============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 2 0.840 40.848 20.607 -3.753 -99.200 -91.000 TYR 9 0.840 36.648 1.902 4.942 -99.200 -91.000 TYR 11 0.840 29.272 4.226 1.269 -99.200 -91.000 HIS 17 0.900 33.998 -2.388 16.033 -99.200 -91.000 PHE 18 1.000 33.797 4.891 13.915 -99.200 -91.000 HIS 26 0.900 31.748 11.713 8.560 -99.200 -91.000 HIS 27 0.900 32.504 8.604 0.323 -99.200 -91.000 HIS 30 0.900 27.720 15.858 7.140 -99.200 -91.000 HIS 31 0.900 35.780 13.785 1.660 -99.200 -91.000 TYR 34 0.840 33.395 19.425 4.936 -99.200 -91.000 PHE 48 1.000 46.796 30.482 -4.163 -99.200 -91.000 HIS 78 0.900 39.172 16.721 -0.923 -99.200 -91.000 HIS 81 0.900 35.475 15.072 6.740 -99.200 -91.000 PHE 84 1.000 37.197 9.717 10.463 -99.200 -91.000 TRP 85 1.040 36.512 9.402 3.874 -99.200 -91.000 TRP6 85 1.020 34.806 9.279 5.509 -99.200 -91.000 PHE 106 1.000 51.435 9.906 23.645 -99.200 -91.000 PHE 112 1.000 47.681 6.982 21.630 -99.200 -91.000 PHE 116 1.000 42.909 10.132 19.703 -99.200 -91.000 PHE 124 1.000 31.526 23.574 24.549 -99.200 -91.000 TRP 128 1.040 38.558 16.899 12.104 -99.200 -91.000 TRP6 128 1.020 38.541 14.803 11.014 -99.200 -91.000 TRP 130 1.040 44.041 16.667 14.367 -99.200 -91.000 TRP6 130 1.020 43.649 15.837 12.195 -99.200 -91.000 PHE 161 1.000 52.936 12.931 8.318 -99.200 -91.000 TRP 169 1.040 33.350 18.768 12.494 -99.200 -91.000 TRP6 169 1.020 32.180 20.431 11.290 -99.200 -91.000 HIS 171 0.900 29.851 15.796 10.335 -99.200 -91.000 TYR 173 0.840 29.554 12.442 18.468 -99.200 -91.000 TYR 174 0.840 23.089 13.757 18.405 -99.200 -91.000 PHE 177 1.000 28.653 5.483 18.826 -99.200 -91.000 TYR 184 0.840 32.784 8.819 16.964 -99.200 -91.000 PHE 188 1.000 39.886 6.622 16.126 -99.200 -91.000 TRP 189 1.040 40.635 3.721 22.017 -99.200 -91.000 TRP6 189 1.020 42.465 4.939 21.149 -99.200 -91.000 TRP 194 1.040 46.219 0.844 16.016 -99.200 -91.000 TRP6 194 1.020 46.944 2.990 16.689 -99.200 -91.000 PHE 201 1.000 56.677 6.572 14.147 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d5nA1 SER 1 HA -0.15 -0.05 0.18 -0.75 4.49 3.71 1d5nA1 SER 1 HB2 -0.01 0.01 -0.10 -0.04 3.95 3.81 1d5nA1 SER 1 HB3 -0.05 -0.05 0.05 -0.04 3.93 3.83 1d5nA1 TYR 2 H -0.15 0.02 0.09 -0.55 8.29 7.69 1d5nA1 TYR 2 HA 0.07 0.10 0.56 -0.75 4.56 4.54 1d5nA1 TYR 2 HB2 -0.12 -0.02 0.05 -0.04 3.06 2.93 1d5nA1 TYR 2 HB3 -0.28 -0.01 0.04 -0.04 2.98 2.69 1d5nA1 TYR 2 HD2 0.07 0.04 -0.06 -0.04 7.15 7.16 1d5nA1 TYR 2 HE2 0.11 0.10 -0.04 -0.04 6.85 6.98 1d5nA1 THR 3 H 0.17 0.23 0.18 -0.55 8.28 8.31 1d5nA1 THR 3 HA 0.00 0.12 0.74 -0.75 4.39 4.50 1d5nA1 THR 3 HB 0.05 0.11 -0.20 -0.04 4.32 4.24 1d5nA1 THR 3 HG23 0.09 -0.01 -0.12 -0.04 1.22 1.14 1d5nA1 LEU 4 H -0.06 0.12 0.08 -0.55 8.37 7.96 1d5nA1 LEU 4 HA -0.20 0.09 0.50 -0.75 4.35 3.98 1d5nA1 LEU 4 HB2 -0.20 -0.04 0.07 -0.04 1.64 1.43 1d5nA1 LEU 4 HB3 -0.12 -0.05 0.12 -0.04 1.64 1.55 1d5nA1 LEU 4 HG -0.22 0.23 -0.28 -0.04 1.64 1.33 1d5nA1 LEU 4 HD13 -0.55 -0.01 -0.09 -0.04 0.93 0.24 1d5nA1 LEU 4 HD23 -0.50 -0.04 -0.09 -0.04 0.89 0.21 1d5nA1 PRO 5 HA 0.08 0.03 0.48 -0.51 4.44 4.52 1d5nA1 PRO 5 HB2 0.16 0.16 0.03 -0.04 2.28 2.58 1d5nA1 PRO 5 HB3 0.16 -0.00 0.11 -0.04 2.02 2.24 1d5nA1 PRO 5 HG2 0.47 0.01 0.01 -0.04 2.03 2.48 1d5nA1 PRO 5 HG3 0.38 0.00 0.10 -0.04 2.03 2.47 1d5nA1 PRO 5 HD2 -0.11 -0.00 0.20 -0.04 3.68 3.73 1d5nA1 PRO 5 HD3 0.29 0.26 0.32 -0.04 3.65 4.47 1d5nA1 SER 6 H 0.03 0.07 0.15 -0.55 8.46 8.16 1d5nA1 SER 6 HA 0.02 0.05 0.57 -0.75 4.49 4.38 1d5nA1 SER 6 HB2 -0.03 0.00 0.14 -0.04 3.95 4.02 1d5nA1 SER 6 HB3 -0.11 0.00 -0.00 -0.04 3.93 3.78 1d5nA1 LEU 7 H -0.50 0.03 0.15 -0.55 8.37 7.50 1d5nA1 LEU 7 HA -0.54 0.15 0.47 -0.75 4.35 3.67 1d5nA1 LEU 7 HB2 -0.74 0.01 0.15 -0.04 1.64 1.02 1d5nA1 LEU 7 HB3 -0.97 0.03 0.08 -0.04 1.64 0.73 1d5nA1 LEU 7 HG -1.59 -0.04 0.06 -0.04 1.64 0.03 1d5nA1 LEU 7 HD13 -0.62 -0.01 -0.05 -0.04 0.93 0.20 1d5nA1 LEU 7 HD23 -1.44 0.02 0.01 -0.04 0.89 -0.56 1d5nA1 PRO 8 HA -0.19 0.12 0.58 -0.51 4.44 4.44 1d5nA1 PRO 8 HB2 -0.04 0.02 0.17 -0.04 2.28 2.39 1d5nA1 PRO 8 HB3 -0.06 -0.00 0.12 -0.04 2.02 2.03 1d5nA1 PRO 8 HG2 -0.05 0.25 -0.02 -0.04 2.03 2.17 1d5nA1 PRO 8 HG3 -0.05 0.01 -0.05 -0.04 2.03 1.91 1d5nA1 PRO 8 HD2 -1.54 0.12 0.10 -0.04 3.68 2.31 1d5nA1 PRO 8 HD3 -0.35 0.07 0.16 -0.04 3.65 3.49 1d5nA1 TYR 9 H -0.67 0.20 -0.62 -0.55 8.29 6.66 1d5nA1 TYR 9 HA -0.08 0.06 0.43 -0.75 4.56 4.22 1d5nA1 TYR 9 HB2 -0.06 -0.11 0.10 -0.04 3.06 2.95 1d5nA1 TYR 9 HB3 -0.04 0.15 0.09 -0.04 2.98 3.13 1d5nA1 TYR 9 HD2 -0.07 0.15 -0.29 -0.04 7.15 6.89 1d5nA1 TYR 9 HE2 -0.01 0.18 0.00 -0.04 6.85 6.98 1d5nA1 ALA 10 H 0.07 0.12 0.14 -0.55 8.40 8.19 1d5nA1 ALA 10 HA -0.16 0.15 0.50 -0.75 4.34 4.07 1d5nA1 ALA 10 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 1d5nA1 TYR 11 H -0.06 0.18 0.18 -0.55 8.29 8.04 1d5nA1 TYR 11 HA 0.06 0.17 0.36 -0.75 4.56 4.40 1d5nA1 TYR 11 HB2 0.02 -0.03 0.11 -0.04 3.06 3.13 1d5nA1 TYR 11 HB3 0.04 0.05 0.12 -0.04 2.98 3.15 1d5nA1 TYR 11 HD2 -0.03 -0.02 -0.07 -0.04 7.15 6.99 1d5nA1 TYR 11 HE2 -0.08 0.05 0.02 -0.04 6.85 6.80 1d5nA1 ASP 12 H 0.11 0.04 -0.43 -0.55 8.40 7.57 1d5nA1 ASP 12 HA 0.10 0.18 0.89 -0.75 4.63 5.05 1d5nA1 ASP 12 HB2 0.05 0.03 0.16 -0.04 2.71 2.90 1d5nA1 ASP 12 HB3 0.08 -0.02 -0.00 -0.04 2.70 2.71 1d5nA1 ALA 13 H 0.06 0.52 -0.26 -0.55 8.40 8.17 1d5nA1 ALA 13 HA -0.02 0.09 0.42 -0.75 4.34 4.08 1d5nA1 ALA 13 HB3 -0.06 -0.00 0.11 -0.04 1.41 1.42 1d5nA1 LEU 14 H -0.01 0.07 -0.46 -0.55 8.37 7.43 1d5nA1 LEU 14 HA -0.09 0.24 0.86 -0.75 4.35 4.61 1d5nA1 LEU 14 HB2 0.09 0.07 -0.02 -0.04 1.64 1.74 1d5nA1 LEU 14 HB3 -0.09 -0.08 0.12 -0.04 1.64 1.56 1d5nA1 LEU 14 HG -0.42 -0.05 -0.20 -0.04 1.64 0.93 1d5nA1 LEU 14 HD13 -0.02 0.02 -0.06 -0.04 0.93 0.82 1d5nA1 LEU 14 HD23 -0.43 0.05 -0.14 -0.04 0.89 0.33 1d5nA1 GLU 15 H 0.01 0.29 -0.25 -0.55 8.60 8.10 1d5nA1 GLU 15 HA 0.01 -0.00 0.36 -0.75 4.29 3.91 1d5nA1 GLU 15 HB2 -0.01 0.16 0.11 -0.04 2.09 2.31 1d5nA1 GLU 15 HB3 -0.02 -0.01 0.04 -0.04 1.99 1.96 1d5nA1 GLU 15 HG2 0.06 -0.02 0.09 -0.04 2.34 2.43 1d5nA1 GLU 15 HG3 0.03 -0.03 0.11 -0.04 2.34 2.41 1d5nA1 PRO 16 HA -0.06 -0.03 0.25 -0.51 4.44 4.09 1d5nA1 PRO 16 HB2 -0.09 0.04 0.15 -0.04 2.28 2.33 1d5nA1 PRO 16 HB3 -0.08 -0.01 0.08 -0.04 2.02 1.96 1d5nA1 PRO 16 HG2 -0.31 0.05 -0.03 -0.04 2.03 1.70 1d5nA1 PRO 16 HG3 -0.13 0.01 0.05 -0.04 2.03 1.92 1d5nA1 PRO 16 HD2 -0.86 0.11 0.14 -0.04 3.68 3.03 1d5nA1 PRO 16 HD3 -0.20 0.12 0.27 -0.04 3.65 3.81 1d5nA1 HIS 17 H -0.22 0.46 0.07 -0.55 8.41 8.18 1d5nA1 HIS 17 HA 0.21 0.10 0.70 -0.75 4.63 4.88 1d5nA1 HIS 17 HB2 -0.08 0.05 0.13 -0.04 3.26 3.32 1d5nA1 HIS 17 HB3 0.05 0.01 0.00 -0.04 3.20 3.21 1d5nA1 HIS 17 HD2 -0.08 0.08 -0.13 -0.04 6.97 6.79 1d5nA1 HIS 17 HE1 0.02 -0.04 -0.02 -0.04 7.75 7.67 1d5nA1 PHE 18 H 0.32 0.43 0.01 -0.55 8.34 8.55 1d5nA1 PHE 18 HA 0.34 0.13 0.79 -0.75 4.62 5.13 1d5nA1 PHE 18 HB2 0.19 -0.03 0.05 -0.04 3.15 3.32 1d5nA1 PHE 18 HB3 0.28 0.01 -0.04 -0.04 3.06 3.27 1d5nA1 PHE 18 HD2 0.32 0.02 -0.39 -0.04 7.28 7.19 1d5nA1 PHE 18 HE2 0.15 0.02 -0.12 -0.04 7.38 7.39 1d5nA1 PHE 18 HZ -0.04 -0.01 -0.05 -0.04 7.32 7.18 1d5nA1 ASP 19 H 0.23 0.15 0.06 -0.55 8.40 8.30 1d5nA1 ASP 19 HA 0.11 0.10 0.34 -0.75 4.63 4.42 1d5nA1 ASP 19 HB2 0.04 -0.10 0.06 -0.04 2.71 2.67 1d5nA1 ASP 19 HB3 0.02 0.17 0.06 -0.04 2.70 2.91 1d5nA1 LYS 20 H 0.08 0.16 0.18 -0.55 8.42 8.29 1d5nA1 LYS 20 HA 0.16 0.38 0.53 -0.75 4.32 4.64 1d5nA1 LYS 20 HB2 0.11 -0.04 -0.13 -0.04 1.87 1.77 1d5nA1 LYS 20 HB3 0.09 0.03 0.12 -0.04 1.79 1.98 1d5nA1 LYS 20 HG2 0.05 -0.00 0.11 -0.04 1.46 1.58 1d5nA1 LYS 20 HG3 0.04 -0.03 -0.05 -0.04 1.46 1.38 1d5nA1 LYS 20 HD2 0.04 0.01 -0.06 -0.04 1.69 1.63 1d5nA1 LYS 20 HD3 0.06 -0.02 -0.04 -0.04 1.68 1.64 1d5nA1 LYS 20 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 1d5nA1 LYS 20 HE3 0.03 0.03 -0.00 -0.04 2.99 3.00 1d5nA1 GLN 21 H 0.05 0.09 -0.10 -0.55 8.47 7.96 1d5nA1 GLN 21 HA -0.00 0.11 0.41 -0.75 4.36 4.12 1d5nA1 GLN 21 HB2 0.01 0.05 0.08 -0.04 2.15 2.25 1d5nA1 GLN 21 HB3 0.03 -0.03 0.04 -0.04 2.02 2.01 1d5nA1 GLN 21 HG2 0.02 -0.01 -0.27 -0.04 2.40 2.10 1d5nA1 GLN 21 HG3 -0.00 0.02 0.03 -0.04 2.39 2.39 1d5nA1 GLN 21 HE21 0.00 0.04 -0.02 -0.04 6.97 6.96 1d5nA1 GLN 21 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.63 1d5nA1 THR 22 H 0.09 0.09 -0.29 -0.55 8.28 7.62 1d5nA1 THR 22 HA 0.11 0.03 0.43 -0.75 4.39 4.21 1d5nA1 THR 22 HB 0.16 0.13 0.07 -0.04 4.32 4.63 1d5nA1 THR 22 HG23 0.13 0.08 -0.09 -0.04 1.22 1.30 1d5nA1 MET 23 H 0.21 0.43 -0.14 -0.55 8.47 8.43 1d5nA1 MET 23 HA 0.39 0.03 0.34 -0.75 4.52 4.54 1d5nA1 MET 23 HB2 0.26 0.12 0.24 -0.04 2.15 2.73 1d5nA1 MET 23 HB3 0.33 -0.05 0.05 -0.04 2.03 2.33 1d5nA1 MET 23 HG2 0.31 0.23 -0.05 -0.04 2.63 3.07 1d5nA1 MET 23 HG3 0.28 0.02 -0.02 -0.04 2.56 2.80 1d5nA1 MET 23 HE3 0.39 0.01 -0.02 -0.04 2.10 2.43 1d5nA1 GLU 24 H 0.00 0.46 -0.28 -0.55 8.60 8.24 1d5nA1 GLU 24 HA -0.73 0.02 0.46 -0.75 4.29 3.28 1d5nA1 GLU 24 HB2 -0.16 0.15 0.22 -0.04 2.09 2.26 1d5nA1 GLU 24 HB3 -0.32 -0.03 -0.00 -0.04 1.99 1.60 1d5nA1 GLU 24 HG2 -1.59 -0.06 0.07 -0.04 2.34 0.72 1d5nA1 GLU 24 HG3 -0.24 0.17 0.07 -0.04 2.34 2.30 1d5nA1 ILE 25 H 0.03 0.53 0.03 -0.55 8.25 8.29 1d5nA1 ILE 25 HA -0.01 0.03 0.45 -0.75 4.18 3.90 1d5nA1 ILE 25 HB 0.12 0.03 0.16 -0.04 1.89 2.16 1d5nA1 ILE 25 HG12 -0.02 -0.03 0.04 -0.04 1.49 1.44 1d5nA1 ILE 25 HG13 0.00 0.32 0.18 -0.04 1.21 1.68 1d5nA1 ILE 25 HG23 0.04 -0.02 -0.06 -0.04 0.93 0.84 1d5nA1 ILE 25 HD13 0.02 -0.03 -0.04 -0.04 0.88 0.79 1d5nA1 HIS 26 H 0.32 0.83 0.02 -0.55 8.41 9.04 1d5nA1 HIS 26 HA 0.30 -0.09 0.39 -0.75 4.63 4.48 1d5nA1 HIS 26 HB2 0.32 0.15 0.08 -0.04 3.26 3.77 1d5nA1 HIS 26 HB3 0.59 0.09 0.04 -0.04 3.20 3.88 1d5nA1 HIS 26 HD2 -0.01 -0.11 0.08 -0.04 6.97 6.88 1d5nA1 HIS 26 HE1 0.06 0.02 -0.02 -0.04 7.75 7.77 1d5nA1 HIS 27 H 0.29 0.47 -0.33 -0.55 8.41 8.30 1d5nA1 HIS 27 HA 0.31 0.04 0.58 -0.75 4.63 4.80 1d5nA1 HIS 27 HB2 -0.57 0.03 0.14 -0.04 3.26 2.82 1d5nA1 HIS 27 HB3 0.03 0.04 0.25 -0.04 3.20 3.48 1d5nA1 HIS 27 HD2 -0.31 -0.03 -0.02 -0.04 6.97 6.56 1d5nA1 HIS 27 HE1 -0.08 -0.06 -0.01 -0.04 7.75 7.56 1d5nA1 THR 28 H 0.05 0.69 0.17 -0.55 8.28 8.64 1d5nA1 THR 28 HA -0.23 0.08 0.43 -0.75 4.39 3.92 1d5nA1 THR 28 HB -0.08 -0.03 0.13 -0.04 4.32 4.29 1d5nA1 THR 28 HG23 0.02 0.01 0.11 -0.04 1.22 1.32 1d5nA1 LYS 29 H -0.01 0.48 -0.25 -0.55 8.42 8.08 1d5nA1 LYS 29 HA -0.14 0.21 1.03 -0.75 4.32 4.66 1d5nA1 LYS 29 HB2 -0.22 0.06 0.15 -0.04 1.87 1.82 1d5nA1 LYS 29 HB3 -0.26 -0.04 0.02 -0.04 1.79 1.47 1d5nA1 LYS 29 HG2 -0.08 -0.04 -0.13 -0.04 1.46 1.17 1d5nA1 LYS 29 HG3 -0.10 -0.06 0.00 -0.04 1.46 1.27 1d5nA1 LYS 29 HD2 -0.11 -0.03 -0.01 -0.04 1.69 1.50 1d5nA1 LYS 29 HD3 -0.10 0.14 -0.07 -0.04 1.68 1.60 1d5nA1 LYS 29 HE2 -0.07 -0.01 -0.10 -0.04 2.99 2.77 1d5nA1 LYS 29 HE3 -0.07 -0.04 -0.04 -0.04 2.99 2.81 1d5nA1 HIS 30 H -0.02 0.37 0.11 -0.55 8.41 8.32 1d5nA1 HIS 30 HA -0.35 0.03 0.41 -0.75 4.63 3.97 1d5nA1 HIS 30 HB2 0.01 0.27 0.30 -0.04 3.26 3.81 1d5nA1 HIS 30 HB3 -0.39 -0.03 0.03 -0.04 3.20 2.78 1d5nA1 HIS 30 HD2 -0.09 0.01 -0.23 -0.04 6.97 6.61 1d5nA1 HIS 30 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.62 1d5nA1 HIS 31 H 0.21 0.65 0.17 -0.55 8.41 8.89 1d5nA1 HIS 31 HA 0.05 -0.00 0.38 -0.75 4.63 4.30 1d5nA1 HIS 31 HB2 0.41 0.02 0.19 -0.04 3.26 3.85 1d5nA1 HIS 31 HB3 0.17 0.26 0.20 -0.04 3.20 3.80 1d5nA1 HIS 31 HD2 0.30 -0.15 0.07 -0.04 6.97 7.15 1d5nA1 HIS 31 HE1 0.53 0.03 -0.07 -0.04 7.75 8.20 1d5nA1 GLN 32 H -0.05 0.27 -0.44 -0.55 8.47 7.70 1d5nA1 GLN 32 HA -0.13 -0.01 0.31 -0.75 4.36 3.78 1d5nA1 GLN 32 HB2 -0.15 0.06 0.00 -0.04 2.15 2.02 1d5nA1 GLN 32 HB3 -0.12 0.12 -0.10 -0.04 2.02 1.87 1d5nA1 GLN 32 HG2 -0.10 0.06 0.02 -0.04 2.40 2.35 1d5nA1 GLN 32 HG3 -0.09 -0.08 -0.18 -0.04 2.39 2.00 1d5nA1 GLN 32 HE21 -0.08 -0.03 0.03 -0.04 6.97 6.85 1d5nA1 GLN 32 HE22 -0.07 -0.09 0.06 -0.04 7.69 7.55 1d5nA1 THR 33 H -0.19 0.54 -0.31 -0.55 8.28 7.77 1d5nA1 THR 33 HA -0.10 -0.02 0.42 -0.75 4.39 3.94 1d5nA1 THR 33 HB -0.39 0.14 0.15 -0.04 4.32 4.19 1d5nA1 THR 33 HG23 -0.11 -0.04 -0.05 -0.04 1.22 0.98 1d5nA1 TYR 34 H -0.26 0.47 -0.16 -0.55 8.29 7.78 1d5nA1 TYR 34 HA 0.05 -0.03 0.45 -0.75 4.56 4.27 1d5nA1 TYR 34 HB2 0.16 0.16 0.08 -0.04 3.06 3.42 1d5nA1 TYR 34 HB3 0.11 0.11 0.10 -0.04 2.98 3.25 1d5nA1 TYR 34 HD2 -0.08 -0.01 -0.05 -0.04 7.15 6.97 1d5nA1 TYR 34 HE2 -0.31 -0.05 -0.09 -0.04 6.85 6.36 1d5nA1 VAL 35 H 0.10 0.50 -0.18 -0.55 8.24 8.11 1d5nA1 VAL 35 HA -0.00 -0.01 0.34 -0.75 4.13 3.71 1d5nA1 VAL 35 HB -0.08 0.20 0.13 -0.04 2.12 2.33 1d5nA1 VAL 35 HG13 -0.05 -0.05 -0.32 -0.04 0.97 0.50 1d5nA1 VAL 35 HG23 -0.38 0.00 -0.15 -0.04 0.95 0.38 1d5nA1 ASN 36 H -0.01 0.62 -0.08 -0.55 8.53 8.51 1d5nA1 ASN 36 HA -0.01 0.02 0.37 -0.75 4.76 4.39 1d5nA1 ASN 36 HB2 -0.03 0.07 0.19 -0.04 2.88 3.07 1d5nA1 ASN 36 HB3 -0.02 -0.06 0.01 -0.04 2.79 2.69 1d5nA1 ASN 36 HD21 -0.06 -0.02 -0.07 -0.04 7.03 6.85 1d5nA1 ASN 36 HD22 -0.05 -0.04 -0.03 -0.04 7.74 7.57 1d5nA1 ASN 37 H 0.04 0.74 -0.05 -0.55 8.53 8.72 1d5nA1 ASN 37 HA 0.03 -0.01 0.42 -0.75 4.76 4.45 1d5nA1 ASN 37 HB2 0.12 0.09 0.16 -0.04 2.88 3.21 1d5nA1 ASN 37 HB3 0.09 -0.07 0.02 -0.04 2.79 2.78 1d5nA1 ASN 37 HD21 0.03 -0.05 -0.03 -0.04 7.03 6.94 1d5nA1 ASN 37 HD22 0.11 -0.03 -0.05 -0.04 7.74 7.73 1d5nA1 ALA 38 H 0.12 0.65 -0.21 -0.55 8.40 8.41 1d5nA1 ALA 38 HA 0.10 -0.02 0.46 -0.75 4.34 4.13 1d5nA1 ALA 38 HB3 0.30 0.01 -0.01 -0.04 1.41 1.66 1d5nA1 ASN 39 H 0.03 0.65 -0.06 -0.55 8.53 8.61 1d5nA1 ASN 39 HA -0.13 0.01 0.39 -0.75 4.76 4.28 1d5nA1 ASN 39 HB2 -0.02 0.14 0.19 -0.04 2.88 3.15 1d5nA1 ASN 39 HB3 -0.04 -0.04 0.01 -0.04 2.79 2.68 1d5nA1 ASN 39 HD21 0.00 0.44 0.05 -0.04 7.03 7.49 1d5nA1 ASN 39 HD22 -0.02 -0.07 -0.03 -0.04 7.74 7.58 1d5nA1 ALA 40 H 0.00 0.51 -0.20 -0.55 8.40 8.16 1d5nA1 ALA 40 HA -0.01 0.02 0.41 -0.75 4.34 4.01 1d5nA1 ALA 40 HB3 0.01 0.02 0.10 -0.04 1.41 1.49 1d5nA1 ALA 41 H 0.01 0.43 -0.23 -0.55 8.40 8.07 1d5nA1 ALA 41 HA 0.00 0.03 0.49 -0.75 4.34 4.11 1d5nA1 ALA 41 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1d5nA1 LEU 42 H -0.03 0.42 -0.30 -0.55 8.37 7.91 1d5nA1 LEU 42 HA 0.00 0.05 0.61 -0.75 4.35 4.26 1d5nA1 LEU 42 HB2 -0.11 0.11 0.09 -0.04 1.64 1.68 1d5nA1 LEU 42 HB3 -0.07 -0.05 0.04 -0.04 1.64 1.52 1d5nA1 LEU 42 HG -0.02 -0.02 -0.08 -0.04 1.64 1.48 1d5nA1 LEU 42 HD13 -0.24 0.00 -0.12 -0.04 0.93 0.53 1d5nA1 LEU 42 HD23 0.04 -0.02 -0.16 -0.04 0.89 0.71 1d5nA1 GLU 43 H -0.02 0.37 -0.32 -0.55 8.60 8.09 1d5nA1 GLU 43 HA -0.02 0.04 0.36 -0.75 4.29 3.93 1d5nA1 GLU 43 HB2 -0.01 0.06 0.14 -0.04 2.09 2.24 1d5nA1 GLU 43 HB3 -0.00 0.09 0.13 -0.04 1.99 2.16 1d5nA1 GLU 43 HG2 -0.00 -0.04 -0.01 -0.04 2.34 2.25 1d5nA1 GLU 43 HG3 -0.00 -0.02 -0.25 -0.04 2.34 2.02 1d5nA1 SER 44 H 0.01 0.21 -0.33 -0.55 8.46 7.81 1d5nA1 SER 44 HA 0.01 0.13 0.60 -0.75 4.49 4.48 1d5nA1 SER 44 HB2 0.02 -0.04 0.15 -0.04 3.95 4.04 1d5nA1 SER 44 HB3 0.01 -0.01 0.06 -0.04 3.93 3.94 1d5nA1 LEU 45 H 0.03 0.58 -0.64 -0.55 8.37 7.79 1d5nA1 LEU 45 HA 0.10 0.18 0.96 -0.75 4.35 4.84 1d5nA1 LEU 45 HB2 0.11 0.04 0.21 -0.04 1.64 1.97 1d5nA1 LEU 45 HB3 0.33 -0.10 0.14 -0.04 1.64 1.97 1d5nA1 LEU 45 HG 0.04 0.02 -0.22 -0.04 1.64 1.44 1d5nA1 LEU 45 HD13 -0.07 -0.01 -0.03 -0.04 0.93 0.78 1d5nA1 LEU 45 HD23 0.10 0.04 -0.04 -0.04 0.89 0.95 1d5nA1 PRO 46 HA 0.01 0.11 0.42 -0.51 4.44 4.48 1d5nA1 PRO 46 HB2 -0.01 0.02 -0.02 -0.04 2.28 2.23 1d5nA1 PRO 46 HB3 0.00 0.08 0.10 -0.04 2.02 2.16 1d5nA1 PRO 46 HG2 0.01 -0.02 0.05 -0.04 2.03 2.02 1d5nA1 PRO 46 HG3 0.01 0.06 0.04 -0.04 2.03 2.09 1d5nA1 PRO 46 HD2 0.04 0.24 -0.03 -0.04 3.68 3.89 1d5nA1 PRO 46 HD3 0.02 0.23 -0.21 -0.04 3.65 3.65 1d5nA1 GLU 47 H 0.00 0.12 -0.34 -0.55 8.60 7.84 1d5nA1 GLU 47 HA -0.11 0.14 0.52 -0.75 4.29 4.08 1d5nA1 GLU 47 HB2 -0.26 0.02 0.10 -0.04 2.09 1.91 1d5nA1 GLU 47 HB3 -0.11 -0.02 0.05 -0.04 1.99 1.87 1d5nA1 GLU 47 HG2 -0.64 0.06 -0.35 -0.04 2.34 1.37 1d5nA1 GLU 47 HG3 -0.44 0.02 -0.07 -0.04 2.34 1.81 1d5nA1 PHE 48 H 0.12 0.41 -0.24 -0.55 8.34 8.08 1d5nA1 PHE 48 HA 0.02 0.18 0.87 -0.75 4.62 4.94 1d5nA1 PHE 48 HB2 0.00 0.07 0.06 -0.04 3.15 3.25 1d5nA1 PHE 48 HB3 0.02 -0.01 -0.01 -0.04 3.06 3.01 1d5nA1 PHE 48 HD2 0.02 -0.03 -0.04 -0.04 7.28 7.18 1d5nA1 PHE 48 HE2 0.01 0.00 -0.07 -0.04 7.38 7.28 1d5nA1 PHE 48 HZ 0.01 0.14 -0.26 -0.04 7.32 7.17 1d5nA1 ALA 49 H 0.09 0.37 0.13 -0.55 8.40 8.45 1d5nA1 ALA 49 HA -0.03 0.03 0.35 -0.75 4.34 3.94 1d5nA1 ALA 49 HB3 -0.02 0.05 0.03 -0.04 1.41 1.43 1d5nA1 ASN 50 H 0.02 0.09 -0.46 -0.55 8.53 7.64 1d5nA1 ASN 50 HA 0.03 0.20 0.56 -0.75 4.76 4.79 1d5nA1 ASN 50 HB2 0.02 -0.04 0.00 -0.04 2.88 2.82 1d5nA1 ASN 50 HB3 0.01 -0.00 0.02 -0.04 2.79 2.77 1d5nA1 ASN 50 HD21 -0.03 -0.01 -0.00 -0.04 7.03 6.95 1d5nA1 ASN 50 HD22 -0.01 -0.06 -0.01 -0.04 7.74 7.62 1d5nA1 LEU 51 H 0.09 0.35 -0.38 -0.55 8.37 7.88 1d5nA1 LEU 51 HA 0.08 0.09 0.49 -0.75 4.35 4.25 1d5nA1 LEU 51 HB2 0.17 0.09 0.04 -0.04 1.64 1.90 1d5nA1 LEU 51 HB3 0.12 -0.05 -0.03 -0.04 1.64 1.63 1d5nA1 LEU 51 HG 0.06 -0.04 -0.04 -0.04 1.64 1.57 1d5nA1 LEU 51 HD13 0.18 0.00 0.00 -0.04 0.93 1.08 1d5nA1 LEU 51 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 1d5nA1 PRO 52 HA 0.14 0.13 0.46 -0.51 4.44 4.67 1d5nA1 PRO 52 HB2 0.04 -0.17 0.03 -0.04 2.28 2.14 1d5nA1 PRO 52 HB3 0.05 0.07 0.11 -0.04 2.02 2.22 1d5nA1 PRO 52 HG2 0.04 0.02 0.08 -0.04 2.03 2.14 1d5nA1 PRO 52 HG3 0.06 0.12 0.09 -0.04 2.03 2.26 1d5nA1 PRO 52 HD2 0.07 0.01 0.19 -0.04 3.68 3.91 1d5nA1 PRO 52 HD3 0.07 0.25 0.23 -0.04 3.65 4.15 1d5nA1 VAL 53 H -0.01 0.19 0.15 -0.55 8.24 8.03 1d5nA1 VAL 53 HA 0.08 0.12 0.30 -0.75 4.13 3.88 1d5nA1 VAL 53 HB -0.69 0.07 0.13 -0.04 2.12 1.58 1d5nA1 VAL 53 HG13 -0.33 0.01 -0.06 -0.04 0.97 0.54 1d5nA1 VAL 53 HG23 -0.17 -0.01 0.02 -0.04 0.95 0.74 1d5nA1 GLU 54 H -0.05 0.10 -0.23 -0.55 8.60 7.88 1d5nA1 GLU 54 HA -0.06 0.06 0.30 -0.75 4.29 3.84 1d5nA1 GLU 54 HB2 -0.01 0.00 -0.03 -0.04 2.09 2.02 1d5nA1 GLU 54 HB3 -0.01 0.00 -0.01 -0.04 1.99 1.92 1d5nA1 GLU 54 HG2 -0.03 0.00 -0.01 -0.04 2.34 2.26 1d5nA1 GLU 54 HG3 -0.09 0.00 -0.01 -0.04 2.34 2.21 1d5nA1 GLU 55 H 0.03 0.27 -0.46 -0.55 8.60 7.90 1d5nA1 GLU 55 HA 0.03 0.11 0.56 -0.75 4.29 4.23 1d5nA1 GLU 55 HB2 0.04 -0.04 0.03 -0.04 2.09 2.08 1d5nA1 GLU 55 HB3 0.06 0.16 0.09 -0.04 1.99 2.26 1d5nA1 GLU 55 HG2 0.08 0.03 -0.29 -0.04 2.34 2.11 1d5nA1 GLU 55 HG3 0.04 -0.03 -0.02 -0.04 2.34 2.30 1d5nA1 LEU 56 H 0.09 0.47 -0.13 -0.55 8.37 8.26 1d5nA1 LEU 56 HA 0.14 0.04 0.30 -0.75 4.35 4.07 1d5nA1 LEU 56 HB2 0.21 0.11 -0.04 -0.04 1.64 1.88 1d5nA1 LEU 56 HB3 0.15 0.07 0.06 -0.04 1.64 1.88 1d5nA1 LEU 56 HG 0.08 -0.06 -0.33 -0.04 1.64 1.29 1d5nA1 LEU 56 HD13 0.11 -0.00 -0.03 -0.04 0.93 0.97 1d5nA1 LEU 56 HD23 0.21 0.01 -0.09 -0.04 0.89 0.98 1d5nA1 ILE 57 H 0.02 0.47 -0.29 -0.55 8.25 7.91 1d5nA1 ILE 57 HA 0.01 0.02 0.36 -0.75 4.18 3.82 1d5nA1 ILE 57 HB -0.04 -0.07 0.04 -0.04 1.89 1.78 1d5nA1 ILE 57 HG12 -0.04 0.12 -0.05 -0.04 1.49 1.48 1d5nA1 ILE 57 HG13 -0.04 0.12 -0.34 -0.04 1.21 0.91 1d5nA1 ILE 57 HG23 -0.02 0.04 -0.17 -0.04 0.93 0.74 1d5nA1 ILE 57 HD13 -0.11 -0.04 -0.10 -0.04 0.88 0.58 1d5nA1 THR 58 H 0.02 0.46 -0.70 -0.55 8.28 7.51 1d5nA1 THR 58 HA -0.01 0.21 0.80 -0.75 4.39 4.65 1d5nA1 THR 58 HB 0.01 -0.08 0.18 -0.04 4.32 4.38 1d5nA1 THR 58 HG23 -0.01 0.08 0.03 -0.04 1.22 1.28 1d5nA1 LYS 59 H 0.04 0.52 -0.26 -0.55 8.42 8.17 1d5nA1 LYS 59 HA 0.05 0.16 0.89 -0.75 4.32 4.66 1d5nA1 LYS 59 HB2 0.17 0.07 0.09 -0.04 1.87 2.17 1d5nA1 LYS 59 HB3 0.17 -0.08 0.15 -0.04 1.79 1.99 1d5nA1 LYS 59 HG2 0.07 0.03 -0.18 -0.04 1.46 1.34 1d5nA1 LYS 59 HG3 0.07 0.13 -0.25 -0.04 1.46 1.38 1d5nA1 LYS 59 HD2 0.15 0.00 -0.09 -0.04 1.69 1.71 1d5nA1 LYS 59 HD3 0.13 -0.04 -0.03 -0.04 1.68 1.70 1d5nA1 LYS 59 HE2 0.05 0.02 -0.07 -0.04 2.99 2.94 1d5nA1 LYS 59 HE3 0.06 -0.02 -0.09 -0.04 2.99 2.89 1d5nA1 LEU 60 H 0.00 0.28 -0.17 -0.55 8.37 7.93 1d5nA1 LEU 60 HA -0.07 0.08 0.38 -0.75 4.35 4.00 1d5nA1 LEU 60 HB2 -0.01 0.02 0.04 -0.04 1.64 1.64 1d5nA1 LEU 60 HB3 -0.02 -0.02 0.05 -0.04 1.64 1.61 1d5nA1 LEU 60 HG -0.01 0.11 0.05 -0.04 1.64 1.75 1d5nA1 LEU 60 HD13 -0.01 -0.01 0.07 -0.04 0.93 0.94 1d5nA1 LEU 60 HD23 -0.02 0.00 -0.12 -0.04 0.89 0.71 1d5nA1 ASP 61 H 0.00 0.12 -0.31 -0.55 8.40 7.67 1d5nA1 ASP 61 HA -0.00 0.08 0.39 -0.75 4.63 4.35 1d5nA1 ASP 61 HB2 0.02 0.05 -0.08 -0.04 2.71 2.65 1d5nA1 ASP 61 HB3 0.01 -0.01 0.07 -0.04 2.70 2.73 1d5nA1 GLN 62 H 0.02 0.41 -0.54 -0.55 8.47 7.82 1d5nA1 GLN 62 HA 0.08 0.09 0.61 -0.75 4.36 4.38 1d5nA1 GLN 62 HB2 0.23 0.24 0.10 -0.04 2.15 2.68 1d5nA1 GLN 62 HB3 0.34 -0.05 0.04 -0.04 2.02 2.30 1d5nA1 GLN 62 HG2 0.09 -0.02 -0.02 -0.04 2.40 2.41 1d5nA1 GLN 62 HG3 0.09 -0.08 -0.04 -0.04 2.39 2.31 1d5nA1 GLN 62 HE21 0.05 -0.01 -0.00 -0.04 6.97 6.97 1d5nA1 GLN 62 HE22 0.06 -0.02 -0.00 -0.04 7.69 7.69 1d5nA1 LEU 63 H -0.12 0.24 -0.24 -0.55 8.37 7.70 1d5nA1 LEU 63 HA -0.35 0.07 0.43 -0.75 4.35 3.75 1d5nA1 LEU 63 HB2 -0.17 0.08 -0.01 -0.04 1.64 1.50 1d5nA1 LEU 63 HB3 -0.25 -0.04 -0.02 -0.04 1.64 1.29 1d5nA1 LEU 63 HG -0.53 0.07 -0.01 -0.04 1.64 1.14 1d5nA1 LEU 63 HD13 -0.16 0.00 -0.07 -0.04 0.93 0.66 1d5nA1 LEU 63 HD23 -1.04 -0.01 -0.05 -0.04 0.89 -0.25 1d5nA1 PRO 64 HA 0.01 0.10 0.47 -0.51 4.44 4.51 1d5nA1 PRO 64 HB2 -0.01 -0.11 0.01 -0.04 2.28 2.13 1d5nA1 PRO 64 HB3 0.02 0.05 0.12 -0.04 2.02 2.16 1d5nA1 PRO 64 HG2 0.02 0.07 0.06 -0.04 2.03 2.14 1d5nA1 PRO 64 HG3 0.06 0.10 0.09 -0.04 2.03 2.24 1d5nA1 PRO 64 HD2 -0.12 0.06 0.16 -0.04 3.68 3.73 1d5nA1 PRO 64 HD3 -0.06 0.19 0.19 -0.04 3.65 3.94 1d5nA1 ALA 65 H 0.00 0.17 0.18 -0.55 8.40 8.21 1d5nA1 ALA 65 HA -0.01 0.14 0.37 -0.75 4.34 4.09 1d5nA1 ALA 65 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1d5nA1 ASP 66 H -0.00 0.09 -0.24 -0.55 8.40 7.70 1d5nA1 ASP 66 HA 0.00 0.10 0.46 -0.75 4.63 4.44 1d5nA1 ASP 66 HB2 0.00 0.03 0.11 -0.04 2.71 2.82 1d5nA1 ASP 66 HB3 0.00 0.00 0.08 -0.04 2.70 2.74 1d5nA1 LYS 67 H -0.02 0.60 -0.48 -0.55 8.42 7.96 1d5nA1 LYS 67 HA -0.01 0.16 0.94 -0.75 4.32 4.66 1d5nA1 LYS 67 HB2 -0.08 0.13 0.01 -0.04 1.87 1.89 1d5nA1 LYS 67 HB3 -0.07 -0.02 0.06 -0.04 1.79 1.72 1d5nA1 LYS 67 HG2 -0.01 -0.15 -0.32 -0.04 1.46 0.93 1d5nA1 LYS 67 HG3 -0.03 0.03 -0.04 -0.04 1.46 1.38 1d5nA1 LYS 67 HD2 -0.02 0.08 0.04 -0.04 1.69 1.74 1d5nA1 LYS 67 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.63 1d5nA1 LYS 67 HE2 0.00 -0.06 -0.04 -0.04 2.99 2.86 1d5nA1 LYS 67 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.90 1d5nA1 LYS 68 H -0.03 0.32 -0.08 -0.55 8.42 8.08 1d5nA1 LYS 68 HA -0.05 0.10 0.37 -0.75 4.32 3.99 1d5nA1 LYS 68 HB2 -0.02 0.12 0.13 -0.04 1.87 2.05 1d5nA1 LYS 68 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.72 1d5nA1 LYS 68 HG2 -0.04 0.12 0.05 -0.04 1.46 1.55 1d5nA1 LYS 68 HG3 -0.02 0.08 -0.05 -0.04 1.46 1.43 1d5nA1 LYS 68 HD2 -0.00 -0.06 -0.20 -0.04 1.69 1.38 1d5nA1 LYS 68 HD3 -0.01 -0.08 -0.15 -0.04 1.68 1.41 1d5nA1 LYS 68 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 1d5nA1 LYS 68 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.86 1d5nA1 THR 69 H 0.01 0.20 -0.08 -0.55 8.28 7.86 1d5nA1 THR 69 HA 0.02 0.10 0.43 -0.75 4.39 4.20 1d5nA1 THR 69 HB 0.02 0.00 0.06 -0.04 4.32 4.36 1d5nA1 THR 69 HG23 0.04 0.01 -0.11 -0.04 1.22 1.12 1d5nA1 VAL 70 H 0.02 0.17 -0.21 -0.55 8.24 7.68 1d5nA1 VAL 70 HA 0.06 0.03 0.36 -0.75 4.13 3.83 1d5nA1 VAL 70 HB 0.03 0.01 0.09 -0.04 2.12 2.22 1d5nA1 VAL 70 HG13 0.01 0.04 -0.03 -0.04 0.97 0.96 1d5nA1 VAL 70 HG23 0.05 0.00 -0.00 -0.04 0.95 0.96 1d5nA1 LEU 71 H 0.01 0.47 -0.28 -0.55 8.37 8.03 1d5nA1 LEU 71 HA 0.06 0.01 0.62 -0.75 4.35 4.29 1d5nA1 LEU 71 HB2 -0.03 0.22 0.10 -0.04 1.64 1.89 1d5nA1 LEU 71 HB3 0.01 -0.03 -0.03 -0.04 1.64 1.55 1d5nA1 LEU 71 HG 0.01 -0.04 -0.05 -0.04 1.64 1.51 1d5nA1 LEU 71 HD13 -0.07 0.02 -0.10 -0.04 0.93 0.74 1d5nA1 LEU 71 HD23 0.07 0.01 0.01 -0.04 0.89 0.93 1d5nA1 ARG 72 H 0.02 0.54 -0.08 -0.55 8.46 8.38 1d5nA1 ARG 72 HA 0.01 0.03 0.42 -0.75 4.34 4.04 1d5nA1 ARG 72 HB2 0.01 0.02 0.12 -0.04 1.90 2.01 1d5nA1 ARG 72 HB3 0.03 0.05 0.25 -0.04 1.80 2.09 1d5nA1 ARG 72 HG2 0.05 -0.03 -0.35 -0.04 1.67 1.30 1d5nA1 ARG 72 HG3 0.02 -0.03 -0.04 -0.04 1.67 1.58 1d5nA1 ARG 72 HD2 0.02 0.00 -0.05 -0.04 3.22 3.15 1d5nA1 ARG 72 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.15 1d5nA1 ASN 73 H 0.06 0.59 -0.19 -0.55 