============================================================================= 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. PHE 20 1.000 4.001 -6.008 -1.680 -99.200 -91.000 HIS 24 0.900 -3.443 6.516 -7.915 -99.200 -91.000 PHE 26 1.000 -5.063 12.640 -4.055 -99.200 -91.000 PHE 30 1.000 6.557 5.055 -2.051 -99.200 -91.000 PHE 35 1.000 5.068 -1.002 2.112 -99.200 -91.000 TYR 39 0.840 5.193 -5.710 4.445 -99.200 -91.000 TYR 46 0.840 -4.980 -7.918 3.238 -99.200 -91.000 TYR 48 0.840 -3.261 -5.999 -6.145 -99.200 -91.000 TRP 53 1.040 0.032 9.618 4.135 -99.200 -91.000 TRP6 53 1.020 1.552 10.314 5.801 -99.200 -91.000 TYR 55 0.840 -10.761 11.713 8.402 -99.200 -91.000 PHE 63 1.000 -8.480 -1.595 -0.262 -99.200 -91.000 PHE 64 1.000 -7.853 -10.119 -0.402 -99.200 -91.000 PHE 73 1.000 -8.373 2.205 -15.764 -99.200 -91.000 TYR 83 0.840 -9.561 2.738 3.109 -99.200 -91.000 TYR 85 0.840 -18.476 7.655 -1.017 -99.200 -91.000 TYR 87 0.840 -10.362 7.103 5.118 -99.200 -91.000 PHE 90 1.000 -9.496 20.587 -1.984 -99.200 -91.000 TYR 94 0.840 -5.252 7.217 -2.918 -99.200 -91.000 PHE 95 1.000 1.885 4.414 0.816 -99.200 -91.000 HIS 105 0.900 15.298 -16.979 -5.385 -99.200 -91.000 HIS 106 0.900 19.112 -9.562 -7.856 -99.200 -91.000 HIS 107 0.900 20.267 -15.940 -12.801 -99.200 -91.000 HIS 108 0.900 24.458 -17.813 -5.973 -99.200 -91.000 HIS 109 0.900 31.484 -19.837 -10.921 -99.200 -91.000 HIS 110 0.900 28.699 -23.570 -7.207 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kl5A15 MET 1 HA 0.00 -0.00 0.15 -0.75 4.52 3.92 2kl5A15 MET 1 HB2 0.00 0.01 0.03 -0.04 2.15 2.16 2kl5A15 MET 1 HB3 0.00 -0.10 0.08 -0.04 2.03 1.97 2kl5A15 MET 1 HG2 0.00 0.01 -0.04 -0.04 2.63 2.56 2kl5A15 MET 1 HG3 0.00 0.01 -0.03 -0.04 2.56 2.50 2kl5A15 MET 1 HE3 0.00 0.00 -0.06 -0.04 2.10 2.01 2kl5A15 ILE 2 H 0.00 0.15 0.01 -0.55 8.25 7.86 2kl5A15 ILE 2 HA 0.00 0.08 0.49 -0.75 4.18 4.01 2kl5A15 ILE 2 HB 0.01 0.00 0.13 -0.04 1.89 1.98 2kl5A15 ILE 2 HG12 0.00 0.00 0.13 -0.04 1.49 1.58 2kl5A15 ILE 2 HG13 0.00 0.00 0.18 -0.04 1.21 1.36 2kl5A15 ILE 2 HG23 0.00 -0.00 0.02 -0.04 0.93 0.92 2kl5A15 ILE 2 HD13 0.00 -0.00 0.05 -0.04 0.88 0.89 2kl5A15 GLY 3 H 0.00 0.62 0.24 -0.55 8.43 8.74 2kl5A15 GLY 3 HA2 0.01 0.01 0.28 -0.51 4.01 3.79 2kl5A15 GLY 3 HA3 0.01 0.05 0.59 -0.51 4.01 4.15 2kl5A15 MET 4 H 0.01 0.18 0.05 -0.55 8.47 8.15 2kl5A15 MET 4 HA 0.00 0.02 0.26 -0.75 4.52 4.05 2kl5A15 MET 4 HB2 0.00 0.28 -0.04 -0.04 2.15 2.34 2kl5A15 MET 4 HB3 0.00 -0.04 0.21 -0.04 2.03 2.15 2kl5A15 MET 4 HG2 0.00 -0.03 -0.00 -0.04 2.63 2.55 2kl5A15 MET 4 HG3 0.00 0.01 -0.25 -0.04 2.56 2.28 2kl5A15 MET 4 HE3 -0.00 0.02 -0.03 -0.04 2.10 2.05 2kl5A15 SER 5 H 0.00 -0.01 -0.61 -0.55 8.46 7.30 2kl5A15 SER 5 HA 0.00 0.15 0.50 -0.75 4.49 4.38 2kl5A15 SER 5 HB2 0.00 -0.05 0.09 -0.04 3.95 3.96 2kl5A15 SER 5 HB3 0.00 0.02 0.02 -0.04 3.93 3.94 2kl5A15 GLU 6 H 0.00 0.54 0.13 -0.55 8.60 8.72 2kl5A15 GLU 6 HA 0.00 -0.00 0.33 -0.75 4.29 3.87 2kl5A15 GLU 6 HB2 0.00 0.01 0.18 -0.04 2.09 2.24 2kl5A15 GLU 6 HB3 0.00 -0.03 -0.01 -0.04 1.99 1.91 2kl5A15 GLU 6 HG2 0.00 -0.04 -0.05 -0.04 2.34 2.22 2kl5A15 GLU 6 HG3 0.00 0.21 -0.01 -0.04 2.34 2.49 2kl5A15 LYS 7 H 0.00 0.27 0.21 -0.55 8.42 8.35 2kl5A15 LYS 7 HA -0.00 0.05 0.69 -0.75 4.32 4.31 2kl5A15 LYS 7 HB2 -0.00 0.09 -0.20 -0.04 1.87 1.72 2kl5A15 LYS 7 HB3 -0.00 0.07 0.02 -0.04 1.79 1.83 2kl5A15 LYS 7 HG2 -0.00 -0.02 -0.41 -0.04 1.46 0.99 2kl5A15 LYS 7 HG3 -0.00 -0.06 -0.00 -0.04 1.46 1.35 2kl5A15 LYS 7 HD2 -0.01 0.05 -0.09 -0.04 1.69 1.61 2kl5A15 LYS 7 HD3 -0.01 0.03 -0.12 -0.04 1.68 1.54 2kl5A15 LYS 7 HE2 -0.01 0.02 -0.11 -0.04 2.99 2.85 2kl5A15 LYS 7 HE3 -0.01 -0.02 -0.14 -0.04 2.99 2.77 2kl5A15 ARG 8 H -0.00 0.09 0.09 -0.55 8.46 8.08 2kl5A15 ARG 8 HA 0.00 0.21 0.83 -0.75 4.34 4.63 2kl5A15 ARG 8 HB2 -0.00 -0.00 0.01 -0.04 1.90 1.87 2kl5A15 ARG 8 HB3 -0.01 -0.06 0.01 -0.04 1.80 1.70 2kl5A15 ARG 8 HG2 -0.00 0.02 0.07 -0.04 1.67 1.72 2kl5A15 ARG 8 HG3 -0.00 -0.02 -0.02 -0.04 1.67 1.59 2kl5A15 ARG 8 HD2 -0.01 0.20 -0.52 -0.04 3.22 2.86 2kl5A15 ARG 8 HD3 -0.01 -0.01 -0.06 -0.04 3.22 3.10 2kl5A15 GLY 9 H -0.01 -0.06 0.00 -0.55 8.43 7.82 2kl5A15 GLY 9 HA2 -0.01 -0.06 0.30 -0.51 4.01 3.74 2kl5A15 GLY 9 HA3 -0.01 0.19 0.56 -0.51 4.01 4.24 2kl5A15 GLU 10 H -0.02 0.10 0.05 -0.55 8.60 8.18 2kl5A15 GLU 10 HA -0.03 0.11 0.34 -0.75 4.29 3.96 2kl5A15 GLU 10 HB2 -0.03 -0.00 0.12 -0.04 2.09 2.14 2kl5A15 GLU 10 HB3 -0.05 -0.03 0.16 -0.04 1.99 2.03 2kl5A15 GLU 10 HG2 -0.05 0.03 0.01 -0.04 2.34 2.28 2kl5A15 GLU 10 HG3 -0.06 0.01 -0.15 -0.04 2.34 2.10 2kl5A15 ILE 11 H -0.07 0.09 -0.07 -0.55 8.25 7.64 