============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 2 0.900 -10.941 41.976 -4.882 -99.200 -91.000 TRP 3 1.040 -11.516 48.320 -0.064 -99.200 -91.000 TRP6 3 1.020 -13.729 48.504 0.733 -99.200 -91.000 TRP 15 1.040 -15.054 61.287 2.419 -99.200 -91.000 TRP6 15 1.020 -15.866 61.153 4.626 -99.200 -91.000 TYR 35 0.840 -26.455 51.342 20.418 -99.200 -91.000 TRP 37 1.040 -22.649 50.312 26.321 -99.200 -91.000 TRP6 37 1.020 -24.675 49.600 25.352 -99.200 -91.000 PHE 41 1.000 -15.523 53.135 26.944 -99.200 -91.000 PHE 42 1.000 -16.825 59.471 24.073 -99.200 -91.000 PHE 45 1.000 -15.770 64.337 24.756 -99.200 -91.000 HIS 63 0.900 -13.966 62.374 20.011 -99.200 -91.000 PHE 71 1.000 -15.656 55.817 10.002 -99.200 -91.000 PHE 85 1.000 -8.676 54.416 10.686 -99.200 -91.000 HIS 92 0.900 -10.096 54.506 19.635 -99.200 -91.000 HIS 97 0.900 -7.654 49.034 29.076 -99.200 -91.000 PHE 103 1.000 -13.186 49.808 18.568 -99.200 -91.000 HIS 117 0.900 -27.089 64.562 7.311 -99.200 -91.000 PHE 118 1.000 -25.033 61.862 1.587 -99.200 -91.000 PHE 122 1.000 -26.498 54.823 2.645 -99.200 -91.000 TRP 130 1.040 -20.704 54.467 2.186 -99.200 -91.000 TRP6 130 1.020 -19.098 55.850 3.233 -99.200 -91.000 HIS 139 0.900 -13.269 42.775 11.763 -99.200 -91.000 TYR 145 0.840 -8.825 44.817 21.085 -99.200 -91.000 HIS 146 0.900 -7.775 38.192 21.197 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fawB1 VAL 1 HA -0.17 -0.07 0.18 -0.75 4.13 3.32 1fawB1 VAL 1 HB -0.26 -0.00 0.03 -0.04 2.12 1.84 1fawB1 VAL 1 HG13 -0.43 -0.01 -0.14 -0.04 0.97 0.35 1fawB1 VAL 1 HG23 -0.63 0.01 -0.07 -0.04 0.95 0.23 1fawB1 HIS 2 H -0.19 0.12 0.07 -0.55 8.41 7.87 1fawB1 HIS 2 HA -0.11 0.16 0.77 -0.75 4.63 4.69 1fawB1 HIS 2 HB2 -0.10 0.05 0.01 -0.04 3.26 3.18 1fawB1 HIS 2 HB3 -0.15 -0.03 0.16 -0.04 3.20 3.13 1fawB1 HIS 2 HD2 -0.06 -0.04 -0.08 -0.04 6.97 6.74 1fawB1 HIS 2 HE1 -0.00 0.01 -0.06 -0.04 7.75 7.66 1fawB1 TRP 3 H -0.11 0.23 0.07 -0.55 7.97 7.61 1fawB1 TRP 3 HA -0.18 0.13 0.92 -0.75 4.62 4.73 1fawB1 TRP 3 HB2 -0.15 0.00 0.12 -0.04 3.23 3.16 1fawB1 TRP 3 HB3 -0.15 0.02 0.00 -0.04 3.23 3.06 1fawB1 TRP 3 HD1 -0.09 0.01 -0.23 -0.04 7.22 6.87 1fawB1 TRP 3 HE1 -0.10 0.22 -0.00 -0.04 10.20 10.27 1fawB1 TRP 3 HE3 -0.14 -0.09 0.01 -0.04 7.59 7.32 1fawB1 TRP 3 HZ2 -0.14 0.03 -0.06 -0.04 7.44 7.23 1fawB1 TRP 3 HZ3 -0.16 0.01 0.01 -0.04 7.13 6.95 1fawB1 TRP 3 HH2 -0.17 -0.04 -0.17 -0.04 7.19 6.77 1fawB1 SER 4 H -0.00 0.19 0.13 -0.55 8.46 8.22 1fawB1 SER 4 HA -0.10 0.11 0.37 -0.75 4.49 4.11 1fawB1 SER 4 HB2 0.02 0.12 0.13 -0.04 3.95 4.18 1fawB1 SER 4 HB3 0.04 0.06 0.16 -0.04 3.93 4.15 1fawB1 ALA 5 H -0.00 0.15 0.19 -0.55 8.40 8.20 1fawB1 ALA 5 HA -0.02 0.19 0.49 -0.75 4.34 4.26 1fawB1 ALA 5 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1fawB1 GLU 6 H 0.01 0.08 -0.03 -0.55 8.60 8.11 1fawB1 GLU 6 HA -0.01 0.13 0.42 -0.75 4.29 4.08 1fawB1 GLU 6 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 1fawB1 GLU 6 HB3 0.00 0.05 -0.03 -0.04 1.99 1.98 1fawB1 GLU 6 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 1fawB1 GLU 6 HG3 0.00 0.06 0.03 -0.04 2.34 2.39 1fawB1 GLU 7 H 0.03 0.03 -0.33 -0.55 8.60 7.77 1fawB1 GLU 7 HA -0.02 0.06 0.32 -0.75 4.29 3.89 1fawB1 GLU 7 HB2 0.23 0.13 0.02 -0.04 2.09 2.43 1fawB1 GLU 7 HB3 0.22 0.08 0.05 -0.04 1.99 2.30 1fawB1 GLU 7 HG2 0.07 0.01 0.02 -0.04 2.34 2.40 1fawB1 GLU 7 HG3 0.08 -0.17 0.03 -0.04 2.34 2.23 1fawB1 LYS 8 H -0.06 0.40 -0.27 -0.55 8.42 7.93 1fawB1 LYS 8 HA -0.38 0.04 0.34 -0.75 4.32 3.57 1fawB1 LYS 8 HB2 -0.10 0.09 0.13 -0.04 1.87 1.95 1fawB1 LYS 8 HB3 -0.17 0.01 0.02 -0.04 1.79 1.60 1fawB1 LYS 8 HG2 -0.36 -0.05 0.01 -0.04 1.46 1.02 1fawB1 LYS 8 HG3 -0.06 0.26 0.00 -0.04 1.46 1.62 1fawB1 LYS 8 HD2 -0.07 -0.01 0.01 -0.04 1.69 1.58 1fawB1 LYS 8 HD3 -0.15 -0.02 0.01 -0.04 1.68 1.48 1fawB1 LYS 8 HE2 -0.02 -0.07 -0.01 -0.04 2.99 2.85 1fawB1 LYS 8 HE3 0.03 0.22 0.00 -0.04 2.99 3.20 1fawB1 GLN 9 H -0.06 0.42 -0.20 -0.55 8.47 8.08 1fawB1 GLN 9 HA -0.04 0.01 0.39 -0.75 4.36 3.97 1fawB1 GLN 9 HB2 -0.02 0.02 0.14 -0.04 2.15 2.25 1fawB1 GLN 9 HB3 -0.02 0.07 0.19 -0.04 2.02 2.22 1fawB1 GLN 9 HG2 0.00 -0.01 -0.15 -0.04 2.40 2.20 1fawB1 GLN 9 HG3 -0.00 -0.01 0.04 -0.04 2.39 2.38 1fawB1 GLN 9 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 1fawB1 GLN 9 HE22 0.01 0.01 -0.07 -0.04 7.69 7.60 1fawB1 LEU 10 H -0.05 0.75 -0.07 -0.55 8.37 8.45 1fawB1 LEU 10 HA 0.03 -0.02 0.41 -0.75 4.35 4.02 1fawB1 LEU 10 HB2 -0.04 0.08 0.14 -0.04 1.64 1.77 1fawB1 LEU 10 HB3 0.02 -0.04 -0.03 -0.04 1.64 1.55 1fawB1 LEU 10 HG -0.00 0.03 -0.02 -0.04 1.64 1.61 1fawB1 LEU 10 HD13 -0.00 -0.04 -0.25 -0.04 0.93 0.60 1fawB1 LEU 10 HD23 0.02 -0.02 0.00 -0.04 0.89 0.86 1fawB1 ILE 11 H -0.21 0.73 -0.08 -0.55 8.25 8.14 1fawB1 ILE 11 HA -0.41 -0.00 0.43 -0.75 4.18 3.44 1fawB1 ILE 11 HB -0.51 0.05 0.15 -0.04 1.89 1.54 1fawB1 ILE 11 HG12 -1.21 -0.05 -0.13 -0.04 1.49 0.06 1fawB1 ILE 11 HG13 -0.50 0.06 -0.01 -0.04 1.21 0.73 1fawB1 ILE 11 HG23 -0.90 -0.01 -0.16 -0.04 0.93 -0.18 1fawB1 ILE 11 HD13 -0.87 -0.01 -0.10 -0.04 0.88 -0.14 1fawB1 THR 12 H -0.13 0.73 0.05 -0.55 8.28 8.38 1fawB1 THR 12 HA 0.09 0.03 0.39 -0.75 4.39 4.15 1fawB1 THR 12 HB -0.02 0.03 0.13 -0.04 4.32 4.42 1fawB1 THR 12 HG23 0.05 -0.02 -0.12 -0.04 1.22 1.09 1fawB1 GLY 13 H 0.05 0.63 -0.08 -0.55 8.43 8.48 1fawB1 GLY 13 HA2 0.07 -0.01 0.38 -0.51 4.01 3.94 1fawB1 GLY 13 HA3 0.06 0.03 0.34 -0.51 4.01 3.94 1fawB1 LEU 14 H 0.14 0.31 -0.04 -0.55 8.37 8.23 1fawB1 LEU 14 HA -0.08 -0.01 0.29 -0.75 4.35 3.79 1fawB1 LEU 14 HB2 0.17 0.09 0.15 -0.04 1.64 2.00 1fawB1 LEU 14 HB3 0.40 0.07 0.05 -0.04 1.64 2.12 1fawB1 LEU 14 HG -0.24 -0.03 -0.07 -0.04 1.64 1.26 1fawB1 LEU 14 HD13 -1.19 -0.01 -0.19 -0.04 0.93 -0.51 1fawB1 LEU 14 HD23 -0.52 -0.00 -0.06 -0.04 