============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 3 0.900 23.147 -5.141 -4.453 -99.200 -91.000 HIS 4 0.900 19.391 4.111 -5.539 -99.200 -91.000 HIS 5 0.900 16.372 3.469 -11.150 -99.200 -91.000 HIS 6 0.900 21.282 -0.845 -11.619 -99.200 -91.000 HIS 7 0.900 15.685 -4.302 -15.374 -99.200 -91.000 HIS 8 0.900 20.007 -8.278 -11.022 -99.200 -91.000 HIS 10 0.900 9.689 -12.077 -10.934 -99.200 -91.000 HIS 14 0.900 9.736 -19.633 1.168 -99.200 -91.000 TRP 17 1.040 6.903 -23.068 -4.313 -99.200 -91.000 TRP6 17 1.020 7.980 -24.578 -5.768 -99.200 -91.000 TYR 19 0.840 -4.710 -22.115 -0.789 -99.200 -91.000 PHE 23 1.000 -0.057 -16.637 0.229 -99.200 -91.000 TYR 27 0.840 -7.684 -13.787 5.908 -99.200 -91.000 PHE 38 1.000 -6.557 -3.234 6.950 -99.200 -91.000 PHE 43 1.000 -7.550 -9.898 1.107 -99.200 -91.000 PHE 45 1.000 -13.197 -0.170 -1.860 -99.200 -91.000 PHE 67 1.000 -3.377 -5.071 10.093 -99.200 -91.000 TYR 70 0.840 -4.359 1.157 5.308 -99.200 -91.000 TRP 88 1.040 8.866 4.023 -1.554 -99.200 -91.000 TRP6 88 1.020 6.871 2.803 -1.230 -99.200 -91.000 PHE 106 1.000 8.899 0.691 -10.898 -99.200 -91.000 TYR 112 0.840 -0.301 1.469 -0.292 -99.200 -91.000 TYR 115 0.840 -2.528 -6.766 -4.995 -99.200 -91.000 TYR 117 0.840 -4.278 5.132 -5.269 -99.200 -91.000 TYR 119 0.840 -9.071 -0.800 3.479 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kk0A12 MET 1 HA 0.01 -0.06 0.21 -0.75 4.52 3.92 2kk0A12 MET 1 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.14 2kk0A12 MET 1 HB3 -0.01 -0.04 0.09 -0.04 2.03 2.03 2kk0A12 MET 1 HG2 -0.04 0.00 -0.28 -0.04 2.63 2.27 2kk0A12 MET 1 HG3 -0.01 0.02 -0.04 -0.04 2.56 2.49 2kk0A12 MET 1 HE3 -0.01 -0.00 -0.05 -0.04 2.10 2.00 2kk0A12 GLY 2 H 0.01 0.16 0.07 -0.55 8.43 8.13 2kk0A12 GLY 2 HA2 -0.15 0.13 0.69 -0.51 4.01 4.16 2kk0A12 GLY 2 HA3 -0.02 0.01 0.31 -0.51 4.01 3.80 2kk0A12 HIS 3 H -0.05 0.24 0.15 -0.55 8.41 8.20 2kk0A12 HIS 3 HA 0.11 0.11 0.62 -0.75 4.63 4.71 2kk0A12 HIS 3 HB2 0.06 0.03 0.05 -0.04 3.26 3.37 2kk0A12 HIS 3 HB3 0.11 -0.04 0.04 -0.04 3.20 3.26 2kk0A12 HIS 3 HD2 0.06 0.09 0.10 -0.04 6.97 7.17 2kk0A12 HIS 3 HE1 0.05 0.01 -0.03 -0.04 7.75 7.73 2kk0A12 HIS 4 H 0.27 0.14 0.11 -0.55 8.41 8.39 2kk0A12 HIS 4 HA 0.04 0.18 0.97 -0.75 4.63 5.07 2kk0A12 HIS 4 HB2 0.04 0.05 -0.22 -0.04 3.26 3.10 2kk0A12 HIS 4 HB3 0.02 -0.01 0.13 -0.04 3.20 3.30 2kk0A12 HIS 4 HD2 0.03 0.00 -0.06 -0.04 6.97 6.90 2kk0A12 HIS 4 HE1 0.05 0.02 -0.02 -0.04 7.75 7.76 2kk0A12 HIS 5 H -0.13 0.49 0.35 -0.55 8.41 8.57 2kk0A12 HIS 5 HA -0.19 -0.04 0.40 -0.75 4.63 4.04 2kk0A12 HIS 5 HB2 0.02 -0.07 -0.22 -0.04 3.26 2.95 2kk0A12 HIS 5 HB3 -0.19 0.15 0.08 -0.04 3.20 3.19 2kk0A12 HIS 5 HD2 -0.03 -0.06 0.05 -0.04 6.97 6.88 2kk0A12 HIS 5 HE1 -0.12 -0.02 0.09 -0.04 7.75 7.66 2kk0A12 HIS 6 H -0.07 0.21 -0.04 -0.55 8.41 7.97 2kk0A12 HIS 6 HA -0.03 0.23 0.77 -0.75 4.63 4.84 2kk0A12 HIS 6 HB2 -0.14 -0.10 -0.11 -0.04 3.26 2.88 2kk0A12 HIS 6 HB3 -0.28 -0.02 0.03 -0.04 3.20 2.89 2kk0A12 HIS 6 HD2 0.06 -0.15 -0.10 -0.04 6.97 6.74 2kk0A12 HIS 6 HE1 0.01 -0.03 0.02 -0.04 7.75 7.70 2kk0A12 HIS 7 H -0.40 0.25 0.13 -0.55 8.41 7.84 2kk0A12 HIS 7 HA -0.18 0.10 0.93 -0.75 4.63 4.72 2kk0A12 HIS 7 HB2 -0.09 0.06 -0.02 -0.04 3.26 3.18 2kk0A12 HIS 7 HB3 -0.13 0.02 -0.16 -0.04 3.20 2.89 2kk0A12 HIS 7 HD2 -0.06 0.04 -0.02 -0.04 6.97 6.89 2kk0A12 HIS 7 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 2kk0A12 HIS 8 H -0.05 0.14 0.15 -0.55 8.41 8.11 2kk0A12 HIS 8 HA -0.05 0.20 0.81 -0.75 4.63 4.83 2kk0A12 HIS 8 HB2 -0.06 0.00 0.03 -0.04 3.26 3.19 2kk0A12 HIS 8 HB3 -0.05 -0.06 0.15 -0.04 3.20 3.20 2kk0A12 HIS 8 HD2 -0.12 0.06 0.05 -0.04 6.97 6.91 2kk0A12 HIS 8 HE1 -0.15 -0.00 -0.08 -0.04 7.75 7.47 2kk0A12 SER 9 H 0.09 0.09 0.12 -0.55 8.46 8.21 2kk0A12 SER 9 HA 0.05 0.09 0.49 -0.75 4.49 4.37 2kk0A12 SER 9 HB2 0.06 0.00 0.14 -0.04 3.95 4.11 2kk0A12 SER 9 HB3 0.05 0.01 0.11 -0.04 3.93 4.06 2kk0A12 HIS 10 H 0.17 0.09 0.15 -0.55 8.41 8.27 2kk0A12 HIS 10 HA 0.03 0.07 0.54 -0.75 4.63 4.51 2kk0A12 HIS 10 HB2 -0.00 -0.01 0.11 -0.04 3.26 3.32 2kk0A12 HIS 10 HB3 -0.01 0.06 0.03 -0.04 3.20 3.24 2kk0A12 HIS 10 HD2 0.02 -0.01 0.04 -0.04 6.97 6.97 2kk0A12 HIS 10 HE1 0.02 -0.01 0.00 -0.04 7.75 7.72 2kk0A12 MET 11 H 0.09 0.06 0.16 -0.55 8.47 8.23 2kk0A12 MET 11 HA 0.04 0.24 0.77 -0.75 4.52 4.82 2kk0A12 MET 11 HB2 0.04 -0.11 -0.01 -0.04 2.15 2.04 2kk0A12 MET 11 HB3 0.03 0.09 0.02 -0.04 2.03 2.14 2kk0A12 MET 11 HG2 0.01 0.07 -0.11 -0.04 2.63 2.56 2kk0A12 MET 11 HG3 0.02 0.00 -0.09 -0.04 2.56 2.45 2kk0A12 MET 11 HE3 0.02 0.02 -0.03 -0.04 2.10 2.06 2kk0A12 PRO 12 HA 0.05 0.03 0.47 -0.51 4.44 4.48 2kk0A12 PRO 12 HB2 0.20 0.08 0.14 -0.04 2.28 2.65 2kk0A12 PRO 12 HB3 0.15 0.02 0.11 -0.04 2.02 2.26 2kk0A12 PRO 12 HG2 0.05 0.03 0.14 -0.04 2.03 2.21 2kk0A12 PRO 12 HG3 0.07 0.05 0.10 -0.04 2.03 2.20 2kk0A12 PRO 12 HD2 0.04 0.07 0.18 -0.04 3.68 3.92 2kk0A12 PRO 12 HD3 0.04 0.16 0.17 -0.04 3.65 3.98 2kk0A12 ASP 13 H 0.03 0.19 0.26 -0.55 8.40 8.33 2kk0A12 ASP 13 HA -0.04 0.20 0.54 -0.75 4.63 4.57 2kk0A12 ASP 13 HB2 0.04 -0.07 0.05 -0.04 2.71 2.70 2kk0A12 ASP 13 HB3 0.08 -0.09 0.01 -0.04 2.70 2.66 2kk0A12 HIS 14 H 0.11 0.31 0.11 -0.55 8.41 8.40 2kk0A12 HIS 14 HA 0.26 0.23 0.77 -0.75 4.63 5.13 2kk0A12 HIS 14 HB2 0.01 -0.05 0.13 -0.04 3.26 3.31 2kk0A12 HIS 14 HB3 -0.03 -0.01 0.15 -0.04 3.20 3.27 2kk0A12 HIS 14 HD2 -0.09 -0.01 0.01 -0.04 6.97 6.83 2kk0A12 HIS 14 HE1 0.01 -0.02 0.01 -0.04 7.75 7.71 2kk0A12 GLY 15 H 0.10 -0.06 -0.13 -0.55 8.43 7.79 2kk0A12 GLY 15 HA2 -0.10 0.07 0.50 -0.51 4.01 3.97 2kk0A12 GLY 15 HA3 0.07 -0.01 0.22 -0.51 4.01 3.79 2kk0A12 ASP 16 H -0.05 -0.07 -0.24 -0.55 8.40 7.49 2kk0A12 ASP 16 HA -0.15 0.15 0.47 -0.75 4.63 4.35 2kk0A12 ASP 16 HB2 -0.82 0.10 -0.06 -0.04 2.71 1.88 2kk0A12 ASP 16 HB3 -0.62 -0.06 0.11 -0.04 2.70 2.09 2kk0A12 TRP 17 H -0.38 0.10 0.03 -0.55 7.97 7.17 2kk0A12 TRP 17 HA -0.02 -0.02 0.34 -0.75 4.62 4.16 2kk0A12 TRP 17 HB2 -0.05 0.20 0.14 -0.04 3.23 3.48 2kk0A12 TRP 17 HB3 -0.02 -0.05 0.02 -0.04 3.23 3.14 2kk0A12 TRP 17 HD1 -0.05 0.15 -0.32 -0.04 7.22 6.96 2kk0A12 TRP 17 HE1 -0.11 0.40 -0.04 -0.04 10.20 10.41 2kk0A12 TRP 17 HE3 -0.01 -0.00 0.01 -0.04 7.59 7.54 2kk0A12 TRP 17 HZ2 -0.05 0.00 -0.04 -0.04 7.44 7.31 2kk0A12 TRP 17 HZ3 -0.01 -0.01 -0.01 -0.04 7.13 7.06 2kk0A12 TRP 17 HH2 -0.02 -0.01 -0.01 -0.04 7.19 7.10 2kk0A12 THR 18 H 0.07 0.65 -0.80 -0.55 8.28 7.65 2kk0A12 THR 18 HA 0.01 -0.06 0.41 -0.75 4.39 4.00 2kk0A12 THR 18 HB -0.37 -0.09 0.11 -0.04 4.32 3.92 2kk0A12 THR 18 HG23 -0.31 0.02 0.09 -0.04 1.22 0.98 2kk0A12 TYR 19 H -0.01 0.01 0.14 -0.55 8.29 7.89 2kk0A12 TYR 19 HA 0.05 0.06 0.43 -0.75 4.56 4.34 2kk0A12 TYR 19 HB2 0.04 -0.09 0.09 -0.04 3.06 3.05 2kk0A12 TYR 19 HB3 0.04 0.03 0.13 -0.04 2.98 3.15 2kk0A12 TYR 19 HD2 0.05 -0.09 -0.09 -0.04 7.15 6.98 2kk0A12 TYR 19 HE2 0.06 0.02 -0.22 -0.04 6.85 6.67 2kk0A12 GLU 20 H 0.17 0.06 0.13 -0.55 8.60 8.41 2kk0A12 GLU 20 HA 0.05 0.08 0.24 -0.75 4.29 3.90 2kk0A12 GLU 20 HB2 0.05 0.01 0.11 -0.04 2.09 2.22 2kk0A12 GLU 20 HB3 0.08 -0.07 0.10 -0.04 1.99 2.06 2kk0A12 GLU 20 HG2 0.03 -0.01 -0.04 -0.04 2.34 2.27 2kk0A12 GLU 20 HG3 0.03 0.01 -0.27 -0.04 2.34 2.07 2kk0A12 GLU 21 H 0.31 -0.08 -0.24 -0.55 8.60 8.05 2kk0A12 GLU 21 HA 0.06 0.03 0.34 -0.75 4.29 3.95 2kk0A12 GLU 21 HB2 0.11 -0.05 0.06 -0.04 2.09 2.17 2kk0A12 GLU 21 HB3 0.39 -0.03 -0.07 -0.04 1.99 2.24 2kk0A12 GLU 21 HG2 0.04 -0.03 -0.01 -0.04 2.34 2.30 2kk0A12 GLU 21 HG3 0.10 0.15 -0.01 -0.04 2.34 2.53 2kk0A12 GLN 22 H -0.06 0.07 0.21 -0.55 8.47 8.14 2kk0A12 GLN 22 HA -0.32 0.12 0.52 -0.75 4.36 3.93 2kk0A12 GLN 22 HB2 -0.35 -0.07 0.01 -0.04 2.15 1.71 2kk0A12 GLN 22 HB3 -0.43 0.20 0.15 -0.04 2.02 1.89 2kk0A12 GLN 22 HG2 -0.13 -0.01 0.19 -0.04 2.40 2.41 2kk0A12 GLN 22 HG3 -0.04 -0.06 0.11 -0.04 2.39 2.36 2kk0A12 GLN 22 HE21 -0.35 -0.05 0.04 -0.04 6.97 6.57 2kk0A12 GLN 22 HE22 -0.34 0.13 0.10 -0.04 7.69 7.54 2kk0A12 PHE 23 H -0.61 0.17 0.27 -0.55 8.34 7.61 2kk0A12 PHE 23 HA 0.06 0.11 0.44 -0.75 4.62 4.46 2kk0A12 PHE 23 HB2 -0.08 -0.12 0.11 -0.04 3.15 3.01 2kk0A12 PHE 23 HB3 -0.47 0.16 0.15 -0.04 3.06 2.86 2kk0A12 PHE 23 HD2 -0.10 -0.03 0.03 -0.04 7.28 7.14 2kk0A12 PHE 23 HE2 -0.02 -0.00 0.07 -0.04 7.38 7.39 2kk0A12 PHE 23 HZ -0.01 -0.00 0.03 -0.04 7.32 7.30 2kk0A12 LYS 24 H 0.31 0.20 0.18 -0.55 8.42 8.56 2kk0A12 LYS 24 HA 0.23 0.10 0.19 -0.75 4.32 4.09 2kk0A12 LYS 24 HB2 0.14 0.06 0.15 -0.04 1.87 2.19 2kk0A12 LYS 24 HB3 0.15 0.03 0.05 -0.04 1.79 1.98 2kk0A12 LYS 24 HG2 0.06 0.06 0.01 -0.04 1.46 1.55 2kk0A12 LYS 24 HG3 0.13 -0.09 0.05 -0.04 1.46 1.50 2kk0A12 LYS 24 HD2 -0.06 0.02 0.01 -0.04 1.69 1.61 2kk0A12 LYS 24 HD3 -0.13 -0.03 0.05 -0.04 1.68 1.53 2kk0A12 LYS 24 HE2 0.01 0.00 0.04 -0.04 2.99 3.01 2kk0A12 LYS 24 HE3 -0.02 0.02 0.02 -0.04 2.99 2.97 2kk0A12 GLN 25 H 0.42 0.11 -0.61 -0.55 8.47 7.84 2kk0A12 GLN 25 HA 0.16 0.08 0.23 -0.75 4.36 4.07 2kk0A12 GLN 25 HB2 0.23 0.04 0.06 -0.04 2.15 2.44 2kk0A12 GLN 25 HB3 0.56 0.01 0.04 -0.04 2.02 2.59 2kk0A12 GLN 25 HG2 0.16 0.00 -0.04 -0.04 2.40 2.49 2kk0A12 GLN 25 HG3 0.16 -0.02 -0.25 -0.04 2.39 2.24 2kk0A12 GLN 25 HE21 0.08 -0.09 0.01 -0.04 6.97 6.93 2kk0A12 GLN 25 HE22 0.05 0.09 -0.05 -0.04 7.69 7.73 2kk0A12 LEU 26 H 0.14 0.32 -0.16 -0.55 8.37 8.13 2kk0A12 LEU 26 HA 0.04 0.02 0.38 -0.75 4.35 4.03 2kk0A12 LEU 26 HB2 -0.03 0.10 0.03 -0.04 1.64 1.71 2kk0A12 LEU 26 HB3 -0.05 -0.06 0.04 -0.04 1.64 1.53 2kk0A12 LEU 26 HG -0.11 0.05 0.05 -0.04 1.64 1.59 2kk0A12 LEU 26 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 2kk0A12 LEU 26 HD23 0.04 -0.02 0.01 -0.04 0.89 0.89 2kk0A12 TYR 27 H 0.30 0.34 -0.31 -0.55 8.29 8.07 2kk0A12 TYR 27 HA 0.02 0.02 0.54 -0.75 4.56 4.39 2kk0A12 TYR 27 HB2 0.06 0.18 0.14 -0.04 3.06 3.40 2kk0A12 TYR 27 HB3 0.04 -0.03 0.05 -0.04 2.98 3.00 2kk0A12 TYR 27 HD2 0.07 -0.01 -0.01 -0.04 7.15 7.15 2kk0A12 TYR 27 HE2 0.09 0.06 -0.04 -0.04 6.85 6.92 2kk0A12 GLU 28 H 0.15 0.39 -0.16 -0.55 8.60 8.44 2kk0A12 GLU 28 HA 0.06 0.06 0.39 -0.75 4.29 4.04 2kk0A12 GLU 28 HB2 0.08 0.07 0.05 -0.04 2.09 2.24 2kk0A12 GLU 28 HB3 0.04 0.01 0.10 -0.04 1.99 2.10 2kk0A12 GLU 28 HG2 0.07 -0.00 -0.05 -0.04 2.34 2.32 2kk0A12 GLU 28 HG3 0.12 0.11 -0.09 -0.04 2.34 2.44 2kk0A12 LEU 29 H -0.00 0.15 -0.74 -0.55 8.37 7.23 2kk0A12 LEU 29 HA -0.01 0.10 0.29 -0.75 4.35 3.98 2kk0A12 LEU 29 HB2 -0.13 -0.04 0.12 -0.04 1.64 1.55 2kk0A12 LEU 29 HB3 -0.05 -0.02 0.01 -0.04 1.64 1.53 2kk0A12 LEU 29 HG 0.01 0.15 0.13 -0.04 1.64 1.88 2kk0A12 LEU 29 HD13 0.03 -0.04 0.05 -0.04 0.93 0.94 2kk0A12 LEU 29 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 2kk0A12 ASP 30 H -0.16 0.09 -0.02 -0.55 8.40 7.76 2kk0A12 ASP 30 HA -0.13 0.23 0.60 -0.75 4.63 4.57 2kk0A12 ASP 30 HB2 -0.33 -0.09 0.16 -0.04 2.71 2.42 2kk0A12 ASP 30 HB3 -0.26 0.02 0.06 -0.04 2.70 2.47 2kk0A12 GLY 31 H -0.07 0.14 0.00 -0.55 8.43 7.96 2kk0A12 GLY 31 HA2 -0.01 0.04 0.29 -0.51 4.01 3.82 2kk0A12 GLY 31 HA3 -0.02 0.16 0.57 -0.51 4.01 4.20 2kk0A12 ASP 32 H -0.10 -0.09 -0.33 -0.55 8.40 7.33 2kk0A12 ASP 32 HA -0.02 0.25 0.51 -0.75 4.63 4.62 2kk0A12 ASP 32 HB2 -0.08 0.16 -0.01 -0.04 2.71 2.73 2kk0A12 ASP 32 HB3 -0.11 -0.16 0.05 -0.04 2.70 2.44 2kk0A12 PRO 33 HA 0.02 0.13 0.50 -0.51 4.44 4.58 2kk0A12 PRO 33 HB2 0.02 0.05 0.01 -0.04 2.28 2.32 2kk0A12 PRO 33 HB3 0.02 0.09 0.13 -0.04 2.02 2.22 2kk0A12 PRO 33 HG2 0.02 -0.06 0.15 -0.04 2.03 2.10 2kk0A12 PRO 33 HG3 0.01 0.12 0.11 -0.04 2.03 2.23 2kk0A12 PRO 33 HD2 -0.00 0.09 0.26 -0.04 3.68 3.99 2kk0A12 PRO 33 HD3 0.00 0.25 0.20 -0.04 3.65 4.06 2kk0A12 LYS 34 H 0.03 0.19 -0.06 -0.55 8.42 8.03 2kk0A12 LYS 34 HA 0.07 0.11 0.37 -0.75 4.32 4.11 2kk0A12 LYS 34 HB2 0.07 0.00 0.01 -0.04 1.87 1.92 2kk0A12 LYS 34 HB3 0.11 0.04 0.05 -0.04 1.79 1.95 2kk0A12 LYS 34 HG2 0.05 0.04 0.02 -0.04 1.46 1.54 2kk0A12 LYS 34 HG3 0.04 -0.04 0.07 -0.04 1.46 1.49 2kk0A12 LYS 34 HD2 0.06 0.03 0.00 -0.04 1.69 1.75 2kk0A12 LYS 34 HD3 0.04 0.04 0.01 -0.04 1.68 1.73 2kk0A12 LYS 34 HE2 0.07 -0.02 -0.01 -0.04 2.99 2.98 2kk0A12 LYS 34 HE3 0.05 0.06 -0.00 -0.04 2.99 3.05 2kk0A12 ARG 35 H -0.00 0.06 -0.62 -0.55 8.46 7.35 2kk0A12 ARG 35 HA -0.04 0.04 0.33 -0.75 4.34 3.91 2kk0A12 ARG 35 HB2 -0.28 -0.08 0.12 -0.04 1.90 1.61 2kk0A12 ARG 35 