============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 5 0.900 0.899 25.874 27.478 -99.200 -91.000 PHE 19 1.000 1.684 29.029 46.108 -99.200 -91.000 TYR 20 0.840 1.252 28.382 40.680 -99.200 -91.000 TYR 37 0.840 -8.922 12.418 24.976 -99.200 -91.000 TYR 39 0.840 -7.584 17.259 29.526 -99.200 -91.000 PHE 43 1.000 -4.283 27.022 29.469 -99.200 -91.000 TYR 46 0.840 3.259 36.953 37.683 -99.200 -91.000 TYR 59 0.840 -8.629 17.389 39.568 -99.200 -91.000 TRP 61 1.040 -12.126 15.869 35.365 -99.200 -91.000 TRP6 61 1.020 -13.886 15.483 33.822 -99.200 -91.000 TYR 66 0.840 -0.522 14.050 38.761 -99.200 -91.000 TYR 72 0.840 9.516 21.414 36.890 -99.200 -91.000 HIS 74 0.900 14.473 26.422 39.210 -99.200 -91.000 PHE 112 1.000 16.007 28.048 44.281 -99.200 -91.000 TYR 119 0.840 4.559 20.690 39.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fa8B1 MET 1 HA -0.01 -0.06 0.18 -0.75 4.52 3.88 1fa8B1 MET 1 HB2 -0.01 -0.02 -0.06 -0.04 2.15 2.02 1fa8B1 MET 1 HB3 -0.01 -0.03 0.01 -0.04 2.03 1.96 1fa8B1 MET 1 HG2 -0.01 -0.01 0.03 -0.04 2.63 2.61 1fa8B1 MET 1 HG3 -0.01 -0.00 0.03 -0.04 2.56 2.54 1fa8B1 MET 1 HE3 -0.01 -0.00 0.00 -0.04 2.10 2.05 1fa8B1 ARG 2 H -0.01 0.19 0.12 -0.55 8.46 8.20 1fa8B1 ARG 2 HA -0.01 0.11 0.60 -0.75 4.34 4.30 1fa8B1 ARG 2 HB2 -0.00 -0.00 0.01 -0.04 1.90 1.87 1fa8B1 ARG 2 HB3 -0.00 0.13 -0.28 -0.04 1.80 1.61 1fa8B1 ARG 2 HG2 -0.01 -0.13 -0.13 -0.04 1.67 1.37 1fa8B1 ARG 2 HG3 -0.01 0.04 -0.49 -0.04 1.67 1.17 1fa8B1 ARG 2 HD2 0.00 0.08 -0.19 -0.04 3.22 3.07 1fa8B1 ARG 2 HD3 -0.00 -0.02 -0.15 -0.04 3.22 3.01 1fa8B1 LEU 3 H -0.01 0.17 0.10 -0.55 8.37 8.08 1fa8B1 LEU 3 HA -0.03 0.03 0.58 -0.75 4.35 4.18 1fa8B1 LEU 3 HB2 -0.00 0.01 0.12 -0.04 1.64 1.73 1fa8B1 LEU 3 HB3 0.01 0.01 0.08 -0.04 1.64 1.70 1fa8B1 LEU 3 HG -0.02 -0.00 0.05 -0.04 1.64 1.62 1fa8B1 LEU 3 HD13 0.00 0.00 -0.01 -0.04 0.93 0.89 1fa8B1 LEU 3 HD23 0.00 -0.01 -0.25 -0.04 0.89 0.59 1fa8B1 LEU 4 H -0.09 0.09 0.21 -0.55 8.37 8.04 1fa8B1 LEU 4 HA 0.00 0.28 0.72 -0.75 4.35 4.59 1fa8B1 LEU 4 HB2 -0.23 -0.06 0.14 -0.04 1.64 1.46 1fa8B1 LEU 4 HB3 0.00 -0.02 -0.01 -0.04 1.64 1.57 1fa8B1 LEU 4 HG -0.05 0.11 -0.04 -0.04 1.64 1.61 1fa8B1 LEU 4 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.82 1fa8B1 LEU 4 HD23 -0.01 0.02 -0.12 -0.04 0.89 0.74 1fa8B1 HIS 5 H -0.24 0.21 0.20 -0.55 8.41 8.05 1fa8B1 HIS 5 HA 0.02 0.21 0.52 -0.75 4.63 4.63 1fa8B1 HIS 5 HB2 0.04 -0.01 -0.14 -0.04 3.26 3.12 1fa8B1 HIS 5 HB3 0.10 0.13 -0.16 -0.04 3.20 3.22 1fa8B1 HIS 5 HD2 -0.03 -0.06 -0.60 -0.04 6.97 6.24 1fa8B1 HIS 5 HE1 0.13 0.01 -0.11 -0.04 7.75 7.74 1fa8B1 THR 6 H 0.10 0.55 0.38 -0.55 8.28 8.77 1fa8B1 THR 6 HA 0.03 0.16 0.94 -0.75 4.39 4.76 1fa8B1 THR 6 HB -0.01 -0.01 0.14 -0.04 4.32 4.40 1fa8B1 THR 6 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.08 1fa8B1 MET 7 H -0.01 0.20 0.15 -0.55 8.47 8.26 1fa8B1 MET 7 HA -0.18 0.27 1.11 -0.75 4.52 4.97 1fa8B1 MET 7 HB2 0.01 -0.03 -0.02 -0.04 2.15 2.06 1fa8B1 MET 7 HB3 -0.08 -0.01 0.08 -0.04 2.03 1.98 1fa8B1 MET 7 HG2 -0.25 0.12 -0.09 -0.04 2.63 2.37 1fa8B1 MET 7 HG3 -0.17 -0.04 -0.13 -0.04 2.56 2.18 1fa8B1 MET 7 HE3 -0.18 -0.00 -0.12 -0.04 2.10 1.75 1fa8B1 LEU 8 H -0.27 0.71 0.38 -0.55 8.37 8.64 1fa8B1 LEU 8 HA -0.31 0.16 0.92 -0.75 4.35 4.37 1fa8B1 LEU 8 HB2 -0.47 -0.05 -0.01 -0.04 1.64 1.07 1fa8B1 LEU 8 HB3 -1.04 0.06 -0.02 -0.04 1.64 0.60 1fa8B1 LEU 8 HG -0.39 -0.05 -0.41 -0.04 1.64 0.75 1fa8B1 LEU 8 HD13 -0.70 -0.01 -0.11 -0.04 0.93 0.07 1fa8B1 LEU 8 HD23 -0.79 0.05 -0.11 -0.04 0.89 0.00 1fa8B1 ARG 9 H -0.18 0.16 0.14 -0.55 8.46 8.02 1fa8B1 ARG 9 HA -0.18 0.14 0.83 -0.75 4.34 4.38 1fa8B1 ARG 9 HB2 -1.01 -0.03 0.07 -0.04 1.90 0.89 1fa8B1 ARG 9 HB3 -0.84 0.09 0.04 -0.04 1.80 1.04 1fa8B1 ARG 9 HG2 -0.27 0.01 -0.04 -0.04 1.67 1.32 1fa8B1 ARG 9 HG3 -0.30 -0.06 -0.04 -0.04 1.67 1.23 1fa8B1 ARG 9 HD2 -0.47 -0.01 -0.01 -0.04 3.22 2.69 1fa8B1 ARG 9 HD3 -0.27 0.03 -0.03 -0.04 3.22 2.91 1fa8B1 VAL 10 H 0.09 0.70 0.33 -0.55 8.24 8.80 1fa8B1 VAL 10 HA 0.22 0.19 0.88 -0.75 4.13 4.66 1fa8B1 VAL 10 HB 0.16 -0.12 -0.03 -0.04 2.12 2.09 1fa8B1 VAL 10 HG13 0.13 0.02 -0.21 -0.04 0.97 0.87 1fa8B1 VAL 10 HG23 0.14 -0.00 -0.28 -0.04 0.95 0.76 1fa8B1 GLY 11 H 0.19 0.13 0.09 -0.55 8.43 8.29 1fa8B1 GLY 11 HA2 0.28 0.22 0.53 -0.51 4.01 4.52 1fa8B1 GLY 11 HA3 0.15 0.23 0.31 -0.51 4.01 4.20 1fa8B1 ASP 12 H 0.12 0.07 -0.16 -0.55 8.40 7.88 1fa8B1 ASP 12 HA -0.17 0.14 0.68 -0.75 4.63 4.53 1fa8B1 ASP 12 HB2 0.01 0.20 -0.13 -0.04 2.71 2.74 1fa8B1 ASP 12 HB3 0.02 -0.00 0.08 -0.04 2.70 2.75 1fa8B1 LEU 13 H -0.43 0.27 0.00 -0.55 8.37 7.66 1fa8B1 LEU 13 HA 0.03 0.08 0.29 -0.75 4.35 4.00 1fa8B1 LEU 13 HB2 -0.05 0.07 0.03 -0.04 1.64 1.65 1fa8B1 LEU 13 HB3 -0.13 -0.01 0.06 -0.04 1.64 1.51 1fa8B1 LEU 13 HG 0.02 -0.01 -0.26 -0.04 1.64 1.35 1fa8B1 LEU 13 