============================================================================= 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 -2.657 9.037 -6.595 -99.200 -91.000 HIS 16 0.900 -3.741 14.694 2.082 -99.200 -91.000 TYR 18 0.840 3.545 11.596 -4.449 -99.200 -91.000 HIS 26 0.900 -8.967 13.070 -4.845 -99.200 -91.000 HIS 43 0.900 19.022 3.488 -4.935 -99.200 -91.000 PHE 44 1.000 13.846 4.435 -9.836 -99.200 -91.000 PHE 71 1.000 -7.303 8.490 -6.066 -99.200 -91.000 PHE 74 1.000 1.175 5.748 -5.228 -99.200 -91.000 PHE 77 1.000 6.457 4.611 -13.326 -99.200 -91.000 HIS 86 0.900 17.688 -8.706 -11.705 -99.200 -91.000 PHE 88 1.000 10.440 -7.758 -5.166 -99.200 -91.000 PHE 89 1.000 8.186 -5.158 -7.403 -99.200 -91.000 HIS 91 0.900 10.309 -5.908 -14.988 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfpA24 MET 0 HA -0.02 0.05 0.22 -0.75 4.52 4.02 1cfpA24 MET 0 HB2 -0.01 0.03 0.12 -0.04 2.15 2.25 1cfpA24 MET 0 HB3 -0.01 -0.03 0.08 -0.04 2.03 2.03 1cfpA24 MET 0 HG2 -0.01 0.01 0.01 -0.04 2.63 2.60 1cfpA24 MET 0 HG3 -0.01 0.03 0.05 -0.04 2.56 2.59 1cfpA24 MET 0 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.05 1cfpA24 SER 1 H -0.01 0.24 0.11 -0.55 8.46 8.24 1cfpA24 SER 1 HA -0.01 -0.01 0.38 -0.75 4.49 4.09 1cfpA24 SER 1 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 1cfpA24 SER 1 HB3 -0.01 0.06 0.15 -0.04 3.93 4.09 1cfpA24 GLU 2 H -0.02 0.19 -0.84 -0.55 8.60 7.38 1cfpA24 GLU 2 HA -0.02 0.01 0.27 -0.75 4.29 3.80 1cfpA24 GLU 2 HB2 -0.03 0.12 0.00 -0.04 2.09 2.14 1cfpA24 GLU 2 HB3 -0.03 0.01 -0.04 -0.04 1.99 1.89 1cfpA24 GLU 2 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.28 1cfpA24 GLU 2 HG3 -0.04 0.04 0.01 -0.04 2.34 2.31 1cfpA24 LEU 3 H -0.02 0.35 -0.63 -0.55 8.37 7.51 1cfpA24 LEU 3 HA -0.02 0.11 0.58 -0.75 4.35 4.26 1cfpA24 LEU 3 HB2 -0.02 -0.14 0.18 -0.04 1.64 1.62 1cfpA24 LEU 3 HB3 -0.03 0.02 0.05 -0.04 1.64 1.65 1cfpA24 LEU 3 HG -0.02 0.28 0.10 -0.04 1.64 1.96 1cfpA24 LEU 3 HD13 -0.02 0.00 0.01 -0.04 0.93 0.89 1cfpA24 LEU 3 HD23 -0.03 -0.01 -0.18 -0.04 0.89 0.63 1cfpA24 GLU 4 H -0.02 0.15 0.12 -0.55 8.60 8.31 1cfpA24 GLU 4 HA -0.02 0.03 0.38 -0.75 4.29 3.92 1cfpA24 GLU 4 HB2 -0.02 0.02 0.17 -0.04 2.09 2.21 1cfpA24 GLU 4 HB3 -0.01 0.00 0.17 -0.04 1.99 2.11 1cfpA24 GLU 4 HG2 -0.02 -0.01 0.06 -0.04 2.34 2.33 1cfpA24 GLU 4 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 1cfpA24 LYS 5 H -0.01 0.60 -0.33 -0.55 8.42 8.12 1cfpA24 LYS 5 HA -0.00 0.03 0.41 -0.75 4.32 4.00 1cfpA24 LYS 5 HB2 -0.01 0.07 -0.07 -0.04 1.87 1.82 1cfpA24 LYS 5 HB3 -0.00 -0.00 -0.01 -0.04 1.79 1.73 1cfpA24 LYS 5 HG2 -0.01 -0.12 -0.01 -0.04 1.46 1.28 1cfpA24 LYS 5 HG3 -0.01 -0.08 -0.37 -0.04 1.46 0.96 1cfpA24 LYS 5 HD2 -0.01 0.02 -0.07 -0.04 1.69 1.59 1cfpA24 LYS 5 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 1cfpA24 LYS 5 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.88 1cfpA24 LYS 5 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1cfpA24 ALA 6 H -0.01 0.35 -0.24 -0.55 8.40 7.96 1cfpA24 ALA 6 HA 0.02 -0.01 0.46 -0.75 4.34 4.05 1cfpA24 ALA 6 HB3 -0.00 0.01 0.26 -0.04 1.41 1.63 1cfpA24 VAL 7 H -0.01 1.26 -0.04 -0.55 8.24 8.90 1cfpA24 VAL 7 HA -0.01 -0.05 0.35 -0.75 4.13 3.67 1cfpA24 VAL 7 HB -0.02 0.08 0.12 -0.04 2.12 2.26 1cfpA24 VAL 7 HG13 -0.03 0.03 -0.06 -0.04 0.97 0.87 1cfpA24 VAL 7 HG23 -0.04 -0.03 -0.05 -0.04 0.95 0.79 1cfpA24 VAL 8 H 0.00 0.72 -0.15 -0.55 8.24 8.26 1cfpA24 VAL 8 HA 0.01 -0.04 0.37 -0.75 4.13 3.72 1cfpA24 VAL 8 HB 0.01 0.32 0.24 -0.04 2.12 2.65 1cfpA24 VAL 8 HG13 0.01 -0.03 -0.05 -0.04 0.97 0.86 1cfpA24 VAL 8 HG23 -0.00 0.04 0.07 -0.04 0.95 1.02 1cfpA24 ALA 9 H 0.03 0.42 -0.38 -0.55 8.40 7.92 1cfpA24 ALA 9 HA 0.05 -0.00 