============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 13 0.900 5.244 -5.522 7.098 -99.200 -91.000 PHE 16 1.000 -4.550 -2.705 4.410 -99.200 -91.000 TRP 19 1.040 -15.777 -4.506 -1.433 -99.200 -91.000 TRP6 19 1.020 -15.793 -3.583 0.741 -99.200 -91.000 TYR 29 0.840 -0.483 -11.157 1.905 -99.200 -91.000 PHE 31 1.000 4.125 -6.430 0.910 -99.200 -91.000 PHE 33 1.000 8.706 -1.923 0.377 -99.200 -91.000 PHE 39 1.000 -1.456 -2.774 -5.132 -99.200 -91.000 TYR 51 0.840 -1.263 -11.005 -8.655 -99.200 -91.000 HIS 53 0.900 2.421 -9.739 -15.342 -99.200 -91.000 TYR 54 0.840 6.201 -10.660 -8.169 -99.200 -91.000 TYR 62 0.840 -0.899 7.851 -4.419 -99.200 -91.000 HIS 67 0.900 -14.980 9.068 0.613 -99.200 -91.000 PHE 86 1.000 -5.579 -0.407 -4.166 -99.200 -91.000 PHE 93 1.000 -11.207 -10.788 13.242 -99.200 -91.000 TYR 98 0.840 -8.670 2.077 18.005 -99.200 -91.000 TRP 103 1.040 -1.426 0.513 7.403 -99.200 -91.000 TRP6 103 1.020 -0.235 0.184 5.392 -99.200 -91.000 TYR 114 0.840 12.994 10.083 3.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fhoA9 MET 1 HA -0.00 -0.01 0.13 -0.75 4.52 3.89 1fhoA9 MET 1 HB2 0.00 -0.01 0.03 -0.04 2.15 2.13 1fhoA9 MET 1 HB3 0.00 -0.04 -0.03 -0.04 2.03 1.92 1fhoA9 MET 1 HG2 0.00 0.03 -0.12 -0.04 2.63 2.50 1fhoA9 MET 1 HG3 0.00 -0.00 0.03 -0.04 2.56 2.55 1fhoA9 MET 1 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 1fhoA9 GLY 2 H 0.00 0.18 0.02 -0.55 8.43 8.08 1fhoA9 GLY 2 HA2 0.00 0.07 0.43 -0.51 4.01 4.00 1fhoA9 GLY 2 HA3 0.01 -0.04 0.38 -0.51 4.01 3.84 1fhoA9 ASP 3 H 0.01 0.17 0.04 -0.55 8.40 8.07 1fhoA9 ASP 3 HA 0.00 0.18 0.71 -0.75 4.63 4.77 1fhoA9 ASP 3 HB2 0.01 0.09 -0.14 -0.04 2.71 2.64 1fhoA9 ASP 3 HB3 0.02 -0.02 0.11 -0.04 2.70 2.77 1fhoA9 THR 4 H -0.00 0.27 -0.06 -0.55 8.28 7.94 1fhoA9 THR 4 HA -0.01 0.21 0.89 -0.75 4.39 4.73 1fhoA9 THR 4 HB -0.02 0.03 0.15 -0.04 4.32 4.45 1fhoA9 THR 4 HG23 -0.01 0.02 0.01 -0.04 1.22 1.19 1fhoA9 GLY 5 H -0.01 0.21 -0.37 -0.55 8.43 7.71 1fhoA9 GLY 5 HA2 -0.04 0.19 0.59 -0.51 4.01 4.25 1fhoA9 GLY 5 HA3 -0.02 0.06 0.26 -0.51 4.01 3.80 1fhoA9 LYS 6 H -0.03 0.09 -0.29 -0.55 8.42 7.63 1fhoA9 LYS 6 HA -0.09 0.17 0.47 -0.75 4.32 4.13 1fhoA9 LYS 6 HB2 -0.03 -0.03 0.08 -0.04 1.87 1.86 1fhoA9 LYS 6 HB3 -0.04 0.10 0.16 -0.04 1.79 1.97 1fhoA9 LYS 6 HG2 -0.08 0.10 -0.02 -0.04 1.46 1.42 1fhoA9 LYS 6 HG3 -0.03 -0.11 -0.03 -0.04 1.46 1.25 1fhoA9 LYS 6 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.65 1fhoA9 LYS 6 HD3 -0.02 0.09 0.05 -0.04 1.68 1.76 1fhoA9 LYS 6 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 1fhoA9 LYS 6 HE3 0.04 -0.05 0.01 -0.04 2.99 2.95 1fhoA9 LEU 7 H -0.08 0.43 -1.18 -0.55 8.37 7.00 1fhoA9 LEU 7 HA -0.06 0.16 0.87 -0.75 4.35 4.57 1fhoA9 LEU 7 HB2 -0.06 0.10 0.06 -0.04 1.64 1.70 1fhoA9 LEU 7 HB3 -0.06 -0.00 0.04 -0.04 1.64 1.58 1fhoA9 LEU 7 HG -0.03 0.01 -0.03 -0.04 1.64 1.54 1fhoA9 LEU 7 HD13 -0.03 0.00 -0.00 -0.04 0.93 0.86 1fhoA9 LEU 7 HD23 -0.03 -0.03 -0.31 -0.04 0.89 0.48 1fhoA9 GLY 8 H -0.09 0.28 -0.17 -0.55 8.43 7.90 1fhoA9 GLY 8 HA2 -0.17 0.02 0.32 -0.51 4.01 3.68 1fhoA9 GLY 8 HA3 -0.25 0.26 0.83 -0.51 4.01 4.34 1fhoA9 ARG 9 H -0.16 0.17 -0.69 -0.55 8.46 7.22 1fhoA9 ARG 9 HA 0.02 0.12 0.59 -0.75 4.34 4.32 1fhoA9 ARG 9 HB2 -0.10 0.00 0.06 -0.04 1.90 1.82 1fhoA9 ARG 9 HB3 0.06 0.01 -0.05 -0.04 1.80 1.77 1fhoA9 ARG 9 HG2 0.07 -0.01 -0.13 -0.04 1.67 1.55 1fhoA9 ARG 9 HG3 -0.22 0.02 -0.13 -0.04 1.67 1.30 1fhoA9 ARG 9 HD2 -0.14 0.13 -0.07 -0.04 3.22 3.10 1fhoA9 ARG 9 HD3 -0.14 -0.06 -0.09 -0.04 3.22 2.89 1fhoA9 ILE 10 H 0.01 0.41 -0.23 -0.55 8.25 7.89 1fhoA9 ILE 10 HA -0.00 0.10 0.35 -0.75 4.18 3.88 1fhoA9 ILE 10 HB -0.01 -0.00 0.06 -0.04 1.89 1.90 1fhoA9 ILE 10 HG12 0.02 0.01 -0.21 -0.04 1.49 1.27 1fhoA9 ILE 10 HG13 0.04 0.03 0.07 -0.04 1.21 1.31 1fhoA9 ILE 10 HG23 0.03 -0.03 0.14 -0.04 0.93 1.03 1fhoA9 ILE 10 HD13 0.04 -0.01 0.03 -0.04 0.88 0.90 1fhoA9 ILE 11 H 0.11 0.08 -0.07 -0.55 8.25 7.82 1fhoA9 ILE 11 HA -0.04 0.13 0.73 -0.75 4.18 4.24 1fhoA9 ILE 11 HB -0.03 0.20 0.21 -0.04 1.89 2.23 1fhoA9 ILE 11 HG12 -0.02 -0.03 -0.12 -0.04 1.49 1.28 1fhoA9 ILE 11 HG13 0.04 -0.13 -0.15 -0.04 1.21 0.93 1fhoA9 ILE 11 HG23 -0.17 0.00 -0.04 -0.04 0.93 0.67 1fhoA9 ILE 11 HD13 -0.00 0.01 -0.28 -0.04 0.88 0.57 1fhoA9 ARG 12 H -0.09 0.25 0.25 -0.55 8.46 8.32 1fhoA9 ARG 12 HA -0.03 0.19 0.60 -0.75 4.34 4.34 1fhoA9 ARG 12 HB2 -0.42 -0.01 -0.33 -0.04 1.90 1.10 1fhoA9 ARG 12 HB3 -0.75 -0.01 -0.12 -0.04 1.80 0.88 1fhoA9 ARG 12 HG2 0.13 -0.02 0.21 -0.04 1.67 1.94 1fhoA9 ARG 12 HG3 -0.12 0.03 0.04 -0.04 1.67 1.58 1fhoA9 ARG 12 HD2 -0.45 -0.06 -0.06 -0.04 3.22 2.60 1fhoA9 ARG 12 HD3 0.54 0.12 -0.05 -0.04 3.22 3.79 1fhoA9 HIS 13 H 0.52 0.27 0.21 -0.55 8.41 8.87 1fhoA9 HIS 13 HA 0.50 0.35 0.97 -0.75 4.63 5.71 1fhoA9 HIS 13 HB2 0.60 0.02 -0.03 -0.04 3.26 3.82 1fhoA9 HIS 13 HB3 0.38 0.01 -0.08 -0.04 3.20 3.47 1fhoA9 HIS 13 HD2 -0.03 0.02 -0.09 -0.04 6.97 6.82 1fhoA9 HIS 13 HE1 0.05 -0.00 -0.01 -0.04 7.75 7.74 1fhoA9 ASP 14 H 0.01 0.74 0.33 -0.55 8.40 8.93 1fhoA9 ASP 14 HA -0.13 0.08 0.61 -0.75 4.63 4.43 1fhoA9 ASP 14 HB2 0.13 0.00 -0.35 -0.04 2.71 2.45 1fhoA9 ASP 14 HB3 -1.63 -0.01 -0.13 -0.04 2.70 0.89 1fhoA9 ALA 15 H -0.26 0.16 0.13 -0.55 8.40 7.88 1fhoA9 ALA 15 HA -0.14 0.12 0.88 -0.75 4.34 4.46 1fhoA9 ALA 15 HB3 -0.18 0.01 0.06 -0.04 1.41 1.26 1fhoA9 PHE 16 H -0.10 0.58 0.37 -0.55 8.34 8.64 1fhoA9 PHE 16 HA -0.12 0.17 0.85 -0.75 4.62 4.77 1fhoA9 PHE 16 HB2 -0.11 0.13 0.14 -0.04 3.15 3.27 1fhoA9 PHE 16 HB3 -0.13 -0.07 0.09 -0.04 3.06 2.91 1fhoA9 PHE 16 HD2 -0.23 0.09 -0.16 -0.04 7.28 6.94 1fhoA9 PHE 16 HE2 -0.64 -0.01 -0.15 -0.04 7.38 6.53 1fhoA9 PHE 16 HZ -1.82 -0.03 -0.16 -0.04 7.32 5.26 1fhoA9 GLN 17 H 0.00 0.17 -0.03 -0.55 8.47 8.07 1fhoA9 GLN 17 HA -0.07 0.25 0.69 -0.75 4.36 4.48 1fhoA9 GLN 17 HB2 -0.05 0.02 -0.20 -0.04 2.15 1.89 1fhoA9 GLN 17 HB3 -0.11 -0.01 0.06 -0.04 2.02 1.93 1fhoA9 GLN 17 HG2 -0.20 0.00 -0.19 -0.04 2.40 1.97 1fhoA9 GLN 17 HG3 -0.11 -0.01 -0.18 -0.04 2.39 2.04 1fhoA9 GLN 17 HE21 -0.09 0.02 -0.08 -0.04 6.97 6.77 1fhoA9 GLN 17 HE22 -0.08 -0.03 -0.05 -0.04 7.69 7.49 1fhoA9 VAL 18 H -0.07 0.37 0.11 -0.55 8.24 8.09 1fhoA9 VAL 18 HA -0.70 0.12 0.90 -0.75 4.13 3.69 1fhoA9 VAL 18 HB -0.27 -0.04 -0.00 -0.04 2.12 1.76 1fhoA9 VAL 18 HG13 -0.10 -0.03 0.20 -0.04 0.97 1.00 1fhoA9 VAL 18 HG23 0.16 0.01 -0.17 -0.04 0.95 0.91 1fhoA9 TRP 19 H -0.79 0.10 0.15 -0.55 7.97 6.89 1fhoA9 TRP 19 HA 0.02 0.17 0.31 -0.75 4.62 4.37 1fhoA9 TRP 19 HB2 -0.00 -0.03 0.13 -0.04 3.23 3.29 1fhoA9 TRP 19 HB3 0.01 0.06 -0.06 -0.04 3.23 3.19 1fhoA9 TRP 19 HD1 -0.00 0.22 -0.06 -0.04 7.22 7.34 1fhoA9 TRP 19 HE1 -0.01 0.02 0.05 -0.04 10.20 10.22 1fhoA9 TRP 19 HE3 -0.04 -0.03 0.02 -0.04 7.59 7.51 1fhoA9 TRP 19 HZ2 -0.02 0.02 0.02 -0.04 7.44 7.43 1fhoA9 TRP 19 HZ3 -0.05 -0.05 -0.01 -0.04 7.13 6.98 1fhoA9 TRP 19 HH2 -0.03 -0.02 0.01 -0.04 7.19 7.11 1fhoA9 GLU 20 H 0.17 0.34 0.25 -0.55 8.60 8.81 1fhoA9 GLU 20 HA 0.38 0.17 0.73 -0.75 4.29 4.81 1fhoA9 GLU 20 HB2 0.09 0.11 0.15 -0.04 2.09 2.40 1fhoA9 GLU 20 HB3 0.08 -0.02 0.15 -0.04 1.99 2.17 1fhoA9 GLU 20 HG2 0.09 -0.01 0.18 -0.04 2.34 2.55 1fhoA9 GLU 20 HG3 -0.03 0.02 0.07 -0.04 2.34 2.36 1fhoA9 GLY 21 H 0.24 0.12 -0.87 -0.55 8.43 7.37 1fhoA9 GLY 21 HA2 0.10 -0.01 0.32 -0.51 4.01 3.91 1fhoA9 GLY 21 HA3 0.12 0.47 0.52 -0.51 4.01 4.61 1fhoA9 ASP 22 H 0.13 -0.04 -0.95 -0.55 8.40 6.99 1fhoA9 ASP 22 HA 0.06 0.15 0.53 -0.75 4.63 4.61 1fhoA9 ASP 22 HB2 0.06 0.07 0.00 -0.04 2.71 2.80 1fhoA9 ASP 22 HB3 0.07 0.02 -0.04 -0.04 2.70 2.70 1fhoA9 GLU 23 H 0.11 -0.11 -0.57 -0.55 8.60 7.49 1fhoA9 GLU 23 HA 0.06 -0.03 0.23 -0.75 4.29 3.79 1fhoA9 GLU 23 HB2 0.03 -0.02 0.02 -0.04 2.09 2.09 1fhoA9 GLU 23 HB3 0.05 0.25 0.54 -0.04 1.99 2.79 1fhoA9 GLU 23 HG2 0.07 -0.00 -0.26 -0.04 2.34 2.10 1fhoA9 GLU 23 HG3 0.02 -0.07 -0.01 -0.04 2.34 2.24 1fhoA9 PRO 24 HA 0.23 0.10 0.52 -0.51 4.44 4.78 1fhoA9 PRO 24 HB2 0.04 0.22 -0.08 -0.04 2.28 2.42 1fhoA9 PRO 24 HB3 0.07 -0.00 0.08 -0.04 2.02 2.13 1fhoA9 PRO 24 HG2 0.04 -0.00 -0.11 -0.04 2.03 1.92 1fhoA9 PRO 24 HG3 0.04 0.07 0.02 -0.04 2.03 2.13 1fhoA9 PRO 24 HD2 0.08 -0.08 -0.50 -0.04 3.68 3.14 1fhoA9 PRO 24 HD3 0.06 0.21 0.01 -0.04 3.65 3.89 1fhoA9 PRO 25 HA -0.28 -0.12 0.32 -0.51 4.44 3.85 1fhoA9 PRO 25 HB2 -0.43 0.10 -0.12 -0.04 2.28 1.78 1fhoA9 PRO 25 HB3 -1.36 -0.13 0.05 -0.04 2.02 0.55 1fhoA9 PRO 25 HG2 -0.18 0.04 0.06 -0.04 2.03 1.91 1fhoA9 PRO 25 HG3 -0.23 0.01 0.09 -0.04 2.03 1.86 1fhoA9 PRO 25 HD2 -0.00 0.19 0.16 -0.04 3.68 3.99 1fhoA9 PRO 25 HD3 0.22 0.12 0.24 -0.04 3.65 4.19 1fhoA9 LYS 26 H -0.10 0.19 -0.18 -0.55 8.42 7.78 1fhoA9 LYS 26 HA -0.09 0.35 1.00 -0.75 4.32 4.82 1fhoA9 LYS 26 HB2 -0.03 -0.07 0.05 -0.04 1.87 1.77 1fhoA9 LYS 26 HB3 -0.09 0.11 0.05 -0.04 1.79 1.81 1fhoA9 LYS 26 HG2 -0.04 0.15 -0.13 -0.04 1.46 1.39 1fhoA9 LYS 26 HG3 -0.01 -0.01 -0.51 -0.04 1.46 0.90 1fhoA9 LYS 26 HD2 0.00 0.01 -0.08 -0.04 1.69 1.58 1fhoA9 LYS 26 HD3 -0.00 -0.10 -0.02 -0.04 1.68 1.52 1fhoA9 LYS 26 HE2 -0.04 -0.04 -0.04 -0.04 2.99 2.83 1fhoA9 LYS 26 HE3 -0.10 0.03 -0.04 -0.04 2.99 2.84 1fhoA9 LEU 27 H -0.11 0.27 0.20 -0.55 8.37 8.18 1fhoA9 LEU 27 HA -0.07 0.09 0.81 -0.75 4.35 4.43 1fhoA9 LEU 27 HB2 -0.09 -0.01 0.08 -0.04 1.64 1.58 1fhoA9 LEU 27 HB3 -0.14 -0.02 0.15 -0.04 1.64 1.58 1fhoA9 LEU 27 HG -0.01 0.14 0.02 -0.04 1.64 1.75 1fhoA9 LEU 27 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1fhoA9 LEU 27 HD23 -0.23 -0.04 -0.18 -0.04 0.89 0.40 1fhoA9 ARG 28 H -0.02 0.95 0.42 -0.55 8.46 9.26 1fhoA9 ARG 28 HA -0.27 -0.01 0.68 -0.75 4.34 3.99 1fhoA9 ARG 28 HB2 0.02 0.00 -0.29 -0.04 1.90 1.59 1fhoA9 ARG 28 HB3 -0.11 0.09 -0.21 -0.04 1.80 1.53 1fhoA9 ARG 28 HG2 0.09 -0.01 -0.01 -0.04 