============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. HIS 2 0.900 57.467 28.444 62.557 -99.200 -91.000 TRP 4 1.040 56.304 32.166 66.101 -99.200 -91.000 TRP6 4 1.020 54.888 32.089 64.218 -99.200 -91.000 TYR 27 0.840 34.295 19.201 63.740 -99.200 -91.000 TYR 33 0.840 33.446 24.131 75.472 -99.200 -91.000 PHE 41 1.000 47.899 43.833 64.117 -99.200 -91.000 TYR 56 0.840 26.291 24.749 66.464 -99.200 -91.000 PHE 59 1.000 25.835 30.583 67.458 -99.200 -91.000 PHE 73 1.000 57.366 38.897 59.593 -99.200 -91.000 TYR 75 0.840 49.239 43.904 55.943 -99.200 -91.000 PHE 82 1.000 56.204 33.214 59.635 -99.200 -91.000 PHE 88 1.000 45.581 31.498 68.005 -99.200 -91.000 TRP 92 1.040 45.635 27.375 72.093 -99.200 -91.000 TRP6 92 1.020 43.462 27.053 71.232 -99.200 -91.000 PHE 104 1.000 42.790 31.048 63.849 -99.200 -91.000 HIS 111 0.900 49.462 31.514 52.295 -99.200 -91.000 HIS 120 0.900 52.432 29.302 60.490 -99.200 -91.000 PHE 123 1.000 53.259 26.981 65.795 -99.200 -91.000 TYR 137 0.840 46.370 32.233 46.488 -99.200 -91.000 PHE 140 1.000 34.622 35.661 44.081 -99.200 -91.000 TRP 149 1.040 26.748 26.586 47.742 -99.200 -91.000 TRP6 149 1.020 28.325 25.341 46.510 -99.200 -91.000 TYR 151 0.840 32.519 23.817 44.960 -99.200 -91.000 TYR 153 0.840 36.785 26.385 41.099 -99.200 -91.000 PHE 173 1.000 35.419 36.418 49.105 -99.200 -91.000 HIS 178 0.900 46.290 20.225 60.760 -99.200 -91.000 PHE 191 1.000 30.738 27.227 63.517 -99.200 -91.000 HIS 206 0.900 36.330 43.842 64.882 -99.200 -91.000 TYR 208 0.840 33.549 39.900 74.940 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hd0B1 LEU 6 HA -0.19 -0.05 0.16 -0.75 4.35 3.51 3hd0B1 LEU 6 HB2 -0.63 -0.03 -0.07 -0.04 1.64 0.87 3hd0B1 LEU 6 HB3 -0.25 -0.03 -0.03 -0.04 1.64 1.30 3hd0B1 LEU 6 HG -0.92 0.01 -0.02 -0.04 1.64 0.67 3hd0B1 LEU 6 HD13 -0.52 0.03 -0.14 -0.04 0.93 0.26 3hd0B1 LEU 6 HD23 -0.24 0.00 0.00 -0.04 0.89 0.62 3hd0B1 HIS 7 H -0.43 0.41 0.14 -0.55 8.41 7.99 3hd0B1 HIS 7 HA -0.09 0.02 0.36 -0.75 4.63 4.16 3hd0B1 HIS 7 HB2 -0.11 -0.11 0.14 -0.04 3.26 3.15 3hd0B1 HIS 7 HB3 -0.12 0.13 0.02 -0.04 3.20 3.18 3hd0B1 HIS 7 HD2 -0.14 0.04 -0.24 -0.04 6.97 6.58 3hd0B1 HIS 7 HE1 -2.34 -0.07 -0.12 -0.04 7.75 5.17 3hd0B1 ARG 8 H 0.06 0.07 0.10 -0.55 8.46 8.14 3hd0B1 ARG 8 HA -0.04 0.17 0.73 -0.75 4.34 4.45 3hd0B1 ARG 8 HB2 0.08 0.02 0.06 -0.04 1.90 2.01 3hd0B1 ARG 8 HB3 0.11 -0.19 0.07 -0.04 1.80 1.75 3hd0B1 ARG 8 HG2 0.06 0.03 0.03 -0.04 1.67 1.75 3hd0B1 ARG 8 HG3 0.03 0.03 -0.03 -0.04 1.67 1.65 3hd0B1 ARG 8 HD2 0.04 0.03 -0.01 -0.04 3.22 3.24 3hd0B1 ARG 8 HD3 0.04 0.01 -0.01 -0.04 3.22 3.22 3hd0B1 TRP 9 H 0.26 0.11 0.16 -0.55 7.97 7.96 3hd0B1 TRP 9 HA 0.28 0.26 0.93 -0.75 4.62 5.34 3hd0B1 TRP 9 HB2 0.04 -0.03 0.09 -0.04 3.23 3.29 3hd0B1 TRP 9 HB3 0.05 0.06 0.13 -0.04 3.23 3.43 3hd0B1 TRP 9 HD1 -0.07 -0.01 -0.02 -0.04 7.22 7.07 3hd0B1 TRP 9 HE1 -0.40 0.06 -0.10 -0.04 10.20 9.72 3hd0B1 TRP 9 HE3 -0.25 -0.03 0.11 -0.04 7.59 7.38 3hd0B1 TRP 9 HZ2 -1.22 0.05 -0.11 -0.04 7.44 6.12 3hd0B1 TRP 9 HZ3 -1.68 -0.13 -0.27 -0.04 7.13 5.01 3hd0B1 TRP 9 HH2 -1.24 -0.03 -0.09 -0.04 7.19 5.79 3hd0B1 ASP 10 H 0.25 0.01 -0.02 -0.55 8.40 8.08 3hd0B1 ASP 10 HA 0.28 0.22 0.45 -0.75 4.63 4.82 3hd0B1 ASP 10 HB2 0.17 -0.06 0.10 -0.04 2.71 2.89 3hd0B1 ASP 10 HB3 0.13 0.00 0.13 -0.04 2.70 2.92 3hd0B1 LEU 11 H 0.33 0.31 -0.59 -0.55 8.37 7.87 3hd0B1 LEU 11 HA 0.11 0.11 0.38 -0.75 4.35 4.20 3hd0B1 LEU 11 HB2 0.10 0.03 -0.16 -0.04 1.64 1.57 3hd0B1 LEU 11 HB3 0.05 -0.07 -0.12 -0.04 1.64 1.46 3hd0B1 LEU 11 HG 0.21 -0.17 -0.43 -0.04 1.64 1.22 3hd0B1 LEU 11 HD13 0.15 0.05 -0.18 -0.04 0.93 0.91 3hd0B1 LEU 11 HD23 0.07 -0.01 -0.17 -0.04 0.89 0.74 3hd0B1 PRO 12 HA -0.02 0.20 0.63 -0.51 4.44 4.75 3hd0B1 PRO 12 HB2 -0.00 -0.24 0.00 -0.04 2.28 2.00 3hd0B1 PRO 12 HB3 -0.01 0.09 0.14 -0.04 2.02 2.19 3hd0B1 PRO 12 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 3hd0B1 PRO 12 HG3 0.01 0.12 0.10 -0.04 2.03 2.22 3hd0B1 PRO 12 HD2 0.04 0.01 0.20 -0.04 3.68 3.88 3hd0B1 PRO 12 HD3 0.05 0.27 0.21 -0.04 3.65 4.14 3hd0B1 PRO 13 HA 0.12 0.12 0.38 -0.51 4.44 4.55 3hd0B1 PRO 13 HB2 -0.03 -0.02 0.08 -0.04 2.28 2.26 3hd0B1 PRO 13 HB3 0.01 0.08 0.06 -0.04 2.02 2.12 3hd0B1 PRO 13 HG2 -0.12 0.05 0.08 -0.04 2.03 2.00 3hd0B1 PRO 13 HG3 -0.27 0.13 0.09 -0.04 2.03 1.93 3hd0B1 PRO 13 HD2 -0.08 0.06 0.21 -0.04 3.68 3.83 3hd0B1 PRO 13 HD3 -0.19 0.21 0.24 -0.04 3.65 3.88 3hd0B1 GLU 14 H -0.02 0.12 -0.22 -0.55 8.60 7.93 3hd0B1 GLU 14 HA -0.03 0.09 0.33 -0.75 4.29 3.92 3hd0B1 GLU 14 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.07 3hd0B1 GLU 14 HB3 -0.02 0.04 0.00 -0.04 1.99 1.97 3hd0B1 GLU 14 HG2 -0.02 0.04 0.01 -0.04 2.34 2.34 3hd0B1 GLU 14 HG3 -0.02 0.02 0.01 -0.04 2.34 2.31 3hd0B1 GLU 15 H -0.03 0.16 -0.21 -0.55 8.60 7.98 3hd0B1 GLU 15 HA -0.04 0.06 0.57 -0.75 4.29 4.13 3hd0B1 GLU 15 HB2 -0.00 0.08 0.03 -0.04 2.09 2.16 3hd0B1 GLU 15 HB3 -0.01 0.02 0.08 -0.04 1.99 2.03 3hd0B1 GLU 15 HG2 -0.01 -0.09 0.04 -0.04 2.34 2.24 3hd0B1 GLU 15 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 3hd0B1 ALA 16 H -0.13 0.41 -0.32 -0.55 8.40 7.81 3hd0B1 ALA 16 HA -0.38 0.07 0.54 -0.75 4.34 3.82 3hd0B1 ALA 16 HB3 -1.09 0.05 0.03 -0.04 1.41 0.35 3hd0B1 ILE 17 H -0.13 0.40 -0.13 -0.55 8.25 7.84 3hd0B1 ILE 17 HA -0.06 0.07 0.55 -0.75 4.18 3.99 3hd0B1 ILE 17 HB -0.05 0.08 0.16 -0.04 1.89 2.04 3hd0B1 ILE 17 HG12 -0.02 0.01 -0.00 -0.04 1.49 1.43 3hd0B1 ILE 17 HG13 -0.06 0.12 0.02 -0.04 1.21 1.24 3hd0B1 ILE 17 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.77 3hd0B1 ILE 17 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.75 3hd0B1 LYS 18 H -0.06 0.37 -0.11 -0.55 8.42 8.06 3hd0B1 LYS 18 HA -0.04 -0.00 0.39 -0.75 4.32 3.91 3hd0B1 LYS 18 HB2 -0.05 0.10 0.15 -0.04 1.87 2.03 3hd0B1 LYS 18 HB3 -0.04 -0.01 0.00 -0.04 1.79 1.71 3hd0B1 LYS 18 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.40 3hd0B1 LYS 18 HG3 -0.03 0.15 0.10 -0.04 1.46 1.64 3hd0B1 LYS 18 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 3hd0B1 LYS 18 HD3 -0.02 0.00 0.00 -0.04 1.68 1.62 3hd0B1 LYS 18 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 3hd0B1 LYS 18 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 3hd0B1 VAL 19 H -0.09 0.48 -0.20 -0.55 8.24 7.88 3hd0B1 VAL 19 HA -0.12 -0.00 0.46 -0.75 4.13 3.71 3hd0B1 VAL 19 HB -0.09 0.10 0.17 -0.04 2.12 2.25 3hd0B1 VAL 19 HG13 -0.56 0.00 -0.17 -0.04 0.97 0.20 3hd0B1 VAL 19 HG23 -0.13 0.03 0.06 -0.04 0.95 0.87 3hd0B1 GLN 20 H -0.06 0.44 -0.26 -0.55 8.47 8.04 3hd0B1 GLN 20 HA -0.16 0.00 0.38 -0.75 4.36 3.83 3hd0B1 GLN 20 HB2 -0.00 0.13 0.24 -0.04 2.15 2.48 3hd0B1 GLN 20 HB3 0.00 -0.04 -0.04 -0.04 2.02 1.90 3hd0B1 GLN 20 HG2 -0.04 0.02 0.01 -0.04 2.40 2.35 3hd0B1 GLN 20 HG3 0.17 0.01 0.03 -0.04 2.39 2.55 3hd0B1 GLN 20 HE21 0.23 0.15 0.20 -0.04 6.97 7.51 3hd0B1 GLN 20 HE22 0.38 -0.09 -0.01 -0.04 7.69 7.92 3hd0B1 ASN 21 H -0.04 0.57 0.05 -0.55 8.53 8.56 3hd0B1 ASN 21 HA -0.03 -0.00 0.44 -0.75 4.76 4.41 3hd0B1 ASN 21 HB2 -0.04 0.15 0.22 -0.04 2.88 3.17 3hd0B1 ASN 21 HB3 -0.03 -0.05 0.02 -0.04 2.79 2.70 3hd0B1 ASN 21 HD21 -0.02 -0.07 -0.09 -0.04 7.03 6.81 3hd0B1 ASN 21 HD22 -0.03 -0.04 0.00 -0.04 7.74 7.64 3hd0B1 GLU 22 H -0.06 0.52 -0.11 -0.55 8.60 8.40 3hd0B1 GLU 22 HA -0.05 -0.05 0.41 -0.75 4.29 3.85 3hd0B1 GLU 22 HB2 -0.06 0.02 0.12 -0.04 2.09 2.14 3hd0B1 GLU 22 HB3 -0.08 0.11 0.09 -0.04 1.99 2.07 3hd0B1 GLU 22 HG2 -0.05 -0.03 -0.00 -0.04 2.34 2.22 3hd0B1 GLU 22 HG3 -0.05 0.01 -0.04 -0.04 2.34 2.22 3hd0B1 LEU 23 H -0.12 0.56 -0.02 -0.55 8.37 8.24 3hd0B1 LEU 23 HA -0.11 0.01 0.28 -0.75 4.35 3.77 3hd0B1 LEU 23 HB2 -0.24 0.04 0.06 -0.04 1.64 1.46 3hd0B1 LEU 23 HB3 -0.20 -0.04 -0.01 -0.04 1.64 1.35 3hd0B1 LEU 23 HG -0.21 0.19 -0.00 -0.04 1.64 1.57 3hd0B1 LEU 23 HD13 -0.30 -0.02 -0.10 -0.04 0.93 0.47 3hd0B1 LEU 23 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.67 3hd0B1 ARG 24 H -0.09 0.65 -0.17 -0.55 8.46 8.30 3hd0B1 ARG 24 HA -0.07 0.02 0.37 -0.75 4.34 3.91 3hd0B1 ARG 24 HB2 -0.05 0.08 0.10 -0.04 1.90 2.00 3hd0B1 ARG 24 HB3 -0.04 0.20 0.18 -0.04 1.80 2.10 3hd0B1 ARG 24 HG2 -0.02 -0.08 -0.07 -0.04 1.67 1.46 3hd0B1 ARG 24 HG3 -0.01 0.18 0.03 -0.04 1.67 1.83 3hd0B1 ARG 24 HD2 -0.02 0.03 -0.04 -0.04 3.22 3.15 3hd0B1 ARG 24 HD3 -0.00 -0.11 -0.07 -0.04 3.22 2.99 3hd0B1 LYS 25 H -0.05 0.35 -0.23 -0.55 8.42 7.94 3hd0B1 LYS 25 HA -0.02 0.06 0.51 -0.75 4.32 4.12 3hd0B1 LYS 25 HB2 -0.02 -0.06 0.14 -0.04 1.87 1.89 3hd0B1 LYS 25 HB3 -0.02 -0.07 0.11 -0.04 1.79 1.77 3hd0B1 LYS 25 HG2 -0.04 0.30 0.15 -0.04 1.46 1.83 3hd0B1 LYS 25 HG3 -0.04 -0.00 -0.02 -0.04 1.46 1.36 3hd0B1 LYS 25 HD2 -0.02 -0.07 0.02 -0.04 1.69 1.58 3hd0B1 LYS 25 HD3 -0.02 -0.06 0.03 -0.04 1.68 