============================================================================= 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 -2.598 9.188 -6.462 -99.200 -91.000 HIS 16 0.900 -3.641 15.238 1.628 -99.200 -91.000 TYR 18 0.840 3.983 11.513 -4.577 -99.200 -91.000 HIS 26 0.900 -7.392 13.848 -3.493 -99.200 -91.000 HIS 43 0.900 20.637 2.947 -6.178 -99.200 -91.000 PHE 44 1.000 14.158 3.481 -9.334 -99.200 -91.000 PHE 71 1.000 -6.919 8.985 -6.435 -99.200 -91.000 PHE 74 1.000 1.219 5.647 -5.241 -99.200 -91.000 PHE 77 1.000 6.455 4.919 -13.634 -99.200 -91.000 HIS 86 0.900 17.148 -6.210 -6.742 -99.200 -91.000 PHE 88 1.000 8.491 -8.623 -5.488 -99.200 -91.000 PHE 89 1.000 7.671 -5.896 -7.783 -99.200 -91.000 HIS 91 0.900 15.600 -14.776 -13.709 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfpA7 MET 0 HA -0.02 0.05 0.24 -0.75 4.52 4.03 1cfpA7 MET 0 HB2 -0.02 0.06 0.08 -0.04 2.15 2.23 1cfpA7 MET 0 HB3 -0.02 -0.13 0.13 -0.04 2.03 1.97 1cfpA7 MET 0 HG2 -0.02 -0.02 -0.15 -0.04 2.63 2.40 1cfpA7 MET 0 HG3 -0.02 0.04 0.02 -0.04 2.56 2.56 1cfpA7 MET 0 HE3 -0.01 -0.01 -0.05 -0.04 2.10 1.99 1cfpA7 SER 1 H -0.02 0.26 0.10 -0.55 8.46 8.25 1cfpA7 SER 1 HA -0.01 0.12 0.63 -0.75 4.49 4.48 1cfpA7 SER 1 HB2 -0.01 0.08 0.09 -0.04 3.95 4.07 1cfpA7 SER 1 HB3 -0.01 -0.09 0.17 -0.04 3.93 3.96 1cfpA7 GLU 2 H -0.02 0.30 -0.58 -0.55 8.60 7.75 1cfpA7 GLU 2 HA -0.01 0.05 0.27 -0.75 4.29 3.83 1cfpA7 GLU 2 HB2 -0.03 0.08 -0.01 -0.04 2.09 2.08 1cfpA7 GLU 2 HB3 -0.03 0.03 -0.07 -0.04 1.99 1.87 1cfpA7 GLU 2 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.29 1cfpA7 GLU 2 HG3 -0.03 0.09 0.02 -0.04 2.34 2.37 1cfpA7 LEU 3 H -0.02 0.12 -0.79 -0.55 8.37 7.14 1cfpA7 LEU 3 HA -0.01 0.12 0.49 -0.75 4.35 4.19 1cfpA7 LEU 3 HB2 -0.01 -0.07 0.15 -0.04 1.64 1.66 1cfpA7 LEU 3 HB3 -0.01 0.04 0.03 -0.04 1.64 1.66 1cfpA7 LEU 3 HG -0.02 -0.07 -0.04 -0.04 1.64 1.46 1cfpA7 LEU 3 HD13 -0.02 0.04 0.04 -0.04 0.93 0.95 1cfpA7 LEU 3 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 1cfpA7 GLU 4 H -0.01 0.14 0.10 -0.55 8.60 8.28 1cfpA7 GLU 4 HA -0.01 0.05 0.43 -0.75 4.29 4.00 1cfpA7 GLU 4 HB2 -0.01 0.02 0.16 -0.04 2.09 2.23 1cfpA7 GLU 4 HB3 -0.01 0.02 0.22 -0.04 1.99 2.17 1cfpA7 GLU 4 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.26 1cfpA7 GLU 4 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 1cfpA7 LYS 5 H -0.01 0.70 -0.14 -0.55 8.42 8.42 1cfpA7 LYS 5 HA -0.00 0.04 0.37 -0.75 4.32 3.98 1cfpA7 LYS 5 HB2 -0.00 0.04 -0.09 -0.04 1.87 1.78 1cfpA7 LYS 5 HB3 -0.00 0.01 -0.01 -0.04 1.79 1.75 1cfpA7 LYS 5 HG2 -0.01 -0.12 0.01 -0.04 1.46 1.30 1cfpA7 LYS 5 HG3 -0.01 -0.12 -0.46 -0.04 1.46 0.83 1cfpA7 LYS 5 HD2 -0.01 0.02 -0.07 -0.04 1.69 1.59 1cfpA7 LYS 5 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 1cfpA7 LYS 5 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1cfpA7 LYS 5 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1cfpA7 ALA 6 H -0.00 0.26 -0.58 -0.55 8.40 7.54 1cfpA7 ALA 6 HA 0.03 0.02 0.49 -0.75 4.34 4.12 1cfpA7 ALA 6 HB3 0.01 -0.01 0.23 -0.04 1.41 1.60 1cfpA7 VAL 7 H 0.00 0.86 -0.06 -0.55 8.24 8.49 1cfpA7 VAL 7 HA 0.01 -0.05 0.38 -0.75 4.13 3.72 1cfpA7 VAL 7 HB -0.01 0.08 0.42 -0.04 2.12 2.57 1cfpA7 VAL 7 HG13 -0.02 -0.01 -0.06 -0.04 0.97 0.83 1cfpA7 VAL 7 HG23 -0.02 -0.02 -0.01 -0.04 0.95 0.86 1cfpA7 VAL 8 H -0.00 0.67 -0.11 -0.55 8.24 8.25 1cfpA7 VAL 8 HA -0.01 -0.02 0.37 -0.75 4.13 3.72 1cfpA7 VAL 8 HB 0.00 0.16 0.15 -0.04 2.12 2.39 1cfpA7 VAL 8 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.80 1cfpA7 VAL 8 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.91 1cfpA7 ALA 9 H 0.02 0.27 -0.63 -0.55 8.40 7.52 1cfpA7 ALA 9 HA 0.04 0.02 0.45 -0.75 4.34 4.10 1cfpA7 ALA 9 HB3 0.05 -0.00 0.16 -0.04 1.41 1.58 1cfpA7 LEU 10 H 0.07 0.68 -0.06 -0.55 8.37 8.52 1cfpA7 LEU 10 HA 0.22 -0.05 0.47 -0.75 4.35 4.23 1cfpA7 LEU 10 HB2 0.10 0.10 0.14 -0.04 1.64 1.94 1cfpA7 LEU 10 HB3 0.40 -0.14 0.08 -0.04 1.64 1.94 1cfpA7 LEU 10 HG 0.07 0.19 0.27 -0.04 1.64 2.13 1cfpA7 LEU 10 HD13 0.05 -0.04 -0.03 -0.04 0.93 0.87 1cfpA7 LEU 10 HD23 0.19 -0.08 -0.09 -0.04 0.89 0.87 1cfpA7 ILE 11 H 0.03 0.49 -0.21 -0.55 8.25 8.01 1cfpA7 ILE 11 HA -0.00 -0.07 0.31 -0.75 4.18 3.66 1cfpA7 ILE 11 HB -0.04 -0.04 0.09 -0.04 1.89 1.86 1cfpA7 ILE 11 HG12 -0.01 0.01 0.14 -0.04 1.49 1.60 1cfpA7 ILE 11 HG13 0.02 -0.05 -0.01 -0.04 1.21 1.13 1cfpA7 ILE 11 HG23 -0.05 -0.02 0.09 -0.04 0.93 0.90 1cfpA7 ILE 11 HD13 -0.03 -0.03 -0.16 -0.04 0.88 0.61 1cfpA7 ASP 12 H 0.08 0.26 -0.98 -0.55 8.40 7.22 1cfpA7 ASP 12 HA 0.11 0.04 0.48 -0.75 4.63 4.51 1cfpA7 ASP 12 HB2 0.06 0.07 0.23 -0.04 2.71 3.02 1cfpA7 ASP 12 HB3 0.08 -0.03 0.06 -0.04 2.70 2.77 1cfpA7 VAL 13 H 0.12 0.35 0.18 -0.55 8.24 8.34 1cfpA7 VAL 13 HA 0.10 0.04 0.42 -0.75 4.13 3.94 1cfpA7 VAL 13 HB 0.08 -0.12 0.29 -0.04 2.12 2.33 1cfpA7 VAL 13 HG13 -0.50 -0.03 -0.06 -0.04 0.97 0.34 1cfpA7 VAL 13 HG23 0.12 -0.00 -0.03 -0.04 0.95 0.99 1cfpA7 PHE 14 H 0.24 0.41 0.06 -0.55 8.34 8.50 1cfpA7 PHE 14 HA 0.09 -0.11 0.29 -0.75 4.62 4.14 1cfpA7 PHE 14 HB2 0.11 0.06 0.01 -0.04 3.15 3.28 1cfpA7 PHE 14 HB3 0.27 0.09 -0.13 -0.04 3.06 3.26 1cfpA7 PHE 14 HD2 0.44 0.05 -0.09 -0.04 7.28 7.64 1cfpA7 PHE 14 HE2 0.36 0.04 -0.10 -0.04 7.38 7.64 1cfpA7 PHE 14 HZ 0.21 -0.09 -0.21 -0.04 7.32 7.19 1cfpA7 HIS 15 H 0.36 0.31 -0.45 -0.55 8.41 8.08 1cfpA7 HIS 15 HA 0.41 -0.03 0.27 -0.75 4.63 4.53 1cfpA7 HIS 15 HB2 0.17 0.03 0.21 -0.04 3.26 3.63 1cfpA7 HIS 15 HB3 0.12 0.10 0.16 -0.04 3.20 3.55 1cfpA7 HIS 15 HD2 0.06 0.01 -0.07 -0.04 6.97 6.92 1cfpA7 HIS 15 HE1 0.06 -0.04 0.02 -0.04 7.75 7.74 1cfpA7 GLN 16 H 0.15 0.38 -0.61 -0.55 8.47 7.85 1cfpA7 GLN 16 HA -0.21 0.10 0.30 -0.75 4.36 3.79 1cfpA7 GLN 16 HB2 -0.03 0.11 0.28 -0.04 2.15 2.47 1cfpA7 GLN 16 HB3 -0.21 -0.08 0.04 -0.04 2.02 1.73 1cfpA7 GLN 16 HG2 0.12 -0.02 0.03 -0.04 2.40 2.48 1cfpA7 GLN 16 HG3 0.06 0.02 0.09 -0.04 2.39 2.51 1cfpA7 GLN 16 HE21 -0.11 -0.03 0.01 -0.04 6.97 6.80 1cfpA7 GLN 16 HE22 -0.06 -0.03 0.00 -0.04 7.69 7.56 1cfpA7 TYR 17 H 0.03 0.36 0.07 -0.55 8.29 8.20 1cfpA7 TYR 17 HA -0.11 0.00 0.30 -0.75 4.56 3.99 1cfpA7 TYR 17 HB2 -0.39 0.01 0.10 -0.04 3.06 2.74 1cfpA7 TYR 17 HB3 -0.27 -0.11 -0.05 -0.04 2.98 2.51 1cfpA7 TYR 17 HD2 -0.24 0.16 -0.05 -0.04 7.15 6.98 1cfpA7 TYR 17 HE2 -0.16 0.02 -0.20 -0.04 6.85 6.47 1cfpA7 SER 18 H 0.20 0.31 -0.14 -0.55 8.46 8.28 1cfpA7 SER 18 HA 0.12 0.00 0.27 -0.75 4.49 4.14 1cfpA7 SER 18 HB2 0.53 0.32 -0.14 -0.04 3.95 4.62 1cfpA7 SER 18 HB3 0.27 -0.29 -0.41 -0.04 3.93 3.46 1cfpA7 GLY 19 H -0.00 0.50 -1.04 -0.55 8.43 7.34 1cfpA7 GLY 19 HA2 -0.06 -0.03 0.76 -0.51 4.01 4.17 1cfpA7 GLY 19 HA3 -0.13 0.09 0.41 -0.51 4.01 3.86 1cfpA7 ARG 20 H -0.07 0.20 0.09 -0.55 8.46 8.13 1cfpA7 ARG 20 HA -0.11 0.18 0.90 -0.75 4.34 4.55 1cfpA7 ARG 20 HB2 -0.17 -0.07 0.07 -0.04 1.90 1.69 1cfpA7 ARG 20 HB3 -0.19 -0.04 -0.30 -0.04 1.80 1.22 1cfpA7 ARG 20 HG2 -0.16 0.21 0.07 -0.04 1.67 1.75 1cfpA7 ARG 20 HG3 -0.13 -0.05 -0.27 -0.04 1.67 1.18 1cfpA7 ARG 20 HD2 -0.51 -0.03 -0.18 -0.04 3.22 2.46 1cfpA7 ARG 20 HD3 -0.50 -0.10 -0.07 -0.04 3.22 2.51 1cfpA7 GLU 21 H -0.05 -0.06 0.01 -0.55 8.60 7.95 1cfpA7 GLU 21 HA -0.04 0.20 0.78 -0.75 4.29 4.47 1cfpA7 GLU 21 HB2 -0.04 -0.03 -0.14 -0.04 2.09 1.83 1cfpA7 GLU 21 HB3 -0.02 -0.00 -0.05 -0.04 