============================================================================= 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 7.373 1.340 -38.735 -99.200 -91.000 HIS 4 0.900 14.249 7.147 -37.668 -99.200 -91.000 HIS 5 0.900 8.772 2.417 -30.401 -99.200 -91.000 HIS 6 0.900 14.821 -2.226 -29.939 -99.200 -91.000 HIS 7 0.900 9.769 -4.872 -26.068 -99.200 -91.000 HIS 8 0.900 14.628 2.554 -24.014 -99.200 -91.000 HIS 10 0.900 11.993 4.035 -17.239 -99.200 -91.000 TRP 19 1.040 1.606 -2.301 -6.981 -99.200 -91.000 TRP6 19 1.020 1.984 -0.066 -6.316 -99.200 -91.000 TYR 20 0.840 -2.422 4.835 -8.515 -99.200 -91.000 HIS 21 0.900 -7.181 -1.438 -8.027 -99.200 -91.000 PHE 39 1.000 -0.013 -5.611 -2.115 -99.200 -91.000 HIS 45 0.900 -12.272 12.681 -4.866 -99.200 -91.000 TYR 51 0.840 -0.739 8.782 -4.325 -99.200 -91.000 TYR 56 0.840 -9.823 -9.352 4.605 -99.200 -91.000 HIS 63 0.900 -8.006 0.744 5.345 -99.200 -91.000 PHE 64 1.000 -0.638 -0.622 7.842 -99.200 -91.000 TYR 68 0.840 7.368 14.179 -1.455 -99.200 -91.000 TYR 73 0.840 6.595 9.534 -2.813 -99.200 -91.000 PHE 75 1.000 3.445 2.311 3.549 -99.200 -91.000 PHE 80 1.000 12.154 1.235 -0.433 -99.200 -91.000 HIS 89 0.900 13.890 -3.286 -2.790 -99.200 -91.000 HIS 90 0.900 7.926 -1.851 2.467 -99.200 -91.000 TYR 91 0.840 4.818 -9.167 -4.452 -99.200 -91.000 TRP 115 1.040 -14.611 2.465 -19.182 -99.200 -91.000 TRP6 115 1.020 -13.997 2.504 -16.903 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kk6A4 MET 1 HA -0.09 -0.12 0.18 -0.75 4.52 3.74 2kk6A4 MET 1 HB2 -0.02 -0.03 -0.03 -0.04 2.15 2.03 2kk6A4 MET 1 HB3 -0.02 -0.01 0.04 -0.04 2.03 2.00 2kk6A4 MET 1 HG2 0.01 -0.00 0.04 -0.04 2.63 2.64 2kk6A4 MET 1 HG3 0.03 0.03 -0.04 -0.04 2.56 2.54 2kk6A4 MET 1 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 2kk6A4 GLY 2 H -0.13 0.04 0.04 -0.55 8.43 7.83 2kk6A4 GLY 2 HA2 -0.13 -0.04 0.35 -0.51 4.01 3.67 2kk6A4 GLY 2 HA3 -0.03 0.08 0.32 -0.51 4.01 3.87 2kk6A4 HIS 3 H -0.17 0.06 0.04 -0.55 8.41 7.80 2kk6A4 HIS 3 HA 0.04 0.13 0.39 -0.75 4.63 4.44 2kk6A4 HIS 3 HB2 0.00 -0.03 0.21 -0.04 3.26 3.40 2kk6A4 HIS 3 HB3 0.06 0.04 0.08 -0.04 3.20 3.33 2kk6A4 HIS 3 HD2 0.03 0.08 -0.11 -0.04 6.97 6.92 2kk6A4 HIS 3 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 2kk6A4 HIS 4 H 0.22 0.48 0.29 -0.55 8.41 8.85 2kk6A4 HIS 4 HA 0.09 0.07 0.69 -0.75 4.63 4.73 2kk6A4 HIS 4 HB2 0.06 0.03 0.25 -0.04 3.26 3.57 2kk6A4 HIS 4 HB3 0.05 -0.04 0.14 -0.04 3.20 3.31 2kk6A4 HIS 4 HD2 0.03 0.33 0.16 -0.04 6.97 7.44 2kk6A4 HIS 4 HE1 0.01 -0.04 -0.03 -0.04 7.75 7.66 2kk6A4 HIS 5 H 0.15 0.52 -0.04 -0.55 8.41 8.50 2kk6A4 HIS 5 HA 0.08 0.04 0.47 -0.75 4.63 4.47 2kk6A4 HIS 5 HB2 0.06 0.17 -0.11 -0.04 3.26 3.34 2kk6A4 HIS 5 HB3 0.04 -0.05 -0.20 -0.04 3.20 2.95 2kk6A4 HIS 5 HD2 0.02 0.01 0.09 -0.04 6.97 7.04 2kk6A4 HIS 5 HE1 0.02 -0.04 -0.13 -0.04 7.75 7.55 2kk6A4 HIS 6 H -0.38 0.21 0.16 -0.55 8.41 7.85 2kk6A4 HIS 6 HA -0.13 0.20 0.85 -0.75 4.63 4.79 2kk6A4 HIS 6 HB2 -0.04 0.05 -0.13 -0.04 3.26 3.10 2kk6A4 HIS 6 HB3 -0.05 -0.01 -0.04 -0.04 3.20 3.06 2kk6A4 HIS 6 HD2 0.03 -0.00 -0.32 -0.04 6.97 6.63 2kk6A4 HIS 6 HE1 0.02 0.01 0.03 -0.04 7.75 7.76 2kk6A4 HIS 7 H -0.80 0.16 0.08 -0.55 8.41 7.31 2kk6A4 HIS 7 HA -0.19 0.09 0.50 -0.75 4.63 4.29 2kk6A4 HIS 7 HB2 -0.26 0.01 0.13 -0.04 3.26 3.10 2kk6A4 HIS 7 HB3 -0.41 -0.01 0.21 -0.04 3.20 2.95 2kk6A4 HIS 7 HD2 -0.04 0.02 -0.03 -0.04 6.97 6.88 2kk6A4 HIS 7 HE1 -0.03 -0.00 -0.02 -0.04 7.75 7.65 2kk6A4 HIS 8 H -0.05 0.42 0.30 -0.55 8.41 8.54 2kk6A4 HIS 8 HA -0.01 0.03 0.47 -0.75 4.63 4.37 2kk6A4 HIS 8 HB2 -0.01 -0.01 0.03 -0.04 3.26 3.22 2kk6A4 HIS 8 HB3 -0.02 -0.00 0.16 -0.04 3.20 3.29 2kk6A4 HIS 8 HD2 0.01 -0.04 -0.23 -0.04 6.97 6.67 2kk6A4 HIS 8 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.69 2kk6A4 SER 9 H -0.30 0.14 0.20 -0.55 8.46 7.95 2kk6A4 SER 9 HA -0.15 0.09 0.54 -0.75 4.49 4.22 2kk6A4 SER 9 HB2 -0.18 0.03 0.07 -0.04 3.95 3.82 2kk6A4 SER 9 HB3 -0.15 -0.02 0.10 -0.04 3.93 3.82 2kk6A4 HIS 10 H 0.00 0.27 0.19 -0.55 8.41 8.33 2kk6A4 HIS 10 HA -0.04 0.04 0.44 -0.75 4.63 4.32 2kk6A4 HIS 10 HB2 0.06 0.11 -0.16 -0.04 3.26 3.24 2kk6A4 HIS 10 HB3 0.04 0.03 -0.08 -0.04 3.20 3.15 2kk6A4 HIS 10 HD2 0.05 0.03 0.07 -0.04 6.97 7.07 2kk6A4 HIS 10 HE1 0.02 -0.05 -0.02 -0.04 7.75 7.66 2kk6A4 MET 11 H -0.88 0.09 0.10 -0.55 8.47 7.23 2kk6A4 MET 11 HA -0.11 0.02 0.43 -0.75 4.52 4.10 2kk6A4 MET 11 HB2 -0.32 -0.01 0.03 -0.04 2.15 1.81 2kk6A4 MET 11 HB3 -0.10 0.03 0.01 -0.04 2.03 1.93 2kk6A4 MET 11 HG2 -0.13 -0.00 0.02 -0.04 2.63 2.48 2kk6A4 MET 11 HG3 -0.13 0.03 0.03 -0.04 2.56 2.44 2kk6A4 MET 11 HE3 -0.08 0.02 -0.00 -0.04 2.10 1.99 2kk6A4 LYS 12 H -0.03 0.06 0.17 -0.55 8.42 8.07 2kk6A4 LYS 12 HA 0.02 0.17 0.60 -0.75 4.32 4.36 2kk6A4 LYS 12 HB2 -0.04 -0.08 0.10 -0.04 1.87 1.81 2kk6A4 LYS 12 HB3 -0.06 0.05 -0.03 -0.04 1.79 1.70 2kk6A4 LYS 12 HG2 -0.01 -0.01 0.06 -0.04 1.46 1.46 2kk6A4 LYS 12 HG3 -0.03 0.03 0.03 -0.04 1.46 1.44 2kk6A4 LYS 12 HD2 -0.02 -0.00 0.04 -0.04 1.69 1.66 2kk6A4 LYS 12 HD3 0.01 0.05 -0.01 -0.04 1.68 1.70 2kk6A4 LYS 12 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2kk6A4 LYS 12 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 2kk6A4 PRO 13 HA -0.04 0.08 0.45 -0.51 4.44 4.42 2kk6A4 PRO 13 HB2 -0.07 -0.11 0.08 -0.04 2.28 2.14 2kk6A4 PRO 13 HB3 -0.02 0.10 0.13 -0.04 2.02 2.19 2kk6A4 PRO 13 HG2 -0.05 -0.04 0.01 -0.04 2.03 1.91 2kk6A4 PRO 13 HG3 -0.01 0.11 0.07 -0.04 2.03 2.15 2kk6A4 PRO 13 HD2 -0.01 0.11 0.22 -0.04 3.68 3.96 2kk6A4 PRO 13 HD3 0.05 0.27 0.20 -0.04 3.65 4.13 2kk6A4 LEU 14 H -0.16 0.15 0.16 -0.55 8.37 7.98 2kk6A4 LEU 14 HA -0.37 0.08 0.31 -0.75 4.35 3.62 2kk6A4 LEU 14 HB2 -0.34 -0.03 0.15 -0.04 1.64 1.39 2kk6A4 LEU 14 HB3 -0.39 -0.00 0.13 -0.04 1.64 1.34 2kk6A4 LEU 14 HG -1.53 0.06 -0.20 -0.04 1.64 -0.07 2kk6A4 LEU 14 HD13 -0.38 -0.01 -0.03 -0.04 0.93 0.47 2kk6A4 LEU 14 HD23 -0.66 0.00 -0.06 -0.04 0.89 0.14 2kk6A4 ALA 15 H -0.20 0.04 -0.17 -0.55 8.40 7.53 2kk6A4 ALA 15 HA 0.04 0.11 0.31 -0.75 4.34 4.04 2kk6A4 ALA 15 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 2kk6A4 GLU 16 H -0.15 0.22 -0.62 -0.55 8.60 7.50 2kk6A4 GLU 16 HA -0.09 0.17 0.61 -0.75 4.29 4.22 2kk6A4 GLU 16 HB2 -0.09 0.07 -0.03 -0.04 2.09 2.00 2kk6A4 GLU 16 HB3 -0.08 -0.02 0.10 -0.04 1.99 1.95 2kk6A4 GLU 16 HG2 -0.05 -0.12 -0.11 -0.04 2.34 2.01 2kk6A4 GLU 16 HG3 -0.03 -0.01 0.02 -0.04 2.34 2.28 2kk6A4 GLN 17 H -0.32 0.36 -0.29 -0.55 8.47 7.67 2kk6A4 GLN 17 HA -0.43 0.01 0.56 -0.75 4.36 3.74 2kk6A4 GLN 17 HB2 -1.13 0.14 0.19 -0.04 2.15 1.31 2kk6A4 GLN 17 HB3 -2.22 -0.13 0.04 -0.04 2.02 -0.33 2kk6A4 GLN 17 HG2 -0.40 0.20 -0.02 -0.04 2.40 2.13 2kk6A4 GLN 17 HG3 -0.61 -0.14 0.01 -0.04 2.39 1.60 2kk6A4 GLN 17 HE21 -0.09 0.29 -0.22 -0.04 6.97 6.91 2kk6A4 GLN 17 HE22 -0.01 -0.10 -0.01 -0.04 7.69 7.53 2kk6A4 ASP 18 H -0.34 0.12 0.21 -0.55 8.40 7.85 2kk6A4 ASP 18 HA -0.23 0.18 0.37 -0.75 4.63 4.20 2kk6A4 ASP 18 HB2 -0.08 -0.03 0.09 -0.04 2.71 2.65 2kk6A4 ASP 18 HB3 -0.09 -0.09 0.12 -0.04 2.70 2.60 2kk6A4 TRP 19 H -0.62 -0.05 -0.24 -0.55 7.97 6.51 2kk6A4 TRP 19 HA 0.01 0.43 0.60 -0.75 4.62 4.90 2kk6A4 TRP 19 HB2 0.04 -0.04 0.07 -0.04 3.23 3.25 2kk6A4 TRP 19 HB3 -0.22 0.01 0.01 -0.04 3.23 2.99 2kk6A4 TRP 19 HD1 -0.07 0.04 -0.03 -0.04 7.22 7.11 2kk6A4 TRP 19 HE1 -0.00 0.00 -0.01 -0.04 10.20 10.15 2kk6A4 TRP 19 HE3 0.23 -0.05 -0.39 -0.04 7.59 7.34 2kk6A4 TRP 19 HZ2 -0.00 -0.01 0.10 -0.04 7.44 7.48 2kk6A4 TRP 19 HZ3 0.12 -0.04 -0.13 -0.04 7.13 7.04 2kk6A4 TRP 19 HH2 -0.05 -0.09 -0.24 -0.04 7.19 6.77 2kk6A4 TYR 20 H -0.36 0.32 -0.54 -0.55 8.29 7.16 2kk6A4 TYR 20 HA 0.22 0.11 0.93 -0.75 4.56 5.07 2kk6A4 TYR 20 HB2 -0.56 -0.16 0.04 -0.04 3.06 2.34 2kk6A4 TYR 20 HB3 -0.44 0.31 0.20 -0.04 2.98 3.01 2kk6A4 TYR 20 HD2 0.04 0.11 -0.07 -0.04 7.15 7.19 2kk6A4 TYR 20 HE2 0.26 -0.02 -0.14 -0.04 6.85 6.91 2kk6A4 HIS 21 H -0.10 0.46 0.27 -0.55 8.41 8.50 2kk6A4 HIS 21 HA -0.20 0.25 0.84 -0.75 4.63 4.77 2kk6A4 HIS 21 HB2 -0.06 -0.01 0.00 -0.04 3.26 3.16 2kk6A4 HIS 21 HB3 -0.07 -0.06 0.11 -0.04 3.20 3.13 2kk6A4 HIS 21 HD2 0.03 -0.01 -0.48 -0.04 6.97 6.47 2kk6A4 HIS 21 HE1 -0.03 0.06 -0.04 -0.04 7.75 7.69 2kk6A4 GLY 22 H -1.49 0.06 -0.02 -0.55 8.43 6.44 2kk6A4 GLY 22 HA2 -0.37 -0.03 0.29 -0.51 4.01 3.39 2kk6A4 GLY 22 HA3 -0.16 0.17 0.43 -0.51 4.01 3.93 2kk6A4 ALA 23 H 0.03 0.15 0.10 -0.55 8.40 8.13 2kk6A4 ALA 23 HA 0.01 0.14 0.74 -0.75 4.34 4.49 2kk6A4 ALA 23 HB3 0.07 -0.02 0.08 -0.04 1.41 1.50 2kk6A4 ILE 24 H 0.01 0.34 0.14 -0.55 8.25 8.19 2kk6A4 ILE 24 HA -0.01 0.17 0.86 -0.75 4.18 4.45 2kk6A4 ILE 24 HB -0.01 -0.06 0.02 -0.04 1.89 1.80 2kk6A4 ILE 24 HG12 0.01 0.09 -0.05 -0.04 1.49 1.50 2kk6A4 ILE 24 HG13 0.00 -0.02 -0.21 -0.04 1.21 0.94 2kk6A4 ILE 24 HG23 0.02 0.02 -0.16 -0.04 0.93 0.77 2kk6A4 ILE 24 HD13 -0.01 0.00 -0.22 -0.04 0.88 0.61 2kk6A4 PRO 25 HA -0.04 0.06 0.42 -0.51 4.44 4.38 2kk6A4 PRO 25 HB2 -0.04 -0.16 0.03 -0.04 2.28 2.07 2kk6A4 PRO 25 HB3 -0.06 0.05 0.14 -0.04 2.02 2.11 2kk6A4 PRO 25 HG2 -0.07 0.06 0.09 -0.04 2.03 2.08 2kk6A4 PRO 25 HG3 -0.13 0.09 0.09 -0.04 2.03 2.04 2kk6A4 PRO 25 HD2 -0.04 0.08 0.19 -0.04 3.68 3.87 2kk6A4 PRO 25 HD3 -0.07 0.25 0.25 -0.04 3.65 4.04 2kk6A4 ARG 26 H -0.04 0.15 0.15 -0.55 8.46 8.17 2kk6A4 ARG 26 HA -0.06 0.15 0.30 -0.75 4.34 3.98 2kk6A4 ARG 26 HB2 -0.08 0.02 0.12 -0.04 1.90 1.92 2kk6A4 ARG 26 HB3 -0.05 -0.03 0.07 -0.04 1.80 1.75 2kk6A4 ARG 26 HG2 -0.09 0.01 -0.11 -0.04 1.67 1.44 2kk6A4 ARG 26 HG3 -0.29 0.04 -0.00 -0.04 1.67 1.38 2kk6A4 ARG 26 HD2 -0.13 0.05 -0.04 -0.04 3.22 3.06 2kk6A4 ARG 26 HD3 -0.10 -0.01 -0.01 -0.04 3.22 3.05 2kk6A4 ILE 27 H -0.03 0.04 -0.24 -0.55 8.25 7.47 2kk6A4 ILE 27 HA -0.01 0.11 0.37 -0.75 4.18 3.89 2kk6A4 ILE 27 HB -0.02 -0.06 0.06 -0.04 1.89 