============================================================================= 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 4.975 -5.544 -1.563 -99.200 -91.000 HIS 24 0.900 -3.294 6.744 -7.830 -99.200 -91.000 PHE 26 1.000 -4.759 12.326 -4.693 -99.200 -91.000 PHE 30 1.000 6.461 4.477 -1.642 -99.200 -91.000 PHE 35 1.000 5.354 -0.590 2.008 -99.200 -91.000 TYR 39 0.840 4.721 -5.458 4.188 -99.200 -91.000 TYR 46 0.840 -5.562 -7.859 3.184 -99.200 -91.000 TYR 48 0.840 -3.415 -5.518 -6.187 -99.200 -91.000 TRP 53 1.040 0.189 10.113 4.134 -99.200 -91.000 TRP6 53 1.020 1.449 10.355 6.111 -99.200 -91.000 TYR 55 0.840 -7.083 5.902 10.598 -99.200 -91.000 PHE 63 1.000 -8.908 -1.907 0.286 -99.200 -91.000 PHE 64 1.000 -8.535 -10.300 -0.226 -99.200 -91.000 PHE 73 1.000 -7.826 -0.745 -17.782 -99.200 -91.000 TYR 83 0.840 -10.413 2.105 3.171 -99.200 -91.000 TYR 85 0.840 -17.657 9.635 -1.400 -99.200 -91.000 TYR 87 0.840 -10.914 6.050 6.101 -99.200 -91.000 PHE 90 1.000 -9.979 19.882 -1.200 -99.200 -91.000 TYR 94 0.840 -5.332 7.277 -3.074 -99.200 -91.000 PHE 95 1.000 1.758 4.330 0.768 -99.200 -91.000 HIS 105 0.900 18.077 -11.148 -13.290 -99.200 -91.000 HIS 106 0.900 23.242 -10.275 -10.872 -99.200 -91.000 HIS 107 0.900 16.217 -3.653 -7.760 -99.200 -91.000 HIS 108 0.900 18.546 -10.426 -3.804 -99.200 -91.000 HIS 109 0.900 22.728 -4.574 -0.429 -99.200 -91.000 HIS 110 0.900 24.645 -11.266 -3.555 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kl5A2 MET 1 HA 0.00 -0.09 0.19 -0.75 4.52 3.88 2kl5A2 MET 1 HB2 0.00 -0.01 0.08 -0.04 2.15 2.18 2kl5A2 MET 1 HB3 0.00 0.01 -0.08 -0.04 2.03 1.92 2kl5A2 MET 1 HG2 0.00 -0.00 0.02 -0.04 2.63 2.60 2kl5A2 MET 1 HG3 0.00 -0.01 0.03 -0.04 2.56 2.55 2kl5A2 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2kl5A2 ILE 2 H 0.00 0.08 0.06 -0.55 8.25 7.84 2kl5A2 ILE 2 HA 0.01 0.07 0.62 -0.75 4.18 4.12 2kl5A2 ILE 2 HB 0.00 -0.04 0.14 -0.04 1.89 1.95 2kl5A2 ILE 2 HG12 0.01 0.03 0.01 -0.04 1.49 1.50 2kl5A2 ILE 2 HG13 0.00 -0.01 0.05 -0.04 1.21 1.21 2kl5A2 ILE 2 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 2kl5A2 ILE 2 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 2kl5A2 GLY 3 H 0.01 0.17 0.21 -0.55 8.43 8.27 2kl5A2 GLY 3 HA2 0.01 0.09 0.63 -0.51 4.01 4.23 2kl5A2 GLY 3 HA3 0.00 0.04 0.28 -0.51 4.01 3.82 2kl5A2 MET 4 H 0.01 0.16 0.13 -0.55 8.47 8.22 2kl5A2 MET 4 HA 0.03 0.14 0.86 -0.75 4.52 4.79 2kl5A2 MET 4 HB2 0.02 0.08 0.01 -0.04 2.15 2.22 2kl5A2 MET 4 HB3 0.01 0.04 -0.03 -0.04 2.03 2.01 2kl5A2 MET 4 HG2 0.01 -0.02 -0.03 -0.04 2.63 2.55 2kl5A2 MET 4 HG3 0.01 0.01 -0.01 -0.04 2.56 2.53 2kl5A2 MET 4 HE3 0.01 -0.00 0.02 -0.04 2.10 2.09 2kl5A2 SER 5 H 0.05 0.14 0.13 -0.55 8.46 8.23 2kl5A2 SER 5 HA 0.01 0.11 0.75 -0.75 4.49 4.60 2kl5A2 SER 5 HB2 0.04 0.02 0.05 -0.04 3.95 4.01 2kl5A2 SER 5 HB3 -0.01 -0.03 0.07 -0.04 3.93 3.91 2kl5A2 GLU 6 H -0.00 0.04 0.11 -0.55 8.60 8.20 2kl5A2 GLU 6 HA 0.01 0.25 0.67 -0.75 4.29 4.47 2kl5A2 GLU 6 HB2 0.00 -0.07 0.11 -0.04 2.09 2.09 2kl5A2 GLU 6 HB3 0.00 0.10 0.02 -0.04 1.99 2.07 2kl5A2 GLU 6 HG2 -0.00 0.09 -0.01 -0.04 2.34 2.38 2kl5A2 GLU 6 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.32 2kl5A2 LYS 7 H 0.00 0.19 -0.01 -0.55 8.42 8.05 2kl5A2 LYS 7 HA -0.01 0.16 0.78 -0.75 4.32 4.49 2kl5A2 LYS 7 HB2 0.01 0.00 0.14 -0.04 1.87 1.97 2kl5A2 LYS 7 HB3 0.00 0.04 0.12 -0.04 1.79 1.91 2kl5A2 LYS 7 HG2 0.02 0.01 -0.05 -0.04 1.46 1.40 2kl5A2 LYS 7 HG3 0.01 0.14 -0.15 -0.04 1.46 1.41 2kl5A2 LYS 7 HD2 0.02 -0.26 -0.40 -0.04 1.69 1.01 2kl5A2 LYS 7 HD3 0.02 0.00 -0.08 -0.04 1.68 1.59 2kl5A2 LYS 7 HE2 0.05 0.02 -0.04 -0.04 2.99 2.98 2kl5A2 LYS 7 HE3 0.09 -0.03 -0.07 -0.04 2.99 2.94 2kl5A2 ARG 8 H -0.02 -0.02 -0.04 -0.55 8.46 7.83 2kl5A2 ARG 8 HA -0.01 0.22 0.41 -0.75 4.34 4.21 2kl5A2 ARG 8 HB2 -0.01 -0.06 -0.03 -0.04 1.90 1.76 2kl5A2 ARG 8 HB3 -0.01 0.01 0.12 -0.04 1.80 1.87 2kl5A2 ARG 8 HG2 -0.01 0.08 -0.20 -0.04 1.67 1.50 2kl5A2 ARG 8 HG3 -0.01 -0.01 -0.01 -0.04 1.67 1.60 2kl5A2 ARG 8 HD2 -0.01 0.09 0.18 -0.04 3.22 3.43 2kl5A2 ARG 8 HD3 -0.01 -0.00 0.06 -0.04 3.22 3.23 2kl5A2 GLY 9 H -0.03 -0.10 0.02 -0.55 8.43 7.77 2kl5A2 GLY 9 HA2 -0.04 0.02 0.40 -0.51 4.01 3.88 2kl5A2 GLY 9 HA3 -0.06 0.04 0.27 -0.51 4.01 3.76 2kl5A2 GLU 10 H -0.03 0.19 0.32 -0.55 8.60 8.53 2kl5A2 GLU 10 HA -0.02 0.12 0.44 -0.75 4.29 4.07 2kl5A2 GLU 10 HB2 -0.03 0.09 0.14 -0.04 2.09 2.26 2kl5A2 GLU 10 HB3 -0.04 -0.07 0.20 -0.04 1.99 2.04 2kl5A2 GLU 10 HG2 -0.03 -0.00 0.01 -0.04 2.34 2.28 2kl5A2 GLU 10 HG3 -0.03 -0.02 -0.19 -0.04 2.34 2.06 2kl5A2 ILE 11 H -0.06 0.08 0.02 -0.55 8.25 7.74 2kl5A2 ILE 11 HA -0.05 0.25 0.93 -0.75 4.18 4.56 2kl5A2 ILE 11 HB -0.15 -0.07 0.25 -0.04 1.89 1.88 2kl5A2 ILE 11 HG12 -0.07 0.11 -0.10 -0.04 1.49 1.39 2kl5A2 ILE 11 HG13 -0.07 -0.06 -0.14 -0.04 1.21 0.90 2kl5A2 ILE 11 HG23 -0.25 0.00 -0.10 -0.04 0.93 0.54 2kl5A2 ILE 11 HD13 -0.12 0.01 -0.02 -0.04 0.88 0.71 2kl5A2 MET 12 H -0.04 0.31 -0.03 -0.55 8.47 8.17 2kl5A2 MET 12 HA -0.05 0.36 1.00 -0.75 4.52 5.07 2kl5A2 MET 12 HB2 -0.16 -0.01 -0.04 -0.04 2.15 1.90 2kl5A2 MET 12 HB3 -0.14 -0.04 -0.05 -0.04 2.03 1.75 2kl5A2 MET 12 HG2 -0.01 -0.03 0.05 -0.04 2.63 2.61 2kl5A2 MET 12 HG3 -0.57 0.01 -0.03 -0.04 2.56 1.93 2kl5A2 MET 12 HE3 0.20 -0.00 0.07 -0.04 2.10 2.33 2kl5A2 ILE 13 H 0.03 0.68 0.28 -0.55 8.25 8.69 2kl5A2 ILE 13 HA 0.07 0.17 0.89 -0.75 4.18 4.55 2kl5A2 ILE 13 HB 0.07 -0.05 0.04 -0.04 1.89 1.91 2kl5A2 ILE 13 HG12 -0.14 0.03 -0.31 -0.04 1.49 1.03 2kl5A2 ILE 13 HG13 -0.27 -0.03 -0.20 -0.04 1.21 0.66 2kl5A2 ILE 13 HG23 -0.03 0.01 -0.19 -0.04 0.93 0.67 2kl5A2 ILE 13 HD13 -0.04 0.04 -0.36 -0.04 0.88 0.48 2kl5A2 LEU 14 H 0.10 0.21 0.11 -0.55 8.37 8.25 2kl5A2 LEU 14 HA 0.08 0.37 1.01 -0.75 4.35 5.06 2kl5A2 LEU 14 HB2 0.11 0.01 0.12 -0.04 1.64 1.83 2kl5A2 LEU 14 HB3 0.06 -0.02 -0.06 -0.04 1.64 1.58 2kl5A2 LEU 14 HG 0.02 0.02 -0.13 -0.04 1.64 1.50 2kl5A2 LEU 14 HD13 0.03 -0.04 -0.34 -0.04 0.93 0.55 2kl5A2 LEU 14 HD23 0.19 0.01 -0.13 -0.04 0.89 0.91 2kl5A2 ILE 15 H 0.12 0.87 0.26 -0.55 8.25 8.95 2kl5A2 ILE 15 HA 0.07 0.08 0.67 -0.75 4.18 4.25 2kl5A2 ILE 15 HB 0.11 0.04 -0.19 -0.04 1.89 1.81 2kl5A2 ILE 15 HG12 0.02 0.02 -0.29 -0.04 1.49 1.20 2kl5A2 ILE 15 HG13 0.04 -0.01 0.05 -0.04 1.21 1.25 2kl5A2 ILE 15 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.72 2kl5A2 ILE 15 HD13 -0.21 0.02 -0.08 -0.04 0.88 0.57 2kl5A2 GLN 16 H 0.05 0.20 0.11 -0.55 8.47 8.28 2kl5A2 GLN 16 HA 0.05 0.06 0.30 -0.75 4.36 4.02 2kl5A2 GLN 16 HB2 0.19 0.13 -0.17 -0.04 2.15 2.26 2kl5A2 GLN 16 HB3 0.11 0.02 0.15 -0.04 2.02 2.27 2kl5A2 GLN 16 HG2 0.13 -0.04 -0.16 -0.04 2.40 2.29 2kl5A2 GLN 16 HG3 0.18 0.01 -0.08 -0.04 2.39 2.46 2kl5A2 GLN 16 HE21 0.07 -0.02 0.01 -0.04 6.97 6.98 2kl5A2 GLN 16 HE22 0.04 0.02 0.01 -0.04 7.69 7.72 2kl5A2 ASN 17 H 0.01 0.02 -0.31 -0.55 8.53 7.71 2kl5A2 ASN 17 HA -0.06 -0.02 0.16 -0.75 4.76 4.09 2kl5A2 ASN 17 HB2 -0.00 0.26 0.00 -0.04 2.88 3.10 2kl5A2 ASN 17 HB3 -0.05 -0.01 0.18 -0.04 2.79 2.88 2kl5A2 ASN 17 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.97 2kl5A2 ASN 17 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.63 2kl5A2 ALA 18 H 0.03 0.34 -0.48 -0.55 8.40 7.74 2kl5A2 ALA 18 HA -0.13 0.18 0.84 -0.75 4.34 4.48 2kl5A2 ALA 18 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.37 2kl5A2 GLU 19 H -0.32 0.30 0.13 -0.55 8.60 8.16 2kl5A2 GLU 19 HA -0.06 0.29 1.02 -0.75 4.29 4.79 2kl5A2 GLU 19 HB2 -0.11 -0.06 -0.04 -0.04 2.09 1.84 2kl5A2 GLU 19 HB3 -0.15 0.16 0.18 -0.04 1.99 2.14 2kl5A2 GLU 19 HG2 -0.11 0.01 -0.07 -0.04 2.34 2.12 2kl5A2 GLU 19 HG3 -0.07 -0.00 -0.09 -0.04 2.34 2.14 2kl5A2 PHE 20 H 0.10 0.45 0.35 -0.55 8.34 8.69 2kl5A2 PHE 20 HA -0.02 0.28 1.09 -0.75 4.62 5.21 2kl5A2 PHE 20 HB2 -0.06 -0.06 0.00 -0.04 3.15 2.99 2kl5A2 PHE 20 HB3 -0.01 -0.05 -0.03 -0.04 3.06 2.93 2kl5A2 PHE 20 HD2 0.04 0.09 -0.40 -0.04 7.28 6.97 2kl5A2 PHE 20 HE2 0.02 0.03 -0.22 -0.04 7.38 7.17 2kl5A2 PHE 20 HZ 0.24 0.01 -0.18 -0.04 7.32 7.35 2kl5A2 GLU 21 H 0.13 0.53 0.39 -0.55 8.60 9.10 2kl5A2 GLU 21 HA -0.03 0.37 1.05 -0.75 4.29 4.93 2kl5A2 GLU 21 HB2 -0.02 0.01 0.04 -0.04 2.09 2.08 2kl5A2 GLU 21 HB3 -0.01 -0.02 0.00 -0.04 1.99 1.92 2kl5A2 GLU 21 HG2 0.05 0.08 0.09 -0.04 2.34 2.52 2kl5A2 GLU 21 HG3 0.06 -0.08 -0.05 -0.04 2.34 2.22 2kl5A2 LEU 22 H -0.12 0.56 0.25 -0.55 8.37 8.52 2kl5A2 LEU 22 HA -0.11 0.13 0.85 -0.75 4.35 4.47 2kl5A2 LEU 22 HB2 -0.52 -0.00 0.03 -0.04 1.64 1.11 2kl5A2 LEU 22 HB3 -0.25 -0.01 0.20 -0.04 1.64 1.55 2kl5A2 LEU 22 HG -0.17 -0.02 -0.32 -0.04 1.64 1.08 2kl5A2 LEU 22 HD13 -0.23 0.04 -0.05 -0.04 0.93 0.65 2kl5A2 LEU 22 HD23 -0.52 -0.01 -0.08 -0.04 0.89 0.24 2kl5A2 VAL 23 H 0.04 0.52 0.39 -0.55 8.24 8.64 2kl5A2 VAL 23 HA 0.02 0.13 0.66 -0.75 4.13 4.19 2kl5A2 VAL 23 HB 0.07 -0.01 0.04 -0.04 2.12 2.17 2kl5A2 VAL 23 HG13 0.09 0.02 -0.06 -0.04 0.97 0.98 2kl5A2 VAL 23 HG23 0.11 0.07 -0.02 -0.04 0.95 1.07 2kl5A2 HIS 24 H 0.10 0.27 0.20 -0.55 8.41 8.43 2kl5A2 HIS 24 HA -0.01 0.17 0.77 -0.75 4.63 4.81 2kl5A2 HIS 24 HB2 0.02 0.09 -0.19 -0.04 3.26 3.14 2kl5A2 HIS 24 HB3 