0.48 -0.75 4.34 4.11 1cfpA24 ALA 9 HB3 0.05 0.01 0.16 -0.04 1.41 1.59 1cfpA24 LEU 10 H 0.08 0.64 0.02 -0.55 8.37 8.57 1cfpA24 LEU 10 HA 0.29 -0.03 0.42 -0.75 4.35 4.27 1cfpA24 LEU 10 HB2 0.08 0.15 0.17 -0.04 1.64 1.99 1cfpA24 LEU 10 HB3 0.22 -0.10 0.08 -0.04 1.64 1.80 1cfpA24 LEU 10 HG 0.04 0.28 -0.11 -0.04 1.64 1.81 1cfpA24 LEU 10 HD13 -0.09 -0.02 -0.04 -0.04 0.93 0.73 1cfpA24 LEU 10 HD23 0.16 -0.03 -0.05 -0.04 0.89 0.94 1cfpA24 ILE 11 H 0.10 0.59 -0.36 -0.55 8.25 8.03 1cfpA24 ILE 11 HA 0.19 -0.05 0.37 -0.75 4.18 3.94 1cfpA24 ILE 11 HB 0.07 -0.06 0.08 -0.04 1.89 1.94 1cfpA24 ILE 11 HG12 0.05 -0.02 0.15 -0.04 1.49 1.62 1cfpA24 ILE 11 HG13 0.08 -0.04 0.10 -0.04 1.21 1.31 1cfpA24 ILE 11 HG23 0.01 0.04 0.07 -0.04 0.93 1.01 1cfpA24 ILE 11 HD13 0.10 -0.04 -0.17 -0.04 0.88 0.72 1cfpA24 ASP 12 H 0.13 0.42 -0.45 -0.55 8.40 7.95 1cfpA24 ASP 12 HA 0.08 0.03 0.46 -0.75 4.63 4.44 1cfpA24 ASP 12 HB2 0.07 0.16 0.30 -0.04 2.71 3.20 1cfpA24 ASP 12 HB3 0.07 -0.04 0.04 -0.04 2.70 2.73 1cfpA24 VAL 13 H 0.20 0.34 -0.18 -0.55 8.24 8.05 1cfpA24 VAL 13 HA 0.19 0.03 0.43 -0.75 4.13 4.02 1cfpA24 VAL 13 HB 0.27 0.08 0.29 -0.04 2.12 2.73 1cfpA24 VAL 13 HG13 -0.68 -0.02 -0.03 -0.04 0.97 0.20 1cfpA24 VAL 13 HG23 0.18 0.07 0.04 -0.04 0.95 1.21 1cfpA24 PHE 14 H 0.51 0.69 0.08 -0.55 8.34 9.07 1cfpA24 PHE 14 HA 0.16 -0.21 0.37 -0.75 4.62 4.18 1cfpA24 PHE 14 HB2 0.46 0.11 0.09 -0.04 3.15 3.77 1cfpA24 PHE 14 HB3 0.60 0.10 -0.08 -0.04 3.06 3.64 1cfpA24 PHE 14 HD2 -0.35 0.08 -0.08 -0.04 7.28 6.89 1cfpA24 PHE 14 HE2 -0.14 -0.03 -0.20 -0.04 7.38 6.97 1cfpA24 PHE 14 HZ 0.07 -0.10 -0.58 -0.04 7.32 6.68 1cfpA24 HIS 15 H 0.42 0.43 -0.54 -0.55 8.41 8.17 1cfpA24 HIS 15 HA 0.23 -0.00 0.30 -0.75 4.63 4.40 1cfpA24 HIS 15 HB2 0.15 0.09 0.17 -0.04 3.26 3.63 1cfpA24 HIS 15 HB3 0.14 0.20 0.22 -0.04 3.20 3.71 1cfpA24 HIS 15 HD2 0.09 -0.03 0.00 -0.04 6.97 6.99 1cfpA24 HIS 15 HE1 0.03 -0.02 -0.05 -0.04 7.75 7.66 1cfpA24 GLN 16 H 0.29 0.42 -0.36 -0.55 8.47 8.28 1cfpA24 GLN 16 HA 0.08 0.04 0.75 -0.75 4.36 4.48 1cfpA24 GLN 16 HB2 0.14 0.01 0.10 -0.04 2.15 2.36 1cfpA24 GLN 16 HB3 0.14 0.11 0.25 -0.04 2.02 2.48 1cfpA24 GLN 16 HG2 -0.30 -0.00 -0.31 -0.04 2.40 1.74 1cfpA24 GLN 16 HG3 -0.08 -0.02 0.02 -0.04 2.39 2.26 1cfpA24 GLN 16 HE21 -0.01 0.01 0.02 -0.04 6.97 6.94 1cfpA24 GLN 16 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.62 1cfpA24 TYR 17 H 0.22 0.64 0.19 -0.55 8.29 8.79 1cfpA24 TYR 17 HA -0.20 -0.03 0.35 -0.75 4.56 3.93 1cfpA24 TYR 17 HB2 -0.39 0.12 0.00 -0.04 3.06 2.75 1cfpA24 TYR 17 HB3 -0.61 -0.08 -0.04 -0.04 2.98 2.21 1cfpA24 TYR 17 HD2 -0.17 0.12 0.03 -0.04 7.15 7.09 1cfpA24 TYR 17 HE2 -0.07 0.00 -0.07 -0.04 6.85 6.67 1cfpA24 SER 18 H -0.63 -0.01 0.02 -0.55 8.46 7.30 1cfpA24 SER 18 HA -0.33 0.42 0.52 -0.75 4.49 4.35 1cfpA24 SER 18 HB2 -0.20 -0.34 0.02 -0.04 3.95 3.39 1cfpA24 SER 18 HB3 -1.40 -0.21 -0.12 -0.04 3.93 2.16 1cfpA24 GLY 19 H -0.12 -0.04 -1.28 -0.55 8.43 6.44 1cfpA24 GLY 19 HA2 -0.18 0.26 0.96 -0.51 4.01 4.55 1cfpA24 GLY 19 HA3 -0.14 0.13 0.34 -0.51 4.01 3.83 1cfpA24 ARG 20 H -0.08 0.12 0.44 -0.55 8.46 8.39 1cfpA24 ARG 20 HA -0.06 -0.07 0.42 -0.75 4.34 3.88 1cfpA24 ARG 20 HB2 -0.07 -0.09 0.12 -0.04 1.90 1.82 1cfpA24 ARG 20 HB3 -0.07 -0.23 0.32 -0.04 1.80 1.78 1cfpA24 ARG 20 HG2 -0.16 0.06 0.10 -0.04 1.67 1.63 1cfpA24 ARG 20 HG3 -0.13 -0.07 -0.28 -0.04 1.67 1.15 1cfpA24 ARG 20 HD2 -0.22 -0.05 -0.10 -0.04 3.22 2.81 1cfpA24 ARG 20 HD3 -0.40 -0.07 -0.37 -0.04 3.22 2.34 1cfpA24 GLU 21 H -0.12 0.12 -0.67 -0.55 8.60 7.38 1cfpA24 GLU 21 HA -0.08 0.08 0.57 -0.75 4.29 4.11 1cfpA24 GLU 21 HB2 -0.09 -0.06 -0.46 -0.04 2.09 1.44 1cfpA24 GLU 21 HB3 -0.09 -0.10 -0.07 -0.04 1.99 1.70 1cfpA24 