============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TRP 31 1.040 29.124 -4.119 21.223 -99.200 -91.000 TRP6 31 1.020 31.325 -4.637 21.904 -99.200 -91.000 TRP 34 1.040 23.315 -11.009 31.677 -99.200 -91.000 TRP6 34 1.020 20.977 -10.809 31.959 -99.200 -91.000 TYR 35 0.840 26.686 -4.362 35.524 -99.200 -91.000 TYR 48 0.840 33.830 -8.566 30.607 -99.200 -91.000 PHE 61 1.000 26.232 -16.060 39.269 -99.200 -91.000 PHE 70 1.000 22.107 -9.992 23.778 -99.200 -91.000 PHE 79 1.000 20.013 -21.212 51.877 -99.200 -91.000 PHE 82 1.000 17.437 -17.747 46.621 -99.200 -91.000 TYR 85 0.840 21.217 -12.387 39.970 -99.200 -91.000 HIS 86 0.900 19.756 -4.276 38.702 -99.200 -91.000 HIS 89 0.900 23.560 -1.537 23.878 -99.200 -91.000 TYR 90 0.840 29.163 -3.326 27.471 -99.200 -91.000 TYR 93 0.840 32.351 8.886 24.442 -99.200 -91.000 PHE 97 1.000 22.461 0.120 33.961 -99.200 -91.000 PHE 115 1.000 -1.543 -8.539 64.451 -99.200 -91.000 PHE 117 1.000 0.511 -2.348 66.856 -99.200 -91.000 PHE 138 1.000 3.783 -8.853 53.175 -99.200 -91.000 TYR 139 0.840 6.489 -16.207 48.485 -99.200 -91.000 TRP 147 1.040 -1.885 4.661 56.440 -99.200 -91.000 TRP6 147 1.020 -2.346 3.972 58.652 -99.200 -91.000 TYR 172 0.840 9.456 -10.996 50.639 -99.200 -91.000 TYR 185 0.840 -4.912 10.719 66.785 -99.200 -91.000 HIS 188 0.900 -9.781 14.292 60.468 -99.200 -91.000 TYR 191 0.840 -7.186 9.030 63.050 -99.200 -91.000 HIS 197 0.900 -0.240 -11.062 49.746 -99.200 -91.000 PHE 208 1.000 -6.662 4.177 66.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oqjG1 VAL 2 HA 0.01 -0.13 0.17 -0.75 4.13 3.43 2oqjG1 VAL 2 HB 0.12 -0.01 -0.01 -0.04 2.12 2.18 2oqjG1 VAL 2 HG13 -0.12 -0.02 -0.25 -0.04 0.97 0.54 2oqjG1 VAL 2 HG23 0.03 -0.00 -0.06 -0.04 0.95 0.87 2oqjG1 VAL 3 H 0.01 0.05 0.14 -0.55 8.24 7.89 2oqjG1 VAL 3 HA 0.03 0.20 0.87 -0.75 4.13 4.49 2oqjG1 VAL 3 HB 0.02 -0.07 0.09 -0.04 2.12 2.13 2oqjG1 VAL 3 HG13 0.03 0.02 -0.08 -0.04 0.97 0.91 2oqjG1 VAL 3 HG23 0.03 0.02 -0.10 -0.04 0.95 0.85 2oqjG1 MET 4 H 0.04 0.24 0.11 -0.55 8.47 8.31 2oqjG1 MET 4 HA 0.02 0.29 0.90 -0.75 4.52 4.98 2oqjG1 MET 4 HB2 0.04 0.06 -0.20 -0.04 2.15 2.00 2oqjG1 MET 4 HB3 0.00 -0.05 -0.19 -0.04 2.03 1.75 2oqjG1 MET 4 HG2 0.02 0.04 -0.28 -0.04 2.63 2.36 2oqjG1 MET 4 HG3 -0.04 -0.02 -0.35 -0.04 2.56 2.11 2oqjG1 MET 4 HE3 -0.07 0.01 -0.39 -0.04 2.10 1.60 2oqjG1 THR 5 H 0.05 0.71 0.31 -0.55 8.28 8.80 2oqjG1 THR 5 HA 0.06 0.15 1.00 -0.75 4.39 4.85 2oqjG1 THR 5 HB 0.06 -0.06 0.15 -0.04 4.32 4.44 2oqjG1 THR 5 HG23 0.05 0.01 -0.05 -0.04 1.22 1.19 2oqjG1 GLN 6 H 0.09 0.12 0.18 -0.55 8.47 8.31 2oqjG1 GLN 6 HA 0.15 0.28 1.03 -0.75 4.36 5.07 2oqjG1 GLN 6 HB2 0.13 -0.16 0.09 -0.04 2.15 2.16 2oqjG1 GLN 6 HB3 0.13 -0.01 0.09 -0.04 2.02 2.20 2oqjG1 GLN 6 HG2 0.22 0.19 -0.21 -0.04 2.40 2.55 2oqjG1 GLN 6 HG3 0.30 0.14 0.04 -0.04 2.39 2.83 2oqjG1 GLN 6 HE21 0.33 0.50 0.04 -0.04 6.97 7.79 2oqjG1 GLN 6 HE22 0.36 0.07 -0.13 -0.04 7.69 7.95 2oqjG1 SER 7 H 0.17 0.65 0.31 -0.55 8.46 9.04 2oqjG1 SER 7 HA 0.08 0.04 0.83 -0.75 4.49 4.68 2oqjG1 SER 7 HB2 0.07 0.01 -0.26 -0.04 3.95 3.74 2oqjG1 SER 7 HB3 0.09 -0.01 -0.00 -0.04 3.93 3.97 2oqjG1 PRO 8 HA 0.06 0.06 0.41 -0.51 4.44 4.45 2oqjG1 PRO 8 HB2 0.05 -0.04 0.16 -0.04 2.28 2.41 2oqjG1 PRO 8 HB3 0.04 0.02 0.16 -0.04 2.02 2.19 2oqjG1 PRO 8 HG2 0.05 0.03 -0.30 -0.04 2.03 1.77 2oqjG1 PRO 8 HG3 0.04 0.03 0.09 -0.04 2.03 2.15 2oqjG1 PRO 8 HD2 0.05 0.08 0.32 -0.04 3.68 4.10 2oqjG1 PRO 8 HD3 0.04 0.13 0.23 -0.04 3.65 4.01 2oqjG1 SER 9 H 0.05 0.09 0.19 -0.55 8.46 8.25 2oqjG1 SER 9 HA 0.07 0.27 0.64 -0.75 4.49 4.71 2oqjG1 SER 9 HB2 0.03 -0.03 0.10 -0.04 3.95 4.01 2oqjG1 SER 9 HB3 0.04 0.05 0.12 -0.04 3.93 4.09 2oqjG1 THR 10 H 0.05 0.11 0.07 -0.55 8.28 7.96 2oqjG1 THR 10 HA 0.08 0.30 1.00 -0.75 4.39 5.01 2oqjG1 THR 10 HB 0.04 -0.05 0.04 -0.04 4.32 4.31 2oqjG1 THR 10 HG23 0.07 -0.00 -0.06 -0.04 1.22 1.19 2oqjG1 LEU 11 H 0.11 0.80 0.28 -0.55 8.37 9.00 2oqjG1 LEU 11 HA 0.07 0.13 0.88 -0.75 4.35 4.67 2oqjG1 LEU 11 HB2 0.05 0.02 -0.10 -0.04 1.64 1.57 2oqjG1 LEU 11 HB3 0.06 -0.05 0.04 -0.04 1.64 1.65 2oqjG1 LEU 11 HG 0.03 0.03 0.08 -0.04 1.64 1.75 2oqjG1 LEU 11 HD13 -0.03 0.00 -0.06 -0.04 0.93 0.80 2oqjG1 LEU 11 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.71 2oqjG1 SER 12 H 0.09 0.19 0.06 -0.55 8.46 8.26 2oqjG1 SER 12 HA 0.20 0.29 0.87 -0.75 4.49 5.09 2oqjG1 SER 12 HB2 0.14 -0.01 0.15 -0.04 3.95 4.18 2oqjG1 SER 12 HB3 0.24 0.04 -0.06 -0.04 3.93 4.10 2oqjG1 ALA 13 H 0.23 0.64 0.28 -0.55 8.40 9.00 2oqjG1 ALA 13 HA 0.07 0.17 0.87 -0.75 4.34 4.70 2oqjG1 ALA 13 HB3 0.04 -0.00 -0.06 -0.04 1.41 1.34 2oqjG1 SER 14 H 0.04 0.14 0.16 -0.55 8.46 8.25 2oqjG1 SER 14 HA 0.07 0.19 0.95 -0.75 4.49 4.95 2oqjG1 SER 14 HB2 0.00 -0.01 0.02 -0.04 3.95 3.92 2oqjG1 SER 14 HB3 -0.01 0.05 0.11 -0.04 3.93 4.04 2oqjG1 VAL 15 H -0.04 0.16 0.11 -0.55 8.24 7.92 2oqjG1 VAL 15 HA -0.09 0.06 0.40 -0.75 4.13 3.75 2oqjG1 VAL 15 HB -0.18 -0.00 0.12 -0.04 2.12 2.02 2oqjG1 VAL 15 HG13 -0.25 0.02 -0.09 -0.04 0.97 0.61 2oqjG1 VAL 15 HG23 -0.74 0.00 -0.03 -0.04 0.95 0.14 2oqjG1 GLY 16 H -0.11 0.39 0.28 -0.55 8.43 8.44 2oqjG1 GLY 16 HA2 -0.08 0.03 0.32 -0.51 4.01 3.77 2oqjG1 GLY 16 HA3 -0.06 0.15 0.66 -0.51 4.01 4.25 2oqjG1 ASP 17 H -0.07 0.40 -0.20 -0.55 8.40 7.99 2oqjG1 ASP 17 HA -0.06 0.08 0.48 -0.75 4.63 4.38 2oqjG1 ASP 17 HB2 -0.05 0.16 0.15 -0.04 2.71 2.92 2oqjG1 ASP 17 HB3 -0.06 0.04 -0.08 -0.04 2.70 2.56 2oqjG1 THR 18 H -0.07 0.18 0.19 -0.55 8.28 8.04 2oqjG1 THR 18 HA -0.13 0.33 1.16 -0.75 4.39 4.99 2oqjG1 THR 18 HB -0.09 -0.04 0.13 -0.04 4.32 4.27 2oqjG1 THR 18 HG23 -0.06 -0.00 0.14 -0.04 1.22 1.26 2oqjG1 ILE 19 H -0.16 0.45 0.22 -0.55 8.25 8.22 2oqjG1 ILE 19 HA -0.08 0.18 0.91 -0.75 4.18 4.43 2oqjG1 ILE 19 HB -0.09 0.05 -0.01 -0.04 1.89 1.80 2oqjG1 ILE 19 HG12 -0.19 0.03 0.01 -0.04 1.49 1.30 2oqjG1 ILE 19 HG13 -0.21 -0.07 -0.07 -0.04 1.21 0.81 2oqjG1 ILE 19 HG23 -0.07 -0.01 -0.21 -0.04 0.93 0.60 2oqjG1 ILE 19 HD13 -0.17 0.01 -0.13 -0.04 0.88 0.55 2oqjG1 THR 20 H -0.08 0.19 0.20 -0.55 8.28 8.04 2oqjG1 THR 20 HA -0.17 0.38 1.18 -0.75 4.39 5.03 2oqjG1 THR 20 HB -0.08 0.04 -0.03 -0.04 4.32 4.22 2oqjG1 THR 20 HG23 -0.08 -0.01 -0.21 -0.04 1.22 0.87 2oqjG1 ILE 21 H -0.24 0.68 0.38 -0.55 8.25 8.52 2oqjG1 ILE 21 HA -0.01 0.23 0.98 -0.75 4.18 4.62 2oqjG1 ILE 21 HB -0.40 -0.08 0.10 -0.04 1.89 1.48 2oqjG1 ILE 21 HG12 -0.02 0.06 -0.08 -0.04 1.49 1.41 2oqjG1 ILE 21 HG13 -0.17 -0.09 -0.34 -0.04 1.21 0.57 2oqjG1 ILE 21 HG23 0.24 0.03 -0.12 -0.04 0.93 1.04 2oqjG1 ILE 21 HD13 -0.24 -0.01 -0.11 -0.04 0.88 0.48 2oqjG1 THR 22 H 0.11 0.58 0.34 -0.55 8.28 8.77 2oqjG1 THR 22 HA 0.24 0.29 1.22 -0.75 4.39 5.39 2oqjG1 THR 22 HB 0.13 -0.03 0.07 -0.04 4.32 4.45 2oqjG1 THR 22 HG23 0.05 -0.01 -0.16 -0.04 1.22 1.06 2oqjG1 CYS 23 H 0.31 0.50 0.31 -0.55 8.50 9.07 2oqjG1 CYS 23 HA 0.18 0.22 0.88 -0.75 4.58 5.10 2oqjG1 CYS 23 HB2 0.24 0.01 -0.25 -0.04 2.97 2.93 2oqjG1 CYS 23 HB3 0.21 0.04 -0.04 -0.04 2.97 3.14 2oqjG1 ARG 24 H 0.11 0.62 0.32 -0.55 8.46 8.96 2oqjG1 ARG 24 HA 0.14 0.23 1.03 -0.75 4.34 4.99 2oqjG1 ARG 24 HB2 0.06 -0.06 0.15 -0.04 1.90 2.01 2oqjG1 ARG 24 HB3 0.05 0.13 0.06 -0.04 1.80 2.00 2oqjG1 ARG 24 HG2 0.09 -0.13 -0.21 -0.04 1.67 1.38 2oqjG1 ARG 24 HG3 0.06 -0.02 -0.03 -0.04 1.67 1.64 2oqjG1 ARG 24 HD2 0.04 -0.09 0.05 -0.04 3.22 3.18 2oqjG1 ARG 24 HD3 0.03 -0.05 -0.02 -0.04 3.22 3.14 2oqjG1 ALA 25 H 0.12 0.32 0.16 -0.55 8.40 8.45 2oqjG1 ALA 25 HA 0.02 0.27 0.98 -0.75 4.34 4.86 2oqjG1 ALA 25 HB3 0.01 -0.01 0.01 -0.04 1.41 1.39 2oqjG1 SER 26 H 0.01 0.37 0.26 -0.55 8.46 8.55 2oqjG1 SER 26 HA 0.01 0.07 0.40 -0.75 4.49 4.22 2oqjG1 SER 26 HB2 0.01 0.00 0.14 -0.04 3.95 4.06 2oqjG1 SER 26 HB3 0.02 0.07 0.20 -0.04 3.93 4.17 2oqjG1 GLN 27 H -0.01 0.19 -0.28 -0.55 8.47 7.82 2oqjG1 GLN 27 HA -0.00 0.10 0.47 -0.75 4.36 4.17 2oqjG1 GLN 27 HB2 -0.00 -0.03 0.05 -0.04 2.15 2.13 2oqjG1 GLN 27 HB3 0.00 0.10 -0.01 -0.04 2.02 2.07 2oqjG1 GLN 27 HG2 -0.01 -0.12 -0.19 -0.04 2.40 2.04 2oqjG1 GLN 27 HG3 -0.03 0.05 -0.20 -0.04 2.39 2.18 2oqjG1 GLN 27 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.90 2oqjG1 GLN 27 HE22 0.01 -0.01 -0.06 -0.04 7.69 7.59 2oqjG1 SER 28 H -0.00 0.11 0.08 -0.55 8.46 8.10 2oqjG1 SER 28 HA 0.01 0.07 0.13 -0.75 4.49 3.95 2oqjG1 SER 28 HB2 -0.00 0.02 0.11 -0.04 3.95 4.04 2oqjG1 SER 28 HB3 0.01 0.05 0.13 -0.04 3.93 4.07 2oqjG1 ILE 29 H 0.06 0.40 0.27 -0.55 8.25 8.44 2oqjG1 ILE 29 HA -0.04 0.16 0.69 -0.75 4.18 4.24 2oqjG1 ILE 29 HB -0.56 0.04 -0.05 -0.04 1.89 1.28 2oqjG1 ILE 29 HG12 -0.08 -0.22 -0.10 -0.04 1.49 1.05 2oqjG1 ILE 29 HG13 -0.41 0.06 0.06 -0.04 1.21 0.88 2oqjG1 ILE 29 HG23 0.04 0.11 -0.01 -0.04 0.93 1.03 2oqjG1 ILE 29 HD13 -0.39 0.01 -0.23 -0.04 0.88 0.23 2oqjG1 GLU 30 H 0.04 0.02 0.03 -0.55 8.60 8.15 2oqjG1 GLU 30 HA -0.03 -0.01 0.40 -0.75 4.29 3.89 2oqjG1 GLU 30 HB2 0.06 0.05 -0.14 -0.04 2.09 2.01 2oqjG1 GLU 30 HB3 -0.43 -0.14 0.31 -0.04 1.99 1.69 2oqjG1 GLU 30 HG2 -0.12 0.05 0.04 -0.04 2.34 2.27 2oqjG1 GLU 30 HG3 -0.17 0.03 0.04 -0.04 2.34 2.20 2oqjG1 THR 31 H -0.62 0.15 0.20 -0.55 8.28 7.45 2oqjG1 THR 31 HA 0.13 0.22 0.59 -0.75 4.39 4.57 2oqjG1 THR 31 HB -0.09 0.08 0.05 -0.04 4.32 4.31 2oqjG1 THR 31 HG23 -0.07 0.02 -0.03 -0.04 1.22 1.10 2oqjG1 TRP 32 H -0.17 0.64 0.10 -0.55 7.97 7.99 2oqjG1 TRP 32 HA -0.37 0.04 0.77 -0.75 4.62 4.32 2oqjG1 TRP 32 HB2 -0.10 0.07 0.30 -0.04 3.23 3.45 2oqjG1 TRP 32 HB3 -0.64 0.23 0.28 -0.04 3.23 3.05 2oqjG1 TRP 32 HD1 -0.02 0.05 0.00 -0.04 7.22 7.22 2oqjG1 TRP 32 HE1 -0.02 -0.02 0.01 -0.04 10.20 10.14 2oqjG1 TRP 32 HE3 -0.13 0.00 0.08 -0.04 7.59 7.50 2oqjG1 TRP 32 HZ2 0.00 -0.01 0.02 -0.04 7.44 7.41 2oqjG1 TRP 32 HZ3 0.14 0.00 0.02 -0.04 7.13 7.25 2oqjG1 TRP 32 HH2 0.04 0.00 0.01 -0.04 7.19 7.21 2oqjG1 LEU 33 H -0.10 0.33 0.11 -0.55 8.37 8.17 2oqjG1 LEU 33 HA -0.15 0.36 0.94 -0.75 4.35 4.75 2oqjG1 LEU 33 HB2 -0.79 0.02 -0.38 -0.04 1.64 0.45 2oqjG1 LEU 33 HB3 -0.61 -0.05 -0.18 -0.04 1.64 0.76 2oqjG1 LEU 33 HG -0.48 0.13 0.03 -0.04 1.64 1.27 2oqjG1 LEU 33 HD13 -0.77 -0.02 -0.25 -0.04 0.93 -0.15 2oqjG1 LEU 33 HD23 -0.73 -0.02 -0.35 -0.04 0.89 -0.25 2oqjG1 ALA 34 H -0.03 0.68 0.39 -0.55 8.40 8.89 2oqjG1 ALA 34 HA 0.09 0.20 0.93 -0.75 4.34 4.80 2oqjG1 ALA 34 HB3 0.03 -0.01 0.07 -0.04 1.41 1.46 2oqjG1 TRP 35 H 0.11 0.67 0.39 -0.55 7.97 8.60 2oqjG1 TRP 35 HA 0.15 0.33 1.06 -0.75 4.62 5.40 2oqjG1 TRP 35 HB2 0.02 -0.11 0.10 -0.04 3.23 3.19 2oqjG1 TRP 35 HB3 0.11 0.04 -0.02 -0.04 3.23 3.33 2oqjG1 TRP 35 HD1 0.04 -0.00 -0.23 -0.04 7.22 6.99 2oqjG1 TRP 35 HE1 0.09 0.10 -0.23 -0.04 10.20 10.12 2oqjG1 TRP 35 HE3 0.18 0.04 -0.30 -0.04 7.59 7.47 2oqjG1 TRP 35 HZ2 0.13 0.05 -0.47 -0.04 7.44 7.11 2oqjG1 TRP 35 HZ3 0.12 -0.02 -0.28 -0.04 7.13 6.92 2oqjG1 TRP 35 HH2 0.09 0.03 -0.51 -0.04 7.19 6.77 2oqjG1 TYR 36 H 0.57 0.61 0.36 -0.55 8.29 9.28 2oqjG1 TYR 36 HA 0.17 0.27 1.06 -0.75 4.56 5.31 2oqjG1 TYR 36 HB2 0.29 -0.05 -0.02 -0.04 3.06 3.23 2oqjG1 TYR 36 HB3 0.15 0.01 -0.13 -0.04 2.98 2.98 2oqjG1 TYR 36 HD2 0.15 0.04 -0.47 -0.04 7.15 6.83 2oqjG1 TYR 36 HE2 0.03 -0.01 -0.21 -0.04 6.85 6.62 2oqjG1 GLN 37 H 0.15 0.62 0.33 -0.55 8.47 9.02 2oqjG1 GLN 37 HA -0.22 0.27 1.05 -0.75 4.36 4.70 2oqjG1 GLN 37 HB2 -0.05 -0.02 -0.01 -0.04 2.15 2.03 2oqjG1 GLN 37 HB3 -0.03 0.00 0.10 -0.04 2.02 2.05 2oqjG1 GLN 37 HG2 -0.11 -0.04 -0.41 -0.04 2.40 1.80 2oqjG1 GLN 37 HG3 -0.53 0.03 -0.11 -0.04 2.39 1.74 2oqjG1 GLN 37 HE21 0.31 -0.06 -0.13 -0.04 6.97 7.05 2oqjG1 GLN 37 HE22 0.30 0.02 -0.11 -0.04 7.69 7.86 2oqjG1 GLN 38 H -0.15 0.80 0.30 -0.55 8.47 8.88 2oqjG1 GLN 38 HA 0.03 0.16 0.79 -0.75 4.36 4.60 2oqjG1 GLN 38 HB2 0.19 -0.08 -0.22 -0.04 2.15 2.00 2oqjG1 GLN 38 HB3 0.22 -0.04 0.01 -0.04 2.02 2.17 2oqjG1 GLN 38 HG2 0.05 0.08 -0.24 -0.04 2.40 2.25 2oqjG1 GLN 38 HG3 0.03 0.07 -0.30 -0.04 2.39 2.15 2oqjG1 GLN 38 HE21 -0.16 -0.02 -0.08 -0.04 6.97 6.68 2oqjG1 GLN 38 HE22 0.47 -0.03 -0.12 -0.04 7.69 7.97 2oqjG1 LYS 39 H 0.02 0.19 0.03 -0.55 8.42 8.10 2oqjG1 LYS 39 HA 0.03 0.15 0.82 -0.75 4.32 4.56 2oqjG1 LYS 39 HB2 0.03 -0.04 -0.02 -0.04 1.87 1.80 2oqjG1 LYS 39 HB3 0.04 0.07 0.08 -0.04 1.79 1.94 2oqjG1 LYS 39 HG2 0.02 -0.08 -0.10 -0.04 1.46 1.26 2oqjG1 LYS 39 HG3 0.04 -0.01 -0.02 -0.04 1.46 1.43 2oqjG1 LYS 39 HD2 0.07 0.00 0.04 -0.04 1.69 1.76 2oqjG1 LYS 39 HD3 0.04 0.02 -0.02 -0.04 1.68 1.69 2oqjG1 LYS 39 HE2 0.09 0.36 -0.03 -0.04 2.99 3.38 2oqjG1 LYS 39 HE3 0.04 -0.11 -0.11 -0.04 2.99 2.77 2oqjG1 PRO 40 HA 0.04 0.01 0.39 -0.51 4.44 4.37 2oqjG1 PRO 40 HB2 0.04 0.02 0.10 -0.04 2.28 2.40 2oqjG1 PRO 40 HB3 0.05 0.03 0.09 -0.04 2.02 2.14 2oqjG1 PRO 40 HG2 0.07 0.02 0.11 -0.04 2.03 2.19 2oqjG1 PRO 40 HG3 0.07 0.04 0.09 -0.04 2.03 2.19 2oqjG1 PRO 40 HD2 0.05 0.11 0.21 -0.04 3.68 4.01 2oqjG1 PRO 40 HD3 0.06 0.16 0.30 -0.04 3.65 4.12 2oqjG1 GLY 41 H 0.02 0.14 0.21 -0.55 8.43 8.26 2oqjG1 GLY 41 HA2 0.01 -0.02 0.34 -0.51 4.01 3.83 2oqjG1 GLY 41 HA3 0.02 0.06 0.47 -0.51 4.01 4.05 2oqjG1 LYS 42 H 0.02 0.45 -0.21 -0.55 8.42 8.13 2oqjG1 LYS 42 HA 0.01 0.14 0.87 -0.75 4.32 4.58 2oqjG1 LYS 42 HB2 0.02 -0.02 -0.04 -0.04 1.87 1.79 2oqjG1 LYS 42 HB3 0.02 -0.02 0.09 -0.04 1.79 1.83 2oqjG1 LYS 42 HG2 0.02 0.10 -0.42 -0.04 1.46 1.12 2oqjG1 LYS 42 HG3 0.02 -0.04 -0.10 -0.04 1.46 1.30 2oqjG1 LYS 42 HD2 0.02 -0.04 0.00 -0.04 1.69 1.63 2oqjG1 LYS 42 HD3 0.01 0.12 -0.04 -0.04 1.68 1.73 2oqjG1 LYS 42 HE2 0.02 0.03 -0.08 -0.04 2.99 2.92 2oqjG1 LYS 42 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.89 2oqjG1 ALA 43 H 0.00 0.08 0.13 -0.55 8.40 8.07 2oqjG1 ALA 43 HA -0.03 0.11 0.58 -0.75 4.34 4.25 2oqjG1 ALA 43 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 2oqjG1 PRO 44 HA 0.06 0.18 0.53 -0.51 4.44 4.70 2oqjG1 PRO 44 HB2 -0.09 -0.03 -0.10 -0.04 2.28 2.02 2oqjG1 PRO 44 HB3 -0.04 -0.00 -0.07 -0.04 2.02 1.87 2oqjG1 PRO 44 HG2 -0.24 0.01 0.01 -0.04 2.03 1.77 2oqjG1 PRO 44 HG3 -0.17 0.06 0.01 -0.04 2.03 1.88 2oqjG1 PRO 44 HD2 -0.08 0.06 0.18 -0.04 3.68 3.80 2oqjG1 PRO 44 HD3 -0.08 0.16 0.22 -0.04 3.65 3.92 2oqjG1 LYS 45 H 0.15 0.64 0.33 -0.55 8.42 8.99 2oqjG1 LYS 45 HA 0.11 0.12 0.91 -0.75 4.32 4.71 2oqjG1 LYS 45 HB2 0.04 -0.06 0.14 -0.04 1.87 1.94 2oqjG1 LYS 45 HB3 0.04 0.05 0.02 -0.04 1.79 1.85 2oqjG1 LYS 45 HG2 0.04 0.14 -0.27 -0.04 1.46 1.34 2oqjG1 LYS 45 HG3 0.03 -0.05 -0.03 -0.04 1.46 1.37 2oqjG1 LYS 45 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.66 2oqjG1 LYS 45 HD3 0.04 0.05 -0.05 -0.04 1.68 1.68 2oqjG1 LYS 45 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 2oqjG1 LYS 45 HE3 0.02 0.03 -0.04 -0.04 2.99 2.97 2oqjG1 LEU 46 H 0.12 0.14 0.09 -0.55 8.37 8.17 2oqjG1 LEU 46 HA -0.34 0.09 0.57 -0.75 4.35 3.92 2oqjG1 LEU 46 HB2 0.05 -0.01 0.04 -0.04 1.64 1.67 2oqjG1 LEU 46 HB3 -0.01 0.00 0.08 -0.04 1.64 1.67 2oqjG1 LEU 46 HG -0.04 0.03 -0.40 -0.04 1.64 1.19 2oqjG1 LEU 46 HD13 -0.39 0.02 -0.09 -0.04 0.93 0.43 2oqjG1 LEU 46 HD23 -0.24 -0.01 -0.11 -0.04 0.89 0.49 2oqjG1 LEU 47 H -0.13 0.68 0.44 -0.55 8.37 8.80 2oqjG1 LEU 47 HA -0.09 0.18 0.93 -0.75 4.35 4.62 2oqjG1 LEU 47 HB2 0.02 -0.04 0.06 -0.04 1.64 1.65 2oqjG1 LEU 47 HB3 -0.22 -0.01 -0.06 -0.04 1.64 1.31 2oqjG1 LEU 47 HG -0.05 0.03 -0.16 -0.04 1.64 1.42 2oqjG1 LEU 47 HD13 0.04 -0.02 -0.24 -0.04 0.93 0.67 2oqjG1 LEU 47 HD23 -0.59 0.01 -0.07 -0.04 0.89 0.21 2oqjG1 ILE 48 H 0.09 0.25 0.32 -0.55 8.25 8.35 2oqjG1 ILE 48 HA 0.09 0.30 0.96 -0.75 4.18 4.79 2oqjG1 ILE 48 HB 0.28 -0.10 -0.04 -0.04 1.89 1.99 2oqjG1 ILE 48 HG12 0.05 0.07 -0.32 -0.04 1.49 1.25 2oqjG1 ILE 48 HG13 0.04 0.02 -0.63 -0.04 1.21 0.60 2oqjG1 ILE 48 HG23 0.15 0.03 -0.45 -0.04 0.93 0.62 2oqjG1 ILE 48 HD13 0.04 -0.00 -0.37 -0.04 0.88 0.50 2oqjG1 TYR 49 H -0.10 0.74 0.26 -0.55 8.29 8.64 2oqjG1 TYR 49 HA 0.11 0.16 0.85 -0.75 4.56 4.92 2oqjG1 TYR 49 HB2 0.12 -0.07 0.09 -0.04 3.06 3.16 2oqjG1 TYR 49 HB3 -0.04 0.03 -0.07 -0.04 2.98 2.85 