HD13 0.06 0.00 -0.13 -0.04 0.93 0.83 1fa8B1 LEU 13 HD23 0.12 0.03 -0.17 -0.04 0.89 0.83 1fa8B1 GLN 14 H -0.09 0.16 -0.06 -0.55 8.47 7.93 1fa8B1 GLN 14 HA 0.01 0.08 0.42 -0.75 4.36 4.12 1fa8B1 GLN 14 HB2 -0.03 0.02 0.07 -0.04 2.15 2.17 1fa8B1 GLN 14 HB3 -0.03 0.03 -0.00 -0.04 2.02 1.98 1fa8B1 GLN 14 HG2 -0.00 0.06 -0.03 -0.04 2.40 2.38 1fa8B1 GLN 14 HG3 0.01 0.00 -0.07 -0.04 2.39 2.29 1fa8B1 GLN 14 HE21 0.02 0.04 -0.04 -0.04 6.97 6.95 1fa8B1 GLN 14 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 1fa8B1 ARG 15 H -0.01 0.04 -0.42 -0.55 8.46 7.51 1fa8B1 ARG 15 HA 0.04 0.09 0.36 -0.75 4.34 4.08 1fa8B1 ARG 15 HB2 0.01 -0.03 0.06 -0.04 1.90 1.90 1fa8B1 ARG 15 HB3 0.03 0.10 0.10 -0.04 1.80 1.99 1fa8B1 ARG 15 HG2 0.02 -0.01 -0.15 -0.04 1.67 1.50 1fa8B1 ARG 15 HG3 0.03 0.03 0.05 -0.04 1.67 1.73 1fa8B1 ARG 15 HD2 0.00 0.10 0.02 -0.04 3.22 3.29 1fa8B1 ARG 15 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18 1fa8B1 SER 16 H 0.07 0.47 -0.16 -0.55 8.46 8.29 1fa8B1 SER 16 HA 0.19 0.04 0.45 -0.75 4.49 4.42 1fa8B1 SER 16 HB2 0.12 0.08 0.06 -0.04 3.95 4.17 1fa8B1 SER 16 HB3 0.28 -0.03 -0.01 -0.04 3.93 4.13 1fa8B1 ILE 17 H 0.09 0.64 -0.01 -0.55 8.25 8.41 1fa8B1 ILE 17 HA 0.13 -0.01 0.32 -0.75 4.18 3.86 1fa8B1 ILE 17 HB 0.05 0.03 0.13 -0.04 1.89 2.05 1fa8B1 ILE 17 HG12 0.04 -0.03 -0.04 -0.04 1.49 1.41 1fa8B1 ILE 17 HG13 0.05 0.13 0.02 -0.04 1.21 1.36 1fa8B1 ILE 17 HG23 0.05 -0.01 -0.19 -0.04 0.93 0.74 1fa8B1 ILE 17 HD13 0.03 -0.03 -0.13 -0.04 0.88 0.71 1fa8B1 ASP 18 H 0.08 0.68 -0.22 -0.55 8.40 8.40 1fa8B1 ASP 18 HA 0.05 -0.04 0.37 -0.75 4.63 4.25 1fa8B1 ASP 18 HB2 0.08 0.17 0.16 -0.04 2.71 3.08 1fa8B1 ASP 18 HB3 0.05 0.00 -0.02 -0.04 2.70 2.70 1fa8B1 PHE 19 H 0.21 0.43 -0.16 -0.55 8.34 8.26 1fa8B1 PHE 19 HA -0.06 0.09 0.43 -0.75 4.62 4.32 1fa8B1 PHE 19 HB2 -0.06 0.10 0.16 -0.04 3.15 3.30 1fa8B1 PHE 19 HB3 -0.17 -0.01 0.19 -0.04 3.06 3.03 1fa8B1 PHE 19 HD2 -0.62 0.12 -0.09 -0.04 7.28 6.65 1fa8B1 PHE 19 HE2 -0.20 0.01 -0.15 -0.04 7.38 7.00 1fa8B1 PHE 19 HZ -0.08 -0.01 -0.16 -0.04 7.32 7.03 1fa8B1 TYR 20 H 0.28 0.59 -0.03 -0.55 8.29 8.58 1fa8B1 TYR 20 HA -0.04 0.01 0.37 -0.75 4.56 4.15 1fa8B1 TYR 20 HB2 0.03 0.07 0.03 -0.04 3.06 3.15 1fa8B1 TYR 20 HB3 -0.04 -0.05 -0.08 -0.04 2.98 2.77 1fa8B1 TYR 20 HD2 0.08 0.13 -0.03 -0.04 7.15 7.30 1fa8B1 TYR 20 HE2 0.11 -0.03 -0.07 -0.04 6.85 6.82 1fa8B1 THR 21 H 0.08 0.57 -0.25 -0.55 8.28 8.13 1fa8B1 THR 21 HA -0.00 0.16 0.57 -0.75 4.39 4.36 1fa8B1 THR 21 HB 0.01 0.04 -0.03 -0.04 4.32 4.29 1fa8B1 THR 21 HG23 0.03 -0.04 -0.28 -0.04 1.22 0.89 1fa8B1 LYS 22 H -0.01 0.47 0.17 -0.55 8.42 8.49 1fa8B1 LYS 22 HA -0.02 0.07 0.45 -0.75 4.32 4.06 1fa8B1 LYS 22 HB2 -0.02 0.12 0.10 -0.04 1.87 2.03 1fa8B1 LYS 22 HB3 -0.02 -0.03 0.04 -0.04 1.79 1.74 1fa8B1 LYS 22 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.43 1fa8B1 LYS 22 HG3 0.01 -0.06 0.10 -0.04 1.46 1.46 1fa8B1 LYS 22 HD2 0.01 -0.02 0.03 -0.04 1.69 1.68 1fa8B1 LYS 22 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1fa8B1 LYS 22 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1fa8B1 LYS 22 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1fa8B1 VAL 23 H -0.20 0.36 -0.08 -0.55 8.24 7.77 1fa8B1 VAL 23 HA -0.15 0.14 0.80 -0.75 4.13 4.16 1fa8B1 VAL 23 HB -0.91 0.15 0.14 -0.04 2.12 1.46 1fa8B1 VAL 23 HG13 -0.34 -0.03 -0.22 -0.04 0.97 0.34 1fa8B1 VAL 23 HG23 -0.12 0.03 -0.02 -0.04 0.95 0.81 1fa8B1 LEU 24 H -0.30 0.38 -0.05 -0.55 8.37 7.85 1fa8B1 LEU 24 HA -0.10 0.11 0.70 -0.75 4.35 4.31 1fa8B1 LEU 24 HB2 -0.07 0.12 0.13 -0.04 1.64 1.78 1fa8B1 LEU 24 HB3 0.07 -0.06 0.07 -0.04 1.64 1.69 1fa8B1 LEU 24 HG -0.84 0.06 -0.16 -0.04 1.64 0.66 1fa8B1 LEU 24 HD13 -0.09 -0.03 -0.13 -0.04 0.93 0.63 1fa8B1 LEU 24 HD23 -0.14 0.01 -0.19 -0.04 0.89 0.54 1fa8B1 GLY 25 H -0.04 0.23 -0.38 -0.55 8.43 7.70 1fa8B1 GLY 25 HA2 0.04 0.10 0.29 -0.51 4.01 3.94 1fa8B1 GLY 25 HA3 0.13 -0.02 0.41 -0.51 4.01 4.02 1fa8B1 MET 26 H -0.05 0.44 -0.00 -0.55 8.47 8.31 1fa8B1 MET 26 HA -0.27 0.13 0.51 -0.75 4.52 4.14 1fa8B1 MET 26 HB2 -0.09 -0.04 -0.31 -0.04 2.15 1.67 1fa8B1 MET 26 HB3 -0.22 -0.14 0.02 -0.04 2.03 1.65 1fa8B1 MET 26 HG2 -1.48 -0.03 -0.25 -0.04 2.63 0.82 1fa8B1 MET 26 HG3 -0.42 0.11 -0.17 -0.04 2.56 2.04 1fa8B1 MET 26 HE3 0.03 0.01 -0.09 -0.04 2.10 2.01 1fa8B1 LYS 27 H -0.08 0.52 0.32 -0.55 8.42 8.63 1fa8B1 LYS 27 HA 0.00 0.20 0.95 -0.75 4.32 4.73 1fa8B1 LYS 27 HB2 0.01 0.01 -0.00 -0.04 1.87 1.85 1fa8B1 LYS 27 HB3 0.01 0.03 -0.10 -0.04 1.79 1.69 1fa8B1 LYS 27 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.39 1fa8B1 LYS 27 HG3 0.03 0.12 -0.34 -0.04 1.46 1.23 1fa8B1 LYS 27 HD2 0.04 -0.00 -0.09 -0.04 1.69 1.59 1fa8B1 LYS 27 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.56 1fa8B1 LYS 27 HE2 0.05 0.06 -0.05 -0.04 2.99 3.01 1fa8B1 LYS 27 HE3 