GLU 21 HG2 -0.06 -0.05 0.12 -0.04 2.34 2.31 1cfpA24 GLU 21 HG3 -0.06 0.14 0.14 -0.04 2.34 2.52 1cfpA24 GLY 22 H -0.13 0.14 0.06 -0.55 8.43 7.96 1cfpA24 GLY 22 HA2 -0.09 -0.13 0.39 -0.51 4.01 3.67 1cfpA24 GLY 22 HA3 -0.12 0.00 0.42 -0.51 4.01 3.80 1cfpA24 ASP 23 H -0.08 0.23 0.42 -0.55 8.40 8.42 1cfpA24 ASP 23 HA -0.07 -0.03 0.34 -0.75 4.63 4.12 1cfpA24 ASP 23 HB2 -0.08 0.15 -0.09 -0.04 2.71 2.65 1cfpA24 ASP 23 HB3 -0.06 -0.14 0.15 -0.04 2.70 2.62 1cfpA24 LYS 24 H -0.10 -0.09 0.19 -0.55 8.42 7.87 1cfpA24 LYS 24 HA -0.27 0.20 0.77 -0.75 4.32 4.26 1cfpA24 LYS 24 HB2 -0.12 -0.11 0.18 -0.04 1.87 1.78 1cfpA24 LYS 24 HB3 -0.34 -0.02 0.02 -0.04 1.79 1.40 1cfpA24 LYS 24 HG2 -0.20 -0.03 0.03 -0.04 1.46 1.23 1cfpA24 LYS 24 HG3 -0.18 0.13 0.04 -0.04 1.46 1.40 1cfpA24 LYS 24 HD2 -0.07 0.02 -0.02 -0.04 1.69 1.59 1cfpA24 LYS 24 HD3 -0.06 -0.06 0.02 -0.04 1.68 1.54 1cfpA24 LYS 24 HE2 -0.03 0.02 0.00 -0.04 2.99 2.94 1cfpA24 LYS 24 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.92 1cfpA24 HIS 25 H -0.07 -0.11 0.08 -0.55 8.41 7.76 1cfpA24 HIS 25 HA -0.05 0.21 0.67 -0.75 4.63 4.70 1cfpA24 HIS 25 HB2 0.10 -0.06 0.08 -0.04 3.26 3.34 1cfpA24 HIS 25 HB3 -0.02 -0.13 0.19 -0.04 3.20 3.20 1cfpA24 HIS 25 HD2 0.16 -0.06 -0.09 -0.04 6.97 6.93 1cfpA24 HIS 25 HE1 0.13 -0.02 -0.04 -0.04 7.75 7.78 1cfpA24 LYS 26 H -0.13 0.70 0.14 -0.55 8.42 8.58 1cfpA24 LYS 26 HA -0.01 0.05 0.85 -0.75 4.32 4.46 1cfpA24 LYS 26 HB2 -0.02 -0.08 -0.32 -0.04 1.87 1.41 1cfpA24 LYS 26 HB3 -0.04 -0.01 -0.08 -0.04 1.79 1.62 1cfpA24 LYS 26 HG2 0.01 0.23 0.18 -0.04 1.46 1.84 1cfpA24 LYS 26 HG3 0.00 -0.05 0.02 -0.04 1.46 1.38 1cfpA24 LYS 26 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.55 1cfpA24 LYS 26 HD3 -0.02 0.13 0.16 -0.04 1.68 1.91 1cfpA24 LYS 26 HE2 -0.01 -0.01 0.23 -0.04 2.99 3.15 1cfpA24 LYS 26 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.87 1cfpA24 LEU 27 H 0.00 0.79 0.41 -0.55 8.37 9.03 1cfpA24 LEU 27 HA -0.08 0.18 0.64 -0.75 4.35 4.34 1cfpA24 LEU 27 HB2 0.01 -0.05 -0.51 -0.04 1.64 1.05 1cfpA24 LEU 27 HB3 0.03 -0.10 -0.16 -0.04 1.64 1.38 1cfpA24 LEU 27 HG -0.06 -0.07 0.03 -0.04 1.64 1.50 1cfpA24 LEU 27 HD13 -0.45 0.04 -0.38 -0.04 0.93 0.11 1cfpA24 LEU 27 HD23 0.06 -0.03 -0.26 -0.04 0.89 0.62 1cfpA24 LYS 28 H -0.02 0.12 0.22 -0.55 8.42 8.18 1cfpA24 LYS 28 HA -0.03 0.30 1.00 -0.75 4.32 4.84 1cfpA24 LYS 28 HB2 -0.03 -0.10 0.13 -0.04 1.87 1.83 1cfpA24 LYS 28 HB3 -0.03 0.03 0.12 -0.04 1.79 1.86 1cfpA24 LYS 28 HG2 -0.03 0.06 -0.05 -0.04 1.46 1.41 1cfpA24 LYS 28 HG3 -0.03 0.26 -0.25 -0.04 1.46 1.40 1cfpA24 LYS 28 HD2 -0.05 -0.08 -0.46 -0.04 1.69 1.06 1cfpA24 LYS 28 HD3 -0.04 -0.06 -0.06 -0.04 1.68 1.48 1cfpA24 LYS 28 HE2 -0.03 0.02 -0.07 -0.04 2.99 2.87 1cfpA24 LYS 28 HE3 -0.04 0.06 -0.15 -0.04 2.99 2.81 1cfpA24 LYS 29 H -0.06 0.30 0.20 -0.55 8.42 8.31 1cfpA24 LYS 29 HA -0.15 0.06 0.37 -0.75 4.32 3.84 1cfpA24 LYS 29 HB2 -0.07 -0.06 0.11 -0.04 1.87 1.81 1cfpA24 LYS 29 HB3 -0.11 0.29 0.17 -0.04 1.79 2.10 1cfpA24 LYS 29 HG2 -0.11 0.09 0.06 -0.04 1.46 1.47 1cfpA24 LYS 29 HG3 -0.11 0.02 0.18 -0.04 1.46 1.52 1cfpA24 LYS 29 HD2 -0.05 -0.09 -0.02 -0.04 1.69 1.49 1cfpA24 LYS 29 HD3 -0.05 -0.08 0.15 -0.04 1.68 1.66 1cfpA24 LYS 29 HE2 -0.05 0.17 0.07 -0.04 2.99 3.14 1cfpA24 LYS 29 HE3 -0.05 -0.11 -0.02 -0.04 2.99 2.77 1cfpA24 SER 30 H -0.04 -0.07 -0.73 -0.55 8.46 7.07 1cfpA24 SER 30 HA -0.02 0.15 0.49 -0.75 4.49 4.36 1cfpA24 SER 30 HB2 -0.03 -0.10 0.10 -0.04 3.95 3.88 1cfpA24 SER 30 HB3 -0.02 0.07 -0.00 -0.04 3.93 3.94 1cfpA24 GLU 31 H -0.02 0.05 0.11 -0.55 8.60 8.20 1cfpA24 GLU 31 HA 0.00 0.10 0.41 -0.75 4.29 4.04 1cfpA24 GLU 31 HB2 -0.02 -0.32 0.30 -0.04 2.09 2.01 1cfpA24 GLU 31 