1.67 1.70 1fhoA9 ARG 28 HG3 0.20 -0.05 -0.17 -0.04 1.67 1.61 1fhoA9 ARG 28 HD2 0.06 0.16 -0.19 -0.04 3.22 3.21 1fhoA9 ARG 28 HD3 0.30 0.02 -0.10 -0.04 3.22 3.40 1fhoA9 TYR 29 H -0.26 0.67 0.11 -0.55 8.29 8.26 1fhoA9 TYR 29 HA -0.30 0.09 0.88 -0.75 4.56 4.48 1fhoA9 TYR 29 HB2 -0.20 0.05 0.28 -0.04 3.06 3.15 1fhoA9 TYR 29 HB3 -0.15 -0.02 0.01 -0.04 2.98 2.78 1fhoA9 TYR 29 HD2 0.04 -0.01 -0.13 -0.04 7.15 7.01 1fhoA9 TYR 29 HE2 0.00 -0.01 -0.07 -0.04 6.85 6.74 1fhoA9 VAL 30 H -0.42 0.51 0.39 -0.55 8.24 8.16 1fhoA9 VAL 30 HA -0.24 0.12 0.78 -0.75 4.13 4.04 1fhoA9 VAL 30 HB -0.62 -0.04 0.10 -0.04 2.12 1.52 1fhoA9 VAL 30 HG13 0.03 0.00 -0.22 -0.04 0.97 0.74 1fhoA9 VAL 30 HG23 0.03 0.03 -0.15 -0.04 0.95 0.82 1fhoA9 PHE 31 H -0.22 0.67 0.31 -0.55 8.34 8.54 1fhoA9 PHE 31 HA 0.12 0.18 1.16 -0.75 4.62 5.34 1fhoA9 PHE 31 HB2 -0.50 -0.03 0.11 -0.04 3.15 2.69 1fhoA9 PHE 31 HB3 -0.18 -0.02 0.03 -0.04 3.06 2.85 1fhoA9 PHE 31 HD2 0.14 -0.02 -0.11 -0.04 7.28 7.24 1fhoA9 PHE 31 HE2 0.10 -0.04 -0.10 -0.04 7.38 7.29 1fhoA9 PHE 31 HZ 0.25 -0.01 -0.03 -0.04 7.32 7.49 1fhoA9 LEU 32 H 0.06 0.77 0.36 -0.55 8.37 9.01 1fhoA9 LEU 32 HA -0.11 0.17 1.22 -0.75 4.35 4.88 1fhoA9 LEU 32 HB2 -0.04 -0.12 0.06 -0.04 1.64 1.50 1fhoA9 LEU 32 HB3 0.04 0.06 0.05 -0.04 1.64 1.75 1fhoA9 LEU 32 HG 0.13 0.03 -0.07 -0.04 1.64 1.69 1fhoA9 LEU 32 HD13 -0.01 0.00 -0.12 -0.04 0.93 0.77 1fhoA9 LEU 32 HD23 0.32 -0.00 -0.30 -0.04 0.89 0.87 1fhoA9 PHE 33 H -0.02 0.61 0.41 -0.55 8.34 8.78 1fhoA9 PHE 33 HA -0.01 0.06 1.01 -0.75 4.62 4.93 1fhoA9 PHE 33 HB2 0.04 -0.02 0.09 -0.04 3.15 3.22 1fhoA9 PHE 33 HB3 -0.00 0.04 0.12 -0.04 3.06 3.18 1fhoA9 PHE 33 HD2 0.03 -0.03 -0.01 -0.04 7.28 7.24 1fhoA9 PHE 33 HE2 0.01 -0.01 -0.10 -0.04 7.38 7.24 1fhoA9 PHE 33 HZ -0.14 0.01 -0.11 -0.04 7.32 7.04 1fhoA9 ARG 34 H 0.09 0.19 0.14 -0.55 8.46 8.32 1fhoA9 ARG 34 HA -0.07 0.17 0.63 -0.75 4.34 4.32 1fhoA9 ARG 34 HB2 -0.19 -0.06 0.15 -0.04 1.90 1.76 1fhoA9 ARG 34 HB3 -0.18 0.03 0.27 -0.04 1.80 1.87 1fhoA9 ARG 34 HG2 -0.45 0.03 0.05 -0.04 1.67 1.26 1fhoA9 ARG 34 HG3 -1.23 -0.02 0.07 -0.04 1.67 0.45 1fhoA9 ARG 34 HD2 -0.39 -0.02 0.07 -0.04 3.22 2.84 1fhoA9 ARG 34 HD3 -0.19 0.05 -0.10 -0.04 3.22 2.94 1fhoA9 ASN 35 H 0.07 0.62 -0.15 -0.55 8.53 8.52 1fhoA9 ASN 35 HA 0.03 0.10 0.43 -0.75 4.76 4.56 1fhoA9 ASN 35 HB2 0.05 0.17 -0.20 -0.04 2.88 2.85 1fhoA9 ASN 35 HB3 0.13 -0.09 -0.09 -0.04 2.79 2.70 1fhoA9 ASN 35 HD21 0.02 0.05 0.04 -0.04 7.03 7.10 1fhoA9 ASN 35 HD22 0.03 -0.03 -0.01 -0.04 7.74 7.70 1fhoA9 LYS 36 H 0.15 0.21 0.15 -0.55 8.42 8.38 1fhoA9 LYS 36 HA 0.11 0.07 0.65 -0.75 4.32 4.40 1fhoA9 LYS 36 HB2 0.12 0.09 -0.11 -0.04 1.87 1.92 1fhoA9 LYS 36 HB3 0.10 0.09 -0.25 -0.04 1.79 1.68 1fhoA9 LYS 36 HG2 0.17 -0.07 -0.16 -0.04 1.46 1.37 1fhoA9 LYS 36 HG3 0.15 -0.03 -0.44 -0.04 1.46 1.10 1fhoA9 LYS 36 HD2 0.15 0.01 -0.16 -0.04 1.69 1.65 1fhoA9 LYS 36 HD3 0.12 0.01 -0.25 -0.04 1.68 1.53 1fhoA9 LYS 36 HE2 0.09 0.02 -0.17 -0.04 2.99 2.89 1fhoA9 LYS 36 HE3 0.10 -0.02 -0.14 -0.04 2.99 2.89 1fhoA9 ILE 37 H 0.09 0.89 0.22 -0.55 8.25 8.90 1fhoA9 ILE 37 HA -0.00 0.16 1.07 -0.75 4.18 4.66 1fhoA9 ILE 37 HB -0.02 -0.03 0.23 -0.04 1.89 2.03 1fhoA9 ILE 37 HG12 0.07 -0.02 -0.05 -0.04 1.49 1.45 1fhoA9 ILE 37 HG13 0.09 -0.03 -0.08 -0.04 1.21 1.15 1fhoA9 ILE 37 HG23 -0.05 0.02 -0.16 -0.04 0.93 0.69 1fhoA9 ILE 37 HD13 -0.01 0.02 -0.08 -0.04 0.88 0.76 1fhoA9 MET 38 H -0.05 0.30 0.19 -0.55 8.47 8.35 1fhoA9 MET 38 HA 0.21 0.03 0.79 -0.75 4.52 4.80 1fhoA9 MET 38 HB2 0.20 -0.05 0.02 -0.04 2.15 2.28 1fhoA9 MET 38 HB3 0.15 -0.00 0.15 -0.04 2.03 2.28 1fhoA9 MET 38 HG2 0.35 -0.03 -0.28 -0.04 2.63 2.63 1fhoA9 MET 38 HG3 0.18 0.11 -0.07 -0.04 2.56 2.75 1fhoA9 MET 38 HE3 -0.01 0.00 -0.08 -0.04 2.10 1.97 1fhoA9 PHE 39 H 0.24 0.53 0.21 -0.55 8.34 8.78 1fhoA9 PHE 39 HA -0.44 0.32 1.11 -0.75 4.62 4.86 1fhoA9 PHE 39 HB2 -0.23 -0.01 -0.31 -0.04 3.15 2.56 1fhoA9 PHE 39 HB3 -0.15 -0.07 -0.22 -0.04 3.06 2.57 1fhoA9 PHE 39 HD2 -0.17 0.03 -0.11 -0.04 7.28 6.99 1fhoA9 PHE 39 HE2 -0.54 -0.02 -0.18 -0.04 7.38 6.60 1fhoA9 PHE 39 HZ -0.46 0.04 -0.08 -0.04 7.32 6.78 1fhoA9 THR 40 H -0.22 0.37 0.20 -0.55 8.28 8.08 1fhoA9 THR 40 HA -0.10 0.07 0.92 -0.75 4.39 4.53 1fhoA9 THR 40 HB 0.17 0.08 0.08 -0.04 4.32 4.60 1fhoA9 THR 40 HG23 0.32 -0.01 -0.02 -0.04 1.22 1.47 1fhoA9 GLU 41 H -0.57 0.16 0.18 -0.55 8.60 7.82 1fhoA9 GLU 41 HA -0.40 -0.05 0.88 -0.75 4.29 3.97 1fhoA9 GLU 41 HB2 -0.38 0.29 0.15 -0.04 2.09 2.11 1fhoA9 GLU 41 HB3 -0.37 -0.05 0.02 -0.04 1.99 1.55 1fhoA9 GLU 41 HG2 -1.53 -0.05 -0.15 -0.04 2.34 0.57 1fhoA9 GLU 41 HG3 -0.56 0.04 -0.09 -0.04 2.34 1.68 1fhoA9 GLN 42 H -0.33 0.82 0.26 -0.55 8.47 8.67 1fhoA9 GLN 42 HA -0.22 0.14 0.93 -0.75 4.36 4.46 1fhoA9 GLN 42 HB2 -0.30 0.02 -0.09 -0.04 2.15 1.73 1fhoA9 GLN 42 HB3 -0.21 -0.03 0.02 -0.04 2.02 1.76 1fhoA9 GLN 42 HG2 -0.09 -0.02 -0.33 -0.04 2.40 1.92 1fhoA9 GLN 42 HG3 -0.09 -0.03 -0.00 -0.04 2.39 2.23 1fhoA9 GLN 42 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.88 1fhoA9 GLN 42 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 1fhoA9 ASP 43 H -0.06 0.10 0.06 -0.55 8.40 7.95 1fhoA9 ASP 43 HA -0.08 0.21 0.80 -0.75 4.63 4.81 1fhoA9 ASP 43 HB2 0.06 -0.15 -0.12 -0.04 2.71 2.45 1fhoA9 ASP 43 HB3 0.01 -0.11 -0.03 -0.04 2.70 2.52 1fhoA9 ALA 44 H -0.07 0.46 0.14 -0.55 8.40 8.38 1fhoA9 ALA 44 HA -0.03 0.23 0.32 -0.75 4.34 4.10 1fhoA9 ALA 44 HB3 -0.04 -0.02 -0.12 -0.04 1.41 1.18 1fhoA9 SER 45 H -0.04 0.09 0.11 -0.55 8.46 8.07 1fhoA9 SER 45 HA -0.04 -0.05 0.42 -0.75 4.49 4.05 1fhoA9 SER 45 HB2 -0.08 0.27 0.23 -0.04 3.95 4.32 1fhoA9 SER 45 HB3 -0.08 0.02 0.07 -0.04 3.93 3.89 1fhoA9 THR 46 H -0.02 0.06 0.10 -0.55 8.28 7.86 1fhoA9 THR 46 HA -0.01 -0.02 0.28 -0.75 4.39 3.89 1fhoA9 THR 46 HB 0.01 0.11 0.15 -0.04 4.32 4.55 1fhoA9 THR 46 HG23 0.01 -0.02 0.07 -0.04 1.22 1.25 1fhoA9 SER 47 H -0.02 -0.07 -0.95 -0.55 8.46 6.87 1fhoA9 SER 47 HA -0.00 0.14 0.66 -0.75 4.49 4.54 1fhoA9 SER 47 HB2 -0.03 0.03 -0.17 -0.04 3.95 3.73 1fhoA9 SER 47 HB3 -0.01 -0.00 -0.04 -0.04 3.93 3.83 1fhoA9 PRO 48 HA -0.01 0.00 0.34 -0.51 4.44 4.27 1fhoA9 PRO 48 HB2 -0.00 0.10 -0.00 -0.04 2.28 2.33 1fhoA9 PRO 48 HB3 -0.00 -0.00 0.09 -0.04 2.02 2.06 1fhoA9 PRO 48 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 1fhoA9 PRO 48 HG3 0.00 -0.00 0.04 -0.04 2.03 2.03 1fhoA9 PRO 48 HD2 0.00 0.12 0.13 -0.04 3.68 3.89 1fhoA9 PRO 48 HD3 0.00 0.14 0.15 -0.04 3.65 3.90 1fhoA9 PRO 49 HA -0.01 0.61 0.55 -0.51 4.44 5.07 1fhoA9 PRO 49 HB2 -0.01 -0.10 0.16 -0.04 2.28 2.29 1fhoA9 PRO 49 HB3 -0.01 0.02 0.18 -0.04 2.02 2.17 1fhoA9 PRO 49 HG2 -0.01 0.03 -0.04 -0.04 2.03 1.97 1fhoA9 PRO 49 HG3 -0.01 -0.01 0.07 -0.04 2.03 2.04 1fhoA9 PRO 49 HD2 -0.01 0.07 0.17 -0.04 3.68 3.88 1fhoA9 PRO 49 HD3 -0.01 0.10 0.18 -0.04 3.65 3.88 1fhoA9 SER 50 H -0.00 0.09 0.19 -0.55 8.46 8.19 1fhoA9 SER 50 HA -0.01 -0.04 0.43 -0.75 4.49 4.11 1fhoA9 SER 50 HB2 -0.02 0.26 0.26 -0.04 3.95 4.41 1fhoA9 SER 50 HB3 -0.04 -0.03 0.04 -0.04 3.93 3.87 1fhoA9 TYR 51 H 0.06 0.09 0.18 -0.55 8.29 8.07 1fhoA9 TYR 51 HA -0.08 0.22 0.90 -0.75 4.56 4.84 1fhoA9 TYR 51 HB2 -0.09 -0.01 -0.07 -0.04 3.06 2.85 1fhoA9 TYR 51 HB3 -0.09 -0.07 0.14 -0.04 2.98 2.92 1fhoA9 TYR 51 HD2 -0.10 -0.04 -0.03 -0.04 7.15 6.94 1fhoA9 TYR 51 HE2 -0.10 -0.06 -0.01 -0.04 6.85 6.64 1fhoA9 THR 52 H -0.54 0.19 0.17 -0.55 8.28 7.55 1fhoA9 THR 52 HA -0.53 0.20 0.91 -0.75 4.39 4.22 1fhoA9 THR 52 HB -0.57 -0.05 0.08 -0.04 4.32 3.73 1fhoA9 THR 52 HG23 -0.25 0.03 -0.11 -0.04 1.22 0.86 1fhoA9 HIS 53 H -0.58 0.07 0.14 -0.55 8.41 7.49 1fhoA9 HIS 53 HA -0.36 0.02 0.33 -0.75 4.63 3.86 1fhoA9 HIS 53 HB2 -0.33 0.33 0.09 -0.04 3.26 3.32 1fhoA9 HIS 53 HB3 -0.15 -0.14 0.16 -0.04 3.20 3.02 1fhoA9 HIS 53 HD2 -0.14 0.05 -0.11 -0.04 6.97 6.71 1fhoA9 HIS 53 HE1 -0.07 0.00 -0.00 -0.04 7.75 7.64 1fhoA9 TYR 54 H 0.07 0.17 0.06 -0.55 8.29 8.04 1fhoA9 TYR 54 HA 0.12 0.15 0.78 -0.75 4.56 4.85 1fhoA9 TYR 54 HB2 0.05 -0.05 0.07 -0.04 3.06 3.10 1fhoA9 TYR 54 HB3 0.08 0.05 -0.05 -0.04 2.98 3.01 1fhoA9 TYR 54 HD2 0.08 -0.01 -0.01 -0.04 7.15 7.17 1fhoA9 TYR 54 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.82 1fhoA9 SER 55 H 0.11 0.15 0.11 -0.55 8.46 8.28 1fhoA9 SER 55 HA -0.09 0.04 0.56 -0.75 4.49 4.25 1fhoA9 SER 55 HB2 -0.89 0.31 0.28 -0.04 3.95 3.61 1fhoA9 SER 55 HB3 -1.01 -0.01 0.06 -0.04 3.93 2.93 1fhoA9 SER 56 H 0.03 0.24 0.21 -0.55 8.46 8.39 1fhoA9 SER 56 HA 0.29 0.10 0.79 -0.75 4.49 4.91 1fhoA9 SER 56 HB2 0.11 0.00 -0.01 -0.04 3.95 4.01 1fhoA9 SER 56 HB3 0.14 -0.05 -0.18 -0.04 3.93 3.81 1fhoA9 ILE 57 H 0.25 0.97 0.25 -0.55 8.25 9.17 1fhoA9 ILE 57 HA 0.14 0.12 0.88 -0.75 4.18 4.57 1fhoA9 ILE 57 HB -0.07 0.07 0.19 -0.04 1.89 2.03 1fhoA9 ILE 57 HG12 0.25 -0.06 -0.12 -0.04 1.49 1.52 1fhoA9 ILE 57 HG13 -0.15 0.02 -0.03 -0.04 1.21 1.00 1fhoA9 ILE 57 HG23 -0.17 0.01 -0.25 -0.04 0.93 0.48 1fhoA9 ILE 57 HD13 0.08 0.02 0.01 -0.04 0.88 0.96 1fhoA9 ARG 58 H 0.10 0.20 0.17 -0.55 8.46 8.38 1fhoA9 ARG 58 HA 0.11 0.05 0.46 -0.75 4.34 4.20 1fhoA9 ARG 58 HB2 0.09 0.08 0.15 -0.04 1.90 2.18 1fhoA9 ARG 58 HB3 0.14 -0.04 0.12 -0.04 1.80 1.97 1fhoA9 ARG 58 HG2 0.10 -0.16 -0.06 -0.04 1.67 1.51 1fhoA9 ARG 58 HG3 0.08 0.08 0.05 -0.04 1.67 1.83 1fhoA9 ARG 58 HD2 0.06 0.05 0.00 -0.04 3.22 3.30 1fhoA9 ARG 58 HD3 0.08 -0.05 -0.02 -0.04 3.22 3.19 1fhoA9 LEU 59 H 0.12 0.26 0.24 -0.55 8.37 8.45 1fhoA9 LEU 59 HA 0.40 0.19 0.77 -0.75 4.35 4.95 1fhoA9 LEU 59 HB2 0.14 -0.12 0.02 -0.04 1.64 1.64 1fhoA9 LEU 59 HB3 0.10 0.15 -0.03 -0.04 1.64 1.81 1fhoA9 LEU 59 HG 0.09 0.06 0.07 -0.04 1.64 1.81 1fhoA9 LEU 59 HD13 0.28 0.00 -0.05 -0.04 0.93 1.12 1fhoA9 LEU 59 HD23 0.07 -0.03 -0.06 -0.04 0.89 0.82 1fhoA9 ASP 60 H 0.13 0.02 -0.44 -0.55 8.40 7.57 