============================================================================= 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 -2.440 9.355 -5.753 -99.200 -91.000 HIS 16 0.900 -3.787 15.080 2.781 -99.200 -91.000 TYR 18 0.840 4.417 12.366 -3.827 -99.200 -91.000 HIS 26 0.900 -7.958 13.933 -3.890 -99.200 -91.000 HIS 43 0.900 18.714 0.402 -3.026 -99.200 -91.000 PHE 44 1.000 14.140 4.597 -10.520 -99.200 -91.000 PHE 71 1.000 -6.121 8.774 -6.031 -99.200 -91.000 PHE 74 1.000 1.452 7.599 -5.254 -99.200 -91.000 PHE 77 1.000 7.537 5.460 -13.247 -99.200 -91.000 HIS 86 0.900 16.874 -11.697 -9.976 -99.200 -91.000 PHE 88 1.000 10.454 -8.032 -5.233 -99.200 -91.000 PHE 89 1.000 7.127 -5.168 -6.809 -99.200 -91.000 HIS 91 0.900 6.658 -9.284 -18.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfpA8 MET 0 HA -0.01 0.05 0.23 -0.75 4.52 4.03 1cfpA8 MET 0 HB2 -0.01 0.04 0.08 -0.04 2.15 2.23 1cfpA8 MET 0 HB3 -0.01 -0.07 0.06 -0.04 2.03 1.98 1cfpA8 MET 0 HG2 -0.00 -0.00 0.03 -0.04 2.63 2.61 1cfpA8 MET 0 HG3 -0.01 0.04 0.02 -0.04 2.56 2.58 1cfpA8 MET 0 HE3 -0.00 -0.00 -0.16 -0.04 2.10 1.89 1cfpA8 SER 1 H -0.01 0.25 0.12 -0.55 8.46 8.28 1cfpA8 SER 1 HA -0.00 0.14 0.67 -0.75 4.49 4.54 1cfpA8 SER 1 HB2 -0.00 -0.10 0.13 -0.04 3.95 3.93 1cfpA8 SER 1 HB3 -0.01 0.08 0.10 -0.04 3.93 4.06 1cfpA8 GLU 2 H -0.01 0.28 -0.24 -0.55 8.60 8.08 1cfpA8 GLU 2 HA -0.00 0.03 0.24 -0.75 4.29 3.80 1cfpA8 GLU 2 HB2 -0.01 0.04 -0.07 -0.04 2.09 2.01 1cfpA8 GLU 2 HB3 -0.02 0.04 -0.02 -0.04 1.99 1.95 1cfpA8 GLU 2 HG2 -0.01 -0.10 0.06 -0.04 2.34 2.24 1cfpA8 GLU 2 HG3 -0.02 0.14 0.01 -0.04 2.34 2.43 1cfpA8 LEU 3 H 0.01 0.12 -0.84 -0.55 8.37 7.11 1cfpA8 LEU 3 HA 0.03 0.09 0.38 -0.75 4.35 4.10 1cfpA8 LEU 3 HB2 0.03 0.02 0.01 -0.04 1.64 1.66 1cfpA8 LEU 3 HB3 0.02 0.04 0.04 -0.04 1.64 1.71 1cfpA8 LEU 3 HG 0.01 -0.17 0.06 -0.04 1.64 1.50 1cfpA8 LEU 3 HD13 0.01 0.03 -0.03 -0.04 0.93 0.89 1cfpA8 LEU 3 HD23 0.01 0.02 0.09 -0.04 0.89 0.97 1cfpA8 GLU 4 H 0.00 0.26 0.07 -0.55 8.60 8.38 1cfpA8 GLU 4 HA 0.00 0.11 0.61 -0.75 4.29 4.26 1cfpA8 GLU 4 HB2 -0.00 0.03 0.26 -0.04 2.09 2.33 1cfpA8 GLU 4 HB3 -0.01 0.01 0.04 -0.04 1.99 1.99 1cfpA8 GLU 4 HG2 -0.00 0.00 0.01 -0.04 2.34 2.31 1cfpA8 GLU 4 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 1cfpA8 LYS 5 H -0.00 0.40 0.07 -0.55 8.42 8.33 1cfpA8 LYS 5 HA -0.00 0.01 0.30 -0.75 4.32 3.87 1cfpA8 LYS 5 HB2 0.00 0.03 -0.16 -0.04 1.87 1.70 1cfpA8 LYS 5 HB3 -0.00 0.03 -0.02 -0.04 1.79 1.76 1cfpA8 LYS 5 HG2 -0.00 -0.07 0.08 -0.04 1.46 1.43 1cfpA8 LYS 5 HG3 -0.00 -0.08 -0.12 -0.04 1.46 1.22 1cfpA8 LYS 5 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1cfpA8 LYS 5 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 1cfpA8 LYS 5 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1cfpA8 LYS 5 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.92 1cfpA8 ALA 6 H 0.01 0.18 -1.12 -0.55 8.40 6.92 1cfpA8 ALA 6 HA 0.02 -0.01 0.37 -0.75 4.34 3.96 1cfpA8 ALA 6 HB3 0.03 0.07 0.10 -0.04 1.41 1.58 1cfpA8 VAL 7 H 0.01 0.53 -0.10 -0.55 8.24 8.14 1cfpA8 VAL 7 HA 0.01 -0.03 0.42 -0.75 4.13 3.78 1cfpA8 VAL 7 HB -0.01 0.24 0.34 -0.04 2.12 2.65 1cfpA8 VAL 7 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.76 1cfpA8 VAL 7 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.94 1cfpA8 VAL 8 H -0.01 0.37 -0.12 -0.55 8.24 7.93 1cfpA8 VAL 8 HA -0.02 -0.02 0.27 -0.75 4.13 3.61 1cfpA8 VAL 8 HB -0.00 0.21 0.12 -0.04 2.12 2.40 1cfpA8 VAL 8 HG13 -0.00 -0.01 -0.05 -0.04 0.97 0.87 1cfpA8 VAL 8 HG23 -0.02 -0.01 -0.01 -0.04 0.95 0.87 1cfpA8 ALA 9 H 0.01 0.30 -0.94 -0.55 8.40 7.22 1cfpA8 ALA 9 HA 0.04 0.03 0.55 -0.75 