2kl5A15 ILE 11 HA -0.05 0.27 0.72 -0.75 4.18 4.36 2kl5A15 ILE 11 HB -0.26 -0.12 0.20 -0.04 1.89 1.66 2kl5A15 ILE 11 HG12 -0.07 0.15 -0.03 -0.04 1.49 1.50 2kl5A15 ILE 11 HG13 -0.11 -0.08 -0.43 -0.04 1.21 0.55 2kl5A15 ILE 11 HG23 -0.17 0.00 -0.08 -0.04 0.93 0.64 2kl5A15 ILE 11 HD13 -0.19 -0.01 -0.04 -0.04 0.88 0.59 2kl5A15 MET 12 H -0.02 0.29 -0.11 -0.55 8.47 8.08 2kl5A15 MET 12 HA -0.01 0.16 0.78 -0.75 4.52 4.69 2kl5A15 MET 12 HB2 0.00 0.02 -0.02 -0.04 2.15 2.11 2kl5A15 MET 12 HB3 -0.01 -0.02 0.02 -0.04 2.03 1.98 2kl5A15 MET 12 HG2 0.01 -0.05 0.04 -0.04 2.63 2.60 2kl5A15 MET 12 HG3 0.01 0.05 0.01 -0.04 2.56 2.59 2kl5A15 MET 12 HE3 0.01 -0.00 0.04 -0.04 2.10 2.11 2kl5A15 ILE 13 H 0.03 0.79 0.17 -0.55 8.25 8.69 2kl5A15 ILE 13 HA 0.05 0.16 0.86 -0.75 4.18 4.50 2kl5A15 ILE 13 HB 0.02 -0.06 0.04 -0.04 1.89 1.85 2kl5A15 ILE 13 HG12 -0.03 0.06 -0.35 -0.04 1.49 1.14 2kl5A15 ILE 13 HG13 -0.02 -0.06 -0.17 -0.04 1.21 0.92 2kl5A15 ILE 13 HG23 -0.00 -0.00 -0.15 -0.04 0.93 0.73 2kl5A15 ILE 13 HD13 0.17 0.05 -0.22 -0.04 0.88 0.84 2kl5A15 LEU 14 H 0.04 0.23 0.01 -0.55 8.37 8.11 2kl5A15 LEU 14 HA 0.02 0.32 0.98 -0.75 4.35 4.92 2kl5A15 LEU 14 HB2 0.03 0.02 0.12 -0.04 1.64 1.76 2kl5A15 LEU 14 HB3 0.01 -0.03 -0.07 -0.04 1.64 1.50 2kl5A15 LEU 14 HG -0.03 -0.01 -0.09 -0.04 1.64 1.46 2kl5A15 LEU 14 HD13 0.01 -0.01 -0.27 -0.04 0.93 0.61 2kl5A15 LEU 14 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.79 2kl5A15 ILE 15 H 0.06 0.79 0.24 -0.55 8.25 8.79 2kl5A15 ILE 15 HA 0.03 0.11 0.83 -0.75 4.18 4.40 2kl5A15 ILE 15 HB 0.04 0.03 -0.22 -0.04 1.89 1.70 2kl5A15 ILE 15 HG12 -0.02 0.01 -0.29 -0.04 1.49 1.15 2kl5A15 ILE 15 HG13 0.02 -0.01 0.02 -0.04 1.21 1.20 2kl5A15 ILE 15 HG23 -0.13 0.02 -0.09 -0.04 0.93 0.69 2kl5A15 ILE 15 HD13 -0.16 0.01 -0.06 -0.04 0.88 0.63 2kl5A15 GLN 16 H 0.05 0.20 0.11 -0.55 8.47 8.28 2kl5A15 GLN 16 HA 0.07 0.06 0.31 -0.75 4.36 4.04 2kl5A15 GLN 16 HB2 0.24 0.14 -0.15 -0.04 2.15 2.34 2kl5A15 GLN 16 HB3 0.14 0.02 0.13 -0.04 2.02 2.27 2kl5A15 GLN 16 HG2 0.12 -0.06 -0.17 -0.04 2.40 2.25 2kl5A15 GLN 16 HG3 0.21 0.03 -0.10 -0.04 2.39 2.49 2kl5A15 GLN 16 HE21 0.07 0.02 -0.01 -0.04 6.97 7.01 2kl5A15 GLN 16 HE22 0.05 0.02 0.01 -0.04 7.69 7.73 2kl5A15 ASN 17 H 0.03 0.05 -0.24 -0.55 8.53 7.83 2kl5A15 ASN 17 HA 0.00 -0.01 0.19 -0.75 4.76 4.19 2kl5A15 ASN 17 HB2 0.04 0.25 -0.11 -0.04 2.88 3.02 2kl5A15 ASN 17 HB3 0.02 -0.01 0.22 -0.04 2.79 2.97 2kl5A15 ASN 17 HD21 0.04 0.02 0.01 -0.04 7.03 7.07 2kl5A15 ASN 17 HD22 0.04 0.00 -0.02 -0.04 7.74 7.73 2kl5A15 ALA 18 H 0.03 0.28 -0.64 -0.55 8.40 7.53 2kl5A15 ALA 18 HA -0.14 0.16 0.93 -0.75 4.34 4.54 2kl5A15 ALA 18 HB3 0.07 0.04 0.01 -0.04 1.41 1.50 2kl5A15 GLU 19 H -0.31 0.24 0.12 -0.55 8.60 8.10 2kl5A15 GLU 19 HA -0.11 0.16 0.90 -0.75 4.29 4.48 2kl5A15 GLU 19 HB2 -0.12 -0.02 -0.04 -0.04 2.09 1.88 2kl5A15 GLU 19 HB3 -0.17 -0.01 0.20 -0.04 1.99 1.97 2kl5A15 GLU 19 HG2 -0.09 -0.00 -0.20 -0.04 2.34 2.01 2kl5A15 GLU 19 HG3 -0.06 0.02 -0.07 -0.04 2.34 2.19 2kl5A15 PHE 20 H 0.04 0.62 0.26 -0.55 8.34 8.71 2kl5A15 PHE 20 HA -0.04 0.38 0.86 -0.75 4.62 5.06 2kl5A15 PHE 20 HB2 -0.07 0.01 0.00 -0.04 3.15 3.05 2kl5A15 PHE 20 HB3 -0.05 -0.10 -0.07 -0.04 3.06 2.80 2kl5A15 PHE 20 HD2 0.00 0.07 -0.37 -0.04 7.28 6.94 2kl5A15 PHE 20 HE2 0.10 -0.01 -0.18 -0.04 7.38 7.25 2kl5A15 PHE 20 HZ 0.23 0.01 -0.15 -0.04 7.32 7.36 2kl5A15 GLU 21 H 0.12 0.43 0.33 -0.55 8.60 8.93 2kl5A15 GLU 21 HA -0.02 0.22 0.56 -0.75 4.29 4.29 2kl5A15 GLU 21 HB2 -0.03 -0.10 -0.11 -0.04 2.09 1.81 2kl5A15 GLU 21 HB3 -0.00 0.04 -0.18 -0.04 1.99 1.81 2kl5A15 GLU 21 HG2 0.02 0.06 -0.07 -0.04 2.34 2.31 2kl5A15 GLU 21 HG3 -0.01 0.04 -0.54 -0.04 2.34 1.79 2kl5A15 LEU 22 H -0.16 0.55 0.22 -0.55 8.37 8.44 2kl5A15 LEU 22 HA -0.10 0.18 0.72 -0.75 4.35 4.39 2kl5A15 LEU 22 HB2 -0.75 0.01 0.08 -0.04 1.64 0.93 2kl5A15 LEU 22 HB3 -0.37 -0.02 0.20 -0.04 1.64 1.41 2kl5A15 LEU 22 HG -0.20 -0.03 -0.31 -0.04 1.64 1.06 2kl5A15 LEU 22 HD13 -0.13 0.04 -0.04 -0.04 0.93 0.77 2kl5A15 LEU 22 HD23 -0.69 -0.01 -0.08 -0.04 0.89 0.07 2kl5A15 VAL 23 H 0.04 0.65 0.49 -0.55 8.24 8.87 2kl5A15 VAL 23 HA 0.03 0.13 0.74 -0.75 4.13 4.27 2kl5A15 VAL 23 HB 0.10 -0.03 0.08 -0.04 2.12 2.23 2kl5A15 VAL 23 HG13 0.07 0.03 -0.03 -0.04 0.97 1.01 2kl5A15 VAL 23 HG23 0.16 0.05 -0.07 -0.04 0.95 1.04 2kl5A15 HIS 24 H 0.09 0.21 0.13 -0.55 8.41 8.29 2kl5A15 HIS 24 HA 0.00 0.14 0.66 -0.75 4.63 4.68 2kl5A15 HIS 24 HB2 0.07 0.12 -0.23 -0.04 3.26 3.18 2kl5A15 HIS 24 HB3 0.09 -0.09 -0.02 -0.04 3.20 3.13 2kl5A15 HIS 24 HD2 0.12 -0.08 -0.29 -0.04 6.97 6.68 2kl5A15 HIS 24 HE1 0.09 0.02 -0.02 -0.04 7.75 7.80 