============================================================================= 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 -2.326 9.702 -6.109 -99.200 -91.000 HIS 16 0.900 -2.776 14.801 2.823 -99.200 -91.000 TYR 18 0.840 4.238 11.443 -3.809 -99.200 -91.000 HIS 26 0.900 -8.037 13.555 -3.701 -99.200 -91.000 HIS 43 0.900 20.784 3.459 -4.650 -99.200 -91.000 PHE 44 1.000 14.586 2.345 -10.290 -99.200 -91.000 PHE 71 1.000 -6.968 9.571 -5.371 -99.200 -91.000 PHE 74 1.000 1.407 6.162 -5.458 -99.200 -91.000 PHE 77 1.000 6.589 5.392 -12.901 -99.200 -91.000 HIS 86 0.900 17.957 -7.389 -10.816 -99.200 -91.000 PHE 88 1.000 6.647 -5.961 -6.157 -99.200 -91.000 PHE 89 1.000 8.864 -10.377 -4.593 -99.200 -91.000 HIS 91 0.900 14.928 -13.339 -2.723 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfpA20 MET 0 HA -0.02 0.05 0.23 -0.75 4.52 4.03 1cfpA20 MET 0 HB2 -0.01 0.07 0.08 -0.04 2.15 2.25 1cfpA20 MET 0 HB3 -0.01 -0.14 0.16 -0.04 2.03 2.00 1cfpA20 MET 0 HG2 -0.01 -0.01 -0.23 -0.04 2.63 2.34 1cfpA20 MET 0 HG3 -0.01 0.04 -0.02 -0.04 2.56 2.53 1cfpA20 MET 0 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 1cfpA20 SER 1 H -0.01 0.23 0.10 -0.55 8.46 8.23 1cfpA20 SER 1 HA -0.01 0.11 0.56 -0.75 4.49 4.40 1cfpA20 SER 1 HB2 -0.01 0.07 0.10 -0.04 3.95 4.08 1cfpA20 SER 1 HB3 -0.01 -0.07 0.12 -0.04 3.93 3.94 1cfpA20 GLU 2 H -0.01 0.28 -0.57 -0.55 8.60 7.75 1cfpA20 GLU 2 HA -0.00 0.03 0.27 -0.75 4.29 3.84 1cfpA20 GLU 2 HB2 -0.02 0.06 -0.04 -0.04 2.09 2.05 1cfpA20 GLU 2 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.94 1cfpA20 GLU 2 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.26 1cfpA20 GLU 2 HG3 -0.02 0.10 0.00 -0.04 2.34 2.38 1cfpA20 LEU 3 H -0.01 0.15 -0.76 -0.55 8.37 7.20 1cfpA20 LEU 3 HA -0.00 0.09 0.47 -0.75 4.35 4.16 1cfpA20 LEU 3 HB2 -0.01 -0.04 0.14 -0.04 1.64 1.69 1cfpA20 LEU 3 HB3 -0.01 0.02 0.04 -0.04 1.64 1.65 1cfpA20 LEU 3 HG -0.01 -0.07 -0.03 -0.04 1.64 1.48 1cfpA20 LEU 3 HD13 -0.02 0.05 0.04 -0.04 0.93 0.96 1cfpA20 LEU 3 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 1cfpA20 GLU 4 H -0.01 0.21 0.12 -0.55 8.60 8.37 1cfpA20 GLU 4 HA -0.01 0.03 0.42 -0.75 4.29 3.97 1cfpA20 GLU 4 HB2 -0.01 0.01 0.17 -0.04 2.09 2.21 1cfpA20 GLU 4 HB3 -0.01 0.06 0.20 -0.04 1.99 2.20 1cfpA20 GLU 4 HG2 -0.01 -0.05 -0.04 -0.04 2.34 2.21 1cfpA20 GLU 4 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 1cfpA20 LYS 5 H -0.00 0.52 -0.43 -0.55 8.42 7.95 1cfpA20 LYS 5 HA 0.01 0.04 0.41 -0.75 4.32 4.02 1cfpA20 LYS 5 HB2 0.01 0.15 0.02 -0.04 1.87 1.99 1cfpA20 LYS 5 HB3 0.01 0.01 0.01 -0.04 1.79 1.77 1cfpA20 LYS 5 HG2 0.00 -0.01 -0.10 -0.04 1.46 1.31 1cfpA20 LYS 5 HG3 -0.00 0.20 -0.34 -0.04 1.46 1.27 1cfpA20 LYS 5 HD2 -0.00 -0.09 -0.18 -0.04 1.69 1.37 1cfpA20 LYS 5 HD3 -0.00 0.03 -0.11 -0.04 1.68 1.57 1cfpA20 LYS 5 HE2 0.00 0.03 -0.04 -0.04 2.99 2.94 1cfpA20 LYS 5 HE3 0.00 0.01 -0.04 -0.04 2.99 2.91 1cfpA20 ALA 6 H 0.01 0.40 -0.26 -0.55 8.40 8.01 1cfpA20 ALA 6 HA 0.04 0.03 0.52 -0.75 4.34 4.18 1cfpA20 ALA 6 HB3 0.02 0.06 0.18 -0.04 1.41 1.63 1cfpA20 VAL 7 H 0.01 0.71 -0.09 -0.55 8.24 8.31 1cfpA20 VAL 7 HA 0.00 -0.02 0.39 -0.75 4.13 3.75 1cfpA20 VAL 7 HB -0.01 0.11 0.31 -0.04 2.12 2.50 1cfpA20 VAL 7 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 1cfpA20 VAL 7 HG23 -0.03 -0.01 -0.03 -0.04 0.95 0.84 1cfpA20 VAL 8 H 0.01 0.55 -0.21 -0.55 8.24 8.04 1cfpA20 VAL 8 HA 0.02 -0.00 0.39 -0.75 4.13 3.78 1cfpA20 VAL 8 HB 0.02 0.17 0.18 -0.04 2.12 2.44 1cfpA20 VAL 8 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 1cfpA20 VAL 8 HG23 0.00 -0.02 0.04 -0.04 0.95 0.94 1cfpA20 ALA 9 H 0.04 0.34 -0.42 -0.55 8.40 7.82 1cfpA20 ALA 9 HA 0.07 0.02 0.39 -0.75 4.34 4.06 1cfpA20 