1.59 3hd0B1 LYS 25 HE2 -0.03 0.01 0.04 -0.04 2.99 2.97 3hd0B1 LYS 25 HE3 -0.03 0.03 0.04 -0.04 2.99 2.99 3hd0B1 LYS 26 H -0.06 0.73 -0.34 -0.55 8.42 8.20 3hd0B1 LYS 26 HA -0.02 0.09 0.73 -0.75 4.32 4.36 3hd0B1 LYS 26 HB2 -0.11 0.15 0.12 -0.04 1.87 2.00 3hd0B1 LYS 26 HB3 -0.09 -0.07 0.13 -0.04 1.79 1.73 3hd0B1 LYS 26 HG2 -0.05 -0.03 -0.12 -0.04 1.46 1.22 3hd0B1 LYS 26 HG3 -0.07 0.06 -0.01 -0.04 1.46 1.40 3hd0B1 LYS 26 HD2 -0.06 -0.03 0.02 -0.04 1.69 1.58 3hd0B1 LYS 26 HD3 -0.06 -0.06 -0.02 -0.04 1.68 1.50 3hd0B1 LYS 26 HE2 -0.10 -0.02 -0.02 -0.04 2.99 2.80 3hd0B1 LYS 26 HE3 -0.13 0.05 0.01 -0.04 2.99 2.88 3hd0B1 ILE 27 H -0.02 0.37 -0.23 -0.55 8.25 7.82 3hd0B1 ILE 27 HA 0.13 -0.03 0.45 -0.75 4.18 3.98 3hd0B1 ILE 27 HB 0.02 0.22 0.18 -0.04 1.89 2.27 3hd0B1 ILE 27 HG12 -0.07 0.07 -0.03 -0.04 1.49 1.42 3hd0B1 ILE 27 HG13 -0.03 0.03 -0.01 -0.04 1.21 1.17 3hd0B1 ILE 27 HG23 0.09 -0.06 -0.20 -0.04 0.93 0.72 3hd0B1 ILE 27 HD13 -0.06 -0.00 -0.15 -0.04 0.88 0.63 3hd0B1 LYS 28 H 0.40 0.09 0.19 -0.55 8.42 8.53 3hd0B1 LYS 28 HA 0.03 0.20 0.90 -0.75 4.32 4.70 3hd0B1 LYS 28 HB2 -0.17 -0.10 0.18 -0.04 1.87 1.74 3hd0B1 LYS 28 HB3 -0.03 0.01 0.01 -0.04 1.79 1.73 3hd0B1 LYS 28 HG2 0.09 0.13 -0.25 -0.04 1.46 1.39 3hd0B1 LYS 28 HG3 0.30 0.07 0.04 -0.04 1.46 1.83 3hd0B1 LYS 28 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 3hd0B1 LYS 28 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.58 3hd0B1 LYS 28 HE2 0.04 0.06 -0.05 -0.04 2.99 3.01 3hd0B1 LYS 28 HE3 0.07 0.04 0.00 -0.04 2.99 3.06 3hd0B1 LEU 29 H 0.01 0.25 0.03 -0.55 8.37 8.11 3hd0B1 LEU 29 HA -0.01 0.12 0.76 -0.75 4.35 4.47 3hd0B1 LEU 29 HB2 0.00 -0.01 0.19 -0.04 1.64 1.78 3hd0B1 LEU 29 HB3 -0.00 -0.09 0.04 -0.04 1.64 1.55 3hd0B1 LEU 29 HG 0.02 0.03 -0.13 -0.04 1.64 1.53 3hd0B1 LEU 29 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 3hd0B1 LEU 29 HD23 0.01 0.00 -0.06 -0.04 0.89 0.81 3hd0B1 THR 30 H -0.03 0.33 0.02 -0.55 8.28 8.05 3hd0B1 THR 30 HA -0.02 0.13 0.79 -0.75 4.39 4.54 3hd0B1 THR 30 HB -0.04 -0.02 -0.27 -0.04 4.32 3.95 3hd0B1 THR 30 HG23 -0.08 0.07 -0.09 -0.04 1.22 1.08 3hd0B1 PRO 31 HA 0.01 -0.03 0.40 -0.51 4.44 4.31 3hd0B1 PRO 31 HB2 -0.01 0.04 -0.16 -0.04 2.28 2.10 3hd0B1 PRO 31 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.97 3hd0B1 PRO 31 HG2 -0.02 0.05 0.04 -0.04 2.03 2.05 3hd0B1 PRO 31 HG3 -0.01 0.01 0.05 -0.04 2.03 2.03 3hd0B1 PRO 31 HD2 -0.02 0.12 0.21 -0.04 3.68 3.95 3hd0B1 PRO 31 HD3 -0.01 0.09 0.10 -0.04 3.65 3.79 3hd0B1 TYR 32 H 0.11 0.04 0.15 -0.55 8.29 8.04 3hd0B1 TYR 32 HA -0.02 0.21 0.93 -0.75 4.56 4.93 3hd0B1 TYR 32 HB2 -0.03 0.13 0.12 -0.04 3.06 3.24 3hd0B1 TYR 32 HB3 -0.04 -0.09 0.14 -0.04 2.98 2.94 3hd0B1 TYR 32 HD2 -0.01 0.05 -0.26 -0.04 7.15 6.88 3hd0B1 TYR 32 HE2 0.01 0.09 -0.29 -0.04 6.85 6.62 3hd0B1 GLU 33 H -0.37 0.22 0.01 -0.55 8.60 7.91 3hd0B1 GLU 33 HA -0.05 -0.04 0.32 -0.75 4.29 3.77 3hd0B1 GLU 33 HB2 -0.23 0.04 0.13 -0.04 2.09 1.99 3hd0B1 GLU 33 HB3 -0.10 -0.02 -0.04 -0.04 1.99 1.79 3hd0B1 GLU 33 HG2 -0.06 -0.04 -0.05 -0.04 2.34 2.15 3hd0B1 GLU 33 HG3 -0.11 0.09 -0.02 -0.04 2.34 2.25 3hd0B1 GLY 34 H 0.04 0.08 0.21 -0.55 8.43 8.22 3hd0B1 GLY 34 HA2 0.05 -0.04 0.30 -0.51 4.01 3.81 3hd0B1 GLY 34 HA3 0.03 0.03 0.18 -0.51 4.01 3.75 3hd0B1 GLU 35 H 0.10 0.17 0.18 -0.55 8.60 8.50 3hd0B1 GLU 35 HA 0.07 0.17 0.59 -0.75 4.29 4.36 3hd0B1 GLU 35 HB2 0.10 -0.13 0.01 -0.04 2.09 2.03 3hd0B1 GLU 35 HB3 0.13 0.02 0.05 -0.04 1.99 2.14 3hd0B1 GLU 35 HG2 0.25 -0.05 -0.04 -0.04 2.34 2.46 3hd0B1 GLU 35 HG3 0.26 0.15 -0.03 -0.04 2.34 2.68 3hd0B1 PRO 36 HA 0.17 0.12 0.60 -0.51 4.44 4.82 3hd0B1 PRO 36 HB2 0.03 -0.01 -0.13 -0.04 2.28 2.13 3hd0B1 PRO 36 HB3 0.05 0.07 -0.01 -0.04 2.02 2.09 3hd0B1 PRO 36 HG2 -0.19 0.03 -0.13 -0.04 2.03 1.70 3hd0B1 PRO 36 HG3 -0.11 0.05 -0.06 -0.04 2.03 1.86 3hd0B1 PRO 36 HD2 -0.33 0.07 0.12 -0.04 3.68 3.49 3hd0B1 PRO 36 HD3 -0.09 0.21 0.15 -0.04 3.65 3.88 3hd0B1 GLU 37 H 0.09 -0.00 0.20 -0.55 8.60 8.34 3hd0B1 GLU 37 HA 0.16 0.39 1.06 -0.75 4.29 5.14 3hd0B1 GLU 37 HB2 -0.02 -0.02 0.07 -0.04 2.09 2.07 3hd0B1 GLU 37 HB3 0.08 0.00 0.13 -0.04 1.99 2.17 3hd0B1 GLU 37 HG2 0.06 0.12 -0.16 -0.04 2.34 2.32 3hd0B1 GLU 37 HG3 0.03 -0.03 -0.06 -0.04 2.34 2.24 3hd0B1 TYR 38 H 0.15 0.02 0.23 -0.55 8.29 8.15 3hd0B1 TYR 38 HA -0.02 0.41 0.92 -0.75 4.56 5.11 3hd0B1 TYR 38 HB2 0.02 -0.11 0.26 -0.04 3.06 3.20 3hd0B1 TYR 38 HB3 -0.01 0.01 -0.04 -0.04 2.98 2.90 3hd0B1 TYR 38 HD2 -0.02 0.07 -0.46 -0.04 7.15 6.70 3hd0B1 TYR 38 HE2 -0.03 -0.02 -0.12 -0.04 6.85 6.64 3hd0B1 VAL 39 H -0.02 0.76 0.22 -0.55 8.24 8.65 3hd0B1 VAL 39 HA -0.01 0.19 0.98 -0.75 4.13 4.53 3hd0B1 VAL 39 HB -0.27 0.00 0.03 -0.04 2.12 1.85 3hd0B1 VAL 39 HG13 -0.38 0.01 -0.26 -0.04 0.97 0.30 3hd0B1 VAL 39 HG23 -0.61 0.00 -0.17 -0.04 0.95 0.13 3hd0B1 ALA 40 H 0.02 0.67 0.41 -0.55 8.40 8.94 3hd0B1 ALA 40 HA -0.04 0.33 1.31 -0.75 4.34 5.19 3hd0B1 ALA 40 HB3 0.07 -0.01 0.05 -0.04 1.41 1.48 3hd0B1 GLY 41 H -0.04 0.58 0.44 -0.55 8.43 8.86 3hd0B1 GLY 41 HA2 -0.08 0.24 0.85 -0.51 4.01 4.51 3hd0B1 GLY 41 HA3 -0.03 0.03 -0.01 -0.51 4.01 3.49 3hd0B1 VAL 42 H -0.12 0.36 0.30 -0.55 8.24 8.22 3hd0B1 VAL 42 HA 0.01 0.45 1.18 -0.75 4.13 5.02 3hd0B1 VAL 42 HB -0.35 -0.10 0.15 -0.04 2.12 1.78 3hd0B1 VAL 42 HG13 0.15 -0.02 -0.16 -0.04 0.97 0.90 3hd0B1 VAL 42 HG23 -0.29 0.01 -0.24 -0.04 0.95 0.39 3hd0B1 ASP 43 H 0.03 0.61 0.32 -0.55 8.40 8.81 3hd0B1 ASP 43 HA 0.07 0.12 0.89 -0.75 4.63 4.96 3hd0B1 ASP 43 HB2 0.05 -0.02 -0.23 -0.04 2.71 2.47 3hd0B1 ASP 43 HB3 -0.02 0.04 0.04 -0.04 2.70 2.71 3hd0B1 LEU 44 H 0.08 0.17 0.12 -0.55 8.37 8.19 3hd0B1 LEU 44 HA -0.08 0.33 1.14 -0.75 4.35 4.98 3hd0B1 LEU 44 HB2 0.09 -0.04 0.16 -0.04 1.64 1.80 3hd0B1 LEU 44 HB3 -0.08 0.05 0.06 -0.04 1.64 1.64 3hd0B1 LEU 44 HG 0.09 -0.15 -0.18 -0.04 1.64 1.36 3hd0B1 LEU 44 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.86 3hd0B1 LEU 44 HD23 0.13 0.03 -0.07 -0.04 0.89 0.94 3hd0B1 SER 45 H -0.25 0.75 0.40 -0.55 8.46 8.82 3hd0B1 SER 45 HA 0.10 0.19 1.01 -0.75 4.49 5.04 3hd0B1 SER 45 HB2 0.01 -0.05 0.03 -0.04 3.95 3.89 3hd0B1 SER 45 HB3 -0.07 -0.02 -0.21 -0.04 3.93 3.58 3hd0B1 PHE 46 H 0.21 0.15 0.04 -0.55 8.34 8.19 3hd0B1 PHE 46 HA 0.01 0.32 1.11 -0.75 4.62 5.31 3hd0B1 PHE 46 HB2 0.03 -0.07 0.18 -0.04 3.15 3.24 3hd0B1 PHE 46 HB3 0.03 0.17 0.13 -0.04 3.06 3.34 3hd0B1 PHE 46 HD2 0.04 0.01 -0.10 -0.04 7.28 7.19 3hd0B1 PHE 46 HE2 0.06 0.07 -0.14 -0.04 7.38 7.33 3hd0B1 PHE 46 HZ 0.04 -0.06 -0.18 -0.04 7.32 7.08 3hd0B1 PRO 47 HA 0.03 0.02 0.36 -0.51 4.44 4.34 3hd0B1 PRO 47 HB2 0.00 -0.02 -0.13 -0.04 2.28 2.09 3hd0B1 PRO 47 HB3 -0.00 0.04 0.03 -0.04 2.02 2.04 3hd0B1 PRO 47 HG2 -0.04 0.05 -0.16 -0.04 2.03 1.84 3hd0B1 PRO 47 HG3 -0.04 0.02 -0.10 -0.04 2.03 1.87 3hd0B1 PRO 47 HD2 -0.05 0.26 -0.12 -0.04 3.68 3.73 3hd0B1 PRO 47 HD3 -0.12 0.12 -0.41 -0.04 3.65 3.21 3hd0B1 GLY 48 H 0.07 0.37 -0.25 -0.55 8.43 8.07 3hd0B1 GLY 48 HA2 0.04 0.15 0.68 -0.51 4.01 4.38 3hd0B1 GLY 48 HA3 0.03 -0.05 0.23 -0.51 4.01 3.71 3hd0B1 LYS 49 H 0.04 0.11 0.12 -0.55 8.42 8.13 3hd0B1 LYS 49 HA 0.04 0.11 0.27 -0.75 4.32 3.99 3hd0B1 LYS 49 HB2 0.03 -0.02 0.19 -0.04 1.87 2.03 3hd0B1 LYS 49 HB3 0.03 -0.03 0.14 -0.04 1.79 1.89 3hd0B1 LYS 49 HG2 0.02 -0.00 0.05 -0.04 1.46 1.49 3hd0B1 LYS 49 HG3 0.02 -0.00 0.03 -0.04 1.46 1.46 3hd0B1 LYS 49 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 3hd0B1 LYS 49 HD3 0.03 0.06 -0.01 -0.04 1.68 1.71 3hd0B1 LYS 49 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 3hd0B1 LYS 49 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 3hd0B1 GLU 50 H 0.05 0.07 -0.01 -0.55 8.60 8.15 3hd0B1 GLU 50 HA 0.09 0.31 0.85 -0.75 4.29 4.79 3hd0B1 GLU 50 HB2 0.04 -0.07 0.12 -0.04 2.09 2.13 3hd0B1 GLU 50 HB3 0.05 -0.06 0.27 -0.04 1.99 2.21 3hd0B1 GLU 50 HG2 0.05 0.25 0.10 -0.04 2.34 2.71 3hd0B1 GLU 50 HG3 0.04 -0.02 -0.14 -0.04 2.34 2.18 3hd0B1 GLU 51 H 0.10 0.41 -0.72 -0.55 8.60 7.85 3hd0B1 GLU 51 HA 0.03 0.24 0.95 -0.75 4.29 4.76 3hd0B1 GLU 51 HB2 0.04 -0.22 -0.15 -0.04 2.09 1.72 3hd0B1 GLU 51 HB3 0.02 -0.02 -0.03 -0.04 1.99 1.92 3hd0B1 GLU 51 HG2 0.00 0.12 0.02 -0.04 2.34 2.44 3hd0B1 GLU 51 HG3 0.01 -0.07 -0.10 -0.04 2.34 2.15 3hd0B1 GLY 52 H -0.02 0.84 0.38 -0.55 8.43 9.08 3hd0B1 GLY 52 HA2 -0.38 0.26 1.05 -0.51 4.01 4.43 3hd0B1 GLY 52 HA3 -0.25 -0.02 0.29 -0.51 4.01 3.52 3hd0B1 LEU 53 H -0.39 0.75 0.42 -0.55 8.37 8.61 3hd0B1 LEU 53 HA -0.11 0.28 0.92 -0.75 4.35 4.68 3hd0B1 LEU 53 HB2 -0.08 0.02 0.01 -0.04 1.64 1.54 3hd0B1 LEU 53 HB3 -0.12 -0.07 0.01 -0.04 1.64 1.42 3hd0B1 LEU 53 HG -0.07 -0.03 -0.42 -0.04 1.64 1.08 3hd0B1 LEU 53 HD13 -0.05 0.04 -0.05 -0.04 0.93 0.83 3hd0B1 LEU 53 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.67 