============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 10 1.000 23.939 63.481 6.294 -99.200 -91.000 PHE 29 1.000 13.584 51.443 -9.745 -99.200 -91.000 TYR 30 0.840 14.827 46.958 -7.574 -99.200 -91.000 TRP 48 1.040 14.712 35.686 -6.076 -99.200 -91.000 TRP6 48 1.020 16.950 36.437 -5.895 -99.200 -91.000 HIS 56 0.900 17.727 44.040 1.768 -99.200 -91.000 TYR 64 0.840 16.477 54.764 14.398 -99.200 -91.000 PHE 68 1.000 20.283 54.896 17.439 -99.200 -91.000 PHE 75 1.000 12.437 57.726 7.697 -99.200 -91.000 HIS 79 0.900 18.878 61.317 -2.018 -99.200 -91.000 TRP 103 1.040 19.486 56.509 -13.729 -99.200 -91.000 TRP6 103 1.020 20.927 57.829 -12.389 -99.200 -91.000 PHE 114 1.000 24.325 54.334 3.760 -99.200 -91.000 TYR 115 0.840 22.721 48.617 3.640 -99.200 -91.000 TYR 133 0.840 21.565 38.738 5.005 -99.200 -91.000 HIS 141 0.900 19.627 41.954 -4.051 -99.200 -91.000 TYR 142 0.840 27.299 46.617 -9.638 -99.200 -91.000 TYR 143 0.840 29.476 41.901 -9.212 -99.200 -91.000 TYR 149 0.840 23.564 48.506 -18.971 -99.200 -91.000 TRP 155 1.040 15.371 43.237 -26.898 -99.200 -91.000 TRP6 155 1.020 15.177 41.324 -25.522 -99.200 -91.000 TYR 158 0.840 23.069 51.779 -33.105 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fzfA1 GLY 10 HA2 -0.21 -0.10 0.12 -0.51 4.01 3.31 2fzfA1 GLY 10 HA3 -0.20 0.21 0.18 -0.51 4.01 3.68 2fzfA1 LEU 11 H -0.07 0.67 0.35 -0.55 8.37 8.77 2fzfA1 LEU 11 HA 0.00 0.19 0.87 -0.75 4.35 4.67 2fzfA1 LEU 11 HB2 0.03 -0.05 -0.10 -0.04 1.64 1.48 2fzfA1 LEU 11 HB3 0.07 0.02 -0.01 -0.04 1.64 1.68 2fzfA1 LEU 11 HG -0.06 -0.01 -0.06 -0.04 1.64 1.46 2fzfA1 LEU 11 HD13 0.19 -0.01 -0.08 -0.04 0.93 0.99 2fzfA1 LEU 11 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81 2fzfA1 PRO 12 HA 0.03 0.06 0.49 -0.51 4.44 4.52 2fzfA1 PRO 12 HB2 0.02 -0.12 0.04 -0.04 2.28 2.18 2fzfA1 PRO 12 HB3 0.02 0.11 0.12 -0.04 2.02 2.24 2fzfA1 PRO 12 HG2 0.04 -0.13 0.10 -0.04 2.03 1.99 2fzfA1 PRO 12 HG3 0.02 0.09 0.08 -0.04 2.03 2.19 2fzfA1 PRO 12 HD2 0.03 0.10 0.25 -0.04 3.68 4.02 2fzfA1 PRO 12 HD3 0.02 0.24 0.20 -0.04 3.65 4.06 2fzfA1 ILE 13 H 0.03 0.17 0.16 -0.55 8.25 8.07 2fzfA1 ILE 13 HA 0.07 0.11 0.28 -0.75 4.18 3.88 2fzfA1 ILE 13 HB 0.03 0.01 0.13 -0.04 1.89 2.02 2fzfA1 ILE 13 HG12 0.01 0.03 -0.11 -0.04 1.49 1.38 2fzfA1 ILE 13 HG13 -0.02 -0.01 -0.01 -0.04 1.21 1.13 2fzfA1 ILE 13 HG23 0.00 -0.02 -0.15 -0.04 0.93 0.72 2fzfA1 ILE 13 HD13 0.14 0.00 -0.01 -0.04 0.88 0.97 2fzfA1 GLU 14 H 0.02 0.01 -0.43 -0.55 8.60 7.65 2fzfA1 GLU 14 HA 0.01 0.06 0.34 -0.75 4.29 3.95 2fzfA1 GLU 14 HB2 0.01 -0.02 0.05 -0.04 2.09 2.09 2fzfA1 GLU 14 HB3 0.02 0.02 -0.02 -0.04 1.99 1.97 2fzfA1 GLU 14 HG2 0.01 0.01 -0.02 -0.04 2.34 2.30 2fzfA1 GLU 14 HG3 0.01 0.00 -0.07 -0.04 2.34 2.24 2fzfA1 LYS 15 H 0.05 0.45 -0.29 -0.55 8.42 8.07 2fzfA1 LYS 15 HA 0.05 0.10 0.69 -0.75 4.32 4.40 2fzfA1 LYS 15 HB2 0.08 -0.03 0.13 -0.04 1.87 2.01 2fzfA1 LYS 15 HB3 0.05 -0.03 0.04 -0.04 1.79 1.81 2fzfA1 LYS 15 HG2 0.08 0.26 -0.02 -0.04 1.46 1.74 2fzfA1 LYS 15 HG3 0.18 -0.01 -0.05 -0.04 1.46 1.54 2fzfA1 LYS 15 HD2 0.05 -0.01 0.04 -0.04 1.69 1.73 2fzfA1 LYS 15 HD3 0.08 -0.03 0.02 -0.04 1.68 1.71 2fzfA1 LYS 15 HE2 0.05 -0.02 0.02 -0.04 2.99 3.01 2fzfA1 LYS 15 HE3 0.06 0.01 0.00 -0.04 2.99 3.02 2fzfA1 MET 16 H 0.05 0.43 -0.50 -0.55 8.47 7.90 2fzfA1 MET 16 HA 0.17 0.09 0.54 -0.75 4.52 4.56 2fzfA1 MET 16 HB2 -0.03 0.14 0.12 -0.04 2.15 2.34 2fzfA1 MET 16 HB3 -0.06 -0.03 -0.03 -0.04 2.03 1.87 2fzfA1 MET 16 HG2 -0.09 -0.06 0.02 -0.04 2.63 2.47 2fzfA1 MET 16 HG3 0.00 0.04 0.01 -0.04 2.56 2.57 2fzfA1 MET 16 HE3 -0.71 -0.01 -0.01 -0.04 2.10 1.33 2fzfA1 ALA 17 H 0.05 0.19 0.00 -0.55 8.40 8.10 2fzfA1 ALA 17 HA 0.03 0.15 0.41 -0.75 4.34 4.18 2fzfA1 ALA 17 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 2fzfA1 ASP 18 H 0.09 0.15 -0.76 -0.55 8.40 7.32 2fzfA1 ASP 18 HA -0.15 0.07 0.43 -0.75 4.63 4.23 2fzfA1 ASP 18 HB2 -0.13 0.18 -0.02 -0.04 2.71 2.70 2fzfA1 ASP 18 HB3 -0.61 -0.04 0.05 -0.04 2.70 2.07 2fzfA1 PHE 19 H 0.18 0.44 -0.49 -0.55 8.34 7.92 2fzfA1 PHE 19 HA 0.01 0.12 0.89 -0.75 4.62 4.88 2fzfA1 PHE 19 HB2 0.03 0.11 -0.03 -0.04 3.15 3.22 2fzfA1 PHE 19 HB3 0.03 -0.17 0.04 -0.04 3.06 2.92 2fzfA1 PHE 19 HD2 0.03 0.01 -0.08 -0.04 7.28 7.19 2fzfA1 PHE 19 HE2 0.02 0.02 -0.07 -0.04 7.38 7.31 2fzfA1 PHE 19 HZ 0.01 -0.05 -0.10 -0.04 7.32 7.13 2fzfA1 SER 20 H 0.15 0.04 0.14 -0.55 8.46 8.24 2fzfA1 SER 20 HA 0.05 0.26 0.59 -0.75 4.49 4.64 2fzfA1 SER 20 HB2 0.01 -0.09 0.21 -0.04 3.95 4.05 2fzfA1 SER 20 HB3 0.02 0.14 0.13 -0.04 3.93 4.17 2fzfA1 LEU 21 H 0.06 0.20 0.21 -0.55 8.37 8.29 2fzfA1 LEU 21 HA 0.08 0.17 0.48 -0.75 4.35 4.33 2fzfA1 LEU 21 HB2 0.09 0.11 0.19 -0.04 1.64 1.98 2fzfA1 LEU 21 HB3 0.21 -0.03 0.16 -0.04 1.64 1.94 2fzfA1 LEU 21 HG 0.08 0.09 0.06 -0.04 1.64 1.83 2fzfA1 LEU 21 HD13 0.27 -0.01 -0.21 -0.04 0.93 0.95 2fzfA1 LEU 21 HD23 0.08 -0.00 0.07 -0.04 0.89 1.00 2fzfA1 GLU 22 H -0.09 0.08 -0.03 -0.55 8.60 8.02 2fzfA1 GLU 22 HA -0.31 0.14 0.45 -0.75 4.29 3.82 2fzfA1 GLU 22 HB2 -0.44 0.07 -0.02 -0.04 2.09 1.66 2fzfA1 GLU 22 HB3 -1.81 0.11 0.07 -0.04 1.99 0.32 2fzfA1 GLU 22 HG2 -0.17 -0.28 0.11 -0.04 2.34 1.96 2fzfA1 GLU 22 HG3 -0.25 0.08 0.01 -0.04 2.34 2.14 2fzfA1 GLU 23 H 0.01 -0.02 -0.27 -0.55 8.60 7.77 2fzfA1 GLU 23 HA 0.04 0.19 0.43 -0.75 4.29 4.19 2fzfA1 GLU 23 HB2 0.16 -0.12 0.14 -0.04 2.09 2.23 2fzfA1 GLU 23 HB3 0.22 0.09 -0.02 -0.04 1.99 2.23 2fzfA1 GLU 23 HG2 0.09 0.08 0.02 -0.04 2.34 2.49 2fzfA1 GLU 23 HG3 0.05 -0.05 0.04 -0.04 2.34 2.34 2fzfA1 LEU 24 H 0.10 0.50 -0.26 -0.55 8.37 8.16 2fzfA1 LEU 24 HA 0.12 0.04 0.44 -0.75 4.35 4.19 2fzfA1 LEU 24 HB2 0.10 0.10 0.18 -0.04 1.64 1.98 2fzfA1 LEU 24 HB3 0.15 -0.06 0.01 -0.04 1.64 1.70 2fzfA1 LEU 24 HG 0.13 0.20 -0.09 -0.04 1.64 1.84 2fzfA1 LEU 24 HD13 -0.04 0.01 -0.07 -0.04 0.93 0.78 2fzfA1 LEU 24 HD23 0.03 -0.00 -0.00 -0.04 0.89 0.87 2fzfA1 LEU 25 H 0.15 0.71 -0.02 -0.55 8.37 8.66 2fzfA1 LEU 25 HA 0.25 -0.04 0.36 -0.75 4.35 4.16 2fzfA1 LEU 25 HB2 0.29 0.08 0.18 -0.04 1.64 2.15 2fzfA1 LEU 25 HB3 0.39 -0.06 0.03 -0.04 1.64 1.97 2fzfA1 LEU 25 HG 0.19 0.15 0.10 -0.04 1.64 2.04 2fzfA1 LEU 25 HD13 0.25 -0.03 -0.07 -0.04 0.93 1.05 2fzfA1 LEU 25 HD23 0.22 -0.02 0.01 -0.04 0.89 1.06 2fzfA1 GLY 26 H 0.12 0.51 -0.41 -0.55 8.43 8.10 2fzfA1 GLY 26 HA2 -0.14 -0.09 0.41 -0.51 4.01 3.69 2fzfA1 GLY 26 HA3 -0.14 0.30 0.38 -0.51 4.01 4.05 2fzfA1 MET 27 H 0.08 0.50 -0.05 -0.55 8.47 8.45 2fzfA1 MET 27 HA 0.05 0.05 0.48 -0.75 4.52 4.36 2fzfA1 MET 27 HB2 0.06 0.16 0.31 -0.04 2.15 2.64 2fzfA1 MET 27 HB3 -0.12 -0.10 0.05 -0.04 2.03 1.82 2fzfA1 MET 27 HG2 -0.07 0.14 0.10 -0.04 2.63 2.75 2fzfA1 MET 27 HG3 -0.07 0.20 0.11 -0.04 2.56 2.76 2fzfA1 MET 27 HE3 -0.05 0.03 0.05 -0.04 2.10 2.09 2fzfA1 ALA 28 H 0.07 0.64 -0.07 -0.55 8.40 8.50 2fzfA1 ALA 28 HA -0.25 0.00 0.38 -0.75 4.34 3.72 