2kl5A15 ASN 25 H -0.42 0.29 0.19 -0.55 8.53 8.04 2kl5A15 ASN 25 HA -0.14 0.20 1.04 -0.75 4.76 5.11 2kl5A15 ASN 25 HB2 -0.12 0.02 -0.11 -0.04 2.88 2.63 2kl5A15 ASN 25 HB3 -0.16 0.04 0.03 -0.04 2.79 2.66 2kl5A15 ASN 25 HD21 -0.05 0.09 -0.03 -0.04 7.03 6.99 2kl5A15 ASN 25 HD22 0.08 0.01 -0.05 -0.04 7.74 7.74 2kl5A15 PHE 26 H -0.11 0.42 0.32 -0.55 8.34 8.42 2kl5A15 PHE 26 HA -0.27 0.16 0.82 -0.75 4.62 4.58 2kl5A15 PHE 26 HB2 -0.79 0.07 -0.13 -0.04 3.15 2.25 2kl5A15 PHE 26 HB3 -0.45 -0.24 0.17 -0.04 3.06 2.50 2kl5A15 PHE 26 HD2 -0.02 -0.01 -0.16 -0.04 7.28 7.05 2kl5A15 PHE 26 HE2 -0.01 0.09 -0.01 -0.04 7.38 7.41 2kl5A15 PHE 26 HZ -0.06 0.10 -0.02 -0.04 7.32 7.30 2kl5A15 LYS 27 H -0.52 0.25 0.15 -0.55 8.42 7.73 2kl5A15 LYS 27 HA -0.26 0.09 0.34 -0.75 4.32 3.74 2kl5A15 LYS 27 HB2 -0.02 0.05 -0.05 -0.04 1.87 1.81 2kl5A15 LYS 27 HB3 0.03 0.06 0.15 -0.04 1.79 1.99 2kl5A15 LYS 27 HG2 -0.11 -0.01 0.11 -0.04 1.46 1.41 2kl5A15 LYS 27 HG3 -0.14 -0.03 0.12 -0.04 1.46 1.37 2kl5A15 LYS 27 HD2 0.06 0.22 0.07 -0.04 1.69 1.99 2kl5A15 LYS 27 HD3 -0.05 -0.04 0.04 -0.04 1.68 1.59 2kl5A15 LYS 27 HE2 -0.01 -0.05 0.09 -0.04 2.99 2.98 2kl5A15 LYS 27 HE3 0.01 -0.03 0.13 -0.04 2.99 3.06 2kl5A15 ASP 28 H -0.14 -0.03 -0.46 -0.55 8.40 7.22 2kl5A15 ASP 28 HA -0.05 -0.06 0.22 -0.75 4.63 3.99 2kl5A15 ASP 28 HB2 -0.10 -0.04 -0.10 -0.04 2.71 2.43 2kl5A15 ASP 28 HB3 -0.12 0.23 0.01 -0.04 2.70 2.78 2kl5A15 GLY 29 H 0.00 0.26 -0.31 -0.55 8.43 7.84 2kl5A15 GLY 29 HA2 -0.44 0.15 0.24 -0.51 4.01 3.46 2kl5A15 GLY 29 HA3 0.13 -0.04 0.14 -0.51 4.01 3.72 2kl5A15 PHE 30 H 0.17 -0.08 -0.59 -0.55 8.34 7.28 2kl5A15 PHE 30 HA -0.88 0.00 0.33 -0.75 4.62 3.32 2kl5A15 PHE 30 HB2 -0.10 -0.03 0.00 -0.04 3.15 2.98 2kl5A15 PHE 30 HB3 -0.13 0.02 0.01 -0.04 3.06 2.91 2kl5A15 PHE 30 HD2 -0.46 0.03 -0.12 -0.04 7.28 6.69 2kl5A15 PHE 30 HE2 -0.25 0.04 -0.12 -0.04 7.38 7.00 2kl5A15 PHE 30 HZ -0.17 0.05 -0.12 -0.04 7.32 7.04 2kl5A15 ASN 31 H -0.93 0.19 0.07 -0.55 8.53 7.31 2kl5A15 ASN 31 HA -0.48 0.16 0.65 -0.75 4.76 4.34 2kl5A15 ASN 31 HB2 0.11 0.04 0.10 -0.04 2.88 3.08 2kl5A15 ASN 31 HB3 -0.05 -0.14 0.04 -0.04 2.79 2.59 2kl5A15 ASN 31 HD21 0.31 0.22 -0.34 -0.04 7.03 7.17 2kl5A15 ASN 31 HD22 -0.15 0.07 -0.21 -0.04 7.74 7.41 2kl5A15 GLU 32 H -0.72 0.28 0.01 -0.55 8.60 7.63 2kl5A15 GLU 32 HA -0.36 0.07 0.32 -0.75 4.29 3.57 2kl5A15 GLU 32 HB2 -0.16 0.06 0.07 -0.04 2.09 2.02 2kl5A15 GLU 32 HB3 -0.12 -0.00 0.09 -0.04 1.99 1.92 2kl5A15 GLU 32 HG2 0.02 -0.01 -0.23 -0.04 2.34 2.08 2kl5A15 GLU 32 HG3 0.04 0.00 -0.02 -0.04 2.34 2.32 2kl5A15 GLU 33 H -0.12 0.12 -0.18 -0.55 8.60 7.88 2kl5A15 GLU 33 HA -0.00 0.10 0.27 -0.75 4.29 3.91 2kl5A15 GLU 33 HB2 -0.00 0.08 -0.00 -0.04 2.09 2.13 2kl5A15 GLU 33 HB3 -0.02 0.03 0.06 -0.04 1.99 2.02 2kl5A15 GLU 33 HG2 -0.05 -0.14 -0.02 -0.04 2.34 2.08 2kl5A15 GLU 33 HG3 0.01 0.07 -0.11 -0.04 2.34 2.27 2kl5A15 ALA 34 H -0.03 0.09 -0.38 -0.55 8.40 7.52 2kl5A15 ALA 34 HA 0.01 0.11 0.39 -0.75 4.34 4.11 2kl5A15 ALA 34 HB3 0.06 0.03 0.04 -0.04 1.41 1.51 2kl5A15 PHE 35 H 0.07 0.48 -0.13 -0.55 8.34 8.21 2kl5A15 PHE 35 HA 0.13 0.03 0.36 -0.75 4.62 4.39 2kl5A15 PHE 35 HB2 0.02 -0.05 0.01 -0.04 3.15 3.09 2kl5A15 PHE 35 HB3 -0.10 0.10 0.17 -0.04 3.06 3.20 2kl5A15 PHE 35 HD2 0.15 0.00 -0.11 -0.04 7.28 7.28 2kl5A15 PHE 35 HE2 -0.14 -0.00 -0.14 -0.04 7.38 7.05 2kl5A15 PHE 35 HZ -0.47 0.02 -0.14 -0.04 7.32 6.70 2kl5A15 LYS 36 H 0.14 0.69 -0.02 -0.55 8.42 8.68 2kl5A15 LYS 36 HA -0.20 0.01 0.26 -0.75 4.32 3.63 2kl5A15 LYS 36 HB2 0.02 -0.01 0.03 -0.04 1.87 1.87 2kl5A15 LYS 36 HB3 0.12 -0.05 0.03 -0.04 1.79 1.84 2kl5A15 LYS 36 HG2 0.04 0.15 0.09 -0.04 1.46 1.70 2kl5A15 LYS 36 HG3 0.02 0.06 -0.17 -0.04 1.46 1.34 2kl5A15 LYS 36 HD2 0.05 -0.05 -0.15 -0.04 1.69 1.50 2kl5A15 LYS 36 HD3 0.02 -0.06 -0.11 -0.04 1.68 1.49 2kl5A15 LYS 36 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.93 2kl5A15 LYS 36 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 2kl5A15 ALA 37 H -0.01 0.18 -0.64 -0.55 8.40 7.38 2kl5A15 ALA 37 HA -0.01 0.06 0.60 -0.75 4.34 4.24 2kl5A15 ALA 37 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2kl5A15 ARG 38 H -0.06 0.38 -0.12 -0.55 8.46 8.11 2kl5A15 ARG 38 HA -0.06 0.11 0.64 -0.75 4.34 4.28 2kl5A15 ARG 38 HB2 -0.07 0.01 0.06 -0.04 1.90 1.86 2kl5A15 ARG 38 HB3 -0.09 -0.12 0.13 -0.04 1.80 1.69 2kl5A15 ARG 38 HG2 -0.05 0.09 0.05 -0.04 1.67 1.71 2kl5A15 ARG 38 HG3 -0.09 -0.00 -0.01 -0.04 1.67 1.52 2kl5A15 ARG 38 HD2 -0.07 -0.02 0.02 -0.04 3.22 3.10 2kl5A15 ARG 38 HD3 -0.08 -0.05 0.06 -0.04 3.22 3.12 2kl5A15 TYR 39 H -0.09 0.15 -0.32 -0.55 8.29 7.48 2kl5A15 TYR 39 HA -0.31 -0.07 0.36 -0.75 4.56 3.79 2kl5A15 TYR 39 HB2 -0.82 0.08 -0.04 -0.04 3.06 2.23 2kl5A15 TYR 39 HB3 -0.26 0.09 -0.02 -0.04 2.98 2.75 2kl5A15 TYR 39 HD2 -0.33 -0.00 -0.16 -0.04 7.15 6.62 2kl5A15 TYR 39 HE2 0.05 -0.02 -0.17 -0.04 6.85 6.66 2kl5A15 SER 40 H -0.95 0.16 0.20 -0.55 8.46 7.32 2kl5A15 SER 40 HA -0.23 0.20 0.56 -0.75 4.49 4.27 2kl5A15 SER 40 HB2 -0.15 0.28 -0.17 -0.04 3.95 3.87 2kl5A15 SER 40 HB3 -0.20 -0.09 0.00 -0.04 3.93 3.60 2kl5A15 ASP 41 H -0.14 0.24 0.16 -0.55 8.40 8.11 2kl5A15 ASP 41 HA -0.10 0.14 0.32 -0.75 4.63 4.24 2kl5A15 ASP 41 HB2 -0.05 -0.01 0.11 -0.04 2.71 2.73 2kl5A15 ASP 41 HB3 -0.02 0.06 0.05 -0.04 2.70 2.75 2kl5A15 ILE 42 H -0.10 0.10 -0.14 -0.55 8.25 7.56 2kl5A15 ILE 42 HA -0.04 0.10 0.36 -0.75 4.18 3.85 2kl5A15 ILE 42 HB -0.03 0.02 0.09 -0.04 1.89 1.93 2kl5A15 ILE 42 HG12 0.02 0.04 -0.02 -0.04 1.49 1.50 2kl5A15 ILE 42 HG13 0.07 -0.00 -0.14 -0.04 1.21 1.10 2kl5A15 ILE 42 HG23 -0.05 0.01 -0.07 -0.04 0.93 0.77 2kl5A15 ILE 42 HD13 -0.04 0.01 0.05 -0.04 0.88 0.86 2kl5A15 LEU 43 H -0.16 0.27 -0.51 -0.55 8.37 7.42 2kl5A15 LEU 43 HA 0.33 0.05 0.24 -0.75 4.35 4.21 2kl5A15 LEU 43 HB2 -0.37 0.21 0.07 -0.04 1.64 1.52 2kl5A15 LEU 43 HB3 0.02 -0.05 0.01 -0.04 1.64 1.58 2kl5A15 LEU 43 HG -0.22 -0.05 0.02 -0.04 1.64 1.36 2kl5A15 LEU 43 HD13 -0.26 -0.03 0.01 -0.04 0.93 0.61 2kl5A15 LEU 43 HD23 -0.11 0.01 -0.08 -0.04 0.89 0.67 2kl5A15 ASN 44 H 0.02 0.49 -0.46 -0.55 8.53 8.03 2kl5A15 ASN 44 HA 0.31 -0.00 0.31 -0.75 4.76 4.62 2kl5A15 ASN 44 HB2 0.16 -0.02 0.11 -0.04 2.88 3.09 2kl5A15 ASN 44 HB3 0.06 0.16 0.11 -0.04 2.79 3.07 2kl5A15 ASN 44 HD21 0.04 0.02 -0.24 -0.04 7.03 6.82 2kl5A15 ASN 44 HD22 0.05 -0.02 -0.07 -0.04 7.74 7.66 2kl5A15 LYS 45 H -0.03 0.40 -0.35 -0.55 8.42 7.89 2kl5A15 LYS 45 HA 0.02 0.09 0.36 -0.75 4.32 4.03 2kl5A15 LYS 45 HB2 -0.07 -0.02 0.10 -0.04 1.87 1.83 2kl5A15 LYS 45 HB3 -0.08 -0.03 0.08 -0.04 1.79 1.73 2kl5A15 LYS 45 HG2 -0.26 -0.06 0.05 -0.04 1.46 1.15 2kl5A15 LYS 45 HG3 -0.53 0.16 0.07 -0.04 1.46 1.13 2kl5A15 LYS 45 HD2 -1.48 -0.04 -0.13 -0.04 1.69 -0.00 2kl5A15 LYS 45 HD3 -0.65 0.04 -0.53 -0.04 1.68 0.50 2kl5A15 LYS 45 HE2 0.14 -0.02 -0.06 -0.04 2.99 3.00 2kl5A15 LYS 45 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.89 2kl5A15 TYR 46 H 0.06 0.30 -0.44 -0.55 8.29 7.66 2kl5A15 TYR 46 HA -0.41 0.13 0.71 -0.75 4.56 4.23 2kl5A15 TYR 46 HB2 -0.07 0.07 0.19 -0.04 3.06 3.21 2kl5A15 TYR 46 HB3 -0.27 0.21 0.23 -0.04 2.98 3.11 2kl5A15 TYR 46 HD2 -0.69 0.03 -0.08 -0.04 7.15 6.37 2kl5A15 TYR 46 HE2 -0.12 -0.02 -0.15 -0.04 6.85 6.52 2kl5A15 ASP 47 H 0.28 0.26 0.01 -0.55 8.40 8.40 2kl5A15 ASP 47 HA 0.42 0.00 0.31 -0.75 4.63 4.60 2kl5A15 ASP 47 HB2 0.18 0.29 0.18 -0.04 2.71 3.32 2kl5A15 ASP 47 HB3 -0.03 -0.12 0.24 -0.04 2.70 2.75 2kl5A15 TYR 48 H 0.28 0.11 -0.66 -0.55 8.29 7.47 2kl5A15 TYR 48 HA 0.15 0.31 0.88 -0.75 4.56 5.15 2kl5A15 TYR 48 HB2 0.09 0.22 -0.03 -0.04 3.06 3.29 2kl5A15 TYR 48 HB3 0.11 -0.07 -0.08 -0.04 2.98 2.90 2kl5A15 TYR 48 HD2 0.12 0.14 -0.08 -0.04 7.15 7.29 2kl5A15 TYR 48 HE2 0.11 0.03 0.03 -0.04 6.85 6.98 2kl5A15 ILE 49 H 0.05 0.60 0.21 -0.55 8.25 8.55 2kl5A15 ILE 49 HA -0.04 0.22 0.95 -0.75 4.18 4.56 2kl5A15 ILE 49 HB 0.05 -0.06 0.08 -0.04 1.89 1.93 2kl5A15 ILE 49 HG12 -0.30 -0.02 -0.28 -0.04 1.49 0.86 2kl5A15 ILE 49 HG13 -0.03 0.01 -0.15 -0.04 1.21 1.00 2kl5A15 ILE 49 HG23 0.16 -0.00 -0.21 -0.04 0.93 0.84 2kl5A15 ILE 49 HD13 0.03 0.08 -0.23 -0.04 0.88 0.72 2kl5A15 VAL 50 H -0.04 0.78 0.27 -0.55 8.24 8.70 2kl5A15 VAL 50 HA -0.07 0.40 1.23 -0.75 4.13 4.94 2kl5A15 VAL 50 HB 0.17 0.04 0.18 -0.04 2.12 2.46 2kl5A15 VAL 50 HG13 0.12 -0.02 -0.23 -0.04 0.97 0.80 2kl5A15 VAL 50 HG23 0.13 -0.02 -0.17 -0.04 0.95 0.85 2kl5A15 GLY 51 H -0.94 0.38 0.23 -0.55 8.43 7.56 2kl5A15 GLY 51 HA2 -0.29 0.37 1.06 -0.51 4.01 4.64 2kl5A15 GLY 51 HA3 -0.84 -0.03 0.31 -0.51 4.01 2.95 2kl5A15 ASP 52 H -0.18 0.56 0.44 -0.55 8.40 8.67 2kl5A15 ASP 52 HA 0.12 0.17 1.08 -0.75 4.63 5.25 2kl5A15 ASP 52 HB2 -0.24 -0.03 0.21 -0.04 2.71 2.61 2kl5A15 ASP 52 HB3 -0.01 0.03 0.05 -0.04 2.70 2.73 2kl5A15 TRP 53 H 0.24 0.68 0.33 -0.55 7.97 8.67 2kl5A15 TRP 53 HA -0.01 0.30 0.54 -0.75 4.62 4.69 2kl5A15 TRP 53 HB2 0.05 -0.00 0.03 -0.04 3.23 3.27 2kl5A15 TRP 53 HB3 0.04 -0.04 0.07 -0.04 3.23 3.26 2kl5A15 TRP 53 HD1 0.18 -0.04 -0.49 -0.04 7.22 6.83 2kl5A15 TRP 53 HE1 0.33 0.34 -0.08 -0.04 10.20 10.75 2kl5A15 TRP 53 HE3 0.05 -0.06 -0.17 -0.04 7.59 7.36 2kl5A15 TRP 53 HZ2 0.04 -0.02 -0.06 -0.04 7.44 7.36 2kl5A15 TRP 53 HZ3 0.03 0.04 -0.07 -0.04 7.13 7.09 2kl5A15 TRP 53 HH2 0.02 -0.02 -0.05 -0.04 7.19 7.10 2kl5A15 GLY 54 