============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. HIS 3 0.900 1.606 -11.350 -26.615 -99.200 -91.000 HIS 4 0.900 5.131 -17.556 -22.512 -99.200 -91.000 HIS 5 0.900 6.407 -9.169 -23.483 -99.200 -91.000 HIS 6 0.900 6.052 -14.461 -18.287 -99.200 -91.000 HIS 7 0.900 4.253 -5.904 -16.857 -99.200 -91.000 HIS 8 0.900 11.135 -9.026 -19.687 -99.200 -91.000 HIS 10 0.900 11.655 0.975 -18.478 -99.200 -91.000 TRP 19 1.040 1.522 -2.616 -7.132 -99.200 -91.000 TRP6 19 1.020 2.135 -0.454 -6.411 -99.200 -91.000 TYR 20 0.840 -2.137 4.824 -8.463 -99.200 -91.000 HIS 21 0.900 -7.294 -1.385 -7.965 -99.200 -91.000 PHE 39 1.000 -0.112 -5.523 -2.089 -99.200 -91.000 HIS 45 0.900 -13.228 10.763 -4.390 -99.200 -91.000 TYR 51 0.840 -0.615 8.749 -4.305 -99.200 -91.000 TYR 56 0.840 -9.830 -9.426 4.627 -99.200 -91.000 HIS 63 0.900 -8.475 1.179 5.512 -99.200 -91.000 PHE 64 1.000 -0.711 -0.467 7.402 -99.200 -91.000 TYR 68 0.840 7.032 14.162 -1.073 -99.200 -91.000 TYR 73 0.840 5.928 9.563 -2.547 -99.200 -91.000 PHE 75 1.000 3.402 2.477 3.318 -99.200 -91.000 PHE 80 1.000 12.912 2.007 -0.804 -99.200 -91.000 HIS 89 0.900 14.055 -2.950 -1.747 -99.200 -91.000 HIS 90 0.900 9.054 -1.836 2.171 -99.200 -91.000 TYR 91 0.840 4.524 -8.518 -4.710 -99.200 -91.000 TRP 115 1.040 -9.735 5.109 -17.777 -99.200 -91.000 TRP6 115 1.020 -8.202 5.418 -16.010 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kk6A17 MET 1 HA 0.02 -0.03 0.18 -0.75 4.52 3.94 2kk6A17 MET 1 HB2 0.02 -0.01 0.05 -0.04 2.15 2.16 2kk6A17 MET 1 HB3 0.03 -0.03 0.06 -0.04 2.03 2.04 2kk6A17 MET 1 HG2 0.01 -0.02 -0.03 -0.04 2.63 2.56 2kk6A17 MET 1 HG3 0.02 -0.01 -0.04 -0.04 2.56 2.49 2kk6A17 MET 1 HE3 0.05 -0.01 -0.05 -0.04 2.10 2.05 2kk6A17 GLY 2 H 0.04 0.13 0.09 -0.55 8.43 8.14 2kk6A17 GLY 2 HA2 0.05 0.00 0.30 -0.51 4.01 3.86 2kk6A17 GLY 2 HA3 0.06 0.10 0.61 -0.51 4.01 4.26 2kk6A17 HIS 3 H 0.11 0.22 0.12 -0.55 8.41 8.32 2kk6A17 HIS 3 HA 0.04 0.07 0.58 -0.75 4.63 4.57 2kk6A17 HIS 3 HB2 0.01 0.09 -0.22 -0.04 3.26 3.10 2kk6A17 HIS 3 HB3 0.02 -0.01 0.04 -0.04 3.20 3.20 2kk6A17 HIS 3 HD2 0.03 0.01 -0.13 -0.04 6.97 6.84 2kk6A17 HIS 3 HE1 -0.05 -0.01 -0.04 -0.04 7.75 7.61 2kk6A17 HIS 4 H -0.15 0.17 0.04 -0.55 8.41 7.92 2kk6A17 HIS 4 HA -0.17 0.12 0.57 -0.75 4.63 4.39 2kk6A17 HIS 4 HB2 -0.08 0.02 0.06 -0.04 3.26 3.23 2kk6A17 HIS 4 HB3 -0.13 -0.00 0.21 -0.04 3.20 3.24 2kk6A17 HIS 4 HD2 -0.03 0.03 -0.02 -0.04 6.97 6.90 2kk6A17 HIS 4 HE1 0.07 -0.01 -0.02 -0.04 7.75 7.75 2kk6A17 HIS 5 H -0.29 0.39 0.13 -0.55 8.41 8.10 2kk6A17 HIS 5 HA -0.35 0.05 0.62 -0.75 4.63 4.20 2kk6A17 HIS 5 HB2 -0.29 0.05 -0.25 -0.04 3.26 2.73 2kk6A17 HIS 5 HB3 -0.03 -0.01 -0.04 -0.04 3.20 3.09 2kk6A17 HIS 5 HD2 -0.00 -0.00 0.06 -0.04 6.97 6.98 2kk6A17 HIS 5 HE1 -0.12 -0.04 -0.05 -0.04 7.75 7.49 2kk6A17 HIS 6 H -0.39 0.12 0.11 -0.55 8.41 7.70 2kk6A17 HIS 6 HA -0.05 0.15 0.72 -0.75 4.63 4.70 2kk6A17 HIS 6 HB2 -0.01 0.00 0.01 -0.04 3.26 3.22 2kk6A17 HIS 6 HB3 0.00 0.05 0.12 -0.04 3.20 3.33 2kk6A17 HIS 6 HD2 -0.01 0.03 -0.01 -0.04 6.97 6.93 2kk6A17 HIS 6 HE1 -0.13 0.01 -0.05 -0.04 7.75 7.54 2kk6A17 HIS 7 H 0.25 0.10 0.18 -0.55 8.41 8.40 2kk6A17 HIS 7 HA -0.26 0.12 0.69 -0.75 4.63 4.42 2kk6A17 HIS 7 HB2 0.00 -0.02 0.13 -0.04 3.26 3.33 2kk6A17 HIS 7 HB3 -0.02 0.03 0.02 -0.04 3.20 3.18 2kk6A17 HIS 7 HD2 -0.02 -0.02 0.04 -0.04 6.97 6.93 2kk6A17 HIS 7 HE1 -0.01 0.04 0.03 -0.04 7.75 7.76 2kk6A17 HIS 8 H -0.18 0.26 0.18 -0.55 8.41 8.12 2kk6A17 HIS 8 HA 0.06 0.06 0.43 -0.75 4.63 4.43 2kk6A17 HIS 8 HB2 0.03 -0.05 0.01 -0.04 3.26 3.22 2kk6A17 HIS 8 HB3 0.03 0.20 -0.09 -0.04 3.20 3.29 2kk6A17 HIS 8 HD2 0.04 -0.07 -0.18 -0.04 6.97 6.71 2kk6A17 HIS 8 HE1 -0.08 -0.03 -0.01 -0.04 7.75 7.59 2kk6A17 SER 9 H 0.16 0.16 0.05 -0.55 8.46 8.28 2kk6A17 SER 9 HA 0.11 0.02 0.37 -0.75 4.49 4.23 2kk6A17 SER 9 HB2 0.12 -0.01 -0.05 -0.04 3.95 3.98 2kk6A17 SER 9 HB3 0.24 0.14 -0.01 -0.04 3.93 4.26 2kk6A17 HIS 10 H 0.21 0.48 0.45 -0.55 8.41 9.01 2kk6A17 HIS 10 HA 0.05 0.01 0.46 -0.75 4.63 4.40 2kk6A17 HIS 10 HB2 0.04 -0.02 0.13 -0.04 3.26 3.37 2kk6A17 HIS 10 HB3 0.02 0.02 0.10 -0.04 3.20 3.30 2kk6A17 HIS 10 HD2 0.01 -0.03 -0.17 -0.04 6.97 6.73 2kk6A17 HIS 10 HE1 0.02 -0.03 0.01 -0.04 7.75 7.71 2kk6A17 MET 11 H -0.40 0.09 0.15 -0.55 8.47 7.76 2kk6A17 MET 11 HA -0.03 0.08 0.50 -0.75 4.52 4.32 2kk6A17 MET 11 HB2 -0.05 0.04 0.03 -0.04 2.15 2.13 2kk6A17 MET 11 HB3 -0.16 -0.04 0.05 -0.04 2.03 1.84 2kk6A17 MET 11 HG2 -0.03 0.23 -0.29 -0.04 2.63 2.49 2kk6A17 MET 11 HG3 0.02 -0.02 -0.03 -0.04 2.56 2.49 2kk6A17 MET 11 HE3 -0.03 -0.01 -0.10 -0.04 2.10 1.93 2kk6A17 LYS 12 H 0.02 0.11 0.10 -0.55 8.42 8.10 2kk6A17 LYS 12 HA 0.01 0.16 0.69 -0.75 4.32 4.42 2kk6A17 LYS 12 HB2 0.02 -0.07 0.03 -0.04 1.87 1.81 2kk6A17 LYS 12 HB3 -0.01 0.05 -0.11 -0.04 1.79 1.68 2kk6A17 LYS 12 HG2 0.13 -0.00 -0.05 -0.04 1.46 1.49 2kk6A17 LYS 12 HG3 0.21 0.05 0.01 -0.04 1.46 1.69 2kk6A17 