3hd0B1 ALA 54 H -0.07 0.67 0.35 -0.55 8.40 8.81 3hd0B1 ALA 54 HA -0.04 0.24 1.17 -0.75 4.34 4.96 3hd0B1 ALA 54 HB3 0.00 -0.01 -0.12 -0.04 1.41 1.25 3hd0B1 VAL 55 H 0.02 0.43 0.30 -0.55 8.24 8.44 3hd0B1 VAL 55 HA -0.02 0.29 1.16 -0.75 4.13 4.80 3hd0B1 VAL 55 HB -0.01 -0.04 0.18 -0.04 2.12 2.22 3hd0B1 VAL 55 HG13 -0.01 0.00 -0.17 -0.04 0.97 0.74 3hd0B1 VAL 55 HG23 -0.01 -0.02 -0.20 -0.04 0.95 0.68 3hd0B1 ILE 56 H -0.04 0.74 0.34 -0.55 8.25 8.75 3hd0B1 ILE 56 HA 0.02 0.33 1.15 -0.75 4.18 4.93 3hd0B1 ILE 56 HB -0.02 -0.04 0.05 -0.04 1.89 1.83 3hd0B1 ILE 56 HG12 0.23 0.01 -0.27 -0.04 1.49 1.42 3hd0B1 ILE 56 HG13 0.05 -0.02 -0.30 -0.04 1.21 0.90 3hd0B1 ILE 56 HG23 0.12 0.00 -0.14 -0.04 0.93 0.88 3hd0B1 ILE 56 HD13 0.15 0.03 -0.21 -0.04 0.88 0.81 3hd0B1 VAL 57 H -0.05 0.54 0.35 -0.55 8.24 8.53 3hd0B1 VAL 57 HA -0.18 0.30 1.24 -0.75 4.13 4.74 3hd0B1 VAL 57 HB -0.22 0.04 0.09 -0.04 2.12 1.98 3hd0B1 VAL 57 HG13 -0.28 -0.00 -0.16 -0.04 0.97 0.49 3hd0B1 VAL 57 HG23 -0.05 -0.02 -0.02 -0.04 0.95 0.82 3hd0B1 VAL 58 H -0.16 0.68 0.38 -0.55 8.24 8.58 3hd0B1 VAL 58 HA -0.09 0.23 1.12 -0.75 4.13 4.63 3hd0B1 VAL 58 HB -0.25 -0.17 0.15 -0.04 2.12 1.80 3hd0B1 VAL 58 HG13 -0.24 0.02 -0.20 -0.04 0.97 0.50 3hd0B1 VAL 58 HG23 -0.12 0.03 -0.12 -0.04 0.95 0.70 3hd0B1 LEU 59 H -0.09 0.79 0.35 -0.55 8.37 8.87 3hd0B1 LEU 59 HA -0.09 0.18 1.16 -0.75 4.35 4.84 3hd0B1 LEU 59 HB2 0.02 -0.03 -0.04 -0.04 1.64 1.54 3hd0B1 LEU 59 HB3 0.06 0.18 -0.02 -0.04 1.64 1.83 3hd0B1 LEU 59 HG -0.01 -0.03 -0.10 -0.04 1.64 1.45 3hd0B1 LEU 59 HD13 0.22 -0.02 -0.13 -0.04 0.93 0.96 3hd0B1 LEU 59 HD23 0.01 0.05 -0.19 -0.04 0.89 0.73 3hd0B1 GLU 60 H -0.09 0.49 0.09 -0.55 8.60 8.54 3hd0B1 GLU 60 HA 0.01 0.22 0.75 -0.75 4.29 4.52 3hd0B1 GLU 60 HB2 -0.06 -0.05 0.03 -0.04 2.09 1.97 3hd0B1 GLU 60 HB3 -0.08 -0.16 -0.08 -0.04 1.99 1.63 3hd0B1 GLU 60 HG2 -0.08 0.02 -0.24 -0.04 2.34 2.01 3hd0B1 GLU 60 HG3 0.03 0.06 0.07 -0.04 2.34 2.47 3hd0B1 TYR 61 H 0.07 0.61 0.33 -0.55 8.29 8.75 3hd0B1 TYR 61 HA -0.51 0.30 0.63 -0.75 4.56 4.22 3hd0B1 TYR 61 HB2 -0.27 -0.03 -0.20 -0.04 3.06 2.52 3hd0B1 TYR 61 HB3 -0.09 0.01 -0.22 -0.04 2.98 2.65 3hd0B1 TYR 61 HD2 -0.19 0.11 -0.16 -0.04 7.15 6.87 3hd0B1 TYR 61 HE2 0.15 0.06 -0.08 -0.04 6.85 6.94 3hd0B1 PRO 62 HA -2.07 0.10 0.32 -0.51 4.44 2.28 3hd0B1 PRO 62 HB2 -0.44 -0.01 -0.05 -0.04 2.28 1.74 3hd0B1 PRO 62 HB3 -0.82 0.04 0.07 -0.04 2.02 1.27 3hd0B1 PRO 62 HG2 -0.24 -0.05 0.05 -0.04 2.03 1.74 3hd0B1 PRO 62 HG3 -0.20 0.01 0.08 -0.04 2.03 1.87 3hd0B1 PRO 62 HD2 -0.17 0.02 0.25 -0.04 3.68 3.73 3hd0B1 PRO 62 HD3 -0.14 0.15 0.32 -0.04 3.65 3.94 3hd0B1 SER 63 H -0.30 0.07 -0.09 -0.55 8.46 7.60 3hd0B1 SER 63 HA -0.13 0.07 0.53 -0.75 4.49 4.21 3hd0B1 SER 63 HB2 -0.05 -0.02 0.11 -0.04 3.95 3.94 3hd0B1 SER 63 HB3 -0.11 0.01 0.07 -0.04 3.93 3.86 3hd0B1 PHE 64 H 0.13 0.05 0.08 -0.55 8.34 8.05 3hd0B1 PHE 64 HA -0.04 0.71 1.13 -0.75 4.62 5.67 3hd0B1 PHE 64 HB2 -0.01 -0.09 0.07 -0.04 3.15 3.08 3hd0B1 PHE 64 HB3 -0.02 -0.05 0.14 -0.04 3.06 3.09 3hd0B1 PHE 64 HD2 -0.03 -0.10 -0.04 -0.04 7.28 7.08 3hd0B1 PHE 64 HE2 0.01 -0.05 -0.00 -0.04 7.38 7.30 3hd0B1 PHE 64 HZ 0.27 0.22 0.05 -0.04 7.32 7.82 3hd0B1 LYS 65 H -0.01 -0.00 -0.26 -0.55 8.42 7.60 3hd0B1 LYS 65 HA 0.02 -0.03 0.30 -0.75 4.32 3.85 3hd0B1 LYS 65 HB2 -0.01 -0.06 0.06 -0.04 1.87 1.82 3hd0B1 LYS 65 HB3 -0.04 -0.02 -0.02 -0.04 1.79 1.68 3hd0B1 LYS 65 HG2 -0.03 0.31 -0.17 -0.04 1.46 1.52 3hd0B1 LYS 65 HG3 -0.01 -0.06 0.05 -0.04 1.46 1.41 3hd0B1 LYS 65 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.57 3hd0B1 LYS 65 HD3 -0.03 -0.02 -0.06 -0.04 1.68 1.53 3hd0B1 LYS 65 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.88 3hd0B1 LYS 65 HE3 -0.03 0.16 0.01 -0.04 2.99 3.10 3hd0B1 ILE 66 H 0.01 0.04 0.19 -0.55 8.25 7.94 3hd0B1 ILE 66 HA -0.06 0.20 0.80 -0.75 4.18 4.37 3hd0B1 ILE 66 HB -0.00 -0.06 0.11 -0.04 1.89 1.89 3hd0B1 ILE 66 HG12 -0.02 0.04 -0.01 -0.04 1.49 1.47 3hd0B1 ILE 66 HG13 0.04 0.01 0.04 -0.04 1.21 1.26 3hd0B1 ILE 66 HG23 -0.14 0.01 -0.24 -0.04 0.93 0.53 3hd0B1 ILE 66 HD13 0.17 -0.01 -0.02 -0.04 0.88 0.98 3hd0B1 LEU 67 H -0.15 0.70 0.40 -0.55 8.37 8.77 3hd0B1 LEU 67 HA -0.12 0.12 0.86 -0.75 4.35 4.46 3hd0B1 LEU 67 HB2 -0.37 0.04 -0.03 -0.04 1.64 1.23 3hd0B1 LEU 67 HB3 -0.31 -0.04 -0.06 -0.04 1.64 1.19 3hd0B1 LEU 67 HG -0.17 0.03 -0.29 -0.04 1.64 1.17 3hd0B1 LEU 67 HD13 -0.44 -0.00 -0.24 -0.04 0.93 0.21 3hd0B1 LEU 67 HD23 -0.09 0.00 -0.07 -0.04 0.89 0.69 3hd0B1 GLU 68 H -0.19 0.33 0.33 -0.55 8.60 8.52 3hd0B1 GLU 68 HA -0.13 0.18 0.86 -0.75 4.29 4.45 3hd0B1 GLU 68 HB2 -0.17 -0.00 -0.21 -0.04 2.09 1.66 3hd0B1 GLU 68 HB3 -0.17 -0.03 0.03 -0.04 1.99 1.77 3hd0B1 GLU 68 HG2 -0.13 0.06 -0.05 -0.04 2.34 2.18 3hd0B1 GLU 68 HG3 -0.11 0.06 0.10 -0.04 2.34 2.35 3hd0B1 VAL 69 H -0.14 0.25 0.17 -0.55 8.24 7.97 3hd0B1 VAL 69 HA -0.19 0.32 0.62 -0.75 4.13 4.12 3hd0B1 VAL 69 HB -0.46 0.02 0.24 -0.04 2.12 1.89 3hd0B1 VAL 69 HG13 -0.38 -0.02 -0.09 -0.04 0.97 0.44 3hd0B1 VAL 69 HG23 -0.25 0.01 -0.18 -0.04 0.95 0.49 3hd0B1 VAL 70 H -0.12 0.51 0.28 -0.55 8.24 8.36 3hd0B1 VAL 70 HA -0.08 0.15 0.90 -0.75 4.13 4.34 3hd0B1 VAL 70 HB -0.10 0.08 0.04 -0.04 2.12 2.10 3hd0B1 VAL 70 HG13 -0.13 -0.00 -0.25 -0.04 0.97 0.55 3hd0B1 VAL 70 HG23 -0.11 0.01 -0.13 -0.04 0.95 0.68 3hd0B1 SER 71 H -0.06 0.24 0.24 -0.55 8.46 8.33 3hd0B1 SER 71 HA -0.04 0.35 0.98 -0.75 4.49 5.03 3hd0B1 SER 71 HB2 -0.03 -0.03 0.09 -0.04 3.95 3.94 3hd0B1 SER 71 HB3 -0.02 -0.01 -0.01 -0.04 3.93 3.85 3hd0B1 GLU 72 H -0.05 0.43 0.34 -0.55 8.60 8.78 3hd0B1 GLU 72 HA -0.04 0.05 0.63 -0.75 4.29 4.17 3hd0B1 GLU 72 HB2 -0.06 0.10 -0.23 -0.04 2.09 1.86 3hd0B1 GLU 72 HB3 -0.06 -0.04 -0.01 -0.04 1.99 1.84 3hd0B1 GLU 72 HG2 -0.06 -0.07 -0.07 -0.04 2.34 2.10 3hd0B1 GLU 72 HG3 -0.05 0.25 -0.04 -0.04 2.34 2.45 3hd0B1 ARG 73 H -0.04 0.13 0.20 -0.55 8.46 8.20 3hd0B1 ARG 73 HA -0.06 0.33 1.06 -0.75 4.34 4.92 3hd0B1 ARG 73 HB2 -0.03 -0.04 0.09 -0.04 1.90 1.88 3hd0B1 ARG 73 HB3 -0.03 -0.01 0.16 -0.04 1.80 1.88 3hd0B1 ARG 73 HG2 -0.04 0.09 0.03 -0.04 1.67 1.71 3hd0B1 ARG 73 HG3 -0.03 -0.10 -0.10 -0.04 1.67 1.39 3hd0B1 ARG 73 HD2 -0.02 -0.04 0.00 -0.04 3.22 3.13 3hd0B1 ARG 73 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 3hd0B1 GLY 74 H -0.04 0.47 0.33 -0.55 8.43 8.64 3hd0B1 GLY 74 HA2 -0.02 0.01 0.46 -0.51 4.01 3.95 3hd0B1 GLY 74 HA3 -0.04 0.09 0.32 -0.51 4.01 3.86 3hd0B1 GLU 75 H -0.00 0.11 0.18 -0.55 8.60 8.34 3hd0B1 GLU 75 HA 0.03 0.35 1.08 -0.75 4.29 5.00 3hd0B1 GLU 75 HB2 0.04 0.07 0.09 -0.04 2.09 2.25 3hd0B1 GLU 75 HB3 0.02 -0.05 0.11 -0.04 1.99 2.03 3hd0B1 GLU 75 HG2 0.01 -0.04 0.10 -0.04 2.34 2.38 3hd0B1 GLU 75 HG3 0.03 -0.02 -0.02 -0.04 2.34 2.29 3hd0B1 ILE 76 H 0.08 0.63 0.15 -0.55 8.25 8.57 3hd0B1 ILE 76 HA 0.10 0.13 0.91 -0.75 4.18 4.57 3hd0B1 ILE 76 HB 0.19 -0.03 0.01 -0.04 1.89 2.02 3hd0B1 ILE 76 HG12 0.13 -0.07 -0.38 -0.04 1.49 1.13 3hd0B1 ILE 76 HG13 0.51 0.03 -0.20 -0.04 1.21 1.51 3hd0B1 ILE 76 HG23 0.22 0.02 -0.13 -0.04 0.93 1.00 3hd0B1 ILE 76 HD13 0.07 0.11 -0.17 -0.04 0.88 0.84 3hd0B1 THR 77 H 0.12 0.16 0.14 -0.55 8.28 8.15 3hd0B1 THR 77 HA 0.07 0.15 0.71 -0.75 4.39 4.57 3hd0B1 THR 77 HB 0.08 -0.01 0.03 -0.04 4.32 4.38 3hd0B1 THR 77 HG23 0.06 -0.00 -0.13 -0.04 1.22 1.11 3hd0B1 PHE 78 H 0.26 0.03 0.07 -0.55 8.34 8.14 3hd0B1 PHE 78 HA 0.07 0.14 0.40 -0.75 4.62 4.48 3hd0B1 PHE 78 HB2 0.12 0.05 0.04 -0.04 3.15 3.31 3hd0B1 PHE 78 HB3 0.10 -0.10 -0.07 -0.04 3.06 2.95 3hd0B1 PHE 78 HD2 0.12 0.07 -0.17 -0.04 7.28 7.27 3hd0B1 PHE 78 HE2 0.02 0.09 -0.04 -0.04 7.38 7.41 3hd0B1 PHE 78 HZ -0.13 -0.12 -0.05 -0.04 7.32 6.99 3hd0B1 PRO 79 HA 0.02 0.04 0.36 -0.51 4.44 4.34 3hd0B1 PRO 79 HB2 -0.13 -0.01 -0.15 -0.04 2.28 1.94 3hd0B1 PRO 79 HB3 -0.07 0.03 0.04 -0.04 2.02 1.97 3hd0B1 PRO 79 HG2 -0.37 -0.02 0.07 -0.04 2.03 1.67 3hd0B1 PRO 79 HG3 -0.19 0.06 0.09 -0.04 2.03 1.95 3hd0B1 PRO 79 HD2 -1.60 0.06 0.16 -0.04 3.68 2.26 3hd0B1 PRO 79 HD3 -0.42 0.23 0.27 -0.04 3.65 3.69 3hd0B1 TYR 80 H 0.15 0.13 0.13 -0.55 8.29 8.15 3hd0B1 TYR 80 HA 0.06 0.03 0.55 -0.75 4.56 4.44 3hd0B1 TYR 80 HB2 -0.08 0.06 0.13 -0.04 3.06 3.12 3hd0B1 TYR 80 HB3 -0.03 -0.01 0.18 -0.04 2.98 3.07 3hd0B1 TYR 80 HD2 -0.08 0.03 -0.12 -0.04 7.15 6.93 3hd0B1 TYR 80 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.75 3hd0B1 ILE 81 H -0.15 0.19 0.06 -0.55 8.25 7.79 3hd0B1 ILE 81 HA 0.00 0.22 0.77 -0.75 4.18 4.42 3hd0B1 ILE 81 HB 0.11 -0.03 0.01 -0.04 1.89 1.94 3hd0B1 ILE 81 HG12 0.01 0.01 -0.08 -0.04 1.49 1.38 3hd0B1 ILE 81 HG13 0.03 0.00 -0.75 -0.04 1.21 0.45 3hd0B1 ILE 81 HG23 0.02 0.03 -0.17 -0.04 0.93 0.76 3hd0B1 ILE 81 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.77 3hd0B1 PRO 82 HA -0.15 -0.07 0.43 -0.51 4.44 4.15 3hd0B1 PRO 82 HB2 0.01 0.05 0.07 -0.04 2.28 2.37 3hd0B1 PRO 82 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 3hd0B1 PRO 82 HG2 0.09 0.07 0.07 -0.04 2.03 2.22 3hd0B1 PRO 82 HG3 0.17 0.04 0.05 -0.04 2.03 2.25 3hd0B1 PRO 82 HD2 0.03 0.12 0.16 -0.04 3.68 3.95 3hd0B1 PRO 82 HD3 0.10 0.20 0.07 -0.04 3.65 3.98 3hd0B1 GLY 83 H -0.02 0.05 0.24 -0.55 8.43 8.16 3hd0B1 GLY 83 HA2 0.05 -0.03 0.36 -0.51 4.01 3.88 3hd0B1 GLY 83 HA3 -0.06 0.17 0.61 -0.51 4.01 4.22 3hd0B1 LEU 84 H 0.00 0.25 0.08 -0.55 8.37 8.16 3hd0B1 LEU 84 HA 0.17 0.20 0.81 -0.75 4.35 4.77 3hd0B1 LEU 84 HB2 0.06 0.05 -0.37 -0.04 1.64 1.33 3hd0B1 LEU 84 HB3 0.14 0.03 0.03 -0.04 1.64 1.81 3hd0B1 LEU 84 HG 0.02 -0.04 0.04 -0.04 1.64 1.63 3hd0B1 LEU 84 HD13 -0.06 -0.00 -0.09 -0.04 0.93 0.74 3hd0B1 LEU 84 HD23 0.06 0.02 -0.05 -0.04 0.89 0.87 3hd0B1 LEU 85 H 0.02 0.05 0.09 -0.55 8.37 7.98 3hd0B1 LEU 85 HA -0.04 0.17 0.30 -0.75 4.35 4.02 3hd0B1 LEU 85 HB2 -0.03 -0.01 0.09 -0.04 1.64 1.64 3hd0B1 LEU 85 HB3 -0.04 0.09 0.10 -0.04 1.64 1.75 3hd0B1 LEU 85 HG -0.13 -0.19 0.11 -0.04 1.64 1.40 3hd0B1 LEU 85 HD13 -0.01 0.03 0.04 -0.04 0.93 0.95 3hd0B1 LEU 85 HD23 -0.69 0.04 -0.12 -0.04 0.89 0.08 3hd0B1 ALA 86 H 0.03 0.13 -0.21 -0.55 8.40 7.80 3hd0B1 ALA 86 HA -0.20 0.04 0.44 -0.75 4.34 3.86 3hd0B1 ALA 86 HB3 -0.14 0.05 -0.02 -0.04 1.41 1.26 3hd0B1 PHE 87 H 0.12 0.36 -0.39 -0.55 8.34 7.87 3hd0B1 PHE 87 HA -0.06 0.14 0.61 -0.75 4.62 4.55 3hd0B1 PHE 87 HB2 -1.06 0.15 0.10 -0.04 3.15 2.29 3hd0B1 PHE 87 HB3 -1.18 0.05 0.08 -0.04 3.06 1.97 3hd0B1 PHE 87 HD2 0.11 -0.00 0.00 -0.04 7.28 7.35 3hd0B1 PHE 87 HE2 -0.01 0.05 -0.02 -0.04 7.38 7.36 3hd0B1 PHE 87 HZ -0.22 0.04 -0.00 -0.04 7.32 7.09 3hd0B1 ARG 88 H -0.09 0.23 -0.15 -0.55 8.46 7.90 3hd0B1 ARG 88 HA 0.08 0.14 0.94 -0.75 4.34 4.75 3hd0B1 ARG 88 HB2 0.27 0.11 0.06 -0.04 1.90 2.31 3hd0B1 ARG 88 HB3 0.31 0.02 -0.11 -0.04 1.80 1.98 3hd0B1 ARG 88 HG2 0.11 0.02 -0.02 -0.04 1.67 1.74 3hd0B1 ARG 88 HG3 0.24 -0.02 -0.21 -0.04 1.67 1.65 3hd0B1 ARG 88 HD2 0.18 0.24 -0.33 -0.04 3.22 3.27 3hd0B1 ARG 88 HD3 0.06 -0.15 -0.08 -0.04 3.22 3.01 3hd0B1 GLU 89 H -0.12 0.19 -0.07 -0.55 8.60 8.05 3hd0B1 GLU 89 HA -0.05 0.24 0.96 -0.75 4.29 4.69 3hd0B1 GLU 89 HB2 0.01 -0.04 0.04 -0.04 2.09 2.06 3hd0B1 GLU 89 HB3 0.26 0.05 -0.10 -0.04 1.99 2.16 3hd0B1 GLU 89 HG2 -0.02 0.29 0.06 -0.04 2.34 2.63 3hd0B1 GLU 89 HG3 -0.08 -0.03 -0.15 -0.04 2.34 2.04 3hd0B1 GLY 90 H -0.48 0.41 0.01 -0.55 8.43 7.82 3hd0B1 GLY 90 HA2 -0.43 -0.02 0.43 -0.51 4.01 3.48 3hd0B1 GLY 90 HA3 -1.18 0.23 0.35 -0.51 4.01 2.91 3hd0B1 PRO 91 HA -0.62 0.08 0.27 -0.51 4.44 3.65 3hd0B1 PRO 91 HB2 -0.31 0.04 -0.08 -0.04 2.28 1.89 3hd0B1 PRO 91 HB3 -0.38 0.02 0.01 -0.04 2.02 1.63 3hd0B1 PRO 91 HG2 -0.44 0.09 0.00 -0.04 2.03 1.65 3hd0B1 PRO 91 HG3 -1.48 0.02 0.03 -0.04 2.03 0.56 3hd0B1 PRO 91 HD2 -0.58 0.08 -0.37 -0.04 3.68 2.77 3hd0B1 PRO 91 HD3 -1.64 0.18 0.05 -0.04 3.65 2.20 3hd0B1 LEU 92 H -0.25 0.18 -0.45 -0.55 8.37 7.29 3hd0B1 LEU 92 HA -0.12 0.06 0.34 -0.75 4.35 3.87 3hd0B1 LEU 92 HB2 -0.13 0.04 -0.04 -0.04 1.64 1.46 3hd0B1 LEU 92 HB3 -0.09 0.02 -0.19 -0.04 1.64 1.33 3hd0B1 LEU 92 HG -0.09 -0.02 -0.21 -0.04 1.64 1.27 3hd0B1 LEU 92 HD13 -0.14 0.04 -0.38 -0.04 0.93 0.40 3hd0B1 LEU 92 HD23 -0.08 -0.00 -0.41 -0.04 0.89 0.36 3hd0B1 PHE 93 H -0.04 0.51 -0.15 -0.55 8.34 8.12 3hd0B1 PHE 93 HA -0.03 -0.04 0.18 -0.75 4.62 3.98 3hd0B1 PHE 93 HB2 -0.01 -0.07 0.01 -0.04 3.15 3.04 3hd0B1 PHE 93 HB3 -0.17 0.15 0.14 -0.04 3.06 3.15 3hd0B1 PHE 93 HD2 -0.02 0.00 -0.12 -0.04 7.28 7.10 3hd0B1 PHE 93 HE2 -0.06 0.02 -0.17 -0.04 7.38 7.13 3hd0B1 PHE 93 HZ -0.25 0.04 -0.15 -0.04 7.32 6.92 3hd0B1 LEU 94 H -0.17 0.45 -0.30 -0.55 8.37 7.80 3hd0B1 LEU 94 HA -0.47 0.03 0.27 -0.75 4.35 3.42 3hd0B1 LEU 94 HB2 -0.07 0.02 0.00 -0.04 1.64 1.55 3hd0B1 LEU 94 HB3 -0.15 -0.02 -0.08 -0.04 1.64 1.34 3hd0B1 LEU 94 HG -0.05 0.00 -0.11 -0.04 1.64 1.44 3hd0B1 LEU 94 HD13 -0.37 -0.00 -0.12 -0.04 0.93 0.39 3hd0B1 LEU 94 HD23 -0.26 0.14 -0.06 -0.04 0.89 0.67 3hd0B1 LYS 95 H -0.13 0.42 -0.22 -0.55 8.42 7.94 3hd0B1 LYS 95 HA -0.04 0.05 0.60 -0.75 4.32 4.17 3hd0B1 LYS 95 HB2 -0.09 0.10 0.13 -0.04 1.87 1.98 3hd0B1 LYS 95 HB3 -0.06 -0.04 -0.03 -0.04 1.79 1.62 3hd0B1 LYS 95 HG2 -0.04 -0.04 0.04 -0.04 1.46 1.37 3hd0B1 LYS 95 HG3 -0.08 0.17 0.05 -0.04 1.46 1.55 3hd0B1 LYS 95 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.59 3hd0B1 LYS 95 HD3 -0.04 -0.07 -0.02 -0.04 1.68 1.51 3hd0B1 LYS 95 HE2 -0.07 -0.09 -0.12 -0.04 2.99 2.67 3hd0B1 LYS 95 HE3 -0.08 0.07 -0.03 -0.04 2.99 2.91 3hd0B1 ALA 96 H -0.11 0.53 -0.17 -0.55 8.40 8.09 3hd0B1 ALA 96 HA -0.08 0.06 0.36 -0.75 4.34 3.92 3hd0B1 ALA 96 HB3 -0.07 0.01 -0.13 -0.04 1.41 1.18 3hd0B1 TRP 97 H -0.20 0.57 -0.06 -0.55 7.97 7.74 3hd0B1 TRP 97 HA -0.24 -0.04 0.24 -0.75 4.62 3.83 3hd0B1 TRP 97 HB2 -0.97 -0.03 -0.04 -0.04 3.23 2.14 3hd0B1 TRP 97 HB3 -0.40 0.11 0.04 -0.04 3.23 2.93 3hd0B1 TRP 97 HD1 -0.05 0.04 -0.25 -0.04 7.22 6.92 3hd0B1 TRP 97 HE1 0.04 0.05 -0.09 -0.04 10.20 10.17 3hd0B1 TRP 97 HE3 -0.03 -0.04 -0.09 -0.04 7.59 7.39 3hd0B1 TRP 97 HZ2 0.09 0.09 -0.07 -0.04 7.44 7.50 3hd0B1 TRP 97 HZ3 0.10 -0.06 -0.10 -0.04 7.13 7.02 3hd0B1 TRP 97 HH2 0.10 0.02 -0.10 -0.04 7.19 7.18 3hd0B1 GLU 98 H -0.01 0.30 -0.69 -0.55 8.60 7.65 3hd0B1 GLU 98 HA -0.02 -0.02 0.29 -0.75 4.29 3.79 3hd0B1 GLU 98 HB2 0.02 0.16 0.21 -0.04 2.09 2.44 3hd0B1 GLU 98 HB3 -0.04 0.18 0.09 -0.04 1.99 2.19 3hd0B1 GLU 98 HG2 0.01 -0.08 0.03 -0.04 2.34 2.26 3hd0B1 GLU 98 HG3 -0.01 -0.05 -0.04 -0.04 2.34 2.19 3hd0B1 LYS 99 H -0.12 0.40 -0.31 -0.55 8.42 7.83 3hd0B1 LYS 99 HA -0.11 0.19 0.91 -0.75 4.32 4.55 3hd0B1 LYS 99 HB2 -0.09 -0.09 0.17 -0.04 1.87 1.81 3hd0B1 LYS 99 HB3 -0.07 -0.07 0.09 -0.04 1.79 1.69 3hd0B1 LYS 99 HG2 -0.08 0.11 0.09 -0.04 1.46 1.54 3hd0B1 LYS 99 HG3 -0.10 0.17 0.09 -0.04 1.46 1.58 3hd0B1 LYS 99 HD2 -0.07 -0.08 0.10 -0.04 1.69 1.61 3hd0B1 LYS 99 HD3 -0.06 -0.08 0.07 -0.04 1.68 1.57 3hd0B1 LYS 99 HE2 -0.05 -0.01 -0.00 -0.04 2.99 2.88 3hd0B1 LYS 99 HE3 -0.06 0.07 0.03 -0.04 2.99 2.99 3hd0B1 LEU 100 H -0.36 0.51 -0.31 -0.55 8.37 7.66 3hd0B1 LEU 100 HA -0.23 -0.07 0.49 -0.75 4.35 3.79 3hd0B1 LEU 100 HB2 -0.77 0.23 0.06 -0.04 1.64 1.11 3hd0B1 LEU 100 HB3 -0.43 0.05 -0.09 -0.04 1.64 1.13 3hd0B1 LEU 100 HG -0.42 0.04 -0.05 -0.04 1.64 1.17 3hd0B1 LEU 100 HD13 -0.76 0.01 -0.04 -0.04 0.93 0.09 3hd0B1 LEU 100 HD23 -0.21 -0.03 -0.07 -0.04 0.89 0.54 3hd0B1 ARG 101 H -0.15 -0.00 0.14 -0.55 8.46 7.90 3hd0B1 ARG 101 HA -0.10 0.24 0.83 -0.75 4.34 4.55 3hd0B1 ARG 101 HB2 -0.08 -0.06 0.10 -0.04 1.90 1.82 3hd0B1 ARG 101 HB3 -0.05 -0.04 0.02 -0.04 1.80 1.69 3hd0B1 ARG 101 HG2 -0.08 0.07 -0.03 -0.04 1.67 1.59 3hd0B1 ARG 101 HG3 -0.06 -0.07 0.01 -0.04 1.67 1.52 3hd0B1 ARG 101 HD2 -0.05 -0.09 0.01 -0.04 3.22 3.04 3hd0B1 ARG 101 HD3 -0.08 0.11 0.04 -0.04 3.22 3.25 3hd0B1 THR 102 H -0.09 0.05 0.07 -0.55 8.28 7.76 3hd0B1 THR 102 HA -0.02 0.20 0.72 -0.75 4.39 4.53 3hd0B1 THR 102 HB 0.20 -0.05 -0.06 -0.04 4.32 4.37 3hd0B1 THR 102 HG23 0.09 0.07 -0.03 -0.04 1.22 1.31 3hd0B1 LYS 103 H -0.00 0.11 0.05 -0.55 8.42 8.02 3hd0B1 LYS 103 HA -0.12 0.16 0.61 -0.75 4.32 4.21 3hd0B1 LYS 103 HB2 0.06 -0.09 0.09 -0.04 1.87 1.89 3hd0B1 LYS 103 HB3 0.17 0.18 -0.04 -0.04 1.79 2.06 3hd0B1 LYS 103 HG2 0.14 0.06 -0.05 -0.04 1.46 1.57 3hd0B1 LYS 103 HG3 -0.02 -0.05 -0.11 -0.04 1.46 1.24 3hd0B1 LYS 103 HD2 0.11 -0.06 -0.01 -0.04 1.69 1.69 3hd0B1 LYS 103 HD3 0.25 0.12 -0.04 -0.04 1.68 1.97 3hd0B1 LYS 103 HE2 0.05 -0.03 -0.05 -0.04 2.99 2.92 3hd0B1 LYS 103 HE3 0.09 -0.05 -0.02 -0.04 2.99 2.97 3hd0B1 PRO 104 HA 0.30 0.03 0.49 -0.51 4.44 4.75 3hd0B1 PRO 104 HB2 0.21 0.07 -0.14 -0.04 2.28 2.38 3hd0B1 PRO 104 HB3 0.15 -0.06 -0.11 -0.04 2.02 1.95 3hd0B1 PRO 104 HG2 0.47 0.03 -0.09 -0.04 2.03 2.41 3hd0B1 PRO 104 HG3 0.08 0.02 -0.04 -0.04 2.03 2.05 3hd0B1 PRO 104 HD2 0.54 0.14 0.07 -0.04 3.68 4.38 3hd0B1 PRO 104 HD3 -0.18 0.19 0.21 -0.04 3.65 3.82 3hd0B1 ASP 105 H 0.17 0.62 0.35 -0.55 8.40 8.98 3hd0B1 ASP 105 HA 0.15 0.14 0.65 -0.75 4.63 4.82 3hd0B1 ASP 105 HB2 0.12 0.10 0.25 -0.04 2.71 3.14 3hd0B1 ASP 105 HB3 0.23 0.02 0.13 -0.04 2.70 3.05 3hd0B1 VAL 106 H 0.11 0.21 0.24 -0.55 8.24 8.25 3hd0B1 VAL 106 HA 0.09 0.43 0.82 -0.75 4.13 4.72 3hd0B1 VAL 106 HB 0.04 -0.11 -0.02 -0.04 2.12 1.99 3hd0B1 VAL 106 HG13 -0.00 0.00 -0.18 -0.04 0.97 0.75 3hd0B1 VAL 106 HG23 -0.28 0.00 -0.28 -0.04 0.95 0.35 3hd0B1 VAL 107 H 0.09 0.67 0.29 -0.55 8.24 8.74 3hd0B1 VAL 107 HA -0.00 0.12 1.01 -0.75 4.13 4.50 3hd0B1 VAL 107 HB 0.06 0.05 0.06 -0.04 2.12 2.25 3hd0B1 VAL 107 HG13 -0.39 -0.02 -0.21 -0.04 0.97 0.30 3hd0B1 VAL 107 HG23 0.22 0.01 -0.31 -0.04 0.95 0.83 3hd0B1 VAL 108 