============================================================================= 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 -2.955 9.009 -5.942 -99.200 -91.000 HIS 16 0.900 -3.947 14.314 2.868 -99.200 -91.000 TYR 18 0.840 3.992 11.546 -4.017 -99.200 -91.000 HIS 26 0.900 -8.205 13.662 -3.974 -99.200 -91.000 HIS 43 0.900 19.346 3.960 -4.946 -99.200 -91.000 PHE 44 1.000 13.891 4.072 -10.444 -99.200 -91.000 PHE 71 1.000 -6.733 9.241 -6.789 -99.200 -91.000 PHE 74 1.000 1.395 5.978 -5.151 -99.200 -91.000 PHE 77 1.000 6.412 4.391 -13.777 -99.200 -91.000 HIS 86 0.900 14.715 -7.199 -11.407 -99.200 -91.000 PHE 88 1.000 10.660 -6.967 -4.419 -99.200 -91.000 PHE 89 1.000 5.895 -5.707 -7.054 -99.200 -91.000 HIS 91 0.900 7.130 -6.696 -14.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfpA12 MET 0 HA -0.01 0.04 0.22 -0.75 4.52 4.02 1cfpA12 MET 0 HB2 -0.01 0.03 0.02 -0.04 2.15 2.15 1cfpA12 MET 0 HB3 -0.01 0.05 0.07 -0.04 2.03 2.10 1cfpA12 MET 0 HG2 -0.01 -0.13 0.12 -0.04 2.63 2.58 1cfpA12 MET 0 HG3 -0.01 0.03 -0.16 -0.04 2.56 2.39 1cfpA12 MET 0 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 1cfpA12 SER 1 H -0.01 0.27 0.12 -0.55 8.46 8.31 1cfpA12 SER 1 HA -0.01 0.09 0.62 -0.75 4.49 4.44 1cfpA12 SER 1 HB2 -0.00 0.06 0.06 -0.04 3.95 4.02 1cfpA12 SER 1 HB3 -0.00 -0.03 0.09 -0.04 3.93 3.95 1cfpA12 GLU 2 H -0.01 0.26 -0.16 -0.55 8.60 8.15 1cfpA12 GLU 2 HA -0.01 0.04 0.28 -0.75 4.29 3.86 1cfpA12 GLU 2 HB2 -0.01 0.04 -0.02 -0.04 2.09 2.06 1cfpA12 GLU 2 HB3 -0.01 0.04 -0.04 -0.04 1.99 1.94 1cfpA12 GLU 2 HG2 -0.01 -0.01 0.05 -0.04 2.34 2.33 1cfpA12 GLU 2 HG3 -0.01 0.04 0.05 -0.04 2.34 2.38 1cfpA12 LEU 3 H -0.01 0.13 -0.95 -0.55 8.37 7.00 1cfpA12 LEU 3 HA -0.00 0.11 0.48 -0.75 4.35 4.18 1cfpA12 LEU 3 HB2 -0.01 -0.00 0.17 -0.04 1.64 1.75 1cfpA12 LEU 3 HB3 -0.01 0.02 0.03 -0.04 1.64 1.64 1cfpA12 LEU 3 HG -0.01 -0.03 -0.11 -0.04 1.64 1.45 1cfpA12 LEU 3 HD13 -0.01 0.06 -0.02 -0.04 0.93 0.91 1cfpA12 LEU 3 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.83 1cfpA12 GLU 4 H -0.01 0.19 0.14 -0.55 8.60 8.37 1cfpA12 GLU 4 HA -0.01 0.02 0.40 -0.75 4.29 3.96 1cfpA12 GLU 4 HB2 -0.01 0.02 0.07 -0.04 2.09 2.14 1cfpA12 GLU 4 HB3 -0.01 0.03 0.18 -0.04 1.99 2.14 1cfpA12 GLU 4 HG2 -0.00 0.07 0.31 -0.04 2.34 2.68 1cfpA12 GLU 4 HG3 -0.00 0.05 -0.05 -0.04 2.34 2.30 1cfpA12 LYS 5 H -0.00 0.66 -0.35 -0.55 8.42 8.17 1cfpA12 LYS 5 HA 0.01 0.04 0.38 -0.75 4.32 4.00 1cfpA12 LYS 5 HB2 0.00 0.04 -0.11 -0.04 1.87 1.77 1cfpA12 LYS 5 HB3 0.00 0.01 -0.05 -0.04 1.79 1.71 1cfpA12 LYS 5 HG2 0.00 0.00 -0.07 -0.04 1.46 1.35 1cfpA12 LYS 5 HG3 -0.00 0.14 -0.06 -0.04 1.46 1.50 1cfpA12 LYS 5 HD2 -0.00 -0.03 -0.10 -0.04 1.69 1.51 1cfpA12 LYS 5 HD3 -0.00 -0.07 -0.39 -0.04 1.68 1.18 1cfpA12 LYS 5 HE2 -0.00 0.03 -0.08 -0.04 2.99 2.89 1cfpA12 LYS 5 HE3 0.00 0.02 -0.06 -0.04 2.99 2.91 1cfpA12 ALA 6 H 0.00 0.37 -0.32 -0.55 8.40 7.91 1cfpA12 ALA 6 HA 0.01 -0.01 0.44 -0.75 4.34 4.03 1cfpA12 ALA 6 HB3 0.00 0.00 0.25 -0.04 1.41 1.62 1cfpA12 VAL 7 H 0.01 0.72 -0.23 -0.55 8.24 8.18 1cfpA12 VAL 7 HA 0.01 -0.04 0.42 -0.75 4.13 3.78 1cfpA12 VAL 7 HB 0.00 0.15 0.25 -0.04 2.12 2.48 1cfpA12 VAL 7 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 1cfpA12 VAL 7 HG23 -0.01 -0.00 -0.04 -0.04 0.95 0.86 1cfpA12 VAL 8 H 0.01 0.80 0.04 -0.55 8.24 8.54 1cfpA12 VAL 8 HA 0.02 -0.04 0.31 -0.75 4.13 3.67 1cfpA12 VAL 8 HB 0.01 0.12 0.22 -0.04 2.12 2.43 1cfpA12 VAL 8 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 1cfpA12 VAL 8 HG23 0.00 -0.02 0.04 -0.04 0.95 0.93 1cfpA12 ALA 9 H 0.04 0.19 -1.17 -0.55 8.40 6.90 1cfpA12 ALA 9 HA 0.06 0.07 0.61 -0.75 4.34 4.33 1cfpA12 ALA 9 HB3 0.05 0.05 0.15 -0.04 1.41 