1.99 1.87 1cfpA7 GLU 21 HG2 -0.03 0.01 0.08 -0.04 2.34 2.36 1cfpA7 GLU 21 HG3 -0.05 0.10 -0.04 -0.04 2.34 2.31 1cfpA7 GLY 22 H -0.03 0.02 0.03 -0.55 8.43 7.91 1cfpA7 GLY 22 HA2 -0.02 0.09 0.35 -0.51 4.01 3.91 1cfpA7 GLY 22 HA3 -0.02 0.07 0.50 -0.51 4.01 4.05 1cfpA7 ASP 23 H -0.03 0.24 0.22 -0.55 8.40 8.28 1cfpA7 ASP 23 HA -0.01 0.06 0.62 -0.75 4.63 4.55 1cfpA7 ASP 23 HB2 0.01 -0.17 -0.18 -0.04 2.71 2.32 1cfpA7 ASP 23 HB3 0.02 -0.02 0.21 -0.04 2.70 2.87 1cfpA7 LYS 24 H -0.01 -0.05 0.19 -0.55 8.42 7.99 1cfpA7 LYS 24 HA -0.15 0.25 0.98 -0.75 4.32 4.65 1cfpA7 LYS 24 HB2 -0.03 -0.15 0.21 -0.04 1.87 1.86 1cfpA7 LYS 24 HB3 -0.12 0.03 0.08 -0.04 1.79 1.74 1cfpA7 LYS 24 HG2 -0.07 0.09 -0.04 -0.04 1.46 1.41 1cfpA7 LYS 24 HG3 -0.04 -0.07 -0.27 -0.04 1.46 1.05 1cfpA7 LYS 24 HD2 -0.02 0.01 -0.03 -0.04 1.69 1.61 1cfpA7 LYS 24 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 1cfpA7 LYS 24 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1cfpA7 LYS 24 HE3 -0.04 0.04 -0.00 -0.04 2.99 2.95 1cfpA7 HIS 25 H 0.03 0.08 0.09 -0.55 8.41 8.06 1cfpA7 HIS 25 HA 0.21 0.21 0.65 -0.75 4.63 4.95 1cfpA7 HIS 25 HB2 0.06 -0.03 0.03 -0.04 3.26 3.29 1cfpA7 HIS 25 HB3 0.14 -0.07 0.19 -0.04 3.20 3.42 1cfpA7 HIS 25 HD2 0.16 -0.04 -0.06 -0.04 6.97 6.99 1cfpA7 HIS 25 HE1 0.33 0.03 0.00 -0.04 7.75 8.07 1cfpA7 LYS 26 H 0.13 0.30 0.05 -0.55 8.42 8.34 1cfpA7 LYS 26 HA -0.14 -0.01 0.79 -0.75 4.32 4.21 1cfpA7 LYS 26 HB2 -0.07 -0.03 -0.26 -0.04 1.87 1.47 1cfpA7 LYS 26 HB3 -0.00 0.00 0.03 -0.04 1.79 1.78 1cfpA7 LYS 26 HG2 -0.12 -0.09 0.04 -0.04 1.46 1.26 1cfpA7 LYS 26 HG3 -0.06 -0.01 -0.06 -0.04 1.46 1.29 1cfpA7 LYS 26 HD2 0.03 0.21 -0.17 -0.04 1.69 1.71 1cfpA7 LYS 26 HD3 -0.01 -0.15 -0.24 -0.04 1.68 1.24 1cfpA7 LYS 26 HE2 -0.00 -0.06 0.03 -0.04 2.99 2.92 1cfpA7 LYS 26 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.86 1cfpA7 LEU 27 H 0.18 0.40 0.32 -0.55 8.37 8.72 1cfpA7 LEU 27 HA 0.09 0.11 0.66 -0.75 4.35 4.45 1cfpA7 LEU 27 HB2 0.31 -0.06 0.00 -0.04 1.64 1.85 1cfpA7 LEU 27 HB3 0.08 -0.01 -0.13 -0.04 1.64 1.55 1cfpA7 LEU 27 HG -0.22 -0.04 -0.11 -0.04 1.64 1.23 1cfpA7 LEU 27 HD13 -0.02 0.00 -0.19 -0.04 0.93 0.68 1cfpA7 LEU 27 HD23 -0.15 0.00 -0.23 -0.04 0.89 0.47 1cfpA7 LYS 28 H 0.03 0.07 0.21 -0.55 8.42 8.18 1cfpA7 LYS 28 HA 0.01 0.30 0.99 -0.75 4.32 4.86 1cfpA7 LYS 28 HB2 0.02 -0.06 0.15 -0.04 1.87 1.94 1cfpA7 LYS 28 HB3 0.00 -0.02 0.13 -0.04 1.79 1.86 1cfpA7 LYS 28 HG2 0.00 0.09 0.07 -0.04 1.46 1.58 1cfpA7 LYS 28 HG3 0.02 0.06 -0.38 -0.04 1.46 1.12 1cfpA7 LYS 28 HD2 0.01 0.07 -0.04 -0.04 1.69 1.69 1cfpA7 LYS 28 HD3 0.01 -0.06 0.00 -0.04 1.68 1.59 1cfpA7 LYS 28 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 1cfpA7 LYS 28 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 1cfpA7 LYS 29 H -0.02 0.35 0.20 -0.55 8.42 8.40 1cfpA7 LYS 29 HA -0.07 0.06 0.34 -0.75 4.32 3.90 1cfpA7 LYS 29 HB2 -0.02 -0.01 0.05 -0.04 1.87 1.85 1cfpA7 LYS 29 HB3 -0.04 0.11 0.09 -0.04 1.79 1.91 1cfpA7 LYS 29 HG2 -0.04 0.14 0.06 -0.04 1.46 1.58 1cfpA7 LYS 29 HG3 -0.03 -0.07 0.16 -0.04 1.46 1.48 1cfpA7 LYS 29 HD2 -0.02 -0.04 0.09 -0.04 1.69 1.68 1cfpA7 LYS 29 HD3 -0.02 0.04 0.10 -0.04 1.68 1.76 1cfpA7 LYS 29 HE2 -0.01 0.10 0.21 -0.04 2.99 3.25 1cfpA7 LYS 29 HE3 -0.01 -0.04 0.31 -0.04 2.99 3.20 1cfpA7 SER 30 H -0.00 -0.06 -0.68 -0.55 8.46 7.18 1cfpA7 SER 30 HA 0.01 0.19 0.62 -0.75 4.49 4.56 1cfpA7 SER 30 HB2 0.01 0.07 -0.07 -0.04 3.95 3.92 1cfpA7 SER 30 HB3 0.01 0.09 0.02 -0.04 3.93 4.00 1cfpA7 GLU 31 H 0.02 0.01 0.02 -0.55 8.60 8.11 1cfpA7 GLU 31 HA 0.08 0.13 0.35 -0.75 4.29 4.10 1cfpA7 GLU 31 HB2 0.04 -0.29 0.18 -0.04 2.09 1.99 