4.34 4.20 1cfpA8 ALA 9 HB3 0.04 0.05 0.15 -0.04 1.41 1.61 1cfpA8 LEU 10 H 0.04 0.73 0.25 -0.55 8.37 8.84 1cfpA8 LEU 10 HA 0.06 -0.01 0.38 -0.75 4.35 4.02 1cfpA8 LEU 10 HB2 -0.01 0.06 0.17 -0.04 1.64 1.82 1cfpA8 LEU 10 HB3 -0.17 -0.09 0.00 -0.04 1.64 1.34 1cfpA8 LEU 10 HG 0.11 -0.00 0.11 -0.04 1.64 1.81 1cfpA8 LEU 10 HD13 0.08 -0.01 -0.18 -0.04 0.93 0.78 1cfpA8 LEU 10 HD23 0.35 -0.01 -0.05 -0.04 0.89 1.13 1cfpA8 ILE 11 H 0.00 0.78 -0.45 -0.55 8.25 8.03 1cfpA8 ILE 11 HA 0.14 -0.07 0.38 -0.75 4.18 3.88 1cfpA8 ILE 11 HB -0.03 -0.06 0.01 -0.04 1.89 1.77 1cfpA8 ILE 11 HG12 -0.02 -0.15 0.04 -0.04 1.49 1.33 1cfpA8 ILE 11 HG13 0.02 0.13 -0.01 -0.04 1.21 1.32 1cfpA8 ILE 11 HG23 -0.06 -0.07 -0.22 -0.04 0.93 0.54 1cfpA8 ILE 11 HD13 -0.01 -0.04 -0.15 -0.04 0.88 0.64 1cfpA8 ASP 12 H 0.06 0.54 -0.26 -0.55 8.40 8.19 1cfpA8 ASP 12 HA 0.13 0.00 0.41 -0.75 4.63 4.41 1cfpA8 ASP 12 HB2 0.06 0.19 0.35 -0.04 2.71 3.27 1cfpA8 ASP 12 HB3 0.10 -0.05 0.06 -0.04 2.70 2.78 1cfpA8 VAL 13 H 0.10 0.39 -0.25 -0.55 8.24 7.93 1cfpA8 VAL 13 HA 0.23 0.01 0.38 -0.75 4.13 4.00 1cfpA8 VAL 13 HB 0.02 0.20 0.21 -0.04 2.12 2.51 1cfpA8 VAL 13 HG13 -0.26 -0.02 -0.02 -0.04 0.97 0.63 1cfpA8 VAL 13 HG23 0.12 -0.02 0.01 -0.04 0.95 1.03 1cfpA8 PHE 14 H 0.08 0.57 -0.07 -0.55 8.34 8.37 1cfpA8 PHE 14 HA 0.13 -0.14 0.27 -0.75 4.62 4.12 1cfpA8 PHE 14 HB2 0.06 0.09 0.17 -0.04 3.15 3.43 1cfpA8 PHE 14 HB3 0.23 0.05 -0.07 -0.04 3.06 3.23 1cfpA8 PHE 14 HD2 -0.55 0.10 -0.12 -0.04 7.28 6.67 1cfpA8 PHE 14 HE2 -0.65 0.00 -0.16 -0.04 7.38 6.53 1cfpA8 PHE 14 HZ -0.11 -0.02 -0.74 -0.04 7.32 6.40 1cfpA8 HIS 15 H 0.37 0.56 -0.28 -0.55 8.41 8.51 1cfpA8 HIS 15 HA 0.26 -0.03 0.28 -0.75 4.63 4.40 1cfpA8 HIS 15 HB2 0.14 -0.07 0.12 -0.04 3.26 3.41 1cfpA8 HIS 15 HB3 0.14 0.34 0.18 -0.04 3.20 3.81 1cfpA8 HIS 15 HD2 0.08 -0.01 -0.04 -0.04 6.97 6.95 1cfpA8 HIS 15 HE1 0.07 -0.03 0.01 -0.04 7.75 7.76 1cfpA8 GLN 16 H 0.19 0.36 -0.40 -0.55 8.47 8.08 1cfpA8 GLN 16 HA -0.16 0.12 0.47 -0.75 4.36 4.03 1cfpA8 GLN 16 HB2 0.21 -0.02 0.27 -0.04 2.15 2.56 1cfpA8 GLN 16 HB3 0.02 -0.05 0.04 -0.04 2.02 1.99 1cfpA8 GLN 16 HG2 -0.01 -0.01 -0.03 -0.04 2.40 2.31 1cfpA8 GLN 16 HG3 0.12 0.04 -0.02 -0.04 2.39 2.49 1cfpA8 GLN 16 HE21 0.10 -0.04 -0.02 -0.04 6.97 6.97 1cfpA8 GLN 16 HE22 0.08 -0.00 -0.01 -0.04 7.69 7.71 1cfpA8 TYR 17 H 0.39 0.45 0.17 -0.55 8.29 8.76 1cfpA8 TYR 17 HA -0.04 -0.03 0.34 -0.75 4.56 4.08 1cfpA8 TYR 17 HB2 -0.03 0.10 -0.20 -0.04 3.06 2.88 1cfpA8 TYR 17 HB3 -0.15 -0.05 -0.11 -0.04 2.98 2.63 1cfpA8 TYR 17 HD2 -0.06 0.01 0.02 -0.04 7.15 7.08 1cfpA8 TYR 17 HE2 -0.06 0.03 0.06 -0.04 6.85 6.83 1cfpA8 SER 18 H 0.14 0.29 -0.08 -0.55 8.46 8.26 1cfpA8 SER 18 HA 0.06 0.10 0.47 -0.75 4.49 4.37 1cfpA8 SER 18 HB2 0.24 -0.43 0.00 -0.04 3.95 3.72 1cfpA8 SER 18 HB3 0.28 -0.17 -0.01 -0.04 3.93 3.98 1cfpA8 GLY 19 H 0.04 0.51 -0.77 -0.55 8.43 7.66 1cfpA8 GLY 19 HA2 -0.03 0.22 0.87 -0.51 4.01 4.57 1cfpA8 GLY 19 HA3 -0.02 0.06 0.46 -0.51 4.01 4.00 1cfpA8 ARG 20 H -0.05 0.24 -0.00 -0.55 8.46 8.09 1cfpA8 ARG 20 HA -0.07 0.17 0.91 -0.75 4.34 4.60 1cfpA8 ARG 20 HB2 -0.09 -0.09 0.15 -0.04 1.90 1.82 1cfpA8 ARG 20 HB3 -0.09 -0.04 -0.09 -0.04 1.80 1.54 1cfpA8 ARG 20 HG2 -0.11 0.33 0.09 -0.04 1.67 1.94 1cfpA8 ARG 20 HG3 -0.13 -0.10 -0.04 -0.04 1.67 1.36 1cfpA8 ARG 20 HD2 -0.24 -0.10 -0.38 -0.04 3.22 2.46 1cfpA8 ARG 20 HD3 -0.49 -0.07 -0.03 -0.04 3.22 2.59 1cfpA8 GLU 21 H -0.04 0.16 -0.35 -0.55 8.60 7.82 1cfpA8 GLU 21 HA -0.04 0.10 0.48 -0.75 4.29 4.08 1cfpA8 GLU 21 HB2 -0.06 0.21 0.01 -0.04 2.09 2.20 1cfpA8 GLU 21 HB3 -0.05 -0.07 -0.06 -0.04 1.99 1.77 1cfpA8 GLU 21 HG2 -0.03 -0.12 0.01 -0.04 2.34 2.16 1cfpA8 GLU 21 HG3 -0.03 0.07 -0.15 -0.04 2.34 2.19 1cfpA8 GLY 22 H -0.03 0.12 0.07 -0.55 8.43 8.04 1cfpA8 GLY 22 HA2 -0.02 0.21 0.66 -0.51 4.01 4.35 1cfpA8 GLY 22 HA3 -0.02 -0.01 0.34 -0.51 4.01 3.81 1cfpA8 ASP 23 H -0.02 0.12 0.05 -0.55 8.40 8.00 1cfpA8 ASP 23 HA -0.01 0.13 0.91 -0.75 4.63 4.90 1cfpA8 ASP 23 HB2 -0.00 0.08 0.02 -0.04 2.71 2.76 1cfpA8 ASP 23 HB3 0.01 -0.07 0.01 -0.04 2.70 2.62 1cfpA8 LYS 24 H -0.02 -0.01 0.13 -0.55 8.42 7.97 1cfpA8 LYS 24 HA -0.18 0.18 0.71 -0.75 4.32 4.28 1cfpA8 LYS 24 HB2 -0.03 -0.08 0.22 -0.04 1.87 1.95 1cfpA8 LYS 24 HB3 -0.15 0.01 0.12 -0.04 1.79 1.74 1cfpA8 LYS 24 HG2 -0.04 -0.02 0.03 -0.04 1.46 1.39 1cfpA8 LYS 24 HG3 -0.10 0.08 0.02 -0.04 1.46 1.41 1cfpA8 LYS 24 HD2 -0.04 -0.02 -0.27 -0.04 1.69 1.32 1cfpA8 LYS 24 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 1cfpA8 LYS 24 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1cfpA8 LYS 24 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.90 1cfpA8 HIS 25 H 0.06 0.03 0.07 -0.55 8.41 8.03 1cfpA8 HIS 25 HA 0.19 0.30 0.79 -0.75 4.63 5.16 1cfpA8 HIS 25 HB2 0.21 -0.05 0.11 -0.04 3.26 3.49 1cfpA8 HIS 25 HB3 0.48 -0.08 0.19 -0.04 3.20 3.75 1cfpA8 HIS 25 HD2 0.12 -0.05 -0.05 -0.04 6.97 6.95 1cfpA8 HIS 25 HE1 0.19 0.03 -0.05 -0.04 7.75 7.87 1cfpA8 LYS 26 H 0.12 0.37 -0.05 -0.55 8.42 8.31 1cfpA8 LYS 26 HA 0.11 0.07 0.61 -0.75 4.32 4.36 1cfpA8 LYS 26 HB2 0.06 -0.06 -0.09 -0.04 1.87 1.75 1cfpA8 LYS 26 HB3 0.06 0.00 -0.01 -0.04 1.79 1.80 1cfpA8 LYS 26 HG2 0.07 0.00 -0.07 -0.04 1.46 1.42 1cfpA8 LYS 26 HG3 0.06 0.17 0.12 -0.04 1.46 1.77 1cfpA8 LYS 26 HD2 0.10 -0.27 -0.36 -0.04 1.69 1.12 1cfpA8 LYS 26 HD3 0.08 0.05 -0.09 -0.04 1.68 1.68 1cfpA8 LYS 26 HE2 0.19 -0.02 0.03 -0.04 2.99 3.15 1cfpA8 LYS 26 HE3 0.29 -0.07 0.01 -0.04 2.99 3.17 1cfpA8 LEU 27 H 0.06 0.20 0.08 -0.55 8.37 8.17 1cfpA8 LEU 27 HA 0.01 0.22 0.75 -0.75 4.35 4.57 1cfpA8 LEU 27 HB2 0.01 0.23 -0.01 -0.04 1.64 1.83 1cfpA8 LEU 27 HB3 -0.02 -0.13 0.00 -0.04 1.64 1.45 1cfpA8 LEU 27 HG -0.01 0.33 -0.53 -0.04 1.64 1.38 1cfpA8 LEU 27 HD13 -0.33 -0.01 -0.22 -0.04 0.93 0.34 1cfpA8 LEU 27 HD23 0.10 -0.03 -0.16 -0.04 0.89 0.77 1cfpA8 LYS 28 H -0.02 0.13 0.19 -0.55 8.42 8.17 1cfpA8 LYS 28 HA -0.02 0.26 0.88 -0.75 4.32 4.68 1cfpA8 LYS 28 HB2 -0.02 0.13 -0.10 -0.04 1.87 1.84 1cfpA8 LYS 28 HB3 -0.03 -0.18 0.09 -0.04 1.79 1.63 1cfpA8 LYS 28 HG2 -0.03 -0.09 0.08 -0.04 1.46 1.37 1cfpA8 LYS 28 HG3 -0.02 0.10 0.13 -0.04 1.46 1.63 1cfpA8 LYS 28 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1cfpA8 LYS 28 HD3 -0.02 0.05 0.03 -0.04 1.68 1.70 1cfpA8 LYS 28 HE2 -0.01 0.08 0.04 -0.04 2.99 3.06 1cfpA8 LYS 28 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1cfpA8 LYS 29 H -0.05 0.25 0.13 -0.55 8.42 8.20 1cfpA8 LYS 29 HA -0.15 0.10 0.32 -0.75 4.32 3.82 1cfpA8 LYS 29 HB2 -0.06 -0.04 0.08 -0.04 1.87 1.82 1cfpA8 LYS 29 HB3 -0.09 0.07 0.02 -0.04 1.79 1.76 1cfpA8 LYS 29 HG2 -0.10 0.27 0.04 -0.04 1.46 1.62 1cfpA8 LYS 29 HG3 -0.07 -0.14 0.11 -0.04 1.46 1.32 1cfpA8 LYS 29 HD2 -0.04 0.00 0.06 -0.04 1.69 1.67 1cfpA8 LYS 29 HD3 -0.04 -0.06 0.05 -0.04 1.68 1.59 1cfpA8 LYS 29 HE2 -0.06 -0.03 -0.05 -0.04 2.99 2.82 1cfpA8 LYS 29 HE3 -0.03 0.13 0.05 -0.04 2.99 3.09 1cfpA8 SER 30 H -0.05 -0.05 -0.74 -0.55 8.46 7.07 1cfpA8 SER 30 HA -0.04 0.14 0.52 -0.75 4.49 4.36 1cfpA8 SER 30 HB2 -0.03 -0.06 0.07 -0.04 3.95 3.88 1cfpA8 SER 30 HB3 -0.04 0.06 -0.02 -0.04 3.93 3.89 1cfpA8 GLU 31 H -0.04 0.02 0.07 -0.55 8.60 8.11 1cfpA8 GLU 31 HA -0.04 0.11 0.42 -0.75 4.29 4.02 1cfpA8 GLU 31 HB2 -0.01 -0.20 0.15 -0.04 2.09 1.99 1cfpA8 GLU 31 HB3 -0.02 0.12 0.09 -0.04 1.99 