============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 2 0.840 23.983 29.762 36.941 -99.200 -91.000 TYR 9 0.840 8.180 24.702 24.155 -99.200 -91.000 TYR 11 0.840 10.908 17.229 26.631 -99.200 -91.000 HIS 17 0.900 6.513 23.748 11.686 -99.200 -91.000 PHE 18 1.000 13.130 23.909 15.365 -99.200 -91.000 HIS 26 0.900 19.230 21.707 21.652 -99.200 -91.000 HIS 27 0.900 14.741 20.605 29.103 -99.200 -91.000 HIS 31 0.900 19.563 24.458 29.294 -99.200 -91.000 TYR 34 0.840 26.201 23.302 26.768 -99.200 -91.000 PHE 48 1.000 32.773 36.596 39.929 -99.200 -91.000 HIS 78 0.900 21.421 27.861 32.794 -99.200 -91.000 HIS 81 0.900 21.739 25.241 24.615 -99.200 -91.000 PHE 84 1.000 16.711 27.171 20.170 -99.200 -91.000 TRP 85 1.040 15.448 25.161 26.526 -99.200 -91.000 TRP6 85 1.020 15.837 23.805 24.626 -99.200 -91.000 PHE 106 1.000 17.209 43.997 10.099 -99.200 -91.000 PHE 112 1.000 14.733 39.527 11.043 -99.200 -91.000 PHE 116 1.000 18.026 34.682 12.492 -99.200 -91.000 PHE 124 1.000 33.567 25.647 8.239 -99.200 -91.000 TRP 128 1.040 24.005 29.506 20.192 -99.200 -91.000 TRP6 128 1.020 21.791 29.061 20.887 -99.200 -91.000 TRP 130 1.040 23.262 35.294 19.026 -99.200 -91.000 TRP6 130 1.020 22.118 34.356 20.869 -99.200 -91.000 PHE 161 1.000 17.719 42.441 25.849 -99.200 -91.000 TRP 169 1.040 26.670 24.822 19.273 -99.200 -91.000 TRP6 169 1.020 28.232 23.599 20.570 -99.200 -91.000 HIS 171 0.900 23.836 20.575 20.309 -99.200 -91.000 TYR 173 0.840 21.974 21.564 11.641 -99.200 -91.000 TYR 174 0.840 24.302 15.313 10.910 -99.200 -91.000 PHE 177 1.000 15.173 19.960 9.782 -99.200 -91.000 TYR 184 0.840 17.763 24.088 12.894 -99.200 -91.000 PHE 188 1.000 14.330 30.396 14.487 -99.200 -91.000 TRP 189 1.040 12.414 31.978 8.573 -99.200 -91.000 TRP6 189 1.020 13.257 33.728 9.924 -99.200 -91.000 TRP 194 1.040 7.391 35.995 14.737 -99.200 -91.000 TRP6 194 1.020 9.511 36.983 14.377 -99.200 -91.000 PHE 201 1.000 11.793 46.595 19.573 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i08B1 SER 1 HA -0.25 -0.06 0.17 -0.75 4.49 3.59 1i08B1 SER 1 HB2 -0.06 -0.00 -0.01 -0.04 3.95 3.84 1i08B1 SER 1 HB3 -0.06 -0.02 0.01 -0.04 3.93 3.82 1i08B1 TYR 2 H -0.17 0.05 0.08 -0.55 8.29 7.70 1i08B1 TYR 2 HA 0.05 0.13 0.67 -0.75 4.56 4.66 1i08B1 TYR 2 HB2 -0.17 -0.04 0.05 -0.04 3.06 2.86 1i08B1 TYR 2 HB3 -0.18 0.01 -0.01 -0.04 2.98 2.75 1i08B1 TYR 2 HD2 0.06 0.00 -0.04 -0.04 7.15 7.13 1i08B1 TYR 2 HE2 0.10 0.04 -0.06 -0.04 6.85 6.89 1i08B1 THR 3 H 0.18 0.18 0.15 -0.55 8.28 8.24 1i08B1 THR 3 HA 0.03 0.15 0.83 -0.75 4.39 4.64 1i08B1 THR 3 HB 0.09 -0.03 0.02 -0.04 4.32 4.36 1i08B1 THR 3 HG23 0.03 0.03 -0.14 -0.04 1.22 1.10 1i08B1 LEU 4 H -0.02 0.12 0.07 -0.55 8.37 7.99 1i08B1 LEU 4 HA -0.09 0.09 0.45 -0.75 4.35 4.04 1i08B1 LEU 4 HB2 -0.14 -0.02 0.07 -0.04 1.64 1.51 1i08B1 LEU 4 HB3 -0.08 -0.05 0.12 -0.04 1.64 1.59 1i08B1 LEU 4 HG -0.11 0.19 -0.30 -0.04 1.64 1.38 1i08B1 LEU 4 HD13 -0.46 0.00 -0.10 -0.04 0.93 0.33 1i08B1 LEU 4 HD23 -0.33 -0.03 -0.05 -0.04 0.89 0.44 1i08B1 PRO 5 HA 0.09 0.02 0.49 -0.51 4.44 4.52 1i08B1 PRO 5 HB2 0.15 0.12 0.01 -0.04 2.28 2.53 1i08B1 PRO 5 HB3 0.17 0.01 0.11 -0.04 2.02 2.26 1i08B1 PRO 5 HG2 0.43 -0.00 0.02 -0.04 2.03 2.44 1i08B1 PRO 5 HG3 0.40 0.00 0.08 -0.04 2.03 2.48 1i08B1 PRO 5 HD2 0.02 -0.00 0.21 -0.04 3.68 3.86 1i08B1 PRO 5 HD3 0.32 0.25 0.29 -0.04 3.65 4.47 1i08B1 SER 6 H 0.02 0.07 0.14 -0.55 8.46 8.16 1i08B1 SER 6 HA 0.04 0.07 0.59 -0.75 4.49 4.42 1i08B1 SER 6 HB2 -0.09 0.02 0.07 -0.04 3.95 3.91 1i08B1 SER 6 HB3 -0.01 -0.00 0.08 -0.04 3.93 3.96 1i08B1 LEU 7 H -0.47 0.05 0.14 -0.55 8.37 7.54 1i08B1 LEU 7 HA -0.56 0.17 0.51 -0.75 4.35 3.71 1i08B1 LEU 7 HB2 -0.77 -0.01 0.15 -0.04 1.64 0.97 1i08B1 LEU 7 HB3 -1.01 0.02 0.05 -0.04 1.64 0.66 1i08B1 LEU 7 HG -1.42 -0.04 0.05 -0.04 1.64 0.19 1i08B1 LEU 7 HD13 -0.63 -0.01 -0.04 -0.04 0.93 0.20 1i08B1 LEU 7 HD23 -1.43 0.03 -0.02 -0.04 0.89 -0.57 1i08B1 PRO 8 HA -0.18 0.09 0.51 -0.51 4.44 4.35 1i08B1 PRO 8 HB2 -0.03 -0.01 0.18 -0.04 2.28 2.38 1i08B1 PRO 8 HB3 -0.08 0.02 0.11 -0.04 2.02 2.02 1i08B1 PRO 8 HG2 -0.36 0.06 -0.02 -0.04 2.03 1.68 1i08B1 PRO 8 HG3 -0.04 0.06 0.03 -0.04 2.03 2.04 1i08B1 PRO 8 HD2 -0.79 0.07 0.16 -0.04 3.68 3.08 1i08B1 PRO 8 HD3 -0.22 0.19 0.15 -0.04 3.65 3.72 1i08B1 TYR 9 H -0.71 0.17 -0.65 -0.55 8.29 6.56 1i08B1 TYR 9 HA -0.08 0.08 0.53 -0.75 4.56 4.33 1i08B1 TYR 9 HB2 -0.06 -0.11 0.11 -0.04 3.06 2.95 1i08B1 TYR 9 HB3 -0.05 0.14 0.01 -0.04 2.98 3.04 1i08B1 TYR 9 HD2 -0.08 0.15 -0.25 -0.04 7.15 6.93 1i08B1 TYR 9 HE2 -0.01 0.12 0.02 -0.04 6.85 6.94 1i08B1 ALA 10 H 0.08 0.12 0.14 -0.55 8.40 8.20 1i08B1 ALA 10 HA -0.12 0.14 0.46 -0.75 4.34 4.07 1i08B1 ALA 10 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 1i08B1 TYR 11 H 0.03 0.17 0.19 -0.55 8.29 8.13 1i08B1 TYR 11 HA 0.08 0.20 0.42 -0.75 4.56 4.50 1i08B1 TYR 11 HB2 0.03 -0.03 0.13 -0.04 3.06 3.14 1i08B1 TYR 11 HB3 0.04 0.04 0.12 -0.04 2.98 3.14 1i08B1 TYR 11 HD2 -0.01 -0.03 -0.04 -0.04 7.15 7.03 1i08B1 TYR 11 HE2 -0.08 0.05 0.01 -0.04 6.85 6.78 1i08B1 ASP 12 H 0.11 0.05 -0.35 -0.55 8.40 7.67 1i08B1 ASP 12 HA 0.11 0.18 0.85 -0.75 4.63 5.02 1i08B1 ASP 12 HB2 0.05 0.03 0.17 -0.04 2.71 2.92 1i08B1 ASP 12 HB3 0.08 -0.03 0.01 -0.04 2.70 2.73 1i08B1 ALA 13 H 0.07 0.44 -0.38 -0.55 8.40 7.99 1i08B1 ALA 13 HA -0.00 0.09 0.43 -0.75 4.34 4.10 1i08B1 ALA 13 HB3 -0.05 -0.00 0.10 -0.04 1.41 1.42 1i08B1 LEU 14 H 0.02 0.04 -0.53 -0.55 8.37 7.36 1i08B1 LEU 14 HA -0.07 0.24 0.82 -0.75 4.35 4.59 1i08B1 LEU 14 HB2 0.13 0.06 -0.04 -0.04 1.64 1.75 1i08B1 LEU 14 HB3 -0.06 -0.07 0.10 -0.04 1.64 1.57 1i08B1 LEU 14 HG -0.25 -0.05 -0.20 -0.04 1.64 1.10 1i08B1 LEU 14 HD13 0.04 0.02 -0.07 -0.04 0.93 0.87 1i08B1 LEU 14 HD23 -0.38 0.06 -0.20 -0.04 0.89 0.33 1i08B1 GLU 15 H 0.03 0.28 -0.25 -0.55 8.60 8.11 1i08B1 GLU 15 HA 0.03 0.00 0.35 -0.75 4.29 3.91 1i08B1 GLU 15 HB2 0.00 0.14 0.10 -0.04 2.09 2.28 1i08B1 GLU 15 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.97 1i08B1 GLU 15 HG2 0.07 -0.04 0.12 -0.04 2.34 2.45 1i08B1 GLU 15 HG3 0.04 -0.03 0.12 -0.04 2.34 2.42 1i08B1 PRO 16 HA -0.04 -0.03 0.25 -0.51 4.44 4.11 1i08B1 PRO 16 HB2 -0.07 0.03 0.13 -0.04 2.28 2.34 1i08B1 PRO 16 HB3 -0.08 -0.01 0.07 -0.04 2.02 1.97 1i08B1 PRO 16 HG2 -0.36 0.06 -0.10 -0.04 2.03 1.59 1i08B1 PRO 16 HG3 -0.14 0.01 0.04 -0.04 2.03 1.90 1i08B1 PRO 16 HD2 -0.65 0.13 0.24 -0.04 3.68 3.36 1i08B1 PRO 16 HD3 -0.18 0.08 0.15 -0.04 3.65 3.66 1i08B1 HIS 17 H -0.20 0.44 0.04 -0.55 8.41 8.15 1i08B1 HIS 17 HA 0.21 0.09 0.63 -0.75 4.63 4.81 1i08B1 HIS 17 HB2 -0.11 0.07 0.13 -0.04 3.26 3.31 1i08B1 HIS 17 HB3 0.00 0.01 -0.01 -0.04 3.20 3.16 1i08B1 HIS 17 HD2 -0.09 0.09 -0.12 -0.04 6.97 6.81 1i08B1 HIS 17 HE1 0.03 -0.04 -0.01 -0.04 7.75 7.68 1i08B1 PHE 18 H 0.31 0.42 -0.02 -0.55 8.34 8.50 1i08B1 PHE 18 HA 0.35 0.14 0.79 -0.75 4.62 5.14 1i08B1 PHE 18 HB2 0.19 -0.03 0.03 -0.04 3.15 3.30 1i08B1 PHE 18 HB3 0.28 0.01 -0.06 -0.04 3.06 3.24 1i08B1 PHE 18 HD2 0.33 0.05 -0.35 -0.04 7.28 7.27 1i08B1 PHE 18 HE2 0.16 0.04 -0.10 -0.04 7.38 7.43 1i08B1 PHE 18 HZ 0.02 -0.00 -0.05 -0.04 7.32 7.25 1i08B1 ASP 19 H 0.24 0.15 0.05 -0.55 8.40 8.29 1i08B1 ASP 19 HA 0.12 0.11 0.41 -0.75 4.63 4.51 1i08B1 ASP 19 HB2 0.04 -0.10 0.03 -0.04 2.71 2.64 1i08B1 ASP 19 HB3 0.03 0.16 0.04 -0.04 2.70 2.89 1i08B1 LYS 20 H 0.09 0.16 0.18 -0.55 8.42 8.29 1i08B1 LYS 20 HA 0.16 0.45 0.45 -0.75 4.32 4.62 1i08B1 LYS 20 HB2 0.09 0.02 0.10 -0.04 1.87 2.04 1i08B1 LYS 20 HB3 0.06 -0.04 0.10 -0.04 1.79 1.87 1i08B1 LYS 20 HG2 0.06 -0.00 -0.30 -0.04 1.46 1.18 1i08B1 LYS 20 HG3 0.17 -0.08 -0.35 -0.04 1.46 1.16 1i08B1 LYS 20 HD2 0.08 -0.01 -0.05 -0.04 1.69 1.67 1i08B1 LYS 20 HD3 0.05 0.03 -0.05 -0.04 1.68 1.67 1i08B1 LYS 20 HE2 0.06 0.05 -0.02 -0.04 2.99 3.04 1i08B1 LYS 20 HE3 0.05 0.03 -0.05 -0.04 2.99 2.97 1i08B1 GLN 21 H 0.05 0.09 -0.11 -0.55 8.47 7.95 1i08B1 GLN 21 HA -0.01 0.09 0.38 -0.75 4.36 4.08 1i08B1 GLN 21 HB2 0.01 0.04 0.08 -0.04 2.15 2.23 1i08B1 GLN 21 HB3 0.02 -0.04 0.04 -0.04 2.02 1.99 1i08B1 GLN 21 HG2 -0.00 -0.01 -0.20 -0.04 2.40 2.15 1i08B1 GLN 21 HG3 -0.01 0.02 0.02 -0.04 2.39 2.38 1i08B1 GLN 21 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.94 1i08B1 GLN 21 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.60 1i08B1 THR 22 H 0.08 0.09 -0.26 -0.55 8.28 7.63 1i08B1 THR 22 HA 0.07 0.03 0.41 -0.75 4.39 4.15 1i08B1 THR 22 HB 0.14 0.12 0.08 -0.04 4.32 4.62 1i08B1 THR 22 HG23 0.13 0.08 -0.11 -0.04 1.22 1.29 1i08B1 MET 23 H 0.20 0.47 -0.15 -0.55 8.47 8.44 1i08B1 MET 23 HA 0.39 0.03 0.35 -0.75 4.52 4.53 1i08B1 MET 23 HB2 0.27 0.14 0.24 -0.04 2.15 2.76 1i08B1 MET 23 HB3 0.35 -0.05 0.05 -0.04 2.03 2.34 1i08B1 MET 23 HG2 0.33 0.13 -0.09 -0.04 2.63 2.96 1i08B1 MET 23 HG3 0.30 0.03 -0.05 -0.04 2.56 2.80 1i08B1 MET 23 HE3 0.40 0.00 -0.03 -0.04 2.10 2.43 1i08B1 GLU 24 H -0.00 0.53 -0.16 -0.55 8.60 8.43 1i08B1 GLU 24 HA -0.68 0.02 0.46 -0.75 4.29 3.33 1i08B1 GLU 24 HB2 -0.41 0.03 0.14 -0.04 2.09 1.81 1i08B1 GLU 24 HB3 -0.18 0.09 0.17 -0.04 1.99 2.03 1i08B1 GLU 24 HG2 -0.29 -0.01 -0.13 -0.04 2.34 1.86 1i08B1 GLU 24 HG3 -0.84 -0.02 0.07 -0.04 2.34 1.51 1i08B1 ILE 25 H -0.01 0.54 0.01 -0.55 8.25 8.24 1i08B1 ILE 25 HA -0.04 0.03 0.45 -0.75 4.18 3.87 1i08B1 ILE 25 HB 0.03 0.07 0.16 -0.04 1.89 2.11 1i08B1 ILE 25 HG12 -0.04 -0.03 0.03 -0.04 1.49 1.42 1i08B1 ILE 25 HG13 -0.03 0.18 0.13 -0.04 1.21 1.45 1i08B1 ILE 25 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.76 1i08B1 ILE 25 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 1i08B1 HIS 26 H 0.23 0.82 -0.01 -0.55 8.41 8.91 1i08B1 HIS 26 HA 0.05 -0.08 0.40 -0.75 4.63 4.24 1i08B1 HIS 26 HB2 0.27 0.14 0.11 -0.04 3.26 3.74 1i08B1 HIS 26 HB3 0.53 0.10 0.09 -0.04 3.20 3.88 1i08B1 HIS 26 HD2 0.12 -0.12 0.10 -0.04 6.97 7.02 1i08B1 HIS 26 HE1 -0.04 0.01 -0.02 -0.04 7.75 7.65 1i08B1 HIS 27 H 0.24 0.48 -0.26 -0.55 8.41 8.32 1i08B1 HIS 27 HA 0.33 0.06 0.61 -0.75 4.63 4.87 1i08B1 HIS 27 HB2 -0.62 0.04 0.12 -0.04 3.26 2.76 1i08B1 HIS 27 HB3 -0.03 0.02 0.22 -0.04 3.20 3.37 1i08B1 HIS 27 HD2 -0.01 -0.04 -0.00 -0.04 6.97 6.87 1i08B1 HIS 27 HE1 -0.09 -0.08 0.01 -0.04 7.75 7.55 1i08B1 THR 28 H -0.02 0.62 0.15 -0.55 8.28 8.48 1i08B1 THR 28 HA -0.29 0.10 0.48 -0.75 4.39 3.92 1i08B1 THR 28 HB -0.11 -0.03 0.12 -0.04 4.32 4.26 1i08B1 THR 28 HG23 -0.06 0.01 0.11 -0.04 1.22 1.23 1i08B1 LYS 29 H -0.03 0.41 -0.25 -0.55 8.42 8.00 1i08B1 LYS 29 HA -0.08 0.21 1.01 -0.75 4.32 4.70 1i08B1 LYS 29 HB2 -0.06 0.15 0.21 -0.04 1.87 2.12 1i08B1 LYS 29 HB3 -0.08 -0.04 0.01 -0.04 1.79 1.64 1i08B1 LYS 29 HG2 -0.06 -0.03 -0.09 -0.04 1.46 1.23 1i08B1 LYS 29 HG3 -0.06 -0.05 0.01 -0.04 1.46 1.32 1i08B1 LYS 29 HD2 -0.06 -0.03 0.00 -0.04 1.69 1.56 1i08B1 LYS 29 HD3 -0.07 0.16 -0.07 -0.04 1.68 1.67 1i08B1 LYS 29 HE2 -0.06 -0.01 -0.09 -0.04 2.99 2.79 1i08B1 LYS 29 HE3 -0.05 -0.04 -0.03 -0.04 2.99 2.83 1i08B1 ALA 30 H -0.05 0.39 0.12 -0.55 8.40 8.32 1i08B1 ALA 30 HA -0.31 0.02 0.41 -0.75 4.34 3.71 1i08B1 ALA 30 HB3 -0.23 0.05 0.15 -0.04 1.41 1.34 1i08B1 HIS 31 H 0.16 0.60 0.11 -0.55 8.41 8.74 1i08B1 HIS 31 HA 0.04 -0.00 0.38 -0.75 4.63 4.30 1i08B1 HIS 31 HB2 0.38 0.03 0.19 -0.04 3.26 3.83 1i08B1 HIS 31 HB3 0.20 0.28 0.19 -0.04 3.20 3.84 1i08B1 HIS 31 HD2 0.28 -0.15 0.06 -0.04 6.97 7.12 1i08B1 HIS 31 HE1 0.52 0.02 -0.07 -0.04 7.75 8.17 1i08B1 GLN 32 H -0.03 0.24 -0.46 -0.55 8.47 7.67 1i08B1 GLN 32 HA -0.10 0.00 0.34 -0.75 4.36 3.84 1i08B1 GLN 32 HB2 -0.14 0.04 0.02 -0.04 2.15 2.03 1i08B1 GLN 32 HB3 -0.10 0.12 -0.13 -0.04 2.02 1.86 1i08B1 GLN 32 HG2 -0.08 0.05 0.02 -0.04 2.40 2.36 1i08B1 GLN 32 HG3 -0.07 -0.07 -0.30 -0.04 2.39 1.91 1i08B1 GLN 32 HE21 -0.06 0.01 0.02 -0.04 6.97 6.90 1i08B1 GLN 32 HE22 -0.05 -0.10 0.04 -0.04 7.69 7.54 1i08B1 THR 33 H -0.15 0.53 -0.29 -0.55 8.28 7.82 1i08B1 THR 33 HA -0.08 -0.01 0.42 -0.75 4.39 3.97 1i08B1 THR 33 HB -0.38 0.17 0.17 -0.04 4.32 4.25 1i08B1 THR 33 HG23 -0.12 -0.03 -0.10 -0.04 1.22 0.92 1i08B1 TYR 34 H -0.19 0.45 -0.13 -0.55 8.29 7.86 1i08B1 TYR 34 HA 0.04 -0.04 0.44 -0.75 4.56 4.24 1i08B1 TYR 34 HB2 0.13 0.16 0.09 -0.04 3.06 3.40 1i08B1 TYR 34 HB3 0.09 0.10 0.08 -0.04 2.98 3.21 1i08B1 TYR 34 HD2 -0.13 -0.02 -0.04 -0.04 7.15 6.92 1i08B1 TYR 34 HE2 -0.20 -0.05 -0.07 -0.04 6.85 6.49 1i08B1 VAL 35 H 0.14 0.53 -0.19 -0.55 8.24 8.17 1i08B1 VAL 35 HA -0.02 -0.01 0.37 -0.75 4.13 3.72 1i08B1 VAL 35 HB -0.05 0.15 0.13 -0.04 2.12 2.31 1i08B1 VAL 35 HG13 -0.07 -0.05 -0.23 -0.04 0.97 0.58 1i08B1 VAL 35 HG23 -0.22 0.03 -0.07 -0.04 0.95 0.66 1i08B1 ASN 36 H 0.00 0.61 -0.07 -0.55 8.53 8.53 1i08B1 ASN 36 HA 0.00 0.03 0.43 -0.75 4.76 4.47 1i08B1 ASN 36 HB2 -0.01 0.09 0.20 -0.04 2.88 3.11 1i08B1 ASN 36 HB3 -0.01 -0.06 0.02 -0.04 2.79 2.70 1i08B1 ASN 36 HD21 -0.04 -0.03 -0.04 -0.04 7.03 6.87 1i08B1 ASN 36 HD22 -0.04 -0.05 -0.03 -0.04 7.74 7.59 1i08B1 ASN 37 H 0.05 0.67 -0.05 -0.55 8.53 8.66 1i08B1 ASN 37 HA 0.04 -0.01 0.41 -0.75 4.76 4.45 1i08B1 ASN 37 HB2 0.12 0.10 0.15 -0.04 2.88 3.20 1i08B1 ASN 37 HB3 0.08 -0.06 0.02 -0.04 2.79 2.79 1i08B1 ASN 37 HD21 0.02 -0.06 -0.02 -0.04 7.03 6.93 1i08B1 ASN 37 HD22 0.09 -0.01 -0.06 -0.04 7.74 7.71 1i08B1 ALA 38 H 0.11 0.65 -0.22 -0.55 8.40 8.39 1i08B1 ALA 38 HA 0.11 -0.04 0.40 -0.75 4.34 4.06 1i08B1 ALA 38 HB3 0.24 0.02 -0.03 -0.04 1.41 1.59 1i08B1 ASN 39 H 0.07 0.66 -0.07 -0.55 8.53 8.64 1i08B1 ASN 39 HA -0.05 0.03 0.41 -0.75 4.76 4.40 1i08B1 ASN 39 HB2 0.01 0.12 0.19 -0.04 2.88 3.15 1i08B1 ASN 39 HB3 -0.02 -0.04 0.01 -0.04 2.79 2.69 1i08B1 ASN 39 HD21 0.01 0.42 0.10 -0.04 7.03 7.52 1i08B1 ASN 39 HD22 -0.00 -0.06 -0.04 -0.04 7.74 7.59 1i08B1 ALA 40 H 0.02 0.58 -0.14 -0.55 8.40 8.32 1i08B1 ALA 40 HA 0.00 0.02 0.46 -0.75 4.34 4.06 1i08B1 ALA 40 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 1i08B1 ALA 41 H 0.03 0.51 -0.21 -0.55 8.40 8.19 1i08B1 ALA 41 HA 0.02 0.01 0.45 -0.75 4.34 4.07 1i08B1 ALA 41 HB3 0.04 0.01 0.09 -0.04 1.41 1.50 1i08B1 LEU 42 H 0.01 0.38 -0.40 -0.55 8.37 7.82 1i08B1 LEU 42 HA 0.03 0.06 0.73 -0.75 4.35 4.42 1i08B1 LEU 42 HB2 -0.06 0.11 0.07 -0.04 1.64 1.72 1i08B1 LEU 42 HB3 -0.02 -0.04 0.08 -0.04 1.64 1.62 1i08B1 LEU 42 HG 0.05 0.07 -0.06 -0.04 1.64 1.66 1i08B1 LEU 42 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 1i08B1 LEU 42 HD23 0.07 -0.02 -0.12 -0.04 0.89 0.78 1i08B1 GLU 43 H 0.00 0.35 -0.34 -0.55 8.60 8.07 1i08B1 GLU 43 HA -0.01 0.06 0.34 -0.75 4.29 3.93 1i08B1 GLU 43 HB2 -0.00 0.11 0.20 -0.04 2.09 2.36 1i08B1 GLU 43 HB3 0.01 -0.03 0.11 -0.04 1.99 2.03 1i08B1 GLU 43 HG2 0.00 -0.03 -0.15 -0.04 2.34 2.12 1i08B1 GLU 43 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.34 1i08B1 SER 44 H 0.02 0.16 -0.29 -0.55 8.46 7.80 1i08B1 SER 44 HA 0.01 0.19 0.76 -0.75 4.49 4.70 1i08B1 SER 44 HB2 0.02 -0.03 0.16 -0.04 3.95 4.06 1i08B1 SER 44 HB3 0.02 -0.02 0.03 -0.04 3.93 3.92 1i08B1 LEU 45 H 0.04 0.50 -0.46 -0.55 8.37 7.90 1i08B1 LEU 45 HA 0.08 0.19 1.00 -0.75 4.35 4.87 1i08B1 LEU 45 HB2 0.12 0.09 0.17 -0.04 1.64 1.99 1i08B1 LEU 45 HB3 0.33 -0.18 0.19 -0.04 1.64 1.94 1i08B1 LEU 45 HG 0.24 -0.02 0.04 -0.04 1.64 1.87 1i08B1 LEU 45 HD13 0.07 0.08 -0.33 -0.04 0.93 0.71 1i08B1 LEU 45 HD23 0.06 0.02 0.03 -0.04 0.89 0.96 1i08B1 PRO 46 HA -0.00 0.14 0.39 -0.51 4.44 4.45 1i08B1 PRO 46 HB2 -0.02 -0.02 0.02 -0.04 2.28 2.22 1i08B1 PRO 46 HB3 -0.02 0.05 0.05 -0.04 2.02 2.06 1i08B1 PRO 46 HG2 -0.00 0.02 0.03 -0.04 2.03 2.03 1i08B1 PRO 46 HG3 -0.00 0.13 -0.00 -0.04 2.03 2.12 1i08B1 PRO 46 HD2 0.01 0.05 0.12 -0.04 3.68 3.82 1i08B1 PRO 46 HD3 0.02 0.22 -0.79 -0.04 3.65 3.05 1i08B1 GLU 47 H -0.06 0.12 -0.20 -0.55 8.60 7.91 1i08B1 GLU 47 HA -0.14 0.08 0.39 -0.75 4.29 3.87 1i08B1 GLU 47 HB2 -0.45 0.04 0.00 -0.04 2.09 1.65 1i08B1 GLU 47 HB3 -0.19 -0.00 0.08 -0.04 1.99 1.83 1i08B1 GLU 47 HG2 -0.54 -0.08 -0.01 -0.04 2.34 1.67 1i08B1 GLU 47 HG3 -0.60 0.06 -0.01 -0.04 2.34 1.74 1i08B1 PHE 48 H 0.04 0.16 -0.21 -0.55 8.34 7.77 1i08B1 PHE 48 HA 0.02 0.13 0.68 -0.75 4.62 4.70 1i08B1 PHE 48 HB2 0.01 0.07 0.06 -0.04 3.15 3.25 1i08B1 PHE 48 HB3 0.04 -0.00 -0.01 -0.04 3.06 3.05 1i08B1 PHE 48 HD2 0.02 -0.01 -0.01 -0.04 7.28 7.24 1i08B1 PHE 48 