ALA 9 HB3 0.07 0.07 0.17 -0.04 1.41 1.68 1cfpA20 LEU 10 H 0.09 0.54 -0.26 -0.55 8.37 8.20 1cfpA20 LEU 10 HA 0.28 -0.01 0.49 -0.75 4.35 4.36 1cfpA20 LEU 10 HB2 0.12 0.05 0.08 -0.04 1.64 1.85 1cfpA20 LEU 10 HB3 0.28 -0.09 0.09 -0.04 1.64 1.87 1cfpA20 LEU 10 HG 0.05 0.14 0.43 -0.04 1.64 2.22 1cfpA20 LEU 10 HD13 -0.05 -0.04 -0.01 -0.04 0.93 0.80 1cfpA20 LEU 10 HD23 0.10 -0.09 -0.07 -0.04 0.89 0.80 1cfpA20 ILE 11 H 0.10 0.62 -0.04 -0.55 8.25 8.38 1cfpA20 ILE 11 HA 0.20 -0.06 0.33 -0.75 4.18 3.89 1cfpA20 ILE 11 HB 0.06 -0.05 0.11 -0.04 1.89 1.96 1cfpA20 ILE 11 HG12 0.03 -0.08 0.04 -0.04 1.49 1.44 1cfpA20 ILE 11 HG13 0.06 0.21 -0.07 -0.04 1.21 1.37 1cfpA20 ILE 11 HG23 0.03 -0.01 0.16 -0.04 0.93 1.06 1cfpA20 ILE 11 HD13 0.05 -0.03 -0.15 -0.04 0.88 0.71 1cfpA20 ASP 12 H 0.13 0.26 -0.92 -0.55 8.40 7.32 1cfpA20 ASP 12 HA 0.08 0.06 0.52 -0.75 4.63 4.53 1cfpA20 ASP 12 HB2 0.08 0.08 0.14 -0.04 2.71 2.97 1cfpA20 ASP 12 HB3 0.10 0.03 0.04 -0.04 2.70 2.83 1cfpA20 VAL 13 H 0.22 0.27 0.04 -0.55 8.24 8.21 1cfpA20 VAL 13 HA 0.28 0.03 0.49 -0.75 4.13 4.18 1cfpA20 VAL 13 HB 0.29 -0.07 0.37 -0.04 2.12 2.66 1cfpA20 VAL 13 HG13 -0.28 -0.03 -0.11 -0.04 0.97 0.51 1cfpA20 VAL 13 HG23 0.19 0.09 0.03 -0.04 0.95 1.22 1cfpA20 PHE 14 H 0.46 0.51 0.09 -0.55 8.34 8.85 1cfpA20 PHE 14 HA 0.07 -0.14 0.30 -0.75 4.62 4.09 1cfpA20 PHE 14 HB2 0.38 0.04 0.01 -0.04 3.15 3.53 1cfpA20 PHE 14 HB3 0.36 0.08 -0.13 -0.04 3.06 3.33 1cfpA20 PHE 14 HD2 -0.67 0.05 -0.09 -0.04 7.28 6.53 1cfpA20 PHE 14 HE2 -0.24 -0.10 -0.14 -0.04 7.38 6.86 1cfpA20 PHE 14 HZ 0.05 0.12 -0.41 -0.04 7.32 7.04 1cfpA20 HIS 15 H 0.41 0.25 -0.71 -0.55 8.41 7.82 1cfpA20 HIS 15 HA 0.23 -0.03 0.25 -0.75 4.63 4.32 1cfpA20 HIS 15 HB2 0.17 0.14 0.21 -0.04 3.26 3.75 1cfpA20 HIS 15 HB3 0.14 0.13 0.11 -0.04 3.20 3.53 1cfpA20 HIS 15 HD2 0.13 -0.06 0.03 -0.04 6.97 7.03 1cfpA20 HIS 15 HE1 0.03 -0.05 -0.02 -0.04 7.75 7.66 1cfpA20 GLN 16 H 0.23 0.37 -0.36 -0.55 8.47 8.16 1cfpA20 GLN 16 HA -0.15 0.16 0.30 -0.75 4.36 3.92 1cfpA20 GLN 16 HB2 0.04 -0.04 0.26 -0.04 2.15 2.37 1cfpA20 GLN 16 HB3 -0.13 -0.08 0.03 -0.04 2.02 1.81 1cfpA20 GLN 16 HG2 0.14 -0.04 0.03 -0.04 2.40 2.48 1cfpA20 GLN 16 HG3 0.33 0.17 0.12 -0.04 2.39 2.97 1cfpA20 GLN 16 HE21 -0.07 -0.03 0.02 -0.04 6.97 6.85 1cfpA20 GLN 16 HE22 0.04 -0.05 0.00 -0.04 7.69 7.64 1cfpA20 TYR 17 H 0.09 0.42 0.07 -0.55 8.29 8.32 1cfpA20 TYR 17 HA -0.20 -0.06 0.31 -0.75 4.56 3.86 1cfpA20 TYR 17 HB2 -0.39 0.06 0.01 -0.04 3.06 2.70 1cfpA20 TYR 17 HB3 -0.54 -0.06 -0.03 -0.04 2.98 2.31 1cfpA20 TYR 17 HD2 -0.16 0.10 -0.03 -0.04 7.15 7.02 1cfpA20 TYR 17 HE2 -0.07 0.00 -0.08 -0.04 6.85 6.66 1cfpA20 SER 18 H -0.53 0.11 -0.02 -0.55 8.46 7.48 1cfpA20 SER 18 HA -0.34 0.16 0.48 -0.75 4.49 4.03 1cfpA20 SER 18 HB2 -0.18 0.05 0.01 -0.04 3.95 3.79 1cfpA20 SER 18 HB3 -0.80 -0.16 -0.04 -0.04 3.93 2.90 1cfpA20 GLY 19 H -0.17 0.28 -1.22 -0.55 8.43 6.78 1cfpA20 GLY 19 HA2 -0.14 0.11 0.63 -0.51 4.01 4.10 1cfpA20 GLY 19 HA3 -0.17 -0.01 0.41 -0.51 4.01 3.73 1cfpA20 ARG 20 H -0.15 -0.00 0.11 -0.55 8.46 7.87 1cfpA20 ARG 20 HA -0.13 0.15 0.99 -0.75 4.34 4.60 1cfpA20 ARG 20 HB2 -0.15 -0.12 -0.00 -0.04 1.90 1.58 1cfpA20 ARG 20 HB3 -0.19 -0.10 -0.16 -0.04 1.80 1.31 1cfpA20 ARG 20 HG2 -0.19 0.52 0.28 -0.04 1.67 2.24 1cfpA20 ARG 20 HG3 -0.15 -0.20 0.09 -0.04 1.67 1.37 1cfpA20 ARG 20 HD2 -0.44 -0.09 -0.24 -0.04 3.22 2.41 1cfpA20 ARG 20 HD3 -0.25 -0.10 0.01 -0.04 3.22 2.84 1cfpA20 GLU 21 H -0.12 0.02 0.12 -0.55 8.60 8.09 1cfpA20 GLU 21 HA -0.07 0.21 0.94 -0.75 4.29 4.62 1cfpA20 GLU 21 HB2 -0.09 -0.02 0.07 -0.04 2.09 2.01 1cfpA20 GLU 21 HB3 -0.07 -0.08 0.11 -0.04 1.99 1.91 1cfpA20 GLU 21 HG2 -0.06 0.12 0.06 -0.04 2.34 2.42 1cfpA20 GLU 21 HG3 -0.07 -0.03 -0.03 -0.04 2.34 2.17 1cfpA20 GLY 22 H -0.08 -0.01 0.10 -0.55 8.43 7.90 1cfpA20 GLY 22 HA2 -0.06 0.28 0.88 -0.51 4.01 4.60 1cfpA20 GLY 22 HA3 -0.05 -0.13 0.38 -0.51 4.01 3.70 1cfpA20 ASP 23 H -0.05 0.01 0.13 -0.55 8.40 7.94 1cfpA20 ASP 23 HA -0.05 -0.05 0.35 -0.75 4.63 4.13 1cfpA20 ASP 23 HB2 -0.08 -0.13 -0.37 -0.04 2.71 2.09 1cfpA20 ASP 23 HB3 -0.10 0.28 0.00 -0.04 2.70 2.84 1cfpA20 LYS 24 H -0.06 -0.13 0.15 -0.55 8.42 7.83 1cfpA20 LYS 24 HA -0.13 0.30 0.98 -0.75 4.32 4.73 1cfpA20 LYS 24 HB2 -0.06 0.01 -0.10 -0.04 1.87 1.67 1cfpA20 LYS 24 HB3 -0.04 -0.20 0.17 -0.04 1.79 1.68 1cfpA20 LYS 24 HG2 -0.32 0.09 -0.12 -0.04 1.46 1.07 1cfpA20 LYS 24 HG3 -0.12 0.01 0.01 -0.04 1.46 1.32 1cfpA20 LYS 24 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.59 1cfpA20 LYS 24 HD3 -0.05 -0.01 -0.07 -0.04 1.68 1.52 1cfpA20 LYS 24 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1cfpA20 LYS 24 HE3 -0.09 0.04 -0.02 -0.04 2.99 2.88 1cfpA20 HIS 25 H 0.01 -0.01 0.11 -0.55 8.41 7.98 1cfpA20 HIS 25 HA -0.20 0.33 0.83 -0.75 4.63 4.84 1cfpA20 HIS 25 HB2 0.08 -0.05 0.07 -0.04 3.26 3.32 1cfpA20 HIS 25 HB3 -0.05 -0.10 0.26 -0.04 3.20 3.27 1cfpA20 HIS 25 HD2 0.30 -0.05 -0.01 -0.04 6.97 7.16 1cfpA20 HIS 25 HE1 0.28 0.04 -0.04 -0.04 7.75 7.98 1cfpA20 LYS 26 H -0.17 0.42 0.07 -0.55 8.42 8.18 1cfpA20 LYS 26 HA 0.07 -0.07 0.77 -0.75 4.32 4.34 1cfpA20 LYS 26 HB2 -0.04 -0.09 -0.09 -0.04 1.87 1.61 1cfpA20 LYS 26 HB3 -0.00 0.05 -0.11 -0.04 1.79 1.68 1cfpA20 LYS 26 HG2 0.04 0.01 -0.04 -0.04 1.46 1.43 1cfpA20 LYS 26 HG3 0.02 0.23 0.21 -0.04 1.46 1.88 1cfpA20 LYS 26 HD2 0.01 -0.16 -0.17 -0.04 1.69 1.33 1cfpA20 LYS 26 HD3 0.04 0.04 -0.06 -0.04 1.68 1.66 1cfpA20 LYS 26 HE2 0.10 -0.12 -0.09 -0.04 2.99 2.84 1cfpA20 LYS 26 HE3 0.10 0.01 -0.01 -0.04 2.99 3.05 1cfpA20 LEU 27 H 0.08 0.37 -0.04 -0.55 8.37 8.24 1cfpA20 LEU 27 HA -0.15 0.10 0.84 -0.75 4.35 4.39 1cfpA20 LEU 27 HB2 0.17 -0.15 -0.13 -0.04 1.64 1.49 1cfpA20 LEU 27 HB3 0.18 0.03 0.16 -0.04 1.64 1.97 1cfpA20 LEU 27 HG -0.04 -0.05 -0.13 -0.04 1.64 1.38 1cfpA20 LEU 27 HD13 0.05 -0.01 -0.32 -0.04 0.93 0.61 1cfpA20 LEU 27 HD23 -0.23 -0.00 -0.12 -0.04 0.89 0.49 1cfpA20 LYS 28 H -0.05 0.11 0.08 -0.55 8.42 8.01 1cfpA20 LYS 28 HA -0.02 0.39 0.73 -0.75 4.32 4.67 1cfpA20 LYS 28 HB2 -0.04 0.04 0.07 -0.04 1.87 1.90 1cfpA20 LYS 28 HB3 -0.03 -0.17 0.02 -0.04 1.79 1.56 1cfpA20 LYS 28 HG2 -0.02 0.08 0.29 -0.04 1.46 1.77 1cfpA20 LYS 28 HG3 -0.02 0.07 0.10 -0.04 1.46 1.57 1cfpA20 LYS 28 HD2 -0.03 -0.21 0.07 -0.04 1.69 1.48 1cfpA20 LYS 28 HD3 -0.02 0.07 0.10 -0.04 1.68 1.78 1cfpA20 LYS 28 HE2 -0.03 0.01 0.03 -0.04 2.99 2.96 1cfpA20 LYS 28 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.94 1cfpA20 LYS 29 H -0.04 0.24 0.12 -0.55 8.42 8.20 1cfpA20 LYS 29 HA -0.08 0.09 0.28 -0.75 4.32 3.85 1cfpA20 LYS 29 HB2 -0.04 -0.10 0.17 -0.04 1.87 1.87 1cfpA20 LYS 29 HB3 -0.06 0.08 0.01 -0.04 1.79 1.78 1cfpA20 LYS 29 HG2 -0.09 0.06 -0.04 -0.04 1.46 1.35 1cfpA20 LYS 29 HG3 -0.05 -0.01 0.04 -0.04 1.46 1.40 1cfpA20 LYS 29 HD2 -0.04 0.00 0.08 -0.04 1.69 1.70 1cfpA20 LYS 29 HD3 -0.04 0.02 0.03 -0.04 1.68 1.65 1cfpA20 LYS 29 HE2 -0.05 0.05 0.02 -0.04 2.99 2.96 1cfpA20 LYS 29 HE3 -0.07 0.04 0.09 -0.04 2.99 3.01 1cfpA20 SER 30 H -0.03 0.12 -0.09 -0.55 8.46 7.92 1cfpA20 SER 30 HA -0.01 0.08 0.31 -0.75 4.49 4.12 1cfpA20 SER 30 HB2 -0.02 -0.09 0.05 -0.04 3.95 3.85 1cfpA20 SER 30 HB3 -0.02 0.08 -0.02 -0.04 3.93 3.93 1cfpA20 GLU 31 H -0.01 -0.01 -0.45 -0.55 8.60 7.58 1cfpA20 GLU 31 HA 0.02 0.06 0.40 -0.75 4.29 4.01 1cfpA20 GLU 31 HB2 -0.00 0.04 0.13 -0.04 2.09 2.21 1cfpA20 GLU 31 HB3 0.01 0.08 0.04 -0.04 1.99 2.08 1cfpA20 GLU 31 HG2 -0.04 0.03 -0.01 -0.04 2.34 2.27 1cfpA20 