LYS 12 HD2 0.06 0.01 0.03 -0.04 1.69 1.74 2kk6A17 LYS 12 HD3 0.07 0.01 0.00 -0.04 1.68 1.72 2kk6A17 LYS 12 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 2kk6A17 LYS 12 HE3 0.09 0.02 0.01 -0.04 2.99 3.07 2kk6A17 PRO 13 HA -0.05 0.08 0.45 -0.51 4.44 4.41 2kk6A17 PRO 13 HB2 -0.05 -0.11 0.04 -0.04 2.28 2.11 2kk6A17 PRO 13 HB3 -0.02 0.10 0.12 -0.04 2.02 2.17 2kk6A17 PRO 13 HG2 -0.02 -0.04 0.01 -0.04 2.03 1.94 2kk6A17 PRO 13 HG3 0.00 0.11 0.06 -0.04 2.03 2.16 2kk6A17 PRO 13 HD2 0.01 0.12 0.21 -0.04 3.68 3.99 2kk6A17 PRO 13 HD3 0.01 0.23 0.16 -0.04 3.65 4.02 2kk6A17 LEU 14 H -0.13 0.15 0.16 -0.55 8.37 8.00 2kk6A17 LEU 14 HA -0.34 0.09 0.33 -0.75 4.35 3.67 2kk6A17 LEU 14 HB2 -0.25 -0.04 0.16 -0.04 1.64 1.48 2kk6A17 LEU 14 HB3 -0.33 -0.01 0.13 -0.04 1.64 1.39 2kk6A17 LEU 14 HG -1.38 0.07 -0.18 -0.04 1.64 0.11 2kk6A17 LEU 14 HD13 -0.23 -0.01 -0.03 -0.04 0.93 0.62 2kk6A17 LEU 14 HD23 -0.38 -0.00 -0.04 -0.04 0.89 0.43 2kk6A17 ALA 15 H -0.15 0.04 -0.18 -0.55 8.40 7.55 2kk6A17 ALA 15 HA 0.15 0.11 0.37 -0.75 4.34 4.21 2kk6A17 ALA 15 HB3 0.06 0.01 0.02 -0.04 1.41 1.46 2kk6A17 GLU 16 H -0.10 0.21 -0.65 -0.55 8.60 7.52 2kk6A17 GLU 16 HA -0.02 0.19 0.68 -0.75 4.29 4.38 2kk6A17 GLU 16 HB2 -0.03 -0.04 0.03 -0.04 2.09 2.01 2kk6A17 GLU 16 HB3 0.00 -0.03 0.09 -0.04 1.99 2.01 2kk6A17 GLU 16 HG2 0.02 -0.04 -0.14 -0.04 2.34 2.13 2kk6A17 GLU 16 HG3 0.02 -0.02 0.00 -0.04 2.34 2.30 2kk6A17 GLN 17 H -0.28 0.34 -0.33 -0.55 8.47 7.65 2kk6A17 GLN 17 HA -0.40 0.06 0.73 -0.75 4.36 4.00 2kk6A17 GLN 17 HB2 -1.16 0.16 0.18 -0.04 2.15 1.29 2kk6A17 GLN 17 HB3 -2.29 -0.12 0.02 -0.04 2.02 -0.41 2kk6A17 GLN 17 HG2 -0.36 0.22 -0.19 -0.04 2.40 2.03 2kk6A17 GLN 17 HG3 -0.60 -0.13 -0.04 -0.04 2.39 1.59 2kk6A17 GLN 17 HE21 -0.04 0.41 -0.18 -0.04 6.97 7.11 2kk6A17 GLN 17 HE22 0.05 -0.11 -0.01 -0.04 7.69 7.58 2kk6A17 ASP 18 H -0.34 0.16 0.16 -0.55 8.40 7.83 2kk6A17 ASP 18 HA -0.21 0.10 0.35 -0.75 4.63 4.12 2kk6A17 ASP 18 HB2 -0.09 -0.03 0.08 -0.04 2.71 2.63 2kk6A17 ASP 18 HB3 -0.13 0.05 0.12 -0.04 2.70 2.71 2kk6A17 TRP 19 H -0.59 -0.04 -0.27 -0.55 7.97 6.52 2kk6A17 TRP 19 HA -0.02 0.40 0.53 -0.75 4.62 4.78 2kk6A17 TRP 19 HB2 -0.12 -0.07 0.09 -0.04 3.23 3.08 2kk6A17 TRP 19 HB3 -0.33 0.04 0.02 -0.04 3.23 2.92 2kk6A17 TRP 19 HD1 -0.18 0.05 -0.03 -0.04 7.22 7.01 2kk6A17 TRP 19 HE1 -0.08 0.02 -0.03 -0.04 10.20 10.07 2kk6A17 TRP 19 HE3 0.21 -0.07 -0.29 -0.04 7.59 7.39 2kk6A17 TRP 19 HZ2 0.00 0.00 0.02 -0.04 7.44 7.43 2kk6A17 TRP 19 HZ3 0.15 -0.04 -0.13 -0.04 7.13 7.08 2kk6A17 TRP 19 HH2 0.00 -0.10 -0.21 -0.04 7.19 6.84 2kk6A17 TYR 20 H -0.31 0.34 -0.57 -0.55 8.29 7.19 2kk6A17 TYR 20 HA 0.17 0.23 0.98 -0.75 4.56 5.19 2kk6A17 TYR 20 HB2 -0.50 -0.16 0.06 -0.04 3.06 2.42 2kk6A17 TYR 20 HB3 -0.34 0.27 0.22 -0.04 2.98 3.10 2kk6A17 TYR 20 HD2 0.09 0.11 -0.06 -0.04 7.15 7.25 2kk6A17 TYR 20 HE2 0.21 -0.01 -0.16 -0.04 6.85 6.85 2kk6A17 HIS 21 H -0.08 0.46 0.25 -0.55 8.41 8.50 2kk6A17 HIS 21 HA -0.24 0.20 0.82 -0.75 4.63 4.66 2kk6A17 HIS 21 HB2 -0.12 0.01 0.02 -0.04 3.26 3.13 2kk6A17 HIS 21 HB3 -0.15 -0.06 0.13 -0.04 3.20 3.08 2kk6A17 HIS 21 HD2 -0.02 -0.05 -0.57 -0.04 6.97 6.29 2kk6A17 HIS 21 HE1 -0.08 0.05 -0.06 -0.04 7.75 7.61 2kk6A17 GLY 22 H -1.40 0.07 -0.09 -0.55 8.43 6.47 2kk6A17 GLY 22 HA2 -0.47 -0.01 0.28 -0.51 4.01 3.29 2kk6A17 GLY 22 HA3 -0.14 0.16 0.49 -0.51 4.01 4.01 2kk6A17 ALA 23 H 0.00 0.17 0.08 -0.55 8.40 8.11 2kk6A17 ALA 23 HA -0.05 0.14 0.74 -0.75 4.34 4.42 2kk6A17 ALA 23 HB3 0.05 -0.01 0.01 -0.04 1.41 1.41 2kk6A17 ILE 24 H -0.05 0.30 -0.18 -0.55 8.25 7.77 2kk6A17 ILE 24 HA -0.12 0.13 0.73 -0.75 4.18 4.18 2kk6A17 ILE 24 HB -0.08 -0.04 -0.00 -0.04 1.89 1.72 2kk6A17 ILE 24 HG12 -0.05 0.01 -0.05 -0.04 1.49 1.36 2kk6A17 ILE 24 HG13 -0.04 0.02 -0.16 -0.04 1.21 0.98 2kk6A17 ILE 24 HG23 -0.05 0.04 -0.09 -0.04 0.93 0.79 2kk6A17 ILE 24 HD13 -0.07 0.00 -0.19 -0.04 0.88 0.58 2kk6A17 PRO 25 HA -0.03 0.09 0.44 -0.51 4.44 4.43 2kk6A17 PRO 25 HB2 -0.10 -0.17 0.02 -0.04 2.28 1.99 2kk6A17 PRO 25 HB3 -0.08 0.06 0.17 -0.04 2.02 2.13 2kk6A17 PRO 25 HG2 -0.24 0.04 0.09 -0.04 2.03 1.89 2kk6A17 PRO 25 HG3 -0.71 0.11 0.11 -0.04 2.03 1.50 2kk6A17 PRO 25 HD2 -0.17 0.06 0.17 -0.04 3.68 3.71 2kk6A17 PRO 25 HD3 -0.37 0.24 0.27 -0.04 3.65 3.76 2kk6A17 ARG 26 H -0.03 0.16 0.16 -0.55 8.46 8.20 2kk6A17 ARG 26 HA -0.07 0.15 0.32 -0.75 4.34 3.99 2kk6A17 ARG 26 HB2 -0.08 0.05 0.12 -0.04 1.90 1.95 2kk6A17 ARG 26 HB3 -0.05 -0.07 0.16 -0.04 1.80 1.80 2kk6A17 ARG 26 HG2 -0.09 0.01 -0.26 -0.04 1.67 1.29 2kk6A17 ARG 26 HG3 -0.28 0.04 -0.02 -0.04 1.67 1.37 2kk6A17 ARG 26 HD2 -0.12 0.04 -0.04 -0.04 3.22 3.06 2kk6A17 ARG 26 HD3 -0.12 0.01 -0.01 -0.04 3.22 3.06 2kk6A17 ILE 27 H -0.03 0.08 -0.04 -0.55 8.25 7.71 2kk6A17 ILE 27 HA -0.00 0.11 0.35 -0.75 4.18 3.88 2kk6A17 ILE 27 HB -0.03 -0.04 0.06 -0.04 1.89 1.84 2kk6A17 ILE 27 HG12 -0.01 0.06 0.01 -0.04 1.49 1.52 2kk6A17 ILE 27 HG13 -0.02 -0.09 