============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 3 0.840 18.086 -18.796 47.102 -99.200 -91.000 HIS 14 0.900 21.442 -21.521 50.255 -99.200 -91.000 PHE 21 1.000 24.285 -16.754 45.531 -99.200 -91.000 PHE 36 1.000 7.707 -16.880 31.897 -99.200 -91.000 HIS 51 0.900 35.119 -18.566 32.479 -99.200 -91.000 HIS 58 0.900 25.643 -19.231 41.070 -99.200 -91.000 PHE 66 1.000 5.459 -11.358 42.468 -99.200 -91.000 HIS 67 0.900 10.885 -18.069 36.460 -99.200 -91.000 TYR 68 0.840 11.058 -15.183 43.611 -99.200 -91.000 PHE 71 1.000 20.943 -14.071 36.613 -99.200 -91.000 PHE 80 1.000 30.326 4.433 29.730 -99.200 -91.000 PHE 88 1.000 45.234 7.074 29.769 -99.200 -91.000 TYR 89 0.840 41.071 0.099 32.503 -99.200 -91.000 HIS 96 0.900 43.802 -8.908 35.150 -99.200 -91.000 TYR 107 0.840 32.292 -21.594 29.754 -99.200 -91.000 HIS 109 0.900 32.652 -16.639 20.633 -99.200 -91.000 HIS 115 0.900 26.907 -10.530 25.208 -99.200 -91.000 PHE 139 1.000 25.265 -13.909 28.710 -99.200 -91.000 TRP 151 1.040 20.342 -11.663 8.312 -99.200 -91.000 TRP6 151 1.020 21.874 -9.916 8.613 -99.200 -91.000 HIS 152 0.900 23.378 -17.003 12.895 -99.200 -91.000 PHE 154 1.000 21.215 -4.313 11.855 -99.200 -91.000 TYR 160 0.840 30.842 -0.709 21.811 -99.200 -91.000 TYR 171 0.840 25.522 -12.141 12.477 -99.200 -91.000 TRP 178 1.040 34.182 -4.885 14.686 -99.200 -91.000 TRP6 178 1.020 35.725 -4.561 12.934 -99.200 -91.000 TYR 185 0.840 41.131 2.734 18.932 -99.200 -91.000 TYR 191 0.840 41.002 8.346 20.900 -99.200 -91.000 PHE 194 1.000 35.731 0.933 13.588 -99.200 -91.000 TRP 195 1.040 31.010 8.995 18.195 -99.200 -91.000 TRP6 195 1.020 31.414 11.286 17.774 -99.200 -91.000 HIS 200 0.900 21.771 5.748 8.185 -99.200 -91.000 TYR 203 0.840 24.770 1.713 11.389 -99.200 -91.000 TYR 211 0.840 41.556 0.131 13.014 -99.200 -91.000 TYR 213 0.840 46.305 1.742 15.970 -99.200 -91.000 TRP 218 1.040 46.100 5.412 19.482 -99.200 -91.000 TRP6 218 1.020 45.692 3.181 20.133 -99.200 -91.000 TRP 251 1.040 50.229 -5.751 24.872 -99.200 -91.000 TRP6 251 1.020 47.952 -5.438 25.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kl8A1 ASP 11 HA -0.01 0.02 0.12 -0.75 4.63 4.00 3kl8A1 ASP 11 HB2 -0.02 -0.02 -0.03 -0.04 2.71 2.59 3kl8A1 ASP 11 HB3 -0.02 0.01 0.08 -0.04 2.70 2.73 3kl8A1 ASN 12 H -0.05 0.15 0.10 -0.55 8.53 8.19 3kl8A1 ASN 12 HA -0.15 0.19 0.87 -0.75 4.76 4.92 3kl8A1 ASN 12 HB2 -0.49 0.03 0.10 -0.04 2.88 2.48 3kl8A1 ASN 12 HB3 -0.28 -0.27 0.10 -0.04 2.79 2.30 3kl8A1 ASN 12 HD21 -0.01 0.06 -0.01 -0.04 7.03 7.03 3kl8A1 ASN 12 HD22 0.02 -0.16 0.04 -0.04 7.74 7.61 3kl8A1 TYR 13 H 0.06 0.07 0.04 -0.55 8.29 7.90 3kl8A1 TYR 13 HA 0.10 0.24 0.37 -0.75 4.56 4.52 3kl8A1 TYR 13 HB2 0.05 0.03 -0.07 -0.04 3.06 3.02 3kl8A1 TYR 13 HB3 0.11 -0.00 -0.19 -0.04 2.98 2.86 3kl8A1 TYR 13 HD2 0.12 0.03 -0.19 -0.04 7.15 7.06 3kl8A1 TYR 13 HE2 0.10 0.04 -0.10 -0.04 6.85 6.85 3kl8A1 ASP 14 H 0.16 0.22 0.18 -0.55 8.40 8.42 3kl8A1 ASP 14 HA 0.08 0.14 0.88 -0.75 4.63 4.98 3kl8A1 ASP 14 HB2 0.03 0.07 -0.07 -0.04 2.71 2.70 3kl8A1 ASP 14 HB3 0.05 -0.01 0.15 -0.04 2.70 2.84 3kl8A1 VAL 15 HG13 0.05 0.10 0.00 -0.04 0.97 1.08 3kl8A1 VAL 15 HG23 0.11 -0.01 -0.00 -0.04 0.95 1.01 3kl8A1 VAL 15 H 0.08 0.13 0.10 -0.55 8.24 8.00 3kl8A1 VAL 15 HA 0.09 0.13 0.41 -0.75 4.13 4.01 3kl8A1 VAL 15 HB 0.06 -0.04 0.05 -0.04 2.12 2.15 3kl8A1 LYS 16 H 0.06 0.40 -0.02 -0.55 8.42 8.31 3kl8A1 LYS 16 HA 0.03 0.17 0.73 -0.75 4.32 4.50 3kl8A1 LYS 16 HB2 0.04 -0.02 0.05 -0.04 1.87 1.90 3kl8A1 LYS 16 HB3 0.03 -0.09 0.17 -0.04 1.79 1.86 3kl8A1 LYS 16 HG2 0.05 0.06 -0.34 -0.04 1.46 1.18 3kl8A1 LYS 16 HG3 0.04 -0.05 -0.10 -0.04 1.46 1.30 3kl8A1 LYS 16 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.58 3kl8A1 LYS 16 HD3 0.03 0.18 -0.15 -0.04 1.68 1.71 3kl8A1 LYS 16 HE2 0.04 0.06 -0.15 -0.04 2.99 2.90 3kl8A1 LYS 16 HE3 0.02 -0.04 -0.10 -0.04 2.99 2.83 3kl8A1 GLU 17 H 0.02 0.04 0.11 -0.55 8.60 8.23 3kl8A1 GLU 17 HA 0.01 0.12 0.40 -0.75 4.29 4.06 3kl8A1 GLU 17 HB2 0.01 -0.02 0.20 -0.04 2.09 2.24 3kl8A1 GLU 17 HB3 0.01 -0.01 0.14 -0.04 1.99 2.10 3kl8A1 GLU 17 HG2 0.02 0.01 -0.27 -0.04 2.34 2.06 3kl8A1 GLU 17 HG3 0.01 0.06 0.02 -0.04 2.34 2.40 3kl8A1 GLU 18 H 0.01 0.16 0.13 -0.55 8.60 8.35 3kl8A1 GLU 18 HA 0.01 0.14 1.20 -0.75 4.29 4.89 3kl8A1 GLU 18 HB2 -0.01 0.38 -0.38 -0.04 2.09 2.04 3kl8A1 GLU 18 HB3 -0.00 0.02 -0.10 -0.04 1.99 1.87 3kl8A1 GLU 18 HG2 0.00 -0.10 0.07 -0.04 2.34 2.27 3kl8A1 GLU 18 HG3 -0.00 -0.02 0.09 -0.04 2.34 2.36 3kl8A1 VAL 27 HG13 0.02 0.02 -0.32 -0.04 0.97 0.64 3kl8A1 VAL 27 HG23 -0.02 -0.04 0.06 -0.04 0.95 0.92 3kl8A1 VAL 27 HA -0.02 0.01 0.39 -0.75 4.13 3.76 3kl8A1 VAL 27 HB -0.01 -0.03 -0.08 -0.04 2.12 1.95 3kl8A1 ARG 28 H 0.02 0.34 0.16 -0.55 8.46 8.43 3kl8A1 ARG 28 HA 0.02 -0.14 0.64 -0.75 4.34 4.11 3kl8A1 ARG 28 HB2 0.02 0.34 0.13 -0.04 1.90 2.35 3kl8A1 ARG 28 HB3 0.00 -0.07 0.29 -0.04 1.80 1.98 3kl8A1 ARG 28 HG2 -0.03 -0.03 -0.40 -0.04 1.67 1.17 3kl8A1 ARG 28 HG3 0.01 0.01 -0.01 -0.04 1.67 1.64 3kl8A1 ARG 28 HD2 -0.04 -0.08 -0.07 -0.04 3.22 2.99 3kl8A1 ARG 28 HD3 0.01 0.02 -0.05 -0.04 3.22 3.16 3kl8A1 ARG 29 H 0.04 0.26 0.16 -0.55 8.46 8.36 3kl8A1 ARG 29 HA 0.09 0.18 0.52 -0.75 4.34 4.38 3kl8A1 ARG 29 HB2 0.05 -0.03 0.13 -0.04 1.90 2.00 3kl8A1 ARG 29 HB3 0.04 -0.09 0.08 -0.04 1.80 1.80 3kl8A1 ARG 29 HG2 0.06 -0.05 0.17 -0.04 1.67 1.81 3kl8A1 ARG 29 HG3 0.08 0.36 0.30 -0.04 1.67 2.37 3kl8A1 ARG 29 HD2 0.03 -0.01 0.05 -0.04 3.22 3.25 3kl8A1 ARG 29 HD3 0.04 -0.00 0.02 -0.04 3.22 3.24 3kl8A1 CYS 30 H 0.10 0.37 0.33 -0.55 8.50 8.74 3kl8A1 CYS 30 HA 0.10 0.30 0.45 -0.75 4.58 4.68 3kl8A1 CYS 30 HB2 0.20 -0.14 -0.17 -0.04 2.97 2.82 3kl8A1 CYS 30 HB3 0.13 0.25 -0.04 -0.04 2.97 3.27 3kl8A1 VAL 31 HG13 -0.02 0.09 -0.40 -0.04 0.97 0.60 3kl8A1 VAL 31 HG23 0.01 -0.02 -0.27 -0.04 0.95 0.63 3kl8A1 VAL 31 H 0.15 0.24 0.18 -0.55 8.24 8.27 3kl8A1 VAL 31 HA 0.06 0.22 0.79 -0.75 4.13 4.44 3kl8A1 VAL 31 HB 0.03 0.01 -0.03 -0.04 2.12 2.09 3kl8A1 HIS 32 H 0.12 0.35 -0.03 -0.55 8.41 8.30 3kl8A1 HIS 32 HA -0.18 0.04 0.25 -0.75 4.63 3.98 3kl8A1 HIS 32 HB2 0.11 0.17 0.06 -0.04 3.26 3.56 3kl8A1 HIS 32 HB3 -0.06 -0.25 0.01 -0.04 3.20 2.86 3kl8A1 HIS 32 HD2 -0.76 0.04 -0.04 -0.04 6.97 6.16 3kl8A1 HIS 32 HE1 -0.06 0.10 0.03 -0.04 7.75 7.78 3kl8A1 LYS 33 H -0.45 0.09 0.14 -0.55 8.42 7.64 3kl8A1 LYS 33 HA -0.15 0.15 0.54 -0.75 4.32 4.11 3kl8A1 LYS 33 HB2 -0.17 0.48 0.30 -0.04 1.87 2.45 3kl8A1 LYS 33 HB3 -0.29 -0.18 0.21 -0.04 1.79 1.49 3kl8A1 LYS 33 HG2 -0.10 0.03 0.04 -0.04 1.46 1.39 3kl8A1 LYS 33 HG3 -0.14 -0.05 -0.11 -0.04 1.46 1.13 3kl8A1 LYS 33 HD2 -0.09 0.01 0.13 -0.04 1.69 1.70 3kl8A1 LYS 33 HD3 -0.07 0.04 0.02 -0.04 1.68 1.63 3kl8A1 LYS 33 HE2 -0.05 -0.01 -0.00 -0.04 2.99 2.89 3kl8A1 LYS 33 HE3 -0.07 -0.02 0.00 -0.04 2.99 2.87 3kl8A1 THR 34 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.06 3kl8A1 THR 34 H -0.96 -0.01 0.02 -0.55 8.28 6.77 3kl8A1 THR 34 HA -0.19 0.15 0.45 -0.75 4.39 4.05 3kl8A1 THR 34 HB -0.30 -0.16 0.15 -0.04 4.32 3.98 3kl8A1 THR 35 HG23 0.09 0.01 -0.02 -0.04 1.22 1.25 3kl8A1 THR 35 H 0.00 -0.01 -0.04 -0.55 8.28 7.69 3kl8A1 THR 35 HA -0.01 0.20 0.40 -0.75 4.39 4.23 3kl8A1 THR 35 HB 0.04 0.06 0.06 -0.04 4.32 4.44 3kl8A1 GLY 36 H -0.05 0.01 -0.57 -0.55 8.43 7.27 3kl8A1 GLY 36 HA2 -0.04 0.38 0.17 -0.51 4.01 4.01 3kl8A1 GLY 36 HA3 -0.05 0.06 0.14 -0.51 4.01 3.66 3kl8A1 LEU 37 H -0.06 -0.07 -0.36 -0.55 8.37 7.33 3kl8A1 LEU 37 HA -0.17 0.12 0.65 -0.75 4.35 4.19 3kl8A1 LEU 37 HB2 -0.45 -0.11 0.05 -0.04 1.64 1.09 3kl8A1 LEU 37 HB3 -0.43 0.11 -0.01 -0.04 1.64 1.26 3kl8A1 LEU 37 HG -0.07 0.12 -0.16 -0.04 1.64 1.49 3kl8A1 LEU 37 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 3kl8A1 LEU 37 HD23 -0.07 0.01 -0.00 -0.04 0.89 0.78 3kl8A1 GLU 38 H -0.17 0.12 0.21 -0.55 8.60 8.22 3kl8A1 GLU 38 HA -0.09 0.12 0.53 -0.75 4.29 4.09 3kl8A1 GLU 38 HB2 -0.06 -0.04 0.16 -0.04 2.09 2.11 3kl8A1 GLU 38 HB3 -0.01 0.03 0.07 -0.04 1.99 2.04 3kl8A1 GLU 38 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 3kl8A1 GLU 38 HG3 -0.05 0.04 0.10 -0.04 2.34 2.39 3kl8A1 PHE 39 H 0.10 0.67 0.42 -0.55 8.34 8.98 3kl8A1 PHE 39 HA 0.08 0.12 0.62 -0.75 4.62 4.70 3kl8A1 PHE 39 HB2 0.08 -0.09 -0.16 -0.04 3.15 2.94 3kl8A1 PHE 39 HB3 0.06 0.01 0.01 -0.04 3.06 3.10 3kl8A1 PHE 39 HD2 0.15 -0.08 0.00 -0.04 7.28 7.32 3kl8A1 PHE 39 HE2 -0.01 -0.08 -0.07 -0.04 7.38 7.18 3kl8A1 PHE 39 HZ -0.22 -0.04 -0.08 -0.04 7.32 6.94 3kl8A1 ALA 40 H 0.27 0.68 0.14 -0.55 8.40 8.94 3kl8A1 ALA 40 HA 0.12 0.12 0.75 -0.75 4.34 4.58 3kl8A1 ALA 40 HB3 0.12 0.01 -0.05 -0.04 1.41 1.46 3kl8A1 ALA 41 H 0.09 0.77 0.16 -0.55 8.40 8.87 3kl8A1 ALA 41 HA 0.07 0.33 1.11 -0.75 4.34 5.09 3kl8A1 ALA 41 HB3 0.06 0.00 -0.08 -0.04 1.41 1.35 3kl8A1 LYS 42 H 0.19 0.54 0.31 -0.55 8.42 8.91 3kl8A1 LYS 42 HA 0.02 0.07 0.74 -0.75 4.32 4.40 3kl8A1 LYS 42 HB2 0.08 0.01 0.12 -0.04 1.87 2.04 3kl8A1 LYS 42 HB3 0.24 -0.01 0.21 -0.04 1.79 2.18 3kl8A1 LYS 42 HG2 0.06 -0.05 -0.27 -0.04 1.46 1.16 3kl8A1 LYS 42 HG3 0.01 0.06 0.01 -0.04 1.46 1.50 3kl8A1 LYS 42 HD2 0.09 -0.00 -0.01 -0.04 1.69 1.72 3kl8A1 LYS 42 HD3 0.03 -0.04 -0.06 -0.04 1.68 1.58 3kl8A1 LYS 42 HE2 -0.02 0.04 -0.00 -0.04 2.99 2.96 3kl8A1 LYS 42 HE3 -0.05 0.02 0.01 -0.04 2.99 2.93 3kl8A1 ILE 43 HG12 -0.23 -0.01 -0.54 -0.04 1.49 0.67 3kl8A1 ILE 43 HG13 -0.11 0.14 -0.05 -0.04 1.21 1.15 3kl8A1 ILE 43 HG23 -0.73 -0.00 -0.07 -0.04 0.93 0.08 3kl8A1 