H -0.11 0.73 0.29 -0.55 8.24 8.61 3hd0B1 VAL 108 HA 0.05 0.23 1.10 -0.75 4.13 4.76 3hd0B1 VAL 108 HB 0.02 -0.08 0.16 -0.04 2.12 2.17 3hd0B1 VAL 108 HG13 0.10 -0.00 -0.07 -0.04 0.97 0.96 3hd0B1 VAL 108 HG23 0.21 0.03 -0.10 -0.04 0.95 1.05 3hd0B1 PHE 109 H 0.20 0.59 0.43 -0.55 8.34 9.00 3hd0B1 PHE 109 HA -0.02 0.18 0.96 -0.75 4.62 4.99 3hd0B1 PHE 109 HB2 -0.06 -0.07 -0.05 -0.04 3.15 2.93 3hd0B1 PHE 109 HB3 -0.08 -0.04 -0.12 -0.04 3.06 2.77 3hd0B1 PHE 109 HD2 -0.18 0.00 -0.12 -0.04 7.28 6.94 3hd0B1 PHE 109 HE2 -0.88 0.05 -0.13 -0.04 7.38 6.38 3hd0B1 PHE 109 HZ -0.81 0.05 -0.17 -0.04 7.32 6.35 3hd0B1 ASP 110 H 0.18 0.22 0.19 -0.55 8.40 8.44 3hd0B1 ASP 110 HA 0.11 0.39 0.90 -0.75 4.63 5.27 3hd0B1 ASP 110 HB2 0.11 0.05 0.18 -0.04 2.71 3.02 3hd0B1 ASP 110 HB3 0.13 -0.04 0.34 -0.04 2.70 3.09 3hd0B1 GLY 111 H 0.09 0.58 0.12 -0.55 8.43 8.68 3hd0B1 GLY 111 HA2 0.06 0.03 0.38 -0.51 4.01 3.96 3hd0B1 GLY 111 HA3 0.04 -0.01 0.37 -0.51 4.01 3.89 3hd0B1 GLN 112 H 0.01 0.04 0.13 -0.55 8.47 8.10 3hd0B1 GLN 112 HA 0.05 0.21 0.39 -0.75 4.36 4.25 3hd0B1 GLN 112 HB2 0.06 -0.13 0.16 -0.04 2.15 2.20 3hd0B1 GLN 112 HB3 0.06 0.12 -0.06 -0.04 2.02 2.11 3hd0B1 GLN 112 HG2 0.05 -0.02 -0.21 -0.04 2.40 2.18 3hd0B1 GLN 112 HG3 0.08 0.24 0.08 -0.04 2.39 2.74 3hd0B1 GLN 112 HE21 0.06 -0.04 0.04 -0.04 6.97 6.99 3hd0B1 GLN 112 HE22 0.05 -0.05 -0.06 -0.04 7.69 7.58 3hd0B1 GLY 113 H 0.03 0.12 -0.09 -0.55 8.43 7.95 3hd0B1 GLY 113 HA2 -0.07 -0.10 0.72 -0.51 4.01 4.04 3hd0B1 GLY 113 HA3 -0.01 0.33 0.21 -0.51 4.01 4.03 3hd0B1 LEU 114 H 0.02 0.67 0.18 -0.55 8.37 8.69 3hd0B1 LEU 114 HA 0.01 0.13 0.33 -0.75 4.35 4.06 3hd0B1 LEU 114 HB2 0.02 0.14 0.15 -0.04 1.64 1.91 3hd0B1 LEU 114 HB3 0.03 0.03 0.22 -0.04 1.64 1.89 3hd0B1 LEU 114 HG 0.05 -0.06 -0.06 -0.04 1.64 1.54 3hd0B1 LEU 114 HD13 0.03 0.00 0.08 -0.04 0.93 1.01 3hd0B1 LEU 114 HD23 0.01 0.01 0.03 -0.04 0.89 0.90 3hd0B1 ALA 115 H 0.07 -0.01 -0.14 -0.55 8.40 7.77 3hd0B1 ALA 115 HA 0.21 0.09 0.44 -0.75 4.34 4.32 3hd0B1 ALA 115 HB3 0.16 0.03 0.01 -0.04 1.41 1.58 3hd0B1 HIS 116 H -0.13 0.53 0.24 -0.55 8.41 8.50 3hd0B1 HIS 116 HA -0.68 0.11 0.62 -0.75 4.63 3.92 3hd0B1 HIS 116 HB2 -0.15 0.07 -0.51 -0.04 3.26 2.62 3hd0B1 HIS 116 HB3 -0.16 0.03 -0.23 -0.04 3.20 2.79 3hd0B1 HIS 116 HD2 -0.10 -0.11 -0.04 -0.04 6.97 6.67 3hd0B1 HIS 116 HE1 -0.06 0.13 -0.06 -0.04 7.75 7.71 3hd0B1 PRO 117 HA -0.26 0.05 0.37 -0.51 4.44 4.09 3hd0B1 PRO 117 HB2 -0.24 0.09 -0.02 -0.04 2.28 2.06 3hd0B1 PRO 117 HB3 -0.10 0.03 0.11 -0.04 2.02 2.02 3hd0B1 PRO 117 HG2 -0.76 0.08 0.11 -0.04 2.03 1.42 3hd0B1 PRO 117 HG3 -0.29 0.08 0.07 -0.04 2.03 1.85 3hd0B1 PRO 117 HD2 -1.23 0.07 0.20 -0.04 3.68 2.68 3hd0B1 PRO 117 HD3 -0.95 0.14 0.13 -0.04 3.65 2.93 3hd0B1 ARG 118 H -0.31 0.05 -0.30 -0.55 8.46 7.35 3hd0B1 ARG 118 HA 0.02 0.24 0.88 -0.75 4.34 4.72 3hd0B1 ARG 118 HB2 0.23 -0.03 -0.01 -0.04 1.90 2.05 3hd0B1 ARG 118 HB3 0.06 0.10 -0.01 -0.04 1.80 1.90 3hd0B1 ARG 118 HG2 0.01 -0.00 -0.05 -0.04 1.67 1.59 3hd0B1 ARG 118 HG3 0.01 0.06 0.01 -0.04 1.67 1.70 3hd0B1 ARG 118 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.11 3hd0B1 ARG 118 HD3 -0.03 -0.02 -0.21 -0.04 3.22 2.91 3hd0B1 LYS 119 H 0.04 0.75 -0.22 -0.55 8.42 8.43 3hd0B1 LYS 119 HA 0.04 0.20 0.42 -0.75 4.32 4.23 3hd0B1 LYS 119 HB2 0.02 0.07 -0.27 -0.04 1.87 1.65 3hd0B1 LYS 119 HB3 0.01 -0.00 0.28 -0.04 1.79 2.04 3hd0B1 LYS 119 HG2 0.04 0.03 0.15 -0.04 1.46 1.64 3hd0B1 LYS 119 HG3 0.05 0.00 0.06 -0.04 1.46 1.53 3hd0B1 LYS 119 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.62 3hd0B1 LYS 119 HD3 0.03 0.03 0.02 -0.04 1.68 1.71 3hd0B1 LYS 119 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.95 3hd0B1 LYS 119 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 3hd0B1 LEU 120 H -0.07 -0.11 -0.51 -0.55 8.37 7.13 3hd0B1 LEU 120 HA -0.17 0.11 0.41 -0.75 4.35 3.94 3hd0B1 LEU 120 HB2 -0.11 0.27 -0.54 -0.04 1.64 1.21 3hd0B1 LEU 120 HB3 -0.24 -0.13 0.02 -0.04 1.64 1.24 3hd0B1 LEU 120 HG -0.18 0.07 -0.13 -0.04 1.64 1.37 3hd0B1 LEU 120 HD13 -0.39 -0.03 -0.07 -0.04 0.93 0.39 3hd0B1 LEU 120 HD23 -0.14 0.02 -0.23 -0.04 0.89 0.50 3hd0B1 GLY 121 H -0.22 0.77 -0.05 -0.55 8.43 8.38 3hd0B1 GLY 121 HA2 -0.34 -0.00 0.47 -0.51 4.01 3.62 3hd0B1 GLY 121 HA3 -0.14 0.02 -0.06 -0.51 4.01 3.32 3hd0B1 ILE 122 H -0.13 0.04 0.11 -0.55 8.25 7.72 3hd0B1 ILE 122 HA -0.24 0.06 0.25 -0.75 4.18 3.50 3hd0B1 ILE 122 HB -0.16 -0.09 0.07 -0.04 1.89 1.67 3hd0B1 ILE 122 HG12 -0.31 0.03 -0.12 -0.04 1.49 1.05 3hd0B1 ILE 122 HG13 -0.78 0.10 -0.23 -0.04 1.21 0.26 3hd0B1 ILE 122 HG23 -0.16 0.02 -0.02 -0.04 0.93 0.72 3hd0B1 ILE 122 HD13 -0.26 -0.00 -0.10 -0.04 0.88 0.48 3hd0B1 ALA 123 H -0.23 0.39 -0.12 -0.55 8.40 7.90 3hd0B1 ALA 123 HA -0.88 0.10 0.05 -0.75 4.34 2.85 3hd0B1 ALA 123 HB3 0.04 -0.03 -0.35 -0.04 1.41 1.03 3hd0B1 SER 124 H -0.13 -0.02 -0.49 -0.55 8.46 7.27 3hd0B1 SER 124 HA 0.00 -0.09 0.12 -0.75 4.49 3.76 3hd0B1 SER 124 HB2 -0.11 0.04 -0.10 -0.04 3.95 3.74 3hd0B1 SER 124 HB3 -0.05 0.14 -0.17 -0.04 3.93 3.81 3hd0B1 HIS 125 H -0.06 0.55 -0.26 -0.55 8.41 8.09 3hd0B1 HIS 125 HA -0.04 0.03 0.14 -0.75 4.63 4.01 3hd0B1 HIS 125 HB2 -0.13 0.07 -0.09 -0.04 3.26 3.08 3hd0B1 HIS 125 HB3 -0.14 0.00 0.04 -0.04 3.20 3.06 3hd0B1 HIS 125 HD2 0.35 -0.00 0.03 -0.04 6.97 7.31 3hd0B1 HIS 125 HE1 -0.60 -0.03 -0.11 -0.04 7.75 6.97 3hd0B1 GLY 127 HA2 0.08 -0.03 0.29 -0.51 4.01 3.84 3hd0B1 GLY 127 HA3 0.12 -0.06 0.21 -0.51 4.01 3.78 3hd0B1 LEU 128 H -0.10 0.51 -0.42 -0.55 8.37 7.82 3hd0B1 LEU 128 HA -0.41 -0.01 0.43 -0.75 4.35 3.61 3hd0B1 LEU 128 HB2 -0.06 0.15 0.09 -0.04 1.64 1.77 3hd0B1 LEU 128 HB3 -0.15 -0.02 -0.04 -0.04 1.64 1.39 3hd0B1 LEU 128 HG -0.24 -0.03 -0.03 -0.04 1.64 1.30 3hd0B1 LEU 128 HD13 -0.63 -0.01 -0.18 -0.04 0.93 0.08 3hd0B1 LEU 128 HD23 -0.17 0.03 -0.13 -0.04 0.89 0.58 3hd0B1 PHE 129 H 0.28 0.37 0.11 -0.55 8.34 8.54 3hd0B1 PHE 129 HA -0.02 0.07 0.43 -0.75 4.62 4.35 3hd0B1 PHE 129 HB2 0.01 0.01 -0.01 -0.04 3.15 3.12 3hd0B1 PHE 129 HB3 -0.01 -0.02 -0.13 -0.04 3.06 2.86 3hd0B1 PHE 129 HD2 0.10 0.14 -0.00 -0.04 7.28 7.47 3hd0B1 PHE 129 HE2 0.08 -0.02 -0.05 -0.04 7.38 7.35 3hd0B1 PHE 129 HZ -0.97 -0.04 -0.05 -0.04 7.32 6.22 3hd0B1 ILE 130 H 0.03 0.08 -0.18 -0.55 8.25 7.63 3hd0B1 ILE 130 HA -0.05 0.13 0.44 -0.75 4.18 3.94 3hd0B1 ILE 130 HB -0.57 0.01 -0.04 -0.04 1.89 1.25 3hd0B1 ILE 130 HG12 -0.10 0.02 0.02 -0.04 1.49 1.39 3hd0B1 ILE 130 HG13 -0.10 -0.06 -0.11 -0.04 1.21 0.89 3hd0B1 ILE 130 HG23 -1.40 -0.02 -0.12 -0.04 0.93 -0.65 3hd0B1 ILE 130 HD13 -0.31 -0.02 -0.11 -0.04 0.88 0.40 3hd0B1 GLU 131 H 0.07 0.80 -0.14 -0.55 8.60 8.78 3hd0B1 GLU 131 HA 0.16 0.03 0.25 -0.75 4.29 3.97 3hd0B1 GLU 131 HB2 0.11 0.17 -0.05 -0.04 2.09 2.28 3hd0B1 GLU 131 HB3 0.09 -0.12 0.19 -0.04 1.99 2.11 3hd0B1 GLU 131 HG2 0.04 0.20 -0.29 -0.04 2.34 2.25 3hd0B1 GLU 131 HG3 0.05 -0.08 -0.09 -0.04 2.34 2.18 3hd0B1 ILE 132 H 0.10 0.11 -0.25 -0.55 8.25 7.66 3hd0B1 ILE 132 HA 0.12 0.16 0.41 -0.75 4.18 4.11 3hd0B1 ILE 132 HB 0.18 0.11 0.04 -0.04 1.89 2.18 3hd0B1 ILE 132 HG12 0.12 -0.08 -0.28 -0.04 1.49 1.21 3hd0B1 ILE 132 HG13 0.23 -0.03 -0.37 -0.04 1.21 1.00 3hd0B1 ILE 132 HG23 0.21 0.04 -0.20 -0.04 0.93 0.94 3hd0B1 ILE 132 HD13 0.24 -0.00 -0.23 -0.04 0.88 0.85 3hd0B1 PRO 133 HA 0.07 0.14 0.37 -0.51 4.44 4.50 3hd0B1 PRO 133 HB2 0.15 -0.13 0.11 -0.04 2.28 2.38 3hd0B1 PRO 133 HB3 0.18 0.31 0.18 -0.04 2.02 2.65 3hd0B1 PRO 133 HG2 0.51 0.01 0.17 -0.04 2.03 2.68 3hd0B1 PRO 133 HG3 0.17 0.06 0.15 -0.04 2.03 2.37 3hd0B1 PRO 133 HD2 0.20 0.33 0.26 -0.04 3.68 4.42 3hd0B1 PRO 133 HD3 0.12 0.07 0.20 -0.04 3.65 3.99 3hd0B1 THR 134 H 0.09 0.43 0.39 -0.55 8.28 8.65 3hd0B1 THR 134 HA 0.13 0.23 1.15 -0.75 4.39 5.15 3hd0B1 THR 134 HB 0.31 -0.06 0.11 -0.04 4.32 4.63 3hd0B1 THR 134 HG23 0.19 0.10 -0.03 -0.04 1.22 1.45 3hd0B1 ILE 135 H 0.14 0.71 0.40 -0.55 8.25 8.95 3hd0B1 ILE 135 HA 0.06 0.03 0.82 -0.75 4.18 4.34 3hd0B1 ILE 135 HB 0.07 -0.03 0.02 -0.04 1.89 1.90 3hd0B1 ILE 135 HG12 -0.03 -0.01 -0.10 -0.04 1.49 1.30 3hd0B1 ILE 135 HG13 0.01 -0.00 -0.65 -0.04 1.21 0.53 3hd0B1 ILE 135 HG23 0.01 0.00 -0.20 -0.04 0.93 0.70 3hd0B1 ILE 135 HD13 -0.09 0.01 -0.15 -0.04 0.88 0.61 3hd0B1 GLY 136 H 0.06 0.88 0.24 -0.55 8.43 9.06 3hd0B1 GLY 136 HA2 0.15 0.13 0.92 -0.51 4.01 4.69 3hd0B1 GLY 136 HA3 0.07 -0.21 0.09 -0.51 4.01 3.45 3hd0B1 VAL 137 H 0.11 0.72 0.40 -0.55 8.24 8.92 3hd0B1 VAL 137 HA 0.08 0.23 1.12 -0.75 4.13 4.81 3hd0B1 VAL 137 HB 0.08 -0.00 0.17 -0.04 2.12 2.32 3hd0B1 VAL 137 HG13 0.06 -0.02 -0.16 -0.04 0.97 0.81 3hd0B1 VAL 137 HG23 0.06 -0.02 -0.15 -0.04 0.95 0.79 3hd0B1 ALA 138 H 0.14 0.87 0.45 -0.55 8.40 9.31 3hd0B1 ALA 138 HA 0.09 0.16 1.20 -0.75 4.34 5.03 3hd0B1 ALA 138 HB3 0.05 -0.01 