1fhoA9 ASP 60 HA 0.01 0.30 1.02 -0.75 4.63 5.21 1fhoA9 ASP 60 HB2 0.04 0.02 -0.05 -0.04 2.71 2.69 1fhoA9 ASP 60 HB3 0.05 -0.09 0.06 -0.04 2.70 2.68 1fhoA9 LYS 61 H 0.05 -0.00 -0.01 -0.55 8.42 7.91 1fhoA9 LYS 61 HA -0.11 0.25 0.75 -0.75 4.32 4.46 1fhoA9 LYS 61 HB2 0.01 -0.07 0.08 -0.04 1.87 1.85 1fhoA9 LYS 61 HB3 -0.01 0.04 0.22 -0.04 1.79 2.00 1fhoA9 LYS 61 HG2 -0.01 0.00 -0.49 -0.04 1.46 0.91 1fhoA9 LYS 61 HG3 -0.01 -0.04 -0.04 -0.04 1.46 1.34 1fhoA9 LYS 61 HD2 -0.03 -0.05 0.04 -0.04 1.69 1.61 1fhoA9 LYS 61 HD3 -0.07 0.12 0.22 -0.04 1.68 1.91 1fhoA9 LYS 61 HE2 -0.02 0.04 0.03 -0.04 2.99 2.99 1fhoA9 LYS 61 HE3 -0.02 -0.07 0.01 -0.04 2.99 2.88 1fhoA9 TYR 62 H -0.38 0.11 -0.02 -0.55 8.29 7.45 1fhoA9 TYR 62 HA 0.02 0.53 0.91 -0.75 4.56 5.27 1fhoA9 TYR 62 HB2 0.03 0.01 -0.19 -0.04 3.06 2.87 1fhoA9 TYR 62 HB3 0.04 -0.05 -0.12 -0.04 2.98 2.80 1fhoA9 TYR 62 HD2 0.02 0.06 -0.27 -0.04 7.15 6.92 1fhoA9 TYR 62 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.75 1fhoA9 ASN 63 H 0.16 0.48 0.22 -0.55 8.53 8.85 1fhoA9 ASN 63 HA 0.03 0.15 0.81 -0.75 4.76 5.00 1fhoA9 ASN 63 HB2 0.06 -0.10 0.28 -0.04 2.88 3.09 1fhoA9 ASN 63 HB3 0.04 0.01 0.06 -0.04 2.79 2.85 1fhoA9 ASN 63 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.92 1fhoA9 ASN 63 HD22 0.00 0.05 -0.04 -0.04 7.74 7.71 1fhoA9 ILE 64 H 0.08 0.27 0.16 -0.55 8.25 8.20 1fhoA9 ILE 64 HA 0.12 0.17 1.03 -0.75 4.18 4.74 1fhoA9 ILE 64 HB 0.62 -0.05 -0.04 -0.04 1.89 2.38 1fhoA9 ILE 64 HG12 0.05 -0.05 -0.27 -0.04 1.49 1.18 1fhoA9 ILE 64 HG13 0.03 0.25 0.11 -0.04 1.21 1.56 1fhoA9 ILE 64 HG23 0.06 0.03 0.02 -0.04 0.93 1.00 1fhoA9 ILE 64 HD13 0.14 -0.01 -0.12 -0.04 0.88 0.85 1fhoA9 ARG 65 H -0.02 0.99 0.44 -0.55 8.46 9.31 1fhoA9 ARG 65 HA -0.08 0.15 0.82 -0.75 4.34 4.48 1fhoA9 ARG 65 HB2 -0.09 -0.05 -0.06 -0.04 1.90 1.66 1fhoA9 ARG 65 HB3 -0.18 -0.03 0.03 -0.04 1.80 1.58 1fhoA9 ARG 65 HG2 -0.01 0.01 -0.42 -0.04 1.67 1.21 1fhoA9 ARG 65 HG3 -0.02 -0.03 -0.14 -0.04 1.67 1.44 1fhoA9 ARG 65 HD2 -0.04 -0.05 -0.06 -0.04 3.22 3.03 1fhoA9 ARG 65 HD3 -0.03 0.30 -0.06 -0.04 3.22 3.38 1fhoA9 GLN 66 H -0.21 0.23 0.16 -0.55 8.47 8.11 1fhoA9 GLN 66 HA -0.12 0.32 0.96 -0.75 4.36 4.77 1fhoA9 GLN 66 HB2 -0.05 -0.03 -0.08 -0.04 2.15 1.96 1fhoA9 GLN 66 HB3 -0.05 0.07 -0.15 -0.04 2.02 1.85 1fhoA9 GLN 66 HG2 -0.08 -0.05 0.10 -0.04 2.40 2.33 1fhoA9 GLN 66 HG3 -0.03 0.01 -0.07 -0.04 2.39 2.25 1fhoA9 GLN 66 HE21 -0.03 0.09 -0.01 -0.04 6.97 6.98 1fhoA9 GLN 66 HE22 -0.04 -0.03 0.02 -0.04 7.69 7.59 1fhoA9 HIS 67 H -0.01 0.61 0.22 -0.55 8.41 8.68 1fhoA9 HIS 67 HA -0.02 0.21 1.00 -0.75 4.63 5.06 1fhoA9 HIS 67 HB2 -0.04 0.01 0.23 -0.04 3.26 3.43 1fhoA9 HIS 67 HB3 -0.03 -0.04 0.07 -0.04 3.20 3.15 1fhoA9 HIS 67 HD2 -0.04 0.02 -0.12 -0.04 6.97 6.79 1fhoA9 HIS 67 HE1 -0.02 0.02 -0.06 -0.04 7.75 7.64 1fhoA9 THR 68 H 0.02 0.30 -0.05 -0.55 8.28 8.01 1fhoA9 THR 68 HA 0.01 0.08 0.52 -0.75 4.39 4.25 1fhoA9 THR 68 HB 0.00 0.05 0.14 -0.04 4.32 4.47 1fhoA9 THR 68 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.15 1fhoA9 THR 69 H 0.04 0.34 -0.55 -0.55 8.28 7.56 1fhoA9 THR 69 HA 0.01 0.19 0.62 -0.75 4.39 4.45 1fhoA9 THR 69 HB -0.01 0.03 -0.01 -0.04 4.32 4.29 1fhoA9 THR 69 HG23 0.02 0.01 -0.09 -0.04 1.22 1.12 1fhoA9 ASP 70 H 0.01 0.07 -0.21 -0.55 8.40 7.73 1fhoA9 ASP 70 HA 0.01 0.16 0.47 -0.75 4.63 4.51 1fhoA9 ASP 70 HB2 0.00 0.16 -0.15 -0.04 2.71 2.69 1fhoA9 ASP 70 HB3 0.01 -0.15 0.07 -0.04 2.70 2.58 1fhoA9 GLU 71 H 0.02 0.17 0.11 -0.55 8.60 8.35 1fhoA9 GLU 71 HA 0.01 0.14 0.82 -0.75 4.29 4.50 1fhoA9 GLU 71 HB2 0.05 0.03 0.13 -0.04 2.09 2.26 1fhoA9 GLU 71 HB3 0.04 -0.02 0.00 -0.04 1.99 1.97 1fhoA9 GLU 71 HG2 0.04 -0.00 -0.03 -0.04 2.34 2.31 1fhoA9 GLU 71 HG3 0.04 -0.03 -0.08 -0.04 2.34 2.23 1fhoA9 ASP 72 H -0.01 0.15 0.11 -0.55 8.40 8.11 1fhoA9 ASP 72 HA -0.01 0.04 0.29 -0.75 4.63 4.20 1fhoA9 ASP 72 HB2 -0.03 -0.06 0.10 -0.04 2.71 2.67 1fhoA9 ASP 72 HB3 -0.01 0.08 -0.07 -0.04 2.70 2.66 1fhoA9 THR 73 H 0.01 0.30 0.36 -0.55 8.28 8.39 1fhoA9 THR 73 HA -0.06 0.29 0.94 -0.75 4.39 4.80 1fhoA9 THR 73 HB 0.06 -0.07 0.22 -0.04 4.32 4.48 1fhoA9 THR 73 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.04 1fhoA9 ILE 74 H -0.13 0.67 0.32 -0.55 8.25 8.56 1fhoA9 ILE 74 HA -0.08 0.22 1.07 -0.75 4.18 4.63 1fhoA9 ILE 74 HB -0.15 -0.01 0.14 -0.04 1.89 1.82 1fhoA9 ILE 74 HG12 -0.04 -0.06 -0.29 -0.04 1.49 1.06 1fhoA9 ILE 74 HG13 0.03 0.01 -0.16 -0.04 1.21 1.05 1fhoA9 ILE 74 HG23 -0.09 0.03 -0.16 -0.04 0.93 0.67 1fhoA9 ILE 74 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.74 1fhoA9 VAL 75 H -0.09 0.87 0.42 -0.55 8.24 8.89 1fhoA9 VAL 75 HA -0.24 0.42 1.05 -0.75 4.13 4.60 1fhoA9 VAL 75 HB -0.05 0.05 -0.08 -0.04 2.12 1.99 1fhoA9 VAL 75 HG13 -0.00 -0.01 -0.30 -0.04 0.97 0.62 1fhoA9 VAL 75 HG23 -0.02 0.00 -0.17 -0.04 0.95 0.72 1fhoA9 LEU 76 H -0.15 0.37 0.20 -0.55 