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.33 1i08B1 PHE 48 HZ 0.01 0.21 -0.03 -0.04 7.32 7.48 1i08B1 ALA 49 H 0.08 0.43 -0.02 -0.55 8.40 8.35 1i08B1 ALA 49 HA -0.04 0.00 0.35 -0.75 4.34 3.90 1i08B1 ALA 49 HB3 -0.03 0.04 0.03 -0.04 1.41 1.41 1i08B1 ASN 50 H 0.01 0.19 -0.46 -0.55 8.53 7.72 1i08B1 ASN 50 HA 0.00 0.14 0.50 -0.75 4.76 4.64 1i08B1 ASN 50 HB2 -0.00 0.04 -0.02 -0.04 2.88 2.86 1i08B1 ASN 50 HB3 0.01 -0.07 0.03 -0.04 2.79 2.72 1i08B1 ASN 50 HD21 -0.02 -0.13 -0.02 -0.04 7.03 6.82 1i08B1 ASN 50 HD22 -0.03 -0.01 0.03 -0.04 7.74 7.69 1i08B1 LEU 51 H 0.08 0.26 -0.30 -0.55 8.37 7.86 1i08B1 LEU 51 HA 0.08 0.04 0.45 -0.75 4.35 4.17 1i08B1 LEU 51 HB2 0.16 0.09 0.03 -0.04 1.64 1.89 1i08B1 LEU 51 HB3 0.11 -0.06 0.02 -0.04 1.64 1.67 1i08B1 LEU 51 HG 0.07 0.08 0.08 -0.04 1.64 1.82 1i08B1 LEU 51 HD13 0.17 -0.02 -0.06 -0.04 0.93 0.98 1i08B1 LEU 51 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.84 1i08B1 PRO 52 HA 0.19 0.15 0.47 -0.51 4.44 4.74 1i08B1 PRO 52 HB2 0.06 -0.16 0.03 -0.04 2.28 2.17 1i08B1 PRO 52 HB3 0.07 0.05 0.12 -0.04 2.02 2.22 1i08B1 PRO 52 HG2 0.06 0.03 0.08 -0.04 2.03 2.15 1i08B1 PRO 52 HG3 0.08 0.13 0.08 -0.04 2.03 2.27 1i08B1 PRO 52 HD2 0.07 0.01 0.19 -0.04 3.68 3.91 1i08B1 PRO 52 HD3 0.07 0.21 0.23 -0.04 3.65 4.11 1i08B1 VAL 53 H 0.05 0.18 0.15 -0.55 8.24 8.07 1i08B1 VAL 53 HA 0.05 0.14 0.32 -0.75 4.13 3.88 1i08B1 VAL 53 HB -0.59 0.07 0.11 -0.04 2.12 1.67 1i08B1 VAL 53 HG13 -0.27 0.01 -0.05 -0.04 0.97 0.63 1i08B1 VAL 53 HG23 -0.21 -0.01 -0.01 -0.04 0.95 0.68 1i08B1 GLU 54 H -0.03 0.11 -0.17 -0.55 8.60 7.96 1i08B1 GLU 54 HA -0.07 0.06 0.29 -0.75 4.29 3.82 1i08B1 GLU 54 HB2 0.01 0.00 -0.04 -0.04 2.09 2.02 1i08B1 GLU 54 HB3 0.00 0.07 -0.01 -0.04 1.99 2.00 1i08B1 GLU 54 HG2 0.00 0.07 -0.01 -0.04 2.34 2.36 1i08B1 GLU 54 HG3 -0.07 0.01 -0.00 -0.04 2.34 2.24 1i08B1 GLU 55 H 0.04 0.21 -0.51 -0.55 8.60 7.80 1i08B1 GLU 55 HA 0.03 0.14 0.60 -0.75 4.29 4.31 1i08B1 GLU 55 HB2 0.04 -0.05 0.02 -0.04 2.09 2.06 1i08B1 GLU 55 HB3 0.07 0.12 0.02 -0.04 1.99 2.16 1i08B1 GLU 55 HG2 0.06 -0.00 -0.14 -0.04 2.34 2.22 1i08B1 GLU 55 HG3 0.03 -0.00 0.01 -0.04 2.34 2.34 1i08B1 LEU 56 H 0.08 0.46 -0.10 -0.55 8.37 8.27 1i08B1 LEU 56 HA 0.12 0.04 0.31 -0.75 4.35 4.07 1i08B1 LEU 56 HB2 0.19 0.14 -0.03 -0.04 1.64 1.91 1i08B1 LEU 56 HB3 0.11 0.05 0.07 -0.04 1.64 1.83 1i08B1 LEU 56 HG 0.03 -0.07 -0.37 -0.04 1.64 1.19 1i08B1 LEU 56 HD13 0.06 0.02 -0.05 -0.04 0.93 0.92 1i08B1 LEU 56 HD23 0.19 0.01 -0.11 -0.04 0.89 0.94 1i08B1 ILE 57 H 0.00 0.46 -0.29 -0.55 8.25 7.86 1i08B1 ILE 57 HA -0.02 0.01 0.29 -0.75 4.18 3.70 1i08B1 ILE 57 HB -0.07 -0.08 -0.00 -0.04 1.89 1.70 1i08B1 ILE 57 HG12 -0.05 0.17 -0.07 -0.04 1.49 1.49 1i08B1 ILE 57 HG13 -0.06 0.12 -0.33 -0.04 1.21 0.91 1i08B1 ILE 57 HG23 -0.05 0.02 -0.14 -0.04 0.93 0.72 1i08B1 ILE 57 HD13 -0.14 -0.05 -0.11 -0.04 0.88 0.55 1i08B1 THR 58 H 0.00 0.45 -0.72 -0.55 8.28 7.47 1i08B1 THR 58 HA -0.02 0.23 0.76 -0.75 4.39 4.60 1i08B1 THR 58 HB -0.00 -0.08 0.19 -0.04 4.32 4.38 1i08B1 THR 58 HG23 -0.01 0.08 0.05 -0.04 1.22 1.30 1i08B1 LYS 59 H 0.01 0.53 -0.30 -0.55 8.42 8.10 1i08B1 LYS 59 HA 0.02 0.14 0.85 -0.75 4.32 4.59 1i08B1 LYS 59 HB2 0.10 0.11 0.07 -0.04 1.87 2.11 1i08B1 LYS 59 HB3 0.13 -0.10 0.14 -0.04 1.79 1.93 1i08B1 LYS 59 HG2 0.06 0.02 -0.13 -0.04 1.46 1.37 1i08B1 LYS 59 HG3 0.06 0.09 -0.33 -0.04 1.46 1.24 1i08B1 LYS 59 HD2 0.15 0.01 -0.09 -0.04 1.69 1.72 1i08B1 LYS 59 HD3 0.15 -0.05 -0.04 -0.04 1.68 1.71 1i08B1 LYS 59 HE2 0.05 -0.02 -0.05 -0.04 2.99 2.93 1i08B1 LYS 59 HE3 0.06 0.03 -0.08 -0.04 2.99 2.95 1i08B1 LEU 60 H -0.03 0.28 -0.16 -0.55 8.37 7.92 1i08B1 LEU 60 HA -0.11 0.09 0.36 -0.75 4.35 3.93 1i08B1 LEU 60 HB2 -0.03 0.01 0.08 -0.04 1.64 1.66 1i08B1 LEU 60 HB3 -0.04 -0.03 0.00 -0.04 1.64 1.53 1i08B1 LEU 60 HG -0.04 0.16 0.07 -0.04 1.64 1.79 1i08B1 LEU 60 HD13 -0.03 -0.01 0.05 -0.04 0.93 0.91 1i08B1 LEU 60 HD23 -0.05 0.01 -0.11 -0.04 0.89 0.70 1i08B1 ASP 61 H -0.02 0.15 -0.19 -0.55 8.40 7.80 1i08B1 ASP 61 HA -0.01 0.05 0.36 -0.75 4.63 4.27 1i08B1 ASP 61 HB2 0.00 0.04 -0.02 -0.04 2.71 2.69 1i08B1 ASP 61 HB3 0.00 0.01 0.07 -0.04 2.70 2.74 1i08B1 GLN 62 H -0.02 0.40 -0.79 -0.55 8.47 7.52 1i08B1 GLN 62 HA 0.05 0.12 0.74 -0.75 4.36 4.52 1i08B1 GLN 62 HB2 0.14 0.22 0.06 -0.04 2.15 2.52 1i08B1 GLN 62 HB3 0.22 -0.07 0.13 -0.04 2.02 2.26 1i08B1 GLN 62 HG2 0.07 -0.01 -0.08 -0.04 2.40 2.33 1i08B1 GLN 62 HG3 0.05 -0.09 -0.14 -0.04 2.39 2.17 1i08B1 GLN 62 HE21 0.06 -0.00 -0.01 -0.04 6.97 6.97 1i08B1 GLN 62 HE22 0.05 -0.03 -0.02 -0.04 7.69 7.64 1i08B1 LEU 63 H -0.10 0.50 -0.17 -0.55 8.37 8.05 1i08B1 LEU 63 HA -0.24 0.15 0.75 -0.75 4.35 4.26 1i08B1 LEU 63 HB2 -0.15 0.02 0.03 -0.04 1.64 1.50 1i08B1 LEU 63 HB3 -0.21 -0.05 -0.03 -0.04 1.64 1.31 1i08B1 LEU 63 HG -0.41 0.10 -0.03 -0.04 1.64 1.25 1i08B1 LEU 63 HD13 -0.19 -0.02 -0.09 -0.04 0.93 0.59 1i08B1 LEU 63 HD23 -1.32 0.01 -0.08 -0.04 0.89 -0.55 1i08B1 PRO 64 HA 0.02 0.07 0.47 -0.51 4.44 4.49 1i08B1 PRO 64 HB2 0.02 -0.07 0.03 -0.04 2.28 2.21 1i08B1 PRO 64 HB3 0.04 0.09 0.12 -0.04 2.02 2.23 1i08B1 PRO 64 HG2 -0.00 -0.08 0.09 -0.04 2.03 1.99 1i08B1 PRO 64 HG3 0.04 0.11 0.07 -0.04 2.03 2.20 1i08B1 PRO 64 HD2 -0.09 0.10 0.20 -0.04 3.68 3.85 1i08B1 PRO 64 HD3 0.09 0.19 0.18 -0.04 3.65 4.07 1i08B1 ALA 65 H 0.01 0.18 0.20 -0.55 8.40 8.25 1i08B1 ALA 65 HA -0.00 0.11 0.39 -0.75 4.34 4.09 1i08B1 ALA 65 HB3 0.01 0.02 0.12 -0.04 1.41 1.51 1i08B1 ASP 66 H 0.01 0.10 -0.26 -0.55 8.40 7.69 1i08B1 ASP 66 HA 0.01 0.09 0.51 -0.75 4.63 4.49 1i08B1 ASP 66 HB2 0.01 0.03 0.15 -0.04 2.71 2.86 1i08B1 ASP 66 HB3 0.01 -0.01 0.08 -0.04 2.70 2.73 1i08B1 LYS 67 H -0.01 0.73 -0.30 -0.55 8.42 8.28 1i08B1 LYS 67 HA 0.00 0.16 0.95 -0.75 4.32 4.67 1i08B1 LYS 67 HB2 -0.04 0.13 0.04 -0.04 1.87 1.96 1i08B1 LYS 67 HB3 -0.03 -0.01 0.03 -0.04 1.79 1.74 1i08B1 LYS 67 HG2 0.01 -0.13 -0.25 -0.04 1.46 1.05 1i08B1 LYS 67 HG3 0.01 0.02 -0.01 -0.04 1.46 1.44 1i08B1 LYS 67 HD2 0.01 0.09 0.09 -0.04 1.69 1.84 1i08B1 LYS 67 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 1i08B1 LYS 67 HE2 0.02 -0.07 -0.03 -0.04 2.99 2.86 1i08B1 LYS 67 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1i08B1 LYS 68 H -0.02 0.29 -0.07 -0.55 8.42 8.06 1i08B1 LYS 68 HA -0.05 0.08 0.32 -0.75 4.32 3.92 1i08B1 LYS 68 HB2 -0.03 0.12 -0.01 -0.04 1.87 1.91 1i08B1 LYS 68 HB3 -0.01 0.01 0.11 -0.04 1.79 1.85 1i08B1 LYS 68 HG2 -0.01 -0.06 -0.23 -0.04 1.46 1.12 1i08B1 LYS 68 HG3 -0.04 0.03 -0.06 -0.04 1.46 1.35 1i08B1 LYS 68 HD2 -0.02 0.10 -0.07 -0.04 1.69 1.66 1i08B1 LYS 68 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.56 1i08B1 LYS 68 HE2 -0.01 -0.02 -0.10 -0.04 2.99 2.82 1i08B1 LYS 68 HE3 -0.02 -0.08 -0.29 -0.04 2.99 2.57 1i08B1 THR 69 H 0.00 0.21 -0.13 -0.55 8.28 7.82 1i08B1 THR 69 HA 0.02 0.09 0.42 -0.75 4.39 4.17 1i08B1 THR 69 HB 0.02 0.01 0.05 -0.04 4.32 4.36 1i08B1 THR 69 HG23 0.04 0.01 -0.11 -0.04 1.22 1.11 1i08B1 VAL 70 H 0.02 0.18 -0.20 -0.55 8.24 7.68 1i08B1 VAL 70 HA 0.05 0.03 0.36 -0.75 4.13 3.82 1i08B1 VAL 70 HB 0.03 0.01 0.10 -0.04 2.12 2.22 1i08B1 VAL 70 HG13 0.02 0.03 0.04 -0.04 0.97 1.02 1i08B1 VAL 70 HG23 0.05 -0.00 -0.04 -0.04 0.95 0.92 1i08B1 LEU 71 H 0.01 0.52 -0.25 -0.55 8.37 8.11 1i08B1 LEU 71 HA 0.05 -0.01 0.52 -0.75 4.35 4.16 1i08B1 LEU 71 HB2 -0.03 0.16 0.06 -0.04 1.64 1.79 1i08B1 LEU 71 HB3 0.00 -0.03 -0.05 -0.04 1.64 1.52 1i08B1 LEU 71 HG 0.01 0.02 -0.01 -0.04 1.64 1.62 1i08B1 LEU 71 HD13 -0.05 0.01 -0.11 -0.04 0.93 0.74 1i08B1 LEU 71 HD23 0.08 -0.00 -0.03 -0.04 0.89 0.89 1i08B1 ARG 72 H 0.01 0.54 -0.11 -0.55 8.46 8.35 1i08B1 ARG 72 HA -0.01 0.02 0.40 -0.75 4.34 4.00 1i08B1 ARG 72 HB2 -0.00 0.05 0.11 -0.04 1.90 2.02 1i08B1 ARG 72 HB3 0.02 0.06 0.22 -0.04 1.80 2.06 1i08B1 ARG 72 HG2 0.03 -0.03 -0.33 -0.04 1.67 1.30 1i08B1 ARG 72 HG3 -0.00 -0.03 -0.01 -0.04 1.67 1.59 1i08B1 ARG 72 HD2 0.01 0.00 -0.05 -0.04 3.22 3.14 1i08B1 ARG 72 HD3 0.03 -0.03 -0.04 -0.04 3.22 3.14 1i08B1 ASN 73 H 0.04 0.57 -0.17 -0.55 8.53 8.43 1i08B1 ASN 73 HA 0.05 0.02 0.41 -0.75 4.76 4.49 1i08B1 ASN 73 HB2 0.09 