1cfpA7 GLU 31 HB3 0.13 0.07 0.01 -0.04 1.99 2.16 1cfpA7 GLU 31 HG2 0.03 0.11 0.00 -0.04 2.34 2.45 1cfpA7 GLU 31 HG3 0.03 -0.11 0.11 -0.04 2.34 2.33 1cfpA7 LEU 32 H 0.02 0.53 -0.27 -0.55 8.37 8.10 1cfpA7 LEU 32 HA 0.01 -0.01 0.28 -0.75 4.35 3.87 1cfpA7 LEU 32 HB2 -0.04 0.18 -0.01 -0.04 1.64 1.72 1cfpA7 LEU 32 HB3 -0.07 0.06 -0.07 -0.04 1.64 1.53 1cfpA7 LEU 32 HG 0.01 -0.07 -0.14 -0.04 1.64 1.40 1cfpA7 LEU 32 HD13 -0.24 0.01 -0.16 -0.04 0.93 0.49 1cfpA7 LEU 32 HD23 0.23 -0.01 -0.12 -0.04 0.89 0.95 1cfpA7 LYS 33 H 0.05 0.31 -0.20 -0.55 8.42 8.03 1cfpA7 LYS 33 HA 0.22 -0.00 0.31 -0.75 4.32 4.09 1cfpA7 LYS 33 HB2 0.06 0.14 0.17 -0.04 1.87 2.21 1cfpA7 LYS 33 HB3 0.08 0.06 -0.00 -0.04 1.79 1.88 1cfpA7 LYS 33 HG2 0.12 0.00 0.02 -0.04 1.46 1.56 1cfpA7 LYS 33 HG3 0.08 0.05 -0.00 -0.04 1.46 1.54 1cfpA7 LYS 33 HD2 0.14 -0.02 -0.08 -0.04 1.69 1.69 1cfpA7 LYS 33 HD3 0.23 -0.09 0.02 -0.04 1.68 1.80 1cfpA7 LYS 33 HE2 0.09 0.05 -0.07 -0.04 2.99 3.03 1cfpA7 LYS 33 HE3 0.16 0.01 -0.09 -0.04 2.99 3.03 1cfpA7 GLU 34 H 0.09 0.42 -0.34 -0.55 8.60 8.22 1cfpA7 GLU 34 HA 0.09 0.01 0.25 -0.75 4.29 3.88 1cfpA7 GLU 34 HB2 0.08 0.09 0.11 -0.04 2.09 2.33 1cfpA7 GLU 34 HB3 0.15 0.04 -0.05 -0.04 1.99 2.09 1cfpA7 GLU 34 HG2 -0.00 0.00 -0.02 -0.04 2.34 2.28 1cfpA7 GLU 34 HG3 0.03 -0.01 0.00 -0.04 2.34 2.32 1cfpA7 LEU 35 H 0.15 0.51 -0.61 -0.55 8.37 7.87 1cfpA7 LEU 35 HA 0.30 -0.00 0.44 -0.75 4.35 4.33 1cfpA7 LEU 35 HB2 -0.21 0.07 0.20 -0.04 1.64 1.66 1cfpA7 LEU 35 HB3 -0.02 -0.02 0.09 -0.04 1.64 1.64 1cfpA7 LEU 35 HG -0.93 0.01 0.07 -0.04 1.64 0.74 1cfpA7 LEU 35 HD13 -1.61 -0.03 -0.07 -0.04 0.93 -0.82 1cfpA7 LEU 35 HD23 -0.02 -0.03 -0.09 -0.04 0.89 0.72 1cfpA7 ILE 36 H 0.12 0.50 -0.02 -0.55 8.25 8.30 1cfpA7 ILE 36 HA -0.09 0.02 0.59 -0.75 4.18 3.95 1cfpA7 ILE 36 HB 0.17 0.07 0.00 -0.04 1.89 2.10 1cfpA7 ILE 36 HG12 0.25 0.14 0.06 -0.04 1.49 1.91 1cfpA7 ILE 36 HG13 0.25 -0.03 -0.06 -0.04 1.21 1.33 1cfpA7 ILE 36 HG23 -0.24 -0.02 0.03 -0.04 0.93 0.65 1cfpA7 ILE 36 HD13 0.04 0.01 -0.16 -0.04 0.88 0.73 1cfpA7 ASN 37 H 0.11 0.64 -0.10 -0.55 8.53 8.64 1cfpA7 ASN 37 HA 0.13 0.03 0.24 -0.75 4.76 4.40 1cfpA7 ASN 37 HB2 0.09 0.05 -0.09 -0.04 2.88 2.88 1cfpA7 ASN 37 HB3 0.09 -0.02 0.00 -0.04 2.79 2.82 1cfpA7 ASN 37 HD21 0.09 0.03 -0.10 -0.04 7.03 7.01 1cfpA7 ASN 37 HD22 0.12 0.00 -0.16 -0.04 7.74 7.66 1cfpA7 ASN 38 H 0.08 0.12 -0.84 -0.55 8.53 7.34 1cfpA7 ASN 38 HA 0.04 0.11 0.61 -0.75 4.76 4.76 1cfpA7 ASN 38 HB2 0.16 0.13 0.21 -0.04 2.88 3.34 1cfpA7 ASN 38 HB3 0.09 -0.08 -0.04 -0.04 2.79 2.72 1cfpA7 ASN 38 HD21 -0.13 -0.08 -0.08 -0.04 7.03 6.69 1cfpA7 ASN 38 HD22 -0.18 -0.07 -0.06 -0.04 7.74 7.39 1cfpA7 GLU 39 H 0.03 0.14 -0.13 -0.55 8.60 8.09 1cfpA7 GLU 39 HA 0.03 0.19 0.81 -0.75 4.29 4.57 1cfpA7 GLU 39 HB2 -0.01 -0.02 0.15 -0.04 2.09 2.18 1cfpA7 GLU 39 HB3 0.02 -0.01 0.06 -0.04 1.99 2.02 1cfpA7 GLU 39 HG2 0.06 -0.02 -0.01 -0.04 2.34 2.33 1cfpA7 GLU 39 HG3 0.06 0.01 -0.34 -0.04 2.34 2.02 1cfpA7 LEU 40 H -0.06 0.24 0.09 -0.55 8.37 8.10 1cfpA7 LEU 40 HA -0.01 0.08 0.52 -0.75 4.35 4.19 1cfpA7 LEU 40 HB2 -0.38 0.34 0.32 -0.04 1.64 1.88 1cfpA7 LEU 40 HB3 -0.54 -0.14 0.23 -0.04 1.64 1.15 1cfpA7 LEU 40 HG -0.14 0.01 0.02 -0.04 1.64 1.49 1cfpA7 LEU 40 HD13 -0.28 -0.00 0.08 -0.04 0.93 0.68 1cfpA7 LEU 40 HD23 -0.47 -0.01 0.02 -0.04 0.89 0.39 1cfpA7 SER 41 H 0.06 0.74 -0.39 -0.55 8.46 8.33 1cfpA7 SER 41 HA 0.08 0.16 0.20 -0.75 4.49 4.18 1cfpA7 SER 41 HB2 0.08 -0.05 0.08 -0.04 3.95 4.02 1cfpA7 SER 41 HB3 0.05 -0.01 -0.02 -0.04 3.93 3.91 1cfpA7 HIS 42 H 0.24 0.10 -0.44 -0.55 8.41 7.77 1cfpA7 HIS 42 HA 0.08 0.03 0.31 -0.75 4.63 4.30 1cfpA7 