H -0.25 0.16 -0.06 -0.55 8.43 7.74 2kl5A15 GLY 54 HA2 -0.23 0.01 0.31 -0.51 4.01 3.60 2kl5A15 GLY 54 HA3 -0.56 0.07 0.35 -0.51 4.01 3.36 2kl5A15 TYR 55 H 0.02 0.02 -0.16 -0.55 8.29 7.62 2kl5A15 TYR 55 HA 0.10 0.29 0.92 -0.75 4.56 5.12 2kl5A15 TYR 55 HB2 0.08 -0.04 0.06 -0.04 3.06 3.12 2kl5A15 TYR 55 HB3 0.07 0.03 0.18 -0.04 2.98 3.22 2kl5A15 TYR 55 HD2 0.11 0.01 0.03 -0.04 7.15 7.26 2kl5A15 TYR 55 HE2 0.00 0.01 0.00 -0.04 6.85 6.82 2kl5A15 GLY 56 H 0.21 0.66 -0.20 -0.55 8.43 8.54 2kl5A15 GLY 56 HA2 0.35 0.04 0.25 -0.51 4.01 4.13 2kl5A15 GLY 56 HA3 0.20 0.13 0.56 -0.51 4.01 4.39 2kl5A15 GLN 57 H 0.10 -0.06 -0.33 -0.55 8.47 7.63 2kl5A15 GLN 57 HA -0.05 0.21 0.85 -0.75 4.36 4.61 2kl5A15 GLN 57 HB2 0.01 -0.14 -0.04 -0.04 2.15 1.95 2kl5A15 GLN 57 HB3 -0.04 0.05 -0.13 -0.04 2.02 1.86 2kl5A15 GLN 57 HG2 0.09 0.08 -0.46 -0.04 2.40 2.08 2kl5A15 GLN 57 HG3 0.06 -0.01 -0.12 -0.04 2.39 2.28 2kl5A15 GLN 57 HE21 0.06 0.04 -0.11 -0.04 6.97 6.92 2kl5A15 GLN 57 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.63 2kl5A15 LEU 58 H -0.39 0.19 0.05 -0.55 8.37 7.67 2kl5A15 LEU 58 HA -0.91 0.41 0.79 -0.75 4.35 3.89 2kl5A15 LEU 58 HB2 -2.08 -0.01 0.02 -0.04 1.64 -0.47 2kl5A15 LEU 58 HB3 -0.57 -0.00 0.16 -0.04 1.64 1.18 2kl5A15 LEU 58 HG -0.43 -0.05 -0.08 -0.04 1.64 1.04 2kl5A15 LEU 58 HD13 -0.11 -0.01 -0.35 -0.04 0.93 0.41 2kl5A15 LEU 58 HD23 -0.59 0.01 -0.17 -0.04 0.89 0.10 2kl5A15 ARG 59 H -0.31 0.51 0.36 -0.55 8.46 8.47 2kl5A15 ARG 59 HA -0.15 0.19 0.82 -0.75 4.34 4.45 2kl5A15 ARG 59 HB2 -0.11 -0.04 0.00 -0.04 1.90 1.71 2kl5A15 ARG 59 HB3 -0.10 0.03 -0.01 -0.04 1.80 1.68 2kl5A15 ARG 59 HG2 -0.10 0.11 -0.13 -0.04 1.67 1.51 2kl5A15 ARG 59 HG3 -0.12 -0.06 -0.55 -0.04 1.67 0.90 2kl5A15 ARG 59 HD2 -0.03 0.01 -0.10 -0.04 3.22 3.06 2kl5A15 ARG 59 HD3 -0.02 -0.03 -0.09 -0.04 3.22 3.04 2kl5A15 LEU 60 H -0.12 0.23 0.10 -0.55 8.37 8.04 2kl5A15 LEU 60 HA -0.14 0.10 0.75 -0.75 4.35 4.30 2kl5A15 LEU 60 HB2 -0.12 0.06 0.09 -0.04 1.64 1.63 2kl5A15 LEU 60 HB3 -0.08 -0.03 -0.12 -0.04 1.64 1.37 2kl5A15 LEU 60 HG -0.04 0.02 -0.15 -0.04 1.64 1.42 2kl5A15 LEU 60 HD13 -0.17 0.06 -0.20 -0.04 0.93 0.58 2kl5A15 LEU 60 HD23 0.22 -0.02 -0.19 -0.04 0.89 0.86 2kl5A15 LYS 61 H -0.20 0.74 0.29 -0.55 8.42 8.70 2kl5A15 LYS 61 HA -0.41 0.12 0.91 -0.75 4.32 4.19 2kl5A15 LYS 61 HB2 -0.36 -0.03 0.05 -0.04 1.87 1.49 2kl5A15 LYS 61 HB3 -0.36 0.05 0.21 -0.04 1.79 1.64 2kl5A15 LYS 61 HG2 -1.51 -0.05 -0.02 -0.04 1.46 -0.16 2kl5A15 LYS 61 HG3 -1.42 0.11 -0.19 -0.04 1.46 -0.08 2kl5A15 LYS 61 HD2 -0.51 -0.04 0.14 -0.04 1.69 1.24 2kl5A15 LYS 61 HD3 -0.38 -0.02 0.02 -0.04 1.68 1.26 2kl5A15 LYS 61 HE2 -0.48 -0.03 0.01 -0.04 2.99 2.44 2kl5A15 LYS 61 HE3 -0.72 0.12 0.04 -0.04 2.99 2.39 2kl5A15 GLY 62 H -0.76 0.15 0.18 -0.55 8.43 7.45 2kl5A15 GLY 62 HA2 -0.60 0.24 0.88 -0.51 4.01 4.02 2kl5A15 GLY 62 HA3 -1.85 0.01 0.35 -0.51 4.01 2.02 2kl5A15 PHE 63 H -0.20 0.58 0.35 -0.55 8.34 8.51 2kl5A15 PHE 63 HA -0.18 0.14 0.72 -0.75 4.62 4.54 2kl5A15 PHE 63 HB2 -0.10 0.00 -0.08 -0.04 3.15 2.94 2kl5A15 PHE 63 HB3 -0.10 -0.04 0.06 -0.04 3.06 2.94 2kl5A15 PHE 63 HD2 -0.12 -0.01 -0.14 -0.04 7.28 6.97 2kl5A15 PHE 63 HE2 -0.25 0.04 -0.12 -0.04 7.38 7.00 2kl5A15 PHE 63 HZ -0.68 -0.01 -0.03 -0.04 7.32 6.56 2kl5A15 PHE 64 H 0.31 0.11 0.15 -0.55 8.34 8.36 2kl5A15 PHE 64 HA 0.20 0.34 0.90 -0.75 4.62 5.31 2kl5A15 PHE 64 HB2 0.09 -0.06 -0.01 -0.04 3.15 3.12 2kl5A15 PHE 64 HB3 0.09 0.06 0.06 -0.04 3.06 3.23 2kl5A15 PHE 64 HD2 0.13 -0.00 0.03 -0.04 7.28 7.40 2kl5A15 PHE 64 HE2 0.05 0.14 -0.01 -0.04 7.38 7.51 2kl5A15 PHE 64 HZ -0.20 -0.02 -0.10 -0.04 7.32 6.96 2kl5A15 ASP 65 H 0.15 0.24 0.09 -0.55 8.40 8.33 2kl5A15 ASP 65 HA -0.36 -0.01 0.30 -0.75 4.63 3.81 2kl5A15 ASP 65 HB2 -0.00 0.01 -0.16 -0.04 2.71 2.52 2kl5A15 ASP 65 HB3 0.01 0.08 0.06 -0.04 2.70 2.80 2kl5A15 ASP 66 H -0.10 0.08 0.20 -0.55 8.40 8.04 2kl5A15 ASP 66 HA 0.02 0.21 0.74 -0.75 4.63 4.83 2kl5A15 ASP 66 HB2 -0.00 0.06 0.18 -0.04 2.71 2.90 2kl5A15 ASP 66 HB3 -0.05 -0.27 0.34 -0.04 2.70 2.68 2kl5A15 GLN 67 H -0.03 -0.01 0.09 -0.55 8.47 7.97 2kl5A15 GLN 67 HA 0.02 0.09 0.72 -0.75 4.36 4.43 2kl5A15 GLN 67 HB2 0.03 0.10 0.19 -0.04 2.15 2.43 2kl5A15 GLN 67 HB3 0.07 0.01 0.11 -0.04 2.02 2.16 2kl5A15 GLN 67 HG2 0.02 0.02 0.07 -0.04 2.40 2.46 2kl5A15 GLN 67 HG3 -0.01 -0.25 0.17 -0.04 2.39 2.25 2kl5A15 GLN 67 HE21 -0.05 -0.15 0.06 -0.04 6.97 6.79 2kl5A15 GLN 67 HE22 -0.08 -0.01 0.03 -0.04 7.69 7.59 2kl5A15 ASN 68 H 0.02 0.28 0.03 -0.55 8.53 8.32 2kl5A15 ASN 68 HA 0.05 0.07 0.19 -0.75 4.76 4.31 2kl5A15 ASN 68 HB2 0.05 -0.04 0.10 -0.04 2.88 2.94 2kl5A15 ASN 68 