0.11 0.13 -0.04 2.88 3.17 1i08B1 ASN 73 HB3 0.14 -0.06 -0.02 -0.04 2.79 2.81 1i08B1 ASN 73 HD21 0.08 -0.03 -0.04 -0.04 7.03 7.00 1i08B1 ASN 73 HD22 0.10 -0.01 -0.05 -0.04 7.74 7.74 1i08B1 ASN 74 H 0.06 0.59 -0.01 -0.55 8.53 8.62 1i08B1 ASN 74 HA 0.05 0.06 0.75 -0.75 4.76 4.87 1i08B1 ASN 74 HB2 0.11 0.12 0.08 -0.04 2.88 3.15 1i08B1 ASN 74 HB3 0.17 0.15 0.10 -0.04 2.79 3.16 1i08B1 ASN 74 HD21 0.12 -0.08 0.01 -0.04 7.03 7.04 1i08B1 ASN 74 HD22 0.09 0.43 0.14 -0.04 7.74 8.36 1i08B1 ALA 75 H 0.05 0.56 0.12 -0.55 8.40 8.58 1i08B1 ALA 75 HA 0.09 0.03 0.49 -0.75 4.34 4.19 1i08B1 ALA 75 HB3 0.06 0.05 0.07 -0.04 1.41 1.55 1i08B1 GLY 76 H -0.03 0.33 -0.40 -0.55 8.43 7.78 1i08B1 GLY 76 HA2 -0.12 -0.06 0.40 -0.51 4.01 3.72 1i08B1 GLY 76 HA3 -0.09 0.38 0.33 -0.51 4.01 4.12 1i08B1 GLY 77 H -0.21 0.36 -0.30 -0.55 8.43 7.73 1i08B1 GLY 77 HA2 -0.33 -0.01 0.37 -0.51 4.01 3.53 1i08B1 GLY 77 HA3 -0.98 0.04 0.33 -0.51 4.01 2.89 1i08B1 HIS 78 H 0.05 0.53 -0.33 -0.55 8.41 8.11 1i08B1 HIS 78 HA 0.13 0.00 0.41 -0.75 4.63 4.42 1i08B1 HIS 78 HB2 0.12 0.02 -0.02 -0.04 3.26 3.34 1i08B1 HIS 78 HB3 -0.08 0.09 0.14 -0.04 3.20 3.31 1i08B1 HIS 78 HD2 -0.85 -0.01 -0.03 -0.04 6.97 6.04 1i08B1 HIS 78 HE1 0.14 0.11 0.02 -0.04 7.75 7.97 1i08B1 ALA 79 H -0.14 0.68 -0.11 -0.55 8.40 8.29 1i08B1 ALA 79 HA -0.33 -0.03 0.38 -0.75 4.34 3.61 1i08B1 ALA 79 HB3 -0.20 0.01 -0.01 -0.04 1.41 1.18 1i08B1 ASN 80 H -0.29 0.75 -0.13 -0.55 8.53 8.31 1i08B1 ASN 80 HA -0.38 0.00 0.34 -0.75 4.76 3.96 1i08B1 ASN 80 HB2 -0.66 0.07 0.06 -0.04 2.88 2.30 1i08B1 ASN 80 HB3 -2.21 -0.09 -0.09 -0.04 2.79 0.36 1i08B1 ASN 80 HD21 -0.28 0.15 -0.56 -0.04 7.03 6.30 1i08B1 ASN 80 HD22 -0.58 -0.12 -0.19 -0.04 7.74 6.81 1i08B1 HIS 81 H -0.20 0.59 -0.14 -0.55 8.41 8.12 1i08B1 HIS 81 HA -0.39 -0.01 0.47 -0.75 4.63 3.95 1i08B1 HIS 81 HB2 -0.91 0.16 0.14 -0.04 3.26 2.61 1i08B1 HIS 81 HB3 -0.70 -0.05 0.03 -0.04 3.20 2.44 1i08B1 HIS 81 HD2 -0.50 -0.02 -0.02 -0.04 6.97 6.39 1i08B1 HIS 81 HE1 -0.07 -0.04 -0.02 -0.04 7.75 7.58 1i08B1 SER 82 H -0.17 0.53 -0.21 -0.55 8.46 8.07 1i08B1 SER 82 HA 0.32 0.02 0.42 -0.75 4.49 4.49 1i08B1 SER 82 HB2 -0.14 0.10 0.16 -0.04 3.95 4.04 1i08B1 SER 82 HB3 0.03 -0.06 0.02 -0.04 3.93 3.88 1i08B1 LEU 83 H -0.12 0.46 -0.23 -0.55 8.37 7.93 1i08B1 LEU 83 HA 0.02 0.02 0.40 -0.75 4.35 4.04 1i08B1 LEU 83 HB2 -0.06 0.03 0.06 -0.04 1.64 1.63 1i08B1 LEU 83 HB3 -0.04 0.14 0.09 -0.04 1.64 1.79 1i08B1 LEU 83 HG 0.03 0.00 -0.07 -0.04 1.64 1.56 1i08B1 LEU 83 HD13 0.06 -0.01 -0.17 -0.04 0.93 0.77 1i08B1 LEU 83 HD23 0.16 -0.02 -0.35 -0.04 0.89 0.63 1i08B1 PHE 84 H -0.06 0.45 -0.19 -0.55 8.34 7.98 1i08B1 PHE 84 HA -0.00 0.01 0.35 -0.75 4.62 4.22 1i08B1 PHE 84 HB2 -0.08 0.10 0.10 -0.04 3.15 3.23 1i08B1 PHE 84 HB3 -0.77 0.08 0.16 -0.04 3.06 2.49 1i08B1 PHE 84 HD2 -0.46 0.07 -0.01 -0.04 7.28 6.84 1i08B1 PHE 84 HE2 0.06 0.02 0.06 -0.04 7.38 7.48 1i08B1 PHE 84 HZ 0.19 0.03 0.03 -0.04 7.32 7.53 1i08B1 TRP 85 H -0.32 0.59 -0.10 -0.55 7.97 7.60 1i08B1 TRP 85 HA 0.04 -0.02 0.38 -0.75 4.62 4.26 1i08B1 TRP 85 HB2 0.04 0.10 0.10 -0.04 3.23 3.43 1i08B1 TRP 85 HB3 -0.08 -0.08 0.05 -0.04 3.23 3.07 1i08B1 TRP 85 HD1 0.25 0.00 -0.05 -0.04 7.22 7.39 1i08B1 TRP 85 HE1 1.04 -0.05 -0.09 -0.04 10.20 11.06 1i08B1 TRP 85 HE3 0.12 0.02 -0.04 -0.04 7.59 7.65 1i08B1 TRP 85 HZ2 0.21 0.02 -0.13 -0.04 7.44 7.49 1i08B1 TRP 85 HZ3 0.29 -0.04 -0.04 -0.04 7.13 7.30 1i08B1 TRP 85 HH2 -0.38 -0.09 -0.14 -0.04 7.19 6.54 1i08B1 LYS 86 H 0.19 0.37 -0.22 -0.55 8.42 8.20 1i08B1 LYS 86 HA 0.15 0.05 0.54 -0.75 4.32 4.31 1i08B1 LYS 86 HB2 0.09 0.13 0.12 -0.04 1.87 2.18 1i08B1 LYS 86 HB3 0.08 -0.09 0.10 -0.04 1.79 1.84 1i08B1 LYS 86 HG2 0.09 -0.05 0.07 -0.04 1.46 1.53 1i08B1 LYS 86 HG3 0.14 0.10 0.09 -0.04 1.46 1.75 1i08B1 LYS 86 HD2 0.08 0.03 0.01 -0.04 1.69 1.76 1i08B1 LYS 86 HD3 0.07 -0.06 0.03 -0.04 1.68 1.68 1i08B1 LYS 86 HE2 0.06 -0.03 0.02 -0.04 2.99 3.01 1i08B1 LYS 86 HE3 0.09 0.03 0.02 -0.04 2.99 3.09 1i08B1 GLY 87 H 0.06 0.39 -0.40 -0.55 8.43 7.93 1i08B1 GLY 87 HA2 -0.00 0.01 0.65 -0.51 4.01 4.16 1i08B1 GLY 87 HA3 0.02 -0.02 0.40 -0.51 4.01 3.89 1i08B1 LEU 88 H 0.06 0.40 -0.40 -0.55 8.37 7.88 1i08B1 LEU 88 HA -0.21 0.26 1.15 -0.75 4.35 4.80 1i08B1 LEU 88 HB2 0.04 0.06 0.11 -0.04 1.64 1.81 1i08B1 LEU 88 HB3 -0.20 -0.08 0.03 -0.04 1.64 1.35 1i08B1 LEU 88 HG -0.37 0.27 -0.12 -0.04 1.64 1.38 1i08B1 LEU 88 HD13 -0.20 -0.05 -0.06 -0.04 0.93 0.58 1i08B1 LEU 88 HD23 -0.13 -0.00 -0.08 -0.04 0.89 0.64 1i08B1 LYS 89 H -0.25 0.87 0.17 -0.55 8.42 8.65 1i08B1 LYS 89 HA -0.25 -0.03 0.40 -0.75 4.32 3.69 1i08B1 LYS 89 HB2 -0.03 0.31 -0.00 -0.04 1.87 2.10 1i08B1 LYS 89 HB3 -0.07 -0.19 -0.15 -0.04 1.79 1.34 1i08B1 LYS 89 HG2 -0.05 0.23 -0.07 -0.04 1.46 1.53 1i08B1 LYS 89 HG3 -0.04 -0.02 0.12 -0.04 1.46 1.48 1i08B1 LYS 89 HD2 0.04 0.04 0.02 -0.04 1.69 1.74 1i08B1 LYS 89 HD3 0.01 -0.15 -0.06 -0.04 1.68 1.44 1i08B1 LYS 89 HE2 0.01 0.08 -0.00 -0.04 2.99 3.03 1i08B1 LYS 89 HE3 0.02 0.01 0.03 -0.04 2.99 3.01 1i08B1 LYS 90 H -0.13 0.12 0.17 -0.55 8.42 8.02 1i08B1 LYS 90 HA -0.10 0.29 0.80 -0.75 4.32 4.56 1i08B1 LYS 90 HB2 -0.04 -0.02 0.16 -0.04 1.87 1.93 1i08B1 LYS 90 HB3 -0.00 -0.03 0.15 -0.04 1.79 1.86 1i08B1 LYS 90 HG2 0.03 0.08 0.06 -0.04 1.46 1.58 1i08B1 LYS 90 HG3 -0.09 -0.09 0.09 -0.04 1.46 1.33 1i08B1 LYS 90 HD2 0.04 -0.00 -0.06 -0.04 1.69 1.63 1i08B1 LYS 90 HD3 -0.02 0.11 0.15 -0.04 1.68 1.88 1i08B1 LYS 90 HE2 0.04 -0.08 0.05 -0.04 2.99 2.95 1i08B1 LYS 90 HE3 0.15 -0.05 0.03 -0.04 2.99 3.09 1i08B1 GLY 91 H -0.02 0.23 0.23 -0.55 8.43 8.33 1i08B1 GLY 91 HA2 0.01 0.01 0.37 -0.51 4.01 3.89 1i08B1 GLY 91 HA3 0.01 0.07 0.46 -0.51 4.01 4.03 1i08B1 THR 92 H 0.02 0.20 -0.18 -0.55 8.28 7.76 1i08B1 THR 92 HA 0.07 0.16 0.72 -0.75 4.39 4.59 1i08B1 THR 92 HB 0.16 -0.14 0.10 -0.04 4.32 4.40 1i08B1 THR 92 HG23 0.01 0.03 -0.14 -0.04 1.22 1.08 1i08B1 THR 93 H 0.11 0.17 0.13 -0.55 8.28 8.14 1i08B1 THR 93 HA 0.06 0.21 0.90 -0.75 4.39 4.81 1i08B1 THR 93 HB -0.01 -0.05 0.01 -0.04 4.32 4.22 1i08B1 THR 93 HG23 -0.08 0.04 -0.12 -0.04 1.22 1.01 1i08B1 LEU 94 H -0.47 0.19 0.11 -0.55 8.37 7.66 1i08B1 LEU 94 HA -0.55 0.03 0.49 -0.75 4.35 3.56 1i08B1 LEU 94 HB2 -2.37 0.06 0.08 -0.04 1.64 -0.63 1i08B1 LEU 94 HB3 -0.78 0.00 0.15 -0.04 1.64 0.98 1i08B1 LEU 94 HG -0.53 -0.04 -0.22 -0.04 1.64 0.80 1i08B1 LEU 94 HD13 -0.77 -0.00 -0.08 -0.04 0.93 0.03 1i08B1 LEU 94 HD23 -0.85 0.01 -0.04 -0.04 0.89 -0.03 1i08B1 GLN 95 H -0.19 0.24 0.26 -0.55 8.47 8.23 1i08B1 GLN 95 HA -0.16 0.11 0.52 -0.75 4.36 4.08 1i08B1 GLN 95 HB2 -0.07 -0.12 0.14 -0.04 2.15 2.06 1i08B1 GLN 95 HB3 -0.10 0.17 -0.26 -0.04 2.02 1.79 1i08B1 GLN 95 HG2 -0.05 0.15 -0.08 -0.04 2.40 2.38 1i08B1 GLN 95 HG3 -0.03 -0.06 -0.24 -0.04 2.39 2.02 1i08B1 GLN 95 HE21 0.00 0.01 -0.02 -0.04 6.97 6.93 1i08B1 GLN 95 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.62 1i08B1 GLY 96 H -0.07 0.18 0.14 -0.55 8.43 8.14 1i08B1 GLY 96 HA2 -0.03 0.11 0.35 -0.51 4.01 3.94 1i08B1 GLY 96 HA3 -0.02 0.08 0.45 -0.51 4.01 4.01 1i08B1 ASP 97 H 0.02 0.21 0.20 -0.55 8.40 8.27 1i08B1 ASP 97 HA -0.00 0.07 0.40 -0.75 4.63 4.35 1i08B1 ASP 97 HB2 0.16 0.03 0.12 -0.04 2.71 2.98 1i08B1 ASP 97 HB3 0.22 0.08 0.02 -0.04 2.70 2.99 1i08B1 LEU 98 H -0.10 0.18 -0.07 -0.55 8.37 7.82 1i08B1 LEU 98 HA -0.89 0.12 0.38 -0.75 4.35 3.21 1i08B1 LEU 98 HB2 -0.21 0.05 0.09 -0.04 1.64 1.54 1i08B1 LEU 98 HB3 -0.17 0.04 0.10 -0.04 1.64 1.56 1i08B1 LEU 98 HG -0.27 -0.05 -0.27 -0.04 1.64 1.02 1i08B1 LEU 98 HD13 -0.46 0.01 -0.04 -0.04 0.93 0.40 1i08B1 LEU 98 HD23 0.16 0.02 -0.20 -0.04 0.89 0.83 1i08B1 LYS 99 H -0.20 0.31 -0.41 -0.55 8.42 7.57 1i08B1 LYS 99 HA -0.30 0.03 0.30 -0.75 4.32 3.60 1i08B1 LYS 99 HB2 -0.27 -0.04 -0.21 -0.04 1.87 1.31 1i08B1 LYS 99 HB3 -0.16 0.12 -0.15 -0.04 1.79 1.56 1i08B1 LYS 99 HG2 -0.15 0.00 -0.29 -0.04 1.46 0.98 1i08B1 LYS 99 HG3 -0.23 -0.06 -0.05 -0.04 1.46 1.08 1i08B1 LYS 99 HD2 -0.21 0.17 -0.13 -0.04 1.69 1.48 1i08B1 LYS 99 HD3 -0.14 -0.02 -0.06 -0.04 1.68 1.42 1i08B1 LYS 99 HE2 -0.11 -0.01 -0.05 -0.04 2.99 2.78 1i08B1 LYS 99 