1.83 2kk6A4 ILE 27 HG12 -0.01 0.06 0.02 -0.04 1.49 1.51 2kk6A4 ILE 27 HG13 -0.02 -0.11 0.06 -0.04 1.21 1.09 2kk6A4 ILE 27 HG23 -0.01 0.03 -0.10 -0.04 0.93 0.80 2kk6A4 ILE 27 HD13 -0.02 0.02 0.01 -0.04 0.88 0.85 2kk6A4 GLU 28 H -0.02 0.08 -0.20 -0.55 8.60 7.92 2kk6A4 GLU 28 HA -0.02 0.03 0.29 -0.75 4.29 3.84 2kk6A4 GLU 28 HB2 -0.02 0.10 -0.01 -0.04 2.09 2.13 2kk6A4 GLU 28 HB3 -0.01 0.07 -0.01 -0.04 1.99 2.00 2kk6A4 GLU 28 HG2 -0.02 -0.12 0.05 -0.04 2.34 2.21 2kk6A4 GLU 28 HG3 -0.01 0.04 0.04 -0.04 2.34 2.36 2kk6A4 ALA 29 H -0.01 0.28 -0.57 -0.55 8.40 7.55 2kk6A4 ALA 29 HA -0.02 0.08 0.38 -0.75 4.34 4.02 2kk6A4 ALA 29 HB3 0.05 0.03 -0.02 -0.04 1.41 1.42 2kk6A4 GLN 30 H 0.02 0.41 -0.12 -0.55 8.47 8.23 2kk6A4 GLN 30 HA 0.06 0.10 0.59 -0.75 4.36 4.36 2kk6A4 GLN 30 HB2 0.06 -0.02 0.01 -0.04 2.15 2.15 2kk6A4 GLN 30 HB3 0.11 -0.04 0.02 -0.04 2.02 2.08 2kk6A4 GLN 30 HG2 0.02 0.12 0.24 -0.04 2.40 2.74 2kk6A4 GLN 30 HG3 0.01 0.04 -0.03 -0.04 2.39 2.37 2kk6A4 GLN 30 HE21 0.02 0.06 -0.09 -0.04 6.97 6.91 2kk6A4 GLN 30 HE22 0.02 -0.04 -0.04 -0.04 7.69 7.59 2kk6A4 GLU 31 H -0.01 0.52 -0.02 -0.55 8.60 8.54 2kk6A4 GLU 31 HA -0.04 0.03 0.25 -0.75 4.29 3.78 2kk6A4 GLU 31 HB2 -0.02 0.02 0.04 -0.04 2.09 2.08 2kk6A4 GLU 31 HB3 -0.02 -0.02 -0.05 -0.04 1.99 1.85 2kk6A4 GLU 31 HG2 -0.01 0.29 -0.03 -0.04 2.34 2.54 2kk6A4 GLU 31 HG3 -0.01 -0.09 -0.12 -0.04 2.34 2.08 2kk6A4 LEU 32 H -0.05 0.24 -0.31 -0.55 8.37 7.70 2kk6A4 LEU 32 HA -0.05 0.03 0.30 -0.75 4.35 3.88 2kk6A4 LEU 32 HB2 -0.07 -0.03 0.03 -0.04 1.64 1.53 2kk6A4 LEU 32 HB3 -0.07 -0.02 0.04 -0.04 1.64 1.55 2kk6A4 LEU 32 HG -0.09 0.06 -0.10 -0.04 1.64 1.47 2kk6A4 LEU 32 HD13 -0.10 -0.00 -0.30 -0.04 0.93 0.49 2kk6A4 LEU 32 HD23 -0.27 0.02 -0.02 -0.04 0.89 0.59 2kk6A4 LEU 33 H -0.08 0.17 -0.58 -0.55 8.37 7.33 2kk6A4 LEU 33 HA -0.09 -0.06 0.44 -0.75 4.35 3.88 2kk6A4 LEU 33 HB2 -0.16 0.17 0.12 -0.04 1.64 1.73 2kk6A4 LEU 33 HB3 -0.13 -0.09 -0.01 -0.04 1.64 1.37 2kk6A4 LEU 33 HG -0.02 0.13 0.04 -0.04 1.64 1.75 2kk6A4 LEU 33 HD13 0.09 -0.05 -0.15 -0.04 0.93 0.78 2kk6A4 LEU 33 HD23 0.04 0.03 -0.11 -0.04 0.89 0.81 2kk6A4 LYS 34 H -0.13 0.04 0.30 -0.55 8.42 8.08 2kk6A4 LYS 34 HA -0.23 0.22 0.83 -0.75 4.32 4.39 2kk6A4 LYS 34 HB2 -0.07 -0.07 0.06 -0.04 1.87 1.75 2kk6A4 LYS 34 HB3 -0.08 0.12 -0.07 -0.04 1.79 1.71 2kk6A4 LYS 34 HG2 -0.05 0.01 0.18 -0.04 1.46 1.56 2kk6A4 LYS 34 HG3 -0.03 -0.05 -0.09 -0.04 1.46 1.25 2kk6A4 LYS 34 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.59 2kk6A4 LYS 34 HD3 -0.03 -0.05 0.00 -0.04 1.68 1.56 2kk6A4 LYS 34 HE2 -0.03 0.04 0.08 -0.04 2.99 3.04 2kk6A4 LYS 34 HE3 -0.02 -0.09 0.02 -0.04 2.99 2.86 2kk6A4 LYS 35 H -0.06 0.07 0.22 -0.55 8.42 8.09 2kk6A4 LYS 35 HA 0.12 0.14 0.71 -0.75 4.32 4.53 2kk6A4 LYS 35 HB2 0.07 0.03 0.11 -0.04 1.87 2.04 2kk6A4 LYS 35 HB3 0.04 0.06 0.02 -0.04 1.79 1.86 2kk6A4 LYS 35 HG2 0.00 -0.04 -0.08 -0.04 1.46 1.30 2kk6A4 LYS 35 HG3 0.04 0.01 0.02 -0.04 1.46 1.49 2kk6A4 LYS 35 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.64 2kk6A4 LYS 35 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 2kk6A4 LYS 35 HE2 0.06 0.03 0.00 -0.04 2.99 3.03 2kk6A4 LYS 35 HE3 0.04 -0.05 -0.00 -0.04 2.99 2.94 2kk6A4 GLN 36 H 0.17 0.09 0.14 -0.55 8.47 8.32 2kk6A4 GLN 36 HA 0.21 0.26 0.46 -0.75 4.36 4.54 2kk6A4 GLN 36 HB2 0.03 -0.10 0.15 -0.04 2.15 2.19 2kk6A4 GLN 36 HB3 0.06 0.02 0.15 -0.04 2.02 2.20 2kk6A4 GLN 36 HG2 0.03 0.12 -0.04 -0.04 2.40 2.46 2kk6A4 GLN 36 HG3 -0.03 -0.01 0.34 -0.04 2.39 2.64 2kk6A4 GLN 36 HE21 -0.05 0.02 0.15 -0.04 6.97 7.04 2kk6A4 GLN 36 HE22 -0.04 0.10 0.08 -0.04 7.69 7.79 2kk6A4 GLY 37 H 0.11 0.65 0.37 -0.55 8.43 9.02 2kk6A4 GLY 37 HA2 0.13 -0.06 0.43 -0.51 4.01 4.01 2kk6A4 GLY 37 HA3 0.14 0.14 0.79 -0.51 4.01 4.57 2kk6A4 ASP 38 H 0.15 0.24 -0.32 -0.55 8.40 7.92 2kk6A4 ASP 38 HA 0.05 0.23 0.51 -0.75 4.63 4.66 2kk6A4 ASP 38 HB2 0.09 -0.07 0.27 -0.04 2.71 2.95 2kk6A4 ASP 38 HB3 0.01 0.02 0.09 -0.04 2.70 2.79 2kk6A4 PHE 39 H -0.17 0.16 0.42 -0.55 8.34 8.19 2kk6A4 PHE 39 HA 0.06 0.38 1.14 -0.75 4.62 5.44 2kk6A4 PHE 39 HB2 0.04 -0.08 -0.01 -0.04 3.15 3.06 2kk6A4 PHE 39 HB3 0.04 0.05 -0.08 -0.04 3.06 3.03 2kk6A4 PHE 39 HD2 0.02 0.31 -0.10 -0.04 7.28 7.48 2kk6A4 PHE 39 HE2 -0.18 -0.07 -0.31 -0.04 7.38 6.78 2kk6A4 PHE 39 HZ -0.21 -0.02 -0.15 -0.04 7.32 6.89 2kk6A4 LEU 40 H 0.24 0.57 0.39 -0.55 8.37 9.02 2kk6A4 LEU 40 HA 0.31 0.19 0.74 -0.75 4.35 4.83 2kk6A4 LEU 40 HB2 0.16 0.08 0.15 -0.04 1.64 1.98 2kk6A4 LEU 40 HB3 -0.06 0.06 -0.03 -0.04 1.64 1.57 2kk6A4 LEU 40 HG 0.10 -0.13 -0.14 -0.04 1.64 1.43 2kk6A4 LEU 40 HD13 -0.20 -0.02 -0.09 -0.04 0.93 0.58 2kk6A4 LEU 40 HD23 0.01 0.08 0.06 -0.04 0.89 1.00 2kk6A4 VAL 41 H 0.56 0.69 0.34 -0.55 8.24 9.28 2kk6A4 VAL 41 HA 0.36 0.22 1.07 -0.75 4.13 5.03 2kk6A4 VAL 41 HB 0.88 -0.04 0.05 -0.04 2.12 2.96 2kk6A4 VAL 41 HG13 0.50 -0.02 -0.23 -0.04 