============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. TYR 14 0.840 15.587 -25.320 70.336 -99.200 -91.000 TYR 15 0.840 19.841 -28.995 65.264 -99.200 -91.000 HIS 18 0.900 12.586 -23.860 61.039 -99.200 -91.000 HIS 28 0.900 22.125 -16.517 70.508 -99.200 -91.000 TRP 30 1.040 25.786 -11.234 76.763 -99.200 -91.000 TRP6 30 1.020 25.326 -9.109 77.661 -99.200 -91.000 TRP 37 1.040 19.539 -15.246 63.970 -99.200 -91.000 TRP6 37 1.020 20.670 -13.592 62.772 -99.200 -91.000 TYR 39 0.840 10.919 -8.718 62.354 -99.200 -91.000 TYR 49 0.840 19.819 -18.978 49.808 -99.200 -91.000 TYR 54 0.840 24.897 -22.194 67.129 -99.200 -91.000 PHE 59 1.000 23.814 -16.713 76.540 -99.200 -91.000 TRP 66 1.040 30.647 -22.821 87.326 -99.200 -91.000 TRP6 66 1.020 28.921 -21.460 88.219 -99.200 -91.000 TYR 69 0.840 28.719 -20.345 79.782 -99.200 -91.000 TYR 71 0.840 33.980 -15.572 70.945 -99.200 -91.000 PHE 74 1.000 30.796 -18.997 73.958 -99.200 -91.000 HIS 79 0.900 34.662 -29.098 63.767 -99.200 -91.000 PHE 95 1.000 23.003 -8.853 66.093 -99.200 -91.000 TYR 104 0.840 33.821 -23.734 61.239 -99.200 -91.000 TYR 108 0.840 37.162 -26.187 64.574 -99.200 -91.000 PHE 118 1.000 33.089 -11.591 60.080 -99.200 -91.000 TYR 125 0.840 41.592 -6.603 71.118 -99.200 -91.000 TYR 127 0.840 40.741 -3.916 76.405 -99.200 -91.000 HIS 132 0.900 42.285 -2.558 69.440 -99.200 -91.000 PHE 145 1.000 27.619 -3.872 78.616 -99.200 -91.000 PHE 156 1.000 23.773 -4.726 81.875 -99.200 -91.000 PHE 160 1.000 22.795 -5.152 75.854 -99.200 -91.000 PHE 164 1.000 20.238 -6.216 70.896 -99.200 -91.000 PHE 165 1.000 15.833 -4.877 69.668 -99.200 -91.000 PHE 178 1.000 11.370 -7.518 68.357 -99.200 -91.000 TYR 181 0.840 9.790 -12.880 71.575 -99.200 -91.000 TRP 183 1.040 13.953 -8.132 80.894 -99.200 -91.000 TRP6 183 1.020 12.245 -9.213 82.111 -99.200 -91.000 PHE 201 1.000 29.989 -8.892 74.811 -99.200 -91.000 PHE 206 1.000 36.890 -12.705 68.006 -99.200 -91.000 PHE 213 1.000 37.234 -14.840 58.117 -99.200 -91.000 HIS 221 0.900 28.578 -3.042 62.489 -99.200 -91.000 PHE 230 1.000 30.897 0.518 59.055 -99.200 -91.000 TYR 232 0.840 35.538 3.518 67.350 -99.200 -91.000 HIS 238 0.900 35.168 -3.335 53.219 -99.200 -91.000 HIS 254 0.900 24.414 -4.838 68.645 -99.200 -91.000 HIS 260 0.900 16.681 0.355 60.237 -99.200 -91.000 PHE 264 1.000 20.681 -8.608 58.812 -99.200 -91.000 PHE 271 1.000 28.170 -12.400 50.931 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fobB1 SER -2 HA 0.16 -0.12 0.19 -0.75 4.49 3.97 3fobB1 SER -2 HB2 0.03 -0.03 0.09 -0.04 3.95 4.01 3fobB1 SER -2 HB3 -0.02 0.08 0.02 -0.04 3.93 3.96 3fobB1 ASN -1 H -0.04 0.03 0.15 -0.55 8.53 8.12 3fobB1 ASN -1 HA -0.46 0.30 1.03 -0.75 4.76 4.89 3fobB1 ASN -1 HB2 -0.56 0.05 0.12 -0.04 2.88 2.45 3fobB1 ASN -1 HB3 -0.06 -0.10 0.07 -0.04 2.79 2.66 3fobB1 ASN -1 HD21 0.07 -0.03 -0.05 -0.04 7.03 6.98 3fobB1 ASN -1 HD22 0.09 0.04 -0.11 -0.04 7.74 7.71 3fobB1 ALA 0 H -0.85 0.63 0.32 -0.55 8.40 7.94 3fobB1 ALA 0 HA -0.21 0.07 0.37 -0.75 4.34 3.82 3fobB1 ALA 0 HB3 -0.39 0.05 -0.02 -0.04 1.41 1.00 3fobB1 ALA 2 HA 0.08 -0.08 0.30 -0.75 4.34 3.89 3fobB1 ALA 2 HB3 -0.04 -0.01 0.00 -0.04 1.41 1.32 3fobB1 LYS 3 H 0.03 0.11 0.14 -0.55 8.42 8.15 3fobB1 LYS 3 HA 0.04 0.15 0.76 -0.75 4.32 4.52 3fobB1 LYS 3 HB2 0.02 -0.00 0.18 -0.04 1.87 2.03 3fobB1 LYS 3 HB3 0.02 -0.03 -0.04 -0.04 1.79 1.70 3fobB1 LYS 3 HG2 0.03 -0.03 0.01 -0.04 1.46 1.43 3fobB1 LYS 3 HG3 0.04 0.05 -0.00 -0.04 1.46 1.50 3fobB1 LYS 3 HD2 0.02 -0.00 0.03 -0.04 1.69 1.70 3fobB1 LYS 3 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 3fobB1 LYS 3 HE2 0.05 0.04 -0.16 -0.04 2.99 2.88 3fobB1 LYS 3 HE3 0.04 -0.02 0.06 -0.04 2.99 3.03 3fobB1 ILE 4 H 0.04 0.52 0.25 -0.55 8.25 8.51 3fobB1 ILE 4 HA 0.01 0.23 0.59 -0.75 4.18 4.26 3fobB1 ILE 4 HB 0.04 0.11 -0.19 -0.04 1.89 1.81 3fobB1 ILE 4 HG12 0.03 -0.07 -0.05 -0.04 1.49 1.35 3fobB1 ILE 4 HG13 0.01 -0.02 -0.02 -0.04 1.21 1.14 3fobB1 ILE 4 HG23 0.06 -0.03 -0.03 -0.04 0.93 0.88 3fobB1 ILE 4 HD13 -0.04 0.08 -0.29 -0.04 0.88 0.60 3fobB1 ASN 10 HA 0.01 -0.02 0.18 -0.75 4.76 4.17 3fobB1 ASN 10 HB2 0.01 -0.20 0.19 -0.04 2.88 2.84 3fobB1 ASN 10 HB3 0.00 0.02 0.08 -0.04 2.79 2.86 3fobB1 ASN 10 HD21 0.03 -0.04 0.05 -0.04 7.03 7.03 3fobB1 ASN 10 HD22 0.03 0.00 0.06 -0.04 7.74 7.79 3fobB1 GLN 11 H 0.01 -0.04 0.14 -0.55 8.47 8.04 3fobB1 GLN 11 HA 0.01 0.24 0.95 -0.75 4.36 4.81 3fobB1 GLN 11 HB2 0.01 -0.06 0.10 -0.04 2.15 2.16 3fobB1 GLN 11 HB3 0.01 0.01 -0.01 -0.04 2.02 1.99 3fobB1 GLN 11 HG2 0.01 0.05 -0.01 -0.04 2.40 2.40 3fobB1 GLN 11 HG3 0.00 -0.04 -0.19 -0.04 2.39 2.13 3fobB1 GLN 11 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.91 3fobB1 GLN 11 HE22 0.00 0.02 -0.00 -0.04 7.69 7.67 3fobB1 ALA 12 H 0.02 -0.07 0.13 -0.55 8.40 7.94 3fobB1 ALA 12 HA 0.02 0.12 0.48 -0.75 4.34 4.21 3fobB1 ALA 12 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 3fobB1 PRO 13 HA 0.03 0.05 0.52 -0.51 4.44 4.53 3fobB1 PRO 13 HB2 0.04 0.06 -0.11 -0.04 2.28 2.22 3fobB1 PRO 13 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 3fobB1 PRO 13 HG2 0.03 -0.00 0.00 -0.04 2.03 2.03 3fobB1 PRO 13 HG3 0.03 0.05 0.05 -0.04 2.03 2.11 3fobB1 PRO 13 HD2 0.02 0.03 0.25 -0.04 3.68 3.93 3fobB1 PRO 13 HD3 0.02 0.20 0.20 -0.04 3.65 4.03 3fobB1 ILE 14 H 0.04 0.07 0.22 -0.55 8.25 8.02 3fobB1 ILE 14 HA 0.06 0.14 0.81 -0.75 4.18 4.43 3fobB1 ILE 14 HB 0.04 -0.04 0.17 -0.04 1.89 2.02 3fobB1 ILE 14 HG12 0.04 -0.02 -0.04 -0.04 1.49 1.43 3fobB1 ILE 14 HG13 0.05 0.07 -0.09 -0.04 1.21 1.21 3fobB1 ILE 14 HG23 0.08 -0.00 -0.12 -0.04 0.93 0.84 3fobB1 ILE 14 HD13 0.03 0.00 -0.36 -0.04 0.88 0.51 3fobB1 GLU 15 H 0.08 0.15 0.21 -0.55 8.60 8.50 3fobB1 GLU 15 HA 0.08 0.36 1.01 -0.75 4.29 4.99 3fobB1 GLU 15 HB2 0.09 -0.09 0.03 -0.04 2.09 2.09 3fobB1 GLU 15 HB3 0.10 0.17 -0.15 -0.04 1.99 2.07 3fobB1 GLU 15 HG2 0.06 0.03 -0.17 -0.04 2.34 2.22 3fobB1 GLU 15 HG3 0.06 -0.04 -0.38 -0.04 2.34 1.94 3fobB1 ILE 16 H 0.11 0.85 0.29 -0.55 8.25 8.95 3fobB1 ILE 16 HA 0.22 0.00 0.84 -0.75 4.18 4.49 3fobB1 ILE 16 HB 0.08 0.09 0.12 -0.04 1.89 2.15 3fobB1 ILE 16 HG12 0.11 -0.06 -0.17 -0.04 1.49 1.32 3fobB1 ILE 16 HG13 0.05 -0.00 -0.07 -0.04 1.21 1.15 3fobB1 ILE 16 HG23 0.23 0.06 -0.17 -0.04 0.93 1.01 3fobB1 ILE 16 HD13 0.25 0.00 0.01 -0.04 0.88 1.10 3fobB1 TYR 17 H 0.34 0.06 0.14 -0.55 8.29 8.28 3fobB1 TYR 17 HA 0.11 0.34 0.79 -0.75 4.56 5.04 3fobB1 TYR 17 HB2 0.08 0.19 -0.16 -0.04 3.06 3.13 3fobB1 TYR 17 HB3 0.13 -0.22 0.09 -0.04 2.98 2.94 3fobB1 TYR 17 HD2 0.06 -0.05 -0.14 -0.04 7.15 6.97 3fobB1 TYR 17 HE2 0.02 -0.04 -0.11 -0.04 6.85 6.68 3fobB1 TYR 18 H -0.51 0.65 0.40 -0.55 8.29 8.28 3fobB1 TYR 18 HA 0.02 0.02 0.72 -0.75 4.56 4.57 3fobB1 TYR 18 HB2 0.00 0.18 0.17 -0.04 3.06 3.37 3fobB1 TYR 18 HB3 0.04 -0.06 -0.11 -0.04 2.98 2.82 3fobB1 TYR 18 HD2 -0.08 0.13 -0.37 -0.04 7.15 6.78 3fobB1 TYR 18 HE2 -0.07 0.05 -0.22 -0.04 6.85 6.56 3fobB1 GLU 19 H 0.05 0.57 0.36 -0.55 8.60 9.03 3fobB1 GLU 19 HA -0.34 0.30 0.80 -0.75 4.29 4.30 3fobB1 GLU 19 HB2 -0.05 -0.11 0.03 -0.04 2.09 1.92 3fobB1 GLU 19 HB3 -0.31 0.06 -0.10 -0.04 1.99 1.60 3fobB1 GLU 19 HG2 -0.12 0.08 -0.18 -0.04 2.34 2.08 3fobB1 GLU 19 HG3 0.11 -0.12 -0.32 -0.04 2.34 1.97 3fobB1 ASP 20 H -0.38 0.67 0.18 -0.55 8.40 8.32 3fobB1 ASP 20 HA -0.09 0.15 0.96 -0.75 4.63 4.89 3fobB1 ASP 20 HB2 0.15 -0.09 -0.14 -0.04 2.71 2.60 3fobB1 ASP 20 HB3 -0.03 0.15 0.19 -0.04 2.70 2.97 3fobB1 HIS 21 H -0.04 0.65 0.30 -0.55 8.41 8.78 3fobB1 HIS 21 HA 0.02 0.22 1.07 -0.75 4.63 5.18 3fobB1 HIS 21 HB2 0.04 -0.03 0.11 -0.04 3.26 3.35 3fobB1 HIS 21 HB3 0.03 -0.04 -0.02 -0.04 3.20 3.13 3fobB1 HIS 21 HD2 0.01 0.28 -0.06 -0.04 6.97 7.16 3fobB1 HIS 21 HE1 0.05 -0.08 -0.13 -0.04 7.75 7.56 3fobB1 GLY 22 H 0.12 0.10 0.18 -0.55 8.43 8.28 3fobB1 GLY 22 HA2 0.05 -0.02 0.38 -0.51 4.01 3.91 3fobB1 GLY 22 HA3 0.07 0.19 0.59 -0.51 4.01 4.36 3fobB1 THR 23 H 0.02 0.32 0.12 -0.55 8.28 8.19 3fobB1 THR 23 HA 0.02 0.17 0.75 -0.75 4.39 4.58 3fobB1 THR 23 HB 0.00 0.01 -0.00 -0.04 4.32 4.29 3fobB1 THR 23 HG23 0.01 -0.02 -0.19 -0.04 1.22 0.99 3fobB1 GLY 24 H 0.01 0.20 0.13 -0.55 8.43 8.22 3fobB1 GLY 24 HA2 -0.02 -0.03 0.30 -0.51 4.01 3.74 3fobB1 GLY 24 HA3 -0.03 0.47 0.89 -0.51 4.01 4.82 3fobB1 LYS 25 H 0.01 0.18 0.21 -0.55 8.42 8.27 3fobB1 LYS 25 HA 0.04 0.09 0.56 -0.75 4.32 4.26 3fobB1 LYS 25 HB2 0.26 -0.05 0.08 -0.04 1.87 2.13 3fobB1 LYS 25 HB3 0.09 0.23 0.10 -0.04 1.79 2.17 3fobB1 LYS 25 HG2 0.03 -0.08 0.09 -0.04 1.46 1.46 3fobB1 LYS 25 HG3 0.05 -0.01 0.09 -0.04 1.46 1.56 3fobB1 LYS 25 HD2 0.05 0.15 0.09 -0.04 1.69 1.94 3fobB1 LYS 25 HD3 0.02 -0.04 0.08 -0.04 1.68 1.70 3fobB1 LYS 25 HE2 0.01 -0.07 0.03 -0.04 2.99 2.92 3fobB1 LYS 25 HE3 0.02 -0.04 0.03 -0.04 2.99 2.96 3fobB1 PRO 26 HA 0.03 0.28 0.46 -0.51 4.44 4.71 3fobB1 PRO 26 HB2 -0.03 -0.09 -0.12 -0.04 2.28 2.00 3fobB1 PRO 26 HB3 -0.01 0.03 -0.02 -0.04 2.02 1.97 3fobB1 PRO 26 HG2 -0.02 -0.04 -0.04 -0.04 2.03 1.89 3fobB1 PRO 26 HG3 -0.01 -0.02 0.10 -0.04 2.03 2.06 3fobB1 PRO 26 HD2 0.01 0.29 0.19 -0.04 3.68 4.13 3fobB1 PRO 26 HD3 0.02 0.10 0.33 -0.04 3.65 4.05 3fobB1 VAL 27 H -0.01 0.67 0.33 -0.55 8.24 8.68 3fobB1 VAL 27 HA -0.09 0.17 0.90 -0.75 4.13 4.35 3fobB1 VAL 27 HB -0.09 -0.04 0.11 -0.04 2.12 2.06 3fobB1 VAL 27 HG13 -0.16 -0.03 -0.16 -0.04 0.97 0.58 3fobB1 VAL 27 HG23 -0.25 0.03 -0.19 -0.04 0.95 0.50 3fobB1 VAL 28 H -0.10 0.74 0.28 -0.55 8.24 8.61 3fobB1 VAL 28 HA -0.07 0.25 0.88 -0.75 4.13 4.44 3fobB1 VAL 28 HB -0.08 -0.04 0.09 -0.04 2.12 2.05 3fobB1 VAL 28 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.74 3fobB1 VAL 28 HG23 -0.08 0.01 -0.17 -0.04 0.95 0.67 3fobB1 LEU 29 H -0.20 0.76 0.38 -0.55 8.37 8.76 3fobB1 LEU 29 HA -0.54 0.15 0.79 -0.75 4.35 4.00 3fobB1 LEU 29 HB2 -1.01 -0.05 0.18 -0.04 1.64 0.72 3fobB1 LEU 29 HB3 -3.00 -0.07 -0.01 -0.04 1.64 -1.49 3fobB1 LEU 29 HG -0.42 0.16 -0.14 -0.04 1.64 1.19 3fobB1 LEU 29 HD13 -0.47 -0.03 -0.11 -0.04 0.93 0.28 3fobB1 LEU 29 HD23 -0.61 0.01 -0.24 -0.04 0.89 0.00 3fobB1 ILE 30 H 0.02 0.82 0.38 -0.55 8.25 8.92 3fobB1 ILE 30 HA -0.10 0.08 0.89 -0.75 4.18 4.29 3fobB1 ILE 30 HB 0.10 -0.08 0.22 -0.04 1.89 2.09 3fobB1 ILE 30 HG12 0.16 0.02 -0.32 -0.04 1.49 1.31 3fobB1 ILE 30 HG13 0.03 0.15 -0.19 -0.04 1.21 1.16 3fobB1 ILE 30 HG23 -0.11 0.03 -0.01 -0.04 0.93 0.79 3fobB1 ILE 30 HD13 0.13 -0.01 -0.15 -0.04 0.88 0.81 3fobB1 HIS 31 H 0.09 0.15 0.13 -0.55 8.41 8.23 3fobB1 HIS 31 HA 0.23 0.02 0.31 -0.75 4.63 4.44 3fobB1 