ILE 43 H -0.06 0.26 0.20 -0.55 8.25 8.10 3kl8A1 ILE 43 HA -0.26 0.43 1.17 -0.75 4.18 4.78 3kl8A1 ILE 43 HB -0.25 -0.01 0.18 -0.04 1.89 1.76 3kl8A1 ILE 43 HD13 -0.16 -0.02 -0.07 -0.04 0.88 0.60 3kl8A1 ILE 44 HG12 0.03 0.02 -0.03 -0.04 1.49 1.47 3kl8A1 ILE 44 HG13 0.04 -0.03 -0.21 -0.04 1.21 0.97 3kl8A1 ILE 44 HG23 0.15 0.07 0.12 -0.04 0.93 1.23 3kl8A1 ILE 44 H 0.02 0.47 0.27 -0.55 8.25 8.46 3kl8A1 ILE 44 HA 0.04 0.19 0.84 -0.75 4.18 4.49 3kl8A1 ILE 44 HB 0.16 -0.01 0.07 -0.04 1.89 2.07 3kl8A1 ILE 44 HD13 -0.00 0.00 -0.05 -0.04 0.88 0.79 3kl8A1 ASN 45 H 0.14 0.04 0.29 -0.55 8.53 8.45 3kl8A1 ASN 45 HA 0.34 0.22 1.08 -0.75 4.76 5.65 3kl8A1 ASN 45 HB2 0.19 -0.04 -0.13 -0.04 2.88 2.86 3kl8A1 ASN 45 HB3 0.12 0.00 0.01 -0.04 2.79 2.88 3kl8A1 ASN 45 HD21 0.13 0.02 0.07 -0.04 7.03 7.21 3kl8A1 ASN 45 HD22 0.59 0.04 0.01 -0.04 7.74 8.34 3kl8A1 THR 46 HG23 -0.08 -0.03 -0.16 -0.04 1.22 0.91 3kl8A1 THR 46 H 0.06 0.08 0.21 -0.55 8.28 8.08 3kl8A1 THR 46 HA -0.01 0.12 0.65 -0.75 4.39 4.39 3kl8A1 THR 46 HB -0.09 -0.14 0.23 -0.04 4.32 4.27 3kl8A1 LYS 47 H -0.01 0.08 0.09 -0.55 8.42 8.03 3kl8A1 LYS 47 HA -0.05 0.12 0.30 -0.75 4.32 3.94 3kl8A1 LYS 47 HB2 -0.01 -0.03 -0.08 -0.04 1.87 1.72 3kl8A1 LYS 47 HB3 -0.04 -0.02 0.13 -0.04 1.79 1.82 3kl8A1 LYS 47 HG2 -0.04 0.04 0.02 -0.04 1.46 1.45 3kl8A1 LYS 47 HG3 -0.02 0.03 0.12 -0.04 1.46 1.55 3kl8A1 LYS 47 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.64 3kl8A1 LYS 47 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.62 3kl8A1 LYS 47 HE2 -0.02 0.01 0.01 -0.04 2.99 2.96 3kl8A1 LYS 47 HE3 -0.02 0.03 0.02 -0.04 2.99 2.98 3kl8A1 LYS 48 H 0.02 0.12 -0.33 -0.55 8.42 7.68 3kl8A1 LYS 48 HA 0.04 -0.09 0.51 -0.75 4.32 4.02 3kl8A1 LYS 48 HB2 0.05 0.03 -0.02 -0.04 1.87 1.89 3kl8A1 LYS 48 HB3 0.04 0.04 -0.05 -0.04 1.79 1.78 3kl8A1 LYS 48 HG2 0.02 -0.07 -0.06 -0.04 1.46 1.31 3kl8A1 LYS 48 HG3 0.03 0.05 -0.02 -0.04 1.46 1.47 3kl8A1 LYS 48 HD2 0.03 0.04 -0.01 -0.04 1.69 1.71 3kl8A1 LYS 48 HD3 0.03 -0.04 0.01 -0.04 1.68 1.64 3kl8A1 LYS 48 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 3kl8A1 LYS 48 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 3kl8A1 LEU 49 H 0.11 0.11 0.04 -0.55 8.37 8.09 3kl8A1 LEU 49 HA 0.05 -0.07 0.37 -0.75 4.35 3.96 3kl8A1 LEU 49 HB2 0.06 -0.04 0.04 -0.04 1.64 1.66 3kl8A1 LEU 49 HB3 0.07 0.01 0.07 -0.04 1.64 1.76 3kl8A1 LEU 49 HG 0.16 0.06 -0.51 -0.04 1.64 1.30 3kl8A1 LEU 49 HD13 0.05 0.01 -0.42 -0.04 0.93 0.52 3kl8A1 LEU 49 HD23 0.27 0.04 0.03 -0.04 0.89 1.18 3kl8A1 SER 50 H 0.04 0.03 0.19 -0.55 8.46 8.17 3kl8A1 SER 50 HA 0.02 0.24 0.49 -0.75 4.49 4.49 3kl8A1 SER 50 HB2 0.04 -0.12 0.17 -0.04 3.95 3.99 3kl8A1 SER 50 HB3 0.02 0.01 0.12 -0.04 3.93 4.04 3kl8A1 ALA 51 H -0.01 0.26 0.31 -0.55 8.40 8.42 3kl8A1 ALA 51 HA -0.01 0.12 0.50 -0.75 4.34 4.19 3kl8A1 ALA 51 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 3kl8A1 ARG 52 H 0.04 0.13 -0.05 -0.55 8.46 8.03 3kl8A1 ARG 52 HA 0.08 0.06 0.51 -0.75 4.34 4.24 3kl8A1 ARG 52 HB2 0.04 0.03 0.07 -0.04 1.90 1.99 3kl8A1 ARG 52 HB3 0.03 0.02 0.05 -0.04 1.80 1.86 3kl8A1 ARG 52 HG2 0.03 0.03 -0.02 -0.04 1.67 1.67 3kl8A1 ARG 52 HG3 0.03 0.02 0.06 -0.04 1.67 1.74 3kl8A1 ARG 52 HD2 0.02 -0.00 0.01 -0.04 3.22 3.21 3kl8A1 ARG 52 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 3kl8A1 ASP 53 H 0.06 0.14 -0.17 -0.55 8.40 7.88 3kl8A1 ASP 53 HA 0.03 0.08 0.62 -0.75 4.63 4.61 3kl8A1 ASP 53 HB2 0.07 0.24 0.01 -0.04 2.71 2.99 3kl8A1 ASP 53 HB3 0.04 -0.02 0.01 -0.04 2.70 2.70 3kl8A1 PHE 54 H 0.19 0.70 -0.20 -0.55 8.34 8.49 3kl8A1 PHE 54 HA -0.03 0.01 0.47 -0.75 4.62 4.31 3kl8A1 PHE 54 HB2 -0.02 0.11 -0.03 -0.04 3.15 3.17 3kl8A1 PHE 54 HB3 -0.02 0.44 0.26 -0.04 3.06 3.69 3kl8A1 PHE 54 HD2 -0.04 0.02 -0.13 -0.04 7.28 7.09 3kl8A1 PHE 54 HE2 -0.11 -0.01 -0.11 -0.04 7.38 7.11 3kl8A1 PHE 54 HZ -0.23 0.01 -0.11 -0.04 7.32 6.95 3kl8A1 GLN 55 H 0.13 0.15 -0.13 -0.55 8.47 8.08 3kl8A1 GLN 55 HA 0.02 0.03 0.45 -0.75 4.36 4.10 3kl8A1 GLN 55 HB2 0.10 0.00 0.11 -0.04 2.15 2.32 3kl8A1 GLN 55 HB3 0.05 0.11 0.12 -0.04 2.02 2.25 3kl8A1 GLN 55 HG2 0.02 -0.00 0.17 -0.04 2.40 2.54 3kl8A1 GLN 55 HG3 0.05 -0.01 0.10 -0.04 2.39 2.49 3kl8A1 GLN 55 HE21 0.02 0.00 0.01 -0.04 6.97 6.97 3kl8A1 GLN 55 HE22 0.03 0.01 0.02 -0.04 7.69 7.71 3kl8A1 LYS 56 H -0.02 0.30 -0.72 -0.55 8.42 7.43 3kl8A1 LYS 56 HA -0.03 0.12 0.78 -0.75 4.32 4.43 3kl8A1 LYS 56 HB2 -0.02 0.21 0.13 -0.04 1.87 2.15 3kl8A1 LYS 56 HB3 -0.02 -0.01 0.09 -0.04 1.79 1.80 3kl8A1 LYS 56 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.46 3kl8A1 LYS 56 HG3 0.01 0.23 0.10 -0.04 1.46 1.76 3kl8A1 LYS 56 HD2 0.01 -0.04 0.10 -0.04 1.69 1.72 3kl8A1 LYS 56 HD3 0.00 0.01 0.05 -0.04 1.68 1.69 3kl8A1 LYS 56 HE2 0.01 0.01 0.00 -0.04 2.99 2.98 3kl8A1 LYS 56 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.89 3kl8A1 LEU 57 H -0.16 0.32 -0.19 -0.55 8.37 7.79 3kl8A1 LEU 57 HA -0.11 0.07 0.62 -0.75 4.35 4.18 3kl8A1 LEU 57 HB2 -0.49 0.11 0.03 -0.04 1.64 1.26 3kl8A1 LEU 57 HB3 -0.19 -0.05 0.05 -0.04 1.64 1.41 3kl8A1 LEU 57 HG -0.14 0.19 0.18 -0.04 1.64 1.83 3kl8A1 LEU 57 HD13 -0.11 -0.02 -0.02 -0.04 0.93 0.75 3kl8A1 LEU 57 HD23 -0.05 -0.02 -0.12 -0.04 0.89 0.65 3kl8A1 GLU 58 H -0.27 0.39 -0.03 -0.55 8.60 8.14 3kl8A1 GLU 58 HA -0.19 0.05 0.45 -0.75 4.29 3.85 3kl8A1 GLU 58 HB2 -0.10 0.01 0.09 -0.04 2.09 2.05 3kl8A1 GLU 58 HB3 -0.07 0.14 0.10 -0.04 1.99 2.12 3kl8A1 GLU 58 HG2 -0.00 0.00 -0.01 -0.04 2.34 2.29 3kl8A1 GLU 58 HG3 -0.03 0.03 -0.28 -0.04 2.34 2.02 3kl8A1 ARG 59 H -0.06 0.28 -0.27 -0.55 8.46 7.86 3kl8A1 ARG 59 HA -0.03 0.01 0.25 -0.75 4.34 3.81 3kl8A1 ARG 59 HB2 -0.02 0.03 0.13 -0.04 1.90 1.99 3kl8A1 ARG 59 HB3 -0.03 0.12 0.10 -0.04 1.80 1.94 3kl8A1 ARG 59 HG2 -0.02 -0.00 -0.09 -0.04 1.67 1.52 3kl8A1 ARG 59 HG3 -0.01 -0.05 0.03 -0.04 1.67 1.60 3kl8A1 ARG 59 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 3kl8A1 ARG 59 HD3 -0.01 -0.04 0.04 -0.04 3.22 3.17 3kl8A1 GLU 60 H -0.06 0.36 -0.26 -0.55 8.60 8.10 3kl8A1 GLU 60 HA -0.02 0.07 0.19 -0.75 4.29 3.77 3kl8A1 GLU 60 HB2 -0.02 0.12 0.11 -0.04 2.09 2.25 3kl8A1 GLU 60 HB3 -0.05 -0.04 0.16 -0.04 1.99 2.02 3kl8A1 GLU 60 HG2 0.01 -0.00 -0.39 -0.04 2.34 1.92 3kl8A1 GLU 60 HG3 0.03 0.01 -0.13 -0.04 2.34 2.21 3kl8A1 ALA 61 H -0.07 0.72 -0.25 -0.55 8.40 8.24 3kl8A1 ALA 61 HA -0.02 -0.05 0.39 -0.75 4.34 3.91 3kl8A1 ALA 61 HB3 -0.05 -0.00 0.06 -0.04 1.41 1.37 3kl8A1 ARG 62 H -0.05 0.57 -0.06 -0.55 8.46 8.37 3kl8A1 ARG 62 HA -0.04 -0.02 0.38 -0.75 4.34 3.91 3kl8A1 ARG 62 HB2 -0.03 -0.07 0.06 -0.04 1.90 1.81 3kl8A1 ARG 62 HB3 -0.04 0.23 0.14 -0.04 1.80 2.08 3kl8A1 ARG 62 HG2 -0.04 0.05 -0.43 -0.04 1.67 1.21 3kl8A1 ARG 62 HG3 -0.03 -0.04 -0.11 -0.04 1.67 1.45 3kl8A1 ARG 62 HD2 -0.02 -0.01 -0.07 -0.04 3.22 3.08 3kl8A1 ARG 62 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.07 3kl8A1 ILE 63 HG12 -0.04 -0.07 -0.08 -0.04 1.49 1.26 3kl8A1 ILE 63 HG13 -0.04 0.28 -0.03 -0.04 1.21 1.38 3kl8A1 ILE 63 HG23 -0.11 -0.02 -0.19 -0.04 0.93 0.58 3kl8A1 ILE 63 H -0.06 0.41 -0.42 -0.55 8.25 7.63 3kl8A1 ILE 63 HA -0.07 0.03 0.30 -0.75 4.18 3.69 3kl8A1 ILE 63 HB -0.11 0.18 0.14 -0.04 1.89 2.05 3kl8A1 ILE 63 HD13 -0.00 -0.02 -0.19 -0.04 0.88 0.62 3kl8A1 CYS 64 H -0.16 0.36 0.01 -0.55 8.50 8.15 3kl8A1 CYS 64 HA -0.37 0.02 0.36 -0.75 4.58 3.83 3kl8A1 CYS 64 HB2 -0.06 0.06 0.00 -0.04 2.97 2.93 3kl8A1 CYS 64 HB3 -0.09 0.01 0.13 -0.04 2.97 2.97 3kl8A1 ARG 65 H -0.09 0.33 -0.75 -0.55 8.46 7.40 3kl8A1 ARG 65 HA -0.09 0.12 0.53 -0.75 4.34 4.14 3kl8A1 ARG 65 HB2 -0.08 -0.01 -0.01 -0.04 1.90 1.76 3kl8A1 ARG 65 HB3 -0.05 0.20 0.05 -0.04 1.80 1.96 3kl8A1 ARG 65 HG2 -0.04 -0.01 0.02 -0.04 1.67 1.60 3kl8A1 ARG 65 HG3 -0.06 0.00 -0.01 -0.04 1.67 1.55 3kl8A1 ARG 65 HD2 -0.04 -0.07 -0.06 -0.04 3.22 3.00 3kl8A1 ARG 65 HD3 -0.03 0.02 -0.04 -0.04 3.22 3.12 3kl8A1 LYS 66 H -0.07 0.57 -0.09 -0.55 8.42 8.28 3kl8A1 LYS 66 HA -0.01 0.06 0.72 -0.75 4.32 4.34 3kl8A1 LYS 66 HB2 -0.05 0.12 0.11 -0.04 1.87 2.01 3kl8A1 LYS 66 HB3 -0.03 -0.06 0.11 -0.04 1.79 1.77 3kl8A1 LYS 66 HG2 -0.02 -0.07 0.00 -0.04 1.46 1.33 3kl8A1 LYS 66 HG3 -0.04 0.22 0.06 -0.04 1.46 1.65 3kl8A1 LYS 66 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 3kl8A1 LYS 66 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.62 3kl8A1 LYS 66 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.85 3kl8A1 LYS 66 HE3 -0.03 -0.02 -0.14 -0.04 2.99 2.76 3kl8A1 LEU 67 H -0.05 0.20 -0.48 -0.55 8.37 7.50 3kl8A1 LEU 67 HA 0.30 0.13 0.64 -0.75 4.35 4.67 3kl8A1 LEU 67 HB2 -0.11 0.02 0.14 -0.04 1.64 1.64 3kl8A1 LEU 67 HB3 0.14 -0.08 -0.06 -0.04 1.64 1.60 3kl8A1 LEU 67 HG -0.06 0.09 -0.18 -0.04 1.64 1.46 3kl8A1 LEU 67 HD13 -0.23 -0.04 -0.19 -0.04 0.93 0.42 3kl8A1 LEU 67 HD23 0.07 0.01 -0.16 -0.04 0.89 0.77 3kl8A1 GLN 68 H 0.25 0.30 0.01 -0.55 8.47 8.48 3kl8A1 GLN 68 HA -0.00 0.16 0.93 -0.75 4.36 4.69 3kl8A1 GLN 68 HB2 0.07 -0.02 0.17 -0.04 2.15 2.33 3kl8A1 GLN 68 HB3 0.02 -0.05 0.05 -0.04 2.02 2.00 3kl8A1 GLN 68 HG2 0.04 0.03 -0.42 -0.04 2.40 2.01 3kl8A1 GLN 68 HG3 0.03 -0.03 -0.05 -0.04 2.39 2.30 3kl8A1 GLN 68 HE21 -0.11 0.40 0.13 -0.04 6.97 7.35 3kl8A1 GLN 68 HE22 -0.04 0.07 -0.11 -0.04 7.69 7.56 3kl8A1 HIS 69 H -0.02 0.36 0.04 -0.55 8.41 8.26 3kl8A1 HIS 69 HA -0.28 0.21 0.82 -0.75 4.63 4.63 3kl8A1 HIS 69 HB2 -1.39 0.10 -0.25 -0.04 3.26 1.68 3kl8A1 HIS 69 HB3 -0.36 -0.04 -0.11 -0.04 3.20 2.65 3kl8A1 HIS 69 HD2 -0.52 0.06 0.03 -0.04 6.97 6.49 3kl8A1 HIS 69 HE1 -0.05 0.02 -0.10 -0.04 7.75 7.57 3kl8A1 PRO 70 HA -0.09 0.07 0.21 -0.51 4.44 4.13 3kl8A1 PRO 70 HB2 -0.23 0.03 0.04 -0.04 2.28 2.07 3kl8A1 PRO 70 HB3 -0.13 0.02 0.08 -0.04 2.02 1.95 3kl8A1 PRO 70 HG2 -0.37 0.05 0.08 -0.04 2.03 1.76 3kl8A1 PRO 70 HG3 -0.23 0.05 0.09 -0.04 2.03 1.90 3kl8A1 PRO 70 HD2 -2.07 0.11 0.17 -0.04 3.68 1.85 3kl8A1 PRO 70 HD3 -0.52 0.21 0.23 -0.04 3.65 3.53 3kl8A1 ASN 71 H 0.26 0.08 -0.30 -0.55 8.53 8.03 3kl8A1 ASN 71 HA 0.05 0.23 0.80 -0.75 4.76 5.09 3kl8A1 ASN 71 HB2 0.17 -0.06 0.05 -0.04 2.88 2.99 3kl8A1 ASN 71 HB3 0.06 0.21 0.26 -0.04 2.79 3.27 3kl8A1 ASN 71 HD21 0.01 -0.04 0.04 -0.04 7.03 7.00 3kl8A1 ASN 71 HD22 0.01 0.06 0.11 -0.04 7.74 7.88 3kl8A1 ILE 72 HG12 0.17 0.01 -0.10 -0.04 1.49 1.53 3kl8A1 ILE 72 HG13 0.10 -0.13 -0.34 -0.04 1.21 0.79 3kl8A1 ILE 72 HG23 0.18 0.02 -0.24 -0.04 0.93 0.85 3kl8A1 ILE 72 H 0.09 0.77 -0.30 -0.55 8.25 8.26 3kl8A1 ILE 72 HA 0.13 -0.04 1.06 -0.75 4.18 4.58 3kl8A1 ILE 72 HB 0.09 -0.01 0.07 -0.04 1.89 1.99 3kl8A1 ILE 72 HD13 0.20 0.02 -0.14 -0.04 0.88 0.91 3kl8A1 VAL 73 HG13 0.05 -0.00 -0.09 -0.04 0.97 0.88 3kl8A1 VAL 73 HG23 0.04 -0.02 -0.18 -0.04 0.95 0.75 3kl8A1 VAL 73 H 0.12 0.39 0.10 -0.55 8.24 8.30 3kl8A1 VAL 73 HA 0.07 -0.03 0.34 -0.75 4.13 3.76 3kl8A1 VAL 73 HB 0.10 0.03 0.20 -0.04 2.12 2.41 3kl8A1 ARG 74 H 0.00 0.08 0.40 -0.55 8.46 8.39 3kl8A1 ARG 74 HA -0.07 0.18 0.31 -0.75 4.34 4.00 3kl8A1 ARG 74 HB2 -0.52 -0.13 0.01 -0.04 1.90 1.22 3kl8A1 ARG 74 HB3 -0.18 0.09 0.10 -0.04 1.80 1.77 3kl8A1 ARG 74 HG2 -0.02 -0.08 0.11 -0.04 1.67 1.64 3kl8A1 ARG 74 HG3 0.00 0.13 0.29 -0.04 1.67 2.05 3kl8A1 ARG 74 HD2 0.06 -0.02 -0.06 -0.04 3.22 3.17 3kl8A1 ARG 74 HD3 0.19 -0.08 0.00 -0.04 3.22 3.29 3kl8A1 LEU 75 H -0.17 0.37 0.22 -0.55 8.37 8.24 3kl8A1 LEU 75 HA -0.72 0.08 0.86 -0.75 4.35 3.82 3kl8A1 LEU 75 HB2 -0.29 -0.04 0.01 -0.04 1.64 1.28 3kl8A1 LEU 75 HB3 -0.23 0.13 -0.10 -0.04 1.64 1.40 3kl8A1 LEU 75 HG -0.33 -0.01 -0.43 -0.04 1.64 0.83 3kl8A1 LEU 75 HD13 -1.17 0.03 -0.09 -0.04 0.93 -0.34 3kl8A1 LEU 75 HD23 -0.19 -0.01 -0.14 -0.04 0.89 0.51 3kl8A1 HIS 76 H -0.48 0.71 0.33 -0.55 8.41 8.42 3kl8A1 HIS 76 HA -0.18 0.20 0.79 -0.75 4.63 4.69 3kl8A1 HIS 76 HB2 -0.50 0.04 0.07 -0.04 3.26 2.82 3kl8A1 HIS 76 HB3 -0.26 -0.07 -0.05 -0.04 3.20 2.78 3kl8A1 HIS 76 HD2 -0.77 0.00 -0.29 -0.04 6.97 5.87 3kl8A1 HIS 76 HE1 -0.02 -0.01 -0.08 -0.04 7.75 7.60 3kl8A1 ASP 77 H -0.26 0.21 0.26 -0.55 8.40 8.07 3kl8A1 ASP 77 HA -0.09 0.21 0.60 -0.75 4.63 4.60 3kl8A1 ASP 77 HB2 -0.04 0.02 -0.20 -0.04 2.71 2.46 3kl8A1 ASP 77 HB3 -0.10 -0.08 -0.04 -0.04 2.70 2.43 3kl8A1 SER 78 H -0.06 0.26 0.14 -0.55 8.46 8.25 3kl8A1 SER 78 HA -0.09 0.30 1.05 -0.75 4.49 4.99 3kl8A1 SER 78 HB2 -0.04 0.02 -0.07 -0.04 3.95 3.82 3kl8A1 SER 78 HB3 -0.00 -0.01 0.09 -0.04 3.93 3.97 3kl8A1 ILE 79 HG12 -0.02 0.07 0.01 -0.04 1.49 1.51 3kl8A1 ILE 79 HG13 -0.02 -0.05 -0.48 -0.04 1.21 0.61 3kl8A1 ILE 79 HG23 -0.08 -0.00 -0.29 -0.04 0.93 0.51 3kl8A1 ILE 79 H -0.19 0.67 0.29 -0.55 8.25 8.47 3kl8A1 ILE 79 HA -0.07 0.17 0.99 -0.75 4.18 4.52 3kl8A1 ILE 79 HB -0.07 -0.03 -0.02 -0.04 1.89 1.72 3kl8A1 ILE 79 HD13 0.04 -0.01 -0.08 -0.04 0.88 0.79 3kl8A1 GLN 80 H -0.02 0.21 0.14 -0.55 8.47 8.26 3kl8A1 GLN 80 HA 0.04 0.10 0.92 -0.75 4.36 4.66 3kl8A1 GLN 80 HB2 0.25 -0.04 0.00 -0.04 2.15 2.33 3kl8A1 GLN 80 HB3 0.09 -0.01 0.15 -0.04 2.02 2.22 3kl8A1 GLN 80 HG2 0.12 -0.05 -0.06 -0.04 2.40 2.37 3kl8A1 GLN 80 HG3 0.10 0.22 -0.28 -0.04 2.39 2.39 3kl8A1 GLN 80 HE21 0.11 -0.06 -0.44 -0.04 6.97 6.53 3kl8A1 GLN 80 HE22 0.07 0.22 -0.40 -0.04 7.69 7.54 3kl8A1 GLU 81 H 0.19 0.46 0.11 -0.55 8.60 8.82 3kl8A1 GLU 81 HA 0.04 0.17 0.76 -0.75 4.29 4.51 3kl8A1 GLU 81 HB2 0.35 0.12 0.19 -0.04 2.09 2.71 3kl8A1 GLU 81 HB3 0.13 -0.14 0.21 -0.04 1.99 2.15 3kl8A1 GLU 81 HG2 -0.09 -0.01 -0.23 -0.04 2.34 1.97 3kl8A1 GLU 81 HG3 -0.07 0.01 -0.07 -0.04 2.34 2.16 3kl8A1 GLU 82 H 0.07 0.00 0.14 -0.55 8.60 8.26 3kl8A1 GLU 82 HA -0.01 0.24 0.79 -0.75 4.29 4.55 3kl8A1 GLU 82 HB2 -0.10 -0.16 0.25 -0.04 2.09 2.04 3kl8A1 GLU 82 HB3 -0.08 0.05 0.07 -0.04 1.99 1.99 3kl8A1 GLU 82 HG2 -0.01 0.06 -0.01 -0.04 2.34 2.34 3kl8A1 GLU 82 HG3 0.01 -0.04 -0.05 -0.04 2.34 2.22 3kl8A1 SER 83 H -0.30 0.03 0.20 -0.55 8.46 7.84 3kl8A1 SER 83 HA -0.11 0.24 0.82 -0.75 4.49 4.69 3kl8A1 SER 83 HB2 -0.24 0.01 0.18 -0.04 3.95 3.86 3kl8A1 SER 83 HB3 -0.21 0.03 0.04 -0.04 3.93 3.75 3kl8A1 PHE 84 H -0.10 -0.14 0.10 -0.55 8.34 7.65 3kl8A1 PHE 84 HA 0.04 0.44 1.01 -0.75 4.62 5.36 3kl8A1 PHE 84 HB2 0.15 -0.13 0.05 -0.04 3.15 3.19 3kl8A1 PHE 84 HB3 -0.21 0.16 0.03 -0.04 3.06 3.00 3kl8A1 PHE 84 HD2 0.07 0.09 -0.01 -0.04 7.28 7.39 3kl8A1 PHE 84 HE2 0.03 0.01 -0.02 -0.04 7.38 7.37 3kl8A1 PHE 84 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 3kl8A1 HIS 85 H 0.23 0.50 0.20 -0.55 8.41 8.80 3kl8A1 HIS 85 HA 0.25 0.19 0.99 -0.75 4.63 5.31 3kl8A1 HIS 85 HB2 0.29 0.02 -0.14 -0.04 3.26 3.39 3kl8A1 HIS 85 HB3 0.14 -0.10 -0.00 -0.04 3.20 3.19 3kl8A1 HIS 85 HD2 0.04 -0.02 -0.26 -0.04 6.97 6.69 3kl8A1 HIS 85 HE1 0.14 -0.01 -0.18 -0.04 7.75 7.65 3kl8A1 TYR 86 H -0.10 0.75 0.35 -0.55 8.29 8.74 3kl8A1 TYR 86 HA 0.00 0.39 1.11 -0.75 4.56 5.31 3kl8A1 TYR 86 HB2 -0.11 -0.04 0.11 -0.04 3.06 2.98 3kl8A1 TYR 86 HB3 -0.10 -0.01 -0.08 -0.04 2.98 2.74 3kl8A1 TYR 86 HD2 -0.01 0.04 -0.18 -0.04 7.15 6.96 3kl8A1 TYR 86 HE2 0.11 -0.04 -0.13 -0.04 6.85 6.75 3kl8A1 LEU 87 H 0.04 0.64 0.26 -0.55 8.37 8.77 3kl8A1 LEU 87 HA -0.14 0.27 1.11 -0.75 4.35 4.84 3kl8A1 LEU 87 HB2 0.24 -0.09 0.22 -0.04 1.64 1.97 3kl8A1 LEU 87 HB3 -0.18 0.04 0.04 -0.04 1.64 1.49 3kl8A1 LEU 87 HG 0.20 -0.07 -0.45 -0.04 1.64 1.28 3kl8A1 LEU 87 HD13 0.17 -0.01 -0.08 -0.04 0.93 0.97 3kl8A1 LEU 87 HD23 0.07 0.02 -0.04 -0.04 0.89 0.90 3kl8A1 VAL 88 HG13 -0.47 0.00 -0.22 -0.04 0.97 0.25 3kl8A1 VAL 88 HG23 -0.59 0.01 -0.14 -0.04 0.95 0.19 3kl8A1 VAL 88 H -0.30 0.67 0.28 -0.55 8.24 8.34 3kl8A1 VAL 88 HA -0.17 0.19 0.73 -0.75 4.13 4.13 3kl8A1 VAL 88 HB -0.36 -0.19 0.24 -0.04 2.12 1.77 3kl8A1 PHE 89 H 0.08 0.96 0.51 -0.55 8.34 9.33 3kl8A1 PHE 89 HA -0.21 0.22 0.99 -0.75 4.62 4.86 3kl8A1 PHE 89 HB2 -0.03 0.01 0.14 -0.04 3.15 3.23 3kl8A1 PHE 89 HB3 -0.04 0.09 0.04 -0.04 3.06 3.10 3kl8A1 PHE 89 HD2 -0.07 0.15 -0.13 -0.04 7.28 7.19 3kl8A1 PHE 89 HE2 -0.06 -0.01 -0.03 -0.04 7.38 7.24 3kl8A1 PHE 89 HZ -0.05 -0.03 -0.05 -0.04 7.32 7.15 3kl8A1 ASP 90 H 0.01 0.56 0.19 -0.55 8.40 8.62 3kl8A1 ASP 90 HA 0.33 0.03 0.55 -0.75 4.63 4.77 3kl8A1 ASP 90 HB2 0.10 -0.06 0.08 -0.04 2.71 2.79 3kl8A1 ASP 90 HB3 0.14 0.02 -0.14 -0.04 2.70 2.68 3kl8A1 LEU 91 H 0.26 0.19 0.13 -0.55 8.37 8.41 3kl8A1 LEU 91 HA 0.13 0.13 0.73 -0.75 4.35 4.59 3kl8A1 LEU 91 HB2 0.20 -0.07 -0.29 -0.04 1.64 1.44 3kl8A1 LEU 91 HB3 0.13 0.03 0.00 -0.04 1.64 1.76 3kl8A1 LEU 91 HG 0.07 -0.02 -0.36 -0.04 1.64 1.29 3kl8A1 LEU 91 HD13 0.08 0.02 -0.16 -0.04 0.93 0.83 3kl8A1 LEU 91 HD23 0.05 -0.00 -0.12 -0.04 0.89 0.78 3kl8A1 VAL 92 HG13 0.03 -0.05 -0.35 -0.04 0.97 0.56 3kl8A1 VAL 92 HG23 0.06 0.00 -0.39 -0.04 0.95 0.58 3kl8A1 VAL 92 H 0.06 0.26 0.06 -0.55 8.24 8.07 3kl8A1 VAL 92 HA 0.05 0.20 0.93 -0.75 4.13 4.56 3kl8A1 VAL 92 HB 0.03 -0.01 -0.09 -0.04 2.12 2.01 3kl8A1 THR 93 HG23 0.03 -0.01 -0.21 -0.04 1.22 0.99 3kl8A1 THR 93 H 0.03 0.25 0.24 -0.55 8.28 8.25 3kl8A1 THR 93 HA 0.02 0.21 0.94 -0.75 4.39 4.80 3kl8A1 THR 93 HB 0.02 -0.02 -0.01 -0.04 4.32 4.27 3kl8A1 GLY 94 H 0.02 0.33 0.01 -0.55 8.43 8.24 3kl8A1 GLY 94 HA2 0.01 -0.06 0.15 -0.51 4.01 3.60 3kl8A1 GLY 94 HA3 0.02 -0.00 -0.10 -0.51 4.01 3.42 3kl8A1 GLY 95 H 0.02 -0.01 -1.10 -0.55 8.43 6.80 3kl8A1 GLY 95 HA2 0.02 0.02 0.20 -0.51 4.01 3.75 3kl8A1 GLY 95 HA3 0.03 0.07 0.39 -0.51 4.01 3.99 3kl8A1 GLU 96 H 0.04 0.07 0.14 -0.55 8.60 8.30 3kl8A1 GLU 96 HA 0.03 0.24 0.54 -0.75 4.29 4.34 3kl8A1 GLU 96 HB2 0.10 -0.19 0.09 -0.04 2.09 2.05 3kl8A1 GLU 96 HB3 0.07 -0.00 0.11 -0.04 1.99 2.12 3kl8A1 GLU 96 HG2 0.00 0.09 -0.07 -0.04 2.34 2.32 3kl8A1 GLU 96 HG3 0.02 -0.04 0.06 -0.04 2.34 2.34 3kl8A1 LEU 97 H 0.03 0.83 0.38 -0.55 8.37 9.07 3kl8A1 LEU 97 HA 0.05 0.09 0.43 -0.75 4.35 4.16 3kl8A1 LEU 97 HB2 0.01 0.04 -0.01 -0.04 1.64 1.64 3kl8A1 LEU 97 HB3 0.00 0.09 0.22 -0.04 1.64 1.91 3kl8A1 LEU 97 HG -0.06 -0.04 -0.30 -0.04 1.64 1.19 3kl8A1 LEU 97 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.84 3kl8A1 LEU 97 HD23 -0.07 -0.00 -0.07 -0.04 0.89 0.71 3kl8A1 PHE 98 H 0.16 0.19 -0.22 -0.55 8.34 7.92 3kl8A1 PHE 98 HA -0.02 0.09 0.30 -0.75 4.62 4.24 3kl8A1 PHE 98 HB2 -0.02 -0.08 -0.18 -0.04 3.15 2.83 3kl8A1 PHE 98 HB3 -0.01 -0.05 -0.02 -0.04 3.06 2.94 3kl8A1 PHE 98 HD2 0.01 -0.05 -0.18 -0.04 7.28 7.02 3kl8A1 PHE 98 HE2 0.03 0.04 -0.06 -0.04 7.38 7.34 3kl8A1 PHE 98 HZ 0.01 0.05 -0.04 -0.04 7.32 7.30 3kl8A1 GLU 99 H 0.23 0.08 -0.31 -0.55 8.60 8.05 3kl8A1 GLU 99 HA 0.12 0.05 0.37 -0.75 4.29 4.08 3kl8A1 GLU 99 HB2 0.08 0.19 0.09 -0.04 2.09 2.40 3kl8A1 GLU 99 HB3 0.07 0.03 0.00 -0.04 1.99 2.06 3kl8A1 GLU 99 HG2 0.20 0.02 0.02 -0.04 2.34 2.54 3kl8A1 GLU 99 HG3 0.16 -0.11 0.06 -0.04 2.34 2.42 3kl8A1 ASP 100 H 0.04 0.39 -0.23 -0.55 8.40 8.06 3kl8A1 ASP 100 HA 0.02 0.02 0.33 -0.75 4.63 4.25 3kl8A1 ASP 100 HB2 0.06 0.09 0.09 -0.04 2.71 2.90 3kl8A1 ASP 100 HB3 0.13 0.05 -0.01 -0.04 2.70 2.84 3kl8A1 ILE 101 HG12 -0.33 -0.08 -0.15 -0.04 1.49 0.89 3kl8A1 ILE 101 HG13 -0.13 0.63 0.02 -0.04 1.21 1.69 3kl8A1 ILE 101 HG23 -0.21 -0.00 -0.18 -0.04 