1.61 1cfpA12 LEU 10 H 0.08 0.80 0.28 -0.55 8.37 8.98 1cfpA12 LEU 10 HA 0.27 -0.01 0.40 -0.75 4.35 4.26 1cfpA12 LEU 10 HB2 0.05 0.03 0.21 -0.04 1.64 1.89 1cfpA12 LEU 10 HB3 0.02 -0.09 0.03 -0.04 1.64 1.56 1cfpA12 LEU 10 HG 0.08 -0.01 0.16 -0.04 1.64 1.83 1cfpA12 LEU 10 HD13 -0.03 -0.03 -0.10 -0.04 0.93 0.73 1cfpA12 LEU 10 HD23 -0.16 -0.01 -0.01 -0.04 0.89 0.66 1cfpA12 ILE 11 H 0.13 0.80 -0.21 -0.55 8.25 8.42 1cfpA12 ILE 11 HA 0.31 -0.10 0.30 -0.75 4.18 3.93 1cfpA12 ILE 11 HB 0.09 -0.06 -0.01 -0.04 1.89 1.87 1cfpA12 ILE 11 HG12 0.05 -0.18 0.01 -0.04 1.49 1.33 1cfpA12 ILE 11 HG13 0.09 -0.10 -0.60 -0.04 1.21 0.56 1cfpA12 ILE 11 HG23 0.05 -0.06 -0.11 -0.04 0.93 0.77 1cfpA12 ILE 11 HD13 0.07 -0.06 -0.22 -0.04 0.88 0.63 1cfpA12 ASP 12 H 0.15 0.57 -0.59 -0.55 8.40 7.97 1cfpA12 ASP 12 HA 0.14 -0.03 0.40 -0.75 4.63 4.39 1cfpA12 ASP 12 HB2 0.09 0.19 0.30 -0.04 2.71 3.26 1cfpA12 ASP 12 HB3 0.12 -0.06 0.05 -0.04 2.70 2.77 1cfpA12 VAL 13 H 0.22 0.39 -0.09 -0.55 8.24 8.21 1cfpA12 VAL 13 HA 0.23 -0.01 0.38 -0.75 4.13 3.98 1cfpA12 VAL 13 HB 0.26 0.14 0.25 -0.04 2.12 2.72 1cfpA12 VAL 13 HG13 -1.00 -0.03 -0.07 -0.04 0.97 -0.17 1cfpA12 VAL 13 HG23 0.16 0.01 0.05 -0.04 0.95 1.13 1cfpA12 PHE 14 H 0.41 0.47 -0.12 -0.55 8.34 8.55 1cfpA12 PHE 14 HA 0.21 -0.13 0.30 -0.75 4.62 4.25 1cfpA12 PHE 14 HB2 0.35 0.09 0.12 -0.04 3.15 3.68 1cfpA12 PHE 14 HB3 0.47 0.05 -0.06 -0.04 3.06 3.48 1cfpA12 PHE 14 HD2 0.40 0.03 -0.07 -0.04 7.28 7.60 1cfpA12 PHE 14 HE2 -0.01 0.00 -0.06 -0.04 7.38 7.27 1cfpA12 PHE 14 HZ -0.13 -0.05 -0.71 -0.04 7.32 6.39 1cfpA12 HIS 15 H 0.46 0.60 -0.16 -0.55 8.41 8.76 1cfpA12 HIS 15 HA 0.31 -0.04 0.31 -0.75 4.63 4.45 1cfpA12 HIS 15 HB2 0.18 -0.04 0.13 -0.04 3.26 3.48 1cfpA12 HIS 15 HB3 0.16 0.31 0.19 -0.04 3.20 3.82 1cfpA12 HIS 15 HD2 0.07 0.01 -0.17 -0.04 6.97 6.84 1cfpA12 HIS 15 HE1 0.06 -0.04 0.01 -0.04 7.75 7.74 1cfpA12 GLN 16 H 0.27 0.40 -0.55 -0.55 8.47 8.04 1cfpA12 GLN 16 HA -0.05 0.14 0.50 -0.75 4.36 4.20 1cfpA12 GLN 16 HB2 0.13 0.03 0.25 -0.04 2.15 2.51 1cfpA12 GLN 16 HB3 -0.05 -0.05 0.01 -0.04 2.02 1.89 1cfpA12 GLN 16 HG2 0.14 -0.00 -0.04 -0.04 2.40 2.45 1cfpA12 GLN 16 HG3 0.32 0.07 -0.04 -0.04 2.39 2.69 1cfpA12 GLN 16 HE21 0.03 0.00 -0.01 -0.04 6.97 6.95 1cfpA12 GLN 16 HE22 0.04 -0.03 -0.02 -0.04 7.69 7.64 1cfpA12 TYR 17 H 0.20 0.55 0.20 -0.55 8.29 8.69 1cfpA12 TYR 17 HA -0.13 -0.03 0.31 -0.75 4.56 3.95 1cfpA12 TYR 17 HB2 -0.33 0.19 -0.08 -0.04 3.06 2.80 1cfpA12 TYR 17 HB3 -0.42 -0.10 -0.12 -0.04 2.98 2.30 1cfpA12 TYR 17 HD2 -0.23 0.06 0.04 -0.04 7.15 6.98 1cfpA12 TYR 17 HE2 -0.16 -0.00 -0.05 -0.04 6.85 6.60 1cfpA12 SER 18 H 0.20 0.50 -0.16 -0.55 8.46 8.45 1cfpA12 SER 18 HA 0.10 -0.11 0.25 -0.75 4.49 3.97 1cfpA12 SER 18 HB2 0.65 0.20 0.02 -0.04 3.95 4.77 1cfpA12 SER 18 HB3 0.36 0.31 -0.14 -0.04 3.93 4.42 1cfpA12 GLY 19 H 0.03 0.35 -0.47 -0.55 8.43 7.79 1cfpA12 GLY 19 HA2 -0.07 0.28 0.95 -0.51 4.01 4.66 1cfpA12 GLY 19 HA3 -0.12 0.02 0.42 -0.51 4.01 3.82 1cfpA12 ARG 20 H -0.06 0.13 -0.20 -0.55 8.46 7.78 1cfpA12 ARG 20 HA -0.08 0.17 0.85 -0.75 4.34 4.53 1cfpA12 ARG 20 HB2 -0.14 -0.08 0.04 -0.04 1.90 1.67 1cfpA12 ARG 20 HB3 -0.13 -0.08 -0.29 -0.04 1.80 1.26 1cfpA12 ARG 20 HG2 -0.13 0.29 0.05 -0.04 1.67 1.84 1cfpA12 ARG 20 HG3 -0.13 -0.10 -0.19 -0.04 1.67 1.21 1cfpA12 ARG 20 HD2 -0.56 -0.07 -0.18 -0.04 3.22 2.37 1cfpA12 ARG 20 HD3 -0.37 -0.06 -0.02 -0.04 3.22 2.73 1cfpA12 GLU 21 H -0.06 0.02 -0.14 -0.55 8.60 7.87 1cfpA12 GLU 21 HA -0.05 0.23 0.86 -0.75 4.29 4.58 1cfpA12 GLU 21 HB2 -0.06 0.08 -0.09 -0.04 2.09 1.97 1cfpA12 GLU 21 HB3 -0.05 -0.13 0.18 -0.04 1.99 1.95 1cfpA12 GLU 21 HG2 -0.04 -0.05 0.02 -0.04 2.34 2.22 1cfpA12 GLU 21 HG3 -0.03 0.07 -0.17 -0.04 2.34 2.17 1cfpA12 GLY 22 H -0.04 0.02 0.19 -0.55 8.43 8.05 1cfpA12 GLY 22 HA2 -0.03 0.22 0.63 -0.51 4.01 4.32 1cfpA12 GLY 22 HA3 -0.03 -0.01 0.33 -0.51 4.01 3.79 1cfpA12 ASP 23 H -0.03 -0.05 0.20 -0.55 8.40 7.97 1cfpA12 ASP 23 HA -0.01 0.11 0.89 -0.75 4.63 4.87 1cfpA12 ASP 23 HB2 -0.01 0.21 0.21 -0.04 2.71 3.08 1cfpA12 ASP 23 HB3 0.00 -0.07 0.19 -0.04 2.70 2.78 1cfpA12 LYS 24 H -0.01 0.01 0.17 -0.55 8.42 8.03 1cfpA12 LYS 24 HA -0.13 0.20 0.63 -0.75 4.32 4.26 1cfpA12 LYS 24 HB2 0.00 -0.06 0.21 -0.04 1.87 1.97 1cfpA12 LYS 24 HB3 -0.00 0.01 0.07 -0.04 1.79 1.82 1cfpA12 LYS 24 HG2 -0.05 0.02 0.01 -0.04 1.46 1.40 1cfpA12 LYS 24 HG3 -0.05 0.07 -0.06 -0.04 1.46 1.38 1cfpA12 LYS 24 HD2 0.00 -0.04 0.04 -0.04 1.69 1.65 1cfpA12 LYS 24 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1cfpA12 LYS 24 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1cfpA12 LYS 24 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.94 1cfpA12 HIS 25 H 0.10 0.04 0.03 -0.55 8.41 8.04 1cfpA12 HIS 25 HA 0.22 0.21 0.60 -0.75 4.63 4.91 1cfpA12 HIS 25 HB2 0.19 -0.04 -0.03 -0.04 3.26 3.34 1cfpA12 HIS 25 HB3 0.60 -0.07 0.21 -0.04 3.20 3.89 1cfpA12 HIS 25 HD2 0.42 -0.05 -0.02 -0.04 6.97 7.27 1cfpA12 HIS 25 HE1 0.07 -0.01 -0.04 -0.04 7.75 7.73 1cfpA12 LYS 26 H 0.08 0.32 -0.08 -0.55 8.42 8.19 1cfpA12 LYS 26 HA -0.15 0.01 0.64 -0.75 4.32 4.07 1cfpA12 LYS 26 HB2 0.02 0.03 -0.34 -0.04 1.87 1.54 1cfpA12 LYS 26 HB3 0.01 -0.01 0.04 -0.04 1.79 1.78 1cfpA12 LYS 26 HG2 -0.05 -0.06 0.06 -0.04 1.46 1.37 1cfpA12 LYS 26 HG3 0.00 0.03 -0.03 -0.04 1.46 1.41 1cfpA12 LYS 26 HD2 -0.01 0.03 -0.79 -0.04 1.69 0.89 1cfpA12 LYS 26 HD3 -0.01 -0.04 -0.19 -0.04 1.68 1.40 1cfpA12 LYS 26 HE2 0.00 0.00 -0.11 -0.04 2.99 2.84 1cfpA12 LYS 26 HE3 -0.01 -0.05 -0.14 -0.04 2.99 2.75 1cfpA12 LEU 27 H 0.03 0.33 -0.03 -0.55 8.37 8.15 1cfpA12 LEU 27 HA -0.00 0.21 0.85 -0.75 4.35 4.66 1cfpA12 LEU 27 HB2 -0.05 0.42 0.16 -0.04 1.64 2.13 1cfpA12 LEU 27 HB3 -0.05 -0.08 -0.09 -0.04 1.64 1.38 1cfpA12 LEU 27 HG 0.00 0.13 -0.24 -0.04 1.64 1.49 1cfpA12 LEU 27 HD13 -0.17 0.01 -0.28 -0.04 0.93 0.44 1cfpA12 LEU 27 HD23 0.02 0.01 -0.19 -0.04 0.89 0.70 1cfpA12 LYS 28 H -0.02 0.19 0.19 -0.55 8.42 8.22 1cfpA12 LYS 28 HA -0.03 0.13 0.82 -0.75 4.32 4.49 1cfpA12 LYS 28 HB2 -0.02 -0.06 0.19 -0.04 1.87 1.93 1cfpA12 LYS 28 HB3 -0.03 0.04 0.12 -0.04 1.79 1.88 1cfpA12 LYS 28 HG2 -0.02 0.08 0.01 -0.04 1.46 1.49 1cfpA12 LYS 28 HG3 -0.01 -0.00 -0.27 -0.04 1.46 1.13 1cfpA12 LYS 28 HD2 -0.01 0.09 -0.00 -0.04 1.69 1.73 1cfpA12 LYS 28 HD3 -0.02 -0.02 0.07 -0.04 1.68 1.68 1cfpA12 LYS 28 HE2 -0.02 0.03 0.04 -0.04 2.99 3.00 1cfpA12 LYS 28 HE3 -0.02 -0.09 0.05 -0.04 2.99 2.89 1cfpA12 LYS 29 H -0.06 0.21 0.21 -0.55 8.42 8.23 1cfpA12 LYS 29 HA -0.14 0.13 0.34 -0.75 4.32 3.89 1cfpA12 LYS 29 HB2 -0.10 0.10 0.01 -0.04 1.87 1.84 1cfpA12 LYS 29 HB3 -0.13 0.25 0.20 -0.04 1.79 2.07 1cfpA12 LYS 29 HG2 -0.06 -0.01 0.11 -0.04 1.46 1.46 1cfpA12 LYS 29 HG3 -0.05 -0.23 0.10 -0.04 1.46 1.24 1cfpA12 LYS 29 HD2 -0.07 0.18 0.06 -0.04 1.69 1.83 1cfpA12 LYS 29 HD3 -0.05 -0.11 0.02 -0.04 1.68 1.50 1cfpA12 LYS 29 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 1cfpA12 LYS 29 HE3 -0.03 0.11 -0.01 -0.04 2.99 3.01 1cfpA12 SER 30 H -0.05 -0.00 -0.47 -0.55 8.46 7.40 1cfpA12 SER 30 HA -0.04 0.12 0.44 -0.75 4.49 4.26 1cfpA12 SER 30 HB2 -0.03 -0.09 0.11 -0.04 3.95 3.90 1cfpA12 SER 30 HB3 -0.02 0.07 0.01 -0.04 3.93 3.94 1cfpA12 GLU 31 H -0.03 0.02 0.05 -0.55 8.60 8.10 1cfpA12 GLU 31 HA -0.01 0.06 0.36 -0.75 4.29 3.95 1cfpA12 GLU 31 HB2 -0.02 -0.26 0.30 -0.04 2.09 2.07 1cfpA12 GLU 31 HB3 -0.00 0.05 0.00 -0.04 1.99 1.99 1cfpA12 GLU 31 HG2 -0.03 0.01 0.10 -0.04 2.34 2.38 1cfpA12 GLU 31 HG3 -0.02 -0.00 0.13 -0.04 2.34 2.40 1cfpA12 LEU 32 H -0.04 0.58 -0.62 -0.55 8.37 7.74 1cfpA12 LEU 32 HA -0.05 -0.03 0.25 -0.75 4.35 3.77 1cfpA12 LEU 32 HB2 -0.08 -0.12 -0.19 -0.04 1.64 1.20 1cfpA12 LEU 32 HB3 -0.13 0.24 0.07 -0.04 1.64 1.78 1cfpA12 LEU 32 HG 0.01 -0.10 -0.14 -0.04 1.64 1.36 1cfpA12 LEU 32 HD13 -0.40 0.01 -0.15 -0.04 0.93 0.35 1cfpA12 LEU 32 HD23 0.24 -0.01 -0.09 -0.04 0.89 0.99 1cfpA12 LYS 33 H -0.03 0.50 -0.08 -0.55 8.42 8.26 1cfpA12 LYS 33 HA 0.03 -0.02 0.34 -0.75 4.32 3.92 1cfpA12 LYS 33 HB2 -0.02 0.14 0.30 -0.04 1.87 2.25 1cfpA12 LYS 33 HB3 0.01 -0.03 0.08 -0.04 1.79 1.81 1cfpA12 LYS 33 HG2 -0.02 -0.00 0.04 -0.04 1.46 1.44 1cfpA12 LYS 33 HG3 -0.00 0.01 0.01 -0.04 1.46 1.44 1cfpA12 LYS 33 HD2 0.04 0.02 -0.11 -0.04 1.69 1.60 1cfpA12 LYS 33 HD3 0.03 -0.12 0.04 -0.04 1.68 1.59 1cfpA12 LYS 33 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.85 1cfpA12 LYS 33 HE3 -0.00 -0.00 -0.05 -0.04 2.99 2.90 1cfpA12 GLU 34 H 0.02 0.38 -0.14 -0.55 8.60 8.32 1cfpA12 GLU 34 HA 0.04 -0.02 0.32 -0.75 4.29 3.88 1cfpA12 GLU 34 HB2 0.01 0.02 0.16 -0.04 2.09 2.24 1cfpA12 GLU 34 HB3 0.06 0.05 0.00 -0.04 1.99 2.06 1cfpA12 GLU 34 HG2 -0.03 0.00 -0.02 -0.04 2.34 2.26 1cfpA12 GLU 34 HG3 -0.00 -0.02 0.03 -0.04 2.34 2.30 1cfpA12 LEU 35 H 0.11 0.50 -0.32 -0.55 8.37 8.12 1cfpA12 LEU 35 HA 0.20 -0.03 0.32 -0.75 4.35 4.09 1cfpA12 LEU 35 HB2 -0.12 0.03 0.15 -0.04 1.64 1.66 1cfpA12 LEU 35 HB3 -0.12 0.09 0.10 -0.04 1.64 1.67 1cfpA12 LEU 35 HG -1.38 -0.01 0.06 -0.04 1.64 0.27 1cfpA12 LEU 35 HD13 -1.59 -0.03 -0.07 -0.04 0.93 -0.80 1cfpA12 LEU 35 HD23 -0.39 -0.01 -0.10 -0.04 0.89 0.35 1cfpA12 ILE 36 H 0.06 0.62 -0.20 -0.55 8.25 8.18 1cfpA12 ILE 36 HA 0.07 0.06 0.63 -0.75 4.18 4.18 1cfpA12 ILE 36 HB 0.01 0.01 0.00 -0.04 1.89 1.87 1cfpA12 ILE 36 HG12 0.07 0.22 0.17 -0.04 1.49 1.91 1cfpA12 ILE 36 HG13 0.13 -0.07 -0.06 -0.04 1.21 1.17 1cfpA12 ILE 36 HG23 -0.21 -0.03 0.02 -0.04 0.93 0.67 1cfpA12 ILE 36 HD13 0.10 0.04 -0.15 -0.04 0.88 0.84 1cfpA12 ASN 37 H 0.10 0.76 0.06 -0.55 8.53 8.89 1cfpA12 ASN 37 HA 0.16 -0.03 0.15 -0.75 4.76 4.30 1cfpA12 ASN 37 HB2 0.07 0.06 0.02 -0.04 2.88 2.99 1cfpA12 ASN 37 HB3 0.08 -0.05 -0.00 -0.04 2.79 2.78 1cfpA12 ASN 37 HD21 0.22 -0.11 -0.30 -0.04 7.03 6.79 1cfpA12 ASN 37 HD22 0.11 0.03 -0.20 -0.04 7.74 7.64 1cfpA12 ASN 38 H 0.10 0.86 -0.27 -0.55 8.53 8.68 1cfpA12 ASN 38 HA 0.06 0.03 0.44 -0.75 4.76 4.53 1cfpA12 ASN 38 HB2 0.11 0.17 -0.01 -0.04 2.88 3.12 1cfpA12 ASN 38 HB3 0.19 0.02 -0.07 -0.04 2.79 2.90 1cfpA12 ASN 38 HD21 -0.05 -0.03 -0.06 -0.04 7.03 6.85 1cfpA12 ASN 38 HD22 -0.07 -0.01 -0.02 -0.04 7.74 7.60 1cfpA12 GLU 39 H 0.09 0.16 -0.64 -0.55 8.60 7.66 1cfpA12 GLU 39 HA 0.05 0.13 0.82 -0.75 4.29 4.54 1cfpA12 GLU 39 HB2 0.04 -0.07 0.06 -0.04 2.09 2.08 1cfpA12 GLU 39 HB3 0.05 0.03 0.03 -0.04 1.99 2.05 1cfpA12 GLU 39 HG2 0.08 0.06 0.41 -0.04 2.34 2.85 1cfpA12 GLU 39 HG3 0.11 0.00 0.14 -0.04 2.34 2.54 1cfpA12 LEU 40 H 0.13 1.08 0.17 -0.55 8.37 9.20 1cfpA12 LEU 40 HA 0.01 0.18 0.90 -0.75 4.35 4.68 1cfpA12 LEU 40 HB2 0.31 0.12 0.16 -0.04 1.64 2.19 1cfpA12 LEU 40 HB3 -0.08 -0.15 0.17 -0.04 1.64 1.54 1cfpA12 LEU 40 HG -0.08 0.08 0.00 -0.04 1.64 1.60 1cfpA12 LEU 40 HD13 0.05 -0.01 -0.26 -0.04 0.93 0.67 1cfpA12 LEU 40 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 1cfpA12 SER 41 H 0.10 0.31 -0.15 -0.55 8.46 8.18 1cfpA12 SER 41 HA 0.09 0.13 0.43 -0.75 4.49 4.39 1cfpA12 SER 41 HB2 0.10 -0.03 0.03 -0.04 3.95 4.01 1cfpA12 SER 41 HB3 0.04 -0.01 0.08 -0.04 3.93 3.99 1cfpA12 HIS 42 H 0.28 0.06 -0.78 -0.55 8.41 7.43 1cfpA12 HIS 42 HA -0.09 0.02 0.31 -0.75 4.63 4.11 1cfpA12 HIS 42 HB2 -0.38 0.04 -0.00 -0.04 3.26 2.88 1cfpA12 HIS 42 HB3 -0.32 0.01 -0.04 -0.04 3.20 2.81 1cfpA12 HIS 42 HD2 -0.12 0.04 -0.01 -0.04 6.97 6.83 1cfpA12 HIS 42 HE1 -0.04 0.02 -0.01 -0.04 7.75 7.69 1cfpA12 PHE 43 H 0.05 0.97 -0.29 -0.55 8.34 8.52 1cfpA12 PHE 43 HA 0.05 0.02 0.51 -0.75 4.62 4.44 1cfpA12 PHE 43 HB2 0.05 0.17 -0.07 -0.04 3.15 3.26 1cfpA12 PHE 43 HB3 0.05 -0.03 -0.05 -0.04 3.06 2.99 1cfpA12 PHE 43 HD2 0.02 0.03 0.00 -0.04 7.28 7.30 1cfpA12 PHE 43 HE2 -0.04 -0.01 -0.08 -0.04 7.38 7.21 1cfpA12 PHE 43 HZ -0.09 0.02 -0.06 -0.04 7.32 7.16 1cfpA12 LEU 44 H 0.12 0.72 -0.16 -0.55 8.37 8.50 1cfpA12 LEU 44 HA 0.08 -0.01 0.34 -0.75 4.35 4.01 1cfpA12 LEU 44 HB2 0.06 0.06 0.30 -0.04 1.64 2.01 1cfpA12 LEU 44 HB3 0.02 -0.05 0.06 -0.04 1.64 1.64 1cfpA12 LEU 44 HG 0.03 -0.00 0.02 -0.04 1.64 1.65 1cfpA12 LEU 44 HD13 0.05 -0.01 0.02 -0.04 0.93 0.95 1cfpA12 LEU 44 HD23 0.02 -0.00 0.00 -0.04 0.89 0.86 1cfpA12 GLU 45 H 0.03 0.23 -0.35 -0.55 8.60 7.97 1cfpA12 GLU 45 HA 0.02 0.14 0.60 -0.75 4.29 4.30 1cfpA12 GLU 45 HB2 -0.03 0.03 0.06 -0.04 2.09 2.11 1cfpA12 GLU 45 HB3 -0.01 -0.13 -0.07 -0.04 1.99 1.73 1cfpA12 GLU 45 HG2 -0.02 -0.02 -0.00 -0.04 2.34 2.25 1cfpA12 GLU 45 HG3 -0.00 0.03 0.08 -0.04 2.34 2.41 1cfpA12 GLU 46 H 0.10 0.14 -0.28 -0.55 8.60 8.02 1cfpA12 GLU 46 HA 0.27 -0.02 0.41 -0.75 4.29 4.19 1cfpA12 GLU 46 HB2 0.15 -0.00 0.00 -0.04 2.09 2.20 1cfpA12 GLU 46 HB3 0.09 0.14 -0.77 -0.04 1.99 1.41 1cfpA12 GLU 46 HG2 0.06 0.01 0.10 -0.04 2.34 2.47 1cfpA12 GLU 46 HG3 0.10 -0.08 -0.31 -0.04 2.34 2.00 1cfpA12 ILE 47 H 0.04 1.08 0.16 -0.55 8.25 8.98 1cfpA12 ILE 47 HA 0.03 -0.01 0.25 -0.75 4.18 3.70 1cfpA12 ILE 47 HB 0.02 0.11 0.14 -0.04 1.89 2.12 1cfpA12 ILE 47 HG12 0.00 0.01 -0.02 -0.04 1.49 1.44 1cfpA12 ILE 47 HG13 0.01 -0.02 -0.11 -0.04 1.21 1.05 1cfpA12 ILE 47 HG23 -0.00 0.00 -0.21 -0.04 0.93 0.67 1cfpA12 ILE 47 HD13 0.02 -0.01 0.04 -0.04 0.88 0.88 1cfpA12 LYS 48 H -0.00 0.04 -0.91 -0.55 8.42 6.99 1cfpA12 LYS 48 HA -0.03 -0.01 0.26 -0.75 4.32 3.79 1cfpA12 LYS 48 HB2 -0.07 0.09 -0.09 -0.04 1.87 1.76 1cfpA12 LYS 48 HB3 -0.04 -0.04 0.04 -0.04 1.79 1.71 1cfpA12 LYS 48 HG2 -0.05 -0.06 -0.05 -0.04 1.46 1.26 1cfpA12 LYS 48 HG3 -0.18 -0.08 0.09 -0.04 1.46 1.26 1cfpA12 LYS 48 HD2 -0.11 0.02 0.01 -0.04 1.69 1.56 1cfpA12 LYS 48 HD3 -0.05 -0.05 -0.12 -0.04 1.68 1.42 1cfpA12 LYS 48 HE2 -0.06 0.01 -0.05 -0.04 2.99 2.85 1cfpA12 LYS 48 HE3 -0.10 -0.02 -0.02 -0.04 2.99 2.82 1cfpA12 GLU 49 H 0.03 0.74 -0.76 -0.55 8.60 8.07 1cfpA12 GLU 49 HA 0.02 0.07 0.67 -0.75 4.29 4.30 1cfpA12 GLU 49 HB2 0.04 -0.17 0.04 -0.04 2.09 1.97 1cfpA12 GLU 49 HB3 -0.03 0.15 -0.14 -0.04 1.99 1.93 1cfpA12 GLU 49 HG2 -0.08 0.04 -0.17 -0.04 2.34 2.09 1cfpA12 GLU 49 HG3 0.16 -0.09 0.10 -0.04 2.34 2.47 1cfpA12 GLN 50 H 0.03 0.23 0.09 -0.55 8.47 8.28 1cfpA12 GLN 50 HA 0.05 0.12 0.43 -0.75 4.36 4.21 1cfpA12 GLN 50 HB2 0.03 -0.09 0.21 -0.04 2.15 2.26 1cfpA12 GLN 50 HB3 0.03 0.05 0.02 -0.04 2.02 2.08 1cfpA12 GLN 50 HG2 0.03 0.02 0.02 -0.04 2.40 2.43 1cfpA12 GLN 50 HG3 0.02 0.09 0.10 -0.04 2.39 2.56 1cfpA12 GLN 50 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 1cfpA12 GLN 50 HE22 0.01 0.02 -0.00 -0.04 7.69 7.68 1cfpA12 GLU 51 H 0.04 0.16 0.06 -0.55 8.60 8.31 1cfpA12 GLU 51 HA 0.03 0.08 0.34 -0.75 4.29 3.98 1cfpA12 GLU 51 HB2 0.02 0.04 0.14 -0.04 2.09 2.25 1cfpA12 GLU 51 HB3 0.06 -0.03 0.08 -0.04 1.99 2.05 1cfpA12 GLU 51 HG2 0.04 -0.01 -0.22 -0.04 2.34 2.11 1cfpA12 GLU 51 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1cfpA12 VAL 52 H 0.08 0.08 -0.50 -0.55 8.24 7.34 1cfpA12 VAL 52 HA 0.04 0.08 0.55 -0.75 4.13 4.05 1cfpA12 VAL 52 HB 0.08 0.04 0.08 -0.04 2.12 2.29 1cfpA12 VAL 52 HG13 0.24 0.03 -0.05 -0.04 0.97 