HIS 31 HB2 -0.12 -0.06 0.04 -0.04 3.26 3.08 3fobB1 HIS 31 HB3 0.15 -0.00 -0.17 -0.04 3.20 3.13 3fobB1 HIS 31 HD2 -0.04 0.38 0.14 -0.04 6.97 7.41 3fobB1 HIS 31 HE1 -0.33 0.11 -0.25 -0.04 7.75 7.24 3fobB1 GLY 32 H 0.26 -0.01 0.12 -0.55 8.43 8.25 3fobB1 GLY 32 HA2 0.18 0.29 0.75 -0.51 4.01 4.72 3fobB1 GLY 32 HA3 0.48 -0.01 0.30 -0.51 4.01 4.27 3fobB1 TRP 33 H 0.33 0.12 0.18 -0.55 7.97 8.06 3fobB1 TRP 33 HA -0.14 0.08 0.59 -0.75 4.62 4.41 3fobB1 TRP 33 HB2 0.01 0.01 0.09 -0.04 3.23 3.30 3fobB1 TRP 33 HB3 -0.03 -0.03 0.10 -0.04 3.23 3.23 3fobB1 TRP 33 HD1 0.10 -0.01 -0.01 -0.04 7.22 7.26 3fobB1 TRP 33 HE1 0.21 0.35 0.20 -0.04 10.20 10.92 3fobB1 TRP 33 HE3 0.01 -0.06 -0.24 -0.04 7.59 7.26 3fobB1 TRP 33 HZ2 0.06 0.05 -0.06 -0.04 7.44 7.45 3fobB1 TRP 33 HZ3 -1.22 -0.04 -0.07 -0.04 7.13 5.76 3fobB1 TRP 33 HH2 0.09 -0.02 -0.05 -0.04 7.19 7.17 3fobB1 PRO 34 HA -0.49 0.05 0.35 -0.51 4.44 3.84 3fobB1 PRO 34 HB2 -0.38 0.13 0.26 -0.04 2.28 2.24 3fobB1 PRO 34 HB3 -1.53 0.02 0.12 -0.04 2.02 0.59 3fobB1 PRO 34 HG2 -0.54 0.04 0.07 -0.04 2.03 1.55 3fobB1 PRO 34 HG3 -1.84 0.02 -0.00 -0.04 2.03 0.16 3fobB1 PRO 34 HD2 -0.17 0.06 0.13 -0.04 3.68 3.66 3fobB1 PRO 34 HD3 -0.15 0.13 0.01 -0.04 3.65 3.59 3fobB1 LEU 35 H -0.04 0.42 0.04 -0.55 8.37 8.24 3fobB1 LEU 35 HA -0.22 0.20 0.52 -0.75 4.35 4.10 3fobB1 LEU 35 HB2 -0.15 0.04 0.13 -0.04 1.64 1.62 3fobB1 LEU 35 HB3 -0.28 -0.13 0.14 -0.04 1.64 1.33 3fobB1 LEU 35 HG -0.13 0.06 -0.37 -0.04 1.64 1.16 3fobB1 LEU 35 HD13 -0.43 -0.03 -0.06 -0.04 0.93 0.37 3fobB1 LEU 35 HD23 -0.30 0.02 -0.18 -0.04 0.89 0.39 3fobB1 SER 36 H -0.43 0.22 0.23 -0.55 8.46 7.93 3fobB1 SER 36 HA -1.30 0.15 0.43 -0.75 4.49 3.02 3fobB1 SER 36 HB2 -0.18 -0.04 0.18 -0.04 3.95 3.87 3fobB1 SER 36 HB3 -0.23 0.25 -0.15 -0.04 3.93 3.76 3fobB1 GLY 37 H -0.05 0.24 0.06 -0.55 8.43 8.13 3fobB1 GLY 37 HA2 0.37 0.12 0.43 -0.51 4.01 4.42 3fobB1 GLY 37 HA3 0.22 0.13 0.19 -0.51 4.01 4.04 3fobB1 ARG 38 H -0.06 0.07 -0.44 -0.55 8.46 7.48 3fobB1 ARG 38 HA 0.10 0.17 0.38 -0.75 4.34 4.23 3fobB1 ARG 38 HB2 -0.14 -0.00 -0.03 -0.04 1.90 1.69 3fobB1 ARG 38 HB3 0.04 0.05 0.03 -0.04 1.80 1.87 3fobB1 ARG 38 HG2 0.07 0.06 -0.06 -0.04 1.67 1.70 3fobB1 ARG 38 HG3 -0.01 -0.08 -0.05 -0.04 1.67 1.48 3fobB1 ARG 38 HD2 -0.02 0.05 -0.05 -0.04 3.22 3.16 3fobB1 ARG 38 HD3 -0.10 0.02 -0.04 -0.04 3.22 3.06 3fobB1 SER 39 H -0.17 0.38 -0.34 -0.55 8.46 7.78 3fobB1 SER 39 HA -0.14 0.00 0.44 -0.75 4.49 4.04 3fobB1 SER 39 HB2 -0.44 0.00 0.08 -0.04 3.95 3.55 3fobB1 SER 39 HB3 -0.31 0.00 0.13 -0.04 3.93 3.71 3fobB1 TRP 40 H 0.10 0.51 -0.46 -0.55 7.97 7.58 3fobB1 TRP 40 HA -0.00 0.11 0.53 -0.75 4.62 4.51 3fobB1 TRP 40 HB2 0.05 0.20 0.03 -0.04 3.23 3.47 3fobB1 TRP 40 HB3 0.05 -0.06 0.10 -0.04 3.23 3.28 3fobB1 TRP 40 HD1 0.05 0.08 0.05 -0.04 7.22 7.35 3fobB1 TRP 40 HE1 0.06 -0.02 -0.50 -0.04 10.20 9.69 3fobB1 TRP 40 HE3 -0.01 -0.05 -0.06 -0.04 7.59 7.42 3fobB1 TRP 40 HZ2 0.13 0.21 -0.27 -0.04 7.44 7.46 3fobB1 TRP 40 HZ3 0.02 -0.01 -0.13 -0.04 7.13 6.97 3fobB1 TRP 40 HH2 0.25 0.01 -0.21 -0.04 7.19 7.19 3fobB1 GLU 41 H 0.11 0.32 -0.54 -0.55 8.60 7.94 3fobB1 GLU 41 HA 0.07 0.05 0.31 -0.75 4.29 3.96 3fobB1 GLU 41 HB2 0.06 0.15 0.12 -0.04 2.09 2.37 3fobB1 GLU 41 HB3 -0.04 -0.04 0.04 -0.04 1.99 1.92 3fobB1 GLU 41 HG2 -0.44 0.00 -0.21 -0.04 2.34 1.65 3fobB1 GLU 41 HG3 -0.10 -0.00 0.05 -0.04 2.34 2.25 3fobB1 TYR 42 H 0.24 0.10 -0.36 -0.55 8.29 7.72 3fobB1 TYR 42 HA 0.05 0.15 0.47 -0.75 4.56 4.48 3fobB1 TYR 42 HB2 -0.01 0.08 0.03 -0.04 3.06 3.13 3fobB1 TYR 42 HB3 0.02 -0.02 0.10 -0.04 2.98 3.04 3fobB1 TYR 42 HD2 -0.02 -0.01 0.02 -0.04 7.15 7.09 3fobB1 TYR 42 HE2 -0.26 -0.03 0.01 -0.04 6.85 6.53 3fobB1 GLN 43 H 0.27 0.38 -0.24 -0.55 8.47 8.33 3fobB1 GLN 43 HA 0.22 0.12 0.68 -0.75 4.36 4.64 3fobB1 GLN 43 HB2 0.44 0.05 0.08 -0.04 2.15 2.68 3fobB1 GLN 43 HB3 0.22 0.03 -0.10 -0.04 2.02 2.13 3fobB1 GLN 43 HG2 0.56 -0.00 -0.10 -0.04 2.40 2.82 3fobB1 GLN 43 HG3 0.40 0.03 -0.09 -0.04 2.39 2.70 3fobB1 GLN 43 HE21 -0.01 0.38 -0.04 -0.04 6.97 7.27 3fobB1 GLN 43 HE22 0.22 0.03 -0.15 -0.04 7.69 7.75 3fobB1 VAL 44 H 0.19 0.34 -0.03 -0.55 8.24 8.19 3fobB1 VAL 44 HA 0.11 0.04 0.23 -0.75 4.13 3.75 3fobB1 VAL 44 HB 0.12 0.08 0.05 -0.04 2.12 2.32 3fobB1 VAL 44 HG13 0.15 0.00 -0.16 -0.04 0.97 0.93 3fobB1 VAL 44 HG23 0.19 0.03 -0.06 -0.04 0.95 1.07 3fobB1 PRO 45 HA 0.05 0.06 0.31 -0.51 4.44 4.35 3fobB1 PRO 45 HB2 0.05 0.04 -0.04 -0.04 2.28 2.29 3fobB1 PRO 45 HB3 0.02 0.02 0.03 -0.04 2.02 2.06 3fobB1 PRO 45 HG2 0.02 0.06 0.02 -0.04 2.03 2.09 3fobB1 PRO 45 HG3 0.01 0.02 0.03 -0.04 2.03 2.05 3fobB1 PRO 45 HD2 0.08 0.12 -0.32 -0.04 3.68 3.52 3fobB1 PRO 45 HD3 0.06 0.11 0.06 -0.04 3.65 3.84 3fobB1 ALA 46 H 0.10 0.24 -0.29 -0.55 8.40 7.90 3fobB1 ALA 46 HA 0.08 0.03 0.32 -0.75 4.34 4.01 3fobB1 ALA 46 HB3 0.11 0.03 0.05 -0.04 1.41 1.56 3fobB1 LEU 47 H 0.11 0.47 -0.20 -0.55 8.37 8.21 3fobB1 LEU 47 HA 0.20 0.05 0.38 -0.75 4.35 4.23 3fobB1 LEU 47 HB2 0.09 0.09 0.02 -0.04 1.64 1.80 3fobB1 LEU 47 HB3 0.10 0.03 -0.15 -0.04 1.64 1.58 3fobB1 LEU 47 HG 0.10 -0.01 -0.03 -0.04 1.64 1.66 3fobB1 LEU 47 HD13 -0.00 -0.03 -0.19 -0.04 0.93 0.66 3fobB1 LEU 47 HD23 -0.05 0.00 -0.13 -0.04 0.89 0.67 3fobB1 VAL 48 H 0.10 0.51 -0.07 -0.55 8.24 8.22 3fobB1 VAL 48 HA 0.09 0.41 0.49 -0.75 4.13 4.37 3fobB1 VAL 48 HB 0.06 -0.02 0.10 -0.04 2.12 2.22 3fobB1 VAL 48 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.90 3fobB1 VAL 48 HG23 0.11 0.05 -0.05 -0.04 0.95 1.01 3fobB1 GLU 49 H 0.06 0.60 -0.11 -0.55 8.60 8.61 3fobB1 GLU 49 HA 0.02 0.00 0.43 -0.75 4.29 3.98 3fobB1 GLU 49 HB2 0.03 0.00 0.11 -0.04 2.09 2.19 3fobB1 GLU 49 HB3 0.05 0.14 0.19 -0.04 1.99 2.34 3fobB1 GLU 49 HG2 0.03 0.00 -0.12 -0.04 2.34 2.21 3fobB1 GLU 49 HG3 0.02 0.00 0.02 -0.04 2.34 2.35 3fobB1 ALA 50 H 0.09 0.40 -0.39 -0.55 8.40 7.95 3fobB1 ALA 50 HA 0.01 0.04 0.61 -0.75 4.34 4.25 3fobB1 ALA 50 HB3 0.19 0.00 0.09 -0.04 1.41 1.65 3fobB1 GLY 51 H -0.03 0.36 -0.33 -0.55 8.43 7.88 3fobB1 GLY 51 HA2 -0.10 0.02 0.28 -0.51 4.01 3.70 3fobB1 GLY 51 HA3 -0.23 0.04 0.54 -0.51 4.01 3.85 3fobB1 TYR 52 H 0.02 0.32 0.14 -0.55 8.29 8.22 3fobB1 TYR 52 HA 0.00 0.11 0.82 -0.75 4.56 4.74 3fobB1 TYR 52 HB2 0.01 -0.12 -0.23 -0.04 3.06 2.68 3fobB1 TYR 52 HB3 -0.00 0.14 -0.10 -0.04 2.98 2.97 3fobB1 TYR 52 HD2 0.00 0.11 -0.07 -0.04 7.15 7.16 3fobB1 TYR 52 HE2 -0.01 -0.01 -0.10 -0.04 6.85 6.69 3fobB1 ARG 53 H 0.13 0.56 -0.26 -0.55 8.46 8.34 3fobB1 ARG 53 HA 0.07 0.20 0.49 -0.75 4.34 4.35 3fobB1 ARG 53 HB2 0.04 -0.11 -0.38 -0.04 1.90 1.41 3fobB1 ARG 53 HB3 0.05 -0.00 -0.32 -0.04 1.80 1.49 3fobB1 ARG 53 HG2 0.02 -0.12 -0.47 -0.04 1.67 1.06 3fobB1 ARG 53 HG3 0.04 0.20 -0.32 -0.04 1.67 1.55 3fobB1 ARG 53 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.11 3fobB1 ARG 53 HD3 0.01 -0.03 -0.13 -0.04 3.22 3.03 3fobB1 VAL 54 H 0.08 0.72 0.21 -0.55 8.24 8.69 3fobB1 VAL 54 HA 0.00 0.28 1.08 -0.75 4.13 4.73 3fobB1 VAL 54 HB 0.10 -0.05 0.10 -0.04 2.12 2.23 3fobB1 VAL 54 HG13 -0.01 -0.03 -0.19 -0.04 0.97 0.70 3fobB1 VAL 54 HG23 0.07 0.04 -0.27 -0.04 0.95 0.75 3fobB1 ILE 55 H -0.04 0.67 0.36 -0.55 8.25 8.69 3fobB1 ILE 55 HA -0.01 0.42 1.16 -0.75 4.18 5.00 3fobB1 ILE 55 HB -0.03 -0.07 0.11 -0.04 1.89 1.86 3fobB1 ILE 55 HG12 -0.00 0.03 -0.07 -0.04 1.49 1.40 3fobB1 ILE 55 HG13 -0.00 0.03 -0.26 -0.04 1.21 0.94 3fobB1 ILE 55 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 3fobB1 ILE 55 HD13 -0.03 0.00 -0.19 -0.04 0.88 0.62 3fobB1 THR 56 H 0.04 0.49 0.32 -0.55 8.28 8.58 3fobB1 THR 56 HA 0.05 0.29 1.02 -0.75 4.39 4.99 3fobB1 THR 56 HB 0.23 -0.06 0.20 -0.04 4.32 4.65 3fobB1 THR 56 HG23 0.05 0.02 -0.07 -0.04 1.22 1.17 3fobB1 TYR 57 H 0.13 0.36 0.30 -0.55 8.29 8.53 3fobB1 TYR 57 HA 0.23 0.21 0.88 -0.75 4.56 5.12 3fobB1 TYR 57 HB2 0.17 0.17 0.09 -0.04 3.06 3.45 3fobB1 TYR 57 HB3 0.10 0.05 -0.19 -0.04 2.98 2.91 3fobB1 TYR 57 HD2 0.09 0.10 -0.31 -0.04 7.15 6.99 3fobB1 TYR 57 HE2 0.04 -0.03 -0.16 -0.04 6.85 6.66 3fobB1 ASP 58 H 0.45 0.77 0.30 -0.55 8.40 9.37 3fobB1 ASP 58 HA 0.35 -0.05 0.90 -0.75 4.63 5.07 3fobB1 ASP 58 HB2 0.30 0.02 0.24 -0.04 2.71 3.24 3fobB1 ASP 58 HB3 0.22 0.23 -0.07 -0.04 2.70 3.04 3fobB1 ARG 59 H 0.53 0.06 0.05 -0.55 8.46 8.54 3fobB1 ARG 59 HA 0.32 0.02 0.43 -0.75 4.34 4.36 3fobB1 ARG 59 HB2 -0.32 -0.00 0.05 -0.04 1.90 1.59 3fobB1 ARG 59 HB3 0.05 -0.00 -0.01 -0.04 1.80 1.79 3fobB1 ARG 59 HG2 0.18 0.26 -0.11 -0.04 1.67 1.96 3fobB1 ARG 59 HG3 -0.17 -0.07 0.04 -0.04 1.67 1.43 3fobB1 ARG 59 HD2 -0.47 0.01 -0.10 -0.04 3.22 2.62 3fobB1 ARG 59 HD3 -1.55 -0.05 -0.07 -0.04 3.22 1.51 3fobB1 ARG 60 H 0.36 0.04 0.14 -0.55 8.46 8.44 3fobB1 ARG 60 HA 0.27 0.11 0.47 -0.75 4.34 4.43 3fobB1 ARG 60 HB2 0.16 0.04 0.02 -0.04 1.90 2.08 3fobB1 ARG 60 HB3 0.22 0.00 0.10 -0.04 1.80 2.09 3fobB1 ARG 60 HG2 0.53 -0.07 0.01 -0.04 1.67 2.10 3fobB1 ARG 60 HG3 0.48 -0.01 -0.19 -0.04 1.67 1.91 3fobB1 ARG 60 HD2 -0.21 0.03 -0.24 -0.04 3.22 2.76 3fobB1 ARG 60 HD3 -0.27 0.07 -0.14 -0.04 3.22 2.83 3fobB1 GLY 61 H 0.21 0.77 0.28 -0.55 8.43 9.14 3fobB1 GLY 61 HA2 0.04 -0.03 0.47 -0.51 4.01 3.98 3fobB1 GLY 61 HA3 0.04 -0.02 0.68 -0.51 4.01 4.20 3fobB1 PHE 62 H 0.25 0.48 -0.13 -0.55 8.34 8.39 3fobB1 PHE 62 HA -0.01 0.17 0.85 -0.75 4.62 4.88 3fobB1 PHE 62 HB2 0.21 -0.04 -0.09 -0.04 3.15 3.19 3fobB1 PHE 62 HB3 0.00 0.21 0.05 -0.04 3.06 3.28 3fobB1 PHE 62 HD2 0.06 0.23 -0.26 -0.04 7.28 7.27 3fobB1 PHE 62 HE2 0.01 -0.00 -0.08 -0.04 7.38 7.27 3fobB1 PHE 62 HZ 0.22 0.01 -0.29 -0.04 7.32 7.22 3fobB1 GLY 63 H 0.03 0.29 0.14 -0.55 8.43 8.34 3fobB1 GLY 63 HA2 -0.11 0.05 0.33 -0.51 4.01 3.78 3fobB1 GLY 63 HA3 -0.05 -0.21 0.45 -0.51 4.01 3.70 3fobB1 LYS 64 H -0.11 -0.01 0.24 -0.55 8.42 7.99 3fobB1 LYS 64 HA -0.11 0.25 0.67 -0.75 4.32 4.38 3fobB1 LYS 64 HB2 -0.97 -0.07 0.11 -0.04 1.87 0.91 3fobB1 LYS 64 HB3 -0.39 0.05 0.15 -0.04 1.79 1.55 3fobB1 LYS 64 HG2 -0.25 0.10 -0.09 -0.04 1.46 1.18 3fobB1 LYS 64 HG3 -0.34 -0.15 -0.12 -0.04 1.46 0.80 3fobB1 LYS 64 HD2 -1.14 -0.03 -0.03 -0.04 1.69 0.45 3fobB1 LYS 64 HD3 -0.43 0.05 -0.02 -0.04 1.68 1.24 3fobB1 LYS 64 HE2 -0.16 0.04 -0.05 -0.04 2.99 2.79 3fobB1 LYS 64 HE3 -0.21 -0.07 -0.06 -0.04 2.99 2.62 3fobB1 SER 65 H 0.09 0.43 -0.07 -0.55 8.46 8.36 3fobB1 SER 65 HA 0.17 0.06 0.50 -0.75 4.49 4.46 3fobB1 SER 65 HB2 0.22 0.18 0.06 -0.04 3.95 4.37 3fobB1 SER 65 HB3 0.21 0.01 0.23 -0.04 3.93 4.33 3fobB1 SER 66 H 0.13 0.58 0.36 -0.55 8.46 8.98 3fobB1 SER 66 HA 0.07 0.09 0.46 -0.75 4.49 4.36 