HB3 0.03 0.16 0.05 -0.04 2.79 3.00 2kl5A15 ASN 68 HD21 0.03 -0.12 -0.01 -0.04 7.03 6.89 2kl5A15 ASN 68 HD22 0.02 0.09 -0.22 -0.04 7.74 7.59 2kl5A15 GLN 69 H 0.06 0.16 0.13 -0.55 8.47 8.28 2kl5A15 GLN 69 HA 0.05 0.11 0.29 -0.75 4.36 4.06 2kl5A15 GLN 69 HB2 0.07 0.03 0.16 -0.04 2.15 2.37 2kl5A15 GLN 69 HB3 0.05 -0.02 0.08 -0.04 2.02 2.09 2kl5A15 GLN 69 HG2 0.03 0.02 -0.01 -0.04 2.40 2.39 2kl5A15 GLN 69 HG3 0.04 0.01 0.11 -0.04 2.39 2.52 2kl5A15 GLN 69 HE21 0.03 -0.01 0.03 -0.04 6.97 6.98 2kl5A15 GLN 69 HE22 0.03 0.01 0.02 -0.04 7.69 7.71 2kl5A15 LYS 70 H 0.03 -0.03 -0.58 -0.55 8.42 7.29 2kl5A15 LYS 70 HA 0.01 0.15 0.49 -0.75 4.32 4.23 2kl5A15 LYS 70 HB2 0.02 -0.04 -0.03 -0.04 1.87 1.78 2kl5A15 LYS 70 HB3 0.01 0.02 0.13 -0.04 1.79 1.91 2kl5A15 LYS 70 HG2 0.02 0.06 -0.03 -0.04 1.46 1.46 2kl5A15 LYS 70 HG3 0.02 -0.08 -0.03 -0.04 1.46 1.33 2kl5A15 LYS 70 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2kl5A15 LYS 70 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 2kl5A15 LYS 70 HE2 0.01 0.01 -0.00 -0.04 2.99 2.98 2kl5A15 LYS 70 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.94 2kl5A15 ALA 71 H 0.03 0.35 -0.79 -0.55 8.40 7.45 2kl5A15 ALA 71 HA 0.02 0.16 0.77 -0.75 4.34 4.53 2kl5A15 ALA 71 HB3 0.05 0.01 -0.09 -0.04 1.41 1.34 2kl5A15 THR 72 H 0.03 0.10 0.08 -0.55 8.28 7.93 2kl5A15 THR 72 HA -0.11 0.13 0.34 -0.75 4.39 4.00 2kl5A15 THR 72 HB 0.02 -0.06 0.13 -0.04 4.32 4.36 2kl5A15 THR 72 HG23 -0.44 0.00 -0.06 -0.04 1.22 0.69 2kl5A15 PHE 73 H 0.16 0.07 -0.12 -0.55 8.34 7.89 2kl5A15 PHE 73 HA 0.01 0.19 0.87 -0.75 4.62 4.94 2kl5A15 PHE 73 HB2 -0.01 0.06 0.20 -0.04 3.15 3.36 2kl5A15 PHE 73 HB3 -0.01 -0.31 0.13 -0.04 3.06 2.82 2kl5A15 PHE 73 HD2 -0.01 -0.05 0.03 -0.04 7.28 7.21 2kl5A15 PHE 73 HE2 0.00 0.03 -0.01 -0.04 7.38 7.36 2kl5A15 PHE 73 HZ 0.00 0.03 -0.01 -0.04 7.32 7.30 2kl5A15 GLU 74 H 0.06 0.30 0.02 -0.55 8.60 8.43 2kl5A15 GLU 74 HA 0.08 0.37 0.48 -0.75 4.29 4.47 2kl5A15 GLU 74 HB2 0.10 -0.05 0.15 -0.04 2.09 2.25 2kl5A15 GLU 74 HB3 0.05 0.14 0.02 -0.04 1.99 2.16 2kl5A15 GLU 74 HG2 0.04 0.03 0.06 -0.04 2.34 2.43 2kl5A15 GLU 74 HG3 0.08 -0.04 -0.11 -0.04 2.34 2.23 2kl5A15 THR 75 H 0.16 -0.08 -0.82 -0.55 8.28 6.99 2kl5A15 THR 75 HA 0.15 0.21 0.71 -0.75 4.39 4.70 2kl5A15 THR 75 HB 0.11 -0.01 -0.10 -0.04 4.32 4.28 2kl5A15 THR 75 HG23 0.13 0.02 -0.20 -0.04 1.22 1.13 2kl5A15 LYS 76 H 0.14 0.01 -0.04 -0.55 8.42 7.97 2kl5A15 LYS 76 HA -0.12 0.09 0.41 -0.75 4.32 3.94 2kl5A15 LYS 76 HB2 -0.28 0.04 0.09 -0.04 1.87 1.67 2kl5A15 LYS 76 HB3 -0.21 -0.01 0.19 -0.04 1.79 1.72 2kl5A15 LYS 76 HG2 -0.48 0.03 -0.01 -0.04 1.46 0.96 2kl5A15 LYS 76 HG3 -0.21 -0.05 -0.19 -0.04 1.46 0.96 2kl5A15 LYS 76 HD2 -0.19 0.01 -0.07 -0.04 1.69 1.39 2kl5A15 LYS 76 HD3 -0.27 0.02 -0.04 -0.04 1.68 1.35 2kl5A15 LYS 76 HE2 -0.15 -0.03 -0.12 -0.04 2.99 2.64 2kl5A15 LYS 76 HE3 -0.13 0.02 -0.07 -0.04 2.99 2.77 2kl5A15 ILE 77 H -0.13 0.44 0.32 -0.55 8.25 8.34 2kl5A15 ILE 77 HA -0.10 -0.05 0.68 -0.75 4.18 3.96 2kl5A15 ILE 77 HB -0.29 -0.00 0.16 -0.04 1.89 1.71 2kl5A15 ILE 77 HG12 -0.23 -0.18 -0.03 -0.04 1.49 1.01 2kl5A15 ILE 77 HG13 -0.18 0.36 -0.02 -0.04 1.21 1.32 2kl5A15 ILE 77 HG23 -0.14 -0.09 0.04 -0.04 0.93 0.70 2kl5A15 ILE 77 HD13 -0.42 0.07 -0.19 -0.04 0.88 0.30 2kl5A15 SER 78 H -0.08 0.15 0.24 -0.55 8.46 8.23 2kl5A15 SER 78 HA -0.10 0.14 0.39 -0.75 4.49 4.16 2kl5A15 SER 78 HB2 -0.04 -0.02 0.11 -0.04 3.95 3.96 2kl5A15 SER 78 HB3 -0.05 0.08 0.05 -0.04 3.93 3.97 2kl5A15 THR 79 H -0.06 0.09 -0.04 -0.55 8.28 7.71 2kl5A15 THR 79 HA 0.01 0.13 0.40 -0.75 4.39 4.18 2kl5A15 THR 79 HB 0.07 0.04 -0.02 -0.04 4.32 4.37 2kl5A15 THR 79 HG23 0.17 0.03 0.04 -0.04 1.22 1.43 2kl5A15 LEU 80 H -0.34 0.04 -0.53 -0.55 8.37 7.00 2kl5A15 LEU 80 HA -0.99 0.10 0.45 -0.75 4.35 3.15 2kl5A15 LEU 80 HB2 -0.94 -0.01 0.04 -0.04 1.64 0.69 2kl5A15 LEU 80 HB3 -0.37 0.25 0.14 -0.04 1.64 1.63 2kl5A15 LEU 80 HG -0.26 0.01 -0.30 -0.04 1.64 1.05 2kl5A15 LEU 80 HD13 -0.37 -0.01 -0.04 -0.04 0.93 0.47 2kl5A15 LEU 80 HD23 -0.10 -0.00 -0.07 -0.04 0.89 0.67 2kl5A15 ASP 81 H -0.17 0.38 -0.17 -0.55 8.40 7.89 2kl5A15 ASP 81 HA -0.10 0.01 0.29 -0.75 4.63 4.08 2kl5A15 ASP 81 HB2 -0.12 -0.00 0.06 -0.04 2.71 2.61 2kl5A15 ASP 81 HB3 -0.08 0.12 0.09 -0.04 2.70 2.79 2kl5A15 GLU 82 H -0.04 0.35 -0.43 -0.55 8.60 7.94 2kl5A15 GLU 82 HA 0.02 0.09 0.55 -0.75 4.29 4.19 2kl5A15 GLU 82 HB2 0.08 0.17 0.12 -0.04 2.09 2.42 2kl5A15 GLU 82 HB3 0.05 -0.01 0.02 -0.04 1.99 2.01 2kl5A15 GLU 82 HG2 -0.06 -0.01 -0.01 -0.04 2.34 2.22 2kl5A15 GLU 82 HG3 -0.03 0.20 0.03 -0.04 2.34 2.50 2kl5A15 TYR 83 H 0.15 0.32 -0.17 -0.55 8.29 