2fzfA1 ALA 28 HB3 0.22 0.03 0.08 -0.04 1.41 1.70 2fzfA1 ILE 29 H 0.14 0.64 -0.07 -0.55 8.25 8.41 2fzfA1 ILE 29 HA 0.12 -0.05 0.38 -0.75 4.18 3.88 2fzfA1 ILE 29 HB 0.36 0.18 0.15 -0.04 1.89 2.54 2fzfA1 ILE 29 HG12 0.12 -0.11 0.01 -0.04 1.49 1.47 2fzfA1 ILE 29 HG13 0.14 0.34 0.12 -0.04 1.21 1.77 2fzfA1 ILE 29 HG23 0.18 -0.03 -0.10 -0.04 0.93 0.94 2fzfA1 ILE 29 HD13 -0.04 -0.02 -0.09 -0.04 0.88 0.68 2fzfA1 LYS 30 H 0.19 0.66 -0.18 -0.55 8.42 8.54 2fzfA1 LYS 30 HA -0.19 -0.06 0.38 -0.75 4.32 3.70 2fzfA1 LYS 30 HB2 0.13 0.11 0.16 -0.04 1.87 2.23 2fzfA1 LYS 30 HB3 -0.03 0.16 0.17 -0.04 1.79 2.06 2fzfA1 LYS 30 HG2 -0.17 -0.03 -0.08 -0.04 1.46 1.14 2fzfA1 LYS 30 HG3 -0.34 -0.09 0.05 -0.04 1.46 1.04 2fzfA1 LYS 30 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.56 2fzfA1 LYS 30 HD3 -0.02 0.10 -0.03 -0.04 1.68 1.69 2fzfA1 LYS 30 HE2 -0.10 -0.02 -0.04 -0.04 2.99 2.79 2fzfA1 LYS 30 HE3 -0.20 -0.09 -0.03 -0.04 2.99 2.63 2fzfA1 ALA 31 H -0.08 0.67 -0.10 -0.55 8.40 8.34 2fzfA1 ALA 31 HA -0.16 0.02 0.45 -0.75 4.34 3.90 2fzfA1 ALA 31 HB3 -0.20 0.02 0.11 -0.04 1.41 1.31 2fzfA1 GLU 32 H 0.01 0.67 -0.03 -0.55 8.60 8.70 2fzfA1 GLU 32 HA 0.06 -0.01 0.48 -0.75 4.29 4.07 2fzfA1 GLU 32 HB2 0.11 0.20 0.13 -0.04 2.09 2.49 2fzfA1 GLU 32 HB3 0.09 -0.04 -0.01 -0.04 1.99 1.99 2fzfA1 GLU 32 HG2 0.27 -0.16 -0.08 -0.04 2.34 2.33 2fzfA1 GLU 32 HG3 0.17 0.03 0.14 -0.04 2.34 2.64 2fzfA1 ILE 33 H -0.03 0.53 -0.25 -0.55 8.25 7.95 2fzfA1 ILE 33 HA -0.02 -0.00 0.53 -0.75 4.18 3.94 2fzfA1 ILE 33 HB -0.11 0.16 0.20 -0.04 1.89 2.10 2fzfA1 ILE 33 HG12 -0.02 -0.09 0.03 -0.04 1.49 1.37 2fzfA1 ILE 33 HG13 -0.00 0.26 0.08 -0.04 1.21 1.50 2fzfA1 ILE 33 HG23 -0.09 -0.02 -0.10 -0.04 0.93 0.67 2fzfA1 ILE 33 HD13 -0.08 -0.03 -0.08 -0.04 0.88 0.65 2fzfA1 GLY 34 H -0.10 0.56 -0.01 -0.55 8.43 8.33 2fzfA1 GLY 34 HA2 -0.07 -0.01 0.39 -0.51 4.01 3.81 2fzfA1 GLY 34 HA3 -0.12 0.13 0.32 -0.51 4.01 3.84 2fzfA1 ALA 35 H -0.06 0.45 -0.29 -0.55 8.40 7.96 2fzfA1 ALA 35 HA -0.13 0.01 0.46 -0.75 4.34 3.93 2fzfA1 ALA 35 HB3 0.01 0.04 0.13 -0.04 1.41 1.54 2fzfA1 ARG 36 H 0.02 0.57 -0.01 -0.55 8.46 8.49 2fzfA1 ARG 36 HA 0.10 -0.00 0.37 -0.75 4.34 4.05 2fzfA1 ARG 36 HB2 0.01 0.16 0.22 -0.04 1.90 2.25 2fzfA1 ARG 36 HB3 -0.00 0.10 0.15 -0.04 1.80 2.01 2fzfA1 ARG 36 HG2 -0.00 -0.09 -0.04 -0.04 1.67 1.49 2fzfA1 ARG 36 HG3 -0.02 0.05 0.04 -0.04 1.67 1.70 2fzfA1 ARG 36 HD2 -0.01 0.02 0.07 -0.04 3.22 3.26 2fzfA1 ARG 36 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2fzfA1 GLU 37 H -0.01 0.45 -0.34 -0.55 8.60 8.15 2fzfA1 GLU 37 HA -0.02 0.02 0.53 -0.75 4.29 4.06 2fzfA1 GLU 37 HB2 -0.03 -0.06 0.10 -0.04 2.09 2.06 2fzfA1 GLU 37 HB3 -0.03 0.01 0.08 -0.04 1.99 2.01 2fzfA1 GLU 37 HG2 -0.03 0.12 0.12 -0.04 2.34 2.51 2fzfA1 GLU 37 HG3 -0.02 0.04 -0.17 -0.04 2.34 2.15 2fzfA1 PHE 38 H 0.04 0.47 -0.46 -0.55 8.34 7.84 2fzfA1 PHE 38 HA -0.12 -0.04 0.48 -0.75 4.62 4.19 2fzfA1 PHE 38 HB2 -0.21 0.12 -0.11 -0.04 3.15 2.92 2fzfA1 PHE 38 HB3 -0.38 0.18 0.29 -0.04 3.06 3.11 2fzfA1 PHE 38 HD2 -0.69 0.18 -0.04 -0.04 7.28 6.69 2fzfA1 PHE 38 HE2 -0.13 -0.04 -0.01 -0.04 7.38 7.16 2fzfA1 PHE 38 HZ 0.00 0.08 0.02 -0.04 7.32 7.38 2fzfA1 TYR 39 H -0.07 0.61 0.06 -0.55 8.29 8.34 2fzfA1 TYR 39 HA -0.42 0.01 0.52 -0.75 4.56 3.91 2fzfA1 TYR 39 HB2 -0.07 0.11 0.14 -0.04 3.06 3.19 2fzfA1 TYR 39 HB3 -0.10 0.05 0.06 -0.04 2.98 2.95 2fzfA1 TYR 39 HD2 -0.06 -0.01 -0.06 -0.04 7.15 6.98 2fzfA1 TYR 39 HE2 0.13 -0.02 -0.05 -0.04 6.85 6.87 2fzfA1 LYS 40 H -0.00 0.50 -0.17 -0.55 8.42 8.19 2fzfA1 LYS 40 HA -0.03 -0.01 0.36 -0.75 4.32 3.89 2fzfA1 LYS 40 HB2 -0.03 0.09 0.18 -0.04 1.87 2.07 2fzfA1 LYS 40 HB3 -0.03 -0.00 -0.05 -0.04 1.79 1.66 2fzfA1 LYS 40 HG2 -0.01 0.04 0.06 -0.04 1.46 1.50 2fzfA1 LYS 40 HG3 -0.02 -0.02 0.00 -0.04 1.46 1.38 2fzfA1 LYS 40 HD2 -0.02 -0.04 0.07 -0.04 1.69 1.65 2fzfA1 LYS 40 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.60 2fzfA1 LYS 40 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 2fzfA1 LYS 40 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.93 2fzfA1 SER 41 H -0.13 0.30 -0.47 -0.55 8.46 7.61 2fzfA1 SER 41 HA -0.07 0.07 0.57 -0.75 4.49 4.30 2fzfA1 SER 41 HB2 -0.15 -0.17 0.20 -0.04 3.95 3.79 2fzfA1 SER 41 HB3 -0.08 0.52 0.21 -0.04 3.93 4.54 2fzfA1 LEU 42 H -0.29 0.34 -0.11 -0.55 8.37 7.77 2fzfA1 LEU 42 HA -0.17 0.05 0.48 -0.75 4.35 3.96 2fzfA1 LEU 42 HB2 -0.52 0.16 0.28 -0.04 1.64 1.52 2fzfA1 LEU 42 HB3 -0.13 -0.04 0.08 -0.04 1.64 1.51 2fzfA1 LEU 42 HG -0.54 0.01 0.01 -0.04 1.64 1.09 2fzfA1 LEU 42 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.87 2fzfA1 LEU 42 HD23 -0.05 -0.01 0.02 -0.04 0.89 0.80 2fzfA1 ALA 43 H -0.08 0.70 -0.03 -0.55 8.40 8.45 2fzfA1 ALA 43 HA -0.04 -0.11 0.24 -0.75 4.34 3.68 2fzfA1 ALA 43 HB3 -0.03 0.00 -0.03 -0.04 1.41 1.32 2fzfA1 GLU 44 H -0.05 0.36 -0.40 -0.55 8.60 7.96 2fzfA1 GLU 44 HA -0.03 -0.09 0.30 -0.75 4.29 3.72 2fzfA1 GLU 44 HB2 -0.05 0.20 0.27 -0.04 2.09 2.48 2fzfA1 GLU 44 HB3 -0.04 0.07 -0.02 -0.04 1.99 1.96 2fzfA1 GLU 44 HG2 -0.03 -0.03 0.03 -0.04 2.34 2.27 2fzfA1 GLU 44 HG3 -0.02 -0.10 0.08 -0.04 2.34 2.26 2fzfA1 LYS 45 H -0.05 0.52 -0.60 -0.55 8.42 7.74 2fzfA1 LYS 45 HA -0.03 0.00 0.88 -0.75 4.32 4.42 2fzfA1 LYS 45 HB2 -0.05 0.05 0.23 -0.04 1.87 2.07 2fzfA1 LYS 45 HB3 -0.03 -0.19 0.09 -0.04 1.79 1.63 2fzfA1 LYS 45 HG2 -0.03 -0.07 -0.13 -0.04 1.46 1.19 2fzfA1 LYS 45 HG3 -0.04 0.07 -0.10 -0.04 1.46 1.35 2fzfA1 LYS 45 HD2 -0.04 -0.06 -0.14 -0.04 1.69 1.40 2fzfA1 LYS 45 HD3 -0.03 0.23 -0.06 -0.04 1.68 1.78 2fzfA1 LYS 45 HE2 -0.04 0.01 0.03 -0.04 2.99 2.95 2fzfA1 LYS 45 HE3 -0.03 -0.32 -0.40 -0.04 2.99 2.19 2fzfA1 ILE 46 H -0.02 0.01 0.08 -0.55 8.25 7.77 2fzfA1 ILE 46 HA -0.05 0.14 0.59 -0.75 4.18 4.11 2fzfA1 ILE 46 HB -0.03 0.09 0.01 -0.04 1.89 1.92 2fzfA1 ILE 46 HG12 -0.05 0.77 -0.33 -0.04 1.49 1.84 2fzfA1 ILE 46 HG13 -0.04 -0.21 -0.16 -0.04 1.21 0.76 2fzfA1 ILE 46 HG23 -0.05 -0.25 -0.07 -0.04 0.93 0.52 2fzfA1 ILE 46 HD13 -0.05 -0.06 0.07 -0.04 0.88 0.79 2fzfA1 LYS 47 H -0.01 0.21 0.15 -0.55 8.42 8.21 2fzfA1 LYS 47 HA 0.00 0.03 0.34 -0.75 4.32 3.94 2fzfA1 LYS 47 HB2 -0.00 0.26 -0.21 -0.04 1.87 1.87 2fzfA1 LYS 47 HB3 0.01 -0.01 0.25 -0.04 1.79 2.01 2fzfA1 LYS 47 HG2 0.00 0.04 0.01 -0.04 1.46 1.47 2fzfA1 LYS 47 HG3 0.00 -0.00 0.08 -0.04 1.46 1.50 2fzfA1 LYS 47 HD2 -0.01 -0.25 -0.30 -0.04 1.69 1.09 2fzfA1 LYS 47 HD3 -0.01 0.07 -0.05 -0.04 1.68 1.65 2fzfA1 LYS 47 HE2 -0.01 0.13 0.13 -0.04 2.99 3.20 2fzfA1 LYS 47 HE3 -0.00 0.02 0.06 -0.04 2.99 3.02 2fzfA1 ILE 48 H -0.01 0.03 -0.46 -0.55 8.25 7.25 2fzfA1 ILE 48 HA 0.04 0.29 0.91 -0.75 4.18 4.66 2fzfA1 ILE 48 HB -0.06 -0.15 0.15 -0.04 1.89 1.79 2fzfA1 ILE 48 HG12 -0.02 0.12 -0.14 -0.04 1.49 1.40 2fzfA1 ILE 48 HG13 -0.07 0.41 -0.30 -0.04 1.21 1.21 2fzfA1 ILE 48 HG23 -0.01 -0.03 -0.05 -0.04 0.93 0.80 2fzfA1 ILE 48 