0.97 1.18 2kk6A4 VAL 41 HG23 0.36 -0.01 -0.16 -0.04 0.95 1.10 2kk6A4 ARG 42 H 0.28 0.62 0.31 -0.55 8.46 9.12 2kk6A4 ARG 42 HA 0.12 0.19 0.91 -0.75 4.34 4.79 2kk6A4 ARG 42 HB2 0.04 0.01 0.20 -0.04 1.90 2.11 2kk6A4 ARG 42 HB3 0.08 0.01 -0.10 -0.04 1.80 1.74 2kk6A4 ARG 42 HG2 0.13 0.13 0.04 -0.04 1.67 1.92 2kk6A4 ARG 42 HG3 0.08 -0.14 -0.26 -0.04 1.67 1.30 2kk6A4 ARG 42 HD2 0.02 0.40 -0.05 -0.04 3.22 3.54 2kk6A4 ARG 42 HD3 0.04 -0.02 -0.14 -0.04 3.22 3.06 2kk6A4 GLU 43 H 0.03 0.27 -0.14 -0.55 8.60 8.22 2kk6A4 GLU 43 HA -0.41 0.13 0.86 -0.75 4.29 4.11 2kk6A4 GLU 43 HB2 -0.79 -0.03 -0.09 -0.04 2.09 1.14 2kk6A4 GLU 43 HB3 -0.14 -0.06 -0.04 -0.04 1.99 1.71 2kk6A4 GLU 43 HG2 -0.22 0.19 -0.37 -0.04 2.34 1.89 2kk6A4 GLU 43 HG3 -0.64 0.02 -0.08 -0.04 2.34 1.60 2kk6A4 SER 44 H -0.13 0.65 0.29 -0.55 8.46 8.72 2kk6A4 SER 44 HA 0.00 0.02 0.50 -0.75 4.49 4.26 2kk6A4 SER 44 HB2 -0.02 0.20 0.27 -0.04 3.95 4.36 2kk6A4 SER 44 HB3 0.00 -0.11 0.04 -0.04 3.93 3.82 2kk6A4 HIS 45 H 0.09 0.17 0.13 -0.55 8.41 8.27 2kk6A4 HIS 45 HA -0.03 0.08 0.14 -0.75 4.63 4.06 2kk6A4 HIS 45 HB2 -0.02 0.07 -0.01 -0.04 3.26 3.26 2kk6A4 HIS 45 HB3 -0.02 -0.06 0.01 -0.04 3.20 3.09 2kk6A4 HIS 45 HD2 -0.02 0.15 0.06 -0.04 6.97 7.12 2kk6A4 HIS 45 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 2kk6A4 GLY 46 H 0.06 0.01 -0.26 -0.55 8.43 7.69 2kk6A4 GLY 46 HA2 -0.02 0.19 0.72 -0.51 4.01 4.40 2kk6A4 GLY 46 HA3 0.03 -0.02 0.27 -0.51 4.01 3.78 2kk6A4 LYS 47 H -0.02 0.31 -0.55 -0.55 8.42 7.60 2kk6A4 LYS 47 HA -0.01 0.22 0.84 -0.75 4.32 4.62 2kk6A4 LYS 47 HB2 0.01 -0.02 -0.13 -0.04 1.87 1.69 2kk6A4 LYS 47 HB3 -0.00 -0.06 0.15 -0.04 1.79 1.84 2kk6A4 LYS 47 HG2 0.03 -0.04 -0.01 -0.04 1.46 1.40 2kk6A4 LYS 47 HG3 0.02 -0.03 -0.10 -0.04 1.46 1.31 2kk6A4 LYS 47 HD2 0.02 0.09 0.01 -0.04 1.69 1.77 2kk6A4 LYS 47 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.64 2kk6A4 LYS 47 HE2 0.04 0.02 -0.06 -0.04 2.99 2.95 2kk6A4 LYS 47 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 2kk6A4 PRO 48 HA -0.07 0.01 0.30 -0.51 4.44 4.17 2kk6A4 PRO 48 HB2 -0.01 0.01 -0.01 -0.04 2.28 2.22 2kk6A4 PRO 48 HB3 -0.05 0.05 0.05 -0.04 2.02 2.03 2kk6A4 PRO 48 HG2 -0.01 0.01 0.10 -0.04 2.03 2.10 2kk6A4 PRO 48 HG3 -0.02 0.05 0.04 -0.04 2.03 2.05 2kk6A4 PRO 48 HD2 -0.01 0.12 0.13 -0.04 3.68 3.87 2kk6A4 PRO 48 HD3 -0.04 0.18 -0.19 -0.04 3.65 3.56 2kk6A4 GLY 49 H -0.07 0.12 0.17 -0.55 8.43 8.10 2kk6A4 GLY 49 HA2 0.15 -0.04 0.33 -0.51 4.01 3.95 2kk6A4 GLY 49 HA3 0.06 0.17 0.65 -0.51 4.01 4.39 2kk6A4 GLU 50 H -0.03 0.40 -0.18 -0.55 8.60 8.25 2kk6A4 GLU 50 HA 0.21 0.19 1.04 -0.75 4.29 4.98 2kk6A4 GLU 50 HB2 0.09 0.01 -0.06 -0.04 2.09 2.09 2kk6A4 GLU 50 HB3 0.04 0.04 0.12 -0.04 1.99 2.14 2kk6A4 GLU 50 HG2 0.09 -0.08 -0.20 -0.04 2.34 2.11 2kk6A4 GLU 50 HG3 0.13 0.21 0.06 -0.04 2.34 2.70 2kk6A4 TYR 51 H 0.37 0.26 0.20 -0.55 8.29 8.57 2kk6A4 TYR 51 HA 0.12 0.12 0.92 -0.75 4.56 4.97 2kk6A4 TYR 51 HB2 0.08 -0.03 0.05 -0.04 3.06 3.13 2kk6A4 TYR 51 HB3 0.17 0.07 -0.08 -0.04 2.98 3.10 2kk6A4 TYR 51 HD2 0.19 0.07 -0.33 -0.04 7.15 7.04 2kk6A4 TYR 51 HE2 0.18 0.01 -0.14 -0.04 6.85 6.86 2kk6A4 VAL 52 H 0.20 0.77 0.38 -0.55 8.24 9.04 2kk6A4 VAL 52 HA 0.24 0.16 1.06 -0.75 4.13 4.83 2kk6A4 VAL 52 HB 0.11 -0.00 0.01 -0.04 2.12 2.19 2kk6A4 VAL 52 HG13 0.13 0.02 -0.27 -0.04 0.97 0.82 2kk6A4 VAL 52 HG23 0.09 -0.02 -0.18 -0.04 0.95 0.80 2kk6A4 LEU 53 H 0.36 0.75 0.34 -0.55 8.37 9.28 2kk6A4 LEU 53 HA 0.29 0.17 0.86 -0.75 4.35 4.92 2kk6A4 LEU 53 HB2 0.50 -0.03 0.05 -0.04 1.64 2.11 2kk6A4 LEU 53 HB3 0.38 -0.08 0.19 -0.04 1.64 2.08 2kk6A4 LEU 53 HG 0.16 0.03 -0.27 -0.04 1.64 1.52 2kk6A4 LEU 53 HD13 0.21 0.05 -0.13 -0.04 0.93 1.02 2kk6A4 LEU 53 HD23 -0.12 -0.02 -0.12 -0.04 0.89 0.60 2kk6A4 SER 54 H 0.23 0.70 0.37 -0.55 8.46 9.21 2kk6A4 SER 54 HA 0.11 0.26 1.03 -0.75 4.49 5.14 2kk6A4 SER 54 HB2 0.25 -0.07 -0.11 -0.04 3.95 3.99 2kk6A4 SER 54 HB3 0.15 0.02 0.20 -0.04 3.93 4.26 2kk6A4 VAL 55 H -0.10 0.68 0.26 -0.55 8.24 8.53 2kk6A4 VAL 55 HA 0.16 0.40 1.19 -0.75 4.13 5.13 2kk6A4 VAL 55 HB 0.13 -0.06 -0.11 -0.04 2.12 2.03 2kk6A4 VAL 55 HG13 0.03 -0.03 -0.07 -0.04 0.97 0.86 2kk6A4 VAL 55 HG23 0.10 0.05 -0.28 -0.04 0.95 0.78 2kk6A4 TYR 56 H 0.19 0.79 0.24 -0.55 8.29 8.96 2kk6A4 TYR 56 HA -0.05 0.21 0.89 -0.75 4.56 4.86 2kk6A4 TYR 56 HB2 -0.00 0.05 0.01 -0.04 3.06 3.07 2kk6A4 TYR 56 HB3 0.02 0.07 0.16 -0.04 2.98 3.19 2kk6A4 TYR 56 HD2 -0.01 -0.00 -0.63 -0.04 7.15 6.47 2kk6A4 TYR 56 HE2 -0.00 -0.01 -0.33 -0.04 6.85 6.46 2kk6A4 SER 57 H -0.31 0.77 0.36 -0.55 8.46 8.74 2kk6A4 SER 57 HA -0.16 0.02 0.87 -0.75 4.49 4.46 2kk6A4 SER 57 HB2 -0.04 0.06 -0.20 -0.04 3.95 3.73 2kk6A4 SER 57 HB3 -0.08 0.03 -0.02 -0.04 3.93 3.82 2kk6A4 ASP 58 H -0.14 0.17 0.16 -0.55 8.40 8.05 2kk6A4 ASP 58 HA -0.09 0.05 0.32 -0.75 4.63 4.16 2kk6A4 ASP 58 HB2 -0.11 0.21 -0.09 -0.04 2.71 2.68 2kk6A4 ASP 