0.93 0.50 3kl8A1 ILE 101 H -0.09 0.36 -0.69 -0.55 8.25 7.28 3kl8A1 ILE 101 HA 0.03 0.05 0.47 -0.75 4.18 3.97 3kl8A1 ILE 101 HB -0.30 0.09 0.04 -0.04 1.89 1.68 3kl8A1 ILE 101 HD13 -0.22 -0.05 -0.15 -0.04 0.88 0.42 3kl8A1 VAL 102 HG13 -0.42 0.05 0.02 -0.04 0.97 0.58 3kl8A1 VAL 102 HG23 -0.01 0.03 -0.04 -0.04 0.95 0.88 3kl8A1 VAL 102 H -0.24 0.40 0.08 -0.55 8.24 7.94 3kl8A1 VAL 102 HA -0.13 0.14 0.54 -0.75 4.13 3.93 3kl8A1 VAL 102 HB -0.07 -0.01 0.08 -0.04 2.12 2.07 3kl8A1 ALA 103 H -0.05 0.45 -0.32 -0.55 8.40 7.93 3kl8A1 ALA 103 HA -0.02 -0.01 0.33 -0.75 4.34 3.89 3kl8A1 ALA 103 HB3 -0.01 0.04 0.04 -0.04 1.41 1.44 3kl8A1 ARG 104 H -0.01 0.37 -0.19 -0.55 8.46 8.08 3kl8A1 ARG 104 HA -0.09 0.09 0.44 -0.75 4.34 4.03 3kl8A1 ARG 104 HB2 -0.04 -0.02 -0.05 -0.04 1.90 1.74 3kl8A1 ARG 104 HB3 -0.18 -0.04 0.09 -0.04 1.80 1.63 3kl8A1 ARG 104 HG2 -0.09 -0.06 -0.05 -0.04 1.67 1.43 3kl8A1 ARG 104 HG3 -0.01 0.36 0.15 -0.04 1.67 2.13 3kl8A1 ARG 104 HD2 -0.26 -0.01 -0.03 -0.04 3.22 2.89 3kl8A1 ARG 104 HD3 -0.27 -0.07 -0.01 -0.04 3.22 2.84 3kl8A1 GLU 105 H -0.03 0.22 -0.66 -0.55 8.60 7.58 3kl8A1 GLU 105 HA 0.02 0.04 0.34 -0.75 4.29 3.92 3kl8A1 GLU 105 HB2 0.01 0.29 0.31 -0.04 2.09 2.67 3kl8A1 GLU 105 HB3 0.32 -0.03 0.01 -0.04 1.99 2.25 3kl8A1 GLU 105 HG2 0.02 0.02 0.01 -0.04 2.34 2.36 3kl8A1 GLU 105 HG3 0.01 0.01 -0.18 -0.04 2.34 2.13 3kl8A1 PHE 106 H -0.18 0.22 -0.71 -0.55 8.34 7.12 3kl8A1 PHE 106 HA -0.07 -0.04 0.38 -0.75 4.62 4.13 3kl8A1 PHE 106 HB2 -0.20 0.14 -0.27 -0.04 3.15 2.78 3kl8A1 PHE 106 HB3 -0.17 0.27 -0.35 -0.04 3.06 2.76 3kl8A1 PHE 106 HD2 -0.12 0.14 -0.33 -0.04 7.28 6.93 3kl8A1 PHE 106 HE2 -0.10 -0.08 -0.04 -0.04 7.38 7.12 3kl8A1 PHE 106 HZ -0.09 -0.10 -0.01 -0.04 7.32 7.07 3kl8A1 TYR 107 H 0.19 0.28 0.15 -0.55 8.29 8.35 3kl8A1 TYR 107 HA -0.20 -0.00 0.43 -0.75 4.56 4.04 3kl8A1 TYR 107 HB2 -0.02 0.02 -0.07 -0.04 3.06 2.94 3kl8A1 TYR 107 HB3 -0.04 -0.06 -0.05 -0.04 2.98 2.79 3kl8A1 TYR 107 HD2 -0.07 -0.05 -0.34 -0.04 7.15 6.64 3kl8A1 TYR 107 HE2 -0.05 0.06 -0.14 -0.04 6.85 6.68 3kl8A1 SER 108 H -0.12 0.02 0.18 -0.55 8.46 7.99 3kl8A1 SER 108 HA 0.03 0.28 0.76 -0.75 4.49 4.81 3kl8A1 SER 108 HB2 -0.04 -0.06 0.19 -0.04 3.95 4.00 3kl8A1 SER 108 HB3 -0.10 0.16 0.18 -0.04 3.93 4.13 3kl8A1 GLU 109 H 0.04 0.22 0.18 -0.55 8.60 8.49 3kl8A1 GLU 109 HA 0.23 0.16 0.33 -0.75 4.29 4.26 3kl8A1 GLU 109 HB2 0.05 -0.02 0.11 -0.04 2.09 2.19 3kl8A1 GLU 109 HB3 0.41 0.03 0.09 -0.04 1.99 2.49 3kl8A1 GLU 109 HG2 0.15 0.12 0.10 -0.04 2.34 2.67 3kl8A1 GLU 109 HG3 0.08 0.02 0.19 -0.04 2.34 2.59 3kl8A1 ALA 110 H -0.08 0.07 -0.14 -0.55 8.40 7.71 3kl8A1 ALA 110 HA -0.27 0.17 0.45 -0.75 4.34 3.94 3kl8A1 ALA 110 HB3 -0.12 0.02 0.09 -0.04 1.41 1.35 3kl8A1 ASP 111 H -0.09 0.05 -0.13 -0.55 8.40 7.68 3kl8A1 ASP 111 HA -0.04 0.09 0.34 -0.75 4.63 4.26 3kl8A1 ASP 111 HB2 -0.18 -0.09 0.13 -0.04 2.71 2.52 3kl8A1 ASP 111 HB3 -0.31 0.06 0.00 -0.04 2.70 2.42 3kl8A1 ALA 112 H 0.07 0.56 -0.41 -0.55 8.40 8.07 3kl8A1 ALA 112 HA 0.25 -0.00 0.44 -0.75 4.34 4.28 3kl8A1 ALA 112 HB3 0.23 0.02 -0.04 -0.04 1.41 1.57 3kl8A1 SER 113 H -0.25 0.95 0.07 -0.55 8.46 8.68 3kl8A1 SER 113 HA -0.26 -0.03 0.40 -0.75 4.49 3.85 3kl8A1 SER 113 HB2 -1.77 -0.00 0.20 -0.04 3.95 2.34 3kl8A1 SER 113 HB3 -0.56 0.04 0.30 -0.04 3.93 3.68 3kl8A1 HIS 114 H -0.01 0.61 -0.21 -0.55 8.41 8.25 3kl8A1 HIS 114 HA -0.06 0.04 0.41 -0.75 4.63 4.27 3kl8A1 HIS 114 HB2 -0.09 0.00 0.07 -0.04 3.26 3.21 3kl8A1 HIS 114 HB3 -0.05 0.06 0.12 -0.04 3.20 3.28 3kl8A1 HIS 114 HD2 -0.02 0.00 -0.15 -0.04 6.97 6.76 3kl8A1 HIS 114 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.64 3kl8A1 CYS 115 H 0.10 0.54 -0.19 -0.55 8.50 8.40 3kl8A1 CYS 115 HA -0.07 0.01 0.27 -0.75 4.58 4.03 3kl8A1 CYS 115 HB2 0.26 0.11 0.13 -0.04 2.97 3.42 3kl8A1 CYS 115 HB3 0.10 0.04 0.12 -0.04 2.97 3.19 3kl8A1 ILE 116 HG12 0.08 0.04 -0.06 -0.04 1.49 1.51 3kl8A1 ILE 116 HG13 0.04 -0.08 0.01 -0.04 1.21 1.13 3kl8A1 ILE 116 HG23 0.21 0.04 -0.12 -0.04 0.93 1.01 3kl8A1 ILE 116 H 0.05 0.69 -0.17 -0.55 8.25 8.27 3kl8A1 ILE 116 HA 0.01 -0.01 0.46 -0.75 4.18 3.88 3kl8A1 ILE 116 HB 0.13 0.11 0.06 -0.04 1.89 2.15 3kl8A1 ILE 116 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 3kl8A1 GLN 117 H -0.02 0.59 -0.15 -0.55 8.47 8.36 3kl8A1 GLN 117 HA 0.02 -0.03 0.36 -0.75 4.36 3.96 3kl8A1 GLN 117 HB2 0.01 0.03 0.14 -0.04 2.15 2.28 3kl8A1 GLN 117 HB3 -0.07 0.19 0.22 -0.04 2.02 2.32 3kl8A1 GLN 117 HG2 -0.05 -0.03 -0.37 -0.04 2.40 1.91 3kl8A1 GLN 117 HG3 0.01 -0.08 0.03 -0.04 2.39 2.30 3kl8A1 GLN 117 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 3kl8A1 GLN 117 HE22 0.02 -0.06 -0.02 -0.04 7.69 7.59 3kl8A1 GLN 118 H -0.12 0.37 -0.46 -0.55 8.47 7.71 3kl8A1 GLN 118 HA -0.05 0.04 0.51 -0.75 4.36 4.11 3kl8A1 GLN 118 HB2 -0.12 0.20 0.16 -0.04 2.15 2.35 3kl8A1 GLN 118 HB3 -0.07 -0.04 0.04 -0.04 2.02 1.91 3kl8A1 GLN 118 HG2 -0.23 -0.05 0.02 -0.04 2.40 2.10 3kl8A1 GLN 118 HG3 -0.57 0.29 0.05 -0.04 2.39 2.11 3kl8A1 GLN 118 HE21 0.08 0.03 0.12 -0.04 6.97 7.16 3kl8A1 GLN 118 HE22 -0.40 0.06 -0.06 -0.04 7.69 7.24 3kl8A1 ILE 119 HG12 -0.05 -0.05 0.00 -0.04 1.49 1.35 3kl8A1 ILE 119 HG13 -0.04 0.38 0.26 -0.04 1.21 1.77 3kl8A1 ILE 119 HG23 -0.08 -0.03 -0.07 -0.04 0.93 0.72 3kl8A1 ILE 119 H -0.05 0.40 -0.04 -0.55 8.25 8.01 3kl8A1 ILE 119 HA -0.04 0.04 0.45 -0.75 4.18 3.88 3kl8A1 ILE 119 HB -0.03 0.08 0.09 -0.04 1.89 1.98 3kl8A1 ILE 119 HD13 -0.04 -0.04 -0.07 -0.04 0.88 0.69 3kl8A1 LEU 120 H -0.01 0.85 -0.11 -0.55 8.37 8.55 3kl8A1 LEU 120 HA -0.01 -0.07 0.43 -0.75 4.35 3.94 3kl8A1 LEU 120 HB2 0.02 0.14 0.10 -0.04 1.64 1.86 3kl8A1 LEU 120 HB3 0.03 -0.05 -0.08 -0.04 1.64 1.49 3kl8A1 LEU 120 HG 0.03 0.11 -0.02 -0.04 1.64 1.72 3kl8A1 LEU 120 HD13 0.07 -0.01 -0.19 -0.04 0.93 0.76 3kl8A1 LEU 120 HD23 0.03 -0.03 -0.01 -0.04 0.89 0.84 3kl8A1 GLU 121 H 0.00 0.60 -0.18 -0.55 8.60 8.47 3kl8A1 GLU 121 HA 0.01 -0.04 0.38 -0.75 4.29 3.89 3kl8A1 GLU 121 HB2 0.03 0.22 0.22 -0.04 2.09 2.52 3kl8A1 GLU 121 HB3 0.10 -0.05 -0.02 -0.04 1.99 1.98 3kl8A1 GLU 121 HG2 0.09 -0.05 0.04 -0.04 2.34 2.38 3kl8A1 GLU 121 HG3 0.04 -0.05 0.04 -0.04 2.34 2.32 3kl8A1 SER 122 H -0.04 0.44 -0.40 -0.55 8.46 7.92 3kl8A1 SER 122 HA -0.32 -0.01 0.33 -0.75 4.49 3.75 3kl8A1 SER 122 HB2 -0.00 -0.05 -0.08 -0.04 3.95 3.79 3kl8A1 SER 122 HB3 -0.01 0.13 0.10 -0.04 3.93 4.11 3kl8A1 ILE 123 HG12 -0.09 0.15 -0.02 -0.04 1.49 1.49 3kl8A1 ILE 123 HG13 -0.06 -0.05 -0.08 -0.04 1.21 0.98 3kl8A1 ILE 123 HG23 -0.30 -0.03 -0.15 -0.04 0.93 0.41 3kl8A1 ILE 123 H -0.08 0.73 0.04 -0.55 8.25 8.39 3kl8A1 ILE 123 HA -0.21 -0.02 0.40 -0.75 4.18 3.60 3kl8A1 ILE 123 HB -0.08 0.12 0.20 -0.04 1.89 2.08 3kl8A1 ILE 123 HD13 -0.13 -0.03 -0.02 -0.04 0.88 0.66 3kl8A1 ALA 124 H -0.07 0.88 -0.03 -0.55 8.40 8.64 3kl8A1 ALA 124 HA 0.01 -0.16 0.38 -0.75 4.34 3.81 3kl8A1 ALA 124 HB3 0.02 0.03 0.01 -0.04 1.41 1.43 3kl8A1 TYR 125 H -0.01 0.53 -0.30 -0.55 8.29 7.96 3kl8A1 TYR 125 HA -0.06 -0.03 0.35 -0.75 4.56 4.07 3kl8A1 TYR 125 HB2 -0.33 -0.01 0.11 -0.04 3.06 2.79 3kl8A1 TYR 125 HB3 -0.34 0.16 0.15 -0.04 2.98 2.91 3kl8A1 TYR 125 HD2 -0.02 -0.01 -0.12 -0.04 7.15 6.96 3kl8A1 TYR 125 HE2 0.04 -0.05 -0.07 -0.04 6.85 6.73 3kl8A1 CYS 126 H -0.01 0.60 -0.04 -0.55 8.50 8.51 3kl8A1 CYS 126 HA -0.04 0.00 0.34 -0.75 4.58 4.13 3kl8A1 CYS 126 HB2 -0.17 0.11 0.24 -0.04 2.97 3.12 3kl8A1 CYS 126 HB3 0.02 0.07 -0.07 -0.04 2.97 2.95 3kl8A1 HIS 127 H -0.15 0.59 -0.10 -0.55 8.41 8.21 3kl8A1 HIS 127 HA -0.01 0.10 0.49 -0.75 4.63 4.46 3kl8A1 HIS 127 HB2 0.00 0.06 0.17 -0.04 3.26 3.46 3kl8A1 HIS 127 HB3 0.00 -0.08 0.04 -0.04 3.20 3.11 3kl8A1 HIS 127 HD2 0.03 -0.14 -0.03 -0.04 6.97 6.78 3kl8A1 HIS 127 HE1 0.03 -0.15 0.13 -0.04 7.75 7.72 3kl8A1 SER 128 H 0.01 0.76 0.09 -0.55 8.46 8.78 3kl8A1 SER 128 HA 0.01 -0.04 0.41 -0.75 4.49 4.11 3kl8A1 SER 128 HB2 -0.02 -0.06 0.18 -0.04 3.95 4.01 3kl8A1 SER 128 HB3 0.01 -0.08 0.14 -0.04 3.93 3.96 3kl8A1 ASN 129 H -0.07 0.12 -1.42 -0.55 8.53 6.61 3kl8A1 ASN 129 HA -0.10 0.11 0.85 -0.75 4.76 4.86 3kl8A1 ASN 129 HB2 -0.30 0.16 0.05 -0.04 2.88 2.75 3kl8A1 ASN 129 HB3 -0.17 -0.08 0.16 -0.04 2.79 2.67 3kl8A1 ASN 129 HD21 -0.42 -0.11 -0.10 -0.04 7.03 6.35 3kl8A1 ASN 129 HD22 -0.44 0.07 -0.44 -0.04 7.74 6.89 3kl8A1 GLY 130 H -0.01 0.67 0.16 -0.55 8.43 8.71 3kl8A1 GLY 130 HA2 -0.00 0.03 0.42 -0.51 4.01 3.95 3kl8A1 GLY 130 HA3 -0.01 0.02 0.45 -0.51 4.01 3.95 3kl8A1 ILE 131 HG12 -0.02 0.20 -0.24 -0.04 1.49 1.39 3kl8A1 ILE 131 HG13 -0.01 -0.03 -0.11 -0.04 1.21 1.02 3kl8A1 ILE 131 HG23 0.12 -0.04 -0.28 -0.04 0.93 0.69 3kl8A1 ILE 131 H 0.03 0.62 -0.08 -0.55 8.25 8.27 3kl8A1 ILE 131 HA 0.03 0.30 1.12 -0.75 4.18 4.88 3kl8A1 ILE 131 HB 0.06 -0.01 0.00 -0.04 1.89 1.90 3kl8A1 ILE 131 HD13 -0.00 0.00 -0.17 -0.04 0.88 0.67 3kl8A1 VAL 132 HG13 0.01 -0.02 -0.25 -0.04 0.97 0.67 3kl8A1 VAL 132 HG23 -0.04 -0.01 -0.24 -0.04 0.95 0.62 3kl8A1 VAL 132 H 0.04 0.64 0.29 -0.55 8.24 8.66 3kl8A1 VAL 132 HA 0.23 0.07 0.84 -0.75 4.13 4.52 3kl8A1 VAL 132 HB -0.02 0.11 0.04 -0.04 2.12 2.20 3kl8A1 HIS 133 H 0.19 0.09 0.07 -0.55 8.41 8.21 3kl8A1 HIS 133 HA -0.02 0.14 0.37 -0.75 4.63 4.37 3kl8A1 HIS 133 HB2 -0.07 0.05 -0.01 -0.04 3.26 3.19 3kl8A1 HIS 133 HB3 -0.07 -0.09 -0.02 -0.04 3.20 2.97 3kl8A1 HIS 133 HD2 -0.59 -0.01 -0.17 -0.04 6.97 6.15 3kl8A1 HIS 133 HE1 -0.26 0.11 0.01 -0.04 7.75 7.57 3kl8A1 ARG 134 H 0.09 0.04 -0.06 -0.55 8.46 7.97 3kl8A1 ARG 134 HA -0.04 