0.03 -0.05 -0.04 -0.04 2.99 2.89 1fa8B1 LEU 28 H 0.02 0.17 0.09 -0.55 8.37 8.10 1fa8B1 LEU 28 HA 0.03 0.09 0.66 -0.75 4.35 4.38 1fa8B1 LEU 28 HB2 0.03 -0.00 0.05 -0.04 1.64 1.67 1fa8B1 LEU 28 HB3 0.03 0.02 0.15 -0.04 1.64 1.79 1fa8B1 LEU 28 HG 0.04 -0.01 -0.24 -0.04 1.64 1.40 1fa8B1 LEU 28 HD13 0.05 0.03 -0.04 -0.04 0.93 0.92 1fa8B1 LEU 28 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.82 1fa8B1 LEU 29 H 0.05 0.76 0.51 -0.55 8.37 9.14 1fa8B1 LEU 29 HA 0.02 0.12 0.67 -0.75 4.35 4.40 1fa8B1 LEU 29 HB2 0.06 -0.01 0.05 -0.04 1.64 1.70 1fa8B1 LEU 29 HB3 0.00 -0.11 0.03 -0.04 1.64 1.52 1fa8B1 LEU 29 HG 0.02 0.17 0.06 -0.04 1.64 1.85 1fa8B1 LEU 29 HD13 0.03 -0.06 -0.19 -0.04 0.93 0.67 1fa8B1 LEU 29 HD23 0.01 -0.02 -0.23 -0.04 0.89 0.61 1fa8B1 ARG 30 H 0.12 0.29 0.25 -0.55 8.46 8.56 1fa8B1 ARG 30 HA 0.06 0.09 0.32 -0.75 4.34 4.06 1fa8B1 ARG 30 HB2 0.02 0.01 0.21 -0.04 1.90 2.09 1fa8B1 ARG 30 HB3 -0.02 0.30 0.03 -0.04 1.80 2.07 1fa8B1 ARG 30 HG2 -0.15 -0.09 -0.16 -0.04 1.67 1.23 1fa8B1 ARG 30 HG3 0.11 -0.03 -0.40 -0.04 1.67 1.31 1fa8B1 ARG 30 HD2 -0.12 0.03 -0.10 -0.04 3.22 2.99 1fa8B1 ARG 30 HD3 -0.15 0.04 -0.06 -0.04 3.22 3.02 1fa8B1 THR 31 H 0.09 0.29 0.24 -0.55 8.28 8.35 1fa8B1 THR 31 HA 0.18 0.26 0.98 -0.75 4.39 5.06 1fa8B1 THR 31 HB 0.10 0.09 0.21 -0.04 4.32 4.68 1fa8B1 THR 31 HG23 0.07 -0.03 -0.14 -0.04 1.22 1.08 1fa8B1 SER 32 H 0.15 0.55 0.43 -0.55 8.46 9.03 1fa8B1 SER 32 HA 0.10 0.14 0.63 -0.75 4.49 4.61 1fa8B1 SER 32 HB2 0.09 0.02 0.13 -0.04 3.95 4.15 1fa8B1 SER 32 HB3 0.12 0.11 -0.17 -0.04 3.93 3.96 1fa8B1 GLU 33 H 0.09 0.30 0.24 -0.55 8.60 8.68 1fa8B1 GLU 33 HA 0.15 0.21 1.10 -0.75 4.29 5.00 1fa8B1 GLU 33 HB2 0.47 0.03 0.04 -0.04 2.09 2.58 1fa8B1 GLU 33 HB3 0.22 0.01 -0.07 -0.04 1.99 2.10 1fa8B1 GLU 33 HG2 0.12 0.02 -0.02 -0.04 2.34 2.42 1fa8B1 GLU 33 HG3 0.11 -0.04 0.13 -0.04 2.34 2.49 1fa8B1 ASN 34 H -0.29 0.85 0.33 -0.55 8.53 8.88 1fa8B1 ASN 34 HA -0.15 0.24 1.02 -0.75 4.76 5.12 1fa8B1 ASN 34 HB2 -0.51 0.06 -0.07 -0.04 2.88 2.31 1fa8B1 ASN 34 HB3 -1.40 -0.01 0.16 -0.04 2.79 1.50 1fa8B1 ASN 34 HD21 0.15 0.03 -0.00 -0.04 7.03 7.16 1fa8B1 ASN 34 HD22 -0.02 0.06 -0.02 -0.04 7.74 7.72 1fa8B1 PRO 35 HA -0.05 0.11 0.49 -0.51 4.44 4.49 1fa8B1 PRO 35 HB2 0.05 0.08 -0.02 -0.04 2.28 2.34 1fa8B1 PRO 35 HB3 0.26 0.06 0.09 -0.04 2.02 2.38 1fa8B1 PRO 35 HG2 0.02 0.06 0.10 -0.04 2.03 2.17 1fa8B1 PRO 35 HG3 0.11 0.07 0.05 -0.04 2.03 2.23 1fa8B1 PRO 35 HD2 -0.04 0.09 0.26 -0.04 3.68 3.95 1fa8B1 PRO 35 HD3 0.05 0.27 0.03 -0.04 3.65 3.97 1fa8B1 GLU 36 H -0.19 0.11 -0.04 -0.55 8.60 7.94 1fa8B1 GLU 36 HA -0.23 0.12 0.42 -0.75 4.29 3.85 1fa8B1 GLU 36 HB2 -0.27 0.01 0.10 -0.04 2.09 1.90 1fa8B1 GLU 36 HB3 -0.45 -0.07 0.09 -0.04 1.99 1.52 1fa8B1 GLU 36 HG2 -1.75 0.02 -0.32 -0.04 2.34 0.25 1fa8B1 GLU 36 HG3 -0.50 0.03 0.01 -0.04 2.34 1.84 1fa8B1 TYR 37 H -0.28 -0.01 -0.23 -0.55 8.29 7.22 1fa8B1 TYR 37 HA -0.10 0.24 0.78 -0.75 4.56 4.73 1fa8B1 TYR 37 HB2 0.04 -0.04 -0.01 -0.04 3.06 3.01 1fa8B1 TYR 37 HB3 0.11 0.04 0.08 -0.04 2.98 3.16 1fa8B1 TYR 37 HD2 -0.02 0.01 -0.03 -0.04 7.15 7.07 1fa8B1 TYR 37 HE2 -0.00 0.01 -0.04 -0.04 6.85 6.78 1fa8B1 LYS 38 H -0.59 0.09 -0.34 -0.55 8.42 7.03 1fa8B1 LYS 38 HA -2.16 -0.01 0.41 -0.75 4.32 1.81 1fa8B1 LYS 38 HB2 -0.23 0.17 0.04 -0.04 1.87 1.82 1fa8B1 LYS 38 HB3 -0.21 -0.10 0.20 -0.04 1.79 1.63 1fa8B1 LYS 38 HG2 0.02 -0.03 0.03 -0.04 1.46 1.45 1fa8B1 LYS 38 HG3 -0.19 0.11 -0.33 -0.04 1.46 1.01 1fa8B1 LYS 38 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.58 1fa8B1 LYS 38 HD3 0.10 -0.05 -0.00 -0.04 1.68 1.69 1fa8B1 LYS 38 HE2 -0.01 0.10 0.01 -0.04 2.99 3.05 1fa8B1 LYS 38 HE3 0.03 -0.04 0.00 -0.04 2.99 2.94 1fa8B1 TYR 39 H -1.29 0.37 0.23 -0.55 8.29 7.05 1fa8B1 TYR 39 HA -0.74 0.13 0.97 -0.75 4.56 4.17 1fa8B1 TYR 39 HB2 -0.16 0.05 0.00 -0.04 3.06 2.92 1fa8B1 TYR 39 HB3 -0.29 0.13 -0.20 -0.04 2.98 2.57 1fa8B1 TYR 39 HD2 -0.10 0.11 -0.43 -0.04 7.15 6.70 1fa8B1 TYR 39 HE2 -0.04 -0.01 -0.15 -0.04 6.85 6.61 1fa8B1 SER 40 H 0.34 0.76 0.45 -0.55 8.46 9.47 1fa8B1 SER 40 HA 0.26 0.19 1.14 -0.75 4.49 5.32 1fa8B1 SER 40 HB2 0.49 -0.08 0.12 -0.04 3.95 4.44 1fa8B1 SER 40 HB3 0.28 0.09 0.18 -0.04 3.93 4.44 1fa8B1 LEU 41 H 0.18 0.67 0.41 -0.55 8.37 9.09 1fa8B1 LEU 41 HA 0.00 0.36 1.26 -0.75 4.35 5.21 1fa8B1 LEU 41 HB2 0.15 -0.08 -0.05 -0.04 1.64 1.63 1fa8B1 LEU 41 HB3 -0.31 0.03 -0.03 -0.04 1.64 1.28 1fa8B1 LEU 41 HG 0.34 -0.06 -0.30 -0.04 1.64 1.58 1fa8B1 LEU 41 HD13 0.21 0.00 -0.16 -0.04 0.93 0.95 1fa8B1 LEU 41 HD23 -0.12 0.04 -0.19 -0.04 0.89 0.58 1fa8B1 ALA 42 H -0.23 0.59 0.36 -0.55 8.40 8.57 1fa8B1 ALA 42 HA 0.05 0.26 1.07 -0.75 4.34 4.97 1fa8B1 ALA 42 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.36 1fa8B1 PHE 43 H 0.26 0.80 0.40 -0.55 8.34 9.26 1fa8B1 PHE 43 HA -0.11 0.33 1.25 -0.75 4.62 5.34 1fa8B1 PHE 43 HB2 -0.04 -0.08 0.17 -0.04 3.15 3.15 1fa8B1 PHE 43 HB3 -0.07 0.05 0.01 -0.04 3.06 3.01 1fa8B1 PHE 43 HD2 -0.11 0.10 -0.18 -0.04 7.28 7.05 1fa8B1 PHE 43 HE2 -0.30 -0.01 -0.19 -0.04 7.38 6.84 1fa8B1 PHE 43 HZ -0.10 0.01 -0.15 -0.04 7.32 7.04 1fa8B1 VAL 44 H -0.07 0.66 0.42 -0.55 8.24 8.70 1fa8B1 VAL 44 HA -0.01 0.30 1.11 -0.75 4.13 4.78 1fa8B1 VAL 44 HB -0.06 0.04 -0.09 -0.04 2.12 1.97 1fa8B1 VAL 44 HG13 -0.00 -0.02 -0.27 -0.04 0.97 0.64 1fa8B1 VAL 44 HG23 -0.25 0.01 0.02 -0.04 0.95 0.69 1fa8B1 GLY 45 H -0.08 0.51 0.37 -0.55 8.43 8.68 1fa8B1 GLY 45 HA2 -0.19 0.10 0.58 -0.51 4.01 3.99 1fa8B1 GLY 45 HA3 -0.04 0.12 0.41 -0.51 4.01 3.99 1fa8B1 TYR 46 H 0.04 0.23 0.18 -0.55 8.29 8.19 1fa8B1 TYR 46 HA 0.02 0.20 0.80 -0.75 4.56 4.83 1fa8B1 TYR 46 HB2 0.02 -0.00 0.10 -0.04 3.06 3.14 1fa8B1 TYR 46 HB3 0.02 0.02 0.19 -0.04 2.98 3.16 1fa8B1 TYR 46 HD2 0.02 0.05 0.02 -0.04 7.15 7.21 1fa8B1 TYR 46 HE2 0.03 0.07 -0.11 -0.04 6.85 6.79 1fa8B1 GLY 47 H 0.06 0.20 -0.20 -0.55 8.43 7.94 1fa8B1 GLY 47 HA2 0.05 0.11 0.41 -0.51 4.01 4.08 1fa8B1 GLY 47 HA3 0.06 0.07 0.25 -0.51 4.01 3.88 1fa8B1 PRO 48 HA 0.01 0.10 0.43 -0.51 4.44 4.46 1fa8B1 PRO 48 HB2 0.00 -0.14 -0.01 -0.04 2.28 2.09 1fa8B1 PRO 48 HB3 0.00 0.09 0.11 -0.04 2.02 2.19 1fa8B1 PRO 48 HG2 0.01 0.04 0.04 -0.04 2.03 2.09 1fa8B1 PRO 48 HG3 0.01 0.10 0.06 -0.04 2.03 2.16 1fa8B1 PRO 48 HD2 0.03 0.14 0.17 -0.04 3.68 3.98 1fa8B1 PRO 48 HD3 0.03 0.19 0.15 -0.04 3.65 3.97 1fa8B1 GLU 49 H -0.02 0.14 0.15 -0.55 8.60 8.33 1fa8B1 GLU 49 HA 0.02 0.27 0.37 -0.75 4.29 4.19 1fa8B1 GLU 49 HB2 -0.06 -0.06 0.06 -0.04 2.09 1.99 1fa8B1 GLU 49 HB3 -0.03 0.06 0.01 -0.04 1.99 1.98 1fa8B1 GLU 49 HG2 -0.01 0.06 -0.01 -0.04 2.34 2.33 1fa8B1 GLU 49 HG3 -0.06 -0.05 0.03 -0.04 2.34 2.23 1fa8B1 THR 50 H -0.01 -0.02 -0.27 -0.55 8.28 7.43 1fa8B1 THR 50 HA -0.01 0.11 0.39 -0.75 4.39 4.14 1fa8B1 THR 50 HB -0.01 0.04 0.04 -0.04 4.32 4.35 1fa8B1 THR 50 HG23 -0.02 -0.02 -0.00 -0.04 1.22 1.14 1fa8B1 GLU 51 H 0.01 0.28 -0.53 -0.55 8.60 7.82 1fa8B1 GLU 51 HA 0.01 0.20 0.96 -0.75 4.29 4.71 1fa8B1 GLU 51 HB2 0.02 0.02 0.02 -0.04 2.09 2.11 1fa8B1 GLU 51 HB3 0.02 -0.02 -0.03 -0.04 1.99 1.92 1fa8B1 GLU 51 HG2 0.01 0.06 -0.09 -0.04 2.34 2.27 1fa8B1 GLU 51 HG3 0.01 -0.12 -0.18 -0.04 2.34 2.00 1fa8B1 GLU 52 H 0.03 0.51 0.03 -0.55 8.60 8.62 1fa8B1 GLU 52 HA 0.03 0.20 0.95 -0.75 4.29 4.73 1fa8B1 GLU 52 HB2 0.06 0.00 -0.22 -0.04 2.09 1.89 1fa8B1 GLU 52 HB3 0.06 -0.04 0.09 -0.04 1.99 2.07 1fa8B1 GLU 52 HG2 0.04 -0.12 -0.47 -0.04 2.34 1.74 1fa8B1 GLU 52 HG3 0.07 -0.04 -0.20 -0.04 2.34 2.13 1fa8B1 ALA 53 H 0.05 0.05 0.16 -0.55 8.40 8.12 1fa8B1 ALA 53 HA 0.05 0.36 0.68 -0.75 4.34 4.68 1fa8B1 ALA 53 HB3 0.04 -0.02 -0.04 -0.04 1.41 1.34 1fa8B1 VAL 54 H 0.12 0.50 0.35 -0.55 8.24 8.66 1fa8B1 VAL 54 HA 0.03 0.16 1.02 -0.75 4.13 4.59 1fa8B1 VAL 54 HB 0.04 0.15 0.06 -0.04 2.12 2.34 1fa8B1 VAL 54 HG13 0.05 0.02 -0.34 -0.04 0.97 0.67 1fa8B1 VAL 54 HG23 0.19 0.01 -0.16 -0.04 0.95 0.95 1fa8B1 ILE 55 H -0.04 0.72 0.42 -0.55 8.25 8.79 1fa8B1 ILE 55 HA -0.07 0.19 1.19 -0.75 4.18 4.74 1fa8B1 ILE 55 HB -0.28 -0.02 0.17 -0.04 1.89 1.72 1fa8B1 ILE 55 HG12 -0.07 0.04 -0.07 -0.04 1.49 1.34 1fa8B1 ILE 55 HG13 -0.07 -0.01 -0.15 -0.04 1.21 0.93 1fa8B1 ILE 55 HG23 -0.37 -0.00 -0.15 -0.04 0.93 0.37 1fa8B1 ILE 55 HD13 -0.15 -0.01 -0.07 -0.04 0.88 0.60 1fa8B1 GLU 56 H -0.20 0.77 0.36 -0.55 8.60 8.98 1fa8B1 GLU 56 HA -0.69 0.19 1.01 -0.75 4.29 4.06 1fa8B1 GLU 56 HB2 -0.84 0.00 -0.10 -0.04 2.09 1.11 1fa8B1 GLU 56 HB3 -0.41 -0.06 0.05 -0.04 1.99 1.53 1fa8B1 GLU 56 HG2 -0.55 0.00 -0.42 -0.04 2.34 1.34 1fa8B1 GLU 56 HG3 -1.51 -0.01 -0.13 -0.04 2.34 0.65 1fa8B1 LEU 57 H -0.40 0.82 0.40 -0.55 8.37 8.64 1fa8B1 LEU 57 HA -0.21 0.26 0.92 -0.75 4.35 4.56 1fa8B1 LEU 57 HB2 -0.11 -0.07 0.19 -0.04 1.64 1.61 1fa8B1 LEU 57 HB3 -0.06 -0.04 0.01 -0.04 1.64 1.50 1fa8B1 LEU 57 HG -0.28 0.07 -0.09 -0.04 1.64 1.30 1fa8B1 LEU 57 HD13 -0.07 -0.03 -0.15 -0.04 0.93 0.65 1fa8B1 LEU 57 HD23 -0.34 0.01 -0.12 -0.04 0.89 0.40 1fa8B1 THR 58 H -0.13 0.66 0.37 -0.55 8.28 8.63 1fa8B1 THR 58 HA -0.05 0.26 1.22 -0.75 4.39 5.07 1fa8B1 THR 58 HB -0.18 -0.03 0.00 -0.04 4.32 4.07 1fa8B1 THR 58 HG23 -0.19 -0.00 -0.27 -0.04 1.22 0.72 1fa8B1 TYR 59 H 0.20 0.81 0.37 -0.55 8.29 9.12 1fa8B1 TYR 59 HA 0.14 0.31 1.07 -0.75 4.56 5.32 1fa8B1 TYR 59 HB2 0.12 -0.10 -0.09 -0.04 3.06 2.95 1fa8B1 TYR 59 HB3 0.18 -0.02 0.13 -0.04 2.98 3.23 1fa8B1 TYR 59 HD2 0.26 0.07 -0.12 -0.04 7.15 7.33 1fa8B1 TYR 59 HE2 0.13 0.14 -0.05 -0.04 6.85 7.03 1fa8B1 ASN 60 H -0.10 0.30 0.18 -0.55 8.53 8.37 1fa8B1 ASN 60 HA -0.16 0.18 0.96 -0.75 4.76 4.99 1fa8B1 ASN 60 HB2 0.03 -0.02 0.18 -0.04 2.88 3.03 1fa8B1 ASN 60 HB3 -0.06 0.12 0.08 -0.04 2.79 2.89 1fa8B1 ASN 60 HD21 -0.07 -0.02 -0.08 -0.04 7.03 6.83 