58 HB3 -0.07 0.02 0.18 -0.04 2.70 2.80 2kk6A4 GLY 59 H -0.41 -0.01 -0.37 -0.55 8.43 7.10 2kk6A4 GLY 59 HA2 -0.29 0.02 0.16 -0.51 4.01 3.39 2kk6A4 GLY 59 HA3 -0.09 0.11 0.53 -0.51 4.01 4.05 2kk6A4 GLN 60 H -0.46 0.30 -0.36 -0.55 8.47 7.41 2kk6A4 GLN 60 HA -0.05 0.15 0.79 -0.75 4.36 4.50 2kk6A4 GLN 60 HB2 -0.13 0.09 -0.02 -0.04 2.15 2.05 2kk6A4 GLN 60 HB3 -0.08 -0.03 -0.03 -0.04 2.02 1.84 2kk6A4 GLN 60 HG2 -0.04 0.01 -0.12 -0.04 2.40 2.21 2kk6A4 GLN 60 HG3 -0.09 0.11 -0.51 -0.04 2.39 1.85 2kk6A4 GLN 60 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 2kk6A4 GLN 60 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.57 2kk6A4 ARG 61 H -0.01 0.15 0.08 -0.55 8.46 8.13 2kk6A4 ARG 61 HA -0.05 0.18 0.79 -0.75 4.34 4.50 2kk6A4 ARG 61 HB2 0.06 -0.05 0.14 -0.04 1.90 2.02 2kk6A4 ARG 61 HB3 -0.14 0.00 -0.04 -0.04 1.80 1.58 2kk6A4 ARG 61 HG2 0.13 -0.04 -0.03 -0.04 1.67 1.69 2kk6A4 ARG 61 HG3 0.10 0.08 -0.08 -0.04 1.67 1.73 2kk6A4 ARG 61 HD2 0.41 -0.08 -0.29 -0.04 3.22 3.22 2kk6A4 ARG 61 HD3 0.14 -0.04 -0.06 -0.04 3.22 3.23 2kk6A4 ARG 62 H -0.24 0.66 0.35 -0.55 8.46 8.68 2kk6A4 ARG 62 HA -0.39 0.05 0.64 -0.75 4.34 3.89 2kk6A4 ARG 62 HB2 -0.19 0.10 0.16 -0.04 1.90 1.93 2kk6A4 ARG 62 HB3 -0.49 -0.08 -0.03 -0.04 1.80 1.15 2kk6A4 ARG 62 HG2 -0.14 0.05 -0.11 -0.04 1.67 1.42 2kk6A4 ARG 62 HG3 -0.03 -0.05 -0.05 -0.04 1.67 1.50 2kk6A4 ARG 62 HD2 0.12 -0.09 -0.07 -0.04 3.22 3.15 2kk6A4 ARG 62 HD3 -0.11 0.01 -0.04 -0.04 3.22 3.04 2kk6A4 HIS 63 H -0.52 0.17 0.18 -0.55 8.41 7.70 2kk6A4 HIS 63 HA -0.26 0.48 1.10 -0.75 4.63 5.20 2kk6A4 HIS 63 HB2 -0.13 -0.05 0.11 -0.04 3.26 3.16 2kk6A4 HIS 63 HB3 -0.06 -0.02 -0.03 -0.04 3.20 3.05 2kk6A4 HIS 63 HD2 -0.06 0.00 -0.05 -0.04 6.97 6.82 2kk6A4 HIS 63 HE1 0.00 0.02 -0.18 -0.04 7.75 7.55 2kk6A4 PHE 64 H 0.04 0.52 0.24 -0.55 8.34 8.59 2kk6A4 PHE 64 HA 0.14 0.16 0.99 -0.75 4.62 5.16 2kk6A4 PHE 64 HB2 -0.02 -0.03 0.05 -0.04 3.15 3.12 2kk6A4 PHE 64 HB3 0.14 0.05 -0.01 -0.04 3.06 3.19 2kk6A4 PHE 64 HD2 -0.11 0.06 -0.08 -0.04 7.28 7.11 2kk6A4 PHE 64 HE2 -0.10 0.04 -0.10 -0.04 7.38 7.18 2kk6A4 PHE 64 HZ -0.09 0.02 -0.08 -0.04 7.32 7.13 2kk6A4 ILE 65 H 0.30 0.17 0.18 -0.55 8.25 8.35 2kk6A4 ILE 65 HA 0.22 0.09 0.70 -0.75 4.18 4.44 2kk6A4 ILE 65 HB 0.16 0.02 0.10 -0.04 1.89 2.12 2kk6A4 ILE 65 HG12 0.12 0.00 -0.09 -0.04 1.49 1.48 2kk6A4 ILE 65 HG13 0.14 -0.03 -0.02 -0.04 1.21 1.26 2kk6A4 ILE 65 HG23 0.11 0.01 -0.18 -0.04 0.93 0.84 2kk6A4 ILE 65 HD13 0.08 0.01 -0.03 -0.04 0.88 0.89 2kk6A4 ILE 66 H 0.15 0.66 0.36 -0.55 8.25 8.88 2kk6A4 ILE 66 HA -0.17 0.20 0.70 -0.75 4.18 4.14 2kk6A4 ILE 66 HB 0.12 -0.07 0.23 -0.04 1.89 2.13 2kk6A4 ILE 66 HG12 -0.92 -0.01 -0.20 -0.04 1.49 0.32 2kk6A4 ILE 66 HG13 0.08 0.08 -0.07 -0.04 1.21 1.25 2kk6A4 ILE 66 HG23 -0.02 -0.02 -0.27 -0.04 0.93 0.58 2kk6A4 ILE 66 HD13 0.04 -0.04 -0.15 -0.04 0.88 0.69 2kk6A4 GLN 67 H 0.03 0.71 0.32 -0.55 8.47 8.99 2kk6A4 GLN 67 HA 0.11 0.07 0.79 -0.75 4.36 4.58 2kk6A4 GLN 67 HB2 0.04 0.06 0.09 -0.04 2.15 2.30 2kk6A4 GLN 67 HB3 0.04 -0.02 -0.08 -0.04 2.02 1.92 2kk6A4 GLN 67 HG2 0.06 -0.01 -0.04 -0.04 2.40 2.36 2kk6A4 GLN 67 HG3 0.07 -0.02 -0.07 -0.04 2.39 2.33 2kk6A4 GLN 67 HE21 0.09 -0.06 -0.12 -0.04 6.97 6.84 2kk6A4 GLN 67 HE22 0.13 0.04 -0.06 -0.04 7.69 7.76 2kk6A4 TYR 68 H 0.20 0.19 0.13 -0.55 8.29 8.26 2kk6A4 TYR 68 HA -0.17 0.13 0.62 -0.75 4.56 4.39 2kk6A4 TYR 68 HB2 0.08 0.05 0.06 -0.04 3.06 3.22 2kk6A4 TYR 68 HB3 0.01 0.01 0.20 -0.04 2.98 3.16 2kk6A4 TYR 68 HD2 -0.63 0.03 -0.15 -0.04 7.15 6.35 2kk6A4 TYR 68 HE2 -0.25 0.07 -0.13 -0.04 6.85 6.49 2kk6A4 VAL 69 H -0.23 0.81 0.23 -0.55 8.24 8.50 2kk6A4 VAL 69 HA -0.26 0.10 0.91 -0.75 4.13 4.13 2kk6A4 VAL 69 HB -0.10 0.07 0.04 -0.04 2.12 2.09 2kk6A4 VAL 69 HG13 -0.09 -0.00 -0.11 -0.04 0.97 0.72 2kk6A4 VAL 69 HG23 -0.04 0.01 -0.31 -0.04 0.95 0.56 2kk6A4 ASP 70 H -0.29 0.19 0.11 -0.55 8.40 7.86 2kk6A4 ASP 70 HA -0.19 0.04 0.32 -0.75 4.63 4.05 2kk6A4 ASP 70 HB2 -0.13 0.17 -0.10 -0.04 2.71 2.61 2kk6A4 ASP 70 HB3 -0.11 0.01 0.15 -0.04 2.70 2.72 2kk6A4 ASN 71 H -0.62 0.08 -0.22 -0.55 8.53 7.22 2kk6A4 ASN 71 HA -0.17 -0.00 0.20 -0.75 4.76 4.04 2kk6A4 ASN 71 HB2 -0.07 0.25 0.04 -0.04 2.88 3.07 2kk6A4 ASN 71 HB3 0.01 -0.02 0.18 -0.04 2.79 2.91 2kk6A4 ASN 71 HD21 -0.03 0.05 -0.08 -0.04 7.03 6.93 2kk6A4 ASN 71 HD22 -0.02 -0.01 -0.06 -0.04 7.74 7.61 2kk6A4 MET 72 H -0.34 0.34 -0.87 -0.55 8.47 7.05 2kk6A4 MET 72 HA -0.05 0.11 0.63 -0.75 4.52 4.45 2kk6A4 MET 72 HB2 -0.11 0.16 -0.07 -0.04 2.15 2.09 2kk6A4 MET 72 HB3 -0.04 -0.09 -0.46 -0.04 2.03 1.40 2kk6A4 MET 72 HG2 -0.03 -0.10 -0.25 -0.04 2.63 2.20 2kk6A4 MET 72 HG3 -0.09 0.23 -0.28 -0.04 2.56 2.38 2kk6A4 MET 72 HE3 -0.08 0.01 -0.03 -0.04 2.10 1.95 2kk6A4 TYR 73 H 0.20 0.67 0.05 -0.55 8.29 8.66 2kk6A4 TYR 73 HA 0.08 0.20 0.68 -0.75 4.56 4.77 2kk6A4 TYR 73 HB2 0.05 -0.01 0.05 -0.04 3.06 3.10 2kk6A4 TYR 