============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 4 1.000 -11.434 -7.673 28.030 -99.200 -91.000 TYR 19 0.840 -26.478 13.097 17.662 -99.200 -91.000 HIS 23 0.900 -29.439 16.058 2.290 -99.200 -91.000 PHE 30 1.000 -31.730 12.855 5.902 -99.200 -91.000 TYR 32 0.840 -30.704 13.660 11.389 -99.200 -91.000 TYR 36 0.840 -15.923 7.728 10.589 -99.200 -91.000 TYR 40 0.840 -15.549 1.728 23.052 -99.200 -91.000 TRP 46 1.040 -9.094 -8.892 23.198 -99.200 -91.000 TRP6 46 1.020 -10.652 -8.011 21.646 -99.200 -91.000 PHE 52 1.000 -2.789 -13.984 20.423 -99.200 -91.000 TYR 74 0.840 -28.204 -4.067 11.579 -99.200 -91.000 TRP 85 1.040 -19.904 1.731 8.486 -99.200 -91.000 TRP6 85 1.020 -21.837 3.069 8.198 -99.200 -91.000 TYR 91 0.840 -14.730 6.013 15.612 -99.200 -91.000 TRP 102 1.040 -20.827 -14.140 16.638 -99.200 -91.000 TRP6 102 1.020 -19.754 -12.293 17.660 -99.200 -91.000 PHE 106 1.000 -8.012 -6.058 11.605 -99.200 -91.000 TRP 109 1.040 -2.776 -6.880 13.987 -99.200 -91.000 TRP6 109 1.020 -0.727 -6.053 14.822 -99.200 -91.000 TYR 114 0.840 7.750 -6.820 16.967 -99.200 -91.000 HIS 123 0.900 -20.131 5.181 11.490 -99.200 -91.000 TYR 137 0.840 -38.272 11.311 13.934 -99.200 -91.000 TYR 152 0.840 -5.251 -14.464 11.527 -99.200 -91.000 PHE 166 1.000 -18.814 -2.584 20.965 -99.200 -91.000 PHE 171 1.000 -29.457 8.761 19.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bs8A1 VAL 1 HA 0.08 -0.08 0.24 -0.75 4.13 3.62 2bs8A1 VAL 1 HB 0.01 -0.03 -0.01 -0.04 2.12 2.05 2bs8A1 VAL 1 HG13 -0.03 -0.04 -0.22 -0.04 0.97 0.63 2bs8A1 VAL 1 HG23 -0.01 0.02 -0.07 -0.04 0.95 0.85 2bs8A1 VAL 2 H -0.05 0.16 0.21 -0.55 8.24 8.02 2bs8A1 VAL 2 HA -0.46 0.42 1.09 -0.75 4.13 4.42 2bs8A1 VAL 2 HB -1.38 0.02 -0.06 -0.04 2.12 0.66 2bs8A1 VAL 2 HG13 0.05 -0.02 -0.08 -0.04 0.97 0.87 2bs8A1 VAL 2 HG23 -0.22 -0.05 -0.00 -0.04 0.95 0.64 2bs8A1 SER 3 H 0.03 0.28 0.25 -0.55 8.46 8.47 2bs8A1 SER 3 HA 0.11 0.02 0.50 -0.75 4.49 4.36 2bs8A1 SER 3 HB2 0.04 0.03 -0.01 -0.04 3.95 3.97 2bs8A1 SER 3 HB3 0.02 0.16 0.10 -0.04 3.93 4.18 2bs8A1 PHE 4 H 0.26 0.15 0.19 -0.55 8.34 8.39 2bs8A1 PHE 4 HA -0.01 0.21 0.92 -0.75 4.62 4.99 2bs8A1 PHE 4 HB2 0.22 0.13 0.09 -0.04 3.15 3.56 2bs8A1 PHE 4 HB3 0.06 -0.06 0.20 -0.04 3.06 3.22 2bs8A1 PHE 4 HD2 -0.25 0.03 -0.07 -0.04 7.28 6.96 2bs8A1 PHE 4 HE2 -0.26 0.01 -0.20 -0.04 7.38 6.89 2bs8A1 PHE 4 HZ -0.14 -0.11 -0.57 -0.04 7.32 6.47 2bs8A1 ILE 5 H -0.73 0.52 0.22 -0.55 8.25 7.72 2bs8A1 ILE 5 HA -0.34 0.22 0.99 -0.75 4.18 4.31 2bs8A1 ILE 5 HB -0.19 0.01 -0.01 -0.04 1.89 1.66 2bs8A1 ILE 5 HG12 -0.18 -0.02 -0.33 -0.04 1.49 0.92 2bs8A1 ILE 5 HG13 -0.29 0.06 -0.51 -0.04 1.21 0.42 2bs8A1 ILE 5 HG23 -0.09 -0.01 -0.22 -0.04 0.93 0.57 2bs8A1 ILE 5 HD13 -0.07 -0.01 -0.30 -0.04 0.88 0.46 2bs8A1 GLY 6 H -1.47 0.11 0.16 -0.55 8.43 6.68 2bs8A1 GLY 6 HA2 -0.31 0.19 0.65 -0.51 4.01 4.03 2bs8A1 GLY 6 HA3 -0.47 -0.05 0.47 -0.51 4.01 3.45 2bs8A1 SER 7 H -0.06 0.21 0.14 -0.55 8.46 8.20 2bs8A1 SER 7 HA 0.11 0.15 0.87 -0.75 4.49 4.87 2bs8A1 SER 7 HB2 -0.00 0.07 -0.02 -0.04 3.95 3.96 2bs8A1 SER 7 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.93 2bs8A1 THR 8 H 0.11 0.16 0.13 -0.55 8.28 8.13 2bs8A1 THR 8 HA -0.01 0.08 0.44 -0.75 4.39 4.14 2bs8A1 THR 8 HB -0.01 -0.03 0.13 -0.04 4.32 4.38 2bs8A1 THR 8 HG23 -0.06 0.02 -0.06 -0.04 1.22 1.08 2bs8A1 GLU 9 H -0.03 0.10 -0.08 -0.55 8.60 8.04 2bs8A1 GLU 9 HA -0.13 0.27 0.93 -0.75 4.29 4.61 2bs8A1 GLU 9 HB2 -0.03 -0.02 0.02 -0.04 2.09 2.02 2bs8A1 GLU 9 HB3 -0.04 0.02 -0.08 -0.04 1.99 1.84 2bs8A1 GLU 9 HG2 -0.03 -0.12 -0.17 -0.04 2.34 1.98 2bs8A1 GLU 9 HG3 -0.02 0.02 -0.07 -0.04 2.34 2.22 2bs8A1 ASN 10 H -0.11 0.45 0.22 -0.55 8.53 8.55 2bs8A1 ASN 10 HA -0.16 0.10 0.86 -0.75 4.76 4.81 2bs8A1 ASN 10 HB2 -0.10 0.04 0.03 -0.04 2.88 2.81 2bs8A1 ASN 10 HB3 -1.15 0.00 -0.09 -0.04 2.79 1.52 2bs8A1 ASN 10 HD21 -0.10 0.38 -0.12 -0.04 7.03 7.15 2bs8A1 ASN 10 HD22 -0.25 0.03 -0.38 -0.04 7.74 7.10 2bs8A1 ASP 11 H -0.02 0.14 0.10 -0.55 8.40 8.08 2bs8A1 ASP 11 HA 0.07 0.15 0.77 -0.75 4.63 4.87 2bs8A1 ASP 11 HB2 0.06 -0.04 0.13 -0.04 2.71 2.82 2bs8A1 ASP 11 HB3 0.08 0.15 -0.02 -0.04 2.70 2.86 2bs8A1 VAL 12 H 0.11 0.88 0.44 -0.55 8.24 9.13 2bs8A1 VAL 12 HA 0.14 0.12 0.47 -0.75 4.13 4.10 2bs8A1 VAL 12 HB 0.11 -0.03 0.01 -0.04 2.12 2.18 2bs8A1 VAL 12 HG13 0.10 -0.04 -0.37 -0.04 0.97 0.61 2bs8A1 VAL 12 HG23 0.05 -0.02 -0.14 -0.04 0.95 0.79 2bs8A1 GLY 13 H 0.13 0.55 0.35 -0.55 8.43 8.91 2bs8A1 GLY 13 HA2 0.07 0.08 0.62 -0.51 4.01 4.27 2bs8A1 GLY 13 HA3 0.08 0.08 0.52 -0.51 4.01 4.18 2bs8A1 PRO 14 HA 0.08 0.03 0.52 -0.51 4.44 4.55 2bs8A1 PRO 14 HB2 0.05 0.09 0.04 -0.04 2.28 2.42 2bs8A1 PRO 14 HB3 0.05 -0.01 0.14 -0.04 2.02 2.16 2bs8A1 PRO 14 HG2 0.08 -0.00 0.01 -0.04 2.03 2.07 2bs8A1 PRO 14 HG3 0.06 0.01 0.08 -0.04 2.03 2.15 2bs8A1 PRO 14 HD2 0.10 0.07 0.26 -0.04 3.68 4.06 2bs8A1 PRO 14 HD3 0.06 0.18 0.28 -0.04 3.65 4.14 2bs8A1 SER 15 H 0.06 0.05 0.16 -0.55 8.46 8.18 2bs8A1 SER 15 HA 0.09 0.22 0.55 -0.75 4.49 4.61 2bs8A1 SER 15 HB2 0.04 -0.02 0.07 -0.04 3.95 4.00 2bs8A1 SER 15 HB3 0.05 -0.02 0.09 -0.04 3.93 4.00 2bs8A1 GLN 16 H 0.07 0.19 0.05 -0.55 8.47 8.23 2bs8A1 GLN 16 HA 0.03 -0.02 0.22 -0.75 4.36 3.84 2bs8A1 GLN 16 HB2 0.01 0.24 -0.09 -0.04 2.15 2.27 2bs8A1 GLN 16 HB3 0.00 -0.04 0.16 -0.04 2.02 2.10 2bs8A1 GLN 16 HG2 0.02 -0.08 -0.18 -0.04 2.40 2.12 2bs8A1 GLN 16 HG3 0.01 0.00 -0.10 -0.04 2.39 2.26 2bs8A1 GLN 16 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 2bs8A1 GLN 16 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2bs8A1 GLY 17 H 0.07 0.32 -0.29 -0.55 8.43 7.98 2bs8A1 GLY 17 HA2 -0.15 0.02 0.38 -0.51 4.01 3.75 2bs8A1 GLY 17 HA3 -0.19 0.07 0.23 -0.51 4.01 3.61 2bs8A1 SER 18 H -0.35 0.17 0.21 -0.55 8.46 7.94 2bs8A1 SER 18 HA -0.28 0.23 0.98 -0.75 4.49 4.68 2bs8A1 SER 18 HB2 -0.09 0.06 -0.00 -0.04 3.95 3.87 2bs8A1 SER 18 HB3 -0.12 -0.03 0.13 -0.04 3.93 3.86 2bs8A1 TYR 19 H -0.12 0.44 0.28 -0.55 8.29 8.34 2bs8A1 TYR 19 HA 0.02 0.18 1.01 -0.75 4.56 5.01 2bs8A1 TYR 19 HB2 -0.22 -0.02 0.07 -0.04 3.06 2.84 2bs8A1 TYR 19 HB3 -0.06 -0.01 0.03 -0.04 2.98 2.89 2bs8A1 TYR 19 HD2 -0.19 0.02 -0.08 -0.04 7.15 6.86 2bs8A1 TYR 19 HE2 -0.62 0.04 -0.12 -0.04 6.85 6.11 2bs8A1 SER 20 H 0.26 0.28 0.21 -0.55 8.46 8.66 2bs8A1 SER 20 HA 0.33 -0.02 1.02 -0.75 4.49 5.07 2bs8A1 SER 20 HB2 0.12 0.08 -0.12 -0.04 3.95 3.99 2bs8A1 SER 20 HB3 0.13 0.06 0.03 -0.04 3.93 4.10 2bs8A1 SER 21 H 0.20 0.14 0.22 -0.55 8.46 8.47 2bs8A1 SER 21 HA 0.06 0.13 0.64 -0.75 4.49 4.57 2bs8A1 SER 21 HB2 -0.38 0.13 -0.10 -0.04 3.95 3.55 2bs8A1 SER 21 HB3 -0.50 0.03 -0.04 -0.04 3.93 3.38 2bs8A1 THR 22 H 0.03 0.20 0.16 -0.55 8.28 8.12 2bs8A1 THR 22 HA -0.01 0.19 0.85 -0.75 4.39 4.66 2bs8A1 THR 22 HB -0.01 0.12 0.15 -0.04 4.32 4.54 2bs8A1 THR 22 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 2bs8A1 HIS 23 H 0.07 -0.10 -0.03 -0.55 8.41 7.80 2bs8A1 HIS 23 HA -0.05 0.08 0.33 -0.75 4.63 4.24 2bs8A1 HIS 23 HB2 0.05 -0.03 0.15 -0.04 3.26 3.39 2bs8A1 HIS 23 HB3 -0.05 -0.09 0.12 -0.04 3.20 3.13 2bs8A1 HIS 23 HD2 0.07 -0.01 0.05 -0.04 6.97 7.02 2bs8A1 HIS 23 HE1 0.03 0.01 -0.02 -0.04 7.75 7.73 2bs8A1 ALA 24 H -0.26 0.17 -0.03 -0.55 8.40 7.73 2bs8A1 ALA 24 HA -0.15 0.10 0.45 -0.75 4.34 3.98 2bs8A1 ALA 24 HB3 0.07 0.04 -0.02 -0.04 1.41 1.47 2bs8A1 MET 25 H -0.25 0.22 -0.01 -0.55 8.47 7.88 2bs8A1 MET 25 HA -0.44 0.23 0.72 -0.75 4.52 4.26 2bs8A1 MET 25 HB2 -0.12 0.06 -0.02 -0.04 2.15 2.02 2bs8A1 MET 25 HB3 -0.11 0.04 0.04 -0.04 2.03 1.96 2bs8A1 MET 25 HG2 -0.93 0.01 -0.27 -0.04 2.63 1.39 2bs8A1 MET 25 HG3 -0.62 -0.17 -0.41 -0.04 2.56 1.32 2bs8A1 MET 25 HE3 0.23 -0.00 -0.16 -0.04 2.10 2.13 2bs8A1 ASP 26 H -0.10 0.06 -0.17 -0.55 8.40 7.64 2bs8A1 ASP 26 HA -0.03 0.08 0.39 -0.75 4.63 4.32 2bs8A1 ASP 26 HB2 -0.03 -0.03 0.07 -0.04 2.71 2.68 2bs8A1 ASP 26 HB3 -0.01 0.06 -0.04 -0.04 2.70 2.66 2bs8A1 ASN 27 H -0.01 0.07 -0.21 -0.55 8.53 7.84 2bs8A1 ASN 27 HA 0.01 0.18 0.87 -0.75 4.76 5.07 2bs8A1 ASN 27 HB2 0.02 0.11 0.05 -0.04 2.88 3.02 2bs8A1 ASN 27 HB3 0.01 -0.05 -0.01 -0.04 2.79 2.70 2bs8A1 ASN 27 HD21 0.03 -0.01 0.00 -0.04 7.03 7.00 2bs8A1 ASN 27 HD22 0.02 0.00 -0.00 -0.04 7.74 7.71 2bs8A1 LEU 28 H 0.03 0.19 -0.11 -0.55 8.37 7.93 2bs8A1 LEU 28 HA 0.08 -0.10 0.07 -0.75 4.35 3.65 2bs8A1 LEU 28 HB2 0.04 -0.06 -0.04 -0.04 1.64 1.54 2bs8A1 LEU 28 HB3 0.05 0.18 0.09 -0.04 1.64 1.93 2bs8A1 LEU 28 HG 0.04 -0.02 0.04 -0.04 1.64 1.66 2bs8A1 LEU 28 HD13 0.07 -0.02 -0.10 -0.04 0.93 0.84 2bs8A1 LEU 28 HD23 0.06 -0.05 -0.10 -0.04 0.89 0.76 2bs8A1 PRO 29 HA 0.06 0.24 0.52 -0.51 4.44 4.74 2bs8A1 PRO 29 HB2 0.01 -0.07 -0.02 -0.04 2.28 2.15 2bs8A1 PRO 29 HB3 0.01 0.11 0.03 -0.04 2.02 2.13 2bs8A1 PRO 29 HG2 -0.00 -0.03 0.01 -0.04 2.03 1.96 2bs8A1 PRO 29 HG3 0.01 0.03 -0.00 -0.04 2.03 2.03 2bs8A1 PRO 29 HD2 0.01 0.01 0.30 -0.04 3.68 3.97 2bs8A1 PRO 29 HD3 0.01 0.13 0.10 -0.04 3.65 3.85 2bs8A1 PHE 30 H 0.13 0.32 0.30 -0.55 8.34 8.54 2bs8A1 PHE 30 HA -0.05 0.23 0.89 -0.75 4.62 4.92 2bs8A1 PHE 30 HB2 -0.05 0.03 -0.06 -0.04 3.15 3.03 2bs8A1 PHE 30 HB3 -0.03 -0.03 0.05 -0.04 3.06 3.01 2bs8A1 PHE 30 HD2 -0.14 0.04 -0.06 -0.04 7.28 7.07 2bs8A1 PHE 30 HE2 -0.76 -0.04 -0.09 -0.04 7.38 6.45 2bs8A1 PHE 30 HZ -0.36 -0.12 -0.06 -0.04 7.32 6.74 2bs8A1 VAL 31 H -0.96 0.22 0.08 -0.55 8.24 7.02 2bs8A1 VAL 31 HA -0.25 0.30 1.05 -0.75 4.13 4.48 2bs8A1 VAL 31 HB -0.24 -0.03 0.03 -0.04 2.12 1.84 2bs8A1 VAL 31 HG13 -0.04 0.05 -0.26 -0.04 0.97 0.69 2bs8A1 VAL 31 HG23 -0.09 0.00 -0.31 -0.04 0.95 0.51 2bs8A1 TYR 32 H 0.03 0.52 0.15 -0.55 8.29 8.44 2bs8A1 TYR 32 HA -0.31 -0.04 0.36 -0.75 4.56 3.82 2bs8A1 TYR 32 HB2 -0.14 0.12 0.14 -0.04 3.06 3.14 2bs8A1 TYR 32 HB3 -0.12 -0.03 -0.09 -0.04 2.98 2.69 2bs8A1 TYR 32 HD2 -0.00 0.10 -0.13 -0.04 7.15 7.07 2bs8A1 TYR 32 HE2 0.16 -0.08 -0.37 -0.04 6.85 6.52 2bs8A1 ASN 33 H -0.07 0.12 0.12 -0.55 8.53 8.15 2bs8A1 ASN 33 HA -0.12 0.22 0.90 -0.75 4.76 4.99 2bs8A1 ASN 33 HB2 -0.10 0.09 0.10 -0.04 2.88 2.93 2bs8A1 ASN 33 HB3 -0.05 -0.03 0.27 -0.04 2.79 2.93 2bs8A1 ASN 33 HD21 -0.12 0.01 0.02 -0.04 7.03 6.90 2bs8A1 ASN 33 HD22 -0.05 0.01 0.05 -0.04 7.74 7.70 2bs8A1 THR 34 H -0.15 0.37 -0.12 -0.55 8.28 7.83 2bs8A1 THR 34 HA -0.13 0.16 0.70 -0.75 4.39 4.37 2bs8A1 THR 34 HB -0.36 -0.03 0.14 -0.04 4.32 4.03 2bs8A1 THR 34 HG23 -0.27 -0.01 -0.09 -0.04 1.22 0.81 2bs8A1 GLY 35 H -0.28 0.02 -0.46 -0.55 8.43 7.17 2bs8A1 GLY 35 HA2 -0.60 0.06 0.24 -0.51 4.01 3.20 2bs8A1 GLY 35 HA3 -0.42 0.02 0.40 -0.51 4.01 3.50 2bs8A1 TYR 36 H -0.44 0.13 0.13 -0.55 8.29 7.56 2bs8A1 TYR 36 HA -0.74 0.24 0.70 -0.75 4.56 4.01 2bs8A1 TYR 36 HB2 -0.72 -0.01 0.02 -0.04 3.06 2.30 2bs8A1 TYR 36 HB3 -1.21 0.04 0.09 -0.04 2.98 1.86 2bs8A1 TYR 36 HD2 -0.80 0.04 -0.12 -0.04 7.15 6.23 2bs8A1 TYR 36 HE2 -0.30 0.04 -0.15 -0.04 6.85 6.40 2bs8A1 ASN 37 H -0.26 0.43 -0.19 -0.55 8.53 7.96 2bs8A1 ASN 37 HA -0.15 0.07 0.49 -0.75 4.76 4.42 2bs8A1 ASN 37 HB2 -0.19 0.12 0.13 -0.04 2.88 2.90 2bs8A1 ASN 37 HB3 -0.07 -0.01 0.06 -0.04 2.79 2.73 2bs8A1 ASN 37 HD21 -0.10 -0.07 0.02 -0.04 7.03 6.84 2bs8A1 ASN 37 HD22 -0.14 0.23 0.11 -0.04 7.74 7.89 2bs8A1 ILE 38 H -0.17 0.19 -0.24 -0.55 8.25 7.48 2bs8A1 ILE 38 HA -0.04 0.12 0.83 -0.75 4.18 4.34 2bs8A1 ILE 38 HB -0.10 0.08 0.14 -0.04 1.89 1.96 2bs8A1 ILE 38 HG12 -0.47 0.05 -0.13 -0.04 1.49 0.90 2bs8A1 ILE 38 HG13 -0.45 -0.07 -0.03 -0.04 1.21 0.61 2bs8A1 ILE 38 HG23 -0.11 0.01 -0.16 -0.04 0.93 0.63 2bs8A1 ILE 38 HD13 -0.90 0.00 -0.08 -0.04 0.88 -0.14 2bs8A1 GLY 39 H 0.08 0.26 0.19 -0.55 8.43 8.41 2bs8A1 GLY 39 HA2 0.13 -0.02 0.25 -0.51 4.01 3.87 2bs8A1 GLY 39 HA3 0.24 0.25 0.50 -0.51 4.01 4.48 2bs8A1 TYR 40 H 0.17 0.79 0.37 -0.55 8.29 9.07 2bs8A1 TYR 40 HA 0.06 0.15 0.80 -0.75 4.56 4.81 2bs8A1 TYR 40 HB2 -0.00 0.13 -0.28 -0.04 3.06 2.86 2bs8A1 TYR 40 HB3 -0.27 -0.08 -0.05 -0.04 2.98 2.54 2bs8A1 TYR 40 HD2 0.04 0.05 -0.13 -0.04 7.15 7.07 2bs8A1 TYR 40 HE2 0.09 0.00 -0.09 -0.04 6.85 6.81 2bs8A1 GLN 41 H -0.81 0.24 0.12 -0.55 8.47 7.48 2bs8A1 GLN 41 HA -0.58 0.28 0.98 -0.75 4.36 4.29 2bs8A1 GLN 41 HB2 -0.83 0.06 -0.23 -0.04 2.15 1.10 2bs8A1 GLN 41 HB3 -0.24 -0.02 0.09 -0.04 2.02 1.81 2bs8A1 GLN 41 HG2 -0.29 -0.13 -0.22 -0.04 2.40 1.73 2bs8A1 GLN 41 HG3 -0.52 0.18 -0.03 -0.04 2.39 1.98 2bs8A1 GLN 41 HE21 -0.05 -0.15 -0.03 -0.04 6.97 6.70 2bs8A1 GLN 41 HE22 -0.40 0.35 -0.19 -0.04 7.69 7.41 2bs8A1 ASN 42 H -0.34 0.57 0.10 -0.55 8.53 8.31 2bs8A1 ASN 42 HA -0.20 0.16 0.80 -0.75 4.76 4.77 2bs8A1 ASN 42 HB2 -0.06 0.06 -0.12 -0.04 2.88 2.72 2bs8A1 ASN 42 HB3 0.04 -0.00 0.10 -0.04 2.79 2.89 2bs8A1 ASN 42 HD21 -0.02 0.11 0.03 -0.04 7.03 7.10 2bs8A1 ASN 42 HD22 0.20 -0.02 -0.00 -0.04 7.74 7.88 2bs8A1 ALA 43 H -0.12 0.25 -0.00 -0.55 