1.15 1cfpA12 VAL 52 HG23 0.10 -0.01 0.05 -0.04 0.95 1.05 1cfpA12 VAL 53 H 0.12 0.44 -0.06 -0.55 8.24 8.20 1cfpA12 VAL 53 HA 0.12 -0.07 0.33 -0.75 4.13 3.75 1cfpA12 VAL 53 HB 0.08 0.07 0.34 -0.04 2.12 2.57 1cfpA12 VAL 53 HG13 0.06 -0.03 -0.14 -0.04 0.97 0.82 1cfpA12 VAL 53 HG23 0.17 -0.05 -0.05 -0.04 0.95 0.98 1cfpA12 ASP 54 H 0.05 0.50 -0.74 -0.55 8.40 7.67 1cfpA12 ASP 54 HA 0.03 0.01 0.39 -0.75 4.63 4.31 1cfpA12 ASP 54 HB2 0.03 -0.08 -0.00 -0.04 2.71 2.62 1cfpA12 ASP 54 HB3 0.03 0.30 0.13 -0.04 2.70 3.13 1cfpA12 LYS 55 H 0.03 0.29 0.01 -0.55 8.42 8.20 1cfpA12 LYS 55 HA 0.03 0.03 0.50 -0.75 4.32 4.12 1cfpA12 LYS 55 HB2 -0.01 -0.00 0.36 -0.04 1.87 2.18 1cfpA12 LYS 55 HB3 -0.04 -0.00 0.03 -0.04 1.79 1.73 1cfpA12 LYS 55 HG2 -0.06 -0.01 0.02 -0.04 1.46 1.37 1cfpA12 LYS 55 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 1cfpA12 LYS 55 HD2 0.02 0.14 0.15 -0.04 1.69 1.96 1cfpA12 LYS 55 HD3 0.01 -0.08 -0.06 -0.04 1.68 1.51 1cfpA12 LYS 55 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.91 1cfpA12 LYS 55 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1cfpA12 VAL 56 H -0.00 0.57 0.11 -0.55 8.24 8.36 1cfpA12 VAL 56 HA -0.01 -0.04 0.26 -0.75 4.13 3.59 1cfpA12 VAL 56 HB -0.01 0.09 -0.03 -0.04 2.12 2.13 1cfpA12 VAL 56 HG13 -0.08 -0.01 -0.19 -0.04 0.97 0.65 1cfpA12 VAL 56 HG23 -0.32 -0.02 -0.07 -0.04 0.95 0.49 1cfpA12 MET 57 H 0.05 0.45 -0.53 -0.55 8.47 7.90 1cfpA12 MET 57 HA 0.01 -0.05 0.46 -0.75 4.52 4.19 1cfpA12 MET 57 HB2 0.03 0.19 0.08 -0.04 2.15 2.40 1cfpA12 MET 57 HB3 0.01 -0.08 0.02 -0.04 2.03 1.94 1cfpA12 MET 57 HG2 0.02 -0.10 -0.03 -0.04 2.63 2.47 1cfpA12 MET 57 HG3 0.04 0.11 0.09 -0.04 2.56 2.75 1cfpA12 MET 57 HE3 0.01 -0.02 -0.03 -0.04 2.10 2.02 1cfpA12 GLU 58 H 0.06 0.43 -0.16 -0.55 8.60 8.38 1cfpA12 GLU 58 HA 0.02 -0.02 0.39 -0.75 4.29 3.94 1cfpA12 GLU 58 HB2 0.04 -0.09 0.13 -0.04 2.09 2.12 1cfpA12 GLU 58 HB3 0.04 0.34 0.41 -0.04 1.99 2.73 1cfpA12 GLU 58 HG2 0.05 -0.12 0.06 -0.04 2.34 2.29 1cfpA12 GLU 58 HG3 0.09 -0.01 0.05 -0.04 2.34 2.43 1cfpA12 THR 59 H 0.14 0.40 -0.35 -0.55 8.28 7.92 1cfpA12 THR 59 HA 0.05 0.13 0.65 -0.75 4.39 4.46 1cfpA12 THR 59 HB 0.48 0.06 0.07 -0.04 4.32 4.89 1cfpA12 THR 59 HG23 0.16 -0.02 -0.07 -0.04 1.22 1.25 1cfpA12 LEU 60 H -0.07 0.45 0.04 -0.55 8.37 8.25 1cfpA12 LEU 60 HA -0.44 0.03 0.47 -0.75 4.35 3.66 1cfpA12 LEU 60 HB2 -0.99 0.00 0.13 -0.04 1.64 0.75 1cfpA12 LEU 60 HB3 -0.18 0.08 0.14 -0.04 1.64 1.64 1cfpA12 LEU 60 HG -0.19 -0.04 -0.03 -0.04 1.64 1.34 1cfpA12 LEU 60 HD13 -0.44 0.04 0.12 -0.04 0.93 0.61 1cfpA12 LEU 60 HD23 -0.12 0.00 -0.04 -0.04 0.89 0.68 1cfpA12 ASP 61 H -0.06 0.53 -0.47 -0.55 8.40 7.85 1cfpA12 ASP 61 HA -0.05 -0.03 0.39 -0.75 4.63 4.19 1cfpA12 ASP 61 HB2 -0.02 0.00 0.06 -0.04 2.71 2.71 1cfpA12 ASP 61 HB3 -0.01 0.12 0.01 -0.04 2.70 2.78 1cfpA12 SER 62 H -0.07 0.33 -0.75 -0.55 8.46 7.43 1cfpA12 SER 62 HA -0.02 0.04 0.21 -0.75 4.49 3.96 1cfpA12 SER 62 HB2 -0.03 -0.16 -0.35 -0.04 3.95 3.36 1cfpA12 SER 62 HB3 -0.03 0.09 0.04 -0.04 3.93 3.99 1cfpA12 ASP 63 H -0.06 0.25 -0.81 -0.55 8.40 7.23 1cfpA12 ASP 63 HA -0.05 -0.11 0.26 -0.75 4.63 3.98 1cfpA12 ASP 63 HB2 -0.03 0.06 -0.01 -0.04 2.71 2.68 1cfpA12 ASP 63 HB3 -0.02 0.13 -0.07 -0.04 2.70 2.69 1cfpA12 GLY 64 H -0.04 0.01 -0.24 -0.55 8.43 7.61 1cfpA12 GLY 64 HA2 -0.02 -0.03 0.32 -0.51 4.01 3.76 1cfpA12 GLY 64 HA3 -0.02 0.29 0.86 -0.51 4.01 4.63 1cfpA12 ASP 65 H -0.01 0.38 -0.08 -0.55 8.40 8.13 1cfpA12 ASP 65 HA -0.01 0.06 0.50 -0.75 4.63 4.43 1cfpA12 ASP 65 HB2 -0.01 0.09 0.14 -0.04 2.71 2.89 1cfpA12 ASP 65 HB3 -0.00 0.01 0.23 -0.04 2.70 2.90 1cfpA12 GLY 66 H -0.03 0.35 -0.82 -0.55 8.43 7.40 1cfpA12 GLY 66 HA2 -0.02 0.10 0.47 -0.51 4.01 4.06 1cfpA12 GLY 66 HA3 -0.05 0.09 0.29 -0.51 4.01 3.83 1cfpA12 GLU 67 H -0.02 0.14 0.09 -0.55 8.60 8.27 1cfpA12 GLU 67 HA -0.06 -0.08 0.71 -0.75 4.29 4.11 1cfpA12 GLU 67 HB2 -0.02 0.21 0.23 -0.04 2.09 2.47 1cfpA12 GLU 67 HB3 -0.02 0.00 0.19 -0.04 1.99 2.12 1cfpA12 GLU 67 HG2 -0.01 0.08 0.15 -0.04 2.34 2.52 1cfpA12 GLU 67 HG3 -0.00 -0.08 0.02 -0.04 2.34 2.23 1cfpA12 CYS 68 H -0.03 0.23 -0.03 -0.55 8.50 8.13 1cfpA12 CYS 68 HA 0.04 0.15 0.49 -0.75 4.58 4.51 1cfpA12 CYS 68 HB2 -0.04 0.02 -0.27 -0.04 2.97 2.63 1cfpA12 CYS 68 HB3 -0.03 -0.18 -0.37 -0.04 2.97 2.34 1cfpA12 ASP 69 H 0.05 0.33 -0.30 -0.55 8.40 7.93 1cfpA12 ASP 69 HA -0.09 0.08 0.66 -0.75 4.63 4.53 1cfpA12 ASP 69 HB2 0.03 0.02 0.03 -0.04 2.71 2.76 1cfpA12 ASP 69 HB3 -0.04 0.02 0.13 -0.04 2.70 2.78 1cfpA12 PHE 70 H -0.93 0.26 0.15 -0.55 8.34 7.27 1cfpA12 PHE 70 HA -0.47 0.09 0.33 -0.75 4.62 3.82 1cfpA12 PHE 70 HB2 -0.15 -0.07 0.18 -0.04 3.15 3.07 1cfpA12 PHE 70 HB3 -0.25 0.09 0.07 -0.04 3.06 2.93 1cfpA12 PHE 70 HD2 -1.20 -0.03 0.08 -0.04 7.28 6.09 1cfpA12 PHE 70 HE2 -0.55 0.03 0.05 -0.04 7.38 6.87 1cfpA12 PHE 70 HZ -0.27 0.01 0.05 -0.04 7.32 7.06 1cfpA12 GLN 71 H 0.18 0.14 -0.05 -0.55 8.47 8.19 1cfpA12 GLN 71 HA 0.08 0.06 0.32 -0.75 4.36 4.07 1cfpA12 GLN 71 HB2 0.05 0.06 0.07 -0.04 2.15 2.29 1cfpA12 GLN 71 HB3 0.07 0.00 0.09 -0.04 2.02 2.14 1cfpA12 GLN 71 HG2 0.06 0.05 -0.05 -0.04 2.40 2.41 1cfpA12 GLN 71 HG3 0.09 -0.18 -0.14 -0.04 2.39 2.12 1cfpA12 GLN 71 HE21 0.05 -0.04 -0.12 -0.04 6.97 6.82 1cfpA12 GLN 71 HE22 0.05 0.04 -0.12 -0.04 7.69 7.62 1cfpA12 GLU 72 H 0.17 0.23 -0.86 -0.55 8.60 7.59 1cfpA12 GLU 72 HA 0.11 0.06 0.54 -0.75 4.29 4.24 1cfpA12 GLU 72 HB2 0.14 -0.12 0.12 -0.04 2.09 2.18 1cfpA12 GLU 72 HB3 0.07 0.20 0.15 -0.04 1.99 2.37 1cfpA12 GLU 72 HG2 0.08 -0.05 -0.14 -0.04 2.34 2.18 1cfpA12 GLU 72 HG3 0.08 -0.21 0.00 -0.04 2.34 2.18 1cfpA12 PHE 73 H 0.38 0.61 -0.12 -0.55 8.34 8.66 1cfpA12 PHE 73 HA 0.00 -0.02 0.28 -0.75 4.62 4.13 1cfpA12 PHE 73 HB2 -0.31 0.01 -0.03 -0.04 3.15 2.78 1cfpA12 PHE 73 HB3 0.30 0.09 0.04 -0.04 3.06 3.46 1cfpA12 PHE 73 HD2 -0.20 -0.05 -0.10 -0.04 7.28 6.88 1cfpA12 PHE 73 HE2 -0.09 0.04 -0.07 -0.04 7.38 7.22 1cfpA12 PHE 73 HZ -0.12 0.02 -0.02 -0.04 7.32 7.17 1cfpA12 MET 74 H -0.12 0.33 -0.21 -0.55 8.47 7.93 1cfpA12 MET 74 HA -0.52 0.03 0.31 -0.75 4.52 3.59 1cfpA12 MET 74 HB2 -0.10 0.04 -0.03 -0.04 2.15 2.03 1cfpA12 MET 74 HB3 -0.16 0.01 -0.02 -0.04 2.03 1.82 1cfpA12 MET 74 HG2 -0.95 -0.08 -0.04 -0.04 2.63 1.51 1cfpA12 MET 74 HG3 -0.16 -0.00 -0.06 -0.04 2.56 2.30 1cfpA12 MET 74 HE3 -0.07 0.00 -0.06 -0.04 2.10 1.93 1cfpA12 ALA 75 H 0.05 0.13 -0.73 -0.55 8.40 7.30 1cfpA12 ALA 75 HA 0.06 0.01 0.40 -0.75 4.34 4.06 1cfpA12 ALA 75 HB3 0.10 -0.02 0.28 -0.04 1.41 1.73 1cfpA12 PHE 76 H 0.23 0.50 0.14 -0.55 8.34 8.66 1cfpA12 PHE 76 HA 0.00 0.01 0.38 -0.75 4.62 4.27 1cfpA12 PHE 76 HB2 0.01 0.02 0.06 -0.04 3.15 3.20 1cfpA12 PHE 76 HB3 0.02 0.02 0.07 -0.04 3.06 3.13 1cfpA12 PHE 76 HD2 -0.03 0.00 -0.10 -0.04 7.28 7.11 1cfpA12 PHE 76 HE2 -0.11 0.04 -0.00 -0.04 7.38 7.26 1cfpA12 PHE 76 HZ -0.17 0.02 0.01 -0.04 7.32 7.14 1cfpA12 VAL 77 H 0.18 0.47 -0.12 -0.55 8.24 8.23 1cfpA12 VAL 77 HA -0.16 -0.05 0.29 -0.75 4.13 3.46 1cfpA12 VAL 77 HB 0.31 0.12 0.13 -0.04 2.12 2.64 1cfpA12 VAL 77 HG13 -0.14 -0.06 -0.12 -0.04 0.97 0.61 1cfpA12 VAL 77 HG23 0.12 -0.03 -0.03 -0.04 0.95 0.97 1cfpA12 ALA 78 H -0.08 0.35 -0.75 -0.55 8.40 7.38 1cfpA12 ALA 78 HA -0.37 -0.05 0.42 -0.75 4.34 3.59 1cfpA12 ALA 78 HB3 0.05 0.10 0.17 -0.04 1.41 1.69 1cfpA12 MET 79 H -0.11 0.53 0.07 -0.55 8.47 8.42 1cfpA12 MET 79 HA 0.07 -0.02 0.35 -0.75 4.52 4.16 1cfpA12 MET 79 HB2 0.05 -0.01 0.09 -0.04 