HB3 0.01 0.06 0.01 -0.04 1.99 2.03 1cfpA24 GLU 31 HG2 -0.07 0.07 0.07 -0.04 2.34 2.37 1cfpA24 GLU 31 HG3 -0.05 -0.02 0.07 -0.04 2.34 2.30 1cfpA24 LEU 32 H 0.01 0.59 -0.21 -0.55 8.37 8.21 1cfpA24 LEU 32 HA 0.14 -0.03 0.22 -0.75 4.35 3.92 1cfpA24 LEU 32 HB2 -0.02 -0.06 -0.19 -0.04 1.64 1.32 1cfpA24 LEU 32 HB3 -0.10 0.21 -0.02 -0.04 1.64 1.68 1cfpA24 LEU 32 HG 0.32 0.05 -0.18 -0.04 1.64 1.79 1cfpA24 LEU 32 HD13 0.27 -0.03 -0.14 -0.04 0.93 0.98 1cfpA24 LEU 32 HD23 -0.70 -0.01 -0.14 -0.04 0.89 0.01 1cfpA24 LYS 33 H 0.02 0.39 -0.44 -0.55 8.42 7.84 1cfpA24 LYS 33 HA 0.12 -0.01 0.34 -0.75 4.32 4.00 1cfpA24 LYS 33 HB2 0.01 0.11 0.21 -0.04 1.87 2.16 1cfpA24 LYS 33 HB3 0.04 0.13 0.19 -0.04 1.79 2.11 1cfpA24 LYS 33 HG2 0.04 0.03 0.00 -0.04 1.46 1.49 1cfpA24 LYS 33 HG3 0.07 -0.04 -0.13 -0.04 1.46 1.32 1cfpA24 LYS 33 HD2 0.06 -0.13 0.04 -0.04 1.69 1.62 1cfpA24 LYS 33 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 1cfpA24 LYS 33 HE2 0.08 0.07 -0.07 -0.04 2.99 3.03 1cfpA24 LYS 33 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.90 1cfpA24 GLU 34 H 0.07 0.39 -0.11 -0.55 8.60 8.40 1cfpA24 GLU 34 HA 0.08 -0.01 0.31 -0.75 4.29 3.92 1cfpA24 GLU 34 HB2 0.04 0.00 0.23 -0.04 2.09 2.32 1cfpA24 GLU 34 HB3 0.08 0.00 0.02 -0.04 1.99 2.04 1cfpA24 GLU 34 HG2 -0.07 -0.00 -0.02 -0.04 2.34 2.21 1cfpA24 GLU 34 HG3 0.02 -0.01 0.03 -0.04 2.34 2.33 1cfpA24 LEU 35 H 0.23 0.59 -0.30 -0.55 8.37 8.34 1cfpA24 LEU 35 HA 0.33 -0.02 0.33 -0.75 4.35 4.24 1cfpA24 LEU 35 HB2 0.13 -0.04 0.05 -0.04 1.64 1.74 1cfpA24 LEU 35 HB3 0.10 0.09 0.03 -0.04 1.64 1.82 1cfpA24 LEU 35 HG -1.33 0.01 0.05 -0.04 1.64 0.33 1cfpA24 LEU 35 HD13 -0.98 -0.04 -0.10 -0.04 0.93 -0.22 1cfpA24 LEU 35 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.70 1cfpA24 ILE 36 H 0.15 0.61 -0.33 -0.55 8.25 8.13 1cfpA24 ILE 36 HA 0.14 0.04 0.68 -0.75 4.18 4.29 1cfpA24 ILE 36 HB 0.06 0.02 0.04 -0.04 1.89 1.96 1cfpA24 ILE 36 HG12 0.16 0.19 0.26 -0.04 1.49 2.05 1cfpA24 ILE 36 HG13 0.14 -0.07 -0.07 -0.04 1.21 1.18 1cfpA24 ILE 36 HG23 -0.26 -0.03 0.02 -0.04 0.93 0.62 1cfpA24 ILE 36 HD13 0.20 -0.04 -0.15 -0.04 0.88 0.84 1cfpA24 ASN 37 H 0.16 0.70 0.06 -0.55 8.53 8.90 1cfpA24 ASN 37 HA 0.21 0.02 0.14 -0.75 4.76 4.38 1cfpA24 ASN 37 HB2 0.14 -0.05 -0.07 -0.04 2.88 2.86 1cfpA24 ASN 37 HB3 0.14 0.08 -0.05 -0.04 2.79 2.92 1cfpA24 ASN 37 HD21 0.06 -0.02 -0.19 -0.04 7.03 6.85 1cfpA24 ASN 37 HD22 0.09 -0.06 -0.03 -0.04 7.74 7.70 1cfpA24 ASN 38 H 0.16 0.30 -0.67 -0.55 8.53 7.77 1cfpA24 ASN 38 HA 0.09 0.06 0.48 -0.75 4.76 4.63 1cfpA24 ASN 38 HB2 0.23 0.13 0.08 -0.04 2.88 3.28 1cfpA24 ASN 38 HB3 0.18 -0.06 -0.06 -0.04 2.79 2.82 1cfpA24 ASN 38 HD21 0.16 -0.04 -0.09 -0.04 7.03 7.02 1cfpA24 ASN 38 HD22 -0.13 -0.05 -0.09 -0.04 7.74 7.44 1cfpA24 GLU 39 H 0.14 0.15 -0.32 -0.55 8.60 8.01 1cfpA24 GLU 39 HA 0.08 0.18 0.84 -0.75 4.29 4.64 1cfpA24 GLU 39 HB2 0.11 0.01 0.14 -0.04 2.09 2.31 1cfpA24 GLU 39 HB3 0.08 -0.03 0.05 -0.04 1.99 2.05 1cfpA24 GLU 39 HG2 0.09 -0.02 -0.05 -0.04 2.34 2.32 1cfpA24 GLU 39 HG3 0.11 0.02 -0.56 -0.04 2.34 1.87 1cfpA24 LEU 40 H 0.16 0.49 0.17 -0.55 8.37 8.64 1cfpA24 LEU 40 HA -0.02 0.11 0.68 -0.75 4.35 4.37 1cfpA24 LEU 40 HB2 0.44 0.27 0.27 -0.04 1.64 2.58 1cfpA24 LEU 40 HB3 -0.04 -0.15 0.18 -0.04 1.64 1.59 1cfpA24 LEU 40 HG 0.09 -0.01 -0.09 -0.04 1.64 1.59 1cfpA24 LEU 40 HD13 0.26 0.01 0.08 -0.04 0.93 1.24 1cfpA24 LEU 40 HD23 0.02 -0.00 0.01 -0.04 0.89 0.88 1cfpA24 SER 41 H 0.09 0.49 -0.34 -0.55 8.46 8.15 1cfpA24 SER 41 HA 0.11 0.16 0.30 -0.75 4.49 4.30 1cfpA24 SER 41 HB2 0.10 0.06 0.09 -0.04 3.95 4.16 1cfpA24 SER 41 HB3 0.09 -0.03 -0.07 -0.04 3.93 3.88 1cfpA24 HIS 42 H 0.21 0.07 -0.75 -0.55 8.41 7.38 1cfpA24 