0.08 -0.04 1.41 1.49 3hd0B1 LYS 139 H 0.08 0.14 0.19 -0.55 8.42 8.27 3hd0B1 LYS 139 HA 0.13 0.18 0.65 -0.75 4.32 4.53 3hd0B1 LYS 139 HB2 0.06 -0.04 0.13 -0.04 1.87 1.97 3hd0B1 LYS 139 HB3 0.06 0.02 0.04 -0.04 1.79 1.87 3hd0B1 LYS 139 HG2 0.05 0.05 0.02 -0.04 1.46 1.53 3hd0B1 LYS 139 HG3 0.05 -0.01 -0.05 -0.04 1.46 1.42 3hd0B1 LYS 139 HD2 0.01 -0.01 0.00 -0.04 1.69 1.66 3hd0B1 LYS 139 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 3hd0B1 LYS 139 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 3hd0B1 LYS 139 HE3 0.04 -0.02 0.02 -0.04 2.99 2.99 3hd0B1 SER 140 H 0.00 0.08 -0.11 -0.55 8.46 7.89 3hd0B1 SER 140 HA -0.07 0.21 0.76 -0.75 4.49 4.64 3hd0B1 SER 140 HB2 0.01 0.09 -0.16 -0.04 3.95 3.85 3hd0B1 SER 140 HB3 -0.03 -0.09 -0.11 -0.04 3.93 3.66 3hd0B1 ARG 141 H -0.70 0.16 0.04 -0.55 8.46 7.41 3hd0B1 ARG 141 HA -1.08 0.02 0.44 -0.75 4.34 2.97 3hd0B1 ARG 141 HB2 -0.56 0.02 0.03 -0.04 1.90 1.35 3hd0B1 ARG 141 HB3 -0.15 0.00 0.01 -0.04 1.80 1.62 3hd0B1 ARG 141 HG2 -0.14 -0.09 -0.20 -0.04 1.67 1.20 3hd0B1 ARG 141 HG3 -0.19 0.00 -0.14 -0.04 1.67 1.30 3hd0B1 ARG 141 HD2 0.39 0.04 -0.09 -0.04 3.22 3.51 3hd0B1 ARG 141 HD3 0.26 -0.07 -0.09 -0.04 3.22 3.27 3hd0B1 LEU 142 H -0.17 0.07 0.22 -0.55 8.37 7.94 3hd0B1 LEU 142 HA -0.02 0.20 0.86 -0.75 4.35 4.64 3hd0B1 LEU 142 HB2 0.03 0.00 0.10 -0.04 1.64 1.73 3hd0B1 LEU 142 HB3 0.04 -0.06 0.06 -0.04 1.64 1.64 3hd0B1 LEU 142 HG -0.07 0.19 -0.15 -0.04 1.64 1.57 3hd0B1 LEU 142 HD13 0.03 -0.03 -0.01 -0.04 0.93 0.88 3hd0B1 LEU 142 HD23 0.01 0.03 -0.07 -0.04 0.89 0.82 3hd0B1 TYR 143 H 0.06 0.13 0.15 -0.55 8.29 8.09 3hd0B1 TYR 143 HA 0.00 0.15 0.77 -0.75 4.56 4.73 3hd0B1 TYR 143 HB2 -0.01 -0.01 -0.36 -0.04 3.06 2.64 3hd0B1 TYR 143 HB3 0.02 0.08 -0.27 -0.04 2.98 2.77 3hd0B1 TYR 143 HD2 -0.00 0.03 -0.21 -0.04 7.15 6.93 3hd0B1 TYR 143 HE2 -0.01 0.05 -0.06 -0.04 6.85 6.78 3hd0B1 GLY 144 H -0.62 0.07 0.08 -0.55 8.43 7.41 3hd0B1 GLY 144 HA2 -0.17 0.02 0.49 -0.51 4.01 3.85 3hd0B1 GLY 144 HA3 0.05 0.11 0.58 -0.51 4.01 4.24 3hd0B1 THR 145 H 0.14 0.64 0.38 -0.55 8.28 8.90 3hd0B1 THR 145 HA 0.24 0.24 0.95 -0.75 4.39 5.07 3hd0B1 THR 145 HB 0.10 0.02 0.03 -0.04 4.32 4.43 3hd0B1 THR 145 HG23 0.03 0.00 -0.08 -0.04 1.22 1.13 3hd0B1 PHE 146 H 0.16 0.30 0.20 -0.55 8.34 8.45 3hd0B1 PHE 146 HA 0.23 0.10 0.59 -0.75 4.62 4.78 3hd0B1 PHE 146 HB2 0.14 0.17 0.03 -0.04 3.15 3.45 3hd0B1 PHE 146 HB3 0.19 -0.02 -0.40 -0.04 3.06 2.79 3hd0B1 PHE 146 HD2 0.12 0.12 -0.22 -0.04 7.28 7.26 3hd0B1 PHE 146 HE2 0.12 0.03 -0.17 -0.04 7.38 7.32 3hd0B1 PHE 146 HZ 0.27 0.01 -0.10 -0.04 7.32 7.45 3hd0B1 LYS 147 H 0.18 0.22 0.10 -0.55 8.42 8.36 3hd0B1 LYS 147 HA -0.27 0.22 0.72 -0.75 4.32 4.24 3hd0B1 LYS 147 HB2 0.01 0.01 0.10 -0.04 1.87 1.94 3hd0B1 LYS 147 HB3 -0.06 0.05 0.07 -0.04 1.79 1.81 3hd0B1 LYS 147 HG2 -0.04 0.04 -0.09 -0.04 1.46 1.32 3hd0B1 LYS 147 HG3 0.05 -0.05 -0.06 -0.04 1.46 1.36 3hd0B1 LYS 147 HD2 -0.01 0.01 0.01 -0.04 1.69 1.65 3hd0B1 LYS 147 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.61 3hd0B1 LYS 147 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 3hd0B1 LYS 147 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 3hd0B1 PRO 149 HA -0.05 -0.09 -0.12 -0.51 4.44 3.67 3hd0B1 PRO 149 HB2 -0.01 0.16 -0.25 -0.04 2.28 2.14 3hd0B1 PRO 149 HB3 -0.02 -0.11 -0.28 -0.04 2.02 1.56 3hd0B1 PRO 149 HG2 -0.01 0.00 -0.25 -0.04 2.03 1.73 3hd0B1 PRO 149 HG3 0.02 0.01 -0.15 -0.04 2.03 1.87 3hd0B1 PRO 149 HD2 0.13 -0.03 -0.25 -0.04 3.68 3.49 3hd0B1 PRO 149 HD3 0.26 0.04 -1.33 -0.04 3.65 2.58 3hd0B1 GLU 150 H -0.09 0.06 0.02 -0.55 8.60 8.05 3hd0B1 GLU 150 HA -0.03 0.02 0.46 -0.75 4.29 3.98 3hd0B1 GLU 150 HB2 -0.06 0.04 0.05 -0.04 2.09 2.08 3hd0B1 GLU 150 HB3 -0.04 -0.10 0.10 -0.04 1.99 1.91 3hd0B1 GLU 150 HG2 -0.10 -0.01 0.07 -0.04 2.34 2.26 3hd0B1 GLU 150 HG3 -0.10 0.03 0.06 -0.04 2.34 2.29 3hd0B1 ASP 151 H -0.01 0.05 0.16 -0.55 8.40 8.04 3hd0B1 ASP 151 HA 0.00 0.24 0.52 -0.75 4.63 4.63 3hd0B1 ASP 151 HB2 -0.00 0.00 0.13 -0.04 2.71 2.80 3hd0B1 ASP 151 HB3 -0.00 -0.04 0.04 -0.04 2.70 2.66 3hd0B1 LYS 152 H -0.01 -0.05 -0.15 -0.55 8.42 7.65 3hd0B1 LYS 152 HA 0.00 -0.03 0.38 -0.75 4.32 3.92 3hd0B1 LYS 152 HB2 -0.01 -0.06 0.08 -0.04 1.87 1.84 3hd0B1 LYS 152 HB3 -0.01 -0.02 -0.05 -0.04 1.79 1.67 3hd0B1 LYS 152 HG2 0.01 0.28 -0.03 -0.04 1.46 1.68 3hd0B1 LYS 152 HG3 0.00 -0.06 0.07 -0.04 1.46 1.43 3hd0B1 LYS 152 HD2 0.00 -0.00 -0.08 -0.04 1.69 1.58 3hd0B1 LYS 152 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 3hd0B1 LYS 152 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 3hd0B1 LYS 152 HE3 -0.01 -0.05 -0.00 -0.04 2.99 2.89 3hd0B1 ARG 153 H 0.01 0.02 0.17 -0.55 8.46 8.10 3hd0B1 ARG 153 HA 0.02 0.18 0.42 -0.75 4.34 4.21 3hd0B1 ARG 153 HB2 0.01 -0.12 0.14 -0.04 1.90 1.89 3hd0B1 ARG 153 HB3 0.02 -0.06 0.11 -0.04 1.80 1.83 3hd0B1 ARG 153 HG2 0.02 0.06 -0.19 -0.04 1.67 1.52 3hd0B1 ARG 153 HG3 0.02 0.20 -0.03 -0.04 1.67 1.82 3hd0B1 ARG 153 HD2 0.01 -0.12 0.07 -0.04 3.22 3.15 3hd0B1 ARG 153 HD3 0.02 -0.05 0.01 -0.04 3.22 3.16 3hd0B1 CYS 154 H 0.03 0.81 0.29 -0.55 8.50 9.08 3hd0B1 CYS 154 HA 0.06 0.06 0.31 -0.75 4.58 4.25 3hd0B1 CYS 154 HB2 0.05 0.23 0.18 -0.04 2.97 3.38 3hd0B1 CYS 154 HB3 0.08 -0.08 0.15 -0.04 2.97 3.08 3hd0B1 SER 155 H 0.04 0.36 -0.39 -0.55 8.46 7.92 3hd0B1 SER 155 HA 0.03 0.01 0.51 -0.75 4.49 4.29 3hd0B1 SER 155 HB2 -0.01 0.26 -0.03 -0.04 3.95 4.13 3hd0B1 SER 155 HB3 -0.09 -0.21 0.10 -0.04 3.93 3.69 3hd0B1 TRP 156 H -0.36 0.22 0.31 -0.55 7.97 7.59 3hd0B1 TRP 156 HA -0.08 0.33 0.95 -0.75 4.62 5.07 3hd0B1 TRP 156 HB2 -0.11 0.01 0.14 -0.04 3.23 3.24 3hd0B1 TRP 156 HB3 -0.08 0.11 -0.26 -0.04 3.23 2.96 3hd0B1 TRP 156 HD1 -0.06 0.25 -0.00 -0.04 7.22 7.37 3hd0B1 TRP 156 HE1 -0.07 -0.01 -0.01 -0.04 10.20 10.08 3hd0B1 TRP 156 HE3 -0.30 0.10 -0.30 -0.04 7.59 7.05 3hd0B1 TRP 156 HZ2 -0.11 -0.00 -0.02 -0.04 7.44 7.26 3hd0B1 TRP 156 HZ3 -2.05 -0.07 -0.13 -0.04 7.13 4.84 3hd0B1 TRP 156 HH2 -0.50 -0.02 -0.03 -0.04 7.19 6.59 3hd0B1 SER 157 H 0.23 0.55 0.47 -0.55 8.46 9.16 3hd0B1 SER 157 HA -0.38 0.05 0.50 -0.75 4.49 3.90 3hd0B1 SER 157 HB2 0.05 -0.12 0.24 -0.04 3.95 4.08 3hd0B1 SER 157 HB3 -0.06 0.01 0.07 -0.04 3.93 3.91 3hd0B1 TYR 158 H 0.13 0.09 0.20 -0.55 8.29 8.16 3hd0B1 TYR 158 HA 0.13 0.16 0.79 -0.75 4.56 4.89 3hd0B1 TYR 158 HB2 -0.00 -0.04 0.11 -0.04 3.06 3.08 3hd0B1 TYR 158 HB3 -0.53 0.06 0.08 -0.04 2.98 2.55 3hd0B1 TYR 158 HD2 0.17 0.07 0.10 -0.04 7.15 7.45 3hd0B1 TYR 158 HE2 0.08 0.00 -0.01 -0.04 6.85 6.87 3hd0B1 LEU 159 H 0.05 0.45 0.16 -0.55 8.37 8.48 3hd0B1 LEU 159 HA 0.17 0.35 0.87 -0.75 4.35 4.98 3hd0B1 LEU 159 HB2 0.09 0.01 -0.26 -0.04 1.64 1.44 3hd0B1 LEU 159 HB3 0.06 -0.14 -0.14 -0.04 1.64 1.38 3hd0B1 LEU 159 HG 0.13 -0.02 -0.18 -0.04 1.64 1.54 3hd0B1 LEU 159 HD13 0.19 0.07 -0.29 -0.04 0.93 0.85 3hd0B1 LEU 159 HD23 0.13 0.03 -0.17 -0.04 0.89 0.84 3hd0B1 TYR 160 H 0.23 0.73 0.36 -0.55 8.29 9.06 3hd0B1 TYR 160 HA 0.08 0.52 0.95 -0.75 4.56 5.36 3hd0B1 TYR 160 HB2 0.09 0.02 0.01 -0.04 3.06 3.13 3hd0B1 TYR 160 HB3 0.05 -0.17 -0.06 -0.04 2.98 2.77 3hd0B1 TYR 160 HD2 0.10 0.03 -0.44 -0.04 7.15 6.80 3hd0B1 TYR 160 HE2 0.11 0.02 -0.16 -0.04 6.85 6.77 3hd0B1 ASP 161 H 0.17 0.66 0.33 -0.55 8.40 9.02 3hd0B1 ASP 161 HA 0.05 0.01 0.24 -0.75 4.63 4.17 3hd0B1 ASP 161 HB2 0.01 0.03 0.24 -0.04 2.71 2.95 3hd0B1 ASP 161 HB3 0.15 0.08 0.09 -0.04 2.70 2.98 3hd0B1 GLY 162 H 0.03 0.17 0.11 -0.55 8.43 8.20 3hd0B1 GLY 162 HA2 0.03 0.05 0.31 -0.51 4.01 3.89 3hd0B1 GLY 162 HA3 0.05 0.14 0.46 -0.51 4.01 4.15 3hd0B1 GLU 163 H 0.08 -0.05 -0.42 -0.55 8.60 7.66 3hd0B1 GLU 163 HA -0.02 -0.04 0.17 -0.75 4.29 3.64 3hd0B1 GLU 163 HB2 0.00 0.24 0.12 -0.04 2.09 2.41 3hd0B1 GLU 163 HB3 -0.05 -0.01 0.20 -0.04 1.99 2.09 3hd0B1 GLU 163 HG2 -0.12 -0.02 -0.03 -0.04 2.34 2.12 3hd0B1 GLU 163 HG3 -0.03 -0.07 -0.23 -0.04 2.34 1.96 3hd0B1 GLU 164 H 0.18 0.36 -0.19 -0.55 8.60 8.40 3hd0B1 GLU 164 HA 0.13 0.14 0.86 -0.75 4.29 4.66 3hd0B1 GLU 164 HB2 0.08 0.13 0.08 -0.04 2.09 2.35 3hd0B1 GLU 164 HB3 0.05 0.04 -0.02 -0.04 1.99 2.03 3hd0B1 GLU 164 HG2 0.05 -0.01 0.03 -0.04 2.34 2.37 3hd0B1 GLU 164 HG3 0.06 0.09 -0.27 -0.04 2.34 2.18 3hd0B1 ILE 165 H -0.01 0.15 0.14 -0.55 8.25 7.98 3hd0B1 ILE 165 HA -0.39 0.23 0.68 -0.75 4.18 3.94 3hd0B1 ILE 165 HB -0.23 -0.02 0.25 -0.04 1.89 1.86 3hd0B1 ILE 165 HG12 -0.96 -0.01 0.07 -0.04 1.49 0.55 3hd0B1 ILE 165 HG13 -0.19 -0.03 0.01 -0.04 1.21 0.95 3hd0B1 ILE 165 HG23 -0.30 0.01 0.01 -0.04 0.93 0.61 3hd0B1 ILE 165 HD13 -0.55 0.00 0.06 -0.04 0.88 0.35 3hd0B1 ILE 166 H -0.08 0.86 0.43 -0.55 8.25 8.91 3hd0B1 ILE 166 HA 0.01 0.19 0.85 -0.75 4.18 4.48 3hd0B1 ILE 166 HB 0.10 -0.07 -0.05 -0.04 1.89 1.82 3hd0B1 ILE 166 HG12 0.05 