0.03 -0.06 0.05 -0.04 3.20 3.17 2kl5A2 HIS 24 HD2 -0.47 -0.02 -0.22 -0.04 6.97 6.22 2kl5A2 HIS 24 HE1 0.09 0.03 -0.04 -0.04 7.75 7.79 2kl5A2 ASN 25 H -0.43 0.26 0.04 -0.55 8.53 7.86 2kl5A2 ASN 25 HA -0.01 0.15 0.93 -0.75 4.76 5.07 2kl5A2 ASN 25 HB2 -0.08 0.05 -0.17 -0.04 2.88 2.64 2kl5A2 ASN 25 HB3 -0.11 0.06 0.11 -0.04 2.79 2.81 2kl5A2 ASN 25 HD21 -0.04 0.08 -0.01 -0.04 7.03 7.01 2kl5A2 ASN 25 HD22 0.04 0.06 -0.03 -0.04 7.74 7.77 2kl5A2 PHE 26 H -0.09 0.72 0.26 -0.55 8.34 8.68 2kl5A2 PHE 26 HA -0.25 0.12 0.65 -0.75 4.62 4.39 2kl5A2 PHE 26 HB2 -0.58 0.05 0.09 -0.04 3.15 2.67 2kl5A2 PHE 26 HB3 -0.32 -0.33 0.30 -0.04 3.06 2.66 2kl5A2 PHE 26 HD2 0.08 -0.07 -0.12 -0.04 7.28 7.13 2kl5A2 PHE 26 HE2 0.08 0.01 -0.06 -0.04 7.38 7.36 2kl5A2 PHE 26 HZ 0.06 0.02 -0.04 -0.04 7.32 7.32 2kl5A2 LYS 27 H -0.40 0.24 0.26 -0.55 8.42 7.98 2kl5A2 LYS 27 HA -0.26 0.08 0.35 -0.75 4.32 3.73 2kl5A2 LYS 27 HB2 -0.23 0.09 -0.16 -0.04 1.87 1.53 2kl5A2 LYS 27 HB3 -0.18 0.05 0.23 -0.04 1.79 1.84 2kl5A2 LYS 27 HG2 -0.33 0.08 0.06 -0.04 1.46 1.22 2kl5A2 LYS 27 HG3 -0.31 0.02 0.08 -0.04 1.46 1.22 2kl5A2 LYS 27 HD2 -0.82 -0.05 0.12 -0.04 1.69 0.90 2kl5A2 LYS 27 HD3 -2.26 -0.03 -0.06 -0.04 1.68 -0.72 2kl5A2 LYS 27 HE2 -0.69 -0.01 0.03 -0.04 2.99 2.29 2kl5A2 LYS 27 HE3 -0.44 0.01 0.03 -0.04 2.99 2.55 2kl5A2 ASP 28 H -0.09 0.13 -0.44 -0.55 8.40 7.45 2kl5A2 ASP 28 HA 0.01 -0.03 0.16 -0.75 4.63 4.02 2kl5A2 ASP 28 HB2 -0.07 0.20 -0.25 -0.04 2.71 2.54 2kl5A2 ASP 28 HB3 -0.03 0.03 0.16 -0.04 2.70 2.83 2kl5A2 GLY 29 H 0.10 0.23 -0.62 -0.55 8.43 7.60 2kl5A2 GLY 29 HA2 0.11 0.15 0.15 -0.51 4.01 3.91 2kl5A2 GLY 29 HA3 0.46 -0.05 -0.01 -0.51 4.01 3.89 2kl5A2 PHE 30 H 0.25 -0.07 -0.73 -0.55 8.34 7.24 2kl5A2 PHE 30 HA -0.86 0.01 0.36 -0.75 4.62 3.38 2kl5A2 PHE 30 HB2 -0.14 -0.03 -0.03 -0.04 3.15 2.91 2kl5A2 PHE 30 HB3 -0.13 0.03 -0.01 -0.04 3.06 2.91 2kl5A2 PHE 30 HD2 -0.68 0.02 -0.14 -0.04 7.28 6.44 2kl5A2 PHE 30 HE2 -0.50 0.03 -0.15 -0.04 7.38 6.73 2kl5A2 PHE 30 HZ -0.34 0.03 -0.14 -0.04 7.32 6.82 2kl5A2 ASN 31 H -0.63 0.23 0.10 -0.55 8.53 7.69 2kl5A2 ASN 31 HA -0.36 0.19 0.78 -0.75 4.76 4.61 2kl5A2 ASN 31 HB2 0.20 0.06 0.12 -0.04 2.88 3.22 2kl5A2 ASN 31 HB3 0.01 -0.16 0.05 -0.04 2.79 2.64 2kl5A2 ASN 31 HD21 -0.03 -0.13 0.04 -0.04 7.03 6.87 2kl5A2 ASN 31 HD22 -0.04 0.07 -0.02 -0.04 7.74 7.71 2kl5A2 GLU 32 H -0.60 0.30 0.00 -0.55 8.60 7.76 2kl5A2 GLU 32 HA -0.44 0.06 0.30 -0.75 4.29 3.46 2kl5A2 GLU 32 HB2 -0.21 0.05 0.05 -0.04 2.09 1.94 2kl5A2 GLU 32 HB3 -0.10 0.03 0.05 -0.04 1.99 1.93 2kl5A2 GLU 32 HG2 0.05 0.01 -0.13 -0.04 2.34 2.23 2kl5A2 GLU 32 HG3 0.07 -0.02 -0.01 -0.04 2.34 2.34 2kl5A2 GLU 33 H -0.11 0.10 -0.22 -0.55 8.60 7.83 2kl5A2 GLU 33 HA 0.01 0.12 0.34 -0.75 4.29 3.99 2kl5A2 GLU 33 HB2 0.01 0.09 -0.01 -0.04 2.09 2.14 2kl5A2 GLU 33 HB3 -0.01 0.03 0.07 -0.04 1.99 2.03 2kl5A2 GLU 33 HG2 0.02 -0.21 -0.01 -0.04 2.34 2.10 2kl5A2 GLU 33 HG3 0.03 0.10 -0.05 -0.04 2.34 2.38 2kl5A2 ALA 34 H -0.00 0.13 -0.30 -0.55 8.40 7.68 2kl5A2 ALA 34 HA 0.03 0.14 0.45 -0.75 4.34 4.21 2kl5A2 ALA 34 HB3 0.09 0.04 0.06 -0.04 1.41 1.55 2kl5A2 PHE 35 H 0.05 0.37 -0.22 -0.55 8.34 7.98 2kl5A2 PHE 35 HA 0.09 0.05 0.32 -0.75 4.62 4.32 2kl5A2 PHE 35 HB2 -0.24 -0.04 -0.05 -0.04 3.15 2.78 2kl5A2 PHE 35 HB3 -0.21 0.03 0.16 -0.04 3.06 3.01 2kl5A2 PHE 35 HD2 0.16 0.01 -0.14 -0.04 7.28 7.27 2kl5A2 PHE 35 HE2 -0.15 0.00 -0.19 -0.04 7.38 6.99 2kl5A2 PHE 35 HZ -0.94 0.02 -0.19 -0.04 7.32 6.17 2kl5A2 LYS 36 H 0.13 0.71 -0.01 -0.55 8.42 8.69 2kl5A2 LYS 36 HA -0.22 0.00 0.23 -0.75 4.32 3.58 2kl5A2 LYS 36 HB2 0.03 -0.02 0.05 -0.04 1.87 1.89 2kl5A2 LYS 36 HB3 0.12 -0.05 0.06 -0.04 1.79 1.88 2kl5A2 LYS 36 HG2 0.04 0.20 0.14 -0.04 1.46 1.81 2kl5A2 LYS 36 HG3 0.02 0.04 -0.15 -0.04 1.46 1.34 2kl5A2 LYS 36 HD2 0.06 -0.06 -0.10 -0.04 1.69 1.56 2kl5A2 LYS 36 HD3 0.03 -0.06 -0.06 -0.04 1.68 1.55 2kl5A2 LYS 36 HE2 0.04 0.02 -0.03 -0.04 2.99 2.97 2kl5A2 LYS 36 HE3 0.05 -0.02 -0.00 -0.04 2.99 2.97 2kl5A2 ALA 37 H -0.01 0.09 -0.85 -0.55 8.40 7.08 2kl5A2 ALA 37 HA -0.01 0.07 0.58 -0.75 4.34 4.23 2kl5A2 ALA 37 HB3 0.00 0.03 0.12 -0.04 1.41 1.51 2kl5A2 ARG 38 H -0.05 0.49 -0.01 -0.55 8.46 8.34 2kl5A2 ARG 38 HA -0.06 0.09 0.51 -0.75 4.34 4.13 2kl5A2 ARG 38 HB2 -0.05 0.01 0.08 -0.04 1.90 1.89 2kl5A2 ARG 38 HB3 -0.08 -0.17 0.19 -0.04 1.80 1.71 2kl5A2 ARG 38 HG2 -0.03 -0.06 0.06 -0.04 1.67 1.59 2kl5A2 ARG 38 HG3 -0.07 0.10 0.07 -0.04 1.67 1.73 2kl5A2 ARG 38 HD2 -0.04 -0.04 0.05 -0.04 3.22 3.15 2kl5A2 ARG 38 HD3 -0.06 -0.06 0.14 -0.04 3.22 