0.02 0.30 -0.75 4.34 3.86 3kl8A1 ARG 134 HB2 -0.06 0.22 0.13 -0.04 1.90 2.15 3kl8A1 ARG 134 HB3 -0.11 0.05 -0.06 -0.04 1.80 1.64 3kl8A1 ARG 134 HG2 -0.11 -0.13 -0.22 -0.04 1.67 1.17 3kl8A1 ARG 134 HG3 -0.05 0.12 -0.64 -0.04 1.67 1.07 3kl8A1 ARG 134 HD2 -0.15 -0.02 -0.10 -0.04 3.22 2.92 3kl8A1 ARG 134 HD3 -0.04 -0.05 -0.12 -0.04 3.22 2.98 3kl8A1 ASN 135 H 0.13 0.55 -0.36 -0.55 8.53 8.30 3kl8A1 ASN 135 HA 0.00 0.04 0.58 -0.75 4.76 4.63 3kl8A1 ASN 135 HB2 -0.02 -0.01 0.04 -0.04 2.88 2.85 3kl8A1 ASN 135 HB3 0.08 0.12 0.13 -0.04 2.79 3.08 3kl8A1 ASN 135 HD21 -0.03 -0.01 -0.01 -0.04 7.03 6.94 3kl8A1 ASN 135 HD22 -0.02 0.01 0.04 -0.04 7.74 7.72 3kl8A1 LEU 136 H -0.04 0.29 -0.67 -0.55 8.37 7.40 3kl8A1 LEU 136 HA -0.46 0.13 0.56 -0.75 4.35 3.83 3kl8A1 LEU 136 HB2 -0.32 -0.08 -0.06 -0.04 1.64 1.14 3kl8A1 LEU 136 HB3 -0.11 0.03 0.09 -0.04 1.64 1.61 3kl8A1 LEU 136 HG -0.15 0.01 -0.24 -0.04 1.64 1.21 3kl8A1 LEU 136 HD13 -0.30 0.02 -0.11 -0.04 0.93 0.49 3kl8A1 LEU 136 HD23 -0.12 -0.00 -0.07 -0.04 0.89 0.66 3kl8A1 LYS 137 H -0.30 0.30 0.20 -0.55 8.42 8.06 3kl8A1 LYS 137 HA -0.67 0.22 0.54 -0.75 4.32 3.65 3kl8A1 LYS 137 HB2 -0.57 -0.05 0.05 -0.04 1.87 1.26 3kl8A1 LYS 137 HB3 -0.93 0.12 -0.17 -0.04 1.79 0.76 3kl8A1 LYS 137 HG2 -0.21 0.20 -0.20 -0.04 1.46 1.21 3kl8A1 LYS 137 HG3 -0.17 -0.18 -0.23 -0.04 1.46 0.84 3kl8A1 LYS 137 HD2 -0.04 -0.01 -0.10 -0.04 1.69 1.50 3kl8A1 LYS 137 HD3 -0.07 -0.02 -0.17 -0.04 1.68 1.38 3kl8A1 LYS 137 HE2 -0.07 0.10 -0.10 -0.04 2.99 2.88 3kl8A1 LYS 137 HE3 -0.06 -0.03 -0.13 -0.04 2.99 2.73 3kl8A1 PRO 138 HA -0.05 0.12 0.52 -0.51 4.44 4.51 3kl8A1 PRO 138 HB2 0.24 -0.00 0.05 -0.04 2.28 2.53 3kl8A1 PRO 138 HB3 0.04 0.06 -0.04 -0.04 2.02 2.04 3kl8A1 PRO 138 HG2 0.15 0.13 0.02 -0.04 2.03 2.30 3kl8A1 PRO 138 HG3 -0.00 0.07 0.02 -0.04 2.03 2.07 3kl8A1 PRO 138 HD2 -0.17 0.13 0.17 -0.04 3.68 3.77 3kl8A1 PRO 138 HD3 -0.26 0.20 0.10 -0.04 3.65 3.65 3kl8A1 GLU 139 H 0.01 0.21 -0.14 -0.55 8.60 8.13 3kl8A1 GLU 139 HA 0.02 -0.04 0.40 -0.75 4.29 3.92 3kl8A1 GLU 139 HB2 -0.09 0.06 -0.02 -0.04 2.09 2.00 3kl8A1 GLU 139 HB3 -0.14 0.03 0.14 -0.04 1.99 1.98 3kl8A1 GLU 139 HG2 -0.47 0.06 0.02 -0.04 2.34 1.90 3kl8A1 GLU 139 HG3 -0.14 -0.08 0.01 -0.04 2.34 2.09 3kl8A1 ASN 140 H -0.09 0.28 -0.96 -0.55 8.53 7.21 3kl8A1 ASN 140 HA -0.07 0.16 0.83 -0.75 4.76 4.92 3kl8A1 ASN 140 HB2 -0.17 -0.09 0.09 -0.04 2.88 2.67 3kl8A1 ASN 140 HB3 -0.17 0.07 0.23 -0.04 2.79 2.88 3kl8A1 ASN 140 HD21 -0.03 -0.14 0.05 -0.04 7.03 6.88 3kl8A1 ASN 140 HD22 -0.05 0.38 0.18 -0.04 7.74 8.21 3kl8A1 LEU 141 H -0.05 0.44 0.14 -0.55 8.37 8.35 3kl8A1 LEU 141 HA -0.06 0.35 1.10 -0.75 4.35 4.99 3kl8A1 LEU 141 HB2 -0.04 -0.07 0.25 -0.04 1.64 1.73 3kl8A1 LEU 141 HB3 -0.04 0.03 0.00 -0.04 1.64 1.60 3kl8A1 LEU 141 HG -0.12 0.09 -0.08 -0.04 1.64 1.48 3kl8A1 LEU 141 HD13 -0.08 -0.01 -0.09 -0.04 0.93 0.71 3kl8A1 LEU 141 HD23 -0.12 0.06 -0.09 -0.04 0.89 0.70 3kl8A1 LEU 142 H -0.01 0.73 0.26 -0.55 8.37 8.80 3kl8A1 LEU 142 HA 0.01 0.18 0.83 -0.75 4.35 4.62 3kl8A1 LEU 142 HB2 0.01 -0.04 -0.10 -0.04 1.64 1.47 3kl8A1 LEU 142 HB3 0.01 0.03 -0.16 -0.04 1.64 1.49 3kl8A1 LEU 142 HG -0.02 0.01 -0.32 -0.04 1.64 1.27 3kl8A1 LEU 142 HD13 -0.01 -0.00 -0.18 -0.04 0.93 0.70 3kl8A1 LEU 142 HD23 -0.01 0.00 -0.33 -0.04 0.89 0.52 3kl8A1 LEU 143 H 0.02 0.63 0.02 -0.55 8.37 8.50 3kl8A1 LEU 143 HA 0.03 0.28 0.90 -0.75 4.35 4.80 3kl8A1 LEU 143 HB2 0.03 0.06 -0.15 -0.04 1.64 1.54 3kl8A1 LEU 143 HB3 0.03 0.16 0.02 -0.04 1.64 1.81 3kl8A1 LEU 143 HG 0.04 -0.11 -0.33 -0.04 1.64 1.20 3kl8A1 LEU 143 HD13 0.05 0.03 -0.16 -0.04 0.93 0.81 3kl8A1 LEU 143 HD23 0.06 0.02 -0.12 -0.04 0.89 0.81 3kl8A1 ALA 144 H 0.03 0.70 0.24 -0.55 8.40 8.82 3kl8A1 ALA 144 HA 0.03 0.03 0.49 -0.75 4.34 4.14 3kl8A1 ALA 144 HB3 0.02 -0.02 0.15 -0.04 1.41 1.52 3kl8A1 SER 145 H 0.02 0.19 0.13 -0.55 8.46 8.25 3kl8A1 SER 145 HA 0.01 0.15 0.31 -0.75 4.49 4.20 3kl8A1 SER 145 HB2 -0.00 0.04 0.18 -0.04 3.95 4.12 3kl8A1 SER 145 HB3 0.00 0.12 0.01 -0.04 3.93 4.02 3kl8A1 LYS 146 H -0.00 0.19 0.08 -0.55 8.42 8.13 3kl8A1 LYS 146 HA -0.00 0.26 0.84 -0.75 4.32 4.66 3kl8A1 LYS 146 HB2 -0.01 -0.04 0.11 -0.04 1.87 1.89 3kl8A1 LYS 146 HB3 -0.02 0.04 0.19 -0.04 1.79 1.97 3kl8A1 LYS 146 HG2 0.00 0.03 0.02 -0.04 1.46 1.48 3kl8A1 LYS 146 HG3 0.01 0.03 -0.11 -0.04 1.46 1.34 3kl8A1 LYS 146 HD2 -0.00 -0.07 -0.01 -0.04 1.69 1.57 3kl8A1 LYS 146 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 3kl8A1 LYS 146 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 3kl8A1 LYS 146 HE3 0.01 0.09 -0.13 -0.04 2.99 2.92 3kl8A1 ALA 147 H -0.01 -0.10 -0.55 -0.55 8.40 7.19 3kl8A1 ALA 147 HA -0.03 0.11 0.36 -0.75 4.34 4.03 3kl8A1 ALA 147 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.35 3kl8A1 LYS 148 H -0.06 0.16 0.07 -0.55 8.42 8.03 3kl8A1 LYS 148 HA -0.10 0.23 0.81 -0.75 4.32 4.52 3kl8A1 LYS 148 HB2 -0.08 0.00 0.14 -0.04 1.87 1.89 3kl8A1 LYS 148 HB3 -0.09 -0.00 0.25 -0.04 1.79 1.91 3kl8A1 LYS 148 HG2 -0.11 -0.01 0.07 -0.04 1.46 1.37 3kl8A1 LYS 148 HG3 -0.13 -0.01 0.05 -0.04 1.46 1.33 3kl8A1 LYS 148 HD2 -0.17 0.01 0.03 -0.04 1.69 1.52 3kl8A1 LYS 148 HD3 -0.12 0.05 0.00 -0.04 1.68 1.57 3kl8A1 LYS 148 HE2 -0.18 0.04 0.01 -0.04 2.99 2.82 3kl8A1 LYS 148 HE3 -0.12 0.00 0.02 -0.04 2.99 2.85 3kl8A1 GLY 149 H -0.05 0.09 -0.44 -0.55 8.43 7.48 3kl8A1 GLY 149 HA2 -0.18 0.07 0.20 -0.51 4.01 3.59 3kl8A1 GLY 149 HA3 -0.11 0.09 0.48 -0.51 4.01 3.96 3kl8A1 ALA 150 H -0.01 -0.13 -0.16 -0.55 8.40 7.55 3kl8A1 ALA 150 HA 0.02 -0.01 0.27 -0.75 4.34 3.87 3kl8A1 ALA 150 HB3 0.01 -0.06 0.11 -0.04 1.41 1.43 3kl8A1 ALA 151 H 0.04 -0.01 0.20 -0.55 8.40 8.09 3kl8A1 ALA 151 HA 0.06 0.20 0.62 -0.75 4.34 4.46 3kl8A1 ALA 151 HB3 0.03 0.02 0.08 -0.04 1.41 1.49 3kl8A1 VAL 152 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.79 3kl8A1 VAL 152 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 3kl8A1 VAL 152 H 0.00 0.18 0.19 -0.55 8.24 8.06 3kl8A1 VAL 152 HA 0.02 0.28 1.04 -0.75 4.13 4.72 3kl8A1 VAL 152 HB -0.02 -0.05 0.02 -0.04 2.12 2.03 3kl8A1 LYS 153 H 0.01 0.79 0.32 -0.55 8.42 8.99 3kl8A1 LYS 153 HA 0.04 0.39 0.90 -0.75 4.32 4.89 3kl8A1 LYS 153 HB2 0.03 -0.08 -0.13 -0.04 1.87 1.65 3kl8A1 LYS 153 HB3 0.05 -0.04 -0.24 -0.04 1.79 1.52 3kl8A1 LYS 153 HG2 0.03 -0.07 -0.47 -0.04 1.46 0.91 3kl8A1 LYS 153 HG3 0.04 -0.05 -0.29 -0.04 1.46 1.12 3kl8A1 LYS 153 HD2 0.04 0.11 -0.15 -0.04 1.69 1.65 3kl8A1 LYS 153 HD3 0.04 -0.09 -0.20 -0.04 1.68 1.38 3kl8A1 LYS 153 HE2 0.06 -0.09 -0.20 -0.04 2.99 2.72 3kl8A1 LYS 153 HE3 0.06 -0.06 -0.41 -0.04 2.99 2.53 3kl8A1 LEU 154 H 0.07 0.45 0.40 -0.55 8.37 8.74 3kl8A1 LEU 154 HA -0.06 0.14 0.74 -0.75 4.35 4.41 3kl8A1 LEU 154 HB2 0.02 0.09 0.15 -0.04 1.64 1.86 3kl8A1 LEU 154 HB3 0.16 -0.07 0.15 -0.04 1.64 1.85 3kl8A1 LEU 154 HG -0.18 0.06 -0.10 -0.04 1.64 1.37 3kl8A1 LEU 154 HD13 -0.24 -0.00 -0.00 -0.04 0.93 0.64 3kl8A1 LEU 154 HD23 0.06 -0.02 -0.13 -0.04 0.89 0.75 3kl8A1 ALA 155 H -0.11 0.49 0.36 -0.55 8.40 8.59 3kl8A1 ALA 155 HA 0.16 0.14 0.77 -0.75 4.34 4.65 3kl8A1 ALA 155 HB3 -0.02 -0.01 -0.06 -0.04 1.41 1.28 3kl8A1 ASP 156 H 0.03 0.12 0.12 -0.55 8.40 8.12 3kl8A1 ASP 156 HA -0.01 -0.03 0.43 -0.75 4.63 4.26 3kl8A1 ASP 156 HB2 -0.05 0.01 -0.01 -0.04 2.71 2.62 3kl8A1 ASP 156 HB3 -0.04 0.24 0.25 -0.04 2.70 3.10 3kl8A1 PHE 157 H 0.24 0.16 0.06 -0.55 8.34 8.25 3kl8A1 PHE 157 HA -0.41 0.24 0.84 -0.75 4.62 4.55 3kl8A1 PHE 157 HB2 -0.07 0.04 0.07 -0.04 3.15 3.15 3kl8A1 PHE 157 HB3 -0.14 0.04 0.15 -0.04 3.06 3.07 3kl8A1 PHE 157 HD2 -0.08 -0.07 -0.11 -0.04 7.28 6.99 3kl8A1 PHE 157 HE2 0.06 0.05 -0.16 -0.04 7.38 7.28 3kl8A1 PHE 157 HZ 0.08 0.01 -0.19 -0.04 7.32 7.19 3kl8A1 GLY 158 H -0.05 0.08 -0.36 -0.55 8.43 7.55 3kl8A1 GLY 158 HA2 -0.01 0.07 0.37 -0.51 4.01 3.92 3kl8A1 GLY 158 HA3 -0.03 0.01 0.28 -0.51 4.01 3.75 3kl8A1 LEU 159 H -0.13 0.04 -0.30 -0.55 8.37 7.44 3kl8A1 LEU 159 HA -0.05 0.19 0.70 -0.75 4.35 4.43 3kl8A1 LEU 159 HB2 -0.10 -0.01 0.03 -0.04 1.64 1.53 3kl8A1 LEU 159 HB3 -0.07 0.02 0.03 -0.04 1.64 1.58 3kl8A1 LEU 159 HG -0.06 -0.08 -0.10 -0.04 1.64 1.37 3kl8A1 LEU 159 HD13 -0.06 -0.02 -0.13 -0.04 0.93 0.68 3kl8A1 LEU 159 HD23 -0.04 0.04 -0.20 -0.04 0.89 0.65 3kl8A1 ALA 160 H -0.11 0.06 -0.36 -0.55 8.40 7.44 3kl8A1 ALA 160 HA -0.07 0.26 0.58 -0.75 4.34 4.36 3kl8A1 ALA 160 HB3 0.07 -0.02 0.06 -0.04 1.41 1.48 3kl8A1 ILE 161 HG12 -0.05 -0.06 0.09 -0.04 1.49 1.43 3kl8A1 ILE 161 HG13 -0.13 -0.00 -0.34 -0.04 1.21 0.70 3kl8A1 ILE 161 HG23 -0.02 0.08 -0.23 -0.04 0.93 0.72 3kl8A1 ILE 161 H -0.01 0.40 0.35 -0.55 8.25 8.44 3kl8A1 ILE 161 HA -0.01 0.12 0.73 -0.75 4.18 4.26 3kl8A1 ILE 161 HB -0.02 -0.02 0.07 -0.04 1.89 1.88 3kl8A1 ILE 161 HD13 -0.07 -0.00 -0.08 -0.04 0.88 0.68 3kl8A1 GLU 162 H -0.01 0.12 0.16 -0.55 8.60 8.33 3kl8A1 GLU 162 HA -0.01 0.41 0.98 -0.75 4.29 4.92 3kl8A1 GLU 162 HB2 -0.01 0.02 0.02 -0.04 2.09 2.08 3kl8A1 GLU 162 HB3 -0.01 0.04 0.04 -0.04 1.99 2.01 3kl8A1 GLU 162 HG2 -0.00 -0.08 0.17 -0.04 2.34 2.39 3kl8A1 GLU 162 HG3 0.00 -0.03 0.07 -0.04 2.34 2.34 3kl8A1 VAL 163 HG13 -0.24 0.03 -0.40 -0.04 0.97 0.32 3kl8A1 VAL 163 HG23 -0.06 0.03 -0.19 -0.04 0.95 0.69 3kl8A1 VAL 163 H -0.02 0.78 0.42 -0.55 8.24 8.88 3kl8A1 VAL 163 HA 0.01 0.08 0.93 -0.75 4.13 4.40 3kl8A1 VAL 163 HB -0.07 -0.00 0.10 -0.04 2.12 2.10 3kl8A1 ASN 164 H 0.04 0.10 0.16 -0.55 8.53 8.29 3kl8A1 ASN 164 HA 0.01 0.22 0.83 -0.75 4.76 5.07 3kl8A1 ASN 164 HB2 