HE3 -0.16 -0.07 -0.02 -0.04 2.99 2.69 1i08B1 ALA 100 H -0.12 0.41 -0.28 -0.55 8.40 7.86 1i08B1 ALA 100 HA -0.07 0.01 0.36 -0.75 4.34 3.89 1i08B1 ALA 100 HB3 -0.04 0.04 0.05 -0.04 1.41 1.42 1i08B1 ALA 101 H -0.16 0.61 -0.15 -0.55 8.40 8.15 1i08B1 ALA 101 HA -0.02 0.04 0.42 -0.75 4.34 4.02 1i08B1 ALA 101 HB3 -0.16 0.03 0.08 -0.04 1.41 1.33 1i08B1 ILE 102 H -0.18 0.51 -0.25 -0.55 8.25 7.78 1i08B1 ILE 102 HA 0.10 0.05 0.40 -0.75 4.18 3.98 1i08B1 ILE 102 HB -0.22 0.08 0.10 -0.04 1.89 1.81 1i08B1 ILE 102 HG12 -0.35 -0.02 -0.05 -0.04 1.49 1.03 1i08B1 ILE 102 HG13 -0.30 0.17 -0.00 -0.04 1.21 1.04 1i08B1 ILE 102 HG23 -0.14 -0.03 -0.26 -0.04 0.93 0.46 1i08B1 ILE 102 HD13 -0.59 -0.03 -0.11 -0.04 0.88 0.11 1i08B1 GLU 103 H -0.07 0.62 -0.13 -0.55 8.60 8.47 1i08B1 GLU 103 HA 0.03 -0.13 0.04 -0.75 4.29 3.48 1i08B1 GLU 103 HB2 -0.04 0.13 0.04 -0.04 2.09 2.18 1i08B1 GLU 103 HB3 -0.02 0.06 -0.07 -0.04 1.99 1.91 1i08B1 GLU 103 HG2 -0.05 -0.26 -0.02 -0.04 2.34 1.96 1i08B1 GLU 103 HG3 -0.09 0.34 0.05 -0.04 2.34 2.60 1i08B1 ARG 104 H -0.03 0.42 -0.45 -0.55 8.46 7.85 1i08B1 ARG 104 HA -0.02 0.02 0.42 -0.75 4.34 4.01 1i08B1 ARG 104 HB2 -0.02 0.04 0.10 -0.04 1.90 1.98 1i08B1 ARG 104 HB3 -0.03 0.14 0.21 -0.04 1.80 2.07 1i08B1 ARG 104 HG2 -0.03 0.01 -0.22 -0.04 1.67 1.39 1i08B1 ARG 104 HG3 -0.02 -0.05 0.02 -0.04 1.67 1.58 1i08B1 ARG 104 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1i08B1 ARG 104 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 1i08B1 ASP 105 H -0.10 0.54 0.00 -0.55 8.40 8.30 1i08B1 ASP 105 HA -0.18 0.13 0.71 -0.75 4.63 4.54 1i08B1 ASP 105 HB2 -0.52 0.01 0.13 -0.04 2.71 2.29 1i08B1 ASP 105 HB3 -0.53 0.07 0.19 -0.04 2.70 2.39 1i08B1 PHE 106 H 0.04 0.45 -0.17 -0.55 8.34 8.10 1i08B1 PHE 106 HA 0.07 0.23 0.95 -0.75 4.62 5.12 1i08B1 PHE 106 HB2 0.08 0.10 0.02 -0.04 3.15 3.31 1i08B1 PHE 106 HB3 0.14 -0.15 0.06 -0.04 3.06 3.07 1i08B1 PHE 106 HD2 0.05 0.02 0.00 -0.04 7.28 7.32 1i08B1 PHE 106 HE2 0.08 -0.05 -0.09 -0.04 7.38 7.29 1i08B1 PHE 106 HZ 0.24 -0.10 -0.40 -0.04 7.32 7.02 1i08B1 GLY 107 H 0.05 0.39 -0.20 -0.55 8.43 8.12 1i08B1 GLY 107 HA2 0.03 0.08 0.43 -0.51 4.01 4.04 1i08B1 GLY 107 HA3 0.06 0.06 0.63 -0.51 4.01 4.25 1i08B1 SER 108 H 0.13 0.35 -0.59 -0.55 8.46 7.80 1i08B1 SER 108 HA 0.00 0.12 0.46 -0.75 4.49 4.32 1i08B1 SER 108 HB2 -0.02 -0.10 0.15 -0.04 3.95 3.94 1i08B1 SER 108 HB3 0.01 0.30 -0.11 -0.04 3.93 4.08 1i08B1 VAL 109 H -0.05 0.23 0.12 -0.55 8.24 7.99 1i08B1 VAL 109 HA -0.01 0.11 0.37 -0.75 4.13 3.85 1i08B1 VAL 109 HB -0.13 0.00 0.11 -0.04 2.12 2.06 1i08B1 VAL 109 HG13 -0.20 0.02 -0.07 -0.04 0.97 0.67 1i08B1 VAL 109 HG23 -0.18 0.02 0.03 -0.04 0.95 0.78 1i08B1 ASP 110 H -0.06 0.09 -0.14 -0.55 8.40 7.75 1i08B1 ASP 110 HA -0.15 0.11 0.40 -0.75 4.63 4.23 1i08B1 ASP 110 HB2 -0.04 -0.00 0.03 -0.04 2.71 2.65 1i08B1 ASP 110 HB3 -0.06 0.07 -0.02 -0.04 2.70 2.64 1i08B1 ASN 111 H 0.02 0.08 -0.31 -0.55 8.53 7.77 1i08B1 ASN 111 HA 0.02 0.05 0.41 -0.75 4.76 4.49 1i08B1 ASN 111 HB2 0.14 0.08 0.15 -0.04 2.88 3.20 1i08B1 ASN 111 HB3 0.14 0.06 0.08 -0.04 2.79 3.02 1i08B1 ASN 111 HD21 0.03 0.00 -0.01 -0.04 7.03 7.01 1i08B1 ASN 111 HD22 0.04 -0.02 0.02 -0.04 7.74 7.74 1i08B1 PHE 112 H 0.12 0.39 -0.21 -0.55 8.34 8.08 1i08B1 PHE 112 HA -0.54 0.06 0.37 -0.75 4.62 3.75 1i08B1 PHE 112 HB2 -0.44 0.03 0.04 -0.04 3.15 2.74 1i08B1 PHE 112 HB3 -0.21 0.09 0.15 -0.04 3.06 3.05 1i08B1 PHE 112 HD2 -0.77 0.02 -0.05 -0.04 7.28 6.44 1i08B1 PHE 112 HE2 0.21 0.01 -0.11 -0.04 7.38 7.45 1i08B1 PHE 112 HZ 0.05 0.02 -0.13 -0.04 7.32 7.21 1i08B1 LYS 113 H -0.23 0.57 -0.11 -0.55 8.42 8.10 1i08B1 LYS 113 HA -0.57 0.01 0.36 -0.75 4.32 3.36 1i08B1 LYS 113 HB2 -0.37 0.07 0.16 -0.04 1.87 1.69 1i08B1 LYS 113 HB3 -0.52 -0.01 -0.03 -0.04 1.79 1.18 1i08B1 LYS 113 HG2 -2.16 -0.02 0.02 -0.04 1.46 -0.74 1i08B1 LYS 113 HG3 -0.59 0.09 0.04 -0.04 1.46 0.95 1i08B1 LYS 113 HD2 -0.57 -0.05 -0.05 -0.04 1.69 0.99 1i08B1 LYS 113 HD3 -1.30 0.02 -0.01 -0.04 1.68 0.34 1i08B1 LYS 113 HE2 -1.35 0.02 0.00 -0.04 2.99 1.63 1i08B1 LYS 113 HE3 -0.50 -0.05 -0.03 -0.04 2.99 2.37 1i08B1 ALA 114 H -0.11 0.55 -0.22 -0.55 8.40 8.07 1i08B1 ALA 114 HA 0.02 -0.01 0.41 -0.75 4.34 4.00 1i08B1 ALA 114 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1i08B1 GLU 115 H -0.05 0.62 -0.10 -0.55 8.60 8.52 1i08B1 GLU 115 HA 0.03 0.00 0.43 -0.75 4.29 4.00 1i08B1 GLU 115 HB2 0.07 0.07 0.13 -0.04 2.09 2.32 1i08B1 GLU 115 HB3 -0.07 0.09 0.16 -0.04 1.99 2.13 1i08B1 GLU 115 HG2 0.27 -0.01 0.02 -0.04 2.34 2.57 1i08B1 GLU 115 HG3 0.12 -0.03 -0.06 -0.04 2.34 2.33 1i08B1 PHE 116 H -0.09 0.66 -0.10 -0.55 8.34 8.27 1i08B1 PHE 116 HA -0.04 0.02 0.39 -0.75 4.62 4.24 1i08B1 PHE 116 HB2 -0.54 0.03 0.02 -0.04 3.15 2.62 1i08B1 PHE 116 HB3 0.04 0.07 0.08 -0.04 3.06 3.21 1i08B1 PHE 116 HD2 0.02 0.03 -0.22 -0.04 7.28 7.08 1i08B1 PHE 116 HE2 -0.15 -0.02 -0.30 -0.04 7.38 6.87 1i08B1 PHE 116 HZ -0.18 -0.01 -0.21 -0.04 7.32 6.88 1i08B1 GLU 117 H 0.21 0.70 -0.09 -0.55 8.60 8.88 1i08B1 GLU 117 HA 0.01 -0.01 0.37 -0.75 4.29 3.91 1i08B1 GLU 117 HB2 0.13 0.13 0.15 -0.04 2.09 2.45 1i08B1 GLU 117 HB3 0.07 -0.06 -0.03 -0.04 1.99 1.93 1i08B1 GLU 117 HG2 0.24 -0.05 -0.05 -0.04 2.34 2.44 1i08B1 GLU 117 HG3 0.66 0.09 0.03 -0.04 2.34 3.08 1i08B1 LYS 118 H -0.00 0.51 -0.29 -0.55 8.42 8.08 1i08B1 LYS 118 HA -0.03 -0.00 0.40 -0.75 4.32 3.93 1i08B1 LYS 118 HB2 -0.00 0.15 0.14 -0.04 1.87 2.12 1i08B1 LYS 118 HB3 -0.00 -0.06 -0.00 -0.04 1.79 1.69 1i08B1 LYS 118 HG2 0.01 -0.09 0.02 -0.04 1.46 1.35 1i08B1 LYS 118 HG3 0.01 0.43 0.13 -0.04 1.46 1.99 1i08B1 LYS 118 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.62 1i08B1 LYS 118 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 1i08B1 LYS 118 HE2 0.02 -0.02 -0.14 -0.04 2.99 2.81 1i08B1 LYS 118 HE3 0.03 -0.03 -0.07 -0.04 2.99 2.88 1i08B1 ALA 119 H -0.10 0.50 -0.17 -0.55 8.40 8.09 1i08B1 ALA 119 HA -0.06 0.02 0.35 -0.75 4.34 3.90 1i08B1 ALA 119 HB3 -0.13 0.02 -0.01 -0.04 1.41 1.24 1i08B1 ALA 120 H -0.33 0.56 -0.18 -0.55 8.40 7.89 1i08B1 ALA 120 HA -0.30 0.02 0.34 -0.75 4.34 3.65 1i08B1 ALA 120 HB3 -0.44 -0.01 0.01 -0.04 1.41 0.94 1i08B1 ALA 121 H -0.13 0.51 -0.23 -0.55 8.40 8.00 1i08B1 ALA 121 HA -0.11 0.05 0.51 -0.75 4.34 4.04 1i08B1 ALA 121 HB3 -0.06 -0.03 0.06 -0.04 1.41 1.34 1i08B1 SER 122 H -0.06 0.48 -0.22 -0.55 8.46 8.11 1i08B1 SER 122 HA 0.01 0.05 0.50 -0.75 4.49 4.29 1i08B1 SER 122 HB2 -0.00 -0.11 0.09 -0.04 3.95 3.90 1i08B1 SER 122 HB3 -0.01 -0.04 0.06 -0.04 3.93 3.90 1i08B1 ARG 123 H -0.06 0.25 -0.58 -0.55 8.46 7.52 1i08B1 ARG 123 HA 0.01 -0.03 0.43 -0.75 4.34 4.00 1i08B1 ARG 123 HB2 -0.05 0.01 -0.04 -0.04 1.90 1.78 1i08B1 ARG 123 HB3 -0.10 0.12 0.00 -0.04 1.80 1.78 1i08B1 ARG 123 HG2 -0.07 -0.11 -0.25 -0.04 1.67 1.21 1i08B1 ARG 123 HG3 -0.11 0.03 -0.54 -0.04 1.67 1.01 1i08B1 ARG 123 HD2 -0.03 0.02 -0.29 -0.04 3.22 2.87 1i08B1 ARG 123 HD3 -0.01 0.05 -0.27 -0.04 3.22 2.95 1i08B1 PHE 124 H 0.14 0.13 0.17 -0.55 8.34 8.22 1i08B1 PHE 124 HA -0.07 0.08 0.52 -0.75 4.62 4.39 1i08B1 PHE 124 HB2 -0.04 0.09 0.09 -0.04 3.15 3.25 1i08B1 PHE 124 HB3 -0.05 -0.05 0.11 -0.04 3.06 3.03 1i08B1 PHE 124 HD2 -0.05 0.03 -0.06 -0.04 7.28 7.16 1i08B1 PHE 124 HE2 -0.04 -0.02 -0.00 -0.04 7.38 7.27 1i08B1 PHE 124 HZ -0.04 -0.03 0.01 -0.04 7.32 7.22 1i08B1 GLY 125 H -0.67 0.11 0.19 -0.55 8.43 7.51 1i08B1 GLY 125 HA2 -0.50 -0.06 0.35 -0.51 4.01 3.29 1i08B1 GLY 125 HA3 -0.33 0.09 0.73 -0.51 4.01 3.99 1i08B1 SER 126 H -0.45 0.06 0.20 -0.55 8.46 7.72 1i08B1 SER 126 HA -0.71 0.15 0.65 -0.75 4.49 3.83 1i08B1 SER 126 HB2 -1.12 -0.04 0.15 -0.04 3.95 2.89 1i08B1 SER 126 HB3 -3.13 0.00 0.12 -0.04 3.93 0.88 1i08B1 GLY 127 H -0.38 0.14 0.09 -0.55 8.43 7.73 1i08B1 GLY 127 HA2 0.28 0.09 0.24 -0.51 4.01 4.11 1i08B1 GLY 127 HA3 0.01 0.28 0.53 -0.51 4.01 4.31 1i08B1 TRP 128 H 0.27 0.57 0.26 -0.55 7.97 8.52 1i08B1 TRP 128 HA -0.35 0.17 1.00 -0.75 4.62 4.68 1i08B1 TRP 128 HB2 -0.05 -0.00 -0.07 -0.04 3.23 3.07 1i08B1 TRP 128 HB3 -1.36 0.02 -0.07 -0.04 3.23 1.77 1i08B1 TRP 128 HD1 0.18 0.13 -0.35 -0.04 7.22 