8.37 8.25 1fhoA9 LEU 76 HA 0.02 0.23 0.87 -0.75 4.35 4.71 1fhoA9 LEU 76 HB2 -0.13 0.00 -0.13 -0.04 1.64 1.33 1fhoA9 LEU 76 HB3 -0.17 0.01 -0.15 -0.04 1.64 1.29 1fhoA9 LEU 76 HG -0.09 -0.01 0.17 -0.04 1.64 1.67 1fhoA9 LEU 76 HD13 -0.25 -0.01 -0.09 -0.04 0.93 0.55 1fhoA9 LEU 76 HD23 -0.51 0.05 -0.17 -0.04 0.89 0.22 1fhoA9 GLN 77 H 0.07 0.65 0.22 -0.55 8.47 8.87 1fhoA9 GLN 77 HA 0.06 0.22 0.96 -0.75 4.36 4.84 1fhoA9 GLN 77 HB2 0.04 -0.07 -0.01 -0.04 2.15 2.07 1fhoA9 GLN 77 HB3 0.05 0.03 0.24 -0.04 2.02 2.29 1fhoA9 GLN 77 HG2 0.05 0.07 -0.12 -0.04 2.40 2.36 1fhoA9 GLN 77 HG3 0.04 -0.04 -0.02 -0.04 2.39 2.32 1fhoA9 GLN 77 HE21 0.03 -0.00 -0.01 -0.04 6.97 6.94 1fhoA9 GLN 77 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 1fhoA9 PRO 78 HA 0.08 0.22 0.88 -0.51 4.44 5.11 1fhoA9 PRO 78 HB2 0.05 -0.02 -0.16 -0.04 2.28 2.11 1fhoA9 PRO 78 HB3 0.05 0.06 -0.01 -0.04 2.02 2.08 1fhoA9 PRO 78 HG2 0.04 0.07 -0.07 -0.04 2.03 2.04 1fhoA9 PRO 78 HG3 0.04 0.04 0.02 -0.04 2.03 2.09 1fhoA9 PRO 78 HD2 0.07 -0.02 0.32 -0.04 3.68 4.00 1fhoA9 PRO 78 HD3 0.05 0.11 0.25 -0.04 3.65 4.02 1fhoA9 GLN 79 H 0.07 0.05 0.15 -0.55 8.47 8.19 1fhoA9 GLN 79 HA 0.07 0.52 0.73 -0.75 4.36 4.92 1fhoA9 GLN 79 HB2 0.08 -0.01 -0.02 -0.04 2.15 2.17 1fhoA9 GLN 79 HB3 0.09 -0.08 -0.16 -0.04 2.02 1.83 1fhoA9 GLN 79 HG2 0.20 0.06 -0.69 -0.04 2.40 1.94 1fhoA9 GLN 79 HG3 0.12 0.03 -0.10 -0.04 2.39 2.40 1fhoA9 GLN 79 HE21 0.12 0.04 0.00 -0.04 6.97 7.09 1fhoA9 GLN 79 HE22 0.18 0.40 0.11 -0.04 7.69 8.35 1fhoA9 GLU 80 H 0.06 0.09 0.25 -0.55 8.60 8.46 1fhoA9 GLU 80 HA 0.03 0.26 0.86 -0.75 4.29 4.69 1fhoA9 GLU 80 HB2 0.04 0.02 -0.04 -0.04 2.09 2.07 1fhoA9 GLU 80 HB3 0.04 -0.04 0.04 -0.04 1.99 1.99 1fhoA9 GLU 80 HG2 0.03 0.15 -0.28 -0.04 2.34 2.19 1fhoA9 GLU 80 HG3 0.03 0.01 0.05 -0.04 2.34 2.38 1fhoA9 PRO 81 HA 0.03 -0.01 0.44 -0.51 4.44 4.38 1fhoA9 PRO 81 HB2 0.02 0.04 0.15 -0.04 2.28 2.45 1fhoA9 PRO 81 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 1fhoA9 PRO 81 HG2 0.02 0.05 0.11 -0.04 2.03 2.16 1fhoA9 PRO 81 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 1fhoA9 PRO 81 HD2 0.02 0.11 0.21 -0.04 3.68 3.99 1fhoA9 PRO 81 HD3 0.03 0.20 0.20 -0.04 3.65 4.03 1fhoA9 GLY 82 H 0.03 0.05 0.33 -0.55 8.43 8.30 1fhoA9 GLY 82 HA2 0.02 -0.01 0.29 -0.51 4.01 3.81 1fhoA9 GLY 82 HA3 0.02 0.21 0.93 -0.51 4.01 4.66 1fhoA9 LEU 83 H 0.04 -0.05 0.29 -0.55 8.37 8.10 1fhoA9 LEU 83 HA 0.05 0.19 0.96 -0.75 4.35 4.80 1fhoA9 LEU 83 HB2 0.06 -0.06 0.15 -0.04 1.64 1.74 1fhoA9 LEU 83 HB3 0.06 -0.11 0.31 -0.04 1.64 1.86 1fhoA9 LEU 83 HG 0.08 0.41 0.04 -0.04 1.64 2.13 1fhoA9 LEU 83 HD13 0.07 -0.03 0.10 -0.04 0.93 1.03 1fhoA9 LEU 83 HD23 0.09 -0.09 0.02 -0.04 0.89 0.86 1fhoA9 PRO 84 HA 0.06 0.04 0.48 -0.51 4.44 4.51 1fhoA9 PRO 84 HB2 0.09 0.07 -0.01 -0.04 2.28 2.39 1fhoA9 PRO 84 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 1fhoA9 PRO 84 HG2 0.09 0.02 0.00 -0.04 2.03 2.09 1fhoA9 PRO 84 HG3 0.05 0.03 0.07 -0.04 2.03 2.13 1fhoA9 PRO 84 HD2 0.06 0.05 0.28 -0.04 3.68 4.03 1fhoA9 PRO 84 HD3 0.05 0.22 0.25 -0.04 3.65 4.13 1fhoA9 SER 85 H 0.08 0.12 0.15 -0.55 8.46 8.27 1fhoA9 SER 85 HA 0.11 0.57 1.24 -0.75 4.49 5.67 1fhoA9 SER 85 HB2 0.03 -0.07 -0.08 -0.04 3.95 3.78 1fhoA9 SER 85 HB3 0.05 -0.04 0.01 -0.04 3.93 3.91 1fhoA9 PHE 86 H 0.30 0.27 0.18 -0.55 8.34 8.53 1fhoA9 PHE 86 HA 0.05 0.11 0.61 -0.75 4.62 4.64 1fhoA9 PHE 86 HB2 0.06 -0.13 0.15 -0.04 3.15 3.19 1fhoA9 PHE 86 HB3 0.06 0.07 -0.07 -0.04 3.06 3.08 1fhoA9 PHE 86 HD2 -0.02 0.08 -0.05 -0.04 7.28 7.25 1fhoA9 PHE 86 HE2 -0.26 -0.02 -0.13 -0.04 7.38 6.93 1fhoA9 PHE 86 HZ -0.69 -0.04 -0.14 -0.04 7.32 6.42 1fhoA9 ARG 87 H 0.14 0.37 0.30 -0.55 8.46 8.71 1fhoA9 ARG 87 HA -0.23 0.36 1.02 -0.75 4.34 4.74 1fhoA9 ARG 87 HB2 0.19 0.01 0.07 -0.04 1.90 2.13 1fhoA9 ARG 87 HB3 0.03 -0.07 -0.07 -0.04 1.80 1.65 1fhoA9 ARG 87 HG2 -0.01 0.01 -0.18 -0.04 1.67 1.45 1fhoA9 ARG 87 HG3 0.04 -0.04 -0.19 -0.04 1.67 1.44 1fhoA9 ARG 87 HD2 0.05 -0.05 -0.01 -0.04 3.22 3.17 1fhoA9 ARG 87 HD3 -0.04 -0.03 -0.06 -0.04 3.22 3.04 1fhoA9 ILE 88 H -0.23 0.63 0.30 -0.55 8.25 8.39 1fhoA9 ILE 88 HA -0.18 0.10 0.97 -0.75 4.18 4.32 1fhoA9 ILE 88 HB -0.62 -0.01 -0.05 -0.04 1.89 1.16 1fhoA9 ILE 88 HG12 -0.50 0.15 -0.03 -0.04 1.49 1.07 1fhoA9 ILE 88 HG13 -0.28 -0.11 0.17 -0.04 1.21 0.95 1fhoA9 ILE 88 HG23 0.09 0.03 -0.13 -0.04 0.93 0.89 1fhoA9 ILE 88 HD13 -0.12 -0.01 -0.12 -0.04 0.88 0.60 1fhoA9 LYS 89 H -0.27 0.14 0.15 -0.55 8.42 7.89 1fhoA9 LYS 89 HA -0.21 0.57 0.95 -0.75 4.32 4.86 1fhoA9 LYS 89 HB2 -0.00 0.02 -0.06 -0.04 1.87 1.79 1fhoA9 LYS 89 HB3 0.07 0.02 -0.16 -0.04 1.79 1.68 1fhoA9 LYS 89 HG2 -0.01 0.04 -0.00 -0.04 1.46 1.44 1fhoA9 LYS 89 HG3 -0.10 -0.44 -0.20 -0.04 1.46 0.68 1fhoA9 LYS 89 HD2 0.09 -0.07 -0.04 -0.04 1.69 1.63 1fhoA9 LYS 89 HD3 0.38 0.07 -0.04 -0.04 1.68 2.05 1fhoA9 LYS 89 HE2 -0.21 0.05 0.02 -0.04 2.99 2.81 1fhoA9 LYS 89 HE3 -0.07 -0.08 -0.01 -0.04 2.99 2.79 1fhoA9 PRO 90 HA -0.17 0.16 0.36 -0.51 4.44 4.28 1fhoA9 PRO 90 HB2 0.03 -0.07 -0.16 -0.04 2.28 2.03 1fhoA9 PRO 90 HB3 -0.02 0.06 0.15 -0.04 2.02 2.16 1fhoA9 PRO 90 HG2 0.00 -0.08 -0.04 -0.04 2.03 1.87 1fhoA9 PRO 90 HG3 -0.01 0.02 0.10 -0.04 2.03 2.10 1fhoA9 PRO 90 HD2 -0.05 0.03 0.07 -0.04 3.68 3.69 1fhoA9 PRO 90 HD3 -0.10 0.42 0.17 -0.04 3.65 4.09 1fhoA9 LYS 91 H -0.11 0.04 -0.84 -0.55 8.42 6.95 1fhoA9 LYS 91 HA -0.09 0.03 0.21 -0.75 4.32 3.72 1fhoA9 LYS 91 HB2 -0.08 -0.07 -0.08 -0.04 1.87 1.59 1fhoA9 LYS 91 HB3 0.01 0.14 -0.06 -0.04 1.79 1.84 1fhoA9 LYS 91 HG2 -0.08 -0.02 0.02 -0.04 1.46 1.34 1fhoA9 LYS 91 HG3 -0.06 0.03 0.09 -0.04 1.46 1.47 1fhoA9 LYS 91 HD2 -0.20 -0.09 0.04 -0.04 1.69 1.41 1fhoA9 LYS 91 HD3 -0.20 0.25 0.10 -0.04 1.68 1.78 1fhoA9 LYS 91 HE2 -0.12 -0.01 -0.03 -0.04 2.99 2.80 1fhoA9 LYS 91 HE3 -0.21 0.02 0.02 -0.04 2.99 2.78 1fhoA9 ASP 92 H 0.02 -0.05 -0.32 -0.55 8.40 7.50 1fhoA9 ASP 92 HA 0.08 -0.11 0.19 -0.75 4.63 4.03 1fhoA9 ASP 92 HB2 0.07 0.03 -0.03 -0.04 2.71 2.74 1fhoA9 ASP 92 HB3 0.06 -0.04 0.03 -0.04 2.70 2.71 1fhoA9 PHE 93 H 0.13 0.02 -0.05 -0.55 8.34 7.89 1fhoA9 PHE 93 HA 0.01 0.04 0.56 -0.75 4.62 4.48 1fhoA9 PHE 93 HB2 -0.00 0.30 0.03 -0.04 3.15 3.43 1fhoA9 PHE 93 HB3 0.01 -0.01 0.05 -0.04 3.06 3.07 1fhoA9 PHE 93 HD2 0.01 0.01 0.05 -0.04 7.28 7.31 1fhoA9 PHE 93 HE2 0.00 -0.00 0.00 -0.04 7.38 7.34 1fhoA9 PHE 93 HZ 0.00 0.00 -0.00 -0.04 7.32 7.28 1fhoA9 GLU 94 H -0.27 0.20 0.12 -0.55 8.60 8.10 1fhoA9 GLU 94 HA -0.27 0.09 0.39 -0.75 4.29 3.75 1fhoA9 GLU 94 HB2 -0.51 0.11 0.06 -0.04 2.09 1.71 1fhoA9 GLU 94 HB3 -0.30 0.04 0.19 -0.04 1.99 1.88 1fhoA9 GLU 94 HG2 -2.27 -0.01 -0.10 -0.04 2.34 -0.08 1fhoA9 GLU 94 HG3 -0.65 0.05 0.00 -0.04 2.34 1.70 1fhoA9 THR 95 H -0.15 0.22 0.28 -0.55 8.28 8.08 1fhoA9 THR 95 HA -0.01 0.17 0.89 -0.75 4.39 4.70 1fhoA9 THR 95 HB -0.12 -0.02 0.25 -0.04 4.32 4.39 1fhoA9 THR 95 HG23 -0.16 0.04 -0.03 -0.04 1.22 1.03 1fhoA9 SER 96 H 0.01 0.63 0.09 -0.55 8.46 8.64 1fhoA9 SER 96 HA 0.10 0.11 0.57 -0.75 4.49 4.52 1fhoA9 SER 96 HB2 0.12 0.01 0.17 -0.04 3.95 4.20 1fhoA9 SER 96 HB3 0.13 0.12 0.13 -0.04 3.93 4.27 1fhoA9 GLU 97 H 0.12 0.10 -0.46 -0.55 8.60 7.82 1fhoA9 GLU 97 HA 0.07 0.10 0.48 -0.75 4.29 4.18 1fhoA9 GLU 97 HB2 0.10 0.00 0.04 -0.04 2.09 2.19 1fhoA9 GLU 97 HB3 0.21 0.06 0.01 -0.04 1.99 2.22 1fhoA9 GLU 97 HG2 0.00 -0.00 -0.03 -0.04 2.34 2.27 1fhoA9 GLU 97 HG3 0.03 -0.06 0.07 -0.04 2.34 2.34 1fhoA9 TYR 98 H 0.38 0.23 -0.19 -0.55 8.29 8.16 1fhoA9 TYR 98 HA 0.05 0.08 0.38 -0.75 4.56 4.32 1fhoA9 TYR 98 HB2 0.04 0.15 0.13 -0.04 3.06 3.34 1fhoA9 TYR 98 HB3 0.04 0.04 0.07 -0.04 2.98 3.10 1fhoA9 TYR 98 HD2 0.02 -0.07 0.03 -0.04 7.15 7.09 1fhoA9 TYR 98 HE2 0.01 0.02 0.01 -0.04 6.85 6.85 1fhoA9 VAL 99 H 0.19 0.14 -0.77 -0.55 8.24 7.25 1fhoA9 VAL 99 HA 0.23 0.13 0.56 -0.75 4.13 4.29 1fhoA9 VAL 99 HB 0.20 0.18 0.17 -0.04 2.12 2.63 1fhoA9 VAL 99 HG13 0.35 -0.01 -0.03 -0.04 0.97 1.24 1fhoA9 VAL 99 HG23 0.14 -0.01 0.06 -0.04 0.95 1.10 1fhoA9 ARG 100 H 0.17 0.37 -0.02 -0.55 8.46 8.42 1fhoA9 ARG 100 HA 0.31 0.05 0.38 -0.75 4.34 4.33 1fhoA9 ARG 100 HB2 0.02 0.05 0.23 -0.04 1.90 2.17 1fhoA9 ARG 100 HB3 -0.03 0.04 -0.02 -0.04 1.80 1.75 1fhoA9 ARG 100 HG2 -0.11 -0.02 -0.08 -0.04 1.67 1.42 1fhoA9 ARG 100 HG3 -0.21 -0.06 -0.08 -0.04 1.67 1.27 1fhoA9 ARG 100 HD2 -1.41 0.04 -0.37 -0.04 3.22 1.43 1fhoA9 ARG 100 HD3 -0.40 0.04 -0.29 -0.04 3.22 2.54 1fhoA9 LYS 101 H 0.11 0.33 -0.40 -0.55 8.42 7.91 1fhoA9 LYS 101 HA 0.02 0.03 0.36 -0.75 4.32 3.98 1fhoA9 LYS 101 HB2 -0.09 0.10 0.07 -0.04 1.87 1.92 1fhoA9 LYS 101 HB3 -0.05 0.12 0.01 -0.04 1.79 1.83 1fhoA9 LYS 101 HG2 -0.09 0.01 -0.01 -0.04 1.46 1.33 1fhoA9 LYS 101 HG3 -0.09 -0.02 0.03 -0.04 1.46 1.34 1fhoA9 LYS 101 HD2 -0.53 0.00 -0.02 -0.04 1.69 1.10 1fhoA9 LYS 101 HD3 -0.25 0.02 -0.03 -0.04 1.68 1.38 1fhoA9 LYS 101 HE2 -0.32 -0.02 -0.29 -0.04 2.99 2.32 1fhoA9 LYS 101 HE3 -0.56 -0.01 -0.08 -0.04 2.99 2.30 1fhoA9 ALA 102 H 0.17 0.28 -0.58 -0.55 8.40 7.72 1fhoA9 ALA 102 HA 0.05 0.08 0.49 -0.75 4.34 4.20 1fhoA9 ALA 102 HB3 0.06 0.09 0.10 -0.04 1.41 1.62 1fhoA9 TRP 103 H 0.38 0.43 -0.03 -0.55 7.97 8.19 1fhoA9 TRP 103 HA 0.07 -0.02 0.21 -0.75 4.62 4.13 1fhoA9 TRP 103 HB2 0.09 0.10 0.10 -0.04 3.23 3.48 1fhoA9 TRP 103 HB3 0.10 0.01 -0.10 -0.04 3.23 3.20 1fhoA9 TRP 103 HD1 0.15 0.28 -0.15 -0.04 7.22 7.45 1fhoA9 TRP 103 HE1 0.10 0.02 -0.13 -0.04 10.20 10.16 1fhoA9 TRP 103 HE3 0.13 0.01 -0.13 -0.04 7.59 7.56 1fhoA9 TRP 103 HZ2 0.02 -0.05 -0.64 -0.04 7.44 6.73 1fhoA9 TRP 103 HZ3 0.05 -0.00 -0.22 -0.04 7.13 6.92 1fhoA9 TRP 103 HH2 -0.01 0.12 -0.31 -0.04 7.19 6.95 1fhoA9 LEU 104 H 0.17 0.29 -0.96 -0.55 8.37 7.33 1fhoA9 LEU 104 HA 0.09 0.04 0.32 -0.75 4.35 4.04 1fhoA9 LEU 104 HB2 0.05 0.20 0.08 -0.04 