GLU 31 HG3 -0.04 -0.13 0.05 -0.04 2.34 2.18 1cfpA20 LEU 32 H 0.02 0.98 -0.02 -0.55 8.37 8.81 1cfpA20 LEU 32 HA 0.13 -0.05 0.27 -0.75 4.35 3.95 1cfpA20 LEU 32 HB2 -0.02 0.11 -0.10 -0.04 1.64 1.59 1cfpA20 LEU 32 HB3 -0.07 0.02 0.06 -0.04 1.64 1.61 1cfpA20 LEU 32 HG 0.25 -0.03 -0.14 -0.04 1.64 1.68 1cfpA20 LEU 32 HD13 0.27 0.01 -0.08 -0.04 0.93 1.08 1cfpA20 LEU 32 HD23 -0.89 -0.00 -0.12 -0.04 0.89 -0.17 1cfpA20 LYS 33 H 0.04 0.70 -0.21 -0.55 8.42 8.39 1cfpA20 LYS 33 HA 0.13 -0.02 0.29 -0.75 4.32 3.97 1cfpA20 LYS 33 HB2 0.02 0.03 0.05 -0.04 1.87 1.94 1cfpA20 LYS 33 HB3 0.04 0.09 0.09 -0.04 1.79 1.97 1cfpA20 LYS 33 HG2 0.04 0.01 -0.04 -0.04 1.46 1.42 1cfpA20 LYS 33 HG3 0.07 -0.03 -0.03 -0.04 1.46 1.42 1cfpA20 LYS 33 HD2 0.04 0.04 -0.05 -0.04 1.69 1.68 1cfpA20 LYS 33 HD3 0.03 -0.04 -0.05 -0.04 1.68 1.59 1cfpA20 LYS 33 HE2 -0.01 -0.04 -0.09 -0.04 2.99 2.82 1cfpA20 LYS 33 HE3 0.01 0.01 -0.04 -0.04 2.99 2.93 1cfpA20 GLU 34 H 0.08 0.46 -0.16 -0.55 8.60 8.43 1cfpA20 GLU 34 HA 0.08 -0.03 0.38 -0.75 4.29 3.97 1cfpA20 GLU 34 HB2 0.04 0.13 0.25 -0.04 2.09 2.47 1cfpA20 GLU 34 HB3 0.08 0.00 0.01 -0.04 1.99 2.05 1cfpA20 GLU 34 HG2 -0.03 -0.01 -0.00 -0.04 2.34 2.26 1cfpA20 GLU 34 HG3 0.02 -0.03 0.04 -0.04 2.34 2.33 1cfpA20 LEU 35 H 0.23 0.70 -0.15 -0.55 8.37 8.60 1cfpA20 LEU 35 HA 0.31 -0.01 0.32 -0.75 4.35 4.22 1cfpA20 LEU 35 HB2 0.04 0.05 0.06 -0.04 1.64 1.75 1cfpA20 LEU 35 HB3 0.08 0.04 0.01 -0.04 1.64 1.72 1cfpA20 LEU 35 HG -1.49 0.00 0.01 -0.04 1.64 0.12 1cfpA20 LEU 35 HD13 -1.07 -0.03 -0.10 -0.04 0.93 -0.32 1cfpA20 LEU 35 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 1cfpA20 ILE 36 H 0.16 0.55 -0.32 -0.55 8.25 8.09 1cfpA20 ILE 36 HA 0.06 0.05 0.60 -0.75 4.18 4.14 1cfpA20 ILE 36 HB 0.16 0.16 0.10 -0.04 1.89 2.27 1cfpA20 ILE 36 HG12 -0.15 -0.02 -0.11 -0.04 1.49 1.17 1cfpA20 ILE 36 HG13 -0.26 -0.03 -0.03 -0.04 1.21 0.85 1cfpA20 ILE 36 HG23 0.01 -0.03 -0.13 -0.04 0.93 0.74 1cfpA20 ILE 36 HD13 0.09 0.06 -0.31 -0.04 0.88 0.68 1cfpA20 ASN 37 H 0.12 0.71 0.04 -0.55 8.53 8.85 1cfpA20 ASN 37 HA 0.12 0.06 0.31 -0.75 4.76 4.49 1cfpA20 ASN 37 HB2 0.08 0.00 0.09 -0.04 2.88 3.01 1cfpA20 ASN 37 HB3 0.07 -0.05 0.02 -0.04 2.79 2.79 1cfpA20 ASN 37 HD21 0.06 -0.03 -0.09 -0.04 7.03 6.93 1cfpA20 ASN 37 HD22 0.06 -0.03 -0.09 -0.04 7.74 7.65 1cfpA20 ASN 38 H 0.12 0.95 -0.06 -0.55 8.53 8.99 1cfpA20 ASN 38 HA 0.07 0.03 0.45 -0.75 4.76 4.55 1cfpA20 ASN 38 HB2 0.19 0.10 0.02 -0.04 2.88 3.15 1cfpA20 ASN 38 HB3 0.09 -0.05 0.04 -0.04 2.79 2.83 1cfpA20 ASN 38 HD21 -0.07 -0.01 -0.05 -0.04 7.03 6.86 1cfpA20 ASN 38 HD22 -0.06 -0.05 -0.04 -0.04 7.74 7.55 1cfpA20 GLU 39 H 0.11 0.05 -0.80 -0.55 8.60 7.42 1cfpA20 GLU 39 HA 0.07 0.15 0.84 -0.75 4.29 4.60 1cfpA20 GLU 39 HB2 0.08 -0.07 0.03 -0.04 2.09 2.09 1cfpA20 GLU 39 HB3 0.10 0.03 -0.01 -0.04 1.99 2.07 1cfpA20 GLU 39 HG2 0.10 -0.07 0.22 -0.04 2.34 2.56 1cfpA20 GLU 39 HG3 0.10 -0.01 0.06 -0.04 2.34 2.45 1cfpA20 LEU 40 H 0.12 0.71 0.03 -0.55 8.37 8.68 1cfpA20 LEU 40 HA 0.04 0.16 0.89 -0.75 4.35 4.68 1cfpA20 LEU 40 HB2 0.32 0.17 0.24 -0.04 1.64 2.32 1cfpA20 LEU 40 HB3 0.27 -0.15 0.16 -0.04 1.64 1.88 1cfpA20 LEU 40 HG 0.10 -0.01 -0.47 -0.04 1.64 1.22 1cfpA20 LEU 40 HD13 0.15 -0.00 0.03 -0.04 0.93 1.08 1cfpA20 LEU 40 HD23 0.07 0.00 -0.01 -0.04 0.89 0.91 1cfpA20 SER 41 H 0.07 0.29 -0.25 -0.55 8.46 8.02 1cfpA20 SER 41 HA 0.11 0.15 0.40 -0.75 4.49 4.39 1cfpA20 SER 41 HB2 0.08 0.11 0.09 -0.04 3.95 4.19 1cfpA20 SER 41 HB3 0.09 -0.01 0.11 -0.04 3.93 4.09 1cfpA20 HIS 42 H 0.22 0.13 -0.22 -0.55 8.41 7.99 1cfpA20 HIS 42 HA -0.02 0.04 0.33 -0.75 4.63 4.23 1cfpA20 HIS 42 HB2 -0.15 -0.02 0.03 -0.04 3.26 3.08 1cfpA20 HIS 42 HB3 -0.17 0.03 -0.04 -0.04 3.20 2.98 