0.07 -0.04 1.21 1.13 2kk6A17 ILE 27 HG23 -0.01 0.03 -0.12 -0.04 0.93 0.79 2kk6A17 ILE 27 HD13 -0.01 0.02 0.01 -0.04 0.88 0.86 2kk6A17 GLU 28 H -0.05 0.01 -0.31 -0.55 8.60 7.71 2kk6A17 GLU 28 HA -0.04 0.05 0.32 -0.75 4.29 3.87 2kk6A17 GLU 28 HB2 -0.07 0.11 -0.04 -0.04 2.09 2.05 2kk6A17 GLU 28 HB3 -0.06 0.06 -0.05 -0.04 1.99 1.90 2kk6A17 GLU 28 HG2 -0.07 -0.11 0.01 -0.04 2.34 2.13 2kk6A17 GLU 28 HG3 -0.10 0.03 0.04 -0.04 2.34 2.27 2kk6A17 ALA 29 H -0.03 0.33 -0.47 -0.55 8.40 7.69 2kk6A17 ALA 29 HA -0.06 0.07 0.42 -0.75 4.34 4.01 2kk6A17 ALA 29 HB3 0.03 0.04 0.02 -0.04 1.41 1.45 2kk6A17 GLN 30 H 0.04 0.46 -0.01 -0.55 8.47 8.42 2kk6A17 GLN 30 HA 0.09 0.04 0.32 -0.75 4.36 4.05 2kk6A17 GLN 30 HB2 0.10 -0.01 0.04 -0.04 2.15 2.23 2kk6A17 GLN 30 HB3 0.18 -0.02 0.05 -0.04 2.02 2.20 2kk6A17 GLN 30 HG2 0.06 -0.10 -0.05 -0.04 2.40 2.27 2kk6A17 GLN 30 HG3 0.03 0.15 0.21 -0.04 2.39 2.74 2kk6A17 GLN 30 HE21 0.04 -0.01 -0.16 -0.04 6.97 6.81 2kk6A17 GLN 30 HE22 0.07 -0.02 -0.12 -0.04 7.69 7.58 2kk6A17 GLU 31 H 0.00 0.44 -0.33 -0.55 8.60 8.16 2kk6A17 GLU 31 HA 0.00 0.01 0.34 -0.75 4.29 3.89 2kk6A17 GLU 31 HB2 -0.02 0.12 0.04 -0.04 2.09 2.19 2kk6A17 GLU 31 HB3 -0.02 -0.04 -0.07 -0.04 1.99 1.82 2kk6A17 GLU 31 HG2 -0.00 0.12 -0.02 -0.04 2.34 2.40 2kk6A17 GLU 31 HG3 -0.02 -0.11 -0.12 -0.04 2.34 2.06 2kk6A17 LEU 32 H -0.03 0.28 -0.36 -0.55 8.37 7.71 2kk6A17 LEU 32 HA -0.05 0.07 0.40 -0.75 4.35 4.02 2kk6A17 LEU 32 HB2 -0.07 -0.05 0.03 -0.04 1.64 1.52 2kk6A17 LEU 32 HB3 -0.07 -0.01 0.04 -0.04 1.64 1.56 2kk6A17 LEU 32 HG -0.08 0.31 0.10 -0.04 1.64 1.93 2kk6A17 LEU 32 HD13 -0.12 -0.03 -0.26 -0.04 0.93 0.48 2kk6A17 LEU 32 HD23 -0.26 0.01 0.01 -0.04 0.89 0.61 2kk6A17 LEU 33 H -0.02 0.21 -0.29 -0.55 8.37 7.73 2kk6A17 LEU 33 HA -0.04 -0.09 0.38 -0.75 4.35 3.84 2kk6A17 LEU 33 HB2 0.12 0.15 0.10 -0.04 1.64 1.97 2kk6A17 LEU 33 HB3 0.19 -0.08 -0.06 -0.04 1.64 1.65 2kk6A17 LEU 33 HG 0.03 0.24 0.00 -0.04 1.64 1.87 2kk6A17 LEU 33 HD13 0.07 -0.05 -0.24 -0.04 0.93 0.67 2kk6A17 LEU 33 HD23 0.06 0.03 -0.21 -0.04 0.89 0.74 2kk6A17 LYS 34 H -0.17 0.06 0.31 -0.55 8.42 8.07 2kk6A17 LYS 34 HA -0.39 0.21 0.77 -0.75 4.32 4.15 2kk6A17 LYS 34 HB2 -0.14 -0.09 0.12 -0.04 1.87 1.72 2kk6A17 LYS 34 HB3 -0.12 0.14 -0.14 -0.04 1.79 1.63 2kk6A17 LYS 34 HG2 -0.10 0.08 0.18 -0.04 1.46 1.58 2kk6A17 LYS 34 HG3 -0.10 -0.08 -0.10 -0.04 1.46 1.14 2kk6A17 LYS 34 HD2 -0.06 -0.08 0.01 -0.04 1.69 1.51 2kk6A17 LYS 34 HD3 -0.06 0.09 0.04 -0.04 1.68 1.71 2kk6A17 LYS 34 HE2 -0.05 0.05 0.03 -0.04 2.99 2.99 2kk6A17 LYS 34 HE3 -0.04 -0.06 -0.00 -0.04 2.99 2.85 2kk6A17 LYS 35 H -0.28 0.10 0.17 -0.55 8.42 7.84 2kk6A17 LYS 35 HA -0.15 0.15 0.70 -0.75 4.32 4.26 2kk6A17 LYS 35 HB2 -0.01 0.00 0.08 -0.04 1.87 1.90 2kk6A17 LYS 35 HB3 -0.07 0.10 -0.15 -0.04 1.79 1.63 2kk6A17 LYS 35 HG2 -0.04 -0.11 0.02 -0.04 1.46 1.29 2kk6A17 LYS 35 HG3 0.02 0.01 -0.24 -0.04 1.46 1.21 2kk6A17 LYS 35 HD2 -0.02 -0.00 -0.06 -0.04 1.69 1.56 2kk6A17 LYS 35 HD3 0.01 0.09 -0.05 -0.04 1.68 1.69 2kk6A17 LYS 35 HE2 0.03 0.05 -0.07 -0.04 2.99 2.96 2kk6A17 LYS 35 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2kk6A17 GLN 36 H 0.08 0.14 0.13 -0.55 8.47 8.27 2kk6A17 GLN 36 HA 0.26 0.23 0.60 -0.75 4.36 4.70 2kk6A17 GLN 36 HB2 0.12 -0.03 0.16 -0.04 2.15 2.35 2kk6A17 GLN 36 HB3 0.07 0.02 0.21 -0.04 2.02 2.27 2kk6A17 GLN 36 HG2 0.04 0.01 0.05 -0.04 2.40 2.45 2kk6A17 GLN 36 HG3 0.06 0.10 -0.01 -0.04 2.39 2.50 2kk6A17 GLN 36 HE21 0.23 0.13 -0.04 -0.04 6.97 7.25 2kk6A17 GLN 36 HE22 -0.03 -0.50 -0.08 -0.04 7.69 7.04 2kk6A17 GLY 37 H 0.16 0.60 0.43 -0.55 8.43 9.07 2kk6A17 GLY 37 HA2 0.09 0.00 0.41 -0.51 4.01 4.00 2kk6A17 GLY 37 HA3 0.11 0.16 0.85 -0.51 4.01 4.63 2kk6A17 ASP 38 H 0.13 0.38 -0.09 -0.55 8.40 8.28 2kk6A17 ASP 38 HA 0.10 0.22 0.51 -0.75 4.63 4.70 2kk6A17 ASP 38 HB2 0.00 0.01 0.28 -0.04 2.71 2.96 2kk6A17 ASP 38 HB3 0.07 -0.09 0.28 -0.04 2.70 2.92 2kk6A17 PHE 39 H -0.04 0.22 0.38 -0.55 8.34 8.34 2kk6A17 PHE 39 HA 0.05 0.35 1.03 -0.75 4.62 5.30 2kk6A17 PHE 39 HB2 0.03 -0.06 0.01 -0.04 3.15 3.10 2kk6A17 PHE 39 HB3 0.03 0.05 -0.21 -0.04 3.06 2.90 2kk6A17 PHE 39 HD2 0.00 0.29 -0.08 -0.04 7.28 7.45 2kk6A17 PHE 39 HE2 -0.22 -0.06 -0.28 -0.04 7.38 6.79 2kk6A17 PHE 39 HZ -0.33 -0.03 -0.15 -0.04 7.32 6.77 2kk6A17 LEU 40 H 0.21 0.58 0.40 -0.55 8.37 9.01 2kk6A17 LEU 40 HA 0.14 0.11 0.65 -0.75 4.35 4.50 2kk6A17 LEU 40 HB2 0.02 0.16 0.17 -0.04 1.64 1.95 2kk6A17 LEU 40 HB3 -0.15 0.03 -0.03 -0.04 1.64 1.45 2kk6A17 LEU 40 HG 0.04 -0.09 -0.26 -0.04 1.64 1.29 2kk6A17 LEU 40 HD13 -0.35 -0.01 -0.08 -0.04 0.93 0.45 2kk6A17 LEU 40 HD23 -0.01 0.03 0.01 -0.04 0.89 0.87 2kk6A17 VAL 41 H 0.53 0.65 0.29 -0.55 8.24 9.16 2kk6A17 VAL 41 HA 0.37 0.17 1.02 -0.75 4.13 4.94 2kk6A17 VAL 41 HB 0.91 -0.03 0.05 -0.04 2.12 3.01 2kk6A17 VAL 41 HG13 0.58 -0.02 -0.21 -0.04 0.97 1.27 2kk6A17 VAL 41 HG23 0.43 -0.01 -0.13 -0.04 0.95 1.20 2kk6A17 ARG 42 H 0.24 0.58 