73 HB3 -0.02 -0.00 -0.10 -0.04 2.98 2.82 2kk6A4 TYR 73 HD2 0.10 0.11 -0.25 -0.04 7.15 7.06 2kk6A4 TYR 73 HE2 -0.07 0.17 0.00 -0.04 6.85 6.92 2kk6A4 ARG 74 H 0.04 0.72 0.27 -0.55 8.46 8.94 2kk6A4 ARG 74 HA 0.06 0.16 0.90 -0.75 4.34 4.70 2kk6A4 ARG 74 HB2 0.05 -0.08 -0.41 -0.04 1.90 1.42 2kk6A4 ARG 74 HB3 0.02 -0.03 -0.40 -0.04 1.80 1.35 2kk6A4 ARG 74 HG2 -0.01 0.16 0.06 -0.04 1.67 1.84 2kk6A4 ARG 74 HG3 0.02 -0.06 -0.15 -0.04 1.67 1.43 2kk6A4 ARG 74 HD2 -0.03 0.01 -0.13 -0.04 3.22 3.04 2kk6A4 ARG 74 HD3 -0.03 -0.07 -0.10 -0.04 3.22 2.98 2kk6A4 PHE 75 H 0.20 0.23 0.12 -0.55 8.34 8.34 2kk6A4 PHE 75 HA 0.09 0.31 0.77 -0.75 4.62 5.04 2kk6A4 PHE 75 HB2 -0.03 0.05 0.12 -0.04 3.15 3.24 2kk6A4 PHE 75 HB3 -0.04 -0.05 -0.08 -0.04 3.06 2.84 2kk6A4 PHE 75 HD2 0.06 0.06 -0.15 -0.04 7.28 7.20 2kk6A4 PHE 75 HE2 -0.01 0.05 -0.13 -0.04 7.38 7.25 2kk6A4 PHE 75 HZ -0.03 -0.02 -0.13 -0.04 7.32 7.10 2kk6A4 GLU 76 H 0.17 -0.04 0.09 -0.55 8.60 8.27 2kk6A4 GLU 76 HA 0.08 0.22 0.53 -0.75 4.29 4.37 2kk6A4 GLU 76 HB2 0.05 0.04 0.08 -0.04 2.09 2.21 2kk6A4 GLU 76 HB3 0.07 0.07 -0.03 -0.04 1.99 2.06 2kk6A4 GLU 76 HG2 0.03 0.02 0.12 -0.04 2.34 2.47 2kk6A4 GLU 76 HG3 0.04 0.02 0.06 -0.04 2.34 2.41 2kk6A4 GLY 77 H 0.08 -0.02 0.13 -0.55 8.43 8.07 2kk6A4 GLY 77 HA2 0.02 0.27 0.91 -0.51 4.01 4.70 2kk6A4 GLY 77 HA3 0.02 -0.01 0.37 -0.51 4.01 3.88 2kk6A4 THR 78 H 0.05 0.06 0.18 -0.55 8.28 8.02 2kk6A4 THR 78 HA -0.04 0.09 0.46 -0.75 4.39 4.14 2kk6A4 THR 78 HB 0.07 0.00 0.15 -0.04 4.32 4.51 2kk6A4 THR 78 HG23 -0.15 0.02 -0.07 -0.04 1.22 0.98 2kk6A4 GLY 79 H -0.10 0.20 0.21 -0.55 8.43 8.19 2kk6A4 GLY 79 HA2 0.18 0.17 0.89 -0.51 4.01 4.74 2kk6A4 GLY 79 HA3 0.04 0.04 -0.04 -0.51 4.01 3.54 2kk6A4 PHE 80 H 0.34 0.57 0.25 -0.55 8.34 8.95 2kk6A4 PHE 80 HA 0.04 0.20 0.95 -0.75 4.62 5.05 2kk6A4 PHE 80 HB2 0.11 0.03 0.06 -0.04 3.15 3.31 2kk6A4 PHE 80 HB3 0.06 -0.13 -0.01 -0.04 3.06 2.94 2kk6A4 PHE 80 HD2 0.04 -0.04 -0.07 -0.04 7.28 7.16 2kk6A4 PHE 80 HE2 -0.22 0.02 -0.08 -0.04 7.38 7.05 2kk6A4 PHE 80 HZ 0.02 0.03 -0.10 -0.04 7.32 7.23 2kk6A4 SER 81 H 0.15 0.19 0.17 -0.55 8.46 8.42 2kk6A4 SER 81 HA 0.11 0.30 0.55 -0.75 4.49 4.70 2kk6A4 SER 81 HB2 0.11 -0.08 0.10 -0.04 3.95 4.04 2kk6A4 SER 81 HB3 0.10 0.06 0.16 -0.04 3.93 4.21 2kk6A4 ASN 82 H 0.27 0.02 -0.42 -0.55 8.53 7.85 2kk6A4 ASN 82 HA 0.20 0.24 0.95 -0.75 4.76 5.39 2kk6A4 ASN 82 HB2 0.10 -0.09 0.07 -0.04 2.88 2.92 2kk6A4 ASN 82 HB3 0.05 -0.02 0.03 -0.04 2.79 2.81 2kk6A4 ASN 82 HD21 0.12 -0.09 -0.07 -0.04 7.03 6.95 2kk6A4 ASN 82 HD22 0.09 0.09 -0.09 -0.04 7.74 7.79 2kk6A4 ILE 83 H -0.32 0.21 0.12 -0.55 8.25 7.71 2kk6A4 ILE 83 HA -0.22 0.11 0.40 -0.75 4.18 3.72 2kk6A4 ILE 83 HB -0.37 -0.01 0.11 -0.04 1.89 1.58 2kk6A4 ILE 83 HG12 -1.28 0.04 -0.00 -0.04 1.49 0.20 2kk6A4 ILE 83 HG13 -1.44 0.00 0.08 -0.04 1.21 -0.18 2kk6A4 ILE 83 HG23 -0.16 0.01 -0.13 -0.04 0.93 0.61 2kk6A4 ILE 83 HD13 -0.94 0.01 -0.02 -0.04 0.88 -0.11 2kk6A4 PRO 84 HA 0.70 0.10 0.41 -0.51 4.44 5.13 2kk6A4 PRO 84 HB2 0.12 0.07 -0.05 -0.04 2.28 2.38 2kk6A4 PRO 84 HB3 0.08 0.13 0.01 -0.04 2.02 2.20 2kk6A4 PRO 84 HG2 0.03 -0.03 -0.00 -0.04 2.03 1.99 2kk6A4 PRO 84 HG3 -0.03 0.08 0.03 -0.04 2.03 2.07 2kk6A4 PRO 84 HD2 -0.09 -0.06 0.11 -0.04 3.68 3.60 2kk6A4 PRO 84 HD3 -0.11 0.12 0.11 -0.04 3.65 3.73 2kk6A4 GLN 85 H 0.06 0.10 -0.31 -0.55 8.47 7.78 2kk6A4 GLN 85 HA -0.01 0.03 0.35 -0.75 4.36 3.98 2kk6A4 GLN 85 HB2 0.07 -0.01 0.07 -0.04 2.15 2.24 2kk6A4 GLN 85 HB3 -0.06 0.04 -0.02 -0.04 2.02 1.94 2kk6A4 GLN 85 HG2 0.04 -0.03 -0.02 -0.04 2.40 2.35 2kk6A4 GLN 85 HG3 0.05 0.03 0.00 -0.04 2.39 2.43 2kk6A4 GLN 85 HE21 0.06 0.04 -0.01 -0.04 6.97 7.02 2kk6A4 GLN 85 HE22 0.01 0.01 -0.00 -0.04 7.69 7.67 2kk6A4 LEU 86 H 0.01 0.48 -0.24 -0.55 8.37 8.07 2kk6A4 LEU 86 HA -0.29 0.02 0.43 -0.75 4.35 3.76 2kk6A4 LEU 86 HB2 0.19 0.04 0.15 -0.04 1.64 1.97 2kk6A4 LEU 86 HB3 0.02 0.16 0.21 -0.04 1.64 1.99 2kk6A4 LEU 86 HG 0.24 0.00 -0.25 -0.04 1.64 1.60 2kk6A4 LEU 86 HD13 0.49 -0.01 0.10 -0.04 0.93 1.48 2kk6A4 LEU 86 HD23 -0.26 -0.01 -0.15 -0.04 0.89 0.43 2kk6A4 ILE 87 H -0.12 0.41 -0.09 -0.55 8.25 7.90 2kk6A4 ILE 87 HA -0.19 0.09 0.44 -0.75 4.18 3.77 2kk6A4 ILE 87 HB -1.23 0.03 0.11 -0.04 1.89 0.76 2kk6A4 ILE 87 HG12 -0.22 0.04 0.00 -0.04 1.49 1.27 2kk6A4 ILE 87 HG13 -0.66 -0.01 -0.08 -0.04 1.21 0.42 2kk6A4 ILE 87 HG23 -0.96 0.00 -0.16 -0.04 0.93 -0.23 2kk6A4 ILE 87 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.72 2kk6A4 ASP 88 H -0.10 0.68 0.05 -0.55 8.40 8.49 2kk6A4 ASP 88 HA 0.02 0.03 0.36 -0.75 4.63 4.29 2kk6A4 ASP 88 HB2 0.21 0.03 0.08 -0.04 2.71 2.98 2kk6A4 ASP 88 HB3 0.05 -0.08 0.11 -0.04 2.70 2.74 2kk6A4 HIS 89 H -0.11 0.57 -0.11 -0.55 8.41 8.21 2kk6A4 HIS 89 HA -0.08 0.01 0.39 -0.75 4.63 4.20 2kk6A4 HIS 89 HB2 -0.32 -0.05 0.13 -0.04 3.26 2.98 2kk6A4 HIS 89 HB3 -0.82 0.10 0.02 -0.04 3.20 2.45 2kk6A4 HIS 