HB3 -0.07 0.56 0.17 -0.04 1.80 2.42 2kk0A12 ARG 35 HG2 -0.05 0.04 -0.29 -0.04 1.67 1.33 2kk0A12 ARG 35 HG3 -0.28 -0.03 0.04 -0.04 1.67 1.35 2kk0A12 ARG 35 HD2 -0.01 0.46 0.22 -0.04 3.22 3.85 2kk0A12 ARG 35 HD3 -0.13 -0.43 0.19 -0.04 3.22 2.81 2kk0A12 LYS 36 H 0.06 0.36 -0.07 -0.55 8.42 8.21 2kk0A12 LYS 36 HA 0.16 0.02 0.33 -0.75 4.32 4.07 2kk0A12 LYS 36 HB2 0.28 -0.00 0.10 -0.04 1.87 2.20 2kk0A12 LYS 36 HB3 0.17 0.05 0.13 -0.04 1.79 2.09 2kk0A12 LYS 36 HG2 0.10 0.02 -0.29 -0.04 1.46 1.25 2kk0A12 LYS 36 HG3 0.09 0.01 -0.02 -0.04 1.46 1.50 2kk0A12 LYS 36 HD2 0.07 0.05 0.13 -0.04 1.69 1.90 2kk0A12 LYS 36 HD3 0.06 -0.00 0.06 -0.04 1.68 1.75 2kk0A12 LYS 36 HE2 0.07 -0.03 0.05 -0.04 2.99 3.04 2kk0A12 LYS 36 HE3 0.04 -0.01 0.09 -0.04 2.99 3.07 2kk0A12 GLU 37 H 0.09 0.21 -0.41 -0.55 8.60 7.94 2kk0A12 GLU 37 HA 0.07 0.04 0.51 -0.75 4.29 4.15 2kk0A12 GLU 37 HB2 0.09 0.16 0.17 -0.04 2.09 2.47 2kk0A12 GLU 37 HB3 0.06 -0.00 0.02 -0.04 1.99 2.03 2kk0A12 GLU 37 HG2 0.05 -0.01 0.02 -0.04 2.34 2.37 2kk0A12 GLU 37 HG3 0.06 0.06 0.05 -0.04 2.34 2.48 2kk0A12 PHE 38 H 0.21 0.69 0.05 -0.55 8.34 8.73 2kk0A12 PHE 38 HA -0.04 0.03 0.41 -0.75 4.62 4.28 2kk0A12 PHE 38 HB2 0.08 0.02 0.10 -0.04 3.15 3.31 2kk0A12 PHE 38 HB3 0.11 0.10 0.20 -0.04 3.06 3.43 2kk0A12 PHE 38 HD2 -0.11 0.01 -0.12 -0.04 7.28 7.02 2kk0A12 PHE 38 HE2 -0.51 -0.01 -0.08 -0.04 7.38 6.73 2kk0A12 PHE 38 HZ -1.30 -0.01 -0.03 -0.04 7.32 5.94 2kk0A12 LEU 39 H 0.08 0.55 -0.12 -0.55 8.37 8.34 2kk0A12 LEU 39 HA -0.61 0.01 0.42 -0.75 4.35 3.41 2kk0A12 LEU 39 HB2 -0.23 0.09 0.10 -0.04 1.64 1.55 2kk0A12 LEU 39 HB3 -0.49 -0.03 -0.00 -0.04 1.64 1.08 2kk0A12 LEU 39 HG -0.01 0.15 0.04 -0.04 1.64 1.78 2kk0A12 LEU 39 HD13 -0.56 0.02 -0.17 -0.04 0.93 0.18 2kk0A12 LEU 39 HD23 -0.05 -0.03 -0.03 -0.04 0.89 0.74 2kk0A12 ASP 40 H 0.01 0.57 -0.13 -0.55 8.40 8.30 2kk0A12 ASP 40 HA 0.19 -0.01 0.42 -0.75 4.63 4.47 2kk0A12 ASP 40 HB2 0.16 0.11 0.19 -0.04 2.71 3.12 2kk0A12 ASP 40 HB3 0.06 0.02 0.23 -0.04 2.70 2.97 2kk0A12 ASP 41 H -0.04 0.72 0.01 -0.55 8.40 8.54 2kk0A12 ASP 41 HA 0.03 0.00 0.48 -0.75 4.63 4.39 2kk0A12 ASP 41 HB2 -0.06 0.14 0.15 -0.04 2.71 2.90 2kk0A12 ASP 41 HB3 0.00 -0.02 0.00 -0.04 2.70 2.64 2kk0A12 LEU 42 H -0.39 0.47 -0.28 -0.55 8.37 7.63 2kk0A12 LEU 42 HA -0.20 -0.00 0.44 -0.75 4.35 3.84 2kk0A12 LEU 42 HB2 -1.34 0.04 0.14 -0.04 1.64 0.44 2kk0A12 LEU 42 HB3 -0.93 0.09 0.28 -0.04 1.64 1.04 2kk0A12 LEU 42 HG -0.40 0.03 -0.24 -0.04 1.64 0.99 2kk0A12 LEU 42 HD13 -0.48 0.00 -0.01 -0.04 0.93 0.40 2kk0A12 LEU 42 HD23 -0.57 -0.04 -0.06 -0.04 0.89 0.18 2kk0A12 PHE 43 H -0.44 0.71 0.06 -0.55 8.34 8.12 2kk0A12 PHE 43 HA 0.01 0.03 0.39 -0.75 4.62 4.30 2kk0A12 PHE 43 HB2 0.03 0.06 0.18 -0.04 3.15 3.39 2kk0A12 PHE 43 HB3 0.02 -0.06 0.10 -0.04 3.06 3.08 2kk0A12 PHE 43 HD2 0.03 -0.00 -0.03 -0.04 7.28 7.24 2kk0A12 PHE 43 HE2 -0.19 -0.05 -0.04 -0.04 7.38 7.07 2kk0A12 PHE 43 HZ -0.18 -0.09 -0.01 -0.04 7.32 6.99 2kk0A12 SER 44 H 0.14 0.61 -0.07 -0.55 8.46 8.59 2kk0A12 SER 44 HA 0.10 -0.01 0.41 -0.75 4.49 4.23 2kk0A12 SER 44 HB2 0.10 0.06 0.14 -0.04 3.95 4.21 2kk0A12 SER 44 HB3 0.08 -0.05 0.04 -0.04 3.93 3.96 2kk0A12 PHE 45 H 0.21 0.56 -0.16 -0.55 8.34 8.39 2kk0A12 PHE 45 HA 0.01 -0.01 0.41 -0.75 4.62 4.28 2kk0A12 PHE 45 HB2 0.01 -0.01 0.16 -0.04 3.15 3.26 2kk0A12 PHE 45 HB3 0.04 0.12 0.25 -0.04 3.06 3.43 2kk0A12 PHE 45 HD2 0.01 0.01 -0.04 -0.04 7.28 7.22 2kk0A12 PHE 45 HE2 -0.03 -0.06 -0.14 -0.04 7.38 7.11 2kk0A12 PHE 45 HZ -0.05 0.00 -0.03 -0.04 7.32 7.21 2kk0A12 MET 46 H 0.19 0.53 -0.01 -0.55 8.47 8.63 2kk0A12 MET 46 HA -0.25 0.01 0.44 -0.75 4.52 3.97 2kk0A12 MET 46 HB2 0.05 0.06 0.16 -0.04 2.15 2.38 2kk0A12 MET 46 HB3 0.15 -0.04 0.18 -0.04 2.03 2.28 2kk0A12 MET 46 HG2 0.17 0.21 0.25 -0.04 2.63 3.22 2kk0A12 MET 46 HG3 0.14 0.14 0.10 -0.04 2.56 2.89 2kk0A12 MET 46 HE3 0.19 0.03 -0.07 -0.04 2.10 2.20 2kk0A12 GLN 47 H 0.06 0.50 -0.20 -0.55 8.47 8.28 2kk0A12 GLN 47 HA 0.02 -0.05 -0.05 -0.75 4.36 3.52 2kk0A12 GLN 47 HB2 0.07 0.03 0.16 -0.04 2.15 2.36 2kk0A12 GLN 47 HB3 0.05 0.07 0.19 -0.04 2.02 2.29 2kk0A12 GLN 47 HG2 0.01 0.02 -0.22 -0.04 2.40 2.18 2kk0A12 GLN 47 HG3 0.02 -0.08 0.01 -0.04 2.39 2.29 2kk0A12 GLN 47 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 2kk0A12 GLN 47 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.61 2kk0A12 LYS 48 H -0.03 0.63 -0.14 -0.55 8.42 8.33 2kk0A12 LYS 48 HA -0.03 0.00 0.38 -0.75 4.32 3.92 2kk0A12 LYS 48 HB2 -0.06 0.15 0.14 -0.04 1.87 2.06 2kk0A12 LYS 48 HB3 -0.04 -0.07 0.09 -0.04 1.79 1.73 2kk0A12 LYS 48 HG2 0.00 -0.08 0.04 -0.04 1.46 1.39 2kk0A12 LYS 48 HG3 0.01 0.16 0.12 -0.04 1.46 1.71 2kk0A12 LYS 48 HD2 0.04 0.02 -0.05 -0.04 1.69 1.65 2kk0A12 LYS 48 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 2kk0A12 LYS 48 HE2 0.04 -0.02 -0.00 -0.04 2.99 2.96 2kk0A12 LYS 48 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.93 2kk0A12 ARG 49 H -0.17 0.30 -0.48 -0.55 8.46 7.57 2kk0A12 ARG 49 HA -0.11 0.10 0.75 -0.75 4.34 4.33 2kk0A12 ARG 49 HB2 -0.17 -0.07 0.17 -0.04 1.90 1.78 2kk0A12 ARG 49 HB3 -0.39 0.03 0.09 -0.04 1.80 1.49 2kk0A12 ARG 49 HG2 -0.23 0.17 0.19 -0.04 1.67 1.76 2kk0A12 ARG 49 HG3 -0.12 -0.03 -0.17 -0.04 1.67 1.30 2kk0A12 ARG 49 HD2 -0.53 -0.03 -0.03 -0.04 3.22 2.59 2kk0A12 ARG 49 HD3 -0.12 0.00 0.03 -0.04 3.22 3.10 2kk0A12 GLY 50 H -0.06 0.36 -0.43 -0.55 8.43 7.76 2kk0A12 GLY 50 HA2 -0.03 -0.02 0.26 -0.51 4.01 3.71 2kk0A12 GLY 50 HA3 -0.04 0.11 0.70 -0.51 4.01 4.27 2kk0A12 THR 51 H -0.04 0.53 0.02 -0.55 8.28 8.24 2kk0A12 THR 51 HA -0.00 0.15 0.84 -0.75 4.39 4.63 2kk0A12 THR 51 HB -0.03 0.01 -0.06 -0.04 4.32 4.20 2kk0A12 THR 51 HG23 -0.02 -0.02 0.05 -0.04 1.22 1.19 2kk0A12 PRO 52 HA 0.05 0.09 0.59 -0.51 4.44 4.67 2kk0A12 PRO 52 HB2 0.01 -0.02 -0.09 -0.04 2.28 2.14 2kk0A12 PRO 52 HB3 0.02 0.04 0.06 -0.04 2.02 2.09 2kk0A12 PRO 52 HG2 0.01 -0.03 0.00 -0.04 2.03 1.97 2kk0A12 PRO 52 HG3 0.01 0.05 0.00 -0.04 2.03 2.05 2kk0A12 PRO 52 HD2 0.01 0.11 0.15 -0.04 3.68 3.91 2kk0A12 PRO 52 HD3 0.00 0.18 -0.14 -0.04 3.65 3.66 2kk0A12 VAL 53 H 0.01 0.15 0.10 -0.55 8.24 7.95 2kk0A12 VAL 