1cfpA20 HIS 42 HD2 -0.01 -0.07 0.00 -0.04 6.97 6.85 1cfpA20 HIS 42 HE1 -0.03 0.02 0.01 -0.04 7.75 7.71 1cfpA20 PHE 43 H 0.14 0.29 -0.34 -0.55 8.34 7.88 1cfpA20 PHE 43 HA 0.05 -0.07 0.40 -0.75 4.62 4.24 1cfpA20 PHE 43 HB2 0.04 0.30 0.16 -0.04 3.15 3.62 1cfpA20 PHE 43 HB3 0.04 -0.03 -0.08 -0.04 3.06 2.96 1cfpA20 PHE 43 HD2 0.00 -0.03 0.05 -0.04 7.28 7.27 1cfpA20 PHE 43 HE2 -0.03 0.01 -0.14 -0.04 7.38 7.19 1cfpA20 PHE 43 HZ -0.03 0.01 -0.03 -0.04 7.32 7.23 1cfpA20 LEU 44 H 0.18 0.76 -0.35 -0.55 8.37 8.42 1cfpA20 LEU 44 HA 0.11 -0.05 0.29 -0.75 4.35 3.94 1cfpA20 LEU 44 HB2 0.10 0.07 0.26 -0.04 1.64 2.03 1cfpA20 LEU 44 HB3 0.07 -0.04 0.03 -0.04 1.64 1.66 1cfpA20 LEU 44 HG 0.05 -0.03 -0.00 -0.04 1.64 1.62 1cfpA20 LEU 44 HD13 0.07 -0.02 0.03 -0.04 0.93 0.97 1cfpA20 LEU 44 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.88 1cfpA20 GLU 45 H 0.11 0.40 -0.66 -0.55 8.60 7.90 1cfpA20 GLU 45 HA 0.05 0.10 0.64 -0.75 4.29 4.32 1cfpA20 GLU 45 HB2 0.03 0.24 0.14 -0.04 2.09 2.45 1cfpA20 GLU 45 HB3 0.03 -0.19 -0.05 -0.04 1.99 1.74 1cfpA20 GLU 45 HG2 0.00 -0.05 0.01 -0.04 2.34 2.27 1cfpA20 GLU 45 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 1cfpA20 GLU 46 H 0.20 0.17 -0.01 -0.55 8.60 8.42 1cfpA20 GLU 46 HA 0.30 -0.01 0.39 -0.75 4.29 4.21 1cfpA20 GLU 46 HB2 0.09 0.13 -0.52 -0.04 2.09 1.74 1cfpA20 GLU 46 HB3 0.07 0.07 0.25 -0.04 1.99 2.33 1cfpA20 GLU 46 HG2 0.03 0.01 -0.00 -0.04 2.34 2.34 1cfpA20 GLU 46 HG3 0.06 -0.09 0.02 -0.04 2.34 2.28 1cfpA20 ILE 47 H 0.06 1.13 0.02 -0.55 8.25 8.91 1cfpA20 ILE 47 HA 0.04 -0.01 0.25 -0.75 4.18 3.70 1cfpA20 ILE 47 HB 0.03 0.13 0.13 -0.04 1.89 2.14 1cfpA20 ILE 47 HG12 0.02 -0.02 0.05 -0.04 1.49 1.49 1cfpA20 ILE 47 HG13 0.01 0.01 -0.01 -0.04 1.21 1.18 1cfpA20 ILE 47 HG23 0.01 -0.01 -0.25 -0.04 0.93 0.64 1cfpA20 ILE 47 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.66 1cfpA20 LYS 48 H 0.06 -0.02 -1.07 -0.55 8.42 6.83 1cfpA20 LYS 48 HA -0.01 -0.01 0.24 -0.75 4.32 3.79 1cfpA20 LYS 48 HB2 0.07 -0.03 -0.12 -0.04 1.87 1.75 1cfpA20 LYS 48 HB3 -0.06 0.03 -0.10 -0.04 1.79 1.62 1cfpA20 LYS 48 HG2 -0.06 -0.03 -0.12 -0.04 1.46 1.21 1cfpA20 LYS 48 HG3 -0.06 0.00 0.00 -0.04 1.46 1.36 1cfpA20 LYS 48 HD2 -0.01 -0.07 -0.12 -0.04 1.69 1.45 1cfpA20 LYS 48 HD3 0.03 -0.07 -0.09 -0.04 1.68 1.52 1cfpA20 LYS 48 HE2 -0.04 -0.03 0.00 -0.04 2.99 2.88 1cfpA20 LYS 48 HE3 -0.11 0.05 0.08 -0.04 2.99 2.97 1cfpA20 GLU 49 H 0.08 0.75 -0.79 -0.55 8.60 8.10 1cfpA20 GLU 49 HA -0.00 0.10 0.71 -0.75 4.29 4.34 1cfpA20 GLU 49 HB2 0.06 -0.17 0.03 -0.04 2.09 1.96 1cfpA20 GLU 49 HB3 0.00 0.21 -0.05 -0.04 1.99 2.10 1cfpA20 GLU 49 HG2 0.23 0.28 0.07 -0.04 2.34 2.88 1cfpA20 GLU 49 HG3 0.43 -0.08 -0.06 -0.04 2.34 2.58 1cfpA20 GLN 50 H 0.01 0.26 0.09 -0.55 8.47 8.28 1cfpA20 GLN 50 HA 0.02 0.07 0.35 -0.75 4.36 4.05 1cfpA20 GLN 50 HB2 0.00 -0.04 0.22 -0.04 2.15 2.30 1cfpA20 GLN 50 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 1cfpA20 GLN 50 HG2 0.01 0.11 0.12 -0.04 2.40 2.59 1cfpA20 GLN 50 HG3 0.01 0.02 0.06 -0.04 2.39 2.44 1cfpA20 GLN 50 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.93 1cfpA20 GLN 50 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 1cfpA20 GLU 51 H 0.00 0.16 0.01 -0.55 8.60 8.23 1cfpA20 GLU 51 HA 0.01 0.04 0.32 -0.75 4.29 3.91 1cfpA20 GLU 51 HB2 0.00 0.01 0.12 -0.04 2.09 2.18 1cfpA20 GLU 51 HB3 -0.00 0.04 0.01 -0.04 1.99 2.00 1cfpA20 GLU 51 HG2 0.01 -0.02 -0.10 -0.04 2.34 2.18 1cfpA20 GLU 51 HG3 0.00 -0.01 0.04 -0.04 2.34 2.34 1cfpA20 VAL 52 H 0.02 0.09 -0.79 -0.55 8.24 7.00 1cfpA20 VAL 52 HA 0.01 0.02 0.53 -0.75 4.13 3.94 1cfpA20 VAL 52 HB 0.11 0.20 0.08 -0.04 2.12 2.47 1cfpA20 VAL 52 HG13 0.08 -0.08 -0.25 -0.04 0.97 0.68 1cfpA20 VAL 52 