0.02 -0.13 0.21 -0.04 2.88 2.93 3kl8A1 ASN 164 HB3 0.02 0.08 0.14 -0.04 2.79 2.98 3kl8A1 ASN 164 HD21 0.03 0.04 0.03 -0.04 7.03 7.08 3kl8A1 ASN 164 HD22 0.02 0.01 0.04 -0.04 7.74 7.77 3kl8A1 ASP 165 H 0.01 0.15 0.14 -0.55 8.40 8.15 3kl8A1 ASP 165 HA 0.00 0.11 0.46 -0.75 4.63 4.45 3kl8A1 ASP 165 HB2 0.01 0.01 0.13 -0.04 2.71 2.82 3kl8A1 ASP 165 HB3 0.01 0.04 0.11 -0.04 2.70 2.81 3kl8A1 SER 166 H 0.03 -0.03 -0.67 -0.55 8.46 7.25 3kl8A1 SER 166 HA 0.03 0.08 0.50 -0.75 4.49 4.36 3kl8A1 SER 166 HB2 0.04 0.00 0.00 -0.04 3.95 3.95 3kl8A1 SER 166 HB3 0.02 0.07 -0.02 -0.04 3.93 3.96 3kl8A1 GLU 167 H 0.04 0.10 0.13 -0.55 8.60 8.33 3kl8A1 GLU 167 HA 0.13 0.15 0.35 -0.75 4.29 4.16 3kl8A1 GLU 167 HB2 0.04 -0.03 0.03 -0.04 2.09 2.10 3kl8A1 GLU 167 HB3 0.07 0.05 -0.27 -0.04 1.99 1.80 3kl8A1 GLU 167 HG2 0.08 -0.04 -0.27 -0.04 2.34 2.07 3kl8A1 GLU 167 HG3 0.05 0.02 -0.02 -0.04 2.34 2.35 3kl8A1 ALA 168 H 0.12 0.41 0.28 -0.55 8.40 8.66 3kl8A1 ALA 168 HA -0.08 0.15 0.63 -0.75 4.34 4.28 3kl8A1 ALA 168 HB3 -0.52 -0.01 0.02 -0.04 1.41 0.86 3kl8A1 TRP 169 H -0.12 0.17 0.07 -0.55 7.97 7.54 3kl8A1 TRP 169 HA -0.45 0.26 1.04 -0.75 4.62 4.72 3kl8A1 TRP 169 HB2 -0.15 0.12 -0.06 -0.04 3.23 3.09 3kl8A1 TRP 169 HB3 -0.16 -0.07 0.19 -0.04 3.23 3.16 3kl8A1 TRP 169 HD1 -0.06 -0.05 0.12 -0.04 7.22 7.19 3kl8A1 TRP 169 HE1 0.02 -0.06 -0.04 -0.04 10.20 10.08 3kl8A1 TRP 169 HE3 -0.09 0.40 -0.07 -0.04 7.59 7.79 3kl8A1 TRP 169 HZ2 0.11 -0.10 -0.13 -0.04 7.44 7.28 3kl8A1 TRP 169 HZ3 0.21 -0.00 0.05 -0.04 7.13 7.35 3kl8A1 TRP 169 HH2 0.29 0.10 0.06 -0.04 7.19 7.60 3kl8A1 HIS 170 H -0.69 0.22 -0.12 -0.55 8.41 7.27 3kl8A1 HIS 170 HA -0.23 0.05 0.34 -0.75 4.63 4.03 3kl8A1 HIS 170 HB2 -0.06 0.04 0.14 -0.04 3.26 3.33 3kl8A1 HIS 170 HB3 -0.09 0.02 0.08 -0.04 3.20 3.17 3kl8A1 HIS 170 HD2 -0.05 0.03 -0.02 -0.04 6.97 6.89 3kl8A1 HIS 170 HE1 -0.06 0.00 0.17 -0.04 7.75 7.82 3kl8A1 GLY 171 H -0.74 0.53 0.06 -0.55 8.43 7.73 3kl8A1 GLY 171 HA2 -0.20 -0.00 0.32 -0.51 4.01 3.61 3kl8A1 GLY 171 HA3 -0.15 0.07 0.42 -0.51 4.01 3.83 3kl8A1 PHE 172 H 0.07 0.16 0.07 -0.55 8.34 8.09 3kl8A1 PHE 172 HA -0.19 0.18 0.84 -0.75 4.62 4.70 3kl8A1 PHE 172 HB2 0.39 0.09 -0.09 -0.04 3.15 3.51 3kl8A1 PHE 172 HB3 0.19 -0.07 0.11 -0.04 3.06 3.25 3kl8A1 PHE 172 HD2 0.21 0.07 -0.00 -0.04 7.28 7.51 3kl8A1 PHE 172 HE2 0.06 -0.03 -0.11 -0.04 7.38 7.26 3kl8A1 PHE 172 HZ -0.03 -0.06 -0.09 -0.04 7.32 7.09 3kl8A1 ALA 173 H -0.35 0.35 0.10 -0.55 8.40 7.96 3kl8A1 ALA 173 HA -0.33 0.11 0.56 -0.75 4.34 3.93 3kl8A1 ALA 173 HB3 -0.09 0.02 -0.09 -0.04 1.41 1.22 3kl8A1 GLY 174 H -0.12 0.20 0.13 -0.55 8.43 8.09 3kl8A1 GLY 174 HA2 -0.06 -0.01 0.18 -0.51 4.01 3.61 3kl8A1 GLY 174 HA3 -0.10 0.22 0.63 -0.51 4.01 4.25 3kl8A1 THR 175 HG23 0.18 0.03 -0.15 -0.04 1.22 1.23 3kl8A1 THR 175 H 0.05 0.19 0.05 -0.55 8.28 8.02 3kl8A1 THR 175 HA 0.06 0.23 0.78 -0.75 4.39 4.71 3kl8A1 THR 175 HB 0.27 -0.02 0.00 -0.04 4.32 4.53 3kl8A1 PRO 176 HA 0.01 -0.01 0.41 -0.51 4.44 4.34 3kl8A1 PRO 176 HB2 -0.06 0.04 0.14 -0.04 2.28 2.36 3kl8A1 PRO 176 HB3 -0.11 0.02 0.08 -0.04 2.02 1.97 3kl8A1 PRO 176 HG2 0.05 0.03 0.12 -0.04 2.03 2.19 3kl8A1 PRO 176 HG3 0.10 0.08 0.09 -0.04 2.03 2.27 3kl8A1 PRO 176 HD2 0.07 0.09 0.18 -0.04 3.68 3.98 3kl8A1 PRO 176 HD3 0.05 0.24 0.34 -0.04 3.65 4.24 3kl8A1 GLY 177 H 0.01 0.05 0.18 -0.55 8.43 8.13 3kl8A1 GLY 177 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 3kl8A1 GLY 177 HA3 -0.16 0.18 0.67 -0.51 4.01 4.19 3kl8A1 TYR 178 H 0.17 0.44 0.08 -0.55 8.29 8.42 3kl8A1 TYR 178 HA 0.24 0.23 0.89 -0.75 4.56 5.16 3kl8A1 TYR 178 HB2 0.08 -0.02 0.06 -0.04 3.06 3.14 3kl8A1 TYR 178 HB3 0.11 0.03 0.18 -0.04 2.98 3.27 3kl8A1 TYR 178 HD2 0.05 0.02 -0.04 -0.04 7.15 7.14 3kl8A1 TYR 178 HE2 0.05 -0.01 -0.08 -0.04 6.85 6.77 3kl8A1 LEU 179 H 0.17 -0.15 0.10 -0.55 8.37 7.95 3kl8A1 LEU 179 HA 0.07 0.05 0.32 -0.75 4.35 4.04 3kl8A1 LEU 179 HB2 0.12 -0.14 -0.01 -0.04 1.64 1.57 3kl8A1 LEU 179 HB3 0.06 0.08 -0.11 -0.04 1.64 1.63 3kl8A1 LEU 179 HG 0.05 0.10 -0.38 -0.04 1.64 1.38 3kl8A1 LEU 179 HD13 0.06 -0.00 -0.28 -0.04 0.93 0.67 3kl8A1 LEU 179 HD23 -0.12 0.02 -0.15 -0.04 0.89 0.59 3kl8A1 SER 180 H -0.12 0.05 0.17 -0.55 8.46 8.01 3kl8A1 SER 180 HA -1.31 0.32 0.61 -0.75 4.49 3.36 3kl8A1 SER 180 HB2 -0.37 -0.08 0.05 -0.04 3.95 3.51 3kl8A1 SER 180 HB3 -0.26 0.15 0.16 -0.04 3.93 3.94 3kl8A1 PRO 181 HA -0.23 0.04 0.40 -0.51 4.44 4.13 3kl8A1 PRO 181 HB2 -0.29 0.05 0.14 -0.04 2.28 2.14 3kl8A1 PRO 181 HB3 -0.24 0.14 0.10 -0.04 2.02 1.97 3kl8A1 PRO 181 HG2 -0.77 0.11 0.06 -0.04 2.03 1.39 3kl8A1 PRO 181 HG3 -0.66 0.17 -0.08 -0.04 2.03 1.41 3kl8A1 PRO 181 HD2 -1.42 0.12 0.19 -0.04 3.68 2.52 3kl8A1 PRO 181 HD3 -2.48 0.23 0.14 -0.04 3.65 1.50 3kl8A1 GLU 182 H -0.19 0.22 -0.08 -0.55 8.60 8.01 3kl8A1 GLU 182 HA 0.03 0.07 0.26 -0.75 4.29 3.90 3kl8A1 GLU 182 HB2 0.14 0.13 -0.06 -0.04 2.09 2.26 3kl8A1 GLU 182 HB3 0.02 0.06 0.11 -0.04 1.99 2.13 3kl8A1 GLU 182 HG2 0.04 -0.03 -0.17 -0.04 2.34 2.14 3kl8A1 GLU 182 HG3 0.15 -0.04 -0.06 -0.04 2.34 2.34 3kl8A1 VAL 183 HG13 0.17 0.03 0.01 -0.04 0.97 1.13 3kl8A1 VAL 183 HG23 -0.31 -0.02 -0.04 -0.04 0.95 0.55 3kl8A1 VAL 183 H 0.01 0.18 -0.58 -0.55 8.24 7.29 3kl8A1 VAL 183 HA 0.62 0.22 0.61 -0.75 4.13 4.82 3kl8A1 VAL 183 HB 0.03 0.05 0.03 -0.04 2.12 2.19 3kl8A1 LEU 184 H 0.08 0.43 -0.03 -0.55 8.37 8.31 3kl8A1 LEU 184 HA 0.22 0.07 0.58 -0.75 4.35 4.47 3kl8A1 LEU 184 HB2 0.02 0.11 0.09 -0.04 1.64 1.82 3kl8A1 LEU 184 HB3 0.05 -0.06 0.06 -0.04 1.64 1.64 3kl8A1 LEU 184 HG 0.06 0.24 -0.13 -0.04 1.64 1.76 3kl8A1 LEU 184 HD13 0.23 -0.03 -0.03 -0.04 0.93 1.06 3kl8A1 LEU 184 HD23 0.32 -0.04 -0.16 -0.04 0.89 0.97 3kl8A1 LYS 185 H 0.06 0.41 -0.22 -0.55 8.42 8.12 3kl8A1 LYS 185 HA -0.05 0.11 0.56 -0.75 4.32 4.19 3kl8A1 LYS 185 HB2 0.01 -0.01 -0.00 -0.04 1.87 1.82 3kl8A1 LYS 185 HB3 -0.04 -0.02 0.11 -0.04 1.79 1.80 3kl8A1 LYS 185 HG2 -0.04 -0.02 -0.06 -0.04 1.46 1.30 3kl8A1 LYS 185 HG3 -0.03 0.24 -0.04 -0.04 1.46 1.58 3kl8A1 LYS 185 HD2 -0.03 -0.05 -0.13 -0.04 1.69 1.44 3kl8A1 LYS 185 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.54 3kl8A1 LYS 185 HE2 -0.05 -0.02 -0.04 -0.04 2.99 2.84 3kl8A1 LYS 185 HE3 -0.08 -0.01 -0.04 -0.04 2.99 2.83 3kl8A1 LYS 186 H 0.10 0.21 -1.00 -0.55 8.42 7.17 3kl8A1 LYS 186 HA -0.48 0.09 0.23 -0.75 4.32 3.41 3kl8A1 LYS 186 HB2 -0.47 0.04 0.07 -0.04 1.87 1.47 3kl8A1 LYS 186 HB3 -1.07 -0.07 0.11 -0.04 1.79 0.72 3kl8A1 LYS 186 HG2 -0.20 0.00 -0.49 -0.04 1.46 0.73 3kl8A1 LYS 186 HG3 -0.30 -0.08 -0.11 -0.04 1.46 0.93 3kl8A1 LYS 186 HD2 -0.29 -0.07 -0.01 -0.04 1.69 1.27 3kl8A1 LYS 186 HD3 -0.05 0.17 -0.02 -0.04 1.68 1.74 3kl8A1 LYS 186 HE2 -0.19 0.13 -0.01 -0.04 2.99 2.88 3kl8A1 LYS 186 HE3 -0.24 -0.09 -0.02 -0.04 2.99 2.59 3kl8A1 ASP 187 H 0.12 0.12 -0.57 -0.55 8.40 7.52 3kl8A1 ASP 187 HA -0.03 0.06 0.56 -0.75 4.63 4.47 3kl8A1 ASP 187 HB2 0.12 0.04 0.07 -0.04 2.71 2.90 3kl8A1 ASP 187 HB3 0.07 0.04 0.12 -0.04 2.70 2.89 3kl8A1 PRO 188 HA 0.11 0.27 0.58 -0.51 4.44 4.89 3kl8A1 PRO 188 HB2 0.05 -0.08 -0.18 -0.04 2.28 2.03 3kl8A1 PRO 188 HB3 0.02 -0.07 -0.25 -0.04 2.02 1.68 3kl8A1 PRO 188 HG2 0.02 -0.01 0.01 -0.04 2.03 2.01 3kl8A1 PRO 188 HG3 0.01 0.03 -0.03 -0.04 2.03 2.00 3kl8A1 PRO 188 HD2 0.05 0.04 0.19 -0.04 3.68 3.91 3kl8A1 PRO 188 HD3 0.01 0.12 0.18 -0.04 3.65 3.92 3kl8A1 TYR 189 H -0.26 0.53 0.38 -0.55 8.29 8.39 3kl8A1 TYR 189 HA 0.08 0.12 0.75 -0.75 4.56 4.76 3kl8A1 TYR 189 HB2 0.04 -0.10 0.07 -0.04 3.06 3.02 3kl8A1 TYR 189 HB3 0.09 0.04 -0.28 -0.04 2.98 2.79 3kl8A1 TYR 189 HD2 0.07 0.05 -0.41 -0.04 7.15 6.82 3kl8A1 TYR 189 HE2 -0.31 0.07 -0.05 -0.04 6.85 6.51 3kl8A1 SER 190 H 0.20 0.11 0.05 -0.55 8.46 8.28 3kl8A1 SER 190 HA 0.10 0.21 0.52 -0.75 4.49 4.57 3kl8A1 SER 190 HB2 0.08 0.04 -0.29 -0.04 3.95 3.75 3kl8A1 SER 190 HB3 0.04 -0.00 0.02 -0.04 3.93 3.94 3kl8A1 LYS 191 H -0.08 0.23 0.08 -0.55 8.42 8.09 3kl8A1 LYS 191 HA -0.25 0.04 0.33 -0.75 4.32 3.69 3kl8A1 LYS 191 HB2 -0.23 0.06 0.12 -0.04 1.87 1.78 3kl8A1 LYS 191 HB3 -0.93 -0.06 0.05 -0.04 1.79 0.81 3kl8A1 LYS 191 HG2 -0.37 0.06 -0.01 -0.04 1.46 1.10 3kl8A1 LYS 191 HG3 -0.16 0.02 0.03 -0.04 1.46 1.31 3kl8A1 LYS 191 HD2 -0.08 0.02 -0.00 -0.04 1.69 1.59 3kl8A1 LYS 191 HD3 -0.16 -0.07 0.00 -0.04 1.68 1.42 3kl8A1 LYS 191 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 3kl8A1 LYS 191 HE3 -0.03 0.05 -0.06 -0.04 2.99 2.91 3kl8A1 PRO 192 HA 0.05 -0.03 0.23 -0.51 4.44 4.18 3kl8A1 PRO 192 HB2 0.07 0.00 -0.01 -0.04 2.28 2.31 3kl8A1 PRO 192 HB3 0.09 0.22 0.11 -0.04 2.02 2.40 3kl8A1 PRO 192 HG2 0.04 0.09 -0.03 -0.04 2.03 2.09 3kl8A1 PRO 192 HG3 0.02 0.07 0.02 -0.04 2.03 2.10 3kl8A1 PRO 192 HD2 0.03 -0.01 -0.24 -0.04 3.68 3.42 3kl8A1 PRO 192 HD3 -0.04 0.05 0.04 -0.04 3.65 3.66 3kl8A1 VAL 193 HG13 -0.36 0.02 0.04 -0.04 0.97 0.64 3kl8A1 VAL 193 HG23 -0.11 0.05 -0.06 -0.04 0.95 0.79 3kl8A1 VAL 193 H -0.00 0.47 -0.42 -0.55 8.24 7.73 3kl8A1 VAL 193 HA 0.03 0.06 0.51 -0.75 4.13 3.97 3kl8A1 VAL 193 HB -0.16 -0.02 0.12 -0.04 2.12 2.01 3kl8A1 ASP 194 H 0.09 0.58 -0.07 -0.55 8.40 8.45 3kl8A1 ASP 194 HA 0.10 0.09 0.62 -0.75 4.63 4.69 3kl8A1 ASP 194 HB2 0.32 0.15 0.19 -0.04 2.71 3.33 3kl8A1 ASP 194 HB3 0.12 0.00 0.01 -0.04 2.70 2.79 3kl8A1 ILE 195 HG12 0.14 -0.10 0.08 -0.04 1.49 1.57 3kl8A1 ILE 195 HG13 0.11 0.18 0.11 -0.04 1.21 1.58 3kl8A1 ILE 195 HG23 0.08 0.10 0.01 -0.04 0.93 1.07 3kl8A1 ILE 195 H 0.16 0.14 -0.01 -0.55 8.25 8.00 3kl8A1 