8.40 7.97 2bs8A1 ALA 43 HA -0.07 -0.03 0.46 -0.75 4.34 3.95 2bs8A1 ALA 43 HB3 -0.08 0.02 0.05 -0.04 1.41 1.36 2bs8A1 ASN 44 H -0.07 0.02 -0.91 -0.55 8.53 7.03 2bs8A1 ASN 44 HA -0.01 0.15 0.70 -0.75 4.76 4.85 2bs8A1 ASN 44 HB2 -0.06 0.01 0.06 -0.04 2.88 2.84 2bs8A1 ASN 44 HB3 -0.05 0.05 -0.06 -0.04 2.79 2.69 2bs8A1 ASN 44 HD21 -0.03 0.02 -0.13 -0.04 7.03 6.85 2bs8A1 ASN 44 HD22 -0.04 0.02 -0.08 -0.04 7.74 7.59 2bs8A1 VAL 45 H -0.04 0.59 0.18 -0.55 8.24 8.42 2bs8A1 VAL 45 HA -0.45 0.09 0.89 -0.75 4.13 3.91 2bs8A1 VAL 45 HB -0.40 0.13 0.07 -0.04 2.12 1.87 2bs8A1 VAL 45 HG13 -1.56 -0.02 -0.11 -0.04 0.97 -0.76 2bs8A1 VAL 45 HG23 -0.12 -0.00 -0.10 -0.04 0.95 0.69 2bs8A1 TRP 46 H 0.12 0.34 0.32 -0.55 7.97 8.21 2bs8A1 TRP 46 HA -0.01 0.32 1.11 -0.75 4.62 5.29 2bs8A1 TRP 46 HB2 0.08 -0.09 0.08 -0.04 3.23 3.25 2bs8A1 TRP 46 HB3 -0.02 0.06 -0.05 -0.04 3.23 3.18 2bs8A1 TRP 46 HD1 0.18 -0.02 -0.15 -0.04 7.22 7.18 2bs8A1 TRP 46 HE1 0.22 0.23 -0.10 -0.04 10.20 10.51 2bs8A1 TRP 46 HE3 0.16 -0.03 -0.22 -0.04 7.59 7.46 2bs8A1 TRP 46 HZ2 0.12 0.09 -0.29 -0.04 7.44 7.32 2bs8A1 TRP 46 HZ3 0.20 0.04 -0.25 -0.04 7.13 7.07 2bs8A1 TRP 46 HH2 0.18 0.03 -0.22 -0.04 7.19 7.14 2bs8A1 ARG 47 H 0.08 0.70 0.30 -0.55 8.46 9.00 2bs8A1 ARG 47 HA 0.06 0.15 0.98 -0.75 4.34 4.77 2bs8A1 ARG 47 HB2 0.00 -0.06 -0.01 -0.04 1.90 1.80 2bs8A1 ARG 47 HB3 -0.00 -0.04 0.02 -0.04 1.80 1.73 2bs8A1 ARG 47 HG2 -0.00 0.06 -0.20 -0.04 1.67 1.48 2bs8A1 ARG 47 HG3 0.02 0.15 0.07 -0.04 1.67 1.88 2bs8A1 ARG 47 HD2 -0.00 -0.03 -0.13 -0.04 3.22 3.02 2bs8A1 ARG 47 HD3 0.01 -0.02 -0.11 -0.04 3.22 3.06 2bs8A1 ILE 48 H 0.01 0.32 0.08 -0.55 8.25 8.12 2bs8A1 ILE 48 HA -0.33 0.52 1.15 -0.75 4.18 4.76 2bs8A1 ILE 48 HB -0.36 0.08 0.03 -0.04 1.89 1.60 2bs8A1 ILE 48 HG12 0.04 -0.11 -0.19 -0.04 1.49 1.18 2bs8A1 ILE 48 HG13 -0.15 0.00 -0.32 -0.04 1.21 0.71 2bs8A1 ILE 48 HG23 -0.25 -0.01 -0.37 -0.04 0.93 0.26 2bs8A1 ILE 48 HD13 -0.27 0.01 -0.15 -0.04 0.88 0.43 2bs8A1 GLY 49 H -0.11 0.78 0.37 -0.55 8.43 8.92 2bs8A1 GLY 49 HA2 -0.08 0.24 0.71 -0.51 4.01 4.37 2bs8A1 GLY 49 HA3 -0.04 -0.05 0.28 -0.51 4.01 3.69 2bs8A1 GLY 50 H -0.12 0.14 0.22 -0.55 8.43 8.12 2bs8A1 GLY 50 HA2 -0.11 -0.10 0.34 -0.51 4.01 3.64 2bs8A1 GLY 50 HA3 -0.04 0.10 0.40 -0.51 4.01 3.96 2bs8A1 GLY 51 H -0.22 0.35 -0.31 -0.55 8.43 7.71 2bs8A1 GLY 51 HA2 -0.20 0.29 0.23 -0.51 4.01 3.82 2bs8A1 GLY 51 HA3 -0.15 0.01 0.36 -0.51 4.01 3.72 2bs8A1 PHE 52 H -0.02 0.14 -0.84 -0.55 8.34 7.06 2bs8A1 PHE 52 HA -0.23 0.01 0.33 -0.75 4.62 3.98 2bs8A1 PHE 52 HB2 -0.17 0.46 0.09 -0.04 3.15 3.50 2bs8A1 PHE 52 HB3 -0.25 -0.21 -0.02 -0.04 3.06 2.54 2bs8A1 PHE 52 HD2 -0.16 0.09 -0.29 -0.04 7.28 6.88 2bs8A1 PHE 52 HE2 -0.12 -0.02 -0.12 -0.04 7.38 7.07 2bs8A1 PHE 52 HZ -0.11 0.03 -0.15 -0.04 7.32 7.04 2bs8A1 CYS 53 H -0.63 0.17 0.24 -0.55 8.50 7.73 2bs8A1 CYS 53 HA -0.44 0.22 1.21 -0.75 4.58 4.82 2bs8A1 CYS 53 HB2 -1.00 0.04 0.07 -0.04 2.97 2.05 2bs8A1 CYS 53 HB3 -1.39 -0.03 -0.07 -0.04 2.97 1.44 2bs8A1 VAL 54 H -0.14 0.48 0.36 -0.55 8.24 8.39 2bs8A1 VAL 54 HA 0.12 0.23 0.93 -0.75 4.13 4.66 2bs8A1 VAL 54 HB 0.18 0.04 -0.22 -0.04 2.12 2.08 2bs8A1 VAL 54 HG13 0.15 -0.02 -0.08 -0.04 0.97 0.99 2bs8A1 VAL 54 HG23 -0.04 -0.01 -0.12 -0.04 0.95 0.73 2bs8A1 GLY 55 H 0.06 0.37 0.24 -0.55 8.43 8.55 2bs8A1 GLY 55 HA2 -0.23 0.05 0.82 -0.51 4.01 4.14 2bs8A1 GLY 55 HA3 -0.18 0.13 0.30 -0.51 4.01 3.75 2bs8A1 LEU 56 H 0.03 0.49 0.27 -0.55 8.37 8.62 2bs8A1 LEU 56 HA 0.10 0.25 1.00 -0.75 4.35 4.94 2bs8A1 LEU 56 HB2 0.42 -0.12 -0.05 -0.04 1.64 1.85 2bs8A1 LEU 56 HB3 0.30 0.08 -0.15 -0.04 1.64 1.83 2bs8A1 LEU 56 HG 0.63 -0.12 -0.46 -0.04 1.64 1.65 2bs8A1 LEU 56 HD13 0.33 0.08 -0.15 -0.04 0.93 1.15 2bs8A1 LEU 56 HD23 0.25 0.10 -0.04 -0.04 0.89 1.16 2bs8A1 ASP 57 H 0.11 0.63 0.25 -0.55 8.40 8.84 2bs8A1 ASP 57 HA 0.21 0.22 1.04 -0.75 4.63 5.34 2bs8A1 ASP 57 HB2 -0.14 0.17 0.10 -0.04 2.71 2.80 2bs8A1 ASP 57 HB3 0.28 -0.00 -0.06 -0.04 2.70 2.87 2bs8A1 GLY 58 H 0.37 0.67 0.38 -0.55 8.43 9.30 2bs8A1 GLY 58 HA2 0.39 0.34 1.08 -0.51 4.01 5.31 2bs8A1 GLY 58 HA3 0.22 -0.00 0.29 -0.51 4.01 4.01 2bs8A1 LYS 59 H -0.15 0.46 0.20 -0.55 8.42 8.38 2bs8A1 LYS 59 HA -0.28 0.16 0.48 -0.75 4.32 3.92 2bs8A1 LYS 59 HB2 -1.37 0.01 -0.38 -0.04 1.87 0.09 2bs8A1 LYS 59 HB3 -1.57 -0.09 -0.09 -0.04 1.79 0.00 2bs8A1 LYS 59 HG2 -0.52 0.04 -0.46 -0.04 1.46 0.48 2bs8A1 LYS 59 HG3 -0.50 0.05 -0.56 -0.04 1.46 0.41 2bs8A1 LYS 59 HD2 -0.51 0.10 -0.06 -0.04 1.69 1.18 2bs8A1 LYS 59 HD3 -1.59 -0.13 -0.11 -0.04 1.68 -0.18 2bs8A1 LYS 59 HE2 -2.11 -0.05 -0.14 -0.04 2.99 0.65 2bs8A1 LYS 59 HE3 -0.58 -0.02 -0.12 -0.04 2.99 2.23 2bs8A1 VAL 60 H -0.25 0.24 0.02 -0.55 8.24 7.70 2bs8A1 VAL 60 HA -0.24 0.01 0.68 -0.75 4.13 3.83 2bs8A1 VAL 60 HB -0.68 0.16 0.05 -0.04 2.12 1.61 2bs8A1 VAL 60 HG13 -0.80 -0.00 -0.12 -0.04 0.97 -0.00 2bs8A1 VAL 60 HG23 -0.32 -0.03 -0.16 -0.04 0.95 0.40 2bs8A1 ASP 61 H -0.18 1.08 0.52 -0.55 8.40 9.28 2bs8A1 ASP 61 HA -0.14 0.16 0.83 -0.75 4.63 4.73 2bs8A1 ASP 61 HB2 -0.09 0.06 0.05 -0.04 2.71 2.70 2bs8A1 ASP 61 HB3 -0.07 -0.06 -0.00 -0.04 2.70 2.52 2bs8A1 LEU 62 H -0.14 0.07 0.13 -0.55 8.37 7.89 2bs8A1 LEU 62 HA -0.01 0.04 0.38 -0.75 4.35 4.01 2bs8A1 LEU 62 HB2 -0.04 -0.11 0.01 -0.04 1.64 1.46 2bs8A1 LEU 62 HB3 0.05 0.27 0.10 -0.04 1.64 2.01 2bs8A1 LEU 62 HG -0.07 -0.12 0.22 -0.04 1.64 1.63 2bs8A1 LEU 62 HD13 0.03 -0.00 -0.08 -0.04 0.93 0.84 2bs8A1 LEU 62 HD23 -0.00 0.12 0.12 -0.04 0.89 1.09 2bs8A1 PRO 63 HA 0.06 0.08 0.50 -0.51 4.44 4.56 2bs8A1 PRO 63 HB2 0.03 0.01 -0.08 -0.04 2.28 2.20 2bs8A1 PRO 63 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 2bs8A1 PRO 63 HG2 0.04 -0.09 0.07 -0.04 2.03 2.01 2bs8A1 PRO 63 HG3 0.02 0.03 0.03 -0.04 2.03 2.07 2bs8A1 PRO 63 HD2 0.03 0.22 0.28 -0.04 3.68 4.16 2bs8A1 PRO 63 HD3 0.01 0.11 0.20 -0.04 3.65 3.93 2bs8A1 VAL 64 H 0.05 0.14 0.13 -0.55 8.24 8.01 2bs8A1 VAL 64 HA -0.03 0.23 0.74 -0.75 4.13 4.32 2bs8A1 VAL 64 HB -0.01 -0.04 0.26 -0.04 2.12 2.30 2bs8A1 VAL 64 HG13 -0.13 -0.06 0.08 -0.04 0.97 0.82 2bs8A1 VAL 64 HG23 0.08 0.00 0.03 -0.04 0.95 1.03 2bs8A1 VAL 65 H -0.03 0.34 0.23 -0.55 8.24 8.24 2bs8A1 VAL 65 HA -0.01 0.09 0.51 -0.75 4.13 3.96 2bs8A1 VAL 65 HB -0.01 -0.01 0.08 -0.04 2.12 2.14 2bs8A1 VAL 65 HG13 0.01 0.00 -0.07 -0.04 0.97 0.87 2bs8A1 VAL 65 HG23 -0.01 -0.00 -0.18 -0.04 0.95 0.72 