2.14 1cfpA8 GLU 31 HG2 -0.05 0.02 0.05 -0.04 2.34 2.31 1cfpA8 GLU 31 HG3 -0.03 -0.14 0.15 -0.04 2.34 2.28 1cfpA8 LEU 32 H -0.07 0.60 -0.31 -0.55 8.37 8.05 1cfpA8 LEU 32 HA -0.15 0.04 0.32 -0.75 4.35 3.80 1cfpA8 LEU 32 HB2 -0.13 -0.01 -0.16 -0.04 1.64 1.29 1cfpA8 LEU 32 HB3 -0.25 0.05 0.01 -0.04 1.64 1.41 1cfpA8 LEU 32 HG -0.24 -0.00 -0.18 -0.04 1.64 1.18 1cfpA8 LEU 32 HD13 -0.16 -0.01 -0.10 -0.04 0.93 0.62 1cfpA8 LEU 32 HD23 -0.26 -0.00 -0.16 -0.04 0.89 0.42 1cfpA8 LYS 33 H -0.11 0.41 -0.13 -0.55 8.42 8.05 1cfpA8 LYS 33 HA 0.14 -0.02 0.31 -0.75 4.32 4.00 1cfpA8 LYS 33 HB2 -0.04 0.21 0.22 -0.04 1.87 2.23 1cfpA8 LYS 33 HB3 0.03 0.03 0.09 -0.04 1.79 1.90 1cfpA8 LYS 33 HG2 0.15 -0.01 0.03 -0.04 1.46 1.60 1cfpA8 LYS 33 HG3 0.08 0.03 0.01 -0.04 1.46 1.53 1cfpA8 LYS 33 HD2 0.14 0.04 -0.13 -0.04 1.69 1.70 1cfpA8 LYS 33 HD3 0.24 -0.17 0.09 -0.04 1.68 1.80 1cfpA8 LYS 33 HE2 0.54 -0.03 -0.06 -0.04 2.99 3.40 1cfpA8 LYS 33 HE3 0.52 0.00 -0.04 -0.04 2.99 3.43 1cfpA8 GLU 34 H 0.02 0.43 -0.31 -0.55 8.60 8.19 1cfpA8 GLU 34 HA 0.06 -0.01 0.28 -0.75 4.29 3.86 1cfpA8 GLU 34 HB2 0.00 0.13 0.14 -0.04 2.09 2.32 1cfpA8 GLU 34 HB3 0.07 0.08 0.10 -0.04 1.99 2.20 1cfpA8 GLU 34 HG2 -0.08 0.01 -0.01 -0.04 2.34 2.21 1cfpA8 GLU 34 HG3 0.02 -0.03 -0.04 -0.04 2.34 2.25 1cfpA8 LEU 35 H 0.16 0.53 -0.17 -0.55 8.37 8.34 1cfpA8 LEU 35 HA 0.09 -0.05 0.34 -0.75 4.35 3.97 1cfpA8 LEU 35 HB2 -0.14 0.15 0.27 -0.04 1.64 1.88 1cfpA8 LEU 35 HB3 -0.30 0.00 0.08 -0.04 1.64 1.38 1cfpA8 LEU 35 HG -1.06 -0.03 0.08 -0.04 1.64 0.59 1cfpA8 LEU 35 HD13 -1.65 -0.01 -0.05 -0.04 0.93 -0.81 1cfpA8 LEU 35 HD23 -1.16 -0.01 -0.07 -0.04 0.89 -0.39 1cfpA8 ILE 36 H 0.04 0.48 -0.36 -0.55 8.25 7.86 1cfpA8 ILE 36 HA -0.05 0.02 0.66 -0.75 4.18 4.05 1cfpA8 ILE 36 HB 0.16 0.14 0.18 -0.04 1.89 2.33 1cfpA8 ILE 36 HG12 -0.15 -0.03 -0.11 -0.04 1.49 1.15 1cfpA8 ILE 36 HG13 -0.18 -0.01 0.04 -0.04 1.21 1.02 1cfpA8 ILE 36 HG23 -0.30 -0.04 -0.14 -0.04 0.93 0.41 1cfpA8 ILE 36 HD13 0.00 0.06 -0.15 -0.04 0.88 0.75 1cfpA8 ASN 37 H 0.18 0.72 0.16 -0.55 8.53 9.05 1cfpA8 ASN 37 HA 0.28 -0.02 0.20 -0.75 4.76 4.47 1cfpA8 ASN 37 HB2 0.20 -0.04 0.01 -0.04 2.88 3.01 1cfpA8 ASN 37 HB3 0.12 0.04 -0.04 -0.04 2.79 2.87 1cfpA8 ASN 37 HD21 0.03 -0.01 -0.08 -0.04 7.03 6.93 1cfpA8 ASN 37 HD22 0.05 -0.04 -0.11 -0.04 7.74 7.60 1cfpA8 ASN 38 H 0.10 0.75 -0.50 -0.55 8.53 8.33 1cfpA8 ASN 38 HA 0.07 0.02 0.41 -0.75 4.76 4.50 1cfpA8 ASN 38 HB2 0.11 0.27 -0.05 -0.04 2.88 3.17 1cfpA8 ASN 38 HB3 0.10 -0.01 -0.08 -0.04 2.79 2.76 1cfpA8 ASN 38 HD21 0.06 -0.03 -0.12 -0.04 7.03 6.90 1cfpA8 ASN 38 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.65 1cfpA8 GLU 39 H 0.07 0.30 -0.12 -0.55 8.60 8.29 1cfpA8 GLU 39 HA 0.06 0.15 0.84 -0.75 4.29 4.58 1cfpA8 GLU 39 HB2 0.03 0.14 0.22 -0.04 2.09 2.44 1cfpA8 GLU 39 HB3 0.03 -0.06 0.04 -0.04 1.99 1.96 1cfpA8 GLU 39 HG2 0.04 -0.03 0.01 -0.04 2.34 2.32 1cfpA8 GLU 39 HG3 0.05 0.00 0.01 -0.04 2.34 2.36 1cfpA8 LEU 40 H 0.07 0.93 0.21 -0.55 8.37 9.04 1cfpA8 LEU 40 HA 0.10 0.03 0.48 -0.75 4.35 4.20 1cfpA8 LEU 40 HB2 0.14 0.18 -0.16 -0.04 1.64 1.76 1cfpA8 LEU 40 HB3 0.13 -0.19 0.10 -0.04 1.64 1.64 1cfpA8 LEU 40 HG -0.07 0.10 0.18 -0.04 1.64 1.81 1cfpA8 LEU 40 HD13 -0.52 -0.02 0.01 -0.04 0.93 0.36 1cfpA8 LEU 40 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.79 1cfpA8 SER 41 H 0.13 0.62 -0.74 -0.55 8.46 7.91 1cfpA8 SER 41 HA 0.10 0.11 0.21 -0.75 4.49 4.16 1cfpA8 SER 41 HB2 0.11 -0.02 0.05 -0.04 3.95 4.05 1cfpA8 SER 41 HB3 0.03 -0.03 0.01 -0.04 3.93 3.90 1cfpA8 HIS 42 H 0.30 0.03 -0.74 -0.55 8.41 7.46 1cfpA8 HIS 42 HA 0.06 0.09 0.37 -0.75 4.63 4.40 1cfpA8 