7.14 1i08B1 TRP 128 HE1 -0.20 -0.02 -0.07 -0.04 10.20 9.88 1i08B1 TRP 128 HE3 -1.11 0.00 -0.39 -0.04 7.59 6.04 1i08B1 TRP 128 HZ2 -1.18 -0.01 -0.11 -0.04 7.44 6.10 1i08B1 TRP 128 HZ3 -0.77 0.04 -0.23 -0.04 7.13 6.13 1i08B1 TRP 128 HH2 -1.14 0.00 -0.20 -0.04 7.19 5.80 1i08B1 ALA 129 H -0.44 0.48 0.34 -0.55 8.40 8.23 1i08B1 ALA 129 HA -0.17 0.21 0.95 -0.75 4.34 4.57 1i08B1 ALA 129 HB3 -0.64 0.00 0.02 -0.04 1.41 0.75 1i08B1 TRP 130 H 0.24 1.00 0.42 -0.55 7.97 9.08 1i08B1 TRP 130 HA 0.32 0.24 1.22 -0.75 4.62 5.65 1i08B1 TRP 130 HB2 0.11 -0.05 -0.17 -0.04 3.23 3.08 1i08B1 TRP 130 HB3 0.11 0.01 -0.09 -0.04 3.23 3.22 1i08B1 TRP 130 HD1 0.07 0.04 -0.43 -0.04 7.22 6.85 1i08B1 TRP 130 HE1 0.04 0.06 -0.23 -0.04 10.20 10.03 1i08B1 TRP 130 HE3 0.01 0.08 -0.24 -0.04 7.59 7.40 1i08B1 TRP 130 HZ2 -0.76 0.16 -0.12 -0.04 7.44 6.68 1i08B1 TRP 130 HZ3 -0.22 0.02 -0.19 -0.04 7.13 6.69 1i08B1 TRP 130 HH2 -0.90 -0.00 -0.10 -0.04 7.19 6.14 1i08B1 LEU 131 H 0.53 0.57 0.30 -0.55 8.37 9.23 1i08B1 LEU 131 HA 0.49 0.24 0.89 -0.75 4.35 5.21 1i08B1 LEU 131 HB2 0.51 0.00 0.00 -0.04 1.64 2.11 1i08B1 LEU 131 HB3 0.34 -0.08 0.21 -0.04 1.64 2.06 1i08B1 LEU 131 HG 0.25 0.01 -0.23 -0.04 1.64 1.63 1i08B1 LEU 131 HD13 0.39 0.04 -0.07 -0.04 0.93 1.24 1i08B1 LEU 131 HD23 0.07 -0.02 -0.10 -0.04 0.89 0.80 1i08B1 VAL 132 H 0.30 0.73 0.25 -0.55 8.24 8.97 1i08B1 VAL 132 HA 0.14 0.27 1.03 -0.75 4.13 4.82 1i08B1 VAL 132 HB 0.07 -0.08 -0.34 -0.04 2.12 1.72 1i08B1 VAL 132 HG13 0.04 -0.02 -0.49 -0.04 0.97 0.46 1i08B1 VAL 132 HG23 0.14 0.06 -0.20 -0.04 0.95 0.92 1i08B1 LEU 133 H 0.18 0.56 0.20 -0.55 8.37 8.75 1i08B1 LEU 133 HA 0.18 0.22 0.78 -0.75 4.35 4.77 1i08B1 LEU 133 HB2 0.29 -0.00 -0.05 -0.04 1.64 1.83 1i08B1 LEU 133 HB3 0.27 -0.02 0.18 -0.04 1.64 2.03 1i08B1 LEU 133 HG 0.07 -0.02 -0.33 -0.04 1.64 1.32 1i08B1 LEU 133 HD13 0.19 0.02 -0.38 -0.04 0.93 0.73 1i08B1 LEU 133 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.81 1i08B1 LYS 134 H 0.10 0.80 0.09 -0.55 8.42 8.86 1i08B1 LYS 134 HA 0.06 0.08 0.85 -0.75 4.32 4.55 1i08B1 LYS 134 HB2 0.06 0.06 0.13 -0.04 1.87 2.08 1i08B1 LYS 134 HB3 0.04 -0.03 0.04 -0.04 1.79 1.80 1i08B1 LYS 134 HG2 0.05 -0.01 -0.22 -0.04 1.46 1.24 1i08B1 LYS 134 HG3 0.08 -0.01 -0.24 -0.04 1.46 1.25 1i08B1 LYS 134 HD2 0.06 0.00 -0.09 -0.04 1.69 1.63 1i08B1 LYS 134 HD3 0.04 -0.04 -0.08 -0.04 1.68 1.55 1i08B1 LYS 134 HE2 0.04 0.06 -0.09 -0.04 2.99 2.96 1i08B1 LYS 134 HE3 0.08 0.01 -0.09 -0.04 2.99 2.95 1i08B1 GLY 135 H 0.03 0.27 -0.08 -0.55 8.43 8.11 1i08B1 GLY 135 HA2 -0.00 0.06 0.34 -0.51 4.01 3.90 1i08B1 GLY 135 HA3 0.01 0.05 0.60 -0.51 4.01 4.16 1i08B1 ASP 136 H 0.02 0.18 0.23 -0.55 8.40 8.28 1i08B1 ASP 136 HA 0.01 0.25 0.88 -0.75 4.63 5.02 1i08B1 ASP 136 HB2 0.01 -0.00 0.11 -0.04 2.71 2.79 1i08B1 ASP 136 HB3 -0.00 0.00 -0.04 -0.04 2.70 2.61 1i08B1 LYS 137 H 0.04 0.29 -0.00 -0.55 8.42 8.19 1i08B1 LYS 137 HA 0.03 0.20 0.98 -0.75 4.32 4.77 1i08B1 LYS 137 HB2 0.02 0.02 0.08 -0.04 1.87 1.94 1i08B1 LYS 137 HB3 -0.03 0.11 0.05 -0.04 1.79 1.89 1i08B1 LYS 137 HG2 -0.01 0.06 -0.07 -0.04 1.46 1.40 1i08B1 LYS 137 HG3 0.01 -0.13 -0.09 -0.04 1.46 1.20 1i08B1 LYS 137 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1i08B1 LYS 137 HD3 -0.02 0.06 0.02 -0.04 1.68 1.69 1i08B1 LYS 137 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 1i08B1 LYS 137 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.90 1i08B1 LEU 138 H -0.02 0.14 0.17 -0.55 8.37 8.13 1i08B1 LEU 138 HA 0.18 0.31 0.85 -0.75 4.35 4.93 1i08B1 LEU 138 HB2 0.04 -0.03 0.06 -0.04 1.64 1.67 1i08B1 LEU 138 HB3 0.32 0.00 -0.04 -0.04 1.64 1.89 1i08B1 LEU 138 HG 0.19 -0.00 -0.13 -0.04 1.64 1.66 1i08B1 LEU 138 HD13 -0.06 -0.01 -0.21 -0.04 0.93 0.62 1i08B1 LEU 138 HD23 0.31 0.01 -0.18 -0.04 0.89 1.00 1i08B1 ALA 139 H 0.28 0.60 0.35 -0.55 8.40 9.08 1i08B1 ALA 139 HA 0.38 0.13 0.72 -0.75 4.34 4.82 1i08B1 ALA 139 HB3 0.16 0.02 -0.11 -0.04 1.41 1.44 1i08B1 VAL 140 H 0.38 0.20 0.17 -0.55 8.24 8.44 1i08B1 VAL 140 HA 0.38 0.38 1.13 -0.75 4.13 5.27 1i08B1 VAL 140 HB 0.25 -0.03 0.10 -0.04 2.12 2.40 1i08B1 VAL 140 HG13 0.12 0.03 -0.12 -0.04 0.97 0.95 1i08B1 VAL 140 HG23 0.38 -0.02 -0.11 -0.04 0.95 1.17 1i08B1 VAL 141 H 0.29 0.54 0.32 -0.55 8.24 8.84 1i08B1 VAL 141 HA 0.14 0.18 0.77 -0.75 4.13 4.46 1i08B1 VAL 141 HB 0.14 0.07 0.06 -0.04 2.12 2.35 1i08B1 VAL 141 HG13 0.13 -0.02 -0.26 -0.04 0.97 0.78 1i08B1 VAL 141 HG23 0.22 -0.02 -0.26 -0.04 0.95 0.84 1i08B1 SER 142 H 0.14 0.30 0.19 -0.55 8.46 8.55 1i08B1 SER 142 HA 0.26 0.16 0.96 -0.75 4.49 5.11 1i08B1 SER 142 HB2 0.01 0.18 0.12 -0.04 3.95 4.22 1i08B1 SER 142 HB3 -0.00 -0.09 -0.15 -0.04 3.93 3.66 1i08B1 THR 143 H 0.32 0.52 0.29 -0.55 8.28 8.86 1i08B1 THR 143 HA 0.16 0.26 0.85 -0.75 4.39 4.91 1i08B1 THR 143 HB 0.20 -0.04 -0.10 -0.04 4.32 4.35 1i08B1 THR 143 HG23 0.13 -0.02 -0.48 -0.04 1.22 0.80 1i08B1 ALA 144 H 0.13 0.17 0.14 -0.55 8.40 8.30 1i08B1 ALA 144 HA 0.07 0.30 0.88 -0.75 4.34 4.85 1i08B1 ALA 144 HB3 0.04 0.00 0.09 -0.04 1.41 1.51 1i08B1 ASN 145 H -0.02 0.62 0.05 -0.55 8.53 8.63 1i08B1 ASN 145 HA 0.16 -0.06 0.16 -0.75 4.76 4.27 1i08B1 ASN 145 HB2 0.20 0.05 -0.07 -0.04 2.88 3.02 1i08B1 ASN 145 HB3 0.37 -0.00 0.10 -0.04 2.79 3.21 1i08B1 ASN 145 HD21 0.00 0.03 -0.02 -0.04 7.03 7.00 1i08B1 ASN 145 HD22 0.07 0.03 -0.09 -0.04 7.74 7.70 1i08B1 GLN 146 H 0.32 0.09 0.12 -0.55 8.47 8.45 1i08B1 GLN 146 HA 0.35 0.24 0.89 -0.75 4.36 5.09 1i08B1 GLN 146 HB2 0.06 0.01 0.15 -0.04 2.15 2.33 1i08B1 GLN 146 HB3 -0.10 -0.07 -0.03 -0.04 2.02 1.78 1i08B1 GLN 146 HG2 0.19 -0.13 -0.14 -0.04 2.40 2.28 1i08B1 GLN 146 HG3 -0.52 0.06 0.06 -0.04 2.39 1.96 1i08B1 GLN 146 HE21 -0.65 -0.04 -0.06 -0.04 6.97 6.18 1i08B1 GLN 146 HE22 -1.40 -0.06 -0.09 -0.04 7.69 6.10 1i08B1 ASP 147 H 0.20 0.58 -0.09 -0.55 8.40 8.54 1i08B1 ASP 147 HA 0.01 0.05 0.46 -0.75 4.63 4.40 1i08B1 ASP 147 HB2 0.12 0.01 0.06 -0.04 2.71 2.85 1i08B1 ASP 147 HB3 0.03 -0.03 -0.01 -0.04 2.70 2.64 1i08B1 SER 148 H -0.10 0.18 0.15 -0.55 8.46 8.15 1i08B1 SER 148 HA -0.39 0.26 0.73 -0.75 4.49 4.33 1i08B1 SER 148 HB2 -0.34 0.14 -0.14 -0.04 3.95 3.57 1i08B1 SER 148 HB3 -0.24 -0.00 0.01 -0.04 3.93 3.66 1i08B1 PRO 149 HA -0.19 0.11 0.03 -0.51 4.44 3.87 1i08B1 PRO 149 HB2 -0.39 0.24 -0.25 -0.04 2.28 1.84 1i08B1 PRO 149 HB3 -0.22 -0.01 -0.41 -0.04 2.02 1.34 1i08B1 PRO 149 HG2 -0.99 0.04 -0.24 -0.04 2.03 0.80 1i08B1 PRO 149 HG3 -0.54 0.04 -0.28 -0.04 2.03 1.22 1i08B1 PRO 149 HD2 -1.46 0.12 0.03 -0.04 3.68 2.33 1i08B1 PRO 149 HD3 -1.44 0.20 -0.01 -0.04 3.65 2.36 1i08B1 LEU 150 H -0.35 0.07 -0.46 -0.55 8.37 7.07 1i08B1 LEU 150 HA -0.10 0.10 0.37 -0.75 4.35 3.96 1i08B1 LEU 150 HB2 -0.19 -0.06 -0.08 -0.04 1.64 1.28 1i08B1 LEU 150 HB3 -0.09 0.09 -0.01 -0.04 1.64 1.59 1i08B1 LEU 150 HG -0.27 -0.05 0.00 -0.04 1.64 1.29 1i08B1 LEU 150 HD13 -0.11 0.03 -0.01 -0.04 0.93 0.79 1i08B1 LEU 150 HD23 0.04 0.02 -0.00 -0.04 0.89 0.91 1i08B1 MET 151 H -0.14 0.50 -0.45 -0.55 8.47 7.84 1i08B1 MET 151 HA -0.05 0.32 0.60 -0.75 4.52 4.63 1i08B1 MET 151 HB2 -0.06 0.06 0.12 -0.04 2.15 2.22 1i08B1 MET 151 HB3 -0.04 -0.10 0.15 -0.04 2.03 1.99 1i08B1 MET 151 HG2 -0.07 0.15 0.08 -0.04 2.63 2.76 1i08B1 MET 151 HG3 -0.11 -0.09 0.07 -0.04 2.56 2.38 1i08B1 MET 151 HE3 -0.06 0.08 0.10 -0.04 2.10 2.18 1i08B1 GLY 152 H -0.07 0.39 -0.23 -0.55 8.43 7.98 1i08B1 GLY 152 HA2 -0.03 0.02 0.41 -0.51 4.01 3.90 1i08B1 GLY 152 HA3 -0.02 0.13 0.80 -0.51 4.01 4.41 1i08B1 GLU 153 H -0.01 0.13 0.10 -0.55 8.60 8.28 1i08B1 GLU 153 HA -0.00 0.03 0.38 -0.75 4.29 3.95 1i08B1 GLU 153 HB2 0.00 -0.02 0.04 -0.04 2.09 2.07 1i08B1 GLU 153 HB3 0.01 0.06 -0.15 -0.04 1.99 1.87 1i08B1 GLU 153 HG2 0.01 -0.02 -0.47 -0.04 2.34 1.82 1i08B1 GLU 153 HG3 0.00 -0.02 -0.33 -0.04 2.34 1.95 1i08B1 ALA 154 H -0.00 0.09 -0.10 -0.55 8.40 7.84 1i08B1 ALA 154 HA 0.00 0.08 0.33 -0.75 4.34 4.00 1i08B1 ALA 154 HB3 0.00 0.01 0.04 -0.04 1.41 1.43 1i08B1 ILE 155 H -0.01 0.10 -0.47 -0.55 8.25 7.32 1i08B1 ILE 155 HA 0.00 0.16 0.74 -0.75 4.18 4.33 1i08B1 ILE 155 HB -0.02 0.11 -0.01 -0.04 1.89 1.93 1i08B1 ILE 