HD13 -0.33 -0.01 -0.02 -0.04 0.88 0.48 2fzfA1 GLU 49 H 0.03 0.31 -0.09 -0.55 8.60 8.31 2fzfA1 GLU 49 HA 0.02 0.01 0.31 -0.75 4.29 3.88 2fzfA1 GLU 49 HB2 0.02 0.05 0.15 -0.04 2.09 2.27 2fzfA1 GLU 49 HB3 0.02 0.04 0.09 -0.04 1.99 2.09 2fzfA1 GLU 49 HG2 0.04 -0.00 0.08 -0.04 2.34 2.42 2fzfA1 GLU 49 HG3 0.04 0.02 0.08 -0.04 2.34 2.44 2fzfA1 ALA 50 H 0.01 0.39 0.58 -0.55 8.40 8.83 2fzfA1 ALA 50 HA 0.02 0.10 0.47 -0.75 4.34 4.17 2fzfA1 ALA 50 HB3 0.05 0.06 -0.06 -0.04 1.41 1.43 2fzfA1 LEU 51 H -0.00 0.35 0.21 -0.55 8.37 8.38 2fzfA1 LEU 51 HA -0.00 0.12 0.61 -0.75 4.35 4.32 2fzfA1 LEU 51 HB2 -0.06 0.05 0.13 -0.04 1.64 1.72 2fzfA1 LEU 51 HB3 -0.06 0.03 0.17 -0.04 1.64 1.74 2fzfA1 LEU 51 HG -0.03 0.00 -0.10 -0.04 1.64 1.47 2fzfA1 LEU 51 HD13 -0.00 -0.00 0.06 -0.04 0.93 0.94 2fzfA1 LEU 51 HD23 -0.11 0.03 -0.02 -0.04 0.89 0.75 2fzfA1 LYS 52 H -0.01 0.34 0.14 -0.55 8.42 8.34 2fzfA1 LYS 52 HA -0.01 0.14 0.35 -0.75 4.32 4.05 2fzfA1 LYS 52 HB2 -0.01 -0.04 0.05 -0.04 1.87 1.82 2fzfA1 LYS 52 HB3 -0.00 -0.08 -0.06 -0.04 1.79 1.61 2fzfA1 LYS 52 HG2 -0.00 -0.04 -0.19 -0.04 1.46 1.19 2fzfA1 LYS 52 HG3 -0.02 0.24 -0.02 -0.04 1.46 1.63 2fzfA1 LYS 52 HD2 0.00 -0.08 -0.13 -0.04 1.69 1.44 2fzfA1 LYS 52 HD3 -0.01 0.05 -0.12 -0.04 1.68 1.56 2fzfA1 LYS 52 HE2 -0.01 -0.14 0.00 -0.04 2.99 2.80 2fzfA1 LYS 52 HE3 -0.00 -0.08 -0.03 -0.04 2.99 2.83 2fzfA1 GLU 53 H 0.01 -0.04 -0.71 -0.55 8.60 7.31 2fzfA1 GLU 53 HA 0.03 0.09 0.37 -0.75 4.29 4.04 2fzfA1 GLU 53 HB2 0.01 -0.06 0.03 -0.04 2.09 2.03 2fzfA1 GLU 53 HB3 0.01 0.08 -0.02 -0.04 1.99 2.02 2fzfA1 GLU 53 HG2 0.02 -0.04 -0.07 -0.04 2.34 2.22 2fzfA1 GLU 53 HG3 0.01 0.05 -0.05 -0.04 2.34 2.31 2fzfA1 LYS 54 H 0.02 0.43 0.04 -0.55 8.42 8.35 2fzfA1 LYS 54 HA 0.10 0.02 0.44 -0.75 4.32 4.12 2fzfA1 LYS 54 HB2 0.02 0.04 0.28 -0.04 1.87 2.18 2fzfA1 LYS 54 HB3 0.05 -0.00 0.00 -0.04 1.79 1.80 2fzfA1 LYS 54 HG2 0.02 -0.00 0.05 -0.04 1.46 1.48 2fzfA1 LYS 54 HG3 0.01 -0.01 0.06 -0.04 1.46 1.47 2fzfA1 LYS 54 HD2 -0.01 -0.10 0.01 -0.04 1.69 1.54 2fzfA1 LYS 54 HD3 0.01 0.33 0.16 -0.04 1.68 2.13 2fzfA1 LYS 54 HE2 -0.06 -0.01 0.01 -0.04 2.99 2.89 2fzfA1 LYS 54 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 2fzfA1 ILE 55 H 0.01 0.94 -0.00 -0.55 8.25 8.65 2fzfA1 ILE 55 HA -0.10 0.02 0.34 -0.75 4.18 3.68 2fzfA1 ILE 55 HB -0.02 0.02 0.04 -0.04 1.89 1.89 2fzfA1 ILE 55 HG12 0.00 0.12 0.04 -0.04 1.49 1.61 2fzfA1 ILE 55 HG13 0.01 0.01 -0.08 -0.04 1.21 1.11 2fzfA1 ILE 55 HG23 -0.02 -0.01 -0.02 -0.04 0.93 0.85 2fzfA1 ILE 55 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.83 2fzfA1 ASN 56 H 0.02 0.32 -0.63 -0.55 8.53 7.69 2fzfA1 ASN 56 HA -0.03 0.06 0.57 -0.75 4.76 4.60 2fzfA1 ASN 56 HB2 0.04 0.15 0.26 -0.04 2.88 3.29 2fzfA1 ASN 56 HB3 0.03 -0.07 -0.01 -0.04 2.79 2.70 2fzfA1 ASN 56 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.95 2fzfA1 ASN 56 HD22 -0.02 -0.05 0.05 -0.04 7.74 7.68 2fzfA1 TRP 57 H 0.21 0.61 0.07 -0.55 7.97 8.31 2fzfA1 TRP 57 HA -0.04 0.02 0.46 -0.75 4.62 4.31 2fzfA1 TRP 57 HB2 -0.03 0.01 0.12 -0.04 3.23 3.30 2fzfA1 TRP 57 HB3 -0.04 0.08 0.16 -0.04 3.23 3.39 2fzfA1 TRP 57 HD1 -0.01 0.00 0.04 -0.04 7.22 7.21 2fzfA1 TRP 57 HE1 0.02 0.00 0.00 -0.04 10.20 10.18 2fzfA1 TRP 57 HE3 -0.02 0.06 -0.12 -0.04 7.59 7.47 2fzfA1 TRP 57 HZ2 0.05 0.00 -0.01 -0.04 7.44 7.44 2fzfA1 TRP 57 HZ3 0.13 0.01 -0.05 -0.04 7.13 7.18 2fzfA1 TRP 57 HH2 0.08 0.01 -0.02 -0.04 7.19 7.21 2fzfA1 LEU 58 H 0.03 0.53 -0.22 -0.55 8.37 8.16 2fzfA1 LEU 58 HA -0.60 0.01 0.44 -0.75 4.35 3.44 2fzfA1 LEU 58 HB2 -0.06 0.14 0.10 -0.04 1.64 1.78 2fzfA1 LEU 58 HB3 -0.49 0.11 0.03 -0.04 1.64 1.25 2fzfA1 LEU 58 HG -0.36 -0.04 0.05 -0.04 1.64 1.25 2fzfA1 LEU 58 HD13 -0.16 0.00 -0.03 -0.04 0.93 0.70 2fzfA1 LEU 58 HD23 -0.91 -0.01 -0.08 -0.04 0.89 -0.16 2fzfA1 ALA 59 H -0.24 0.33 -0.36 -0.55 8.40 7.58 2fzfA1 ALA 59 HA -0.16 0.02 0.40 -0.75 4.34 3.84 2fzfA1 ALA 59 HB3 -0.06 0.05 0.08 -0.04 1.41 1.44 2fzfA1 GLU 60 H -0.23 0.43 -0.21 -0.55 8.60 8.04 2fzfA1 GLU 60 HA -0.14 0.03 0.44 -0.75 4.29 3.87 2fzfA1 GLU 60 HB2 -0.30 0.09 0.18 -0.04 2.09 2.02 2fzfA1 GLU 60 HB3 -0.14 -0.05 0.03 -0.04 1.99 1.78 2fzfA1 GLU 60 HG2 -0.07 -0.05 0.03 -0.04 2.34 2.21 2fzfA1 GLU 60 HG3 -0.08 0.41 0.14 -0.04 2.34 2.76 2fzfA1 GLU 61 H -0.62 0.57 -0.05 -0.55 8.60 7.95 2fzfA1 GLU 61 HA -0.34 -0.01 0.40 -0.75 4.29 3.58 2fzfA1 GLU 61 HB2 -0.82 0.14 0.20 -0.04 2.09 1.57 2fzfA1 GLU 61 HB3 -0.33 -0.03 -0.01 -0.04 1.99 1.57 2fzfA1 GLU 61 HG2 -1.49 0.03 0.09 -0.04 2.34 0.93 2fzfA1 GLU 61 HG3 -2.13 -0.03 0.01 -0.04 2.34 0.15 2fzfA1 GLU 62 H -0.41 0.45 -0.35 -0.55 8.60 7.75 2fzfA1 GLU 62 HA -1.12 0.05 0.61 -0.75 4.29 3.07 2fzfA1 GLU 62 HB2 -0.19 0.14 0.09 -0.04 2.09 2.08 2fzfA1 GLU 62 HB3 -0.17 -0.07 0.19 -0.04 1.99 1.89 2fzfA1 GLU 62 HG2 -0.20 -0.04 -0.03 -0.04 2.34 2.03 2fzfA1 GLU 62 HG3 -0.51 0.10 0.02 -0.04 2.34 1.90 2fzfA1 LYS 63 H -0.21 0.64 -0.46 -0.55 8.42 7.84 2fzfA1 LYS 63 HA -0.06 0.08 0.59 -0.75 4.32 4.17 2fzfA1 LYS 63 HB2 -0.09 0.18 0.21 -0.04 1.87 2.13 2fzfA1 LYS 63 HB3 -0.05 -0.09 0.05 -0.04 1.79 1.66 2fzfA1 LYS 63 HG2 -0.05 -0.07 0.06 -0.04 1.46 1.36 2fzfA1 LYS 63 HG3 -0.10 0.42 0.18 -0.04 1.46 1.92 2fzfA1 LYS 63 HD2 -0.08 0.00 0.12 -0.04 1.69 1.69 2fzfA1 LYS 63 HD3 -0.04 -0.05 0.03 -0.04 1.68 1.57 2fzfA1 LYS 63 HE2 -0.04 -0.01 -0.06 -0.04 2.99 2.83 2fzfA1 LYS 63 HE3 -0.08 0.03 -0.40 -0.04 2.99 2.51 2fzfA1 LYS 64 H -0.09 0.34 -0.05 -0.55 8.42 8.07 2fzfA1 LYS 64 HA 0.03 0.06 0.51 -0.75 4.32 4.16 2fzfA1 LYS 64 HB2 0.05 -0.04 0.10 -0.04 1.87 1.94 2fzfA1 LYS 64 HB3 0.01 0.03 0.10 -0.04 1.79 1.89 2fzfA1 LYS 64 HG2 0.00 0.29 0.13 -0.04 1.46 1.85 2fzfA1 LYS 64 HG3 0.23 -0.03 -0.24 -0.04 1.46 1.38 2fzfA1 LYS 64 HD2 0.08 -0.05 -0.00 -0.04 1.69 1.67 2fzfA1 LYS 64 HD3 0.06 0.01 0.04 -0.04 1.68 1.75 2fzfA1 LYS 64 HE2 0.34 -0.05 -0.05 -0.04 2.99 3.18 2fzfA1 LYS 64 HE3 0.26 -0.03 -0.01 -0.04 2.99 3.18 2fzfA1 HIS 65 H 0.01 0.27 -0.58 -0.55 8.41 7.58 2fzfA1 HIS 65 HA 0.05 0.05 0.37 -0.75 4.63 4.34 2fzfA1 HIS 65 HB2 0.05 0.23 0.12 -0.04 3.26 3.62 2fzfA1 HIS 65 HB3 0.07 -0.02 -0.01 -0.04 3.20 3.19 2fzfA1 HIS 65 HD2 0.08 -0.09 -0.12 -0.04 6.97 6.80 2fzfA1 HIS 65 HE1 0.15 -0.01 -0.07 -0.04 7.75 7.77 2fzfA1 GLU 66 H 0.11 0.33 -0.17 -0.55 8.60 8.33 2fzfA1 GLU 66 HA 0.10 0.06 0.41 -0.75 4.29 4.11 2fzfA1 GLU 66 HB2 0.06 0.10 0.09 -0.04 2.09 2.29 2fzfA1 GLU 66 HB3 0.04 0.00 0.12 -0.04 1.99 2.12 2fzfA1 GLU 66 HG2 0.06 -0.07 -0.15 -0.04 2.34 2.15 2fzfA1 GLU 66 HG3 0.06 0.05 0.03 -0.04 2.34 2.44 2fzfA1 ALA 67 H 0.05 0.24 -0.09 -0.55 8.40 8.06 2fzfA1 ALA 67 HA 0.04 0.03 0.37 -0.75 4.34 4.03 2fzfA1 ALA 67 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 2fzfA1 LEU 68 H 0.07 0.42 -0.45 -0.55 8.37 7.87 2fzfA1 LEU 68 HA 0.03 0.02 0.45 -0.75 4.35 4.10 2fzfA1 LEU 68 HB2 0.06 0.14 0.18 -0.04 1.64 1.98 2fzfA1 