HIS 42 HA -0.11 0.01 0.31 -0.75 4.63 4.10 1cfpA24 HIS 42 HB2 -0.51 0.04 0.01 -0.04 3.26 2.77 1cfpA24 HIS 42 HB3 -0.41 -0.03 -0.09 -0.04 3.20 2.64 1cfpA24 HIS 42 HD2 -0.07 -0.07 -0.04 -0.04 6.97 6.76 1cfpA24 HIS 42 HE1 -0.04 0.03 -0.01 -0.04 7.75 7.68 1cfpA24 PHE 43 H -0.10 0.76 -0.21 -0.55 8.34 8.24 1cfpA24 PHE 43 HA 0.07 -0.03 0.44 -0.75 4.62 4.35 1cfpA24 PHE 43 HB2 0.08 0.12 -0.13 -0.04 3.15 3.18 1cfpA24 PHE 43 HB3 0.08 0.01 -0.03 -0.04 3.06 3.08 1cfpA24 PHE 43 HD2 0.06 0.05 -0.05 -0.04 7.28 7.30 1cfpA24 PHE 43 HE2 0.01 0.00 -0.10 -0.04 7.38 7.25 1cfpA24 PHE 43 HZ -0.01 0.08 -0.18 -0.04 7.32 7.17 1cfpA24 LEU 44 H 0.14 0.56 -0.31 -0.55 8.37 8.22 1cfpA24 LEU 44 HA 0.11 -0.01 0.32 -0.75 4.35 4.02 1cfpA24 LEU 44 HB2 0.08 0.00 0.28 -0.04 1.64 1.97 1cfpA24 LEU 44 HB3 0.05 -0.06 0.08 -0.04 1.64 1.67 1cfpA24 LEU 44 HG 0.05 -0.01 -0.00 -0.04 1.64 1.63 1cfpA24 LEU 44 HD13 0.07 -0.01 0.04 -0.04 0.93 0.99 1cfpA24 LEU 44 HD23 0.04 -0.01 0.02 -0.04 0.89 0.90 1cfpA24 GLU 45 H 0.05 0.24 -0.35 -0.55 8.60 8.00 1cfpA24 GLU 45 HA 0.03 0.15 0.60 -0.75 4.29 4.32 1cfpA24 GLU 45 HB2 -0.01 0.06 0.13 -0.04 2.09 2.23 1cfpA24 GLU 45 HB3 -0.00 -0.30 0.04 -0.04 1.99 1.68 1cfpA24 GLU 45 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.28 1cfpA24 GLU 45 HG3 0.01 0.08 0.05 -0.04 2.34 2.44 1cfpA24 GLU 46 H 0.11 0.14 -0.12 -0.55 8.60 8.18 1cfpA24 GLU 46 HA 0.27 -0.07 0.31 -0.75 4.29 4.04 1cfpA24 GLU 46 HB2 0.14 0.23 -0.22 -0.04 2.09 2.20 1cfpA24 GLU 46 HB3 0.09 0.21 -0.05 -0.04 1.99 2.20 1cfpA24 GLU 46 HG2 0.10 -0.03 0.14 -0.04 2.34 2.51 1cfpA24 GLU 46 HG3 0.20 -0.08 0.11 -0.04 2.34 2.53 1cfpA24 ILE 47 H 0.03 -0.07 -0.73 -0.55 8.25 6.94 1cfpA24 ILE 47 HA 0.03 0.21 0.73 -0.75 4.18 4.40 1cfpA24 ILE 47 HB 0.02 0.23 -0.09 -0.04 1.89 2.00 1cfpA24 ILE 47 HG12 0.02 0.04 0.01 -0.04 1.49 1.52 1cfpA24 ILE 47 HG13 0.00 0.01 -0.03 -0.04 1.21 1.14 1cfpA24 ILE 47 HG23 -0.02 -0.05 -0.12 -0.04 0.93 0.70 1cfpA24 ILE 47 HD13 0.00 -0.02 -0.13 -0.04 0.88 0.69 1cfpA24 LYS 48 H -0.03 0.06 0.02 -0.55 8.42 7.91 1cfpA24 LYS 48 HA -0.06 0.07 0.31 -0.75 4.32 3.89 1cfpA24 LYS 48 HB2 -0.13 -0.01 -0.05 -0.04 1.87 1.64 1cfpA24 LYS 48 HB3 -0.22 0.03 0.08 -0.04 1.79 1.64 1cfpA24 LYS 48 HG2 -0.11 0.05 0.18 -0.04 1.46 1.54 1cfpA24 LYS 48 HG3 -0.32 0.00 0.08 -0.04 1.46 1.17 1cfpA24 LYS 48 HD2 -0.13 0.05 0.03 -0.04 1.69 1.60 1cfpA24 LYS 48 HD3 -0.07 -0.09 -0.03 -0.04 1.68 1.46 1cfpA24 LYS 48 HE2 -0.05 0.03 -0.01 -0.04 2.99 2.93 1cfpA24 LYS 48 HE3 -0.07 -0.01 0.05 -0.04 2.99 2.92 1cfpA24 GLU 49 H 0.01 0.01 -1.18 -0.55 8.60 6.90 1cfpA24 GLU 49 HA 0.01 0.17 0.75 -0.75 4.29 4.48 1cfpA24 GLU 49 HB2 0.06 -0.07 -0.03 -0.04 2.09 2.01 1cfpA24 GLU 49 HB3 -0.00 0.09 -0.23 -0.04 1.99 1.81 1cfpA24 GLU 49 HG2 -0.01 -0.09 -0.27 -0.04 2.34 1.93 1cfpA24 GLU 49 HG3 0.23 0.01 -0.08 -0.04 2.34 2.46 1cfpA24 GLN 50 H 0.02 0.26 0.01 -0.55 8.47 8.21 1cfpA24 GLN 50 HA 0.04 0.20 0.47 -0.75 4.36 4.32 1cfpA24 GLN 50 HB2 0.01 -0.07 0.22 -0.04 2.15 2.26 1cfpA24 GLN 50 HB3 0.02 0.04 0.05 -0.04 2.02 2.08 1cfpA24 GLN 50 HG2 0.02 0.06 0.08 -0.04 2.40 2.52 1cfpA24 GLN 50 HG3 0.01 0.14 0.09 -0.04 2.39 2.59 1cfpA24 GLN 50 HE21 0.01 0.01 0.02 -0.04 6.97 6.98 1cfpA24 GLN 50 HE22 0.01 -0.00 0.01 -0.04 7.69 7.67 1cfpA24 GLU 51 H 0.00 0.17 0.06 -0.55 8.60 8.28 1cfpA24 GLU 51 HA -0.01 0.07 0.37 -0.75 4.29 3.97 1cfpA24 GLU 51 HB2 -0.03 0.01 0.16 -0.04 2.09 2.19 1cfpA24 GLU 51 HB3 -0.07 0.04 0.07 -0.04 1.99 1.99 1cfpA24 GLU 51 HG2 -0.11 0.01 -0.08 -0.04 2.34 2.12 1cfpA24 GLU 51 HG3 -0.05 -0.02 0.09 -0.04 2.34 2.32 1cfpA24 VAL 52 H 0.02 0.04 -0.70 -0.55 8.24 7.05 1cfpA24 VAL 52 HA 0.01 0.07 0.53 -0.75 4.13 3.98 1cfpA24 VAL 52 HB 0.18 0.11 -0.04 -0.04 