2.15 2.24 1cfpA12 MET 79 HB3 -0.30 0.07 0.24 -0.04 2.03 2.00 1cfpA12 MET 79 HG2 0.06 -0.05 -0.09 -0.04 2.63 2.52 1cfpA12 MET 79 HG3 -0.16 -0.02 -0.30 -0.04 2.56 2.04 1cfpA12 MET 79 HE3 -0.24 -0.01 -0.02 -0.04 2.10 1.79 1cfpA12 ILE 80 H -0.54 0.77 -0.26 -0.55 8.25 7.68 1cfpA12 ILE 80 HA -0.31 -0.03 0.41 -0.75 4.18 3.50 1cfpA12 ILE 80 HB -0.33 0.13 0.17 -0.04 1.89 1.82 1cfpA12 ILE 80 HG12 -1.38 0.33 -0.15 -0.04 1.49 0.24 1cfpA12 ILE 80 HG13 -0.93 -0.05 -0.09 -0.04 1.21 0.10 1cfpA12 ILE 80 HG23 -0.34 -0.03 -0.05 -0.04 0.93 0.47 1cfpA12 ILE 80 HD13 -0.98 -0.01 -0.04 -0.04 0.88 -0.19 1cfpA12 THR 81 H -0.26 0.79 0.07 -0.55 8.28 8.33 1cfpA12 THR 81 HA -0.09 -0.05 0.36 -0.75 4.39 3.85 1cfpA12 THR 81 HB -0.59 0.18 0.24 -0.04 4.32 4.11 1cfpA12 THR 81 HG23 -0.35 -0.04 -0.04 -0.04 1.22 0.75 1cfpA12 THR 82 H -0.28 0.42 -1.03 -0.55 8.28 6.84 1cfpA12 THR 82 HA -0.04 -0.09 0.39 -0.75 4.39 3.89 1cfpA12 THR 82 HB 0.19 -0.11 0.07 -0.04 4.32 4.43 1cfpA12 THR 82 HG23 0.19 -0.04 0.02 -0.04 1.22 1.36 1cfpA12 ALA 83 H -0.19 1.03 -0.30 -0.55 8.40 8.40 1cfpA12 ALA 83 HA -0.37 -0.02 0.43 -0.75 4.34 3.63 1cfpA12 ALA 83 HB3 -0.02 0.00 0.09 -0.04 1.41 1.44 1cfpA12 CYS 84 H -0.27 0.41 -0.37 -0.55 8.50 7.72 1cfpA12 CYS 84 HA -0.13 0.07 0.56 -0.75 4.58 4.33 1cfpA12 CYS 84 HB2 0.14 0.17 0.18 -0.04 2.97 3.43 1cfpA12 CYS 84 HB3 0.09 0.03 0.04 -0.04 2.97 3.09 1cfpA12 HIS 85 H -0.69 0.26 -0.36 -0.55 8.41 7.07 1cfpA12 HIS 85 HA -0.22 -0.03 0.30 -0.75 4.63 3.93 1cfpA12 HIS 85 HB2 -0.12 0.22 -0.10 -0.04 3.26 3.22 1cfpA12 HIS 85 HB3 -0.10 -0.10 0.16 -0.04 3.20 3.12 1cfpA12 HIS 85 HD2 -0.06 0.02 -0.23 -0.04 6.97 6.65 1cfpA12 HIS 85 HE1 -0.06 -0.09 -0.01 -0.04 7.75 7.55 1cfpA12 GLU 86 H -0.01 0.16 0.14 -0.55 8.60 8.34 1cfpA12 GLU 86 HA -0.01 0.03 0.43 -0.75 4.29 3.99 1cfpA12 GLU 86 HB2 -0.03 0.09 -0.33 -0.04 2.09 1.79 1cfpA12 GLU 86 HB3 -0.03 0.07 0.36 -0.04 1.99 2.35 1cfpA12 GLU 86 HG2 0.04 -0.03 0.08 -0.04 2.34 2.38 1cfpA12 GLU 86 HG3 0.08 0.00 0.01 -0.04 2.34 2.39 1cfpA12 PHE 87 H -0.95 0.74 -0.02 -0.55 8.34 7.55 1cfpA12 PHE 87 HA 0.02 0.21 0.82 -0.75 4.62 4.92 1cfpA12 PHE 87 HB2 0.04 -0.01 0.00 -0.04 3.15 3.15 1cfpA12 PHE 87 HB3 0.05 0.00 -0.01 -0.04 3.06 3.06 1cfpA12 PHE 87 HD2 0.23 -0.00 -0.21 -0.04 7.28 7.25 1cfpA12 PHE 87 HE2 0.13 0.01 -0.03 -0.04 7.38 7.44 1cfpA12 PHE 87 HZ -0.02 0.04 0.08 -0.04 7.32 7.37 1cfpA12 PHE 88 H -1.04 0.14 -0.09 -0.55 8.34 6.80 1cfpA12 PHE 88 HA 0.14 0.21 0.66 -0.75 4.62 4.88 1cfpA12 PHE 88 HB2 -0.10 0.02 0.00 -0.04 3.15 3.03 1cfpA12 PHE 88 HB3 0.03 -0.04 -0.05 -0.04 3.06 2.96 1cfpA12 PHE 88 HD2 0.37 -0.03 -0.08 -0.04 7.28 7.50 1cfpA12 PHE 88 HE2 0.05 -0.03 -0.07 -0.04 7.38 7.29 1cfpA12 PHE 88 HZ 0.03 -0.03 -0.03 -0.04 7.32 7.26 1cfpA12 GLU 89 H -0.12 -0.12 -0.46 -0.55 8.60 7.36 1cfpA12 GLU 89 HA 0.16 -0.04 0.36 -0.75 4.29 4.01 1cfpA12 GLU 89 HB2 -0.01 -0.08 -0.15 -0.04 2.09 1.80 1cfpA12 GLU 89 HB3 0.03 0.12 -0.04 -0.04 1.99 2.06 1cfpA12 GLU 89 HG2 0.03 0.17 -0.01 -0.04 2.34 2.50 1cfpA12 GLU 89 HG3 0.08 -0.10 0.12 -0.04 2.34 2.41 1cfpA12 HIS 90 H 0.32 0.01 0.17 -0.55 8.41 8.37 1cfpA12 HIS 90 HA 0.06 0.06 0.41 -0.75 4.63 4.40 1cfpA12 HIS 90 HB2 0.08 -0.02 0.14 -0.04 3.26 3.42 1cfpA12 HIS 90 HB3 0.05 -0.06 0.00 -0.04 3.20 3.15 1cfpA12 HIS 90 HD2 0.16 0.18 0.04 -0.04 6.97 7.31 1cfpA12 HIS 90 HE1 0.06 -0.04 0.01 -0.04 7.75 7.73 1cfpA12 GLU 91 H -0.02 0.08 0.08 -0.55 8.60 8.20 1cfpA12 GLU 91 HA 0.02 0.13 0.20 -0.75 4.29 3.88 1cfpA12 GLU 91 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.13 1cfpA12 GLU 91 HB3 0.01 0.01 0.07 -0.04 1.99 2.03 1cfpA12 GLU 91 HG2 -0.02 0.07 -0.00 -0.04 2.34 2.35 1cfpA12 GLU 91 HG3 -0.03 -0.01 0.03 -0.04 2.34 2.29