2oqjG1 TYR 49 HD2 0.07 -0.03 -0.19 -0.04 7.15 6.95 2oqjG1 TYR 49 HE2 0.04 -0.02 -0.12 -0.04 6.85 6.71 2oqjG1 LYS 50 H 0.50 0.12 0.18 -0.55 8.42 8.66 2oqjG1 LYS 50 HA 0.08 0.23 0.62 -0.75 4.32 4.49 2oqjG1 LYS 50 HB2 0.25 -0.04 0.06 -0.04 1.87 2.10 2oqjG1 LYS 50 HB3 -0.05 0.02 0.29 -0.04 1.79 2.01 2oqjG1 LYS 50 HG2 -0.18 -0.03 0.23 -0.04 1.46 1.44 2oqjG1 LYS 50 HG3 -0.39 0.07 0.12 -0.04 1.46 1.23 2oqjG1 LYS 50 HD2 0.11 -0.00 0.05 -0.04 1.69 1.80 2oqjG1 LYS 50 HD3 -0.02 -0.00 0.07 -0.04 1.68 1.69 2oqjG1 LYS 50 HE2 -0.24 -0.00 0.05 -0.04 2.99 2.76 2oqjG1 LYS 50 HE3 -0.78 -0.04 0.02 -0.04 2.99 2.16 2oqjG1 ALA 51 H 0.07 0.61 -0.06 -0.55 8.40 8.47 2oqjG1 ALA 51 HA 0.16 -0.02 0.15 -0.75 4.34 3.88 2oqjG1 ALA 51 HB3 0.19 0.01 -0.14 -0.04 1.41 1.43 2oqjG1 SER 52 H -0.00 0.56 -0.12 -0.55 8.46 8.35 2oqjG1 SER 52 HA 0.05 0.17 0.92 -0.75 4.49 4.88 2oqjG1 SER 52 HB2 0.00 -0.03 0.20 -0.04 3.95 4.08 2oqjG1 SER 52 HB3 0.04 -0.02 -0.09 -0.04 3.93 3.81 2oqjG1 THR 53 H -0.13 0.41 0.12 -0.55 8.28 8.13 2oqjG1 THR 53 HA -0.14 0.07 0.75 -0.75 4.39 4.32 2oqjG1 THR 53 HB -0.84 0.04 0.13 -0.04 4.32 3.61 2oqjG1 THR 53 HG23 -0.34 -0.01 -0.13 -0.04 1.22 0.71 2oqjG1 LEU 54 H -0.07 0.16 0.21 -0.55 8.37 8.13 2oqjG1 LEU 54 HA 0.01 0.12 0.70 -0.75 4.35 4.41 2oqjG1 LEU 54 HB2 0.01 0.04 0.10 -0.04 1.64 1.75 2oqjG1 LEU 54 HB3 0.01 -0.09 0.11 -0.04 1.64 1.63 2oqjG1 LEU 54 HG 0.04 0.11 -0.14 -0.04 1.64 1.62 2oqjG1 LEU 54 HD13 0.08 0.04 -0.12 -0.04 0.93 0.89 2oqjG1 LEU 54 HD23 0.05 0.02 -0.13 -0.04 0.89 0.79 2oqjG1 LYS 55 H 0.09 0.60 0.29 -0.55 8.42 8.85 2oqjG1 LYS 55 HA 0.25 -0.05 0.47 -0.75 4.32 4.23 2oqjG1 LYS 55 HB2 0.23 -0.07 -0.08 -0.04 1.87 1.90 2oqjG1 LYS 55 HB3 0.07 0.11 0.06 -0.04 1.79 2.00 2oqjG1 LYS 55 HG2 0.06 0.13 -0.23 -0.04 1.46 1.38 2oqjG1 LYS 55 HG3 0.08 -0.08 -0.02 -0.04 1.46 1.40 2oqjG1 LYS 55 HD2 0.00 -0.08 -0.14 -0.04 1.69 1.43 2oqjG1 LYS 55 HD3 0.02 0.11 -0.06 -0.04 1.68 1.70 2oqjG1 LYS 55 HE2 -0.03 -0.04 -0.04 -0.04 2.99 2.84 2oqjG1 LYS 55 HE3 -0.02 -0.06 -0.02 -0.04 2.99 2.85 2oqjG1 THR 56 H 0.09 0.07 0.19 -0.55 8.28 8.08 2oqjG1 THR 56 HA 0.05 0.06 0.36 -0.75 4.39 4.10 2oqjG1 THR 56 HB 0.04 -0.00 0.03 -0.04 4.32 4.34 2oqjG1 THR 56 HG23 0.04 0.01 0.09 -0.04 1.22 1.32 2oqjG1 GLY 57 H 0.04 0.17 0.14 -0.55 8.43 8.23 2oqjG1 GLY 57 HA2 0.03 -0.06 0.34 -0.51 4.01 3.81 2oqjG1 GLY 57 HA3 0.03 0.16 0.78 -0.51 4.01 4.47 2oqjG1 VAL 58 H 0.03 0.56 -0.12 -0.55 8.24 8.16 2oqjG1 VAL 58 HA 0.02 0.05 0.66 -0.75 4.13 4.11 2oqjG1 VAL 58 HB 0.02 0.14 0.17 -0.04 2.12 2.41 2oqjG1 VAL 58 HG13 -0.11 0.01 -0.05 -0.04 0.97 0.78 2oqjG1 VAL 58 HG23 -0.04 -0.03 0.11 -0.04 0.95 0.95 2oqjG1 PRO 59 HA 0.09 0.05 0.39 -0.51 4.44 4.46 2oqjG1 PRO 59 HB2 0.19 -0.08 0.00 -0.04 2.28 2.35 2oqjG1 PRO 59 HB3 0.09 0.01 0.13 -0.04 2.02 2.20 2oqjG1 PRO 59 HG2 0.24 0.00 0.07 -0.04 2.03 2.29 2oqjG1 PRO 59 HG3 0.12 0.08 0.10 -0.04 2.03 2.29 2oqjG1 PRO 59 HD2 0.26 0.06 0.17 -0.04 3.68 4.14 2oqjG1 PRO 59 HD3 0.10 0.23 0.31 -0.04 3.65 4.24 2oqjG1 SER 60 H 0.05 0.09 0.17 -0.55 8.46 8.23 2oqjG1 SER 60 HA 0.06 0.22 0.41 -0.75 4.49 4.42 2oqjG1 SER 60 HB2 0.01 0.04 0.08 -0.04 3.95 4.03 2oqjG1 SER 60 HB3 0.02 0.01 0.12 -0.04 3.93 4.05 2oqjG1 ARG 61 H -0.01 -0.02 -0.25 -0.55 8.46 7.63 2oqjG1 ARG 61 HA -0.10 0.08 0.38 -0.75 4.34 3.94 2oqjG1 ARG 61 HB2 -0.25 0.06 -0.01 -0.04 1.90 1.65 2oqjG1 ARG 61 HB3 -0.12 -0.00 0.08 -0.04 1.80 1.72 2oqjG1 ARG 61 HG2 -0.10 -0.12 -0.07 -0.04 1.67 1.34 2oqjG1 ARG 61 HG3 -0.65 0.01 -0.23 -0.04 1.67 0.75 2oqjG1 ARG 61 HD2 -0.24 0.25 -0.11 -0.04 3.22 3.07 2oqjG1 ARG 61 HD3 -0.10 -0.03 -0.01 -0.04 3.22 3.03 2oqjG1 PHE 62 H 0.13 0.22 -0.45 -0.55 8.34 7.69 2oqjG1 PHE 62 HA -0.11 0.19 0.85 -0.75 4.62 4.80 2oqjG1 PHE 62 HB2 -0.02 0.15 0.00 -0.04 3.15 3.24 2oqjG1 PHE 62 HB3 -0.06 -0.05 -0.10 -0.04 3.06 2.81 2oqjG1 PHE 62 HD2 -0.07 0.07 -0.08 -0.04 7.28 7.16 2oqjG1 PHE 62 HE2 -0.00 -0.01 -0.08 -0.04 7.38 7.24 2oqjG1 PHE 62 HZ 0.12 -0.01 -0.09 -0.04 7.32 7.31 2oqjG1 SER 63 H -0.02 0.48 0.34 -0.55 8.46 8.71 2oqjG1 SER 63 HA 0.02 0.09 0.50 -0.75 4.49 4.34 2oqjG1 SER 63 HB2 -0.02 -0.00 0.08 -0.04 3.95 3.97 2oqjG1 SER 63 HB3 -0.02 0.15 -0.12 -0.04 3.93 3.90 2oqjG1 GLY 64 H 0.02 0.26 0.22 -0.55 8.43 8.38 2oqjG1 GLY 64 HA2 -0.04 0.20 1.06 -0.51 4.01 4.71 2oqjG1 GLY 64 HA3 0.10 0.13 0.46 -0.51 4.01 4.20 2oqjG1 SER 65 H 0.12 0.42 0.34 -0.55 8.46 8.80 2oqjG1 SER 65 HA 0.08 0.17 0.56 -0.75 4.49 4.55 2oqjG1 SER 65 HB2 0.01 -0.09 0.17 -0.04 3.95 4.00 2oqjG1 SER 65 HB3 0.01 0.07 -0.10 -0.04 3.93 3.87 2oqjG1 GLY 66 H 0.00 0.10 0.16 -0.55 8.43 8.14 2oqjG1 GLY 66 HA2 -0.15 -0.02 0.42 -0.51 4.01 3.76 2oqjG1 GLY 66 HA3 -0.18 0.25 1.03 -0.51 4.01 4.60 2oqjG1 SER 67 H -0.58 0.45 0.32 -0.55 8.46 8.10 2oqjG1 SER 67 HA -0.07 0.27 0.51 -0.75 4.49 4.44 2oqjG1 SER 67 HB2 -0.08 -0.07 0.07 -0.04 3.95 3.83 2oqjG1 SER 67 HB3 -0.07 0.15 -0.10 -0.04 3.93 3.87 2oqjG1 GLY 68 H -0.01 0.39 0.24 -0.55 8.43 8.50 2oqjG1 GLY 68 HA2 -0.02 -0.12 0.47 -0.51 4.01 3.83 2oqjG1 GLY 68 HA3 -0.10 0.08 0.58 -0.51 4.01 4.06 2oqjG1 THR 69 H -0.13 0.21 0.28 -0.55 8.28 8.09 2oqjG1 THR 69 HA 0.07 0.21 0.87 -0.75 4.39 4.78 2oqjG1 THR 69 HB 0.01 0.21 0.18 -0.04 4.32 4.67 2oqjG1 THR 69 HG23 -0.00 -0.02 -0.37 -0.04 1.22 0.80 2oqjG1 GLU 70 H -0.50 0.34 -0.04 -0.55 8.60 7.86 2oqjG1 GLU 70 HA -0.01 0.21 0.92 -0.75 4.29 4.66 2oqjG1 GLU 70 HB2 -0.07 0.02 -0.17 -0.04 2.09 1.83 2oqjG1 GLU 70 HB3 -0.15 -0.04 0.09 -0.04 1.99 1.85 2oqjG1 GLU 70 HG2 -0.03 -0.02 -0.22 -0.04 2.34 2.03 2oqjG1 GLU 70 HG3 0.02 0.03 0.01 -0.04 2.34 2.35 2oqjG1 PHE 71 H 0.22 0.50 0.29 -0.55 8.34 8.79 2oqjG1 PHE 71 HA 0.11 0.20 1.07 -0.75 4.62 5.24 2oqjG1 PHE 71 HB2 0.14 -0.00 0.01 -0.04 3.15 3.26 2oqjG1 PHE 71 HB3 0.27 0.11 -0.07 -0.04 3.06 3.33 2oqjG1 PHE 71 HD2 0.03 0.14 -0.30 -0.04 7.28 7.11 2oqjG1 PHE 71 HE2 -0.06 0.07 -0.33 -0.04 7.38 7.02 2oqjG1 PHE 71 HZ -0.08 0.08 -0.40 -0.04 7.32 6.88 2oqjG1 THR 72 H 0.26 0.58 0.31 -0.55 8.28 8.88 2oqjG1 THR 72 HA 0.18 0.27 1.14 -0.75 4.39 5.23 2oqjG1 THR 72 HB 0.05 -0.07 -0.09 -0.04 4.32 4.17 2oqjG1 THR 72 HG23 -0.01 -0.03 -0.20 -0.04 1.22 0.94 2oqjG1 LEU 73 H -0.28 0.85 0.44 -0.55 8.37 8.83 2oqjG1 LEU 73 HA -0.46 0.27 1.00 -0.75 4.35 4.40 2oqjG1 LEU 73 HB2 -2.79 -0.00 -0.02 -0.04 1.64 -1.22 2oqjG1 LEU 73 HB3 -1.33 -0.05 0.13 -0.04 1.64 0.35 2oqjG1 LEU 73 HG -0.52 0.00 -0.32 -0.04 1.64 0.76 2oqjG1 LEU 73 HD13 -0.46 0.04 -0.09 -0.04 0.93 0.39 2oqjG1 LEU 73 HD23 -0.59 -0.02 -0.14 -0.04 0.89 0.11 2oqjG1 THR 74 H -0.23 0.80 0.36 -0.55 8.28 8.67 2oqjG1 THR 74 HA -0.20 0.29 1.12 -0.75 4.39 4.85 2oqjG1 THR 74 HB -0.12 0.01 0.04 -0.04 4.32 4.21 2oqjG1 THR 74 HG23 -0.11 -0.01 -0.21 -0.04 1.22 0.84 2oqjG1 ILE 75 H -0.25 0.53 0.23 -0.55 8.25 8.21 2oqjG1 ILE 75 HA -0.41 0.34 0.90 -0.75 4.18 4.25 2oqjG1 ILE 75 HB -0.34 -0.09 0.12 -0.04 1.89 1.54 2oqjG1 ILE 75 HG12 -0.45 0.03 -0.16 -0.04 1.49 0.88 2oqjG1 ILE 75 HG13 -0.36 -0.04 -0.23 -0.04 1.21 0.54 2oqjG1 ILE 75 HG23 -0.68 -0.01 -0.27 -0.04 0.93 -0.07 2oqjG1 ILE 75 HD13 -0.48 -0.01 -0.09 -0.04 0.88 0.26 2oqjG1 SER 76 H -0.23 0.76 0.11 -0.55 8.46 8.54 2oqjG1 SER 76 HA -0.14 -0.01 0.73 -0.75 4.49 4.32 2oqjG1 SER 76 HB2 -0.11 0.03 0.20 -0.04 3.95 4.03 2oqjG1 SER 76 HB3 -0.09 -0.03 0.03 -0.04 3.93 3.80 2oqjG1 GLY 77 H -0.14 0.32 -0.00 -0.55 8.43 8.05 2oqjG1 GLY 77 HA2 -0.11 0.13 0.12 -0.51 4.01 3.65 2oqjG1 GLY 77 HA3 -0.11 0.10 0.69 -0.51 4.01 4.18 2oqjG1 LEU 78 H -0.15 0.32 0.04 -0.55 8.37 8.03 2oqjG1 LEU 78 HA -0.25 0.05 0.36 -0.75 4.35 3.76 2oqjG1 LEU 78 HB2 -0.18 -0.11 0.21 -0.04 1.64 1.52 2oqjG1 LEU 78 HB3 -0.37 0.09 -0.11 -0.04 1.64 1.21 2oqjG1 LEU 78 HG -0.24 0.14 0.02 -0.04 1.64 1.52 2oqjG1 LEU 78 HD13 -0.31 0.01 -0.13 -0.04 0.93 0.46 2oqjG1 LEU 78 HD23 -0.39 0.00 -0.09 -0.04 0.89 0.37 2oqjG1 GLN 79 H -0.14 0.12 0.17 -0.55 8.47 8.07 2oqjG1 GLN 79 HA -0.06 0.22 0.84 -0.75 4.36 4.60 2oqjG1 GLN 79 HB2 0.05 -0.11 0.05 -0.04 2.15 2.09 2oqjG1 GLN 79 HB3 0.08 -0.03 0.18 -0.04 2.02 2.20 2oqjG1 GLN 79 HG2 -0.07 0.12 -0.04 -0.04 2.40 2.36 2oqjG1 GLN 79 HG3 0.01 0.02 0.02 -0.04 2.39 2.39 2oqjG1 GLN 79 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 2oqjG1 GLN 79 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 2oqjG1 PHE 80 H 0.21 0.19 0.14 -0.55 8.34 8.33 2oqjG1 PHE 80 HA 0.41 0.13 0.49 -0.75 4.62 4.90 2oqjG1 PHE 80 HB2 0.09 -0.03 0.14 -0.04 3.15 3.30 2oqjG1 PHE 80 HB3 0.10 0.08 0.01 -0.04 3.06 3.21 2oqjG1 PHE 80 HD2 0.02 0.00 0.06 -0.04 7.28 7.32 2oqjG1 PHE 80 HE2 -0.03 0.03 0.01 -0.04 7.38 7.35 2oqjG1 PHE 80 HZ -0.01 0.03 0.02 -0.04 7.32 7.32 2oqjG1 ASP 81 H 0.22 0.02 -0.14 -0.55 8.40 7.96 2oqjG1 ASP 81 HA 0.18 0.15 0.42 -0.75 4.63 4.63 2oqjG1 ASP 81 HB2 0.14 -0.03 0.08 -0.04 2.71 2.85 2oqjG1 ASP 81 HB3 0.13 -0.03 -0.01 -0.04 2.70 2.75 2oqjG1 ASP 82 H 0.09 0.10 -0.58 -0.55 8.40 7.46 2oqjG1 ASP 82 HA 0.21 0.11 0.21 -0.75 4.63 4.40 2oqjG1 ASP 82 HB2 -0.21 0.10 0.05 -0.04 2.71 2.61 2oqjG1 ASP 82 HB3 -0.05 0.03 0.04 -0.04 2.70 2.68 2oqjG1 PHE 83 H 0.29 0.24 -0.55 -0.55 8.34 7.77 2oqjG1 PHE 83 HA 0.16 0.05 0.69 -0.75 4.62 4.77 2oqjG1 PHE 83 HB2 0.12 0.07 0.16 -0.04 3.15 3.46 2oqjG1 PHE 83 HB3 0.11 0.06 0.08 -0.04 3.06 3.28 2oqjG1 PHE 83 HD2 0.09 0.16 -0.25 -0.04 7.28 7.24 2oqjG1 PHE 83 HE2 -0.10 0.03 -0.37 -0.04 7.38 6.90 2oqjG1 PHE 83 HZ -0.08 -0.09 -0.42 -0.04 7.32 6.68 2oqjG1 ALA 84 H 0.22 0.26 0.33 -0.55 8.40 8.67 2oqjG1 ALA 84 HA 0.08 0.05 0.58 -0.75 4.34 4.30 2oqjG1 ALA 84 HB3 -0.13 0.08 -0.17 -0.04 1.41 1.15 2oqjG1 THR 85 H -0.09 0.66 0.35 -0.55 8.28 8.64 2oqjG1 THR 85 HA -0.00 0.31 1.18 -0.75 4.39 5.12 2oqjG1 THR 85 HB -0.04 0.03 0.13 -0.04 4.32 4.41 2oqjG1 THR 85 HG23 -0.31 -0.01 -0.20 -0.04 1.22 0.66 2oqjG1 TYR 86 H 0.11 0.67 0.39 -0.55 8.29 8.91 2oqjG1 TYR 86 HA 0.10 0.36 1.14 -0.75 4.56 5.40 2oqjG1 TYR 86 HB2 0.10 -0.02 0.11 -0.04 3.06 3.22 2oqjG1 TYR 86 HB3 0.23 -0.02 -0.00 -0.04 2.98 3.15 2oqjG1 TYR 86 HD2 0.08 0.04 -0.12 -0.04 7.15 7.12 2oqjG1 TYR 86 HE2 0.08 0.03 -0.05 -0.04 6.85 6.87 2oqjG1 HIS 87 H 0.45 0.64 0.33 -0.55 8.41 9.29 2oqjG1 HIS 87 HA 0.27 0.06 0.91 -0.75 4.63 5.12 2oqjG1 HIS 87 HB2 0.31 -0.05 -0.00 -0.04 3.26 3.47 2oqjG1 HIS 87 HB3 0.25 0.07 -0.06 -0.04 3.20 3.42 2oqjG1 HIS 87 HD2 0.09 0.00 -0.27 -0.04 6.97 6.74 2oqjG1 HIS 87 HE1 -0.00 0.04 -0.11 -0.04 7.75 7.63 2oqjG1 CYS 88 H 0.16 0.05 0.15 -0.55 8.50 8.32 2oqjG1 CYS 88 HA -0.42 0.38 1.10 -0.75 4.58 4.88 2oqjG1 CYS 88 HB2 -1.00 0.08 0.01 -0.04 2.97 2.02 2oqjG1 CYS 88 HB3 -1.76 0.03 -0.04 -0.04 2.97 1.16 2oqjG1 GLN 89 H -0.25 0.59 0.31 -0.55 8.47 8.57 2oqjG1 GLN 89 HA -0.28 0.24 0.94 -0.75 4.36 4.51 2oqjG1 GLN 89 HB2 -0.19 0.01 -0.27 -0.04 2.15 1.65 2oqjG1 GLN 89 HB3 0.17 -0.07 -0.04 -0.04 2.02 2.04 2oqjG1 GLN 89 HG2 -0.30 0.06 -0.40 -0.04 2.40 1.73 2oqjG1 GLN 89 HG3 -1.46 0.00 -0.19 -0.04 2.39 0.70 2oqjG1 GLN 89 HE21 -0.07 -0.00 -0.15 -0.04 6.97 6.71 2oqjG1 GLN 89 HE22 -0.43 0.01 -0.17 -0.04 7.69 7.06 2oqjG1 HIS 90 H -0.14 0.69 0.31 -0.55 8.41 8.73 2oqjG1 HIS 90 HA -0.19 0.27 1.06 -0.75 4.63 5.02 2oqjG1 HIS 90 HB2 -0.18 -0.02 0.01 -0.04 3.26 3.03 2oqjG1 HIS 90 HB3 -0.13 0.00 0.09 -0.04 3.20 3.12 2oqjG1 HIS 90 HD2 -0.06 0.02 -0.13 -0.04 6.97 6.75 2oqjG1 HIS 90 HE1 -0.01 -0.04 -0.09 -0.04 7.75 7.57 2oqjG1 TYR 91 H -0.49 0.33 0.07 -0.55 8.29 7.64 2oqjG1 TYR 91 HA -0.40 0.22 0.99 -0.75 4.56 4.62 2oqjG1 TYR 91 HB2 -0.19 0.08 -0.08 -0.04 3.06 2.82 2oqjG1 TYR 91 HB3 -0.17 -0.01 -0.15 -0.04 2.98 2.61 2oqjG1 TYR 91 HD2 -0.11 0.03 -0.20 -0.04 7.15 6.82 2oqjG1 TYR 91 HE2 0.15 -0.02 -0.23 -0.04 6.85 6.71 2oqjG1 ALA 92 H -0.29 0.54 0.11 -0.55 8.40 8.20 2oqjG1 ALA 92 HA -0.44 0.05 0.56 -0.75 4.34 3.76 2oqjG1 ALA 92 HB3 -0.23 0.02 -0.07 -0.04 1.41 1.08 2oqjG1 GLY 93 H -0.33 0.12 0.12 -0.55 8.43 7.79 2oqjG1 GLY 93 HA2 -0.39 0.03 0.36 -0.51 4.01 3.50 2oqjG1 GLY 93 HA3 -0.21 -0.02 0.50 -0.51 4.01 3.77 2oqjG1 TYR 94 H -0.03 0.06 0.29 -0.55 8.29 8.06 2oqjG1 TYR 94 HA -0.06 0.20 0.86 -0.75 4.56 4.80 2oqjG1 TYR 94 HB2 -0.04 -0.02 0.08 -0.04 3.06 3.03 2oqjG1 TYR 94 HB3 -0.04 0.02 0.12 -0.04 2.98 3.04 2oqjG1 TYR 94 HD2 -0.04 0.02 0.01 -0.04 7.15 7.10 2oqjG1 TYR 94 HE2 -0.03 -0.00 -0.02 -0.04 6.85 6.75 2oqjG1 SER 95 H -0.03 0.10 0.21 -0.55 8.46 8.20 2oqjG1 SER 95 HA 0.01 0.16 0.72 -0.75 4.49 4.62 2oqjG1 SER 95 HB2 0.01 -0.10 0.11 -0.04 3.95 3.93 2oqjG1 SER 95 HB3 -0.05 0.05 0.05 -0.04 3.93 3.95 2oqjG1 ALA 96 H -0.04 0.32 0.27 -0.55 8.40 8.41 2oqjG1 ALA 96 HA -0.20 0.20 0.52 -0.75 4.34 4.10 2oqjG1 ALA 96 HB3 -0.17 0.01 -0.01 -0.04 1.41 1.19 2oqjG1 THR 97 H -0.23 0.55 0.33 -0.55 8.28 8.39 2oqjG1 THR 97 HA 0.02 0.10 0.68 -0.75 4.39 4.44 2oqjG1 THR 97 HB 0.02 0.06 0.06 -0.04 4.32 4.42 2oqjG1 THR 97 HG23 0.05 0.05 -0.02 -0.04 1.22 1.26 2oqjG1 PHE 98 H 0.25 0.17 0.20 -0.55 8.34 8.41 2oqjG1 PHE 98 HA 0.01 0.20 1.05 -0.75 4.62 5.12 2oqjG1 PHE 98 HB2 -0.01 0.00 0.07 -0.04 3.15 3.18 2oqjG1 PHE 98 HB3 0.02 0.07 0.14 -0.04 3.06 3.24 2oqjG1 PHE 98 HD2 -0.04 0.01 -0.13 -0.04 7.28 7.08 2oqjG1 PHE 98 HE2 -0.28 0.00 -0.17 -0.04 7.38 6.90 2oqjG1 PHE 98 HZ -0.22 0.00 -0.13 -0.04 7.32 6.93 2oqjG1 GLY 99 H 0.19 0.49 0.27 -0.55 8.43 8.83 2oqjG1 GLY 99 HA2 0.10 0.20 0.66 -0.51 4.01 4.46 2oqjG1 GLY 99 HA3 0.11 -0.10 0.33 -0.51 4.01 3.84 2oqjG1 GLN 100 H 0.11 0.04 0.19 -0.55 8.47 8.26 2oqjG1 GLN 100 HA 0.10 0.13 0.47 -0.75 4.36 4.31 2oqjG1 GLN 100 HB2 0.09 0.04 0.18 -0.04 2.15 2.41 2oqjG1 GLN 100 HB3 0.07 0.03 0.14 -0.04 2.02 2.22 2oqjG1 GLN 100 HG2 0.06 0.00 0.10 -0.04 2.40 2.51 2oqjG1 GLN 100 HG3 0.07 0.04 0.06 -0.04 2.39 2.52 2oqjG1 GLN 100 HE21 0.05 0.02 0.17 -0.04 6.97 7.17 2oqjG1 GLN 100 HE22 0.05 -0.00 0.09 -0.04 7.69 7.78 2oqjG1 GLY 101 H 0.16 -0.14 -0.17 -0.55 8.43 7.73 2oqjG1 GLY 101 HA2 0.09 0.09 0.40 -0.51 4.01 4.08 2oqjG1 GLY 101 HA3 0.08 0.17 0.71 -0.51 4.01 4.46 2oqjG1 THR 102 H 0.06 0.52 0.31 -0.55 8.28 8.62 2oqjG1 THR 102 HA 0.10 0.38 0.96 -0.75 4.39 5.08 2oqjG1 THR 102 HB 0.19 -0.10 0.10 -0.04 4.32 4.47 2oqjG1 THR 102 HG23 0.10 -0.02 -0.34 -0.04 1.22 0.92 2oqjG1 ARG 103 H 0.09 0.73 0.33 -0.55 8.46 9.05 2oqjG1 ARG 103 HA 0.11 0.18 0.97 -0.75 4.34 4.85 2oqjG1 ARG 103 HB2 0.07 0.03 0.06 -0.04 1.90 2.02 2oqjG1 ARG 103 HB3 0.09 -0.09 0.15 -0.04 1.80 1.91 2oqjG1 ARG 103 HG2 0.14 0.00 -0.20 -0.04 1.67 1.56 2oqjG1 ARG 103 HG3 0.09 0.03 -0.07 -0.04 1.67 1.69 2oqjG1 ARG 103 HD2 0.08 -0.01 -0.07 -0.04 3.22 3.18 2oqjG1 ARG 103 HD3 0.05 0.01 -0.05 -0.04 3.22 3.19 2oqjG1 VAL 104 H 0.20 0.71 0.37 -0.55 8.24 8.97 2oqjG1 VAL 104 HA 0.18 0.20 1.00 -0.75 4.13 4.77 2oqjG1 VAL 104 HB 0.24 -0.08 0.32 -0.04 2.12 2.56 2oqjG1 VAL 104 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.80 2oqjG1 VAL 104 HG23 0.16 0.01 -0.06 -0.04 0.95 1.02 2oqjG1 GLU 105 H 0.27 0.64 0.38 -0.55 8.60 9.34 2oqjG1 GLU 105 HA 0.29 0.17 0.91 -0.75 4.29 4.90 2oqjG1 GLU 105 HB2 0.29 0.03 0.07 -0.04 2.09 2.45 2oqjG1 GLU 105 HB3 0.28 -0.01 -0.13 -0.04 1.99 2.10 2oqjG1 GLU 105 HG2 0.20 0.04 -0.11 -0.04 2.34 2.43 2oqjG1 GLU 105 HG3 0.27 -0.03 -0.17 -0.04 2.34 2.36 2oqjG1 ILE 106 H -0.11 0.12 0.15 -0.55 8.25 7.86 2oqjG1 ILE 106 HA -0.09 0.21 0.66 -0.75 4.18 4.21 2oqjG1 ILE 106 HB -0.24 -0.00 0.11 -0.04 1.89 1.72 2oqjG1 ILE 106 HG12 -1.14 -0.02 -0.02 -0.04 1.49 0.28 2oqjG1 ILE 106 HG13 -1.17 -0.07 0.02 -0.04 1.21 -0.05 2oqjG1 ILE 106 HG23 -0.15 0.03 -0.10 -0.04 0.93 0.67 2oqjG1 ILE 106 HD13 -0.25 0.01 -0.01 -0.04 0.88 0.58 2oqjG1 LYS 107 H 0.04 0.60 0.24 -0.55 8.42 8.75 2oqjG1 LYS 107 HA 0.08 0.00 0.40 -0.75 4.32 4.05 2oqjG1 LYS 107 HB2 0.08 -0.02 -0.32 -0.04 1.87 1.57 2oqjG1 LYS 107 HB3 0.02 -0.06 -0.11 -0.04 1.79 1.59 2oqjG1 LYS 107 HG2 0.03 -0.06 -0.15 -0.04 1.46 1.25 2oqjG1 LYS 107 HG3 0.02 0.07 -0.20 -0.04 1.46 1.31 2oqjG1 LYS 107 HD2 0.14 -0.03 -0.03 -0.04 1.69 1.74 2oqjG1 LYS 107 HD3 0.08 0.16 -0.09 -0.04 1.68 1.80 2oqjG1 LYS 107 HE2 0.08 -0.02 -0.00 -0.04 2.99 