HIS 42 HB2 0.10 -0.01 0.11 -0.04 3.26 3.41 1cfpA8 HIS 42 HB3 0.10 0.03 0.08 -0.04 3.20 3.37 1cfpA8 HIS 42 HD2 0.05 0.01 -0.02 -0.04 6.97 6.97 1cfpA8 HIS 42 HE1 0.02 0.02 -0.01 -0.04 7.75 7.73 1cfpA8 PHE 43 H 0.40 0.13 0.03 -0.55 8.34 8.35 1cfpA8 PHE 43 HA 0.06 0.01 0.31 -0.75 4.62 4.24 1cfpA8 PHE 43 HB2 0.03 0.04 0.04 -0.04 3.15 3.23 1cfpA8 PHE 43 HB3 0.05 -0.02 0.08 -0.04 3.06 3.14 1cfpA8 PHE 43 HD2 0.02 0.11 -0.18 -0.04 7.28 7.19 1cfpA8 PHE 43 HE2 0.04 -0.01 -0.17 -0.04 7.38 7.20 1cfpA8 PHE 43 HZ 0.12 -0.01 -0.10 -0.04 7.32 7.29 1cfpA8 LEU 44 H 0.28 0.42 -1.03 -0.55 8.37 7.50 1cfpA8 LEU 44 HA -0.23 -0.06 0.22 -0.75 4.35 3.53 1cfpA8 LEU 44 HB2 0.10 -0.03 -0.05 -0.04 1.64 1.63 1cfpA8 LEU 44 HB3 0.14 0.05 -0.06 -0.04 1.64 1.73 1cfpA8 LEU 44 HG -0.02 0.07 -0.17 -0.04 1.64 1.48 1cfpA8 LEU 44 HD13 -0.03 -0.04 -0.15 -0.04 0.93 0.67 1cfpA8 LEU 44 HD23 0.02 0.00 0.07 -0.04 0.89 0.94 1cfpA8 GLU 45 H -0.06 0.72 -0.42 -0.55 8.60 8.29 1cfpA8 GLU 45 HA -0.08 0.04 0.43 -0.75 4.29 3.93 1cfpA8 GLU 45 HB2 -0.05 0.37 0.18 -0.04 2.09 2.55 1cfpA8 GLU 45 HB3 -0.05 -0.23 -0.08 -0.04 1.99 1.58 1cfpA8 GLU 45 HG2 -0.05 0.04 0.04 -0.04 2.34 2.32 1cfpA8 GLU 45 HG3 -0.05 0.00 0.04 -0.04 2.34 2.29 1cfpA8 GLU 46 H -0.25 0.36 -0.32 -0.55 8.60 7.85 1cfpA8 GLU 46 HA -0.26 0.02 0.35 -0.75 4.29 3.65 1cfpA8 GLU 46 HB2 -0.32 0.18 -0.43 -0.04 2.09 1.47 1cfpA8 GLU 46 HB3 -0.14 -0.00 0.25 -0.04 1.99 2.06 1cfpA8 GLU 46 HG2 -0.09 -0.04 -0.03 -0.04 2.34 2.13 1cfpA8 GLU 46 HG3 -0.14 -0.07 -0.01 -0.04 2.34 2.08 1cfpA8 ILE 47 H -0.08 0.93 0.40 -0.55 8.25 8.96 1cfpA8 ILE 47 HA -0.03 -0.02 0.27 -0.75 4.18 3.65 1cfpA8 ILE 47 HB -0.04 0.12 0.18 -0.04 1.89 2.11 1cfpA8 ILE 47 HG12 -0.02 -0.02 0.07 -0.04 1.49 1.48 1cfpA8 ILE 47 HG13 -0.02 0.01 0.01 -0.04 1.21 1.17 1cfpA8 ILE 47 HG23 -0.03 -0.07 -0.16 -0.04 0.93 0.63 1cfpA8 ILE 47 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.74 1cfpA8 LYS 48 H -0.03 0.04 -1.05 -0.55 8.42 6.82 1cfpA8 LYS 48 HA 0.00 0.03 0.29 -0.75 4.32 3.88 1cfpA8 LYS 48 HB2 -0.00 -0.05 -0.13 -0.04 1.87 1.65 1cfpA8 LYS 48 HB3 0.04 0.02 -0.16 -0.04 1.79 1.65 1cfpA8 LYS 48 HG2 0.03 -0.01 -0.03 -0.04 1.46 1.41 1cfpA8 LYS 48 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 1cfpA8 LYS 48 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.60 1cfpA8 LYS 48 HD3 -0.02 -0.05 -0.09 -0.04 1.68 1.47 1cfpA8 LYS 48 HE2 -0.05 0.02 -0.00 -0.04 2.99 2.91 1cfpA8 LYS 48 HE3 -0.03 0.06 -0.02 -0.04 2.99 2.97 1cfpA8 GLU 49 H -0.00 1.06 -0.56 -0.55 8.60 8.55 1cfpA8 GLU 49 HA 0.02 0.11 0.71 -0.75 4.29 4.37 1cfpA8 GLU 49 HB2 0.05 -0.14 0.11 -0.04 2.09 2.07 1cfpA8 GLU 49 HB3 0.06 0.15 -0.15 -0.04 1.99 2.00 1cfpA8 GLU 49 HG2 0.04 0.01 -0.05 -0.04 2.34 2.29 1cfpA8 GLU 49 HG3 0.06 -0.09 0.15 -0.04 2.34 2.42 1cfpA8 GLN 50 H 0.01 0.27 0.05 -0.55 8.47 8.25 1cfpA8 GLN 50 HA 0.00 0.10 0.38 -0.75 4.36 4.09 1cfpA8 GLN 50 HB2 0.00 0.03 0.21 -0.04 2.15 2.35 1cfpA8 GLN 50 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 1cfpA8 GLN 50 HG2 -0.00 -0.01 0.05 -0.04 2.40 2.40 1cfpA8 GLN 50 HG3 -0.00 0.10 0.08 -0.04 2.39 2.52 1cfpA8 GLN 50 HE21 -0.00 0.02 0.05 -0.04 6.97 6.99 1cfpA8 GLN 50 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 1cfpA8 GLU 51 H 0.01 0.18 0.00 -0.55 8.60 8.24 1cfpA8 GLU 51 HA 0.02 0.06 0.36 -0.75 4.29 3.97 1cfpA8 GLU 51 HB2 0.01 0.02 0.14 -0.04 2.09 2.22 1cfpA8 GLU 51 HB3 0.02 0.04 0.06 -0.04 1.99 2.07 1cfpA8 GLU 51 HG2 0.02 -0.02 -0.07 -0.04 2.34 2.23 1cfpA8 GLU 51 HG3 0.02 0.00 0.07 -0.04 2.34 2.38 1cfpA8 VAL 52 H 0.03 0.12 -0.66 -0.55 8.24 7.18 1cfpA8 VAL 52 HA 0.05 0.04 0.55 -0.75 4.13 4.02 1cfpA8 VAL 52 