2.12 2.32 1cfpA24 VAL 52 HG13 0.25 -0.03 0.01 -0.04 0.97 1.16 1cfpA24 VAL 52 HG23 -0.01 -0.02 -0.21 -0.04 0.95 0.67 1cfpA24 VAL 53 H 0.08 0.41 -0.18 -0.55 8.24 8.01 1cfpA24 VAL 53 HA 0.11 -0.04 0.43 -0.75 4.13 3.87 1cfpA24 VAL 53 HB 0.06 0.12 0.32 -0.04 2.12 2.58 1cfpA24 VAL 53 HG13 0.06 -0.02 0.01 -0.04 0.97 0.98 1cfpA24 VAL 53 HG23 0.15 -0.07 0.06 -0.04 0.95 1.05 1cfpA24 ASP 54 H 0.04 0.38 -0.43 -0.55 8.40 7.84 1cfpA24 ASP 54 HA 0.03 0.05 0.42 -0.75 4.63 4.37 1cfpA24 ASP 54 HB2 0.01 -0.05 0.05 -0.04 2.71 2.68 1cfpA24 ASP 54 HB3 0.01 0.24 0.23 -0.04 2.70 3.14 1cfpA24 LYS 55 H 0.03 0.37 -0.08 -0.55 8.42 8.18 1cfpA24 LYS 55 HA 0.06 0.06 0.54 -0.75 4.32 4.22 1cfpA24 LYS 55 HB2 0.04 0.02 0.33 -0.04 1.87 2.22 1cfpA24 LYS 55 HB3 0.14 0.06 0.09 -0.04 1.79 2.05 1cfpA24 LYS 55 HG2 0.16 0.00 0.04 -0.04 1.46 1.62 1cfpA24 LYS 55 HG3 0.06 -0.03 0.01 -0.04 1.46 1.46 1cfpA24 LYS 55 HD2 -0.03 0.17 0.17 -0.04 1.69 1.96 1cfpA24 LYS 55 HD3 -0.13 -0.01 0.03 -0.04 1.68 1.52 1cfpA24 LYS 55 HE2 -0.03 -0.03 0.00 -0.04 2.99 2.89 1cfpA24 LYS 55 HE3 -0.05 -0.04 0.02 -0.04 2.99 2.88 1cfpA24 VAL 56 H 0.04 0.57 0.22 -0.55 8.24 8.53 1cfpA24 VAL 56 HA 0.05 -0.01 0.26 -0.75 4.13 3.67 1cfpA24 VAL 56 HB 0.00 0.09 0.12 -0.04 2.12 2.29 1cfpA24 VAL 56 HG13 -0.25 -0.04 -0.12 -0.04 0.97 0.51 1cfpA24 VAL 56 HG23 -0.08 -0.09 0.12 -0.04 0.95 0.86 1cfpA24 MET 57 H 0.05 0.34 -0.72 -0.55 8.47 7.60 1cfpA24 MET 57 HA 0.03 -0.04 0.47 -0.75 4.52 4.22 1cfpA24 MET 57 HB2 0.03 0.26 0.15 -0.04 2.15 2.55 1cfpA24 MET 57 HB3 0.02 -0.11 0.02 -0.04 2.03 1.92 1cfpA24 MET 57 HG2 0.04 -0.09 0.09 -0.04 2.63 2.63 1cfpA24 MET 57 HG3 0.04 -0.03 0.06 -0.04 2.56 2.59 1cfpA24 MET 57 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.06 1cfpA24 GLU 58 H 0.05 0.42 -0.17 -0.55 8.60 8.35 1cfpA24 GLU 58 HA 0.01 -0.01 0.38 -0.75 4.29 3.92 1cfpA24 GLU 58 HB2 0.02 -0.09 0.13 -0.04 2.09 2.11 1cfpA24 GLU 58 HB3 0.03 0.33 0.38 -0.04 1.99 2.69 1cfpA24 GLU 58 HG2 0.05 -0.11 0.08 -0.04 2.34 2.32 1cfpA24 GLU 58 HG3 0.06 0.01 0.04 -0.04 2.34 2.41 1cfpA24 THR 59 H 0.09 0.41 -0.42 -0.55 8.28 7.82 1cfpA24 THR 59 HA 0.00 0.12 0.64 -0.75 4.39 4.39 1cfpA24 THR 59 HB 0.36 0.09 -0.00 -0.04 4.32 4.73 1cfpA24 THR 59 HG23 0.13 -0.03 -0.07 -0.04 1.22 1.20 1cfpA24 LEU 60 H -0.04 0.42 -0.06 -0.55 8.37 8.13 1cfpA24 LEU 60 HA -0.45 -0.01 0.63 -0.75 4.35 3.77 1cfpA24 LEU 60 HB2 -0.29 0.33 0.19 -0.04 1.64 1.83 1cfpA24 LEU 60 HB3 -0.17 0.02 0.01 -0.04 1.64 1.46 1cfpA24 LEU 60 HG -1.77 -0.07 -0.04 -0.04 1.64 -0.27 1cfpA24 LEU 60 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.79 1cfpA24 LEU 60 HD23 -0.30 0.03 0.22 -0.04 0.89 0.81 1cfpA24 ASP 61 H -0.06 0.57 -0.23 -0.55 8.40 8.13 1cfpA24 ASP 61 HA -0.05 0.03 0.61 -0.75 4.63 4.47 1cfpA24 ASP 61 HB2 -0.02 -0.02 0.07 -0.04 2.71 2.70 1cfpA24 ASP 61 HB3 -0.02 0.07 -0.01 -0.04 2.70 2.70 1cfpA24 SER 62 H -0.07 0.17 -0.53 -0.55 8.46 7.48 1cfpA24 SER 62 HA -0.03 0.06 0.29 -0.75 4.49 4.06 1cfpA24 SER 62 HB2 -0.04 0.00 -0.00 -0.04 3.95 3.87 1cfpA24 SER 62 HB3 -0.05 0.11 0.08 -0.04 3.93 4.03 1cfpA24 ASP 63 H -0.06 -0.03 -0.92 -0.55 8.40 6.85 1cfpA24 ASP 63 HA -0.04 -0.14 0.29 -0.75 4.63 3.99 1cfpA24 ASP 63 HB2 -0.03 0.26 -0.21 -0.04 2.71 2.69 1cfpA24 ASP 63 HB3 -0.02 0.18 0.05 -0.04 2.70 2.87 1cfpA24 GLY 64 H -0.03 0.04 0.08 -0.55 8.43 7.98 1cfpA24 GLY 64 HA2 -0.02 -0.08 0.33 -0.51 4.01 3.73 1cfpA24 GLY 64 HA3 -0.02 0.08 0.34 -0.51 4.01 3.90 1cfpA24 ASP 65 H -0.03 -0.04 -0.22 -0.55 8.40 7.57 1cfpA24 ASP 65 HA -0.02 0.02 0.33 -0.75 4.63 4.21 1cfpA24 ASP 65 HB2 -0.02 0.26 0.40 -0.04 2.71 3.31 1cfpA24 ASP 65 HB3 -0.03 0.10 -0.51 -0.04 2.70 2.22 1cfpA24 GLY 66 H -0.04 0.18 -0.18 -0.55 8.43 7.84 1cfpA24 