3.01 2oqjG1 LYS 107 HE3 0.05 -0.04 -0.05 -0.04 2.99 2.92 2oqjG1 ARG 108 H -0.28 0.29 0.21 -0.55 8.46 8.13 2oqjG1 ARG 108 HA -0.13 0.03 0.30 -0.75 4.34 3.78 2oqjG1 ARG 108 HB2 -0.22 -0.09 0.12 -0.04 1.90 1.68 2oqjG1 ARG 108 HB3 -0.24 0.10 -0.02 -0.04 1.80 1.60 2oqjG1 ARG 108 HG2 -0.48 0.08 -0.12 -0.04 1.67 1.10 2oqjG1 ARG 108 HG3 -1.33 -0.09 -0.09 -0.04 1.67 0.12 2oqjG1 ARG 108 HD2 -0.50 -0.10 -0.16 -0.04 3.22 2.42 2oqjG1 ARG 108 HD3 -0.36 0.38 -0.25 -0.04 3.22 2.95 2oqjG1 THR 109 H -0.09 0.10 0.08 -0.55 8.28 7.83 2oqjG1 THR 109 HA 0.05 0.02 0.40 -0.75 4.39 4.11 2oqjG1 THR 109 HB 0.04 0.05 0.07 -0.04 4.32 4.44 2oqjG1 THR 109 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 2oqjG1 VAL 110 H 0.13 0.04 0.15 -0.55 8.24 8.01 2oqjG1 VAL 110 HA 0.37 0.13 0.41 -0.75 4.13 4.28 2oqjG1 VAL 110 HB 0.11 -0.05 0.12 -0.04 2.12 2.27 2oqjG1 VAL 110 HG13 0.17 0.03 -0.09 -0.04 0.97 1.03 2oqjG1 VAL 110 HG23 0.13 -0.01 0.06 -0.04 0.95 1.09 2oqjG1 ALA 111 H 0.32 0.60 0.38 -0.55 8.40 9.15 2oqjG1 ALA 111 HA 0.11 0.10 0.82 -0.75 4.34 4.62 2oqjG1 ALA 111 HB3 0.12 0.02 -0.01 -0.04 1.41 1.50 2oqjG1 ALA 112 H 0.08 0.15 0.10 -0.55 8.40 8.18 2oqjG1 ALA 112 HA 0.01 -0.01 0.63 -0.75 4.34 4.21 2oqjG1 ALA 112 HB3 0.04 0.01 -0.03 -0.04 1.41 1.39 2oqjG1 PRO 113 HA 0.12 0.34 0.21 -0.51 4.44 4.59 2oqjG1 PRO 113 HB2 -0.07 -0.03 -0.22 -0.04 2.28 1.92 2oqjG1 PRO 113 HB3 -0.14 0.02 -0.15 -0.04 2.02 1.71 2oqjG1 PRO 113 HG2 -0.14 0.01 -0.06 -0.04 2.03 1.80 2oqjG1 PRO 113 HG3 -0.36 0.03 -0.09 -0.04 2.03 1.57 2oqjG1 PRO 113 HD2 -0.10 -0.03 0.14 -0.04 3.68 3.65 2oqjG1 PRO 113 HD3 -0.68 0.15 0.15 -0.04 3.65 3.23 2oqjG1 SER 114 H 0.09 0.57 0.25 -0.55 8.46 8.83 2oqjG1 SER 114 HA -0.12 0.12 0.84 -0.75 4.49 4.58 2oqjG1 SER 114 HB2 0.20 -0.11 0.18 -0.04 3.95 4.18 2oqjG1 SER 114 HB3 -0.07 -0.00 0.03 -0.04 3.93 3.85 2oqjG1 VAL 115 H -0.30 0.18 0.09 -0.55 8.24 7.67 2oqjG1 VAL 115 HA -0.11 0.36 0.79 -0.75 4.13 4.42 2oqjG1 VAL 115 HB -0.20 -0.03 0.03 -0.04 2.12 1.89 2oqjG1 VAL 115 HG13 -0.13 0.01 -0.19 -0.04 0.97 0.62 2oqjG1 VAL 115 HG23 -0.13 0.02 -0.15 -0.04 0.95 0.66 2oqjG1 PHE 116 H 0.07 0.67 0.40 -0.55 8.34 8.93 2oqjG1 PHE 116 HA -0.15 0.14 0.87 -0.75 4.62 4.72 2oqjG1 PHE 116 HB2 -0.04 -0.07 0.09 -0.04 3.15 3.08 2oqjG1 PHE 116 HB3 -0.42 0.05 0.03 -0.04 3.06 2.67 2oqjG1 PHE 116 HD2 -0.01 0.03 -0.05 -0.04 7.28 7.21 2oqjG1 PHE 116 HE2 0.02 -0.02 -0.07 -0.04 7.38 7.27 2oqjG1 PHE 116 HZ 0.02 -0.01 -0.07 -0.04 7.32 7.22 2oqjG1 ILE 117 H -0.15 0.20 0.18 -0.55 8.25 7.93 2oqjG1 ILE 117 HA 0.03 0.29 1.06 -0.75 4.18 4.81 2oqjG1 ILE 117 HB 0.03 -0.03 -0.13 -0.04 1.89 1.73 2oqjG1 ILE 117 HG12 0.52 -0.02 -0.20 -0.04 1.49 1.74 2oqjG1 ILE 117 HG13 0.35 0.11 -0.00 -0.04 1.21 1.63 2oqjG1 ILE 117 HG23 0.14 -0.02 -0.19 -0.04 0.93 0.82 2oqjG1 ILE 117 HD13 0.26 -0.02 -0.19 -0.04 0.88 0.89 2oqjG1 PHE 118 H 0.30 0.61 0.29 -0.55 8.34 8.99 2oqjG1 PHE 118 HA 0.01 0.19 0.94 -0.75 4.62 5.01 2oqjG1 PHE 118 HB2 0.08 -0.11 0.15 -0.04 3.15 3.23 2oqjG1 PHE 118 HB3 0.01 0.08 0.04 -0.04 3.06 3.15 2oqjG1 PHE 118 HD2 0.06 0.01 -0.09 -0.04 7.28 7.22 2oqjG1 PHE 118 HE2 0.03 -0.03 -0.09 -0.04 7.38 7.25 2oqjG1 PHE 118 HZ -0.11 -0.02 -0.08 -0.04 7.32 7.07 2oqjG1 PRO 119 HA -0.18 0.09 0.57 -0.51 4.44 4.42 2oqjG1 PRO 119 HB2 -0.28 0.11 -0.01 -0.04 2.28 2.06 2oqjG1 PRO 119 HB3 -0.89 0.01 0.09 -0.04 2.02 1.19 2oqjG1 PRO 119 HG2 -0.34 0.02 0.06 -0.04 2.03 1.74 2oqjG1 PRO 119 HG3 -1.13 0.03 0.02 -0.04 2.03 0.90 2oqjG1 PRO 119 HD2 -0.04 0.07 0.18 -0.04 3.68 3.85 2oqjG1 PRO 119 HD3 -0.13 0.18 0.18 -0.04 3.65 3.84 2oqjG1 PRO 120 HA -0.10 0.15 0.70 -0.51 4.44 4.68 2oqjG1 PRO 120 HB2 -0.23 0.08 0.04 -0.04 2.28 2.12 2oqjG1 PRO 120 HB3 -0.25 -0.24 0.16 -0.04 2.02 1.64 2oqjG1 PRO 120 HG2 -0.41 0.02 0.01 -0.04 2.03 1.61 2oqjG1 PRO 120 HG3 -0.97 0.02 -0.01 -0.04 2.03 1.03 2oqjG1 PRO 120 HD2 -0.09 0.07 0.17 -0.04 3.68 3.79 2oqjG1 PRO 120 HD3 -0.15 0.13 0.02 -0.04 3.65 3.61 2oqjG1 SER 121 H -0.08 0.09 0.21 -0.55 8.46 8.14 2oqjG1 SER 121 HA -0.05 0.18 0.61 -0.75 4.49 4.47 2oqjG1 SER 121 HB2 -0.04 -0.05 0.15 -0.04 3.95 3.97 2oqjG1 SER 121 HB3 -0.05 0.15 0.16 -0.04 3.93 4.15 2oqjG1 ASP 122 H -0.03 0.22 0.19 -0.55 8.40 8.22 2oqjG1 ASP 122 HA -0.03 0.13 0.41 -0.75 4.63 4.39 2oqjG1 ASP 122 HB2 -0.02 -0.02 0.13 -0.04 2.71 2.76 2oqjG1 ASP 122 HB3 -0.01 0.05 0.04 -0.04 2.70 2.73 2oqjG1 GLU 123 H -0.03 0.04 -0.25 -0.55 8.60 7.81 2oqjG1 GLU 123 HA -0.02 0.15 0.51 -0.75 4.29 4.18 2oqjG1 GLU 123 HB2 -0.02 0.00 0.08 -0.04 2.09 2.11 2oqjG1 GLU 123 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.92 2oqjG1 GLU 123 HG2 -0.02 0.02 -0.06 -0.04 2.34 2.24 2oqjG1 GLU 123 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 2oqjG1 GLN 124 H -0.05 0.07 -0.12 -0.55 8.47 7.82 2oqjG1 GLN 124 HA -0.04 0.08 0.49 -0.75 4.36 4.13 2oqjG1 GLN 124 HB2 -0.06 -0.06 0.13 -0.04 2.15 2.12 2oqjG1 GLN 124 HB3 -0.08 0.06 0.15 -0.04 2.02 2.11 2oqjG1 GLN 124 HG2 -0.06 0.03 -0.00 -0.04 2.40 2.32 2oqjG1 GLN 124 HG3 -0.05 -0.01 0.01 -0.04 2.39 2.30 2oqjG1 GLN 124 HE21 -0.07 0.00 -0.25 -0.04 6.97 6.60 2oqjG1 GLN 124 HE22 -0.06 0.01 -0.18 -0.04 7.69 7.43 2oqjG1 LEU 125 H -0.07 0.46 -0.14 -0.55 8.37 8.08 2oqjG1 LEU 125 HA -0.09 0.13 0.35 -0.75 4.35 3.99 2oqjG1 LEU 125 HB2 -0.10 0.11 -0.00 -0.04 1.64 1.61 2oqjG1 LEU 125 HB3 -0.03 0.05 0.01 -0.04 1.64 1.63 2oqjG1 LEU 125 HG -0.01 0.01 -0.08 -0.04 1.64 1.52 2oqjG1 LEU 125 HD13 0.05 -0.00 -0.14 -0.04 0.93 0.80 2oqjG1 LEU 125 HD23 -0.15 -0.02 -0.10 -0.04 0.89 0.58 2oqjG1 LYS 126 H -0.03 0.36 -0.31 -0.55 8.42 7.89 2oqjG1 LYS 126 HA -0.00 0.03 0.43 -0.75 4.32 4.02 2oqjG1 LYS 126 HB2 -0.01 0.09 0.17 -0.04 1.87 2.07 2oqjG1 LYS 126 HB3 -0.01 0.10 0.12 -0.04 1.79 1.96 2oqjG1 LYS 126 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.37 2oqjG1 LYS 126 HG3 -0.01 0.00 0.02 -0.04 1.46 1.43 2oqjG1 LYS 126 HD2 0.00 -0.00 0.05 -0.04 1.69 1.69 2oqjG1 LYS 126 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 2oqjG1 LYS 126 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.93 2oqjG1 LYS 126 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 2oqjG1 SER 127 H -0.03 0.25 -0.38 -0.55 8.46 7.75 2oqjG1 SER 127 HA -0.01 0.09 0.58 -0.75 4.49 4.39 2oqjG1 SER 127 HB2 -0.02 -0.05 0.13 -0.04 3.95 3.96 2oqjG1 SER 127 HB3 -0.02 0.00 0.10 -0.04 3.93 3.98 2oqjG1 GLY 128 H -0.03 0.30 -0.25 -0.55 8.43 7.91 2oqjG1 GLY 128 HA2 -0.01 -0.00 0.24 -0.51 4.01 3.73 2oqjG1 GLY 128 HA3 -0.01 0.17 0.85 -0.51 4.01 4.51 2oqjG1 THR 129 H -0.04 0.42 0.14 -0.55 8.28 8.25 2oqjG1 THR 129 HA -0.04 0.13 1.09 -0.75 4.39 4.82 2oqjG1 THR 129 HB -0.05 -0.04 -0.10 -0.04 4.32 4.09 2oqjG1 THR 129 HG23 -0.05 0.01 -0.09 -0.04 1.22 1.05 2oqjG1 ALA 130 H -0.09 0.93 0.31 -0.55 8.40 9.00 2oqjG1 ALA 130 HA -0.25 0.08 0.89 -0.75 4.34 4.31 2oqjG1 ALA 130 HB3 -0.47 0.00 -0.05 -0.04 1.41 0.85 2oqjG1 SER 131 H -0.16 0.13 0.09 -0.55 8.46 7.97 2oqjG1 SER 131 HA -0.12 0.40 1.04 -0.75 4.49 5.06 2oqjG1 SER 131 HB2 -0.07 -0.08 0.12 -0.04 3.95 3.88 2oqjG1 SER 131 HB3 -0.04 0.02 -0.07 -0.04 3.93 3.80 2oqjG1 VAL 132 H -0.17 0.71 0.25 -0.55 8.24 8.49 2oqjG1 VAL 132 HA 0.11 0.28 0.89 -0.75 4.13 4.65 2oqjG1 VAL 132 HB -0.39 -0.07 0.14 -0.04 2.12 1.76 2oqjG1 VAL 132 HG13 0.54 0.01 -0.14 -0.04 0.97 1.35 2oqjG1 VAL 132 HG23 -0.08 0.01 -0.09 -0.04 0.95 0.75 2oqjG1 VAL 133 H 0.30 0.50 0.26 -0.55 8.24 8.75 2oqjG1 VAL 133 HA 0.35 0.31 0.97 -0.75 4.13 5.02 2oqjG1 VAL 133 HB 0.32 0.00 0.08 -0.04 2.12 2.48 2oqjG1 VAL 133 HG13 0.26 -0.02 -0.21 -0.04 0.97 0.97 2oqjG1 VAL 133 HG23 0.09 0.00 -0.20 -0.04 0.95 0.79 2oqjG1 CYS 134 H 0.46 0.63 0.35 -0.55 8.50 9.38 2oqjG1 CYS 134 HA 0.20 0.28 1.11 -0.75 4.58 5.41 2oqjG1 CYS 134 HB2 -0.22 -0.00 -0.07 -0.04 2.97 2.64 2oqjG1 CYS 134 HB3 -0.04 -0.07 0.12 -0.04 2.97 2.94 2oqjG1 LEU 135 H 0.22 0.73 0.30 -0.55 8.37 9.07 2oqjG1 LEU 135 HA 0.21 0.20 0.97 -0.75 4.35 4.97 2oqjG1 LEU 135 HB2 0.34 -0.04 0.01 -0.04 