06 1cfpA11 ALA 83 HB3 -0.00 -0.01 0.22 -0.04 1.41 1.58 1cfpA11 CYS 84 H 0.12 0.54 -0.43 -0.55 8.50 8.18 1cfpA11 CYS 84 HA 0.10 -0.10 0.27 -0.75 4.58 4.10 1cfpA11 CYS 84 HB2 0.31 -0.10 -0.11 -0.04 2.97 3.03 1cfpA11 CYS 84 HB3 0.15 0.29 0.15 -0.04 2.97 3.51 1cfpA11 HIS 85 H 0.12 0.16 -0.08 -0.55 8.41 8.07 1cfpA11 HIS 85 HA -0.05 0.27 0.39 -0.75 4.63 4.49 1cfpA11 HIS 85 HB2 -0.15 0.00 -0.49 -0.04 3.26 2.59 1cfpA11 HIS 85 HB3 -0.14 -0.13 0.06 -0.04 3.20 2.94 1cfpA11 HIS 85 HD2 -0.13 -0.07 0.01 -0.04 6.97 6.74 1cfpA11 HIS 85 HE1 -0.28 0.01 0.04 -0.04 7.75 7.48 1cfpA11 GLU 86 H -0.41 0.02 0.09 -0.55 8.60 7.76 1cfpA11 GLU 86 HA -0.19 -0.03 0.32 -0.75 4.29 3.64 1cfpA11 GLU 86 HB2 0.02 0.08 -0.71 -0.04 2.09 1.44 1cfpA11 GLU 86 HB3 -0.07 -0.15 0.19 -0.04 1.99 1.92 1cfpA11 GLU 86 HG2 -0.05 -0.01 0.01 -0.04 2.34 2.25 1cfpA11 GLU 86 HG3 -0.10 0.00 0.09 -0.04 2.34 2.28 1cfpA11 PHE 87 H 0.00 0.00 0.14 -0.55 8.34 7.93 1cfpA11 PHE 87 HA -0.02 0.01 0.32 -0.75 4.62 4.17 1cfpA11 PHE 87 HB2 -0.15 -0.02 0.12 -0.04 3.15 3.05 1cfpA11 PHE 87 HB3 -0.39 -0.08 0.17 -0.04 3.06 2.71 1cfpA11 PHE 87 HD2 -0.60 -0.02 -0.03 -0.04 7.28 6.58 1cfpA11 PHE 87 HE2 0.19 -0.01 -0.08 -0.04 7.38 7.43 1cfpA11 PHE 87 HZ 0.10 -0.02 -0.08 -0.04 7.32 7.27 1cfpA11 PHE 88 H -0.30 -0.10 -0.17 -0.55 8.34 7.22 1cfpA11 PHE 88 HA -0.56 -0.15 0.26 -0.75 4.62 3.41 1cfpA11 PHE 88 HB2 -0.00 0.29 0.08 -0.04 3.15 3.48 1cfpA11 PHE 88 HB3 -0.05 0.15 0.26 -0.04 3.06 3.38 1cfpA11 PHE 88 HD2 0.03 0.10 -0.10 -0.04 7.28 7.27 1cfpA11 PHE 88 HE2 0.22 -0.03 -0.06 -0.04 7.38 7.48 1cfpA11 PHE 88 HZ 0.10 -0.03 -0.03 -0.04 7.32 7.32 1cfpA11 GLU 89 H 0.02 -0.04 0.12 -0.55 8.60 8.16 1cfpA11 GLU 89 HA -0.01 -0.16 0.35 -0.75 4.29 3.72 1cfpA11 GLU 89 HB2 0.02 0.16 0.07 -0.04 2.09 2.31 1cfpA11 GLU 89 HB3 0.05 0.17 -0.31 -0.04 1.99 1.87 1cfpA11 GLU 89 HG2 -0.03 0.10 0.03 -0.04 2.34 2.40 1cfpA11 GLU 89 HG3 0.01 -0.09 0.04 -0.04 2.34 2.26 1cfpA11 HIS 90 H -0.05 -0.11 -0.10 -0.55 8.41 7.60 1cfpA11 HIS 90 HA -0.03 -0.02 0.37 -0.75 4.63 4.19 1cfpA11 HIS 90 HB2 -0.02 0.54 -0.41 -0.04 3.26 3.33 1cfpA11 HIS 90 HB3 -0.13 0.07 0.02 -0.04 3.20 3.12 1cfpA11 HIS 90 HD2 0.01 -0.05 0.04 -0.04 6.97 6.92 1cfpA11 HIS 90 HE1 0.03 -0.05 0.02 -0.04 7.75 7.71 1cfpA11 GLU 91 H -0.06 0.07 0.03 -0.55 8.60 8.10 1cfpA11 GLU 91 HA -0.07 0.18 0.38 -0.75 4.29 4.03 1cfpA11 GLU 91 HB2 -0.04 -0.03 0.06 -0.04 2.09 2.04 1cfpA11 GLU 91 HB3 -0.03 0.01 0.09 -0.04 1.99 2.01 1cfpA11 GLU 91 HG2 -0.01 0.04 0.06 -0.04 2.34 2.38 1cfpA11 GLU 91 HG3 0.02 -0.00 0.02 -0.04 2.34 2.33