155 HG12 -0.00 -0.00 -0.08 -0.04 1.49 1.36 1i08B1 ILE 155 HG13 -0.01 -0.08 -0.09 -0.04 1.21 1.00 1i08B1 ILE 155 HG23 -0.00 -0.01 -0.16 -0.04 0.93 0.72 1i08B1 ILE 155 HD13 -0.02 0.03 0.00 -0.04 0.88 0.86 1i08B1 SER 156 H -0.01 0.55 0.06 -0.55 8.46 8.51 1i08B1 SER 156 HA 0.02 0.14 0.70 -0.75 4.49 4.60 1i08B1 SER 156 HB2 0.01 -0.08 -0.11 -0.04 3.95 3.73 1i08B1 SER 156 HB3 -0.03 -0.04 -0.01 -0.04 3.93 3.80 1i08B1 GLY 157 H 0.01 0.39 -0.07 -0.55 8.43 8.21 1i08B1 GLY 157 HA2 0.02 0.09 0.33 -0.51 4.01 3.93 1i08B1 GLY 157 HA3 0.03 0.08 0.54 -0.51 4.01 4.15 1i08B1 ALA 158 H -0.00 0.16 -0.29 -0.55 8.40 7.73 1i08B1 ALA 158 HA 0.02 0.13 0.58 -0.75 4.34 4.32 1i08B1 ALA 158 HB3 0.02 0.03 -0.23 -0.04 1.41 1.19 1i08B1 SER 159 H 0.00 0.31 0.10 -0.55 8.46 8.34 1i08B1 SER 159 HA -0.06 0.38 0.66 -0.75 4.49 4.72 1i08B1 SER 159 HB2 -0.01 0.00 0.08 -0.04 3.95 3.98 1i08B1 SER 159 HB3 -0.01 -0.10 -0.13 -0.04 3.93 3.65 1i08B1 GLY 160 H -0.02 0.19 0.04 -0.55 8.43 8.09 1i08B1 GLY 160 HA2 0.05 0.06 0.31 -0.51 4.01 3.92 1i08B1 GLY 160 HA3 0.04 0.16 0.68 -0.51 4.01 4.38 1i08B1 PHE 161 H 0.19 0.54 0.22 -0.55 8.34 8.73 1i08B1 PHE 161 HA -0.07 0.17 0.64 -0.75 4.62 4.61 1i08B1 PHE 161 HB2 -0.02 0.03 0.08 -0.04 3.15 3.19 1i08B1 PHE 161 HB3 0.01 -0.04 0.18 -0.04 3.06 3.17 1i08B1 PHE 161 HD2 -0.01 -0.05 -0.11 -0.04 7.28 7.07 1i08B1 PHE 161 HE2 0.01 0.08 -0.10 -0.04 7.38 7.33 1i08B1 PHE 161 HZ 0.01 -0.08 -0.07 -0.04 7.32 7.15 1i08B1 PRO 162 HA -0.09 0.06 0.42 -0.51 4.44 4.32 1i08B1 PRO 162 HB2 -0.31 0.04 -0.04 -0.04 2.28 1.92 1i08B1 PRO 162 HB3 -0.23 0.01 -0.09 -0.04 2.02 1.67 1i08B1 PRO 162 HG2 -0.55 0.00 -0.01 -0.04 2.03 1.43 1i08B1 PRO 162 HG3 -0.66 -0.00 -0.07 -0.04 2.03 1.26 1i08B1 PRO 162 HD2 -0.58 0.12 0.13 -0.04 3.68 3.31 1i08B1 PRO 162 HD3 -0.23 0.26 0.27 -0.04 3.65 3.91 1i08B1 ILE 163 H 0.11 0.70 0.46 -0.55 8.25 8.97 1i08B1 ILE 163 HA 0.01 0.12 0.67 -0.75 4.18 4.22 1i08B1 ILE 163 HB 0.20 0.03 0.10 -0.04 1.89 2.18 1i08B1 ILE 163 HG12 0.20 0.07 -0.10 -0.04 1.49 1.61 1i08B1 ILE 163 HG13 0.31 -0.07 -0.17 -0.04 1.21 1.23 1i08B1 ILE 163 HG23 0.20 -0.02 -0.08 -0.04 0.93 0.99 1i08B1 ILE 163 HD13 0.35 0.01 -0.22 -0.04 0.88 0.97 1i08B1 MET 164 H 0.25 0.29 0.30 -0.55 8.47 8.76 1i08B1 MET 164 HA 0.16 0.15 0.46 -0.75 4.52 4.55 1i08B1 MET 164 HB2 0.07 0.06 0.06 -0.04 2.15 2.29 1i08B1 MET 164 HB3 0.06 0.10 -0.12 -0.04 2.03 2.03 1i08B1 MET 164 HG2 0.16 -0.02 -0.15 -0.04 2.63 2.57 1i08B1 MET 164 HG3 0.24 -0.11 0.03 -0.04 2.56 2.68 1i08B1 MET 164 HE3 0.19 0.01 -0.44 -0.04 2.10 1.82 1i08B1 GLY 165 H 0.23 0.31 0.16 -0.55 8.43 8.58 1i08B1 GLY 165 HA2 0.13 0.24 0.91 -0.51 4.01 4.77 1i08B1 GLY 165 HA3 -0.31 0.00 0.27 -0.51 4.01 3.46 1i08B1 LEU 166 H -0.26 0.61 0.32 -0.55 8.37 8.50 1i08B1 LEU 166 HA -0.30 0.17 0.97 -0.75 4.35 4.43 1i08B1 LEU 166 HB2 -0.96 0.02 -0.09 -0.04 1.64 0.56 1i08B1 LEU 166 HB3 -0.38 -0.04 0.09 -0.04 1.64 1.27 1i08B1 LEU 166 HG -0.51 0.05 -0.46 -0.04 1.64 0.68 1i08B1 LEU 166 HD13 -1.02 -0.03 -0.00 -0.04 0.93 -0.16 1i08B1 LEU 166 HD23 -0.66 -0.01 -0.10 -0.04 0.89 0.08 1i08B1 ASP 167 H -1.04 0.18 0.11 -0.55 8.40 7.10 1i08B1 ASP 167 HA -2.36 0.13 0.67 -0.75 4.63 2.31 1i08B1 ASP 167 HB2 -2.51 0.04 0.08 -0.04 2.71 0.27 1i08B1 ASP 167 HB3 -1.06 0.01 0.17 -0.04 2.70 1.78 1i08B1 VAL 168 H -0.68 0.64 0.39 -0.55 8.24 8.04 1i08B1 VAL 168 HA -0.10 0.24 1.04 -0.75 4.13 4.55 1i08B1 VAL 168 HB -0.14 0.03 0.14 -0.04 2.12 2.11 1i08B1 VAL 168 HG13 -0.28 0.02 -0.20 -0.04 0.97 0.47 1i08B1 VAL 168 HG23 -0.24 0.01 -0.23 -0.04 0.95 0.46 1i08B1 TRP 169 H -0.23 0.06 -0.04 -0.55 7.97 7.22 1i08B1 TRP 169 HA -0.35 0.07 0.59 -0.75 4.62 4.18 1i08B1 TRP 169 HB2 -0.92 0.02 0.08 -0.04 3.23 2.37 1i08B1 TRP 169 HB3 -0.87 -0.14 0.05 -0.04 3.23 2.23 1i08B1 TRP 169 HD1 -0.58 0.18 0.15 -0.04 7.22 6.93 1i08B1 TRP 169 HE1 0.15 0.70 -0.08 -0.04 10.20 10.93 1i08B1 TRP 169 HE3 -0.01 -0.09 0.02 -0.04 7.59 7.48 1i08B1 TRP 169 HZ2 0.13 -0.10 -0.22 -0.04 7.44 7.21 1i08B1 TRP 169 HZ3 0.15 0.01 -0.00 -0.04 7.13 7.24 1i08B1 TRP 169 HH2 0.16 0.02 -0.03 -0.04 7.19 7.30 1i08B1 GLU 170 H -0.30 0.16 0.16 -0.55 8.60 8.07 1i08B1 GLU 170 HA -1.08 0.19 0.35 -0.75 4.29 2.99 1i08B1 GLU 170 HB2 -0.33 -0.03 0.11 -0.04 2.09 1.79 1i08B1 GLU 170 HB3 -0.47 -0.02 0.02 -0.04 1.99 1.49 1i08B1 GLU 170 HG2 -0.24 0.08 0.03 -0.04 2.34 2.17 1i08B1 GLU 170 HG3 -0.27 0.06 0.08 -0.04 2.34 2.16 1i08B1 HIS 171 H -0.25 0.10 -0.23 -0.55 8.41 7.49 1i08B1 HIS 171 HA -0.17 0.04 0.37 -0.75 4.63 4.12 1i08B1 HIS 171 HB2 -0.12 0.02 0.07 -0.04 3.26 3.19 1i08B1 HIS 171 HB3 -0.05 0.01 0.07 -0.04 3.20 3.18 1i08B1 HIS 171 HD2 -0.75 0.06 -0.51 -0.04 6.97 5.73 1i08B1 HIS 171 HE1 -0.57 0.05 -0.03 -0.04 7.75 7.16 1i08B1 ALA 172 H -0.44 0.43 -0.61 -0.55 8.40 7.23 1i08B1 ALA 172 HA -0.18 0.08 0.53 -0.75 4.34 4.02 1i08B1 ALA 172 HB3 -0.24 0.05 0.00 -0.04 1.41 1.18 1i08B1 TYR 173 H -0.54 0.33 -0.16 -0.55 8.29 7.37 1i08B1 TYR 173 HA -0.17 0.10 0.78 -0.75 4.56 4.51 1i08B1 TYR 173 HB2 -0.39 -0.07 0.07 -0.04 3.06 2.62 1i08B1 TYR 173 HB3 -1.94 0.11 -0.26 -0.04 2.98 0.86 1i08B1 TYR 173 HD2 -0.41 -0.01 -0.33 -0.04 7.15 6.36 1i08B1 TYR 173 HE2 -0.12 0.14 -0.26 -0.04 6.85 6.57 1i08B1 TYR 174 H -0.26 0.48 0.17 -0.55 8.29 8.13 1i08B1 TYR 174 HA -0.10 0.25 0.43 -0.75 4.56 4.38 1i08B1 TYR 174 HB2 -0.36 0.20 0.09 -0.04 3.06 2.95 1i08B1 TYR 174 HB3 -0.15 -0.04 -0.03 -0.04 2.98 2.72 1i08B1 TYR 174 HD2 -0.19 0.05 -0.11 -0.04 7.15 6.86 1i08B1 TYR 174 HE2 -0.04 0.02 -0.14 -0.04 6.85 6.65 1i08B1 LEU 175 H 0.01 0.12 -0.12 -0.55 8.37 7.84 1i08B1 LEU 175 HA -0.01 0.10 0.36 -0.75 4.35 4.04 1i08B1 LEU 175 HB2 -0.01 -0.06 0.02 -0.04 1.64 1.55 1i08B1 LEU 175 HB3 -0.02 0.02 -0.01 -0.04 1.64 1.59 1i08B1 LEU 175 HG 0.01 0.01 0.03 -0.04 1.64 1.66 1i08B1 LEU 175 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 1i08B1 LEU 175 HD23 0.03 0.01 -0.02 -0.04 0.89 0.86 1i08B1 LYS 176 H -0.06 0.05 -0.29 -0.55 8.42 7.57 1i08B1 LYS 176 HA -0.20 0.21 0.86 -0.75 4.32 4.43 1i08B1 LYS 176 HB2 -0.18 -0.14 0.02 -0.04 1.87 1.53 1i08B1 LYS 176 HB3 -0.42 0.03 0.09 -0.04 1.79 1.45 1i08B1 LYS 176 HG2 -1.10 0.07 -0.23 -0.04 1.46 0.15 1i08B1 LYS 176 HG3 -0.34 -0.02 0.04 -0.04 1.46 1.10 1i08B1 LYS 176 HD2 -0.13 -0.17 -0.05 -0.04 1.69 1.30 1i08B1 LYS 176 HD3 -0.39 0.06 0.02 -0.04 1.68 1.33 1i08B1 LYS 176 HE2 -0.41 -0.02 -0.01 -0.04 2.99 2.51 1i08B1 LYS 176 HE3 -0.15 -0.07 -0.01 -0.04 2.99 2.71 1i08B1 PHE 177 H 0.08 0.53 0.11 -0.55 8.34 8.50 1i08B1 PHE 177 HA -0.01 0.18 0.84 -0.75 4.62 4.87 1i08B1 PHE 177 HB2 0.11 0.15 -0.03 -0.04 3.15 3.33 1i08B1 PHE 177 HB3 0.03 0.00 0.05 -0.04 3.06 3.10 1i08B1 PHE 177 HD2 0.04 0.01 0.04 -0.04 7.28 7.34 1i08B1 PHE 177 HE2 0.16 -0.00 0.00 -0.04 7.38 7.50 1i08B1 PHE 177 HZ 0.28 0.24 0.08 -0.04 7.32 7.88 1i08B1 GLN 178 H -0.20 0.33 -0.13 -0.55 8.47 7.93 1i08B1 GLN 178 HA -1.26 0.13 0.39 -0.75 4.36 2.86 1i08B1 GLN 178 HB2 -0.16 0.13 -0.05 -0.04 2.15 2.03 1i08B1 GLN 178 HB3 -0.34 -0.16 0.25 -0.04 2.02 1.73 1i08B1 GLN 178 HG2 -0.15 -0.04 -0.02 -0.04 2.40 2.15 1i08B1 GLN 178 HG3 -0.35 0.02 0.02 -0.04 2.39 2.05 1i08B1 GLN 178 HE21 -0.13 0.17 -0.12 -0.04 6.97 6.84 1i08B1 GLN 178 HE22 -0.17 -0.05 -0.01 -0.04 7.69 7.42 1i08B1 ASN 179 H -0.15 0.12 0.22 -0.55 8.53 8.18 1i08B1 ASN 179 HA 0.23 0.11 0.52 -0.75 4.76 4.86 1i08B1 ASN 179 HB2 0.09 0.01 0.16 -0.04 2.88 3.10 1i08B1 ASN 179 HB3 0.11 -0.02 0.11 -0.04 2.79 2.96 1i08B1 ASN 179 HD21 0.02 0.00 -0.03 -0.04 7.03 6.98 1i08B1 ASN 179 HD22 0.04 -0.00 -0.04 -0.04 7.74 7.69 1i08B1 ARG 180 H 0.06 0.58 -0.17 -0.55 8.46 8.37 1i08B1 ARG 180 HA 0.02 0.10 0.59 -0.75 4.34 4.29 1i08B1 ARG 180 HB2 0.14 0.13 0.25 -0.04 1.90 2.38 1i08B1 ARG 180 HB3 0.06 -0.15 0.16 -0.04 1.80 1.83 1i08B1 ARG 180 HG2 0.03 -0.01 0.01 -0.04 1.67 1.66 1i08B1 ARG 180 HG3 0.03 0.02 0.10 -0.04 1.67 1.78 1i08B1 ARG 180 HD2 0.06 -0.04 0.05 -0.04 3.22 3.24 1i08B1 ARG 180 HD3 0.03 -0.01 0.03 -0.04 3.22 3.24 1i08B1 ARG 181 H -0.07 0.49 0.11 -0.55 8.46 8.44 1i08B1 ARG 181 HA -0.75 0.03 0.29 -0.75 4.34 3.15 1i08B1 ARG 181 HB2 -0.29 0.06 0.09 -0.04 1.90 1.71 