1fa8B1 ASN 60 HD22 0.17 0.01 -0.02 -0.04 7.74 7.86 1fa8B1 TRP 61 H -0.23 0.55 0.29 -0.55 7.97 8.03 1fa8B1 TRP 61 HA -0.31 -0.09 0.37 -0.75 4.62 3.83 1fa8B1 TRP 61 HB2 -0.03 0.09 0.14 -0.04 3.23 3.39 1fa8B1 TRP 61 HB3 0.02 -0.02 0.02 -0.04 3.23 3.21 1fa8B1 TRP 61 HD1 0.03 -0.03 -0.16 -0.04 7.22 7.01 1fa8B1 TRP 61 HE1 0.13 -0.03 -0.34 -0.04 10.20 9.91 1fa8B1 TRP 61 HE3 0.00 0.06 0.01 -0.04 7.59 7.62 1fa8B1 TRP 61 HZ2 -0.02 -0.05 -0.16 -0.04 7.44 7.17 1fa8B1 TRP 61 HZ3 -0.02 0.06 0.04 -0.04 7.13 7.17 1fa8B1 TRP 61 HH2 -0.04 -0.05 -0.14 -0.04 7.19 6.92 1fa8B1 GLY 62 H 0.20 0.07 0.19 -0.55 8.43 8.34 1fa8B1 GLY 62 HA2 0.12 -0.04 0.36 -0.51 4.01 3.94 1fa8B1 GLY 62 HA3 0.08 0.10 0.49 -0.51 4.01 4.16 1fa8B1 VAL 63 H -0.13 0.64 -0.23 -0.55 8.24 7.97 1fa8B1 VAL 63 HA -0.08 0.10 0.92 -0.75 4.13 4.31 1fa8B1 VAL 63 HB -0.10 0.00 0.21 -0.04 2.12 2.19 1fa8B1 VAL 63 HG13 -0.49 -0.03 -0.05 -0.04 0.97 0.35 1fa8B1 VAL 63 HG23 -0.06 0.04 -0.13 -0.04 0.95 0.76 1fa8B1 ASP 64 H -0.05 0.18 0.17 -0.55 8.40 8.16 1fa8B1 ASP 64 HA 0.14 0.34 1.18 -0.75 4.63 5.54 1fa8B1 ASP 64 HB2 0.06 -0.04 0.18 -0.04 2.71 2.87 1fa8B1 ASP 64 HB3 0.10 0.01 -0.00 -0.04 2.70 2.77 1fa8B1 LYS 65 H -0.28 0.19 -0.02 -0.55 8.42 7.76 1fa8B1 LYS 65 HA -0.04 0.11 0.73 -0.75 4.32 4.37 1fa8B1 LYS 65 HB2 -0.04 0.07 -0.28 -0.04 1.87 1.57 1fa8B1 LYS 65 HB3 -0.10 -0.04 -0.01 -0.04 1.79 1.60 1fa8B1 LYS 65 HG2 -0.04 -0.04 -0.03 -0.04 1.46 1.31 1fa8B1 LYS 65 HG3 -0.04 0.09 -0.05 -0.04 1.46 1.41 1fa8B1 LYS 65 HD2 -0.00 -0.02 0.18 -0.04 1.69 1.80 1fa8B1 LYS 65 HD3 -0.01 0.01 0.07 -0.04 1.68 1.71 1fa8B1 LYS 65 HE2 -0.02 0.02 0.05 -0.04 2.99 3.01 1fa8B1 LYS 65 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.92 1fa8B1 TYR 66 H 0.06 0.27 0.16 -0.55 8.29 8.23 1fa8B1 TYR 66 HA -0.02 0.18 0.78 -0.75 4.56 4.75 1fa8B1 TYR 66 HB2 -0.05 0.03 -0.14 -0.04 3.06 2.85 1fa8B1 TYR 66 HB3 -0.03 0.01 0.01 -0.04 2.98 2.93 1fa8B1 TYR 66 HD2 -0.00 -0.02 -0.20 -0.04 7.15 6.89 1fa8B1 TYR 66 HE2 0.01 0.09 -0.25 -0.04 6.85 6.66 1fa8B1 GLU 67 H 0.13 0.19 0.11 -0.55 8.60 8.48 1fa8B1 GLU 67 HA 0.02 0.16 0.85 -0.75 4.29 4.56 1fa8B1 GLU 67 HB2 0.04 0.01 0.17 -0.04 2.09 2.27 1fa8B1 GLU 67 HB3 0.02 -0.02 0.06 -0.04 1.99 2.00 1fa8B1 GLU 67 HG2 0.01 0.06 -0.05 -0.04 2.34 2.31 1fa8B1 GLU 67 HG3 0.02 -0.03 -0.03 -0.04 2.34 2.27 1fa8B1 LEU 68 H -0.01 0.22 0.13 -0.55 8.37 8.16 1fa8B1 LEU 68 HA -0.04 0.03 0.38 -0.75 4.35 3.97 1fa8B1 LEU 68 HB2 -0.09 0.03 0.10 -0.04 1.64 1.63 1fa8B1 LEU 68 HB3 -0.01 0.00 0.11 -0.04 1.64 1.70 1fa8B1 LEU 68 HG 0.07 0.18 -0.13 -0.04 1.64 1.72 1fa8B1 LEU 68 HD13 0.00 -0.03 0.03 -0.04 0.93 0.89 1fa8B1 LEU 68 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.77 1fa8B1 GLY 69 H 0.02 -0.03 -0.16 -0.55 8.43 7.72 1fa8B1 GLY 69 HA2 0.03 -0.00 0.29 -0.51 4.01 3.81 1fa8B1 GLY 69 HA3 0.04 0.05 0.45 -0.51 4.01 4.05 1fa8B1 THR 70 H 0.03 0.04 0.18 -0.55 8.28 7.98 1fa8B1 THR 70 HA 0.03 0.32 0.92 -0.75 4.39 4.91 1fa8B1 THR 70 HB 0.01 0.05 0.12 -0.04 4.32 4.46 1fa8B1 THR 70 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 1fa8B1 ALA 71 H 0.06 -0.04 0.10 -0.55 8.40 7.97 1fa8B1 ALA 71 HA 0.02 0.14 0.61 -0.75 4.34 4.36 1fa8B1 ALA 71 HB3 0.05 -0.02 0.11 -0.04 1.41 1.51 1fa8B1 TYR 72 H 0.18 0.03 0.03 -0.55 8.29 7.98 1fa8B1 TYR 72 HA 0.01 -0.04 0.38 -0.75 4.56 4.16 1fa8B1 TYR 72 HB2 0.04 -0.04 0.10 -0.04 3.06 3.13 1fa8B1 TYR 72 HB3 0.07 0.12 0.06 -0.04 2.98 3.19 1fa8B1 TYR 72 HD2 0.10 0.02 -0.09 -0.04 7.15 7.14 1fa8B1 TYR 72 HE2 0.13 -0.01 -0.10 -0.04 6.85 6.82 1fa8B1 GLY 73 H -0.61 0.02 0.16 -0.55 8.43 7.45 1fa8B1 GLY 73 HA2 -0.18 0.20 0.66 -0.51 4.01 4.18 1fa8B1 GLY 73 HA3 -0.37 -0.02 0.37 -0.51 4.01 3.47 1fa8B1 HIS 74 H -0.74 0.24 0.22 -0.55 8.41 7.59 1fa8B1 HIS 74 HA -0.12 0.13 0.42 -0.75 4.63 4.30 1fa8B1 HIS 74 HB2 0.12 0.04 -0.07 -0.04 3.26 3.32 1fa8B1 HIS 74 HB3 0.07 0.17 -0.15 -0.04 3.20 3.25 1fa8B1 HIS 74 HD2 0.05 -0.08 -0.78 -0.04 6.97 6.11 1fa8B1 HIS 74 HE1 0.14 0.01 -0.11 -0.04 7.75 7.75 1fa8B1 ILE 75 H 0.30 0.48 0.33 -0.55 8.25 8.81 1fa8B1 ILE 75 HA 0.15 0.15 0.87 -0.75 4.18 4.60 1fa8B1 ILE 75 HB 0.20 -0.00 0.07 -0.04 1.89 2.11 1fa8B1 ILE 75 HG12 0.11 0.03 0.06 -0.04 1.49 1.66 1fa8B1 ILE 75 HG13 0.23 -0.01 -0.25 -0.04 1.21 1.14 1fa8B1 ILE 75 HG23 0.14 -0.00 -0.16 -0.04 0.93 0.86 1fa8B1 ILE 75 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.80 1fa8B1 ALA 76 H 0.15 0.21 0.17 -0.55 8.40 8.38 1fa8B1 ALA 76 HA 0.04 0.27 1.16 -0.75 4.34 5.07 1fa8B1 ALA 76 HB3 0.08 -0.00 -0.00 -0.04 1.41 1.44 1fa8B1 LEU 77 H 0.01 0.81 0.41 -0.55 8.37 9.05 1fa8B1 LEU 77 HA 0.07 0.18 1.02 -0.75 4.35 4.86 1fa8B1 LEU 77 HB2 0.07 -0.03 -0.08 -0.04 1.64 1.56 1fa8B1 LEU 77 HB3 0.14 0.07 0.05 -0.04 1.64 1.86 1fa8B1 LEU 77 HG 0.14 -0.06 -0.34 -0.04 1.64 1.34 1fa8B1 LEU 77 HD13 0.24 0.00 -0.12 -0.04 0.93 