3.20 2kl5A2 TYR 39 H -0.09 0.18 -0.49 -0.55 8.29 7.34 2kl5A2 TYR 39 HA -0.27 -0.04 0.43 -0.75 4.56 3.93 2kl5A2 TYR 39 HB2 -0.91 0.07 -0.10 -0.04 3.06 2.07 2kl5A2 TYR 39 HB3 -0.33 0.06 -0.05 -0.04 2.98 2.62 2kl5A2 TYR 39 HD2 -0.27 -0.00 -0.22 -0.04 7.15 6.61 2kl5A2 TYR 39 HE2 0.03 -0.02 -0.23 -0.04 6.85 6.59 2kl5A2 SER 40 H -0.75 0.17 0.16 -0.55 8.46 7.49 2kl5A2 SER 40 HA -0.26 0.21 0.78 -0.75 4.49 4.47 2kl5A2 SER 40 HB2 -0.22 -0.04 0.07 -0.04 3.95 3.72 2kl5A2 SER 40 HB3 -0.16 -0.09 0.08 -0.04 3.93 3.72 2kl5A2 ASP 41 H -0.17 0.26 0.12 -0.55 8.40 8.06 2kl5A2 ASP 41 HA -0.10 0.12 0.33 -0.75 4.63 4.23 2kl5A2 ASP 41 HB2 0.00 0.06 0.06 -0.04 2.71 2.79 2kl5A2 ASP 41 HB3 -0.00 0.06 0.11 -0.04 2.70 2.83 2kl5A2 ILE 42 H -0.13 0.09 -0.29 -0.55 8.25 7.37 2kl5A2 ILE 42 HA -0.07 0.10 0.32 -0.75 4.18 3.77 2kl5A2 ILE 42 HB -0.07 0.01 0.07 -0.04 1.89 1.87 2kl5A2 ILE 42 HG12 -0.05 0.03 -0.01 -0.04 1.49 1.43 2kl5A2 ILE 42 HG13 -0.08 -0.00 -0.05 -0.04 1.21 1.04 2kl5A2 ILE 42 HG23 -0.08 0.00 -0.10 -0.04 0.93 0.71 2kl5A2 ILE 42 HD13 -0.06 0.01 0.06 -0.04 0.88 0.84 2kl5A2 LEU 43 H -0.18 0.42 -0.54 -0.55 8.37 7.52 2kl5A2 LEU 43 HA 0.19 0.07 0.31 -0.75 4.35 4.16 2kl5A2 LEU 43 HB2 -0.20 0.14 0.02 -0.04 1.64 1.55 2kl5A2 LEU 43 HB3 0.08 -0.03 -0.01 -0.04 1.64 1.64 2kl5A2 LEU 43 HG -0.19 -0.06 0.05 -0.04 1.64 1.39 2kl5A2 LEU 43 HD13 -0.20 -0.02 0.00 -0.04 0.93 0.67 2kl5A2 LEU 43 HD23 -0.00 0.00 -0.08 -0.04 0.89 0.77 2kl5A2 ASN 44 H -0.02 0.53 -0.46 -0.55 8.53 8.03 2kl5A2 ASN 44 HA 0.19 -0.01 0.31 -0.75 4.76 4.49 2kl5A2 ASN 44 HB2 0.14 0.00 0.10 -0.04 2.88 3.09 2kl5A2 ASN 44 HB3 0.03 0.08 0.05 -0.04 2.79 2.90 2kl5A2 ASN 44 HD21 0.01 0.01 -0.25 -0.04 7.03 6.76 2kl5A2 ASN 44 HD22 0.01 0.01 -0.07 -0.04 7.74 7.65 2kl5A2 LYS 45 H -0.13 0.34 -0.41 -0.55 8.42 7.66 2kl5A2 LYS 45 HA -0.04 0.06 0.31 -0.75 4.32 3.89 2kl5A2 LYS 45 HB2 -0.10 -0.03 0.05 -0.04 1.87 1.75 2kl5A2 LYS 45 HB3 -0.16 0.01 0.09 -0.04 1.79 1.70 2kl5A2 LYS 45 HG2 -0.61 0.30 0.10 -0.04 1.46 1.20 2kl5A2 LYS 45 HG3 -1.34 -0.00 -0.23 -0.04 1.46 -0.15 2kl5A2 LYS 45 HD2 -0.63 -0.03 -0.05 -0.04 1.69 0.94 2kl5A2 LYS 45 HD3 -0.21 -0.03 -0.06 -0.04 1.68 1.33 2kl5A2 LYS 45 HE2 -0.13 -0.02 0.02 -0.04 2.99 2.82 2kl5A2 LYS 45 HE3 -0.18 0.06 0.04 -0.04 2.99 2.86 2kl5A2 TYR 46 H -0.15 0.36 -0.49 -0.55 8.29 7.46 2kl5A2 TYR 46 HA -0.52 0.05 0.38 -0.75 4.56 3.72 2kl5A2 TYR 46 HB2 -0.13 0.11 0.14 -0.04 3.06 3.14 2kl5A2 TYR 46 HB3 -0.33 0.10 0.02 -0.04 2.98 2.72 2kl5A2 TYR 46 HD2 -0.85 0.09 -0.08 -0.04 7.15 6.27 2kl5A2 TYR 46 HE2 -0.21 -0.03 -0.06 -0.04 6.85 6.52 2kl5A2 ASP 47 H 0.10 0.24 -0.18 -0.55 8.40 8.01 2kl5A2 ASP 47 HA 0.03 0.02 0.35 -0.75 4.63 4.28 2kl5A2 ASP 47 HB2 -0.08 0.25 0.24 -0.04 2.71 3.07 2kl5A2 ASP 47 HB3 -0.28 -0.09 0.26 -0.04 2.70 2.54 2kl5A2 TYR 48 H 0.19 0.10 -0.58 -0.55 8.29 7.44 2kl5A2 TYR 48 HA 0.18 0.28 0.91 -0.75 4.56 5.17 2kl5A2 TYR 48 HB2 0.10 0.16 0.07 -0.04 3.06 3.35 2kl5A2 TYR 48 HB3 0.11 -0.08 -0.02 -0.04 2.98 2.95 2kl5A2 TYR 48 HD2 0.12 0.14 -0.06 -0.04 7.15 7.31 2kl5A2 TYR 48 HE2 0.10 -0.10 -0.02 -0.04 6.85 6.79 2kl5A2 ILE 49 H 0.25 0.44 0.22 -0.55 8.25 8.61 2kl5A2 ILE 49 HA 0.09 0.35 1.04 -0.75 4.18 4.90 2kl5A2 ILE 49 HB 0.22 -0.11 0.07 -0.04 1.89 2.02 2kl5A2 ILE 49 HG12 0.19 -0.04 -0.23 -0.04 1.49 1.37 2kl5A2 ILE 49 HG13 0.17 -0.00 -0.17 -0.04 1.21 1.17 2kl5A2 ILE 49 HG23 0.27 0.01 -0.16 -0.04 0.93 1.01 2kl5A2 ILE 49 HD13 0.20 0.04 -0.29 -0.04 0.88 0.79 2kl5A2 VAL 50 H -0.01 0.84 0.33 -0.55 8.24 8.85 2kl5A2 VAL 50 HA -0.08 0.37 1.18 -0.75 4.13 4.85 2kl5A2 VAL 50 HB 0.06 -0.03 0.02 -0.04 2.12 2.13 2kl5A2 VAL 50 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.74 2kl5A2 VAL 50 HG23 0.08 -0.01 -0.24 -0.04 0.95 0.74 2kl5A2 GLY 51 H -0.93 0.46 0.29 -0.55 8.43 7.69 2kl5A2 GLY 51 HA2 -0.33 0.39 1.03 -0.51 4.01 4.60 2kl5A2 GLY 51 HA3 -0.87 -0.01 0.27 -0.51 4.01 2.88 2kl5A2 ASP 52 H -0.26 0.40 0.26 -0.55 8.40 8.26 2kl5A2 ASP 52 HA 0.10 0.22 1.12 -0.75 4.63 5.31 2kl5A2 ASP 52 HB2 -0.04 0.03 -0.08 -0.04 2.71 2.57 2kl5A2 ASP 52 HB3 -0.16 0.10 0.08 -0.04 2.70 2.69 2kl5A2 TRP 53 H 0.36 0.48 0.35 -0.55 7.97 8.61 2kl5A2 TRP 53 HA 0.10 0.22 0.67 -0.75 4.62 4.87 2kl5A2 TRP 53 HB2 0.13 -0.05 0.13 -0.04 3.23 3.40 2kl5A2 TRP 53 HB3 0.09 0.06 0.08 -0.04 3.23 3.42 2kl5A2 TRP 53 HD1 0.22 0.11 -0.13 -0.04 7.22 7.37 2kl5A2 TRP 53 HE1 0.23 0.47 0.02 -0.04 10.20 10.87 2kl5A2 TRP 53 HE3 0.07 0.11 0.02 -0.04 7.59 7.75 2kl5A2 TRP 53 HZ2 0.06 -0.05 -0.03 -0.04 7.44 7.38 2kl5A2 TRP 53 HZ3 0.05 0.04 0.05 -0.04 7.13 7.22 