HG23 0.04 0.00 -0.12 -0.04 0.95 0.83 1cfpA20 VAL 53 H 0.04 0.90 0.18 -0.55 8.24 8.82 1cfpA20 VAL 53 HA 0.01 -0.08 0.31 -0.75 4.13 3.62 1cfpA20 VAL 53 HB 0.02 0.15 0.14 -0.04 2.12 2.40 1cfpA20 VAL 53 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.84 1cfpA20 VAL 53 HG23 0.06 -0.05 -0.29 -0.04 0.95 0.63 1cfpA20 ASP 54 H 0.01 0.34 -0.93 -0.55 8.40 7.27 1cfpA20 ASP 54 HA 0.00 0.03 0.42 -0.75 4.63 4.33 1cfpA20 ASP 54 HB2 0.01 -0.07 -0.01 -0.04 2.71 2.60 1cfpA20 ASP 54 HB3 0.01 0.32 0.12 -0.04 2.70 3.10 1cfpA20 LYS 55 H 0.01 0.29 0.07 -0.55 8.42 8.23 1cfpA20 LYS 55 HA 0.01 0.02 0.47 -0.75 4.32 4.06 1cfpA20 LYS 55 HB2 -0.00 -0.01 0.37 -0.04 1.87 2.19 1cfpA20 LYS 55 HB3 -0.01 -0.00 0.06 -0.04 1.79 1.80 1cfpA20 LYS 55 HG2 0.00 0.01 0.02 -0.04 1.46 1.46 1cfpA20 LYS 55 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 1cfpA20 LYS 55 HD2 0.01 -0.02 0.15 -0.04 1.69 1.78 1cfpA20 LYS 55 HD3 0.01 -0.03 -0.10 -0.04 1.68 1.51 1cfpA20 LYS 55 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 1cfpA20 LYS 55 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1cfpA20 VAL 56 H -0.03 0.50 0.08 -0.55 8.24 8.24 1cfpA20 VAL 56 HA 0.07 -0.02 0.23 -0.75 4.13 3.66 1cfpA20 VAL 56 HB -0.08 0.05 -0.04 -0.04 2.12 2.00 1cfpA20 VAL 56 HG13 -0.07 -0.01 -0.15 -0.04 0.97 0.70 1cfpA20 VAL 56 HG23 -0.46 -0.01 -0.04 -0.04 0.95 0.40 1cfpA20 MET 57 H 0.01 0.39 -0.36 -0.55 8.47 7.97 1cfpA20 MET 57 HA -0.01 -0.07 0.35 -0.75 4.52 4.04 1cfpA20 MET 57 HB2 0.00 0.26 0.14 -0.04 2.15 2.51 1cfpA20 MET 57 HB3 -0.01 -0.12 0.04 -0.04 2.03 1.90 1cfpA20 MET 57 HG2 0.00 -0.12 0.10 -0.04 2.63 2.58 1cfpA20 MET 57 HG3 0.01 -0.02 0.07 -0.04 2.56 2.57 1cfpA20 MET 57 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 1cfpA20 GLU 58 H 0.02 0.32 -0.62 -0.55 8.60 7.77 1cfpA20 GLU 58 HA -0.01 -0.05 0.35 -0.75 4.29 3.83 1cfpA20 GLU 58 HB2 0.00 -0.05 0.14 -0.04 2.09 2.14 1cfpA20 GLU 58 HB3 0.02 0.09 0.55 -0.04 1.99 2.60 1cfpA20 GLU 58 HG2 0.01 -0.06 -0.02 -0.04 2.34 2.24 1cfpA20 GLU 58 HG3 0.02 -0.02 -0.21 -0.04 2.34 2.09 1cfpA20 THR 59 H 0.06 0.64 -0.10 -0.55 8.28 8.33 1cfpA20 THR 59 HA 0.01 -0.00 0.36 -0.75 4.39 4.00 1cfpA20 THR 59 HB 0.28 0.15 0.10 -0.04 4.32 4.81 1cfpA20 THR 59 HG23 0.10 -0.03 -0.09 -0.04 1.22 1.16 1cfpA20 LEU 60 H -0.17 0.46 -0.27 -0.55 8.37 7.85 1cfpA20 LEU 60 HA -0.37 -0.08 0.34 -0.75 4.35 3.49 1cfpA20 LEU 60 HB2 -0.17 0.14 0.19 -0.04 1.64 1.76 1cfpA20 LEU 60 HB3 -0.14 -0.01 -0.02 -0.04 1.64 1.42 1cfpA20 LEU 60 HG -0.72 -0.06 -0.03 -0.04 1.64 0.79 1cfpA20 LEU 60 HD13 -0.12 0.03 -0.13 -0.04 0.93 0.66 1cfpA20 LEU 60 HD23 -0.15 -0.02 -0.04 -0.04 0.89 0.64 1cfpA20 ASP 61 H -0.08 0.81 -0.19 -0.55 8.40 8.40 1cfpA20 ASP 61 HA -0.05 0.00 0.67 -0.75 4.63 4.49 1cfpA20 ASP 61 HB2 -0.04 0.13 0.09 -0.04 2.71 2.86 1cfpA20 ASP 61 HB3 -0.03 0.03 0.05 -0.04 2.70 2.71 1cfpA20 SER 62 H -0.06 0.30 -0.67 -0.55 8.46 7.49 1cfpA20 SER 62 HA -0.02 0.08 0.48 -0.75 4.49 4.28 1cfpA20 SER 62 HB2 -0.01 0.05 -0.00 -0.04 3.95 3.95 1cfpA20 SER 62 HB3 -0.03 0.23 0.27 -0.04 3.93 4.35 1cfpA20 ASP 63 H -0.04 0.16 -0.81 -0.55 8.40 7.16 1cfpA20 ASP 63 HA -0.02 -0.01 0.34 -0.75 4.63 4.18 1cfpA20 ASP 63 HB2 -0.01 0.05 -0.47 -0.04 2.71 2.23 1cfpA20 ASP 63 HB3 -0.01 0.11 0.32 -0.04 2.70 3.08 1cfpA20 GLY 64 H -0.02 0.37 -0.86 -0.55 8.43 7.37 1cfpA20 GLY 64 HA2 -0.00 0.10 0.41 -0.51 4.01 4.01 1cfpA20 GLY 64 HA3 -0.00 0.04 0.25 -0.51 4.01 3.78 1cfpA20 ASP 65 H -0.05 -0.01 -0.79 -0.55 8.40 7.00 1cfpA20 ASP 65 HA -0.07 0.13 0.52 -0.75 4.63 4.45 1cfpA20 ASP 65 HB2 -0.23 0.11 -0.03 -0.04 2.71 2.53 1cfpA20 ASP 65 HB3 -0.12 0.22 0.23 -0.04 2.70 3.00 1cfpA20 GLY 66 H -0.05 0.17 -0.00 -0.55 8.43 8.00 1cfpA20 GLY 66 HA2 -0.04 -0.14 0.43 -0.51 4.01 3.75 1cfpA20 GLY 66 HA3 -0.03 0.08 0.35 -0.51 4.01 3.91 1cfpA20 GLU 67 H -0.01 0.16 -0.78 -0.55 8.60 7.43 1cfpA20 GLU 67 HA 0.01 0.10 0.71 -0.75 4.29 4.36 1cfpA20 GLU 67 HB2 0.02 -0.04 0.12 -0.04 2.09 2.15 1cfpA20 GLU 67 HB3 0.01 -0.01 -0.04 -0.04 1.99 1.90 1cfpA20 GLU 67 HG2 0.01 0.05 -0.23 -0.04 2.34 2.13 1cfpA20 GLU 67 HG3 0.02 -0.06 0.13 -0.04 2.34 2.39 1cfpA20 CYS 68 H 0.02 0.46 -0.15 -0.55 8.50 8.29 1cfpA20 CYS 68 HA 0.07 0.14 0.73 -0.75 4.58 4.77 1cfpA20 CYS 68 HB2 0.02 0.26 0.22 -0.04 2.97 3.43 1cfpA20 CYS 68 HB3 0.12 -0.16 0.22 -0.04 2.97 3.12 1cfpA20 ASP 69 H 0.10 0.39 0.18 -0.55 8.40 8.52 1cfpA20 ASP 69 HA 0.23 -0.04 0.73 -0.75 4.63 4.79 1cfpA20 ASP 69 HB2 0.09 0.06 0.10 -0.04 2.71 2.92 1cfpA20 ASP 69 HB3 0.10 0.03 0.16 -0.04 2.70 2.95 1cfpA20 PHE 70 H -0.00 0.33 0.14 -0.55 8.34 8.26 1cfpA20 PHE 70 HA -2.13 0.07 0.31 -0.75 4.62 2.12 1cfpA20 PHE 70 HB2 -0.12 -0.06 0.08 -0.04 3.15 3.00 1cfpA20 PHE 70 HB3 -0.28 0.06 -0.01 -0.04 3.06 2.78 1cfpA20 PHE 70 HD2 -0.27 -0.05 0.05 -0.04 7.28 6.97 1cfpA20 PHE 70 HE2 0.01 0.02 -0.00 -0.04 7.38 7.37 1cfpA20 PHE 70 HZ -1.82 0.07 -0.00 -0.04 7.32 5.52 1cfpA20 GLN 71 H 0.05 0.09 -0.12 -0.55 8.47 7.94 1cfpA20 GLN 71 HA -0.14 0.06 0.52 -0.75 4.36 4.05 1cfpA20 GLN 71 HB2 -0.05 0.03 0.06 -0.04 2.15 2.15 1cfpA20 GLN 71 HB3 -0.03 0.00 0.09 -0.04 2.02 2.04 1cfpA20 GLN 71 HG2 0.02 0.03 0.00 -0.04 2.40 2.41 1cfpA20 GLN 71 HG3 0.03 -0.13 0.06 -0.04 2.39 2.31 1cfpA20 GLN 71 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 1cfpA20 GLN 71 HE22 0.02 0.02 -0.06 -0.04 7.69 7.62 1cfpA20 GLU 72 H 0.04 0.59 0.04 -0.55 8.60 8.73 1cfpA20 GLU 72 HA 0.04 0.05 0.43 -0.75 4.29 4.06 1cfpA20 GLU 72 HB2 0.15 -0.08 -0.02 -0.04 2.09 2.09 1cfpA20 GLU 72 HB3 0.07 0.20 0.18 -0.04 1.99 2.40 1cfpA20 GLU 72 HG2 0.05 -0.08 0.11 -0.04 2.34 2.38 1cfpA20 GLU 72 HG3 0.09 -0.05 0.29 -0.04 2.34 2.62 1cfpA20 PHE 73 H 0.22 0.35 -0.48 -0.55 8.34 7.87 1cfpA20 PHE 73 HA 0.18 0.05 0.33 -0.75 4.62 4.43 1cfpA20 PHE 73 HB2 0.35 0.02 -0.06 -0.04 3.15 3.42 1cfpA20 PHE 73 HB3 0.23 0.10 -0.08 -0.04 3.06 3.27 1cfpA20 PHE 73 HD2 -0.16 -0.00 -0.11 -0.04 7.28 6.97 1cfpA20 PHE 73 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.27 1cfpA20 PHE 73 HZ -0.00 0.03 -0.05 -0.04 7.32 7.25 1cfpA20 MET 74 H -0.71 0.32 -0.12 -0.55 8.47 7.40 1cfpA20 MET 74 HA -0.89 0.02 0.28 -0.75 4.52 3.18 1cfpA20 MET 74 HB2 -0.47 0.06 0.16 -0.04 2.15 1.86 1cfpA20 MET 74 HB3 -0.29 0.03 -0.06 -0.04 2.03 1.68 1cfpA20 MET 74 HG2 -0.46 0.00 0.03 -0.04 2.63 2.17 1cfpA20 MET 74 HG3 -0.82 -0.01 0.03 -0.04 2.56 1.72 1cfpA20 MET 74 HE3 -0.09 0.00 -0.04 -0.04 2.10 1.93 1cfpA20 ALA 75 H -0.12 0.31 -0.78 -0.55 8.40 7.26 1cfpA20 ALA 75 HA -0.05 0.01 0.39 -0.75 4.34 3.94 1cfpA20 ALA 75 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 1cfpA20 PHE 76 H 0.18 0.74 0.11 -0.55 8.34 8.83 1cfpA20 PHE 76 HA -0.03 -0.01 0.41 -0.75 4.62 4.23 1cfpA20 PHE 76 HB2 0.01 0.00 0.04 -0.04 3.15 3.15 1cfpA20 PHE 76 HB3 0.05 0.10 0.16 -0.04 3.06 3.33 1cfpA20 PHE 76 HD2 0.01 -0.01 -0.06 -0.04 7.28 7.18 1cfpA20 PHE 76 HE2 -0.05 0.14 -0.08 -0.04 7.38 7.35 1cfpA20 PHE 76 HZ -0.09 -0.00 -0.15 -0.04 7.32 7.04 1cfpA20 VAL 77 H 0.06 0.78 -0.06 -0.55 8.24 8.48 1cfpA20 VAL 77 HA -0.37 -0.03 0.28 -0.75 4.13 3.26 1cfpA20 VAL 77 HB 0.19 0.12 -0.03 -0.04 2.12 2.36 1cfpA20 VAL 77 HG13 -0.19 0.02 -0.13 -0.04 0.97 0.64 1cfpA20 VAL 77 HG23 0.12 -0.02 -0.05 -0.04 0.95 0.96 1cfpA20 ALA 78 H -0.15 0.37 -0.68 -0.55 8.40 7.40 1cfpA20 ALA 78 HA -0.27 -0.02 0.42 -0.75 4.34 3.72 1cfpA20 ALA 78 HB3 -0.08 0.12 0.14 -0.04 1.41 1.54 1cfpA20 MET 79 H -0.13 0.54 0.03 -0.55 8.47 8.36 1cfpA20 MET 79 HA -0.09 -0.03 0.33 -0.75 4.52 3.98 1cfpA20 