HB 0.08 0.23 0.14 -0.04 2.12 2.53 1cfpA8 VAL 52 HG13 0.14 -0.01 0.03 -0.04 0.97 1.09 1cfpA8 VAL 52 HG23 0.05 0.00 0.05 -0.04 0.95 1.01 1cfpA8 VAL 53 H 0.04 0.52 -0.02 -0.55 8.24 8.22 1cfpA8 VAL 53 HA 0.06 -0.02 0.40 -0.75 4.13 3.82 1cfpA8 VAL 53 HB 0.01 0.12 0.18 -0.04 2.12 2.39 1cfpA8 VAL 53 HG13 -0.00 -0.02 -0.03 -0.04 0.97 0.87 1cfpA8 VAL 53 HG23 -0.02 -0.06 -0.15 -0.04 0.95 0.69 1cfpA8 ASP 54 H 0.04 0.42 -0.43 -0.55 8.40 7.88 1cfpA8 ASP 54 HA 0.03 0.03 0.41 -0.75 4.63 4.35 1cfpA8 ASP 54 HB2 0.02 -0.05 0.05 -0.04 2.71 2.69 1cfpA8 ASP 54 HB3 0.03 0.26 0.21 -0.04 2.70 3.16 1cfpA8 LYS 55 H 0.05 0.36 -0.14 -0.55 8.42 8.14 1cfpA8 LYS 55 HA 0.05 0.03 0.55 -0.75 4.32 4.19 1cfpA8 LYS 55 HB2 0.04 0.07 0.30 -0.04 1.87 2.24 1cfpA8 LYS 55 HB3 0.02 -0.01 0.05 -0.04 1.79 1.80 1cfpA8 LYS 55 HG2 0.02 0.00 0.04 -0.04 1.46 1.48 1cfpA8 LYS 55 HG3 0.03 -0.04 0.02 -0.04 1.46 1.43 1cfpA8 LYS 55 HD2 0.03 -0.05 0.14 -0.04 1.69 1.78 1cfpA8 LYS 55 HD3 0.03 0.01 0.02 -0.04 1.68 1.69 1cfpA8 LYS 55 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.93 1cfpA8 LYS 55 HE3 0.03 -0.04 0.03 -0.04 2.99 2.97 1cfpA8 VAL 56 H 0.09 0.72 0.18 -0.55 8.24 8.67 1cfpA8 VAL 56 HA 0.13 -0.06 0.28 -0.75 4.13 3.74 1cfpA8 VAL 56 HB 0.19 0.14 0.14 -0.04 2.12 2.55 1cfpA8 VAL 56 HG13 0.46 -0.01 -0.20 -0.04 0.97 1.18 1cfpA8 VAL 56 HG23 0.19 -0.03 0.02 -0.04 0.95 1.09 1cfpA8 MET 57 H 0.12 0.37 -0.59 -0.55 8.47 7.82 1cfpA8 MET 57 HA 0.11 -0.01 0.43 -0.75 4.52 4.30 1cfpA8 MET 57 HB2 0.06 0.20 0.13 -0.04 2.15 2.50 1cfpA8 MET 57 HB3 0.05 -0.07 0.01 -0.04 2.03 1.97 1cfpA8 MET 57 HG2 0.08 -0.09 -0.00 -0.04 2.63 2.57 1cfpA8 MET 57 HG3 0.07 0.22 0.13 -0.04 2.56 2.93 1cfpA8 MET 57 HE3 0.02 -0.02 -0.01 -0.04 2.10 2.05 1cfpA8 GLU 58 H 0.08 0.37 -0.14 -0.55 8.60 8.37 1cfpA8 GLU 58 HA 0.04 -0.00 0.44 -0.75 4.29 4.01 1cfpA8 GLU 58 HB2 0.04 0.02 0.19 -0.04 2.09 2.30 1cfpA8 GLU 58 HB3 0.05 0.06 0.39 -0.04 1.99 2.46 1cfpA8 GLU 58 HG2 0.03 -0.02 -0.00 -0.04 2.34 2.30 1cfpA8 GLU 58 HG3 0.04 -0.02 -0.34 -0.04 2.34 1.98 1cfpA8 THR 59 H 0.11 0.69 0.01 -0.55 8.28 8.54 1cfpA8 THR 59 HA 0.08 -0.02 0.32 -0.75 4.39 4.02 1cfpA8 THR 59 HB 0.28 0.09 0.00 -0.04 4.32 4.66 1cfpA8 THR 59 HG23 0.27 -0.02 -0.18 -0.04 1.22 1.25 1cfpA8 LEU 60 H 0.26 0.50 -0.23 -0.55 8.37 8.36 1cfpA8 LEU 60 HA -0.36 -0.08 0.34 -0.75 4.35 3.48 1cfpA8 LEU 60 HB2 0.06 0.45 0.24 -0.04 1.64 2.35 1cfpA8 LEU 60 HB3 -0.10 0.03 0.01 -0.04 1.64 1.54 1cfpA8 LEU 60 HG -1.94 -0.08 0.03 -0.04 1.64 -0.38 1cfpA8 LEU 60 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 1cfpA8 LEU 60 HD23 -0.39 0.01 0.05 -0.04 0.89 0.51 1cfpA8 ASP 61 H 0.01 0.48 -0.33 -0.55 8.40 8.02 1cfpA8 ASP 61 HA -0.03 -0.07 0.38 -0.75 4.63 4.17 1cfpA8 ASP 61 HB2 0.01 0.23 0.25 -0.04 2.71 3.16 1cfpA8 ASP 61 HB3 0.01 0.02 0.10 -0.04 2.70 2.79 1cfpA8 SER 62 H 0.01 0.46 -0.15 -0.55 8.46 8.23 1cfpA8 SER 62 HA 0.00 0.07 0.65 -0.75 4.49 4.45 1cfpA8 SER 62 HB2 0.02 -0.10 -0.00 -0.04 3.95 3.82 1cfpA8 SER 62 HB3 0.01 -0.03 0.05 -0.04 3.93 3.93 1cfpA8 ASP 63 H 0.00 1.04 0.06 -0.55 8.40 8.96 1cfpA8 ASP 63 HA 0.03 -0.09 0.29 -0.75 4.63 4.11 1cfpA8 ASP 63 HB2 -0.02 0.05 -0.08 -0.04 2.71 2.62 1cfpA8 ASP 63 HB3 -0.12 0.13 0.15 -0.04 2.70 2.82 1cfpA8 GLY 64 H 0.02 0.09 0.28 -0.55 8.43 8.28 1cfpA8 GLY 64 HA2 0.02 0.01 0.37 -0.51 4.01 3.90 1cfpA8 GLY 64 HA3 0.02 0.03 0.36 -0.51 4.01 3.92 1cfpA8 ASP 65 H -0.00 0.51 -0.75 -0.55 8.40 7.61 1cfpA8 ASP 65 HA -0.02 -0.00 0.22 -0.75 4.63 4.07 1cfpA8 ASP 65 HB2 -0.01 0.43 0.22 -0.04 2.71 3.31 1cfpA8 ASP 65 HB3 -0.00 -0.11 0.15 -0.04 2.70 2.69 1cfpA8 GLY 66 H -0.02 0.01 0.21 -0.55 8.43 8.09 1cfpA8 GLY 