HIS 42 HB2 0.14 -0.01 0.05 -0.04 3.26 3.40 1cfpA7 HIS 42 HB3 0.31 0.05 -0.07 -0.04 3.20 3.44 1cfpA7 HIS 42 HD2 0.05 0.00 0.00 -0.04 6.97 6.98 1cfpA7 HIS 42 HE1 -0.01 0.06 -0.00 -0.04 7.75 7.75 1cfpA7 PHE 43 H 0.51 1.08 -0.31 -0.55 8.34 9.07 1cfpA7 PHE 43 HA 0.06 -0.02 0.48 -0.75 4.62 4.39 1cfpA7 PHE 43 HB2 0.05 0.36 -0.01 -0.04 3.15 3.51 1cfpA7 PHE 43 HB3 0.05 -0.07 -0.15 -0.04 3.06 2.84 1cfpA7 PHE 43 HD2 0.05 -0.07 -0.09 -0.04 7.28 7.13 1cfpA7 PHE 43 HE2 -0.04 -0.02 -0.03 -0.04 7.38 7.25 1cfpA7 PHE 43 HZ -0.04 0.08 -0.06 -0.04 7.32 7.25 1cfpA7 LEU 44 H 0.17 0.70 -0.14 -0.55 8.37 8.56 1cfpA7 LEU 44 HA 0.08 -0.02 0.31 -0.75 4.35 3.97 1cfpA7 LEU 44 HB2 0.07 0.09 0.25 -0.04 1.64 2.01 1cfpA7 LEU 44 HB3 0.03 -0.06 0.01 -0.04 1.64 1.57 1cfpA7 LEU 44 HG 0.03 -0.03 0.07 -0.04 1.64 1.68 1cfpA7 LEU 44 HD13 0.05 -0.00 0.07 -0.04 0.93 1.00 1cfpA7 LEU 44 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.83 1cfpA7 GLU 45 H 0.02 0.23 -0.60 -0.55 8.60 7.70 1cfpA7 GLU 45 HA -0.02 0.11 0.59 -0.75 4.29 4.23 1cfpA7 GLU 45 HB2 -0.08 0.12 0.08 -0.04 2.09 2.16 1cfpA7 GLU 45 HB3 -0.07 -0.17 -0.07 -0.04 1.99 1.64 1cfpA7 GLU 45 HG2 -0.06 -0.03 -0.01 -0.04 2.34 2.20 1cfpA7 GLU 45 HG3 -0.03 0.04 0.02 -0.04 2.34 2.32 1cfpA7 GLU 46 H -0.02 0.13 -0.13 -0.55 8.60 8.03 1cfpA7 GLU 46 HA -0.26 -0.03 0.39 -0.75 4.29 3.63 1cfpA7 GLU 46 HB2 -0.01 0.21 -0.42 -0.04 2.09 1.82 1cfpA7 GLU 46 HB3 -0.04 0.01 0.24 -0.04 1.99 2.15 1cfpA7 GLU 46 HG2 -0.04 -0.03 -0.04 -0.04 2.34 2.19 1cfpA7 GLU 46 HG3 -0.17 -0.08 0.00 -0.04 2.34 2.05 1cfpA7 ILE 47 H -0.05 0.95 0.41 -0.55 8.25 9.01 1cfpA7 ILE 47 HA -0.05 -0.01 0.26 -0.75 4.18 3.62 1cfpA7 ILE 47 HB -0.03 0.12 0.17 -0.04 1.89 2.11 1cfpA7 ILE 47 HG12 -0.03 -0.02 0.05 -0.04 1.49 1.45 1cfpA7 ILE 47 HG13 -0.02 0.01 -0.01 -0.04 1.21 1.15 1cfpA7 ILE 47 HG23 -0.04 -0.00 -0.20 -0.04 0.93 0.65 1cfpA7 ILE 47 HD13 -0.02 -0.01 -0.21 -0.04 0.88 0.59 1cfpA7 LYS 48 H -0.05 0.05 -0.90 -0.55 8.42 6.96 1cfpA7 LYS 48 HA 0.01 -0.01 0.25 -0.75 4.32 3.82 1cfpA7 LYS 48 HB2 0.12 0.07 -0.11 -0.04 1.87 1.91 1cfpA7 LYS 48 HB3 0.29 -0.03 0.01 -0.04 1.79 2.01 1cfpA7 LYS 48 HG2 -0.07 -0.10 -0.11 -0.04 1.46 1.14 1cfpA7 LYS 48 HG3 -0.18 0.19 0.05 -0.04 1.46 1.49 1cfpA7 LYS 48 HD2 -0.17 -0.00 0.02 -0.04 1.69 1.49 1cfpA7 LYS 48 HD3 -0.09 -0.01 -0.02 -0.04 1.68 1.52 1cfpA7 LYS 48 HE2 -0.30 0.02 0.02 -0.04 2.99 2.68 1cfpA7 LYS 48 HE3 -0.58 -0.02 0.00 -0.04 2.99 2.35 1cfpA7 GLU 49 H -0.11 0.82 -0.75 -0.55 8.60 8.02 1cfpA7 GLU 49 HA -0.07 0.11 0.81 -0.75 4.29 4.39 1cfpA7 GLU 49 HB2 -0.17 -0.18 0.07 -0.04 2.09 1.76 1cfpA7 GLU 49 HB3 -0.13 0.09 -0.02 -0.04 1.99 1.89 1cfpA7 GLU 49 HG2 -0.27 0.32 0.01 -0.04 2.34 2.35 1cfpA7 GLU 49 HG3 -0.55 -0.05 -0.04 -0.04 2.34 1.66 1cfpA7 GLN 50 H -0.05 0.26 0.08 -0.55 8.47 8.22 1cfpA7 GLN 50 HA -0.05 0.08 0.39 -0.75 4.36 4.03 1cfpA7 GLN 50 HB2 -0.04 0.02 0.22 -0.04 2.15 2.32 1cfpA7 GLN 50 HB3 -0.03 0.03 0.04 -0.04 2.02 2.02 1cfpA7 GLN 50 HG2 -0.03 0.10 0.08 -0.04 2.40 2.50 1cfpA7 GLN 50 HG3 -0.02 0.02 0.04 -0.04 2.39 2.39 1cfpA7 GLN 50 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.89 1cfpA7 GLN 50 HE22 -0.03 0.03 0.01 -0.04 7.69 7.66 1cfpA7 GLU 51 H -0.04 0.17 0.02 -0.55 8.60 8.19 1cfpA7 GLU 51 HA -0.03 0.04 0.34 -0.75 4.29 3.89 1cfpA7 GLU 51 HB2 -0.04 -0.01 0.14 -0.04 2.09 2.15 1cfpA7 GLU 51 HB3 -0.05 0.05 0.03 -0.04 1.99 1.98 1cfpA7 GLU 51 HG2 -0.03 -0.04 -0.00 -0.04 2.34 2.22 1cfpA7 GLU 51 HG3 -0.03 -0.03 0.06 -0.04 2.34 2.30 1cfpA7 VAL 52 H -0.08 0.08 -0.77 -0.55 8.24 6.92 1cfpA7 VAL 52 HA -0.04 0.07 0.55 -0.75 4.13 3.96 1cfpA7 VAL 52 HB -0.23 0.21 0.09 -0.04 2.12 2.15 