0.26 -0.55 8.46 8.99 2kk6A17 ARG 42 HA -0.03 0.16 0.94 -0.75 4.34 4.65 2kk6A17 ARG 42 HB2 -0.03 0.04 0.22 -0.04 1.90 2.09 2kk6A17 ARG 42 HB3 0.01 -0.03 -0.10 -0.04 1.80 1.64 2kk6A17 ARG 42 HG2 0.10 0.18 0.07 -0.04 1.67 1.97 2kk6A17 ARG 42 HG3 0.04 -0.15 -0.24 -0.04 1.67 1.28 2kk6A17 ARG 42 HD2 -0.00 0.40 -0.04 -0.04 3.22 3.54 2kk6A17 ARG 42 HD3 0.02 -0.06 -0.10 -0.04 3.22 3.04 2kk6A17 GLU 43 H -0.14 0.49 0.09 -0.55 8.60 8.49 2kk6A17 GLU 43 HA -0.51 0.13 0.89 -0.75 4.29 4.05 2kk6A17 GLU 43 HB2 -0.78 -0.03 -0.09 -0.04 2.09 1.15 2kk6A17 GLU 43 HB3 -0.18 -0.05 -0.10 -0.04 1.99 1.62 2kk6A17 GLU 43 HG2 -0.12 0.18 -0.28 -0.04 2.34 2.08 2kk6A17 GLU 43 HG3 -0.34 -0.02 -0.06 -0.04 2.34 1.88 2kk6A17 SER 44 H -0.10 0.60 0.23 -0.55 8.46 8.65 2kk6A17 SER 44 HA 0.01 0.03 0.37 -0.75 4.49 4.14 2kk6A17 SER 44 HB2 0.03 0.12 0.16 -0.04 3.95 4.21 2kk6A17 SER 44 HB3 0.01 0.17 0.26 -0.04 3.93 4.33 2kk6A17 HIS 45 H 0.09 0.20 0.06 -0.55 8.41 8.21 2kk6A17 HIS 45 HA -0.02 0.06 0.32 -0.75 4.63 4.24 2kk6A17 HIS 45 HB2 -0.02 0.13 -0.34 -0.04 3.26 2.99 2kk6A17 HIS 45 HB3 -0.02 -0.12 0.14 -0.04 3.20 3.16 2kk6A17 HIS 45 HD2 -0.01 0.27 0.08 -0.04 6.97 7.27 2kk6A17 HIS 45 HE1 -0.00 -0.02 -0.00 -0.04 7.75 7.68 2kk6A17 GLY 46 H -0.12 0.29 0.23 -0.55 8.43 8.29 2kk6A17 GLY 46 HA2 -0.13 0.00 0.35 -0.51 4.01 3.72 2kk6A17 GLY 46 HA3 -0.06 0.16 0.66 -0.51 4.01 4.25 2kk6A17 LYS 47 H -0.02 0.36 -0.22 -0.55 8.42 7.98 2kk6A17 LYS 47 HA -0.00 0.23 0.90 -0.75 4.32 4.68 2kk6A17 LYS 47 HB2 0.01 0.03 -0.11 -0.04 1.87 1.75 2kk6A17 LYS 47 HB3 0.02 -0.06 0.12 -0.04 1.79 1.83 2kk6A17 LYS 47 HG2 0.03 -0.03 0.00 -0.04 1.46 1.43 2kk6A17 LYS 47 HG3 0.04 -0.05 -0.07 -0.04 1.46 1.33 2kk6A17 LYS 47 HD2 0.01 0.03 0.05 -0.04 1.69 1.75 2kk6A17 LYS 47 HD3 0.03 -0.04 0.00 -0.04 1.68 1.63 2kk6A17 LYS 47 HE2 0.03 0.05 -0.02 -0.04 2.99 3.01 2kk6A17 LYS 47 HE3 0.01 0.08 0.05 -0.04 2.99 3.09 2kk6A17 PRO 48 HA 0.01 -0.00 0.44 -0.51 4.44 4.37 2kk6A17 PRO 48 HB2 0.03 0.04 0.03 -0.04 2.28 2.33 2kk6A17 PRO 48 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 2kk6A17 PRO 48 HG2 -0.00 0.06 0.05 -0.04 2.03 2.09 2kk6A17 PRO 48 HG3 -0.01 0.03 0.03 -0.04 2.03 2.03 2kk6A17 PRO 48 HD2 -0.00 0.14 0.15 -0.04 3.68 3.92 2kk6A17 PRO 48 HD3 -0.03 0.13 -0.28 -0.04 3.65 3.43 2kk6A17 GLY 49 H 0.13 0.10 0.10 -0.55 8.43 8.22 2kk6A17 GLY 49 HA2 0.25 -0.02 0.37 -0.51 4.01 4.10 2kk6A17 GLY 49 HA3 0.10 0.21 0.75 -0.51 4.01 4.56 2kk6A17 GLU 50 H 0.10 0.42 -0.49 -0.55 8.60 8.08 2kk6A17 GLU 50 HA 0.18 0.15 0.69 -0.75 4.29 4.56 2kk6A17 GLU 50 HB2 0.08 0.01 0.06 -0.04 2.09 2.20 2kk6A17 GLU 50 HB3 0.06 0.11 0.25 -0.04 1.99 2.36 2kk6A17 GLU 50 HG2 0.09 -0.06 -0.21 -0.04 2.34 2.12 2kk6A17 GLU 50 HG3 0.10 0.06 -0.03 -0.04 2.34 2.43 2kk6A17 TYR 51 H 0.39 0.32 0.25 -0.55 8.29 8.70 2kk6A17 TYR 51 HA 0.13 0.13 0.95 -0.75 4.56 5.02 2kk6A17 TYR 51 HB2 0.08 -0.01 0.15 -0.04 3.06 3.24 2kk6A17 TYR 51 HB3 0.14 0.03 -0.05 -0.04 2.98 3.05 2kk6A17 TYR 51 HD2 0.16 0.12 -0.31 -0.04 7.15 7.09 2kk6A17 TYR 51 HE2 0.11 -0.05 -0.10 -0.04 6.85 6.77 2kk6A17 VAL 52 H 0.13 0.61 0.28 -0.55 8.24 8.71 2kk6A17 VAL 52 HA 0.24 0.18 0.98 -0.75 4.13 4.77 2kk6A17 VAL 52 HB 0.10 0.01 -0.01 -0.04 2.12 2.17 2kk6A17 VAL 52 HG13 0.13 0.00 -0.30 -0.04 0.97 0.76 2kk6A17 VAL 52 HG23 0.08 -0.00 -0.21 -0.04 0.95 0.77 2kk6A17 LEU 53 H 0.39 0.75 0.35 -0.55 8.37 9.32 2kk6A17 LEU 53 HA 0.31 0.20 0.95 -0.75 4.35 5.06 2kk6A17 LEU 53 HB2 0.50 -0.04 0.05 -0.04 1.64 2.10 2kk6A17 LEU 53 HB3 0.48 -0.02 0.17 -0.04 1.64 2.23 2kk6A17 LEU 53 HG 0.24 0.00 -0.34 -0.04 1.64 1.51 2kk6A17 LEU 53 HD13 0.27 0.07 -0.14 -0.04 0.93 1.10 2kk6A17 LEU 53 HD23 -0.31 -0.02 -0.13 -0.04 0.89 0.39 2kk6A17 SER 54 H 0.23 0.64 0.36 -0.55 8.46 9.15 2kk6A17 SER 54 HA 0.08 0.32 1.05 -0.75 4.49 5.19 2kk6A17 SER 54 HB2 0.13 -0.01 0.09 -0.04 3.95 4.13 2kk6A17 SER 54 HB3 0.12 0.04 -0.03 -0.04 3.93 4.01 2kk6A17 VAL 55 H -0.02 0.47 0.25 -0.55 8.24 8.38 2kk6A17 VAL 55 HA 0.18 0.44 1.13 -0.75 4.13 5.13 2kk6A17 VAL 55 HB 0.16 -0.04 -0.20 -0.04 2.12 1.99 2kk6A17 VAL 55 HG13 0.17 -0.04 -0.14 -0.04 0.97 0.92 2kk6A17 VAL 55 HG23 0.10 0.06 -0.26 -0.04 0.95 0.80 2kk6A17 TYR 56 H 0.20 0.71 0.24 -0.55 8.29 8.89 2kk6A17 TYR 56 HA -0.03 0.28 0.86 -0.75 4.56 4.92 2kk6A17 TYR 56 HB2 0.01 -0.02 0.01 -0.04 3.06 3.02 2kk6A17 TYR 56 HB3 0.02 0.16 0.27 -0.04 2.98 3.40 2kk6A17 TYR 56 HD2 -0.01 -0.05 -0.40 -0.04 7.15 6.64 2kk6A17 TYR 56 HE2 -0.01 -0.01 -0.21 -0.04 6.85 6.58 2kk6A17 SER 57 H -0.22 0.68 0.34 -0.55 8.46 8.71 2kk6A17 SER 57 HA -0.03 0.09 0.93 -0.75 4.49 4.72 2kk6A17 SER 57 HB2 -0.02 0.03 0.07 -0.04 3.95 3.98 2kk6A17 SER 57 HB3 -0.01 -0.01 -0.18 -0.04 3.93 3.69 2kk6A17 ASP 58 H -0.05 0.19 0.15 -0.55 8.40 8.15 2kk6A17 ASP 58 HA -0.05 0.05 0.33 -0.75 4.63 4.21 2kk6A17 ASP 58 HB2 -0.10 0.21 0.05 -0.04 2.71 2.82 2kk6A17 ASP 58 HB3 -0.06 0.01 0.16 -0.04 2.70 2.77 2kk6A17 GLY 59 H -0.22 -0.00 -0.54 -0.55 8.43 