GLY 66 HA2 -0.03 0.11 0.34 -0.51 4.01 3.91 1cfpA24 GLY 66 HA3 -0.06 0.01 0.32 -0.51 4.01 3.76 1cfpA24 GLU 67 H -0.01 0.39 0.42 -0.55 8.60 8.86 1cfpA24 GLU 67 HA -0.01 0.05 0.67 -0.75 4.29 4.24 1cfpA24 GLU 67 HB2 -0.00 -0.00 0.12 -0.04 2.09 2.17 1cfpA24 GLU 67 HB3 -0.00 0.18 0.21 -0.04 1.99 2.33 1cfpA24 GLU 67 HG2 0.01 -0.04 0.24 -0.04 2.34 2.51 1cfpA24 GLU 67 HG3 0.01 -0.04 0.00 -0.04 2.34 2.28 1cfpA24 CYS 68 H 0.01 0.38 0.23 -0.55 8.50 8.57 1cfpA24 CYS 68 HA 0.07 0.00 0.59 -0.75 4.58 4.49 1cfpA24 CYS 68 HB2 0.05 -0.13 -0.28 -0.04 2.97 2.57 1cfpA24 CYS 68 HB3 0.15 -0.07 -0.15 -0.04 2.97 2.86 1cfpA24 ASP 69 H 0.12 0.09 0.29 -0.55 8.40 8.35 1cfpA24 ASP 69 HA 0.29 0.19 0.52 -0.75 4.63 4.87 1cfpA24 ASP 69 HB2 -0.02 0.26 0.16 -0.04 2.71 3.07 1cfpA24 ASP 69 HB3 0.03 0.01 -0.13 -0.04 2.70 2.57 1cfpA24 PHE 70 H -1.03 0.33 0.05 -0.55 8.34 7.13 1cfpA24 PHE 70 HA -1.61 0.04 0.29 -0.75 4.62 2.58 1cfpA24 PHE 70 HB2 -0.18 -0.03 0.01 -0.04 3.15 2.90 1cfpA24 PHE 70 HB3 -0.29 0.06 0.00 -0.04 3.06 2.79 1cfpA24 PHE 70 HD2 -0.26 -0.03 0.03 -0.04 7.28 6.98 1cfpA24 PHE 70 HE2 0.21 0.04 -0.00 -0.04 7.38 7.59 1cfpA24 PHE 70 HZ -0.46 0.09 0.01 -0.04 7.32 6.92 1cfpA24 GLN 71 H 0.01 -0.01 -0.57 -0.55 8.47 7.36 1cfpA24 GLN 71 HA -0.06 0.09 0.46 -0.75 4.36 4.09 1cfpA24 GLN 71 HB2 -0.00 0.06 0.05 -0.04 2.15 2.22 1cfpA24 GLN 71 HB3 0.02 -0.03 0.10 -0.04 2.02 2.07 1cfpA24 GLN 71 HG2 -0.00 -0.01 -0.40 -0.04 2.40 1.95 1cfpA24 GLN 71 HG3 0.00 0.06 -0.03 -0.04 2.39 2.38 1cfpA24 GLN 71 HE21 0.01 0.04 -0.03 -0.04 6.97 6.94 1cfpA24 GLN 71 HE22 0.02 0.08 0.04 -0.04 7.69 7.79 1cfpA24 GLU 72 H 0.04 0.12 0.15 -0.55 8.60 8.36 1cfpA24 GLU 72 HA 0.06 0.07 0.38 -0.75 4.29 4.05 1cfpA24 GLU 72 HB2 0.15 -0.21 0.26 -0.04 2.09 2.25 1cfpA24 GLU 72 HB3 0.11 0.05 -0.04 -0.04 1.99 2.07 1cfpA24 GLU 72 HG2 0.04 0.03 0.06 -0.04 2.34 2.43 1cfpA24 GLU 72 HG3 0.05 0.08 0.22 -0.04 2.34 2.64 1cfpA24 PHE 73 H 0.34 0.16 -0.22 -0.55 8.34 8.07 1cfpA24 PHE 73 HA 0.18 -0.00 0.25 -0.75 4.62 4.29 1cfpA24 PHE 73 HB2 0.40 -0.01 -0.07 -0.04 3.15 3.43 1cfpA24 PHE 73 HB3 0.25 0.03 -0.15 -0.04 3.06 3.15 1cfpA24 PHE 73 HD2 -0.07 -0.04 -0.10 -0.04 7.28 7.02 1cfpA24 PHE 73 HE2 0.05 0.02 -0.04 -0.04 7.38 7.37 1cfpA24 PHE 73 HZ 0.02 0.02 -0.03 -0.04 7.32 7.29 1cfpA24 MET 74 H -0.41 0.30 -0.37 -0.55 8.47 7.44 1cfpA24 MET 74 HA -0.64 0.01 0.43 -0.75 4.52 3.56 1cfpA24 MET 74 HB2 -0.30 0.15 0.17 -0.04 2.15 2.12 1cfpA24 MET 74 HB3 -0.29 -0.03 0.06 -0.04 2.03 1.72 1cfpA24 MET 74 HG2 -1.03 -0.03 -0.00 -0.04 2.63 1.52 1cfpA24 MET 74 HG3 -1.01 0.03 0.06 -0.04 2.56 1.60 1cfpA24 MET 74 HE3 -0.16 -0.01 -0.01 -0.04 2.10 1.88 1cfpA24 ALA 75 H -0.08 0.51 -0.13 -0.55 8.40 8.16 1cfpA24 ALA 75 HA -0.04 0.02 0.43 -0.75 4.34 3.99 1cfpA24 ALA 75 HB3 0.02 -0.02 0.10 -0.04 1.41 1.46 1cfpA24 PHE 76 H 0.18 0.55 0.11 -0.55 8.34 8.63 1cfpA24 PHE 76 HA -0.06 0.04 0.36 -0.75 4.62 4.21 1cfpA24 PHE 76 HB2 -0.01 -0.01 -0.02 -0.04 3.15 3.07 1cfpA24 PHE 76 HB3 0.03 -0.01 -0.07 -0.04 3.06 2.97 1cfpA24 PHE 76 HD2 -0.01 -0.02 -0.14 -0.04 7.28 7.07 1cfpA24 PHE 76 HE2 -0.08 0.14 -0.08 -0.04 7.38 7.31 1cfpA24 PHE 76 HZ -0.16 0.04 -0.07 -0.04 7.32 7.09 1cfpA24 VAL 77 H 0.08 0.49 -0.15 -0.55 8.24 8.10 1cfpA24 VAL 77 HA -0.31 -0.06 0.30 -0.75 4.13 3.32 1cfpA24 VAL 77 HB 0.20 0.11 0.16 -0.04 2.12 2.54 1cfpA24 VAL 77 HG13 -0.13 -0.05 -0.03 -0.04 0.97 0.72 1cfpA24 VAL 77 HG23 0.11 -0.03 -0.03 -0.04 0.95 0.96 1cfpA24 ALA 78 H -0.11 0.40 -0.58 -0.55 8.40 7.55 1cfpA24 ALA 78 HA -0.10 -0.04 0.42 -0.75 4.34 3.86 1cfpA24 ALA 78 HB3 -0.05 0.08 0.14 -0.04 1.41 1.55 1cfpA24 MET 79 H -0.22 0.43 -0.06 -0.55 8.47 8.07 1cfpA24 MET 79 HA -0.32 -0.01 0.34 -0.75 4.52 3.78 1cfpA24 MET 