53 HA 0.07 0.18 0.76 -0.75 4.13 4.38 2kk0A12 VAL 53 HB -0.37 -0.05 0.18 -0.04 2.12 1.84 2kk0A12 VAL 53 HG13 -0.31 0.01 -0.21 -0.04 0.97 0.42 2kk0A12 VAL 53 HG23 0.32 0.02 -0.05 -0.04 0.95 1.19 2kk0A12 ASN 54 H -0.00 0.23 0.05 -0.55 8.53 8.25 2kk0A12 ASN 54 HA -0.08 0.06 0.86 -0.75 4.76 4.86 2kk0A12 ASN 54 HB2 -0.00 -0.09 0.13 -0.04 2.88 2.88 2kk0A12 ASN 54 HB3 -0.01 0.12 -0.04 -0.04 2.79 2.83 2kk0A12 ASN 54 HD21 0.01 -0.01 -0.08 -0.04 7.03 6.91 2kk0A12 ASN 54 HD22 0.00 0.00 -0.08 -0.04 7.74 7.62 2kk0A12 ARG 55 H -0.01 0.05 0.12 -0.55 8.46 8.06 2kk0A12 ARG 55 HA -0.02 0.23 0.82 -0.75 4.34 4.61 2kk0A12 ARG 55 HB2 0.02 -0.04 0.10 -0.04 1.90 1.93 2kk0A12 ARG 55 HB3 0.02 0.02 -0.05 -0.04 1.80 1.74 2kk0A12 ARG 55 HG2 0.00 -0.05 -0.04 -0.04 1.67 1.54 2kk0A12 ARG 55 HG3 -0.01 -0.03 -0.02 -0.04 1.67 1.57 2kk0A12 ARG 55 HD2 -0.00 -0.05 -0.08 -0.04 3.22 3.05 2kk0A12 ARG 55 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.12 2kk0A12 ILE 56 H -0.05 0.20 0.12 -0.55 8.25 7.96 2kk0A12 ILE 56 HA -0.30 0.14 0.54 -0.75 4.18 3.81 2kk0A12 ILE 56 HB -0.27 -0.02 0.13 -0.04 1.89 1.69 2kk0A12 ILE 56 HG12 -0.44 0.02 -0.09 -0.04 1.49 0.95 2kk0A12 ILE 56 HG13 -0.54 0.11 -0.05 -0.04 1.21 0.69 2kk0A12 ILE 56 HG23 -0.15 0.01 -0.00 -0.04 0.93 0.74 2kk0A12 ILE 56 HD13 -1.28 -0.04 0.06 -0.04 0.88 -0.42 2kk0A12 PRO 57 HA 0.08 0.05 0.35 -0.51 4.44 4.41 2kk0A12 PRO 57 HB2 0.09 -0.00 -0.07 -0.04 2.28 2.25 2kk0A12 PRO 57 HB3 0.17 0.05 0.11 -0.04 2.02 2.30 2kk0A12 PRO 57 HG2 -0.04 0.02 0.10 -0.04 2.03 2.07 2kk0A12 PRO 57 HG3 -0.05 0.04 0.05 -0.04 2.03 2.04 2kk0A12 PRO 57 HD2 -0.37 0.04 0.25 -0.04 3.68 3.55 2kk0A12 PRO 57 HD3 -0.58 0.23 0.21 -0.04 3.65 3.48 2kk0A12 ILE 58 H 0.09 0.17 0.19 -0.55 8.25 8.14 2kk0A12 ILE 58 HA 0.11 0.18 0.95 -0.75 4.18 4.67 2kk0A12 ILE 58 HB 0.09 -0.02 0.06 -0.04 1.89 1.98 2kk0A12 ILE 58 HG12 0.10 0.16 -0.14 -0.04 1.49 1.57 2kk0A12 ILE 58 HG13 0.08 -0.14 -0.06 -0.04 1.21 1.05 2kk0A12 ILE 58 HG23 0.10 0.01 -0.21 -0.04 0.93 0.79 2kk0A12 ILE 58 HD13 0.17 0.03 -0.21 -0.04 0.88 0.83 2kk0A12 MET 59 H 0.10 0.81 0.16 -0.55 8.47 8.99 2kk0A12 MET 59 HA 0.07 0.02 0.54 -0.75 4.52 4.40 2kk0A12 MET 59 HB2 0.07 0.07 -0.17 -0.04 2.15 2.08 2kk0A12 MET 59 HB3 0.08 0.04 -0.10 -0.04 2.03 2.01 2kk0A12 MET 59 HG2 0.06 -0.00 -0.07 -0.04 2.63 2.58 2kk0A12 MET 59 HG3 0.06 0.06 -0.20 -0.04 2.56 2.44 2kk0A12 MET 59 HE3 0.02 0.04 0.04 -0.04 2.10 2.15 2kk0A12 ALA 60 H 0.06 0.14 0.12 -0.55 8.40 8.17 2kk0A12 ALA 60 HA 0.06 0.04 0.34 -0.75 4.34 4.03 2kk0A12 ALA 60 HB3 0.07 0.08 0.07 -0.04 1.41 1.59 2kk0A12 LYS 61 H 0.08 0.02 -0.18 -0.55 8.42 7.78 2kk0A12 LYS 61 HA 0.08 -0.05 0.23 -0.75 4.32 3.82 2kk0A12 LYS 61 HB2 0.11 0.30 0.09 -0.04 1.87 2.33 2kk0A12 LYS 61 HB3 0.09 0.02 0.14 -0.04 1.79 2.00 2kk0A12 LYS 61 HG2 0.06 -0.12 -0.34 -0.04 1.46 1.02 2kk0A12 LYS 61 HG3 0.06 0.06 -0.10 -0.04 1.46 1.44 2kk0A12 LYS 61 HD2 0.05 -0.10 -0.09 -0.04 1.69 1.50 2kk0A12 LYS 61 HD3 0.04 0.00 -0.09 -0.04 1.68 1.59 2kk0A12 LYS 61 HE2 -0.02 -0.04 -0.06 -0.04 2.99 2.83 2kk0A12 LYS 61 HE3 0.02 -0.07 -0.41 -0.04 2.99 2.49 2kk0A12 GLN 62 H 0.11 0.29 -0.81 -0.55 8.47 7.51 2kk0A12 GLN 62 HA 0.17 0.10 0.86 -0.75 4.36 4.74 2kk0A12 GLN 62 HB2 0.07 -0.11 0.14 -0.04 2.15 2.21 2kk0A12 GLN 62 HB3 0.09 0.05 -0.08 -0.04 2.02 2.03 2kk0A12 GLN 62 HG2 0.08 0.12 0.00 -0.04 2.40 2.56 2kk0A12 GLN 62 HG3 0.08 0.10 -0.16 -0.04 2.39 2.37 2kk0A12 GLN 62 HE21 0.07 0.13 0.03 -0.04 6.97 7.16 2kk0A12 GLN 62 HE22 0.05 0.02 0.01 -0.04 7.69 7.73 2kk0A12 VAL 63 H 0.10 0.13 0.11 -0.55 8.24 8.02 2kk0A12 VAL 63 HA 0.17 0.13 0.53 -0.75 4.13 4.21 2kk0A12 VAL 63 HB 0.27 0.02 0.06 -0.04 2.12 2.43 2kk0A12 VAL 63 HG13 0.14 -0.02 -0.08 -0.04 0.97 0.97 2kk0A12 VAL 63 HG23 0.25 0.02 -0.12 -0.04 0.95 1.05 2kk0A12 LEU 64 H 0.11 0.66 0.24 -0.55 8.37 8.84 2kk0A12 LEU 64 HA 0.10 0.14 0.70 -0.75 4.35 4.54 2kk0A12 LEU 64 HB2 0.09 -0.04 -0.28 -0.04 1.64 1.37 2kk0A12 LEU 64 HB3 0.08 0.04 -0.00 -0.04 1.64 1.72 2kk0A12 LEU 64 HG 0.13 -0.04 -0.40 -0.04 1.64 1.29 2kk0A12 LEU 64 HD13 0.11 -0.00 -0.12 -0.04 0.93 0.88 2kk0A12 LEU 64 HD23 0.13 -0.01 -0.15 -0.04 0.89 0.82 2kk0A12 ASP 65 H 0.10 0.30 0.05 -0.55 8.40 8.30 2kk0A12 ASP 65 HA 0.09 0.04 0.35 -0.75 4.63 4.36 2kk0A12 ASP 65 HB2 0.10 0.01 0.19 -0.04 2.71 2.97 2kk0A12 ASP 65 HB3 0.10 -0.10 0.09 -0.04 2.70 2.75 2kk0A12 LEU 66 H 0.08 0.34 0.35 -0.55 8.37 8.59 2kk0A12 LEU 66 HA 0.13 0.06 0.32 -0.75 4.35 4.10 2kk0A12 LEU 66 HB2 0.06 -0.05 0.14 -0.04 1.64 1.75 2kk0A12 LEU 66 HB3 0.04 0.03 -0.01 -0.04 1.64 1.65 2kk0A12 LEU 66 HG 0.00 0.16 0.15 -0.04 1.64 1.92 2kk0A12 LEU 66 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 2kk0A12 LEU 66 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 2kk0A12 PHE 67 H 0.18 0.12 -0.10 -0.55 8.34 7.98 2kk0A12 PHE 67 HA -0.08 0.10 0.35 -0.75 4.62 4.24 2kk0A12 PHE 67 HB2 -0.12 0.04 0.10 -0.04 3.15 3.12 2kk0A12 PHE 67 HB3 -0.09 -0.03 0.06 -0.04 3.06 2.97 2kk0A12 PHE 67 HD2 -0.29 0.02 -0.15 -0.04 7.28 6.82 2kk0A12 PHE 67 HE2 -0.32 0.03 -0.06 -0.04 7.38 6.99 2kk0A12 PHE 67 HZ -0.23 0.01 -0.05 -0.04 7.32 7.01 2kk0A12 MET 68 H 0.21 0.06 -0.28 -0.55 8.47 7.91 2kk0A12 MET 68 HA 0.10 0.08 0.37 -0.75 4.52 4.32 2kk0A12 MET 68 HB2 0.12 0.05 0.06 -0.04 2.15 2.34 2kk0A12 MET 68 HB3 0.09 0.09 -0.01 -0.04 2.03 2.16 2kk0A12 MET 68 HG2 0.17 -0.14 0.02 -0.04 2.63 2.63 2kk0A12 MET 68 HG3 0.09 0.12 0.02 -0.04 2.56 2.75 2kk0A12 MET 68 HE3 0.07 0.03 -0.00 -0.04 2.10 2.16 2kk0A12 LEU 69 H 0.14 0.65 -0.13 -0.55 8.37 8.49 2kk0A12 LEU 69 HA 0.14 0.02 0.31 -0.75 4.35 4.07 2kk0A12 LEU 69 HB2 0.19 0.08 -0.06 -0.04 1.64 1.80 2kk0A12 LEU 69 HB3 0.25 0.06 0.06 -0.04 1.64 1.96 2kk0A12 LEU 69 HG 0.44 -0.04 -0.22 -0.04 1.64 1.79 2kk0A12 LEU 69 HD13 0.25 -0.01 -0.10 -0.04 0.93 1.03 2kk0A12 LEU 69 HD23 0.33 0.00 -0.12 -0.04 0.89 1.06 2kk0A12 TYR 70 H 0.25 0.61 -0.21 -0.55 8.29 8.38 2kk0A12 TYR 70 HA 0.40 -0.05 0.39 -0.75 4.56 4.55 2kk0A12 TYR 70 HB2 0.10 -0.00 0.09 -0.04 3.06 3.21 2kk0A12 TYR 70 HB3 -0.08 0.21 0.13 -0.04 2.98 3.21 2kk0A12 TYR 70 HD2 -0.03 0.01 -0.08 -0.04 7.15 7.02 2kk0A12 TYR 70 HE2 0.17 -0.01 -0.13 -0.04 6.85 6.84 2kk0A12 VAL 71 H 0.03 0.38 -0.23 -0.55 8.24 7.88 2kk0A12 VAL 71 HA -0.13 0.01 0.38 -0.75 4.13 3.64 2kk0A12 VAL 71 HB -0.02 0.14 0.19 -0.04 2.12 2.39 2kk0A12 VAL 71 HG13 -0.04 -0.00 -0.11 -0.04 0.97 0.78 2kk0A12 VAL 71 HG23 -0.21 0.07 0.05 -0.04 0.95 0.82 2kk0A12 LEU 72 H -0.00 0.69 -0.03 -0.55 8.37 8.47 2kk0A12 LEU 72 HA -0.06 0.04 0.24 -0.75 4.35 3.82 2kk0A12 LEU 72 HB2 0.01 0.05 0.08 -0.04 1.64 1.74 2kk0A12 LEU 72 HB3 -0.05 -0.08 -0.08 -0.04 1.64 1.39 2kk0A12 LEU 72 HG 0.03 0.05 -0.00 -0.04 1.64 1.67 2kk0A12 LEU 72 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.85 2kk0A12 LEU 72 HD23 0.02 0.02 -0.06 -0.04 0.89 0.83 2kk0A12 VAL 73 H -0.08 0.51 -0.34 -0.55 8.24 7.78 2kk0A12 VAL 73 HA -0.33 0.07 0.47 -0.75 4.13 3.58 2kk0A12 VAL 73 HB -0.23 0.10 0.06 -0.04 2.12 2.02 2kk0A12 VAL 73 HG13 -0.61 -0.05 -0.31 -0.04 0.97 -0.03 2kk0A12 VAL 73 HG23 -0.34 0.04 -0.08 -0.04 0.95 0.53 2kk0A12 THR 74 H -0.23 0.68 0.00 -0.55 8.28 8.19 2kk0A12 THR 74 HA -0.17 -0.11 0.40 -0.75 4.39 3.75 2kk0A12 THR 74 HB -0.23 0.01 0.01 -0.04 4.32 4.07 2kk0A12 THR 74 HG23 -0.68 0.01 0.05 -0.04 1.22 0.57 2kk0A12 GLU 75 H -0.15 0.62 -0.16 -0.55 8.60 8.36 2kk0A12 GLU 75 HA -0.08 0.05 0.38 -0.75 4.29 3.89 2kk0A12 GLU 75 HB2 -0.06 -0.04 0.04 -0.04 2.09 1.99 2kk0A12 GLU 75 HB3 -0.08 0.02 0.05 -0.04 1.99 1.94 2kk0A12 GLU 75 HG2 -0.10 0.10 0.02 -0.04 2.34 2.32 2kk0A12 GLU 75 HG3 -0.10 0.04 -0.30 -0.04 2.34 1.94 2kk0A12 LYS 76 H -0.15 0.19 -0.64 -0.55 8.42 7.26 2kk0A12 LYS 76 HA -0.10 0.13 0.62 -0.75 4.32 4.21 2kk0A12 LYS 76 HB2 -0.23 0.09 0.08 -0.04 1.87 1.78 2kk0A12 LYS 76 HB3 -0.18 -0.08 0.01 -0.04 1.79 1.50 2kk0A12 LYS 76 HG2 -0.15 0.17 -0.01 -0.04 1.46 1.43 2kk0A12 LYS 76 HG3 -0.22 -0.10 -0.02 -0.04 1.46 1.08 2kk0A12 LYS 76 HD2 -0.12 -0.05 -0.00 -0.04 1.69 1.47 2kk0A12 LYS 76 HD3 -0.10 0.07 -0.06 -0.04 1.68 1.55 2kk0A12 LYS 76 HE2 -0.11 -0.07 -0.05 -0.04 2.99 2.72 2kk0A12 LYS 76 HE3 -0.07 -0.02 -0.03 -0.04 2.99 2.83 2kk0A12 GLY 77 H -0.12 0.19 -0.22 -0.55 8.43 7.73 2kk0A12 GLY 77 HA2 -0.07 0.09 0.23 -0.51 4.01 3.75 2kk0A12 GLY 77 HA3 -0.08 0.16 0.86 -0.51 4.01 4.45 2kk0A12 GLY 78 H -0.14 0.38 0.12 -0.55 8.43 8.24 2kk0A12 GLY 78 HA2 -0.07 0.02 0.19 -0.51 4.01 3.65 2kk0A12 GLY 78 HA3 -0.03 0.17 0.72 -0.51 4.01 4.36 2kk0A12 LEU 79 H 0.08 0.16 0.05 -0.55 8.37 8.12 2kk0A12 LEU 79 HA -0.18 0.09 0.25 -0.75 4.35 3.76 2kk0A12 LEU 79 HB2 0.30 0.03 0.04 -0.04 1.64 1.97 2kk0A12 LEU 79 HB3 0.33 -0.06 0.09 -0.04 1.64 1.96 2kk0A12 LEU 79 HG 0.15 0.02 -0.26 -0.04 1.64 1.51 2kk0A12 LEU 79 HD13 0.17 -0.00 -0.02 -0.04 0.93 1.04 2kk0A12 LEU 79 HD23 0.24 0.03 -0.08 -0.04 0.89 1.04 2kk0A12 VAL 80 H 0.11 0.07 -0.12 -0.55 8.24 7.75 2kk0A12 VAL 80 HA 0.07 0.09 0.31 -0.75 4.13 3.85 2kk0A12 VAL 80 HB 0.05 0.03 0.00 -0.04 2.12 2.16 2kk0A12 VAL 80 HG13 0.04 0.03 -0.19 -0.04 0.97 0.80 2kk0A12 VAL 80 HG23 0.12 -0.02 0.02 -0.04 0.95 1.03 2kk0A12 GLU 81 H -0.02 0.08 -0.51 -0.55 8.60 7.61 2kk0A12 GLU 81 HA -0.03 0.06 0.29 -0.75 4.29 3.85 2kk0A12 GLU 81 HB2 -0.05 0.09 -0.12 -0.04 2.09 1.97 2kk0A12 GLU 81 HB3 -0.10 0.06 -0.35 -0.04 1.99 1.56 2kk0A12 GLU 81 HG2 -0.08 0.28 -0.00 -0.04 2.34 2.50 2kk0A12 GLU 81 HG3 -0.09 -0.07 -0.29 -0.04 2.34 1.84 2kk0A12 VAL 82 H -0.18 0.57 -0.21 -0.55 8.24 7.86 2kk0A12 VAL 82 HA -0.33 0.02 0.26 -0.75 4.13 3.33 2kk0A12 VAL 82 HB -0.65 0.07 0.02 -0.04 2.12 1.53 2kk0A12 VAL 82 HG13 -1.78 -0.03 -0.19 -0.04 0.97 -1.07 2kk0A12 VAL 82 HG23 -0.46 0.07 -0.03 -0.04 0.95 0.49 2kk0A12 ILE 83 H -0.00 0.48 -0.31 -0.55 8.25 7.87 2kk0A12 ILE 83 HA 0.45 -0.00 0.45 -0.75 4.18 4.32 2kk0A12 ILE 83 HB 0.11 0.09 0.09 -0.04 1.89 2.14 2kk0A12 ILE 83 HG12 0.44 -0.03 -0.03 -0.04 1.49 1.84 2kk0A12 ILE 83 HG13 0.31 0.21 0.02 -0.04 1.21 1.71 2kk0A12 ILE 83 HG23 0.14 -0.01 -0.24 -0.04 0.93 0.78 2kk0A12 ILE 83 HD13 0.12 -0.04 -0.11 -0.04 0.88 0.80 2kk0A12 ASN 84 H 0.02 0.48 -0.15 -0.55 8.53 8.35 2kk0A12 ASN 84 HA 0.05 0.06 0.48 -0.75 4.76 4.60 2kk0A12 ASN 84 HB2 -0.00 0.10 0.16 -0.04 2.88 3.09 2kk0A12 ASN 84 HB3 0.01 -0.03 0.02 -0.04 2.79 2.75 2kk0A12 ASN 84 HD21 0.01 -0.02 -0.12 -0.04 7.03 6.85 2kk0A12 ASN 84 HD22 0.02 -0.11 -0.10 -0.04 7.74 7.51 2kk0A12 LYS 85 H -0.03 0.42 -0.18 -0.55 8.42 8.07 2kk0A12 LYS 85 HA -0.00 0.15 0.64 -0.75 4.32 4.35 2kk0A12 LYS 85 HB2 -0.10 -0.08 0.04 -0.04 1.87 1.69 2kk0A12 LYS 85 HB3 -0.05 -0.04 0.09 -0.04 1.79 1.76 2kk0A12 LYS 85 HG2 -0.03 -0.01 -0.04 -0.04 1.46 1.33 2kk0A12 LYS 85 HG3 -0.05 0.21 0.00 -0.04 1.46 1.58 2kk0A12 LYS 85 HD2 -0.06 0.02 -0.05 -0.04 1.69 1.55 2kk0A12 LYS 85 HD3 -0.11 -0.05 -0.11 -0.04 1.68 1.37 2kk0A12 LYS 85 HE2 -0.06 0.03 0.00 -0.04 2.99 2.92 2kk0A12 LYS 85 HE3 -0.06 -0.05 0.01 -0.04 2.99 2.85 2kk0A12 LYS 86 H 0.04 0.33 -0.27 -0.55 8.42 7.96 2kk0A12 LYS 86 HA 0.28 0.02 0.33 -0.75 4.32 4.20 2kk0A12 LYS 86 HB2 0.09 0.21 -0.17 -0.04 1.87 1.95 2kk0A12 LYS 86 HB3 0.15 -0.12 0.20 -0.04 1.79 1.99 2kk0A12 LYS 86 HG2 0.12 -0.04 -0.03 -0.04 1.46 1.47 2kk0A12 LYS 86 HG3 0.17 -0.00 0.04 -0.04 1.46 1.62 2kk0A12 LYS 86 HD2 0.09 0.04 -0.50 -0.04 1.69 1.28 2kk0A12 LYS 86 HD3 0.07 0.01 -0.33 -0.04 1.68 1.39 2kk0A12 LYS 86 HE2 0.10 0.00 0.02 -0.04 2.99 3.07 2kk0A12 LYS 86 HE3 0.06 0.04 0.02 -0.04 2.99 3.08 2kk0A12 LEU 87 H -0.11 0.17 -0.50 -0.55 8.37 7.39 2kk0A12 LEU 87 HA 0.02 0.15 0.37 -0.75 4.35 4.14 2kk0A12 LEU 87 HB2 -0.05 -0.04 0.15 -0.04 1.64 1.66 2kk0A12 LEU 87 HB3 -0.06 0.16 0.01 -0.04 1.64 1.72 2kk0A12 LEU 87 HG -0.18 -0.11 0.02 -0.04 1.64 1.34 2kk0A12 LEU 87 HD13 -0.11 0.03 0.00 -0.04 0.93 0.81 2kk0A12 LEU 87 HD23 -0.31 -0.00 -0.09 -0.04 0.89 0.45 2kk0A12 TRP 88 H 0.23 0.50 -0.69 -0.55 7.97 7.46 2kk0A12 TRP 88 HA -0.02 0.04 0.18 -0.75 4.62 4.07 2kk0A12 TRP 88 HB2 -0.01 0.11 0.04 -0.04 3.23 3.32 2kk0A12 TRP 88 HB3 -0.01 -0.08 0.00 -0.04 3.23 3.10 2kk0A12 TRP 88 HD1 -0.01 0.09 -0.07 -0.04 7.22 7.19 2kk0A12 TRP 88 HE1 -0.02 0.05 -0.18 -0.04 10.20 10.01 2kk0A12 TRP 88 HE3 -0.02 -0.08 -0.06 -0.04 7.59 7.38 2kk0A12 TRP 88 HZ2 -0.09 0.03 -0.07 -0.04 7.44 7.28 2kk0A12 TRP 88 HZ3 -0.06 -0.01 -0.17 -0.04 7.13 6.85 2kk0A12 TRP 88 HH2 -0.19 -0.02 -0.15 -0.04 7.19 6.79 2kk0A12 ARG 89 H 0.13 0.21 -0.49 -0.55 8.46 7.75 2kk0A12 ARG 89 HA 0.11 0.04 0.45 -0.75 4.34 4.18 2kk0A12 ARG 89 HB2 0.06 0.03 0.06 -0.04 1.90 2.00 2kk0A12 ARG 89 HB3 0.08 0.06 0.08 -0.04 1.80 1.98 2kk0A12 ARG 89 HG2 0.04 -0.03 -0.02 -0.04 1.67 1.63 2kk0A12 ARG 89 HG3 0.03 0.04 -0.25 -0.04 1.67 1.45 2kk0A12 ARG 89 HD2 0.04 0.01 -0.04 -0.04 3.22 3.18 2kk0A12 ARG 89 HD3 0.04 0.04 -0.01 -0.04 3.22 3.26 2kk0A12 GLU 90 H 0.02 0.48 -0.16 -0.55 8.60 8.39 2kk0A12 GLU 90 HA 0.01 0.07 0.41 -0.75 4.29 4.03 2kk0A12 GLU 90 HB2 -0.07 0.09 0.05 -0.04 2.09 2.12 2kk0A12 GLU 90 HB3 -0.04 0.01 0.02 -0.04 1.99 1.94 2kk0A12 GLU 90 HG2 -0.02 -0.01 0.08 -0.04 2.34 2.35 2kk0A12 GLU 90 HG3 -0.04 0.04 0.03 -0.04 2.34 2.33 2kk0A12 ILE 91 H 0.03 0.18 -0.42 -0.55 8.25 7.48 2kk0A12 ILE 91 HA 0.02 0.09 0.35 -0.75 4.18 3.88 2kk0A12 ILE 91 HB 0.31 0.09 0.08 -0.04 1.89 2.33 2kk0A12 ILE 91 HG12 -0.17 -0.00 -0.05 -0.04 1.49 1.23 2kk0A12 ILE 91 HG13 -0.47 -0.04 -0.10 -0.04 1.21 0.56 2kk0A12 ILE 91 HG23 0.21 -0.02 -0.16 -0.04 0.93 0.92 2kk0A12 ILE 91 HD13 -0.24 -0.01 -0.30 -0.04 0.88 0.29 2kk0A12 THR 92 H 0.15 0.45 -0.05 -0.55 8.28 8.28 2kk0A12 THR 92 HA 0.10 -0.01 0.33 -0.75 4.39 4.06 2kk0A12 THR 92 HB 0.08 0.09 -0.26 -0.04 4.32 4.18 2kk0A12 THR 92 HG23 0.11 -0.01 -0.04 -0.04 1.22 1.24 2kk0A12 LYS 93 H 0.06 0.51 -0.18 -0.55 8.42 8.25 2kk0A12 LYS 93 HA 0.04 0.10 0.34 -0.75 4.32 4.04 2kk0A12 LYS 93 HB2 0.04 0.10 0.13 -0.04 1.87 2.09 2kk0A12 LYS 93 HB3 0.03 0.03 0.06 -0.04 1.79 1.87 2kk0A12 LYS 93 HG2 0.02 -0.02 -0.03 -0.04 1.46 1.40 2kk0A12 LYS 93 HG3 0.02 -0.00 -0.05 -0.04 1.46 1.39 2kk0A12 LYS 93 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 2kk0A12 LYS 93 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 2kk0A12 LYS 93 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2kk0A12 LYS 93 HE3 0.02 0.00 -0.01 -0.04 2.99 2.97 2kk0A12 GLY 94 H 0.04 0.38 -0.45 -0.55 8.43 7.85 2kk0A12 GLY 94 HA2 0.02 0.03 0.44 -0.51 4.01 4.00 2kk0A12 GLY 94 HA3 0.03 0.06 0.31 -0.51 4.01 3.89 2kk0A12 LEU 95 H 0.06 0.37 -0.37 -0.55 8.37 7.89 2kk0A12 LEU 95 HA 0.06 0.08 0.65 -0.75 4.35 4.39 2kk0A12 LEU 95 HB2 0.08 0.03 0.07 -0.04 1.64 1.78 2kk0A12 LEU 95 HB3 0.08 -0.10 0.14 -0.04 1.64 1.72 2kk0A12 LEU 95 HG 0.09 0.42 -0.01 -0.04 1.64 2.09 2kk0A12 LEU 95 HD13 0.12 -0.06 -0.10 -0.04 0.93 0.84 2kk0A12 LEU 95 HD23 0.09 -0.02 -0.25 -0.04 0.89 0.67 2kk0A12 ASN 96 H 0.04 0.33 -0.61 -0.55 8.53 7.75 2kk0A12 ASN 96 HA 0.04 0.08 0.27 -0.75 4.76 4.39 2kk0A12 ASN 96 HB2 0.03 -0.01 -0.17 -0.04 2.88 2.68 2kk0A12 ASN 96 HB3 0.04 0.13 0.17 -0.04 2.79 3.09 2kk0A12 ASN 96 HD21 0.02 0.05 0.03 -0.04 7.03 7.09 2kk0A12 ASN 96 HD22 0.02 -0.05 0.03 -0.04 7.74 7.69 2kk0A12 LEU 97 H 0.06 0.46 -0.28 -0.55 8.37 8.06 2kk0A12 LEU 97 HA 0.05 0.16 0.58 -0.75 4.35 4.39 2kk0A12 LEU 97 HB2 0.07 -0.11 -0.04 -0.04 1.64 1.51 2kk0A12 LEU 97 HB3 0.06 -0.06 -0.03 -0.04 1.64 1.57 2kk0A12 LEU 97 HG 0.07 0.03 -0.15 -0.04 1.64 1.55 2kk0A12 LEU 97 HD13 0.08 -0.06 -0.09 -0.04 0.93 0.82 2kk0A12 LEU 97 HD23 0.07 0.02 -0.16 -0.04 0.89 0.78 2kk0A12 PRO 98 HA 0.04 0.10 0.38 -0.51 4.44 4.45 2kk0A12 PRO 98 HB2 0.06 -0.12 -0.01 -0.04 2.28 2.16 2kk0A12 PRO 98 HB3 0.05 0.12 0.10 -0.04 2.02 2.25 2kk0A12 PRO 98 HG2 0.06 -0.09 0.11 -0.04 2.03 2.06 2kk0A12 PRO 98 HG3 0.05 0.09 0.09 -0.04 2.03 2.22 2kk0A12 PRO 98 HD2 0.06 0.04 0.20 -0.04 3.68 3.93 2kk0A12 PRO 98 HD3 0.05 0.26 0.20 -0.04 3.65 4.13 2kk0A12 THR 99 H 0.04 0.23 0.16 -0.55 8.28 8.16 2kk0A12 THR 99 HA 0.06 0.08 0.47 -0.75 4.39 4.25 2kk0A12 THR 99 HB 0.05 0.06 0.10 -0.04 4.32 4.49 2kk0A12 THR 99 HG23 0.03 0.02 -0.06 -0.04 1.22 1.17 2kk0A12 SER 100 H 0.05 0.03 -0.37 -0.55 8.46 7.62 2kk0A12 SER 100 HA 0.04 0.18 0.58 -0.75 4.49 4.53 2kk0A12 SER 100 HB2 0.02 0.11 0.07 -0.04 3.95 4.10 2kk0A12 SER 100 HB3 0.07 -0.02 0.02 -0.04 3.93 3.96 2kk0A12 ILE 101 H 0.06 0.20 -0.55 -0.55 8.25 7.41 2kk0A12 ILE 101 HA 0.09 0.01 0.44 -0.75 4.18 3.96 2kk0A12 ILE 101 HB 0.04 -0.01 0.09 -0.04 1.89 1.96 2kk0A12 ILE 101 HG12 0.06 -0.05 0.04 -0.04 1.49 1.50 2kk0A12 ILE 101 HG13 0.06 0.25 0.05 -0.04 1.21 1.53 2kk0A12 ILE 101 HG23 0.02 -0.08 -0.10 -0.04 0.93 0.73 2kk0A12 ILE 101 HD13 0.05 -0.02 0.01 -0.04 0.88 0.88 2kk0A12 THR 102 H 0.07 0.11 0.18 -0.55 8.28 8.09 2kk0A12 THR 102 HA 0.14 0.12 -0.03 -0.75 4.39 3.87 2kk0A12 THR 102 HB -0.02 0.04 0.04 -0.04 4.32 4.33 2kk0A12 THR 102 HG23 0.02 -0.07 -0.13 -0.04 1.22 1.00 2kk0A12 SER 103 H -0.01 0.00 -0.30 -0.55 8.46 7.60 2kk0A12 SER 103 HA -0.12 0.14 0.62 -0.75 4.49 4.38 2kk0A12 SER 103 HB2 -0.06 0.03 0.06 -0.04 3.95 3.94 2kk0A12 SER 103 HB3 -0.09 -0.09 0.18 -0.04 3.93 3.89 2kk0A12 ALA 104 H -0.04 0.47 -0.06 -0.55 8.40 8.21 2kk0A12 ALA 104 HA -0.05 0.06 0.47 -0.75 4.34 4.06 2kk0A12 ALA 104 HB3 0.01 0.04 0.06 -0.04 1.41 1.47 2kk0A12 ALA 105 H -0.14 0.20 -0.09 -0.55 8.40 7.82 2kk0A12 ALA 105 HA -0.86 0.03 0.27 -0.75 4.34 3.02 2kk0A12 ALA 105 HB3 -0.24 0.05 0.04 -0.04 1.41 1.22 2kk0A12 PHE 106 H -0.15 0.08 -0.44 -0.55 8.34 7.29 2kk0A12 PHE 106 HA -0.33 0.13 0.48 -0.75 4.62 4.14 2kk0A12 PHE 106 HB2 -0.27 0.04 0.04 -0.04 3.15 2.92 2kk0A12 PHE 106 HB3 -0.22 0.05 0.06 -0.04 3.06 2.91 2kk0A12 PHE 106 HD2 -0.15 0.00 -0.09 -0.04 7.28 7.00 2kk0A12 PHE 106 HE2 -0.09 0.01 -0.05 -0.04 7.38 7.21 2kk0A12 PHE 106 HZ -0.08 0.01 -0.04 -0.04 7.32 7.17 2kk0A12 THR 107 H -0.10 0.36 -0.06 -0.55 8.28 7.94 2kk0A12 THR 107 HA -0.16 0.07 0.42 -0.75 4.39 3.97 2kk0A12 THR 107 HB -0.06 -0.01 0.18 -0.04 4.32 4.39 2kk0A12 THR 107 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.14 2kk0A12 LEU 108 H -0.28 0.71 -0.03 -0.55 8.37 8.22 2kk0A12 LEU 108 HA -0.02 0.00 0.31 -0.75 4.35 3.88 2kk0A12 LEU 108 HB2 -0.68 0.08 0.02 -0.04 1.64 1.02 2kk0A12 LEU 108 HB3 0.08 -0.04 -0.08 -0.04 1.64 1.56 2kk0A12 LEU 108 HG -0.09 0.16 0.05 -0.04 1.64 1.71 2kk0A12 LEU 108 HD13 0.17 -0.01 -0.15 -0.04 0.93 0.89 2kk0A12 LEU 108 HD23 0.08 -0.01 -0.09 -0.04 0.89 0.82 2kk0A12 ARG 109 H -0.75 0.38 -0.28 -0.55 8.46 7.26 2kk0A12 ARG 109 HA 0.11 -0.03 0.33 -0.75 4.34 4.00 2kk0A12 ARG 109 HB2 0.04 -0.06 0.01 -0.04 