3fobB1 SER 66 HB2 0.10 -0.05 0.18 -0.04 3.95 4.14 3fobB1 SER 66 HB3 0.08 0.00 0.12 -0.04 3.93 4.09 3fobB1 GLN 67 H 0.08 0.15 0.08 -0.55 8.47 8.22 3fobB1 GLN 67 HA 0.14 0.09 0.95 -0.75 4.36 4.78 3fobB1 GLN 67 HB2 0.06 -0.02 0.23 -0.04 2.15 2.37 3fobB1 GLN 67 HB3 0.06 -0.06 0.19 -0.04 2.02 2.17 3fobB1 GLN 67 HG2 -0.01 -0.01 -0.19 -0.04 2.40 2.15 3fobB1 GLN 67 HG3 0.01 0.08 -0.17 -0.04 2.39 2.27 3fobB1 GLN 67 HE21 -0.09 0.47 0.06 -0.04 6.97 7.37 3fobB1 GLN 67 HE22 -0.07 0.05 -0.13 -0.04 7.69 7.49 3fobB1 PRO 68 HA 0.16 0.12 0.47 -0.51 4.44 4.68 3fobB1 PRO 68 HB2 0.05 -0.13 0.05 -0.04 2.28 2.21 3fobB1 PRO 68 HB3 0.07 0.07 0.02 -0.04 2.02 2.14 3fobB1 PRO 68 HG2 -0.18 0.09 -0.15 -0.04 2.03 1.74 3fobB1 PRO 68 HG3 -0.03 0.04 -0.05 -0.04 2.03 1.95 3fobB1 PRO 68 HD2 0.20 0.11 -0.03 -0.04 3.68 3.92 3fobB1 PRO 68 HD3 0.11 0.06 -0.34 -0.04 3.65 3.43 3fobB1 TRP 69 H 0.33 0.13 0.16 -0.55 7.97 8.05 3fobB1 TRP 69 HA 0.16 0.15 0.68 -0.75 4.62 4.85 3fobB1 TRP 69 HB2 0.04 0.05 0.13 -0.04 3.23 3.41 3fobB1 TRP 69 HB3 0.04 -0.01 0.07 -0.04 3.23 3.28 3fobB1 TRP 69 HD1 0.03 -0.02 -0.08 -0.04 7.22 7.11 3fobB1 TRP 69 HE1 0.03 0.00 0.00 -0.04 10.20 10.19 3fobB1 TRP 69 HE3 0.05 0.05 0.01 -0.04 7.59 7.66 3fobB1 TRP 69 HZ2 0.02 0.01 0.02 -0.04 7.44 7.45 3fobB1 TRP 69 HZ3 0.01 0.01 0.04 -0.04 7.13 7.16 3fobB1 TRP 69 HH2 0.01 0.02 0.03 -0.04 7.19 7.21 3fobB1 GLU 70 H 0.08 0.11 -0.01 -0.55 8.60 8.23 3fobB1 GLU 70 HA -0.08 0.00 0.85 -0.75 4.29 4.31 3fobB1 GLU 70 HB2 0.05 0.00 0.01 -0.04 2.09 2.10 3fobB1 GLU 70 HB3 -0.03 0.00 0.11 -0.04 1.99 2.03 3fobB1 GLU 70 HG2 0.29 -0.06 -0.39 -0.04 2.34 2.13 3fobB1 GLU 70 HG3 0.15 0.00 -0.06 -0.04 2.34 2.38 3fobB1 GLY 71 H -0.16 0.17 0.08 -0.55 8.43 7.98 3fobB1 GLY 71 HA2 -0.20 0.01 0.28 -0.51 4.01 3.59 3fobB1 GLY 71 HA3 -0.27 0.25 0.61 -0.51 4.01 4.08 3fobB1 TYR 72 H -0.22 0.06 -0.22 -0.55 8.29 7.37 3fobB1 TYR 72 HA -0.52 0.19 0.43 -0.75 4.56 3.91 3fobB1 TYR 72 HB2 -0.08 -0.02 0.06 -0.04 3.06 2.97 3fobB1 TYR 72 HB3 0.13 0.04 0.01 -0.04 2.98 3.12 3fobB1 TYR 72 HD2 0.20 0.03 -0.18 -0.04 7.15 7.16 3fobB1 TYR 72 HE2 0.05 0.20 -0.44 -0.04 6.85 6.62 3fobB1 GLU 73 H -0.88 0.58 -0.14 -0.55 8.60 7.62 3fobB1 GLU 73 HA -0.26 0.17 0.39 -0.75 4.29 3.83 3fobB1 GLU 73 HB2 -0.08 -0.10 0.07 -0.04 2.09 1.94 3fobB1 GLU 73 HB3 -0.10 0.18 0.09 -0.04 1.99 2.12 3fobB1 GLU 73 HG2 -0.09 0.10 -0.11 -0.04 2.34 2.20 3fobB1 GLU 73 HG3 -0.18 -0.10 -0.48 -0.04 2.34 1.54 3fobB1 TYR 74 H 0.16 0.24 0.10 -0.55 8.29 8.23 3fobB1 TYR 74 HA 0.35 0.07 0.17 -0.75 4.56 4.39 3fobB1 TYR 74 HB2 0.18 0.04 0.05 -0.04 3.06 3.30 3fobB1 TYR 74 HB3 0.31 0.08 -0.07 -0.04 2.98 3.27 3fobB1 TYR 74 HD2 0.32 0.01 -0.15 -0.04 7.15 7.30 3fobB1 TYR 74 HE2 0.31 0.09 -0.31 -0.04 6.85 6.89 3fobB1 ASP 75 H 0.08 0.08 -0.14 -0.55 8.40 7.88 3fobB1 ASP 75 HA 0.12 0.16 0.55 -0.75 4.63 4.71 3fobB1 ASP 75 HB2 0.00 -0.09 0.05 -0.04 2.71 2.63 3fobB1 ASP 75 HB3 0.03 0.09 -0.03 -0.04 2.70 2.75 3fobB1 THR 76 H -0.07 0.08 -0.19 -0.55 8.28 7.54 3fobB1 THR 76 HA 0.04 0.09 0.48 -0.75 4.39 4.25 3fobB1 THR 76 HB -0.26 0.25 0.23 -0.04 4.32 4.49 3fobB1 THR 76 HG23 -0.04 -0.00 0.01 -0.04 1.22 1.14 3fobB1 PHE 77 H -0.11 0.58 0.07 -0.55 8.34 8.32 3fobB1 PHE 77 HA 0.12 0.05 0.35 -0.75 4.62 4.39 3fobB1 PHE 77 HB2 0.13 -0.06 -0.00 -0.04 3.15 3.17 3fobB1 PHE 77 HB3 0.17 -0.01 -0.06 -0.04 3.06 3.12 3fobB1 PHE 77 HD2 -0.34 -0.06 -0.15 -0.04 7.28 6.69 3fobB1 PHE 77 HE2 0.05 0.05 -0.16 -0.04 7.38 7.28 3fobB1 PHE 77 HZ 0.34 0.04 -0.11 -0.04 7.32 7.55 3fobB1 THR 78 H 0.35 0.57 -0.29 -0.55 8.28 8.37 3fobB1 THR 78 HA 0.35 0.04 0.53 -0.75 4.39 4.56 3fobB1 THR 78 HB 0.34 0.11 0.10 -0.04 4.32 4.83 3fobB1 THR 78 HG23 0.45 0.02 -0.19 -0.04 1.22 1.45 3fobB1 SER 79 H 0.23 0.49 -0.09 -0.55 8.46 8.55 3fobB1 SER 79 HA 0.17 0.00 0.49 -0.75 4.49 4.40 3fobB1 SER 79 HB2 0.17 0.00 0.12 -0.04 3.95 4.20 3fobB1 SER 79 HB3 0.12 0.00 0.19 -0.04 3.93 4.20 3fobB1 ASP 80 H 0.16 0.63 -0.17 -0.55 8.40 8.47 3fobB1 ASP 80 HA 0.04 0.07 0.42 -0.75 4.63 4.41 3fobB1 ASP 80 HB2 0.20 0.13 0.13 -0.04 2.71 3.13 3fobB1 ASP 80 HB3 0.09 -0.03 -0.06 -0.04 2.70 2.66 3fobB1 LEU 81 H 0.14 0.41 -0.18 -0.55 8.37 8.19 3fobB1 LEU 81 HA -0.27 0.01 0.38 -0.75 4.35 3.72 3fobB1 LEU 81 HB2 0.15 -0.04 0.07 -0.04 1.64 1.78 3fobB1 LEU 81 HB3 0.19 0.11 0.18 -0.04 1.64 2.07 3fobB1 LEU 81 HG -0.15 0.04 -0.29 -0.04 1.64 1.19 3fobB1 LEU 81 HD13 -0.09 -0.02 -0.08 -0.04 0.93 0.70 3fobB1 LEU 81 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.78 3fobB1 HIS 82 H 0.12 0.69 -0.09 -0.55 8.41 8.59 3fobB1 HIS 82 HA 0.02 -0.01 0.36 -0.75 4.63 4.24 3fobB1 HIS 82 HB2 -0.85 0.02 0.09 -0.04 3.26 2.49 3fobB1 HIS 82 HB3 -0.34 0.06 0.19 -0.04 3.20 3.07 3fobB1 HIS 82 HD2 -0.15 -0.02 -0.04 -0.04 6.97 6.72 3fobB1 HIS 82 HE1 -0.03 0.02 -0.02 -0.04 7.75 7.68 3fobB1 GLN 83 H -0.06 0.52 -0.25 -0.55 8.47 8.13 3fobB1 GLN 83 HA -0.25 -0.01 0.37 -0.75 4.36 3.72 3fobB1 GLN 83 HB2 -0.08 0.11 0.11 -0.04 2.15 2.25 3fobB1 GLN 83 HB3 -0.08 0.00 0.03 -0.04 2.02 1.92 3fobB1 GLN 83 HG2 -0.02 0.03 0.12 -0.04 2.40 2.49 3fobB1 GLN 83 HG3 0.00 -0.04 0.02 -0.04 2.39 2.34 3fobB1 GLN 83 HE21 -0.03 -0.02 0.02 -0.04 6.97 6.89 3fobB1 GLN 83 HE22 -0.12 -0.02 0.01 -0.04 7.69 7.51 3fobB1 LEU 84 H -0.19 0.48 -0.16 -0.55 8.37 7.95 3fobB1 LEU 84 HA -0.26 0.02 0.45 -0.75 4.35 3.81 3fobB1 LEU 84 HB2 -0.35 0.00 0.04 -0.04 1.64 1.29 3fobB1 LEU 84 HB3 -0.36 0.12 0.11 -0.04 1.64 1.47 3fobB1 LEU 84 HG -0.36 -0.00 -0.29 -0.04 1.64 0.94 3fobB1 LEU 84 HD13 -0.71 0.00 -0.06 -0.04 0.93 0.11 3fobB1 LEU 84 HD23 -0.47 -0.02 -0.15 -0.04 0.89 0.21 3fobB1 LEU 85 H -0.20 0.52 -0.16 -0.55 8.37 7.98 3fobB1 LEU 85 HA -0.16 0.01 0.29 -0.75 4.35 3.74 3fobB1 LEU 85 HB2 -0.09 0.07 0.05 -0.04 1.64 1.63 3fobB1 LEU 85 HB3 -0.10 -0.00 -0.02 -0.04 1.64 1.47 3fobB1 LEU 85 HG -0.22 0.19 -0.09 -0.04 1.64 1.48 3fobB1 LEU 85 HD13 -0.40 -0.01 -0.15 -0.04 0.93 0.32 3fobB1 LEU 85 HD23 -0.19 -0.03 -0.13 -0.04 0.89 0.50 3fobB1 GLU 86 H -0.23 0.57 -0.13 -0.55 8.60 8.27 3fobB1 GLU 86 HA -0.12 0.03 0.48 -0.75 4.29 3.92 3fobB1 GLU 86 HB2 -0.28 0.08 0.17 -0.04 2.09 2.02 3fobB1 GLU 86 HB3 -0.18 -0.05 -0.01 -0.04 1.99 1.71 3fobB1 GLU 86 HG2 -0.61 0.16 0.08 -0.04 2.34 1.93 3fobB1 GLU 86 HG3 -0.71 -0.08 -0.03 -0.04 2.34 1.48 3fobB1 GLN 87 H -0.16 0.72 -0.02 -0.55 8.47 8.47 3fobB1 GLN 87 HA -0.08 0.00 0.45 -0.75 4.36 3.98 3fobB1 GLN 87 HB2 -0.15 0.09 0.15 -0.04 2.15 2.20 3fobB1 GLN 87 HB3 -0.08 -0.07 0.03 -0.04 2.02 1.86 3fobB1 GLN 87 HG2 -0.06 -0.08 0.07 -0.04 2.40 2.29 3fobB1 GLN 87 HG3 -0.11 0.18 0.15 -0.04 2.39 2.56 3fobB1 GLN 87 HE21 -0.03 0.45 0.09 -0.04 6.97 7.44 3fobB1 GLN 87 HE22 -0.06 -0.08 0.04 -0.04 7.69 7.54 3fobB1 LEU 88 H -0.15 0.49 -0.25 -0.55 8.37 7.91 3fobB1 LEU 88 HA -0.07 0.09 0.59 -0.75 4.35 4.21 3fobB1 LEU 88 HB2 -0.15 0.02 0.04 -0.04 1.64 1.50 3fobB1 LEU 88 HB3 -0.09 -0.04 0.05 -0.04 1.64 1.52 3fobB1 LEU 88 HG -0.29 0.06 -0.03 -0.04 1.64 1.33 3fobB1 LEU 88 HD13 -0.39 -0.03 -0.11 -0.04 0.93 0.36 3fobB1 LEU 88 HD23 -0.04 0.00 -0.07 -0.04 0.89 0.74 3fobB1 GLU 89 H -0.08 0.29 -0.67 -0.55 8.60 7.59 3fobB1 GLU 89 HA -0.05 0.03 0.32 -0.75 4.29 3.84 3fobB1 GLU 89 HB2 -0.03 0.07 -0.00 -0.04 2.09 2.09 3fobB1 GLU 89 HB3 -0.02 -0.10 0.18 -0.04 1.99 2.01 3fobB1 GLU 89 HG2 -0.03 0.02 0.08 -0.04 2.34 2.36 3fobB1 GLU 89 HG3 -0.04 0.13 -0.14 -0.04 2.34 2.25 3fobB1 LEU 90 H -0.07 0.39 -0.07 -0.55 8.37 8.07 3fobB1 LEU 90 HA -0.03 0.12 0.39 -0.75 4.35 4.08 3fobB1 LEU 90 HB2 -0.07 -0.07 -0.02 -0.04 1.64 1.44 3fobB1 LEU 90 HB3 -0.05 0.01 -0.06 -0.04 1.64 1.50 3fobB1 LEU 90 HG -0.09 0.01 -0.09 -0.04 1.64 1.43 3fobB1 LEU 90 HD13 -0.11 -0.03 -0.12 -0.04 0.93 0.63 3fobB1 LEU 90 HD23 -0.05 0.04 -0.11 -0.04 0.89 0.73 3fobB1 GLN 91 H -0.02 0.26 0.24 -0.55 8.47 8.41 3fobB1 GLN 91 HA -0.01 0.00 0.94 -0.75 4.36 4.54 3fobB1 GLN 91 HB2 -0.00 0.00 0.07 -0.04 2.15 2.18 3fobB1 GLN 91 HB3 -0.01 0.00 -0.12 -0.04 2.02 1.85 3fobB1 GLN 91 HG2 -0.01 0.01 0.07 -0.04 2.40 2.44 3fobB1 GLN 91 HG3 -0.00 0.02 -0.24 -0.04 2.39 2.13 3fobB1 GLN 91 HE21 -0.00 -0.05 -0.02 -0.04 6.97 6.86 3fobB1 GLN 91 HE22 0.00 0.02 -0.03 -0.04 7.69 7.64 3fobB1 ASN 92 H -0.00 0.19 0.07 -0.55 8.53 8.24 3fobB1 ASN 92 HA -0.00 0.03 0.22 -0.75 4.76 4.25 3fobB1 ASN 92 HB2 0.01 0.16 0.15 -0.04 2.88 3.16 3fobB1 ASN 92 HB3 0.00 0.02 0.20 -0.04 2.79 2.98 3fobB1 ASN 92 HD21 0.00 -0.01 -0.00 -0.04 7.03 6.98 3fobB1 ASN 92 HD22 -0.00 0.05 0.02 -0.04 7.74 7.77 3fobB1 VAL 93 H -0.02 0.53 0.14 -0.55 8.24 8.34 3fobB1 VAL 93 HA -0.03 0.30 0.32 -0.75 4.13 3.97 3fobB1 VAL 93 HB -0.07 -0.05 -0.04 -0.04 2.12 1.92 3fobB1 VAL 93 HG13 -0.10 -0.05 -0.38 -0.04 0.97 0.40 3fobB1 VAL 93 HG23 -0.06 -0.00 -0.23 -0.04 0.95 0.62 3fobB1 THR 94 H -0.06 0.63 0.35 -0.55 8.28 8.65 3fobB1 THR 94 HA -0.03 0.40 0.93 -0.75 4.39 4.93 3fobB1 THR 94 HB -0.10 -0.05 0.17 -0.04 4.32 4.30 3fobB1 THR 94 HG23 0.04 -0.03 -0.35 -0.04 1.22 0.83 3fobB1 LEU 95 H -0.05 0.50 0.22 -0.55 8.37 8.50 3fobB1 LEU 95 HA -0.09 0.16 0.85 -0.75 4.35 4.52 3fobB1 LEU 95 HB2 -0.08 -0.03 0.18 -0.04 1.64 1.68 3fobB1 LEU 95 HB3 -0.08 -0.04 -0.05 -0.04 1.64 1.43 3fobB1 LEU 95 HG -0.13 0.05 -0.11 -0.04 1.64 1.40 3fobB1 LEU 95 HD13 -0.17 -0.01 -0.08 -0.04 0.93 0.63 3fobB1 LEU 95 HD23 -0.19 0.00 -0.12 -0.04 0.89 0.55 3fobB1 VAL 96 H -0.11 0.83 0.32 -0.55 8.24 8.73 3fobB1 VAL 96 HA -0.06 0.20 0.96 -0.75 4.13 4.47 3fobB1 VAL 96 HB -0.31 -0.05 0.08 -0.04 2.12 1.80 3fobB1 VAL 96 HG13 0.10 -0.03 -0.21 -0.04 0.97 0.79 3fobB1 VAL 96 HG23 -0.10 0.03 -0.30 -0.04 0.95 0.54 3fobB1 GLY 97 H -0.03 0.72 0.23 -0.55 8.43 8.80 3fobB1 GLY 97 HA2 0.16 0.18 0.71 -0.51 4.01 4.55 3fobB1 GLY 97 HA3 0.05 0.02 -0.15 -0.51 4.01 3.42 3fobB1 PHE 98 H 0.49 0.76 0.20 -0.55 8.34 9.24 3fobB1 PHE 98 HA 0.16 0.34 0.87 -0.75 4.62 5.24 3fobB1 PHE 98 HB2 0.31 -0.05 -0.03 -0.04 3.15 3.34 3fobB1 PHE 98 HB3 0.14 -0.02 0.10 -0.04 3.06 3.24 3fobB1 PHE 98 HD2 -0.02 -0.09 -0.12 -0.04 7.28 7.01 3fobB1 PHE 98 HE2 -0.22 -0.01 -0.01 -0.04 7.38 7.10 3fobB1 PHE 98 HZ -1.05 0.00 -0.21 -0.04 7.32 6.02 3fobB1 SER 99 H -0.64 0.54 -0.11 -0.55 8.46 7.71 3fobB1 SER 99 HA -0.23 0.27 0.41 -0.75 4.49 4.18 3fobB1 SER 99 HB2 -0.94 0.00 0.02 -0.04 3.95 2.99 3fobB1 SER 99 HB3 -0.06 -0.02 0.14 -0.04 3.93 3.95 3fobB1 GLY 101 HA2 0.09 -0.12 0.24 -0.51 4.01 3.72 3fobB1 GLY 101 HA3 0.11 0.15 0.09 -0.51 4.01 3.85 3fobB1 GLY 102 H 0.07 0.67 0.13 -0.55 8.43 8.76 3fobB1 GLY 102 HA2 0.08 0.05 0.52 -0.51 4.01 4.15 3fobB1 GLY 102 HA3 0.18 0.05 