7.12 2kk6A17 GLY 59 HA2 -0.21 0.01 0.15 -0.51 4.01 3.44 2kk6A17 GLY 59 HA3 -0.09 0.13 0.62 -0.51 4.01 4.17 2kk6A17 GLN 60 H -0.44 0.39 -0.29 -0.55 8.47 7.58 2kk6A17 GLN 60 HA -0.24 0.17 0.82 -0.75 4.36 4.36 2kk6A17 GLN 60 HB2 -0.18 0.09 -0.02 -0.04 2.15 2.01 2kk6A17 GLN 60 HB3 -0.14 -0.02 -0.02 -0.04 2.02 1.80 2kk6A17 GLN 60 HG2 -0.09 0.02 -0.13 -0.04 2.40 2.15 2kk6A17 GLN 60 HG3 -0.13 0.06 -0.46 -0.04 2.39 1.81 2kk6A17 GLN 60 HE21 -0.05 0.01 -0.05 -0.04 6.97 6.84 2kk6A17 GLN 60 HE22 -0.04 -0.04 -0.03 -0.04 7.69 7.54 2kk6A17 ARG 61 H -0.14 0.14 0.10 -0.55 8.46 8.01 2kk6A17 ARG 61 HA -0.16 0.19 0.82 -0.75 4.34 4.44 2kk6A17 ARG 61 HB2 -0.04 -0.06 0.17 -0.04 1.90 1.93 2kk6A17 ARG 61 HB3 -0.26 0.02 -0.02 -0.04 1.80 1.50 2kk6A17 ARG 61 HG2 0.09 -0.06 0.03 -0.04 1.67 1.69 2kk6A17 ARG 61 HG3 0.10 0.05 -0.03 -0.04 1.67 1.74 2kk6A17 ARG 61 HD2 0.13 -0.08 -0.23 -0.04 3.22 3.00 2kk6A17 ARG 61 HD3 0.07 -0.07 0.00 -0.04 3.22 3.18 2kk6A17 ARG 62 H -0.23 0.72 0.42 -0.55 8.46 8.81 2kk6A17 ARG 62 HA -0.38 0.08 0.71 -0.75 4.34 4.00 2kk6A17 ARG 62 HB2 -0.12 -0.01 0.13 -0.04 1.90 1.86 2kk6A17 ARG 62 HB3 -0.58 -0.06 -0.00 -0.04 1.80 1.12 2kk6A17 ARG 62 HG2 -0.15 0.07 -0.02 -0.04 1.67 1.53 2kk6A17 ARG 62 HG3 0.00 -0.05 -0.04 -0.04 1.67 1.54 2kk6A17 ARG 62 HD2 -0.08 -0.06 -0.02 -0.04 3.22 3.01 2kk6A17 ARG 62 HD3 -0.16 0.03 -0.06 -0.04 3.22 3.00 2kk6A17 HIS 63 H -0.50 0.17 0.13 -0.55 8.41 7.68 2kk6A17 HIS 63 HA -0.13 0.37 0.96 -0.75 4.63 5.07 2kk6A17 HIS 63 HB2 -0.12 -0.04 0.10 -0.04 3.26 3.16 2kk6A17 HIS 63 HB3 -0.04 -0.02 -0.04 -0.04 3.20 3.06 2kk6A17 HIS 63 HD2 -0.07 -0.01 -0.07 -0.04 6.97 6.77 2kk6A17 HIS 63 HE1 -0.00 -0.02 -0.10 -0.04 7.75 7.58 2kk6A17 PHE 64 H 0.17 0.82 0.24 -0.55 8.34 9.01 2kk6A17 PHE 64 HA 0.15 0.16 0.96 -0.75 4.62 5.14 2kk6A17 PHE 64 HB2 0.14 -0.04 0.11 -0.04 3.15 3.31 2kk6A17 PHE 64 HB3 0.27 0.04 -0.03 -0.04 3.06 3.30 2kk6A17 PHE 64 HD2 -0.02 0.06 -0.13 -0.04 7.28 7.15 2kk6A17 PHE 64 HE2 -0.08 0.01 -0.13 -0.04 7.38 7.14 2kk6A17 PHE 64 HZ -0.09 0.01 -0.09 -0.04 7.32 7.11 2kk6A17 ILE 65 H 0.25 0.18 0.14 -0.55 8.25 8.26 2kk6A17 ILE 65 HA 0.21 0.14 0.80 -0.75 4.18 4.58 2kk6A17 ILE 65 HB 0.13 -0.01 0.10 -0.04 1.89 2.08 2kk6A17 ILE 65 HG12 0.11 0.01 -0.13 -0.04 1.49 1.44 2kk6A17 ILE 65 HG13 0.11 -0.02 -0.09 -0.04 1.21 1.17 2kk6A17 ILE 65 HG23 0.11 0.01 -0.20 -0.04 0.93 0.82 2kk6A17 ILE 65 HD13 0.06 0.00 -0.05 -0.04 0.88 0.85 2kk6A17 ILE 66 H 0.16 0.67 0.35 -0.55 8.25 8.88 2kk6A17 ILE 66 HA -0.17 0.16 0.58 -0.75 4.18 4.00 2kk6A17 ILE 66 HB 0.11 -0.06 0.21 -0.04 1.89 2.11 2kk6A17 ILE 66 HG12 -1.08 -0.03 -0.14 -0.04 1.49 0.20 2kk6A17 ILE 66 HG13 0.07 0.17 0.06 -0.04 1.21 1.47 2kk6A17 ILE 66 HG23 -0.03 -0.02 -0.24 -0.04 0.93 0.61 2kk6A17 ILE 66 HD13 0.00 -0.04 -0.09 -0.04 0.88 0.71 2kk6A17 GLN 67 H 0.01 0.60 0.37 -0.55 8.47 8.90 2kk6A17 GLN 67 HA 0.09 0.08 0.81 -0.75 4.36 4.58 2kk6A17 GLN 67 HB2 0.03 0.03 0.12 -0.04 2.15 2.29 2kk6A17 GLN 67 HB3 0.03 -0.03 -0.05 -0.04 2.02 1.93 2kk6A17 GLN 67 HG2 0.05 -0.02 -0.01 -0.04 2.40 2.38 2kk6A17 GLN 67 HG3 0.07 -0.02 -0.05 -0.04 2.39 2.35 2kk6A17 GLN 67 HE21 0.09 -0.12 -0.07 -0.04 6.97 6.83 2kk6A17 GLN 67 HE22 0.13 0.16 0.12 -0.04 7.69 8.05 2kk6A17 TYR 68 H 0.15 0.19 0.12 -0.55 8.29 8.19 2kk6A17 TYR 68 HA -0.20 0.18 0.67 -0.75 4.56 4.45 2kk6A17 TYR 68 HB2 -0.07 0.06 0.04 -0.04 3.06 3.05 2kk6A17 TYR 68 HB3 -0.06 -0.00 0.19 -0.04 2.98 3.07 2kk6A17 TYR 68 HD2 -0.67 0.02 -0.14 -0.04 7.15 6.32 2kk6A17 TYR 68 HE2 -0.36 0.08 -0.13 -0.04 6.85 6.40 2kk6A17 VAL 69 H -0.26 0.80 0.22 -0.55 8.24 8.45 2kk6A17 VAL 69 HA -0.19 0.12 0.91 -0.75 4.13 4.21 2kk6A17 VAL 69 HB -0.10 0.06 0.04 -0.04 2.12 2.08 2kk6A17 VAL 69 HG13 -0.08 -0.00 -0.12 -0.04 0.97 0.73 2kk6A17 VAL 69 HG23 -0.04 0.01 -0.29 -0.04 0.95 0.59 2kk6A17 ASP 70 H -0.22 0.20 0.13 -0.55 8.40 7.96 2kk6A17 ASP 70 HA -0.17 0.05 0.31 -0.75 4.63 4.07 2kk6A17 ASP 70 HB2 -0.14 0.16 -0.12 -0.04 2.71 2.57 2kk6A17 ASP 70 HB3 -0.11 0.02 0.19 -0.04 2.70 2.75 2kk6A17 ASN 71 H -0.67 0.08 -0.32 -0.55 8.53 7.08 2kk6A17 ASN 71 HA -0.71 0.00 0.17 -0.75 4.76 3.46 2kk6A17 ASN 71 HB2 -0.12 0.27 0.05 -0.04 2.88 3.04 2kk6A17 ASN 71 HB3 -0.05 -0.03 0.18 -0.04 2.79 2.86 2kk6A17 ASN 71 HD21 -0.05 0.05 -0.10 -0.04 7.03 6.90 2kk6A17 ASN 71 HD22 -0.03 -0.01 -0.07 -0.04 7.74 7.59 2kk6A17 MET 72 H -0.46 0.34 -0.74 -0.55 8.47 7.07 2kk6A17 MET 72 HA -0.09 0.07 0.58 -0.75 4.52 4.33 2kk6A17 MET 72 HB2 -0.14 0.17 -0.06 -0.04 2.15 2.08 2kk6A17 MET 72 HB3 -0.06 -0.08 -0.45 -0.04 2.03 1.39 2kk6A17 MET 72 HG2 -0.08 -0.11 -0.21 -0.04 2.63 2.19 2kk6A17 MET 72 HG3 -0.13 0.21 -0.31 -0.04 2.56 2.29 2kk6A17 MET 72 HE3 -0.10 -0.00 -0.04 -0.04 2.10 1.91 2kk6A17 TYR 73 H 0.17 0.61 0.01 -0.55 8.29 8.53 2kk6A17 TYR 73 HA 0.05 0.17 0.68 -0.75 4.56 4.71 2kk6A17 TYR 73 HB2 0.05 0.03 0.07 -0.04 3.06 3.17 2kk6A17 TYR 73 HB3 -0.06 -0.01 -0.08 -0.04 2.98 2.80 2kk6A17 TYR 73 HD2 0.06 0.07 -0.24 -0.04 7.15 6.99 2kk6A17 TYR 73 HE2 -0.09 0.12 0.02 -0.04 6.85 6.87 2kk6A17 ARG 74 H 0.02 0.63 0.28 -0.55 8.46 8.84 2kk6A17 ARG 74 HA 0.06 0.10 0.85 -0.75 4.34 4.59 2kk6A17 ARG 74 HB2 0.04 0.05 -0.22 -0.04 1.90 1.74 2kk6A17 ARG 74 HB3 0.02 -0.04 -0.27 -0.04 1.80 1.47 2kk6A17 ARG 74 HG2 -0.03 0.13 0.06 -0.04 1.67 1.80 2kk6A17 ARG 74 HG3 0.01 -0.06 -0.01 -0.04 1.67 1.56 2kk6A17 ARG 74 HD2 -0.02 -0.01 -0.10 -0.04 3.22 3.05 2kk6A17 ARG 74 HD3 -0.02 -0.07 -0.09 -0.04 3.22 3.00 2kk6A17 PHE 75 H 0.17 0.15 0.06 -0.55 8.34 8.17 2kk6A17 PHE 75 HA 0.07 0.21 0.84 -0.75 4.62 5.00 2kk6A17 PHE 75 HB2 -0.09 0.03 0.11 -0.04 3.15 3.16 2kk6A17 PHE 75 HB3 -0.09 -0.02 -0.10 -0.04 3.06 2.81 2kk6A17 PHE 75 HD2 -0.01 0.03 -0.12 -0.04 7.28 7.15 2kk6A17 PHE 75 HE2 0.04 0.04 -0.11 -0.04 7.38 7.31 2kk6A17 PHE 75 HZ 0.04 -0.02 -0.11 -0.04 7.32 7.19 2kk6A17 GLU 76 H 0.16 0.01 0.03 -0.55 8.60 8.25 2kk6A17 GLU 76 HA 0.08 0.20 0.77 -0.75 4.29 4.58 2kk6A17 GLU 76 HB2 0.07 0.06 -0.17 -0.04 2.09 2.00 2kk6A17 GLU 76 HB3 0.04 -0.04 0.16 -0.04 1.99 2.11 2kk6A17 GLU 76 HG2 0.04 0.05 -0.18 -0.04 2.34 2.20 2kk6A17 GLU 76 HG3 0.05 0.08 0.05 -0.04 2.34 2.48 2kk6A17 GLY 77 H 0.07 0.10 0.13 -0.55 8.43 8.18 2kk6A17 GLY 77 HA2 0.04 0.21 0.75 -0.51 4.01 4.50 2kk6A17 GLY 77 HA3 0.05 -0.04 0.44 -0.51 4.01 3.96 2kk6A17 THR 78 H 0.07 0.08 0.15 -0.55 8.28 8.04 2kk6A17 THR 78 HA -0.01 0.07 0.46 -0.75 4.39 4.16 2kk6A17 THR 78 HB 0.06 -0.01 0.12 -0.04 4.32 4.45 2kk6A17 THR 78 HG23 -0.20 0.02 -0.08 -0.04 1.22 0.92 2kk6A17 GLY 79 H -0.06 0.14 0.16 -0.55 8.43 8.12 2kk6A17 GLY 79 HA2 0.24 0.17 0.95 -0.51 4.01 4.85 2kk6A17 GLY 79 HA3 0.06 0.06 0.05 -0.51 4.01 3.67 2kk6A17 PHE 80 H 0.34 0.58 0.26 -0.55 8.34 8.97 2kk6A17 PHE 80 HA 0.03 0.20 0.94 -0.75 4.62 5.03 2kk6A17 PHE 80 HB2 0.11 0.02 0.09 -0.04 3.15 3.32 2kk6A17 PHE 80 HB3 0.06 -0.13 0.03 -0.04 3.06 2.98 2kk6A17 PHE 80 HD2 0.05 -0.05 -0.12 -0.04 7.28 7.11 2kk6A17 PHE 80 HE2 -0.17 0.02 -0.09 -0.04 7.38 7.10 2kk6A17 PHE 80 HZ -0.45 0.01 -0.07 -0.04 7.32 6.76 2kk6A17 SER 81 H 0.13 0.20 0.18 -0.55 8.46 8.42 2kk6A17 SER 81 HA 0.09 0.23 0.59 -0.75 4.49 4.65 2kk6A17 SER 81 HB2 0.03 0.03 0.15 -0.04 3.95 4.12 2kk6A17 SER 81 HB3 0.09 -0.08 0.11 -0.04 3.93 4.01 2kk6A17 ASN 82 H 0.26 0.03 -0.40 -0.55 8.53 7.87 2kk6A17 ASN 82 HA 0.19 0.22 0.94 -0.75 4.76 5.36 2kk6A17 ASN 82 HB2 0.11 -0.07 0.08 -0.04 2.88 2.95 2kk6A17 ASN 82 HB3 0.06 -0.03 0.04 -0.04 2.79 2.82 2kk6A17 ASN 82 HD21 0.13 -0.09 -0.06 -0.04 7.03 6.96 2kk6A17 ASN 82 HD22 0.08 0.10 -0.09 -0.04 7.74 7.79 2kk6A17 ILE 83 H -0.23 0.21 0.12 -0.55 8.25 7.80 2kk6A17 ILE 83 HA -0.11 0.11 0.40 -0.75 4.18 3.82 2kk6A17 ILE 83 HB -0.27 -0.01 0.12 -0.04 1.89 1.69 2kk6A17 ILE 83 HG12 -1.07 0.04 0.00 -0.04 1.49 0.42 2kk6A17 ILE 83 HG13 -1.45 -0.00 0.08 -0.04 1.21 -0.20 2kk6A17 ILE 83 HG23 0.08 0.01 -0.12 -0.04 0.93 0.86 2kk6A17 ILE 83 HD13 -1.05 0.02 -0.01 -0.04 0.88 -0.20 2kk6A17 PRO 84 HA 0.55 0.10 0.39 -0.51 4.44 4.96 2kk6A17 PRO 84 HB2 0.09 0.11 -0.08 -0.04 2.28 2.36 2kk6A17 PRO 84 HB3 0.07 0.13 -0.00 -0.04 2.02 2.18 2kk6A17 PRO 84 HG2 0.03 -0.01 -0.00 -0.04 2.03 2.01 2kk6A17 PRO 84 HG3 -0.03 -0.01 0.06 -0.04 2.03 2.02 2kk6A17 PRO 84 HD2 -0.05 -0.06 0.11 -0.04 3.68 3.63 2kk6A17 PRO 84 HD3 -0.07 0.13 0.13 -0.04 3.65 3.80 2kk6A17 GLN 85 H 0.06 0.08 -0.35 -0.55 8.47 7.72 2kk6A17 GLN 85 HA -0.02 0.06 0.36 -0.75 4.36 4.01 2kk6A17 GLN 85 HB2 0.09 0.03 0.10 -0.04 2.15 2.32 2kk6A17 GLN 85 HB3 -0.04 0.04 -0.02 -0.04 2.02 1.96 2kk6A17 GLN 85 HG2 0.05 -0.06 -0.01 -0.04 2.40 2.34 2kk6A17 GLN 85 HG3 0.09 0.01 0.01 -0.04 2.39 2.46 2kk6A17 GLN 85 HE21 0.04 -0.07 -0.15 -0.04 6.97 6.75 2kk6A17 GLN 85 HE22 0.04 0.06 -0.06 -0.04 7.69 7.69 2kk6A17 LEU 86 H 0.01 0.49 -0.15 -0.55 8.37 8.17 2kk6A17 LEU 86 HA -0.44 0.03 0.39 -0.75 4.35 3.57 2kk6A17 LEU 86 HB2 0.22 0.01 0.14 -0.04 1.64 1.97 2kk6A17 LEU 86 HB3 0.09 0.08 0.23 -0.04 1.64 1.99 2kk6A17 LEU 86 HG 0.29 0.01 -0.24 -0.04 1.64 1.66 2kk6A17 LEU 86 HD13 0.49 -0.04 0.09 -0.04 0.93 1.43 2kk6A17 LEU 86 HD23 -0.03 0.01 -0.14 -0.04 0.89 0.69 2kk6A17 ILE 87 H 0.01 0.58 -0.03 -0.55 8.25 8.26 2kk6A17 ILE 87 HA -0.10 0.06 0.35 -0.75 4.18 3.74 2kk6A17 ILE 87 HB -0.62 0.01 0.10 -0.04 1.89 1.33 2kk6A17 ILE 87 HG12 0.01 0.09 0.04 -0.04 1.49 1.59 2kk6A17 ILE 87 HG13 -0.32 -0.02 -0.07 -0.04 1.21 0.75 2kk6A17 ILE 87 HG23 -1.01 0.00 -0.16 -0.04 0.93 -0.28 2kk6A17 ILE 87 HD13 0.09 0.00 -0.11 -0.04 0.88 0.83 2kk6A17 ASP 88 H -0.01 0.59 -0.02 -0.55 8.40 8.42 2kk6A17 ASP 88 HA 0.02 0.01 0.33 -0.75 4.63 4.24 2kk6A17 ASP 88 HB2 0.19 -0.01 0.11 -0.04 2.71 2.95 2kk6A17 ASP 88 HB3 0.07 0.02 0.10 -0.04 2.70 2.84 2kk6A17 HIS 89 H -0.06 0.52 -0.20 -0.55 8.41 8.13 2kk6A17 HIS 89 HA -0.10 -0.00 0.43 -0.75 4.63 4.20 2kk6A17 HIS 89 HB2 -0.39 0.00 0.14 -0.04 3.26 2.98 2kk6A17 HIS 89 HB3 -0.63 0.10 0.11 -0.04 3.20 2.74 2kk6A17 HIS 89 HD2 -0.23 0.03 -0.14 -0.04 6.97 6.58 2kk6A17 HIS 