ILE 195 HA 0.09 -0.04 0.46 -0.75 4.18 3.93 3kl8A1 ILE 195 HB 0.15 0.20 0.08 -0.04 1.89 2.27 3kl8A1 ILE 195 HD13 0.16 -0.06 -0.06 -0.04 0.88 0.88 3kl8A1 TRP 196 H 0.30 0.26 -0.53 -0.55 7.97 7.46 3kl8A1 TRP 196 HA 0.07 0.28 0.44 -0.75 4.62 4.65 3kl8A1 TRP 196 HB2 0.06 0.02 0.12 -0.04 3.23 3.39 3kl8A1 TRP 196 HB3 0.05 0.11 0.15 -0.04 3.23 3.50 3kl8A1 TRP 196 HD1 0.13 0.30 -0.30 -0.04 7.22 7.30 3kl8A1 TRP 196 HE1 0.30 0.03 -0.17 -0.04 10.20 10.32 3kl8A1 TRP 196 HE3 0.09 0.17 0.00 -0.04 7.59 7.81 3kl8A1 TRP 196 HZ2 0.16 -0.03 -0.07 -0.04 7.44 7.46 3kl8A1 TRP 196 HZ3 0.12 0.01 -0.85 -0.04 7.13 6.37 3kl8A1 TRP 196 HH2 0.19 0.04 -0.08 -0.04 7.19 7.30 3kl8A1 ALA 197 H 0.26 0.27 -0.05 -0.55 8.40 8.33 3kl8A1 ALA 197 HA 0.22 0.07 0.43 -0.75 4.34 4.31 3kl8A1 ALA 197 HB3 0.07 0.05 0.19 -0.04 1.41 1.68 3kl8A1 CYS 198 H 0.03 0.48 -0.29 -0.55 8.50 8.17 3kl8A1 CYS 198 HA -0.03 -0.08 0.29 -0.75 4.58 4.01 3kl8A1 CYS 198 HB2 0.01 0.23 0.16 -0.04 2.97 3.33 3kl8A1 CYS 198 HB3 -0.00 -0.05 -0.03 -0.04 2.97 2.84 3kl8A1 GLY 199 H -0.12 0.57 -0.15 -0.55 8.43 8.18 3kl8A1 GLY 199 HA2 -0.13 -0.08 0.24 -0.51 4.01 3.53 3kl8A1 GLY 199 HA3 -0.30 0.11 0.22 -0.51 4.01 3.53 3kl8A1 VAL 200 HG13 -0.12 -0.03 0.04 -0.04 0.97 0.82 3kl8A1 VAL 200 HG23 -0.11 0.07 0.09 -0.04 0.95 0.96 3kl8A1 VAL 200 H -0.21 0.46 -0.43 -0.55 8.24 7.52 3kl8A1 VAL 200 HA -0.28 0.01 0.47 -0.75 4.13 3.57 3kl8A1 VAL 200 HB 0.24 0.05 0.18 -0.04 2.12 2.55 3kl8A1 ILE 201 HG12 -0.03 -0.11 -0.03 -0.04 1.49 1.28 3kl8A1 ILE 201 HG13 0.03 0.15 0.02 -0.04 1.21 1.37 3kl8A1 ILE 201 HG23 -0.05 -0.03 -0.19 -0.04 0.93 0.62 3kl8A1 ILE 201 H 0.02 0.60 0.04 -0.55 8.25 8.36 3kl8A1 ILE 201 HA 0.07 -0.03 0.40 -0.75 4.18 3.87 3kl8A1 ILE 201 HB -0.02 0.08 0.21 -0.04 1.89 2.12 3kl8A1 ILE 201 HD13 -0.14 -0.04 -0.28 -0.04 0.88 0.39 3kl8A1 LEU 202 H -0.01 0.54 0.06 -0.55 8.37 8.42 3kl8A1 LEU 202 HA 0.01 -0.07 0.33 -0.75 4.35 3.86 3kl8A1 LEU 202 HB2 0.04 -0.07 -0.00 -0.04 1.64 1.56 3kl8A1 LEU 202 HB3 -0.01 0.10 -0.08 -0.04 1.64 1.60 3kl8A1 LEU 202 HG -0.02 0.07 -0.38 -0.04 1.64 1.26 3kl8A1 LEU 202 HD13 0.11 -0.03 -0.04 -0.04 0.93 0.93 3kl8A1 LEU 202 HD23 -0.09 0.00 -0.15 -0.04 0.89 0.61 3kl8A1 TYR 203 H 0.07 0.39 -0.82 -0.55 8.29 7.38 3kl8A1 TYR 203 HA 0.12 -0.05 0.47 -0.75 4.56 4.34 3kl8A1 TYR 203 HB2 -0.20 0.08 0.14 -0.04 3.06 3.04 3kl8A1 TYR 203 HB3 -0.14 0.20 0.24 -0.04 2.98 3.24 3kl8A1 TYR 203 HD2 -0.08 -0.00 -0.11 -0.04 7.15 6.92 3kl8A1 TYR 203 HE2 -0.02 0.07 -0.34 -0.04 6.85 6.53 3kl8A1 ILE 204 HG12 0.08 -0.06 -0.33 -0.04 1.49 1.14 3kl8A1 ILE 204 HG13 0.15 0.17 0.09 -0.04 1.21 1.57 3kl8A1 ILE 204 HG23 -0.08 -0.04 -0.28 -0.04 0.93 0.49 3kl8A1 ILE 204 H 0.08 0.53 0.09 -0.55 8.25 8.40 3kl8A1 ILE 204 HA -0.08 0.23 0.39 -0.75 4.18 3.97 3kl8A1 ILE 204 HB -0.01 0.02 0.20 -0.04 1.89 2.06 3kl8A1 ILE 204 HD13 0.15 -0.06 -0.11 -0.04 0.88 0.82 3kl8A1 LEU 205 H -0.11 0.56 -0.08 -0.55 8.37 8.19 3kl8A1 LEU 205 HA -0.31 -0.04 0.30 -0.75 4.35 3.55 3kl8A1 LEU 205 HB2 -0.06 0.15 0.04 -0.04 1.64 1.73 3kl8A1 LEU 205 HB3 -0.16 -0.10 -0.06 -0.04 1.64 1.28 3kl8A1 LEU 205 HG -0.13 0.13 -0.20 -0.04 1.64 1.40 3kl8A1 LEU 205 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.75 3kl8A1 LEU 205 HD23 -0.59 -0.02 -0.08 -0.04 0.89 0.15 3kl8A1 LEU 206 H -0.15 0.39 -0.34 -0.55 8.37 7.73 3kl8A1 LEU 206 HA -0.08 0.07 0.32 -0.75 4.35 3.90 3kl8A1 LEU 206 HB2 -0.48 0.15 0.06 -0.04 1.64 1.33 3kl8A1 LEU 206 HB3 -0.56 -0.08 0.03 -0.04 1.64 0.99 3kl8A1 LEU 206 HG -0.00 0.09 0.02 -0.04 1.64 1.70 3kl8A1 LEU 206 HD13 -0.07 -0.02 -0.07 -0.04 0.93 0.73 3kl8A1 LEU 206 HD23 0.16 -0.03 -0.10 -0.04 0.89 0.88 3kl8A1 VAL 207 HG13 -1.43 -0.04 -0.22 -0.04 0.97 -0.76 3kl8A1 VAL 207 HG23 -0.74 0.03 -0.03 -0.04 0.95 0.17 3kl8A1 VAL 207 H -0.42 0.34 -0.21 -0.55 8.24 7.40 3kl8A1 VAL 207 HA -0.74 0.20 1.03 -0.75 4.13 3.87 3kl8A1 VAL 207 HB -1.22 -0.09 0.07 -0.04 2.12 0.85 3kl8A1 GLY 208 H -0.29 1.14 0.35 -0.55 8.43 9.10 3kl8A1 GLY 208 HA2 -0.14 -0.09 0.33 -0.51 4.01 3.60 3kl8A1 GLY 208 HA3 -0.12 0.28 0.37 -0.51 4.01 4.03 3kl8A1 TYR 209 H -0.57 0.13 -0.45 -0.55 8.29 6.85 3kl8A1 TYR 209 HA -0.08 0.12 0.63 -0.75 4.56 4.48 3kl8A1 TYR 209 HB2 -0.05 0.03 0.08 -0.04 3.06 3.08 3kl8A1 TYR 209 HB3 -0.08 -0.02 0.05 -0.04 2.98 2.90 3kl8A1 TYR 209 HD2 0.12 0.08 -0.31 -0.04 7.15 6.99 3kl8A1 TYR 209 HE2 0.27 -0.03 -0.05 -0.04 6.85 7.00 3kl8A1 PRO 210 HA 0.18 0.15 0.48 -0.51 4.44 4.74 3kl8A1 PRO 210 HB2 0.10 0.05 -0.23 -0.04 2.28 2.17 3kl8A1 PRO 210 HB3 0.00 0.03 0.06 -0.04 2.02 2.06 3kl8A1 PRO 210 HG2 -0.14 -0.00 -0.01 -0.04 2.03 1.83 3kl8A1 PRO 210 HG3 -0.01 0.01 -0.02 -0.04 2.03 1.97 3kl8A1 PRO 210 HD2 -0.05 0.08 0.10 -0.04 3.68 3.77 3kl8A1 PRO 210 HD3 -0.02 0.13 0.16 -0.04 3.65 3.88 3kl8A1 PRO 211 HA -0.48 0.13 0.61 -0.51 4.44 4.18 3kl8A1 PRO 211 HB2 -1.77 0.03 -0.05 -0.04 2.28 0.46 3kl8A1 PRO 211 HB3 -1.72 0.03 0.05 -0.04 2.02 0.34 3kl8A1 PRO 211 HG2 -0.76 0.03 0.12 -0.04 2.03 1.37 3kl8A1 PRO 211 HG3 -0.58 0.11 0.14 -0.04 2.03 1.66 3kl8A1 PRO 211 HD2 -0.26 0.07 0.24 -0.04 3.68 3.69 3kl8A1 PRO 211 HD3 -0.01 0.15 0.26 -0.04 3.65 4.00 3kl8A1 PHE 212 H -0.37 0.20 0.06 -0.55 8.34 7.68 3kl8A1 PHE 212 HA 0.07 0.22 0.87 -0.75 4.62 5.03 3kl8A1 PHE 212 HB2 0.05 0.02 0.05 -0.04 3.15 3.23 3kl8A1 PHE 212 HB3 0.06 -0.07 -0.09 -0.04 3.06 2.91 3kl8A1 PHE 212 HD2 0.14 0.17 -0.18 -0.04 7.28 7.37 3kl8A1 PHE 212 HE2 0.42 0.02 -0.33 -0.04 7.38 7.45 3kl8A1 PHE 212 HZ 0.24 0.05 -0.14 -0.04 7.32 7.43 3kl8A1 TRP 213 H 0.27 0.29 0.03 -0.55 7.97 8.01 3kl8A1 TRP 213 HA 0.02 0.01 0.44 -0.75 4.62 4.32 3kl8A1 TRP 213 HB2 0.01 0.18 -0.16 -0.04 3.23 3.22 3kl8A1 TRP 213 HB3 0.02 0.03 -0.17 -0.04 3.23 3.06 3kl8A1 TRP 213 HD1 -0.01 0.03 0.02 -0.04 7.22 7.23 3kl8A1 TRP 213 HE1 0.02 -0.02 -0.07 -0.04 10.20 10.08 3kl8A1 TRP 213 HE3 0.00 0.05 -0.20 -0.04 7.59 7.40 3kl8A1 TRP 213 HZ2 0.02 0.00 -0.10 -0.04 7.44 7.32 3kl8A1 TRP 213 HZ3 0.00 -0.00 -0.07 -0.04 7.13 7.02 3kl8A1 TRP 213 HH2 0.01 -0.02 -0.06 -0.04 7.19 7.08 3kl8A1 ASP 214 H -0.63 0.24 0.07 -0.55 8.40 7.54 3kl8A1 ASP 214 HA -1.13 0.17 0.16 -0.75 4.63 3.07 3kl8A1 ASP 214 HB2 -0.22 0.20 0.03 -0.04 2.71 2.67 3kl8A1 ASP 214 HB3 -0.29 -0.01 -0.14 -0.04 2.70 2.22 3kl8A1 GLU 215 H -0.64 0.17 0.09 -0.55 8.60 7.67 3kl8A1 GLU 215 HA -0.38 0.13 0.41 -0.75 4.29 3.69 3kl8A1 GLU 215 HB2 -0.17 -0.06 0.10 -0.04 2.09 1.93 3kl8A1 GLU 215 HB3 -0.09 0.03 0.02 -0.04 1.99 1.91 3kl8A1 GLU 215 HG2 -0.32 -0.02 0.06 -0.04 2.34 2.02 3kl8A1 GLU 215 HG3 -0.04 0.03 0.04 -0.04 2.34 2.33 3kl8A1 ASP 216 H -0.22 0.06 -0.13 -0.55 8.40 7.57 3kl8A1 ASP 216 HA -0.05 0.18 0.78 -0.75 4.63 4.79 3kl8A1 ASP 216 HB2 -0.05 0.10 0.06 -0.04 2.71 2.78 3kl8A1 ASP 216 HB3 -0.05 -0.05 0.13 -0.04 2.70 2.68 3kl8A1 GLN 217 H -0.00 0.24 0.16 -0.55 8.47 8.33 3kl8A1 GLN 217 HA -0.19 0.14 0.28 -0.75 4.36 3.83 3kl8A1 GLN 217 HB2 0.02 0.06 0.18 -0.04 2.15 2.37 3kl8A1 GLN 217 HB3 0.00 -0.02 0.08 -0.04 2.02 2.04 3kl8A1 GLN 217 HG2 0.33 0.00 -0.03 -0.04 2.40 2.67 3kl8A1 GLN 217 HG3 -0.22 0.01 0.07 -0.04 2.39 2.21 3kl8A1 GLN 217 HE21 0.12 0.03 0.03 -0.04 6.97 7.11 3kl8A1 GLN 217 HE22 0.27 -0.01 0.01 -0.04 7.69 7.93 3kl8A1 HIS 218 H 0.24 0.07 -0.23 -0.55 8.41 7.94 3kl8A1 HIS 218 HA 0.33 0.11 0.41 -0.75 4.63 4.72 3kl8A1 HIS 218 HB2 0.03 -0.04 0.03 -0.04 3.26 3.25 3kl8A1 HIS 218 HB3 0.04 0.08 -0.03 -0.04 3.20 3.25 3kl8A1 HIS 218 HD2 -0.03 0.06 -0.02 -0.04 6.97 6.93 3kl8A1 HIS 218 HE1 0.04 0.03 -0.00 -0.04 7.75 7.78 3kl8A1 ARG 219 H 0.06 0.02 -0.15 -0.55 8.46 7.84 3kl8A1 ARG 219 HA 0.01 0.07 0.47 -0.75 4.34 4.14 3kl8A1 ARG 219 HB2 -0.10 0.13 0.06 -0.04 1.90 1.94 3kl8A1 ARG 219 HB3 -0.06 0.05 0.02 -0.04 1.80 1.77 3kl8A1 ARG 219 HG2 -0.00 -0.09 0.06 -0.04 1.67 1.60 3kl8A1 ARG 219 HG3 -0.05 -0.07 0.06 -0.04 1.67 1.57 3kl8A1 ARG 219 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 3kl8A1 ARG 219 HD3 -0.02 0.01 0.02 -0.04 3.22 3.18 3kl8A1 LEU 220 H -0.10 0.37 -0.61 -0.55 8.37 7.48 3kl8A1 LEU 220 HA -0.10 0.04 0.33 -0.75 4.35 3.86 3kl8A1 LEU 220 HB2 -0.27 -0.04 -0.03 -0.04 1.64 1.26 3kl8A1 LEU 220 HB3 -0.36 0.32 0.20 -0.04 1.64 1.76 3kl8A1 LEU 220 HG -0.24 -0.02 -0.30 -0.04 1.64 1.04 3kl8A1 LEU 220 HD13 -0.01 -0.04 -0.24 -0.04 0.93 0.60 3kl8A1 LEU 220 HD23 -0.26 0.01 -0.14 -0.04 0.89 0.46 3kl8A1 TYR 221 H -0.24 0.52 0.15 -0.55 8.29 8.16 3kl8A1 TYR 221 HA -0.04 -0.00 0.29 -0.75 4.56 4.05 3kl8A1 TYR 221 HB2 -0.05 0.04 0.05 -0.04 3.06 3.05 3kl8A1 TYR 221 HB3 -0.03 0.02 0.00 -0.04 2.98 2.94 3kl8A1 TYR 221 HD2 -0.11 -0.04 -0.10 -0.04 7.15 6.85 3kl8A1 TYR 221 HE2 -0.09 -0.06 -0.10 -0.04 6.85 6.55 3kl8A1 ALA 222 H 0.08 0.40 -0.69 -0.55 8.40 7.64 3kl8A1 ALA 222 HA 0.01 0.00 0.41 -0.75 4.34 4.02 3kl8A1 ALA 222 HB3 0.01 0.06 0.04 -0.04 1.41 1.48 3kl8A1 GLN 223 H -0.03 0.43 0.00 -0.55 8.47 8.33 3kl8A1 GLN 223 HA -0.05 -0.01 0.41 -0.75 4.36 3.96 3kl8A1 GLN 223 HB2 -0.01 0.06 0.19 -0.04 2.15 2.34 3kl8A1 GLN 223 HB3 -0.02 -0.01 0.14 -0.04 2.02 2.09 3kl8A1 GLN 223 HG2 0.07 0.08 0.02 -0.04 2.40 2.54 3kl8A1 GLN 223 HG3 0.04 -0.06 0.11 -0.04 2.39 2.43 3kl8A1 GLN 223 HE21 0.20 -0.06 0.17 -0.04 6.97 7.25 3kl8A1 GLN 223 HE22 0.24 0.43 0.21 -0.04 7.69 8.53 3kl8A1 ILE 224 HG12 -0.17 0.07 -0.10 -0.04 1.49 1.24 3kl8A1 ILE 224 HG13 -0.11 0.00 -0.18 -0.04 1.21 0.88 3kl8A1 ILE 224 HG23 -0.16 0.02 -0.34 -0.04 0.93 0.41 3kl8A1 ILE 224 H -0.16 0.48 -0.21 -0.55 8.25 7.81 3kl8A1 ILE 224 HA -0.98 0.06 0.35 -0.75 4.18 2.85 3kl8A1 