LEU 68 HB3 0.01 -0.07 0.01 -0.04 1.64 1.55 2fzfA1 LEU 68 HG 0.08 0.39 0.05 -0.04 1.64 2.12 2fzfA1 LEU 68 HD13 0.04 -0.03 -0.04 -0.04 0.93 0.86 2fzfA1 LEU 68 HD23 -0.00 -0.03 -0.01 -0.04 0.89 0.80 2fzfA1 LEU 69 H 0.08 0.59 -0.04 -0.55 8.37 8.46 2fzfA1 LEU 69 HA 0.09 0.01 0.52 -0.75 4.35 4.21 2fzfA1 LEU 69 HB2 0.11 0.14 0.21 -0.04 1.64 2.07 2fzfA1 LEU 69 HB3 0.15 -0.05 0.03 -0.04 1.64 1.73 2fzfA1 LEU 69 HG 0.07 0.13 0.06 -0.04 1.64 1.86 2fzfA1 LEU 69 HD13 0.20 -0.02 -0.17 -0.04 0.93 0.90 2fzfA1 LEU 69 HD23 0.15 -0.02 0.00 -0.04 0.89 0.98 2fzfA1 ARG 70 H 0.08 0.64 -0.05 -0.55 8.46 8.58 2fzfA1 ARG 70 HA 0.08 0.01 0.35 -0.75 4.34 4.01 2fzfA1 ARG 70 HB2 0.05 0.08 0.03 -0.04 1.90 2.02 2fzfA1 ARG 70 HB3 0.03 -0.04 0.04 -0.04 1.80 1.80 2fzfA1 ARG 70 HG2 0.06 -0.07 0.04 -0.04 1.67 1.66 2fzfA1 ARG 70 HG3 0.06 0.20 -0.17 -0.04 1.67 1.72 2fzfA1 ARG 70 HD2 0.05 -0.02 -0.09 -0.04 3.22 3.12 2fzfA1 ARG 70 HD3 0.04 -0.01 -0.06 -0.04 3.22 3.14 2fzfA1 LYS 71 H 0.07 0.34 -0.51 -0.55 8.42 7.77 2fzfA1 LYS 71 HA 0.06 0.05 0.45 -0.75 4.32 4.12 2fzfA1 LYS 71 HB2 0.03 0.06 0.12 -0.04 1.87 2.04 2fzfA1 LYS 71 HB3 0.03 0.18 0.16 -0.04 1.79 2.12 2fzfA1 LYS 71 HG2 0.02 -0.03 -0.22 -0.04 1.46 1.19 2fzfA1 LYS 71 HG3 0.02 -0.03 0.03 -0.04 1.46 1.44 2fzfA1 LYS 71 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.65 2fzfA1 LYS 71 HD3 0.00 0.01 -0.00 -0.04 1.68 1.65 2fzfA1 LYS 71 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2fzfA1 LYS 71 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 2fzfA1 LEU 72 H 0.08 0.43 -0.07 -0.55 8.37 8.26 2fzfA1 LEU 72 HA 0.03 0.01 0.44 -0.75 4.35 4.08 2fzfA1 LEU 72 HB2 0.06 0.11 0.21 -0.04 1.64 1.98 2fzfA1 LEU 72 HB3 0.11 0.06 0.17 -0.04 1.64 1.94 2fzfA1 LEU 72 HG 0.01 -0.03 0.06 -0.04 1.64 1.63 2fzfA1 LEU 72 HD13 0.06 0.01 0.00 -0.04 0.93 0.95 2fzfA1 LEU 72 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 2fzfA1 TYR 73 H 0.25 0.74 -0.02 -0.55 8.29 8.71 2fzfA1 TYR 73 HA 0.28 -0.04 0.29 -0.75 4.56 4.34 2fzfA1 TYR 73 HB2 0.12 0.02 0.07 -0.04 3.06 3.22 2fzfA1 TYR 73 HB3 0.09 0.10 0.02 -0.04 2.98 3.15 2fzfA1 TYR 73 HD2 0.09 0.03 -0.22 -0.04 7.15 7.01 2fzfA1 TYR 73 HE2 -0.12 0.22 -0.07 -0.04 6.85 6.84 2fzfA1 SER 74 H 0.19 0.28 -0.77 -0.55 8.46 7.62 2fzfA1 SER 74 HA 0.21 0.08 0.38 -0.75 4.49 4.40 2fzfA1 SER 74 HB2 0.12 0.16 0.14 -0.04 3.95 4.32 2fzfA1 SER 74 HB3 0.08 0.15 0.14 -0.04 3.93 4.25 2fzfA1 GLN 75 H 0.04 0.43 -0.03 -0.55 8.47 8.36 2fzfA1 GLN 75 HA -0.02 0.02 0.52 -0.75 4.36 4.13 2fzfA1 GLN 75 HB2 -0.03 0.06 0.24 -0.04 2.15 2.38 2fzfA1 GLN 75 HB3 -0.05 -0.10 0.06 -0.04 2.02 1.90 2fzfA1 GLN 75 HG2 -0.01 -0.06 0.03 -0.04 2.40 2.32 2fzfA1 GLN 75 HG3 0.01 0.27 0.04 -0.04 2.39 2.67 2fzfA1 GLN 75 HE21 -0.01 -0.05 -0.03 -0.04 6.97 6.84 2fzfA1 GLN 75 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.62 2fzfA1 MET 76 H -0.18 0.43 -0.13 -0.55 8.47 8.05 2fzfA1 MET 76 HA -0.35 0.14 0.84 -0.75 4.52 4.40 2fzfA1 MET 76 HB2 -0.33 -0.02 0.00 -0.04 2.15 1.76 2fzfA1 MET 76 HB3 -1.16 -0.00 -0.03 -0.04 2.03 0.79 2fzfA1 MET 76 HG2 -0.37 -0.05 0.03 -0.04 2.63 2.20 2fzfA1 MET 76 HG3 -0.70 -0.02 0.11 -0.04 2.56 1.91 2fzfA1 MET 76 HE3 -0.13 -0.00 -0.07 -0.04 2.10 1.85 2fzfA1 PHE 77 H -0.12 0.23 -0.40 -0.55 8.34 7.50 2fzfA1 PHE 77 HA -0.07 0.12 0.77 -0.75 4.62 4.69 2fzfA1 PHE 77 HB2 -0.24 0.24 0.20 -0.04 3.15 3.31 2fzfA1 PHE 77 HB3 -0.10 -0.10 0.13 -0.04 3.06 2.95 2fzfA1 PHE 77 HD2 -0.59 0.08 0.05 -0.04 7.28 6.78 2fzfA1 PHE 77 HE2 -0.23 -0.03 -0.05 -0.04 7.38 7.02 2fzfA1 PHE 77 HZ -0.14 -0.12 -0.06 -0.04 7.32 6.96 2fzfA1 PRO 78 HA 0.07 0.02 0.52 -0.51 4.44 4.54 2fzfA1 PRO 78 HB2 0.02 -0.05 0.03 -0.04 2.28 2.24 2fzfA1 PRO 78 HB3 0.01 0.10 0.14 -0.04 2.02 2.23 2fzfA1 PRO 78 HG2 0.01 -0.03 0.08 -0.04 2.03 2.05 2fzfA1 PRO 78 HG3 -0.02 0.02 0.04 -0.04 2.03 2.03 2fzfA1 PRO 78 HD2 -0.04 0.12 -0.17 -0.04 3.68 3.54 2fzfA1 PRO 78 HD3 -0.07 0.21 -0.29 -0.04 3.65 3.47 2fzfA1 GLY 79 H 0.08 0.14 0.18 -0.55 8.43 8.28 2fzfA1 GLY 79 HA2 0.05 -0.05 0.38 -0.51 4.01 3.88 2fzfA1 GLY 79 HA3 0.05 0.12 0.62 -0.51 4.01 4.29 2fzfA1 LYS 80 H 0.13 0.45 -0.45 -0.55 8.42 7.99 2fzfA1 LYS 80 HA 0.07 0.02 0.68 -0.75 4.32 4.33 2fzfA1 LYS 80 HB2 0.15 0.08 0.01 -0.04 1.87 2.07 2fzfA1 LYS 80 HB3 0.15 0.03 -0.08 -0.04 1.79 1.85 2fzfA1 LYS 80 HG2 0.06 -0.01 -0.05 -0.04 1.46 1.41 2fzfA1 LYS 80 HG3 0.04 -0.05 -0.02 -0.04 1.46 1.40 2fzfA1 LYS 80 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 2fzfA1 LYS 80 HD3 0.04 -0.01 0.10 -0.04 1.68 1.77 2fzfA1 LYS 80 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.94 2fzfA1 LYS 80 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2fzfA1 GLU 81 H 0.03 0.08 0.16 -0.55 8.60 8.32 2fzfA1 GLU 81 HA -0.02 0.05 0.44 -0.75 4.29 4.00 2fzfA1 GLU 81 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.07 2fzfA1 GLU 81 HB3 -0.05 0.05 0.04 -0.04 1.99 1.99 2fzfA1 GLU 81 HG2 0.01 0.04 0.08 -0.04 2.34 2.43 2fzfA1 GLU 81 HG3 0.00 -0.02 0.04 -0.04 2.34 2.32 2fzfA1 VAL 82 H -0.25 0.06 0.13 -0.55 8.24 7.64 2fzfA1 VAL 82 HA -0.92 0.07 0.37 -0.75 4.13 2.89 2fzfA1 VAL 82 HB -0.44 -0.03 0.05 -0.04 2.12 1.66 2fzfA1 VAL 82 HG13 -1.01 0.00 -0.14 -0.04 0.97 -0.23 2fzfA1 VAL 82 HG23 -0.68 0.00 0.03 -0.04 0.95 0.27 2fzfA1 VAL 83 H -0.37 0.18 0.15 -0.55 8.24 7.65 2fzfA1 VAL 83 HA -0.23 0.17 0.91 -0.75 4.13 4.23 2fzfA1 VAL 83 HB -0.08 0.07 -0.07 -0.04 2.12 2.00 2fzfA1 VAL 83 HG13 -0.05 -0.01 -0.00 -0.04 0.97 0.87 2fzfA1 VAL 83 HG23 -0.03 -0.01 -0.23 -0.04 0.95 0.64 2fzfA1 PHE 84 H -0.02 0.18 0.06 -0.55 8.34 8.00 2fzfA1 PHE 84 HA -0.01 0.22 0.93 -0.75 4.62 5.00 2fzfA1 PHE 84 HB2 -0.02 -0.05 0.10 -0.04 3.15 3.14 2fzfA1 PHE 84 HB3 -0.02 0.14 -0.03 -0.04 3.06 3.10 2fzfA1 PHE 84 HD2 -0.04 0.10 -0.05 -0.04 7.28 7.25 2fzfA1 PHE 84 HE2 -0.06 -0.02 -0.04 -0.04 7.38 7.22 2fzfA1 PHE 84 HZ -0.08 -0.04 -0.08 -0.04 7.32 7.08 2fzfA1 PRO 85 HA 0.10 0.00 0.51 -0.51 4.44 4.55 2fzfA1 PRO 85 HB2 0.17 -0.05 0.01 -0.04 2.28 2.37 2fzfA1 PRO 85 HB3 0.18 -0.05 0.08 -0.04 2.02 2.19 2fzfA1 PRO 85 HG2 -0.00 0.20 0.05 -0.04 2.03 2.24 2fzfA1 PRO 85 HG3 -0.01 -0.01 0.03 -0.04 2.03 2.00 2fzfA1 PRO 85 HD2 0.09 0.08 0.22 -0.04 3.68 4.04 2fzfA1 PRO 85 HD3 0.04 0.12 0.15 -0.04 3.65 3.92 2fzfA1 LYS 86 H 0.09 0.04 0.17 -0.55 8.42 8.16 2fzfA1 LYS 86 HA 0.06 0.11 0.42 -0.75 4.32 4.16 2fzfA1 LYS 86 HB2 0.06 -0.08 0.12 -0.04 1.87 1.93 2fzfA1 LYS 86 HB3 0.04 0.01 0.01 -0.04 1.79 1.82 2fzfA1 LYS 86 HG2 0.03 0.00 0.04 -0.04 1.46 1.49 2fzfA1 LYS 86 HG3 0.05 0.06 0.05 -0.04 1.46 1.57 2fzfA1 LYS 86 HD2 0.04 0.01 0.04 -0.04 1.69 1.74 2fzfA1 LYS 86 HD3 0.06 -0.05 0.10 -0.04 1.68 1.75 2fzfA1 LYS 86 HE2 0.04 -0.01 0.03 -0.04 2.99 3.01 2fzfA1 LYS 86 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 2fzfA1 GLU 87 H 0.13 -0.08 -0.11 -0.55 8.60 7.99 2fzfA1 GLU 87 HA -0.03 0.11 0.42 -0.75 4.29 4.03 2fzfA1 