0.89 0.28 1fawB1 TRP 15 H 0.51 0.48 -0.34 -0.55 7.97 8.08 1fawB1 TRP 15 HA 0.14 -0.08 0.31 -0.75 4.62 4.23 1fawB1 TRP 15 HB2 0.34 0.06 0.10 -0.04 3.23 3.68 1fawB1 TRP 15 HB3 0.11 0.16 0.11 -0.04 3.23 3.57 1fawB1 TRP 15 HD1 0.06 0.04 -0.12 -0.04 7.22 7.16 1fawB1 TRP 15 HE1 0.07 -0.02 -0.02 -0.04 10.20 10.18 1fawB1 TRP 15 HE3 0.31 0.01 -0.03 -0.04 7.59 7.84 1fawB1 TRP 15 HZ2 0.10 -0.03 0.03 -0.04 7.44 7.50 1fawB1 TRP 15 HZ3 0.04 -0.04 -0.07 -0.04 7.13 7.02 1fawB1 TRP 15 HH2 0.12 0.12 -0.03 -0.04 7.19 7.35 1fawB1 GLY 16 H 0.14 0.67 -0.13 -0.55 8.43 8.56 1fawB1 GLY 16 HA2 -0.14 -0.01 0.47 -0.51 4.01 3.81 1fawB1 GLY 16 HA3 0.01 0.02 0.36 -0.51 4.01 3.89 1fawB1 LYS 17 H -0.01 0.63 -0.32 -0.55 8.42 8.17 1fawB1 LYS 17 HA 0.00 0.12 0.79 -0.75 4.32 4.48 1fawB1 LYS 17 HB2 0.31 0.11 0.07 -0.04 1.87 2.32 1fawB1 LYS 17 HB3 0.23 -0.07 0.15 -0.04 1.79 2.05 1fawB1 LYS 17 HG2 0.08 -0.05 -0.04 -0.04 1.46 1.42 1fawB1 LYS 17 HG3 0.06 -0.02 -0.24 -0.04 1.46 1.22 1fawB1 LYS 17 HD2 0.08 -0.05 -0.09 -0.04 1.69 1.59 1fawB1 LYS 17 HD3 0.09 0.04 -0.09 -0.04 1.68 1.68 1fawB1 LYS 17 HE2 0.15 -0.04 -0.03 -0.04 2.99 3.03 1fawB1 LYS 17 HE3 0.32 0.03 -0.00 -0.04 2.99 3.29 1fawB1 VAL 18 H -0.27 0.47 -0.26 -0.55 8.24 7.62 1fawB1 VAL 18 HA 0.05 0.07 0.60 -0.75 4.13 4.10 1fawB1 VAL 18 HB -0.98 0.17 0.13 -0.04 2.12 1.40 1fawB1 VAL 18 HG13 -0.27 -0.06 -0.35 -0.04 0.97 0.25 1fawB1 VAL 18 HG23 -0.07 0.03 -0.08 -0.04 0.95 0.79 1fawB1 ASN 19 H -0.12 0.19 0.09 -0.55 8.53 8.15 1fawB1 ASN 19 HA -0.12 0.17 0.61 -0.75 4.76 4.67 1fawB1 ASN 19 HB2 -0.07 0.17 0.12 -0.04 2.88 3.06 1fawB1 ASN 19 HB3 -0.09 -0.08 0.24 -0.04 2.79 2.82 1fawB1 ASN 19 HD21 -0.04 0.01 0.03 -0.04 7.03 7.00 1fawB1 ASN 19 HD22 -0.05 0.11 0.04 -0.04 7.74 7.80 1fawB1 VAL 20 H -0.18 0.43 0.06 -0.55 8.24 8.00 1fawB1 VAL 20 HA -0.08 0.04 0.18 -0.75 4.13 3.52 1fawB1 VAL 20 HB 0.04 0.04 -0.04 -0.04 2.12 2.12 1fawB1 VAL 20 HG13 -0.04 0.05 -0.02 -0.04 0.97 0.92 1fawB1 VAL 20 HG23 -0.04 -0.00 0.06 -0.04 0.95 0.94 1fawB1 ALA 21 H -0.04 0.09 -0.24 -0.55 8.40 7.67 1fawB1 ALA 21 HA -0.01 0.10 0.49 -0.75 4.34 4.16 1fawB1 ALA 21 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 1fawB1 ASP 22 H -0.05 0.10 -0.02 -0.55 8.40 7.89 1fawB1 ASP 22 HA -0.03 0.08 0.42 -0.75 4.63 4.35 1fawB1 ASP 22 HB2 -0.03 0.01 0.13 -0.04 2.71 2.79 1fawB1 ASP 22 HB3 0.03 0.05 0.01 -0.04 2.70 2.75 1fawB1 CYS 23 H -0.12 0.58 -0.16 -0.55 8.50 8.25 1fawB1 CYS 23 HA -0.26 0.08 0.46 -0.75 4.58 4.10 1fawB1 CYS 23 HB2 -0.16 0.10 -0.08 -0.04 2.97 2.78 1fawB1 CYS 23 HB3 -0.19 -0.01 -0.14 -0.04 2.97 2.59 1fawB1 GLY 24 H -0.05 0.55 -0.16 -0.55 8.43 8.23 1fawB1 GLY 24 HA2 0.00 -0.02 0.36 -0.51 4.01 3.84 1fawB1 GLY 24 HA3 0.01 0.20 0.05 -0.51 4.01 3.75 1fawB1 ALA 25 H -0.03 0.59 -0.23 -0.55 8.40 8.19 1fawB1 ALA 25 HA -0.00 0.03 0.41 -0.75 4.34 4.02 1fawB1 ALA 25 HB3 -0.02 0.04 0.11 -0.04 1.41 1.51 1fawB1 GLU 26 H -0.04 0.47 -0.21 -0.55 8.60 8.27 1fawB1 GLU 26 HA -0.03 0.02 0.37 -0.75 4.29 3.89 1fawB1 GLU 26 HB2 -0.02 0.10 0.15 -0.04 2.09 2.28 1fawB1 GLU 26 HB3 -0.08 0.04 0.14 -0.04 1.99 2.06 1fawB1 GLU 26 HG2 -0.03 -0.04 -0.15 -0.04 2.34 2.08 1fawB1 GLU 26 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 1fawB1 ALA 27 H -0.05 0.73 -0.13 -0.55 8.40 8.40 1fawB1 ALA 27 HA -0.04 0.01 0.37 -0.75 4.34 3.93 1fawB1 ALA 27 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 1fawB1 LEU 28 H -0.01 0.62 -0.08 -0.55 8.37 8.36 1fawB1 LEU 28 HA 0.01 0.00 0.47 -0.75 4.35 4.07 1fawB1 LEU 28 HB2 0.03 -0.00 0.13 -0.04 1.64 1.75 1fawB1 LEU 28 HB3 0.00 0.12 0.10 -0.04 1.64 1.83 1fawB1 LEU 28 HG -0.13 -0.05 -0.05 -0.04 1.64 1.36 1fawB1 LEU 28 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1fawB1 LEU 28 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 1fawB1 ALA 29 H -0.02 0.60 -0.20 -0.55 8.40 8.23 1fawB1 ALA 29 HA -0.04 0.02 0.36 -0.75 4.34 3.93 1fawB1 ALA 29 HB3 -0.02 0.02 0.01 -0.04 1.41 1.37 1fawB1 ARG 30 H -0.03 0.52 -0.28 -0.55 8.46 8.11 1fawB1 ARG 30 HA -0.06 0.00 0.42 -0.75 4.34 3.95 1fawB1 ARG 30 HB2 -0.03 0.15 0.15 -0.04 1.90 2.13 1fawB1 ARG 30 HB3 -0.06 -0.08 -0.02 -0.04 1.80 1.60 1fawB1 ARG 30 HG2 -0.05 -0.08 -0.00 -0.04 1.67 1.50 1fawB1 ARG 30 HG3 -0.04 0.16 0.06 -0.04 1.67 1.81 1fawB1 ARG 30 HD2 -0.04 0.01 -0.12 -0.04 3.22 3.03 1fawB1 ARG 30 HD3 -0.04 -0.05 -0.05 -0.04 3.22 3.05 1fawB1 LEU 31 H -0.02 0.49 -0.15 -0.55 8.37 8.15 1fawB1 LEU 31 HA 0.05 -0.02 0.33 -0.75 4.35 3.96 1fawB1 LEU 31 HB2 0.06 0.02 0.12 -0.04 1.64 1.80 1fawB1 LEU 31 HB3 0.00 0.16 0.17 -0.04 1.64 1.93 1fawB1 LEU 31 HG 0.03 0.02 -0.27 -0.04 1.64 1.38 1fawB1 LEU 31 HD13 0.13 -0.03 -0.05 -0.04 0.93 0.95 1fawB1 LEU 31 HD23 0.11 -0.00 -0.03 -0.04 0.89 0.93 1fawB1 LEU 32 H -0.05 0.50 -0.22 -0.55 8.37 8.05 1fawB1 LEU 32 HA -0.05 -0.01 0.21 -0.75 4.35 3.74 1fawB1 LEU 32 HB2 -0.06 0.16 0.08 -0.04 1.64 1.78 1fawB1 LEU 32 HB3 -0.03 -0.00 -0.13 -0.04 1.64 1.43 1fawB1 LEU 32 HG 0.01 -0.06 -0.06 -0.04 1.64 1.49 1fawB1 LEU 32 HD13 -0.13 0.01 -0.15 -0.04 0.93 0.62 1fawB1 LEU 32 HD23 -0.11 0.00 -0.06 -0.04 0.89 0.68 1fawB1 ILE 33 H -0.08 0.36 -0.36 -0.55 8.25 7.62 1fawB1 ILE 33 HA -0.06 0.07 0.54 -0.75 4.18 3.97 1fawB1 ILE 33 HB -0.08 0.03 0.10 -0.04 1.89 1.90 1fawB1 ILE 33 HG12 -0.03 -0.12 -0.02 -0.04 1.49 1.28 1fawB1 ILE 33 HG13 -0.04 0.34 0.08 -0.04 1.21 1.55 1fawB1 ILE 33 HG23 -0.05 -0.03 -0.04 -0.04 0.93 0.76 1fawB1 ILE 33 HD13 -0.03 -0.05 -0.07 -0.04 0.88 0.69 1fawB1 VAL 34 H -0.21 0.77 0.01 -0.55 8.24 8.26 1fawB1 VAL 34 HA -0.24 0.07 0.65 -0.75 4.13 3.85 1fawB1 VAL 34 HB -0.73 0.03 0.04 -0.04 2.12 1.42 1fawB1 VAL 34 HG13 -0.62 -0.03 -0.02 -0.04 0.97 0.26 1fawB1 VAL 34 HG23 -0.19 0.02 0.01 -0.04 0.95 0.75 1fawB1 TYR 35 H -0.31 0.62 -0.12 -0.55 8.29 7.92 1fawB1 TYR 35 HA -0.64 0.11 0.77 -0.75 