66 HA2 -0.01 -0.10 0.43 -0.51 4.01 3.82 1cfpA8 GLY 66 HA3 -0.00 0.22 0.94 -0.51 4.01 4.65 1cfpA8 GLU 67 H 0.00 1.32 0.09 -0.55 8.60 9.47 1cfpA8 GLU 67 HA 0.02 0.13 0.81 -0.75 4.29 4.49 1cfpA8 GLU 67 HB2 0.02 0.09 -0.20 -0.04 2.09 1.96 1cfpA8 GLU 67 HB3 0.03 0.02 0.12 -0.04 1.99 2.11 1cfpA8 GLU 67 HG2 0.05 -0.12 -0.02 -0.04 2.34 2.21 1cfpA8 GLU 67 HG3 0.04 -0.03 -0.04 -0.04 2.34 2.26 1cfpA8 CYS 68 H 0.02 0.77 0.14 -0.55 8.50 8.88 1cfpA8 CYS 68 HA 0.05 0.14 0.56 -0.75 4.58 4.57 1cfpA8 CYS 68 HB2 0.01 -0.20 -0.19 -0.04 2.97 2.54 1cfpA8 CYS 68 HB3 0.01 0.02 -0.15 -0.04 2.97 2.80 1cfpA8 ASP 69 H 0.09 0.32 0.10 -0.55 8.40 8.37 1cfpA8 ASP 69 HA 0.06 0.21 0.67 -0.75 4.63 4.81 1cfpA8 ASP 69 HB2 0.10 -0.01 0.08 -0.04 2.71 2.85 1cfpA8 ASP 69 HB3 0.13 -0.04 0.18 -0.04 2.70 2.93 1cfpA8 PHE 70 H -0.50 0.30 0.15 -0.55 8.34 7.74 1cfpA8 PHE 70 HA -0.47 0.11 0.31 -0.75 4.62 3.82 1cfpA8 PHE 70 HB2 -0.23 -0.10 0.21 -0.04 3.15 2.99 1cfpA8 PHE 70 HB3 -0.36 0.09 0.06 -0.04 3.06 2.80 1cfpA8 PHE 70 HD2 -0.82 -0.04 0.07 -0.04 7.28 6.45 1cfpA8 PHE 70 HE2 -0.39 0.04 0.06 -0.04 7.38 7.05 1cfpA8 PHE 70 HZ -0.38 0.05 0.02 -0.04 7.32 6.97 1cfpA8 GLN 71 H 0.17 0.18 -0.01 -0.55 8.47 8.27 1cfpA8 GLN 71 HA 0.11 0.07 0.28 -0.75 4.36 4.07 1cfpA8 GLN 71 HB2 0.06 0.08 0.04 -0.04 2.15 2.29 1cfpA8 GLN 71 HB3 0.06 0.02 0.10 -0.04 2.02 2.16 1cfpA8 GLN 71 HG2 0.08 0.04 -0.02 -0.04 2.40 2.45 1cfpA8 GLN 71 HG3 0.11 -0.22 -0.18 -0.04 2.39 2.07 1cfpA8 GLN 71 HE21 0.06 -0.03 -0.05 -0.04 6.97 6.91 1cfpA8 GLN 71 HE22 0.05 0.04 -0.06 -0.04 7.69 7.68 1cfpA8 GLU 72 H 0.18 0.03 -1.09 -0.55 8.60 7.17 1cfpA8 GLU 72 HA 0.13 0.05 0.52 -0.75 4.29 4.22 1cfpA8 GLU 72 HB2 0.16 0.06 -0.01 -0.04 2.09 2.25 1cfpA8 GLU 72 HB3 0.09 0.02 0.00 -0.04 1.99 2.06 1cfpA8 GLU 72 HG2 0.10 -0.07 -0.13 -0.04 2.34 2.21 1cfpA8 GLU 72 HG3 0.12 -0.18 0.03 -0.04 2.34 2.27 1cfpA8 PHE 73 H 0.43 1.04 0.14 -0.55 8.34 9.39 1cfpA8 PHE 73 HA 0.04 -0.04 0.27 -0.75 4.62 4.13 1cfpA8 PHE 73 HB2 0.07 0.01 -0.12 -0.04 3.15 3.06 1cfpA8 PHE 73 HB3 0.59 0.09 0.13 -0.04 3.06 3.82 1cfpA8 PHE 73 HD2 -0.69 0.03 -0.53 -0.04 7.28 6.06 1cfpA8 PHE 73 HE2 -0.48 -0.02 -0.12 -0.04 7.38 6.73 1cfpA8 PHE 73 HZ -0.35 0.01 0.02 -0.04 7.32 6.95 1cfpA8 MET 74 H 0.44 0.64 -0.28 -0.55 8.47 8.72 1cfpA8 MET 74 HA 0.34 0.04 0.39 -0.75 4.52 4.54 1cfpA8 MET 74 HB2 0.23 0.03 -0.08 -0.04 2.15 2.28 1cfpA8 MET 74 HB3 0.15 0.04 -0.12 -0.04 2.03 2.06 1cfpA8 MET 74 HG2 0.21 0.02 -0.01 -0.04 2.63 2.80 1cfpA8 MET 74 HG3 0.22 -0.04 -0.09 -0.04 2.56 2.61 1cfpA8 MET 74 HE3 0.02 -0.03 -0.07 -0.04 2.10 1.98 1cfpA8 ALA 75 H 0.19 0.17 -0.62 -0.55 8.40 7.59 1cfpA8 ALA 75 HA 0.05 0.04 0.43 -0.75 4.34 4.10 1cfpA8 ALA 75 HB3 0.10 0.04 0.23 -0.04 1.41 1.74 1cfpA8 PHE 76 H 0.22 0.57 0.03 -0.55 8.34 8.61 1cfpA8 PHE 76 HA -0.04 0.03 0.40 -0.75 4.62 4.26 1cfpA8 PHE 76 HB2 -0.02 0.02 0.04 -0.04 3.15 3.15 1cfpA8 PHE 76 HB3 -0.06 0.05 0.06 -0.04 3.06 3.07 1cfpA8 PHE 76 HD2 -0.06 0.01 -0.18 -0.04 7.28 7.00 1cfpA8 PHE 76 HE2 -0.01 0.06 -0.01 -0.04 7.38 7.38 1cfpA8 PHE 76 HZ 0.08 0.05 -0.03 -0.04 7.32 7.39 1cfpA8 VAL 77 H 0.11 0.45 -0.15 -0.55 8.24 8.10 1cfpA8 VAL 77 HA -0.14 -0.03 0.30 -0.75 4.13 3.50 1cfpA8 VAL 77 HB -0.07 0.32 0.19 -0.04 2.12 2.51 1cfpA8 VAL 77 HG13 0.14 -0.01 -0.10 -0.04 0.97 0.96 1cfpA8 VAL 77 HG23 -0.06 -0.02 -0.02 -0.04 0.95 0.81 1cfpA8 ALA 78 H 0.01 0.30 -0.80 -0.55 8.40 7.37 1cfpA8 ALA 78 HA 0.15 -0.01 0.46 -0.75 4.34 4.19 1cfpA8 ALA 78 HB3 -0.05 0.08 0.10 -0.04 1.41 1.50 1cfpA8 MET 79 H -0.16 0.31 -0.08 -0.55 8.47 7.99 1cfpA8 MET 79 HA -0.19 -0.03 0.41 -0.75 4.52 3.96 1cfpA8 MET 79 HB2 -0.12 0.15 0.16 -0.04 