2kl5A2 TRP 53 HH2 0.04 -0.03 0.01 -0.04 7.19 7.17 2kl5A2 GLY 54 H 0.20 -0.01 0.05 -0.55 8.43 8.13 2kl5A2 GLY 54 HA2 0.17 0.26 0.55 -0.51 4.01 4.48 2kl5A2 GLY 54 HA3 0.14 0.02 0.21 -0.51 4.01 3.88 2kl5A2 TYR 55 H 0.10 -0.01 -0.43 -0.55 8.29 7.40 2kl5A2 TYR 55 HA 0.14 0.16 0.57 -0.75 4.56 4.67 2kl5A2 TYR 55 HB2 -0.43 -0.05 0.04 -0.04 3.06 2.58 2kl5A2 TYR 55 HB3 -0.16 0.17 -0.02 -0.04 2.98 2.92 2kl5A2 TYR 55 HD2 0.10 0.19 0.05 -0.04 7.15 7.45 2kl5A2 TYR 55 HE2 0.05 -0.01 0.01 -0.04 6.85 6.86 2kl5A2 GLY 56 H 0.15 0.22 -0.89 -0.55 8.43 7.37 2kl5A2 GLY 56 HA2 0.14 0.08 0.34 -0.51 4.01 4.07 2kl5A2 GLY 56 HA3 -0.02 0.12 0.57 -0.51 4.01 4.16 2kl5A2 GLN 57 H -0.04 0.41 -0.54 -0.55 8.47 7.77 2kl5A2 GLN 57 HA 0.04 0.11 0.80 -0.75 4.36 4.56 2kl5A2 GLN 57 HB2 0.23 0.00 0.01 -0.04 2.15 2.35 2kl5A2 GLN 57 HB3 0.06 0.02 -0.04 -0.04 2.02 2.01 2kl5A2 GLN 57 HG2 -0.07 0.05 -0.02 -0.04 2.40 2.32 2kl5A2 GLN 57 HG3 0.03 -0.00 -0.02 -0.04 2.39 2.36 2kl5A2 GLN 57 HE21 0.04 -0.00 -0.02 -0.04 6.97 6.95 2kl5A2 GLN 57 HE22 0.05 -0.01 -0.02 -0.04 7.69 7.67 2kl5A2 LEU 58 H -0.28 0.13 0.09 -0.55 8.37 7.77 2kl5A2 LEU 58 HA -0.62 0.18 0.42 -0.75 4.35 3.58 2kl5A2 LEU 58 HB2 -1.55 0.02 0.08 -0.04 1.64 0.15 2kl5A2 LEU 58 HB3 -0.37 -0.01 0.16 -0.04 1.64 1.38 2kl5A2 LEU 58 HG -0.31 -0.06 -0.08 -0.04 1.64 1.15 2kl5A2 LEU 58 HD13 -0.01 0.01 -0.39 -0.04 0.93 0.50 2kl5A2 LEU 58 HD23 -0.82 0.01 -0.20 -0.04 0.89 -0.16 2kl5A2 ARG 59 H -0.24 0.29 0.38 -0.55 8.46 8.35 2kl5A2 ARG 59 HA -0.14 0.17 0.90 -0.75 4.34 4.52 2kl5A2 ARG 59 HB2 -0.15 0.03 -0.09 -0.04 1.90 1.65 2kl5A2 ARG 59 HB3 -0.36 -0.03 0.10 -0.04 1.80 1.48 2kl5A2 ARG 59 HG2 -0.23 0.04 -0.28 -0.04 1.67 1.16 2kl5A2 ARG 59 HG3 -0.15 0.02 0.06 -0.04 1.67 1.55 2kl5A2 ARG 59 HD2 -0.45 -0.03 -0.04 -0.04 3.22 2.66 2kl5A2 ARG 59 HD3 -0.20 -0.00 -0.03 -0.04 3.22 2.95 2kl5A2 LEU 60 H -0.13 0.23 0.13 -0.55 8.37 8.05 2kl5A2 LEU 60 HA -0.14 0.19 0.81 -0.75 4.35 4.46 2kl5A2 LEU 60 HB2 -0.10 0.11 0.08 -0.04 1.64 1.69 2kl5A2 LEU 60 HB3 -0.02 -0.01 -0.06 -0.04 1.64 1.51 2kl5A2 LEU 60 HG -0.01 0.02 -0.17 -0.04 1.64 1.43 2kl5A2 LEU 60 HD13 -0.13 0.00 -0.22 -0.04 0.93 0.55 2kl5A2 LEU 60 HD23 0.25 -0.03 -0.26 -0.04 0.89 0.81 2kl5A2 LYS 61 H -0.18 0.72 0.45 -0.55 8.42 8.86 2kl5A2 LYS 61 HA -0.35 0.19 0.91 -0.75 4.32 4.31 2kl5A2 LYS 61 HB2 -0.25 0.02 0.12 -0.04 1.87 1.72 2kl5A2 LYS 61 HB3 -0.69 -0.01 0.13 -0.04 1.79 1.18 2kl5A2 LYS 61 HG2 -0.26 0.01 -0.19 -0.04 1.46 0.98 2kl5A2 LYS 61 HG3 -0.26 -0.02 -0.00 -0.04 1.46 1.14 2kl5A2 LYS 61 HD2 -0.34 0.05 0.13 -0.04 1.69 1.49 2kl5A2 LYS 61 HD3 -0.23 0.00 0.01 -0.04 1.68 1.42 2kl5A2 LYS 61 HE2 -0.47 -0.01 0.04 -0.04 2.99 2.51 2kl5A2 LYS 61 HE3 -0.80 -0.02 0.13 -0.04 2.99 2.27 2kl5A2 GLY 62 H -0.99 0.23 0.23 -0.55 8.43 7.36 2kl5A2 GLY 62 HA2 -0.30 0.31 1.01 -0.51 4.01 4.52 2kl5A2 GLY 62 HA3 -1.03 0.03 0.40 -0.51 4.01 2.90 2kl5A2 PHE 63 H -0.02 0.41 0.26 -0.55 8.34 8.43 2kl5A2 PHE 63 HA -0.34 0.16 0.81 -0.75 4.62 4.50 2kl5A2 PHE 63 HB2 -0.12 -0.01 -0.05 -0.04 3.15 2.93 2kl5A2 PHE 63 HB3 -0.08 -0.05 0.06 -0.04 3.06 2.95 2kl5A2 PHE 63 HD2 -0.19 -0.02 -0.19 -0.04 7.28 6.84 2kl5A2 PHE 63 HE2 -0.39 0.02 -0.12 -0.04 7.38 6.85 2kl5A2 PHE 63 HZ -1.67 0.02 -0.05 -0.04 7.32 5.58 2kl5A2 PHE 64 H 0.28 0.05 0.12 -0.55 8.34 8.25 2kl5A2 PHE 64 HA 0.29 0.45 0.86 -0.75 4.62 5.47 2kl5A2 PHE 64 HB2 0.14 -0.04 -0.00 -0.04 3.15 3.20 2kl5A2 PHE 64 HB3 0.13 0.00 0.12 -0.04 3.06 3.27 2kl5A2 PHE 64 HD2 0.12 0.03 0.04 -0.04 7.28 7.42 2kl5A2 PHE 64 HE2 0.03 0.10 -0.09 -0.04 7.38 7.37 2kl5A2 PHE 64 HZ -0.09 -0.01 -0.10 -0.04 7.32 7.07 2kl5A2 ASP 65 H 0.39 0.21 0.11 -0.55 8.40 8.56 2kl5A2 ASP 65 HA 0.23 0.02 0.34 -0.75 4.63 4.46 2kl5A2 ASP 65 HB2 0.16 0.01 -0.17 -0.04 2.71 2.67 2kl5A2 ASP 65 HB3 0.28 0.09 0.09 -0.04 2.70 3.12 2kl5A2 ASP 66 H 0.03 0.15 0.18 -0.55 8.40 8.22 2kl5A2 ASP 66 HA 0.06 0.19 0.70 -0.75 4.63 4.83 2kl5A2 ASP 66 HB2 0.00 0.08 0.12 -0.04 2.71 2.87 2kl5A2 ASP 66 HB3 -0.04 -0.08 0.13 -0.04 2.70 2.68 2kl5A2 GLN 67 H 0.00 0.07 -0.08 -0.55 8.47 7.92 2kl5A2 GLN 67 HA 0.00 0.19 0.83 -0.75 4.36 4.63 2kl5A2 GLN 67 HB2 0.04 -0.10 0.07 -0.04 2.15 2.12 2kl5A2 GLN 67 HB3 0.02 -0.03 0.08 -0.04 2.02 2.05 2kl5A2 GLN 67 HG2 -0.06 0.10 0.01 -0.04 2.40 2.42 2kl5A2 GLN 67 HG3 -0.02 0.02 -0.13 -0.04 2.39 2.21 2kl5A2 GLN 67 HE21 -0.12 0.07 0.04 -0.04 6.97 6.92 2kl5A2 GLN 67 HE22 -0.03 0.01 0.06 -0.04 7.69 7.69 2kl5A2 ASN 68 H 0.03 0.29 0.01 -0.55 8.53 8.31 2kl5A2 ASN 68 HA 0.08 0.15 0.38 -0.75 4.76 4.62 2kl5A2 ASN 68 HB2 0.04 0.09 0.00 -0.04 2.88 2.98 2kl5A2 ASN 68 HB3 0.03 -0.00 0.01 -0.04 2.79 2.79 2kl5A2 ASN 68 HD21 0.06 0.03 0.00 -0.04 7.03 7.08 2kl5A2 ASN 68 HD22 0.05 0.02 0.04 -0.04 7.74 7.81 2kl5A2 GLN 69 H 0.04 -0.06 -0.48 -0.55 8.47 7.43 2kl5A2 GLN 69 HA 0.05 0.17 0.50 -0.75 4.36 4.33 2kl5A2 GLN 69 HB2 0.07 0.03 0.04 -0.04 2.15 2.25 2kl5A2 GLN 69 HB3 0.01 0.07 0.06 -0.04 2.02 2.12 2kl5A2 GLN 69 HG2 0.01 -0.10 0.02 -0.04 2.40 2.29 2kl5A2 GLN 69 HG3 0.11 -0.21 0.15 -0.04 2.39 2.41 2kl5A2 GLN 69 HE21 -0.09 -0.02 0.05 -0.04 6.97 6.87 2kl5A2 GLN 69 HE22 -0.22 0.07 0.03 -0.04 7.69 7.53 2kl5A2 LYS 70 H 0.06 0.46 0.19 -0.55 8.42 8.58 2kl5A2 LYS 70 HA 0.10 0.00 0.38 -0.75 4.32 4.05 2kl5A2 LYS 70 HB2 0.05 0.01 0.21 -0.04 1.87 2.10 2kl5A2 LYS 70 HB3 0.06 0.02 0.03 -0.04 1.79 1.86 2kl5A2 LYS 70 HG2 0.10 0.01 -0.01 -0.04 1.46 1.51 2kl5A2 LYS 70 HG3 0.08 0.17 0.01 -0.04 1.46 1.67 2kl5A2 LYS 70 HD2 0.05 -0.00 0.04 -0.04 1.69 1.74 2kl5A2 LYS 70 HD3 0.07 0.00 0.05 -0.04 1.68 1.76 2kl5A2 LYS 70 HE2 0.05 0.07 0.12 -0.04 2.99 3.18 2kl5A2 LYS 70 HE3 0.04 -0.04 0.09 -0.04 2.99 3.04 2kl5A2 ALA 71 H 0.09 0.12 -0.03 -0.55 8.40 8.03 2kl5A2 ALA 71 HA 0.04 0.13 0.39 -0.75 4.34 4.15 2kl5A2 ALA 71 HB3 0.07 0.03 -0.02 -0.04 1.41 1.45 2kl5A2 THR 72 H 0.08 0.14 0.09 -0.55 8.28 8.05 2kl5A2 THR 72 HA -0.07 0.26 0.83 -0.75 4.39 4.65 2kl5A2 THR 72 HB -0.06 0.02 -0.00 -0.04 4.32 4.24 2kl5A2 THR 72 HG23 -0.13 -0.01 -0.05 -0.04 1.22 1.00 2kl5A2 PHE 73 H 0.15 -0.00 -0.09 -0.55 8.34 7.85 2kl5A2 PHE 73 HA 0.01 0.26 0.92 -0.75 4.62 5.07 2kl5A2 PHE 73 HB2 0.01 0.08 0.21 -0.04 3.15 3.41 2kl5A2 PHE 73 HB3 0.00 -0.11 0.19 -0.04 3.06 3.10 2kl5A2 PHE 73 HD2 0.00 -0.07 0.00 -0.04 7.28 7.17 2kl5A2 PHE 73 HE2 0.00 0.02 -0.01 -0.04 7.38 7.35 2kl5A2 PHE 73 HZ 0.01 0.03 -0.01 -0.04 7.32 7.31 2kl5A2 GLU 74 H 0.23 0.16 0.11 -0.55 8.60 8.56 2kl5A2 GLU 74 HA 0.09 0.15 0.29 -0.75 4.29 4.07 2kl5A2 GLU 74 HB2 0.17 0.07 0.07 -0.04 2.09 2.36 2kl5A2 GLU 74 HB3 0.13 0.01 -0.29 -0.04 1.99 1.80 2kl5A2 GLU 74 HG2 0.11 0.03 -0.61 -0.04 2.34 1.83 2kl5A2 GLU 74 HG3 0.17 0.05 -0.13 -0.04 2.34 2.39 2kl5A2 THR 75 H 0.10 -0.22 -0.81 -0.55 8.28 6.80 2kl5A2 THR 75 HA -0.16 0.23 0.84 -0.75 4.39 4.55 2kl5A2 THR 75 HB 0.01 -0.06 -0.06 -0.04 4.32 4.17 2kl5A2 THR 75 HG23 0.09 0.04 -0.15 -0.04 1.22 1.17 2kl5A2 LYS 76 H 0.07 -0.06 -0.07 -0.55 8.42 7.81 2kl5A2 LYS 76 HA -0.05 0.18 0.54 -0.75 4.32 4.24 2kl5A2 LYS 76 HB2 0.11 0.06 0.09 -0.04 1.87 2.09 2kl5A2 LYS 76 HB3 0.05 -0.05 0.18 -0.04 1.79 1.93 2kl5A2 LYS 76 HG2 0.03 0.04 0.01 -0.04 1.46 1.50 2kl5A2 LYS 76 HG3 -0.03 -0.04 -0.08 -0.04 1.46 1.28 2kl5A2 LYS 76 HD2 -0.06 0.02 -0.05 -0.04 1.69 1.55 2kl5A2 LYS 76 HD3 0.00 0.02 -0.03 -0.04 1.68 1.64 2kl5A2 LYS 76 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.89 2kl5A2 LYS 76 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 2kl5A2 ILE 77 H -0.14 0.70 -0.06 -0.55 8.25 8.20 2kl5A2 ILE 77 HA -0.10 -0.06 0.37 -0.75 4.18 3.64 2kl5A2 ILE 77 HB -0.25 0.02 0.13 -0.04 1.89 1.74 2kl5A2 ILE 77 HG12 -0.26 -0.14 -0.10 -0.04 1.49 0.96 2kl5A2 ILE 77 HG13 -0.29 0.26 -0.09 -0.04 1.21 1.05 2kl5A2 ILE 77 HG23 -0.15 -0.07 -0.07 -0.04 0.93 0.59 2kl5A2 ILE 77 HD13 -0.50 0.05 -0.09 -0.04 0.88 0.29 2kl5A2 SER 78 H -0.06 0.23 0.24 -0.55 8.46 8.33 2kl5A2 SER 78 HA -0.07 0.10 0.33 -0.75 4.49 4.10 2kl5A2 SER 78 HB2 -0.04 0.09 0.13 -0.04 3.95 4.09 2kl5A2 SER 78 HB3 -0.03 -0.02 0.13 -0.04 3.93 3.97 2kl5A2 THR 79 H -0.04 0.12 -0.07 -0.55 8.28 7.75 2kl5A2 THR 79 HA -0.00 0.11 0.34 -0.75 4.39 4.09 2kl5A2 THR 79 HB 0.05 0.04 0.09 -0.04 4.32 4.45 2kl5A2 THR 79 HG23 0.04 -0.00 -0.08 -0.04 1.22 1.14 2kl5A2 LEU 80 H -0.25 0.05 -0.69 -0.55 8.37 6.94 2kl5A2 LEU 80 HA -0.84 0.12 0.54 -0.75 4.35 3.41 2kl5A2 LEU 80 HB2 -1.02 -0.01 -0.02 -0.04 1.64 0.55 2kl5A2 LEU 80 HB3 -0.38 0.17 0.10 -0.04 1.64 1.49 2kl5A2 LEU 80 HG -0.31 0.01 -0.37 -0.04 1.64 0.93 2kl5A2 LEU 80 HD13 -0.57 -0.01 -0.09 -0.04 0.93 0.22 2kl5A2 LEU 80 HD23 -0.20 0.00 -0.08 -0.04 0.89 0.57 2kl5A2 ASP 81 H -0.17 0.52 0.00 -0.55 8.40 8.21 2kl5A2 ASP 81 HA -0.15 0.01 0.29 -0.75 4.63 4.03 2kl5A2 ASP 81 HB2 -0.10 0.01 0.02 -0.04 2.71 2.60 2kl5A2 ASP 81 HB3 -0.07 0.08 0.11 -0.04 2.70 2.77 2kl5A2 GLU 82 H -0.05 0.55 -0.20 -0.55 8.60 8.35 2kl5A2 GLU 82 HA 0.04 0.06 0.42 -0.75 4.29 4.06 2kl5A2 GLU 82 HB2 0.04 0.10 0.04 -0.04 2.09 2.23 2kl5A2 GLU 82 HB3 0.05 0.01 -0.02 -0.04 1.99 2.00 2kl5A2 GLU 82 HG2 -0.02 0.22 0.02 -0.04 2.34 2.51 2kl5A2 GLU 82 HG3 0.00 -0.03 -0.04 -0.04 2.34 2.23 2kl5A2 TYR 83 H 0.07 0.26 -0.36 -0.55 