4.56 4.05 1fawB1 TYR 35 HB2 -0.58 0.09 0.19 -0.04 3.06 2.73 1fawB1 TYR 35 HB3 -1.72 -0.10 0.11 -0.04 2.98 1.23 1fawB1 TYR 35 HD2 -0.12 0.02 -0.01 -0.04 7.15 7.01 1fawB1 TYR 35 HE2 0.06 0.00 -0.05 -0.04 6.85 6.82 1fawB1 PRO 36 HA -0.06 0.31 0.46 -0.51 4.44 4.65 1fawB1 PRO 36 HB2 0.09 -0.03 -0.00 -0.04 2.28 2.29 1fawB1 PRO 36 HB3 0.02 0.13 0.10 -0.04 2.02 2.23 1fawB1 PRO 36 HG2 0.26 -0.10 0.04 -0.04 2.03 2.19 1fawB1 PRO 36 HG3 0.11 0.06 0.03 -0.04 2.03 2.19 1fawB1 PRO 36 HD2 -0.02 0.10 0.09 -0.04 3.68 3.81 1fawB1 PRO 36 HD3 -0.07 0.31 -0.33 -0.04 3.65 3.52 1fawB1 TRP 37 H 0.14 0.15 -0.26 -0.55 7.97 7.45 1fawB1 TRP 37 HA 0.08 0.07 0.38 -0.75 4.62 4.40 1fawB1 TRP 37 HB2 0.08 0.01 0.11 -0.04 3.23 3.39 1fawB1 TRP 37 HB3 0.07 0.01 0.08 -0.04 3.23 3.36 1fawB1 TRP 37 HD1 0.18 -0.01 -0.27 -0.04 7.22 7.09 1fawB1 TRP 37 HE1 0.03 -0.04 -0.07 -0.04 10.20 10.08 1fawB1 TRP 37 HE3 0.10 -0.01 -0.00 -0.04 7.59 7.65 1fawB1 TRP 37 HZ2 -0.15 -0.02 -0.03 -0.04 7.44 7.20 1fawB1 TRP 37 HZ3 0.17 0.05 0.04 -0.04 7.13 7.35 1fawB1 TRP 37 HH2 0.05 0.01 0.00 -0.04 7.19 7.22 1fawB1 THR 38 H -0.39 0.58 -0.41 -0.55 8.28 7.51 1fawB1 THR 38 HA 0.34 0.04 0.47 -0.75 4.39 4.49 1fawB1 THR 38 HB 0.17 -0.07 0.01 -0.04 4.32 4.39 1fawB1 THR 38 HG23 -0.31 -0.01 0.00 -0.04 1.22 0.86 1fawB1 GLN 39 H 0.09 0.70 -0.19 -0.55 8.47 8.53 1fawB1 GLN 39 HA 0.23 0.01 0.32 -0.75 4.36 4.16 1fawB1 GLN 39 HB2 0.09 0.18 0.13 -0.04 2.15 2.51 1fawB1 GLN 39 HB3 0.09 -0.07 -0.03 -0.04 2.02 1.97 1fawB1 GLN 39 HG2 0.06 -0.08 0.02 -0.04 2.40 2.36 1fawB1 GLN 39 HG3 0.04 0.03 0.11 -0.04 2.39 2.52 1fawB1 GLN 39 HE21 0.02 -0.07 0.04 -0.04 6.97 6.91 1fawB1 GLN 39 HE22 -0.01 0.43 0.12 -0.04 7.69 8.19 1fawB1 ARG 40 H 0.16 0.31 -0.56 -0.55 8.46 7.82 1fawB1 ARG 40 HA -0.01 0.00 0.32 -0.75 4.34 3.90 1fawB1 ARG 40 HB2 0.05 0.09 0.15 -0.04 1.90 2.15 1fawB1 ARG 40 HB3 -0.26 0.03 0.05 -0.04 1.80 1.59 1fawB1 ARG 40 HG2 -0.24 -0.01 -0.02 -0.04 1.67 1.36 1fawB1 ARG 40 HG3 -0.07 -0.05 0.06 -0.04 1.67 1.56 1fawB1 ARG 40 HD2 -0.08 -0.05 0.02 -0.04 3.22 3.07 1fawB1 ARG 40 HD3 -0.09 0.05 0.05 -0.04 3.22 3.19 1fawB1 PHE 41 H 0.31 0.36 -0.24 -0.55 8.34 8.22 1fawB1 PHE 41 HA -0.19 0.12 0.54 -0.75 4.62 4.34 1fawB1 PHE 41 HB2 -0.58 0.07 0.02 -0.04 3.15 2.61 1fawB1 PHE 41 HB3 -0.48 -0.03 0.11 -0.04 3.06 2.63 1fawB1 PHE 41 HD2 -0.03 0.08 0.05 -0.04 7.28 7.34 1fawB1 PHE 41 HE2 0.11 0.11 -0.17 -0.04 7.38 7.39 1fawB1 PHE 41 HZ 0.07 -0.03 0.03 -0.04 7.32 7.34 1fawB1 PHE 42 H 0.07 0.53 -0.49 -0.55 8.34 7.89 1fawB1 PHE 42 HA -0.39 0.18 0.95 -0.75 4.62 4.61 1fawB1 PHE 42 HB2 -0.16 0.09 0.05 -0.04 3.15 3.09 1fawB1 PHE 42 HB3 -0.77 -0.10 0.11 -0.04 3.06 2.27 1fawB1 PHE 42 HD2 -0.91 0.07 -0.08 -0.04 7.28 6.32 1fawB1 PHE 42 HE2 -0.16 -0.02 -0.08 -0.04 7.38 7.08 1fawB1 PHE 42 HZ 0.12 -0.03 -0.08 -0.04 7.32 7.29 1fawB1 SER 43 H -0.05 0.32 -0.19 -0.55 8.46 8.00 1fawB1 SER 43 HA 0.06 0.10 0.40 -0.75 4.49 4.30 1fawB1 SER 43 HB2 0.02 -0.04 0.06 -0.04 3.95 3.95 1fawB1 SER 43 HB3 -0.00 0.11 0.12 -0.04 3.93 4.11 1fawB1 SER 44 H 0.01 0.15 -0.30 -0.55 8.46 7.78 1fawB1 SER 44 HA 0.10 0.07 0.38 -0.75 4.49 4.29 1fawB1 SER 44 HB2 0.12 -0.01 0.10 -0.04 3.95 4.12 1fawB1 SER 44 HB3 0.05 0.01 0.05 -0.04 3.93 4.01 1fawB1 PHE 45 H 0.27 0.51 -0.75 -0.55 8.34 7.81 1fawB1 PHE 45 HA 0.05 0.09 0.64 -0.75 4.62 4.65 1fawB1 PHE 45 HB2 0.12 0.37 0.00 -0.04 3.15 3.60 1fawB1 PHE 45 HB3 0.05 -0.12 -0.05 -0.04 3.06 2.90 1fawB1 PHE 45 HD2 0.02 -0.03 -0.37 -0.04 7.28 6.86 1fawB1 PHE 45 HE2 -0.04 -0.01 -0.09 -0.04 7.38 7.19 1fawB1 PHE 45 HZ -0.35 -0.02 -0.05 -0.04 7.32 6.86 1fawB1 GLY 46 H 0.16 0.43 -0.18 -0.55 8.43 8.29 1fawB1 GLY 46 HA2 0.08 0.02 0.28 -0.51 4.01 3.88 1fawB1 GLY 46 HA3 0.08 0.06 0.69 -0.51 4.01 4.33 1fawB1 ASN 47 H 0.05 0.15 0.17 -0.55 8.53 8.35 1fawB1 ASN 47 HA 0.05 0.07 0.66 -0.75 4.76 4.78 1fawB1 ASN 47 HB2 0.03 0.03 0.10 -0.04 2.88 3.00 1fawB1 ASN 47 HB3 0.03 0.05 0.19 -0.04 2.79 3.02 1fawB1 ASN 47 HD21 0.02 -0.08 -0.03 -0.04 7.03 6.90 1fawB1 ASN 47 HD22 0.02 0.08 0.00 -0.04 7.74 7.80 1fawB1 LEU 48 H 0.05 0.21 0.15 -0.55 8.37 8.24 1fawB1 LEU 48 HA 0.04 0.14 0.61 -0.75 4.35 4.38 1fawB1 LEU 48 HB2 0.06 0.04 -0.01 -0.04 1.64 1.69 1fawB1 LEU 48 HB3 0.05 0.01 0.08 -0.04 1.64 1.74 1fawB1 LEU 48 HG 0.12 0.03 -0.58 -0.04 1.64 1.17 1fawB1 LEU 48 HD13 0.12 0.01 -0.11 -0.04 0.93 0.91 1fawB1 LEU 48 HD23 0.09 0.03 -0.10 -0.04 0.89 0.87 1fawB1 SER 49 H 0.03 0.02 -0.04 -0.55 8.46 7.93 1fawB1 SER 49 HA 0.03 0.12 0.40 -0.75 4.49 4.28 1fawB1 SER 49 HB2 0.02 0.05 0.01 -0.04 3.95 3.98 1fawB1 SER 49 HB3 0.02 0.02 0.11 -0.04 3.93 4.04 1fawB1 SER 50 H 0.01 0.00 -0.06 -0.55 8.46 7.87 1fawB1 SER 50 HA 0.01 0.38 0.95 -0.75 4.49 5.07 1fawB1 SER 50 HB2 0.00 0.07 0.14 -0.04 3.95 4.12 1fawB1 SER 50 HB3 0.01 0.06 -0.05 -0.04 3.93 3.91 1fawB1 PRO 51 HA -0.01 0.16 0.46 -0.51 4.44 4.54 1fawB1 PRO 51 HB2 -0.02 0.05 -0.00 -0.04 2.28 2.27 1fawB1 PRO 51 HB3 -0.02 0.13 0.11 -0.04 2.02 2.20 1fawB1 PRO 51 HG2 -0.01 -0.07 0.12 -0.04 2.03 2.03 1fawB1 PRO 51 HG3 -0.01 0.12 0.09 -0.04 2.03 2.19 1fawB1 PRO 51 HD2 -0.00 0.08 0.26 -0.04 3.68 3.97 1fawB1 PRO 51 HD3 -0.00 0.26 0.18 -0.04 3.65 4.04 1fawB1 THR 52 H -0.00 0.15 -0.16 -0.55 8.28 7.71 1fawB1 THR 52 HA -0.01 0.13 0.36 -0.75 4.39 4.12 1fawB1 THR 52 HB -0.00 -0.01 -0.04 -0.04 4.32 4.23 1fawB1 THR 52 HG23 -0.01 0.02 -0.00 -0.04 1.22 1.19 1fawB1 ALA 53 H 0.00 0.07 -0.46 -0.55 8.40 7.47 1fawB1 ALA 53 HA 0.01 0.09 0.47 -0.75 4.34 4.16 1fawB1 ALA 53 HB3 0.01 0.02 -0.02 -0.04 1.41 1.39 1fawB1 ILE 54 H 0.01 0.42 -0.11 -0.55 8.25 8.02 1fawB1 ILE 54 HA 0.02 0.09 0.47 -0.75 4.18 4.01 1fawB1 ILE 54 HB -0.01 0.08 0.11 -0.04 1.89 2.03 1fawB1 ILE 54 HG12 0.02 -0.06 0.02 -0.04 1.49 1.43 1fawB1 ILE 54 HG13 0.01 0.18 -0.06 -0.04 1.21 1.30 1fawB1 ILE 54 HG23 -0.01 -0.00 -0.05 -0.04 0.93 0.83 1fawB1 ILE 54 HD13 -0.00 0.02 -0.17 -0.04 0.88 0.68 1fawB1 LEU 55 H -0.01 0.46 -0.24 -0.55 8.37 8.03 1fawB1 LEU 55 HA -0.01 0.03 0.38 -0.75 4.35 4.00 1fawB1 LEU 55 HB2 -0.01 0.10 0.14 -0.04 1.64 1.83 1fawB1 LEU 55 HB3 -0.01 0.00 -0.09 -0.04 1.64 1.50 1fawB1 LEU 55 HG -0.02 -0.05 -0.03 -0.04 1.64 1.51 1fawB1 LEU 55 HD13 -0.02 -0.00 -0.00 -0.04 0.93 0.87 1fawB1 LEU 55 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.73 1fawB1 GLY 56 H -0.00 0.20 -0.39 -0.55 8.43 7.69 1fawB1 GLY 56 HA2 -0.01 0.10 0.63 -0.51 4.01 4.22 1fawB1 GLY 56 HA3 -0.01 -0.03 0.28 -0.51 4.01 3.74 1fawB1 ASN 57 H 0.00 0.42 -0.11 -0.55 8.53 8.29 1fawB1 ASN 57 HA -0.01 0.03 0.46 -0.75 4.76 4.49 1fawB1 ASN 57 HB2 0.02 0.27 0.23 -0.04 2.88 3.37 1fawB1 ASN 57 HB3 0.02 -0.01 0.21 -0.04 2.79 2.96 1fawB1 ASN 57 HD21 0.08 0.58 0.07 -0.04 7.03 7.72 1fawB1 ASN 57 HD22 0.06 0.28 0.01 -0.04 7.74 8.05 1fawB1 PRO 58 HA -0.04 0.09 0.49 -0.51 4.44 4.47 1fawB1 PRO 58 HB2 -0.05 0.00 0.09 -0.04 2.28 2.28 1fawB1 PRO 58 HB3 -0.03 0.02 0.13 -0.04 2.02 2.09 1fawB1 PRO 58 HG2 -0.02 0.01 0.13 -0.04 2.03 2.10 1fawB1 PRO 58 HG3 -0.02 0.11 0.17 -0.04 2.03 2.25 1fawB1 PRO 58 HD2 -0.03 0.06 0.27 -0.04 3.68 3.94 1fawB1 PRO 58 HD3 -0.02 0.21 0.27 -0.04 3.65 4.07 1fawB1 MET 59 H -0.14 0.20 -0.17 -0.55 8.47 7.81 1fawB1 MET 59 HA -0.23 0.09 0.57 -0.75 4.52 4.20 1fawB1 MET 59 HB2 -0.56 0.11 0.05 -0.04 2.15 1.70 1fawB1 MET 59 HB3 -1.00 0.01 0.04 -0.04 2.03 1.05 1fawB1 MET 59 HG2 -0.19 -0.02 -0.02 -0.04 2.63 2.36 1fawB1 MET 59 HG3 -0.15 -0.03 0.05 -0.04 2.56 2.38 1fawB1 MET 59 HE3 -0.11 -0.01 -0.01 -0.04 2.10 1.93 1fawB1 VAL 60 H -0.10 0.28 -0.24 -0.55 8.24 7.63 1fawB1 VAL 60 HA 0.13 0.07 0.47 -0.75 4.13 4.04 1fawB1 VAL 60 HB 0.00 0.26 0.14 -0.04 2.12 2.48 1fawB1 VAL 60 HG13 0.01 0.00 -0.17 -0.04 0.97 0.77 1fawB1 VAL 60 HG23 0.12 -0.01 0.02 -0.04 0.95 1.04 1fawB1 ARG 61 H -0.03 0.46 -0.10 -0.55 8.46 8.24 1fawB1 ARG 61 HA -0.00 0.00 0.42 -0.75 4.34 4.01 1fawB1 ARG 61 HB2 -0.02 0.09 0.11 -0.04 1.90 2.04 1fawB1 ARG 61 HB3 -0.01 -0.06 0.00 -0.04 1.80 1.69 1fawB1 ARG 61 HG2 -0.01 -0.05 0.01 -0.04 1.67 1.57 1fawB1 ARG 61 HG3 -0.02 0.22 -0.06 -0.04 1.67 1.77 1fawB1 ARG 61 HD2 -0.01 0.10 -0.00 -0.04 3.22 3.26 1fawB1 ARG 61 HD3 -0.02 0.01 -0.04 -0.04 3.22 3.13 1fawB1 ALA 62 H -0.04 0.47 -0.22 -0.55 8.40 8.06 1fawB1 ALA 62 HA 0.00 -0.01 0.34 -0.75 4.34 3.92 1fawB1 ALA 62 HB3 -0.05 0.02 0.12 -0.04 1.41 1.47 1fawB1 HIS 63 H 0.08 0.41 -0.49 -0.55 8.41 7.87 1fawB1 HIS 63 HA 0.10 0.03 0.59 -0.75 4.63 4.59 1fawB1 HIS 63 HB2 0.15 0.08 0.11 -0.04 3.26 3.55 1fawB1 HIS 63 HB3 0.21 0.07 0.15 -0.04 3.20 3.59 1fawB1 HIS 63 HD2 0.20 0.02 -0.10 -0.04 6.97 7.03 1fawB1 HIS 63 HE1 0.25 -0.00 -0.04 -0.04 7.75 7.91 1fawB1 GLY 64 H 0.08 0.83 -0.02 -0.55 8.43 8.77 1fawB1 GLY 64 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.83 1fawB1 GLY 64 HA3 0.01 0.14 -0.07 -0.51 4.01 3.59 1fawB1 LYS 65 H 0.01 0.56 -0.33 -0.55 8.42 8.10 1fawB1 LYS 65 HA 0.03 0.06 0.36 -0.75 4.32 4.02 1fawB1 LYS 65 HB2 0.01 0.00 0.08 -0.04 1.87 1.93 1fawB1 LYS 65 HB3 0.02 0.21 0.06 -0.04 1.79 2.03 1fawB1 LYS 65 HG2 0.04 -0.01 -0.30 -0.04 1.46 1.15 1fawB1 LYS 65 HG3 0.02 -0.13 -0.12 -0.04 1.46 1.18 1fawB1 LYS 65 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 1fawB1 LYS 65 HD3 0.02 0.10 -0.02 -0.04 1.68 1.74 1fawB1 LYS 65 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 1fawB1 LYS 65 HE3 0.03 0.00 -0.07 -0.04 2.99 2.91 1fawB1 LYS 66 H 0.00 0.34 -0.26 -0.55 8.42 7.96 1fawB1 LYS 66 HA 0.05 -0.01 0.41 -0.75 4.32 4.02 1fawB1 LYS 66 HB2 -0.03 0.14 0.16 -0.04 1.87 2.10 1fawB1 LYS 66 HB3 0.05 -0.05 0.04 -0.04 1.79 1.78 1fawB1 LYS 66 HG2 0.06 -0.07 0.04 -0.04 1.46 1.45 1fawB1 LYS 66 HG3 0.06 0.23 0.15 -0.04 1.46 1.86 1fawB1 LYS 66 HD2 0.22 0.01 0.02 -0.04 1.69 1.90 1fawB1 LYS 66 HD3 0.12 -0.04 0.01 -0.04 1.68 1.72 1fawB1 LYS 66 HE2 0.06 -0.04 -0.00 -0.04 2.99 2.96 1fawB1 LYS 66 HE3 0.07 0.08 -0.01 -0.04 2.99 3.08 1fawB1 VAL 67 H -0.09 0.57 -0.19 -0.55 8.24 7.98 1fawB1 VAL 67 HA 0.05 0.03 0.45 -0.75 4.13 3.90 1fawB1 VAL 67 HB 0.02 0.17 0.19 -0.04 2.12 2.46 1fawB1 VAL 67 HG13 0.22 -0.02 -0.14 -0.04 0.97 0.99 1fawB1 VAL 67 HG23 -0.18 0.03 -0.01 -0.04 0.95 0.75 1fawB1 LEU 68 H 0.13 0.56 -0.01 -0.55 8.37 8.50 1fawB1 LEU 68 HA 0.44 0.03 0.50 -0.75 4.35 4.56 1fawB1 LEU 68 HB2 0.13 0.17 0.20 -0.04 1.64 2.10 1fawB1 LEU 68 HB3 0.28 -0.04 -0.02 -0.04 1.64 1.82 1fawB1 LEU 68 HG 0.09 0.02 -0.02 -0.04 1.64 1.68 1fawB1 LEU 68 HD13 -0.00 -0.00 -0.17 -0.04 0.93 0.71 1fawB1 LEU 68 HD23 0.24 -0.01 -0.00 -0.04 0.89 1.08 1fawB1 THR 69 H 0.17 0.52 -0.24 -0.55 8.28 8.17 1fawB1 THR 69 HA 0.30 0.01 0.45 -0.75 4.39 4.40 1fawB1 THR 69 HB 0.09 0.16 0.11 -0.04 4.32 4.65 1fawB1 THR 69 HG23 0.10 -0.02 -0.03 -0.04 1.22 1.22 1fawB1 SER 70 H 0.14 0.39 -0.43 -0.55 8.46 8.02 1fawB1 SER 70 HA -0.03 0.01 0.42 -0.75 4.49 4.13 1fawB1 SER 70 HB2 0.02 0.07 0.15 -0.04 3.95 4.16 1fawB1 SER 70 HB3 0.08 0.35 0.21 -0.04 3.93 4.53 1fawB1 PHE 71 H 0.33 0.33 -0.18 -0.55 8.34 8.26 1fawB1 PHE 71 HA 0.04 0.02 0.40 -0.75 4.62 4.33 1fawB1 PHE 71 HB2 0.06 0.15 0.16 -0.04 3.15 3.48 1fawB1 PHE 71 HB3 -0.21 -0.03 -0.07 -0.04 3.06 2.71 1fawB1 PHE 71 HD2 0.04 0.05 -0.05 -0.04 7.28 7.29 1fawB1 PHE 71 HE2 0.04 -0.02 -0.10 -0.04 7.38 7.27 1fawB1 PHE 71 HZ 0.03 -0.00 -0.06 -0.04 7.32 7.25 1fawB1 GLY 72 H 0.12 0.38 -0.45 -0.55 8.43 7.94 1fawB1 GLY 72 HA2 -0.99 0.01 0.37 -0.51 4.01 2.89 1fawB1 GLY 72 HA3 0.21 0.10 0.29 -0.51 4.01 4.10 1fawB1 ASP 73 H -0.01 0.41 -0.24 -0.55 8.40 8.02 1fawB1 ASP 73 HA -0.04 0.00 0.35 -0.75 4.63 4.19 1fawB1 ASP 73 HB2 -0.15 0.24 0.11 -0.04 2.71 2.87 1fawB1 ASP 73 HB3 -0.13 -0.06 0.02 -0.04 2.70 2.49 1fawB1 ALA 74 H -0.00 0.35 -0.44 -0.55 8.40 7.76 