1cfpA7 VAL 52 HG13 -0.09 -0.03 0.04 -0.04 0.97 0.85 1cfpA7 VAL 52 HG23 -0.06 -0.04 -0.26 -0.04 0.95 0.54 1cfpA7 VAL 53 H -0.11 0.61 0.11 -0.55 8.24 8.30 1cfpA7 VAL 53 HA -0.06 -0.05 0.35 -0.75 4.13 3.62 1cfpA7 VAL 53 HB -0.06 0.09 0.22 -0.04 2.12 2.33 1cfpA7 VAL 53 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.77 1cfpA7 VAL 53 HG23 -0.12 -0.02 -0.25 -0.04 0.95 0.52 1cfpA7 ASP 54 H -0.03 0.56 -0.47 -0.55 8.40 7.91 1cfpA7 ASP 54 HA 0.00 0.04 0.39 -0.75 4.63 4.30 1cfpA7 ASP 54 HB2 -0.01 -0.06 -0.02 -0.04 2.71 2.58 1cfpA7 ASP 54 HB3 -0.02 0.19 0.11 -0.04 2.70 2.94 1cfpA7 LYS 55 H -0.01 0.39 -0.11 -0.55 8.42 8.14 1cfpA7 LYS 55 HA 0.03 0.03 0.52 -0.75 4.32 4.15 1cfpA7 LYS 55 HB2 -0.01 0.04 0.37 -0.04 1.87 2.23 1cfpA7 LYS 55 HB3 -0.01 0.03 0.07 -0.04 1.79 1.84 1cfpA7 LYS 55 HG2 -0.02 0.08 0.06 -0.04 1.46 1.53 1cfpA7 LYS 55 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.39 1cfpA7 LYS 55 HD2 0.00 -0.06 -0.23 -0.04 1.69 1.36 1cfpA7 LYS 55 HD3 -0.01 0.27 0.14 -0.04 1.68 2.03 1cfpA7 LYS 55 HE2 -0.01 -0.07 -0.01 -0.04 2.99 2.86 1cfpA7 LYS 55 HE3 -0.02 0.05 0.03 -0.04 2.99 3.01 1cfpA7 VAL 56 H 0.03 0.59 0.21 -0.55 8.24 8.52 1cfpA7 VAL 56 HA 0.07 -0.06 0.26 -0.75 4.13 3.65 1cfpA7 VAL 56 HB 0.07 0.14 0.05 -0.04 2.12 2.33 1cfpA7 VAL 56 HG13 0.29 -0.03 -0.12 -0.04 0.97 1.08 1cfpA7 VAL 56 HG23 0.15 -0.04 0.07 -0.04 0.95 1.09 1cfpA7 MET 57 H 0.09 0.38 -0.60 -0.55 8.47 7.80 1cfpA7 MET 57 HA 0.12 -0.04 0.46 -0.75 4.52 4.31 1cfpA7 MET 57 HB2 0.04 0.26 0.11 -0.04 2.15 2.52 1cfpA7 MET 57 HB3 0.04 -0.10 0.05 -0.04 2.03 1.98 1cfpA7 MET 57 HG2 0.08 -0.19 0.01 -0.04 2.63 2.48 1cfpA7 MET 57 HG3 0.03 0.02 0.09 -0.04 2.56 2.66 1cfpA7 MET 57 HE3 0.02 0.00 -0.02 -0.04 2.10 2.07 1cfpA7 GLU 58 H 0.09 0.33 -0.44 -0.55 8.60 8.03 1cfpA7 GLU 58 HA 0.03 -0.00 0.45 -0.75 4.29 4.02 1cfpA7 GLU 58 HB2 0.03 -0.03 0.18 -0.04 2.09 2.23 1cfpA7 GLU 58 HB3 0.05 0.11 0.56 -0.04 1.99 2.67 1cfpA7 GLU 58 HG2 0.03 -0.04 0.01 -0.04 2.34 2.29 1cfpA7 GLU 58 HG3 0.06 -0.07 -0.12 -0.04 2.34 2.17 1cfpA7 THR 59 H 0.17 0.51 -0.06 -0.55 8.28 8.35 1cfpA7 THR 59 HA 0.05 0.05 0.45 -0.75 4.39 4.18 1cfpA7 THR 59 HB 0.56 0.06 0.09 -0.04 4.32 4.99 1cfpA7 THR 59 HG23 0.16 -0.03 -0.10 -0.04 1.22 1.21 1cfpA7 LEU 60 H 0.10 0.47 -0.09 -0.55 8.37 8.31 1cfpA7 LEU 60 HA -0.54 -0.10 0.33 -0.75 4.35 3.29 1cfpA7 LEU 60 HB2 -0.08 0.39 0.22 -0.04 1.64 2.12 1cfpA7 LEU 60 HB3 -0.09 0.07 -0.03 -0.04 1.64 1.55 1cfpA7 LEU 60 HG -1.45 -0.11 -0.01 -0.04 1.64 0.03 1cfpA7 LEU 60 HD13 0.11 -0.01 -0.05 -0.04 0.93 0.95 1cfpA7 LEU 60 HD23 -0.23 -0.01 0.06 -0.04 0.89 0.66 1cfpA7 ASP 61 H -0.02 0.46 -0.55 -0.55 8.40 7.75 1cfpA7 ASP 61 HA -0.03 -0.06 0.32 -0.75 4.63 4.11 1cfpA7 ASP 61 HB2 0.00 0.08 0.18 -0.04 2.71 2.93 1cfpA7 ASP 61 HB3 0.00 0.24 0.19 -0.04 2.70 3.10 1cfpA7 SER 62 H -0.04 0.34 -0.39 -0.55 8.46 7.82 1cfpA7 SER 62 HA -0.02 0.09 0.60 -0.75 4.49 4.40 1cfpA7 SER 62 HB2 -0.02 -0.20 0.01 -0.04 3.95 3.71 1cfpA7 SER 62 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.95 1cfpA7 ASP 63 H -0.10 0.69 0.08 -0.55 8.40 8.53 1cfpA7 ASP 63 HA -0.13 -0.08 0.23 -0.75 4.63 3.89 1cfpA7 ASP 63 HB2 -0.08 -0.17 0.08 -0.04 2.71 2.50 1cfpA7 ASP 63 HB3 -0.16 0.10 0.07 -0.04 2.70 2.67 1cfpA7 GLY 64 H -0.03 0.07 -0.32 -0.55 8.43 7.60 1cfpA7 GLY 64 HA2 -0.01 -0.01 0.21 -0.51 4.01 3.68 1cfpA7 GLY 64 HA3 -0.01 -0.03 0.21 -0.51 4.01 3.67 1cfpA7 ASP 65 H -0.03 0.73 -0.73 -0.55 8.40 7.83 1cfpA7 ASP 65 HA -0.02 0.02 0.34 -0.75 4.63 4.21 1cfpA7 ASP 65 HB2 -0.01 0.01 0.08 -0.04 2.71 2.75 1cfpA7 ASP 65 HB3 -0.01 -0.04 -0.06 -0.04 2.70 2.54 1cfpA7 GLY 66 H -0.02 0.15 -0.01 -0.55 8.43 