2bs8A1 GLY 66 H -0.09 0.20 -0.39 -0.55 8.43 7.60 2bs8A1 GLY 66 HA2 -0.05 0.05 0.25 -0.51 4.01 3.75 2bs8A1 GLY 66 HA3 -0.06 0.08 0.55 -0.51 4.01 4.07 2bs8A1 SER 67 H -0.07 0.29 0.15 -0.55 8.46 8.28 2bs8A1 SER 67 HA -0.15 0.03 0.84 -0.75 4.49 4.45 2bs8A1 SER 67 HB2 -0.09 0.09 -0.14 -0.04 3.95 3.77 2bs8A1 SER 67 HB3 -0.06 -0.04 -0.03 -0.04 3.93 3.76 2bs8A1 LEU 68 H -0.13 0.79 0.30 -0.55 8.37 8.78 2bs8A1 LEU 68 HA -0.05 0.14 0.90 -0.75 4.35 4.59 2bs8A1 LEU 68 HB2 -0.08 -0.02 -0.09 -0.04 1.64 1.41 2bs8A1 LEU 68 HB3 -0.09 0.00 -0.00 -0.04 1.64 1.51 2bs8A1 LEU 68 HG -0.04 -0.00 -0.11 -0.04 1.64 1.45 2bs8A1 LEU 68 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.70 2bs8A1 LEU 68 HD23 -0.02 0.01 0.01 -0.04 0.89 0.84 2bs8A1 ASP 69 H -0.03 0.19 0.12 -0.55 8.40 8.13 2bs8A1 ASP 69 HA -0.02 0.04 0.31 -0.75 4.63 4.20 2bs8A1 ASP 69 HB2 -0.02 0.03 -0.12 -0.04 2.71 2.57 2bs8A1 ASP 69 HB3 -0.01 0.04 0.21 -0.04 2.70 2.90 2bs8A1 GLY 70 H -0.05 0.07 -0.37 -0.55 8.43 7.53 2bs8A1 GLY 70 HA2 -0.05 -0.03 0.23 -0.51 4.01 3.66 2bs8A1 GLY 70 HA3 -0.04 0.13 0.63 -0.51 4.01 4.22 2bs8A1 GLN 71 H -0.10 0.88 -0.09 -0.55 8.47 8.61 2bs8A1 GLN 71 HA -0.17 0.17 0.83 -0.75 4.36 4.43 2bs8A1 GLN 71 HB2 -0.21 0.00 -0.08 -0.04 2.15 1.82 2bs8A1 GLN 71 HB3 -0.20 0.05 0.04 -0.04 2.02 1.87 2bs8A1 GLN 71 HG2 -0.34 0.08 -0.01 -0.04 2.40 2.08 2bs8A1 GLN 71 HG3 -0.37 -0.06 0.18 -0.04 2.39 2.10 2bs8A1 GLN 71 HE21 -2.54 -0.01 -0.15 -0.04 6.97 4.23 2bs8A1 GLN 71 HE22 -0.89 0.13 0.15 -0.04 7.69 7.04 2bs8A1 SER 72 H -0.26 0.64 0.33 -0.55 8.46 8.63 2bs8A1 SER 72 HA -0.29 0.07 1.04 -0.75 4.49 4.55 2bs8A1 SER 72 HB2 -0.53 0.22 0.39 -0.04 3.95 3.98 2bs8A1 SER 72 HB3 -0.71 0.06 0.06 -0.04 3.93 3.29 2bs8A1 ILE 73 H -0.27 0.13 -0.05 -0.55 8.25 7.52 2bs8A1 ILE 73 HA -0.22 0.23 0.55 -0.75 4.18 3.99 2bs8A1 ILE 73 HB -0.13 -0.09 -0.17 -0.04 1.89 1.46 2bs8A1 ILE 73 HG12 -0.10 0.04 -0.18 -0.04 1.49 1.21 2bs8A1 ILE 73 HG13 -0.14 -0.10 -0.13 -0.04 1.21 0.79 2bs8A1 ILE 73 HG23 -0.05 -0.00 -0.29 -0.04 0.93 0.54 2bs8A1 ILE 73 HD13 -0.06 -0.00 -0.23 -0.04 0.88 0.55 2bs8A1 TYR 74 H -0.06 0.57 0.37 -0.55 8.29 8.62 2bs8A1 TYR 74 HA -0.03 0.24 0.89 -0.75 4.56 4.90 2bs8A1 TYR 74 HB2 -0.02 -0.08 0.08 -0.04 3.06 3.00 2bs8A1 TYR 74 HB3 -0.02 0.06 -0.08 -0.04 2.98 2.89 2bs8A1 TYR 74 HD2 -0.05 0.04 -0.16 -0.04 7.15 6.94 2bs8A1 TYR 74 HE2 -0.09 0.04 0.05 -0.04 6.85 6.80 2bs8A1 GLY 75 H 0.09 0.51 0.23 -0.55 8.43 8.72 2bs8A1 GLY 75 HA2 0.04 0.13 0.79 -0.51 4.01 4.47 2bs8A1 GLY 75 HA3 0.04 0.00 0.27 -0.51 4.01 3.81 2bs8A1 LEU 76 H 0.03 0.45 0.30 -0.55 8.37 8.61 2bs8A1 LEU 76 HA 0.02 0.16 0.87 -0.75 4.35 4.65 2bs8A1 LEU 76 HB2 0.01 -0.08 0.17 -0.04 1.64 1.70 2bs8A1 LEU 76 HB3 -0.00 -0.03 0.03 -0.04 1.64 1.60 2bs8A1 LEU 76 HG 0.05 0.01 -0.30 -0.04 1.64 1.37 2bs8A1 LEU 76 HD13 0.02 -0.00 -0.12 -0.04 0.93 0.79 2bs8A1 LEU 76 HD23 0.03 0.05 -0.07 -0.04 0.89 0.86 2bs8A1 THR 77 H 0.02 0.29 0.33 -0.55 8.28 8.37 2bs8A1 THR 77 HA 0.02 0.24 0.96 -0.75 4.39 4.86 2bs8A1 THR 77 HB 0.03 -0.03 0.18 -0.04 4.32 4.47 2bs8A1 THR 77 HG23 -0.00 0.06 0.01 -0.04 1.22 1.24 2bs8A1 GLU 78 H 0.03 0.17 0.18 -0.55 8.60 8.43 2bs8A1 GLU 78 HA 0.03 0.09 0.37 -0.75 4.29 4.02 2bs8A1 GLU 78 HB2 0.05 -0.06 0.16 -0.04 2.09 2.19 2bs8A1 GLU 78 HB3 0.03 0.05 0.07 -0.04 1.99 2.10 2bs8A1 GLU 78 HG2 0.02 -0.04 0.19 -0.04 2.34 2.47 2bs8A1 GLU 78 HG3 0.02 0.03 0.09 -0.04 2.34 2.44 2bs8A1 GLU 79 H 0.08 0.01 -0.20 -0.55 8.60 7.94 2bs8A1 GLU 79 HA 0.07 -0.00 0.86 -0.75 4.29 4.47 2bs8A1 GLU 79 HB2 0.29 0.11 0.06 -0.04 2.09 2.52 2bs8A1 GLU 79 HB3 0.17 0.10 0.02 -0.04 1.99 2.23 2bs8A1 GLU 79 HG2 0.15 -0.15 0.06 -0.04 2.34 2.35 2bs8A1 GLU 79 HG3 0.43 0.00 -0.11 -0.04 2.34 2.62 2bs8A1 VAL 80 H 0.05 0.22 -0.08 -0.55 8.24 7.88 2bs8A1 VAL 80 HA -0.03 0.27 1.34 -0.75 4.13 4.96 2bs8A1 VAL 80 HB 0.02 -0.13 0.12 -0.04 2.12 2.09 2bs8A1 VAL 80 HG13 0.02 0.05 -0.05 -0.04 0.97 0.96 2bs8A1 VAL 80 HG23 0.03 -0.02 -0.17 -0.04 0.95 0.76 2bs8A1 GLY 81 H 0.01 1.00 0.35 -0.55 8.43 9.24 2bs8A1 GLY 81 HA2 0.04 0.21 0.93 -0.51 4.01 4.68 2bs8A1 GLY 81 HA3 0.02 -0.05 0.18 -0.51 4.01 3.64 2bs8A1 LEU 82 H 0.05 0.32 0.28 -0.55 8.37 8.46 2bs8A1 LEU 82 HA 0.06 0.14 0.88 -0.75 4.35 4.68 2bs8A1 LEU 82 HB2 0.14 -0.03 -0.13 -0.04 1.64 1.58 2bs8A1 LEU 82 HB3 0.12 0.00 -0.05 -0.04 1.64 1.68 2bs8A1 LEU 82 HG 0.11 -0.09 -0.83 -0.04 1.64 0.78 2bs8A1 LEU 82 HD13 0.13 -0.00 -0.20 -0.04 0.93 0.82 2bs8A1 LEU 82 HD23 0.17 -0.03 -0.09 -0.04 0.89 0.90 2bs8A1 LEU 83 H 0.11 0.64 0.35 -0.55 8.37 8.93 2bs8A1 LEU 83 HA -0.13 0.15 0.74 -0.75 4.35 4.36 2bs8A1 LEU 83 HB2 0.34 -0.03 0.18 -0.04 1.64 2.09 2bs8A1 LEU 83 HB3 -0.18 0.04 -0.02 -0.04 1.64 1.45 2bs8A1 LEU 83 HG 0.00 -0.05 -0.16 -0.04 1.64 1.39 2bs8A1 LEU 83 HD13 0.12 0.00 -0.10 -0.04 0.93 0.92 2bs8A1 LEU 83 HD23 -0.17 0.02 -0.12 -0.04 0.89 0.58 2bs8A1 ILE 84 H -0.08 0.27 0.22 -0.55 8.25 8.11 2bs8A1 ILE 84 HA 0.15 0.22 1.11 -0.75 4.18 4.90 2bs8A1 ILE 84 HB 0.18 0.03 0.08 -0.04 1.89 2.15 2bs8A1 ILE 84 HG12 0.09 0.02 -0.13 -0.04 1.49 1.42 2bs8A1 ILE 84 HG13 0.21 -0.04 -0.37 -0.04 1.21 0.97 2bs8A1 ILE 84 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.63 2bs8A1 ILE 84 HD13 -0.16 0.00 -0.10 -0.04 0.88 0.58 2bs8A1 TRP 85 H 0.21 0.54 0.35 -0.55 7.97 8.53 2bs8A1 TRP 85 HA -0.02 0.26 0.75 -0.75 4.62 4.86 2bs8A1 TRP 85 HB2 -0.40 0.11 0.06 -0.04 3.23 2.97 2bs8A1 TRP 85 HB3 0.01 -0.01 -0.14 -0.04 3.23 3.05 2bs8A1 TRP 85 HD1 0.08 -0.03 -0.49 -0.04 7.22 6.74 2bs8A1 TRP 85 HE1 0.09 0.02 -0.15 -0.04 10.20 10.12 2bs8A1 TRP 85 HE3 -0.58 0.14 -0.38 -0.04 7.59 6.72 2bs8A1 TRP 85 HZ2 0.06 -0.00 -0.11 -0.04 7.44 7.35 2bs8A1 TRP 85 HZ3 -0.06 -0.01 -0.17 -0.04 7.13 6.85 2bs8A1 TRP 85 HH2 0.01 -0.02 -0.11 -0.04 7.19 7.03 2bs8A1 MET 86 H 0.18 0.54 0.29 -0.55 8.47 8.93 2bs8A1 MET 86 HA 0.10 0.26 0.86 -0.75 4.52 4.99 2bs8A1 MET 86 HB2 0.11 0.05 -0.05 -0.04 2.15 2.23 2bs8A1 MET 86 HB3 0.16 -0.03 -0.00 -0.04 2.03 2.13 2bs8A1 MET 86 HG2 0.05 0.03 -0.04 -0.04 2.63 2.63 2bs8A1 MET 86 HG3 0.06 -0.05 -0.53 -0.04 2.56 1.99 2bs8A1 MET 86 HE3 0.16 -0.02 -0.25 -0.04 2.10 1.94 2bs8A1 GLY 87 H 0.12 0.29 0.23 -0.55 8.43 8.53 2bs8A1 GLY 87 HA2 0.18 -0.04 0.17 -0.51 4.01 3.81 2bs8A1 GLY 87 HA3 0.11 0.23 0.60 -0.51 4.01 4.44 2bs8A1 ASP 88 H -0.07 0.22 0.02 -0.55 8.40 8.03 2bs8A1 ASP 88 HA -0.10 0.20 0.37 -0.75 4.63 4.35 2bs8A1 ASP 88 