8.53 8.45 1d5nA1 ASN 73 HA 0.08 0.00 0.40 -0.75 4.76 4.49 1d5nA1 ASN 73 HB2 0.10 0.11 0.14 -0.04 2.88 3.19 1d5nA1 ASN 73 HB3 0.15 -0.06 -0.03 -0.04 2.79 2.82 1d5nA1 ASN 73 HD21 0.09 -0.04 -0.04 -0.04 7.03 7.00 1d5nA1 ASN 73 HD22 0.11 -0.01 -0.05 -0.04 7.74 7.74 1d5nA1 ASN 74 H 0.09 0.57 -0.02 -0.55 8.53 8.62 1d5nA1 ASN 74 HA 0.10 0.06 0.74 -0.75 4.76 4.90 1d5nA1 ASN 74 HB2 0.13 0.14 0.10 -0.04 2.88 3.21 1d5nA1 ASN 74 HB3 0.20 0.14 0.08 -0.04 2.79 3.17 1d5nA1 ASN 74 HD21 0.13 -0.08 0.00 -0.04 7.03 7.05 1d5nA1 ASN 74 HD22 0.11 0.40 0.12 -0.04 7.74 8.32 1d5nA1 ALA 75 H 0.09 0.53 0.09 -0.55 8.40 8.57 1d5nA1 ALA 75 HA 0.17 0.02 0.50 -0.75 4.34 4.27 1d5nA1 ALA 75 HB3 0.12 0.05 0.07 -0.04 1.41 1.61 1d5nA1 GLY 76 H 0.01 0.33 -0.41 -0.55 8.43 7.82 1d5nA1 GLY 76 HA2 -0.08 -0.06 0.40 -0.51 4.01 3.76 1d5nA1 GLY 76 HA3 -0.05 0.37 0.33 -0.51 4.01 4.15 1d5nA1 GLY 77 H -0.18 0.39 -0.26 -0.55 8.43 7.83 1d5nA1 GLY 77 HA2 -0.32 -0.01 0.37 -0.51 4.01 3.54 1d5nA1 GLY 77 HA3 -1.06 0.04 0.33 -0.51 4.01 2.81 1d5nA1 HIS 78 H 0.09 0.55 -0.29 -0.55 8.41 8.21 1d5nA1 HIS 78 HA 0.20 0.00 0.41 -0.75 4.63 4.49 1d5nA1 HIS 78 HB2 0.13 0.03 0.00 -0.04 3.26 3.39 1d5nA1 HIS 78 HB3 -0.09 0.09 0.14 -0.04 3.20 3.30 1d5nA1 HIS 78 HD2 -1.09 -0.01 0.00 -0.04 6.97 5.83 1d5nA1 HIS 78 HE1 0.10 0.15 0.08 -0.04 7.75 8.04 1d5nA1 ALA 79 H -0.10 0.68 -0.12 -0.55 8.40 8.32 1d5nA1 ALA 79 HA -0.27 -0.03 0.38 -0.75 4.34 3.66 1d5nA1 ALA 79 HB3 -0.16 0.01 -0.00 -0.04 1.41 1.22 1d5nA1 ASN 80 H -0.24 0.77 -0.13 -0.55 8.53 8.37 1d5nA1 ASN 80 HA -0.39 0.00 0.32 -0.75 4.76 3.93 1d5nA1 ASN 80 HB2 -0.52 0.07 0.09 -0.04 2.88 2.49 1d5nA1 ASN 80 HB3 -1.99 -0.10 -0.10 -0.04 2.79 0.56 1d5nA1 ASN 80 HD21 -0.24 0.16 -0.56 -0.04 7.03 6.36 1d5nA1 ASN 80 HD22 -0.47 -0.13 -0.17 -0.04 7.74 6.94 1d5nA1 HIS 81 H -0.16 0.66 -0.08 -0.55 8.41 8.28 1d5nA1 HIS 81 HA -0.39 -0.02 0.46 -0.75 4.63 3.93 1d5nA1 HIS 81 HB2 -0.89 0.16 0.15 -0.04 3.26 2.65 1d5nA1 HIS 81 HB3 -0.68 -0.05 0.03 -0.04 3.20 2.46 1d5nA1 HIS 81 HD2 -0.56 -0.02 -0.02 -0.04 6.97 6.33 1d5nA1 HIS 81 HE1 -0.08 -0.03 -0.03 -0.04 7.75 7.57 1d5nA1 SER 82 H -0.13 0.52 -0.25 -0.55 8.46 8.05 1d5nA1 SER 82 HA 0.37 0.02 0.42 -0.75 4.49 4.54 1d5nA1 SER 82 HB2 -0.11 0.11 0.17 -0.04 3.95 4.09 1d5nA1 SER 82 HB3 0.04 -0.06 0.04 -0.04 3.93 3.91 1d5nA1 LEU 83 H -0.11 0.46 -0.24 -0.55 8.37 7.93 1d5nA1 LEU 83 HA 0.03 0.02 0.37 -0.75 4.35 4.02 1d5nA1 LEU 83 HB2 -0.05 0.02 0.06 -0.04 1.64 1.63 1d5nA1 LEU 83 HB3 -0.06 0.14 0.11 -0.04 1.64 1.79 1d5nA1 LEU 83 HG 0.04 -0.01 -0.08 -0.04 1.64 1.55 1d5nA1 LEU 83 HD13 -0.02 -0.00 -0.14 -0.04 0.93 0.72 1d5nA1 LEU 83 HD23 0.18 -0.02 -0.37 -0.04 0.89 0.64 1d5nA1 PHE 84 H -0.08 0.53 -0.13 -0.55 8.34 8.12 1d5nA1 PHE 84 HA -0.01 0.01 0.32 -0.75 4.62 4.19 1d5nA1 PHE 84 HB2 -0.12 0.09 0.08 -0.04 3.15 3.16 1d5nA1 PHE 84 HB3 -0.84 0.08 0.16 -0.04 3.06 2.42 1d5nA1 PHE 84 HD2 -0.48 0.06 -0.02 -0.04 7.28 6.80 1d5nA1 PHE 84 HE2 0.10 0.03 0.07 -0.04 7.38 7.55 1d5nA1 PHE 84 HZ 0.24 0.04 0.04 -0.04 7.32 7.59 1d5nA1 TRP 85 H -0.29 0.60 -0.11 -0.55 7.97 7.63 1d5nA1 TRP 85 HA 0.01 -0.02 0.40 -0.75 4.62 4.26 1d5nA1 TRP 85 HB2 0.03 0.11 0.10 -0.04 3.23 3.43 1d5nA1 TRP 85 HB3 -0.10 -0.10 0.09 -0.04 3.23 3.08 1d5nA1 TRP 85 HD1 0.29 0.01 -0.05 -0.04 7.22 7.43 1d5nA1 TRP 85 HE1 1.04 -0.06 -0.09 -0.04 10.20 11.05 1d5nA1 TRP 85 HE3 0.09 0.03 -0.04 -0.04 7.59 7.62 1d5nA1 TRP 85 HZ2 0.21 0.01 -0.14 -0.04 7.44 7.48 1d5nA1 TRP 85 HZ3 0.31 -0.03 -0.05 -0.04 7.13 7.32 1d5nA1 TRP 85 HH2 -0.30 -0.10 -0.15 -0.04 7.19 6.60 1d5nA1 LYS 86 H 0.19 0.38 -0.18 -0.55 8.42 8.25 1d5nA1 LYS 86 HA 0.13 0.06 0.59 -0.75 4.32 4.35 1d5nA1 LYS 86 HB2 0.09 0.13 0.13 -0.04 1.87 2.17 1d5nA1 LYS 86 HB3 0.08 -0.09 0.13 -0.04 1.79 1.87 1d5nA1 LYS 86 HG2 0.08 -0.06 0.07 -0.04 1.46 1.51 1d5nA1 LYS 86 HG3 0.15 0.02 0.07 -0.04 1.46 1.66 1d5nA1 LYS 86 HD2 0.09 -0.04 0.02 -0.04 1.69 1.71 1d5nA1 LYS 86 HD3 0.08 0.07 -0.00 -0.04 1.68 1.79 1d5nA1 LYS 86 HE2 0.06 0.00 0.00 -0.04 2.99 3.02 1d5nA1 LYS 86 HE3 0.06 -0.03 0.04 -0.04 2.99 3.02 1d5nA1 GLY 87 H 0.08 0.36 -0.41 -0.55 8.43 7.91 1d5nA1 GLY 87 HA2 0.02 0.02 0.70 -0.51 4.01 4.24 1d5nA1 GLY 87 HA3 0.05 -0.03 0.38 -0.51 4.01 3.90 1d5nA1 LEU 88 H 0.08 0.38 -0.37 -0.55 8.37 7.91 1d5nA1 LEU 88 HA -0.18 0.21 1.09 -0.75 4.35 4.71 1d5nA1 LEU 88 HB2 0.09 0.06 0.10 -0.04 1.64 1.85 1d5nA1 LEU 88 HB3 -0.20 -0.08 0.06 -0.04 1.64 1.38 1d5nA1 LEU 88 HG -0.32 0.27 -0.13 -0.04 1.64 1.42 1d5nA1 LEU 88 HD13 -0.33 -0.06 -0.05 -0.04 0.93 0.45 1d5nA1 LEU 88 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.73 1d5nA1 LYS 89 H -0.23 0.80 0.17 -0.55 8.42 8.60 1d5nA1 LYS 89 HA -0.20 -0.02 0.41 -0.75 4.32 3.76 1d5nA1 LYS 89 HB2 0.02 0.31 0.16 -0.04 1.87 2.32 1d5nA1 LYS 89 HB3 -0.06 -0.22 -0.17 -0.04 1.79 1.31 1d5nA1 LYS 89 HG2 -0.02 0.05 -0.24 -0.04 1.46 1.20 1d5nA1 LYS 89 HG3 -0.02 -0.01 0.08 -0.04 1.46 1.47 1d5nA1 LYS 89 HD2 0.04 0.01 0.03 -0.04 1.69 1.72 1d5nA1 LYS 89 HD3 0.05 0.06 0.03 -0.04 1.68 1.77 1d5nA1 LYS 89 HE2 0.02 -0.19 -0.05 -0.04 2.99 2.73 1d5nA1 LYS 89 HE3 0.02 0.06 -0.08 -0.04 2.99 2.95 1d5nA1 LYS 90 H -0.14 0.13 0.17 -0.55 8.42 8.02 1d5nA1 LYS 90 HA -0.11 0.24 0.76 -0.75 4.32 4.46 1d5nA1 LYS 90 HB2 -0.06 0.02 0.22 -0.04 1.87 2.01 1d5nA1 LYS 90 HB3 -0.01 -0.02 0.08 -0.04 1.79 1.80 1d5nA1 LYS 90 HG2 0.04 0.10 0.12 -0.04 1.46 1.68 1d5nA1 LYS 90 HG3 -0.06 -0.09 0.11 -0.04 1.46 1.38 1d5nA1 LYS 90 HD2 0.12 0.04 -0.14 -0.04 1.69 1.67 1d5nA1 LYS 90 HD3 -0.01 0.21 0.13 -0.04 1.68 1.96 1d5nA1 LYS 90 HE2 0.03 -0.07 0.05 -0.04 2.99 2.95 1d5nA1 LYS 90 HE3 0.14 -0.05 0.06 -0.04 2.99 3.10 1d5nA1 GLY 91 H -0.03 0.23 0.23 -0.55 8.43 8.32 1d5nA1 GLY 91 HA2 0.01 0.01 0.37 -0.51 4.01 3.89 1d5nA1 GLY 91 HA3 0.00 0.07 0.48 -0.51 4.01 4.06 1d5nA1 THR 92 H 0.00 0.19 -0.16 -0.55 8.28 7.76 1d5nA1 THR 92 HA 0.05 0.17 0.72 -0.75 4.39 4.58 1d5nA1 THR 92 HB 0.13 -0.17 0.09 -0.04 4.32 4.34 1d5nA1 THR 92 HG23 -0.00 0.03 -0.18 -0.04 1.22 1.03 1d5nA1 THR 93 H 0.11 0.15 0.10 -0.55 8.28 8.10 1d5nA1 THR 93 HA 0.06 0.20 0.87 -0.75 4.39 4.77 1d5nA1 THR 93 HB 0.00 -0.05 0.03 -0.04 4.32 4.27 1d5nA1 THR 93 HG23 -0.07 -0.01 -0.25 -0.04 1.22 0.86 1d5nA1 LEU 94 H -0.32 0.21 0.09 -0.55 8.37 7.81 1d5nA1 LEU 94 HA -0.57 0.02 0.50 -0.75 4.35 3.55 1d5nA1 LEU 94 HB2 -2.77 0.06 0.09 -0.04 1.64 -1.03 1d5nA1 LEU 94 HB3 -0.81 0.01 0.18 -0.04 1.64 0.98 1d5nA1 LEU 94 HG -0.63 -0.04 -0.21 -0.04 1.64 0.71 1d5nA1 LEU 94 HD13 -1.10 0.01 -0.09 -0.04 0.93 -0.29 1d5nA1 LEU 94 HD23 -0.96 0.01 -0.03 -0.04 0.89 -0.13 1d5nA1 GLN 95 H -0.18 0.22 0.28 -0.55 8.47 8.23 1d5nA1 GLN 95 HA -0.17 0.14 0.63 -0.75 4.36 4.20 1d5nA1 GLN 95 HB2 -0.06 -0.18 0.17 -0.04 2.15 2.04 1d5nA1 GLN 95 HB3 -0.09 0.11 -0.06 -0.04 2.02 1.93 1d5nA1 GLN 95 HG2 -0.06 0.38 -0.27 -0.04 2.40 2.41 1d5nA1 GLN 95 HG3 -0.03 -0.06 -0.05 -0.04 2.39 2.21 1d5nA1 GLN 95 HE21 -0.02 0.01 -0.03 -0.04 6.97 6.89 1d5nA1 GLN 95 HE22 -0.04 0.01 -0.13 -0.04 7.69 7.48 1d5nA1 GLY 96 H -0.06 0.17 0.15 -0.55 8.43 8.14 1d5nA1 GLY 96 HA2 -0.02 0.12 0.37 -0.51 4.01 3.96 1d5nA1 GLY 96 HA3 -0.01 0.08 0.44 -0.51 4.01 4.01 1d5nA1 ASP 97 H 0.04 0.22 0.20 -0.55 8.40 8.30 1d5nA1 ASP 97 HA 0.01 0.06 0.39 -0.75 4.63 4.34 1d5nA1 ASP 97 HB2 0.23 0.06 0.07 -0.04 2.71 3.03 1d5nA1 ASP 97 HB3 0.25 0.08 0.05 -0.04 2.70 3.04 1d5nA1 LEU 98 H -0.08 0.17 -0.16 -0.55 8.37 7.76 1d5nA1 LEU 98 HA -0.97 0.14 0.44 -0.75 4.35 3.21 1d5nA1 LEU 98 HB2 -0.17 0.05 0.08 -0.04 1.64 1.56 1d5nA1 LEU 98 HB3 -0.17 0.08 0.12 -0.04 1.64 1.63 1d5nA1 LEU 98 HG -0.34 -0.04 -0.29 -0.04 1.64 0.93 1d5nA1 LEU 98 HD13 -0.46 0.00 -0.04 -0.04 0.93 0.39 1d5nA1 LEU 98 HD23 0.21 0.03 -0.20 -0.04 0.89 0.88 1d5nA1 LYS 99 H -0.23 0.39 -0.28 -0.55 8.42 7.74 1d5nA1 LYS 99 HA -0.37 0.04 0.32 -0.75 4.32 3.56 1d5nA1 LYS 99 HB2 -0.33 0.00 -0.25 -0.04 1.87 1.24 1d5nA1 LYS 99 HB3 -0.19 0.11 -0.17 -0.04 1.79 1.49 1d5nA1 LYS 99 HG2 -0.16 0.01 -0.37 -0.04 1.46 0.90 1d5nA1 LYS 99 HG3 -0.25 -0.07 -0.07 -0.04 1.46 1.03 1d5nA1 LYS 99 HD2 -0.23 0.28 -0.04 -0.04 1.69 1.66 1d5nA1 LYS 99 HD3 -0.15 -0.06 -0.02 -0.04 1.68 1.40 1d5nA1 LYS 99 HE2 -0.12 -0.02 -0.05 -0.04 2.99 2.76 1d5nA1 LYS 99 HE3 -0.16 -0.05 -0.01 -0.04 2.99 2.73 1d5nA1 ALA 100 H -0.13 0.41 -0.27 -0.55 8.40 7.87 1d5nA1 ALA 100 HA -0.08 0.03 0.36 -0.75 4.34 3.91 1d5nA1 ALA 100 HB3 -0.04 0.03 0.02 -0.04 1.41 1.39 1d5nA1 ALA 101 H -0.17 0.41 -0.38 -0.55 8.40 7.72 1d5nA1 ALA 101 HA -0.01 0.06 0.45 -0.75 4.34 4.09 1d5nA1 ALA 101 HB3 -0.18 0.05 0.11 -0.04 1.41 1.36 1d5nA1 ILE 102 H -0.21 0.54 -0.18 -0.55 8.25 7.85 1d5nA1 ILE 102 HA 0.13 0.05 0.37 -0.75 4.18 3.98 1d5nA1 ILE 102 HB -0.31 0.08 0.14 -0.04 1.89 1.76 1d5nA1 ILE 102 HG12 -0.55 -0.02 -0.04 -0.04 1.49 0.84 1d5nA1 ILE 102 HG13 -0.36 0.15 -0.01 -0.04 1.21 0.95 1d5nA1 ILE 102 HG23 -0.34 -0.03 -0.24 -0.04 0.93 0.28 1d5nA1 ILE 102 HD13 -0.76 -0.03 -0.12 -0.04 0.88 -0.06 1d5nA1 GLU 103 H -0.08 0.66 -0.19 -0.55 8.60 8.44 1d5nA1 GLU 103 HA 0.03 -0.14 0.05 -0.75 4.29 3.47 1d5nA1 GLU 103 HB2 -0.05 0.12 0.07 -0.04 2.09 2.19 1d5nA1 GLU 103 HB3 -0.02 0.05 -0.11 -0.04 1.99 1.87 1d5nA1 GLU 103 HG2 -0.06 -0.24 -0.01 -0.04 2.34 1.99 1d5nA1 GLU 103 HG3 -0.11 0.12 -0.01 -0.04 2.34 2.30 1d5nA1 ARG 104 H -0.01 0.44 -0.37 -0.55 8.46 7.96 1d5nA1 ARG 104 HA -0.00 0.05 0.49 -0.75 4.34 4.12 1d5nA1 ARG 104 HB2 -0.00 -0.05 0.10 -0.04 1.90 1.91 1d5nA1 ARG 104 HB3 -0.00 0.06 0.22 -0.04 1.80 2.04 1d5nA1 ARG 104 HG2 -0.01 0.04 -0.25 -0.04 1.67 1.42 1d5nA1 ARG 104 HG3 -0.01 -0.04 -0.00 -0.04 1.67 1.58 1d5nA1 ARG 104 HD2 0.00 -0.03 -0.00 -0.04 3.22 3.16 1d5nA1 ARG 104 HD3 0.01 -0.04 0.01 -0.04 3.22 3.15 1d5nA1 ASP 105 H 0.00 0.57 -0.06 -0.55 8.40 8.36 1d5nA1 ASP 105 HA -0.12 0.11 0.62 -0.75 4.63 4.48 1d5nA1 ASP 105 HB2 -0.12 0.03 0.17 -0.04 2.71 2.75 1d5nA1 ASP 105 HB3 -0.46 0.11 0.12 -0.04 2.70 2.42 1d5nA1 PHE 106 H 0.18 0.56 -0.09 -0.55 8.34 8.44 1d5nA1 PHE 106 HA 0.07 0.24 0.95 -0.75 4.62 5.13 1d5nA1 PHE 106 HB2 0.10 0.07 0.02 -0.04 3.15 3.30 1d5nA1 PHE 106 HB3 0.14 -0.12 0.02 -0.04 3.06 3.07 1d5nA1 PHE 106 HD2 0.09 0.09 0.03 -0.04 7.28 7.44 1d5nA1 PHE 106 HE2 0.13 -0.06 -0.09 -0.04 7.38 7.32 1d5nA1 PHE 106 HZ 0.27 -0.10 -0.34 -0.04 7.32 7.11 1d5nA1 GLY 107 H 0.08 0.31 -0.33 -0.55 8.43 7.95 1d5nA1 GLY 107 HA2 0.04 0.08 0.40 -0.51 4.01 4.02 1d5nA1 GLY 107 HA3 0.06 0.07 0.63 -0.51 4.01 4.25 1d5nA1 SER 108 H 0.13 0.32 -0.57 -0.55 8.46 7.79 1d5nA1 SER 108 HA 0.00 0.12 0.48 -0.75 4.49 4.34 1d5nA1 SER 108 HB2 -0.02 -0.04 0.14 -0.04 3.95 3.99 1d5nA1 SER 108 HB3 0.01 0.26 -0.26 -0.04 3.93 3.90 1d5nA1 VAL 109 H -0.06 0.23 0.12 -0.55 8.24 7.98 1d5nA1 VAL 109 HA -0.06 0.11 0.36 -0.75 4.13 3.79 1d5nA1 VAL 109 HB -0.13 -0.01 0.14 -0.04 2.12 2.08 1d5nA1 VAL 109 HG13 -0.22 0.02 -0.13 -0.04 0.97 0.60 1d5nA1 VAL 109 HG23 -0.21 0.03 0.03 -0.04 0.95 0.75 1d5nA1 ASP 110 H -0.06 0.11 -0.10 -0.55 8.40 7.80 1d5nA1 ASP 110 HA -0.15 0.10 0.38 -0.75 4.63 4.21 1d5nA1 ASP 110 HB2 -0.05 -0.02 0.06 -0.04 2.71 2.66 1d5nA1 ASP 110 HB3 -0.05 0.07 -0.06 -0.04 2.70 2.62 1d5nA1 ASN 111 H 0.02 0.07 -0.43 -0.55 8.53 7.64 1d5nA1 ASN 111 HA 0.03 0.06 0.42 -0.75 4.76 4.52 1d5nA1 ASN 111 HB2 0.11 -0.02 0.10 -0.04 2.88 3.03 1d5nA1 ASN 111 HB3 0.16 0.14 0.05 -0.04 2.79 3.10 1d5nA1 ASN 111 HD21 0.05 -0.05 0.02 -0.04 7.03 7.00 1d5nA1 ASN 111 HD22 0.09 0.37 0.16 -0.04 7.74 8.32 1d5nA1 PHE 112 H 0.11 0.40 -0.21 -0.55 8.34 8.09 1d5nA1 PHE 112 HA -0.41 0.07 0.42 -0.75 4.62 3.95 1d5nA1 PHE 112 HB2 -0.85 0.02 0.05 -0.04 3.15 2.33 1d5nA1 PHE 112 HB3 -0.29 0.09 0.18 -0.04 3.06 3.00 1d5nA1 PHE 112 HD2 -0.84 0.04 -0.03 -0.04 7.28 6.40 1d5nA1 PHE 112 HE2 0.11 0.01 -0.11 -0.04 7.38 7.35 1d5nA1 PHE 112 HZ 0.18 0.01 -0.13 -0.04 7.32 7.34 1d5nA1 LYS 113 H -0.23 0.55 -0.08 -0.55 8.42 8.10 1d5nA1 LYS 113 HA -0.53 0.02 0.35 -0.75 4.32 3.41 1d5nA1 LYS 113 HB2 -0.32 0.07 0.13 -0.04 1.87 1.71 1d5nA1 LYS 113 HB3 -0.47 -0.01 -0.02 -0.04 1.79 1.26 1d5nA1 LYS 113 HG2 -1.90 -0.01 0.01 -0.04 1.46 -0.48 1d5nA1 LYS 113 HG3 -0.46 0.15 0.04 -0.04 1.46 1.14 1d5nA1 LYS 113 HD2 -0.61 -0.03 -0.07 -0.04 1.69 0.94 1d5nA1 LYS 113 HD3 -0.44 -0.06 -0.07 -0.04 1.68 1.07 1d5nA1 LYS 113 HE2 -0.85 0.01 -0.02 -0.04 2.99 2.09 1d5nA1 LYS 113 HE3 -2.41 0.02 -0.00 -0.04 2.99 0.55 1d5nA1 ALA 114 H -0.08 0.49 -0.25 -0.55 8.40 8.02 1d5nA1 ALA 114 HA 0.05 0.01 0.42 -0.75 4.34 4.06 1d5nA1 ALA 114 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 1d5nA1 GLU 115 H -0.01 0.51 -0.16 -0.55 8.60 8.39 1d5nA1 GLU 115 HA 0.06 0.02 0.46 -0.75 4.29 4.07 1d5nA1 GLU 115 HB2 0.16 0.09 0.15 -0.04 2.09 2.45 1d5nA1 GLU 115 HB3 0.11 0.07 0.13 -0.04 1.99 2.25 1d5nA1 GLU 115 HG2 0.17 -0.04 -0.08 -0.04 2.34 2.35 1d5nA1 GLU 115 HG3 0.13 -0.03 0.07 -0.04 2.34 2.48 1d5nA1 PHE 116 H -0.03 0.66 -0.09 -0.55 8.34 8.32 1d5nA1 PHE 116 HA -0.00 0.01 0.40 -0.75 4.62 4.28 1d5nA1 PHE 116 HB2 -0.43 0.03 0.03 -0.04 3.15 2.74 1d5nA1 PHE 116 HB3 0.04 0.07 0.06 -0.04 3.06 3.20 1d5nA1 PHE 116 HD2 -0.03 0.04 -0.23 -0.04 7.28 7.02 1d5nA1 PHE 116 HE2 -0.18 -0.02 -0.32 -0.04 7.38 6.81 1d5nA1 PHE 116 HZ -0.24 0.01 -0.20 -0.04 7.32 6.85 1d5nA1 GLU 117 H 0.21 0.68 -0.16 -0.55 8.60 8.77 1d5nA1 GLU 117 HA 0.01 -0.01 0.36 -0.75 4.29 3.90 1d5nA1 GLU 117 HB2 0.12 0.12 0.17 -0.04 2.09 2.46 1d5nA1 GLU 117 HB3 0.07 -0.07 -0.02 -0.04 1.99 1.93 1d5nA1 GLU 117 HG2 0.24 -0.06 -0.06 -0.04 2.34 2.42 1d5nA1 GLU 117 HG3 0.59 0.07 0.03 -0.04 2.34 2.99 1d5nA1 LYS 118 H 0.01 0.51 -0.26 -0.55 8.42 8.13 1d5nA1 LYS 118 HA -0.02 0.00 0.41 -0.75 4.32 3.96 1d5nA1 LYS 118 HB2 0.02 0.19 0.17 -0.04 1.87 2.21 1d5nA1 LYS 118 HB3 0.01 0.05 0.07 -0.04 1.79 1.87 1d5nA1 LYS 118 HG2 -0.00 -0.04 0.01 -0.04 1.46 1.39 1d5nA1 LYS 118 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 1d5nA1 LYS 118 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1d5nA1 LYS 118 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 1d5nA1 LYS 118 HE2 0.01 0.01 -0.10 -0.04 2.99 2.87 1d5nA1 LYS 118 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.89 1d5nA1 ALA 119 H -0.07 0.59 -0.08 -0.55 8.40 8.29 1d5nA1 ALA 119 HA -0.06 0.01 0.33 -0.75 4.34 3.87 1d5nA1 ALA 119 HB3 -0.12 0.01 -0.02 -0.04 1.41 1.24 1d5nA1 ALA 120 H -0.33 0.60 -0.25 -0.55 8.40 7.87 1d5nA1 ALA 120 HA -0.32 -0.00 0.31 -0.75 4.34 3.57 1d5nA1 ALA 120 HB3 -0.45 -0.00 0.02 -0.04 1.41 0.94 1d5nA1 ALA 121 H -0.14 0.46 -0.26 -0.55 8.40 7.93 1d5nA1 ALA 121 HA -0.12 0.03 0.48 -0.75 4.34 3.97 1d5nA1 ALA 121 HB3 -0.06 -0.02 0.08 -0.04 1.41 1.36 1d5nA1 SER 122 H -0.07 0.57 -0.17 -0.55 8.46 8.25 1d5nA1 SER 122 HA 0.01 0.03 0.40 -0.75 4.49 4.18 1d5nA1 SER 122 HB2 -0.00 0.00 0.07 -0.04 3.95 3.98 1d5nA1 SER 122 HB3 -0.01 0.00 0.05 -0.04 3.93 3.92 1d5nA1 ARG 123 H -0.07 0.30 -0.53 -0.55 8.46 7.61 1d5nA1 ARG 123 HA 0.00 -0.05 0.39 -0.75 4.34 3.93 1d5nA1 ARG 123 HB2 -0.07 -0.01 -0.04 -0.04 1.90 1.74 1d5nA1 ARG 123 HB3 -0.12 0.13 -0.00 -0.04 1.80 1.77 1d5nA1 ARG 123 HG2 -0.08 -0.11 -0.25 -0.04 1.67 1.18 1d5nA1 ARG 123 HG3 -0.13 0.02 -0.52 -0.04 1.67 1.00 1d5nA1 ARG 123 HD2 -0.04 0.03 -0.32 -0.04 3.22 2.85 1d5nA1 ARG 123 HD3 -0.02 0.08 -0.37 -0.04 3.22 2.88 1d5nA1 PHE 124 H 0.13 0.11 0.18 -0.55 8.34 8.21 1d5nA1 PHE 124 HA -0.08 0.10 0.57 -0.75 4.62 4.46 1d5nA1 PHE 124 HB2 -0.05 0.10 0.10 -0.04 3.15 3.26 1d5nA1 PHE 124 HB3 -0.06 -0.06 0.12 -0.04 3.06 3.03 1d5nA1 PHE 124 HD2 -0.05 0.03 -0.07 -0.04 7.28 7.15 1d5nA1 PHE 124 HE2 -0.04 -0.02 -0.01 -0.04 7.38 7.27 1d5nA1 PHE 124 HZ -0.04 -0.03 0.00 -0.04 7.32 7.21 1d5nA1 GLY 125 H -0.66 0.13 0.19 -0.55 8.43 7.55 1d5nA1 GLY 125 HA2 -0.48 -0.05 0.35 -0.51 4.01 3.32 1d5nA1 GLY 125 HA3 -0.30 0.09 0.75 -0.51 4.01 4.04 1d5nA1 SER 126 H -0.45 0.07 0.20 -0.55 8.46 7.73 1d5nA1 SER 126 HA -0.72 0.17 0.69 -0.75 4.49 3.88 1d5nA1 SER 126 HB2 -1.12 -0.04 0.16 -0.04 3.95 2.92 1d5nA1 SER 126 HB3 -3.11 0.00 0.11 -0.04 3.93 0.90 1d5nA1 GLY 127 H -0.44 0.14 0.08 -0.55 8.43 7.66 1d5nA1 GLY 127 HA2 0.23 0.11 0.27 -0.51 4.01 4.10 1d5nA1 GLY 127 HA3 -0.02 0.28 0.53 -0.51 4.01 4.29 1d5nA1 TRP 128 H 0.21 0.56 0.28 -0.55 7.97 8.47 1d5nA1 TRP 128 HA -0.40 0.16 1.05 -0.75 4.62 4.69 1d5nA1 TRP 128 HB2 -0.20 0.02 -0.06 -0.04 3.23 2.95 1d5nA1 TRP 128 HB3 -1.52 0.01 -0.12 -0.04 3.23 1.55 1d5nA1 TRP 128 HD1 0.14 0.18 -0.30 -0.04 7.22 7.20 1d5nA1 TRP 128 HE1 -0.16 -0.02 -0.08 -0.04 10.20 9.89 1d5nA1 TRP 128 HE3 -1.13 0.00 -0.36 -0.04 7.59 6.06 1d5nA1 TRP 128 HZ2 -1.25 -0.02 -0.11 -0.04 7.44 6.02 1d5nA1 TRP 128 HZ3 -0.86 0.04 -0.24 -0.04 7.13 6.03 1d5nA1 TRP 128 HH2 -1.22 -0.00 -0.18 -0.04 7.19 5.74 1d5nA1 ALA 129 H -0.46 0.53 0.34 -0.55 8.40 8.27 1d5nA1 ALA 129 HA -0.22 0.21 0.93 -0.75 4.34 4.51 1d5nA1 ALA 129 HB3 -0.67 -0.00 0.03 -0.04 1.41 0.74 1d5nA1 TRP 130 H 0.22 0.90 0.39 -0.55 7.97 8.94 1d5nA1 TRP 130 HA 0.29 0.22 1.23 -0.75 4.62 5.61 1d5nA1 TRP 130 HB2 0.11 -0.04 -0.14 -0.04 3.23 3.13 1d5nA1 TRP 130 HB3 0.10 0.03 -0.12 -0.04 3.23 3.21 1d5nA1 TRP 130 HD1 0.06 0.05 -0.41 -0.04 7.22 6.88 1d5nA1 TRP 130 HE1 0.04 0.06 -0.21 -0.04 10.20 10.05 1d5nA1 TRP 130 HE3 0.00 0.15 -0.14 -0.04 7.59 7.56 1d5nA1 TRP 130 HZ2 -0.66 0.18 -0.11 -0.04 7.44 6.81 1d5nA1 TRP 130 HZ3 -0.25 0.02 -0.19 -0.04 7.13 6.67 1d5nA1 TRP 130 HH2 -0.87 -0.01 -0.11 -0.04 7.19 6.17 1d5nA1 LEU 131 H 0.52 0.57 0.28 -0.55 8.37 9.20 1d5nA1 LEU 131 HA 0.50 0.22 0.86 -0.75 4.35 5.17 1d5nA1 LEU 131 HB2 0.48 0.00 -0.01 -0.04 1.64 2.07 1d5nA1 LEU 131 HB3 0.33 -0.08 0.18 -0.04 1.64 2.02 1d5nA1 LEU 131 HG 0.24 -0.01 -0.20 -0.04 1.64 1.63 1d5nA1 LEU 131 HD13 0.37 0.04 -0.06 -0.04 0.93 1.24 1d5nA1 LEU 131 HD23 0.12 -0.01 -0.11 -0.04 0.89 0.85 1d5nA1 VAL 132 H 0.29 0.78 0.28 -0.55 8.24 9.05 1d5nA1 VAL 132 HA 0.12 0.18 1.06 -0.75 4.13 4.74 1d5nA1 VAL 132 HB 0.04 -0.05 -0.32 -0.04 2.12 1.75 1d5nA1 VAL 132 HG13 0.02 -0.02 -0.43 -0.04 0.97 0.50 1d5nA1 VAL 132 HG23 0.13 0.06 -0.22 -0.04 0.95 0.87 1d5nA1 LEU 133 H 0.16 0.63 0.20 -0.55 8.37 8.81 1d5nA1 LEU 133 HA 0.19 0.24 0.81 -0.75 4.35 4.84 1d5nA1 LEU 133 HB2 0.33 -0.00 -0.07 -0.04 1.64 1.86 1d5nA1 LEU 133 HB3 0.33 0.04 0.15 -0.04 1.64 2.12 1d5nA1 LEU 133 HG 0.12 -0.10 -0.21 -0.04 1.64 1.41 1d5nA1 LEU 133 HD13 0.22 0.02 -0.25 -0.04 0.93 0.88 1d5nA1 LEU 133 HD23 0.08 0.01 -0.03 -0.04 0.89 0.91 1d5nA1 LYS 134 H 0.10 0.89 0.24 -0.55 8.42 9.09 1d5nA1 LYS 134 HA 0.06 0.05 0.76 -0.75 4.32 4.43 1d5nA1 LYS 134 HB2 0.06 0.00 -0.29 -0.04 1.87 1.60 1d5nA1 LYS 134 HB3 0.06 0.00 -0.05 -0.04 1.79 1.75 1d5nA1 LYS 134 HG2 0.03 0.00 -0.17 -0.04 1.46 1.28 1d5nA1 LYS 134 HG3 0.03 0.00 0.02 -0.04 1.46 1.47 1d5nA1 LYS 134 HD2 0.02 -0.12 -0.33 -0.04 1.69 1.21 1d5nA1 LYS 134 HD3 0.03 0.19 -0.30 -0.04 1.68 1.56 1d5nA1 LYS 134 HE2 0.03 0.03 -0.12 -0.04 2.99 2.89 1d5nA1 LYS 134 HE3 0.02 0.02 -0.13 -0.04 2.99 2.86 1d5nA1 GLY 135 H 0.03 0.17 0.13 -0.55 8.43 8.21 1d5nA1 GLY 135 HA2 0.01 0.04 0.33 -0.51 4.01 3.88 1d5nA1 GLY 135 HA3 0.02 0.11 0.41 -0.51 4.01 4.04 1d5nA1 ASP 136 H 0.03 0.02 -0.31 -0.55 8.40 7.60 1d5nA1 ASP 136 HA 0.04 0.01 0.19 -0.75 4.63 4.11 1d5nA1 ASP 136 HB2 0.01 0.26 -0.09 -0.04 2.71 2.85 1d5nA1 ASP 136 HB3 0.02 -0.01 0.20 -0.04 2.70 2.87 1d5nA1 LYS 137 H 0.06 0.32 -0.42 -0.55 8.42 7.83 1d5nA1 LYS 137 HA 0.06 0.12 0.84 -0.75 4.32 4.59 1d5nA1 LYS 137 HB2 0.02 0.06 -0.01 -0.04 1.87 1.89 1d5nA1 LYS 137 HB3 -0.02 0.03 0.06 -0.04 1.79 1.82 1d5nA1 LYS 137 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.36 1d5nA1 LYS 137 HG3 0.02 0.14 -0.47 -0.04 1.46 1.11 1d5nA1 LYS 137 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1d5nA1 LYS 137 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1d5nA1 LYS 137 HE2 -0.01 0.00 0.00 -0.04 2.99 2.94 1d5nA1 LYS 137 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1d5nA1 LEU 138 H 0.05 0.13 0.14 -0.55 8.37 8.14 1d5nA1 LEU 138 HA 0.19 0.32 0.82 -0.75 4.35 4.93 1d5nA1 LEU 138 HB2 0.17 -0.02 0.04 -0.04 1.64 1.79 1d5nA1 LEU 138 HB3 0.35 -0.01 -0.03 -0.04 1.64 1.91 1d5nA1 LEU 138 HG 0.16 -0.03 -0.10 -0.04 1.64 1.63 1d5nA1 LEU 138 HD13 -0.13 -0.01 -0.21 -0.04 0.93 0.54 1d5nA1 LEU 138 HD23 0.22 0.01 -0.16 -0.04 0.89 0.91 1d5nA1 ALA 139 H 0.28 0.54 0.37 -0.55 8.40 9.04 1d5nA1 ALA 139 HA 0.25 0.11 0.66 -0.75 4.34 4.60 1d5nA1 ALA 139 HB3 0.12 0.03 -0.12 -0.04 1.41 1.41 1d5nA1 VAL 140 H 0.41 0.19 0.17 -0.55 8.24 8.46 1d5nA1 VAL 140 HA 0.42 0.35 1.07 -0.75 4.13 5.22 1d5nA1 VAL 140 HB 0.35 -0.03 0.08 -0.04 2.12 2.48 1d5nA1 VAL 140 HG13 0.12 0.02 -0.19 -0.04 0.97 0.88 1d5nA1 VAL 140 HG23 0.51 -0.02 -0.09 -0.04 0.95 1.31 1d5nA1 VAL 141 H 0.29 0.60 0.36 -0.55 8.24 8.94 1d5nA1 VAL 141 HA 0.14 0.13 0.65 -0.75 4.13 4.30 1d5nA1 VAL 141 HB 0.14 0.05 -0.23 -0.04 2.12 2.04 1d5nA1 VAL 141 HG13 0.22 -0.01 -0.26 -0.04 0.97 0.87 1d5nA1 VAL 141 HG23 0.12 0.04 0.02 -0.04 0.95 1.09 1d5nA1 SER 142 H 0.13 0.24 0.18 -0.55 8.46 8.47 1d5nA1 SER 142 HA 0.24 0.20 1.01 -0.75 4.49 5.18 1d5nA1 SER 142 HB2 -0.00 0.18 0.13 -0.04 3.95 4.22 1d5nA1 SER 142 HB3 -0.01 -0.09 -0.14 -0.04 3.93 3.65 1d5nA1 THR 143 H 0.28 0.48 0.30 -0.55 8.28 8.80 1d5nA1 THR 143 HA 0.17 0.25 0.80 -0.75 4.39 4.86 1d5nA1 THR 143 HB 0.23 -0.03 -0.09 -0.04 4.32 4.39 1d5nA1 THR 143 HG23 0.18 -0.02 -0.45 -0.04 1.22 0.89 1d5nA1 ALA 144 H 0.13 0.19 0.14 -0.55 8.40 8.31 1d5nA1 ALA 144 HA 0.06 0.29 0.83 -0.75 4.34 4.76 1d5nA1 ALA 144 HB3 0.05 0.00 0.09 -0.04 1.41 1.51 1d5nA1 ASN 145 H -0.04 0.67 0.04 -0.55 8.53 8.66 1d5nA1 ASN 145 HA 0.18 -0.07 0.16 -0.75 4.76 4.27 1d5nA1 ASN 145 HB2 0.20 0.06 -0.09 -0.04 2.88 3.01 1d5nA1 ASN 145 HB3 0.37 -0.01 0.09 -0.04 2.79 3.21 1d5nA1 ASN 145 HD21 -0.00 0.03 -0.02 -0.04 7.03 6.99 1d5nA1 ASN 145 HD22 0.07 0.03 -0.11 -0.04 7.74 7.69 1d5nA1 GLN 146 H 0.33 0.09 0.12 -0.55 8.47 8.46 1d5nA1 GLN 146 HA 0.37 0.22 0.84 -0.75 4.36 5.04 1d5nA1 GLN 146 HB2 0.08 0.03 0.16 -0.04 2.15 2.37 1d5nA1 GLN 146 HB3 -0.07 -0.09 -0.08 -0.04 2.02 1.75 1d5nA1 GLN 146 HG2 0.19 -0.12 -0.11 -0.04 2.40 2.32 1d5nA1 GLN 146 HG3 -0.50 0.06 0.07 -0.04 2.39 1.98 1d5nA1 GLN 146 HE21 -0.58 -0.04 -0.07 -0.04 6.97 6.25 1d5nA1 GLN 146 HE22 -1.11 -0.05 -0.09 -0.04 7.69 6.39 1d5nA1 ASP 147 H 0.22 0.59 -0.13 -0.55 8.40 8.53 1d5nA1 ASP 147 HA 0.03 0.04 0.44 -0.75 4.63 4.38 1d5nA1 ASP 147 HB2 0.14 0.01 0.07 -0.04 2.71 2.89 1d5nA1 ASP 147 HB3 0.05 -0.03 -0.01 -0.04 2.70 2.68 1d5nA1 SER 148 H -0.07 0.17 0.17 -0.55 8.46 8.19 1d5nA1 SER 148 HA -0.30 0.27 0.76 -0.75 4.49 4.47 1d5nA1 SER 148 HB2 -0.28 0.13 -0.12 -0.04 3.95 3.64 1d5nA1 SER 148 HB3 -0.20 0.00 0.03 -0.04 3.93 3.72 1d5nA1 PRO 149 HA -0.19 0.14 0.05 -0.51 4.44 3.94 1d5nA1 PRO 149 HB2 -0.26 0.18 -0.44 -0.04 2.28 1.72 1d5nA1 PRO 149 HB3 -0.28 0.00 -0.31 -0.04 2.02 1.39 1d5nA1 PRO 149 HG2 -0.76 0.09 -0.12 -0.04 2.03 1.20 1d5nA1 PRO 149 HG3 -0.99 0.04 -0.22 -0.04 2.03 0.82 1d5nA1 PRO 149 HD2 -1.58 0.11 0.08 -0.04 3.68 2.26 1d5nA1 PRO 149 HD3 -1.31 0.18 -0.09 -0.04 3.65 2.38 1d5nA1 LEU 150 H -0.33 0.07 -0.47 -0.55 8.37 7.10 1d5nA1 LEU 150 HA -0.09 0.09 0.39 -0.75 4.35 3.98 1d5nA1 LEU 150 HB2 -0.17 -0.04 -0.07 -0.04 1.64 1.32 1d5nA1 LEU 150 HB3 -0.08 0.07 0.00 -0.04 1.64 1.59 1d5nA1 LEU 150 HG -0.26 -0.03 0.01 -0.04 1.64 1.32 1d5nA1 LEU 150 HD13 -0.11 0.01 -0.02 -0.04 0.93 0.77 1d5nA1 LEU 150 HD23 0.03 0.02 0.01 -0.04 0.89 0.91 1d5nA1 MET 151 H -0.13 0.48 -0.44 -0.55 8.47 7.83 1d5nA1 MET 151 HA -0.04 0.31 0.60 -0.75 4.52 4.63 1d5nA1 MET 151 HB2 -0.06 0.14 0.15 -0.04 2.15 2.34 1d5nA1 MET 151 HB3 -0.03 -0.12 0.15 -0.04 2.03 1.99 1d5nA1 MET 151 HG2 -0.04 0.19 0.14 -0.04 2.63 2.88 1d5nA1 MET 151 HG3 -0.08 -0.10 0.06 -0.04 2.56 2.39 1d5nA1 MET 151 HE3 -0.03 0.05 0.09 -0.04 2.10 2.16 1d5nA1 GLY 152 H -0.07 0.42 -0.35 -0.55 8.43 7.88 1d5nA1 GLY 152 HA2 -0.03 0.01 0.41 -0.51 4.01 3.89 1d5nA1 GLY 152 HA3 -0.02 0.10 0.69 -0.51 4.01 4.27 1d5nA1 GLU 153 H -0.01 0.10 0.10 -0.55 8.60 8.24 1d5nA1 GLU 153 HA -0.00 0.09 0.29 -0.75 4.29 3.90 1d5nA1 GLU 153 HB2 -0.00 0.00 -0.08 -0.04 2.09 1.97 1d5nA1 GLU 153 HB3 0.00 -0.03 0.01 -0.04 1.99 1.94 1d5nA1 GLU 153 HG2 0.01 0.02 -0.24 -0.04 2.34 2.09 1d5nA1 GLU 153 HG3 0.01 0.01 -0.30 -0.04 2.34 2.02 1d5nA1 ALA 154 H -0.00 0.09 -0.07 -0.55 8.40 7.87 1d5nA1 ALA 154 HA 0.01 0.08 0.34 -0.75 4.34 4.01 1d5nA1 ALA 154 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 1d5nA1 ILE 155 H -0.00 0.12 -0.36 -0.55 8.25 7.45 1d5nA1 ILE 155 HA 0.01 0.14 0.64 -0.75 4.18 4.21 1d5nA1 ILE 155 HB -0.01 0.13 0.03 -0.04 1.89 2.00 1d5nA1 ILE 155 HG12 