8.00 1cfpA7 GLY 66 HA2 -0.01 -0.06 0.35 -0.51 4.01 3.77 1cfpA7 GLY 66 HA3 -0.01 0.17 0.94 -0.51 4.01 4.60 1cfpA7 GLU 67 H -0.01 0.24 0.12 -0.55 8.60 8.40 1cfpA7 GLU 67 HA -0.01 0.11 0.91 -0.75 4.29 4.55 1cfpA7 GLU 67 HB2 -0.01 -0.00 0.01 -0.04 2.09 2.05 1cfpA7 GLU 67 HB3 -0.01 -0.00 0.02 -0.04 1.99 1.96 1cfpA7 GLU 67 HG2 -0.01 0.05 0.20 -0.04 2.34 2.54 1cfpA7 GLU 67 HG3 -0.02 -0.06 -0.07 -0.04 2.34 2.15 1cfpA7 CYS 68 H 0.01 0.44 0.22 -0.55 8.50 8.62 1cfpA7 CYS 68 HA 0.02 0.16 0.76 -0.75 4.58 4.76 1cfpA7 CYS 68 HB2 0.05 -0.07 -0.12 -0.04 2.97 2.79 1cfpA7 CYS 68 HB3 0.05 -0.10 -0.11 -0.04 2.97 2.78 1cfpA7 ASP 69 H 0.02 0.22 0.15 -0.55 8.40 8.24 1cfpA7 ASP 69 HA -0.13 0.13 1.01 -0.75 4.63 4.88 1cfpA7 ASP 69 HB2 -0.05 0.00 0.09 -0.04 2.71 2.71 1cfpA7 ASP 69 HB3 -0.25 0.04 0.11 -0.04 2.70 2.56 1cfpA7 PHE 70 H -0.84 0.29 0.15 -0.55 8.34 7.38 1cfpA7 PHE 70 HA -1.04 0.04 0.32 -0.75 4.62 3.19 1cfpA7 PHE 70 HB2 -0.18 -0.05 0.03 -0.04 3.15 2.91 1cfpA7 PHE 70 HB3 -0.23 0.07 0.00 -0.04 3.06 2.86 1cfpA7 PHE 70 HD2 -1.86 -0.05 0.04 -0.04 7.28 5.37 1cfpA7 PHE 70 HE2 -0.38 0.01 -0.03 -0.04 7.38 6.94 1cfpA7 PHE 70 HZ -0.42 0.04 0.02 -0.04 7.32 6.92 1cfpA7 GLN 71 H 0.16 0.11 -0.07 -0.55 8.47 8.12 1cfpA7 GLN 71 HA 0.07 0.01 0.33 -0.75 4.36 4.03 1cfpA7 GLN 71 HB2 0.05 0.03 0.04 -0.04 2.15 2.23 1cfpA7 GLN 71 HB3 0.06 0.01 0.11 -0.04 2.02 2.16 1cfpA7 GLN 71 HG2 0.05 0.03 0.01 -0.04 2.40 2.44 1cfpA7 GLN 71 HG3 0.08 0.09 0.04 -0.04 2.39 2.55 1cfpA7 GLN 71 HE21 0.04 -0.10 0.08 -0.04 6.97 6.95 1cfpA7 GLN 71 HE22 0.04 0.00 -0.03 -0.04 7.69 7.67 1cfpA7 GLU 72 H 0.17 0.93 -0.36 -0.55 8.60 8.81 1cfpA7 GLU 72 HA 0.11 0.03 0.38 -0.75 4.29 4.05 1cfpA7 GLU 72 HB2 0.13 -0.00 -0.13 -0.04 2.09 2.04 1cfpA7 GLU 72 HB3 0.09 0.02 -0.00 -0.04 1.99 2.06 1cfpA7 GLU 72 HG2 0.16 -0.12 -0.61 -0.04 2.34 1.73 1cfpA7 GLU 72 HG3 0.36 0.10 -0.54 -0.04 2.34 2.23 1cfpA7 PHE 73 H 0.45 0.15 -0.17 -0.55 8.34 8.21 1cfpA7 PHE 73 HA 0.06 -0.01 0.26 -0.75 4.62 4.17 1cfpA7 PHE 73 HB2 -0.29 -0.00 0.01 -0.04 3.15 2.83 1cfpA7 PHE 73 HB3 0.41 0.09 0.07 -0.04 3.06 3.59 1cfpA7 PHE 73 HD2 0.24 -0.03 -0.08 -0.04 7.28 7.37 1cfpA7 PHE 73 HE2 0.03 0.00 -0.07 -0.04 7.38 7.31 1cfpA7 PHE 73 HZ -0.00 0.04 -0.06 -0.04 7.32 7.25 1cfpA7 MET 74 H -0.25 0.25 -0.30 -0.55 8.47 7.62 1cfpA7 MET 74 HA -0.74 0.02 0.32 -0.75 4.52 3.36 1cfpA7 MET 74 HB2 -0.15 0.07 0.01 -0.04 2.15 2.04 1cfpA7 MET 74 HB3 -0.22 0.01 -0.00 -0.04 2.03 1.78 1cfpA7 MET 74 HG2 -0.96 -0.00 -0.04 -0.04 2.63 1.59 1cfpA7 MET 74 HG3 -0.31 -0.00 -0.04 -0.04 2.56 2.16 1cfpA7 MET 74 HE3 -0.11 0.01 -0.03 -0.04 2.10 1.92 1cfpA7 ALA 75 H -0.01 0.34 -0.41 -0.55 8.40 7.78 1cfpA7 ALA 75 HA -0.01 0.01 0.45 -0.75 4.34 4.05 1cfpA7 ALA 75 HB3 0.06 0.01 0.24 -0.04 1.41 1.67 1cfpA7 PHE 76 H 0.21 0.39 0.11 -0.55 8.34 8.50 1cfpA7 PHE 76 HA -0.01 0.01 0.33 -0.75 4.62 4.19 1cfpA7 PHE 76 HB2 0.03 -0.02 0.01 -0.04 3.15 3.13 1cfpA7 PHE 76 HB3 0.04 -0.01 -0.01 -0.04 3.06 3.04 1cfpA7 PHE 76 HD2 0.02 -0.02 -0.09 -0.04 7.28 7.15 1cfpA7 PHE 76 HE2 0.04 0.05 -0.02 -0.04 7.38 7.41 1cfpA7 PHE 76 HZ 0.06 0.13 -0.01 -0.04 7.32 7.46 1cfpA7 VAL 77 H 0.11 0.46 -0.17 -0.55 8.24 8.09 1cfpA7 VAL 77 HA -0.22 -0.06 0.31 -0.75 4.13 3.40 1cfpA7 VAL 77 HB 0.13 0.09 0.12 -0.04 2.12 2.42 1cfpA7 VAL 77 HG13 -0.19 -0.04 -0.11 -0.04 0.97 0.60 1cfpA7 VAL 77 HG23 0.06 -0.03 -0.02 -0.04 0.95 0.91 1cfpA7 ALA 78 H -0.09 0.42 -0.63 -0.55 8.40 7.55 1cfpA7 ALA 78 HA -0.02 -0.07 0.45 -0.75 4.34 3.94 1cfpA7 ALA 78 HB3 -0.03 0.09 0.20 -0.04 1.41 1.62 1cfpA7 MET 79 H -0.15 0.49 0.05 -0.55 8.47 8.31 1cfpA7 MET 79 HA -0.22 0.00 0.33 -0.75 4.52 3.89 1cfpA7 