HB2 -1.36 -0.02 0.07 -0.04 2.71 1.37 2bs8A1 ASP 88 HB3 -0.54 0.06 -0.03 -0.04 2.70 2.15 2bs8A1 THR 89 H -0.23 0.07 -0.12 -0.55 8.28 7.46 2bs8A1 THR 89 HA -0.20 0.09 -0.01 -0.75 4.39 3.51 2bs8A1 THR 89 HB -0.19 -0.09 0.10 -0.04 4.32 4.10 2bs8A1 THR 89 HG23 -0.15 0.00 -0.13 -0.04 1.22 0.90 2bs8A1 ASN 90 H -0.19 0.06 -0.08 -0.55 8.53 7.77 2bs8A1 ASN 90 HA -0.16 -0.01 0.31 -0.75 4.76 4.15 2bs8A1 ASN 90 HB2 -0.13 0.02 0.02 -0.04 2.88 2.74 2bs8A1 ASN 90 HB3 -0.11 -0.03 -0.03 -0.04 2.79 2.58 2bs8A1 ASN 90 HD21 -0.12 0.06 -0.00 -0.04 7.03 6.93 2bs8A1 ASN 90 HD22 -0.14 -0.08 -0.01 -0.04 7.74 7.47 2bs8A1 TYR 91 H -0.16 0.09 0.15 -0.55 8.29 7.82 2bs8A1 TYR 91 HA -0.30 0.19 0.23 -0.75 4.56 3.92 2bs8A1 TYR 91 HB2 -0.74 -0.10 0.07 -0.04 3.06 2.25 2bs8A1 TYR 91 HB3 -1.70 0.01 -0.13 -0.04 2.98 1.13 2bs8A1 TYR 91 HD2 -0.23 -0.06 -0.09 -0.04 7.15 6.73 2bs8A1 TYR 91 HE2 -0.08 0.10 -0.03 -0.04 6.85 6.80 2bs8A1 SER 92 H -0.22 0.00 -0.36 -0.55 8.46 7.34 2bs8A1 SER 92 HA -0.02 0.08 0.29 -0.75 4.49 4.09 2bs8A1 SER 92 HB2 -0.04 -0.01 -0.10 -0.04 3.95 3.76 2bs8A1 SER 92 HB3 0.03 0.04 0.03 -0.04 3.93 3.99 2bs8A1 ARG 93 H -0.09 0.67 -0.61 -0.55 8.46 7.88 2bs8A1 ARG 93 HA 0.02 0.08 0.50 -0.75 4.34 4.19 2bs8A1 ARG 93 HB2 -0.11 0.18 -0.19 -0.04 1.90 1.73 2bs8A1 ARG 93 HB3 -0.06 -0.09 0.08 -0.04 1.80 1.68 2bs8A1 ARG 93 HG2 -0.08 -0.12 -0.15 -0.04 1.67 1.28 2bs8A1 ARG 93 HG3 -0.14 -0.16 -0.08 -0.04 1.67 1.24 2bs8A1 ARG 93 HD2 -0.08 -0.04 -0.02 -0.04 3.22 3.04 2bs8A1 ARG 93 HD3 -0.02 0.09 -0.05 -0.04 3.22 3.20 2bs8A1 GLY 94 H 0.06 0.32 -0.51 -0.55 8.43 7.75 2bs8A1 GLY 94 HA2 0.17 0.03 0.11 -0.51 4.01 3.80 2bs8A1 GLY 94 HA3 0.31 -0.03 0.12 -0.51 4.01 3.91 2bs8A1 THR 95 H 0.25 0.43 0.29 -0.55 8.28 8.70 2bs8A1 THR 95 HA 0.17 0.05 0.93 -0.75 4.39 4.79 2bs8A1 THR 95 HB 0.12 0.05 0.40 -0.04 4.32 4.85 2bs8A1 THR 95 HG23 0.06 0.07 0.08 -0.04 1.22 1.39 2bs8A1 ALA 96 H -0.05 0.08 0.12 -0.55 8.40 8.00 2bs8A1 ALA 96 HA -1.00 0.14 0.45 -0.75 4.34 3.18 2bs8A1 ALA 96 HB3 -0.40 -0.02 0.09 -0.04 1.41 1.04 2bs8A1 MET 97 H -0.30 0.18 0.34 -0.55 8.47 8.14 2bs8A1 MET 97 HA -0.02 0.22 1.03 -0.75 4.52 4.99 2bs8A1 MET 97 HB2 0.14 -0.03 0.08 -0.04 2.15 2.30 2bs8A1 MET 97 HB3 0.09 -0.02 -0.07 -0.04 2.03 1.99 2bs8A1 MET 97 HG2 -0.04 0.07 -0.34 -0.04 2.63 2.28 2bs8A1 MET 97 HG3 -0.02 -0.12 -0.24 -0.04 2.56 2.14 2bs8A1 MET 97 HE3 0.03 -0.04 -0.18 -0.04 2.10 1.86 2bs8A1 SER 98 H 0.04 0.27 0.14 -0.55 8.46 8.35 2bs8A1 SER 98 HA -0.03 0.07 0.99 -0.75 4.49 4.76 2bs8A1 SER 98 HB2 -0.02 0.02 0.11 -0.04 3.95 4.02 2bs8A1 SER 98 HB3 -0.04 -0.01 -0.03 -0.04 3.93 3.81 2bs8A1 GLY 99 H 0.08 0.15 0.16 -0.55 8.43 8.27 2bs8A1 GLY 99 HA2 0.06 0.02 0.35 -0.51 4.01 3.93 2bs8A1 GLY 99 HA3 0.04 0.09 0.80 -0.51 4.01 4.43 2bs8A1 ASN 100 H 0.01 0.05 0.17 -0.55 8.53 8.21 2bs8A1 ASN 100 HA -0.09 0.37 0.85 -0.75 4.76 5.14 2bs8A1 ASN 100 HB2 -0.02 -0.12 0.06 -0.04 2.88 2.75 2bs8A1 ASN 100 HB3 -0.08 0.01 0.24 -0.04 2.79 2.91 2bs8A1 ASN 100 HD21 -0.02 0.38 -0.60 -0.04 7.03 6.75 2bs8A1 ASN 100 HD22 -0.08 -0.14 0.15 -0.04 7.74 7.63 2bs8A1 SER 101 H -0.02 0.11 0.10 -0.55 8.46 8.10 2bs8A1 SER 101 HA -0.09 0.20 0.96 -0.75 4.49 4.80 2bs8A1 SER 101 HB2 0.03 0.00 0.09 -0.04 3.95 4.02 2bs8A1 SER 101 HB3 0.07 0.06 0.09 -0.04 3.93 4.10 2bs8A1 TRP 102 H 0.17 0.07 0.13 -0.55 7.97 7.78 2bs8A1 TRP 102 HA 0.02 0.24 0.47 -0.75 4.62 4.60 2bs8A1 TRP 102 HB2 0.01 -0.05 0.13 -0.04 3.23 3.27 2bs8A1 TRP 102 HB3 0.01 0.01 -0.07 -0.04 3.23 3.13 2bs8A1 TRP 102 HD1 0.00 -0.02 0.02 -0.04 7.22 7.18 2bs8A1 TRP 102 HE1 0.00 -0.01 -0.06 -0.04 10.20 10.09 2bs8A1 TRP 102 HE3 0.04 0.04 -0.30 -0.04 7.59 7.33 2bs8A1 TRP 102 HZ2 0.01 -0.01 -0.15 -0.04 7.44 7.25 2bs8A1 TRP 102 HZ3 0.08 0.11 -0.49 -0.04 7.13 6.79 2bs8A1 TRP 102 HH2 0.04 -0.01 -0.41 -0.04 7.19 6.77 2bs8A1 GLU 103 H 0.25 0.64 0.46 -0.55 8.60 9.40 2bs8A1 GLU 103 HA 0.12 0.11 0.91 -0.75 4.29 4.68 2bs8A1 GLU 103 HB2 0.09 0.01 0.08 -0.04 2.09 2.22 2bs8A1 GLU 103 HB3 0.07 0.01 0.12 -0.04 1.99 2.16 2bs8A1 GLU 103 HG2 0.05 0.28 -0.16 -0.04 2.34 2.47 2bs8A1 GLU 103 HG3 0.04 -0.04 0.04 -0.04 2.34 2.34 2bs8A1 ASN 104 H 0.07 0.12 0.17 -0.55 8.53 8.35 2bs8A1 ASN 104 HA 0.08 0.07 0.57 -0.75 4.76 4.73 2bs8A1 ASN 104 HB2 0.02 -0.01 0.14 -0.04 2.88 2.99 2bs8A1 ASN 104 HB3 0.03 0.02 0.09 -0.04 2.79 2.89 2bs8A1 ASN 104 HD21 -0.12 0.04 -0.03 -0.04 7.03 6.88 2bs8A1 ASN 104 HD22 -0.05 -0.01 0.00 -0.04 7.74 7.64 2bs8A1 VAL 105 H 0.15 0.83 0.52 -0.55 8.24 9.19 2bs8A1 VAL 105 HA 0.14 0.25 0.96 -0.75 4.13 4.72 2bs8A1 VAL 105 HB 0.17 0.14 -0.29 -0.04 2.12 2.10 2bs8A1 VAL 105 HG13 0.18 0.02 -0.18 -0.04 0.97 0.95 2bs8A1 VAL 105 HG23 0.25 0.04 -0.44 -0.04 0.95 0.75 2bs8A1 PHE 106 H 0.17 0.24 0.23 -0.55 8.34 8.43 2bs8A1 PHE 106 HA 0.06 0.16 0.65 -0.75 4.62 4.74 2bs8A1 PHE 106 HB2 0.09 0.04 0.03 -0.04 3.15 3.27 2bs8A1 PHE 106 HB3 0.11 -0.04 0.03 -0.04 3.06 3.11 2bs8A1 PHE 106 HD2 0.12 0.07 0.00 -0.04 7.28 7.43 2bs8A1 PHE 106 HE2 0.21 0.09 -0.01 -0.04 7.38 7.63 2bs8A1 PHE 106 HZ 0.06 0.06 -0.17 -0.04 7.32 7.23 2bs8A1 SER 107 H 0.12 0.22 0.15 -0.55 8.46 8.41 2bs8A1 SER 107 HA -0.20 0.04 0.40 -0.75 4.49 3.98 2bs8A1 SER 107 HB2 -0.05 0.06 0.10 -0.04 3.95 4.01 2bs8A1 SER 107 HB3 -0.11 0.02 0.11 -0.04 3.93 3.91 2bs8A1 GLY 108 H -2.59 -0.11 -0.36 -0.55 8.43 4.83 2bs8A1 GLY 108 HA2 -1.26 0.00 0.46 -0.51 4.01 2.71 2bs8A1 GLY 108 HA3 -0.36 0.16 0.59 -0.51 4.01 3.88 2bs8A1 TRP 109 H 0.36 0.56 0.39 -0.55 7.97 8.73 2bs8A1 TRP 109 HA 0.11 0.13 0.54 -0.75 4.62 4.65 2bs8A1 TRP 109 HB2 0.14 -0.04 0.09 -0.04 3.23 3.37 2bs8A1 TRP 109 HB3 0.24 0.06 -0.17 -0.04 3.23 3.32 2bs8A1 TRP 109 HD1 0.39 0.01 0.04 -0.04 7.22 7.62 2bs8A1 TRP 109 HE1 0.25 -0.02 -0.00 -0.04 10.20 10.39 2bs8A1 TRP 109 HE3 0.11 0.05 -0.19 -0.04 7.59 7.51 2bs8A1 TRP 109 HZ2 0.12 0.15 0.00 -0.04 7.44 7.66 2bs8A1 TRP 109 HZ3 0.12 -0.03 -0.05 -0.04 7.13 7.14 2bs8A1 TRP 109 HH2 0.11 -0.04 0.02 -0.04 7.19 7.24 2bs8A1 CYS 110 H 0.20 0.18 0.07 -0.55 8.50 8.40 2bs8A1 CYS 110 HA -0.45 0.26 1.00 -0.75 4.58 4.64 2bs8A1 CYS 110 HB2 -0.05 -0.09 0.17 -0.04 2.97 2.95 2bs8A1 CYS 110 HB3 -0.20 0.19 -0.01 -0.04 2.97 2.90 2bs8A1 VAL 111 H -1.00 0.34 0.03 -0.55 8.24 7.07 2bs8A1 VAL 111 HA -0.41 -0.04 0.32 -0.75 4.13 3.25 2bs8A1 VAL 111 HB -0.93 -0.02 0.03 -0.04 2.12 1.16 2bs8A1 VAL 111 HG13 -0.28 0.12 -0.24 -0.04 0.97 0.53 2bs8A1 VAL 