1.64 1.91 2oqjG1 LEU 135 HB3 0.43 0.00 0.15 -0.04 1.64 2.18 2oqjG1 LEU 135 HG 0.34 0.02 -0.32 -0.04 1.64 1.64 2oqjG1 LEU 135 HD13 0.17 0.03 -0.09 -0.04 0.93 0.99 2oqjG1 LEU 135 HD23 0.18 -0.01 -0.07 -0.04 0.89 0.95 2oqjG1 LEU 136 H 0.18 0.71 0.31 -0.55 8.37 9.03 2oqjG1 LEU 136 HA 0.09 0.20 0.79 -0.75 4.35 4.67 2oqjG1 LEU 136 HB2 0.15 -0.03 0.17 -0.04 1.64 1.89 2oqjG1 LEU 136 HB3 0.07 -0.00 -0.04 -0.04 1.64 1.63 2oqjG1 LEU 136 HG -0.10 0.03 -0.16 -0.04 1.64 1.36 2oqjG1 LEU 136 HD13 -0.05 0.01 -0.41 -0.04 0.93 0.43 2oqjG1 LEU 136 HD23 -0.27 0.00 -0.18 -0.04 0.89 0.40 2oqjG1 ASN 137 H 0.19 0.70 0.19 -0.55 8.53 9.07 2oqjG1 ASN 137 HA 0.17 0.04 0.74 -0.75 4.76 4.97 2oqjG1 ASN 137 HB2 0.32 0.06 0.02 -0.04 2.88 3.24 2oqjG1 ASN 137 HB3 0.25 0.00 0.09 -0.04 2.79 3.09 2oqjG1 ASN 137 HD21 0.06 -0.03 -0.05 -0.04 7.03 6.97 2oqjG1 ASN 137 HD22 0.14 0.03 -0.07 -0.04 7.74 7.80 2oqjG1 ASN 138 H 0.03 0.09 0.18 -0.55 8.53 8.28 2oqjG1 ASN 138 HA -0.07 0.01 0.31 -0.75 4.76 4.25 2oqjG1 ASN 138 HB2 0.06 0.10 -0.11 -0.04 2.88 2.89 2oqjG1 ASN 138 HB3 0.01 0.01 0.03 -0.04 2.79 2.80 2oqjG1 ASN 138 HD21 0.00 -0.03 -0.05 -0.04 7.03 6.92 2oqjG1 ASN 138 HD22 0.01 0.04 -0.05 -0.04 7.74 7.70 2oqjG1 PHE 139 H -0.43 0.68 0.24 -0.55 8.34 8.27 2oqjG1 PHE 139 HA -0.01 0.26 0.74 -0.75 4.62 4.86 2oqjG1 PHE 139 HB2 -0.51 0.09 0.01 -0.04 3.15 2.70 2oqjG1 PHE 139 HB3 -0.18 -0.07 -0.32 -0.04 3.06 2.45 2oqjG1 PHE 139 HD2 0.02 0.11 -0.40 -0.04 7.28 6.97 2oqjG1 PHE 139 HE2 0.03 0.07 -0.03 -0.04 7.38 7.40 2oqjG1 PHE 139 HZ 0.04 -0.02 -0.18 -0.04 7.32 7.12 2oqjG1 TYR 140 H 0.31 0.65 0.35 -0.55 8.29 9.05 2oqjG1 TYR 140 HA 0.37 0.00 0.49 -0.75 4.56 4.67 2oqjG1 TYR 140 HB2 0.07 0.06 -0.09 -0.04 3.06 3.07 2oqjG1 TYR 140 HB3 0.11 0.04 0.03 -0.04 2.98 3.13 2oqjG1 TYR 140 HD2 0.13 -0.01 -0.19 -0.04 7.15 7.04 2oqjG1 TYR 140 HE2 0.12 -0.00 -0.03 -0.04 6.85 6.90 2oqjG1 PRO 141 HA -0.88 0.15 0.31 -0.51 4.44 3.51 2oqjG1 PRO 141 HB2 -0.21 -0.15 0.13 -0.04 2.28 2.01 2oqjG1 PRO 141 HB3 -0.57 0.09 0.11 -0.04 2.02 1.61 2oqjG1 PRO 141 HG2 -0.14 0.00 0.01 -0.04 2.03 1.86 2oqjG1 PRO 141 HG3 -0.14 0.06 0.08 -0.04 2.03 1.99 2oqjG1 PRO 141 HD2 -0.01 0.04 0.32 -0.04 3.68 3.98 2oqjG1 PRO 141 HD3 -0.01 0.12 0.22 -0.04 3.65 3.93 2oqjG1 ARG 142 H -0.15 0.11 0.09 -0.55 8.46 7.95 2oqjG1 ARG 142 HA -0.05 0.13 0.12 -0.75 4.34 3.79 2oqjG1 ARG 142 HB2 -0.72 0.00 0.07 -0.04 1.90 1.20 2oqjG1 ARG 142 HB3 -0.22 -0.01 0.05 -0.04 1.80 1.57 2oqjG1 ARG 142 HG2 -0.20 -0.00 -0.11 -0.04 1.67 1.31 2oqjG1 ARG 142 HG3 -0.73 0.02 0.01 -0.04 1.67 0.92 2oqjG1 ARG 142 HD2 -0.89 0.01 -0.03 -0.04 3.22 2.26 2oqjG1 ARG 142 HD3 -0.26 -0.01 -0.04 -0.04 3.22 2.87 2oqjG1 GLU 143 H -0.03 0.00 -0.10 -0.55 8.60 7.92 2oqjG1 GLU 143 HA -0.00 0.07 0.41 -0.75 4.29 4.02 2oqjG1 GLU 143 HB2 -0.05 0.04 -0.05 -0.04 2.09 1.98 2oqjG1 GLU 143 HB3 -0.03 0.02 0.03 -0.04 1.99 1.97 2oqjG1 GLU 143 HG2 -0.10 -0.02 0.07 -0.04 2.34 2.25 2oqjG1 GLU 143 HG3 -0.07 0.03 0.01 -0.04 2.34 2.28 2oqjG1 ALA 144 H -0.03 0.29 0.31 -0.55 8.40 8.42 2oqjG1 ALA 144 HA -0.06 0.19 0.87 -0.75 4.34 4.59 2oqjG1 ALA 144 HB3 -0.53 0.00 -0.03 -0.04 1.41 0.81 2oqjG1 LYS 145 H -0.09 0.65 0.30 -0.55 8.42 8.72 2oqjG1 LYS 145 HA -0.05 0.18 1.08 -0.75 4.32 4.77 2oqjG1 LYS 145 HB2 -0.06 -0.04 0.08 -0.04 1.87 1.82 2oqjG1 LYS 145 HB3 -0.05 0.04 -0.07 -0.04 1.79 1.68 2oqjG1 LYS 145 HG2 -0.04 -0.03 -0.27 -0.04 1.46 1.08 2oqjG1 LYS 145 HG3 -0.03 0.00 -0.09 -0.04 1.46 1.30 2oqjG1 LYS 145 HD2 -0.03 0.17 -0.17 -0.04 1.69 1.62 2oqjG1 LYS 145 HD3 -0.02 -0.03 -0.09 -0.04 1.68 1.51 2oqjG1 LYS 145 HE2 -0.02 -0.04 0.13 -0.04 2.99 3.03 2oqjG1 LYS 145 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 2oqjG1 VAL 146 H -0.05 0.20 0.15 -0.55 8.24 7.99 2oqjG1 VAL 146 HA -0.18 0.26 0.91 -0.75 4.13 4.36 2oqjG1 VAL 146 HB -0.05 -0.03 0.03 -0.04 2.12 2.02 2oqjG1 VAL 146 HG13 -0.40 -0.00 -0.22 -0.04 0.97 0.31 2oqjG1 VAL 146 HG23 -0.08 0.01 -0.22 -0.04 0.95 0.61 2oqjG1 GLN 147 H -0.23 0.66 0.33 -0.55 8.47 8.68 2oqjG1 GLN 147 HA -0.04 0.15 0.90 -0.75 4.36 4.63 2oqjG1 GLN 147 HB2 -0.08 0.06 -0.04 -0.04 2.15 2.05 2oqjG1 GLN 147 HB3 -0.09 -0.10 -0.01 -0.04 2.02 1.77 2oqjG1 GLN 147 HG2 -0.02 -0.02 -0.09 -0.04 2.40 2.22 2oqjG1 GLN 147 HG3 0.01 0.01 0.05 -0.04 2.39 2.42 2oqjG1 GLN 147 HE21 -0.01 -0.00 -0.06 -0.04 6.97 6.86 2oqjG1 GLN 147 HE22 -0.02 -0.01 -0.07 -0.04 7.69 7.55 2oqjG1 TRP 148 H 0.19 0.21 0.17 -0.55 7.97 7.99 2oqjG1 TRP 148 HA 0.01 0.31 1.07 -0.75 4.62 5.25 2oqjG1 TRP 148 HB2 0.02 -0.06 0.09 -0.04 3.23 3.24 2oqjG1 TRP 148 HB3 0.03 0.03 -0.06 -0.04 3.23 3.19 2oqjG1 TRP 148 HD1 0.03 -0.02 -0.19 -0.04 7.22 7.01 2oqjG1 TRP 148 HE1 0.05 -0.03 -0.29 -0.04 10.20 9.89 2oqjG1 TRP 148 HE3 0.08 0.10 0.03 -0.04 7.59 7.75 2oqjG1 TRP 148 HZ2 0.09 0.10 -0.12 -0.04 7.44 7.46 2oqjG1 TRP 148 HZ3 0.14 -0.02 -0.27 -0.04 7.13 6.93 2oqjG1 TRP 148 HH2 0.14 -0.04 -0.57 -0.04 7.19 6.69 2oqjG1 LYS 149 H 0.19 0.55 0.15 -0.55 8.42 8.75 2oqjG1 LYS 149 HA 0.04 0.41 0.83 -0.75 4.32 4.85 2oqjG1 LYS 149 HB2 -0.01 -0.04 -0.09 -0.04 1.87 1.69 2oqjG1 LYS 149 HB3 -0.03 -0.13 -0.19 -0.04 1.79 1.39 2oqjG1 LYS 149 HG2 -0.01 0.06 -0.40 -0.04 1.46 1.07 2oqjG1 LYS 149 HG3 0.00 -0.02 -0.52 -0.04 1.46 0.88 2oqjG1 LYS 149 HD2 -0.04 -0.03 -0.22 -0.04 1.69 1.36 2oqjG1 LYS 149 HD3 -0.03 -0.00 -0.19 -0.04 1.68 1.42 2oqjG1 LYS 149 HE2 -0.03 -0.02 -0.19 -0.04 2.99 2.71 2oqjG1 LYS 149 HE3 -0.03 0.01 -0.15 -0.04 2.99 2.77 2oqjG1 VAL 150 H -0.08 0.74 0.16 -0.55 8.24 8.51 2oqjG1 VAL 150 HA -0.34 0.27 1.07 -0.75 4.13 4.37 2oqjG1 VAL 150 HB -0.28 0.03 0.11 -0.04 2.12 1.94 2oqjG1 VAL 150 HG13 -0.75 0.01 -0.14 -0.04 0.97 0.06 2oqjG1 VAL 150 HG23 -0.01 -0.01 -0.16 -0.04 0.95 0.73 2oqjG1 ASP 151 H -0.28 0.64 0.25 -0.55 8.40 8.45 2oqjG1 ASP 151 HA -0.13 -0.02 0.37 -0.75 4.63 4.09 2oqjG1 ASP 151 HB2 -0.20 0.18 -0.03 -0.04 2.71 2.62 2oqjG1 ASP 151 HB3 -0.08 0.04 0.28 -0.04 2.70 2.91 2oqjG1 ASN 152 H -0.10 0.07 -0.36 -0.55 8.53 7.60 2oqjG1 ASN 152 HA -0.05 -0.02 0.11 -0.75 4.76 4.04 2oqjG1 ASN 152 HB2 -0.05 0.17 -0.20 -0.04 2.88 2.76 2oqjG1 ASN 152 HB3 -0.04 0.01 0.16 -0.04 2.79 2.88 2oqjG1 ASN 152 HD21 -0.03 -0.01 -0.07 -0.04 7.03 6.88 2oqjG1 ASN 152 HD22 -0.03 0.04 -0.09 -0.04 7.74 7.62 2oqjG1 ALA 153 H -0.11 0.39 -0.58 -0.55 8.40 7.55 2oqjG1 ALA 153 HA -0.04 0.11 0.86 -0.75 4.34 4.52 2oqjG1 ALA 153 HB3 -0.09 0.05 0.06 -0.04 1.41 1.39 2oqjG1 LEU 154 H -0.02 0.13 0.13 -0.55 8.37 8.07 2oqjG1 LEU 154 HA 0.02 0.15 0.55 -0.75 4.35 4.33 2oqjG1 LEU 154 HB2 -0.00 -0.00 0.09 -0.04 1.64 1.69 2oqjG1 LEU 154 HB3 0.01 -0.02 0.08 -0.04 1.64 1.66 2oqjG1 LEU 154 HG 0.03 0.13 -0.05 -0.04 1.64 1.71 2oqjG1 LEU 154 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 2oqjG1 LEU 154 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2oqjG1 GLN 155 H 0.09 0.40 0.34 -0.55 8.47 8.76 2oqjG1 GLN 155 HA 0.03 0.18 0.90 -0.75 4.36 4.71 2oqjG1 GLN 155 HB2 0.20 -0.07 0.07 -0.04 2.15 2.30 2oqjG1 GLN 155 HB3 0.05 -0.04 -0.01 -0.04 2.02 1.97 2oqjG1 GLN 155 HG2 0.08 0.13 -0.23 -0.04 2.40 2.34 2oqjG1 GLN 155 HG3 0.12 -0.06 -0.21 -0.04 2.39 2.20 2oqjG1 GLN 155 HE21 -0.10 0.00 -0.10 -0.04 6.97 6.73 2oqjG1 GLN 155 HE22 -0.06 0.13 -0.22 -0.04 7.69 7.50 2oqjG1 SER 156 H 0.03 0.34 0.22 -0.55 8.46 8.50 2oqjG1 SER 156 HA 0.06 0.08 0.48 -0.75 4.49 4.36 2oqjG1 SER 156 HB2 0.04 -0.01 0.14 -0.04 3.95 4.07 2oqjG1 SER 156 HB3 0.04 0.10 -0.11 -0.04 3.93 3.92 2oqjG1 GLY 157 H 0.04 0.19 0.15 -0.55 8.43 8.27 2oqjG1 GLY 157 HA2 0.02 0.06 0.41 -0.51 4.01 3.99 2oqjG1 GLY 157 HA3 0.02 0.14 0.48 -0.51 4.01 4.13 2oqjG1 ASN 158 H 0.01 0.02 -0.53 -0.55 8.53 7.48 2oqjG1 ASN 158 HA -0.02 0.27 0.98 -0.75 4.76 5.25 2oqjG1 ASN 158 HB2 -0.05 0.11 0.24 -0.04 2.88 3.14 2oqjG1 ASN 158 HB3 -0.01 0.04 0.01 -0.04 2.79 2.78 2oqjG1 ASN 158 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.91 2oqjG1 ASN 158 HD22 -0.01 0.03 0.00 -0.04 7.74 7.72 2oqjG1 SER 159 