2.15 2.30 1cfpA8 MET 79 HB3 -0.47 -0.04 0.09 -0.04 2.03 1.57 1cfpA8 MET 79 HG2 -0.09 -0.02 0.00 -0.04 2.63 2.48 1cfpA8 MET 79 HG3 -0.02 -0.08 -0.06 -0.04 2.56 2.37 1cfpA8 MET 79 HE3 -0.21 0.01 -0.37 -0.04 2.10 1.50 1cfpA8 ILE 80 H -0.54 0.73 -0.15 -0.55 8.25 7.74 1cfpA8 ILE 80 HA -0.35 0.03 0.44 -0.75 4.18 3.55 1cfpA8 ILE 80 HB -0.59 -0.00 0.13 -0.04 1.89 1.39 1cfpA8 ILE 80 HG12 -1.17 0.34 -0.10 -0.04 1.49 0.53 1cfpA8 ILE 80 HG13 -0.95 -0.05 -0.07 -0.04 1.21 0.10 1cfpA8 ILE 80 HG23 -1.53 -0.02 -0.07 -0.04 0.93 -0.73 1cfpA8 ILE 80 HD13 -1.29 -0.01 -0.08 -0.04 0.88 -0.54 1cfpA8 THR 81 H -0.18 0.44 0.02 -0.55 8.28 8.00 1cfpA8 THR 81 HA -0.02 -0.07 0.37 -0.75 4.39 3.92 1cfpA8 THR 81 HB 0.33 0.13 0.13 -0.04 4.32 4.87 1cfpA8 THR 81 HG23 -0.10 -0.03 0.05 -0.04 1.22 1.10 1cfpA8 THR 82 H 0.01 0.21 -1.13 -0.55 8.28 6.83 1cfpA8 THR 82 HA 0.25 0.05 0.53 -0.75 4.39 4.46 1cfpA8 THR 82 HB -0.17 -0.09 0.05 -0.04 4.32 4.07 1cfpA8 THR 82 HG23 -0.89 -0.04 -0.04 -0.04 1.22 0.21 1cfpA8 ALA 83 H 0.01 0.28 -0.72 -0.55 8.40 7.43 1cfpA8 ALA 83 HA 0.01 0.04 0.65 -0.75 4.34 4.28 1cfpA8 ALA 83 HB3 0.05 -0.04 0.11 -0.04 1.41 1.48 1cfpA8 CYS 84 H 0.03 0.19 -0.08 -0.55 8.50 8.08 1cfpA8 CYS 84 HA 0.07 -0.06 0.29 -0.75 4.58 4.13 1cfpA8 CYS 84 HB2 0.06 -0.02 0.15 -0.04 2.97 3.12 1cfpA8 CYS 84 HB3 -0.05 0.13 0.09 -0.04 2.97 3.10 1cfpA8 HIS 85 H -0.03 0.15 -0.15 -0.55 8.41 7.84 1cfpA8 HIS 85 HA -0.04 0.11 0.41 -0.75 4.63 4.36 1cfpA8 HIS 85 HB2 0.01 0.23 -0.07 -0.04 3.26 3.39 1cfpA8 HIS 85 HB3 0.04 -0.18 -0.01 -0.04 3.20 3.01 1cfpA8 HIS 85 HD2 0.03 -0.03 0.01 -0.04 6.97 6.94 1cfpA8 HIS 85 HE1 0.01 -0.03 -0.05 -0.04 7.75 7.63 1cfpA8 GLU 86 H -0.20 0.01 0.08 -0.55 8.60 7.95 1cfpA8 GLU 86 HA -0.31 0.00 0.33 -0.75 4.29 3.56 1cfpA8 GLU 86 HB2 0.15 -0.03 0.05 -0.04 2.09 2.22 1cfpA8 GLU 86 HB3 0.13 -0.03 0.06 -0.04 1.99 2.11 1cfpA8 GLU 86 HG2 -0.49 0.00 0.09 -0.04 2.34 1.90 1cfpA8 GLU 86 HG3 -0.04 0.01 0.05 -0.04 2.34 2.32 1cfpA8 PHE 87 H 0.11 -0.01 0.14 -0.55 8.34 8.02 1cfpA8 PHE 87 HA 0.04 -0.01 0.33 -0.75 4.62 4.23 1cfpA8 PHE 87 HB2 0.07 -0.04 0.14 -0.04 3.15 3.28 1cfpA8 PHE 87 HB3 -0.01 -0.05 -0.04 -0.04 3.06 2.92 1cfpA8 PHE 87 HD2 0.07 -0.21 -0.37 -0.04 7.28 6.72 1cfpA8 PHE 87 HE2 -1.09 -0.06 -0.10 -0.04 7.38 6.09 1cfpA8 PHE 87 HZ -0.35 -0.01 -0.05 -0.04 7.32 6.87 1cfpA8 PHE 88 H 0.54 0.01 0.11 -0.55 8.34 8.45 1cfpA8 PHE 88 HA -0.14 -0.00 0.24 -0.75 4.62 3.96 1cfpA8 PHE 88 HB2 -2.53 -0.02 -0.28 -0.04 3.15 0.27 1cfpA8 PHE 88 HB3 -0.56 0.01 0.15 -0.04 3.06 2.62 1cfpA8 PHE 88 HD2 0.15 -0.03 -0.46 -0.04 7.28 6.90 1cfpA8 PHE 88 HE2 0.08 -0.04 -0.03 -0.04 7.38 7.36 1cfpA8 PHE 88 HZ 0.07 -0.04 -0.02 -0.04 7.32 7.29 1cfpA8 GLU 89 H -0.05 -0.20 -0.67 -0.55 8.60 7.14 1cfpA8 GLU 89 HA -0.04 0.14 0.55 -0.75 4.29 4.18 1cfpA8 GLU 89 HB2 -0.01 -0.14 -0.01 -0.04 2.09 1.89 1cfpA8 GLU 89 HB3 0.00 -0.06 -0.08 -0.04 1.99 1.81 1cfpA8 GLU 89 HG2 -0.02 0.27 -0.01 -0.04 2.34 2.54 1cfpA8 GLU 89 HG3 -0.03 -0.12 -0.06 -0.04 2.34 2.09 1cfpA8 HIS 90 H 0.06 0.14 0.14 -0.55 8.41 8.20 1cfpA8 HIS 90 HA -0.05 -0.08 0.37 -0.75 4.63 4.12 1cfpA8 HIS 90 HB2 -0.04 -0.10 -0.37 -0.04 3.26 2.72 1cfpA8 HIS 90 HB3 -0.05 0.14 0.21 -0.04 3.20 3.45 1cfpA8 HIS 90 HD2 -0.02 -0.00 0.05 -0.04 6.97 6.95 1cfpA8 HIS 90 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.65 1cfpA8 GLU 91 H -0.09 0.09 -0.03 -0.55 8.60 8.03 1cfpA8 GLU 91 HA -0.25 0.12 0.02 -0.75 4.29 3.42 1cfpA8 GLU 91 HB2 -0.16 -0.04 0.03 -0.04 2.09 1.88 1cfpA8 GLU 91 HB3 -0.15 0.19 0.12 -0.04 1.99 2.10 1cfpA8 GLU 91 HG2 -0.20 -0.06 -0.10 -0.04 2.34 1.94 1cfpA8 GLU 91 HG3 -0.12 -0.04 -0.01 -0.04 2.34 2.12