79 HB2 -0.08 0.06 0.14 -0.04 2.15 2.23 1cfpA24 MET 79 HB3 -0.11 -0.01 0.09 -0.04 2.03 1.96 1cfpA24 MET 79 HG2 -0.15 0.01 0.02 -0.04 2.63 2.47 1cfpA24 MET 79 HG3 0.03 -0.04 -0.04 -0.04 2.56 2.47 1cfpA24 MET 79 HE3 -0.07 -0.01 -0.00 -0.04 2.10 1.99 1cfpA24 ILE 80 H -0.55 0.65 -0.35 -0.55 8.25 7.46 1cfpA24 ILE 80 HA -0.35 -0.01 0.51 -0.75 4.18 3.57 1cfpA24 ILE 80 HB -0.35 0.06 0.22 -0.04 1.89 1.78 1cfpA24 ILE 80 HG12 -1.74 -0.02 -0.08 -0.04 1.49 -0.40 1cfpA24 ILE 80 HG13 -1.67 0.32 -0.28 -0.04 1.21 -0.46 1cfpA24 ILE 80 HG23 -0.61 -0.02 -0.06 -0.04 0.93 0.19 1cfpA24 ILE 80 HD13 -0.61 -0.03 -0.13 -0.04 0.88 0.07 1cfpA24 THR 81 H -0.17 0.58 0.12 -0.55 8.28 8.26 1cfpA24 THR 81 HA 0.17 -0.04 0.38 -0.75 4.39 4.15 1cfpA24 THR 81 HB 0.19 0.11 0.11 -0.04 4.32 4.69 1cfpA24 THR 81 HG23 0.55 -0.03 0.04 -0.04 1.22 1.73 1cfpA24 THR 82 H -0.57 0.58 -0.43 -0.55 8.28 7.32 1cfpA24 THR 82 HA -0.91 -0.05 0.34 -0.75 4.39 3.02 1cfpA24 THR 82 HB -0.54 -0.03 -0.04 -0.04 4.32 3.67 1cfpA24 THR 82 HG23 -1.03 -0.08 -0.19 -0.04 1.22 -0.12 1cfpA24 ALA 83 H 0.05 0.41 -0.39 -0.55 8.40 7.93 1cfpA24 ALA 83 HA -0.48 -0.03 0.28 -0.75 4.34 3.36 1cfpA24 ALA 83 HB3 0.00 0.04 0.15 -0.04 1.41 1.56 1cfpA24 CYS 84 H 0.03 0.42 -0.76 -0.55 8.50 7.64 1cfpA24 CYS 84 HA -0.02 -0.09 0.29 -0.75 4.58 4.01 1cfpA24 CYS 84 HB2 0.19 0.28 0.22 -0.04 2.97 3.61 1cfpA24 CYS 84 HB3 0.15 -0.09 0.14 -0.04 2.97 3.13 1cfpA24 HIS 85 H 0.03 0.20 0.08 -0.55 8.41 8.16 1cfpA24 HIS 85 HA -0.08 0.09 0.25 -0.75 4.63 4.13 1cfpA24 HIS 85 HB2 -0.00 -0.04 -0.72 -0.04 3.26 2.46 1cfpA24 HIS 85 HB3 -0.00 -0.09 -0.03 -0.04 3.20 3.04 1cfpA24 HIS 85 HD2 -0.06 -0.07 0.10 -0.04 6.97 6.89 1cfpA24 HIS 85 HE1 -0.02 -0.06 0.06 -0.04 7.75 7.67 1cfpA24 GLU 86 H 0.03 0.17 0.13 -0.55 8.60 8.38 1cfpA24 GLU 86 HA 0.01 0.08 0.34 -0.75 4.29 3.96 1cfpA24 GLU 86 HB2 0.10 -0.01 -0.34 -0.04 2.09 1.79 1cfpA24 GLU 86 HB3 0.23 0.13 0.35 -0.04 1.99 2.66 1cfpA24 GLU 86 HG2 0.11 0.03 0.15 -0.04 2.34 2.60 1cfpA24 GLU 86 HG3 0.06 0.04 0.06 -0.04 2.34 2.46 1cfpA24 PHE 87 H 0.30 0.12 0.20 -0.55 8.34 8.41 1cfpA24 PHE 87 HA 0.01 0.05 0.34 -0.75 4.62 4.26 1cfpA24 PHE 87 HB2 -0.10 0.03 0.06 -0.04 3.15 3.10 1cfpA24 PHE 87 HB3 -0.06 -0.03 0.18 -0.04 3.06 3.10 1cfpA24 PHE 87 HD2 -0.25 -0.01 -0.08 -0.04 7.28 6.90 1cfpA24 PHE 87 HE2 -1.93 0.01 -0.02 -0.04 7.38 5.40 1cfpA24 PHE 87 HZ -0.23 0.02 -0.03 -0.04 7.32 7.05 1cfpA24 PHE 88 H -2.45 0.17 -0.37 -0.55 8.34 5.13 1cfpA24 PHE 88 HA -0.43 0.08 0.40 -0.75 4.62 3.92 1cfpA24 PHE 88 HB2 -1.41 -0.05 0.05 -0.04 3.15 1.70 1cfpA24 PHE 88 HB3 -0.30 0.19 0.06 -0.04 3.06 2.97 1cfpA24 PHE 88 HD2 0.12 0.12 -0.13 -0.04 7.28 7.34 1cfpA24 PHE 88 HE2 0.17 -0.03 -0.05 -0.04 7.38 7.43 1cfpA24 PHE 88 HZ 0.12 -0.04 -0.01 -0.04 7.32 7.35 1cfpA24 GLU 89 H -0.17 0.55 -0.81 -0.55 8.60 7.62 1cfpA24 GLU 89 HA 0.07 -0.09 0.19 -0.75 4.29 3.70 1cfpA24 GLU 89 HB2 0.03 -0.17 0.10 -0.04 2.09 2.01 1cfpA24 GLU 89 HB3 0.02 0.04 0.00 -0.04 1.99 2.02 1cfpA24 GLU 89 HG2 0.06 0.01 -0.32 -0.04 2.34 2.05 1cfpA24 GLU 89 HG3 0.09 -0.06 -0.05 -0.04 2.34 2.28 1cfpA24 HIS 90 H 0.19 0.10 0.10 -0.55 8.41 8.25 1cfpA24 HIS 90 HA -0.03 0.05 0.34 -0.75 4.63 4.23 1cfpA24 HIS 90 HB2 -0.02 -0.13 0.13 -0.04 3.26 3.19 1cfpA24 HIS 90 HB3 -0.03 -0.03 0.01 -0.04 3.20 3.11 1cfpA24 HIS 90 HD2 -0.11 0.40 -0.07 -0.04 6.97 7.15 1cfpA24 HIS 90 HE1 -0.08 -0.05 -0.03 -0.04 7.75 7.54 1cfpA24 GLU 91 H 0.12 0.06 -0.18 -0.55 8.60 8.05 1cfpA24 GLU 91 HA 0.05 0.25 0.63 -0.75 4.29 4.46 1cfpA24 GLU 91 HB2 0.05 -0.04 0.03 -0.04 2.09 2.09 1cfpA24 GLU 91 HB3 0.03 -0.00 0.03 -0.04 1.99 2.01 1cfpA24 GLU 91 HG2 0.03 0.02 -0.03 -0.04 2.34 2.32 1cfpA24 GLU 91 HG3 0.05 0.01 -0.26 -0.04 2.34 2.11