89 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.72 2kk6A17 HIS 90 H -0.01 0.43 -0.21 -0.55 8.41 8.08 2kk6A17 HIS 90 HA -0.12 -0.02 0.51 -0.75 4.63 4.24 2kk6A17 HIS 90 HB2 -0.12 0.10 0.15 -0.04 3.26 3.34 2kk6A17 HIS 90 HB3 -0.15 0.08 -0.06 -0.04 3.20 3.02 2kk6A17 HIS 90 HD2 -0.04 -0.03 -0.17 -0.04 6.97 6.69 2kk6A17 HIS 90 HE1 0.30 -0.02 0.02 -0.04 7.75 8.01 2kk6A17 TYR 91 H 0.05 0.60 -0.10 -0.55 8.29 8.29 2kk6A17 TYR 91 HA -0.14 0.08 0.44 -0.75 4.56 4.18 2kk6A17 TYR 91 HB2 -0.17 -0.02 0.02 -0.04 3.06 2.84 2kk6A17 TYR 91 HB3 -0.08 0.03 0.14 -0.04 2.98 3.04 2kk6A17 TYR 91 HD2 0.00 -0.02 -0.18 -0.04 7.15 6.91 2kk6A17 TYR 91 HE2 0.14 -0.07 -0.15 -0.04 6.85 6.73 2kk6A17 THR 92 H 0.02 0.61 -0.07 -0.55 8.28 8.29 2kk6A17 THR 92 HA -0.10 0.06 0.51 -0.75 4.39 4.10 2kk6A17 THR 92 HB -0.05 -0.04 0.02 -0.04 4.32 4.20 2kk6A17 THR 92 HG23 0.10 0.00 0.03 -0.04 1.22 1.31 2kk6A17 THR 93 H -0.23 0.50 -0.04 -0.55 8.28 7.96 2kk6A17 THR 93 HA -0.15 0.05 0.53 -0.75 4.39 4.07 2kk6A17 THR 93 HB -0.17 -0.06 0.11 -0.04 4.32 4.16 2kk6A17 THR 93 HG23 -0.47 -0.00 0.07 -0.04 1.22 0.77 2kk6A17 LYS 94 H -0.16 0.18 -0.66 -0.55 8.42 7.23 2kk6A17 LYS 94 HA -0.17 0.11 0.31 -0.75 4.32 3.81 2kk6A17 LYS 94 HB2 -0.14 0.04 -0.34 -0.04 1.87 1.39 2kk6A17 LYS 94 HB3 -0.10 0.00 0.13 -0.04 1.79 1.78 2kk6A17 LYS 94 HG2 -0.11 -0.08 0.03 -0.04 1.46 1.26 2kk6A17 LYS 94 HG3 -0.11 -0.09 0.09 -0.04 1.46 1.30 2kk6A17 LYS 94 HD2 -0.24 0.14 0.13 -0.04 1.69 1.68 2kk6A17 LYS 94 HD3 -0.24 0.03 0.07 -0.04 1.68 1.50 2kk6A17 LYS 94 HE2 -0.12 -0.09 0.02 -0.04 2.99 2.75 2kk6A17 LYS 94 HE3 -0.12 -0.08 -0.07 -0.04 2.99 2.67 2kk6A17 GLN 95 H -0.07 0.22 -0.14 -0.55 8.47 7.94 2kk6A17 GLN 95 HA -0.04 0.10 0.59 -0.75 4.36 4.26 2kk6A17 GLN 95 HB2 0.10 -0.03 0.02 -0.04 2.15 2.21 2kk6A17 GLN 95 HB3 0.08 -0.05 0.05 -0.04 2.02 2.06 2kk6A17 GLN 95 HG2 -0.08 0.08 -0.20 -0.04 2.40 2.16 2kk6A17 GLN 95 HG3 -0.04 -0.06 -0.03 -0.04 2.39 2.23 2kk6A17 GLN 95 HE21 -0.03 -0.06 -0.02 -0.04 6.97 6.82 2kk6A17 GLN 95 HE22 -0.05 0.13 -0.03 -0.04 7.69 7.70 2kk6A17 VAL 96 H -0.03 0.05 0.07 -0.55 8.24 7.78 2kk6A17 VAL 96 HA -0.16 0.29 0.37 -0.75 4.13 3.88 2kk6A17 VAL 96 HB -0.14 -0.10 -0.15 -0.04 2.12 1.70 2kk6A17 VAL 96 HG13 -0.07 0.02 -0.22 -0.04 0.97 0.67 2kk6A17 VAL 96 HG23 -0.06 -0.02 -0.25 -0.04 0.95 0.58 2kk6A17 ILE 97 H -0.35 0.58 0.20 -0.55 8.25 8.13 2kk6A17 ILE 97 HA -0.62 0.12 0.56 -0.75 4.18 3.49 2kk6A17 ILE 97 HB -0.90 -0.11 0.11 -0.04 1.89 0.95 2kk6A17 ILE 97 HG12 -0.52 0.15 -0.06 -0.04 1.49 1.02 2kk6A17 ILE 97 HG13 -0.71 -0.01 -0.12 -0.04 1.21 0.33 2kk6A17 ILE 97 HG23 -1.50 -0.01 -0.17 -0.04 0.93 -0.80 2kk6A17 ILE 97 HD13 -0.75 0.01 -0.12 -0.04 0.88 -0.02 2kk6A17 THR 98 H -0.42 0.13 0.07 -0.55 8.28 7.52 2kk6A17 THR 98 HA -0.12 0.20 0.79 -0.75 4.39 4.51 2kk6A17 THR 98 HB -0.02 -0.04 0.03 -0.04 4.32 4.26 2kk6A17 THR 98 HG23 -0.20 0.04 -0.24 -0.04 1.22 0.78 2kk6A17 LYS 99 H -0.03 0.24 0.10 -0.55 8.42 8.17 2kk6A17 LYS 99 HA -0.03 0.13 0.45 -0.75 4.32 4.12 2kk6A17 LYS 99 HB2 -0.00 0.00 0.07 -0.04 1.87 1.90 2kk6A17 LYS 99 HB3 -0.01 0.08 0.05 -0.04 1.79 1.88 2kk6A17 LYS 99 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.39 2kk6A17 LYS 99 HG3 -0.00 0.05 0.02 -0.04 1.46 1.49 2kk6A17 LYS 99 HD2 -0.01 0.05 0.01 -0.04 1.69 1.70 2kk6A17 LYS 99 HD3 -0.03 -0.04 -0.08 -0.04 1.68 1.50 2kk6A17 LYS 99 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 2kk6A17 LYS 99 HE3 0.00 0.00 -0.05 -0.04 2.99 2.91 2kk6A17 LYS 100 H 0.01 0.02 -0.21 -0.55 8.42 7.68 2kk6A17 LYS 100 HA 0.02 0.16 0.41 -0.75 4.32 4.15 2kk6A17 LYS 100 HB2 0.06 -0.03 -0.02 -0.04 1.87 1.85 2kk6A17 LYS 100 HB3 0.04 0.07 0.06 -0.04 1.79 1.92 2kk6A17 LYS 100 HG2 0.02 0.06 -0.01 -0.04 1.46 1.50 2kk6A17 LYS 100 HG3 0.03 -0.13 0.03 -0.04 1.46 1.34 2kk6A17 LYS 100 HD2 0.06 0.00 0.01 -0.04 1.69 1.72 2kk6A17 LYS 100 HD3 0.04 0.04 0.01 -0.04 1.68 1.73 2kk6A17 LYS 100 HE2 0.04 0.04 0.01 -0.04 2.99 3.03 2kk6A17 LYS 100 HE3 0.03 0.02 -0.00 -0.04 2.99 2.99 2kk6A17 SER 101 H 0.01 0.01 -0.50 -0.55 8.46 7.44 2kk6A17 SER 101 HA 0.05 0.27 0.84 -0.75 4.49 4.89 2kk6A17 SER 101 HB2 0.27 0.02 -0.10 -0.04 3.95 4.09 2kk6A17 SER 101 HB3 0.14 -0.11 -0.00 -0.04 3.93 3.92 2kk6A17 GLY 102 H -0.04 0.31 0.05 -0.55 8.43 8.21 2kk6A17 GLY 102 HA2 -0.05 -0.00 0.28 -0.51 4.01 3.72 2kk6A17 GLY 102 HA3 -0.03 0.08 0.24 -0.51 4.01 3.79 2kk6A17 VAL 103 H -0.10 -0.06 -0.25 -0.55 8.24 7.28 2kk6A17 VAL 103 HA -0.06 0.18 0.66 -0.75 4.13 4.16 2kk6A17 VAL 103 HB -0.12 -0.15 -0.02 -0.04 2.12 1.79 2kk6A17 VAL 103 HG13 -0.04 0.03 -0.20 -0.04 0.97 0.72 2kk6A17 VAL 103 HG23 0.08 0.01 -0.16 -0.04 0.95 0.83 2kk6A17 VAL 104 H -0.08 0.18 0.13 -0.55 8.24 7.92 2kk6A17 VAL 104 HA -0.18 0.20 0.69 -0.75 4.13 4.08 2kk6A17 VAL 104 HB -0.08 -0.03 -0.06 -0.04 2.12 1.91 2kk6A17 VAL 104 HG13 -0.12 0.07 -0.21 -0.04 0.97 0.67 2kk6A17 VAL 104 HG23 -0.08 0.00 -0.21 -0.04 0.95 0.62 2kk6A17 LEU 105 