GLU 87 HB2 0.27 -0.02 -0.04 -0.04 2.09 2.25 2fzfA1 GLU 87 HB3 0.10 0.00 0.03 -0.04 1.99 2.08 2fzfA1 GLU 87 HG2 0.14 -0.09 0.02 -0.04 2.34 2.37 2fzfA1 GLU 87 HG3 0.22 0.02 -0.01 -0.04 2.34 2.53 2fzfA1 HIS 88 H -0.23 0.19 0.13 -0.55 8.41 7.94 2fzfA1 HIS 88 HA -0.16 0.03 0.49 -0.75 4.63 4.24 2fzfA1 HIS 88 HB2 -0.11 0.03 0.01 -0.04 3.26 3.15 2fzfA1 HIS 88 HB3 -0.08 0.19 -0.29 -0.04 3.20 2.98 2fzfA1 HIS 88 HD2 -0.06 0.08 -0.08 -0.04 6.97 6.86 2fzfA1 HIS 88 HE1 -0.08 0.06 -0.02 -0.04 7.75 7.66 2fzfA1 ILE 89 H -0.01 0.12 0.09 -0.55 8.25 7.89 2fzfA1 ILE 89 HA 0.04 0.12 0.75 -0.75 4.18 4.34 2fzfA1 ILE 89 HB 0.09 -0.04 0.04 -0.04 1.89 1.94 2fzfA1 ILE 89 HG12 -0.01 -0.08 -0.09 -0.04 1.49 1.27 2fzfA1 ILE 89 HG13 0.19 -0.02 -0.11 -0.04 1.21 1.22 2fzfA1 ILE 89 HG23 0.13 0.04 -0.20 -0.04 0.93 0.86 2fzfA1 ILE 89 HD13 0.07 0.02 -0.41 -0.04 0.88 0.52 2fzfA1 GLY 90 H 0.06 0.30 0.06 -0.55 8.43 8.31 2fzfA1 GLY 90 HA2 0.06 -0.04 0.27 -0.51 4.01 3.79 2fzfA1 GLY 90 HA3 0.02 0.04 0.33 -0.51 4.01 3.89 2fzfA1 PRO 91 HA 0.03 0.11 0.43 -0.51 4.44 4.50 2fzfA1 PRO 91 HB2 0.01 0.01 -0.10 -0.04 2.28 2.17 2fzfA1 PRO 91 HB3 0.34 0.01 0.04 -0.04 2.02 2.37 2fzfA1 PRO 91 HG2 0.06 -0.01 0.06 -0.04 2.03 2.11 2fzfA1 PRO 91 HG3 0.28 -0.02 -0.06 -0.04 2.03 2.19 2fzfA1 PRO 91 HD2 0.04 0.06 0.15 -0.04 3.68 3.89 2fzfA1 PRO 91 HD3 0.14 0.08 0.09 -0.04 3.65 3.91 2fzfA1 GLU 92 H -0.15 0.16 0.09 -0.55 8.60 8.14 2fzfA1 GLU 92 HA -0.35 0.15 0.80 -0.75 4.29 4.15 2fzfA1 GLU 92 HB2 -1.07 0.08 -0.03 -0.04 2.09 1.03 2fzfA1 GLU 92 HB3 -0.27 -0.05 0.14 -0.04 1.99 1.77 2fzfA1 GLU 92 HG2 -0.24 -0.05 -0.27 -0.04 2.34 1.75 2fzfA1 GLU 92 HG3 -0.32 0.04 -0.12 -0.04 2.34 1.90 2fzfA1 LEU 93 H -0.31 0.21 0.02 -0.55 8.37 7.74 2fzfA1 LEU 93 HA -0.44 -0.01 0.43 -0.75 4.35 3.56 2fzfA1 LEU 93 HB2 -0.43 0.01 0.01 -0.04 1.64 1.18 2fzfA1 LEU 93 HB3 -1.12 0.05 -0.06 -0.04 1.64 0.46 2fzfA1 LEU 93 HG -0.40 0.06 -0.05 -0.04 1.64 1.22 2fzfA1 LEU 93 HD13 -0.72 -0.01 0.00 -0.04 0.93 0.15 2fzfA1 LEU 93 HD23 -0.81 0.01 -0.16 -0.04 0.89 -0.12 2fzfA1 GLN 94 H -0.21 0.08 0.18 -0.55 8.47 7.97 2fzfA1 GLN 94 HA -0.09 0.18 0.73 -0.75 4.36 4.43 2fzfA1 GLN 94 HB2 -0.13 -0.06 0.12 -0.04 2.15 2.05 2fzfA1 GLN 94 HB3 -0.06 0.06 -0.03 -0.04 2.02 1.95 2fzfA1 GLN 94 HG2 -0.09 -0.06 0.01 -0.04 2.40 2.22 2fzfA1 GLN 94 HG3 -0.08 0.01 0.05 -0.04 2.39 2.33 2fzfA1 GLN 94 HE21 -0.13 -0.00 -0.12 -0.04 6.97 6.68 2fzfA1 GLN 94 HE22 -0.09 -0.03 -0.03 -0.04 7.69 7.50 2fzfA1 PRO 95 HA 0.05 0.06 0.48 -0.51 4.44 4.52 2fzfA1 PRO 95 HB2 -0.02 0.03 -0.07 -0.04 2.28 2.17 2fzfA1 PRO 95 HB3 -0.02 0.08 -0.01 -0.04 2.02 2.03 2fzfA1 PRO 95 HG2 -0.03 -0.03 0.07 -0.04 2.03 2.01 2fzfA1 PRO 95 HG3 -0.03 0.03 0.04 -0.04 2.03 2.03 2fzfA1 PRO 95 HD2 -0.05 0.05 0.21 -0.04 3.68 3.85 2fzfA1 PRO 95 HD3 -0.04 0.19 0.13 -0.04 3.65 3.90 2fzfA1 VAL 96 H -0.06 0.17 0.19 -0.55 8.24 7.99 2fzfA1 VAL 96 HA 0.00 0.01 0.61 -0.75 4.13 4.00 2fzfA1 VAL 96 HB -0.09 0.09 -0.05 -0.04 2.12 2.03 2fzfA1 VAL 96 HG13 -0.01 0.00 -0.09 -0.04 0.97 0.83 2fzfA1 VAL 96 HG23 -0.10 0.02 0.06 -0.04 0.95 0.89 2fzfA1 ALA 97 H -0.02 0.05 0.21 -0.55 8.40 8.10 2fzfA1 ALA 97 HA -0.03 0.24 0.90 -0.75 4.34 4.71 2fzfA1 ALA 97 HB3 -0.02 -0.01 0.00 -0.04 1.41 1.34 2fzfA1 ARG 98 H -0.01 -0.06 0.08 -0.55 8.46 7.92 2fzfA1 ARG 98 HA -0.01 0.11 0.48 -0.75 4.34 4.16 2fzfA1 ARG 98 HB2 -0.00 0.00 0.10 -0.04 1.90 1.96 2fzfA1 ARG 98 HB3 -0.01 -0.00 0.09 -0.04 1.80 1.84 2fzfA1 ARG 98 HG2 -0.01 -0.08 0.05 -0.04 1.67 1.59 2fzfA1 ARG 98 HG3 -0.00 0.03 -0.27 -0.04 1.67 1.39 2fzfA1 ARG 98 HD2 0.00 0.00 -0.05 -0.04 3.22 3.14 2fzfA1 ARG 98 HD3 -0.00 0.01 0.01 -0.04 3.22 3.19 2fzfA1 GLU 99 H -0.01 0.10 0.13 -0.55 8.60 8.28 2fzfA1 GLU 99 HA -0.01 0.20 0.75 -0.75 4.29 4.48 2fzfA1 GLU 99 HB2 -0.00 -0.05 0.05 -0.04 2.09 2.04 2fzfA1 GLU 99 HB3 -0.00 0.06 -0.03 -0.04 1.99 1.97 2fzfA1 GLU 99 HG2 -0.01 0.11 -0.09 -0.04 2.34 2.31 2fzfA1 GLU 99 HG3 -0.01 -0.06 0.01 -0.04 2.34 2.25 2fzfA1 LEU 100 H -0.01 0.22 0.06 -0.55 8.37 8.10 2fzfA1 LEU 100 HA -0.00 -0.03 0.55 -0.75 4.35 4.12 2fzfA1 LEU 100 HB2 -0.02 0.04 0.05 -0.04 1.64 1.67 2fzfA1 LEU 100 HB3 -0.02 -0.04 -0.06 -0.04 1.64 1.48 2fzfA1 LEU 100 HG -0.02 0.04 -0.05 -0.04 1.64 1.57 2fzfA1 LEU 100 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.81 2fzfA1 LEU 100 HD23 0.00 -0.03 -0.17 -0.04 0.89 0.65 2fzfA1 GLU 101 H 0.00 0.08 0.22 -0.55 8.60 8.35 2fzfA1 GLU 101 HA 0.01 0.21 0.66 -0.75 4.29 4.41 2fzfA1 GLU 101 HB2 0.01 -0.08 0.10 -0.04 2.09 2.09 2fzfA1 GLU 101 HB3 0.01 0.01 0.04 -0.04 1.99 2.01 2fzfA1 GLU 101 HG2 0.01 0.01 -0.03 -0.04 2.34 2.29 2fzfA1 GLU 101 HG3 0.00 0.09 -0.17 -0.04 2.34 2.22 2fzfA1 LYS 102 H 0.00 0.03 0.15 -0.55 8.42 8.05 2fzfA1 LYS 102 HA 0.01 0.33 0.94 -0.75 4.32 4.85 2fzfA1 LYS 102 HB2 0.02 -0.17 0.12 -0.04 1.87 1.80 2fzfA1 LYS 102 HB3 0.02 0.18 0.03 -0.04 1.79 1.98 2fzfA1 LYS 102 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 2fzfA1 LYS 102 HG3 0.02 -0.21 0.05 -0.04 1.46 1.28 2fzfA1 LYS 102 HD2 0.03 -0.02 0.02 -0.04 1.69 1.67 2fzfA1 LYS 102 HD3 0.03 0.10 -0.01 -0.04 1.68 1.76 2fzfA1 LYS 102 HE2 0.03 -0.03 0.01 -0.04 2.99 2.95 2fzfA1 LYS 102 HE3 0.03 0.07 0.00 -0.04 2.99 3.05 2fzfA1 VAL 103 H 0.00 0.26 0.16 -0.55 8.24 8.11 2fzfA1 VAL 103 HA -0.13 0.14 0.43 -0.75 4.13 3.82 2fzfA1 VAL 103 HB -0.02 -0.00 0.08 -0.04 2.12 2.14 2fzfA1 VAL 103 HG13 -0.27 0.02 0.02 -0.04 0.97 0.70 2fzfA1 VAL 103 HG23 -0.01 0.04 0.06 -0.04 0.95 1.00 2fzfA1 GLN 104 H 0.01 0.10 -0.15 -0.55 8.47 7.87 2fzfA1 GLN 104 HA 0.02 0.13 0.41 -0.75 4.36 4.16 2fzfA1 GLN 104 HB2 0.03 0.04 0.11 -0.04 2.15 2.29 2fzfA1 GLN 104 HB3 0.03 -0.02 0.05 -0.04 2.02 2.04 2fzfA1 GLN 104 HG2 0.05 0.05 0.00 -0.04 2.40 2.47 2fzfA1 GLN 104 HG3 0.06 0.00 -0.12 -0.04 2.39 2.29 2fzfA1 GLN 104 HE21 0.08 0.05 0.00 -0.04 6.97 7.07 2fzfA1 GLN 104 HE22 0.08 -0.01 0.00 -0.04 7.69 7.72 2fzfA1 ASP 105 H 0.01 0.13 -0.30 -0.55 8.40 7.70 2fzfA1 ASP 105 HA 0.05 0.06 0.41 -0.75 4.63 4.39 2fzfA1 ASP 105 HB2 0.01 0.18 0.13 -0.04 2.71 2.99 2fzfA1 ASP 105 HB3 0.02 0.07 0.02 -0.04 2.70 2.77 2fzfA1 ILE 106 H -0.02 0.24 -0.24 -0.55 8.25 7.68 2fzfA1 ILE 106 HA 0.00 0.09 0.45 -0.75 4.18 3.97 2fzfA1 ILE 106 HB -0.12 0.10 0.07 -0.04 1.89 1.90 2fzfA1 ILE 106 HG12 -0.08 0.03 0.11 -0.04 1.49 1.50 2fzfA1 ILE 106 HG13 -0.16 0.00 0.01 -0.04 1.21 1.02 2fzfA1 ILE 106 HG23 -0.08 -0.00 0.01 -0.04 0.93 0.81 2fzfA1 ILE 106 HD13 -0.05 0.00 -0.05 -0.04 0.88 0.74 2fzfA1 ILE 107 H 0.01 0.46 -0.16 -0.55 8.25 8.01 2fzfA1 ILE 107 HA 0.13 0.02 0.39 -0.75 4.18 3.96 2fzfA1 ILE 107 HB 0.08 0.15 0.25 -0.04 1.89 2.32 2fzfA1 ILE 107 HG12 -0.02 0.45 0.05 -0.04 1.49 1.93 2fzfA1 ILE 107 HG13 0.01 -0.08 -0.04 -0.04 1.21 1.04 2fzfA1 ILE 107 HG23 0.24 -0.01 -0.10 -0.04 0.93 1.02 2fzfA1 ILE 107 HD13 -0.06 0.02 -0.06 -0.04 0.88 0.74 2fzfA1 ASP 108 H 0.10 0.65 0.01 -0.55 8.40 8.60 2fzfA1 ASP 108 HA 0.10 0.01 0.41 -0.75 4.63 4.41 2fzfA1 ASP 108 HB2 0.14 0.08 0.19 -0.04 2.71 3.07 2fzfA1 ASP 108 HB3 0.25 -0.01 0.01 -0.04 2.70 2.92 2fzfA1 LEU 109 H 0.15 0.47 -0.10 -0.55 8.37 8.35 2fzfA1 LEU 109 HA 0.30 -0.00 0.37 -0.75 4.35 4.27 2fzfA1 LEU 109 HB2 0.12 0.16 0.18 -0.04 1.64 2.06 2fzfA1 LEU 109 HB3 0.21 -0.01 -0.03 -0.04 1.64 1.78 2fzfA1 LEU 109 HG 0.10 0.03 0.03 -0.04 1.64 1.75 2fzfA1 LEU 109 HD13 0.35 -0.01 0.03 -0.04 0.93 1.26 2fzfA1 LEU 109 HD23 0.10 0.01 0.04 -0.04 0.89 0.99 2fzfA1 ILE 110 H 0.13 0.51 -0.27 -0.55 8.25 8.08 2fzfA1 ILE 110 HA 0.19 0.04 0.60 -0.75 4.18 4.25 2fzfA1 ILE 110 HB 0.14 0.11 0.13 -0.04 1.89 2.23 2fzfA1 ILE 110 HG12 0.08 0.27 0.09 -0.04 1.49 1.88 2fzfA1 ILE 110 HG13 0.06 -0.07 -0.03 -0.04 1.21 1.13 2fzfA1 ILE 110 HG23 0.10 -0.04 -0.00 -0.04 0.93 0.94 2fzfA1 ILE 110 HD13 0.09 -0.02 -0.01 -0.04 0.88 0.90 2fzfA1 ARG 111 H 0.01 0.61 -0.05 -0.55 8.46 8.48 2fzfA1 ARG 111 HA -0.43 -0.01 0.43 -0.75 4.34 3.57 2fzfA1 ARG 111 HB2 -0.19 0.21 0.20 -0.04 1.90 2.07 2fzfA1 ARG 111 HB3 -0.32 0.04 0.14 -0.04 1.80 1.61 2fzfA1 ARG 111 HG2 -0.47 -0.04 -0.01 -0.04 1.67 1.11 2fzfA1 ARG 111 HG3 -0.97 -0.02 0.05 -0.04 1.67 0.69 2fzfA1 ARG 111 HD2 -0.18 -0.02 -0.02 -0.04 3.22 2.96 2fzfA1 ARG 111 HD3 -0.04 -0.00 -0.03 -0.04 3.22 3.12 2fzfA1 TRP 112 H 0.11 0.60 -0.05 -0.55 7.97 8.08 2fzfA1 TRP 112 HA -0.07 0.03 0.46 -0.75 4.62 4.28 2fzfA1 TRP 112 HB2 -0.06 0.10 0.08 -0.04 3.23 3.31 2fzfA1 TRP 112 HB3 -0.17 -0.01 -0.07 -0.04 3.23 2.94 2fzfA1 TRP 112 HD1 -0.01 0.02 -0.14 -0.04 7.22 7.04 2fzfA1 TRP 112 HE1 -0.01 -0.03 -0.03 -0.04 10.20 10.09 2fzfA1 TRP 112 HE3 -0.09 -0.05 0.03 -0.04 7.59 7.44 2fzfA1 TRP 112 HZ2 -0.02 -0.01 -0.02 -0.04 7.44 7.35 2fzfA1 TRP 112 HZ3 -0.05 0.01 -0.02 -0.04 7.13 7.04 2fzfA1 TRP 112 HH2 -0.02 0.02 -0.02 -0.04 7.19 7.12 2fzfA1 ALA 113 H 0.17 0.37 -0.38 -0.55 8.40 8.02 2fzfA1 ALA 113 HA 0.00 0.04 0.47 -0.75 4.34 4.09 2fzfA1 ALA 113 HB3 0.38 0.06 0.14 -0.04 1.41 1.95 2fzfA1 MET 114 H 0.05 0.56 -0.10 -0.55 8.47 8.43 2fzfA1 MET 114 HA 0.19 0.03 0.46 -0.75 4.52 4.45 2fzfA1 MET 114 HB2 0.07 -0.03 0.08 -0.04 2.15 2.23 2fzfA1 MET 114 HB3 -0.02 -0.03 0.07 -0.04 2.03 2.01 2fzfA1 MET 114 HG2 -0.13 0.22 0.17 -0.04 2.63 2.85 2fzfA1 MET 114 HG3 -0.09 0.10 0.04 -0.04 2.56 2.57 2fzfA1 MET 114 HE3 -0.04 -0.01 -0.04 -0.04 2.10 1.97 2fzfA1 LYS 115 H 0.01 0.31 -0.47 -0.55 8.42 7.71 2fzfA1 LYS 115 HA -0.03 0.01 0.45 -0.75 4.32 4.00 2fzfA1 LYS 115 HB2 -0.22 0.13 0.16 -0.04 1.87 1.90 2fzfA1 LYS 115 HB3 0.05 0.19 0.19 -0.04 1.79 2.18 2fzfA1 LYS 115 HG2 -0.18 0.00 0.01 -0.04 1.46 1.25 2fzfA1 LYS 115 HG3 0.00 -0.05 -0.07 -0.04 1.46 1.30 2fzfA1 LYS 115 HD2 -0.10 -0.03 0.07 -0.04 1.69 1.59 2fzfA1 LYS 115 HD3 -0.25 0.02 0.02 -0.04 1.68 1.43 2fzfA1 LYS 115 HE2 -0.11 0.02 -0.00 -0.04 2.99 2.85 2fzfA1 LYS 115 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.88 2fzfA1 ALA 116 H 0.07 0.64 -0.04 -0.55 8.40 8.52 2fzfA1 ALA 116 HA 0.01 0.03 0.47 -0.75 4.34 4.09 2fzfA1 ALA 116 HB3 -0.05 0.04 0.12 -0.04 1.41 1.48 2fzfA1 GLU 117 H 0.11 0.49 -0.29 -0.55 8.60 8.36 2fzfA1 GLU 117 HA 0.11 0.01 0.46 -0.75 4.29 4.12 2fzfA1 GLU 117 HB2 0.24 0.06 0.09 -0.04 2.09 2.44 2fzfA1 GLU 117 HB3 0.22 0.02 0.05 -0.04 1.99 2.24 2fzfA1 GLU 117 HG2 0.22 0.39 0.05 -0.04 2.34 2.96 2fzfA1 GLU 117 HG3 0.26 -0.05 -0.17 -0.04 2.34 2.34 2fzfA1 GLU 118 H 0.00 0.45 -0.35 -0.55 8.60 8.16 2fzfA1 GLU 118 HA -0.38 -0.02 0.44 -0.75 4.29 3.57 2fzfA1 GLU 118 HB2 -0.35 0.11 0.20 -0.04 2.09 2.00 2fzfA1 GLU 118 HB3 -0.13 0.22 0.31 -0.04 1.99 2.36 2fzfA1 GLU 118 HG2 -0.19 -0.05 -0.18 -0.04 2.34 1.88 2fzfA1 GLU 118 HG3 -0.49 -0.05 0.03 -0.04 2.34 1.79 2fzfA1 ILE 119 H -0.04 0.63 0.04 -0.55 8.25 8.33 2fzfA1 ILE 119 HA -0.03 -0.02 0.38 -0.75 4.18 3.76 2fzfA1 ILE 119 HB -0.02 0.15 0.13 -0.04 1.89 2.11 2fzfA1 ILE 119 HG12 0.02 -0.04 0.04 -0.04 1.49 1.47 2fzfA1 ILE 119 HG13 -0.01 -0.08 0.04 -0.04 1.21 1.12 2fzfA1 ILE 119 HG23 0.02 -0.02 -0.19 -0.04 0.93 0.69 2fzfA1 ILE 119 HD13 -0.01 -0.00 0.05 -0.04 0.88 0.87 2fzfA1 ALA 120 H -0.03 0.45 -0.42 -0.55 8.40 7.85 2fzfA1 ALA 120 HA -0.20 0.02 0.43 -0.75 4.34 3.83 2fzfA1 ALA 120 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 2fzfA1 ALA 121 H 0.03 0.66 -0.02 -0.55 8.40 8.53 2fzfA1 ALA 121 HA 0.21 -0.01 0.53 -0.75 4.34 4.32 2fzfA1 ALA 121 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 2fzfA1 GLU 122 H -0.00 0.51 -0.19 -0.55 8.60 8.37 2fzfA1 GLU 122 HA 0.01 0.01 0.40 -0.75 4.29 3.96 2fzfA1 GLU 122 HB2 -0.04 0.02 0.09 -0.04 2.09 2.12 2fzfA1 GLU 122 HB3 -0.01 0.13 0.11 -0.04 1.99 2.18 2fzfA1 GLU 122 HG2 -0.00 -0.01 -0.16 -0.04 2.34 2.13 2fzfA1 GLU 122 HG3 -0.01 -0.04 0.07 -0.04 2.34 2.31 2fzfA1 PHE 123 H 0.09 0.35 -0.49 -0.55 8.34 7.74 2fzfA1 PHE 123 HA -0.08 -0.00 0.51 -0.75 4.62 4.30 2fzfA1 PHE 123 HB2 -0.16 0.18 0.15 -0.04 3.15 3.27 2fzfA1 PHE 123 HB3 -0.40 0.21 0.27 -0.04 3.06 3.10 2fzfA1 PHE 123 HD2 -0.31 0.01 -0.13 -0.04 7.28 6.81 2fzfA1 PHE 123 HE2 -0.08 -0.02 -0.06 -0.04 7.38 7.18 2fzfA1 PHE 123 HZ -0.06 -0.00 -0.01 -0.04 7.32 7.20 2fzfA1 TYR 124 H 0.08 0.69 0.07 -0.55 8.29 8.58 2fzfA1 TYR 124 HA 0.13 -0.03 0.35 -0.75 4.56 4.26 2fzfA1 TYR 124 HB2 0.07 0.07 0.13 -0.04 3.06 3.29 2fzfA1 TYR 124 HB3 0.06 0.09 0.14 -0.04 2.98 3.23 2fzfA1 TYR 124 HD2 0.12 -0.02 -0.13 -0.04 7.15 7.07 2fzfA1 TYR 124 HE2 0.07 -0.02 -0.06 -0.04 6.85 6.80 2fzfA1 LEU 125 H 0.10 0.28 -0.75 -0.55 8.37 7.45 2fzfA1 LEU 125 HA 0.06 0.04 0.49 -0.75 4.35 4.19 2fzfA1 LEU 125 HB2 0.03 0.14 0.14 -0.04 1.64 1.90 2fzfA1 LEU 125 HB3 0.02 -0.03 -0.06 -0.04 1.64 1.52 2fzfA1 LEU 125 HG 0.06 0.04 -0.03 -0.04 1.64 1.67 2fzfA1 LEU 125 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.83 2fzfA1 LEU 125 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 2fzfA1 LYS 126 H -0.04 0.43 -0.07 -0.55 8.42 8.18 2fzfA1 LYS 126 HA -0.04 0.05 0.54 -0.75 4.32 4.11 2fzfA1 LYS 126 HB2 -0.08 0.02 0.15 -0.04 1.87 1.91 2fzfA1 LYS 126 HB3 -0.21 0.14 0.26 -0.04 1.79 1.94 2fzfA1 LYS 126 HG2 -0.12 0.01 -0.00 -0.04 1.46 1.31 2fzfA1 LYS 126 HG3 -0.15 -0.00 -0.25 -0.04 1.46 1.02 2fzfA1 LYS 126 HD2 -0.04 -0.06 0.12 -0.04 1.69 1.66 2fzfA1 LYS 126 HD3 -0.04 0.01 0.02 -0.04 1.68 1.62 2fzfA1 LYS 126 HE2 -0.04 -0.03 -0.08 -0.04 2.99 2.80 2fzfA1 LYS 126 HE3 -0.03 0.00 -0.04 -0.04 2.99 2.89 2fzfA1 LEU 127 H -0.14 0.67 0.07 -0.55 8.37 8.42 2fzfA1 LEU 127 HA -0.07 0.02 0.28 -0.75 4.35 3.82 2fzfA1 LEU 127 HB2 -0.05 0.12 0.04 -0.04 1.64 1.70 2fzfA1 LEU 127 HB3 0.13 0.03 -0.12 -0.04 1.64 1.64 2fzfA1 LEU 127 HG 0.06 0.00 -0.02 -0.04 1.64 1.64 2fzfA1 LEU 127 HD13 -0.25 -0.01 -0.03 -0.04 0.93 0.60 2fzfA1 LEU 127 HD23 0.34 -0.01 -0.10 -0.04 0.89 1.08 2fzfA1 GLU 128 H 0.03 0.20 -0.93 -0.55 8.60 7.35 2fzfA1 GLU 128 HA 0.04 -0.03 0.38 -0.75 4.29 3.92 2fzfA1 GLU 128 HB2 0.05 