0.13 -0.41 -0.04 1.49 1.22 3hd0B1 ILE 166 HG13 0.09 -0.01 -0.43 -0.04 1.21 0.82 3hd0B1 ILE 166 HG23 0.09 0.04 -0.19 -0.04 0.93 0.82 3hd0B1 ILE 166 HD13 0.19 -0.03 -0.30 -0.04 0.88 0.70 3hd0B1 GLY 167 H -0.03 0.28 0.21 -0.55 8.43 8.34 3hd0B1 GLY 167 HA2 0.02 0.04 0.53 -0.51 4.01 4.09 3hd0B1 GLY 167 HA3 0.05 0.11 0.57 -0.51 4.01 4.24 3hd0B1 CYS 168 H 0.03 0.66 0.45 -0.55 8.50 9.09 3hd0B1 CYS 168 HA 0.15 -0.02 0.53 -0.75 4.58 4.48 3hd0B1 CYS 168 HB2 0.13 0.10 0.17 -0.04 2.97 3.33 3hd0B1 CYS 168 HB3 0.10 -0.03 0.04 -0.04 2.97 3.05 3hd0B1 VAL 169 H 0.10 0.69 0.36 -0.55 8.24 8.85 3hd0B1 VAL 169 HA -0.35 0.33 1.01 -0.75 4.13 4.37 3hd0B1 VAL 169 HB -0.05 -0.05 0.09 -0.04 2.12 2.07 3hd0B1 VAL 169 HG13 -0.75 0.01 -0.23 -0.04 0.97 -0.03 3hd0B1 VAL 169 HG23 -0.36 -0.03 -0.32 -0.04 0.95 0.20 3hd0B1 ILE 170 H -0.17 0.56 0.30 -0.55 8.25 8.38 3hd0B1 ILE 170 HA 0.07 0.29 1.18 -0.75 4.18 4.96 3hd0B1 ILE 170 HB -0.04 -0.05 0.06 -0.04 1.89 1.83 3hd0B1 ILE 170 HG12 -0.02 0.06 -0.13 -0.04 1.49 1.36 3hd0B1 ILE 170 HG13 -0.03 -0.16 -0.49 -0.04 1.21 0.49 3hd0B1 ILE 170 HG23 0.02 0.02 -0.34 -0.04 0.93 0.58 3hd0B1 ILE 170 HD13 -0.08 -0.00 -0.10 -0.04 0.88 0.65 3hd0B1 ARG 171 H 0.04 0.71 0.16 -0.55 8.46 8.81 3hd0B1 ARG 171 HA -0.02 0.09 0.76 -0.75 4.34 4.41 3hd0B1 ARG 171 HB2 0.00 0.02 0.00 -0.04 1.90 1.89 3hd0B1 ARG 171 HB3 0.02 -0.06 0.21 -0.04 1.80 1.92 3hd0B1 ARG 171 HG2 0.01 0.26 -0.24 -0.04 1.67 1.66 3hd0B1 ARG 171 HG3 0.01 -0.18 -0.40 -0.04 1.67 1.05 3hd0B1 ARG 171 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 3hd0B1 ARG 171 HD3 0.00 -0.00 -0.09 -0.04 3.22 3.09 3hd0B1 THR 172 H -0.01 0.28 0.14 -0.55 8.28 8.14 3hd0B1 THR 172 HA 0.01 0.06 0.49 -0.75 4.39 4.19 3hd0B1 THR 172 HB 0.01 0.18 0.03 -0.04 4.32 4.50 3hd0B1 THR 172 HG23 -0.00 -0.02 -0.07 -0.04 1.22 1.09 3hd0B1 LYS 173 H 0.00 0.19 -0.04 -0.55 8.42 8.02 3hd0B1 LYS 173 HA 0.01 0.03 0.29 -0.75 4.32 3.90 3hd0B1 LYS 173 HB2 0.01 -0.06 0.01 -0.04 1.87 1.79 3hd0B1 LYS 173 HB3 0.00 0.17 -0.40 -0.04 1.79 1.53 3hd0B1 LYS 173 HG2 0.01 -0.06 -0.19 -0.04 1.46 1.17 3hd0B1 LYS 173 HG3 0.01 0.05 -0.28 -0.04 1.46 1.20 3hd0B1 LYS 173 HD2 0.00 0.00 -0.17 -0.04 1.69 1.49 3hd0B1 LYS 173 HD3 0.00 -0.04 -0.42 -0.04 1.68 1.18 3hd0B1 LYS 173 HE2 0.01 -0.04 -0.13 -0.04 2.99 2.78 3hd0B1 LYS 173 HE3 0.00 0.04 -0.12 -0.04 2.99 2.88 3hd0B1 GLU 174 H 0.01 0.06 0.05 -0.55 8.60 8.18 3hd0B1 GLU 174 HA 0.01 0.20 0.40 -0.75 4.29 4.15 3hd0B1 GLU 174 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 3hd0B1 GLU 174 HB3 0.01 -0.02 0.01 -0.04 1.99 1.94 3hd0B1 GLU 174 HG2 0.01 0.17 0.03 -0.04 2.34 2.51 3hd0B1 GLU 174 HG3 0.01 -0.01 0.11 -0.04 2.34 2.42 3hd0B1 GLY 175 H 0.01 0.15 0.17 -0.55 8.43 8.22 3hd0B1 GLY 175 HA2 0.01 -0.04 0.33 -0.51 4.01 3.79 3hd0B1 GLY 175 HA3 0.01 0.07 0.49 -0.51 4.01 4.07 3hd0B1 SER 176 H 0.01 0.45 -0.19 -0.55 8.46 8.19 3hd0B1 SER 176 HA 0.02 0.10 0.95 -0.75 4.49 4.81 3hd0B1 SER 176 HB2 0.01 0.09 -0.02 -0.04 3.95 4.00 3hd0B1 SER 176 HB3 0.02 -0.05 0.08 -0.04 3.93 3.93 3hd0B1 ALA 177 H 0.04 0.04 0.13 -0.55 8.40 8.07 3hd0B1 ALA 177 HA 0.06 0.02 0.41 -0.75 4.34 4.07 3hd0B1 ALA 177 HB3 0.09 0.00 0.13 -0.04 1.41 1.59 3hd0B1 PRO 178 HA -0.06 0.09 0.70 -0.51 4.44 4.67 3hd0B1 PRO 178 HB2 -0.45 0.01 -0.20 -0.04 2.28 1.60 3hd0B1 PRO 178 HB3 -0.13 -0.01 -0.30 -0.04 2.02 1.54 3hd0B1 PRO 178 HG2 -0.07 -0.02 -0.11 -0.04 2.03 1.79 3hd0B1 PRO 178 HG3 0.00 0.09 -0.07 -0.04 2.03 2.01 3hd0B1 PRO 178 HD2 0.08 0.05 0.12 -0.04 3.68 3.90 3hd0B1 PRO 178 HD3 0.06 0.07 0.18 -0.04 3.65 3.92 3hd0B1 ILE 179 H -0.13 0.50 0.36 -0.55 8.25 8.43 3hd0B1 ILE 179 HA 0.06 0.27 0.95 -0.75 4.18 4.71 3hd0B1 ILE 179 HB 0.05 0.02 0.09 -0.04 1.89 2.02 3hd0B1 ILE 179 HG12 -0.05 0.07 0.15 -0.04 1.49 1.62 3hd0B1 ILE 179 HG13 -0.04 -0.10 -0.24 -0.04 1.21 0.79 3hd0B1 ILE 179 HG23 0.02 0.01 -0.10 -0.04 0.93 0.83 3hd0B1 ILE 179 HD13 0.01 0.03 -0.03 -0.04 0.88 0.84 3hd0B1 PHE 180 H 0.25 0.71 0.27 -0.55 8.34 9.02 3hd0B1 PHE 180 HA -0.07 0.24 0.99 -0.75 4.62 5.02 3hd0B1 PHE 180 HB2 -0.04 -0.07 0.05 -0.04 3.15 3.05 3hd0B1 PHE 180 HB3 -0.07 -0.01 -0.06 -0.04 3.06 2.88 3hd0B1 PHE 180 HD2 -0.19 0.08 -0.33 -0.04 7.28 6.80 3hd0B1 PHE 180 HE2 -0.83 0.12 -0.22 -0.04 7.38 6.41 3hd0B1 PHE 180 HZ -0.16 0.01 -0.13 -0.04 7.32 7.00 3hd0B1 VAL 181 H 0.03 0.69 0.42 -0.55 8.24 8.83 3hd0B1 VAL 181 HA 0.05 0.31 0.99 -0.75 4.13 4.72 3hd0B1 VAL 181 HB -0.03 -0.05 0.12 -0.04 2.12 2.12 3hd0B1 VAL 181 HG13 -0.04 0.01 -0.25 -0.04 0.97 0.66 3hd0B1 VAL 181 HG23 -0.02 0.01 -0.18 -0.04 0.95 0.72 3hd0B1 SER 182 H 0.05 0.85 0.47 -0.55 8.46 9.27 3hd0B1 SER 182 HA 0.03 0.18 1.03 -0.75 4.49 4.98 3hd0B1 SER 182 HB2 0.07 0.10 0.04 -0.04 3.95 4.12 3hd0B1 SER 182 HB3 0.05 -0.15 0.18 -0.04 3.93 3.98 3hd0B1 PRO 183 HA 0.01 0.15 0.48 -0.51 4.44 4.57 3hd0B1 PRO 183 HB2 0.01 0.11 -0.11 -0.04 2.28 2.26 3hd0B1 PRO 183 HB3 0.00 0.24 -0.05 -0.04 2.02 2.17 3hd0B1 PRO 183 HG2 0.00 0.02 -0.07 -0.04 2.03 1.94 3hd0B1 PRO 183 HG3 -0.01 0.04 -0.60 -0.04 2.03 1.42 3hd0B1 PRO 183 HD2 0.02 0.13 0.21 -0.04 3.68 4.00 3hd0B1 PRO 183 HD3 0.01 0.12 0.16 -0.04 3.65 3.89 3hd0B1 GLY 184 H 0.04 0.70 0.09 -0.55 8.43 8.72 3hd0B1 GLY 184 HA2 0.01 -0.09 0.60 -0.51 4.01 4.01 3hd0B1 GLY 184 HA3 0.05 0.05 -0.03 -0.51 4.01 3.56 3hd0B1 HIS 185 H 0.13 0.18 0.17 -0.55 8.41 8.35 3hd0B1 HIS 185 HA 0.00 0.12 0.68 -0.75 4.63 4.69 3hd0B1 HIS 185 HB2 -0.00 0.14 -0.01 -0.04 3.26 3.35 3hd0B1 HIS 185 HB3 0.02 0.05 -0.01 -0.04 3.20 3.21 3hd0B1 HIS 185 HD2 0.02 0.10 -0.34 -0.04 6.97 6.70 3hd0B1 HIS 185 HE1 -0.01 0.18 0.17 -0.04 7.75 8.04 3hd0B1 LEU 186 H -0.71 0.19 0.19 -0.55 8.37 7.50 3hd0B1 LEU 186 HA -0.23 0.11 0.30 -0.75 4.35 3.77 3hd0B1 LEU 186 HB2 -0.12 0.02 -0.40 -0.04 1.64 1.09 3hd0B1 LEU 186 HB3 -0.09 0.03 0.05 -0.04 1.64 1.59 3hd0B1 LEU 186 HG -1.05 -0.05 -0.06 -0.04 1.64 0.44 3hd0B1 LEU 186 HD13 0.02 0.01 -0.27 -0.04 0.93 0.65 3hd0B1 LEU 186 HD23 -0.14 -0.00 0.01 -0.04 0.89 0.71 3hd0B1 ASP 188 HA -0.01 0.04 0.12 -0.75 4.63 4.03 3hd0B1 ASP 188 HB2 -0.02 -0.10 0.01 -0.04 2.71 2.56 3hd0B1 ASP 188 HB3 -0.01 0.09 -0.34 -0.04 2.70 2.40 3hd0B1 VAL 189 H -0.03 0.17 0.06 -0.55 8.24 7.89 3hd0B1 VAL 189 HA -0.03 0.11 0.34 -0.75 4.13 3.79 3hd0B1 VAL 189 HB -0.06 -0.04 0.11 -0.04 2.12 2.09 3hd0B1 VAL 189 HG13 -0.01 -0.00 -0.23 -0.04 0.97 0.69 3hd0B1 VAL 189 HG23 -0.04 0.03 -0.08 -0.04 0.95 0.82 3hd0B1 GLU 190 H -0.05 0.12 -0.04 -0.55 8.60 8.09 3hd0B1 GLU 190 HA -0.12 0.09 0.39 -0.75 4.29 3.90 3hd0B1 GLU 190 HB2 -0.04 -0.02 0.11 -0.04 2.09 2.11 3hd0B1 GLU 190 HB3 -0.05 0.07 -0.02 -0.04 1.99 1.95 3hd0B1 GLU 190 HG2 -0.02 0.03 0.01 -0.04 2.34 2.32 3hd0B1 GLU 190 HG3 -0.09 0.03 0.02 -0.04 2.34 2.26 3hd0B1 SER 191 H -0.04 0.10 -0.29 -0.55 8.46 7.69 3hd0B1 SER 191 HA -0.05 0.07 0.33 -0.75 4.49 4.08 3hd0B1 SER 191 HB2 0.00 0.27 0.10 -0.04 3.95 4.28 3hd0B1 SER 191 HB3 0.03 0.12 0.12 -0.04 3.93 4.16 3hd0B1 SER 192 H -0.07 0.42 -0.31 -0.55 8.46 7.95 3hd0B1 SER 192 HA -0.15 0.08 0.37 -0.75 4.49 4.04 3hd0B1 SER 192 HB2 -0.06 -0.08 -0.08 -0.04 3.95 3.68 3hd0B1 SER 192 HB3 -0.05 0.09 -0.01 -0.04 3.93 3.91 3hd0B1 LYS 193 H -0.13 0.47 -0.21 -0.55 8.42 7.99 3hd0B1 LYS 193 HA -0.16 0.02 0.46 -0.75 4.32 3.88 3hd0B1 LYS 193 HB2 -0.22 0.00 0.06 -0.04 1.87 1.66 3hd0B1 LYS 193 HB3 -0.25 0.14 0.17 -0.04 1.79 1.81 3hd0B1 LYS 193 HG2 -0.38 0.03 -0.22 -0.04 1.46 0.85 3hd0B1 LYS 193 HG3 -0.34 -0.02 -0.06 -0.04 1.46 1.00 3hd0B1 LYS 193 HD2 -1.10 -0.03 -0.07 -0.04 1.69 0.45 3hd0B1 LYS 193 HD3 -0.63 -0.03 -0.05 -0.04 1.68 0.93 3hd0B1 LYS 193 HE2 -0.64 0.03 -0.07 -0.04 2.99 2.27 3hd0B1 LYS 193 HE3 -1.95 0.02 -0.06 -0.04 2.99 0.96 3hd0B1 ARG 194 H -0.16 0.49 -0.09 -0.55 8.46 8.15 3hd0B1 ARG 194 HA -0.14 0.01 0.32 -0.75 4.34 3.77 3hd0B1 ARG 194 HB2 -0.11 0.03 0.13 -0.04 1.90 1.91 3hd0B1 ARG 194 HB3 -0.12 0.13 0.09 -0.04 1.80 1.85 3hd0B1 ARG 194 HG2 -0.07 -0.02 0.04 -0.04 1.67 1.58 3hd0B1 ARG 194 HG3 -0.06 -0.05 0.02 -0.04 1.67 1.53 3hd0B1 ARG 194 HD2 -0.04 0.03 -0.10 -0.04 3.22 3.07 3hd0B1 ARG 194 HD3 -0.02 -0.05 -0.03 -0.04 3.22 3.08 3hd0B1 LEU 195 H -0.25 0.54 -0.21 -0.55 8.37 7.90 3hd0B1 LEU 195 HA -0.48 0.04 0.35 -0.75 4.35 3.51 3hd0B1 LEU 195 HB2 -0.51 0.01 0.06 -0.04 1.64 1.16 3hd0B1 LEU 195 HB3 -1.11 -0.04 -0.05 -0.04 1.64 0.40 3hd0B1 LEU 195 HG -0.24 0.17 0.10 -0.04 1.64 1.63 3hd0B1 LEU 195 HD13 -0.38 -0.02 -0.11 -0.04 0.93 0.37 3hd0B1 LEU 195 HD23 -0.25 0.01 -0.02 -0.04 0.89 0.59 3hd0B1 ILE 196 H -0.32 0.72 -0.09 -0.55 8.25 8.01 3hd0B1 ILE 196 HA -0.30 -0.03 0.35 -0.75 4.18 3.45 3hd0B1 ILE 196 HB -0.13 0.09 0.10 -0.04 1.89 1.91 3hd0B1 ILE 196 HG12 -0.13 0.16 0.02 -0.04 1.49 1.50 3hd0B1 ILE 196 HG13 -0.03 -0.07 -0.06 -0.04 1.21 1.00 3hd0B1 ILE 196 