H -0.23 0.27 -0.01 -0.55 8.37 7.85 2kk6A17 LEU 105 HA -0.53 0.14 0.63 -0.75 4.35 3.83 2kk6A17 LEU 105 HB2 -0.22 0.03 0.06 -0.04 1.64 1.47 2kk6A17 LEU 105 HB3 -0.80 0.00 -0.06 -0.04 1.64 0.74 2kk6A17 LEU 105 HG -0.43 0.03 -0.13 -0.04 1.64 1.07 2kk6A17 LEU 105 HD13 -0.40 -0.02 -0.09 -0.04 0.93 0.37 2kk6A17 LEU 105 HD23 -1.06 0.00 -0.22 -0.04 0.89 -0.43 2kk6A17 LEU 106 H 0.12 0.42 0.21 -0.55 8.37 8.58 2kk6A17 LEU 106 HA 0.18 0.10 0.56 -0.75 4.35 4.44 2kk6A17 LEU 106 HB2 0.07 -0.05 0.06 -0.04 1.64 1.67 2kk6A17 LEU 106 HB3 -0.02 0.07 -0.04 -0.04 1.64 1.61 2kk6A17 LEU 106 HG 0.11 0.01 0.02 -0.04 1.64 1.75 2kk6A17 LEU 106 HD13 0.03 0.01 -0.02 -0.04 0.93 0.90 2kk6A17 LEU 106 HD23 -0.00 -0.02 -0.18 -0.04 0.89 0.65 2kk6A17 ASN 107 H 0.26 0.09 0.08 -0.55 8.53 8.42 2kk6A17 ASN 107 HA 0.17 0.02 0.35 -0.75 4.76 4.55 2kk6A17 ASN 107 HB2 0.06 0.03 0.05 -0.04 2.88 2.99 2kk6A17 ASN 107 HB3 0.09 -0.03 0.07 -0.04 2.79 2.88 2kk6A17 ASN 107 HD21 0.14 0.24 -0.05 -0.04 7.03 7.32 2kk6A17 ASN 107 HD22 0.10 -0.04 -0.35 -0.04 7.74 7.42 2kk6A17 PRO 108 HA -0.55 0.09 0.62 -0.51 4.44 4.09 2kk6A17 PRO 108 HB2 -0.21 0.05 -0.08 -0.04 2.28 1.99 2kk6A17 PRO 108 HB3 -1.36 0.01 0.03 -0.04 2.02 0.66 2kk6A17 PRO 108 HG2 -0.05 0.00 -0.04 -0.04 2.03 1.90 2kk6A17 PRO 108 HG3 -0.24 -0.03 -0.04 -0.04 2.03 1.68 2kk6A17 PRO 108 HD2 0.10 0.05 0.12 -0.04 3.68 3.91 2kk6A17 PRO 108 HD3 0.30 0.07 -0.14 -0.04 3.65 3.85 2kk6A17 ILE 109 H -0.17 0.28 0.25 -0.55 8.25 8.06 2kk6A17 ILE 109 HA -0.01 0.12 0.67 -0.75 4.18 4.21 2kk6A17 ILE 109 HB -0.04 -0.01 0.13 -0.04 1.89 1.93 2kk6A17 ILE 109 HG12 -0.07 -0.08 0.09 -0.04 1.49 1.39 2kk6A17 ILE 109 HG13 -0.05 0.03 -0.03 -0.04 1.21 1.12 2kk6A17 ILE 109 HG23 0.03 0.04 -0.05 -0.04 0.93 0.91 2kk6A17 ILE 109 HD13 -0.03 0.00 -0.09 -0.04 0.88 0.73 2kk6A17 PRO 110 HA -0.05 -0.09 0.27 -0.51 4.44 4.06 2kk6A17 PRO 110 HB2 -0.05 0.08 0.02 -0.04 2.28 2.29 2kk6A17 PRO 110 HB3 -0.06 -0.06 0.14 -0.04 2.02 2.00 2kk6A17 PRO 110 HG2 -0.02 -0.00 0.09 -0.04 2.03 2.06 2kk6A17 PRO 110 HG3 -0.02 0.01 0.08 -0.04 2.03 2.07 2kk6A17 PRO 110 HD2 -0.00 0.06 0.19 -0.04 3.68 3.88 2kk6A17 PRO 110 HD3 -0.00 0.27 0.33 -0.04 3.65 4.20 2kk6A17 LYS 111 H -0.19 -0.08 0.24 -0.55 8.42 7.83 2kk6A17 LYS 111 HA -0.68 0.16 0.71 -0.75 4.32 3.76 2kk6A17 LYS 111 HB2 -0.40 -0.09 0.22 -0.04 1.87 1.56 2kk6A17 LYS 111 HB3 -0.45 0.27 0.13 -0.04 1.79 1.70 2kk6A17 LYS 111 HG2 -0.19 -0.15 0.04 -0.04 1.46 1.13 2kk6A17 LYS 111 HG3 -0.18 -0.08 -0.25 -0.04 1.46 0.91 2kk6A17 LYS 111 HD2 -0.12 -0.02 -0.01 -0.04 1.69 1.50 2kk6A17 LYS 111 HD3 -0.14 0.23 -0.10 -0.04 1.68 1.64 2kk6A17 LYS 111 HE2 -0.08 -0.05 -0.26 -0.04 2.99 2.55 2kk6A17 LYS 111 HE3 -0.05 -0.09 -0.11 -0.04 2.99 2.70 2kk6A17 ASP 112 H -0.37 0.27 0.21 -0.55 8.40 7.96 2kk6A17 ASP 112 HA -0.19 0.15 0.56 -0.75 4.63 4.40 2kk6A17 ASP 112 HB2 -0.16 0.17 -0.29 -0.04 2.71 2.38 2kk6A17 ASP 112 HB3 -0.24 -0.08 -0.01 -0.04 2.70 2.33 2kk6A17 LYS 113 H -0.22 0.18 0.10 -0.55 8.42 7.93 2kk6A17 LYS 113 HA -0.79 0.24 0.70 -0.75 4.32 3.72 2kk6A17 LYS 113 HB2 -0.08 0.00 0.11 -0.04 1.87 1.86 2kk6A17 LYS 113 HB3 0.04 -0.01 0.21 -0.04 1.79 1.98 2kk6A17 LYS 113 HG2 -0.03 -0.01 -0.08 -0.04 1.46 1.29 2kk6A17 LYS 113 HG3 0.09 0.01 0.01 -0.04 1.46 1.52 2kk6A17 LYS 113 HD2 0.67 -0.02 0.02 -0.04 1.69 2.32 2kk6A17 LYS 113 HD3 0.06 0.10 -0.15 -0.04 1.68 1.65 2kk6A17 LYS 113 HE2 0.31 0.02 -0.04 -0.04 2.99 3.24 2kk6A17 LYS 113 HE3 0.12 0.01 -0.06 -0.04 2.99 3.02 2kk6A17 LYS 114 H -0.45 0.11 -0.46 -0.55 8.42 7.07 2kk6A17 LYS 114 HA -0.18 0.07 0.58 -0.75 4.32 4.04 2kk6A17 LYS 114 HB2 -0.23 0.07 0.13 -0.04 1.87 1.80 2kk6A17 LYS 114 HB3 -0.13 -0.01 0.08 -0.04 1.79 1.69 2kk6A17 LYS 114 HG2 -0.17 -0.08 -0.00 -0.04 1.46 1.16 2kk6A17 LYS 114 HG3 -0.11 0.07 0.01 -0.04 1.46 1.38 2kk6A17 LYS 114 HD2 -0.07 0.01 -0.00 -0.04 1.69 1.59 2kk6A17 LYS 114 HD3 -0.09 -0.00 -0.06 -0.04 1.68 1.48 2kk6A17 LYS 114 HE2 -0.06 0.04 -0.02 -0.04 2.99 2.91 2kk6A17 LYS 114 HE3 -0.05 0.01 -0.02 -0.04 2.99 2.89 2kk6A17 TRP 115 H -0.09 0.47 0.17 -0.55 7.97 7.97 2kk6A17 TRP 115 HA -0.02 0.16 0.54 -0.75 4.62 4.55 2kk6A17 TRP 115 HB2 -0.01 0.00 0.04 -0.04 3.23 3.22 2kk6A17 TRP 115 HB3 -0.01 0.00 0.13 -0.04 3.23 3.31 2kk6A17 TRP 115 HD1 -0.01 0.02 0.07 -0.04 7.22 7.26 2kk6A17 TRP 115 HE1 -0.02 -0.03 0.03 -0.04 10.20 10.14 2kk6A17 TRP 115 HE3 -0.02 0.01 -0.02 -0.04 7.59 7.52 2kk6A17 TRP 115 HZ2 -0.02 -0.00 -0.02 -0.04 7.44 7.36 2kk6A17 TRP 115 HZ3 -0.02 -0.05 -0.04 -0.04 7.13 6.98 2kk6A17 TRP 115 HH2 -0.01 0.00 -0.02 -0.04 7.19 7.12 2kk6A17 ILE 116 H 0.04 -0.02 -0.50 -0.55 8.25 7.22 2kk6A17 ILE 116 HA 0.08 0.06 0.07 -0.75 4.18 3.63 2kk6A17 ILE 116 HB 0.02 0.03 0.02 -0.04 1.89 1.92 2kk6A17 ILE 116 HG12 -0.02 0.02 -0.02 -0.04 1.49 1.44 2kk6A17 ILE 116 HG13 -0.02 -0.12 -0.06 -0.04 1.21 0.97 2kk6A17 ILE 116 HG23 0.03 0.00 0.00 -0.04 0.93 0.92 2kk6A17 ILE 116 HD13 -0.03 0.03 -0.13 -0.04 0.88 0.71