8.29 7.71 2kl5A2 TYR 83 HA 0.07 0.03 0.35 -0.75 4.56 4.25 2kl5A2 TYR 83 HB2 0.05 0.07 0.16 -0.04 3.06 3.30 2kl5A2 TYR 83 HB3 -0.21 0.13 0.18 -0.04 2.98 3.04 2kl5A2 TYR 83 HD2 0.06 0.01 -0.10 -0.04 7.15 7.08 2kl5A2 TYR 83 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.75 2kl5A2 ILE 84 H -0.03 0.50 -0.38 -0.55 8.25 7.80 2kl5A2 ILE 84 HA -0.18 -0.06 0.42 -0.75 4.18 3.61 2kl5A2 ILE 84 HB -0.19 0.23 0.12 -0.04 1.89 2.00 2kl5A2 ILE 84 HG12 -0.26 0.31 -0.12 -0.04 1.49 1.38 2kl5A2 ILE 84 HG13 -0.61 -0.07 -0.12 -0.04 1.21 0.37 2kl5A2 ILE 84 HG23 -0.44 -0.02 -0.13 -0.04 0.93 0.30 2kl5A2 ILE 84 HD13 -0.64 -0.03 -0.13 -0.04 0.88 0.03 2kl5A2 TYR 85 H 0.06 0.44 -0.15 -0.55 8.29 8.09 2kl5A2 TYR 85 HA -0.05 0.19 0.30 -0.75 4.56 4.24 2kl5A2 TYR 85 HB2 -0.05 -0.06 0.09 -0.04 3.06 3.00 2kl5A2 TYR 85 HB3 -0.05 0.13 0.14 -0.04 2.98 3.17 2kl5A2 TYR 85 HD2 -0.02 0.02 -0.05 -0.04 7.15 7.05 2kl5A2 TYR 85 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.74 2kl5A2 GLU 86 H -0.05 0.27 -0.57 -0.55 8.60 7.71 2kl5A2 GLU 86 HA -0.32 0.01 0.28 -0.75 4.29 3.52 2kl5A2 GLU 86 HB2 -0.29 0.19 0.11 -0.04 2.09 2.06 2kl5A2 GLU 86 HB3 -0.40 -0.05 -0.02 -0.04 1.99 1.48 2kl5A2 GLU 86 HG2 0.00 0.31 0.00 -0.04 2.34 2.61 2kl5A2 GLU 86 HG3 -0.04 -0.09 -0.03 -0.04 2.34 2.15 2kl5A2 TYR 87 H -0.04 0.25 -0.21 -0.55 8.29 7.73 2kl5A2 TYR 87 HA -0.12 0.16 0.62 -0.75 4.56 4.47 2kl5A2 TYR 87 HB2 -0.17 -0.06 0.08 -0.04 3.06 2.87 2kl5A2 TYR 87 HB3 -0.05 -0.06 -0.22 -0.04 2.98 2.61 2kl5A2 TYR 87 HD2 -0.30 0.20 -0.03 -0.04 7.15 6.98 2kl5A2 TYR 87 HE2 -0.34 0.00 -0.01 -0.04 6.85 6.46 2kl5A2 CYS 88 H 0.00 0.47 0.06 -0.55 8.50 8.48 2kl5A2 CYS 88 HA 0.05 0.08 0.41 -0.75 4.58 4.36 2kl5A2 CYS 88 HB2 0.01 -0.19 -0.01 -0.04 2.97 2.74 2kl5A2 CYS 88 HB3 -0.07 0.14 0.05 -0.04 2.97 3.04 2kl5A2 ASN 89 H -0.00 0.43 0.16 -0.55 8.53 8.58 2kl5A2 ASN 89 HA -0.02 0.16 0.78 -0.75 4.76 4.93 2kl5A2 ASN 89 HB2 0.01 0.02 0.12 -0.04 2.88 2.99 2kl5A2 ASN 89 HB3 0.02 -0.08 0.02 -0.04 2.79 2.71 2kl5A2 ASN 89 HD21 -0.22 0.00 0.01 -0.04 7.03 6.77 2kl5A2 ASN 89 HD22 -0.08 -0.09 0.02 -0.04 7.74 7.55 2kl5A2 PHE 90 H 0.13 0.25 0.07 -0.55 8.34 8.24 2kl5A2 PHE 90 HA 0.09 -0.00 0.23 -0.75 4.62 4.19 2kl5A2 PHE 90 HB2 0.05 0.22 0.06 -0.04 3.15 3.44 2kl5A2 PHE 90 HB3 0.04 -0.00 -0.08 -0.04 3.06 2.98 2kl5A2 PHE 90 HD2 0.06 0.05 -0.06 -0.04 7.28 7.29 2kl5A2 PHE 90 HE2 0.05 0.00 -0.00 -0.04 7.38 7.38 2kl5A2 PHE 90 HZ 0.04 -0.00 0.01 -0.04 7.32 7.32 2kl5A2 GLY 91 H -0.83 0.10 0.06 -0.55 8.43 7.20 2kl5A2 GLY 91 HA2 -0.34 -0.00 0.39 -0.51 4.01 3.55 2kl5A2 GLY 91 HA3 -0.17 0.12 0.44 -0.51 4.01 3.89 2kl5A2 CYS 92 H 0.10 0.17 0.12 -0.55 8.50 8.35 2kl5A2 CYS 92 HA 0.18 0.22 0.57 -0.75 4.58 4.80 2kl5A2 CYS 92 HB2 0.22 -0.20 0.04 -0.04 2.97 3.00 2kl5A2 CYS 92 HB3 0.13 0.17 -0.33 -0.04 2.97 2.90 2kl5A2 ALA 93 H 0.40 0.05 0.08 -0.55 8.40 8.39 2kl5A2 ALA 93 HA 0.60 0.09 0.50 -0.75 4.34 4.78 2kl5A2 ALA 93 HB3 0.18 0.05 -0.02 -0.04 1.41 1.58 2kl5A2 TYR 94 H 0.35 0.25 0.26 -0.55 8.29 8.59 2kl5A2 TYR 94 HA 0.23 0.40 0.96 -0.75 4.56 5.40 2kl5A2 TYR 94 HB2 -0.01 0.12 -0.01 -0.04 3.06 3.11 2kl5A2 TYR 94 HB3 0.09 -0.12 -0.13 -0.04 2.98 2.78 2kl5A2 TYR 94 HD2 0.03 -0.02 -0.24 -0.04 7.15 6.88 2kl5A2 TYR 94 HE2 -0.45 0.03 -0.13 -0.04 6.85 6.26 2kl5A2 PHE 95 H -0.18 0.63 0.33 -0.55 8.34 8.56 2kl5A2 PHE 95 HA 0.07 0.22 0.99 -0.75 4.62 5.14 2kl5A2 PHE 95 HB2 0.15 0.06 0.04 -0.04 3.15 3.36 2kl5A2 PHE 95 HB3 0.23 -0.12 -0.16 -0.04 3.06 2.98 2kl5A2 PHE 95 HD2 0.26 0.02 -0.42 -0.04 7.28 7.10 2kl5A2 PHE 95 HE2 0.24 0.08 -0.15 -0.04 7.38 7.50 2kl5A2 PHE 95 HZ 0.16 0.06 -0.14 -0.04 7.32 7.35 2kl5A2 VAL 96 H 0.23 0.58 0.33 -0.55 8.24 8.83 2kl5A2 VAL 96 HA 0.15 0.35 1.10 -0.75 4.13 4.98 2kl5A2 VAL 96 HB 0.16 -0.10 0.16 -0.04 2.12 2.29 2kl5A2 VAL 96 HG13 0.10 0.02 -0.13 -0.04 0.97 0.93 2kl5A2 VAL 96 HG23 0.18 -0.01 -0.22 -0.04 0.95 0.86 2kl5A2 LEU 97 H 0.19 0.74 0.36 -0.55 8.37 9.11 2kl5A2 LEU 97 HA 0.10 0.25 1.11 -0.75 4.35 5.06 2kl5A2 LEU 97 HB2 0.02 0.02 0.10 -0.04 1.64 1.74 2kl5A2 LEU 97 HB3 0.04 0.02 -0.09 -0.04 1.64 1.57 2kl5A2 LEU 97 HG -0.16 0.02 -0.25 -0.04 1.64 1.21 2kl5A2 LEU 97 HD13 0.06 -0.01 -0.34 -0.04 0.93 0.61 2kl5A2 LEU 97 HD23 -0.68 -0.00 -0.17 -0.04 0.89 0.00 2kl5A2 LYS 98 H 0.18 0.60 0.41 -0.55 8.42 9.06 2kl5A2 LYS 98 HA 0.19 0.27 1.02 -0.75 4.32 5.05 2kl5A2 LYS 98 HB2 0.31 -0.00 0.04 -0.04 1.87 2.17 2kl5A2 LYS 98 HB3 0.14 -0.09 0.19 -0.04 1.79 1.99 2kl5A2 LYS 98 HG2 0.03 0.04 -0.33 -0.04 1.46 1.16 2kl5A2 LYS 98 HG3 0.10 0.09 0.04 -0.04 1.46 