111 HG23 -0.06 0.01 0.03 -0.04 0.95 0.89 2bs8A1 GLY 112 H -0.27 0.05 0.12 -0.55 8.43 7.79 2bs8A1 GLY 112 HA2 -0.35 0.27 0.68 -0.51 4.01 4.10 2bs8A1 GLY 112 HA3 -1.20 0.01 0.39 -0.51 4.01 2.70 2bs8A1 ASN 113 H -0.56 0.20 0.12 -0.55 8.53 7.74 2bs8A1 ASN 113 HA -0.20 0.04 0.61 -0.75 4.76 4.45 2bs8A1 ASN 113 HB2 -0.07 0.02 0.15 -0.04 2.88 2.94 2bs8A1 ASN 113 HB3 0.06 0.01 0.20 -0.04 2.79 3.01 2bs8A1 ASN 113 HD21 -0.01 0.03 0.04 -0.04 7.03 7.05 2bs8A1 ASN 113 HD22 -0.06 -0.03 0.08 -0.04 7.74 7.69 2bs8A1 TYR 114 H -0.63 0.48 -0.72 -0.55 8.29 6.86 2bs8A1 TYR 114 HA 0.02 0.18 0.71 -0.75 4.56 4.71 2bs8A1 TYR 114 HB2 0.05 0.08 -0.04 -0.04 3.06 3.11 2bs8A1 TYR 114 HB3 0.03 0.07 0.03 -0.04 2.98 3.08 2bs8A1 TYR 114 HD2 0.06 0.15 -0.31 -0.04 7.15 7.01 2bs8A1 TYR 114 HE2 0.08 0.06 0.01 -0.04 6.85 6.95 2bs8A1 LEU 115 H 0.16 0.13 0.15 -0.55 8.37 8.26 2bs8A1 LEU 115 HA 0.05 0.35 1.10 -0.75 4.35 5.10 2bs8A1 LEU 115 HB2 0.07 -0.07 0.18 -0.04 1.64 1.78 2bs8A1 LEU 115 HB3 0.05 0.08 -0.01 -0.04 1.64 1.72 2bs8A1 LEU 115 HG 0.03 0.00 -0.05 -0.04 1.64 1.58 2bs8A1 LEU 115 HD13 0.01 0.03 -0.20 -0.04 0.93 0.73 2bs8A1 LEU 115 HD23 0.04 -0.04 -0.05 -0.04 0.89 0.80 2bs8A1 SER 116 H 0.08 0.69 0.37 -0.55 8.46 9.05 2bs8A1 SER 116 HA 0.17 0.15 0.84 -0.75 4.49 4.89 2bs8A1 SER 116 HB2 0.35 -0.06 -0.06 -0.04 3.95 4.15 2bs8A1 SER 116 HB3 0.29 0.04 0.08 -0.04 3.93 4.30 2bs8A1 THR 117 H 0.27 0.26 0.28 -0.55 8.28 8.54 2bs8A1 THR 117 HA 0.15 0.21 0.96 -0.75 4.39 4.96 2bs8A1 THR 117 HB 0.07 -0.05 0.10 -0.04 4.32 4.40 2bs8A1 THR 117 HG23 0.06 -0.00 -0.27 -0.04 1.22 0.96 2bs8A1 GLN 118 H 0.26 0.69 0.44 -0.55 8.47 9.32 2bs8A1 GLN 118 HA 0.41 0.12 0.99 -0.75 4.36 5.13 2bs8A1 GLN 118 HB2 0.49 0.02 -0.04 -0.04 2.15 2.58 2bs8A1 GLN 118 HB3 0.50 0.00 0.09 -0.04 2.02 2.57 2bs8A1 GLN 118 HG2 0.39 0.00 -0.11 -0.04 2.40 2.64 2bs8A1 GLN 118 HG3 0.72 0.03 -0.35 -0.04 2.39 2.75 2bs8A1 GLN 118 HE21 0.29 -0.17 0.01 -0.04 6.97 7.06 2bs8A1 GLN 118 HE22 0.40 0.69 0.11 -0.04 7.69 8.85 2bs8A1 GLY 119 H 0.20 0.10 0.14 -0.55 8.43 8.33 2bs8A1 GLY 119 HA2 0.11 0.18 0.88 -0.51 4.01 4.67 2bs8A1 GLY 119 HA3 0.04 -0.05 0.32 -0.51 4.01 3.81 2bs8A1 LEU 120 H 0.00 0.43 0.13 -0.55 8.37 8.39 2bs8A1 LEU 120 HA 0.08 0.20 0.56 -0.75 4.35 4.44 2bs8A1 LEU 120 HB2 0.28 0.04 -0.03 -0.04 1.64 1.90 2bs8A1 LEU 120 HB3 0.38 0.07 -0.25 -0.04 1.64 1.80 2bs8A1 LEU 120 HG 0.14 -0.05 -0.06 -0.04 1.64 1.63 2bs8A1 LEU 120 HD13 0.51 0.00 -0.34 -0.04 0.93 1.07 2bs8A1 LEU 120 HD23 0.22 0.00 -0.20 -0.04 0.89 0.87 2bs8A1 SER 121 H 0.00 0.51 0.11 -0.55 8.46 8.53 2bs8A1 SER 121 HA -0.27 0.20 0.79 -0.75 4.49 4.46 2bs8A1 SER 121 HB2 -0.88 -0.06 0.03 -0.04 3.95 2.99 2bs8A1 SER 121 HB3 -0.45 -0.03 -0.24 -0.04 3.93 3.17 2bs8A1 VAL 122 H -0.16 0.61 0.39 -0.55 8.24 8.53 2bs8A1 VAL 122 HA 0.01 0.35 1.01 -0.75 4.13 4.75 2bs8A1 VAL 122 HB -0.27 -0.13 0.04 -0.04 2.12 1.71 2bs8A1 VAL 122 HG13 -0.03 0.08 -0.03 -0.04 0.97 0.95 2bs8A1 VAL 122 HG23 -0.71 -0.01 -0.15 -0.04 0.95 0.03 2bs8A1 HIS 123 H 0.18 0.55 0.29 -0.55 8.41 8.89 2bs8A1 HIS 123 HA 0.15 0.18 0.80 -0.75 4.63 5.01 2bs8A1 HIS 123 HB2 0.17 0.02 0.02 -0.04 3.26 3.43 2bs8A1 HIS 123 HB3 0.25 -0.05 -0.24 -0.04 3.20 3.12 2bs8A1 HIS 123 HD2 -0.39 0.02 -0.18 -0.04 6.97 6.37 2bs8A1 HIS 123 HE1 -0.48 -0.03 -0.32 -0.04 7.75 6.87 2bs8A1 VAL 124 H 0.28 0.76 0.36 -0.55 8.24 9.09 2bs8A1 VAL 124 HA 0.19 0.29 1.10 -0.75 4.13 4.96 2bs8A1 VAL 124 HB 0.13 -0.03 -0.04 -0.04 2.12 2.14 2bs8A1 VAL 124 HG13 0.11 -0.04 -0.20 -0.04 0.97 0.79 2bs8A1 VAL 124 HG23 0.08 0.02 -0.16 -0.04 0.95 0.85 2bs8A1 ARG 125 H 0.22 0.52 0.30 -0.55 8.46 8.95 2bs8A1 ARG 125 HA 0.03 0.17 0.89 -0.75 4.34 4.67 2bs8A1 ARG 125 HB2 0.38 0.02 -0.07 -0.04 1.90 2.19 2bs8A1 ARG 125 HB3 0.24 -0.15 0.13 -0.04 1.80 1.97 2bs8A1 ARG 125 HG2 0.00 0.08 -0.06 -0.04 1.67 1.65 2bs8A1 ARG 125 HG3 -0.02 -0.13 0.15 -0.04 1.67 1.63 2bs8A1 ARG 125 HD2 0.11 -0.08 -0.09 -0.04 3.22 3.12 2bs8A1 ARG 125 HD3 -0.05 0.02 -0.00 -0.04 3.22 3.15 2bs8A1 PRO 126 HA 0.07 0.23 0.80 -0.51 4.44 5.03 2bs8A1 PRO 126 HB2 -0.03 0.00 -0.04 -0.04 2.28 2.18 2bs8A1 PRO 126 HB3 0.10 0.07 0.01 -0.04 2.02 2.16 2bs8A1 PRO 126 HG2 -0.17 -0.10 0.12 -0.04 2.03 1.84 2bs8A1 PRO 126 HG3 -0.37 0.05 -0.01 -0.04 2.03 1.66 2bs8A1 PRO 126 HD2 -0.15 0.07 0.20 -0.04 3.68 3.76 2bs8A1 PRO 126 HD3 -0.19 0.18 -0.04 -0.04 3.65 3.56 2bs8A1 VAL 127 H 0.04 0.92 0.33 -0.55 8.24 8.98 2bs8A1 VAL 127 HA -0.02 0.24 0.92 -0.75 4.13 4.51 2bs8A1 VAL 127 HB 0.00 -0.21 -0.37 -0.04 2.12 1.50 2bs8A1 VAL 127 HG13 -0.02 0.03 -0.30 -0.04 0.97 0.63 2bs8A1 VAL 127 HG23 -0.01 0.01 -0.24 -0.04 0.95 0.67 2bs8A1 ILE 128 H 0.02 0.69 0.36 -0.55 8.25 8.77 2bs8A1 ILE 128 HA -0.15 0.17 0.96 -0.75 4.18 4.41 2bs8A1 ILE 128 HB 0.08 -0.17 0.20 -0.04 1.89 1.96 2bs8A1 ILE 128 HG12 0.15 -0.00 -0.14 -0.04 1.49 1.46 2bs8A1 ILE 128 HG13 0.14 -0.04 -0.09 -0.04 1.21 1.17 2bs8A1 ILE 128 HG23 -0.21 0.06 -0.13 -0.04 0.93 0.60 2bs8A1 ILE 128 HD13 -0.60 0.01 -0.15 -0.04 0.88 0.10 2bs8A1 LEU 129 H -0.03 1.16 0.24 -0.55 8.37 9.20 2bs8A1 LEU 129 HA 0.01 0.06 0.60 -0.75 4.35 4.27 2bs8A1 LEU 129 HB2 0.03 -0.11 0.35 -0.04 1.64 1.87 2bs8A1 LEU 129 HB3 0.02 0.01 0.07 -0.04 1.64 1.69 2bs8A1 LEU 129 HG 0.01 -0.07 -1.16 -0.04 1.64 0.38 2bs8A1 LEU 129 HD13 0.02 0.11 -0.24 -0.04 0.93 0.78 2bs8A1 LEU 129 HD23 -0.00 -0.05 -0.52 -0.04 0.89 0.28 2bs8A1 LYS 130 H 0.04 0.20 0.19 -0.55 8.42 8.30 2bs8A1 LYS 130 HA 0.05 0.00 0.39 -0.75 4.32 4.01 2bs8A1 LYS 130 HB2 0.07 -0.06 -0.04 -0.04 1.87 1.80 2bs8A1 LYS 130 HB3 0.05 0.00 0.05 -0.04 1.79 1.85 2bs8A1 LYS 130 HG2 0.03 -0.02 0.06 -0.04 1.46 1.49 2bs8A1 LYS 130 HG3 0.03 0.03 0.12 -0.04 1.46 1.60 2bs8A1 LYS 130 HD2 0.02 0.00 0.04 -0.04 1.69 1.71 2bs8A1 LYS 130 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.59 2bs8A1 LYS 130 HE2 0.04 0.03 -0.03 -0.04 2.99 2.98 2bs8A1 LYS 130 HE3 0.03 -0.00 0.01 -0.04 2.99 2.98 2bs8A1 ARG 131 H 0.06 0.03 0.16 -0.55 8.46 8.16 2bs8A1 ARG 131 HA 0.12 0.09 0.37 -0.75 4.34 4.16 2bs8A1 ARG 131 HB2 0.05 -0.04 0.10 -0.04 1.90 1.96 2bs8A1 ARG 131 HB3 0.05 0.05 0.19 -0.04 1.80 2.05 2bs8A1 ARG 131 HG2 0.05 -0.01 0.13 -0.04 1.67 1.79 2bs8A1 ARG 131 HG3 0.04 0.00 0.09 -0.04 1.67 1.76 2bs8A1 ARG 131 HD2 0.06 -0.04 0.12 -0.04 3.22 3.32 2bs8A1 ARG 131 HD3 0.07 0.04 0.06 -0.04 3.22 3.35 2bs8A1 ASN 132 H 0.09 0.21 0.22 -0.55 8.53 8.50 