89 HD2 0.15 0.03 -0.08 -0.04 6.97 7.02 2kk6A4 HIS 89 HE1 0.04 0.00 -0.01 -0.04 7.75 7.74 2kk6A4 HIS 90 H -0.07 0.33 -0.38 -0.55 8.41 7.75 2kk6A4 HIS 90 HA -0.05 0.01 0.63 -0.75 4.63 4.46 2kk6A4 HIS 90 HB2 -0.13 0.15 0.26 -0.04 3.26 3.50 2kk6A4 HIS 90 HB3 -0.15 -0.03 -0.05 -0.04 3.20 2.93 2kk6A4 HIS 90 HD2 -0.07 0.12 -0.36 -0.04 6.97 6.61 2kk6A4 HIS 90 HE1 0.33 -0.05 0.03 -0.04 7.75 8.02 2kk6A4 TYR 91 H 0.06 0.58 -0.12 -0.55 8.29 8.26 2kk6A4 TYR 91 HA -0.09 0.11 0.48 -0.75 4.56 4.31 2kk6A4 TYR 91 HB2 -0.07 -0.03 0.06 -0.04 3.06 2.98 2kk6A4 TYR 91 HB3 -0.03 0.12 0.21 -0.04 2.98 3.24 2kk6A4 TYR 91 HD2 0.07 -0.00 -0.21 -0.04 7.15 6.97 2kk6A4 TYR 91 HE2 0.12 -0.12 -0.06 -0.04 6.85 6.75 2kk6A4 THR 92 H 0.03 0.56 0.02 -0.55 8.28 8.34 2kk6A4 THR 92 HA -0.09 0.04 0.41 -0.75 4.39 4.00 2kk6A4 THR 92 HB -0.11 -0.03 0.02 -0.04 4.32 4.16 2kk6A4 THR 92 HG23 0.07 0.06 0.02 -0.04 1.22 1.33 2kk6A4 THR 93 H -0.23 0.42 -0.23 -0.55 8.28 7.69 2kk6A4 THR 93 HA -0.14 0.05 0.57 -0.75 4.39 4.12 2kk6A4 THR 93 HB -0.09 -0.07 0.09 -0.04 4.32 4.20 2kk6A4 THR 93 HG23 -0.29 0.00 0.06 -0.04 1.22 0.95 2kk6A4 LYS 94 H -0.15 0.19 -0.60 -0.55 8.42 7.30 2kk6A4 LYS 94 HA -0.15 0.09 0.35 -0.75 4.32 3.86 2kk6A4 LYS 94 HB2 -0.16 0.05 -0.17 -0.04 1.87 1.55 2kk6A4 LYS 94 HB3 -0.09 0.07 0.15 -0.04 1.79 1.87 2kk6A4 LYS 94 HG2 -0.10 -0.08 0.05 -0.04 1.46 1.29 2kk6A4 LYS 94 HG3 -0.09 -0.08 0.13 -0.04 1.46 1.38 2kk6A4 LYS 94 HD2 -0.19 0.17 0.10 -0.04 1.69 1.73 2kk6A4 LYS 94 HD3 -0.23 -0.00 0.07 -0.04 1.68 1.48 2kk6A4 LYS 94 HE2 -0.07 -0.07 -0.10 -0.04 2.99 2.71 2kk6A4 LYS 94 HE3 -0.09 -0.02 -0.01 -0.04 2.99 2.83 2kk6A4 GLN 95 H -0.05 0.28 -0.13 -0.55 8.47 8.02 2kk6A4 GLN 95 HA -0.03 0.13 0.60 -0.75 4.36 4.31 2kk6A4 GLN 95 HB2 -0.06 -0.01 -0.02 -0.04 2.15 2.02 2kk6A4 GLN 95 HB3 0.01 0.07 -0.05 -0.04 2.02 2.01 2kk6A4 GLN 95 HG2 -0.03 0.10 -0.05 -0.04 2.40 2.37 2kk6A4 GLN 95 HG3 -0.02 -0.04 -0.01 -0.04 2.39 2.28 2kk6A4 GLN 95 HE21 0.00 0.02 -0.00 -0.04 6.97 6.95 2kk6A4 GLN 95 HE22 -0.00 -0.05 0.00 -0.04 7.69 7.59 2kk6A4 VAL 96 H -0.01 0.06 0.05 -0.55 8.24 7.80 2kk6A4 VAL 96 HA -0.10 0.21 0.14 -0.75 4.13 3.63 2kk6A4 VAL 96 HB -0.12 -0.13 -0.19 -0.04 2.12 1.64 2kk6A4 VAL 96 HG13 -0.05 0.04 -0.13 -0.04 0.97 0.79 2kk6A4 VAL 96 HG23 -0.03 -0.01 -0.21 -0.04 0.95 0.66 2kk6A4 ILE 97 H -0.30 0.63 0.22 -0.55 8.25 8.26 2kk6A4 ILE 97 HA -0.68 0.15 0.63 -0.75 4.18 3.53 2kk6A4 ILE 97 HB -0.78 -0.12 0.18 -0.04 1.89 1.13 2kk6A4 ILE 97 HG12 -0.44 0.18 -0.03 -0.04 1.49 1.16 2kk6A4 ILE 97 HG13 -0.50 -0.03 -0.10 -0.04 1.21 0.54 2kk6A4 ILE 97 HG23 -1.55 -0.01 -0.16 -0.04 0.93 -0.84 2kk6A4 ILE 97 HD13 -0.90 0.01 -0.08 -0.04 0.88 -0.13 2kk6A4 THR 98 H -0.65 0.11 0.13 -0.55 8.28 7.32 2kk6A4 THR 98 HA -0.18 0.20 0.87 -0.75 4.39 4.51 2kk6A4 THR 98 HB -0.18 -0.05 0.03 -0.04 4.32 4.08 2kk6A4 THR 98 HG23 -0.35 0.03 -0.16 -0.04 1.22 0.70 2kk6A4 LYS 99 H -0.07 0.21 0.09 -0.55 8.42 8.10 2kk6A4 LYS 99 HA -0.06 0.12 0.32 -0.75 4.32 3.95 2kk6A4 LYS 99 HB2 -0.02 -0.02 0.08 -0.04 1.87 1.86 2kk6A4 LYS 99 HB3 -0.02 0.09 0.02 -0.04 1.79 1.83 2kk6A4 LYS 99 HG2 -0.02 -0.04 0.00 -0.04 1.46 1.36 2kk6A4 LYS 99 HG3 -0.01 0.03 0.02 -0.04 1.46 1.46 2kk6A4 LYS 99 HD2 -0.02 0.04 0.00 -0.04 1.69 1.68 2kk6A4 LYS 99 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 2kk6A4 LYS 99 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 2kk6A4 LYS 99 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 2kk6A4 LYS 100 H -0.05 -0.02 -0.31 -0.55 8.42 7.49 2kk6A4 LYS 100 HA -0.00 0.13 0.36 -0.75 4.32 4.06 2kk6A4 LYS 100 HB2 0.03 0.08 0.04 -0.04 1.87 1.98 2kk6A4 LYS 100 HB3 0.01 -0.00 0.06 -0.04 1.79 1.82 2kk6A4 LYS 100 HG2 -0.03 -0.19 -0.03 -0.04 1.46 1.16 2kk6A4 LYS 100 HG3 0.07 0.06 -0.16 -0.04 1.46 1.38 2kk6A4 LYS 100 HD2 0.12 0.02 -0.01 -0.04 1.69 1.78 2kk6A4 LYS 100 HD3 0.09 0.05 -0.02 -0.04 1.68 1.76 2kk6A4 LYS 100 HE2 0.04 0.00 0.01 -0.04 2.99 3.00 2kk6A4 LYS 100 HE3 0.04 -0.06 0.01 -0.04 2.99 2.95 2kk6A4 SER 101 H -0.07 0.03 -0.34 -0.55 8.46 7.53 2kk6A4 SER 101 HA 0.02 0.27 0.88 -0.75 4.49 4.90 2kk6A4 SER 101 HB2 0.18 0.03 -0.09 -0.04 3.95 4.03 2kk6A4 SER 101 HB3 0.12 -0.12 0.02 -0.04 3.93 3.91 2kk6A4 GLY 102 H -0.12 0.41 0.19 -0.55 8.43 8.36 2kk6A4 GLY 102 HA2 -0.09 -0.02 0.24 -0.51 4.01 3.63 2kk6A4 GLY 102 HA3 -0.05 0.15 0.42 -0.51 4.01 4.02 2kk6A4 VAL 103 H -0.16 -0.05 0.02 -0.55 8.24 7.50 2kk6A4 VAL 103 HA -0.04 0.18 0.63 -0.75 4.13 4.15 2kk6A4 VAL 103 HB -0.01 -0.12 0.03 -0.04 2.12 1.98 2kk6A4 VAL 103 HG13 0.01 0.04 -0.17 -0.04 0.97 0.81 2kk6A4 VAL 103 HG23 0.14 -0.00 -0.15 -0.04 0.95 0.90 2kk6A4 VAL 104 H -0.06 0.17 0.12 -0.55 8.24 7.92 2kk6A4 VAL 104 HA -0.12 0.23 0.66 -0.75 4.13 4.14 2kk6A4 VAL 104 HB -0.06 -0.05 -0.06 -0.04 2.12 1.92 2kk6A4 VAL 104 HG13 -0.08 0.07 -0.28 -0.04 0.97 0.64 2kk6A4 VAL 104 HG23 -0.06 0.01 -0.25 -0.04 0.95 0.60 2kk6A4 