0.32 -0.51 4.01 4.05 3fobB1 GLY 103 H -0.03 0.24 -0.27 -0.55 8.43 7.82 3fobB1 GLY 103 HA2 -1.38 0.08 0.46 -0.51 4.01 2.65 3fobB1 GLY 103 HA3 -0.69 0.06 0.16 -0.51 4.01 3.03 3fobB1 GLU 104 H 0.26 0.19 -0.25 -0.55 8.60 8.26 3fobB1 GLU 104 HA 0.37 0.02 0.43 -0.75 4.29 4.36 3fobB1 GLU 104 HB2 0.20 0.16 0.03 -0.04 2.09 2.43 3fobB1 GLU 104 HB3 0.25 0.03 -0.13 -0.04 1.99 2.11 3fobB1 GLU 104 HG2 0.32 0.11 -0.15 -0.04 2.34 2.57 3fobB1 GLU 104 HG3 0.48 -0.10 -0.20 -0.04 2.34 2.48 3fobB1 VAL 105 H 0.09 0.35 -0.32 -0.55 8.24 7.82 3fobB1 VAL 105 HA 0.13 0.07 0.44 -0.75 4.13 4.01 3fobB1 VAL 105 HB -0.09 0.07 0.12 -0.04 2.12 2.17 3fobB1 VAL 105 HG13 -0.13 0.01 -0.13 -0.04 0.97 0.68 3fobB1 VAL 105 HG23 -0.06 0.06 -0.09 -0.04 0.95 0.82 3fobB1 ALA 106 H 0.14 0.56 -0.10 -0.55 8.40 8.46 3fobB1 ALA 106 HA 0.63 0.08 0.25 -0.75 4.34 4.55 3fobB1 ALA 106 HB3 -0.05 0.00 0.05 -0.04 1.41 1.37 3fobB1 ARG 107 H 0.18 0.55 -0.23 -0.55 8.46 8.42 3fobB1 ARG 107 HA 0.20 0.04 0.39 -0.75 4.34 4.22 3fobB1 ARG 107 HB2 0.30 -0.03 0.03 -0.04 1.90 2.15 3fobB1 ARG 107 HB3 0.30 0.06 0.04 -0.04 1.80 2.16 3fobB1 ARG 107 HG2 0.25 -0.04 -0.14 -0.04 1.67 1.70 3fobB1 ARG 107 HG3 0.17 0.01 -0.10 -0.04 1.67 1.71 3fobB1 ARG 107 HD2 0.08 -0.04 -0.06 -0.04 3.22 3.16 3fobB1 ARG 107 HD3 0.07 0.02 0.03 -0.04 3.22 3.29 3fobB1 TYR 108 H 0.34 0.50 -0.34 -0.55 8.29 8.23 3fobB1 TYR 108 HA 0.34 -0.03 0.36 -0.75 4.56 4.47 3fobB1 TYR 108 HB2 0.17 0.01 0.09 -0.04 3.06 3.29 3fobB1 TYR 108 HB3 0.12 0.07 0.13 -0.04 2.98 3.26 3fobB1 TYR 108 HD2 0.06 0.02 -0.20 -0.04 7.15 6.99 3fobB1 TYR 108 HE2 0.00 0.01 -0.10 -0.04 6.85 6.72 3fobB1 ILE 109 H 0.23 0.49 -0.17 -0.55 8.25 8.25 3fobB1 ILE 109 HA 0.01 0.12 0.18 -0.75 4.18 3.73 3fobB1 ILE 109 HB -0.34 0.08 0.04 -0.04 1.89 1.62 3fobB1 ILE 109 HG12 -0.00 0.15 -0.01 -0.04 1.49 1.58 3fobB1 ILE 109 HG13 -0.70 -0.04 -0.12 -0.04 1.21 0.32 3fobB1 ILE 109 HG23 -0.60 -0.02 -0.26 -0.04 0.93 0.01 3fobB1 ILE 109 HD13 0.07 -0.02 -0.18 -0.04 0.88 0.71 3fobB1 SER 110 H 0.11 0.38 -0.20 -0.55 8.46 8.20 3fobB1 SER 110 HA 0.01 0.07 0.35 -0.75 4.49 4.16 3fobB1 SER 110 HB2 0.16 0.06 0.16 -0.04 3.95 4.29 3fobB1 SER 110 HB3 0.07 -0.02 0.10 -0.04 3.93 4.04 3fobB1 THR 111 H -0.09 0.54 -0.14 -0.55 8.28 8.04 3fobB1 THR 111 HA -0.25 0.07 0.64 -0.75 4.39 4.09 3fobB1 THR 111 HB -0.47 0.06 0.12 -0.04 4.32 3.99 3fobB1 THR 111 HG23 -0.86 -0.03 -0.10 -0.04 1.22 0.19 3fobB1 TYR 112 H -0.31 0.72 0.12 -0.55 8.29 8.27 3fobB1 TYR 112 HA -0.27 0.13 0.82 -0.75 4.56 4.49 3fobB1 TYR 112 HB2 -1.32 0.10 0.06 -0.04 3.06 1.86 3fobB1 TYR 112 HB3 -0.48 -0.07 0.07 -0.04 2.98 2.46 3fobB1 TYR 112 HD2 -0.60 0.04 0.02 -0.04 7.15 6.56 3fobB1 TYR 112 HE2 -0.23 -0.06 -0.14 -0.04 6.85 6.38 3fobB1 GLY 113 H -0.15 0.31 -0.02 -0.55 8.43 8.03 3fobB1 GLY 113 HA2 -0.06 0.23 0.37 -0.51 4.01 4.04 3fobB1 GLY 113 HA3 -0.04 -0.02 0.48 -0.51 4.01 3.93 3fobB1 THR 114 H 0.00 0.14 0.17 -0.55 8.28 8.04 3fobB1 THR 114 HA 0.08 0.17 0.52 -0.75 4.39 4.40 3fobB1 THR 114 HB -0.00 0.17 0.12 -0.04 4.32 4.57 3fobB1 THR 114 HG23 -0.07 -0.01 -0.14 -0.04 1.22 0.95 3fobB1 ASP 115 H 0.05 0.20 -0.04 -0.55 8.40 8.07 3fobB1 ASP 115 HA 0.03 0.11 0.26 -0.75 4.63 4.28 3fobB1 ASP 115 HB2 0.05 0.03 0.10 -0.04 2.71 2.85 3fobB1 ASP 115 HB3 0.03 0.03 0.06 -0.04 2.70 2.78 3fobB1 ARG 116 H 0.11 0.09 -0.27 -0.55 8.46 7.84 3fobB1 ARG 116 HA 0.03 0.13 0.69 -0.75 4.34 4.43 3fobB1 ARG 116 HB2 0.12 -0.03 -0.07 -0.04 1.90 1.88 3fobB1 ARG 116 HB3 0.01 0.00 -0.01 -0.04 1.80 1.76 3fobB1 ARG 116 HG2 0.03 0.14 0.00 -0.04 1.67 1.80 3fobB1 ARG 116 HG3 0.08 -0.10 -0.09 -0.04 1.67 1.52 3fobB1 ARG 116 HD2 0.08 -0.09 -0.13 -0.04 3.22 3.04 3fobB1 ARG 116 HD3 -0.01 0.11 -0.11 -0.04 3.22 3.17 3fobB1 ILE 117 H 0.05 0.40 -0.46 -0.55 8.25 7.69 3fobB1 ILE 117 HA -0.01 0.09 0.93 -0.75 4.18 4.43 3fobB1 ILE 117 HB 0.03 0.01 -0.00 -0.04 1.89 1.89 3fobB1 ILE 117 HG12 0.17 -0.14 -0.16 -0.04 1.49 1.31 3fobB1 ILE 117 HG13 0.14 0.03 -0.14 -0.04 1.21 1.20 3fobB1 ILE 117 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.64 3fobB1 ILE 117 HD13 -0.16 0.02 -0.37 -0.04 0.88 0.33 3fobB1 GLU 118 H -0.01 0.60 0.15 -0.55 8.60 8.79 3fobB1 GLU 118 HA -0.00 0.12 0.77 -0.75 4.29 4.42 3fobB1 GLU 118 HB2 -0.01 -0.14 -0.02 -0.04 2.09 1.88 3fobB1 GLU 118 HB3 -0.03 0.12 -0.12 -0.04 1.99 1.93 3fobB1 GLU 118 HG2 -0.05 0.01 -0.18 -0.04 2.34 2.08 3fobB1 GLU 118 HG3 -0.02 -0.06 0.06 -0.04 2.34 2.28 3fobB1 LYS 119 H -0.01 0.44 0.30 -0.55 8.42 8.60 3fobB1 LYS 119 HA 0.09 0.28 0.83 -0.75 4.32 4.77 3fobB1 LYS 119 HB2 -0.02 -0.08 -0.06 -0.04 1.87 1.67 3fobB1 LYS 119 HB3 0.10 0.02 -0.03 -0.04 1.79 1.83 3fobB1 LYS 119 HG2 -0.13 0.11 -0.20 -0.04 1.46 1.20 3fobB1 LYS 119 HG3 -0.11 -0.10 -0.42 -0.04 1.46 0.79 3fobB1 LYS 119 HD2 -0.39 -0.04 -0.11 -0.04 1.69 1.12 3fobB1 LYS 119 HD3 -1.09 -0.05 -0.13 -0.04 1.68 0.37 3fobB1 LYS 119 HE2 -0.25 -0.11 -0.06 -0.04 2.99 2.54 3fobB1 LYS 119 HE3 -0.17 -0.03 -0.07 -0.04 2.99 2.68 3fobB1 VAL 120 H 0.24 0.60 0.33 -0.55 8.24 8.87 3fobB1 VAL 120 HA 0.00 0.19 0.86 -0.75 4.13 4.43 3fobB1 VAL 120 HB -0.16 -0.05 0.05 -0.04 2.12 1.92 3fobB1 VAL 120 HG13 0.04 -0.01 -0.21 -0.04 0.97 0.74 3fobB1 VAL 120 HG23 0.33 0.01 -0.12 -0.04 0.95 1.13 3fobB1 VAL 121 H -0.16 0.68 0.37 -0.55 8.24 8.57 3fobB1 VAL 121 HA -0.16 0.28 0.93 -0.75 4.13 4.42 3fobB1 VAL 121 HB -0.05 -0.08 0.12 -0.04 2.12 2.06 3fobB1 VAL 121 HG13 -0.10 -0.03 -0.22 -0.04 0.97 0.58 3fobB1 VAL 121 HG23 -0.05 0.01 -0.26 -0.04 0.95 0.60 3fobB1 PHE 122 H 0.09 0.75 0.34 -0.55 8.34 8.97 3fobB1 PHE 122 HA 0.04 0.17 0.95 -0.75 4.62 5.02 3fobB1 PHE 122 HB2 0.00 0.02 0.22 -0.04 3.15 3.35 3fobB1 PHE 122 HB3 0.01 -0.06 0.04 -0.04 3.06 3.00 3fobB1 PHE 122 HD2 -0.05 -0.01 -0.07 -0.04 7.28 7.12 3fobB1 PHE 122 HE2 -0.16 0.09 -0.07 -0.04 7.38 7.19 3fobB1 PHE 122 HZ -0.32 0.02 -0.17 -0.04 7.32 6.81 3fobB1 ALA 123 H 0.17 0.69 0.15 -0.55 8.40 8.87 3fobB1 ALA 123 HA 0.12 0.42 1.14 -0.75 4.34 5.27 3fobB1 ALA 123 HB3 0.52 -0.01 -0.07 -0.04 1.41 1.81 3fobB1 GLY 124 H -0.23 0.64 0.48 -0.55 8.43 8.77 3fobB1 GLY 124 HA2 -1.36 -0.01 0.48 -0.51 4.01 2.61 3fobB1 GLY 124 HA3 -0.54 0.02 0.50 -0.51 4.01 3.49 3fobB1 ALA 125 H 0.04 0.09 -0.23 -0.55 8.40 7.75 3fobB1 ALA 125 HA -0.08 0.04 0.33 -0.75 4.34 3.88 3fobB1 ALA 125 HB3 0.17 0.02 -0.06 -0.04 1.41 1.50 3fobB1 VAL 126 H 0.01 0.30 0.18 -0.55 8.24 8.18 3fobB1 VAL 126 HA 0.07 0.12 0.26 -0.75 4.13 3.82 3fobB1 VAL 126 HB 0.18 0.08 0.11 -0.04 2.12 2.45 3fobB1 VAL 126 HG13 -0.01 -0.05 0.06 -0.04 0.97 0.93 3fobB1 VAL 126 HG23 0.15 0.01 -0.06 -0.04 0.95 1.01 3fobB1 PRO 127 HA 0.16 0.01 0.27 -0.51 4.44 4.37 3fobB1 PRO 127 HB2 -0.41 0.06 -0.16 -0.04 2.28 1.72 3fobB1 PRO 127 HB3 -0.18 0.04 -0.01 -0.04 2.02 1.82 3fobB1 PRO 127 HG2 -0.22 0.10 -0.14 -0.04 2.03 1.73 3fobB1 PRO 127 HG3 -0.67 0.00 -0.22 -0.04 2.03 1.10 3fobB1 PRO 127 HD2 -0.05 0.09 -0.30 -0.04 3.68 3.38 3fobB1 PRO 127 HD3 -0.07 -0.08 -0.07 -0.04 3.65 3.40 3fobB1 PRO 128 HA 0.03 -0.00 0.25 -0.51 4.44 4.22 3fobB1 PRO 128 HB2 0.09 0.06 -0.07 -0.04 2.28 2.31 3fobB1 PRO 128 HB3 -0.01 0.01 -0.05 -0.04 2.02 1.93 3fobB1 PRO 128 HG2 -0.03 0.06 -0.14 -0.04 2.03 1.88 3fobB1 PRO 128 HG3 -0.12 0.03 -0.29 -0.04 2.03 1.61 3fobB1 PRO 128 HD2 0.04 0.18 0.17 -0.04 3.68 4.03 3fobB1 PRO 128 HD3 -0.07 0.30 0.44 -0.04 3.65 4.27 3fobB1 TYR 129 H 0.20 0.41 -0.05 -0.55 8.29 8.30 3fobB1 TYR 129 HA 0.07 0.14 0.67 -0.75 4.56 4.68 3fobB1 TYR 129 HB2 -0.09 -0.05 -0.19 -0.04 3.06 2.68 3fobB1 TYR 129 HB3 -0.12 0.05 0.01 -0.04 2.98 2.88 3fobB1 TYR 129 HD2 -0.61 0.10 -0.06 -0.04 7.15 6.54 3fobB1 TYR 129 HE2 -0.16 0.03 -0.17 -0.04 6.85 6.50 3fobB1 LEU 130 H 0.22 0.26 0.20 -0.55 8.37 8.50 3fobB1 LEU 130 HA 0.07 0.14 0.20 -0.75 4.35 4.01 3fobB1 LEU 130 HB2 0.17 0.11 0.21 -0.04 1.64 2.09 3fobB1 LEU 130 HB3 0.14 0.10 0.27 -0.04 1.64 2.10 3fobB1 LEU 130 HG 0.04 -0.18 0.16 -0.04 1.64 1.62 3fobB1 LEU 130 HD13 0.07 0.03 0.07 -0.04 0.93 1.06 3fobB1 LEU 130 HD23 0.13 -0.01 -0.01 -0.04 0.89 0.96 3fobB1 TYR 131 H -0.18 0.10 -0.00 -0.55 8.29 7.65 3fobB1 TYR 131 HA -0.18 0.13 0.54 -0.75 4.56 4.30 3fobB1 TYR 131 HB2 -0.23 0.25 0.16 -0.04 3.06 3.19 3fobB1 TYR 131 HB3 -0.96 -0.07 0.06 -0.04 2.98 1.97 3fobB1 TYR 131 HD2 -0.12 0.09 -0.01 -0.04 7.15 7.07 3fobB1 TYR 131 HE2 -0.04 -0.09 -0.06 -0.04 6.85 6.63 3fobB1 LYS 132 H -0.19 0.65 0.17 -0.55 8.42 8.50 3fobB1 LYS 132 HA -0.36 0.33 0.83 -0.75 4.32 4.37 3fobB1 LYS 132 HB2 -0.25 -0.07 -0.75 -0.04 1.87 0.76 3fobB1 LYS 132 HB3 -0.23 -0.22 -0.38 -0.04 1.79 0.93 3fobB1 LYS 132 HG2 -0.28 -0.12 -0.24 -0.04 1.46 0.78 3fobB1 LYS 132 HG3 -0.38 0.21 -0.13 -0.04 1.46 1.11 3fobB1 LYS 132 HD2 -0.33 0.05 -0.23 -0.04 1.69 1.13 3fobB1 LYS 132 HD3 -0.22 -0.20 -0.13 -0.04 1.68 1.09 3fobB1 LYS 132 HE2 -0.28 -0.19 0.01 -0.04 2.99 2.49 3fobB1 LYS 132 HE3 -0.42 0.34 0.11 -0.04 2.99 2.99 3fobB1 SER 133 H -0.36 0.66 -0.01 -0.55 8.46 8.20 3fobB1 SER 133 HA -0.29 0.11 0.70 -0.75 4.49 4.26 3fobB1 SER 133 HB2 -0.22 -0.11 0.10 -0.04 3.95 3.67 3fobB1 SER 133 HB3 -1.03 0.13 -0.32 -0.04 3.93 2.68 3fobB1 GLU 134 H -0.11 0.13 0.11 -0.55 8.60 8.18 3fobB1 GLU 134 HA -0.09 0.00 0.37 -0.75 4.29 3.82 3fobB1 GLU 134 HB2 -0.05 0.00 0.13 -0.04 2.09 2.13 3fobB1 GLU 134 HB3 -0.04 0.00 0.16 -0.04 1.99 2.07 3fobB1 GLU 134 HG2 -0.03 0.01 -0.12 -0.04 2.34 2.16 3fobB1 GLU 134 HG3 -0.04 0.05 -0.03 -0.04 2.34 2.28 3fobB1 ASP 135 H -0.04 0.05 -0.04 -0.55 8.40 7.83 3fobB1 ASP 135 HA -0.01 0.13 0.43 -0.75 4.63 4.43 3fobB1 ASP 135 HB2 0.03 -0.03 0.01 -0.04 2.71 2.67 3fobB1 ASP 135 HB3 0.03 0.07 0.03 -0.04 2.70 2.79 3fobB1 HIS 136 H -0.07 -0.13 -0.62 -0.55 8.41 7.05 3fobB1 HIS 136 HA -0.06 0.28 0.96 -0.75 4.63 5.06 3fobB1 HIS 136 HB2 0.03 -0.01 -0.14 -0.04 3.26 3.11 3fobB1 HIS 136 HB3 -0.24 -0.05 0.07 -0.04 3.20 2.94 3fobB1 HIS 136 HD2 0.05 0.04 0.01 -0.04 6.97 7.03 3fobB1 HIS 136 HE1 -0.10 0.47 -0.02 -0.04 7.75 8.06 3fobB1 PRO 137 HA -0.27 0.07 0.44 -0.51 4.44 4.17 3fobB1 PRO 137 HB2 -0.15 0.02 -0.03 -0.04 2.28 2.08 3fobB1 PRO 137 HB3 -0.14 -0.02 0.10 -0.04 2.02 1.92 3fobB1 PRO 137 HG2 -0.10 -0.01 0.05 -0.04 2.03 1.93 3fobB1 PRO 137 HG3 -0.10 0.17 0.08 -0.04 2.03 2.13 3fobB1 PRO 137 HD2 -0.14 0.07 0.10 -0.04 3.68 3.67 3fobB1 PRO 137 HD3 -0.09 0.16 -0.77 -0.04 3.65 2.91 3fobB1 GLU 138 H -0.61 0.04 -0.35 -0.55 8.60 7.14 3fobB1 GLU 138 HA -0.16 0.08 0.35 -0.75 4.29 3.81 3fobB1 GLU 138 HB2 -0.29 0.02 -0.06 -0.04 2.09 1.71 3fobB1 GLU 138 HB3 -0.05 0.02 0.13 -0.04 1.99 2.04 3fobB1 GLU 138 HG2 -0.05 0.01 0.01 -0.04 2.34 2.27 3fobB1 GLU 138 HG3 -0.10 -0.01 -0.01 -0.04 2.34 2.18 3fobB1 GLY 139 H -0.63 0.12 -0.42 -0.55 8.43 6.95 3fobB1 GLY 139 HA2 -0.05 0.23 0.63 -0.51 4.01 4.31 3fobB1 GLY 139 HA3 -0.19 0.18 -0.18 -0.51 4.01 3.31 3fobB1 ALA 140 H -0.08 0.54 0.26 -0.55 8.40 8.56 3fobB1 ALA 140 HA -0.28 0.12 0.70 -0.75 4.34 4.14 3fobB1 ALA 140 HB3 0.06 0.01 0.08 -0.04 1.41 1.51 3fobB1 LEU 141 H -0.07 0.65 0.33 -0.55 8.37 8.75 3fobB1 LEU 141 HA -0.06 0.13 0.90 -0.75 4.35 4.58 3fobB1 LEU 141 HB2 -0.02 0.02 0.15 -0.04 1.64 1.74 3fobB1 LEU 141 HB3 -0.09 -0.06 0.00 -0.04 1.64 1.45 3fobB1 LEU 141 HG -0.02 0.05 0.01 -0.04 1.64 1.65 3fobB1 LEU 141 HD13 -0.09 -0.02 -0.02 -0.04 0.93 0.77 3fobB1 LEU 141 HD23 -0.06 0.05 -0.04 -0.04 0.89 0.80 3fobB1 ASP 142 H -0.05 0.14 0.23 -0.55 8.40 8.17 3fobB1 ASP 142 HA -0.07 0.44 0.75 -0.75 4.63 5.00 3fobB1 ASP 142 HB2 -0.06 -0.07 0.22 -0.04 2.71 2.75 3fobB1 ASP 142 HB3 -0.10 0.16 0.06 -0.04 2.70 2.78 3fobB1 ASP 143 H 0.03 0.22 0.22 -0.55 8.40 8.33 3fobB1 ASP 143 HA 0.06 0.12 0.41 -0.75 4.63 4.47 3fobB1 ASP 143 HB2 0.05 -0.01 0.18 -0.04 2.71 2.89 3fobB1 ASP 143 HB3 0.03 0.04 0.06 -0.04 2.70 2.79 3fobB1 ALA 144 H 0.01 0.10 -0.12 -0.55 8.40 7.85 3fobB1 ALA 144 HA 0.03 0.10 0.33 -0.75 4.34 4.05 3fobB1 ALA 144 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 3fobB1 THR 145 H 0.02 0.06 -0.27 -0.55 8.28 7.54 3fobB1 THR 145 HA 0.13 0.08 0.39 -0.75 4.39 4.23 3fobB1 THR 145 HB -0.02 0.05 0.15 -0.04 4.32 4.46 3fobB1 THR 145 HG23 0.04 0.03 -0.02 -0.04 1.22 1.23 3fobB1 ILE 146 H -0.03 0.55 -0.11 -0.55 8.25 8.11 3fobB1 ILE 146 HA -0.22 0.03 0.34 -0.75 4.18 3.57 3fobB1 ILE 146 HB -0.07 0.06 0.13 -0.04 1.89 1.97 3fobB1 ILE 146 HG12 -0.23 -0.01 -0.01 -0.04 1.49 1.20 3fobB1 ILE 146 HG13 -0.11 -0.00 -0.06 -0.04 1.21 1.00 3fobB1 ILE 146 HG23 -0.19 -0.01 -0.12 -0.04 0.93 0.57 3fobB1 ILE 146 HD13 -0.05 -0.00 -0.13 -0.04 0.88 0.66 3fobB1 GLU 147 H 0.01 0.59 -0.19 -0.55 8.60 8.46 3fobB1 GLU 147 HA -0.01 -0.00 0.38 -0.75 4.29 3.90 3fobB1 GLU 147 HB2 0.02 0.08 0.09 -0.04 2.09 2.24 3fobB1 GLU 147 HB3 0.01 -0.05 0.04 -0.04 1.99 1.95 3fobB1 GLU 147 HG2 -0.01 0.21 0.08 -0.04 2.34 2.58 3fobB1 GLU 147 HG3 -0.00 -0.04 -0.00 -0.04 2.34 2.25 3fobB1 THR 148 H 0.11 0.49 -0.16 -0.55 8.28 8.17 3fobB1 THR 148 HA 0.09 0.00 0.59 -0.75 4.39 4.32 3fobB1 THR 148 HB 0.31 0.19 0.18 -0.04 4.32 4.96 3fobB1 THR 148 HG23 0.22 -0.02 -0.07 -0.04 1.22 1.31 3fobB1 PHE 149 H 0.39 0.50 -0.14 -0.55 8.34 8.54 3fobB1 PHE 149 HA -0.36 0.01 0.48 -0.75 4.62 4.00 3fobB1 PHE 149 HB2 -0.12 0.20 0.23 -0.04 3.15 3.42 3fobB1 PHE 149 HB3 -0.22 -0.03 -0.01 -0.04 3.06 2.77 3fobB1 PHE 149 HD2 -0.06 0.04 0.02 -0.04 7.28 7.24 3fobB1 PHE 149 HE2 0.17 -0.02 -0.02 -0.04 7.38 7.47 3fobB1 PHE 149 HZ 0.42 -0.01 -0.02 -0.04 7.32 7.67 3fobB1 LYS 150 H 0.02 0.47 -0.02 -0.55 8.42 8.33 3fobB1 LYS 150 HA -0.08 0.04 0.42 -0.75 4.32 3.95 3fobB1 LYS 150 HB2 -0.04 0.05 0.16 -0.04 1.87 2.00 3fobB1 LYS 150 HB3 -0.05 -0.03 0.01 -0.04 1.79 1.68 3fobB1 LYS 150 HG2 -0.10 0.01 0.03 -0.04 1.46 1.37 3fobB1 LYS 150 HG3 -0.10 0.02 0.05 -0.04 1.46 1.39 3fobB1 LYS 150 HD2 -0.13 -0.04 -0.07 -0.04 1.69 1.40 3fobB1 LYS 150 HD3 -0.08 0.01 -0.13 -0.04 1.68 1.43 3fobB1 LYS 150 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.89 3fobB1 LYS 150 HE3 -0.08 -0.00 -0.02 -0.04 2.99 2.85 3fobB1 SER 151 H -0.03 0.64 -0.06 -0.55 8.46 8.47 3fobB1 SER 151 HA -0.02 0.02 0.41 -0.75 4.49 4.14 3fobB1 SER 151 HB2 0.01 -0.04 0.05 -0.04 3.95 3.93 3fobB1 SER 151 HB3 0.00 -0.01 0.11 -0.04 3.93 4.00 3fobB1 GLY 152 H -0.10 0.57 -0.18 -0.55 8.43 8.18 3fobB1 GLY 152 HA2 0.03 -0.05 0.46 -0.51 4.01 3.94 3fobB1 GLY 152 HA3 -0.19 0.10 0.32 -0.51 4.01 3.73 3fobB1 VAL 153 H -0.34 0.60 -0.16 -0.55 8.24 7.79 3fobB1 VAL 153 HA -0.05 -0.05 0.45 -0.75 4.13 3.72 3fobB1 VAL 153 HB -0.08 0.11 0.15 -0.04 2.12 2.25 3fobB1 VAL 153 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.84 3fobB1 VAL 153 HG23 -0.15 0.03 0.01 -0.04 0.95 0.80 3fobB1 ILE 154 H -0.05 0.51 -0.12 -0.55 8.25 8.04 3fobB1 ILE 154 HA -0.00 0.02 0.45 -0.75 4.18 3.90 3fobB1 ILE 154 HB -0.01 0.04 0.16 -0.04 1.89 2.04 3fobB1 ILE 154 HG12 -0.02 -0.06 0.03 -0.04 1.49 1.40 3fobB1 ILE 154 HG13 -0.03 0.10 0.09 -0.04 1.21 1.33 3fobB1 ILE 154 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 3fobB1 ILE 154 HD13 -0.02 -0.04 -0.09 -0.04 0.88 0.68 3fobB1 ASN 155 H -0.00 0.38 -0.25 -0.55 8.53 8.12 3fobB1 ASN 155 HA 0.02 0.13 0.61 -0.75 4.76 4.77 3fobB1 ASN 155 HB2 0.03 0.09 0.12 -0.04 2.88 3.08 3fobB1 ASN 155 HB3 0.03 -0.07 0.03 -0.04 2.79 2.74 3fobB1 ASN 155 HD21 0.01 -0.08 0.02 -0.04 7.03 6.94 3fobB1 ASN 155 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 3fobB1 ASP 156 H 0.05 0.52 0.02 -0.55 8.40 8.44 3fobB1 ASP 156 HA 0.06 0.10 0.46 -0.75 4.63 4.50 3fobB1 ASP 156 HB2 0.06 0.15 0.05 -0.04 2.71 2.93 3fobB1 ASP 156 HB3 0.09 -0.05 0.19 -0.04 2.70 2.89 3fobB1 ARG 157 H 0.06 0.28 0.04 -0.55 8.46 8.29 3fobB1 ARG 157 HA 0.11 0.07 0.34 -0.75 4.34 4.11 3fobB1 ARG 157 HB2 0.02 0.38 0.25 -0.04 1.90 2.51 3fobB1 ARG 157 HB3 0.03 -0.05 0.16 -0.04 1.80 1.90 3fobB1 ARG 157 HG2 0.00 -0.03 -0.15 -0.04 1.67 1.45 3fobB1 ARG 157 HG3 0.03 -0.07 0.08 -0.04 1.67 1.67 3fobB1 ARG 157 HD2 -0.07 0.05 -0.02 -0.04 3.22 3.14 3fobB1 ARG 157 HD3 -0.03 0.01 0.08 -0.04 3.22 3.25 3fobB1 LEU 158 H 0.11 0.10 -0.13 -0.55 8.37 7.91 3fobB1 LEU 158 HA 0.21 0.13 0.35 -0.75 4.35 4.29 3fobB1 LEU 158 HB2 0.17 -0.04 0.10 -0.04 1.64 1.84 3fobB1 LEU 158 HB3 0.42 0.02 0.02 -0.04 1.64 2.05 3fobB1 LEU 158 HG 0.13 0.03 0.04 -0.04 1.64 1.79 3fobB1 LEU 158 HD13 -0.11 0.04 0.03 -0.04 0.93 0.84 3fobB1 LEU 158 HD23 0.03 -0.01 0.05 -0.04 0.89 0.93 3fobB1 ALA 159 H 0.16 0.12 -0.20 -0.55 8.40 7.93 3fobB1 ALA 159 HA 0.09 0.06 0.46 -0.75 4.34 4.19 3fobB1 ALA 159 HB3 0.08 0.03 0.06 -0.04 1.41 1.55 3fobB1 PHE 160 H 0.25 0.60 -0.07 -0.55 8.34 8.57 3fobB1 PHE 160 HA 0.05 -0.01 0.48 -0.75 4.62 4.39 3fobB1 PHE 160 HB2 0.03 0.02 0.03 -0.04 3.15 3.19 3fobB1 PHE 160 HB3 0.04 0.14 0.03 -0.04 3.06 3.22 3fobB1 PHE 160 HD2 -0.02 0.04 -0.09 -0.04 7.28 7.17 3fobB1 PHE 160 HE2 -0.18 -0.00 -0.08 -0.04 7.38 7.08 3fobB1 PHE 160 HZ -1.70 -0.02 -0.01 -0.04 7.32 5.55 3fobB1 LEU 161 H 0.25 0.65 -0.18 -0.55 8.37 8.55 3fobB1 LEU 161 HA 0.07 -0.02 0.33 -0.75 4.35 3.97 3fobB1 LEU 161 HB2 0.28 0.13 0.13 -0.04 1.64 2.13 3fobB1 LEU 161 HB3 0.13 -0.06 -0.02 -0.04 1.64 1.65 3fobB1 LEU 161 HG 0.12 0.19 0.08 -0.04 1.64 1.99 3fobB1 LEU 161 HD13 -0.20 -0.01 -0.18 -0.04 0.93 0.50 3fobB1 LEU 161 HD23 -0.20 -0.03 -0.01 -0.04 0.89 0.62 3fobB1 ASP 162 H 0.26 0.46 -0.18 -0.55 8.40 8.40 3fobB1 ASP 162 HA -0.02 -0.01 0.47 -0.75 4.63 4.32 3fobB1 ASP 162 HB2 -0.24 0.08 0.17 -0.04 2.71 2.67 3fobB1 ASP 162 HB3 -0.07 0.12 0.16 -0.04 2.70 2.87 3fobB1 GLU 163 H -0.05 0.50 -0.21 -0.55 8.60 8.29 3fobB1 GLU 163 HA -0.04 0.02 0.42 -0.75 4.29 3.93 3fobB1 GLU 163 HB2 -0.14 0.14 0.18 -0.04 2.09 2.23 3fobB1 GLU 163 HB3 -0.08 -0.05 0.03 -0.04 1.99 1.85 3fobB1 GLU 163 HG2 -0.04 -0.00 0.00 -0.04 2.34 2.26 3fobB1 GLU 163 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 3fobB1 PHE 164 H -0.13 0.56 -0.06 -0.55 8.34 8.16 3fobB1 PHE 164 HA -0.14 -0.02 0.39 -0.75 4.62 4.10 3fobB1 PHE 164 HB2 -0.70 0.05 0.08 -0.04 3.15 2.54 3fobB1 PHE 164 HB3 -0.17 0.09 0.15 -0.04 3.06 3.09 3fobB1 PHE 164 HD2 0.01 0.02 -0.03 -0.04 7.28 7.25 3fobB1 PHE 164 HE2 0.53 0.06 -0.00 -0.04 7.38 7.92 3fobB1 PHE 164 HZ 0.55 -0.01 -0.02 -0.04 7.32 7.80 3fobB1 THR 165 H 0.08 0.71 -0.16 -0.55 8.28 8.36 3fobB1 THR 165 HA -0.13 -0.03 0.36 -0.75 4.39 3.83 3fobB1 THR 165 HB 0.10 -0.08 0.06 -0.04 4.32 4.35 3fobB1 THR 165 HG23 0.04 0.02 -0.04 -0.04 1.22 1.20 3fobB1 LYS 166 H 0.00 0.40 -0.31 -0.55 8.42 7.95 3fobB1 LYS 166 HA 0.09 0.01 0.58 -0.75 4.32 4.24 3fobB1 LYS 166 HB2 -0.00 0.15 0.18 -0.04 1.87 2.16 3fobB1 LYS 166 HB3 0.02 -0.06 0.07 -0.04 1.79 1.78 3fobB1 LYS 166 HG2 0.00 -0.09 0.02 -0.04 1.46 1.36 3fobB1 LYS 166 HG3 -0.02 0.40 0.15 -0.04 1.46 1.94 3fobB1 LYS 166 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.65 3fobB1 LYS 166 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 3fobB1 LYS 166 HE2 -0.07 -0.05 -0.03 -0.04 2.99 2.80 3fobB1 LYS 166 HE3 -0.06 0.05 -0.16 -0.04 2.99 2.78 3fobB1 GLY 167 H -0.05 0.44 -0.06 -0.55 8.43 8.21 3fobB1 GLY 167 HA2 0.01 0.04 0.39 -0.51 4.01 3.94 3fobB1 GLY 167 HA3 -0.04 0.04 0.36 -0.51 4.01 3.86 3fobB1 PHE 168 H -0.10 0.50 -0.16 -0.55 8.34 8.03 3fobB1 PHE 168 HA -0.29 -0.09 0.31 -0.75 4.62 3.81 3fobB1 PHE 168 HB2 -0.59 0.19 0.10 -0.04 3.15 2.81 3fobB1 PHE 168 HB3 -0.73 0.11 0.04 -0.04 3.06 2.44 3fobB1 PHE 168 HD2 -1.31 0.03 -0.12 -0.04 7.28 5.84 3fobB1 PHE 168 HE2 -0.01 0.08 -0.03 -0.04 7.38 7.38 3fobB1 PHE 168 HZ 0.07 -0.05 -0.09 -0.04 7.32 7.22 3fobB1 PHE 169 H 0.18 0.40 -0.38 -0.55 8.34 7.99 3fobB1 PHE 169 HA 0.15 0.00 0.85 -0.75 4.62 4.87 3fobB1 PHE 169 HB2 0.12 0.14 0.01 -0.04 3.15 3.38 3fobB1 PHE 169 HB3 0.11 -0.07 0.08 -0.04 3.06 3.14 3fobB1 PHE 169 HD2 0.14 0.16 0.02 -0.04 7.28 7.56 3fobB1 PHE 169 HE2 0.01 -0.01 0.00 -0.04 7.38 7.34 3fobB1 PHE 169 HZ -0.18 -0.02 -0.04 -0.04 7.32 7.04 3fobB1 ALA 170 H 0.09 0.42 -0.16 -0.55 8.40 8.21 3fobB1 ALA 170 HA 0.10 0.17 0.87 -0.75 4.34 4.72 3fobB1 ALA 170 HB3 0.06 0.05 0.10 -0.04 1.41 1.57 3fobB1 ALA 171 H 0.07 0.54 0.21 -0.55 8.40 8.67 3fobB1 ALA 171 HA 0.04 0.24 0.85 -0.75 4.34 4.71 3fobB1 ALA 171 HB3 0.06 -0.04 0.04 -0.04 1.41 1.43 3fobB1 GLY 172 H 0.03 0.22 -0.03 -0.55 8.43 8.10 3fobB1 GLY 172 HA2 0.03 0.06 0.28 -0.51 4.01 3.87 3fobB1 GLY 172 HA3 0.02 -0.02 0.48 -0.51 4.01 3.98 3fobB1 ASP 173 H 0.02 0.12 0.21 -0.55 8.40 8.20 3fobB1 ASP 173 HA 0.02 0.11 0.34 -0.75 4.63 4.35 3fobB1 ASP 173 HB2 0.01 0.00 0.15 -0.04 2.71 2.84 3fobB1 ASP 173 HB3 0.02 -0.00 0.09 -0.04 2.70 2.76 3fobB1 ARG 174 H 0.03 0.65 -0.38 -0.55 8.46 8.21 3fobB1 ARG 174 HA 0.02 0.07 0.70 -0.75 4.34 4.38 3fobB1 ARG 174 HB2 0.05 0.12 0.27 -0.04 1.90 2.30 3fobB1 ARG 174 HB3 0.04 -0.04 0.11 -0.04 1.80 1.86 3fobB1 ARG 174 HG2 0.02 -0.06 -0.05 -0.04 1.67 1.55 3fobB1 ARG 174 HG3 0.03 0.02 0.05 -0.04 1.67 1.74 3fobB1 ARG 174 HD2 0.01 0.00 0.02 -0.04 3.22 3.22 3fobB1 ARG 174 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 3fobB1 THR 175 H 0.02 0.29 0.12 -0.55 8.28 8.16 3fobB1 THR 175 HA 0.06 0.17 0.81 -0.75 4.39 4.68 3fobB1 THR 175 HB 0.03 0.01 0.15 -0.04 4.32 4.47 3fobB1 THR 175 HG23 0.03 0.02 -0.27 -0.04 1.22 0.96 3fobB1 ASP 176 H 