H 0.02 0.13 -0.13 -0.55 8.46 7.93 2oqjG1 SER 159 HA -0.06 0.32 0.98 -0.75 4.49 4.98 2oqjG1 SER 159 HB2 0.17 0.07 -0.09 -0.04 3.95 4.06 2oqjG1 SER 159 HB3 -0.20 -0.02 -0.15 -0.04 3.93 3.52 2oqjG1 GLN 160 H 0.05 0.54 0.34 -0.55 8.47 8.86 2oqjG1 GLN 160 HA 0.07 0.15 0.84 -0.75 4.36 4.66 2oqjG1 GLN 160 HB2 0.03 -0.02 0.07 -0.04 2.15 2.19 2oqjG1 GLN 160 HB3 0.05 0.05 0.02 -0.04 2.02 2.10 2oqjG1 GLN 160 HG2 0.03 0.02 0.08 -0.04 2.40 2.49 2oqjG1 GLN 160 HG3 0.02 0.04 -0.27 -0.04 2.39 2.14 2oqjG1 GLN 160 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2oqjG1 GLN 160 HE22 0.02 0.02 0.00 -0.04 7.69 7.69 2oqjG1 GLU 161 H 0.07 0.22 0.23 -0.55 8.60 8.58 2oqjG1 GLU 161 HA 0.12 0.28 1.14 -0.75 4.29 5.07 2oqjG1 GLU 161 HB2 0.11 0.06 0.10 -0.04 2.09 2.32 2oqjG1 GLU 161 HB3 0.13 -0.05 -0.13 -0.04 1.99 1.91 2oqjG1 GLU 161 HG2 0.07 -0.06 0.04 -0.04 2.34 2.36 2oqjG1 GLU 161 HG3 0.07 0.02 -0.18 -0.04 2.34 2.22 2oqjG1 SER 162 H 0.10 0.58 0.44 -0.55 8.46 9.03 2oqjG1 SER 162 HA 0.07 0.13 0.85 -0.75 4.49 4.79 2oqjG1 SER 162 HB2 0.06 -0.02 -0.15 -0.04 3.95 3.80 2oqjG1 SER 162 HB3 0.07 -0.04 -0.01 -0.04 3.93 3.91 2oqjG1 VAL 163 H 0.07 0.25 0.22 -0.55 8.24 8.22 2oqjG1 VAL 163 HA 0.12 0.28 1.10 -0.75 4.13 4.88 2oqjG1 VAL 163 HB 0.08 -0.03 0.05 -0.04 2.12 2.17 2oqjG1 VAL 163 HG13 0.12 0.08 -0.00 -0.04 0.97 1.12 2oqjG1 VAL 163 HG23 0.11 -0.01 -0.18 -0.04 0.95 0.82 2oqjG1 THR 164 H 0.09 0.44 0.33 -0.55 8.28 8.59 2oqjG1 THR 164 HA 0.06 0.10 0.76 -0.75 4.39 4.56 2oqjG1 THR 164 HB 0.02 0.07 0.14 -0.04 4.32 4.50 2oqjG1 THR 164 HG23 0.03 -0.00 -0.01 -0.04 1.22 1.20 2oqjG1 GLU 165 H 0.05 0.07 0.16 -0.55 8.60 8.33 2oqjG1 GLU 165 HA 0.15 0.09 0.61 -0.75 4.29 4.40 2oqjG1 GLU 165 HB2 0.02 -0.02 0.06 -0.04 2.09 2.11 2oqjG1 GLU 165 HB3 0.04 0.03 0.11 -0.04 1.99 2.14 2oqjG1 GLU 165 HG2 0.05 -0.05 0.09 -0.04 2.34 2.40 2oqjG1 GLU 165 HG3 0.05 0.04 0.07 -0.04 2.34 2.45 2oqjG1 GLN 166 H -0.02 0.09 0.09 -0.55 8.47 8.08 2oqjG1 GLN 166 HA -0.48 0.22 0.24 -0.75 4.36 3.58 2oqjG1 GLN 166 HB2 -0.14 -0.04 0.12 -0.04 2.15 2.04 2oqjG1 GLN 166 HB3 -0.22 0.02 -0.09 -0.04 2.02 1.69 2oqjG1 GLN 166 HG2 -0.67 0.22 -0.23 -0.04 2.40 1.68 2oqjG1 GLN 166 HG3 -0.92 -0.06 -0.04 -0.04 2.39 1.33 2oqjG1 GLN 166 HE21 0.00 0.21 0.17 -0.04 6.97 7.31 2oqjG1 GLN 166 HE22 -0.13 0.44 0.14 -0.04 7.69 8.10 2oqjG1 ASP 167 H -0.22 0.40 0.22 -0.55 8.40 8.25 2oqjG1 ASP 167 HA -0.09 0.11 0.49 -0.75 4.63 4.39 2oqjG1 ASP 167 HB2 -0.11 0.23 0.17 -0.04 2.71 2.96 2oqjG1 ASP 167 HB3 -0.11 -0.33 0.19 -0.04 2.70 2.41 2oqjG1 SER 168 H -0.07 0.17 0.20 -0.55 8.46 8.21 2oqjG1 SER 168 HA -0.10 0.15 0.36 -0.75 4.49 4.15 2oqjG1 SER 168 HB2 -0.11 0.03 0.10 -0.04 3.95 3.93 2oqjG1 SER 168 HB3 -0.09 0.06 0.12 -0.04 3.93 3.98 2oqjG1 LYS 169 H -0.07 -0.10 -0.37 -0.55 8.42 7.32 2oqjG1 LYS 169 HA -0.06 0.21 0.72 -0.75 4.32 4.45 2oqjG1 LYS 169 HB2 -0.05 -0.03 0.03 -0.04 1.87 1.78 2oqjG1 LYS 169 HB3 -0.05 -0.05 0.05 -0.04 1.79 1.70 2oqjG1 LYS 169 HG2 -0.04 0.05 -0.02 -0.04 1.46 1.41 2oqjG1 LYS 169 HG3 -0.04 0.01 0.00 -0.04 1.46 1.39 2oqjG1 LYS 169 HD2 -0.03 -0.01 -0.08 -0.04 1.69 1.53 2oqjG1 LYS 169 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.59 2oqjG1 LYS 169 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 2oqjG1 LYS 169 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.91 2oqjG1 ASP 170 H -0.08 -0.10 -0.00 -0.55 8.40 7.67 2oqjG1 ASP 170 HA -0.07 0.31 0.92 -0.75 4.63 5.04 2oqjG1 ASP 170 HB2 -0.06 0.07 0.07 -0.04 2.71 2.76 2oqjG1 ASP 170 HB3 -0.05 0.00 -0.14 -0.04 2.70 2.48 2oqjG1 SER 171 H -0.12 0.29 0.03 -0.55 8.46 8.11 2oqjG1 SER 171 HA -0.20 0.07 0.27 -0.75 4.49 3.87 2oqjG1 SER 171 HB2 -0.20 0.16 -0.27 -0.04 3.95 3.60 2oqjG1 SER 171 HB3 -0.22 -0.01 0.10 -0.04 3.93 3.75 2oqjG1 THR 172 H -0.17 -0.12 -0.22 -0.55 8.28 7.23 2oqjG1 THR 172 HA -0.14 0.31 0.79 -0.75 4.39 4.60 2oqjG1 THR 172 HB -0.11 0.03 -0.03 -0.04 4.32 4.17 2oqjG1 THR 172 HG23 -0.03 0.07 -0.27 -0.04 1.22 0.94 2oqjG1 TYR 173 H -0.21 0.82 0.31 -0.55 8.29 8.66 2oqjG1 TYR 173 HA -0.21 0.19 0.79 -0.75 4.56 4.57 2oqjG1 TYR 173 HB2 -0.87 0.08 0.01 -0.04 3.06 2.24 2oqjG1 TYR 173 HB3 -0.34 0.02 0.03 -0.04 2.98 2.66 2oqjG1 TYR 173 HD2 -0.01 0.25 -0.04 -0.04 7.15 7.31 2oqjG1 TYR 173 HE2 0.09 -0.05 -0.01 -0.04 6.85 6.84 2oqjG1 SER 174 H -0.06 0.23 0.23 -0.55 8.46 8.31 2oqjG1 SER 174 HA -0.06 0.28 0.93 -0.75 4.49 4.88 2oqjG1 SER 174 HB2 0.01 -0.04 0.08 -0.04 3.95 3.97 2oqjG1 SER 174 HB3 0.08 0.09 0.06 -0.04 3.93 4.12 2oqjG1 LEU 175 H 0.38 0.63 0.36 -0.55 8.37 9.20 2oqjG1 LEU 175 HA 0.19 0.30 1.16 -0.75 4.35 5.24 2oqjG1 LEU 175 HB2 0.48 -0.00 -0.02 -0.04 1.64 2.05 2oqjG1 LEU 175 HB3 0.21 -0.07 0.09 -0.04 1.64 1.84 2oqjG1 LEU 175 HG 0.15 0.15 0.08 -0.04 1.64 1.97 2oqjG1 LEU 175 HD13 0.08 -0.01 -0.06 -0.04 0.93 0.90 2oqjG1 LEU 175 HD23 0.09 -0.03 -0.27 -0.04 0.89 0.65 2oqjG1 SER 176 H 0.13 0.60 0.38 -0.55 8.46 9.03 2oqjG1 SER 176 HA 0.16 0.22 0.93 -0.75 4.49 5.05 2oqjG1 SER 176 HB2 0.11 0.01 -0.06 -0.04 3.95 3.97 2oqjG1 SER 176 HB3 0.10 -0.02 0.07 -0.04 3.93 4.04 2oqjG1 SER 177 H 0.22 0.45 0.25 -0.55 8.46 8.83 2oqjG1 SER 177 HA 0.20 0.27 1.17 -0.75 4.49 5.38 2oqjG1 SER 177 HB2 0.18 -0.03 -0.11 -0.04 3.95 3.96 2oqjG1 SER 177 HB3 0.28 -0.00 0.09 -0.04 3.93 4.26 2oqjG1 THR 178 H 0.16 0.70 0.35 -0.55 8.28 8.94 2oqjG1 THR 178 HA 0.13 0.24 0.97 -0.75 4.39 4.98 2oqjG1 THR 178 HB 0.03 -0.04 0.09 -0.04 4.32 4.36 2oqjG1 THR 178 HG23 -0.01 0.00 -0.23 -0.04 1.22 0.94 2oqjG1 LEU 179 H -0.29 0.84 0.33 -0.55 8.37 8.70 2oqjG1 LEU 179 HA -0.41 0.21 1.03 -0.75 4.35 4.43 2oqjG1 LEU 179 HB2 -2.28 -0.03 0.02 -0.04 1.64 -0.69 2oqjG1 LEU 179 HB3 -1.08 -0.01 0.20 -0.04 1.64 0.71 2oqjG1 LEU 179 HG -0.34 0.04 -0.32 -0.04 1.64 0.97 2oqjG1 LEU 179 HD13 -0.45 0.04 -0.12 -0.04 0.93 0.37 2oqjG1 LEU 179 HD23 -0.35 -0.02 -0.11 -0.04 0.89 0.37 2oqjG1 THR 180 H -0.16 0.56 0.26 -0.55 8.28 8.39 2oqjG1 THR 180 HA -0.11 0.31 1.09 -0.75 4.39 4.92 2oqjG1 THR 180 HB -0.05 0.01 0.10 -0.04 4.32 4.34 2oqjG1 THR 180 HG23 -0.05 -0.02 -0.13 -0.04 1.22 0.98 2oqjG1 LEU 181 H -0.08 0.74 0.38 -0.55 8.37 8.87 2oqjG1 LEU 181 HA 0.01 0.15 0.88 -0.75 4.35 4.62 2oqjG1 LEU 181 HB2 0.06 -0.01 -0.01 -0.04 1.64 1.64 2oqjG1 LEU 181 HB3 0.12 0.01 -0.03 -0.04 1.64 1.69 2oqjG1 LEU 181 HG -0.00 -0.03 -0.42 -0.04 1.64 1.15 2oqjG1 LEU 181 HD13 0.30 0.01 -0.17 -0.04 0.93 1.02 2oqjG1 LEU 181 HD23 0.05 0.03 -0.01 -0.04 0.89 0.92 2oqjG1 SER 182 H 0.03 0.14 0.16 -0.55 8.46 8.24 2oqjG1 SER 182 HA -0.00 0.23 0.82 -0.75 4.49 4.80 2oqjG1 SER 182 HB2 0.01 0.11 0.18 -0.04 3.95 4.22 2oqjG1 SER 182 HB3 0.01 0.07 0.17 -0.04 3.93 4.15 2oqjG1 LYS 183 H 0.01 0.65 0.14 -0.55 8.42 8.66 2oqjG1 LYS 183 HA 0.07 0.05 0.22 -0.75 4.32 3.90 2oqjG1 LYS 183 HB2 0.01 0.06 -0.04 -0.04 1.87 1.85 2oqjG1 LYS 183 HB3 0.02 -0.07 0.11 -0.04 1.79 1.82 2oqjG1 LYS 183 HG2 0.06 -0.04 -0.26 -0.04 1.46 1.18 2oqjG1 LYS 183 HG3 0.05 -0.00 -0.05 -0.04 1.46 1.42 2oqjG1 LYS 183 HD2 0.01 0.24 0.02 -0.04 1.69 1.92 2oqjG1 LYS 183 HD3 0.02 -0.06 -0.03 -0.04 1.68 1.57 2oqjG1 LYS 183 HE2 0.03 -0.05 -0.08 -0.04 2.99 2.86 2oqjG1 LYS 183 HE3 0.03 -0.02 -0.10 -0.04 2.99 2.86 2oqjG1 ALA 184 H 0.04 0.12 -0.13 -0.55 8.40 7.88 2oqjG1 ALA 184 HA 0.03 0.09 0.35 -0.75 4.34 4.05 2oqjG1 ALA 184 HB3 0.02 0.01 0.05 -0.04 1.41 1.44 2oqjG1 ASP 185 H 0.06 0.06 -0.24 -0.55 8.40 7.74 2oqjG1 ASP 185 HA 0.03 0.06 0.37 -0.75 4.63 4.34 2oqjG1 ASP 185 HB2 0.09 -0.02 0.14 -0.04 2.71 2.87 2oqjG1 ASP 185 HB3 0.13 0.03 0.01 -0.04 2.70 2.83 2oqjG1 TYR 186 H 0.20 0.52 -0.24 -0.55 8.29 8.22 2oqjG1 TYR 186 HA 0.23 0.01 0.37 -0.75 4.56 4.42 2oqjG1 TYR 186 HB2 -0.00 -0.07 -0.09 -0.04 3.06 2.86 2oqjG1 TYR 186 HB3 0.01 0.13 0.04 -0.04 2.98 3.12 2oqjG1 TYR 186 HD2 -0.17 0.01 -0.11 -0.04 7.15 6.83 2oqjG1 TYR 186 HE2 -0.40 -0.02 -0.06 -0.04 6.85 6.32 2oqjG1 GLU 187 H 0.10 0.48 -0.19 -0.55 8.60 8.44 2oqjG1 GLU 187 HA -0.08 0.10 0.44 -0.75 4.29 4.01 