LEU 105 H -0.16 0.28 -0.02 -0.55 8.37 7.92 2kk6A4 LEU 105 HA -0.38 0.13 0.64 -0.75 4.35 3.99 2kk6A4 LEU 105 HB2 -0.18 0.02 0.01 -0.04 1.64 1.45 2kk6A4 LEU 105 HB3 -0.78 0.00 -0.07 -0.04 1.64 0.75 2kk6A4 LEU 105 HG -0.40 0.02 -0.12 -0.04 1.64 1.10 2kk6A4 LEU 105 HD13 -0.46 -0.02 -0.06 -0.04 0.93 0.35 2kk6A4 LEU 105 HD23 -1.04 0.00 -0.19 -0.04 0.89 -0.38 2kk6A4 LEU 106 H 0.22 0.39 0.20 -0.55 8.37 8.63 2kk6A4 LEU 106 HA 0.32 0.10 0.59 -0.75 4.35 4.61 2kk6A4 LEU 106 HB2 0.11 -0.04 0.05 -0.04 1.64 1.72 2kk6A4 LEU 106 HB3 0.03 0.07 -0.11 -0.04 1.64 1.59 2kk6A4 LEU 106 HG 0.14 0.02 -0.00 -0.04 1.64 1.75 2kk6A4 LEU 106 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 2kk6A4 LEU 106 HD23 0.04 -0.03 -0.10 -0.04 0.89 0.76 2kk6A4 ASN 107 H 0.36 0.09 0.08 -0.55 8.53 8.52 2kk6A4 ASN 107 HA 0.16 0.02 0.36 -0.75 4.76 4.55 2kk6A4 ASN 107 HB2 0.07 0.03 0.05 -0.04 2.88 2.98 2kk6A4 ASN 107 HB3 0.10 -0.04 0.06 -0.04 2.79 2.88 2kk6A4 ASN 107 HD21 0.10 0.07 -0.09 -0.04 7.03 7.07 2kk6A4 ASN 107 HD22 0.10 -0.04 -0.11 -0.04 7.74 7.65 2kk6A4 PRO 108 HA -0.89 0.09 0.57 -0.51 4.44 3.69 2kk6A4 PRO 108 HB2 -0.20 0.04 -0.14 -0.04 2.28 1.95 2kk6A4 PRO 108 HB3 -0.93 -0.00 0.00 -0.04 2.02 1.05 2kk6A4 PRO 108 HG2 -0.10 0.02 -0.00 -0.04 2.03 1.91 2kk6A4 PRO 108 HG3 -0.26 -0.01 -0.02 -0.04 2.03 1.70 2kk6A4 PRO 108 HD2 0.01 0.06 0.15 -0.04 3.68 3.86 2kk6A4 PRO 108 HD3 0.05 0.07 -0.03 -0.04 3.65 3.70 2kk6A4 ILE 109 H -0.24 0.34 0.28 -0.55 8.25 8.07 2kk6A4 ILE 109 HA -0.02 0.11 0.70 -0.75 4.18 4.21 2kk6A4 ILE 109 HB -0.04 0.02 0.16 -0.04 1.89 1.99 2kk6A4 ILE 109 HG12 -0.07 -0.10 0.10 -0.04 1.49 1.38 2kk6A4 ILE 109 HG13 -0.05 0.00 -0.04 -0.04 1.21 1.08 2kk6A4 ILE 109 HG23 0.02 0.04 -0.07 -0.04 0.93 0.88 2kk6A4 ILE 109 HD13 -0.02 0.00 -0.03 -0.04 0.88 0.79 2kk6A4 PRO 110 HA -0.04 0.06 0.27 -0.51 4.44 4.22 2kk6A4 PRO 110 HB2 -0.05 -0.01 0.01 -0.04 2.28 2.19 2kk6A4 PRO 110 HB3 -0.04 -0.04 0.07 -0.04 2.02 1.98 2kk6A4 PRO 110 HG2 -0.01 -0.01 -0.01 -0.04 2.03 1.96 2kk6A4 PRO 110 HG3 -0.02 0.00 0.05 -0.04 2.03 2.02 2kk6A4 PRO 110 HD2 0.00 0.04 0.23 -0.04 3.68 3.91 2kk6A4 PRO 110 HD3 -0.01 0.33 0.25 -0.04 3.65 4.18 2kk6A4 LYS 111 H -0.15 0.07 0.21 -0.55 8.42 7.99 2kk6A4 LYS 111 HA -0.13 0.08 0.91 -0.75 4.32 4.43 2kk6A4 LYS 111 HB2 -0.31 0.05 0.05 -0.04 1.87 1.62 2kk6A4 LYS 111 HB3 -0.91 0.04 0.00 -0.04 1.79 0.88 2kk6A4 LYS 111 HG2 -0.48 0.38 0.08 -0.04 1.46 1.40 2kk6A4 LYS 111 HG3 -0.38 0.10 0.17 -0.04 1.46 1.31 2kk6A4 LYS 111 HD2 -0.21 0.01 -0.16 -0.04 1.69 1.29 2kk6A4 LYS 111 HD3 -0.19 -0.14 0.19 -0.04 1.68 1.50 2kk6A4 LYS 111 HE2 -0.17 0.05 0.01 -0.04 2.99 2.84 2kk6A4 LYS 111 HE3 -0.12 -0.06 -0.03 -0.04 2.99 2.74 2kk6A4 ASP 112 H -0.11 0.12 0.09 -0.55 8.40 7.96 2kk6A4 ASP 112 HA -0.14 0.18 0.79 -0.75 4.63 4.70 2kk6A4 ASP 112 HB2 -0.17 -0.24 0.23 -0.04 2.71 2.49 2kk6A4 ASP 112 HB3 -0.11 0.05 0.09 -0.04 2.70 2.69 2kk6A4 LYS 113 H -0.26 0.05 0.14 -0.55 8.42 7.80 2kk6A4 LYS 113 HA -0.58 0.22 0.53 -0.75 4.32 3.74 2kk6A4 LYS 113 HB2 -0.32 -0.02 0.17 -0.04 1.87 1.65 2kk6A4 LYS 113 HB3 -0.21 0.15 -0.07 -0.04 1.79 1.62 2kk6A4 LYS 113 HG2 -0.13 0.03 -0.04 -0.04 1.46 1.27 2kk6A4 LYS 113 HG3 -0.18 -0.05 -0.07 -0.04 1.46 1.11 2kk6A4 LYS 113 HD2 -0.27 -0.02 -0.36 -0.04 1.69 1.00 2kk6A4 LYS 113 HD3 -0.21 -0.01 -0.06 -0.04 1.68 1.36 2kk6A4 LYS 113 HE2 -0.11 -0.02 -0.05 -0.04 2.99 2.77 2kk6A4 LYS 113 HE3 -0.09 0.02 -0.03 -0.04 2.99 2.85 2kk6A4 LYS 114 H -0.40 0.05 0.10 -0.55 8.42 7.62 2kk6A4 LYS 114 HA -0.48 0.13 0.67 -0.75 4.32 3.89 2kk6A4 LYS 114 HB2 -0.15 -0.00 0.10 -0.04 1.87 1.78 2kk6A4 LYS 114 HB3 -0.19 -0.02 0.11 -0.04 1.79 1.65 2kk6A4 LYS 114 HG2 -0.10 0.00 -0.27 -0.04 1.46 1.06 2kk6A4 LYS 114 HG3 -0.09 0.04 -0.01 -0.04 1.46 1.36 2kk6A4 LYS 114 HD2 -0.13 -0.01 0.07 -0.04 1.69 1.57 2kk6A4 LYS 114 HD3 -0.22 -0.04 0.14 -0.04 1.68 1.52 2kk6A4 LYS 114 HE2 -0.05 0.02 -0.05 -0.04 2.99 2.88 2kk6A4 LYS 114 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.89 2kk6A4 TRP 115 H -0.21 0.17 0.19 -0.55 7.97 7.57 2kk6A4 TRP 115 HA -0.01 0.23 0.78 -0.75 4.62 4.87 2kk6A4 TRP 115 HB2 -0.01 0.00 0.03 -0.04 3.23 3.22 2kk6A4 TRP 115 HB3 -0.01 0.01 0.12 -0.04 3.23 3.31 2kk6A4 TRP 115 HD1 -0.01 -0.02 0.03 -0.04 7.22 7.17 2kk6A4 TRP 115 HE1 -0.01 -0.02 0.00 -0.04 10.20 10.14 2kk6A4 TRP 115 HE3 -0.01 0.01 -0.05 -0.04 7.59 7.50 2kk6A4 TRP 115 HZ2 -0.01 -0.01 -0.03 -0.04 7.44 7.35 2kk6A4 TRP 115 HZ3 -0.01 0.00 -0.08 -0.04 7.13 7.00 2kk6A4 TRP 115 HH2 -0.01 0.01 -0.05 -0.04 7.19 7.09 2kk6A4 ILE 116 H 0.03 -0.03 -0.11 -0.55 8.25 7.60 2kk6A4 ILE 116 HA 0.03 0.03 0.14 -0.75 4.18 3.62 2kk6A4 ILE 116 HB 0.07 0.26 0.06 -0.04 1.89 2.24 2kk6A4 ILE 116 HG12 0.00 -0.03 -0.10 -0.04 1.49 1.32 2kk6A4 ILE 116 HG13 0.03 -0.02 -0.51 -0.04 1.21 0.67 2kk6A4 ILE 116 HG23 0.03 -0.00 0.02 -0.04 0.93 0.93 2kk6A4 ILE 116 HD13 0.02 0.01 -0.09 -0.04 0.88 0.79