0.01 0.08 -0.04 2.09 2.19 2fzfA1 GLU 128 HB3 0.03 0.31 0.10 -0.04 1.99 2.39 2fzfA1 GLU 128 HG2 0.02 0.01 -0.36 -0.04 2.34 1.97 2fzfA1 GLU 128 HG3 0.02 -0.06 0.11 -0.04 2.34 2.37 2fzfA1 GLU 129 H -0.00 0.36 -0.13 -0.55 8.60 8.28 2fzfA1 GLU 129 HA 0.00 0.09 0.68 -0.75 4.29 4.30 2fzfA1 GLU 129 HB2 -0.01 0.06 0.14 -0.04 2.09 2.24 2fzfA1 GLU 129 HB3 -0.00 -0.07 0.09 -0.04 1.99 1.96 2fzfA1 GLU 129 HG2 0.00 0.24 0.15 -0.04 2.34 2.69 2fzfA1 GLU 129 HG3 -0.00 -0.07 0.05 -0.04 2.34 2.28 2fzfA1 MET 130 H -0.02 0.55 -0.07 -0.55 8.47 8.38 2fzfA1 MET 130 HA -0.01 0.02 0.42 -0.75 4.52 4.20 2fzfA1 MET 130 HB2 -0.04 0.00 -0.02 -0.04 2.15 2.05 2fzfA1 MET 130 HB3 -0.03 -0.01 0.02 -0.04 2.03 1.97 2fzfA1 MET 130 HG2 -0.00 -0.06 0.08 -0.04 2.63 2.61 2fzfA1 MET 130 HG3 -0.01 -0.01 0.08 -0.04 2.56 2.59 2fzfA1 MET 130 HE3 -0.01 -0.01 -0.02 -0.04 2.10 2.01 2fzfA1 VAL 131 H 0.00 0.31 -1.00 -0.55 8.24 7.01 2fzfA1 VAL 131 HA 0.00 0.04 0.75 -0.75 4.13 4.16 2fzfA1 VAL 131 HB 0.02 0.02 -0.16 -0.04 2.12 1.96 2fzfA1 VAL 131 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 2fzfA1 VAL 131 HG23 -0.01 0.01 0.05 -0.04 0.95 0.96 2fzfA1 LYS 132 H -0.02 0.09 0.14 -0.55 8.42 8.09 2fzfA1 LYS 132 HA -0.01 0.25 0.92 -0.75 4.32 4.73 2fzfA1 LYS 132 HB2 -0.02 0.00 0.06 -0.04 1.87 1.88 2fzfA1 LYS 132 HB3 -0.01 -0.13 0.14 -0.04 1.79 1.75 2fzfA1 LYS 132 HG2 -0.01 0.10 -0.08 -0.04 1.46 1.43 2fzfA1 LYS 132 HG3 -0.01 0.01 -0.13 -0.04 1.46 1.29 2fzfA1 LYS 132 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 2fzfA1 LYS 132 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 2fzfA1 LYS 132 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.96 2fzfA1 LYS 132 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.94 2fzfA1 GLU 133 H -0.01 0.11 0.10 -0.55 8.60 8.26 2fzfA1 GLU 133 HA -0.01 -0.02 0.45 -0.75 4.29 3.96 2fzfA1 GLU 133 HB2 -0.03 0.03 -0.15 -0.04 2.09 1.90 2fzfA1 GLU 133 HB3 -0.03 0.21 0.52 -0.04 1.99 2.66 2fzfA1 GLU 133 HG2 -0.02 -0.22 0.00 -0.04 2.34 2.06 2fzfA1 GLU 133 HG3 -0.02 -0.00 0.10 -0.04 2.34 2.37 2fzfA1 GLU 134 H -0.01 0.16 0.16 -0.55 8.60 8.36 2fzfA1 GLU 134 HA -0.00 0.12 0.33 -0.75 4.29 3.99 2fzfA1 GLU 134 HB2 -0.01 -0.02 0.14 -0.04 2.09 2.16 2fzfA1 GLU 134 HB3 -0.00 0.06 0.00 -0.04 1.99 2.01 2fzfA1 GLU 134 HG2 -0.00 -0.06 0.12 -0.04 2.34 2.36 2fzfA1 GLU 134 HG3 -0.00 0.05 0.06 -0.04 2.34 2.40 2fzfA1 GLU 135 H -0.01 0.09 -0.14 -0.55 8.60 7.99 2fzfA1 GLU 135 HA -0.01 0.09 0.43 -0.75 4.29 4.04 2fzfA1 GLU 135 HB2 -0.02 0.01 0.10 -0.04 2.09 2.14 2fzfA1 GLU 135 HB3 -0.02 0.00 0.07 -0.04 1.99 2.00 2fzfA1 GLU 135 HG2 -0.02 0.02 -0.22 -0.04 2.34 2.08 2fzfA1 GLU 135 HG3 -0.02 0.00 0.04 -0.04 2.34 2.32 2fzfA1 LYS 136 H -0.02 0.20 -0.19 -0.55 8.42 7.87 2fzfA1 LYS 136 HA -0.01 0.03 0.49 -0.75 4.32 4.08 2fzfA1 LYS 136 HB2 -0.02 0.31 0.16 -0.04 1.87 2.28 2fzfA1 LYS 136 HB3 -0.01 0.01 -0.02 -0.04 1.79 1.74 2fzfA1 LYS 136 HG2 -0.05 0.07 0.05 -0.04 1.46 1.49 2fzfA1 LYS 136 HG3 -0.03 -0.02 0.04 -0.04 1.46 1.41 2fzfA1 LYS 136 HD2 -0.02 -0.23 -0.11 -0.04 1.69 1.29 2fzfA1 LYS 136 HD3 -0.03 -0.01 0.04 -0.04 1.68 1.64 2fzfA1 LYS 136 HE2 -0.05 0.08 -0.02 -0.04 2.99 2.96 2fzfA1 LYS 136 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.89 2fzfA1 LYS 137 H -0.00 0.41 -0.18 -0.55 8.42 8.10 2fzfA1 LYS 137 HA 0.02 0.09 0.48 -0.75 4.32 4.16 2fzfA1 LYS 137 HB2 0.01 -0.04 0.02 -0.04 1.87 1.82 2fzfA1 LYS 137 HB3 0.01 -0.03 0.08 -0.04 1.79 1.81 2fzfA1 LYS 137 HG2 0.01 0.21 -0.01 -0.04 1.46 1.62 2fzfA1 LYS 137 HG3 0.00 0.00 -0.30 -0.04 1.46 1.12 2fzfA1 LYS 137 HD2 0.01 0.03 0.06 -0.04 1.69 1.75 2fzfA1 LYS 137 HD3 0.00 0.26 0.15 -0.04 1.68 2.05 2fzfA1 LYS 137 HE2 -0.00 -0.22 -0.20 -0.04 2.99 2.53 2fzfA1 LYS 137 HE3 0.00 -0.04 -0.06 -0.04 2.99 2.85 2fzfA1 ARG 138 H 0.00 0.31 -0.55 -0.55 8.46 7.68 2fzfA1 ARG 138 HA 0.03 0.04 0.53 -0.75 4.34 4.19 2fzfA1 ARG 138 HB2 0.00 0.22 0.19 -0.04 1.90 2.27 2fzfA1 ARG 138 HB3 -0.01 0.07 0.08 -0.04 1.80 1.91 2fzfA1 ARG 138 HG2 0.02 -0.03 0.02 -0.04 1.67 1.63 2fzfA1 ARG 138 HG3 0.02 -0.02 0.06 -0.04 1.67 1.69 2fzfA1 ARG 138 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2fzfA1 ARG 138 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.15 2fzfA1 LEU 139 H 0.00 0.35 -0.14 -0.55 8.37 8.04 2fzfA1 LEU 139 HA -0.00 0.03 0.46 -0.75 4.35 4.08 2fzfA1 LEU 139 HB2 -0.01 0.20 0.22 -0.04 1.64 2.01 2fzfA1 LEU 139 HB3 -0.02 -0.02 -0.04 -0.04 1.64 1.52 2fzfA1 LEU 139 HG -0.02 0.01 0.04 -0.04 1.64 1.62 2fzfA1 LEU 139 HD13 -0.08 -0.01 0.02 -0.04 0.93 0.82 2fzfA1 LEU 139 HD23 -0.05 0.03 0.01 -0.04 0.89 0.84 2fzfA1 MET 140 H 0.02 0.35 -0.24 -0.55 8.47 8.05 2fzfA1 MET 140 HA -0.05 0.00 0.43 -0.75 4.52 4.14 2fzfA1 MET 140 HB2 0.04 0.07 0.14 -0.04 2.15 2.36 2fzfA1 MET 140 HB3 0.06 0.13 0.01 -0.04 2.03 2.19 2fzfA1 MET 140 HG2 0.09 0.02 -0.50 -0.04 2.63 2.20 2fzfA1 MET 140 HG3 0.21 -0.04 0.02 -0.04 2.56 2.71 2fzfA1 MET 140 HE3 0.25 -0.02 -0.04 -0.04 2.10 2.24 2fzfA1 ARG 141 H 0.04 0.48 -0.19 -0.55 8.46 8.24 2fzfA1 ARG 141 HA 0.04 0.02 0.39 -0.75 4.34 4.04 2fzfA1 ARG 141 HB2 0.04 0.17 0.19 -0.04 1.90 2.26 2fzfA1 ARG 141 HB3 0.05 0.07 0.17 -0.04 1.80 2.06 2fzfA1 ARG 141 HG2 0.04 -0.01 0.00 -0.04 1.67 1.65 2fzfA1 ARG 141 HG3 0.04 -0.06 -0.10 -0.04 1.67 1.51 2fzfA1 ARG 141 HD2 0.03 -0.04 0.06 -0.04 3.22 3.23 2fzfA1 ARG 141 HD3 0.03 0.05 0.03 -0.04 3.22 3.29 2fzfA1 TYR 142 H 0.13 0.62 -0.19 -0.55 8.29 8.29 2fzfA1 TYR 142 HA -0.02 -0.02 0.41 -0.75 4.56 4.18 2fzfA1 TYR 142 HB2 -0.02 0.02 0.12 -0.04 3.06 3.14 2fzfA1 TYR 142 HB3 -0.06 0.11 0.19 -0.04 2.98 3.18 2fzfA1 TYR 142 HD2 -0.05 0.03 -0.08 -0.04 7.15 7.00 2fzfA1 TYR 142 HE2 0.03 -0.01 -0.04 -0.04 6.85 6.79 2fzfA1 LEU 143 H -0.03 0.60 -0.20 -0.55 8.37 8.20 2fzfA1 LEU 143 HA -0.37 -0.01 0.44 -0.75 4.35 3.65 2fzfA1 LEU 143 HB2 -0.56 0.15 0.22 -0.04 1.64 1.40 2fzfA1 LEU 143 HB3 -1.19 -0.07 0.02 -0.04 1.64 0.36 2fzfA1 LEU 143 HG -0.12 0.12 0.09 -0.04 1.64 1.69 2fzfA1 LEU 143 HD13 -0.39 -0.02 -0.08 -0.04 0.93 0.39 2fzfA1 LEU 143 HD23 -0.52 -0.02 0.02 -0.04 0.89 0.32 2fzfA1 ALA 144 H -0.05 0.76 -0.06 -0.55 8.40 8.51 2fzfA1 ALA 144 HA 0.20 -0.04 0.49 -0.75 4.34 4.23 2fzfA1 ALA 144 HB3 0.11 0.02 0.02 -0.04 1.41 1.52 2fzfA1 ASP 145 H -0.05 0.72 -0.07 -0.55 8.40 8.45 2fzfA1 ASP 145 HA 0.01 0.00 0.50 -0.75 4.63 4.39 2fzfA1 ASP 145 HB2 -0.08 0.13 0.15 -0.04 2.71 2.87 2fzfA1 ASP 145 HB3 -0.04 -0.05 0.00 -0.04 2.70 2.57 2fzfA1 MET 146 H -0.24 0.57 -0.16 -0.55 8.47 8.10 2fzfA1 MET 146 HA -0.26 -0.00 0.46 -0.75 4.52 3.97 2fzfA1 MET 146 HB2 -0.26 0.18 0.22 -0.04 2.15 2.25 2fzfA1 MET 146 HB3 -0.07 -0.06 -0.02 -0.04 2.03 1.84 2fzfA1 MET 146 HG2 -0.95 0.20 0.09 -0.04 2.63 1.92 2fzfA1 MET 146 HG3 -0.44 -0.04 -0.00 -0.04 2.56 2.04 2fzfA1 MET 146 HE3 -0.06 -0.01 0.01 -0.04 2.10 2.00 2fzfA1 GLU 147 H -0.01 0.60 -0.13 -0.55 8.60 8.50 2fzfA1 GLU 