8.04 2kl5A15 TYR 83 HA 0.12 0.05 0.42 -0.75 4.56 4.40 2kl5A15 TYR 83 HB2 0.28 0.04 0.15 -0.04 3.06 3.49 2kl5A15 TYR 83 HB3 0.01 0.11 0.18 -0.04 2.98 3.24 2kl5A15 TYR 83 HD2 0.09 0.01 -0.04 -0.04 7.15 7.16 2kl5A15 TYR 83 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.78 2kl5A15 ILE 84 H 0.01 0.63 -0.10 -0.55 8.25 8.24 2kl5A15 ILE 84 HA -0.20 -0.04 0.39 -0.75 4.18 3.57 2kl5A15 ILE 84 HB -0.11 0.10 0.04 -0.04 1.89 1.88 2kl5A15 ILE 84 HG12 -0.23 0.29 -0.09 -0.04 1.49 1.42 2kl5A15 ILE 84 HG13 -0.40 -0.05 -0.14 -0.04 1.21 0.59 2kl5A15 ILE 84 HG23 -0.22 0.00 -0.11 -0.04 0.93 0.56 2kl5A15 ILE 84 HD13 -0.89 -0.03 -0.14 -0.04 0.88 -0.22 2kl5A15 TYR 85 H 0.09 0.33 -0.45 -0.55 8.29 7.71 2kl5A15 TYR 85 HA -0.06 0.07 0.32 -0.75 4.56 4.13 2kl5A15 TYR 85 HB2 -0.04 -0.03 0.13 -0.04 3.06 3.07 2kl5A15 TYR 85 HB3 -0.05 0.19 0.22 -0.04 2.98 3.30 2kl5A15 TYR 85 HD2 -0.04 0.04 -0.04 -0.04 7.15 7.07 2kl5A15 TYR 85 HE2 -0.03 -0.03 -0.05 -0.04 6.85 6.70 2kl5A15 GLU 86 H -0.05 0.28 -0.48 -0.55 8.60 7.79 2kl5A15 GLU 86 HA -0.44 0.03 0.29 -0.75 4.29 3.42 2kl5A15 GLU 86 HB2 -0.50 0.11 0.13 -0.04 2.09 1.79 2kl5A15 GLU 86 HB3 -0.47 -0.06 0.01 -0.04 1.99 1.42 2kl5A15 GLU 86 HG2 0.01 -0.04 -0.00 -0.04 2.34 2.26 2kl5A15 GLU 86 HG3 0.06 0.29 0.10 -0.04 2.34 2.75 2kl5A15 TYR 87 H -0.18 0.21 -0.22 -0.55 8.29 7.56 2kl5A15 TYR 87 HA -0.32 0.13 0.58 -0.75 4.56 4.20 2kl5A15 TYR 87 HB2 -0.35 -0.02 0.15 -0.04 3.06 2.80 2kl5A15 TYR 87 HB3 -0.38 -0.05 0.05 -0.04 2.98 2.57 2kl5A15 TYR 87 HD2 -0.77 0.18 0.03 -0.04 7.15 6.54 2kl5A15 TYR 87 HE2 -0.86 -0.01 -0.01 -0.04 6.85 5.93 2kl5A15 CYS 88 H -0.10 0.48 0.06 -0.55 8.50 8.39 2kl5A15 CYS 88 HA -0.08 -0.06 0.13 -0.75 4.58 3.82 2kl5A15 CYS 88 HB2 -0.14 0.16 0.09 -0.04 2.97 3.04 2kl5A15 CYS 88 HB3 -0.16 -0.01 -0.09 -0.04 2.97 2.67 2kl5A15 ASN 89 H -0.01 0.32 0.31 -0.55 8.53 8.61 2kl5A15 ASN 89 HA 0.01 0.21 0.81 -0.75 4.76 5.04 2kl5A15 ASN 89 HB2 0.03 -0.04 0.07 -0.04 2.88 2.90 2kl5A15 ASN 89 HB3 -0.04 0.12 0.03 -0.04 2.79 2.87 2kl5A15 ASN 89 HD21 0.04 -0.00 -0.00 -0.04 7.03 7.02 2kl5A15 ASN 89 HD22 0.08 -0.03 0.02 -0.04 7.74 7.77 2kl5A15 PHE 90 H 0.12 0.03 0.01 -0.55 8.34 7.95 2kl5A15 PHE 90 HA 0.07 0.12 0.41 -0.75 4.62 4.47 2kl5A15 PHE 90 HB2 0.04 0.17 -0.06 -0.04 3.15 3.25 2kl5A15 PHE 90 HB3 0.04 -0.10 0.07 -0.04 3.06 3.04 2kl5A15 PHE 90 HD2 0.05 0.02 0.01 -0.04 7.28 7.33 2kl5A15 PHE 90 HE2 0.04 -0.01 -0.02 -0.04 7.38 7.35 2kl5A15 PHE 90 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.28 2kl5A15 GLY 91 H 0.25 0.15 0.14 -0.55 8.43 8.42 2kl5A15 GLY 91 HA2 -0.07 0.13 0.67 -0.51 4.01 4.23 2kl5A15 GLY 91 HA3 0.12 0.04 0.38 -0.51 4.01 4.04 2kl5A15 CYS 92 H 0.10 0.34 0.24 -0.55 8.50 8.62 2kl5A15 CYS 92 HA 0.05 0.23 0.46 -0.75 4.58 4.56 2kl5A15 CYS 92 HB2 -0.07 -0.12 0.02 -0.04 2.97 2.75 2kl5A15 CYS 92 HB3 -0.06 0.12 -0.36 -0.04 2.97 2.63 2kl5A15 ALA 93 H 0.13 0.18 0.07 -0.55 8.40 8.24 2kl5A15 ALA 93 HA 0.43 0.07 0.37 -0.75 4.34 4.46 2kl5A15 ALA 93 HB3 0.04 0.05 -0.02 -0.04 1.41 1.43 2kl5A15 TYR 94 H 0.19 0.34 0.30 -0.55 8.29 8.57 2kl5A15 TYR 94 HA 0.32 0.31 0.54 -0.75 4.56 4.99 2kl5A15 TYR 94 HB2 0.01 0.06 -0.04 -0.04 3.06 3.05 2kl5A15 TYR 94 HB3 0.02 0.04 0.01 -0.04 2.98 3.01 2kl5A15 TYR 94 HD2 -0.05 -0.03 -0.39 -0.04 7.15 6.64 2kl5A15 TYR 94 HE2 -0.13 0.02 -0.19 -0.04 6.85 6.51 2kl5A15 PHE 95 H -0.07 0.57 0.24 -0.55 8.34 8.53 2kl5A15 PHE 95 HA 0.02 0.22 0.90 -0.75 4.62 5.00 2kl5A15 PHE 95 HB2 0.18 0.04 0.03 -0.04 3.15 3.37 2kl5A15 PHE 95 HB3 0.23 -0.10 -0.13 -0.04 3.06 3.01 2kl5A15 PHE 95 HD2 0.30 0.01 -0.39 -0.04 7.28 7.16 2kl5A15 PHE 95 HE2 0.26 0.08 -0.12 -0.04 7.38 7.56 2kl5A15 PHE 95 HZ 0.20 0.05 -0.10 -0.04 7.32 7.42 2kl5A15 VAL 96 H 0.22 0.71 0.34 -0.55 8.24 8.95 2kl5A15 VAL 96 HA 0.15 0.26 1.05 -0.75 4.13 4.83 2kl5A15 VAL 96 HB 0.23 -0.09 0.14 -0.04 2.12 2.35 2kl5A15 VAL 96 HG13 0.18 0.02 -0.19 -0.04 0.97 0.94 2kl5A15 VAL 96 HG23 0.31 0.00 -0.19 -0.04 0.95 1.03 2kl5A15 LEU 97 H 0.11 0.78 0.34 -0.55 8.37 9.05 2kl5A15 LEU 97 HA 0.05 0.33 1.06 -0.75 4.35 5.03 2kl5A15 LEU 97 HB2 -0.11 0.07 0.15 -0.04 1.64 1.71 2kl5A15 LEU 97 HB3 -0.13 -0.00 -0.07 -0.04 1.64 1.39 2kl5A15 LEU 97 HG -0.09 -0.03 -0.33 -0.04 1.64 1.15 2kl5A15 LEU 97 HD13 0.18 0.00 -0.32 -0.04 0.93 0.75 2kl5A15 LEU 97 HD23 -0.77 0.00 -0.13 -0.04 0.89 -0.04 2kl5A15 LYS 98 H 0.09 0.53 0.40 -0.55 8.42 8.88 2kl5A15 LYS 98 HA -0.15 0.23 1.07 -0.75 4.32 4.72 2kl5A15 LYS 98 HB2 0.15 -0.05 0.03 -0.04 1.87 1.95 2kl5A15 LYS 98 HB3 0.06 -0.05 0.13 -0.04 1.79 1.89 2kl5A15 LYS 98 HG2 -0.06 0.31 -0.12 -0.04 1.46 1.54 2kl5A15 LYS 98 HG3 -0.35 -0.02 0.15 -0.04 1.46 