1fawB1 ALA 74 HA 0.07 0.04 0.42 -0.75 4.34 4.11 1fawB1 ALA 74 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 1fawB1 VAL 75 H -0.31 0.46 -0.22 -0.55 8.24 7.63 1fawB1 VAL 75 HA -0.40 -0.01 0.38 -0.75 4.13 3.35 1fawB1 VAL 75 HB -0.78 0.15 0.11 -0.04 2.12 1.56 1fawB1 VAL 75 HG13 -0.32 -0.03 -0.07 -0.04 0.97 0.51 1fawB1 VAL 75 HG23 -0.79 0.05 -0.05 -0.04 0.95 0.12 1fawB1 LYS 76 H -0.15 0.30 -0.49 -0.55 8.42 7.53 1fawB1 LYS 76 HA -0.08 0.09 0.65 -0.75 4.32 4.22 1fawB1 LYS 76 HB2 -0.05 0.10 0.05 -0.04 1.87 1.93 1fawB1 LYS 76 HB3 -0.02 -0.07 0.06 -0.04 1.79 1.71 1fawB1 LYS 76 HG2 0.03 -0.05 -0.05 -0.04 1.46 1.35 1fawB1 LYS 76 HG3 -0.05 0.27 -0.04 -0.04 1.46 1.61 1fawB1 LYS 76 HD2 0.09 -0.04 -0.15 -0.04 1.69 1.55 1fawB1 LYS 76 HD3 0.01 -0.02 -0.09 -0.04 1.68 1.54 1fawB1 LYS 76 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1fawB1 LYS 76 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 1fawB1 ASN 77 H -0.10 0.32 -0.39 -0.55 8.53 7.82 1fawB1 ASN 77 HA -0.06 0.15 0.83 -0.75 4.76 4.93 1fawB1 ASN 77 HB2 -0.02 0.16 0.09 -0.04 2.88 3.07 1fawB1 ASN 77 HB3 -0.01 -0.19 0.13 -0.04 2.79 2.67 1fawB1 ASN 77 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.97 1fawB1 ASN 77 HD22 -0.01 -0.09 0.02 -0.04 7.74 7.62 1fawB1 LEU 78 H -0.18 0.24 -0.21 -0.55 8.37 7.67 1fawB1 LEU 78 HA -0.19 0.19 0.35 -0.75 4.35 3.96 1fawB1 LEU 78 HB2 -0.37 -0.05 0.06 -0.04 1.64 1.25 1fawB1 LEU 78 HB3 -1.08 -0.03 -0.01 -0.04 1.64 0.48 1fawB1 LEU 78 HG -0.45 0.15 -0.00 -0.04 1.64 1.30 1fawB1 LEU 78 HD13 -0.88 -0.02 0.00 -0.04 0.93 -0.01 1fawB1 LEU 78 HD23 -0.86 0.04 -0.02 -0.04 0.89 0.00 1fawB1 ASP 79 H -0.01 0.08 -0.29 -0.55 8.40 7.63 1fawB1 ASP 79 HA 0.19 0.20 0.61 -0.75 4.63 4.87 1fawB1 ASP 79 HB2 0.03 -0.01 0.02 -0.04 2.71 2.72 1fawB1 ASP 79 HB3 0.06 0.03 0.13 -0.04 2.70 2.88 1fawB1 ASN 80 H 0.03 0.54 -0.43 -0.55 8.53 8.12 1fawB1 ASN 80 HA 0.04 0.17 0.89 -0.75 4.76 5.10 1fawB1 ASN 80 HB2 0.01 -0.04 -0.08 -0.04 2.88 2.73 1fawB1 ASN 80 HB3 0.01 0.06 0.15 -0.04 2.79 2.96 1fawB1 ASN 80 HD21 0.00 0.01 0.03 -0.04 7.03 7.02 1fawB1 ASN 80 HD22 -0.00 0.04 0.05 -0.04 7.74 7.79 1fawB1 ILE 81 H 0.08 0.29 -0.16 -0.55 8.25 7.91 1fawB1 ILE 81 HA 0.13 0.09 0.45 -0.75 4.18 4.09 1fawB1 ILE 81 HB 0.07 0.02 0.06 -0.04 1.89 2.00 1fawB1 ILE 81 HG12 0.02 -0.06 0.01 -0.04 1.49 1.42 1fawB1 ILE 81 HG13 0.06 0.14 0.06 -0.04 1.21 1.42 1fawB1 ILE 81 HG23 -0.11 -0.01 -0.23 -0.04 0.93 0.54 1fawB1 ILE 81 HD13 0.14 0.01 0.01 -0.04 0.88 0.99 1fawB1 LYS 82 H 0.05 0.15 -0.11 -0.55 8.42 7.96 1fawB1 LYS 82 HA 0.04 0.11 0.34 -0.75 4.32 4.05 1fawB1 LYS 82 HB2 0.02 0.05 0.07 -0.04 1.87 1.98 1fawB1 LYS 82 HB3 0.03 -0.03 0.06 -0.04 1.79 1.81 1fawB1 LYS 82 HG2 0.02 0.00 -0.47 -0.04 1.46 0.98 1fawB1 LYS 82 HG3 0.02 0.03 -0.04 -0.04 1.46 1.44 1fawB1 LYS 82 HD2 0.02 0.03 -0.02 -0.04 1.69 1.67 1fawB1 LYS 82 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.61 1fawB1 LYS 82 HE2 0.01 0.01 -0.05 -0.04 2.99 2.93 1fawB1 LYS 82 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 1fawB1 ASN 83 H 0.04 0.10 -0.37 -0.55 8.53 7.76 1fawB1 ASN 83 HA 0.02 0.11 0.57 -0.75 4.76 4.70 1fawB1 ASN 83 HB2 0.01 0.08 0.07 -0.04 2.88 3.00 1fawB1 ASN 83 HB3 0.00 -0.00 0.01 -0.04 2.79 2.75 1fawB1 ASN 83 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 1fawB1 ASN 83 HD22 0.00 0.00 -0.00 -0.04 7.74 7.70 1fawB1 THR 84 H 0.05 0.45 0.03 -0.55 8.28 8.26 1fawB1 THR 84 HA -0.09 -0.01 0.38 -0.75 4.39 3.92 1fawB1 THR 84 HB 0.18 0.07 0.11 -0.04 4.32 4.63 1fawB1 THR 84 HG23 -0.40 -0.02 -0.18 -0.04 1.22 0.59 1fawB1 PHE 85 H 0.23 0.41 -0.55 -0.55 8.34 7.87 1fawB1 PHE 85 HA -0.07 0.09 0.82 -0.75 4.62 4.71 1fawB1 PHE 85 HB2 -0.10 0.17 -0.05 -0.04 3.15 3.14 1fawB1 PHE 85 HB3 -0.14 -0.07 0.05 -0.04 3.06 2.86 1fawB1 PHE 85 HD2 -0.16 0.06 -0.05 -0.04 7.28 7.09 1fawB1 PHE 85 HE2 -0.24 -0.04 -0.11 -0.04 7.38 6.95 1fawB1 PHE 85 HZ -0.31 0.12 -0.20 -0.04 7.32 6.89 1fawB1 ALA 86 H 0.01 0.68 -0.20 -0.55 8.40 8.34 1fawB1 ALA 86 HA 0.01 0.14 0.52 -0.75 4.34 4.26 1fawB1 ALA 86 HB3 -0.01 -0.00 0.17 -0.04 1.41 1.53 1fawB1 GLN 87 H -0.03 0.23 -0.00 -0.55 8.47 8.12 1fawB1 GLN 87 HA -0.02 0.08 0.48 -0.75 4.36 4.15 1fawB1 GLN 87 HB2 -0.05 0.05 0.09 -0.04 2.15 2.20 1fawB1 GLN 87 HB3 -0.02 0.01 0.05 -0.04 2.02 2.01 1fawB1 GLN 87 HG2 -0.02 0.01 0.05 -0.04 2.40 2.39 1fawB1 GLN 87 HG3 -0.03 0.02 0.08 -0.04 2.39 2.42 1fawB1 GLN 87 HE21 -0.03 0.00 0.02 -0.04 6.97 6.92 1fawB1 GLN 87 HE22 -0.04 0.02 0.03 -0.04 7.69 7.67 1fawB1 LEU 88 H -0.01 0.17 -0.33 -0.55 8.37 7.65 1fawB1 LEU 88 HA 0.10 0.04 0.52 -0.75 4.35 4.25 1fawB1 LEU 88 HB2 0.06 0.09 0.08 -0.04 1.64 1.83 1fawB1 LEU 88 HB3 0.11 0.01 -0.00 -0.04 1.64 1.72 1fawB1 LEU 88 HG -0.06 -0.01 0.01 -0.04 1.64 1.54 1fawB1 LEU 88 HD13 -0.07 0.01 -0.01 -0.04 0.93 0.83 1fawB1 LEU 88 HD23 0.18 -0.00 0.02 -0.04 0.89 1.05 1fawB1 SER 89 H 0.02 0.42 -0.28 -0.55 8.46 8.07 1fawB1 SER 89 HA -0.01 0.09 0.63 -0.75 4.49 4.45 1fawB1 SER 89 HB2 -0.02 0.20 0.35 -0.04 3.95 4.44 1fawB1 SER 89 HB3 -0.03 0.17 0.29 -0.04 3.93 4.31 1fawB1 GLU 90 H -0.01 0.29 -0.23 -0.55 8.60 8.10 1fawB1 GLU 90 HA -0.07 0.06 0.55 -0.75 4.29 4.07 1fawB1 GLU 90 HB2 -0.03 0.18 0.21 -0.04 2.09 2.42 1fawB1 GLU 90 HB3 -0.04 -0.04 0.02 -0.04 1.99 1.89 1fawB1 GLU 90 HG2 -0.05 -0.01 0.07 -0.04 2.34 2.32 1fawB1 GLU 90 HG3 -0.03 0.11 0.09 -0.04 2.34 2.47 1fawB1 LEU 91 H 0.00 0.36 -0.09 -0.55 8.37 8.10 1fawB1 LEU 91 HA -0.08 0.02 0.47 -0.75 4.35 4.00 1fawB1 LEU 91 HB2 -0.04 0.03 0.14 -0.04 1.64 1.73 1fawB1 LEU 91 HB3 -0.05 0.08 0.19 -0.04 1.64 1.81 1fawB1 LEU 91 HG -0.32 -0.00 -0.21 -0.04 1.64 1.07 1fawB1 LEU 91 HD13 -0.08 -0.01 0.04 -0.04 0.93 0.84 1fawB1 LEU 91 HD23 -0.08 0.00 -0.01 -0.04 0.89 0.76 1fawB1 HIS 92 H 0.16 0.59 -0.06 -0.55 8.41 8.56 1fawB1 HIS 92 HA 