1.90 1.85 2kk0A12 ARG 109 HB3 -0.52 0.07 0.09 -0.04 1.80 1.40 2kk0A12 ARG 109 HG2 -0.55 0.19 0.14 -0.04 1.67 1.41 2kk0A12 ARG 109 HG3 -0.35 -0.01 -0.16 -0.04 1.67 1.10 2kk0A12 ARG 109 HD2 -0.25 0.00 0.02 -0.04 3.22 2.95 2kk0A12 ARG 109 HD3 -0.07 -0.07 -0.03 -0.04 3.22 3.01 2kk0A12 THR 110 H -0.32 0.37 -0.36 -0.55 8.28 7.42 2kk0A12 THR 110 HA -0.18 0.05 0.43 -0.75 4.39 3.93 2kk0A12 THR 110 HB -0.23 0.10 0.17 -0.04 4.32 4.32 2kk0A12 THR 110 HG23 -0.15 -0.01 -0.06 -0.04 1.22 0.96 2kk0A12 GLN 111 H -0.03 0.55 -0.06 -0.55 8.47 8.38 2kk0A12 GLN 111 HA 0.07 0.08 0.51 -0.75 4.36 4.28 2kk0A12 GLN 111 HB2 0.15 0.06 0.14 -0.04 2.15 2.45 2kk0A12 GLN 111 HB3 0.29 -0.05 0.04 -0.04 2.02 2.26 2kk0A12 GLN 111 HG2 0.03 0.27 0.09 -0.04 2.40 2.76 2kk0A12 GLN 111 HG3 0.10 -0.07 -0.01 -0.04 2.39 2.37 2kk0A12 GLN 111 HE21 0.04 0.02 0.01 -0.04 6.97 7.00 2kk0A12 GLN 111 HE22 0.07 0.02 -0.01 -0.04 7.69 7.73 2kk0A12 TYR 112 H 0.24 0.75 -0.02 -0.55 8.29 8.71 2kk0A12 TYR 112 HA 0.21 -0.07 0.43 -0.75 4.56 4.38 2kk0A12 TYR 112 HB2 0.22 0.08 0.04 -0.04 3.06 3.36 2kk0A12 TYR 112 HB3 0.19 0.11 0.07 -0.04 2.98 3.31 2kk0A12 TYR 112 HD2 0.23 0.05 -0.24 -0.04 7.15 7.15 2kk0A12 TYR 112 HE2 0.18 -0.02 -0.14 -0.04 6.85 6.83 2kk0A12 MET 113 H 0.17 0.54 -0.39 -0.55 8.47 8.24 2kk0A12 MET 113 HA 0.13 -0.10 0.35 -0.75 4.52 4.14 2kk0A12 MET 113 HB2 -0.03 0.11 0.15 -0.04 2.15 2.34 2kk0A12 MET 113 HB3 -0.08 0.24 0.15 -0.04 2.03 2.30 2kk0A12 MET 113 HG2 -0.15 0.04 -0.13 -0.04 2.63 2.34 2kk0A12 MET 113 HG3 -0.32 -0.11 0.01 -0.04 2.56 2.11 2kk0A12 MET 113 HE3 -0.13 -0.00 -0.08 -0.04 2.10 1.84 2kk0A12 LYS 114 H -0.11 0.33 -0.30 -0.55 8.42 7.79 2kk0A12 LYS 114 HA -0.20 0.06 0.46 -0.75 4.32 3.89 2kk0A12 LYS 114 HB2 -0.98 0.06 0.23 -0.04 1.87 1.13 2kk0A12 LYS 114 HB3 -0.82 -0.01 0.03 -0.04 1.79 0.95 2kk0A12 LYS 114 HG2 -0.22 -0.03 0.04 -0.04 1.46 1.21 2kk0A12 LYS 114 HG3 -0.20 0.29 0.15 -0.04 1.46 1.65 2kk0A12 LYS 114 HD2 -0.12 -0.04 -0.02 -0.04 1.69 1.48 2kk0A12 LYS 114 HD3 -0.19 -0.06 0.04 -0.04 1.68 1.42 2kk0A12 LYS 114 HE2 -0.57 0.03 0.01 -0.04 2.99 2.41 2kk0A12 LYS 114 HE3 -0.17 0.01 0.01 -0.04 2.99 2.80 2kk0A12 TYR 115 H -0.10 0.37 -0.00 -0.55 8.29 8.01 2kk0A12 TYR 115 HA 0.04 0.22 0.50 -0.75 4.56 4.57 2kk0A12 TYR 115 HB2 0.01 -0.07 0.10 -0.04 3.06 3.06 2kk0A12 TYR 115 HB3 0.05 -0.03 0.00 -0.04 2.98 2.97 2kk0A12 TYR 115 HD2 0.05 0.05 -0.05 -0.04 7.15 7.16 2kk0A12 TYR 115 HE2 0.02 -0.03 0.03 -0.04 6.85 6.82 2kk0A12 LEU 116 H -0.02 0.27 0.21 -0.55 8.37 8.28 2kk0A12 LEU 116 HA -0.09 0.12 0.46 -0.75 4.35 4.09 2kk0A12 LEU 116 HB2 -1.07 0.03 0.11 -0.04 1.64 0.66 2kk0A12 LEU 116 HB3 -0.33 -0.05 0.07 -0.04 1.64 1.29 2kk0A12 LEU 116 HG 0.02 -0.02 -0.01 -0.04 1.64 1.59 2kk0A12 LEU 116 HD13 0.21 -0.02 -0.01 -0.04 0.93 1.06 2kk0A12 LEU 116 HD23 -0.09 0.00 -0.10 -0.04 0.89 0.66 2kk0A12 TYR 117 H -0.01 0.57 -0.05 -0.55 8.29 8.25 2kk0A12 TYR 117 HA 0.08 -0.11 0.38 -0.75 4.56 4.15 2kk0A12 TYR 117 HB2 0.14 -0.09 0.02 -0.04 3.06 3.09 2kk0A12 TYR 117 HB3 0.03 0.43 0.14 -0.04 2.98 3.55 2kk0A12 TYR 117 HD2 0.14 0.03 -0.08 -0.04 7.15 7.21 2kk0A12 TYR 117 HE2 0.07 -0.05 -0.09 -0.04 6.85 6.74 2kk0A12 PRO 118 HA 0.07 0.04 0.38 -0.51 4.44 4.42 2kk0A12 PRO 118 HB2 0.36 0.06 -0.03 -0.04 2.28 2.63 2kk0A12 PRO 118 HB3 0.23 0.04 0.06 -0.04 2.02 2.31 2kk0A12 PRO 118 HG2 0.11 0.20 0.05 -0.04 2.03 2.35 2kk0A12 PRO 118 HG3 0.15 0.03 0.05 -0.04 2.03 2.22 2kk0A12 PRO 118 HD2 0.12 0.12 -0.48 -0.04 3.68 3.40 2kk0A12 PRO 118 HD3 0.26 0.29 -0.01 -0.04 3.65 4.14 2kk0A12 TYR 119 H 0.15 0.23 -0.61 -0.55 8.29 7.51 2kk0A12 TYR 119 HA -0.30 0.06 0.44 -0.75 4.56 4.02 2kk0A12 TYR 119 HB2 -0.15 0.10 0.13 -0.04 3.06 3.10 2kk0A12 TYR 119 HB3 -0.14 0.10 0.11 -0.04 2.98 3.01 2kk0A12 TYR 119 HD2 -0.48 0.03 -0.06 -0.04 7.15 6.60 2kk0A12 TYR 119 HE2 -0.56 -0.00 -0.13 -0.04 6.85 6.12 2kk0A12 GLU 120 H 0.10 0.55 0.03 -0.55 8.60 8.73 2kk0A12 GLU 120 HA 0.20 0.08 0.52 -0.75 4.29 4.34 2kk0A12 GLU 120 HB2 0.10 -0.05 0.09 -0.04 2.09 2.19 2kk0A12 GLU 120 HB3 0.28 0.08 0.12 -0.04 1.99 2.44 2kk0A12 GLU 120 HG2 0.31 -0.05 0.06 -0.04 2.34 2.62 2kk0A12 GLU 120 HG3 -0.17 0.26 0.20 -0.04 2.34 2.59 2kk0A12 CYS 121 H -0.21 0.61 -0.08 -0.55 8.50 8.28 2kk0A12 CYS 121 HA -0.13 -0.08 0.59 -0.75 4.58 4.20 2kk0A12 CYS 121 HB2 -0.23 0.11 0.07 -0.04 2.97 2.88 2kk0A12 CYS 121 HB3 -0.14 0.04 0.05 -0.04 2.97 2.88 2kk0A12 GLU 122 H -0.17 0.24 -0.35 -0.55 8.60 7.77 2kk0A12 GLU 122 HA -0.13 0.13 0.63 -0.75 4.29 4.17 2kk0A12 GLU 122 HB2 -0.12 0.05 0.12 -0.04 2.09 2.11 2kk0A12 GLU 122 HB3 -0.58 -0.07 0.27 -0.04 1.99 1.57 2kk0A12 GLU 122 HG2 -0.80 -0.02 -0.01 -0.04 2.34 1.47 2kk0A12 GLU 122 HG3 -0.47 0.00 -0.18 -0.04 2.34 1.64 2kk0A12 LYS 123 H -0.49 0.41 0.19 -0.55 8.42 7.97 2kk0A12 LYS 123 HA -0.30 0.05 0.28 -0.75 4.32 3.60 2kk0A12 LYS 123 HB2 -0.67 0.09 0.12 -0.04 1.87 1.37 2kk0A12 LYS 123 HB3 -0.38 -0.04 0.05 -0.04 1.79 1.38 2kk0A12 LYS 123 HG2 -1.14 -0.02 0.12 -0.04 1.46 0.39 2kk0A12 LYS 123 HG3 -1.69 -0.05 0.04 -0.04 1.46 -0.28 2kk0A12 LYS 123 HD2 -0.36 -0.01 0.02 -0.04 1.69 1.29 2kk0A12 LYS 123 HD3 -0.43 0.03 -0.05 -0.04 1.68 1.20 2kk0A12 LYS 123 HE2 -0.64 0.02 -0.02 -0.04 2.99 2.31 2kk0A12 LYS 123 HE3 -0.41 -0.03 -0.02 -0.04 2.99 2.48 2kk0A12 ARG 124 H -0.12 0.07 -0.29 -0.55 8.46 7.57 2kk0A12 ARG 124 HA -0.03 0.17 0.80 -0.75 4.34 4.53 2kk0A12 ARG 124 HB2 0.11 -0.10 0.02 -0.04 1.90 1.90 2kk0A12 ARG 124 HB3 0.00 0.09 0.13 -0.04 1.80 1.98 2kk0A12 ARG 124 HG2 -0.03 -0.10 -0.04 -0.04 1.67 1.45 2kk0A12 ARG 124 HG3 -0.02 0.06 -0.11 -0.04 1.67 1.56 2kk0A12 ARG 124 HD2 0.00 -0.02 -0.03 -0.04 3.22 3.13 2kk0A12 ARG 124 HD3 0.01 0.10 0.05 -0.04 3.22 3.34 2kk0A12 GLY 125 H -0.07 0.20 -0.12 -0.55 8.43 7.89 2kk0A12 GLY 125 HA2 -0.06 0.12 0.38 -0.51 4.01 3.94 2kk0A12 GLY 125 HA3 -0.05 0.08 0.47 -0.51 4.01 4.01 2kk0A12 LEU 126 H -0.04 0.07 0.01 -0.55 8.37 7.86 2kk0A12 LEU 126 HA -0.02 0.26 0.67 -0.75 4.35 4.50 2kk0A12 LEU 126 HB2 -0.01 -0.23 0.08 -0.04 1.64 1.44 2kk0A12 LEU 126 HB3 -0.02 0.11 -0.06 -0.04 1.64 1.63 2kk0A12 LEU 126 HG -0.03 0.01 -0.21 -0.04 1.64 1.37 2kk0A12 LEU 126 HD13 -0.07 -0.03 -0.11 -0.04 0.93 0.68 2kk0A12 LEU 126 HD23 -0.04 0.07 -0.15 -0.04 0.89 0.72 2kk0A12 SER 127 H -0.01 -0.03 0.07 -0.55 8.46 7.94 2kk0A12 SER 127 HA 0.04 0.25 0.68 -0.75 4.49 4.70 2kk0A12 SER 127 HB2 0.19 0.03 0.00 -0.04 3.95 4.12 2kk0A12 SER 127 HB3 0.14 -0.02 0.12 -0.04 3.93 4.13 2kk0A12 ASN 128 H 0.09 0.11 0.17 -0.55 8.53 8.35 2kk0A12 ASN 128 HA 0.08 0.34 0.83 -0.75 4.76 5.25 2kk0A12 ASN 128 HB2 0.05 -0.22 0.11 -0.04 2.88 2.77 2kk0A12 ASN 128 HB3 0.05 0.04 0.13 -0.04 2.79 2.96 2kk0A12 ASN 128 HD21 0.03 -0.14 0.02 -0.04 7.03 6.91 2kk0A12 ASN 128 HD22 0.02 0.15 -0.07 -0.04 7.74 7.80 2kk0A12 PRO 129 HA 0.14 0.07 0.38 -0.51 4.44 4.52 2kk0A12 PRO 129 HB2 0.07 0.07 -0.01 -0.04 2.28 2.37 2kk0A12 PRO 129 HB3 0.15 0.08 0.10 -0.04 2.02 2.31 2kk0A12 PRO 129 HG2 0.06 0.01 0.08 -0.04 2.03 2.15 2kk0A12 PRO 129 HG3 0.09 0.13 0.07 -0.04 2.03 2.28 2kk0A12 PRO 129 HD2 0.07 0.13 0.25 -0.04 3.68 4.09 2kk0A12 PRO 129 HD3 0.13 0.22 0.14 -0.04 3.65 4.09 2kk0A12 ASN 130 H 0.06 0.10 -0.29 -0.55 8.53 7.85 2kk0A12 ASN 130 HA 0.03 0.15 0.46 -0.75 4.76 4.64 2kk0A12 ASN 130 HB2 0.03 -0.09 0.12 -0.04 2.88 2.89 2kk0A12 ASN 130 HB3 0.02 0.07 0.01 -0.04 2.79 2.86 2kk0A12 ASN 130 HD21 0.02 0.01 0.03 -0.04 7.03 7.05 2kk0A12 ASN 130 HD22 0.02 0.06 0.02 -0.04 7.74 7.80 2kk0A12 GLU 131 H 0.04 0.10 -0.04 -0.55 8.60 8.16 2kk0A12 GLU 131 HA 0.03 0.09 0.33 -0.75 4.29 3.99 2kk0A12 GLU 131 HB2 0.03 0.06 0.05 -0.04 2.09 2.19 2kk0A12 GLU 131 HB3 0.03 0.04 0.11 -0.04 1.99 2.13 2kk0A12 GLU 131 HG2 0.06 -0.00 0.17 -0.04 2.34 2.53 2kk0A12 GLU 131 HG3 0.06 0.01 -0.10 -0.04 2.34 2.27 2kk0A12 LEU 132 H 0.06 0.34 -0.39 -0.55 8.37 7.83 2kk0A12 LEU 132 HA 0.04 -0.04 0.33 -0.75 4.35 3.93 2kk0A12 LEU 132 HB2 0.07 0.03 0.06 -0.04 1.64 1.76 2kk0A12 LEU 132 HB3 -0.00 0.19 0.08 -0.04 1.64 1.86 2kk0A12 LEU 132 HG -0.08 0.02 -0.24 -0.04 1.64 1.31 2kk0A12 LEU 132 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.81 2kk0A12 LEU 132 HD23 -0.45 0.01 -0.05 -0.04 0.89 0.36 2kk0A12 GLN 133 H 0.01 0.42 -0.17 -0.55 8.47 8.18 2kk0A12 GLN 133 HA -0.00 0.01 0.38 -0.75 4.36 4.00 2kk0A12 GLN 133 HB2 -0.00 0.04 0.13 -0.04 2.15 2.28 2kk0A12 GLN 133 HB3 0.01 0.11 0.12 -0.04 2.02 2.22 2kk0A12 GLN 133 HG2 0.00 0.02 0.01 -0.04 2.40 2.39 2kk0A12 GLN 133 HG3 0.01 -0.01 -0.14 -0.04 2.39 2.21 2kk0A12 GLN 133 HE21 -0.00 0.01 0.00 -0.04 6.97 6.93 2kk0A12 GLN 133 HE22 -0.01 0.03 0.02 -0.04 7.69 7.69 2kk0A12 ALA 134 H 0.02 0.26 -0.27 -0.55 8.40 7.87 2kk0A12 ALA 134 HA 0.02 0.04 0.44 -0.75 4.34 4.09 2kk0A12 ALA 134 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 2kk0A12 ALA 135 H 0.03 0.50 -0.10 -0.55 8.40 8.28 2kk0A12 ALA 135 HA 0.04 0.06 0.40 -0.75 4.34 4.09 2kk0A12 ALA 135 HB3 0.05 0.02 0.08 -0.04 1.41 1.51 2kk0A12 ILE 136 H 0.04 0.55 -0.04 -0.55 8.25 8.25 2kk0A12 ILE 136 HA 0.07 0.04 0.37 -0.75 4.18 3.90 2kk0A12 ILE 136 HB 0.02 0.04 0.12 -0.04 1.89 2.03 2kk0A12 ILE 136 HG12 0.01 -0.04 -0.02 -0.04 1.49 1.39 2kk0A12 ILE 136 HG13 0.02 0.17 0.09 -0.04 1.21 1.44 2kk0A12 ILE 136 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 2kk0A12 ILE 136 HD13 -0.06 -0.03 -0.11 -0.04 0.88 0.64 2kk0A12 ASP 137 H 0.03 0.63 -0.07 -0.55 8.40 8.45 2kk0A12 ASP 137 HA 0.04 0.00 0.34 -0.75 4.63 4.26 2kk0A12 ASP 137 HB2 0.02 0.07 0.15 -0.04 2.71 2.91 2kk0A12 ASP 137 HB3 0.03 0.04 0.07 -0.04 2.70 2.80 2kk0A12 SER 138 H 0.04 0.42 -0.35 -0.55 8.46 8.02 2kk0A12 SER 138 HA 0.03 0.01 0.50 -0.75 4.49 4.28 2kk0A12 SER 138 HB2 0.05 0.20 0.16 -0.04 3.95 4.32 2kk0A12 SER 138 HB3 0.04 -0.05 0.03 -0.04 3.93 3.91 2kk0A12 ASN 139 H 0.07 0.40 -0.15 -0.55 8.53 8.30 2kk0A12 ASN 139 HA 0.08 0.04 0.50 -0.75 4.76 4.63 2kk0A12 ASN 139 HB2 0.11 0.12 0.19 -0.04 2.88 3.26 2kk0A12 ASN 139 HB3 0.11 -0.07 0.06 -0.04 2.79 2.85 2kk0A12 ASN 139 HD21 0.08 -0.17 0.00 -0.04 7.03 6.90 2kk0A12 ASN 139 HD22 0.10 0.13 0.03 -0.04 7.74 7.96 2kk0A12 ARG 140 H 0.07 0.43 -0.21 -0.55 8.46 8.20 2kk0A12 ARG 140 HA 0.03 0.03 0.49 -0.75 4.34 4.14 2kk0A12 ARG 140 HB2 0.04 0.18 0.16 -0.04 1.90 2.24 2kk0A12 ARG 140 HB3 0.03 -0.06 0.01 -0.04 1.80 1.74 2kk0A12 ARG 140 HG2 0.10 0.17 -0.05 -0.04 1.67 1.85 2kk0A12 ARG 140 HG3 0.06 -0.08 -0.06 -0.04 1.67 1.55 2kk0A12 ARG 140 HD2 0.02 0.03 -0.02 -0.04 3.22 3.21 2kk0A12 ARG 140 HD3 0.18 -0.07 -0.04 -0.04 3.22 3.25 2kk0A12 ARG 141 H 0.04 0.37 -0.36 -0.55 8.46 7.96 2kk0A12 ARG 141 HA 0.01 0.02 0.52 -0.75 4.34 4.14 2kk0A12 ARG 141 HB2 0.02 -0.03 0.10 -0.04 1.90 1.94 2kk0A12 ARG 141 HB3 0.02 0.18 0.15 -0.04 1.80 2.12 2kk0A12 ARG 141 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 2kk0A12 ARG 141 HG3 0.01 -0.05 0.10 -0.04 1.67 1.68 2kk0A12 ARG 141 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 2kk0A12 ARG 141 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 2kk0A12 GLU 142 H 0.05 0.25 -0.61 -0.55 8.60 7.74 2kk0A12 GLU 142 HA -0.01 0.01 0.83 -0.75 4.29 4.37 2kk0A12 GLU 142 HB2 0.08 0.10 0.26 -0.04 2.09 2.50 2kk0A12 GLU 142 HB3 0.04 -0.08 0.06 -0.04 1.99 1.97 2kk0A12 GLU 142 HG2 0.02 -0.05 -0.03 -0.04 2.34 2.25 2kk0A12 GLU 142 HG3 0.04 0.28 -0.01 -0.04 2.34 2.61 2kk0A12 GLY 143 H -0.08 0.06 0.16 -0.55 8.43 8.04 2kk0A12 GLY 143 HA2 -0.40 -0.01 0.31 -0.51 4.01 3.40 2kk0A12 GLY 143 HA3 -0.39 0.17 0.63 -0.51 4.01 3.91 2kk0A12 ARG 144 H -0.08 0.13 0.23 -0.55 8.46 8.19 2kk0A12 ARG 144 HA -0.04 0.14 0.89 -0.75 4.34 4.58 2kk0A12 ARG 144 HB2 -0.03 0.04 0.08 -0.04 1.90 1.95 2kk0A12 ARG 144 HB3 -0.02 -0.06 0.03 -0.04 1.80 1.70 2kk0A12 ARG 144 HG2 -0.02 0.02 -0.03 -0.04 1.67 1.61 2kk0A12 ARG 144 HG3 -0.03 0.04 -0.39 -0.04 1.67 1.25 2kk0A12 ARG 144 HD2 -0.01 0.07 -0.00 -0.04 3.22 3.24 2kk0A12 ARG 144 HD3 -0.01 -0.07 -0.00 -0.04 3.22 3.10 2kk0A12 ARG 145 H -0.02 0.13 0.07 -0.55 8.46 8.09 2kk0A12 ARG 145 HA -0.02 0.23 0.62 -0.75 4.34 4.41 2kk0A12 ARG 145 HB2 -0.01 0.01 0.08 -0.04 1.90 1.94 2kk0A12 ARG 145 HB3 -0.01 0.04 0.02 -0.04 1.80 1.81 2kk0A12 ARG 145 HG2 -0.00 0.02 0.03 -0.04 1.67 1.68 2kk0A12 ARG 145 HG3 -0.01 -0.02 0.09 -0.04 1.67 1.69 2kk0A12 ARG 145 HD2 -0.00 0.01 0.06 -0.04 3.22 3.24 2kk0A12 ARG 145 HD3 -0.00 0.01 0.04 -0.04 3.22 3.23