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 3hd0B1 ILE 196 HD13 -0.03 -0.03 -0.11 -0.04 0.88 0.67 3hd0B1 LYS 197 H -0.17 0.53 -0.36 -0.55 8.42 7.87 3hd0B1 LYS 197 HA -0.03 0.00 0.36 -0.75 4.32 3.91 3hd0B1 LYS 197 HB2 -0.08 0.15 0.14 -0.04 1.87 2.04 3hd0B1 LYS 197 HB3 -0.02 -0.06 0.03 -0.04 1.79 1.69 3hd0B1 LYS 197 HG2 -0.08 -0.10 -0.02 -0.04 1.46 1.22 3hd0B1 LYS 197 HG3 -0.14 0.16 -0.04 -0.04 1.46 1.40 3hd0B1 LYS 197 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 3hd0B1 LYS 197 HD3 -0.03 -0.03 -0.06 -0.04 1.68 1.53 3hd0B1 LYS 197 HE2 -0.17 -0.04 -0.11 -0.04 2.99 2.63 3hd0B1 LYS 197 HE3 -0.04 -0.03 -0.03 -0.04 2.99 2.85 3hd0B1 ALA 198 H -0.12 0.41 -0.09 -0.55 8.40 8.06 3hd0B1 ALA 198 HA 0.17 0.04 0.47 -0.75 4.34 4.26 3hd0B1 ALA 198 HB3 0.13 -0.02 0.09 -0.04 1.41 1.58 3hd0B1 PHE 199 H 0.02 0.44 -0.33 -0.55 8.34 7.92 3hd0B1 PHE 199 HA 0.44 0.11 0.56 -0.75 4.62 4.98 3hd0B1 PHE 199 HB2 0.04 0.05 0.05 -0.04 3.15 3.25 3hd0B1 PHE 199 HB3 0.12 -0.19 0.10 -0.04 3.06 3.05 3hd0B1 PHE 199 HD2 0.05 -0.04 -0.26 -0.04 7.28 6.99 3hd0B1 PHE 199 HE2 -0.34 -0.02 -0.14 -0.04 7.38 6.84 3hd0B1 PHE 199 HZ -0.26 -0.01 -0.12 -0.04 7.32 6.89 3hd0B1 THR 200 H 0.14 0.48 -0.43 -0.55 8.28 7.92 3hd0B1 THR 200 HA -0.00 -0.08 0.90 -0.75 4.39 4.45 3hd0B1 THR 200 HB 0.03 0.05 0.02 -0.04 4.32 4.38 3hd0B1 THR 200 HG23 0.00 0.04 -0.60 -0.04 1.22 0.62 3hd0B1 LEU 201 H -0.08 0.05 0.08 -0.55 8.37 7.87 3hd0B1 LEU 201 HA 0.02 0.17 0.47 -0.75 4.35 4.25 3hd0B1 LEU 201 HB2 -0.12 -0.07 0.08 -0.04 1.64 1.49 3hd0B1 LEU 201 HB3 -0.04 0.09 -0.06 -0.04 1.64 1.59 3hd0B1 LEU 201 HG -0.01 -0.01 0.02 -0.04 1.64 1.60 3hd0B1 LEU 201 HD13 -0.19 0.03 -0.14 -0.04 0.93 0.60 3hd0B1 LEU 201 HD23 -0.19 -0.02 0.00 -0.04 0.89 0.63 3hd0B1 PRO 202 HA 0.01 0.03 0.51 -0.51 4.44 4.49 3hd0B1 PRO 202 HB2 0.01 -0.01 0.10 -0.04 2.28 2.34 3hd0B1 PRO 202 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 3hd0B1 PRO 202 HG2 0.03 -0.00 0.10 -0.04 2.03 2.12 3hd0B1 PRO 202 HG3 0.03 0.06 0.12 -0.04 2.03 2.20 3hd0B1 PRO 202 HD2 0.03 0.05 0.20 -0.04 3.68 3.92 3hd0B1 PRO 202 HD3 0.04 0.24 0.22 -0.04 3.65 4.11 3hd0B1 GLY 203 H 0.01 0.18 0.24 -0.55 8.43 8.31 3hd0B1 GLY 203 HA2 0.00 -0.04 0.31 -0.51 4.01 3.78 3hd0B1 GLY 203 HA3 0.00 0.03 0.36 -0.51 4.01 3.90 3hd0B1 ARG 204 H -0.01 0.62 -0.17 -0.55 8.46 8.35 3hd0B1 ARG 204 HA -0.01 0.08 0.82 -0.75 4.34 4.47 3hd0B1 ARG 204 HB2 -0.03 0.12 0.01 -0.04 1.90 1.95 3hd0B1 ARG 204 HB3 -0.03 0.01 -0.01 -0.04 1.80 1.73 3hd0B1 ARG 204 HG2 -0.03 0.08 -0.38 -0.04 1.67 1.30 3hd0B1 ARG 204 HG3 -0.06 -0.06 -0.07 -0.04 1.67 1.44 3hd0B1 ARG 204 HD2 -0.03 -0.06 0.03 -0.04 3.22 3.12 3hd0B1 ARG 204 HD3 -0.02 0.07 0.05 -0.04 3.22 3.28 3hd0B1 ARG 205 H -0.00 0.11 0.05 -0.55 8.46 8.05 3hd0B1 ARG 205 HA 0.00 0.07 0.52 -0.75 4.34 4.18 3hd0B1 ARG 205 HB2 0.01 0.01 0.01 -0.04 1.90 1.89 3hd0B1 ARG 205 HB3 0.00 -0.05 0.07 -0.04 1.80 1.78 3hd0B1 ARG 205 HG2 0.02 -0.03 -0.27 -0.04 1.67 1.34 3hd0B1 ARG 205 HG3 0.01 0.01 0.01 -0.04 1.67 1.66 3hd0B1 ARG 205 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 3hd0B1 ARG 205 HD3 0.02 -0.08 -0.04 -0.04 3.22 3.08 3hd0B1 ILE 206 H -0.01 0.00 -0.04 -0.55 8.25 7.66 3hd0B1 ILE 206 HA 0.02 0.21 0.55 -0.75 4.18 4.21 3hd0B1 ILE 206 HB -0.00 -0.04 -0.02 -0.04 1.89 1.79 3hd0B1 ILE 206 HG12 -0.00 -0.11 -0.03 -0.04 1.49 1.30 3hd0B1 ILE 206 HG13 -0.01 0.01 -0.05 -0.04 1.21 1.12 3hd0B1 ILE 206 HG23 0.03 0.04 -0.12 -0.04 0.93 0.84 3hd0B1 ILE 206 HD13 0.02 0.03 -0.22 -0.04 0.88 0.67 3hd0B1 PRO 207 HA 0.03 0.17 0.31 -0.51 4.44 4.43 3hd0B1 PRO 207 HB2 0.12 -0.16 -0.07 -0.04 2.28 2.13 3hd0B1 PRO 207 HB3 0.20 0.13 -0.11 -0.04 2.02 2.20 3hd0B1 PRO 207 HG2 0.08 -0.02 0.01 -0.04 2.03 2.07 3hd0B1 PRO 207 HG3 0.06 0.16 -0.00 -0.04 2.03 2.21 3hd0B1 PRO 207 HD2 0.05 -0.01 0.11 -0.04 3.68 3.79 3hd0B1 PRO 207 HD3 0.04 0.22 0.18 -0.04 3.65 4.04 3hd0B1 GLU 208 H -0.14 0.67 0.35 -0.55 8.60 8.94 3hd0B1 GLU 208 HA -0.11 -0.02 0.33 -0.75 4.29 3.73 3hd0B1 GLU 208 HB2 -0.54 0.14 0.17 -0.04 2.09 1.83 3hd0B1 GLU 208 HB3 -0.24 -0.04 0.01 -0.04 1.99 1.67 3hd0B1 GLU 208 HG2 -0.55 0.07 0.17 -0.04 2.34 1.99 3hd0B1 GLU 208 HG3 -1.13 0.02 0.05 -0.04 2.34 1.23 3hd0B1 PRO 209 HA -0.01 0.08 0.26 -0.51 4.44 4.26 3hd0B1 PRO 209 HB2 0.02 -0.06 -0.01 -0.04 2.28 2.19 3hd0B1 PRO 209 HB3 -0.06 0.09 -0.40 -0.04 2.02 1.62 3hd0B1 PRO 209 HG2 -0.21 0.05 -0.07 -0.04 2.03 1.76 3hd0B1 PRO 209 HG3 -0.16 0.11 -0.08 -0.04 2.03 1.85 3hd0B1 PRO 209 HD2 0.08 0.03 -0.15 -0.04 3.68 3.60 3hd0B1 PRO 209 HD3 0.02 0.20 0.12 -0.04 3.65 3.95 3hd0B1 THR 210 H 0.04 0.24 -0.21 -0.55 8.28 7.80 3hd0B1 THR 210 HA 0.03 0.03 0.39 -0.75 4.39 4.09 3hd0B1 THR 210 HB 0.07 -0.01 -0.01 -0.04 4.32 4.34 3hd0B1 THR 210 HG23 0.03 -0.01 -0.10 -0.04 1.22 1.10 3hd0B1 ARG 211 H 0.03 0.65 -0.16 -0.55 8.46 8.42 3hd0B1 ARG 211 HA 0.04 -0.03 0.39 -0.75 4.34 3.99 3hd0B1 ARG 211 HB2 -0.00 0.22 -0.26 -0.04 1.90 1.81 3hd0B1 ARG 211 HB3 -0.01 0.03 -0.01 -0.04 1.80 1.77 3hd0B1 ARG 211 HG2 0.01 -0.06 -0.05 -0.04 1.67 1.52 3hd0B1 ARG 211 HG3 -0.01 -0.08 -0.01 -0.04 1.67 1.53 3hd0B1 ARG 211 HD2 -0.02 -0.06 -0.02 -0.04 3.22 3.08 3hd0B1 ARG 211 HD3 -0.03 0.17 -0.06 -0.04 3.22 3.26 3hd0B1 LEU 212 H 0.03 1.00 -0.11 -0.55 8.37 8.74 3hd0B1 LEU 212 HA 0.10 -0.02 0.46 -0.75 4.35 4.14 3hd0B1 LEU 212 HB2 0.04 0.16 0.01 -0.04 1.64 1.81 3hd0B1 LEU 212 HB3 0.13 -0.05 -0.03 -0.04 1.64 1.65 3hd0B1 LEU 212 HG -0.00 0.01 -0.01 -0.04 1.64 1.61 3hd0B1 LEU 212 HD13 0.05 -0.00 -0.06 -0.04 0.93 0.87 3hd0B1 LEU 212 HD23 0.06 -0.02 -0.05 -0.04 0.89 0.84 3hd0B1 ALA 213 H 0.06 0.47 -0.21 -0.55 8.40 8.17 3hd0B1 ALA 213 HA 0.05 0.01 0.40 -0.75 4.34 4.04 3hd0B1 ALA 213 HB3 0.04 0.05 -0.12 -0.04 1.41 1.34 3hd0B1 HIS 214 H 0.17 0.58 -0.26 -0.55 8.41 8.35 3hd0B1 HIS 214 HA 0.05 -0.00 0.37 -0.75 4.63 4.29 3hd0B1 HIS 214 HB2 0.04 0.12 0.13 -0.04 3.26 3.51 3hd0B1 HIS 214 HB3 0.03 0.06 0.05 -0.04 3.20 3.30 3hd0B1 HIS 214 HD2 0.05 0.01 -0.01 -0.04 6.97 6.98 3hd0B1 HIS 214 HE1 0.03 -0.00 -0.04 -0.04 7.75 7.69 3hd0B1 ILE 215 H 0.14 0.46 -0.10 -0.55 8.25 8.20 3hd0B1 ILE 215 HA 0.06 -0.02 0.35 -0.75 4.18 3.82 3hd0B1 ILE 215 HB 0.07 0.09 0.16 -0.04 1.89 2.17 3hd0B1 ILE 215 HG12 0.01 -0.04 0.02 -0.04 1.49 1.44 3hd0B1 ILE 215 HG13 0.06 -0.05 0.02 -0.04 1.21 1.20 3hd0B1 ILE 215 HG23 -0.10 -0.01 -0.10 -0.04 0.93 0.67 3hd0B1 ILE 215 HD13 0.03 0.07 -0.07 -0.04 0.88 0.87 3hd0B1 TYR 216 H 0.22 0.50 -0.45 -0.55 8.29 8.01 3hd0B1 TYR 216 HA -0.02 0.04 0.51 -0.75 4.56 4.33 3hd0B1 TYR 216 HB2 -0.02 0.17 0.11 -0.04 3.06 3.28 3hd0B1 TYR 216 HB3 -0.03 -0.03 -0.08 -0.04 2.98 2.80 3hd0B1 TYR 216 HD2 -0.02 0.12 -0.03 -0.04 7.15 7.18 3hd0B1 TYR 216 HE2 -0.02 -0.02 -0.05 -0.04 6.85 6.73 3hd0B1 THR 217 H 0.02 0.45 -0.14 -0.55 8.28 8.06 3hd0B1 THR 217 HA -0.03 0.02 0.29 -0.75 4.39 3.93 3hd0B1 THR 217 HB -0.29 0.17 0.19 -0.04 4.32 4.35 3hd0B1 THR 217 HG23 -0.17 -0.03 -0.19 -0.04 1.22 0.79 3hd0B1 GLN 218 H -0.04 0.53 -0.24 -0.55 8.47 8.18 3hd0B1 GLN 218 HA -0.02 -0.00 0.37 -0.75 4.36 3.95 3hd0B1 GLN 218 HB2 0.03 0.13 0.08 -0.04 2.15 2.35 3hd0B1 GLN 218 HB3 0.00 -0.02 -0.05 -0.04 2.02 1.91 3hd0B1 GLN 218 HG2 0.12 -0.01 -0.03 -0.04 2.40 2.43 3hd0B1 GLN 218 HG3 0.05 -0.04 0.01 -0.04 2.39 2.37 3hd0B1 GLN 218 HE21 0.08 -0.01 -0.06 -0.04 6.97 6.94 3hd0B1 GLN 218 HE22 0.07 -0.01 -0.02 -0.04 7.69 7.69 3hd0B1 ARG 219 H -0.06 0.32 -0.44 -0.55 8.46 7.73 3hd0B1 ARG 219 HA -0.05 0.06 0.67 -0.75 4.34 4.27 3hd0B1 ARG 219 HB2 -0.21 0.10 0.16 -0.04 1.90 1.91 3hd0B1 ARG 219 HB3 -0.13 -0.05 0.05 -0.04 1.80 1.63 3hd0B1 ARG 219 HG2 -0.09 -0.04 -0.02 -0.04 1.67 1.48 3hd0B1 ARG 219 HG3 -0.19 0.09 0.01 -0.04 1.67 1.54 3hd0B1 ARG 219 HD2 -0.10 -0.03 0.02 -0.04 3.22 3.07 3hd0B1 ARG 219 HD3 -0.15 -0.04 -0.01 -0.04 3.22 2.98 3hd0B1 LEU 220 H -0.02 0.35 -0.31 -0.55 8.37 7.84 3hd0B1 LEU 220 HA -0.01 0.12 0.78 -0.75 4.35 4.49 3hd0B1 LEU 220 HB2 -0.00 0.03 0.02 -0.04 1.64 1.65 3hd0B1 LEU 220 HB3 -0.00 -0.08 0.09 -0.04 1.64 1.61 3hd0B1 LEU 220 HG 0.07 0.08 -0.13 -0.04 1.64 1.62 3hd0B1 LEU 220 HD13 0.06 -0.03 -0.17 -0.04 0.93 0.74 3hd0B1 LEU 220 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 3hd0B1 LYS 221 H -0.02 0.13 -0.53 -0.55 8.42 7.45 3hd0B1 LYS 221 HA -0.01 0.08 0.38 -0.75 4.32 4.01 3hd0B1 LYS 221 HB2 -0.02 0.17 0.10 -0.04 1.87 2.07 3hd0B1 LYS 221 HB3 -0.01 0.04 0.08 -0.04 1.79 1.86 3hd0B1 LYS 221 HG2 0.01 -0.04 0.01 -0.04 1.46 1.39 3hd0B1 LYS 221 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 3hd0B1 LYS 221 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.55 3hd0B1 LYS 221 HD3 -0.03 0.08 -0.13 -0.04 1.68 1.56 3hd0B1 LYS 221 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 3hd0B1 LYS 221 HE3 0.02 0.05 -0.04 -0.04 2.99 2.98