2bs8A1 ASN 132 HA 0.02 0.18 0.66 -0.75 4.76 4.87 2bs8A1 ASN 132 HB2 0.06 0.21 -0.16 -0.04 2.88 2.95 2bs8A1 ASN 132 HB3 -0.05 -0.12 0.08 -0.04 2.79 2.65 2bs8A1 ASN 132 HD21 -0.09 0.14 0.09 -0.04 7.03 7.12 2bs8A1 ASN 132 HD22 -0.04 0.22 0.22 -0.04 7.74 8.10 2bs8A1 SER 133 H -0.06 0.13 0.16 -0.55 8.46 8.15 2bs8A1 SER 133 HA -0.01 0.19 0.69 -0.75 4.49 4.61 2bs8A1 SER 134 H -0.08 -0.33 0.23 -0.55 8.46 7.74 2bs8A1 SER 134 HA -0.03 0.21 0.63 -0.75 4.49 4.54 2bs8A1 SER 134 HB2 -0.06 0.06 0.12 -0.04 3.95 4.04 2bs8A1 SER 134 HB3 -0.06 0.05 -0.11 -0.04 3.93 3.77 2bs8A1 ALA 135 H -0.09 -0.32 0.16 -0.55 8.40 7.60 2bs8A1 ALA 135 HA 0.04 -0.01 0.30 -0.75 4.34 3.91 2bs8A1 ALA 135 HB3 0.05 0.09 0.09 -0.04 1.41 1.60 2bs8A1 GLN 136 H -0.37 -0.06 -0.14 -0.55 8.47 7.35 2bs8A1 GLN 136 HA 0.01 0.42 0.93 -0.75 4.36 4.96 2bs8A1 GLN 136 HB2 -0.04 0.14 -0.24 -0.04 2.15 1.97 2bs8A1 GLN 136 HB3 -0.10 -0.13 -0.05 -0.04 2.02 1.70 2bs8A1 GLN 136 HG2 -0.01 -0.07 -0.20 -0.04 2.40 2.08 2bs8A1 GLN 136 HG3 0.03 0.16 0.10 -0.04 2.39 2.64 2bs8A1 GLN 136 HE21 -0.00 -0.03 -0.06 -0.04 6.97 6.84 2bs8A1 GLN 136 HE22 0.01 0.01 -0.08 -0.04 7.69 7.59 2bs8A1 TYR 137 H 0.21 0.60 0.29 -0.55 8.29 8.84 2bs8A1 TYR 137 HA 0.01 0.12 1.00 -0.75 4.56 4.94 2bs8A1 TYR 137 HB2 0.05 -0.08 0.05 -0.04 3.06 3.04 2bs8A1 TYR 137 HB3 0.02 0.04 0.01 -0.04 2.98 3.01 2bs8A1 TYR 137 HD2 0.07 0.03 -0.16 -0.04 7.15 7.05 2bs8A1 TYR 137 HE2 0.09 0.14 -0.21 -0.04 6.85 6.83 2bs8A1 SER 138 H 0.04 0.14 0.21 -0.55 8.46 8.30 2bs8A1 SER 138 HA -0.03 0.21 0.92 -0.75 4.49 4.84 2bs8A1 SER 138 HB2 -0.04 0.02 0.04 -0.04 3.95 3.93 2bs8A1 SER 138 HB3 -0.02 0.01 0.02 -0.04 3.93 3.90 2bs8A1 VAL 139 H -0.19 0.47 0.28 -0.55 8.24 8.26 2bs8A1 VAL 139 HA -0.21 0.09 0.88 -0.75 4.13 4.13 2bs8A1 VAL 139 HB -1.31 -0.04 0.08 -0.04 2.12 0.81 2bs8A1 VAL 139 HG13 -0.55 0.02 -0.25 -0.04 0.97 0.15 2bs8A1 VAL 139 HG23 -0.66 -0.02 -0.37 -0.04 0.95 -0.14 2bs8A1 GLN 140 H -0.09 0.12 0.05 -0.55 8.47 8.01 2bs8A1 GLN 140 HA -0.06 0.04 0.64 -0.75 4.36 4.24 2bs8A1 GLN 140 HB2 -0.03 -0.01 0.09 -0.04 2.15 2.17 2bs8A1 GLN 140 HB3 -0.04 -0.05 0.07 -0.04 2.02 1.96 2bs8A1 GLN 140 HG2 -0.02 0.14 -0.63 -0.04 2.40 1.84 2bs8A1 GLN 140 HG3 -0.02 0.01 -0.08 -0.04 2.39 2.26 2bs8A1 GLN 140 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 2bs8A1 GLN 140 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.63 2bs8A1 LYS 141 H -0.01 0.03 0.18 -0.55 8.42 8.07 2bs8A1 LYS 141 HA 0.02 0.43 0.44 -0.75 4.32 4.46 2bs8A1 LYS 141 HB2 0.02 -0.06 0.20 -0.04 1.87 1.99 2bs8A1 LYS 141 HB3 0.01 -0.07 0.14 -0.04 1.79 1.83 2bs8A1 LYS 141 HG2 0.02 -0.07 -0.24 -0.04 1.46 1.14 2bs8A1 LYS 141 HG3 0.04 0.26 -0.12 -0.04 1.46 1.60 2bs8A1 LYS 141 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 2bs8A1 LYS 141 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.58 2bs8A1 LYS 141 HE2 0.03 -0.04 -0.16 -0.04 2.99 2.78 2bs8A1 LYS 141 HE3 0.05 0.05 -0.20 -0.04 2.99 2.85 2bs8A1 THR 142 H 0.03 0.41 0.31 -0.55 8.28 8.48 2bs8A1 THR 142 HA 0.01 0.10 0.89 -0.75 4.39 4.63 2bs8A1 THR 142 HB 0.01 0.00 0.03 -0.04 4.32 4.32 2bs8A1 THR 142 HG23 0.00 0.02 0.09 -0.04 1.22 1.30 2bs8A1 SER 143 H 0.00 0.11 0.17 -0.55 8.46 8.20 2bs8A1 SER 143 HA 0.02 0.07 0.61 -0.75 4.49 4.43 2bs8A1 SER 143 HB2 -0.01 0.02 0.06 -0.04 3.95 3.97 2bs8A1 SER 143 HB3 -0.01 0.02 0.08 -0.04 3.93 3.97 2bs8A1 ILE 144 H 0.03 0.37 0.25 -0.55 8.25 8.35 2bs8A1 ILE 144 HA -0.03 0.20 0.96 -0.75 4.18 4.56 2bs8A1 ILE 144 HB 0.09 -0.06 0.02 -0.04 1.89 1.90 2bs8A1 ILE 144 HG12 0.04 0.07 -0.10 -0.04 1.49 1.45 2bs8A1 ILE 144 HG13 0.06 -0.00 -0.32 -0.04 1.21 0.91 2bs8A1 ILE 144 HG23 -0.03 0.01 -0.17 -0.04 0.93 0.70 2bs8A1 ILE 144 HD13 0.09 -0.00 -0.19 -0.04 0.88 0.73 2bs8A1 GLY 145 H 0.08 0.24 0.27 -0.55 8.43 8.48 2bs8A1 GLY 145 HA2 -0.11 0.09 0.64 -0.51 4.01 4.13 2bs8A1 GLY 145 HA3 -0.08 0.18 0.58 -0.51 4.01 4.18 2bs8A1 SER 146 H -0.15 0.59 0.37 -0.55 8.46 8.72 2bs8A1 SER 146 HA -0.07 0.10 1.00 -0.75 4.49 4.76 2bs8A1 SER 146 HB2 0.04 -0.05 -0.02 -0.04 3.95 3.88 2bs8A1 SER 146 HB3 0.10 0.36 0.24 -0.04 3.93 4.59 2bs8A1 ILE 147 H 0.16 0.56 0.35 -0.55 8.25 8.77 2bs8A1 ILE 147 HA 0.53 0.36 1.13 -0.75 4.18 5.46 2bs8A1 ILE 147 HB 0.49 -0.07 0.04 -0.04 1.89 2.31 2bs8A1 ILE 147 HG12 0.63 -0.07 -0.39 -0.04 1.49 1.62 2bs8A1 ILE 147 HG13 0.59 -0.04 -0.13 -0.04 1.21 1.58 2bs8A1 ILE 147 HG23 0.46 0.02 -0.17 -0.04 0.93 1.20 2bs8A1 ILE 147 HD13 0.31 0.01 -0.08 -0.04 0.88 1.08 2bs8A1 ARG 148 H 0.34 0.54 0.27 -0.55 8.46 9.06 2bs8A1 ARG 148 HA 0.21 0.34 1.23 -0.75 4.34 5.37 2bs8A1 ARG 148 HB2 -0.23 0.06 -0.08 -0.04 1.90 1.60 2bs8A1 ARG 148 HB3 -0.23 -0.08 -0.18 -0.04 1.80 1.26 2bs8A1 ARG 148 HG2 -0.79 -0.10 -0.01 -0.04 1.67 0.73 2bs8A1 ARG 148 HG3 -0.43 0.09 -0.21 -0.04 1.67 1.08 2bs8A1 ARG 148 HD2 -0.74 0.04 -0.10 -0.04 3.22 2.38 2bs8A1 ARG 148 HD3 -2.14 -0.03 -0.13 -0.04 3.22 0.89 2bs8A1 MET 149 H -0.28 0.56 0.29 -0.55 8.47 8.49 2bs8A1 MET 149 HA -0.42 0.10 0.50 -0.75 4.52 3.95 2bs8A1 MET 149 HB2 -0.89 -0.04 0.03 -0.04 2.15 1.21 2bs8A1 MET 149 HB3 -2.37 0.01 0.11 -0.04 2.03 -0.27 2bs8A1 MET 149 HG2 -0.41 0.01 0.17 -0.04 2.63 2.36 2bs8A1 MET 149 HG3 -0.34 -0.01 -0.29 -0.04 2.56 1.87 2bs8A1 MET 149 HE3 -0.01 0.01 -0.08 -0.04 2.10 1.98 2bs8A1 ARG 150 H -0.14 0.42 0.15 -0.55 8.46 8.34 2bs8A1 ARG 150 HA -0.14 0.25 0.81 -0.75 4.34 4.50 2bs8A1 ARG 150 HB2 -0.11 0.05 -0.22 -0.04 1.90 1.58 2bs8A1 ARG 150 HB3 -0.08 -0.20 -0.03 -0.04 1.80 1.45 2bs8A1 ARG 150 HG2 -0.08 -0.02 -0.21 -0.04 1.67 1.32 2bs8A1 ARG 150 HG3 -0.11 0.07 -0.10 -0.04 1.67 1.49 2bs8A1 ARG 150 HD2 -0.11 0.01 -0.09 -0.04 3.22 2.99 2bs8A1 ARG 150 HD3 -0.09 -0.01 -0.15 -0.04 3.22 2.93 2bs8A1 PRO 151 HA -0.06 0.24 0.72 -0.51 4.44 4.83 2bs8A1 PRO 151 HB2 -0.21 0.12 -0.40 -0.04 2.28 1.75 2bs8A1 PRO 151 HB3 -0.03 0.02 -0.16 -0.04 2.02 1.81 2bs8A1 PRO 151 HG2 -0.09 0.04 0.11 -0.04 2.03 2.05 2bs8A1 PRO 151 HG3 -0.07 -0.07 -0.05 -0.04 2.03 1.80 2bs8A1 PRO 151 HD2 -0.13 0.15 0.13 -0.04 3.68 3.79 2bs8A1 PRO 151 HD3 -0.14 0.11 -0.24 -0.04 3.65 3.33 2bs8A1 TYR 152 H -0.13 0.38 0.20 -0.55 8.29 8.19 2bs8A1 TYR 152 HA -0.14 0.20 0.88 -0.75 4.56 4.74 2bs8A1 TYR 152 HB2 -0.10 -0.16 0.16 -0.04 3.06 2.91 2bs8A1 TYR 152 HB3 -0.12 0.07 -0.17 -0.04 2.98 2.72 2bs8A1 TYR 152 HD2 -0.11 0.02 -0.04 -0.04 7.15 6.98 2bs8A1 TYR 152 HE2 -0.10 -0.03 -0.24 -0.04 