1.65 2kl5A2 LYS 98 HD2 0.21 0.02 -0.05 -0.04 1.69 1.82 2kl5A2 LYS 98 HD3 0.09 -0.08 -0.06 -0.04 1.68 1.59 2kl5A2 LYS 98 HE2 0.05 0.00 -0.07 -0.04 2.99 2.92 2kl5A2 LYS 98 HE3 0.14 0.05 -0.04 -0.04 2.99 3.10 2kl5A2 ARG 99 H -0.10 0.66 0.30 -0.55 8.46 8.77 2kl5A2 ARG 99 HA -0.29 0.02 0.52 -0.75 4.34 3.84 2kl5A2 ARG 99 HB2 0.04 0.03 0.18 -0.04 1.90 2.11 2kl5A2 ARG 99 HB3 -0.11 -0.01 0.22 -0.04 1.80 1.86 2kl5A2 ARG 99 HG2 -0.19 -0.07 -0.02 -0.04 1.67 1.35 2kl5A2 ARG 99 HG3 0.01 0.00 0.04 -0.04 1.67 1.69 2kl5A2 ARG 99 HD2 -0.14 -0.04 -0.18 -0.04 3.22 2.82 2kl5A2 ARG 99 HD3 -0.38 0.18 0.00 -0.04 3.22 2.98 2kl5A2 ILE 100 H -0.28 0.47 0.56 -0.55 8.25 8.45 2kl5A2 ILE 100 HA -0.08 0.00 0.60 -0.75 4.18 3.95 2kl5A2 ILE 100 HB -0.16 0.17 0.14 -0.04 1.89 1.99 2kl5A2 ILE 100 HG12 -0.08 0.03 -0.07 -0.04 1.49 1.33 2kl5A2 ILE 100 HG13 -0.08 -0.06 -0.19 -0.04 1.21 0.84 2kl5A2 ILE 100 HG23 -0.07 -0.09 -0.04 -0.04 0.93 0.70 2kl5A2 ILE 100 HD13 -0.03 -0.02 -0.08 -0.04 0.88 0.71 2kl5A2 ARG 101 H -0.06 0.08 0.16 -0.55 8.46 8.09 2kl5A2 ARG 101 HA -0.06 0.13 0.21 -0.75 4.34 3.86 2kl5A2 ARG 101 HB2 -0.03 -0.04 0.04 -0.04 1.90 1.84 2kl5A2 ARG 101 HB3 -0.03 0.02 0.16 -0.04 1.80 1.92 2kl5A2 ARG 101 HG2 -0.03 -0.05 0.12 -0.04 1.67 1.68 2kl5A2 ARG 101 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.67 2kl5A2 ARG 101 HD2 -0.02 -0.00 0.04 -0.04 3.22 3.19 2kl5A2 ARG 101 HD3 -0.05 0.11 -0.05 -0.04 3.22 3.20 2kl5A2 LYS 102 H -0.08 0.11 -0.76 -0.55 8.42 7.13 2kl5A2 LYS 102 HA -0.06 0.13 0.36 -0.75 4.32 3.99 2kl5A2 LYS 102 HB2 -0.02 -0.06 0.13 -0.04 1.87 1.88 2kl5A2 LYS 102 HB3 -0.02 0.24 -0.07 -0.04 1.79 1.90 2kl5A2 LYS 102 HG2 -0.02 -0.12 -0.42 -0.04 1.46 0.85 2kl5A2 LYS 102 HG3 -0.02 -0.05 -0.53 -0.04 1.46 0.82 2kl5A2 LYS 102 HD2 0.00 0.00 -0.26 -0.04 1.69 1.39 2kl5A2 LYS 102 HD3 0.01 -0.11 -0.43 -0.04 1.68 1.12 2kl5A2 LYS 102 HE2 0.04 0.05 -0.13 -0.04 2.99 2.91 2kl5A2 LYS 102 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2kl5A2 LEU 103 H -0.04 0.22 0.09 -0.55 8.37 8.10 2kl5A2 LEU 103 HA -0.07 0.09 0.83 -0.75 4.35 4.45 2kl5A2 LEU 103 HB2 -0.08 0.01 0.06 -0.04 1.64 1.58 2kl5A2 LEU 103 HB3 -0.11 0.03 -0.05 -0.04 1.64 1.46 2kl5A2 LEU 103 HG -0.16 -0.02 -0.10 -0.04 1.64 1.31 2kl5A2 LEU 103 HD13 -0.10 0.04 -0.45 -0.04 0.93 0.38 2kl5A2 LEU 103 HD23 -0.08 0.03 -0.05 -0.04 0.89 0.76 2kl5A2 GLU 104 H -0.04 0.11 0.04 -0.55 8.60 8.16 2kl5A2 GLU 104 HA 0.05 0.08 0.51 -0.75 4.29 4.18 2kl5A2 GLU 104 HB2 -0.06 -0.01 0.07 -0.04 2.09 2.05 2kl5A2 GLU 104 HB3 -0.07 -0.03 0.05 -0.04 1.99 1.90 2kl5A2 GLU 104 HG2 -0.12 0.02 0.01 -0.04 2.34 2.21 2kl5A2 GLU 104 HG3 -0.23 0.21 -0.07 -0.04 2.34 2.21 2kl5A2 HIS 105 H 0.15 0.11 0.18 -0.55 8.41 8.30 2kl5A2 HIS 105 HA 0.16 0.09 0.38 -0.75 4.63 4.51 2kl5A2 HIS 105 HB2 0.17 0.03 0.08 -0.04 3.26 3.50 2kl5A2 HIS 105 HB3 0.10 0.05 0.14 -0.04 3.20 3.45 2kl5A2 HIS 105 HD2 0.13 0.02 -0.19 -0.04 6.97 6.87 2kl5A2 HIS 105 HE1 0.02 0.03 0.01 -0.04 7.75 7.76 2kl5A2 HIS 106 H 0.08 0.19 0.12 -0.55 8.41 8.25 2kl5A2 HIS 106 HA -0.12 0.06 0.31 -0.75 4.63 4.13 2kl5A2 HIS 106 HB2 0.03 0.08 -0.56 -0.04 3.26 2.77 2kl5A2 HIS 106 HB3 -0.03 0.03 -0.07 -0.04 3.20 3.08 2kl5A2 HIS 106 HD2 0.00 0.01 -0.01 -0.04 6.97 6.92 2kl5A2 HIS 106 HE1 0.07 0.00 -0.02 -0.04 7.75 7.76 2kl5A2 HIS 107 H 0.11 0.33 -1.07 -0.55 8.41 7.23 2kl5A2 HIS 107 HA -0.01 0.05 0.26 -0.75 4.63 4.18 2kl5A2 HIS 107 HB2 -0.04 0.04 -0.04 -0.04 3.26 3.18 2kl5A2 HIS 107 HB3 0.03 -0.00 -0.08 -0.04 3.20 3.10 2kl5A2 HIS 107 HD2 -0.03 0.02 -0.01 -0.04 6.97 6.91 2kl5A2 HIS 107 HE1 0.02 0.01 -0.01 -0.04 7.75 7.72 2kl5A2 HIS 108 H 0.20 0.08 -0.30 -0.55 8.41 7.84 2kl5A2 HIS 108 HA -0.04 0.07 0.73 -0.75 4.63 4.64 2kl5A2 HIS 108 HB2 -0.10 0.04 -0.01 -0.04 3.26 3.15 2kl5A2 HIS 108 HB3 0.00 -0.05 -0.01 -0.04 3.20 3.10 2kl5A2 HIS 108 HD2 0.00 0.11 -0.03 -0.04 6.97 7.01 2kl5A2 HIS 108 HE1 0.02 0.00 -0.05 -0.04 7.75 7.68 2kl5A2 HIS 109 H -0.03 0.09 0.13 -0.55 8.41 8.06 2kl5A2 HIS 109 HA -0.31 0.12 0.33 -0.75 4.63 4.01 2kl5A2 HIS 109 HB2 -0.09 -0.01 0.09 -0.04 3.26 3.22 2kl5A2 HIS 109 HB3 -0.10 0.07 0.11 -0.04 3.20 3.23 2kl5A2 HIS 109 HD2 -0.02 0.03 0.06 -0.04 6.97 6.99 2kl5A2 HIS 109 HE1 0.02 0.00 -0.07 -0.04 7.75 7.65 2kl5A2 HIS 110 H -0.06 0.17 0.06 -0.55 8.41 8.03 2kl5A2 HIS 110 HA -0.05 0.24 0.66 -0.75 4.63 4.72 2kl5A2 HIS 110 HB2 -0.01 -0.00 0.09 -0.04 3.26 3.30 2kl5A2 HIS 110 HB3 -0.01 0.02 0.06 -0.04 3.20 3.23 2kl5A2 HIS 110 HD2 -0.06 0.03 -0.06 -0.04 6.97 6.83 2kl5A2 HIS 110 HE1 -0.21 -0.02 -0.01 -0.04 7.75 7.47