1.01 1fa8B1 LEU 77 HD23 0.23 0.05 -0.17 -0.04 0.89 0.97 1fa8B1 SER 78 H -0.04 0.14 0.18 -0.55 8.46 8.20 1fa8B1 SER 78 HA -0.05 0.30 0.82 -0.75 4.49 4.80 1fa8B1 SER 78 HB2 -0.06 0.02 0.06 -0.04 3.95 3.93 1fa8B1 SER 78 HB3 -0.04 -0.01 0.07 -0.04 3.93 3.91 1fa8B1 VAL 79 H -0.05 0.51 0.24 -0.55 8.24 8.39 1fa8B1 VAL 79 HA -0.08 0.25 0.78 -0.75 4.13 4.32 1fa8B1 VAL 79 HB -0.04 -0.07 -0.12 -0.04 2.12 1.85 1fa8B1 VAL 79 HG13 -0.03 0.05 -0.39 -0.04 0.97 0.56 1fa8B1 VAL 79 HG23 -0.04 -0.02 -0.46 -0.04 0.95 0.39 1fa8B1 ASP 80 H -0.05 0.21 0.11 -0.55 8.40 8.13 1fa8B1 ASP 80 HA -0.04 0.12 0.60 -0.75 4.63 4.56 1fa8B1 ASP 80 HB2 -0.03 -0.01 0.12 -0.04 2.71 2.74 1fa8B1 ASP 80 HB3 -0.03 0.04 0.05 -0.04 2.70 2.72 1fa8B1 ASN 81 H -0.03 0.13 -0.08 -0.55 8.53 8.00 1fa8B1 ASN 81 HA -0.02 0.21 0.82 -0.75 4.76 5.01 1fa8B1 ASN 81 HB2 -0.02 0.15 -0.17 -0.04 2.88 2.80 1fa8B1 ASN 81 HB3 -0.02 -0.01 0.10 -0.04 2.79 2.82 1fa8B1 ASN 81 HD21 -0.01 0.03 -0.00 -0.04 7.03 7.00 1fa8B1 ASN 81 HD22 -0.01 0.10 -0.01 -0.04 7.74 7.77 1fa8B1 ALA 82 H -0.02 0.27 -0.04 -0.55 8.40 8.06 1fa8B1 ALA 82 HA -0.03 0.10 0.32 -0.75 4.34 3.98 1fa8B1 ALA 82 HB3 -0.03 0.04 -0.12 -0.04 1.41 1.27 1fa8B1 ALA 83 H -0.01 0.14 -0.12 -0.55 8.40 7.86 1fa8B1 ALA 83 HA -0.00 0.08 0.41 -0.75 4.34 4.07 1fa8B1 ALA 83 HB3 -0.00 0.04 0.04 -0.04 1.41 1.44 1fa8B1 GLU 84 H -0.01 0.06 -0.31 -0.55 8.60 7.80 1fa8B1 GLU 84 HA -0.01 0.09 0.38 -0.75 4.29 4.00 1fa8B1 GLU 84 HB2 -0.01 -0.00 0.05 -0.04 2.09 2.09 1fa8B1 GLU 84 HB3 -0.01 0.04 0.07 -0.04 1.99 2.04 1fa8B1 GLU 84 HG2 -0.02 0.04 -0.31 -0.04 2.34 2.01 1fa8B1 GLU 84 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.30 1fa8B1 ALA 85 H -0.02 0.44 -0.13 -0.55 8.40 8.15 1fa8B1 ALA 85 HA -0.03 0.09 0.38 -0.75 4.34 4.03 1fa8B1 ALA 85 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 1fa8B1 CYS 86 H -0.01 0.62 -0.22 -0.55 8.50 8.35 1fa8B1 CYS 86 HA 0.02 -0.02 0.30 -0.75 4.58 4.13 1fa8B1 CYS 86 HB2 0.00 0.17 0.18 -0.04 2.97 3.29 1fa8B1 CYS 86 HB3 0.02 -0.04 -0.04 -0.04 2.97 2.86 1fa8B1 GLU 87 H 0.00 0.44 -0.25 -0.55 8.60 8.25 1fa8B1 GLU 87 HA 0.01 -0.00 0.40 -0.75 4.29 3.95 1fa8B1 GLU 87 HB2 -0.00 0.12 0.17 -0.04 2.09 2.33 1fa8B1 GLU 87 HB3 0.00 -0.03 -0.00 -0.04 1.99 1.92 1fa8B1 GLU 87 HG2 0.00 0.22 0.08 -0.04 2.34 2.60 1fa8B1 GLU 87 HG3 0.00 -0.05 -0.00 -0.04 2.34 2.25 1fa8B1 LYS 88 H -0.01 0.56 -0.09 -0.55 8.42 8.33 1fa8B1 LYS 88 HA -0.01 0.01 0.38 -0.75 4.32 3.95 1fa8B1 LYS 88 HB2 -0.02 -0.01 0.10 -0.04 1.87 1.89 1fa8B1 LYS 88 HB3 -0.04 0.08 0.14 -0.04 1.79 1.93 1fa8B1 LYS 88 HG2 -0.06 -0.01 -0.08 -0.04 1.46 1.27 1fa8B1 LYS 88 HG3 -0.03 -0.06 0.04 -0.04 1.46 1.37 1fa8B1 LYS 88 HD2 -0.03 -0.10 0.00 -0.04 1.69 1.52 1fa8B1 LYS 88 HD3 -0.06 0.22 0.08 -0.04 1.68 1.87 1fa8B1 LYS 88 HE2 -0.05 0.07 0.10 -0.04 2.99 3.07 1fa8B1 LYS 88 HE3 -0.03 -0.10 0.03 -0.04 2.99 2.85 1fa8B1 ILE 89 H 0.00 0.72 -0.14 -0.55 8.25 8.28 1fa8B1 ILE 89 HA 0.06 0.04 0.34 -0.75 4.18 3.86 1fa8B1 ILE 89 HB 0.06 0.09 0.05 -0.04 1.89 2.05 1fa8B1 ILE 89 HG12 -0.09 -0.05 -0.13 -0.04 1.49 1.18 1fa8B1 ILE 89 HG13 -0.07 0.07 -0.06 -0.04 1.21 1.12 1fa8B1 ILE 89 HG23 0.27 -0.04 -0.25 -0.04 0.93 0.87 1fa8B1 ILE 89 HD13 0.02 -0.04 -0.28 -0.04 0.88 0.54 1fa8B1 ARG 90 H 0.04 0.65 -0.15 -0.55 8.46 8.45 1fa8B1 ARG 90 HA 0.06 0.02 0.17 -0.75 4.34 3.84 1fa8B1 ARG 90 HB2 0.03 -0.04 0.08 -0.04 1.90 1.92 1fa8B1 ARG 90 HB3 0.04 -0.07 0.07 -0.04 1.80 1.79 1fa8B1 ARG 90 HG2 0.02 0.27 0.18 -0.04 1.67 2.11 1fa8B1 ARG 90 HG3 0.02 -0.02 -0.13 -0.04 1.67 1.50 1fa8B1 ARG 90 HD2 0.02 -0.04 -0.15 -0.04 3.22 3.00 1fa8B1 ARG 90 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 1fa8B1 GLN 91 H 0.03 0.38 -0.52 -0.55 8.47 7.81 1fa8B1 GLN 91 HA 0.03 0.11 0.78 -0.75 4.36 4.53 1fa8B1 GLN 91 HB2 0.01 0.10 0.05 -0.04 2.15 2.28 1fa8B1 GLN 91 HB3 0.02 -0.08 0.17 -0.04 2.02 2.09 1fa8B1 GLN 91 HG2 0.01 -0.05 -0.04 -0.04 2.40 2.29 1fa8B1 GLN 91 HG3 0.02 0.13 -0.01 -0.04 2.39 2.48 1fa8B1 GLN 91 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.88 1fa8B1 GLN 91 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.63 1fa8B1 ASN 92 H 0.08 0.40 -0.37 -0.55 8.53 8.09 1fa8B1 ASN 92 HA 0.05 0.16 0.83 -0.75 4.76 5.05 1fa8B1 ASN 92 HB2 0.03 0.12 0.08 -0.04 2.88 3.07 1fa8B1 ASN 92 HB3 0.04 -0.11 0.17 -0.04 2.79 2.86 1fa8B1 ASN 92 HD21 0.00 -0.10 -0.09 -0.04 7.03 6.81 1fa8B1 ASN 92 HD22 -0.00 0.47 -0.02 -0.04 7.74 8.14 1fa8B1 GLY 93 H 0.06 0.21 -0.07 -0.55 8.43 8.08 1fa8B1 GLY 93 HA2 0.03 -0.01 0.32 -0.51 4.01 3.84 1fa8B1 GLY 93 HA3 0.08 0.08 0.66 -0.51 4.01 4.32 1fa8B1 GLY 94 H 0.15 0.29 -0.16 -0.55 8.43 8.16 1fa8B1 GLY 94 HA2 -0.15 0.17 0.66 -0.51 4.01 4.18 1fa8B1 GLY 94 HA3 0.15 -0.04 0.24 -0.51 4.01 3.84 1fa8B1 ASN 95 H 0.04 0.34 0.20 -0.55 8.53 8.56 1fa8B1 ASN 95 HA 0.03 0.11 0.63 -0.75 4.76 4.77 1fa8B1 