MET 79 HB2 -0.02 -0.04 0.06 -0.04 2.15 2.12 1cfpA7 MET 79 HB3 -0.18 0.03 0.12 -0.04 2.03 1.96 1cfpA7 MET 79 HG2 0.10 -0.08 -0.08 -0.04 2.63 2.52 1cfpA7 MET 79 HG3 -0.06 0.01 -0.07 -0.04 2.56 2.40 1cfpA7 MET 79 HE3 -0.11 0.01 -0.03 -0.04 2.10 1.93 1cfpA7 ILE 80 H -0.40 0.72 -0.30 -0.55 8.25 7.72 1cfpA7 ILE 80 HA -0.11 -0.05 0.39 -0.75 4.18 3.65 1cfpA7 ILE 80 HB -0.29 0.24 0.29 -0.04 1.89 2.08 1cfpA7 ILE 80 HG12 -1.05 0.26 -0.23 -0.04 1.49 0.43 1cfpA7 ILE 80 HG13 -0.57 -0.08 -0.09 -0.04 1.21 0.43 1cfpA7 ILE 80 HG23 -0.34 -0.02 -0.06 -0.04 0.93 0.47 1cfpA7 ILE 80 HD13 -0.57 -0.02 -0.04 -0.04 0.88 0.21 1cfpA7 THR 81 H -0.14 0.57 0.11 -0.55 8.28 8.26 1cfpA7 THR 81 HA 0.09 -0.06 0.42 -0.75 4.39 4.09 1cfpA7 THR 81 HB 0.30 0.10 0.15 -0.04 4.32 4.83 1cfpA7 THR 81 HG23 0.49 -0.01 -0.01 -0.04 1.22 1.65 1cfpA7 THR 82 H -0.49 0.65 -0.30 -0.55 8.28 7.60 1cfpA7 THR 82 HA -0.70 -0.01 0.37 -0.75 4.39 3.29 1cfpA7 THR 82 HB -0.47 -0.06 -0.01 -0.04 4.32 3.74 1cfpA7 THR 82 HG23 -2.01 -0.09 -0.04 -0.04 1.22 -0.97 1cfpA7 ALA 83 H -0.09 0.37 -0.68 -0.55 8.40 7.44 1cfpA7 ALA 83 HA -0.04 0.01 0.48 -0.75 4.34 4.03 1cfpA7 ALA 83 HB3 0.00 -0.01 0.23 -0.04 1.41 1.59 1cfpA7 CYS 84 H 0.10 0.20 0.03 -0.55 8.50 8.29 1cfpA7 CYS 84 HA -0.06 -0.11 0.32 -0.75 4.58 3.98 1cfpA7 CYS 84 HB2 0.16 0.21 0.24 -0.04 2.97 3.53 1cfpA7 CYS 84 HB3 -0.09 -0.06 0.10 -0.04 2.97 2.88 1cfpA7 HIS 85 H 0.35 0.13 -0.01 -0.55 8.41 8.33 1cfpA7 HIS 85 HA 0.04 0.27 0.33 -0.75 4.63 4.51 1cfpA7 HIS 85 HB2 0.04 -0.08 0.18 -0.04 3.26 3.36 1cfpA7 HIS 85 HB3 0.02 0.26 -0.13 -0.04 3.20 3.31 1cfpA7 HIS 85 HD2 0.02 0.03 -0.02 -0.04 6.97 6.95 1cfpA7 HIS 85 HE1 0.04 -0.04 -0.06 -0.04 7.75 7.65 1cfpA7 GLU 86 H -0.21 0.15 0.07 -0.55 8.60 8.06 1cfpA7 GLU 86 HA -0.13 0.13 0.34 -0.75 4.29 3.88 1cfpA7 GLU 86 HB2 0.11 -0.05 -0.54 -0.04 2.09 1.56 1cfpA7 GLU 86 HB3 0.37 0.03 0.20 -0.04 1.99 2.55 1cfpA7 GLU 86 HG2 0.14 -0.04 0.08 -0.04 2.34 2.48 1cfpA7 GLU 86 HG3 -0.02 0.03 0.14 -0.04 2.34 2.44 1cfpA7 PHE 87 H 0.31 0.14 0.12 -0.55 8.34 8.36 1cfpA7 PHE 87 HA -0.03 -0.02 0.28 -0.75 4.62 4.10 1cfpA7 PHE 87 HB2 -0.10 -0.00 0.06 -0.04 3.15 3.07 1cfpA7 PHE 87 HB3 -0.12 0.00 0.14 -0.04 3.06 3.04 1cfpA7 PHE 87 HD2 -0.19 -0.06 -0.06 -0.04 7.28 6.92 1cfpA7 PHE 87 HE2 -0.65 0.03 -0.07 -0.04 7.38 6.66 1cfpA7 PHE 87 HZ -3.92 0.01 -0.06 -0.04 7.32 3.31 1cfpA7 PHE 88 H -0.94 0.04 -0.92 -0.55 8.34 5.96 1cfpA7 PHE 88 HA -1.11 -0.11 0.33 -0.75 4.62 2.98 1cfpA7 PHE 88 HB2 -0.41 0.31 0.10 -0.04 3.15 3.11 1cfpA7 PHE 88 HB3 -0.29 0.12 0.22 -0.04 3.06 3.07 1cfpA7 PHE 88 HD2 -0.20 0.09 -0.20 -0.04 7.28 6.92 1cfpA7 PHE 88 HE2 0.17 -0.05 -0.05 -0.04 7.38 7.42 1cfpA7 PHE 88 HZ 0.19 -0.04 0.00 -0.04 7.32 7.42 1cfpA7 GLU 89 H -0.13 0.31 0.40 -0.55 8.60 8.63 1cfpA7 GLU 89 HA -0.00 -0.13 0.43 -0.75 4.29 3.83 1cfpA7 GLU 89 HB2 -0.04 -0.05 -0.58 -0.04 2.09 1.38 1cfpA7 GLU 89 HB3 0.01 0.16 0.25 -0.04 1.99 2.37 1cfpA7 GLU 89 HG2 0.01 -0.09 0.06 -0.04 2.34 2.28 1cfpA7 GLU 89 HG3 -0.01 -0.00 -0.02 -0.04 2.34 2.27 1cfpA7 HIS 90 H 0.02 0.08 0.09 -0.55 8.41 8.06 1cfpA7 HIS 90 HA -0.00 -0.03 0.28 -0.75 4.63 4.13 1cfpA7 HIS 90 HB2 -0.00 -0.06 -0.37 -0.04 3.26 2.78 1cfpA7 HIS 90 HB3 0.01 0.16 0.03 -0.04 3.20 3.36 1cfpA7 HIS 90 HD2 0.01 0.00 0.11 -0.04 6.97 7.05 1cfpA7 HIS 90 HE1 0.00 -0.02 0.01 -0.04 7.75 7.70 1cfpA7 GLU 91 H 0.01 -0.01 -1.06 -0.55 8.60 6.99 1cfpA7 GLU 91 HA 0.02 -0.11 -0.90 -0.75 4.29 2.54 1cfpA7 GLU 91 HB2 0.01 -0.06 -0.31 -0.04 2.09 1.69 1cfpA7 GLU 91 HB3 0.03 0.15 -0.24 -0.04 1.99 1.89 1cfpA7 GLU 91 HG2 0.03 -0.13 -0.17 -0.04 2.34 2.03 1cfpA7 GLU 91 HG3 0.04 -0.03 -0.06 -0.04 2.34 2.25