1.64 1.94 1fhoA9 LEU 104 HB3 0.03 -0.00 -0.09 -0.04 1.64 1.54 1fhoA9 LEU 104 HG 0.01 -0.06 -0.08 -0.04 1.64 1.47 1fhoA9 LEU 104 HD13 0.00 -0.01 -0.14 -0.04 0.93 0.74 1fhoA9 LEU 104 HD23 0.03 0.01 -0.24 -0.04 0.89 0.66 1fhoA9 ARG 105 H 0.05 0.46 -0.00 -0.55 8.46 8.41 1fhoA9 ARG 105 HA 0.01 0.05 0.43 -0.75 4.34 4.08 1fhoA9 ARG 105 HB2 0.01 -0.01 0.12 -0.04 1.90 1.98 1fhoA9 ARG 105 HB3 0.01 0.10 0.19 -0.04 1.80 2.05 1fhoA9 ARG 105 HG2 -0.01 0.00 -0.24 -0.04 1.67 1.39 1fhoA9 ARG 105 HG3 0.00 -0.01 -0.01 -0.04 1.67 1.61 1fhoA9 ARG 105 HD2 0.00 -0.00 -0.01 -0.04 3.22 3.17 1fhoA9 ARG 105 HD3 -0.00 -0.01 -0.02 -0.04 3.22 3.15 1fhoA9 ASP 106 H -0.00 0.64 -0.17 -0.55 8.40 8.32 1fhoA9 ASP 106 HA -0.05 0.07 0.24 -0.75 4.63 4.13 1fhoA9 ASP 106 HB2 -0.20 -0.01 -0.11 -0.04 2.71 2.35 1fhoA9 ASP 106 HB3 -0.25 -0.05 -0.09 -0.04 2.70 2.28 1fhoA9 ILE 107 H 0.06 0.37 -0.66 -0.55 8.25 7.47 1fhoA9 ILE 107 HA 0.08 0.06 0.62 -0.75 4.18 4.19 1fhoA9 ILE 107 HB 0.21 0.15 0.02 -0.04 1.89 2.23 1fhoA9 ILE 107 HG12 0.12 -0.02 -0.09 -0.04 1.49 1.45 1fhoA9 ILE 107 HG13 0.16 -0.01 -0.01 -0.04 1.21 1.31 1fhoA9 ILE 107 HG23 0.08 0.03 -0.12 -0.04 0.93 0.88 1fhoA9 ILE 107 HD13 0.19 -0.02 -0.08 -0.04 0.88 0.94 1fhoA9 ALA 108 H 0.04 0.34 -0.23 -0.55 8.40 8.00 1fhoA9 ALA 108 HA 0.02 0.03 0.39 -0.75 4.34 4.03 1fhoA9 ALA 108 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1fhoA9 GLU 109 H 0.02 0.13 -0.92 -0.55 8.60 7.29 1fhoA9 GLU 109 HA 0.01 0.13 0.34 -0.75 4.29 4.01 1fhoA9 GLU 109 HB2 0.01 -0.15 0.01 -0.04 2.09 1.91 1fhoA9 GLU 109 HB3 0.00 0.11 -0.12 -0.04 1.99 1.94 1fhoA9 GLU 109 HG2 0.00 0.05 -0.23 -0.04 2.34 2.13 1fhoA9 GLU 109 HG3 0.00 -0.02 -0.02 -0.04 2.34 2.26 1fhoA9 GLU 110 H 0.02 0.23 -0.15 -0.55 8.60 8.15 1fhoA9 GLU 110 HA 0.00 0.16 0.54 -0.75 4.29 4.24 1fhoA9 GLU 110 HB2 0.03 -0.00 -0.01 -0.04 2.09 2.07 1fhoA9 GLU 110 HB3 0.03 -0.05 0.06 -0.04 1.99 1.99 1fhoA9 GLU 110 HG2 0.13 -0.06 0.03 -0.04 2.34 2.40 1fhoA9 GLU 110 HG3 0.07 0.06 0.11 -0.04 2.34 2.53 1fhoA9 GLN 111 H 0.00 0.18 0.19 -0.55 8.47 8.30 1fhoA9 GLN 111 HA 0.08 0.02 0.37 -0.75 4.36 4.08 1fhoA9 GLN 111 HB2 0.09 -0.07 0.18 -0.04 2.15 2.31 1fhoA9 GLN 111 HB3 -0.05 0.01 0.03 -0.04 2.02 1.97 1fhoA9 GLN 111 HG2 0.03 0.22 -0.02 -0.04 2.40 2.59 1fhoA9 GLN 111 HG3 -0.20 -0.02 0.02 -0.04 2.39 2.15 1fhoA9 GLN 111 HE21 0.01 0.28 -0.26 -0.04 6.97 6.96 1fhoA9 GLN 111 HE22 0.02 -0.01 -0.15 -0.04 7.69 7.51 1fhoA9 GLU 112 H 0.04 0.33 -0.28 -0.55 8.60 8.15 1fhoA9 GLU 112 HA 0.04 0.17 0.16 -0.75 4.29 3.91 1fhoA9 GLU 112 HB2 0.02 -0.06 0.02 -0.04 2.09 2.02 1fhoA9 GLU 112 HB3 0.02 0.16 -0.06 -0.04 1.99 2.06 1fhoA9 GLU 112 HG2 0.01 0.09 -0.03 -0.04 2.34 2.37 1fhoA9 GLU 112 HG3 0.02 -0.14 0.01 -0.04 2.34 2.19 1fhoA9 LYS 113 H 0.10 0.01 -0.67 -0.55 8.42 7.31 1fhoA9 LYS 113 HA -0.01 0.09 0.47 -0.75 4.32 4.11 1fhoA9 LYS 113 HB2 0.03 -0.05 0.07 -0.04 1.87 1.88 1fhoA9 LYS 113 HB3 -0.14 0.06 -0.00 -0.04 1.79 1.66 1fhoA9 LYS 113 HG2 -0.02 0.04 0.01 -0.04 1.46 1.44 1fhoA9 LYS 113 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.43 1fhoA9 LYS 113 HD2 0.05 -0.13 -0.03 -0.04 1.69 1.53 1fhoA9 LYS 113 HD3 0.08 0.01 0.01 -0.04 1.68 1.74 1fhoA9 LYS 113 HE2 0.02 0.02 0.00 -0.04 2.99 2.99 1fhoA9 LYS 113 HE3 0.01 0.03 0.00 -0.04 2.99 3.00 1fhoA9 TYR 114 H 0.33 0.17 -0.02 -0.55 8.29 8.22 1fhoA9 TYR 114 HA 0.00 0.06 0.45 -0.75 4.56 4.32 1fhoA9 TYR 114 HB2 0.01 0.16 0.16 -0.04 3.06 3.34 1fhoA9 TYR 114 HB3 0.01 0.02 0.04 -0.04 2.98 3.00 1fhoA9 TYR 114 HD2 0.00 -0.02 0.08 -0.04 7.15 7.17 1fhoA9 TYR 114 HE2 0.00 -0.01 0.03 -0.04 6.85 6.83 1fhoA9 ALA 115 H 0.13 0.32 -0.18 -0.55 8.40 8.12 1fhoA9 ALA 115 HA 0.05 0.07 0.42 -0.75 4.34 4.13 1fhoA9 ALA 115 HB3 0.03 0.04 0.03 -0.04 1.41 1.47 1fhoA9 ALA 116 H 0.03 0.16 -0.74 -0.55 8.40 7.31 1fhoA9 ALA 116 HA -0.00 0.02 0.31 -0.75 4.34 3.91 1fhoA9 ALA 116 HB3 0.00 0.04 0.04 -0.04 1.41 1.45 1fhoA9 GLU 117 H 0.01 0.43 0.09 -0.55 8.60 8.58 1fhoA9 GLU 117 HA 0.00 -0.04 0.25 -0.75 4.29 3.75 1fhoA9 GLU 117 HB2 -0.00 -0.03 0.15 -0.04 2.09 2.16 1fhoA9 GLU 117 HB3 -0.00 -0.06 0.02 -0.04 1.99 1.91 1fhoA9 GLU 117 HG2 -0.00 0.01 -0.56 -0.04 2.34 1.74 1fhoA9 GLU 117 HG3 -0.00 0.06 0.05 -0.04 2.34 2.41 1fhoA9 ARG 118 H 0.01 0.19 -0.44 -0.55 8.46 7.66 1fhoA9 ARG 118 HA -0.00 0.04 0.53 -0.75 4.34 4.15 1fhoA9 ARG 118 HB2 -0.00 0.14 -0.25 -0.04 1.90 1.75 1fhoA9 ARG 118 HB3 -0.00 0.08 -0.10 -0.04 1.80 1.73 1fhoA9 ARG 118 HG2 -0.01 -0.02 0.07 -0.04 1.67 1.66 1fhoA9 ARG 118 HG3 -0.01 -0.01 0.13 -0.04 1.67 1.74 1fhoA9 ARG 118 HD2 -0.00 0.00 -0.02 -0.04 3.22 3.16 1fhoA9 ARG 118 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.14 1fhoA9 ASP 119 H -0.01 0.19 0.04 -0.55 8.40 8.07 1fhoA9 ASP 119 HA -0.02 0.27 0.75 -0.75 4.63 4.87 1fhoA9 ASP 119 HB2 -0.02 0.08 -0.07 -0.04 2.71 2.66 1fhoA9 ASP 119 HB3 -0.02 -0.03 0.08 -0.04 2.70 2.69