1.19 2kl5A15 LYS 98 HD2 0.28 0.01 0.08 -0.04 1.69 2.02 2kl5A15 LYS 98 HD3 0.10 -0.10 0.01 -0.04 1.68 1.65 2kl5A15 LYS 98 HE2 0.08 0.07 0.06 -0.04 2.99 3.16 2kl5A15 LYS 98 HE3 0.27 -0.05 0.08 -0.04 2.99 3.25 2kl5A15 ARG 99 H -0.27 0.48 0.36 -0.55 8.46 8.48 2kl5A15 ARG 99 HA -0.28 0.16 0.71 -0.75 4.34 4.18 2kl5A15 ARG 99 HB2 -0.08 0.04 0.28 -0.04 1.90 2.10 2kl5A15 ARG 99 HB3 -0.15 -0.01 0.13 -0.04 1.80 1.74 2kl5A15 ARG 99 HG2 -0.12 -0.01 -0.01 -0.04 1.67 1.50 2kl5A15 ARG 99 HG3 -0.19 -0.02 -0.09 -0.04 1.67 1.33 2kl5A15 ARG 99 HD2 -0.86 0.23 0.06 -0.04 3.22 2.61 2kl5A15 ARG 99 HD3 -0.49 -0.04 0.03 -0.04 3.22 2.68 2kl5A15 ILE 100 H -0.19 0.51 0.28 -0.55 8.25 8.29 2kl5A15 ILE 100 HA -0.05 0.16 0.74 -0.75 4.18 4.28 2kl5A15 ILE 100 HB -0.09 -0.12 0.13 -0.04 1.89 1.77 2kl5A15 ILE 100 HG12 -0.06 0.07 -0.31 -0.04 1.49 1.14 2kl5A15 ILE 100 HG13 -0.04 -0.05 -0.21 -0.04 1.21 0.88 2kl5A15 ILE 100 HG23 -0.04 -0.00 -0.13 -0.04 0.93 0.72 2kl5A15 ILE 100 HD13 -0.01 0.00 -0.26 -0.04 0.88 0.57 2kl5A15 ARG 101 H -0.10 0.14 0.14 -0.55 8.46 8.09 2kl5A15 ARG 101 HA -0.05 0.18 0.66 -0.75 4.34 4.37 2kl5A15 ARG 101 HB2 -0.05 -0.10 0.16 -0.04 1.90 1.87 2kl5A15 ARG 101 HB3 -0.04 0.10 -0.20 -0.04 1.80 1.62 2kl5A15 ARG 101 HG2 -0.05 -0.07 -0.15 -0.04 1.67 1.37 2kl5A15 ARG 101 HG3 -0.08 0.03 -0.33 -0.04 1.67 1.25 2kl5A15 ARG 101 HD2 -0.05 -0.04 -0.04 -0.04 3.22 3.06 2kl5A15 ARG 101 HD3 -0.05 0.08 0.01 -0.04 3.22 3.22 2kl5A15 LYS 102 H -0.06 0.14 0.11 -0.55 8.42 8.07 2kl5A15 LYS 102 HA -0.09 0.08 0.64 -0.75 4.32 4.20 2kl5A15 LYS 102 HB2 -0.07 -0.01 0.10 -0.04 1.87 1.85 2kl5A15 LYS 102 HB3 -0.09 0.06 -0.04 -0.04 1.79 1.68 2kl5A15 LYS 102 HG2 -0.04 -0.03 0.06 -0.04 1.46 1.41 2kl5A15 LYS 102 HG3 -0.03 0.02 0.04 -0.04 1.46 1.45 2kl5A15 LYS 102 HD2 -0.04 0.01 0.04 -0.04 1.69 1.66 2kl5A15 LYS 102 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 2kl5A15 LYS 102 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 2kl5A15 LYS 102 HE3 -0.04 0.01 0.02 -0.04 2.99 2.93 2kl5A15 LEU 103 H -0.15 0.17 0.14 -0.55 8.37 7.99 2kl5A15 LEU 103 HA -0.18 0.01 0.27 -0.75 4.35 3.70 2kl5A15 LEU 103 HB2 -0.21 0.01 0.15 -0.04 1.64 1.55 2kl5A15 LEU 103 HB3 -0.23 0.02 -0.09 -0.04 1.64 1.30 2kl5A15 LEU 103 HG -0.08 -0.06 -0.11 -0.04 1.64 1.35 2kl5A15 LEU 103 HD13 -0.11 -0.01 -0.15 -0.04 0.93 0.63 2kl5A15 LEU 103 HD23 -0.12 0.01 -0.01 -0.04 0.89 0.73 2kl5A15 GLU 104 H -0.19 0.15 0.19 -0.55 8.60 8.21 2kl5A15 GLU 104 HA -0.23 0.04 0.46 -0.75 4.29 3.80 2kl5A15 GLU 104 HB2 -0.12 -0.05 0.15 -0.04 2.09 2.03 2kl5A15 GLU 104 HB3 -0.10 0.03 -0.01 -0.04 1.99 1.86 2kl5A15 GLU 104 HG2 -0.07 0.01 0.04 -0.04 2.34 2.28 2kl5A15 GLU 104 HG3 -0.08 0.06 0.09 -0.04 2.34 2.37 2kl5A15 HIS 105 H -0.46 0.20 0.25 -0.55 8.41 7.86 2kl5A15 HIS 105 HA -0.21 -0.03 0.41 -0.75 4.63 4.05 2kl5A15 HIS 105 HB2 -0.10 -0.04 0.12 -0.04 3.26 3.21 2kl5A15 HIS 105 HB3 -0.06 0.03 0.01 -0.04 3.20 3.14 2kl5A15 HIS 105 HD2 -0.07 -0.04 -0.00 -0.04 6.97 6.80 2kl5A15 HIS 105 HE1 -0.03 -0.04 0.02 -0.04 7.75 7.66 2kl5A15 HIS 106 H -0.27 0.07 0.20 -0.55 8.41 7.86 2kl5A15 HIS 106 HA -0.09 -0.00 0.36 -0.75 4.63 4.15 2kl5A15 HIS 106 HB2 0.01 -0.04 0.12 -0.04 3.26 3.31 2kl5A15 HIS 106 HB3 0.03 0.04 0.03 -0.04 3.20 3.26 2kl5A15 HIS 106 HD2 -0.00 -0.01 0.01 -0.04 6.97 6.92 2kl5A15 HIS 106 HE1 -0.01 -0.04 0.01 -0.04 7.75 7.67 2kl5A15 HIS 107 H 0.10 0.04 0.18 -0.55 8.41 8.18 2kl5A15 HIS 107 HA 0.13 0.08 0.25 -0.75 4.63 4.33 2kl5A15 HIS 107 HB2 0.06 -0.02 0.07 -0.04 3.26 3.33 2kl5A15 HIS 107 HB3 0.02 -0.02 0.04 -0.04 3.20 3.20 2kl5A15 HIS 107 HD2 0.07 -0.03 0.06 -0.04 6.97 7.02 2kl5A15 HIS 107 HE1 0.02 -0.01 0.00 -0.04 7.75 7.72 2kl5A15 HIS 108 H -0.02 0.20 0.17 -0.55 8.41 8.21 2kl5A15 HIS 108 HA 0.09 0.11 0.69 -0.75 4.63 4.77 2kl5A15 HIS 108 HB2 0.06 -0.02 -0.07 -0.04 3.26 3.19 2kl5A15 HIS 108 HB3 0.06 0.18 -0.21 -0.04 3.20 3.19 2kl5A15 HIS 108 HD2 0.02 0.22 -0.03 -0.04 6.97 7.14 2kl5A15 HIS 108 HE1 0.02 0.00 -0.01 -0.04 7.75 7.72 2kl5A15 HIS 109 H 0.18 0.21 0.05 -0.55 8.41 8.30 2kl5A15 HIS 109 HA -0.14 0.10 0.58 -0.75 4.63 4.41 2kl5A15 HIS 109 HB2 -0.01 -0.01 0.10 -0.04 3.26 3.31 2kl5A15 HIS 109 HB3 0.03 0.03 0.21 -0.04 3.20 3.44 2kl5A15 HIS 109 HD2 -0.03 -0.01 0.01 -0.04 6.97 6.89 2kl5A15 HIS 109 HE1 0.06 -0.00 -0.00 -0.04 7.75 7.77 2kl5A15 HIS 110 H -0.37 0.45 -0.02 -0.55 8.41 7.93 2kl5A15 HIS 110 HA 0.03 0.06 0.13 -0.75 4.63 4.11 2kl5A15 HIS 110 HB2 -0.11 0.18 -0.09 -0.04 3.26 3.20 2kl5A15 HIS 110 HB3 -0.01 -0.00 0.08 -0.04 3.20 3.23 2kl5A15 HIS 110 HD2 -0.04 0.01 0.03 -0.04 6.97 6.92 2kl5A15 HIS 110 HE1 -0.11 -0.00 -0.02 -0.04 7.75 7.57