2oqjG1 GLU 187 HB2 0.02 0.08 0.06 -0.04 2.09 2.21 2oqjG1 GLU 187 HB3 0.01 -0.05 0.10 -0.04 1.99 2.01 2oqjG1 GLU 187 HG2 0.13 -0.03 -0.05 -0.04 2.34 2.34 2oqjG1 GLU 187 HG3 0.17 0.16 -0.01 -0.04 2.34 2.61 2oqjG1 LYS 188 H -0.11 0.27 -0.52 -0.55 8.42 7.51 2oqjG1 LYS 188 HA -0.18 0.06 0.52 -0.75 4.32 3.97 2oqjG1 LYS 188 HB2 -0.45 0.20 0.09 -0.04 1.87 1.67 2oqjG1 LYS 188 HB3 -0.55 -0.07 0.09 -0.04 1.79 1.22 2oqjG1 LYS 188 HG2 -0.12 -0.06 0.02 -0.04 1.46 1.26 2oqjG1 LYS 188 HG3 -0.10 0.06 -0.03 -0.04 1.46 1.36 2oqjG1 LYS 188 HD2 -0.03 -0.07 -0.15 -0.04 1.69 1.40 2oqjG1 LYS 188 HD3 -0.06 -0.02 0.00 -0.04 1.68 1.57 2oqjG1 LYS 188 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 2oqjG1 LYS 188 HE3 -0.09 0.02 0.01 -0.04 2.99 2.89 2oqjG1 HIS 189 H -0.10 0.36 -0.39 -0.55 8.41 7.74 2oqjG1 HIS 189 HA -0.09 0.14 0.93 -0.75 4.63 4.86 2oqjG1 HIS 189 HB2 -0.27 0.07 -0.11 -0.04 3.26 2.92 2oqjG1 HIS 189 HB3 -0.31 -0.15 -0.07 -0.04 3.20 2.62 2oqjG1 HIS 189 HD2 -0.08 -0.00 -0.04 -0.04 6.97 6.80 2oqjG1 HIS 189 HE1 0.00 -0.05 -0.04 -0.04 7.75 7.62 2oqjG1 LYS 190 H -0.04 0.05 0.14 -0.55 8.42 8.02 2oqjG1 LYS 190 HA 0.01 0.17 0.54 -0.75 4.32 4.29 2oqjG1 LYS 190 HB2 -0.02 0.05 0.12 -0.04 1.87 1.98 2oqjG1 LYS 190 HB3 -0.04 -0.12 0.23 -0.04 1.79 1.81 2oqjG1 LYS 190 HG2 -0.00 -0.01 -0.00 -0.04 1.46 1.40 2oqjG1 LYS 190 HG3 0.01 -0.04 -0.05 -0.04 1.46 1.35 2oqjG1 LYS 190 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 2oqjG1 LYS 190 HD3 -0.00 0.02 -0.02 -0.04 1.68 1.65 2oqjG1 LYS 190 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2oqjG1 LYS 190 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2oqjG1 VAL 191 H -0.15 0.03 0.19 -0.55 8.24 7.76 2oqjG1 VAL 191 HA -0.09 0.34 0.91 -0.75 4.13 4.53 2oqjG1 VAL 191 HB -0.05 0.04 -0.03 -0.04 2.12 2.04 2oqjG1 VAL 191 HG13 -0.09 -0.05 0.10 -0.04 0.97 0.89 2oqjG1 VAL 191 HG23 -0.09 0.00 -0.24 -0.04 0.95 0.59 2oqjG1 TYR 192 H -0.29 0.67 0.37 -0.55 8.29 8.49 2oqjG1 TYR 192 HA -0.10 0.16 1.06 -0.75 4.56 4.93 2oqjG1 TYR 192 HB2 -1.25 -0.00 0.14 -0.04 3.06 1.91 2oqjG1 TYR 192 HB3 -0.14 0.02 -0.01 -0.04 2.98 2.81 2oqjG1 TYR 192 HD2 -0.11 0.03 -0.11 -0.04 7.15 6.92 2oqjG1 TYR 192 HE2 -0.15 0.13 -0.11 -0.04 6.85 6.68 2oqjG1 ALA 193 H 0.07 0.71 0.37 -0.55 8.40 9.00 2oqjG1 ALA 193 HA -0.00 0.24 1.04 -0.75 4.34 4.86 2oqjG1 ALA 193 HB3 -0.04 -0.03 -0.07 -0.04 1.41 1.23 2oqjG1 CYS 194 H -0.10 0.65 0.33 -0.55 8.50 8.82 2oqjG1 CYS 194 HA -0.57 0.25 0.99 -0.75 4.58 4.49 2oqjG1 CYS 194 HB2 -0.50 0.00 -0.11 -0.04 2.97 2.32 2oqjG1 CYS 194 HB3 -0.24 -0.03 0.15 -0.04 2.97 2.81 2oqjG1 GLU 195 H -0.30 0.69 0.27 -0.55 8.60 8.72 2oqjG1 GLU 195 HA -0.14 0.27 1.00 -0.75 4.29 4.67 2oqjG1 GLU 195 HB2 -0.10 -0.04 -0.16 -0.04 2.09 1.75 2oqjG1 GLU 195 HB3 -0.11 -0.06 0.03 -0.04 1.99 1.81 2oqjG1 GLU 195 HG2 -0.08 0.02 -0.38 -0.04 2.34 1.85 2oqjG1 GLU 195 HG3 -0.08 0.02 -0.23 -0.04 2.34 2.02 2oqjG1 VAL 196 H -0.12 0.60 0.31 -0.55 8.24 8.48 2oqjG1 VAL 196 HA -0.14 0.39 1.03 -0.75 4.13 4.66 2oqjG1 VAL 196 HB -0.12 0.01 0.14 -0.04 2.12 2.11 2oqjG1 VAL 196 HG13 -0.15 -0.02 -0.20 -0.04 0.97 0.56 2oqjG1 VAL 196 HG23 -0.17 -0.00 -0.23 -0.04 0.95 0.51 2oqjG1 THR 197 H -0.09 0.60 0.37 -0.55 8.28 8.62 2oqjG1 THR 197 HA -0.04 0.15 0.86 -0.75 4.39 4.60 2oqjG1 THR 197 HB -0.05 -0.05 0.07 -0.04 4.32 4.24 2oqjG1 THR 197 HG23 -0.04 0.02 -0.08 -0.04 1.22 1.07 2oqjG1 HIS 198 H 0.00 0.40 0.17 -0.55 8.41 8.43 2oqjG1 HIS 198 HA -0.10 0.18 0.53 -0.75 4.63 4.49 2oqjG1 HIS 198 HB2 -0.21 0.11 -0.07 -0.04 3.26 3.05 2oqjG1 HIS 198 HB3 -0.09 -0.09 -0.04 -0.04 3.20 2.94 2oqjG1 HIS 198 HD2 -0.21 0.13 -0.20 -0.04 6.97 6.65 2oqjG1 HIS 198 HE1 0.10 0.27 -0.12 -0.04 7.75 7.95 2oqjG1 GLN 199 H -1.12 0.24 0.12 -0.55 8.47 7.17 2oqjG1 GLN 199 HA -0.16 0.10 0.41 -0.75 4.36 3.96 2oqjG1 GLN 199 HB2 -0.34 -0.01 0.13 -0.04 2.15 1.89 2oqjG1 GLN 199 HB3 -0.38 0.02 0.11 -0.04 2.02 1.73 2oqjG1 GLN 199 HG2 -0.05 0.04 -0.15 -0.04 2.40 2.19 2oqjG1 GLN 199 HG3 -0.09 0.00 0.05 -0.04 2.39 2.32 2oqjG1 GLN 199 HE21 0.00 -0.02 0.02 -0.04 6.97 6.93 2oqjG1 GLN 199 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.65 2oqjG1 GLY 200 H 0.42 0.07 -0.19 -0.55 8.43 8.18 2oqjG1 GLY 200 HA2 0.10 0.06 0.30 -0.51 4.01 3.96 2oqjG1 GLY 200 HA3 0.21 -0.03 0.12 -0.51 4.01 3.81 2oqjG1 LEU 201 H 0.14 -0.01 -0.32 -0.55 8.37 7.64 2oqjG1 LEU 201 HA 0.02 -0.00 0.54 -0.75 4.35 4.15 2oqjG1 LEU 201 HB2 0.03 -0.08 0.11 -0.04 1.64 1.66 2oqjG1 LEU 201 HB3 -0.01 0.14 -0.09 -0.04 1.64 1.65 2oqjG1 LEU 201 HG -0.03 0.10 0.05 -0.04 1.64 1.73 2oqjG1 LEU 201 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 2oqjG1 LEU 201 HD23 -0.03 -0.00 -0.10 -0.04 0.89 0.71 2oqjG1 SER 202 H 0.00 0.10 0.22 -0.55 8.46 8.23 2oqjG1 SER 202 HA -0.00 0.16 0.54 -0.75 4.49 4.43 2oqjG1 SER 202 HB2 -0.00 -0.03 0.12 -0.04 3.95 4.00 2oqjG1 SER 202 HB3 0.00 0.04 0.12 -0.04 3.93 4.06 2oqjG1 SER 203 H -0.01 0.16 -0.05 -0.55 8.46 8.02 2oqjG1 SER 203 HA -0.02 0.13 0.31 -0.75 4.49 4.15 2oqjG1 SER 203 HB2 -0.02 0.01 0.13 -0.04 3.95 4.03 2oqjG1 SER 203 HB3 -0.02 0.05 -0.05 -0.04 3.93 3.87 2oqjG1 PRO 204 HA -0.04 0.20 0.52 -0.51 4.44 4.60 2oqjG1 PRO 204 HB2 -0.05 -0.02 -0.14 -0.04 2.28 2.03 2oqjG1 PRO 204 HB3 -0.05 0.00 -0.02 -0.04 2.02 1.92 2oqjG1 PRO 204 HG2 -0.03 0.01 0.04 -0.04 2.03 2.01 2oqjG1 PRO 204 HG3 -0.03 0.03 0.01 -0.04 2.03 1.99 2oqjG1 PRO 204 HD2 -0.03 0.09 0.19 -0.04 3.68 3.89 2oqjG1 PRO 204 HD3 -0.03 0.13 0.11 -0.04 3.65 3.83 2oqjG1 VAL 205 H -0.07 0.52 0.37 -0.55 8.24 8.51 2oqjG1 VAL 205 HA -0.06 0.14 0.92 -0.75 4.13 4.38 2oqjG1 VAL 205 HB -0.08 -0.02 0.19 -0.04 2.12 2.17 2oqjG1 VAL 205 HG13 -0.09 -0.01 -0.13 -0.04 0.97 0.69 2oqjG1 VAL 205 HG23 -0.05 0.04 -0.01 -0.04 0.95 0.90 2oqjG1 THR 206 H -0.06 0.21 0.18 -0.55 8.28 8.06 2oqjG1 THR 206 HA -0.10 0.38 1.13 -0.75 4.39 5.05 2oqjG1 THR 206 HB -0.05 -0.02 0.02 -0.04 4.32 4.23 2oqjG1 THR 206 HG23 -0.07 -0.01 -0.24 -0.04 1.22 0.86 2oqjG1 LYS 207 H -0.10 0.58 0.34 -0.55 8.42 8.68 2oqjG1 LYS 207 HA -0.04 0.17 0.87 -0.75 4.32 4.56 2oqjG1 LYS 207 HB2 -0.08 -0.03 0.01 -0.04 1.87 1.73 2oqjG1 LYS 207 HB3 -0.04 0.01 0.04 -0.04 1.79 1.75 2oqjG1 LYS 207 HG2 -0.11 -0.07 -0.39 -0.04 1.46 0.85 2oqjG1 LYS 207 HG3 -0.16 0.01 -0.22 -0.04 1.46 1.06 2oqjG1 LYS 207 HD2 -0.11 -0.01 0.06 -0.04 1.69 1.59 2oqjG1 LYS 207 HD3 -0.07 0.03 0.09 -0.04 1.68 1.69 2oqjG1 LYS 207 HE2 -0.13 -0.05 -0.04 -0.04 2.99 2.74 2oqjG1 LYS 207 HE3 -0.24 0.15 0.08 -0.04 2.99 2.94 2oqjG1 SER 208 H 0.02 0.27 0.19 -0.55 8.46 8.40 2oqjG1 SER 208 HA 0.03 0.28 0.92 -0.75 4.49 4.96 2oqjG1 SER 208 HB2 -0.04 0.02 -0.08 -0.04 3.95 3.80 2oqjG1 SER 208 HB3 -0.03 -0.06 -0.24 -0.04 3.93 3.55 2oqjG1 PHE 209 H -0.20 0.52 0.32 -0.55 8.34 8.43 2oqjG1 PHE 209 HA 0.06 0.11 0.56 -0.75 4.62 4.60 2oqjG1 PHE 209 HB2 0.09 0.04 0.15 -0.04 3.15 3.38 2oqjG1 PHE 209 HB3 0.08 0.05 -0.09 -0.04 3.06 3.06 2oqjG1 PHE 209 HD2 0.14 0.04 -0.41 -0.04 7.28 7.01 2oqjG1 PHE 209 HE2 0.20 0.02 -0.19 -0.04 7.38 7.36 2oqjG1 PHE 209 HZ 0.05 -0.01 -0.04 -0.04 7.32 7.29 2oqjG1 ASN 210 H 0.29 0.22 0.16 -0.55 8.53 8.66 2oqjG1 ASN 210 HA 0.13 0.29 0.96 -0.75 4.76 5.39 2oqjG1 ASN 210 HB2 0.12 0.03 0.00 -0.04 2.88 2.99 2oqjG1 ASN 210 HB3 0.09 0.06 -0.04 -0.04 2.79 2.86 2oqjG1 ASN 210 HD21 0.03 -0.01 -0.09 -0.04 7.03 6.92 2oqjG1 ASN 210 HD22 0.05 0.04 -0.06 -0.04 7.74 7.73 2oqjG1 ARG 211 H 0.19 0.47 0.23 -0.55 8.46 8.80 2oqjG1 ARG 211 HA 0.29 -0.02 0.48 -0.75 4.34 4.34 2oqjG1 ARG 211 HB2 0.07 -0.01 0.25 -0.04 1.90 2.18 2oqjG1 ARG 211 HB3 0.10 -0.04 0.05 -0.04 1.80 1.87 2oqjG1 ARG 211 HG2 0.06 -0.10 0.06 -0.04 1.67 1.65 2oqjG1 ARG 211 HG3 0.09 0.22 0.23 -0.04 1.67 2.16 2oqjG1 ARG 211 HD2 -0.57 -0.13 -0.05 -0.04 3.22 2.44 2oqjG1 ARG 211 HD3 -0.40 0.35 0.11 -0.04 3.22 3.24 2oqjG1 GLY 212 H 0.13 0.15 0.22 -0.55 8.43 8.38 2oqjG1 GLY 212 HA2 0.06 0.01 0.23 -0.51 4.01 3.79 2oqjG1 GLY 212 HA3 0.07 0.11 0.32 -0.51 4.01 3.99