0.02 0.08 -0.12 -0.55 8.40 7.83 3fobB1 ASP 176 HA 0.00 0.23 0.82 -0.75 4.63 4.93 3fobB1 ASP 176 HB2 -0.01 0.02 0.17 -0.04 2.71 2.85 3fobB1 ASP 176 HB3 -0.00 0.01 0.04 -0.04 2.70 2.70 3fobB1 LEU 177 H 0.04 0.18 -0.21 -0.55 8.37 7.83 3fobB1 LEU 177 HA -0.04 0.12 0.43 -0.75 4.35 4.10 3fobB1 LEU 177 HB2 0.08 0.24 0.13 -0.04 1.64 2.05 3fobB1 LEU 177 HB3 -0.00 -0.04 0.10 -0.04 1.64 1.66 3fobB1 LEU 177 HG 0.05 -0.12 -0.03 -0.04 1.64 1.49 3fobB1 LEU 177 HD13 0.16 0.04 0.05 -0.04 0.93 1.14 3fobB1 LEU 177 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 3fobB1 VAL 178 H -0.01 0.15 -0.18 -0.55 8.24 7.65 3fobB1 VAL 178 HA -0.20 0.17 0.71 -0.75 4.13 4.05 3fobB1 VAL 178 HB -0.16 -0.08 0.03 -0.04 2.12 1.88 3fobB1 VAL 178 HG13 -0.41 0.02 -0.20 -0.04 0.97 0.34 3fobB1 VAL 178 HG23 -0.05 0.01 -0.18 -0.04 0.95 0.70 3fobB1 SER 179 H -0.08 0.11 0.10 -0.55 8.46 8.04 3fobB1 SER 179 HA -0.01 0.22 0.65 -0.75 4.49 4.59 3fobB1 SER 179 HB2 -0.00 -0.06 0.14 -0.04 3.95 3.99 3fobB1 SER 179 HB3 -0.03 0.16 0.12 -0.04 3.93 4.14 3fobB1 GLU 180 H 0.00 0.22 0.18 -0.55 8.60 8.46 3fobB1 GLU 180 HA 0.01 0.15 0.40 -0.75 4.29 4.09 3fobB1 GLU 180 HB2 -0.01 -0.02 0.16 -0.04 2.09 2.18 3fobB1 GLU 180 HB3 -0.02 0.04 -0.02 -0.04 1.99 1.95 3fobB1 GLU 180 HG2 -0.01 0.04 0.09 -0.04 2.34 2.41 3fobB1 GLU 180 HG3 -0.02 0.04 0.05 -0.04 2.34 2.37 3fobB1 SER 181 H 0.02 0.09 -0.15 -0.55 8.46 7.87 3fobB1 SER 181 HA 0.02 0.11 0.36 -0.75 4.49 4.23 3fobB1 SER 181 HB2 0.02 -0.07 0.05 -0.04 3.95 3.92 3fobB1 SER 181 HB3 0.01 0.08 -0.07 -0.04 3.93 3.91 3fobB1 PHE 182 H 0.15 0.07 -0.28 -0.55 8.34 7.73 3fobB1 PHE 182 HA -0.00 0.09 0.47 -0.75 4.62 4.42 3fobB1 PHE 182 HB2 -0.08 -0.03 0.10 -0.04 3.15 3.10 3fobB1 PHE 182 HB3 -0.15 0.10 0.08 -0.04 3.06 3.05 3fobB1 PHE 182 HD2 -0.33 0.02 -0.09 -0.04 7.28 6.84 3fobB1 PHE 182 HE2 -0.48 0.01 -0.04 -0.04 7.38 6.84 3fobB1 PHE 182 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.29 3fobB1 ARG 183 H 0.07 0.47 -0.21 -0.55 8.46 8.23 3fobB1 ARG 183 HA -0.07 0.03 0.37 -0.75 4.34 3.92 3fobB1 ARG 183 HB2 0.05 0.05 0.02 -0.04 1.90 1.98 3fobB1 ARG 183 HB3 0.03 0.06 0.10 -0.04 1.80 1.94 3fobB1 ARG 183 HG2 0.08 -0.07 -0.21 -0.04 1.67 1.42 3fobB1 ARG 183 HG3 0.19 0.10 -0.11 -0.04 1.67 1.81 3fobB1 ARG 183 HD2 0.06 -0.01 -0.33 -0.04 3.22 2.89 3fobB1 ARG 183 HD3 0.08 0.03 -0.08 -0.04 3.22 3.20 3fobB1 LEU 184 H 0.03 0.69 -0.11 -0.55 8.37 8.43 3fobB1 LEU 184 HA 0.13 0.02 0.46 -0.75 4.35 4.21 3fobB1 LEU 184 HB2 0.04 0.06 0.12 -0.04 1.64 1.82 3fobB1 LEU 184 HB3 0.08 -0.02 0.03 -0.04 1.64 1.69 3fobB1 LEU 184 HG -0.04 0.03 0.04 -0.04 1.64 1.63 3fobB1 LEU 184 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 3fobB1 LEU 184 HD23 -0.26 -0.00 0.00 -0.04 0.89 0.59 3fobB1 TYR 185 H 0.10 0.50 -0.21 -0.55 8.29 8.13 3fobB1 TYR 185 HA -0.04 0.02 0.48 -0.75 4.56 4.27 3fobB1 TYR 185 HB2 -0.08 0.03 0.14 -0.04 3.06 3.11 3fobB1 TYR 185 HB3 -0.28 0.18 0.22 -0.04 2.98 3.06 3fobB1 TYR 185 HD2 -0.29 0.02 0.00 -0.04 7.15 6.85 3fobB1 TYR 185 HE2 -0.09 0.01 -0.05 -0.04 6.85 6.67 3fobB1 ASN 186 H -0.19 0.46 -0.22 -0.55 8.53 8.03 3fobB1 ASN 186 HA -0.44 -0.03 0.43 -0.75 4.76 3.97 3fobB1 ASN 186 HB2 -0.16 0.16 0.16 -0.04 2.88 2.99 3fobB1 ASN 186 HB3 -0.21 -0.03 -0.05 -0.04 2.79 2.46 3fobB1 ASN 186 HD21 -1.48 -0.09 -0.03 -0.04 7.03 5.39 3fobB1 ASN 186 HD22 -1.14 0.41 0.02 -0.04 7.74 6.99 3fobB1 TRP 187 H 0.13 0.64 -0.03 -0.55 7.97 8.16 3fobB1 TRP 187 HA -0.12 0.03 0.54 -0.75 4.62 4.32 3fobB1 TRP 187 HB2 -0.06 0.01 0.09 -0.04 3.23 3.23 3fobB1 TRP 187 HB3 -0.07 0.09 0.19 -0.04 3.23 3.40 3fobB1 TRP 187 HD1 -0.05 -0.02 -0.39 -0.04 7.22 6.72 3fobB1 TRP 187 HE1 -0.02 0.30 0.11 -0.04 10.20 10.55 3fobB1 TRP 187 HE3 -0.05 0.11 -0.03 -0.04 7.59 7.59 3fobB1 TRP 187 HZ2 -0.02 -0.05 -0.02 -0.04 7.44 7.31 3fobB1 TRP 187 HZ3 -0.03 -0.00 -0.03 -0.04 7.13 7.02 3fobB1 TRP 187 HH2 -0.02 -0.00 -0.03 -0.04 7.19 7.10 3fobB1 ASP 188 H 0.07 0.55 -0.23 -0.55 8.40 8.24 3fobB1 ASP 188 HA -0.75 0.01 0.33 -0.75 4.63 3.47 3fobB1 ASP 188 HB2 0.10 -0.02 0.09 -0.04 2.71 2.84 3fobB1 ASP 188 HB3 -0.05 0.13 0.16 -0.04 2.70 2.90 3fobB1 ILE 189 H -0.33 0.45 -0.07 -0.55 8.25 7.75 3fobB1 ILE 189 HA -0.27 0.01 0.49 -0.75 4.18 3.66 3fobB1 ILE 189 HB -0.37 0.12 0.15 -0.04 1.89 1.74 3fobB1 ILE 189 HG12 -0.36 -0.04 0.01 -0.04 1.49 1.06 3fobB1 ILE 189 HG13 -0.60 0.24 0.08 -0.04 1.21 0.88 3fobB1 ILE 189 HG23 -0.26 -0.03 -0.18 -0.04 0.93 0.42 3fobB1 ILE 189 HD13 -0.66 -0.06 -0.11 -0.04 0.88 0.01 3fobB1 ALA 190 H -0.32 0.44 -0.24 -0.55 8.40 7.72 3fobB1 ALA 190 HA -0.21 0.26 0.61 -0.75 4.34 4.25 3fobB1 ALA 190 HB3 -0.30 -0.03 0.10 -0.04 1.41 1.14 3fobB1 ALA 191 H -0.61 0.43 -0.13 -0.55 8.40 7.54 3fobB1 ALA 191 HA -0.42 -0.04 0.31 -0.75 4.34 3.44 3fobB1 ALA 191 HB3 -0.92 -0.01 0.11 -0.04 1.41 0.55 3fobB1 GLY 192 H -0.30 0.34 -0.30 -0.55 8.43 7.63 3fobB1 GLY 192 HA2 -0.16 0.01 0.41 -0.51 4.01 3.76 3fobB1 GLY 192 HA3 -0.17 -0.05 0.31 -0.51 4.01 3.58 3fobB1 ALA 193 H -0.21 0.39 -0.38 -0.55 8.40 7.65 3fobB1 ALA 193 HA -0.23 0.07 0.52 -0.75 4.34 3.94 3fobB1 ALA 193 HB3 -0.38 0.01 0.19 -0.04 1.41 1.19 3fobB1 SER 194 H -0.40 0.74 0.35 -0.55 8.46 8.60 3fobB1 SER 194 HA -0.11 0.15 0.58 -0.75 4.49 4.35 3fobB1 SER 194 HB2 -0.08 0.10 0.24 -0.04 3.95 4.16 3fobB1 SER 194 HB3 -0.37 -0.00 0.30 -0.04 3.93 3.81 3fobB1 PRO 195 HA -0.09 0.12 0.47 -0.51 4.44 4.43 3fobB1 PRO 195 HB2 -0.01 -0.03 0.11 -0.04 2.28 2.32 3fobB1 PRO 195 HB3 -0.02 0.06 0.15 -0.04 2.02 2.16 3fobB1 PRO 195 HG2 0.01 0.01 0.14 -0.04 2.03 2.14 3fobB1 PRO 195 HG3 -0.04 0.14 0.14 -0.04 2.03 2.22 3fobB1 PRO 195 HD2 -0.01 0.01 0.29 -0.04 3.68 3.93 3fobB1 PRO 195 HD3 -0.07 0.41 0.34 -0.04 3.65 4.29 3fobB1 LYS 196 H -0.14 0.17 -0.12 -0.55 8.42 7.77 3fobB1 LYS 196 HA -0.29 0.08 0.36 -0.75 4.32 3.72 3fobB1 LYS 196 HB2 -0.64 0.02 0.11 -0.04 1.87 1.32 3fobB1 LYS 196 HB3 -0.34 0.05 0.13 -0.04 1.79 1.59 3fobB1 LYS 196 HG2 -1.68 0.08 0.11 -0.04 1.46 -0.07 3fobB1 LYS 196 HG3 -0.52 -0.01 -0.18 -0.04 1.46 0.72 3fobB1 LYS 196 HD2 -0.45 -0.11 0.09 -0.04 1.69 1.18 3fobB1 LYS 196 HD3 -0.69 -0.00 0.07 -0.04 1.68 1.02 3fobB1 LYS 196 HE2 -0.43 -0.04 0.03 -0.04 2.99 2.52 3fobB1 LYS 196 HE3 -1.73 0.00 0.05 -0.04 2.99 1.28 3fobB1 GLY 197 H -0.51 0.14 -0.18 -0.55 8.43 7.33 3fobB1 GLY 197 HA2 -1.76 -0.02 0.30 -0.51 4.01 2.02 3fobB1 GLY 197 HA3 -1.12 0.13 0.24 -0.51 4.01 2.74 3fobB1 THR 198 H -0.21 0.55 -0.34 -0.55 8.28 7.73 3fobB1 THR 198 HA 0.60 -0.02 0.37 -0.75 4.39 4.59 3fobB1 THR 198 HB -0.00 0.11 0.16 -0.04 4.32 4.55 3fobB1 THR 198 HG23 0.08 -0.03 -0.06 -0.04 1.22 1.17 3fobB1 LEU 199 H -0.03 0.54 -0.15 -0.55 8.37 8.19 3fobB1 LEU 199 HA 0.06 0.01 0.43 -0.75 4.35 4.09 3fobB1 LEU 199 HB2 -0.04 0.05 0.09 -0.04 1.64 1.71 3fobB1 LEU 199 HB3 -0.11 0.11 0.20 -0.04 1.64 1.80 3fobB1 LEU 199 HG -0.08 -0.05 -0.24 -0.04 1.64 1.22 3fobB1 LEU 199 HD13 -0.06 -0.01 0.06 -0.04 0.93 0.88 3fobB1 LEU 199 HD23 -0.07 -0.00 -0.01 -0.04 0.89 0.77 3fobB1 ASP 200 H -0.13 0.64 0.00 -0.55 8.40 8.36 3fobB1 ASP 200 HA -0.08 -0.02 0.40 -0.75 4.63 4.17 3fobB1 ASP 200 HB2 -0.08 0.07 0.14 -0.04 2.71 2.79 3fobB1 ASP 200 HB3 0.04 0.06 0.08 -0.04 2.70 2.83 3fobB1 CYS 201 H 0.13 0.63 -0.29 -0.55 8.50 8.42 3fobB1 CYS 201 HA 0.18 -0.04 0.42 -0.75 4.58 4.38 3fobB1 CYS 201 HB2 0.46 0.23 0.07 -0.04 2.97 3.69 3fobB1 CYS 201 HB3 0.23 -0.12 -0.06 -0.04 2.97 2.97 3fobB1 ILE 202 H -0.24 0.50 -0.32 -0.55 8.25 7.64 3fobB1 ILE 202 HA -1.70 -0.00 0.47 -0.75 4.18 2.19 3fobB1 ILE 202 HB -0.29 0.19 0.17 -0.04 1.89 1.92 3fobB1 ILE 202 HG12 -0.50 -0.08 0.02 -0.04 1.49 0.89 3fobB1 ILE 202 HG13 -0.41 0.13 0.09 -0.04 1.21 0.98 3fobB1 ILE 202 HG23 -0.40 -0.03 -0.05 -0.04 0.93 0.41 3fobB1 ILE 202 HD13 0.02 -0.02 -0.12 -0.04 0.88 0.72 3fobB1 THR 203 H -0.26 0.33 -0.14 -0.55 8.28 7.67 3fobB1 THR 203 HA -0.27 0.02 0.40 -0.75 4.39 3.79 3fobB1 THR 203 HB -0.12 0.14 0.16 -0.04 4.32 4.46 3fobB1 THR 203 HG23 -0.12 -0.02 -0.06 -0.04 1.22 0.98 3fobB1 ALA 204 H -0.11 0.49 -0.08 -0.55 8.40 8.15 3fobB1 ALA 204 HA 0.08 -0.04 0.36 -0.75 4.34 3.98 3fobB1 ALA 204 HB3 0.06 0.03 0.06 -0.04 1.41 1.52 3fobB1 PHE 205 H -0.21 0.83 -0.03 -0.55 8.34 8.38 3fobB1 PHE 205 HA 0.41 0.02 0.30 -0.75 4.62 4.60 3fobB1 PHE 205 HB2 0.14 -0.07 0.07 -0.04 3.15 3.25 3fobB1 PHE 205 HB3 0.14 -0.04 0.04 -0.04 3.06 3.15 3fobB1 PHE 205 HD2 -0.18 -0.02 -0.23 -0.04 7.28 6.81 3fobB1 PHE 205 HE2 -1.21 -0.01 -0.09 -0.04 7.38 6.03 3fobB1 PHE 205 HZ -0.86 -0.02 -0.02 -0.04 7.32 6.38 3fobB1 SER 206 H -0.38 0.41 -0.23 -0.55 8.46 7.72 3fobB1 SER 206 HA 0.10 0.07 0.56 -0.75 4.49 4.47 3fobB1 SER 206 HB2 -0.13 -0.06 0.05 -0.04 3.95 3.76 3fobB1 SER 206 HB3 -0.37 -0.01 0.09 -0.04 3.93 3.59 3fobB1 LYS 207 H -0.09 0.54 -0.01 -0.55 8.42 8.31 3fobB1 LYS 207 HA -0.00 0.12 0.79 -0.75 4.32 4.48 3fobB1 LYS 207 HB2 -0.15 0.18 0.12 -0.04 1.87 1.98 3fobB1 LYS 207 HB3 -0.18 -0.07 0.14 -0.04 1.79 1.64 3fobB1 LYS 207 HG2 -0.35 -0.05 -0.39 -0.04 1.46 0.63 3fobB1 LYS 207 HG3 -0.28 -0.00 0.01 -0.04 1.46 1.14 3fobB1 LYS 207 HD2 -0.41 -0.01 -0.00 -0.04 1.69 1.23 3fobB1 LYS 207 HD3 -1.13 -0.00 -0.03 -0.04 1.68 0.47 3fobB1 LYS 207 HE2 -0.55 -0.04 -0.03 -0.04 2.99 2.33 3fobB1 LYS 207 HE3 -0.65 0.01 -0.07 -0.04 2.99 2.23 3fobB1 THR 208 H 0.05 0.30 -0.16 -0.55 8.28 7.93 3fobB1 THR 208 HA -0.19 0.04 0.67 -0.75 4.39 4.15 3fobB1 THR 208 HB -0.23 0.06 0.10 -0.04 4.32 4.21 3fobB1 THR 208 HG23 -0.68 -0.03 -0.12 -0.04 1.22 0.34 3fobB1 ASP 209 H -0.42 0.15 0.18 -0.55 8.40 7.76 3fobB1 ASP 209 HA -0.58 0.17 0.89 -0.75 4.63 4.36 3fobB1 ASP 209 HB2 -1.21 0.08 0.06 -0.04 2.71 1.61 3fobB1 ASP 209 HB3 -0.51 -0.02 0.22 -0.04 2.70 2.36 3fobB1 PHE 210 H -0.03 0.85 0.36 -0.55 8.34 8.97 3fobB1 PHE 210 HA -0.08 0.14 0.80 -0.75 4.62 4.73 3fobB1 PHE 210 HB2 -0.07 0.09 0.06 -0.04 3.15 3.19 3fobB1 PHE 210 HB3 -0.05 -0.06 0.10 -0.04 3.06 3.02 3fobB1 PHE 210 HD2 -0.04 0.04 -0.16 -0.04 7.28 7.07 3fobB1 PHE 210 HE2 -0.30 0.04 -0.11 -0.04 7.38 6.97 3fobB1 PHE 210 HZ -1.07 -0.03 -0.10 -0.04 7.32 6.08 3fobB1 ARG 211 H -0.12 0.10 -0.14 -0.55 8.46 7.74 3fobB1 ARG 211 HA -0.02 0.10 0.34 -0.75 4.34 4.01 3fobB1 ARG 211 HB2 -0.11 -0.05 0.07 -0.04 1.90 1.76 3fobB1 ARG 211 HB3 -0.04 0.08 -0.02 -0.04 1.80 1.78 3fobB1 ARG 211 HG2 0.01 0.05 -0.02 -0.04 1.67 1.67 3fobB1 ARG 211 HG3 -0.00 -0.00 -0.09 -0.04 1.67 1.54 3fobB1 ARG 211 HD2 0.02 0.03 -0.03 -0.04 3.22 3.20 3fobB1 ARG 211 HD3 0.12 0.04 -0.06 -0.04 3.22 3.28 3fobB1 LYS 212 H -0.06 0.10 -0.19 -0.55 8.42 7.71 