0.08 0.02 0.46 -0.75 4.63 4.43 1fawB1 HIS 92 HB2 0.13 0.14 0.12 -0.04 3.26 3.60 1fawB1 HIS 92 HB3 0.52 -0.05 -0.03 -0.04 3.20 3.59 1fawB1 HIS 92 HD2 0.20 -0.03 -0.03 -0.04 6.97 7.07 1fawB1 HIS 92 HE1 0.06 -0.04 0.00 -0.04 7.75 7.73 1fawB1 CYS 93 H 0.06 0.38 -0.22 -0.55 8.50 8.18 1fawB1 CYS 93 HA 0.19 0.10 0.66 -0.75 4.58 4.78 1fawB1 CYS 93 HB2 -0.25 0.03 0.31 -0.04 2.97 3.02 1fawB1 CYS 93 HB3 -0.50 0.03 0.06 -0.04 2.97 2.52 1fawB1 ASP 94 H -0.12 0.25 0.20 -0.55 8.40 8.19 1fawB1 ASP 94 HA -0.17 0.07 0.49 -0.75 4.63 4.28 1fawB1 ASP 94 HB2 -0.08 0.10 0.20 -0.04 2.71 2.89 1fawB1 ASP 94 HB3 -0.06 -0.05 0.08 -0.04 2.70 2.63 1fawB1 LYS 95 H -0.14 0.32 -0.01 -0.55 8.42 8.03 1fawB1 LYS 95 HA -0.12 0.09 0.68 -0.75 4.32 4.23 1fawB1 LYS 95 HB2 -0.10 -0.00 0.32 -0.04 1.87 2.05 1fawB1 LYS 95 HB3 -0.08 -0.00 0.06 -0.04 1.79 1.73 1fawB1 LYS 95 HG2 -0.05 -0.06 0.02 -0.04 1.46 1.33 1fawB1 LYS 95 HG3 -0.04 0.00 0.03 -0.04 1.46 1.41 1fawB1 LYS 95 HD2 -0.06 0.01 -0.23 -0.04 1.69 1.36 1fawB1 LYS 95 HD3 -0.05 -0.03 -0.12 -0.04 1.68 1.44 1fawB1 LYS 95 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.84 1fawB1 LYS 95 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.86 1fawB1 LEU 96 H -0.11 0.70 0.15 -0.55 8.37 8.57 1fawB1 LEU 96 HA 0.04 0.07 0.52 -0.75 4.35 4.23 1fawB1 LEU 96 HB2 -0.02 0.05 0.17 -0.04 1.64 1.80 1fawB1 LEU 96 HB3 0.15 -0.05 0.05 -0.04 1.64 1.74 1fawB1 LEU 96 HG -0.09 -0.02 0.02 -0.04 1.64 1.50 1fawB1 LEU 96 HD13 -0.06 -0.03 -0.08 -0.04 0.93 0.71 1fawB1 LEU 96 HD23 -0.32 0.11 -0.16 -0.04 0.89 0.49 1fawB1 HIS 97 H -0.12 0.16 -0.35 -0.55 8.41 7.56 1fawB1 HIS 97 HA 0.15 0.23 0.39 -0.75 4.63 4.65 1fawB1 HIS 97 HB2 0.11 0.21 -0.07 -0.04 3.26 3.48 1fawB1 HIS 97 HB3 0.10 -0.15 0.22 -0.04 3.20 3.33 1fawB1 HIS 97 HD2 0.09 -0.07 0.02 -0.04 6.97 6.97 1fawB1 HIS 97 HE1 0.02 -0.08 0.04 -0.04 7.75 7.68 1fawB1 VAL 98 H 0.17 0.65 0.14 -0.55 8.24 8.65 1fawB1 VAL 98 HA 0.07 0.05 0.53 -0.75 4.13 4.03 1fawB1 VAL 98 HB 0.08 -0.01 -0.02 -0.04 2.12 2.13 1fawB1 VAL 98 HG13 -0.43 -0.01 -0.17 -0.04 0.97 0.31 1fawB1 VAL 98 HG23 -0.36 0.01 -0.05 -0.04 0.95 0.50 1fawB1 ASP 99 H -0.03 0.11 0.16 -0.55 8.40 8.10 1fawB1 ASP 99 HA -0.15 0.25 0.63 -0.75 4.63 4.61 1fawB1 ASP 99 HB2 -0.02 0.13 0.12 -0.04 2.71 2.90 1fawB1 ASP 99 HB3 -0.05 -0.10 0.15 -0.04 2.70 2.66 1fawB1 PRO 100 HA -0.71 0.06 0.34 -0.51 4.44 3.62 1fawB1 PRO 100 HB2 -0.11 0.01 0.01 -0.04 2.28 2.14 1fawB1 PRO 100 HB3 0.07 0.08 0.10 -0.04 2.02 2.23 1fawB1 PRO 100 HG2 -0.45 0.07 0.09 -0.04 2.03 1.70 1fawB1 PRO 100 HG3 -0.10 0.12 0.09 -0.04 2.03 2.09 1fawB1 PRO 100 HD2 -0.26 0.06 0.19 -0.04 3.68 3.63 1fawB1 PRO 100 HD3 -0.35 0.33 0.31 -0.04 3.65 3.90 1fawB1 GLU 101 H -0.14 0.14 -0.50 -0.55 8.60 7.55 1fawB1 GLU 101 HA -0.02 0.09 0.49 -0.75 4.29 4.10 1fawB1 GLU 101 HB2 -0.05 0.03 0.06 -0.04 2.09 2.09 1fawB1 GLU 101 HB3 -0.05 0.03 0.01 -0.04 1.99 1.94 1fawB1 GLU 101 HG2 -0.03 0.03 -0.01 -0.04 2.34 2.30 1fawB1 GLU 101 HG3 0.01 -0.00 -0.09 -0.04 2.34 2.21 1fawB1 ASN 102 H -0.21 0.82 -0.13 -0.55 8.53 8.46 1fawB1 ASN 102 HA 0.02 0.09 0.65 -0.75 4.76 4.76 1fawB1 ASN 102 HB2 -0.21 0.13 0.02 -0.04 2.88 2.78 1fawB1 ASN 102 HB3 -0.00 -0.01 0.07 -0.04 2.79 2.80 1fawB1 ASN 102 HD21 0.20 0.00 0.03 -0.04 7.03 7.23 1fawB1 ASN 102 HD22 -0.05 -0.01 0.14 -0.04 7.74 7.78 1fawB1 PHE 103 H -0.17 0.29 -0.26 -0.55 8.34 7.65 1fawB1 PHE 103 HA 0.03 0.09 0.50 -0.75 4.62 4.48 1fawB1 PHE 103 HB2 0.03 0.18 0.14 -0.04 3.15 3.47 1fawB1 PHE 103 HB3 0.01 -0.01 0.05 -0.04 3.06 3.07 1fawB1 PHE 103 HD2 0.01 0.04 -0.03 -0.04 7.28 7.26 1fawB1 PHE 103 HE2 0.10 0.03 -0.18 -0.04 7.38 7.29 1fawB1 PHE 103 HZ 0.15 0.01 -0.20 -0.04 7.32 7.24 1fawB1 ARG 104 H 0.12 0.27 -0.28 -0.55 8.46 8.02 1fawB1 ARG 104 HA 0.14 0.08 0.37 -0.75 4.34 4.18 1fawB1 ARG 104 HB2 0.11 0.04 0.09 -0.04 1.90 2.10 1fawB1 ARG 104 HB3 0.06 0.18 0.12 -0.04 1.80 2.11 1fawB1 ARG 104 HG2 0.09 -0.04 0.02 -0.04 1.67 1.70 1fawB1 ARG 104 HG3 0.08 -0.00 -0.01 -0.04 1.67 1.70 1fawB1 ARG 104 HD2 0.04 0.07 -0.07 -0.04 3.22 3.21 1fawB1 ARG 104 HD3 0.06 -0.04 -0.37 -0.04 3.22 2.83 1fawB1 LEU 105 H 0.04 0.24 -0.30 -0.55 8.37 7.80 1fawB1 LEU 105 HA 0.03 0.05 0.42 -0.75 4.35 4.09 1fawB1 LEU 105 HB2 -0.06 0.07 0.14 -0.04 1.64 1.75 1fawB1 LEU 105 HB3 -0.23 -0.01 -0.01 -0.04 1.64 1.35 1fawB1 LEU 105 HG -0.08 0.23 0.12 -0.04 1.64 1.87 1fawB1 LEU 105 HD13 -0.43 -0.01 -0.01 -0.04 0.93 0.44 1fawB1 LEU 105 HD23 -0.31 -0.01 -0.01 -0.04 0.89 0.51 1fawB1 LEU 106 H 0.12 0.44 -0.24 -0.55 8.37 8.14 1fawB1 LEU 106 HA 0.12 0.03 0.39 -0.75 4.35 4.14 1fawB1 LEU 106 HB2 0.16 0.06 0.11 -0.04 1.64 1.92 1fawB1 LEU 106 HB3 0.19 0.12 0.10 -0.04 1.64 2.01 1fawB1 LEU 106 HG 0.17 -0.05 -0.23 -0.04 1.64 1.49 1fawB1 LEU 106 HD13 0.10 -0.02 -0.04 -0.04 0.93 0.94 1fawB1 LEU 106 HD23 0.21 0.01 -0.05 -0.04 0.89 1.01 1fawB1 GLY 107 H 0.16 0.47 -0.27 -0.55 8.43 8.25 1fawB1 GLY 107 HA2 0.12 0.00 0.39 -0.51 4.01 4.02 1fawB1 GLY 107 HA3 0.17 0.13 0.28 -0.51 4.01 4.07 1fawB1 ASP 108 H 0.11 0.46 -0.28 -0.55 8.40 8.14 1fawB1 ASP 108 HA 0.10 -0.00 0.42 -0.75 4.63 4.40 1fawB1 ASP 108 HB2 0.11 0.16 0.16 -0.04 2.71 3.10 1fawB1 ASP 108 HB3 0.11 -0.05 -0.03 -0.04 2.70 2.68 1fawB1 ILE 109 H 0.09 0.45 -0.26 -0.55 8.25 7.98 1fawB1 ILE 109 HA 0.04 0.05 0.54 -0.75 4.18 4.06 1fawB1 ILE 109 HB 0.08 0.11 0.17 -0.04 1.89 2.21 1fawB1 ILE 109 HG12 0.05 -0.04 -0.02 -0.04 1.49 1.43 1fawB1 ILE 109 HG13 0.20 0.06 -0.03 -0.04 1.21 1.40 1fawB1 ILE 109 HG23 -0.00 0.00 -0.11 -0.04 0.93 0.78 1fawB1 ILE 109 HD13 0.05 -0.02 -0.17 -0.04 0.88 0.70 1fawB1 LEU 110 H 0.01 0.63 -0.08 -0.55 8.37 8.39 1fawB1 LEU 110 HA -0.10 -0.02 0.36 -0.75 4.35 3.84 1fawB1 LEU 110 HB2 -0.11 0.05 0.09 -0.04 1.64 1.63 1fawB1 LEU 110 HB3 -0.08 0.22 0.18 -0.04 1.64 1.91 1fawB1 LEU 110 HG -0.26 -0.04 -0.25 -0.04 1.64 1.05 1fawB1 LEU 110 HD13 -0.21 -0.02 -0.04 -0.04 0.93 0.62 1fawB1 LEU 110 HD23 -0.71 0.00 -0.05 -0.04 0.89 0.09 1fawB1 ILE 111 H -0.00 0.52 -0.30 -0.55 8.25 7.92 1fawB1 ILE 111 HA -0.09 -0.01 0.34 -0.75 4.18 3.66 1fawB1 ILE 111 HB 0.08 0.20 0.11 -0.04 1.89 2.23 1fawB1 ILE 111 HG12 0.11 0.20 0.05 -0.04 1.49 1.81 1fawB1 ILE 111 HG13 0.16 -0.04 -0.05 -0.04 1.21 1.23 1fawB1 ILE 111 HG23 0.21 -0.02 -0.14 -0.04 0.93 0.94 1fawB1 ILE 111 HD13 0.31 -0.02 -0.16 -0.04 0.88 0.97 1fawB1 ILE 112 H -0.02 0.40 -0.29 -0.55 8.25 7.79 1fawB1 ILE 112 HA -0.05 -0.00 0.45 -0.75 4.18 3.82 1fawB1 ILE 112 HB -0.01 0.13 0.19 -0.04 1.89 2.16 1fawB1 ILE 112 HG12 0.02 -0.06 0.03 -0.04 1.49 1.44 1fawB1 ILE 112 HG13 0.04 0.10 0.08 -0.04 1.21 1.38 1fawB1 ILE 112 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 1fawB1 ILE 112 HD13 0.04 -0.02 -0.01 -0.04 0.88 0.85 1fawB1 VAL 113 H -0.10 0.59 -0.16 -0.55 8.24 8.02 1fawB1 VAL 113 HA -0.06 0.02 0.40 -0.75 4.13 3.74 1fawB1 VAL 113 HB -0.15 0.10 0.15 -0.04 2.12 2.18 1fawB1 VAL 113 HG13 -0.23 -0.01 -0.11 -0.04 0.97 0.58 1fawB1 VAL 113 HG23 -0.07 0.04 -0.09 -0.04 0.95 0.79 1fawB1 LEU 114 H -0.27 0.72 -0.06 -0.55 8.37 8.22 1fawB1 LEU 114 HA -0.13 -0.01 0.36 -0.75 4.35 3.82 1fawB1 LEU 114 HB2 -0.64 0.13 0.12 -0.04 1.64 1.20 1fawB1 LEU 114 HB3 -0.75 -0.05 -0.08 -0.04 1.64 0.73 1fawB1 LEU 114 HG -0.39 0.12 -0.04 -0.04 1.64 1.29 1fawB1 LEU 114 HD13 -1.14 -0.02 -0.10 -0.04 0.93 -0.37 1fawB1 LEU 114 HD23 -0.28 -0.02 -0.08 -0.04 0.89 0.47 1fawB1 ALA 115 H -0.51 0.56 -0.23 -0.55 8.40 7.68 1fawB1 ALA 115 HA -0.67 0.00 0.40 -0.75 4.34 3.31 1fawB1 ALA 115 HB3 -0.15 0.04 0.10 -0.04 1.41 1.37 1fawB1 ALA 116 H -0.10 0.44 -0.34 -0.55 8.40 7.86 1fawB1 ALA 116 HA -0.05 0.02 0.55 -0.75 4.34 4.11 1fawB1 ALA 116 HB3 -0.02 0.02 0.11 -0.04 1.41 1.47 1fawB1 HIS 117 H 0.02 0.38 -0.31 -0.55 8.41 7.95 1fawB1 HIS 117 HA -0.27 0.15 0.88 -0.75 4.63 4.64 1fawB1 HIS 117 HB2 -0.25 0.08 0.12 -0.04 3.26 3.16 1fawB1 HIS 117 HB3 -0.75 -0.03 0.05 -0.04 3.20 2.42 1fawB1 HIS 117 HD2 -0.15 0.12 -0.15 -0.04 6.97 6.75 1fawB1 HIS 117 HE1 -0.12 -0.06 -0.07 -0.04 7.75 7.46 1fawB1 PHE 118 H 0.04 0.29 -0.12 -0.55 8.34 8.00 1fawB1 PHE 118 HA -0.02 0.21 0.94 -0.75 4.62 5.01 1fawB1 PHE 118 HB2 -0.03 0.10 -0.03 -0.04 3.15 3.15 1fawB1 PHE 118 HB3 0.06 -0.13 -0.03 -0.04 3.06 2.91 1fawB1 PHE 118 HD2 -0.10 0.17 -0.00 -0.04 7.28 7.31 1fawB1 PHE 118 HE2 -0.12 -0.04 -0.08 -0.04 7.38 7.10 1fawB1 PHE 118 HZ -0.12 0.00 -0.41 -0.04 7.32 6.75 1fawB1 ALA 119 H 0.03 0.30 -0.01 -0.55 8.40 8.18 1fawB1 ALA 119 HA 0.05 0.15 0.37 -0.75 4.34 4.15 1fawB1 ALA 119 HB3 0.02 0.04 0.03 -0.04 1.41 1.45 1fawB1 LYS 120 H 0.06 0.14 0.19 -0.55 8.42 8.26 1fawB1 LYS 120 HA 0.09 0.11 0.32 -0.75 4.32 4.08 1fawB1 LYS 120 HB2 0.05 0.02 0.08 -0.04 1.87 1.98 1fawB1 LYS 120 HB3 0.05 -0.01 0.07 -0.04 1.79 1.86 1fawB1 LYS 120 HG2 0.04 0.02 0.03 -0.04 1.46 1.52 1fawB1 LYS 120 HG3 0.03 -0.01 0.09 -0.04 1.46 1.53 1fawB1 LYS 120 HD2 0.02 0.01 0.02 -0.04 1.69 1.71 1fawB1 LYS 120 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 1fawB1 LYS 120 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 1fawB1 LYS 120 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1fawB1 GLU 121 H 0.14 0.48 -0.37 -0.55 8.60 8.30 1fawB1 GLU 121 HA 0.09 0.01 0.40 -0.75 4.29 4.03 1fawB1 GLU 121 HB2 0.14 0.01 0.11 -0.04 2.09 2.31 1fawB1 GLU 121 HB3 0.25 0.07 -0.02 -0.04 1.99 2.26 1fawB1 GLU 121 HG2 0.10 -0.06 0.08 -0.04 2.34 2.43 1fawB1 GLU 121 HG3 0.09 -0.05 0.08 -0.04 2.34 2.43 1fawB1 PHE 122 H 0.26 0.54 -0.64 -0.55 8.34 7.95 1fawB1 PHE 122 HA 0.01 0.03 0.52 -0.75 4.62 4.42 1fawB1 PHE 122 HB2 0.08 -0.02 -0.05 -0.04 3.15 3.12 1fawB1 PHE 122 HB3 0.04 0.10 0.17 -0.04 3.06 3.33 1fawB1 PHE 122 HD2 -0.09 0.02 -0.07 -0.04 7.28 7.10 1fawB1 PHE 122 HE2 -0.28 -0.00 -0.10 -0.04 7.38 6.96 1fawB1 PHE 122 HZ -0.06 -0.02 -0.04 -0.04 7.32 7.15 1fawB1 THR 123 H -0.04 0.31 -0.09 -0.55 8.28 7.92 1fawB1 THR 123 HA -0.01 0.21 0.40 -0.75 4.39 4.24 1fawB1 THR 123 HB -0.02 -0.00 0.13 -0.04 4.32 4.39 1fawB1 THR 123 HG23 0.01 0.10 0.03 -0.04 1.22 1.32 1fawB1 PRO 124 HA -0.07 0.10 0.43 -0.51 4.44 4.40 1fawB1 PRO 124 HB2 -0.01 -0.01 0.08 -0.04 2.28 2.30 1fawB1 PRO 124 HB3 -0.01 0.06 0.09 -0.04 2.02 2.13 1fawB1 PRO 124 HG2 0.00 0.06 0.10 -0.04 2.03 2.16 1fawB1 PRO 124 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 1fawB1 PRO 124 HD2 -0.01 0.07 0.22 -0.04 3.68 3.91 1fawB1 PRO 124 HD3 -0.00 0.23 0.24 -0.04 3.65 4.07 1fawB1 GLU 125 H -0.04 0.15 -0.22 -0.55 8.60 7.94 1fawB1 GLU 125 HA -0.02 0.09 0.41 -0.75 4.29 4.02 1fawB1 GLU 125 HB2 -0.01 0.04 -0.10 -0.04 2.09 1.97 1fawB1 GLU 125 HB3 -0.01 0.03 0.05 -0.04 1.99 2.03 1fawB1 GLU 125 HG2 -0.02 -0.06 0.00 -0.04 2.34 2.22 1fawB1 GLU 125 HG3 -0.01 0.06 -0.00 -0.04 2.34 2.35 1fawB1 CYS 126 H -0.12 0.19 -0.38 -0.55 8.50 7.65 1fawB1 CYS 126 HA 0.01 0.03 0.40 -0.75 4.58 4.26 1fawB1 CYS 126 HB2 -0.09 -0.08 0.12 -0.04 2.97 2.88 1fawB1 CYS 126 HB3 -0.48 0.16 0.01 -0.04 2.97 2.62 1fawB1 GLN 127 H -0.39 0.57 -0.13 -0.55 8.47 7.97 1fawB1 GLN 127 HA -0.27 0.05 0.33 -0.75 4.36 3.71 1fawB1 GLN 127 HB2 -0.29 0.09 0.01 -0.04 2.15 1.92 1fawB1 GLN 127 HB3 -0.08 0.10 0.12 -0.04 2.02 2.12 1fawB1 GLN 127 HG2 0.10 -0.06 -0.19 -0.04 2.40 2.21 1fawB1 GLN 127 HG3 0.26 0.01 -0.01 -0.04 2.39 2.61 1fawB1 GLN 127 HE21 0.09 -0.01 -0.02 -0.04 6.97 6.99 1fawB1 GLN 127 HE22 0.07 0.05 -0.04 -0.04 7.69 7.73 1fawB1 ALA 128 H -0.03 0.55 -0.24 -0.55 8.40 8.13 1fawB1 ALA 128 HA 0.06 -0.01 0.37 -0.75 4.34 4.00 1fawB1 ALA 128 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1fawB1 ALA 129 H 0.04 0.40 -0.34 -0.55 8.40 7.95 1fawB1 ALA 129 HA 0.08 -0.02 0.48 -0.75 4.34 4.12 1fawB1 ALA 129 HB3 -0.05 0.03 0.10 -0.04 1.41 