6.85 6.45 2bs8A1 ASN 153 H 0.12 0.15 0.15 -0.55 8.53 8.41 2bs8A1 ASN 153 HA -0.05 0.02 0.34 -0.75 4.76 4.32 2bs8A1 ASN 153 HB2 -0.67 -0.01 -0.29 -0.04 2.88 1.87 2bs8A1 ASN 153 HB3 -0.29 0.08 0.29 -0.04 2.79 2.83 2bs8A1 ASN 153 HD21 -0.04 -0.02 0.02 -0.04 7.03 6.95 2bs8A1 ASN 153 HD22 -0.13 0.05 0.06 -0.04 7.74 7.68 2bs8A1 GLY 154 H -0.10 0.04 -0.24 -0.55 8.43 7.58 2bs8A1 GLY 154 HA2 -0.11 -0.03 0.24 -0.51 4.01 3.60 2bs8A1 GLY 154 HA3 -0.13 0.11 0.54 -0.51 4.01 4.02 2bs8A1 SER 155 H -0.30 0.50 -0.55 -0.55 8.46 7.56 2bs8A1 SER 155 HA -0.40 0.08 0.53 -0.75 4.49 3.94 2bs8A1 SER 155 HB2 -0.54 0.18 0.18 -0.04 3.95 3.73 2bs8A1 SER 155 HB3 -1.05 -0.03 -0.00 -0.04 3.93 2.80 2bs8A1 SER 156 H -0.35 0.20 0.15 -0.55 8.46 7.91 2bs8A1 SER 156 HA -0.12 0.18 0.95 -0.75 4.49 4.74 2bs8A1 SER 156 HB2 -0.09 0.08 -0.10 -0.04 3.95 3.80 2bs8A1 SER 156 HB3 -0.07 0.03 0.05 -0.04 3.93 3.89 2bs8A1 ALA 157 H -0.03 0.11 0.15 -0.55 8.40 8.08 2bs8A1 ALA 157 HA 0.12 0.15 0.66 -0.75 4.34 4.52 2bs8A1 ALA 157 HB3 -0.03 0.04 0.00 -0.04 1.41 1.38 2bs8A1 GLY 158 H -0.01 0.04 0.10 -0.55 8.43 8.02 2bs8A1 GLY 158 HA2 -0.00 0.04 0.30 -0.51 4.01 3.84 2bs8A1 GLY 158 HA3 0.02 0.06 0.57 -0.51 4.01 4.15 2bs8A1 SER 159 H 0.02 0.14 0.21 -0.55 8.46 8.28 2bs8A1 SER 159 HA 0.00 0.17 0.67 -0.75 4.49 4.58 2bs8A1 SER 159 HB2 0.01 0.00 0.09 -0.04 3.95 4.01 2bs8A1 SER 159 HB3 0.01 -0.01 0.03 -0.04 3.93 3.92 2bs8A1 VAL 160 H 0.04 0.14 -0.03 -0.55 8.24 7.84 2bs8A1 VAL 160 HA 0.07 -0.05 0.46 -0.75 4.13 3.86 2bs8A1 VAL 160 HB 0.07 0.34 0.13 -0.04 2.12 2.63 2bs8A1 VAL 160 HG13 0.19 -0.00 -0.17 -0.04 0.97 0.95 2bs8A1 VAL 160 HG23 0.08 -0.03 0.07 -0.04 0.95 1.03 2bs8A1 GLN 161 H 0.03 0.04 0.19 -0.55 8.47 8.19 2bs8A1 GLN 161 HA -0.07 0.01 0.38 -0.75 4.36 3.93 2bs8A1 GLN 161 HB2 -0.23 0.01 0.18 -0.04 2.15 2.06 2bs8A1 GLN 161 HB3 -0.65 -0.04 0.07 -0.04 2.02 1.36 2bs8A1 GLN 161 HG2 -0.39 0.00 -0.05 -0.04 2.40 1.92 2bs8A1 GLN 161 HG3 -0.25 -0.01 0.10 -0.04 2.39 2.19 2bs8A1 GLN 161 HE21 -0.22 -0.04 -0.01 -0.04 6.97 6.65 2bs8A1 GLN 161 HE22 -0.26 0.00 0.03 -0.04 7.69 7.42 2bs8A1 THR 162 H -0.01 0.04 0.20 -0.55 8.28 7.96 2bs8A1 THR 162 HA 0.14 0.28 1.15 -0.75 4.39 5.21 2bs8A1 THR 162 HB -0.12 0.05 0.13 -0.04 4.32 4.34 2bs8A1 THR 162 HG23 -0.05 0.02 -0.09 -0.04 1.22 1.05 2bs8A1 THR 163 H 0.02 0.05 0.15 -0.55 8.28 7.95 2bs8A1 THR 163 HA 0.28 0.37 1.27 -0.75 4.39 5.55 2bs8A1 THR 163 HB 0.09 -0.06 -0.01 -0.04 4.32 4.30 2bs8A1 THR 163 HG23 0.34 0.06 -0.18 -0.04 1.22 1.40 2bs8A1 VAL 164 H 0.14 0.57 0.41 -0.55 8.24 8.81 2bs8A1 VAL 164 HA -0.09 0.12 0.89 -0.75 4.13 4.30 2bs8A1 VAL 164 HB -0.17 0.19 0.12 -0.04 2.12 2.23 2bs8A1 VAL 164 HG13 0.08 -0.05 -0.26 -0.04 0.97 0.69 2bs8A1 VAL 164 HG23 -0.15 -0.01 -0.11 -0.04 0.95 0.64 2bs8A1 ASN 165 H -0.26 1.02 0.49 -0.55 8.53 9.24 2bs8A1 ASN 165 HA -0.35 0.12 1.10 -0.75 4.76 4.87 2bs8A1 ASN 165 HB2 -0.13 -0.04 0.07 -0.04 2.88 2.74 2bs8A1 ASN 165 HB3 -0.11 0.01 0.11 -0.04 2.79 2.76 2bs8A1 ASN 165 HD21 -0.02 -0.01 -0.11 -0.04 7.03 6.84 2bs8A1 ASN 165 HD22 -0.05 -0.02 -0.07 -0.04 7.74 7.56 2bs8A1 PHE 166 H -0.09 0.69 0.49 -0.55 8.34 8.89 2bs8A1 PHE 166 HA -0.06 0.27 1.15 -0.75 4.62 5.23 2bs8A1 PHE 166 HB2 0.01 -0.10 0.07 -0.04 3.15 3.08 2bs8A1 PHE 166 HB3 0.01 0.00 0.06 -0.04 3.06 3.10 2bs8A1 PHE 166 HD2 -0.06 0.07 -0.15 -0.04 7.28 7.10 2bs8A1 PHE 166 HE2 -0.00 -0.01 -0.23 -0.04 7.38 7.09 2bs8A1 PHE 166 HZ 0.18 -0.02 -0.21 -0.04 7.32 7.22 2bs8A1 SER 167 H 0.17 0.54 0.33 -0.55 8.46 8.95 2bs8A1 SER 167 HA 0.07 0.07 0.86 -0.75 4.49 4.73 2bs8A1 SER 167 HB2 0.05 -0.05 -0.13 -0.04 3.95 3.78 2bs8A1 SER 167 HB3 0.04 0.08 -0.21 -0.04 3.93 3.81 2bs8A1 LEU 168 H 0.07 0.78 0.25 -0.55 8.37 8.93 2bs8A1 LEU 168 HA 0.13 0.08 0.71 -0.75 4.35 4.52 2bs8A1 LEU 168 HB2 0.12 -0.07 0.00 -0.04 1.64 1.64 2bs8A1 LEU 168 HB3 0.08 0.01 0.17 -0.04 1.64 1.87 2bs8A1 LEU 168 HG 0.20 0.12 -0.44 -0.04 1.64 1.47 2bs8A1 LEU 168 HD13 0.37 0.01 -0.07 -0.04 0.93 1.20 2bs8A1 LEU 168 HD23 0.19 -0.03 -0.15 -0.04 0.89 0.86 2bs8A1 ASN 169 H 0.16 0.71 0.30 -0.55 8.53 9.15 2bs8A1 ASN 169 HA 0.10 -0.08 0.44 -0.75 4.76 4.46 2bs8A1 ASN 169 HB2 0.15 0.41 -0.07 -0.04 2.88 3.33 2bs8A1 ASN 169 HB3 0.15 0.06 -0.35 -0.04 2.79 2.62 2bs8A1 ASN 169 HD21 0.08 -0.21 -0.03 -0.04 7.03 6.82 2bs8A1 ASN 169 HD22 0.10 1.23 0.01 -0.04 7.74 9.05 2bs8A1 PRO 170 HA -0.08 0.33 0.33 -0.51 4.44 4.51 2bs8A1 PRO 170 HB2 -0.00 0.01 0.16 -0.04 2.28 2.41 2bs8A1 PRO 170 HB3 -0.01 -0.18 0.28 -0.04 2.02 2.07 2bs8A1 PRO 170 HG2 0.06 -0.26 0.11 -0.04 2.03 1.91 2bs8A1 PRO 170 HG3 0.03 0.02 0.13 -0.04 2.03 2.17 2bs8A1 PRO 170 HD2 0.08 0.06 0.21 -0.04 3.68 3.99 2bs8A1 PRO 170 HD3 0.05 0.08 0.26 -0.04 3.65 4.00 2bs8A1 PHE 171 H -0.21 0.50 0.42 -0.55 8.34 8.49 2bs8A1 PHE 171 HA -0.03 -0.02 0.31 -0.75 4.62 4.13 2bs8A1 PHE 171 HB2 -0.08 0.19 0.19 -0.04 3.15 3.41 2bs8A1 PHE 171 HB3 0.05 0.24 0.18 -0.04 3.06 3.50 2bs8A1 PHE 171 HD2 0.11 0.26 -0.39 -0.04 7.28 7.21 2bs8A1 PHE 171 HE2 0.06 -0.03 -0.22 -0.04 7.38 7.15 2bs8A1 PHE 171 HZ 0.04 -0.03 -0.17 -0.04 7.32 7.11 2bs8A1 THR 172 H 0.22 0.60 0.29 -0.55 8.28 8.85 2bs8A1 THR 172 HA 0.07 0.18 0.99 -0.75 4.39 4.87 2bs8A1 THR 172 HB 0.04 -0.04 0.04 -0.04 4.32 4.31 2bs8A1 THR 172 HG23 0.06 0.08 -0.07 -0.04 1.22 1.24 2bs8A1 LEU 173 H 0.19 0.59 0.32 -0.55 8.37 8.92 2bs8A1 LEU 173 HA 0.07 0.07 0.85 -0.75 4.35 4.59 2bs8A1 LEU 173 HB2 0.23 -0.04 0.09 -0.04 1.64 1.88 2bs8A1 LEU 173 HB3 0.06 0.02 -0.09 -0.04 1.64 1.59 2bs8A1 LEU 173 HG 0.26 0.00 -0.23 -0.04 1.64 1.63 2bs8A1 LEU 173 HD13 -0.04 -0.00 -0.17 -0.04 0.93 0.68 2bs8A1 LEU 173 HD23 -0.81 -0.01 -0.08 -0.04 0.89 -0.05 2bs8A1 ASN 174 H 0.17 0.29 0.22 -0.55 8.53 8.67 2bs8A1 ASN 174 HA 0.15 0.25 1.06 -0.75 4.76 5.47 2bs8A1 ASN 174 HB2 0.17 -0.16 0.35 -0.04 2.88 3.21 2bs8A1 ASN 174 HB3 0.11 0.01 0.04 -0.04 2.79 2.91 2bs8A1 ASN 174 HD21 0.03 -0.01 -0.09 -0.04 7.03 6.91 2bs8A1 ASN 174 HD22 0.05 -0.01 -0.07 -0.04 7.74 7.67 2bs8A1 ASP 175 H 0.25 -0.08 0.22 -0.55 8.40 8.24 2bs8A1 ASP 175 HA 0.17 -0.06 0.54 -0.75 4.63 4.53 2bs8A1 ASP 175 HB2 0.25 -0.12 -0.03 -0.04 2.71 2.77 2bs8A1 ASP 175 HB3 0.28 0.63 0.37 -0.04 2.70 3.94 2bs8A1 THR 176 H 0.07 0.09 0.06 -0.55 8.28 7.96 2bs8A1 THR 176 HA 0.04 0.13 0.20 -0.75 4.39 4.00 2bs8A1 THR 176 HB 0.04 -0.03 0.02 -0.04 4.32 4.31 2bs8A1 THR 176 HG23 0.04 0.13 0.14 -0.04 1.22 1.49