147 HA 0.23 0.00 0.49 -0.75 4.29 4.26 2fzfA1 GLU 147 HB2 0.16 0.10 0.22 -0.04 2.09 2.52 2fzfA1 GLU 147 HB3 0.17 0.00 0.07 -0.04 1.99 2.19 2fzfA1 GLU 147 HG2 0.19 0.20 0.05 -0.04 2.34 2.74 2fzfA1 GLU 147 HG3 0.42 -0.05 -0.15 -0.04 2.34 2.52 2fzfA1 ARG 148 H 0.04 0.73 -0.02 -0.55 8.46 8.66 2fzfA1 ARG 148 HA 0.05 0.00 0.42 -0.75 4.34 4.06 2fzfA1 ARG 148 HB2 0.05 0.13 0.16 -0.04 1.90 2.20 2fzfA1 ARG 148 HB3 0.08 0.12 0.18 -0.04 1.80 2.14 2fzfA1 ARG 148 HG2 0.14 -0.01 -0.01 -0.04 1.67 1.76 2fzfA1 ARG 148 HG3 0.27 -0.05 -0.06 -0.04 1.67 1.79 2fzfA1 ARG 148 HD2 -0.06 -0.02 0.07 -0.04 3.22 3.16 2fzfA1 ARG 148 HD3 0.01 0.01 0.00 -0.04 3.22 3.21 2fzfA1 GLY 149 H -0.01 0.56 -0.33 -0.55 8.43 8.12 2fzfA1 GLY 149 HA2 0.21 -0.02 0.46 -0.51 4.01 4.15 2fzfA1 GLY 149 HA3 0.02 0.09 0.32 -0.51 4.01 3.93 2fzfA1 HIS 150 H -0.07 0.50 -0.11 -0.55 8.41 8.18 2fzfA1 HIS 150 HA 0.14 -0.02 0.47 -0.75 4.63 4.47 2fzfA1 HIS 150 HB2 0.12 0.13 0.18 -0.04 3.26 3.66 2fzfA1 HIS 150 HB3 0.08 -0.07 0.07 -0.04 3.20 3.23 2fzfA1 HIS 150 HD2 0.14 -0.08 -0.00 -0.04 6.97 6.99 2fzfA1 HIS 150 HE1 -0.07 -0.04 -0.13 -0.04 7.75 7.48 2fzfA1 TYR 151 H 0.23 0.54 -0.30 -0.55 8.29 8.22 2fzfA1 TYR 151 HA 0.03 -0.02 0.42 -0.75 4.56 4.24 2fzfA1 TYR 151 HB2 -0.05 0.00 -0.03 -0.04 3.06 2.94 2fzfA1 TYR 151 HB3 -0.18 0.28 0.19 -0.04 2.98 3.24 2fzfA1 TYR 151 HD2 -0.55 0.10 0.05 -0.04 7.15 6.71 2fzfA1 TYR 151 HE2 -0.28 -0.02 -0.07 -0.04 6.85 6.44 2fzfA1 TYR 152 H 0.10 0.44 -0.10 -0.55 8.29 8.19 2fzfA1 TYR 152 HA -0.28 0.03 0.48 -0.75 4.56 4.03 2fzfA1 TYR 152 HB2 0.04 0.11 0.18 -0.04 3.06 3.35 2fzfA1 TYR 152 HB3 -0.01 -0.04 0.02 -0.04 2.98 2.91 2fzfA1 TYR 152 HD2 0.03 0.02 0.01 -0.04 7.15 7.16 2fzfA1 TYR 152 HE2 0.12 -0.02 -0.02 -0.04 6.85 6.90 2fzfA1 THR 153 H 0.16 0.58 -0.10 -0.55 8.28 8.37 2fzfA1 THR 153 HA 0.08 -0.00 0.41 -0.75 4.39 4.13 2fzfA1 THR 153 HB 0.19 0.10 0.16 -0.04 4.32 4.73 2fzfA1 THR 153 HG23 0.12 -0.03 -0.03 -0.04 1.22 1.24 2fzfA1 LEU 154 H 0.06 0.67 -0.19 -0.55 8.37 8.36 2fzfA1 LEU 154 HA 0.06 -0.04 0.40 -0.75 4.35 4.01 2fzfA1 LEU 154 HB2 0.03 0.19 0.20 -0.04 1.64 2.01 2fzfA1 LEU 154 HB3 0.04 -0.04 0.01 -0.04 1.64 1.61 2fzfA1 LEU 154 HG 0.09 0.03 0.04 -0.04 1.64 1.76 2fzfA1 LEU 154 HD13 0.23 -0.02 -0.21 -0.04 0.93 0.89 2fzfA1 LEU 154 HD23 0.12 -0.02 0.04 -0.04 0.89 0.99 2fzfA1 ARG 155 H -0.14 0.48 -0.22 -0.55 8.46 8.03 2fzfA1 ARG 155 HA 0.03 0.01 0.47 -0.75 4.34 4.09 2fzfA1 ARG 155 HB2 -0.44 0.10 0.13 -0.04 1.90 1.64 2fzfA1 ARG 155 HB3 -0.11 0.09 0.10 -0.04 1.80 1.84 2fzfA1 ARG 155 HG2 0.09 -0.07 0.02 -0.04 1.67 1.67 2fzfA1 ARG 155 HG3 -0.04 -0.01 0.02 -0.04 1.67 1.61 2fzfA1 ARG 155 HD2 0.05 0.03 -0.04 -0.04 3.22 3.21 2fzfA1 ARG 155 HD3 0.07 -0.03 -0.03 -0.04 3.22 3.19 2fzfA1 ALA 156 H 0.03 0.56 -0.17 -0.55 8.40 8.27 2fzfA1 ALA 156 HA 0.04 0.01 0.44 -0.75 4.34 4.08 2fzfA1 ALA 156 HB3 0.04 0.04 0.14 -0.04 1.41 1.59 2fzfA1 GLU 157 H 0.05 0.50 -0.08 -0.55 8.60 8.52 2fzfA1 GLU 157 HA 0.04 -0.02 0.36 -0.75 4.29 3.91 2fzfA1 GLU 157 HB2 0.07 0.21 0.20 -0.04 2.09 2.52 2fzfA1 GLU 157 HB3 0.04 -0.05 0.00 -0.04 1.99 1.94 2fzfA1 GLU 157 HG2 0.04 0.17 0.07 -0.04 2.34 2.59 2fzfA1 GLU 157 HG3 0.03 -0.05 0.04 -0.04 2.34 2.32 2fzfA1 TYR 158 H 0.16 0.65 -0.08 -0.55 8.29 8.47 2fzfA1 TYR 158 HA -0.01 -0.04 0.36 -0.75 4.56 4.11 2fzfA1 TYR 158 HB2 -0.01 0.04 0.08 -0.04 3.06 3.13 2fzfA1 TYR 158 HB3 -0.02 0.09 0.16 -0.04 2.98 3.17 2fzfA1 TYR 158 HD2 -0.01 0.02 -0.01 -0.04 7.15 7.10 2fzfA1 TYR 158 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.74 2fzfA1 GLU 159 H 0.08 0.66 -0.37 -0.55 8.60 8.43 2fzfA1 GLU 159 HA -0.11 -0.03 0.46 -0.75 4.29 3.85 2fzfA1 GLU 159 HB2 0.05 0.28 0.23 -0.04 2.09 2.61 2fzfA1 GLU 159 HB3 0.02 0.06 0.20 -0.04 1.99 2.23 2fzfA1 GLU 159 HG2 0.02 -0.04 0.01 -0.04 2.34 2.29 2fzfA1 GLU 159 HG3 0.00 -0.05 -0.01 -0.04 2.34 2.24 2fzfA1 LEU 160 H 0.02 0.68 0.05 -0.55 8.37 8.57 2fzfA1 LEU 160 HA 0.04 0.04 0.57 -0.75 4.35 4.25 2fzfA1 LEU 160 HB2 0.05 0.14 0.14 -0.04 1.64 1.92 2fzfA1 LEU 160 HB3 0.10 -0.03 -0.01 -0.04 1.64 1.66 2fzfA1 LEU 160 HG 0.08 -0.03 0.07 -0.04 1.64 1.72 2fzfA1 LEU 160 HD13 0.03 0.00 -0.00 -0.04 0.93 0.92 2fzfA1 LEU 160 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.87 2fzfA1 LEU 161 H -0.03 0.50 -0.29 -0.55 8.37 8.01 2fzfA1 LEU 161 HA 0.09 0.03 0.57 -0.75 4.35 4.29 2fzfA1 LEU 161 HB2 -0.07 0.15 0.09 -0.04 1.64 1.77 2fzfA1 LEU 161 HB3 -0.12 -0.09 0.04 -0.04 1.64 1.43 2fzfA1 LEU 161 HG -0.08 0.08 -0.07 -0.04 1.64 1.53 2fzfA1 LEU 161 HD13 -0.06 -0.03 -0.14 -0.04 0.93 0.65 2fzfA1 LEU 161 HD23 -0.51 -0.02 0.01 -0.04 0.89 0.32 2fzfA1 LEU 162 H -0.07 0.36 -0.47 -0.55 8.37 7.63 2fzfA1 LEU 162 HA -0.07 0.00 0.53 -0.75 4.35 4.05 2fzfA1 LEU 162 HB2 -0.10 0.25 0.13 -0.04 1.64 1.88 2fzfA1 LEU 162 HB3 -0.08 -0.07 0.02 -0.04 1.64 1.46 2fzfA1 LEU 162 HG -0.49 0.30 0.10 -0.04 1.64 1.51 2fzfA1 LEU 162 HD13 -0.27 -0.01 0.05 -0.04 0.93 0.66 2fzfA1 LEU 162 HD23 -0.26 -0.04 0.01 -0.04 0.89 0.56 2fzfA1 ASN 163 H 0.06 0.22 -0.27 -0.55 8.53 7.99 2fzfA1 ASN 163 HA 0.00 0.08 0.36 -0.75 4.76 4.44 2fzfA1 ASN 163 HB2 0.06 0.11 0.06 -0.04 2.88 3.08 2fzfA1 ASN 163 HB3 -0.01 -0.01 0.01 -0.04 2.79 2.74 2fzfA1 ASN 163 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.96 2fzfA1 ASN 163 HD22 -0.01 0.02 -0.00 -0.04 7.74 7.71 2fzfA1 TRP 164 H 0.31 0.09 -0.52 -0.55 7.97 7.31 2fzfA1 TRP 164 HA -0.04 0.00 0.30 -0.75 4.62 4.12 2fzfA1 TRP 164 HB2 -0.04 0.10 0.10 -0.04 3.23 3.34 2fzfA1 TRP 164 HB3 -0.05 -0.08 0.04 -0.04 3.23 3.10 2fzfA1 TRP 164 HD1 -0.03 -0.04 -0.07 -0.04 7.22 7.04 2fzfA1 TRP 164 HE1 -0.01 -0.02 0.01 -0.04 10.20 10.14 2fzfA1 TRP 164 HE3 -0.03 0.13 0.04 -0.04 7.59 7.69 2fzfA1 TRP 164 HZ2 -0.01 -0.00 0.00 -0.04 7.44 7.39 2fzfA1 TRP 164 HZ3 -0.01 -0.01 -0.03 -0.04 7.13 7.03 2fzfA1 TRP 164 HH2 -0.01 -0.05 -0.02 -0.04 7.19 7.07 2fzfA1 GLU 165 H 0.13 0.09 -0.25 -0.55 8.60 8.02 2fzfA1 GLU 165 HA -0.01 0.23 1.02 -0.75 4.29 4.78 2fzfA1 GLU 165 HB2 -0.03 -0.07 0.19 -0.04 2.09 2.14 2fzfA1 GLU 165 HB3 -0.14 0.05 0.15 -0.04 1.99 2.02 2fzfA1 GLU 165 HG2 0.08 0.10 -0.01 -0.04 2.34 2.47 2fzfA1 GLU 165 HG3 0.15 -0.06 -0.07 -0.04 2.34 2.32 2fzfA1 MET 166 H -0.22 -0.06 0.12 -0.55 8.47 7.76 2fzfA1 MET 166 HA -0.47 -0.08 0.33 -0.75 4.52 3.55 2fzfA1 MET 166 HB2 -0.07 0.27 -0.26 -0.04 2.15 2.05 2fzfA1 MET 166 HB3 -0.03 -0.14 0.19 -0.04 2.03 2.01 2fzfA1 MET 166 HG2 -0.05 0.13 0.05 -0.04 2.63 2.72 2fzfA1 MET 166 HG3 -0.02 -0.01 -0.02 -0.04 2.56 2.47 2fzfA1 MET 166 HE3 -0.00 -0.03 0.07 -0.04 2.10 2.10 2fzfA1 TYR 167 H 0.09 0.13 0.07 -0.55 8.29 8.04 2fzfA1 TYR 167 HA 0.01 0.29 0.67 -0.75 4.56 4.76 2fzfA1 TYR 167 HB2 0.01 -0.01 0.05 -0.04 3.06 3.07 2fzfA1 TYR 167 HB3 0.01 0.03 0.04 -0.04 2.98 3.02 2fzfA1 TYR 167 HD2 0.01 0.02 -0.04 -0.04 7.15 7.10 2fzfA1 TYR 167 HE2 0.02 -0.00 -0.04 -0.04 6.85 6.79