1.44 1fawB1 TRP 130 H 0.29 0.55 -0.18 -0.55 7.97 8.08 1fawB1 TRP 130 HA 0.08 0.04 0.57 -0.75 4.62 4.55 1fawB1 TRP 130 HB2 0.14 0.12 0.13 -0.04 3.23 3.58 1fawB1 TRP 130 HB3 0.12 -0.05 -0.04 -0.04 3.23 3.22 1fawB1 TRP 130 HD1 -0.00 0.20 -0.07 -0.04 7.22 7.31 1fawB1 TRP 130 HE1 0.02 0.09 -0.04 -0.04 10.20 10.23 1fawB1 TRP 130 HE3 -0.01 -0.06 -0.03 -0.04 7.59 7.45 1fawB1 TRP 130 HZ2 0.14 0.11 0.05 -0.04 7.44 7.69 1fawB1 TRP 130 HZ3 -0.10 -0.02 -0.07 -0.04 7.13 6.90 1fawB1 TRP 130 HH2 0.25 0.02 -0.05 -0.04 7.19 7.37 1fawB1 GLN 131 H 0.22 0.73 0.04 -0.55 8.47 8.91 1fawB1 GLN 131 HA 0.18 0.02 0.34 -0.75 4.36 4.14 1fawB1 GLN 131 HB2 0.09 0.04 0.12 -0.04 2.15 2.36 1fawB1 GLN 131 HB3 0.09 -0.03 -0.05 -0.04 2.02 1.99 1fawB1 GLN 131 HG2 0.15 0.20 -0.02 -0.04 2.40 2.69 1fawB1 GLN 131 HG3 0.09 -0.05 -0.07 -0.04 2.39 2.32 1fawB1 GLN 131 HE21 0.11 0.01 -0.03 -0.04 6.97 7.02 1fawB1 GLN 131 HE22 0.13 -0.01 -0.06 -0.04 7.69 7.71 1fawB1 LYS 132 H 0.10 0.43 -0.28 -0.55 8.42 8.11 1fawB1 LYS 132 HA -0.00 -0.01 0.35 -0.75 4.32 3.90 1fawB1 LYS 132 HB2 0.00 0.04 0.13 -0.04 1.87 2.00 1fawB1 LYS 132 HB3 0.17 0.21 0.12 -0.04 1.79 2.24 1fawB1 LYS 132 HG2 -0.39 0.00 -0.21 -0.04 1.46 0.82 1fawB1 LYS 132 HG3 -0.27 -0.05 0.03 -0.04 1.46 1.13 1fawB1 LYS 132 HD2 -0.16 -0.01 0.04 -0.04 1.69 1.51 1fawB1 LYS 132 HD3 -0.13 -0.02 0.03 -0.04 1.68 1.51 1fawB1 LYS 132 HE2 -1.59 0.00 -0.06 -0.04 2.99 1.30 1fawB1 LYS 132 HE3 -0.55 -0.03 0.01 -0.04 2.99 2.38 1fawB1 LEU 133 H 0.19 0.37 -0.23 -0.55 8.37 8.16 1fawB1 LEU 133 HA 0.37 -0.00 0.39 -0.75 4.35 4.35 1fawB1 LEU 133 HB2 -0.23 0.05 0.12 -0.04 1.64 1.55 1fawB1 LEU 133 HB3 0.01 0.09 0.18 -0.04 1.64 1.88 1fawB1 LEU 133 HG 0.09 -0.03 -0.24 -0.04 1.64 1.43 1fawB1 LEU 133 HD13 -0.19 -0.01 -0.06 -0.04 0.93 0.63 1fawB1 LEU 133 HD23 -0.59 0.00 -0.07 -0.04 0.89 0.19 1fawB1 VAL 134 H 0.22 0.75 -0.03 -0.55 8.24 8.63 1fawB1 VAL 134 HA 0.33 -0.04 0.33 -0.75 4.13 4.00 1fawB1 VAL 134 HB 0.19 0.18 0.14 -0.04 2.12 2.59 1fawB1 VAL 134 HG13 0.17 -0.03 -0.19 -0.04 0.97 0.88 1fawB1 VAL 134 HG23 0.22 0.02 0.03 -0.04 0.95 1.17 1fawB1 ARG 135 H 0.09 0.46 -0.48 -0.55 8.46 7.98 1fawB1 ARG 135 HA 0.07 0.01 0.49 -0.75 4.34 4.15 1fawB1 ARG 135 HB2 -0.00 0.16 0.16 -0.04 1.90 2.18 1fawB1 ARG 135 HB3 -0.13 -0.02 0.05 -0.04 1.80 1.66 1fawB1 ARG 135 HG2 -0.04 -0.03 -0.03 -0.04 1.67 1.52 1fawB1 ARG 135 HG3 -0.02 -0.05 -0.00 -0.04 1.67 1.55 1fawB1 ARG 135 HD2 0.08 -0.02 -0.09 -0.04 3.22 3.15 1fawB1 ARG 135 HD3 0.06 0.06 -0.09 -0.04 3.22 3.21 1fawB1 VAL 136 H -0.03 0.65 0.14 -0.55 8.24 8.46 1fawB1 VAL 136 HA -0.12 -0.02 0.32 -0.75 4.13 3.56 1fawB1 VAL 136 HB -0.07 -0.03 0.08 -0.04 2.12 2.07 1fawB1 VAL 136 HG13 -0.13 0.12 0.10 -0.04 0.97 1.02 1fawB1 VAL 136 HG23 0.10 0.03 -0.14 -0.04 0.95 0.89 1fawB1 VAL 137 H -0.03 0.63 -0.28 -0.55 8.24 8.00 1fawB1 VAL 137 HA -0.42 0.02 0.40 -0.75 4.13 3.38 1fawB1 VAL 137 HB -0.14 0.09 0.02 -0.04 2.12 2.05 1fawB1 VAL 137 HG13 -1.00 -0.02 -0.16 -0.04 0.97 -0.25 1fawB1 VAL 137 HG23 -0.33 0.02 -0.05 -0.04 0.95 0.56 1fawB1 ALA 138 H -0.01 0.45 -0.27 -0.55 8.40 8.02 1fawB1 ALA 138 HA -0.11 -0.02 0.39 -0.75 4.34 3.84 1fawB1 ALA 138 HB3 0.19 0.05 0.08 -0.04 1.41 1.69 1fawB1 HIS 139 H 0.19 0.49 -0.16 -0.55 8.41 8.39 1fawB1 HIS 139 HA 0.06 0.04 0.47 -0.75 4.63 4.44 1fawB1 HIS 139 HB2 -0.02 0.06 0.08 -0.04 3.26 3.35 1fawB1 HIS 139 HB3 0.01 -0.01 -0.08 -0.04 3.20 3.08 1fawB1 HIS 139 HD2 0.01 0.01 -0.03 -0.04 6.97 6.91 1fawB1 HIS 139 HE1 0.03 -0.03 -0.06 -0.04 7.75 7.65 1fawB1 ALA 140 H -0.02 0.60 -0.21 -0.55 8.40 8.22 1fawB1 ALA 140 HA 0.00 -0.03 0.33 -0.75 4.34 3.89 1fawB1 ALA 140 HB3 -0.14 0.04 0.01 -0.04 1.41 1.28 1fawB1 LEU 141 H -0.17 0.34 -0.48 -0.55 8.37 7.51 1fawB1 LEU 141 HA -0.13 0.08 0.58 -0.75 4.35 4.13 1fawB1 LEU 141 HB2 -0.62 0.12 0.12 -0.04 1.64 1.22 1fawB1 LEU 141 HB3 -0.86 -0.06 -0.06 -0.04 1.64 0.61 1fawB1 LEU 141 HG -0.48 0.11 -0.03 -0.04 1.64 1.20 1fawB1 LEU 141 HD13 -0.96 -0.03 -0.06 -0.04 0.93 -0.16 1fawB1 LEU 141 HD23 -0.20 0.01 -0.12 -0.04 0.89 0.54 1fawB1 ALA 142 H 0.07 0.43 -0.14 -0.55 8.40 8.21 1fawB1 ALA 142 HA 0.48 0.11 0.57 -0.75 4.34 4.75 1fawB1 ALA 142 HB3 0.34 -0.03 0.15 -0.04 1.41 1.83 1fawB1 ARG 143 H 0.00 0.22 -0.96 -0.55 8.46 7.18 1fawB1 ARG 143 HA 0.05 0.04 0.47 -0.75 4.34 4.15 1fawB1 ARG 143 HB2 0.01 -0.10 0.02 -0.04 1.90 1.78 1fawB1 ARG 143 HB3 0.02 0.10 0.07 -0.04 1.80 1.94 1fawB1 ARG 143 HG2 -0.03 0.11 0.09 -0.04 1.67 1.80 1fawB1 ARG 143 HG3 -0.04 -0.08 -0.03 -0.04 1.67 1.47 1fawB1 ARG 143 HD2 0.01 0.16 0.13 -0.04 3.22 3.49 1fawB1 ARG 143 HD3 -0.00 -0.07 0.10 -0.04 3.22 3.21 1fawB1 LYS 144 H -0.14 0.22 -0.11 -0.55 8.42 7.83 1fawB1 LYS 144 HA -0.11 0.05 0.28 -0.75 4.32 3.79 1fawB1 LYS 144 HB2 -0.14 -0.02 0.05 -0.04 1.87 1.72 1fawB1 LYS 144 HB3 -0.33 0.09 0.12 -0.04 1.79 1.63 1fawB1 LYS 144 HG2 -0.15 -0.02 0.08 -0.04 1.46 1.34 1fawB1 LYS 144 HG3 -0.10 0.02 0.02 -0.04 1.46 1.36 1fawB1 LYS 144 HD2 -0.08 -0.06 -0.05 -0.04 1.69 1.46 1fawB1 LYS 144 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.57 1fawB1 LYS 144 HE2 -0.05 -0.00 -0.02 -0.04 2.99 2.88 1fawB1 LYS 144 HE3 -0.06 0.02 0.00 -0.04 2.99 2.91 1fawB1 TYR 145 H -0.02 0.78 -0.21 -0.55 8.29 8.29 1fawB1 TYR 145 HA -0.20 0.14 0.72 -0.75 4.56 4.47 1fawB1 TYR 145 HB2 -0.14 -0.03 0.10 -0.04 3.06 2.94 1fawB1 TYR 145 HB3 -0.54 -0.04 0.03 -0.04 2.98 2.38 1fawB1 TYR 145 HD2 -0.03 0.19 -0.00 -0.04 7.15 7.27 1fawB1 TYR 145 HE2 0.13 -0.02 -0.00 -0.04 6.85 6.92 1fawB1 HIS 146 H 0.11 0.25 0.08 -0.55 8.41 8.30 1fawB1 HIS 146 HA 0.06 0.24 0.78 -0.75 4.63 4.96 1fawB1 HIS 146 HB2 0.04 0.02 0.09 -0.04 3.26 3.37 1fawB1 HIS 146 HB3 0.03 -0.00 0.06 -0.04 3.20 3.25 1fawB1 HIS 146 HD2 -0.03 0.01 -0.01 -0.04 6.97 6.90 1fawB1 HIS 146 HE1 0.03 0.00 -0.06 -0.04 7.75 7.68