1i08B1 ARG 181 HB3 -0.20 0.05 0.07 -0.04 1.80 1.69 1i08B1 ARG 181 HG2 -0.35 -0.13 -0.09 -0.04 1.67 1.06 1i08B1 ARG 181 HG3 -0.94 -0.02 -0.01 -0.04 1.67 0.66 1i08B1 ARG 181 HD2 -0.17 0.01 -0.02 -0.04 3.22 3.01 1i08B1 ARG 181 HD3 -0.21 0.05 -0.05 -0.04 3.22 2.96 1i08B1 PRO 182 HA -0.11 0.09 0.42 -0.51 4.44 4.34 1i08B1 PRO 182 HB2 -0.02 -0.00 0.00 -0.04 2.28 2.21 1i08B1 PRO 182 HB3 -0.02 0.05 0.04 -0.04 2.02 2.04 1i08B1 PRO 182 HG2 -0.02 0.06 0.04 -0.04 2.03 2.06 1i08B1 PRO 182 HG3 -0.05 0.10 0.03 -0.04 2.03 2.07 1i08B1 PRO 182 HD2 -0.04 0.02 0.00 -0.04 3.68 3.61 1i08B1 PRO 182 HD3 -0.08 0.15 0.16 -0.04 3.65 3.84 1i08B1 ASP 183 H -0.05 0.25 -0.28 -0.55 8.40 7.77 1i08B1 ASP 183 HA 0.01 0.04 0.42 -0.75 4.63 4.33 1i08B1 ASP 183 HB2 0.14 0.18 0.12 -0.04 2.71 3.11 1i08B1 ASP 183 HB3 0.23 0.00 0.02 -0.04 2.70 2.91 1i08B1 TYR 184 H -0.34 0.35 -0.22 -0.55 8.29 7.53 1i08B1 TYR 184 HA -1.33 0.03 0.43 -0.75 4.56 2.94 1i08B1 TYR 184 HB2 -1.06 -0.04 0.07 -0.04 3.06 1.99 1i08B1 TYR 184 HB3 -0.74 0.19 0.18 -0.04 2.98 2.56 1i08B1 TYR 184 HD2 -0.59 0.01 -0.02 -0.04 7.15 6.50 1i08B1 TYR 184 HE2 -0.72 0.08 -0.03 -0.04 6.85 6.14 1i08B1 ILE 185 H -0.30 0.58 -0.10 -0.55 8.25 7.88 1i08B1 ILE 185 HA -0.57 0.02 0.34 -0.75 4.18 3.21 1i08B1 ILE 185 HB -0.16 0.10 0.10 -0.04 1.89 1.89 1i08B1 ILE 185 HG12 -0.37 -0.04 -0.07 -0.04 1.49 0.97 1i08B1 ILE 185 HG13 -0.28 0.26 -0.00 -0.04 1.21 1.15 1i08B1 ILE 185 HG23 -0.17 -0.02 -0.10 -0.04 0.93 0.60 1i08B1 ILE 185 HD13 -0.19 0.00 -0.19 -0.04 0.88 0.46 1i08B1 LYS 186 H -0.11 0.45 -0.29 -0.55 8.42 7.91 1i08B1 LYS 186 HA 0.18 0.00 0.44 -0.75 4.32 4.19 1i08B1 LYS 186 HB2 0.03 0.14 0.19 -0.04 1.87 2.19 1i08B1 LYS 186 HB3 0.11 -0.05 -0.03 -0.04 1.79 1.79 1i08B1 LYS 186 HG2 0.08 0.08 0.03 -0.04 1.46 1.60 1i08B1 LYS 186 HG3 0.08 -0.05 -0.00 -0.04 1.46 1.45 1i08B1 LYS 186 HD2 0.18 -0.02 0.02 -0.04 1.69 1.83 1i08B1 LYS 186 HD3 0.36 -0.00 0.02 -0.04 1.68 2.02 1i08B1 LYS 186 HE2 0.13 0.01 -0.04 -0.04 2.99 3.05 1i08B1 LYS 186 HE3 0.08 -0.01 -0.02 -0.04 2.99 3.00 1i08B1 GLU 187 H -0.05 0.52 -0.11 -0.55 8.60 8.41 1i08B1 GLU 187 HA 0.07 -0.00 0.43 -0.75 4.29 4.04 1i08B1 GLU 187 HB2 0.17 0.15 0.16 -0.04 2.09 2.52 1i08B1 GLU 187 HB3 0.34 -0.09 0.02 -0.04 1.99 2.22 1i08B1 GLU 187 HG2 0.21 0.06 0.09 -0.04 2.34 2.67 1i08B1 GLU 187 HG3 0.58 0.02 0.06 -0.04 2.34 2.96 1i08B1 PHE 188 H -0.13 0.41 -0.43 -0.55 8.34 7.65 1i08B1 PHE 188 HA -0.39 -0.02 0.32 -0.75 4.62 3.78 1i08B1 PHE 188 HB2 -0.45 0.03 0.07 -0.04 3.15 2.76 1i08B1 PHE 188 HB3 -0.77 0.33 0.12 -0.04 3.06 2.70 1i08B1 PHE 188 HD2 -0.66 0.02 -0.06 -0.04 7.28 6.54 1i08B1 PHE 188 HE2 -0.45 0.02 -0.10 -0.04 7.38 6.81 1i08B1 PHE 188 HZ -0.21 0.01 -0.13 -0.04 7.32 6.95 1i08B1 TRP 189 H -0.32 0.42 -0.29 -0.55 7.97 7.23 1i08B1 TRP 189 HA -0.42 -0.01 0.38 -0.75 4.62 3.82 1i08B1 TRP 189 HB2 -0.09 0.15 0.08 -0.04 3.23 3.33 1i08B1 TRP 189 HB3 -0.05 -0.08 0.08 -0.04 3.23 3.14 1i08B1 TRP 189 HD1 -0.02 0.05 0.11 -0.04 7.22 7.32 1i08B1 TRP 189 HE1 0.01 -0.03 -0.06 -0.04 10.20 10.08 1i08B1 TRP 189 HE3 -0.11 -0.00 0.00 -0.04 7.59 7.44 1i08B1 TRP 189 HZ2 0.02 0.08 0.02 -0.04 7.44 7.52 1i08B1 TRP 189 HZ3 -0.01 -0.03 -0.09 -0.04 7.13 6.96 1i08B1 TRP 189 HH2 -0.63 -0.02 -0.08 -0.04 7.19 6.42 1i08B1 ASN 190 H -0.22 0.48 -0.40 -0.55 8.53 7.84 1i08B1 ASN 190 HA -0.16 0.06 0.63 -0.75 4.76 4.54 1i08B1 ASN 190 HB2 -0.95 0.20 0.13 -0.04 2.88 2.22 1i08B1 ASN 190 HB3 -0.97 -0.07 0.12 -0.04 2.79 1.82 1i08B1 ASN 190 HD21 0.04 -0.05 -0.01 -0.04 7.03 6.98 1i08B1 ASN 190 HD22 -0.12 0.05 0.11 -0.04 7.74 7.74 1i08B1 VAL 191 H -0.50 0.41 -0.18 -0.55 8.24 7.42 1i08B1 VAL 191 HA -0.31 0.24 0.92 -0.75 4.13 4.23 1i08B1 VAL 191 HB -0.42 -0.11 0.08 -0.04 2.12 1.62 1i08B1 VAL 191 HG13 -0.32 -0.02 -0.14 -0.04 0.97 0.45 1i08B1 VAL 191 HG23 -0.94 0.02 -0.04 -0.04 0.95 -0.05 1i08B1 VAL 192 H -0.65 0.22 -0.02 -0.55 8.24 7.23 1i08B1 VAL 192 HA -0.63 0.18 0.62 -0.75 4.13 3.55 1i08B1 VAL 192 HB -1.60 0.04 0.05 -0.04 2.12 0.56 1i08B1 VAL 192 HG13 -0.88 -0.01 0.04 -0.04 0.97 0.08 1i08B1 VAL 192 HG23 -1.11 -0.03 -0.19 -0.04 0.95 -0.42 1i08B1 ASN 193 H -0.33 0.88 0.24 -0.55 8.53 8.77 1i08B1 ASN 193 HA -0.19 0.12 0.52 -0.75 4.76 4.46 1i08B1 ASN 193 HB2 -0.10 0.09 -0.54 -0.04 2.88 2.28 1i08B1 ASN 193 HB3 -0.09 0.02 0.06 -0.04 2.79 2.74 1i08B1 ASN 193 HD21 0.03 -0.07 -0.02 -0.04 7.03 6.93 1i08B1 ASN 193 HD22 0.02 0.30 -0.15 -0.04 7.74 7.87 1i08B1 TRP 194 H -0.09 0.35 0.08 -0.55 7.97 7.75 1i08B1 TRP 194 HA -0.02 0.09 0.33 -0.75 4.62 4.27 1i08B1 TRP 194 HB2 -0.03 -0.03 -0.19 -0.04 3.23 2.94 1i08B1 TRP 194 HB3 -0.03 -0.05 -0.12 -0.04 3.23 2.99 1i08B1 TRP 194 HD1 -0.06 0.07 -0.29 -0.04 7.22 6.90 1i08B1 TRP 194 HE1 -0.04 0.12 0.01 -0.04 10.20 10.25 1i08B1 TRP 194 HE3 -0.03 -0.07 -0.06 -0.04 7.59 7.39 1i08B1 TRP 194 HZ2 0.12 0.04 -0.03 -0.04 7.44 7.52 1i08B1 TRP 194 HZ3 -0.03 0.01 -0.11 -0.04 7.13 6.95 1i08B1 TRP 194 HH2 0.34 0.01 -0.09 -0.04 7.19 7.41 1i08B1 ASP 195 H 0.12 0.14 -0.21 -0.55 8.40 7.90 1i08B1 ASP 195 HA 0.12 0.06 0.43 -0.75 4.63 4.49 1i08B1 ASP 195 HB2 0.06 0.05 0.05 -0.04 2.71 2.82 1i08B1 ASP 195 HB3 0.07 0.05 0.00 -0.04 2.70 2.78 1i08B1 GLU 196 H 0.05 0.17 -0.21 -0.55 8.60 8.07 1i08B1 GLU 196 HA 0.08 0.03 0.43 -0.75 4.29 4.07 1i08B1 GLU 196 HB2 0.05 0.04 0.14 -0.04 2.09 2.27 1i08B1 GLU 196 HB3 0.03 0.12 0.13 -0.04 1.99 2.23 1i08B1 GLU 196 HG2 0.06 0.19 -0.18 -0.04 2.34 2.37 1i08B1 GLU 196 HG3 0.07 -0.02 -0.14 -0.04 2.34 2.21 1i08B1 ALA 197 H 0.08 0.40 -0.18 -0.55 8.40 8.16 1i08B1 ALA 197 HA 0.13 0.25 0.42 -0.75 4.34 4.38 1i08B1 ALA 197 HB3 0.20 0.00 0.02 -0.04 1.41 1.60 1i08B1 ALA 198 H 0.18 0.62 -0.19 -0.55 8.40 8.46 1i08B1 ALA 198 HA 0.18 -0.06 0.45 -0.75 4.34 4.15 1i08B1 ALA 198 HB3 0.11 0.01 0.15 -0.04 1.41 1.65 1i08B1 ALA 199 H 0.13 0.57 -0.13 -0.55 8.40 8.42 1i08B1 ALA 199 HA 0.11 -0.03 0.41 -0.75 4.34 4.07 1i08B1 ALA 199 HB3 0.09 0.04 0.13 -0.04 1.41 1.64 1i08B1 ARG 200 H 0.16 0.63 -0.11 -0.55 8.46 8.60 1i08B1 ARG 200 HA 0.23 -0.03 0.46 -0.75 4.34 4.23 1i08B1 ARG 200 HB2 0.18 0.13 0.20 -0.04 1.90 2.37 1i08B1 ARG 200 HB3 0.23 0.00 0.06 -0.04 1.80 2.05 1i08B1 ARG 200 HG2 0.15 -0.11 0.03 -0.04 1.67 1.70 1i08B1 ARG 200 HG3 0.12 0.15 0.08 -0.04 1.67 1.98 1i08B1 ARG 200 HD2 0.05 -0.09 -0.05 -0.04 3.22 3.09 1i08B1 ARG 200 HD3 0.06 0.28 0.03 -0.04 3.22 3.54 1i08B1 PHE 201 H 0.33 0.51 -0.19 -0.55 8.34 8.43 1i08B1 PHE 201 HA 0.17 0.03 0.38 -0.75 4.62 4.44 1i08B1 PHE 201 HB2 0.12 0.04 0.10 -0.04 3.15 3.36 1i08B1 PHE 201 HB3 0.09 0.08 0.17 -0.04 3.06 3.35 1i08B1 PHE 201 HD2 0.08 -0.01 -0.12 -0.04 7.28 7.19 1i08B1 PHE 201 HE2 0.04 -0.03 -0.14 -0.04 7.38 7.20 1i08B1 PHE 201 HZ 0.02 0.01 -0.06 -0.04 7.32 7.25 1i08B1 ALA 202 H 0.19 0.50 -0.18 -0.55 8.40 8.35 1i08B1 ALA 202 HA -0.05 -0.00 0.43 -0.75 4.34 3.95 1i08B1 ALA 202 HB3 0.07 -0.00 0.10 -0.04 1.41 1.54 1i08B1 ALA 203 H 0.06 0.41 -0.15 -0.55 8.40 8.17 1i08B1 ALA 203 HA -0.04 0.04 0.48 -0.75 4.34 4.07 1i08B1 ALA 203 HB3 0.03 -0.00 0.12 -0.04 1.41 1.51 1i08B1 LYS 204 H -0.04 0.65 -0.11 -0.55 8.42 8.37 1i08B1 LYS 204 HA -0.24 0.02 0.29 -0.75 4.32 3.64 1i08B1 LYS 204 HB2 -0.20 0.21 -0.19 -0.04 1.87 1.65 1i08B1 LYS 204 HB3 -0.22 -0.09 0.13 -0.04 1.79 1.57 1i08B1 LYS 204 HG2 -0.28 -0.07 0.03 -0.04 1.46 1.09 1i08B1 LYS 204 HG3 -0.29 0.29 -0.23 -0.04 1.46 1.19 1i08B1 LYS 204 HD2 -0.18 0.02 -0.08 -0.04 1.69 1.42 1i08B1 LYS 204 HD3 -0.17 -0.07 -0.01 -0.04 1.68 1.39 1i08B1 LYS 204 HE2 -0.19 -0.10 -0.00 -0.04 2.99 2.65 1i08B1 LYS 204 HE3 -0.30 -0.03 0.01 -0.04 2.99 2.62 1i08B1 LYS 205 H -0.37 -0.04 -0.98 -0.55 8.42 6.48 1i08B1 LYS 205 HA -0.72 0.17 0.55 -0.75 4.32 3.56 1i08B1 LYS 205 HB2 -0.23 0.08 -0.21 -0.04 1.87 1.47 1i08B1 LYS 205 HB3 -0.17 0.02 -0.02 -0.04 1.79 1.57 1i08B1 LYS 205 HG2 -0.10 -0.02 -0.00 -0.04 1.46 1.29 1i08B1 LYS 205 HG3 -0.11 -0.04 0.01 -0.04 1.46 1.28 1i08B1 LYS 205 HD2 -0.22 0.02 0.07 -0.04 1.69 1.51 1i08B1 LYS 205 HD3 -0.16 0.03 0.03 -0.04 1.68 1.54 1i08B1 LYS 205 HE2 -0.06 -0.02 0.00 -0.04 2.99 2.87 1i08B1 LYS 205 HE3 -0.05 -0.02 -0.00 -0.04 2.99 2.87