3fobB1 LYS 212 HA -0.01 0.14 0.43 -0.75 4.32 4.13 3fobB1 LYS 212 HB2 -0.03 0.00 -0.00 -0.04 1.87 1.80 3fobB1 LYS 212 HB3 -0.01 0.06 0.03 -0.04 1.79 1.83 3fobB1 LYS 212 HG2 -0.07 -0.09 0.01 -0.04 1.46 1.27 3fobB1 LYS 212 HG3 -0.05 0.03 -0.00 -0.04 1.46 1.39 3fobB1 LYS 212 HD2 -0.02 0.06 -0.00 -0.04 1.69 1.69 3fobB1 LYS 212 HD3 -0.04 -0.03 -0.12 -0.04 1.68 1.45 3fobB1 LYS 212 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.85 3fobB1 LYS 212 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.92 3fobB1 ASP 213 H 0.05 0.06 -0.41 -0.55 8.40 7.55 3fobB1 ASP 213 HA 0.12 0.07 0.36 -0.75 4.63 4.43 3fobB1 ASP 213 HB2 0.21 0.11 0.08 -0.04 2.71 3.07 3fobB1 ASP 213 HB3 0.27 0.20 -0.06 -0.04 2.70 3.07 3fobB1 LEU 214 H 0.04 0.37 -0.24 -0.55 8.37 7.99 3fobB1 LEU 214 HA -0.17 0.01 0.14 -0.75 4.35 3.57 3fobB1 LEU 214 HB2 -0.09 0.11 0.10 -0.04 1.64 1.71 3fobB1 LEU 214 HB3 -0.25 0.05 0.03 -0.04 1.64 1.42 3fobB1 LEU 214 HG -0.10 0.17 -0.00 -0.04 1.64 1.66 3fobB1 LEU 214 HD13 -0.26 -0.02 -0.08 -0.04 0.93 0.53 3fobB1 LEU 214 HD23 -0.61 -0.02 -0.10 -0.04 0.89 0.12 3fobB1 GLU 215 H 0.06 0.19 -0.51 -0.55 8.60 7.80 3fobB1 GLU 215 HA 0.06 0.12 0.36 -0.75 4.29 4.07 3fobB1 GLU 215 HB2 0.04 0.17 0.09 -0.04 2.09 2.34 3fobB1 GLU 215 HB3 0.03 -0.06 0.10 -0.04 1.99 2.03 3fobB1 GLU 215 HG2 0.01 0.00 0.05 -0.04 2.34 2.36 3fobB1 GLU 215 HG3 0.01 0.14 0.12 -0.04 2.34 2.57 3fobB1 LYS 216 H 0.22 0.46 -0.44 -0.55 8.42 8.11 3fobB1 LYS 216 HA 0.07 0.09 0.49 -0.75 4.32 4.22 3fobB1 LYS 216 HB2 0.09 0.00 -0.15 -0.04 1.87 1.77 3fobB1 LYS 216 HB3 0.02 -0.03 0.06 -0.04 1.79 1.80 3fobB1 LYS 216 HG2 0.11 0.13 0.10 -0.04 1.46 1.76 3fobB1 LYS 216 HG3 0.04 -0.01 0.05 -0.04 1.46 1.50 3fobB1 LYS 216 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 3fobB1 LYS 216 HD3 0.05 -0.06 -0.27 -0.04 1.68 1.36 3fobB1 LYS 216 HE2 0.03 -0.05 -0.07 -0.04 2.99 2.86 3fobB1 LYS 216 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 3fobB1 PHE 217 H 0.40 0.47 -0.36 -0.55 8.34 8.30 3fobB1 PHE 217 HA 0.08 -0.01 0.51 -0.75 4.62 4.45 3fobB1 PHE 217 HB2 0.08 0.30 0.19 -0.04 3.15 3.67 3fobB1 PHE 217 HB3 0.11 -0.03 0.00 -0.04 3.06 3.10 3fobB1 PHE 217 HD2 0.15 0.06 -0.10 -0.04 7.28 7.35 3fobB1 PHE 217 HE2 0.17 -0.00 -0.15 -0.04 7.38 7.35 3fobB1 PHE 217 HZ 0.26 -0.03 -0.32 -0.04 7.32 7.19 3fobB1 ASN 218 H 0.01 0.20 0.02 -0.55 8.53 8.22 3fobB1 ASN 218 HA 0.09 0.00 0.61 -0.75 4.76 4.71 3fobB1 ASN 218 HB2 0.04 0.00 0.15 -0.04 2.88 3.03 3fobB1 ASN 218 HB3 0.05 0.00 -0.12 -0.04 2.79 2.68 3fobB1 ASN 218 HD21 0.01 -0.04 0.04 -0.04 7.03 7.00 3fobB1 ASN 218 HD22 0.02 -0.03 0.05 -0.04 7.74 7.74 3fobB1 ILE 219 H 0.14 0.25 -0.09 -0.55 8.25 8.00 3fobB1 ILE 219 HA 0.06 0.00 0.50 -0.75 4.18 3.99 3fobB1 ILE 219 HB 0.05 0.31 0.12 -0.04 1.89 2.33 3fobB1 ILE 219 HG12 -0.05 0.00 -0.15 -0.04 1.49 1.25 3fobB1 ILE 219 HG13 0.10 0.02 -0.26 -0.04 1.21 1.03 3fobB1 ILE 219 HG23 0.01 -0.03 -0.04 -0.04 0.93 0.83 3fobB1 ILE 219 HD13 -0.02 0.00 -0.34 -0.04 0.88 0.48 3fobB1 PRO 220 HA 0.20 0.09 0.43 -0.51 4.44 4.65 3fobB1 PRO 220 HB2 0.04 -0.00 0.04 -0.04 2.28 2.32 3fobB1 PRO 220 HB3 0.10 0.02 0.06 -0.04 2.02 2.16 3fobB1 PRO 220 HG2 -0.03 0.11 0.10 -0.04 2.03 2.17 3fobB1 PRO 220 HG3 0.03 -0.00 0.08 -0.04 2.03 2.10 3fobB1 PRO 220 HD2 0.04 0.47 0.35 -0.04 3.68 4.50 3fobB1 PRO 220 HD3 0.05 0.07 0.19 -0.04 3.65 3.92 3fobB1 THR 221 H 0.31 0.25 0.19 -0.55 8.28 8.48 3fobB1 THR 221 HA 0.22 0.25 0.91 -0.75 4.39 5.02 3fobB1 THR 221 HB 0.21 0.01 0.04 -0.04 4.32 4.54 3fobB1 THR 221 HG23 0.28 -0.03 -0.23 -0.04 1.22 1.19 3fobB1 LEU 222 H -0.32 0.59 0.40 -0.55 8.37 8.49 3fobB1 LEU 222 HA -0.32 0.26 1.07 -0.75 4.35 4.61 3fobB1 LEU 222 HB2 -1.85 0.05 -0.02 -0.04 1.64 -0.22 3fobB1 LEU 222 HB3 -1.01 -0.01 0.12 -0.04 1.64 0.69 3fobB1 LEU 222 HG -0.30 -0.11 -0.58 -0.04 1.64 0.61 3fobB1 LEU 222 HD13 -0.20 0.02 -0.24 -0.04 0.93 0.46 3fobB1 LEU 222 HD23 -0.30 -0.01 -0.22 -0.04 0.89 0.31 3fobB1 ILE 223 H -0.08 0.94 0.36 -0.55 8.25 8.92 3fobB1 ILE 223 HA 0.11 0.20 1.07 -0.75 4.18 4.81 3fobB1 ILE 223 HB 0.03 0.04 0.24 -0.04 1.89 2.15 3fobB1 ILE 223 HG12 0.07 0.08 0.00 -0.04 1.49 1.61 3fobB1 ILE 223 HG13 0.13 -0.03 -0.00 -0.04 1.21 1.27 3fobB1 ILE 223 HG23 0.24 -0.03 -0.19 -0.04 0.93 0.91 3fobB1 ILE 223 HD13 0.10 -0.00 -0.32 -0.04 0.88 0.62 3fobB1 ILE 224 H 0.03 0.51 0.19 -0.55 8.25 8.43 3fobB1 ILE 224 HA -0.06 0.29 1.04 -0.75 4.18 4.69 3fobB1 ILE 224 HB -0.12 -0.09 0.07 -0.04 1.89 1.72 3fobB1 ILE 224 HG12 -0.25 0.05 -0.07 -0.04 1.49 1.18 3fobB1 ILE 224 HG13 -0.23 -0.02 -0.31 -0.04 1.21 0.61 3fobB1 ILE 224 HG23 -0.19 -0.01 -0.10 -0.04 0.93 0.59 3fobB1 ILE 224 HD13 -0.74 0.00 -0.10 -0.04 0.88 0.00 3fobB1 HIS 225 H 0.00 0.66 0.37 -0.55 8.41 8.90 3fobB1 HIS 225 HA 0.06 0.02 0.93 -0.75 4.63 4.88 3fobB1 HIS 225 HB2 0.13 0.02 -0.30 -0.04 3.26 3.07 3fobB1 HIS 225 HB3 -0.10 0.01 -0.10 -0.04 3.20 2.96 3fobB1 HIS 225 HD2 0.09 0.15 0.18 -0.04 6.97 7.35 3fobB1 HIS 225 HE1 0.05 0.28 -0.10 -0.04 7.75 7.93 3fobB1 GLY 226 H 0.06 0.17 0.20 -0.55 8.43 8.32 3fobB1 GLY 226 HA2 -0.07 0.12 0.83 -0.51 4.01 4.38 3fobB1 GLY 226 HA3 -0.01 0.22 0.25 -0.51 4.01 3.96 3fobB1 ASP 227 H -0.10 0.42 0.30 -0.55 8.40 8.47 3fobB1 ASP 227 HA -0.08 0.10 0.70 -0.75 4.63 4.60 3fobB1 ASP 227 HB2 -0.08 0.04 0.15 -0.04 2.71 2.77 3fobB1 ASP 227 HB3 -0.15 0.03 -0.02 -0.04 2.70 2.51 3fobB1 SER 228 H -0.01 0.44 -0.32 -0.55 8.46 8.03 3fobB1 SER 228 HA 0.02 0.17 0.64 -0.75 4.49 4.56 3fobB1 SER 228 HB2 0.00 0.10 -0.31 -0.04 3.95 3.71 3fobB1 SER 228 HB3 0.02 -0.09 0.02 -0.04 3.93 3.83 3fobB1 ASP 229 H 0.07 0.17 -0.18 -0.55 8.40 7.91 3fobB1 ASP 229 HA 0.04 -0.04 0.47 -0.75 4.63 4.35 3fobB1 ASP 229 HB2 0.14 0.02 -0.10 -0.04 2.71 2.72 3fobB1 ASP 229 HB3 0.20 0.06 0.01 -0.04 2.70 2.93 3fobB1 ALA 230 H -0.00 0.23 0.23 -0.55 8.40 8.31 3fobB1 ALA 230 HA 0.03 0.11 0.42 -0.75 4.34 4.15 3fobB1 ALA 230 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 3fobB1 THR 231 H -0.14 -0.06 -0.13 -0.55 8.28 7.40 3fobB1 THR 231 HA 0.02 0.15 0.48 -0.75 4.39 4.29 3fobB1 THR 231 HB -0.81 -0.03 0.06 -0.04 4.32 3.50 3fobB1 THR 231 HG23 0.07 0.01 -0.04 -0.04 1.22 1.23 3fobB1 VAL 232 H -0.12 -0.09 -0.31 -0.55 8.24 7.17 3fobB1 VAL 232 HA 0.03 0.26 0.74 -0.75 4.13 4.41 3fobB1 VAL 232 HB 0.05 -0.08 0.06 -0.04 2.12 2.10 3fobB1 VAL 232 HG13 0.16 0.00 -0.28 -0.04 0.97 0.81 3fobB1 VAL 232 HG23 -0.20 -0.02 -0.22 -0.04 0.95 0.48 3fobB1 PRO 233 HA 0.08 0.04 0.46 -0.51 4.44 4.51 3fobB1 PRO 233 HB2 0.07 -0.08 0.01 -0.04 2.28 2.24 3fobB1 PRO 233 HB3 0.02 0.01 0.07 -0.04 2.02 2.08 3fobB1 PRO 233 HG2 0.20 0.08 0.01 -0.04 2.03 2.27 3fobB1 PRO 233 HG3 0.08 0.16 -0.04 -0.04 2.03 2.19 3fobB1 PRO 233 HD2 0.13 0.10 0.02 -0.04 3.68 3.89 3fobB1 PRO 233 HD3 0.06 0.25 -0.70 -0.04 3.65 3.22 3fobB1 PHE 234 H 0.08 0.21 0.21 -0.55 8.34 8.28 3fobB1 PHE 234 HA -0.86 -0.00 0.49 -0.75 4.62 3.49 3fobB1 PHE 234 HB2 -0.22 0.22 0.15 -0.04 3.15 3.26 3fobB1 PHE 234 HB3 -0.18 0.00 0.14 -0.04 3.06 2.98 3fobB1 PHE 234 HD2 -0.35 -0.00 -0.04 -0.04 7.28 6.84 3fobB1 PHE 234 HE2 -0.09 0.08 -0.19 -0.04 7.38 7.13 3fobB1 PHE 234 HZ -0.09 0.10 -0.13 -0.04 7.32 7.17 3fobB1 GLU 235 H -0.25 0.12 -0.28 -0.55 8.60 7.64 3fobB1 GLU 235 HA -0.49 0.00 0.14 -0.75 4.29 3.19 3fobB1 GLU 235 HB2 -1.25 0.09 -0.13 -0.04 2.09 0.75 3fobB1 GLU 235 HB3 -0.53 0.00 0.01 -0.04 1.99 1.43 3fobB1 GLU 235 HG2 -0.26 0.05 -0.00 -0.04 2.34 2.08 3fobB1 GLU 235 HG3 -0.15 0.00 0.02 -0.04 2.34 2.17 3fobB1 TYR 236 H -0.30 0.30 -0.54 -0.55 8.29 7.20 3fobB1 TYR 236 HA -0.13 0.29 0.82 -0.75 4.56 4.79 3fobB1 TYR 236 HB2 -0.07 -0.04 -0.11 -0.04 3.06 2.80 3fobB1 TYR 236 HB3 -0.08 0.06 -0.14 -0.04 2.98 2.78 3fobB1 TYR 236 HD2 -0.08 0.08 -0.06 -0.04 7.15 7.04 3fobB1 TYR 236 HE2 -0.07 -0.04 -0.04 -0.04 6.85 6.66 3fobB1 SER 237 H -0.26 0.19 -0.30 -0.55 8.46 7.55 3fobB1 SER 237 HA -0.03 0.25 0.75 -0.75 4.49 4.71 3fobB1 SER 237 HB2 0.08 0.36 0.05 -0.04 3.95 4.39 3fobB1 SER 237 HB3 0.05 0.02 -0.29 -0.04 3.93 3.67 3fobB1 GLY 238 H -0.33 0.15 0.14 -0.55 8.43 7.84 3fobB1 GLY 238 HA2 -0.01 0.08 0.30 -0.51 4.01 3.87 3fobB1 GLY 238 HA3 0.05 -0.02 0.30 -0.51 4.01 3.83 3fobB1 LYS 239 H -1.12 0.48 -0.11 -0.55 8.42 7.11 3fobB1 LYS 239 HA -0.51 0.04 0.42 -0.75 4.32 3.52 3fobB1 LYS 239 HB2 -1.57 -0.11 -0.12 -0.04 1.87 0.03 3fobB1 LYS 239 HB3 -0.58 0.09 -0.03 -0.04 1.79 1.24 3fobB1 LYS 239 HG2 -0.21 0.05 -0.23 -0.04 1.46 1.03 3fobB1 LYS 239 HG3 -0.23 -0.02 -0.02 -0.04 1.46 1.15 3fobB1 LYS 239 HD2 -0.21 -0.09 -0.05 -0.04 1.69 1.30 3fobB1 LYS 239 HD3 -0.27 0.11 -0.01 -0.04 1.68 1.47 3fobB1 LYS 239 HE2 -0.05 0.00 -0.05 -0.04 2.99 2.85 3fobB1 LYS 239 HE3 -0.07 -0.03 -0.03 -0.04 2.99 2.83 3fobB1 LEU 240 H -0.27 0.21 -0.31 -0.55 8.37 7.46 3fobB1 LEU 240 HA -0.12 0.04 0.39 -0.75 4.35 3.91 3fobB1 LEU 240 HB2 -0.08 0.14 0.02 -0.04 1.64 1.68 3fobB1 LEU 240 HB3 -0.05 -0.04 0.03 -0.04 1.64 1.53 3fobB1 LEU 240 HG -0.17 -0.07 -0.09 -0.04 1.64 1.27 3fobB1 LEU 240 HD13 0.01 0.03 -0.02 -0.04 0.93 0.91 3fobB1 LEU 240 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.67 3fobB1 THR 241 H -0.16 0.51 -0.17 -0.55 8.28 7.91 3fobB1 THR 241 HA -0.23 0.02 0.25 -0.75 4.39 3.67 3fobB1 THR 241 HB -0.20 0.04 -0.00 -0.04 4.32 4.11 3fobB1 THR 241 HG23 -0.82 -0.02 -0.19 -0.04 1.22 0.15 3fobB1 HIS 242 H 0.00 0.52 -0.22 -0.55 8.41 8.18 3fobB1 HIS 242 HA -0.04 0.04 0.43 -0.75 4.63 4.31 3fobB1 HIS 242 HB2 0.01 -0.06 0.03 -0.04 3.26 3.20 3fobB1 HIS 242 HB3 -0.06 0.21 0.13 -0.04 3.20 3.43 3fobB1 HIS 242 HD2 0.01 -0.05 -0.08 -0.04 6.97 6.80 3fobB1 HIS 242 HE1 0.02 0.26 -0.03 -0.04 7.75 7.97 3fobB1 GLU 243 H -0.09 0.31 -0.31 -0.55 8.60 7.97 3fobB1 GLU 243 HA -0.28 0.01 0.31 -0.75 4.29 3.57 3fobB1 GLU 243 HB2 -0.10 0.05 0.12 -0.04 2.09 2.12 3fobB1 GLU 243 HB3 -0.10 -0.06 0.01 -0.04 1.99 1.80 3fobB1 GLU 243 HG2 -0.12 -0.04 -0.01 -0.04 2.34 2.12 3fobB1 GLU 243 HG3 -0.08 0.19 0.03 -0.04 2.34 2.44 3fobB1 ALA 244 H -0.12 0.31 -0.46 -0.55 8.40 7.59 3fobB1 ALA 244 HA -0.07 -0.02 0.38 -0.75 4.34 3.88 3fobB1 ALA 244 HB3 -0.11 -0.01 0.03 -0.04 1.41 1.29 3fobB1 ILE 245 H -0.09 0.30 -0.41 -0.55 8.25 7.51 3fobB1 ILE 245 HA 0.02 0.29 0.96 -0.75 4.18 4.70 3fobB1 ILE 245 HB 0.03 -0.06 0.11 -0.04 1.89 1.93 3fobB1 ILE 245 HG12 -0.09 0.16 -0.10 -0.04 1.49 1.42 3fobB1 ILE 245 HG13 -0.17 0.02 -0.12 -0.04 1.21 0.90 3fobB1 ILE 245 HG23 0.18 0.03 -0.13 -0.04 0.93 0.97 3fobB1 ILE 245 HD13 -0.28 -0.06 -0.09 -0.04 0.88 0.41 3fobB1 PRO 246 HA -0.00 0.02 0.44 -0.51 4.44 4.38 