ASN 95 HB2 0.00 0.15 -0.20 -0.04 2.88 2.79 1fa8B1 ASN 95 HB3 0.01 -0.05 -0.04 -0.04 2.79 2.67 1fa8B1 ASN 95 HD21 0.02 0.02 -0.17 -0.04 7.03 6.86 1fa8B1 ASN 95 HD22 0.02 -0.03 -0.16 -0.04 7.74 7.52 1fa8B1 VAL 96 H 0.04 0.22 0.11 -0.55 8.24 8.06 1fa8B1 VAL 96 HA 0.06 0.11 0.96 -0.75 4.13 4.52 1fa8B1 VAL 96 HB 0.04 0.01 0.13 -0.04 2.12 2.26 1fa8B1 VAL 96 HG13 0.04 0.00 -0.22 -0.04 0.97 0.76 1fa8B1 VAL 96 HG23 0.04 -0.01 -0.05 -0.04 0.95 0.89 1fa8B1 THR 97 H 0.09 0.44 0.31 -0.55 8.28 8.57 1fa8B1 THR 97 HA 0.04 0.18 0.86 -0.75 4.39 4.71 1fa8B1 THR 97 HB 0.02 -0.01 0.00 -0.04 4.32 4.29 1fa8B1 THR 97 HG23 0.04 0.01 -0.22 -0.04 1.22 1.01 1fa8B1 ARG 98 H 0.12 0.54 0.23 -0.55 8.46 8.80 1fa8B1 ARG 98 HA 0.06 0.16 0.86 -0.75 4.34 4.67 1fa8B1 ARG 98 HB2 0.10 0.08 0.01 -0.04 1.90 2.05 1fa8B1 ARG 98 HB3 0.33 -0.11 0.15 -0.04 1.80 2.13 1fa8B1 ARG 98 HG2 0.42 -0.04 -0.10 -0.04 1.67 1.90 1fa8B1 ARG 98 HG3 0.15 0.02 -0.17 -0.04 1.67 1.63 1fa8B1 ARG 98 HD2 0.07 0.15 -0.08 -0.04 3.22 3.32 1fa8B1 ARG 98 HD3 0.08 -0.04 0.01 -0.04 3.22 3.23 1fa8B1 GLU 99 H 0.04 0.15 0.03 -0.55 8.60 8.27 1fa8B1 GLU 99 HA 0.03 -0.01 0.41 -0.75 4.29 3.97 1fa8B1 GLU 99 HB2 0.02 0.04 0.02 -0.04 2.09 2.13 1fa8B1 GLU 99 HB3 0.02 0.01 0.07 -0.04 1.99 2.05 1fa8B1 GLU 99 HG2 0.03 -0.00 -0.01 -0.04 2.34 2.31 1fa8B1 GLU 99 HG3 0.02 0.02 0.01 -0.04 2.34 2.35 1fa8B1 ALA 100 H 0.01 0.01 0.14 -0.55 8.40 8.02 1fa8B1 ALA 100 HA -0.00 0.35 0.48 -0.75 4.34 4.41 1fa8B1 ALA 100 HB3 -0.01 -0.04 -0.07 -0.04 1.41 1.25 1fa8B1 GLY 101 H 0.00 0.55 0.41 -0.55 8.43 8.85 1fa8B1 GLY 101 HA2 0.00 -0.02 0.41 -0.51 4.01 3.89 1fa8B1 GLY 101 HA3 0.01 0.11 0.39 -0.51 4.01 4.01 1fa8B1 PRO 102 HA 0.00 0.21 0.21 -0.51 4.44 4.35 1fa8B1 PRO 102 HB2 0.01 0.19 -0.21 -0.04 2.28 2.23 1fa8B1 PRO 102 HB3 0.00 0.04 -0.07 -0.04 2.02 1.95 1fa8B1 PRO 102 HG2 0.01 0.01 -0.00 -0.04 2.03 2.01 1fa8B1 PRO 102 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 1fa8B1 PRO 102 HD2 0.01 0.11 0.16 -0.04 3.68 3.91 1fa8B1 PRO 102 HD3 0.00 0.08 0.20 -0.04 3.65 3.89 1fa8B1 VAL 103 H 0.01 0.31 0.07 -0.55 8.24 8.08 1fa8B1 VAL 103 HA 0.03 0.09 0.59 -0.75 4.13 4.09 1fa8B1 VAL 103 HB 0.03 0.02 0.05 -0.04 2.12 2.18 1fa8B1 VAL 103 HG13 0.01 0.03 0.02 -0.04 0.97 0.98 1fa8B1 VAL 103 HG23 0.03 0.06 -0.10 -0.04 0.95 0.90 1fa8B1 LYS 104 H 0.02 0.12 0.13 -0.55 8.42 8.14 1fa8B1 LYS 104 HA 0.01 0.03 0.39 -0.75 4.32 4.00 1fa8B1 LYS 104 HB2 0.02 -0.01 0.11 -0.04 1.87 1.95 1fa8B1 LYS 104 HB3 0.01 0.01 0.04 -0.04 1.79 1.80 1fa8B1 LYS 104 HG2 0.01 0.03 0.06 -0.04 1.46 1.52 1fa8B1 LYS 104 HG3 0.02 0.02 0.10 -0.04 1.46 1.56 1fa8B1 LYS 104 HD2 0.01 -0.01 0.02 -0.04 1.69 1.68 1fa8B1 LYS 104 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1fa8B1 LYS 104 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1fa8B1 LYS 104 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1fa8B1 GLY 105 H 0.01 0.12 0.20 -0.55 8.43 8.22 1fa8B1 GLY 105 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 1fa8B1 GLY 105 HA3 0.01 0.06 0.45 -0.51 4.01 4.02 1fa8B1 GLY 106 H 0.01 0.60 -0.15 -0.55 8.43 8.34 1fa8B1 GLY 106 HA2 0.01 0.13 0.78 -0.51 4.01 4.41 1fa8B1 GLY 106 HA3 0.01 -0.05 0.27 -0.51 4.01 3.73 1fa8B1 THR 107 H 0.00 0.03 0.22 -0.55 8.28 7.98 1fa8B1 THR 107 HA 0.00 0.25 0.93 -0.75 4.39 4.82 1fa8B1 THR 107 HB -0.00 0.02 0.09 -0.04 4.32 4.38 1fa8B1 THR 107 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 1fa8B1 THR 108 H 0.00 -0.07 0.15 -0.55 8.28 7.81 1fa8B1 THR 108 HA -0.01 0.10 0.55 -0.75 4.39 4.27 1fa8B1 THR 108 HB -0.00 -0.03 0.11 -0.04 4.32 4.36 1fa8B1 THR 108 HG23 -0.02 0.05 -0.08 -0.04 1.22 1.13 1fa8B1 VAL 109 H -0.01 0.16 0.24 -0.55 8.24 8.08 1fa8B1 VAL 109 HA -0.01 0.16 0.43 -0.75 4.13 3.96 1fa8B1 VAL 109 HB -0.02 -0.07 0.17 -0.04 2.12 2.16 1fa8B1 VAL 109 HG13 -0.02 -0.03 -0.17 -0.04 0.97 0.71 1fa8B1 VAL 109 HG23 -0.01 0.04 -0.01 -0.04 0.95 0.94 1fa8B1 ILE 110 H -0.02 0.77 0.33 -0.55 8.25 8.78 1fa8B1 ILE 110 HA -0.09 0.25 1.07 -0.75 4.18 4.66 1fa8B1 ILE 110 HB -0.19 0.02 0.16 -0.04 1.89 1.84 1fa8B1 ILE 110 HG12 0.01 0.05 -0.04 -0.04 1.49 1.47 1fa8B1 ILE 110 HG13 0.00 0.05 -0.38 -0.04 1.21 0.83 1fa8B1 ILE 110 HG23 -0.04 -0.01 -0.29 -0.04 0.93 0.55 1fa8B1 ILE 110 HD13 0.07 -0.02 -0.10 -0.04 0.88 0.78 1fa8B1 ALA 111 H -0.23 0.52 0.40 -0.55 8.40 8.54 1fa8B1 ALA 111 HA -0.00 0.27 0.48 -0.75 4.34 4.34 1fa8B1 ALA 111 HB3 -0.03 -0.02 -0.05 -0.04 1.41 1.27 1fa8B1 PHE 112 H 0.13 0.53 0.35 -0.55 8.34 8.80 1fa8B1 PHE 112 HA -0.03 0.33 1.18 -0.75 4.62 5.34 1fa8B1 PHE 112 HB2 -0.02 -0.07 0.11 -0.04 3.15 3.13 1fa8B1 PHE 112 HB3 -0.02 0.06 0.01 -0.04 3.06 3.06 1fa8B1 PHE 112 HD2 -0.08 0.01 -0.15 -0.04 7.28 7.02 1fa8B1 PHE 112 HE2 -0.38 -0.01 -0.13 -0.04 7.38 6.83 1fa8B1 PHE 112 HZ -0.14 -0.01 -0.09 -0.04 7.32 7.03 1fa8B1 VAL 113 H 0.12 0.72 0.43 -0.55 8.24 8.97 1fa8B1 VAL 113 HA 0.10 0.03 1.10 -0.75 4.13 4.61 1fa8B1 VAL 113 HB 0.11 0.06 0.10 -0.04 2.12 2.35 1fa8B1 VAL 113 HG13 0.06 -0.03 -0.25 -0.04 0.97 0.71 1fa8B1 VAL 113 HG23 0.13 0.02 -0.25 -0.04 0.95 0.81 1fa8B1 GLU 114 H 0.07 0.57 0.40 -0.55 8.60 9.09 1fa8B1 GLU 114 HA 0.10 0.37 0.98 -0.75 4.29 4.99 1fa8B1 GLU 114 HB2 0.01 -0.04 0.03 -0.04 2.09 2.05 1fa8B1 GLU 114 HB3 0.01 -0.04 -0.10 -0.04 1.99 1.83 1fa8B1 GLU 114 HG2 0.07 0.14 -0.26 -0.04 2.34 2.25 1fa8B1 GLU 114 HG3 0.07 -0.11 -0.44 -0.04 2.34 1.82 1fa8B1 ASP 115 H 0.03 0.45 0.14 -0.55 8.40 8.47 1fa8B1 ASP 115 HA -0.96 0.19 0.59 -0.75 4.63 3.70 1fa8B1 ASP 115 HB2 -0.72 0.05 0.13 -0.04 2.71 2.14 1fa8B1 ASP 115 HB3 -0.07 0.07 0.02 -0.04 2.70 2.68 1fa8B1 PRO 116 HA -0.16 0.36 0.50 -0.51 4.44 4.62 1fa8B1 PRO 116 HB2 -0.05 -0.11 -0.03 -0.04 2.28 2.04 1fa8B1 PRO 116 HB3 -0.08 0.10 0.15 -0.04 2.02 2.14 1fa8B1 PRO 116 HG2 -0.10 -0.03 -0.03 -0.04 2.03 1.83 1fa8B1 PRO 116 HG3 -0.23 0.16 0.05 -0.04 2.03 1.97 1fa8B1 PRO 116 HD2 -0.53 0.00 0.18 -0.04 3.68 3.29 1fa8B1 PRO 116 HD3 -1.93 0.17 0.11 -0.04 3.65 1.97 1fa8B1 ASP 117 H -0.01 -0.00 -0.34 -0.55 8.40 7.50 1fa8B1 ASP 117 HA -0.02 0.26 0.83 -0.75 4.63 4.94 1fa8B1 ASP 117 HB2 0.16 -0.03 0.04 -0.04 2.71 2.83 1fa8B1 ASP 117 HB3 -0.08 0.07 0.16 -0.04 2.70 2.81 1fa8B1 GLY 118 H -0.06 0.49 -0.37 -0.55 8.43 7.96 1fa8B1 GLY 118 HA2 -0.03 0.08 0.22 -0.51 4.01 3.77 1fa8B1 GLY 118 HA3 -0.07 0.15 0.61 -0.51 4.01 4.19 1fa8B1 TYR 119 H 0.08 -0.10 -0.28 -0.55 8.29 7.44 1fa8B1 TYR 119 HA 0.16 0.14 0.41 -0.75 4.56 4.51 1fa8B1 TYR 119 HB2 0.12 -0.16 0.04 -0.04 3.06 3.02 1fa8B1 TYR 119 HB3 0.22 0.12 -0.10 -0.04 2.98 3.18 1fa8B1 TYR 119 HD2 0.09 -0.04 -0.05 -0.04 7.15 7.11 1fa8B1 TYR 119 HE2 -0.18 0.07 -0.04 -0.04 6.85 6.67 1fa8B1 LYS 120 H 0.34 0.20 0.22 -0.55 8.42 8.63 1fa8B1 LYS 120 HA 0.19 0.25 0.83 -0.75 4.32 4.83 1fa8B1 LYS 120 HB2 0.22 0.20 0.26 -0.04 1.87 2.51 1fa8B1 LYS 120 HB3 0.24 -0.05 0.04 -0.04 1.79 1.98 1fa8B1 LYS 120 HG2 0.13 0.03 0.08 -0.04 1.46 1.65 1fa8B1 LYS 120 HG3 0.08 0.04 0.06 -0.04 1.46 1.60 1fa8B1 LYS 120 HD2 0.11 -0.05 -0.04 -0.04 1.69 1.67 1fa8B1 LYS 120 HD3 0.10 0.03 -0.12 -0.04 1.68 1.65 1fa8B1 LYS 120 HE2 0.03 0.03 -0.04 -0.04 2.99 2.98 1fa8B1 LYS 120 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1fa8B1 ILE 121 H 0.19 0.75 0.42 -0.55 8.25 9.06 1fa8B1 ILE 121 HA 0.19 0.21 1.07 -0.75 4.18 4.90 1fa8B1 ILE 121 HB 0.15 -0.07 -0.06 -0.04 1.89 1.87 1fa8B1 ILE 121 HG12 0.27 0.03 -0.18 -0.04 1.49 1.57 1fa8B1 ILE 121 HG13 0.24 0.03 -0.49 -0.04 1.21 0.95 1fa8B1 ILE 121 HG23 0.13 0.01 -0.22 -0.04 0.93 0.80 1fa8B1 ILE 121 HD13 0.31 -0.02 -0.18 -0.04 0.88 0.96 1fa8B1 GLU 122 H -0.03 0.72 0.42 -0.55 8.60 9.17 1fa8B1 GLU 122 HA -0.63 0.29 1.22 -0.75 4.29 4.42 1fa8B1 GLU 122 HB2 -0.91 -0.01 -0.02 -0.04 2.09 1.11 1fa8B1 GLU 122 HB3 -0.34 -0.09 0.08 -0.04 1.99 1.60 1fa8B1 GLU 122 HG2 -0.47 0.01 -0.27 -0.04 2.34 1.57 1fa8B1 GLU 122 HG3 -1.56 0.10 0.05 -0.04 2.34 0.88 1fa8B1 LEU 123 H -0.31 0.66 0.33 -0.55 8.37 8.50 1fa8B1 LEU 123 HA -0.08 0.28 0.90 -0.75 4.35 4.70 1fa8B1 LEU 123 HB2 -0.09 -0.09 0.04 -0.04 1.64 1.45 1fa8B1 LEU 123 HB3 -0.05 -0.03 -0.10 -0.04 1.64 1.42 1fa8B1 LEU 123 HG -0.06 0.04 -0.22 -0.04 1.64 1.36 1fa8B1 LEU 123 HD13 -0.01 -0.01 -0.18 -0.04 0.93 0.69 1fa8B1 LEU 123 HD23 0.01 0.03 -0.30 -0.04 0.89 0.58 1fa8B1 ILE 124 H -0.07 0.73 0.29 -0.55 8.25 8.65 1fa8B1 ILE 124 HA -0.08 0.22 1.04 -0.75 4.18 4.60 1fa8B1 ILE 124 HB -0.04 -0.03 0.02 -0.04 1.89 1.80 1fa8B1 ILE 124 HG12 -0.11 0.06 -0.19 -0.04 1.49 1.21 1fa8B1 ILE 124 HG13 -0.11 -0.05 -0.44 -0.04 1.21 0.57 1fa8B1 ILE 124 HG23 -0.03 0.01 -0.13 -0.04 0.93 0.74 1fa8B1 ILE 124 HD13 -0.02 -0.00 -0.13 -0.04 0.88 0.68 1fa8B1 GLU 125 H -0.05 0.77 0.28 -0.55 8.60 9.06 1fa8B1 GLU 125 HA -0.04 0.13 0.56 -0.75 4.29 4.19 1fa8B1 GLU 125 HB2 -0.03 -0.01 0.10 -0.04 2.09 2.10 1fa8B1 GLU 125 HB3 -0.02 -0.05 0.13 -0.04 1.99 2.01 1fa8B1 GLU 125 HG2 -0.03 0.20 -0.02 -0.04 2.34 2.46 1fa8B1 GLU 125 HG3 -0.03 -0.21 -0.22 -0.04 2.34 1.84 1fa8B1 GLU 126 H -0.04 0.54 0.29 -0.55 8.60 8.85 1fa8B1 GLU 126 HA -0.03 0.07 0.18 -0.75 4.29 3.75 1fa8B1 GLU 126 HB2 -0.03 0.02 0.15 -0.04 2.09 2.19 1fa8B1 GLU 126 HB3 -0.03 0.01 0.10 -0.04 1.99 2.03 1fa8B1 GLU 126 HG2 -0.05 0.23 -0.09 -0.04 2.34 2.40 1fa8B1 GLU 126 HG3 -0.04 -0.04 -0.03 -0.04 2.34 2.19 1fa8B1 GLY 134 HA2 -0.00 -0.02 0.18 -0.51 4.01 3.66 1fa8B1 GLY 134 HA3 -0.00 -0.05 0.21 -0.51 4.01 3.66 1fa8B1 ASN 135 H -0.00 0.08 0.02 -0.55 8.53 8.07 1fa8B1 ASN 135 HA -0.00 0.10 0.24 -0.75 4.76 4.35 1fa8B1 ASN 135 HB2 -0.00 -0.01 0.06 -0.04 2.88 2.89 1fa8B1 ASN 135 HB3 -0.00 0.02 0.07 -0.04 2.79 2.84 1fa8B1 ASN 135 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 1fa8B1 ASN 135 HD22 -0.00 -0.01 0.00 -0.04 7.74 7.68