0.00 -0.01 -0.05 -0.04 1.49 1.39 1d5nA1 ILE 155 HG13 0.00 -0.10 -0.09 -0.04 1.21 0.98 1d5nA1 ILE 155 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.71 1d5nA1 ILE 155 HD13 -0.00 0.04 0.00 -0.04 0.88 0.88 1d5nA1 SER 156 H -0.01 0.49 -0.01 -0.55 8.46 8.39 1d5nA1 SER 156 HA 0.03 0.11 0.62 -0.75 4.49 4.49 1d5nA1 SER 156 HB2 0.00 -0.11 -0.18 -0.04 3.95 3.62 1d5nA1 SER 156 HB3 -0.03 0.01 0.00 -0.04 3.93 3.87 1d5nA1 GLY 157 H 0.01 0.49 -0.10 -0.55 8.43 8.29 1d5nA1 GLY 157 HA2 0.02 0.07 0.31 -0.51 4.01 3.90 1d5nA1 GLY 157 HA3 0.03 0.08 0.57 -0.51 4.01 4.19 1d5nA1 ALA 158 H -0.00 0.13 -0.40 -0.55 8.40 7.58 1d5nA1 ALA 158 HA 0.01 0.15 0.63 -0.75 4.34 4.38 1d5nA1 ALA 158 HB3 0.00 0.03 -0.21 -0.04 1.41 1.18 1d5nA1 SER 159 H -0.01 0.32 0.10 -0.55 8.46 8.33 1d5nA1 SER 159 HA -0.06 0.38 0.65 -0.75 4.49 4.71 1d5nA1 SER 159 HB2 -0.01 -0.01 0.11 -0.04 3.95 4.00 1d5nA1 SER 159 HB3 -0.01 -0.09 -0.18 -0.04 3.93 3.61 1d5nA1 GLY 160 H -0.02 0.16 0.06 -0.55 8.43 8.09 1d5nA1 GLY 160 HA2 0.04 0.02 0.34 -0.51 4.01 3.90 1d5nA1 GLY 160 HA3 0.03 0.20 0.73 -0.51 4.01 4.45 1d5nA1 PHE 161 H 0.18 0.63 0.25 -0.55 8.34 8.85 1d5nA1 PHE 161 HA -0.07 0.16 0.68 -0.75 4.62 4.63 1d5nA1 PHE 161 HB2 -0.02 -0.00 0.05 -0.04 3.15 3.14 1d5nA1 PHE 161 HB3 0.01 -0.01 0.17 -0.04 3.06 3.19 1d5nA1 PHE 161 HD2 0.00 -0.07 -0.13 -0.04 7.28 7.05 1d5nA1 PHE 161 HE2 0.02 0.06 -0.12 -0.04 7.38 7.30 1d5nA1 PHE 161 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.25 1d5nA1 PRO 162 HA -0.11 0.07 0.51 -0.51 4.44 4.41 1d5nA1 PRO 162 HB2 -0.25 0.03 -0.07 -0.04 2.28 1.95 1d5nA1 PRO 162 HB3 -0.21 0.03 -0.05 -0.04 2.02 1.75 1d5nA1 PRO 162 HG2 -0.52 0.01 -0.01 -0.04 2.03 1.46 1d5nA1 PRO 162 HG3 -0.72 -0.00 -0.06 -0.04 2.03 1.21 1d5nA1 PRO 162 HD2 -0.38 0.10 0.15 -0.04 3.68 3.50 1d5nA1 PRO 162 HD3 -0.22 0.32 0.27 -0.04 3.65 3.98 1d5nA1 ILE 163 H 0.08 0.72 0.47 -0.55 8.25 8.97 1d5nA1 ILE 163 HA -0.05 0.12 0.67 -0.75 4.18 4.17 1d5nA1 ILE 163 HB 0.19 0.03 0.05 -0.04 1.89 2.11 1d5nA1 ILE 163 HG12 0.18 0.03 -0.16 -0.04 1.49 1.50 1d5nA1 ILE 163 HG13 0.29 -0.07 -0.17 -0.04 1.21 1.22 1d5nA1 ILE 163 HG23 0.20 -0.00 -0.10 -0.04 0.93 0.99 1d5nA1 ILE 163 HD13 0.31 0.02 -0.24 -0.04 0.88 0.93 1d5nA1 MET 164 H 0.22 0.35 0.31 -0.55 8.47 8.81 1d5nA1 MET 164 HA 0.14 0.15 0.46 -0.75 4.52 4.52 1d5nA1 MET 164 HB2 0.00 0.12 0.06 -0.04 2.15 2.29 1d5nA1 MET 164 HB3 0.11 -0.12 -0.22 -0.04 2.03 1.76 1d5nA1 MET 164 HG2 0.19 0.02 0.05 -0.04 2.63 2.86 1d5nA1 MET 164 HG3 -0.20 -0.01 -0.07 -0.04 2.56 2.23 1d5nA1 MET 164 HE3 0.03 -0.01 -0.14 -0.04 2.10 1.94 1d5nA1 GLY 165 H 0.24 0.33 0.18 -0.55 8.43 8.63 1d5nA1 GLY 165 HA2 0.16 0.21 0.79 -0.51 4.01 4.66 1d5nA1 GLY 165 HA3 -0.13 0.01 0.29 -0.51 4.01 3.67 1d5nA1 LEU 166 H -0.26 0.67 0.33 -0.55 8.37 8.56 1d5nA1 LEU 166 HA -0.34 0.16 0.94 -0.75 4.35 4.35 1d5nA1 LEU 166 HB2 -1.23 0.01 -0.09 -0.04 1.64 0.29 1d5nA1 LEU 166 HB3 -0.45 -0.03 0.10 -0.04 1.64 1.22 1d5nA1 LEU 166 HG -0.50 0.05 -0.46 -0.04 1.64 0.69 1d5nA1 LEU 166 HD13 -0.84 -0.03 0.01 -0.04 0.93 0.03 1d5nA1 LEU 166 HD23 -0.67 -0.01 -0.10 -0.04 0.89 0.07 1d5nA1 ASP 167 H -1.16 0.18 0.11 -0.55 8.40 6.98 1d5nA1 ASP 167 HA -2.36 0.12 0.65 -0.75 4.63 2.28 1d5nA1 ASP 167 HB2 -2.60 0.04 0.08 -0.04 2.71 0.20 1d5nA1 ASP 167 HB3 -1.02 0.01 0.18 -0.04 2.70 1.83 1d5nA1 VAL 168 H -0.70 0.65 0.40 -0.55 8.24 8.05 1d5nA1 VAL 168 HA -0.10 0.22 1.00 -0.75 4.13 4.50 1d5nA1 VAL 168 HB -0.14 0.03 0.15 -0.04 2.12 2.11 1d5nA1 VAL 168 HG13 -0.27 0.02 -0.19 -0.04 0.97 0.49 1d5nA1 VAL 168 HG23 -0.27 0.00 -0.22 -0.04 0.95 0.43 1d5nA1 TRP 169 H -0.25 0.06 -0.05 -0.55 7.97 7.17 1d5nA1 TRP 169 HA -0.40 0.08 0.62 -0.75 4.62 4.17 1d5nA1 TRP 169 HB2 -1.04 0.01 0.08 -0.04 3.23 2.24 1d5nA1 TRP 169 HB3 -0.99 -0.14 0.05 -0.04 3.23 2.11 1d5nA1 TRP 169 HD1 -0.62 0.16 0.13 -0.04 7.22 6.85 1d5nA1 TRP 169 HE1 0.12 0.58 -0.11 -0.04 10.20 10.75 1d5nA1 TRP 169 HE3 0.01 -0.09 0.02 -0.04 7.59 7.49 1d5nA1 TRP 169 HZ2 0.14 -0.09 -0.19 -0.04 7.44 7.26 1d5nA1 TRP 169 HZ3 0.17 0.01 -0.01 -0.04 7.13 7.27 1d5nA1 TRP 169 HH2 0.18 0.02 -0.03 -0.04 7.19 7.32 1d5nA1 GLU 170 H -0.35 0.17 0.16 -0.55 8.60 8.03 1d5nA1 GLU 170 HA -1.19 0.19 0.34 -0.75 4.29 2.87 1d5nA1 GLU 170 HB2 -0.34 -0.02 0.13 -0.04 2.09 1.81 1d5nA1 GLU 170 HB3 -0.44 -0.03 0.01 -0.04 1.99 1.49 1d5nA1 GLU 170 HG2 -0.24 0.05 0.02 -0.04 2.34 2.12 1d5nA1 GLU 170 HG3 -0.26 0.11 0.05 -0.04 2.34 2.20 1d5nA1 HIS 171 H -0.40 0.10 -0.27 -0.55 8.41 7.30 1d5nA1 HIS 171 HA -0.20 0.04 0.36 -0.75 4.63 4.08 1d5nA1 HIS 171 HB2 -0.42 0.02 0.05 -0.04 3.26 2.87 1d5nA1 HIS 171 HB3 -0.19 0.01 0.06 -0.04 3.20 3.04 1d5nA1 HIS 171 HD2 -1.04 0.06 -0.45 -0.04 6.97 5.49 1d5nA1 HIS 171 HE1 -0.81 0.05 -0.03 -0.04 7.75 6.93 1d5nA1 ALA 172 H -0.59 0.41 -0.53 -0.55 8.40 7.14 1d5nA1 ALA 172 HA -0.32 0.06 0.45 -0.75 4.34 3.77 1d5nA1 ALA 172 HB3 -0.28 0.05 0.01 -0.04 1.41 1.15 1d5nA1 TYR 173 H -0.63 0.28 -0.24 -0.55 8.29 7.15 1d5nA1 TYR 173 HA -0.22 0.12 0.82 -0.75 4.56 4.54 1d5nA1 TYR 173 HB2 -0.55 -0.07 0.06 -0.04 3.06 2.47 1d5nA1 TYR 173 HB3 -2.16 0.11 -0.23 -0.04 2.98 0.65 1d5nA1 TYR 173 HD2 -0.48 -0.00 -0.31 -0.04 7.15 6.31 1d5nA1 TYR 173 HE2 -0.15 0.17 -0.19 -0.04 6.85 6.64 1d5nA1 TYR 174 H -0.27 0.52 0.16 -0.55 8.29 8.15 1d5nA1 TYR 174 HA -0.04 0.13 0.43 -0.75 4.56 4.33 1d5nA1 TYR 174 HB2 -0.34 0.25 0.11 -0.04 3.06 3.04 1d5nA1 TYR 174 HB3 -0.13 -0.02 -0.03 -0.04 2.98 2.76 1d5nA1 TYR 174 HD2 -0.17 0.06 -0.10 -0.04 7.15 6.90 1d5nA1 TYR 174 HE2 -0.03 0.04 -0.15 -0.04 6.85 6.68 1d5nA1 LEU 175 H 0.02 0.13 -0.14 -0.55 8.37 7.83 1d5nA1 LEU 175 HA 0.01 0.10 0.35 -0.75 4.35 4.05 1d5nA1 LEU 175 HB2 0.01 -0.06 0.03 -0.04 1.64 1.59 1d5nA1 LEU 175 HB3 -0.00 0.02 -0.03 -0.04 1.64 1.58 1d5nA1 LEU 175 HG 0.04 0.02 0.02 -0.04 1.64 1.68 1d5nA1 LEU 175 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.83 1d5nA1 LEU 175 HD23 0.04 0.01 -0.02 -0.04 0.89 0.88 1d5nA1 LYS 176 H -0.03 0.06 -0.27 -0.55 8.42 7.62 1d5nA1 LYS 176 HA -0.19 0.21 0.85 -0.75 4.32 4.43 1d5nA1 LYS 176 HB2 -0.18 -0.12 0.02 -0.04 1.87 1.55 1d5nA1 LYS 176 HB3 -0.30 0.01 0.10 -0.04 1.79 1.55 1d5nA1 LYS 176 HG2 -1.60 0.07 -0.28 -0.04 1.46 -0.40 1d5nA1 LYS 176 HG3 -0.45 -0.00 0.05 -0.04 1.46 1.02 1d5nA1 LYS 176 HD2 -0.15 -0.17 -0.03 -0.04 1.69 1.31 1d5nA1 LYS 176 HD3 -0.31 0.07 0.03 -0.04 1.68 1.43 1d5nA1 LYS 176 HE2 -0.42 -0.01 -0.01 -0.04 2.99 2.51 1d5nA1 LYS 176 HE3 -0.18 -0.07 -0.00 -0.04 2.99 2.70 1d5nA1 PHE 177 H 0.11 0.55 0.12 -0.55 8.34 8.57 1d5nA1 PHE 177 HA -0.04 0.22 0.96 -0.75 4.62 5.00 1d5nA1 PHE 177 HB2 0.04 0.11 -0.10 -0.04 3.15 3.16 1d5nA1 PHE 177 HB3 -0.02 -0.01 0.02 -0.04 3.06 3.01 1d5nA1 PHE 177 HD2 0.01 0.05 0.05 -0.04 7.28 7.36 1d5nA1 PHE 177 HE2 0.12 -0.00 -0.02 -0.04 7.38 7.44 1d5nA1 PHE 177 HZ 0.27 0.22 0.06 -0.04 7.32 7.82 1d5nA1 GLN 178 H -0.25 0.31 0.02 -0.55 8.47 8.00 1d5nA1 GLN 178 HA -1.81 0.05 0.37 -0.75 4.36 2.21 1d5nA1 GLN 178 HB2 -0.19 0.13 -0.15 -0.04 2.15 1.90 1d5nA1 GLN 178 HB3 -0.35 -0.18 0.25 -0.04 2.02 1.70 1d5nA1 GLN 178 HG2 -0.18 -0.04 -0.00 -0.04 2.40 2.14 1d5nA1 GLN 178 HG3 -0.49 0.09 0.04 -0.04 2.39 2.00 1d5nA1 GLN 178 HE21 -0.13 0.08 -0.20 -0.04 6.97 6.67 1d5nA1 GLN 178 HE22 -0.19 0.23 -0.13 -0.04 7.69 7.56 1d5nA1 ASN 179 H -0.12 0.12 0.21 -0.55 8.53 8.20 1d5nA1 ASN 179 HA 0.23 0.09 0.44 -0.75 4.76 4.77 1d5nA1 ASN 179 HB2 0.08 0.02 0.16 -0.04 2.88 3.10 1d5nA1 ASN 179 HB3 0.12 -0.02 0.14 -0.04 2.79 2.99 1d5nA1 ASN 179 HD21 0.02 0.00 -0.05 -0.04 7.03 6.96 1d5nA1 ASN 179 HD22 0.03 0.00 -0.05 -0.04 7.74 7.68 1d5nA1 ARG 180 H 0.03 0.59 -0.29 -0.55 8.46 8.23 1d5nA1 ARG 180 HA -0.01 0.09 0.53 -0.75 4.34 4.20 1d5nA1 ARG 180 HB2 0.13 0.10 0.24 -0.04 1.90 2.33 1d5nA1 ARG 180 HB3 0.05 -0.12 0.17 -0.04 1.80 1.87 1d5nA1 ARG 180 HG2 0.02 -0.03 0.01 -0.04 1.67 1.64 1d5nA1 ARG 180 HG3 0.02 0.03 0.11 -0.04 1.67 1.78 1d5nA1 ARG 180 HD2 0.05 -0.04 0.05 -0.04 3.22 3.24 1d5nA1 ARG 180 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 1d5nA1 ARG 181 H -0.13 0.59 0.01 -0.55 8.46 8.38 1d5nA1 ARG 181 HA -0.80 0.00 0.29 -0.75 4.34 3.07 1d5nA1 ARG 181 HB2 -0.38 0.06 0.08 -0.04 1.90 1.62 1d5nA1 ARG 181 HB3 -0.24 0.06 0.07 -0.04 1.80 1.65 1d5nA1 ARG 181 HG2 -0.43 -0.14 -0.07 -0.04 1.67 0.99 1d5nA1 ARG 181 HG3 -1.20 -0.02 -0.02 -0.04 1.67 0.39 1d5nA1 ARG 181 HD2 -0.19 0.01 -0.04 -0.04 3.22 2.96 1d5nA1 ARG 181 HD3 -0.22 0.04 -0.07 -0.04 3.22 2.93 1d5nA1 PRO 182 HA -0.12 0.10 0.44 -0.51 4.44 4.34 1d5nA1 PRO 182 HB2 -0.03 0.01 -0.04 -0.04 2.28 2.18 1d5nA1 PRO 182 HB3 -0.03 0.06 0.05 -0.04 2.02 2.05 1d5nA1 PRO 182 HG2 -0.03 0.05 0.04 -0.04 2.03 2.04 1d5nA1 PRO 182 HG3 -0.06 0.10 0.05 -0.04 2.03 2.08 1d5nA1 PRO 182 HD2 -0.07 0.01 -0.09 -0.04 3.68 3.49 1d5nA1 PRO 182 HD3 -0.11 0.16 0.16 -0.04 3.65 3.83 1d5nA1 ASP 183 H -0.07 0.29 -0.35 -0.55 8.40 7.73 1d5nA1 ASP 183 HA 0.02 0.04 0.45 -0.75 4.63 4.39 1d5nA1 ASP 183 HB2 0.12 0.28 0.17 -0.04 2.71 3.23 1d5nA1 ASP 183 HB3 0.27 -0.00 -0.00 -0.04 2.70 2.92 1d5nA1 TYR 184 H -0.38 0.34 -0.13 -0.55 8.29 7.57 1d5nA1 TYR 184 HA -1.22 0.03 0.42 -0.75 4.56 3.04 1d5nA1 TYR 184 HB2 -1.49 -0.04 0.07 -0.04 3.06 1.56 1d5nA1 TYR 184 HB3 -0.84 0.18 0.18 -0.04 2.98 2.46 1d5nA1 TYR 184 HD2 -0.65 0.01 -0.03 -0.04 7.15 6.44 1d5nA1 TYR 184 HE2 -0.77 0.08 -0.03 -0.04 6.85 6.08 1d5nA1 ILE 185 H -0.29 0.58 -0.16 -0.55 8.25 7.83 1d5nA1 ILE 185 HA -0.51 0.02 0.33 -0.75 4.18 3.26 1d5nA1 ILE 185 HB -0.17 0.11 0.12 -0.04 1.89 1.91 1d5nA1 ILE 185 HG12 -0.33 -0.04 -0.09 -0.04 1.49 1.00 1d5nA1 ILE 185 HG13 -0.28 0.12 -0.04 -0.04 1.21 0.98 1d5nA1 ILE 185 HG23 -0.20 -0.02 -0.11 -0.04 0.93 0.57 1d5nA1 ILE 185 HD13 -0.19 0.01 -0.23 -0.04 0.88 0.43 1d5nA1 LYS 186 H -0.10 0.43 -0.30 -0.55 8.42 7.90 1d5nA1 LYS 186 HA 0.15 0.00 0.43 -0.75 4.32 4.15 1d5nA1 LYS 186 HB2 0.06 0.00 0.19 -0.04 1.87 2.08 1d5nA1 LYS 186 HB3 0.14 0.00 0.02 -0.04 1.79 1.91 1d5nA1 LYS 186 HG2 0.16 0.00 0.02 -0.04 1.46 1.61 1d5nA1 LYS 186 HG3 0.05 0.00 0.08 -0.04 1.46 1.55 1d5nA1 LYS 186 HD2 0.07 -0.00 0.01 -0.04 1.69 1.73 1d5nA1 LYS 186 HD3 0.08 -0.05 -0.02 -0.04 1.68 1.66 1d5nA1 LYS 186 HE2 0.05 -0.04 -0.07 -0.04 2.99 2.88 1d5nA1 LYS 186 HE3 0.02 0.16 -0.24 -0.04 2.99 2.89 1d5nA1 GLU 187 H -0.02 0.49 -0.17 -0.55 8.60 8.35 1d5nA1 GLU 187 HA 0.11 0.01 0.43 -0.75 4.29 4.08 1d5nA1 GLU 187 HB2 0.20 0.14 0.17 -0.04 2.09 2.56 1d5nA1 GLU 187 HB3 0.41 -0.08 -0.03 -0.04 1.99 2.24 1d5nA1 GLU 187 HG2 0.28 0.05 0.06 -0.04 2.34 2.69 1d5nA1 GLU 187 HG3 0.60 0.04 0.06 -0.04 2.34 3.00 1d5nA1 PHE 188 H -0.09 0.44 -0.38 -0.55 8.34 7.75 1d5nA1 PHE 188 HA -0.31 -0.02 0.35 -0.75 4.62 3.88 1d5nA1 PHE 188 HB2 -0.41 0.02 0.08 -0.04 3.15 2.80 1d5nA1 PHE 188 HB3 -0.68 0.33 0.13 -0.04 3.06 2.80 1d5nA1 PHE 188 HD2 -0.58 0.02 -0.06 -0.04 7.28 6.62 1d5nA1 PHE 188 HE2 -0.41 0.03 -0.09 -0.04 7.38 6.87 1d5nA1 PHE 188 HZ -0.19 -0.00 -0.12 -0.04 7.32 6.97 1d5nA1 TRP 189 H -0.27 0.41 -0.34 -0.55 7.97 7.23 1d5nA1 TRP 189 HA -0.35 -0.02 0.37 -0.75 4.62 3.87 1d5nA1 TRP 189 HB2 -0.06 0.22 0.10 -0.04 3.23 3.45 1d5nA1 TRP 189 HB3 -0.04 -0.08 0.07 -0.04 3.23 3.14 1d5nA1 TRP 189 HD1 0.00 0.03 0.10 -0.04 7.22 7.30 1d5nA1 TRP 189 HE1 0.01 -0.02 -0.06 -0.04 10.20 10.10 1d5nA1 TRP 189 HE3 -0.05 0.01 0.00 -0.04 7.59 7.51 1d5nA1 TRP 189 HZ2 -0.06 0.10 0.04 -0.04 7.44 7.49 1d5nA1 TRP 189 HZ3 0.16 -0.03 -0.09 -0.04 7.13 7.14 1d5nA1 TRP 189 HH2 -0.73 -0.02 -0.10 -0.04 7.19 6.31 1d5nA1 ASN 190 H -0.17 0.49 -0.50 -0.55 8.53 7.80 1d5nA1 ASN 190 HA -0.18 0.07 0.64 -0.75 4.76 4.53 1d5nA1 ASN 190 HB2 -0.73 0.22 0.13 -0.04 2.88 2.46 1d5nA1 ASN 190 HB3 -1.22 -0.08 0.11 -0.04 2.79 1.56 1d5nA1 ASN 190 HD21 0.08 -0.05 -0.01 -0.04 7.03 7.00 1d5nA1 ASN 190 HD22 0.01 0.02 0.09 -0.04 7.74 7.81 1d5nA1 VAL 191 H -0.49 0.42 -0.11 -0.55 8.24 7.51 1d5nA1 VAL 191 HA -0.33 0.22 0.90 -0.75 4.13 4.17 1d5nA1 VAL 191 HB -0.46 -0.11 0.10 -0.04 2.12 1.60 1d5nA1 VAL 191 HG13 -0.31 -0.02 -0.12 -0.04 0.97 0.48 1d5nA1 VAL 191 HG23 -1.05 0.03 -0.03 -0.04 0.95 -0.14 1d5nA1 VAL 192 H -0.69 0.31 0.04 -0.55 8.24 7.35 1d5nA1 VAL 192 HA -0.63 0.17 0.62 -0.75 4.13 3.54 1d5nA1 VAL 192 HB -2.00 0.03 0.04 -0.04 2.12 0.15 1d5nA1 VAL 192 HG13 -0.77 -0.02 0.04 -0.04 0.97 0.18 1d5nA1 VAL 192 HG23 -1.03 -0.02 -0.17 -0.04 0.95 -0.30 1d5nA1 ASN 193 H -0.32 0.82 0.20 -0.55 8.53 8.69 1d5nA1 ASN 193 HA -0.18 0.09 0.45 -0.75 4.76 4.36 1d5nA1 ASN 193 HB2 -0.09 0.06 -0.63 -0.04 2.88 2.18 1d5nA1 ASN 193 HB3 -0.08 0.01 0.04 -0.04 2.79 2.72 1d5nA1 ASN 193 HD21 0.04 -0.08 0.02 -0.04 7.03 6.96 1d5nA1 ASN 193 HD22 0.05 0.45 0.02 -0.04 7.74 8.21 1d5nA1 TRP 194 H -0.08 0.34 0.14 -0.55 7.97 7.83 1d5nA1 TRP 194 HA -0.02 0.10 0.35 -0.75 4.62 4.29 1d5nA1 TRP 194 HB2 -0.04 -0.04 -0.18 -0.04 3.23 2.94 1d5nA1 TRP 194 HB3 -0.04 -0.05 -0.10 -0.04 3.23 3.00 1d5nA1 TRP 194 HD1 -0.06 0.04 -0.19 -0.04 7.22 6.97 1d5nA1 TRP 194 HE1 -0.03 0.10 0.01 -0.04 10.20 10.25 1d5nA1 TRP 194 HE3 -0.05 -0.07 -0.05 -0.04 7.59 7.38 1d5nA1 TRP 194 HZ2 0.21 0.03 -0.05 -0.04 7.44 7.58 1d5nA1 TRP 194 HZ3 -0.09 0.01 -0.13 -0.04 7.13 6.88 1d5nA1 TRP 194 HH2 0.17 0.01 -0.10 -0.04 7.19 7.22 1d5nA1 ASP 195 H 0.11 0.13 -0.25 -0.55 8.40 7.84 1d5nA1 ASP 195 HA 0.12 0.08 0.48 -0.75 4.63 4.55 1d5nA1 ASP 195 HB2 0.06 0.04 0.06 -0.04 2.71 2.83 1d5nA1 ASP 195 HB3 0.07 0.06 0.00 -0.04 2.70 2.78 1d5nA1 GLU 196 H 0.05 0.17 -0.16 -0.55 8.60 8.11 1d5nA1 GLU 196 HA 0.08 0.04 0.47 -0.75 4.29 4.13 1d5nA1 GLU 196 HB2 0.05 0.03 0.16 -0.04 2.09 2.29 1d5nA1 GLU 196 HB3 0.03 0.11 0.16 -0.04 1.99 2.25 1d5nA1 GLU 196 HG2 0.06 0.21 -0.10 -0.04 2.34 2.47 1d5nA1 GLU 196 HG3 0.07 -0.02 -0.12 -0.04 2.34 2.22 1d5nA1 ALA 197 H 0.08 0.43 -0.14 -0.55 8.40 8.22 1d5nA1 ALA 197 HA 0.13 0.31 0.47 -0.75 4.34 4.50 1d5nA1 ALA 197 HB3 0.21 -0.01 0.01 -0.04 1.41 1.57 1d5nA1 ALA 198 H 0.20 0.49 -0.32 -0.55 8.40 8.22 1d5nA1 ALA 198 HA 0.21 -0.05 0.45 -0.75 4.34 4.20 1d5nA1 ALA 198 HB3 0.13 0.02 0.16 -0.04 1.41 1.68 1d5nA1 ALA 199 H 0.14 0.49 -0.18 -0.55 8.40 8.30 1d5nA1 ALA 199 HA 0.11 -0.01 0.46 -0.75 4.34 4.14 1d5nA1 ALA 199 HB3 0.09 0.04 0.13 -0.04 1.41 1.63 1d5nA1 ARG 200 H 0.17 0.65 -0.10 -0.55 8.46 8.62 1d5nA1 ARG 200 HA 0.26 0.00 0.45 -0.75 4.34 4.30 1d5nA1 ARG 200 HB2 0.18 0.13 0.23 -0.04 1.90 2.40 1d5nA1 ARG 200 HB3 0.21 0.01 0.04 -0.04 1.80 2.02 1d5nA1 ARG 200 HG2 0.17 -0.09 0.03 -0.04 1.67 1.75 1d5nA1 ARG 200 HG3 0.12 0.15 0.10 -0.04 1.67 2.00 1d5nA1 ARG 200 HD2 0.04 -0.09 -0.07 -0.04 3.22 3.07 1d5nA1 ARG 200 HD3 0.04 0.29 0.02 -0.04 3.22 3.53 1d5nA1 PHE 201 H 0.34 0.52 -0.21 -0.55 8.34 8.44 1d5nA1 PHE 201 HA 0.19 0.02 0.36 -0.75 4.62 4.43 1d5nA1 PHE 201 HB2 0.13 0.05 0.09 -0.04 3.15 3.37 1d5nA1 PHE 201 HB3 0.09 0.06 0.14 -0.04 3.06 3.31 1d5nA1 PHE 201 HD2 0.08 -0.01 -0.12 -0.04 7.28 7.20 1d5nA1 PHE 201 HE2 0.04 -0.04 -0.17 -0.04 7.38 7.18 1d5nA1 PHE 201 HZ 0.03 0.02 -0.06 -0.04 7.32 7.26 1d5nA1 ALA 202 H 0.17 0.44 -0.29 -0.55 8.40 8.17 1d5nA1 ALA 202 HA -0.09 -0.02 0.44 -0.75 4.34 3.92 1d5nA1 ALA 202 HB3 0.06 0.01 0.12 -0.04 1.41 1.56 1d5nA1 ALA 203 H 0.05 0.53 -0.05 -0.55 8.40 8.38 1d5nA1 ALA 203 HA -0.05 0.02 0.45 -0.75 4.34 4.00 1d5nA1 ALA 203 HB3 0.01 0.00 0.11 -0.04 1.41 1.48 1d5nA1 LYS 204 H -0.04 0.55 -0.27 -0.55 8.42 8.11 1d5nA1 LYS 204 HA -0.15 0.03 0.25 -0.75 4.32 3.69 1d5nA1 LYS 204 HB2 -0.19 0.18 0.03 -0.04 1.87 1.84 1d5nA1 LYS 204 HB3 -0.19 -0.14 0.13 -0.04 1.79 1.55 1d5nA1 LYS 204 HG2 -0.29 0.35 -0.16 -0.04 1.46 1.33 1d5nA1 LYS 204 HG3 -0.19 0.11 -0.29 -0.04 1.46 1.05 1d5nA1 LYS 204 HD2 -0.16 -0.07 -0.03 -0.04 1.69 1.40 1d5nA1 LYS 204 HD3 -0.17 -0.11 -0.00 -0.04 1.68 1.35 1d5nA1 LYS 204 HE2 -0.24 -0.09 -0.01 -0.04 2.99 2.61 1d5nA1 LYS 204 HE3 -0.52 -0.07 -0.01 -0.04 2.99 2.35 1d5nA1 LYS 205 H -0.51 0.12 -0.62 -0.55 8.42 6.85 1d5nA1 LYS 205 HA -1.82 0.03 0.07 -0.75 4.32 1.84 1d5nA1 LYS 205 HB2 -0.63 0.25 0.56 -0.04 1.87 2.01 1d5nA1 LYS 205 HB3 -0.35 0.01 -0.19 -0.04 1.79 1.21 1d5nA1 LYS 205 HG2 -0.17 -0.02 0.01 -0.04 1.46 1.24 1d5nA1 LYS 205 HG3 -0.21 -0.04 0.03 -0.04 1.46 1.21 1d5nA1 LYS 205 HD2 -0.05 -0.02 0.01 -0.04 1.69 1.59 1d5nA1 LYS 205 HD3 -0.14 0.01 0.05 -0.04 1.68 1.56 1d5nA1 LYS 205 HE2 -0.05 -0.01 0.00 -0.04 2.99 2.89 1d5nA1 LYS 205 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96