3fobB1 PRO 246 HB2 0.04 -0.00 -0.00 -0.04 2.28 2.28 3fobB1 PRO 246 HB3 0.02 -0.04 0.10 -0.04 2.02 2.06 3fobB1 PRO 246 HG2 0.04 0.02 0.12 -0.04 2.03 2.17 3fobB1 PRO 246 HG3 0.01 0.02 0.09 -0.04 2.03 2.12 3fobB1 PRO 246 HD2 0.08 0.19 0.28 -0.04 3.68 4.18 3fobB1 PRO 246 HD3 0.03 0.35 0.31 -0.04 3.65 4.30 3fobB1 ASN 247 H 0.04 0.12 0.19 -0.55 8.53 8.33 3fobB1 ASN 247 HA 0.08 -0.03 0.33 -0.75 4.76 4.38 3fobB1 ASN 247 HB2 0.09 0.22 0.04 -0.04 2.88 3.20 3fobB1 ASN 247 HB3 0.08 -0.06 0.10 -0.04 2.79 2.88 3fobB1 ASN 247 HD21 0.04 -0.04 -0.11 -0.04 7.03 6.88 3fobB1 ASN 247 HD22 0.06 0.08 -0.19 -0.04 7.74 7.65 3fobB1 SER 248 H 0.10 0.36 -0.56 -0.55 8.46 7.82 3fobB1 SER 248 HA 0.16 0.06 0.56 -0.75 4.49 4.52 3fobB1 SER 248 HB2 0.17 -0.11 -0.00 -0.04 3.95 3.96 3fobB1 SER 248 HB3 0.14 0.04 0.02 -0.04 3.93 4.09 3fobB1 LYS 249 H 0.05 0.71 0.49 -0.55 8.42 9.11 3fobB1 LYS 249 HA 0.00 0.13 0.92 -0.75 4.32 4.62 3fobB1 LYS 249 HB2 0.07 0.05 0.11 -0.04 1.87 2.05 3fobB1 LYS 249 HB3 -0.01 0.06 0.22 -0.04 1.79 2.03 3fobB1 LYS 249 HG2 0.01 -0.00 -0.06 -0.04 1.46 1.36 3fobB1 LYS 249 HG3 -0.11 -0.11 -0.40 -0.04 1.46 0.80 3fobB1 LYS 249 HD2 -0.07 0.20 0.03 -0.04 1.69 1.81 3fobB1 LYS 249 HD3 -0.01 -0.00 0.14 -0.04 1.68 1.76 3fobB1 LYS 249 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 3fobB1 LYS 249 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 3fobB1 VAL 250 H -0.17 0.20 0.18 -0.55 8.24 7.90 3fobB1 VAL 250 HA -0.13 0.28 1.05 -0.75 4.13 4.58 3fobB1 VAL 250 HB -0.22 -0.01 0.09 -0.04 2.12 1.94 3fobB1 VAL 250 HG13 -0.05 -0.04 -0.20 -0.04 0.97 0.64 3fobB1 VAL 250 HG23 -0.69 0.02 -0.15 -0.04 0.95 0.10 3fobB1 ALA 251 H -0.10 0.78 0.27 -0.55 8.40 8.80 3fobB1 ALA 251 HA -0.09 0.13 0.70 -0.75 4.34 4.33 3fobB1 ALA 251 HB3 -0.10 0.00 0.08 -0.04 1.41 1.36 3fobB1 LEU 252 H -0.14 0.25 -0.00 -0.55 8.37 7.93 3fobB1 LEU 252 HA -0.28 0.23 0.79 -0.75 4.35 4.33 3fobB1 LEU 252 HB2 -0.45 0.01 -0.01 -0.04 1.64 1.15 3fobB1 LEU 252 HB3 -0.22 0.01 0.12 -0.04 1.64 1.51 3fobB1 LEU 252 HG -0.28 -0.06 -0.28 -0.04 1.64 0.98 3fobB1 LEU 252 HD13 -1.04 0.04 -0.20 -0.04 0.93 -0.31 3fobB1 LEU 252 HD23 -0.31 0.01 -0.06 -0.04 0.89 0.49 3fobB1 ILE 253 H -0.13 0.64 0.35 -0.55 8.25 8.55 3fobB1 ILE 253 HA -0.07 0.14 0.49 -0.75 4.18 3.99 3fobB1 ILE 253 HB -0.12 -0.10 0.07 -0.04 1.89 1.70 3fobB1 ILE 253 HG12 -0.02 0.06 -0.13 -0.04 1.49 1.36 3fobB1 ILE 253 HG13 0.04 -0.02 -0.17 -0.04 1.21 1.02 3fobB1 ILE 253 HG23 -0.15 0.02 -0.19 -0.04 0.93 0.57 3fobB1 ILE 253 HD13 -0.03 0.01 -0.35 -0.04 0.88 0.46 3fobB1 LYS 254 H -0.06 0.22 0.20 -0.55 8.42 8.23 3fobB1 LYS 254 HA -0.08 -0.01 0.46 -0.75 4.32 3.94 3fobB1 LYS 254 HB2 -0.02 0.02 0.19 -0.04 1.87 2.03 3fobB1 LYS 254 HB3 -0.01 0.05 -0.03 -0.04 1.79 1.75 3fobB1 LYS 254 HG2 -0.05 -0.03 0.04 -0.04 1.46 1.38 3fobB1 LYS 254 HG3 -0.04 0.06 0.06 -0.04 1.46 1.50 3fobB1 LYS 254 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 3fobB1 LYS 254 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 3fobB1 LYS 254 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 3fobB1 LYS 254 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 3fobB1 GLY 255 H -0.05 0.12 0.18 -0.55 8.43 8.13 3fobB1 GLY 255 HA2 -0.00 0.03 0.30 -0.51 4.01 3.82 3fobB1 GLY 255 HA3 0.05 0.16 0.56 -0.51 4.01 4.26 3fobB1 GLY 256 H -0.21 0.26 -0.23 -0.55 8.43 7.70 3fobB1 GLY 256 HA2 -0.52 0.15 0.36 -0.51 4.01 3.49 3fobB1 GLY 256 HA3 -0.27 -0.04 0.25 -0.51 4.01 3.44 3fobB1 PRO 257 HA 0.03 0.38 0.38 -0.51 4.44 4.72 3fobB1 PRO 257 HB2 0.05 0.03 -0.05 -0.04 2.28 2.26 3fobB1 PRO 257 HB3 0.08 0.16 -0.63 -0.04 2.02 1.59 3fobB1 PRO 257 HG2 0.14 -0.16 -0.39 -0.04 2.03 1.57 3fobB1 PRO 257 HG3 0.18 0.21 -0.17 -0.04 2.03 2.21 3fobB1 PRO 257 HD2 0.06 -0.08 0.02 -0.04 3.68 3.64 3fobB1 PRO 257 HD3 0.14 0.36 0.16 -0.04 3.65 4.27 3fobB1 HIS 258 H 0.01 0.27 0.21 -0.55 8.41 8.35 3fobB1 HIS 258 HA -0.16 0.02 0.60 -0.75 4.63 4.35 3fobB1 HIS 258 HB2 -0.26 -0.21 0.25 -0.04 3.26 3.00 3fobB1 HIS 258 HB3 -0.65 0.24 0.31 -0.04 3.20 3.06 3fobB1 HIS 258 HD2 -1.60 0.04 0.01 -0.04 6.97 5.38 3fobB1 HIS 258 HE1 -0.43 0.22 0.15 -0.04 7.75 7.65 3fobB1 GLY 259 H -0.19 0.61 0.07 -0.55 8.43 8.39 3fobB1 GLY 259 HA2 -0.10 0.09 0.42 -0.51 4.01 3.91 3fobB1 GLY 259 HA3 0.04 0.06 0.33 -0.51 4.01 3.93 3fobB1 LEU 260 H 0.03 0.58 -0.32 -0.55 8.37 8.11 3fobB1 LEU 260 HA 0.13 0.02 0.10 -0.75 4.35 3.85 3fobB1 LEU 260 HB2 0.00 -0.04 -0.02 -0.04 1.64 1.55 3fobB1 LEU 260 HB3 0.01 0.29 -0.08 -0.04 1.64 1.82 3fobB1 LEU 260 HG 0.30 0.00 -0.41 -0.04 1.64 1.49 3fobB1 LEU 260 HD13 0.04 -0.01 -0.22 -0.04 0.93 0.70 3fobB1 LEU 260 HD23 0.17 -0.01 -0.05 -0.04 0.89 0.96 3fobB1 ASN 261 H -0.23 0.15 -0.28 -0.55 8.53 7.64 3fobB1 ASN 261 HA -0.59 0.12 0.48 -0.75 4.76 4.01 3fobB1 ASN 261 HB2 -0.70 0.03 -0.04 -0.04 2.88 2.12 3fobB1 ASN 261 HB3 -1.38 0.03 -0.03 -0.04 2.79 1.37 3fobB1 ASN 261 HD21 -1.26 -0.02 -0.15 -0.04 7.03 5.55 3fobB1 ASN 261 HD22 -0.88 -0.02 -0.14 -0.04 7.74 6.66 3fobB1 ALA 262 H -0.06 0.31 -0.31 -0.55 8.40 7.80 3fobB1 ALA 262 HA -0.51 0.13 0.78 -0.75 4.34 3.99 3fobB1 ALA 262 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 3fobB1 THR 263 H 0.03 0.25 0.07 -0.55 8.28 8.07 3fobB1 THR 263 HA -0.23 0.20 0.44 -0.75 4.39 4.05 3fobB1 THR 263 HB 0.01 0.05 0.04 -0.04 4.32 4.38 3fobB1 THR 263 HG23 0.17 0.06 -0.06 -0.04 1.22 1.34 3fobB1 HIS 264 H 0.06 0.42 -0.26 -0.55 8.41 8.09 3fobB1 HIS 264 HA -0.05 0.16 0.74 -0.75 4.63 4.73 3fobB1 HIS 264 HB2 0.03 0.07 0.09 -0.04 3.26 3.41 3fobB1 HIS 264 HB3 0.03 -0.14 0.13 -0.04 3.20 3.18 3fobB1 HIS 264 HD2 -0.00 -0.04 -0.05 -0.04 6.97 6.84 3fobB1 HIS 264 HE1 0.01 0.14 -0.11 -0.04 7.75 7.74 3fobB1 ALA 265 H -0.19 0.34 -0.38 -0.55 8.40 7.62 3fobB1 ALA 265 HA 0.02 0.13 0.25 -0.75 4.34 3.98 3fobB1 ALA 265 HB3 -0.15 0.05 0.05 -0.04 1.41 1.31 3fobB1 LYS 266 H -0.00 0.11 -0.27 -0.55 8.42 7.70 3fobB1 LYS 266 HA 0.07 0.11 0.33 -0.75 4.32 4.08 3fobB1 LYS 266 HB2 0.01 0.04 0.06 -0.04 1.87 1.94 3fobB1 LYS 266 HB3 0.01 -0.04 0.05 -0.04 1.79 1.77 3fobB1 LYS 266 HG2 0.04 0.01 -0.20 -0.04 1.46 1.26 3fobB1 LYS 266 HG3 0.03 0.03 0.01 -0.04 1.46 1.49 3fobB1 LYS 266 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 3fobB1 LYS 266 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 3fobB1 LYS 266 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.89 3fobB1 LYS 266 HE3 0.00 0.02 -0.02 -0.04 2.99 2.96 3fobB1 GLU 267 H 0.10 0.12 -0.20 -0.55 8.60 8.07 3fobB1 GLU 267 HA 0.06 0.10 0.56 -0.75 4.29 4.26 3fobB1 GLU 267 HB2 0.14 0.06 0.06 -0.04 2.09 2.31 3fobB1 GLU 267 HB3 0.06 -0.01 -0.02 -0.04 1.99 1.98 3fobB1 GLU 267 HG2 0.05 0.04 0.00 -0.04 2.34 2.39 3fobB1 GLU 267 HG3 0.07 -0.07 -0.02 -0.04 2.34 2.28 3fobB1 PHE 268 H 0.26 0.59 -0.12 -0.55 8.34 8.52 3fobB1 PHE 268 HA 0.05 -0.02 0.31 -0.75 4.62 4.21 3fobB1 PHE 268 HB2 0.07 0.06 -0.06 -0.04 3.15 3.18 3fobB1 PHE 268 HB3 0.09 0.10 0.09 -0.04 3.06 3.30 3fobB1 PHE 268 HD2 0.11 0.03 -0.28 -0.04 7.28 7.10 3fobB1 PHE 268 HE2 0.23 0.00 -0.14 -0.04 7.38 7.43 3fobB1 PHE 268 HZ 0.42 0.01 -0.14 -0.04 7.32 7.57 3fobB1 ASN 269 H 0.26 0.75 -0.15 -0.55 8.53 8.85 3fobB1 ASN 269 HA 0.22 -0.01 0.29 -0.75 4.76 4.51 3fobB1 ASN 269 HB2 0.14 0.10 0.12 -0.04 2.88 3.20 3fobB1 ASN 269 HB3 0.14 -0.04 -0.03 -0.04 2.79 2.81 3fobB1 ASN 269 HD21 0.19 0.39 0.10 -0.04 7.03 7.67 3fobB1 ASN 269 HD22 0.14 -0.07 -0.01 -0.04 7.74 7.76 3fobB1 GLU 270 H 0.08 0.49 -0.16 -0.55 8.60 8.46 3fobB1 GLU 270 HA 0.05 0.03 0.45 -0.75 4.29 4.07 3fobB1 GLU 270 HB2 0.05 0.08 0.16 -0.04 2.09 2.34 3fobB1 GLU 270 HB3 0.04 0.03 0.18 -0.04 1.99 2.20 3fobB1 GLU 270 HG2 0.03 -0.00 -0.22 -0.04 2.34 2.10 3fobB1 GLU 270 HG3 0.03 -0.01 0.02 -0.04 2.34 2.35 3fobB1 ALA 271 H -0.01 0.58 -0.11 -0.55 8.40 8.31 3fobB1 ALA 271 HA -0.01 0.01 0.39 -0.75 4.34 3.98 3fobB1 ALA 271 HB3 -0.12 0.01 0.05 -0.04 1.41 1.31 3fobB1 LEU 272 H -0.09 0.51 -0.18 -0.55 8.37 8.07 3fobB1 LEU 272 HA -0.01 -0.00 0.35 -0.75 4.35 3.93 3fobB1 LEU 272 HB2 -0.17 0.01 0.04 -0.04 1.64 1.48 3fobB1 LEU 272 HB3 0.03 0.10 0.09 -0.04 1.64 1.82 3fobB1 LEU 272 HG -0.02 0.05 -0.22 -0.04 1.64 1.41 3fobB1 LEU 272 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 3fobB1 LEU 272 HD23 0.14 -0.02 -0.12 -0.04 0.89 0.84 3fobB1 LEU 273 H 0.05 0.59 -0.12 -0.55 8.37 8.34 3fobB1 LEU 273 HA 0.04 0.05 0.32 -0.75 4.35 4.01 3fobB1 LEU 273 HB2 0.07 0.05 0.08 -0.04 1.64 1.80 3fobB1 LEU 273 HB3 0.10 -0.00 -0.04 -0.04 1.64 1.65 3fobB1 LEU 273 HG 0.08 0.02 -0.01 -0.04 1.64 1.69 3fobB1 LEU 273 HD13 0.09 -0.03 -0.11 -0.04 0.93 0.84 3fobB1 LEU 273 HD23 0.15 0.00 -0.09 -0.04 0.89 0.91 3fobB1 LEU 274 H 0.06 0.51 -0.16 -0.55 8.37 8.23 3fobB1 LEU 274 HA 0.05 0.03 0.49 -0.75 4.35 4.17 3fobB1 LEU 274 HB2 0.06 0.12 0.15 -0.04 1.64 1.92 3fobB1 LEU 274 HB3 0.07 -0.03 -0.09 -0.04 1.64 1.54 3fobB1 LEU 274 HG 0.04 0.08 0.01 -0.04 1.64 1.73 3fobB1 LEU 274 HD13 0.03 -0.03 -0.04 -0.04 0.93 0.86 3fobB1 LEU 274 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.87 3fobB1 PHE 275 H 0.18 0.45 -0.21 -0.55 8.34 8.21 3fobB1 PHE 275 HA -0.00 -0.00 0.40 -0.75 4.62 4.27 3fobB1 PHE 275 HB2 -0.03 -0.05 0.05 -0.04 3.15 3.08 3fobB1 PHE 275 HB3 -0.05 0.12 0.11 -0.04 3.06 3.19 3fobB1 PHE 275 HD2 -0.03 0.01 -0.13 -0.04 7.28 7.09 3fobB1 PHE 275 HE2 0.00 -0.04 -0.24 -0.04 7.38 7.06 3fobB1 PHE 275 HZ 0.03 0.11 -0.56 -0.04 7.32 6.86 3fobB1 LEU 276 H 0.04 0.47 -0.16 -0.55 8.37 8.18 3fobB1 LEU 276 HA -0.26 0.02 0.28 -0.75 4.35 3.63 3fobB1 LEU 276 HB2 -0.10 0.03 0.10 -0.04 1.64 1.63 3fobB1 LEU 276 HB3 -0.29 0.01 -0.05 -0.04 1.64 1.26 3fobB1 LEU 276 HG -0.06 0.05 -0.04 -0.04 1.64 1.54 3fobB1 LEU 276 HD13 -0.58 -0.04 -0.16 -0.04 0.93 0.11 3fobB1 LEU 276 HD23 -0.28 -0.01 -0.09 -0.04 0.89 0.48 3fobB1 LYS 277 H 0.02 0.36 -0.31 -0.55 8.42 7.94 3fobB1 LYS 277 HA 0.06 0.15 0.50 -0.75 4.32 4.27 3fobB1 LYS 277 HB2 0.04 -0.08 0.12 -0.04 1.87 1.91 3fobB1 LYS 277 HB3 0.11 -0.01 0.05 -0.04 1.79 1.89 3fobB1 LYS 277 HG2 0.05 0.24 0.14 -0.04 1.46 1.84 3fobB1 LYS 277 HG3 0.02 0.05 -0.23 -0.04 1.46 1.27 3fobB1 LYS 277 HD2 0.03 -0.08 -0.02 -0.04 1.69 1.58 3fobB1 LYS 277 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.60 3fobB1 LYS 277 HE2 0.05 -0.00 -0.00 -0.04 2.99 2.99 3fobB1 LYS 277 HE3 0.06 0.12 -0.06 -0.04 2.99 3.07 3fobB1 ASP 278 H -0.09 0.25 -0.56 -0.55 8.40 7.44 3fobB1 ASP 278 HA -0.02 0.09 0.47 -0.75 4.63 4.42 3fobB1 ASP 278 HB2 -0.00 0.05 0.01 -0.04 2.71 2.74 3fobB1 ASP 278 HB3 -0.08 0.10 0.08 -0.04 2.70 2.76