MET 79 HB2 0.02 0.01 0.10 -0.04 2.15 2.24 1cfpA20 MET 79 HB3 -0.05 0.10 0.23 -0.04 2.03 2.27 1cfpA20 MET 79 HG2 0.12 0.00 -0.14 -0.04 2.63 2.57 1cfpA20 MET 79 HG3 -0.03 -0.06 -0.15 -0.04 2.56 2.27 1cfpA20 MET 79 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.02 1cfpA20 ILE 80 H -0.46 0.77 -0.34 -0.55 8.25 7.67 1cfpA20 ILE 80 HA -0.39 -0.06 0.36 -0.75 4.18 3.34 1cfpA20 ILE 80 HB -0.34 0.20 0.23 -0.04 1.89 1.94 1cfpA20 ILE 80 HG12 -1.31 0.24 -0.04 -0.04 1.49 0.34 1cfpA20 ILE 80 HG13 -1.01 -0.05 -0.09 -0.04 1.21 0.03 1cfpA20 ILE 80 HG23 -0.48 -0.02 -0.06 -0.04 0.93 0.33 1cfpA20 ILE 80 HD13 -0.56 -0.02 -0.05 -0.04 0.88 0.20 1cfpA20 THR 81 H -0.19 0.50 0.06 -0.55 8.28 8.10 1cfpA20 THR 81 HA 0.06 -0.01 0.37 -0.75 4.39 4.05 1cfpA20 THR 81 HB -0.52 0.07 0.15 -0.04 4.32 3.99 1cfpA20 THR 81 HG23 -0.15 -0.02 0.07 -0.04 1.22 1.08 1cfpA20 THR 82 H -0.25 0.71 -0.44 -0.55 8.28 7.75 1cfpA20 THR 82 HA -0.10 -0.23 0.49 -0.75 4.39 3.80 1cfpA20 THR 82 HB -0.04 -0.04 -0.05 -0.04 4.32 4.14 1cfpA20 THR 82 HG23 -0.15 -0.03 -0.07 -0.04 1.22 0.93 1cfpA20 ALA 83 H -0.06 0.70 -0.02 -0.55 8.40 8.47 1cfpA20 ALA 83 HA 0.01 0.03 0.46 -0.75 4.34 4.09 1cfpA20 ALA 83 HB3 -0.03 -0.01 0.16 -0.04 1.41 1.48 1cfpA20 CYS 84 H 0.18 0.79 -0.04 -0.55 8.50 8.89 1cfpA20 CYS 84 HA 0.32 -0.07 0.27 -0.75 4.58 4.35 1cfpA20 CYS 84 HB2 0.40 -0.08 0.02 -0.04 2.97 3.27 1cfpA20 CYS 84 HB3 0.15 0.23 0.08 -0.04 2.97 3.39 1cfpA20 HIS 85 H 0.12 0.13 -1.08 -0.55 8.41 7.04 1cfpA20 HIS 85 HA 0.03 0.02 0.38 -0.75 4.63 4.31 1cfpA20 HIS 85 HB2 0.04 0.05 -0.77 -0.04 3.26 2.55 1cfpA20 HIS 85 HB3 0.05 -0.05 -0.14 -0.04 3.20 3.01 1cfpA20 HIS 85 HD2 0.02 -0.02 0.02 -0.04 6.97 6.95 1cfpA20 HIS 85 HE1 0.02 -0.05 0.02 -0.04 7.75 7.69 1cfpA20 GLU 86 H 0.15 0.17 -0.04 -0.55 8.60 8.33 1cfpA20 GLU 86 HA 0.02 0.15 0.43 -0.75 4.29 4.13 1cfpA20 GLU 86 HB2 0.04 0.17 -0.63 -0.04 2.09 1.63 1cfpA20 GLU 86 HB3 -0.06 -0.15 -0.03 -0.04 1.99 1.71 1cfpA20 GLU 86 HG2 -0.08 -0.10 0.05 -0.04 2.34 2.17 1cfpA20 GLU 86 HG3 -0.12 -0.06 0.12 -0.04 2.34 2.24 1cfpA20 PHE 87 H 0.04 0.33 0.19 -0.55 8.34 8.36 1cfpA20 PHE 87 HA 0.08 0.00 0.16 -0.75 4.62 4.11 1cfpA20 PHE 87 HB2 -0.23 -0.06 -0.38 -0.04 3.15 2.44 1cfpA20 PHE 87 HB3 -0.74 0.04 0.19 -0.04 3.06 2.51 1cfpA20 PHE 87 HD2 0.20 0.02 -0.15 -0.04 7.28 7.31 1cfpA20 PHE 87 HE2 0.08 -0.01 -0.03 -0.04 7.38 7.37 1cfpA20 PHE 87 HZ 0.06 -0.02 -0.03 -0.04 7.32 7.30 1cfpA20 PHE 88 H 0.01 0.90 0.10 -0.55 8.34 8.80 1cfpA20 PHE 88 HA 0.17 0.14 0.56 -0.75 4.62 4.74 1cfpA20 PHE 88 HB2 -0.01 0.04 0.03 -0.04 3.15 3.17 1cfpA20 PHE 88 HB3 0.10 -0.13 0.18 -0.04 3.06 3.17 1cfpA20 PHE 88 HD2 0.08 0.01 -0.44 -0.04 7.28 6.89 1cfpA20 PHE 88 HE2 -0.68 -0.01 -0.04 -0.04 7.38 6.61 1cfpA20 PHE 88 HZ -0.33 -0.02 -0.02 -0.04 7.32 6.92 1cfpA20 GLU 89 H 0.44 0.09 0.11 -0.55 8.60 8.69 1cfpA20 GLU 89 HA 0.11 0.24 0.78 -0.75 4.29 4.66 1cfpA20 GLU 89 HB2 0.13 -0.04 -0.01 -0.04 2.09 2.13 1cfpA20 GLU 89 HB3 0.08 0.01 -0.02 -0.04 1.99 2.02 1cfpA20 GLU 89 HG2 0.05 0.00 0.08 -0.04 2.34 2.43 1cfpA20 GLU 89 HG3 0.08 0.08 -0.06 -0.04 2.34 2.39 1cfpA20 HIS 90 H 0.30 0.01 -0.07 -0.55 8.41 8.10 1cfpA20 HIS 90 HA -0.05 0.16 0.63 -0.75 4.63 4.61 1cfpA20 HIS 90 HB2 0.00 0.03 0.03 -0.04 3.26 3.28 1cfpA20 HIS 90 HB3 0.00 0.10 -0.22 -0.04 3.20 3.03 1cfpA20 HIS 90 HD2 0.02 0.03 0.01 -0.04 6.97 6.98 1cfpA20 HIS 90 HE1 0.00 0.01 0.04 -0.04 7.75 7.76 1cfpA20 GLU 91 H -0.07 0.22 -0.07 -0.55 8.60 8.13 1cfpA20 GLU 91 HA -0.16 0.23 0.71 -0.75 4.29 4.33 1cfpA20 GLU 91 HB2 -0.08 0.03 0.05 -0.04 2.09 2.05 1cfpA20 GLU 91 HB3 -0.11 0.03 -0.10 -0.04 1.99 1.76 1cfpA20 GLU 91 HG2 -0.12 -0.01 -0.11 -0.04 2.34 2.06 1cfpA20 GLU 91 HG3 -0.06 -0.01 0.04 -0.04 2.34 2.26