ILE 224 HB -0.09 0.02 0.07 -0.04 1.89 1.85 3kl8A1 ILE 224 HD13 0.04 0.01 -0.18 -0.04 0.88 0.72 3kl8A1 LYS 225 H -0.09 0.63 0.01 -0.55 8.42 8.41 3kl8A1 LYS 225 HA -0.14 -0.09 0.37 -0.75 4.32 3.70 3kl8A1 LYS 225 HB2 -0.04 0.17 0.18 -0.04 1.87 2.14 3kl8A1 LYS 225 HB3 -0.05 -0.03 -0.07 -0.04 1.79 1.59 3kl8A1 LYS 225 HG2 -0.06 -0.04 0.02 -0.04 1.46 1.35 3kl8A1 LYS 225 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.40 3kl8A1 LYS 225 HD2 -0.04 -0.02 -0.09 -0.04 1.69 1.50 3kl8A1 LYS 225 HD3 -0.03 0.02 -0.31 -0.04 1.68 1.32 3kl8A1 LYS 225 HE2 0.01 -0.04 -0.16 -0.04 2.99 2.76 3kl8A1 LYS 225 HE3 -0.00 0.02 -0.11 -0.04 2.99 2.86 3kl8A1 ALA 226 H -0.09 0.44 -0.54 -0.55 8.40 7.66 3kl8A1 ALA 226 HA -0.05 -0.03 0.39 -0.75 4.34 3.90 3kl8A1 ALA 226 HB3 -0.05 0.00 0.07 -0.04 1.41 1.40 3kl8A1 GLY 227 H -0.12 0.51 -0.15 -0.55 8.43 8.13 3kl8A1 GLY 227 HA2 0.18 0.04 0.30 -0.51 4.01 4.03 3kl8A1 GLY 227 HA3 0.05 0.04 0.74 -0.51 4.01 4.33 3kl8A1 ALA 228 H -0.07 0.59 0.12 -0.55 8.40 8.49 3kl8A1 ALA 228 HA -0.06 0.09 0.40 -0.75 4.34 4.01 3kl8A1 ALA 228 HB3 -0.00 -0.03 0.12 -0.04 1.41 1.45 3kl8A1 TYR 229 H -0.31 0.43 0.29 -0.55 8.29 8.15 3kl8A1 TYR 229 HA -0.01 0.19 0.72 -0.75 4.56 4.71 3kl8A1 TYR 229 HB2 -0.39 0.02 0.08 -0.04 3.06 2.73 3kl8A1 TYR 229 HB3 0.11 0.00 -0.30 -0.04 2.98 2.75 3kl8A1 TYR 229 HD2 -0.09 -0.00 -0.42 -0.04 7.15 6.60 3kl8A1 TYR 229 HE2 -0.34 0.04 -0.08 -0.04 6.85 6.44 3kl8A1 ASP 230 H 0.03 0.30 0.20 -0.55 8.40 8.38 3kl8A1 ASP 230 HA -0.34 0.17 0.72 -0.75 4.63 4.43 3kl8A1 ASP 230 HB2 -0.09 -0.12 0.05 -0.04 2.71 2.50 3kl8A1 ASP 230 HB3 -0.12 0.09 -0.14 -0.04 2.70 2.49 3kl8A1 TYR 231 H -0.15 0.13 0.03 -0.55 8.29 7.75 3kl8A1 TYR 231 HA -0.94 0.27 0.87 -0.75 4.56 4.01 3kl8A1 TYR 231 HB2 -0.15 -0.04 0.14 -0.04 3.06 2.97 3kl8A1 TYR 231 HB3 -0.22 0.01 0.06 -0.04 2.98 2.79 3kl8A1 TYR 231 HD2 -0.68 0.12 -0.10 -0.04 7.15 6.45 3kl8A1 TYR 231 HE2 -0.25 -0.00 -0.09 -0.04 6.85 6.47 3kl8A1 PRO 232 HA 0.14 -0.03 0.36 -0.51 4.44 4.40 3kl8A1 PRO 232 HB2 0.32 -0.00 -0.01 -0.04 2.28 2.54 3kl8A1 PRO 232 HB3 0.13 0.05 0.05 -0.04 2.02 2.20 3kl8A1 PRO 232 HG2 0.15 0.10 0.02 -0.04 2.03 2.26 3kl8A1 PRO 232 HG3 0.09 0.00 -0.03 -0.04 2.03 2.06 3kl8A1 PRO 232 HD2 0.37 0.14 0.13 -0.04 3.68 4.28 3kl8A1 PRO 232 HD3 0.09 0.29 -0.64 -0.04 3.65 3.35 3kl8A1 SER 233 H 0.12 0.11 0.19 -0.55 8.46 8.33 3kl8A1 SER 233 HA 0.15 -0.00 0.67 -0.75 4.49 4.56 3kl8A1 SER 233 HB2 0.07 0.01 0.09 -0.04 3.95 4.08 3kl8A1 SER 233 HB3 0.07 0.01 0.11 -0.04 3.93 4.08 3kl8A1 PRO 234 HA 0.06 0.03 0.39 -0.51 4.44 4.41 3kl8A1 PRO 234 HB2 -0.00 0.08 -0.06 -0.04 2.28 2.26 3kl8A1 PRO 234 HB3 0.02 0.03 0.09 -0.04 2.02 2.11 3kl8A1 PRO 234 HG2 0.00 0.06 0.06 -0.04 2.03 2.12 3kl8A1 PRO 234 HG3 0.02 0.03 0.02 -0.04 2.03 2.05 3kl8A1 PRO 234 HD2 0.02 0.06 0.22 -0.04 3.68 3.94 3kl8A1 PRO 234 HD3 0.04 0.22 0.52 -0.04 3.65 4.39 3kl8A1 GLU 235 H 0.03 0.23 -0.09 -0.55 8.60 8.23 3kl8A1 GLU 235 HA -0.18 0.05 0.32 -0.75 4.29 3.72 3kl8A1 GLU 235 HB2 -0.52 0.09 -0.00 -0.04 2.09 1.62 3kl8A1 GLU 235 HB3 -0.20 0.01 0.09 -0.04 1.99 1.86 3kl8A1 GLU 235 HG2 0.25 0.09 0.07 -0.04 2.34 2.72 3kl8A1 GLU 235 HG3 0.09 0.06 -0.02 -0.04 2.34 2.44 3kl8A1 TRP 236 H 0.28 0.51 -0.12 -0.55 7.97 8.09 3kl8A1 TRP 236 HA -0.13 0.09 0.28 -0.75 4.62 4.10 3kl8A1 TRP 236 HB2 0.06 0.18 -0.26 -0.04 3.23 3.18 3kl8A1 TRP 236 HB3 -0.08 -0.05 0.02 -0.04 3.23 3.08 3kl8A1 TRP 236 HD1 0.14 0.20 -0.04 -0.04 7.22 7.47 3kl8A1 TRP 236 HE1 0.11 0.05 -0.02 -0.04 10.20 10.31 3kl8A1 TRP 236 HE3 -0.50 -0.06 -0.00 -0.04 7.59 6.98 3kl8A1 TRP 236 HZ2 -1.56 0.12 -0.03 -0.04 7.44 5.93 3kl8A1 TRP 236 HZ3 -0.51 -0.08 -0.08 -0.04 7.13 6.42 3kl8A1 TRP 236 HH2 -0.54 0.03 0.01 -0.04 7.19 6.66 3kl8A1 ASP 237 H 0.09 0.44 -0.61 -0.55 8.40 7.77 3kl8A1 ASP 237 HA 0.10 0.00 0.24 -0.75 4.63 4.22 3kl8A1 ASP 237 HB2 0.03 0.23 0.12 -0.04 2.71 3.05 3kl8A1 ASP 237 HB3 0.04 -0.06 0.09 -0.04 2.70 2.73 3kl8A1 THR 238 HG23 -0.00 -0.02 -0.16 -0.04 1.22 1.00 3kl8A1 THR 238 H -0.02 0.32 -0.59 -0.55 8.28 7.43 3kl8A1 THR 238 HA 0.01 0.17 0.87 -0.75 4.39 4.69 3kl8A1 THR 238 HB -0.02 -0.07 0.17 -0.04 4.32 4.36 3kl8A1 VAL 239 HG13 -0.07 0.00 -0.05 -0.04 0.97 0.80 3kl8A1 VAL 239 HG23 -0.46 0.02 -0.05 -0.04 0.95 0.42 3kl8A1 VAL 239 H 0.01 0.50 -0.12 -0.55 8.24 8.08 3kl8A1 VAL 239 HA -0.02 0.09 0.93 -0.75 4.13 4.37 3kl8A1 VAL 239 HB 0.07 0.03 0.07 -0.04 2.12 2.25 3kl8A1 THR 240 HG23 0.13 0.03 0.08 -0.04 1.22 1.42 3kl8A1 THR 240 H 0.09 0.10 0.11 -0.55 8.28 8.04 3kl8A1 THR 240 HA 0.06 0.16 0.30 -0.75 4.39 4.14 3kl8A1 THR 240 HB 0.12 -0.04 0.09 -0.04 4.32 4.46 3kl8A1 PRO 241 HA 0.00 0.11 0.52 -0.51 4.44 4.57 3kl8A1 PRO 241 HB2 0.02 -0.02 0.08 -0.04 2.28 2.32 3kl8A1 PRO 241 HB3 0.03 0.06 0.11 -0.04 2.02 2.18 3kl8A1 PRO 241 HG2 0.04 0.04 0.11 -0.04 2.03 2.17 3kl8A1 PRO 241 HG3 0.04 0.13 0.13 -0.04 2.03 2.30 3kl8A1 PRO 241 HD2 0.05 0.04 0.24 -0.04 3.68 3.96 3kl8A1 PRO 241 HD3 0.04 0.29 0.19 -0.04 3.65 4.13 3kl8A1 GLU 242 H 0.01 0.14 -0.22 -0.55 8.60 7.99 3kl8A1 GLU 242 HA -0.03 0.07 0.33 -0.75 4.29 3.90 3kl8A1 GLU 242 HB2 0.15 0.01 -0.03 -0.04 2.09 2.17 3kl8A1 GLU 242 HB3 0.11 -0.02 0.01 -0.04 1.99 2.05 3kl8A1 GLU 242 HG2 0.12 0.03 0.00 -0.04 2.34 2.45 3kl8A1 GLU 242 HG3 0.06 0.03 0.03 -0.04 2.34 2.41 3kl8A1 ALA 243 H -0.29 0.45 -0.53 -0.55 8.40 7.48 3kl8A1 ALA 243 HA -1.54 0.08 0.51 -0.75 4.34 2.64 3kl8A1 ALA 243 HB3 -0.69 0.05 0.02 -0.04 1.41 0.75 3kl8A1 LYS 244 H -0.18 0.29 -0.02 -0.55 8.42 7.95 3kl8A1 LYS 244 HA -0.16 0.08 0.48 -0.75 4.32 3.97 3kl8A1 LYS 244 HB2 -0.01 0.03 0.23 -0.04 1.87 2.08 3kl8A1 LYS 244 HB3 0.13 -0.01 0.03 -0.04 1.79 1.90 3kl8A1 LYS 244 HG2 -0.65 0.01 0.00 -0.04 1.46 0.78 3kl8A1 LYS 244 HG3 -0.07 0.02 -0.04 -0.04 1.46 1.33 3kl8A1 LYS 244 HD2 0.03 0.02 -0.03 -0.04 1.69 1.67 3kl8A1 LYS 244 HD3 0.07 -0.06 0.02 -0.04 1.68 1.68 3kl8A1 LYS 244 HE2 -0.10 -0.07 0.01 -0.04 2.99 2.78 3kl8A1 LYS 244 HE3 0.18 0.16 0.07 -0.04 2.99 3.36 3kl8A1 SER 245 H -0.06 0.76 0.03 -0.55 8.46 8.64 3kl8A1 SER 245 HA 0.02 -0.00 0.30 -0.75 4.49 4.06 3kl8A1 SER 245 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.93 3kl8A1 SER 245 HB3 -0.05 0.05 0.02 -0.04 3.93 3.92 3kl8A1 LEU 246 H -0.19 0.28 -0.57 -0.55 8.37 7.34 3kl8A1 LEU 246 HA -0.04 0.02 0.47 -0.75 4.35 4.05 3kl8A1 LEU 246 HB2 -0.11 -0.02 0.08 -0.04 1.64 1.55 3kl8A1 LEU 246 HB3 -0.35 0.15 0.10 -0.04 1.64 1.50 3kl8A1 LEU 246 HG -0.05 -0.01 -0.22 -0.04 1.64 1.33 3kl8A1 LEU 246 HD13 0.05 -0.02 0.01 -0.04 0.93 0.93 3kl8A1 LEU 246 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 3kl8A1 ILE 247 HG12 -0.07 -0.08 -0.08 -0.04 1.49 1.22 3kl8A1 ILE 247 HG13 -0.14 0.20 0.05 -0.04 1.21 1.28 3kl8A1 ILE 247 HG23 -0.16 0.00 -0.15 -0.04 0.93 0.59 3kl8A1 ILE 247 H -0.14 0.48 -0.11 -0.55 8.25 7.93 3kl8A1 ILE 247 HA -0.10 0.00 0.51 -0.75 4.18 3.84 3kl8A1 ILE 247 HB 0.01 0.11 0.22 -0.04 1.89 2.18 3kl8A1 ILE 247 HD13 0.14 0.01 -0.10 -0.04 0.88 0.89 3kl8A1 ASP 248 H 0.04 0.74 -0.01 -0.55 8.40 8.62 3kl8A1 ASP 248 HA 0.15 0.05 0.24 -0.75 4.63 4.31 3kl8A1 ASP 248 HB2 0.05 0.11 0.05 -0.04 2.71 2.88 3kl8A1 ASP 248 HB3 0.07 -0.03 -0.04 -0.04 2.70 2.66 3kl8A1 SER 249 H 0.01 0.33 -0.71 -0.55 8.46 7.54 3kl8A1 SER 249 HA 0.06 0.07 0.41 -0.75 4.49 4.27 3kl8A1 SER 249 HB2 0.04 -0.08 0.13 -0.04 3.95 4.00 3kl8A1 SER 249 HB3 0.02 0.17 0.10 -0.04 3.93 4.18 3kl8A1 MET 250 H -0.03 0.53 -0.19 -0.55 8.47 8.23 3kl8A1 MET 250 HA 0.05 0.10 0.83 -0.75 4.52 4.74 3kl8A1 MET 250 HB2 -0.12 0.06 0.22 -0.04 2.15 2.27 3kl8A1 MET 250 HB3 -0.08 0.07 0.12 -0.04 2.03 2.09 3kl8A1 MET 250 HG2 0.02 -0.05 0.00 -0.04 2.63 2.56 3kl8A1 MET 250 HG3 -0.02 0.28 0.06 -0.04 2.56 2.84 3kl8A1 MET 250 HE3 0.02 -0.01 -0.11 -0.04 2.10 1.96 3kl8A1 LEU 251 H -0.11 0.65 -0.05 -0.55 8.37 8.31 3kl8A1 LEU 251 HA -0.89 0.13 0.60 -0.75 4.35 3.43 3kl8A1 LEU 251 HB2 -0.18 0.01 -0.05 -0.04 1.64 1.38 3kl8A1 LEU 251 HB3 -0.10 -0.03 0.08 -0.04 1.64 1.55 3kl8A1 LEU 251 HG -0.55 -0.03 -0.12 -0.04 1.64 0.90 3kl8A1 LEU 251 HD13 -1.04 -0.01 -0.17 -0.04 0.93 -0.34 3kl8A1 LEU 251 HD23 -1.59 0.02 -0.15 -0.04 0.89 -0.87 3kl8A1 THR 252 HG23 0.12 -0.03 -0.41 -0.04 1.22 0.85 3kl8A1 THR 252 H 0.16 0.06 -0.96 -0.55 8.28 6.99 3kl8A1 THR 252 HA 0.19 0.04 0.62 -0.75 4.39 4.49 3kl8A1 THR 252 HB 0.16 0.06 -0.03 -0.04 4.32 4.47 3kl8A1 VAL 253 HG13 -0.07 0.01 -0.03 -0.04 0.97 0.84 3kl8A1 VAL 253 HG23 0.20 0.05 0.04 -0.04 0.95 1.20 3kl8A1 VAL 253 H 0.19 0.12 0.11 -0.55 8.24 8.12 3kl8A1 VAL 253 HA 0.16 0.11 0.23 -0.75 4.13 3.88 3kl8A1 VAL 253 HB 0.06 -0.07 0.07 -0.04 2.12 2.14 3kl8A1 ASN 254 H 0.09 0.04 -0.14 -0.55 8.53 7.98 3kl8A1 ASN 254 HA 0.03 0.17 0.65 -0.75 4.76 4.85 3kl8A1 ASN 254 HB2 0.03 0.05 0.05 -0.04 2.88 2.97 3kl8A1 ASN 254 HB3 0.05 0.00 0.08 -0.04 2.79 2.89 3kl8A1 ASN 254 HD21 0.03 0.01 -0.09 -0.04 7.03 6.94 3kl8A1 ASN 254 HD22 0.03 0.05 -0.04 -0.04 7.74 7.74 3kl8A1 PRO 255 HA 0.08 0.14 0.30 -0.51 4.44 4.45 3kl8A1 PRO 255 HB2 0.05 -0.03 0.09 -0.04 2.28 2.36 3kl8A1 PRO 255 HB3 0.06 -0.04 0.05 -0.04 2.02 2.06 3kl8A1 PRO 255 HG2 0.04 0.07 0.12 -0.04 2.03 2.21 3kl8A1 PRO 255 HG3 0.02 -0.00 0.11 -0.04 2.03 2.11 3kl8A1 PRO 255 HD2 0.02 0.02 0.25 -0.04 3.68 3.94 3kl8A1 PRO 255 HD3 -0.00 0.67 0.48 -0.04 3.65 4.76 3kl8A1 LYS 256 H 0.04 0.10 -0.16 -0.55 8.42 7.85 3kl8A1 LYS 256 HA 0.04 0.04 0.31 -0.75 4.32 3.95 3kl8A1 LYS 256 HB2 0.03 -0.03 0.01 -0.04 1.87 1.84 3kl8A1 LYS 256 HB3 0.03 0.03 -0.02 -0.04 1.79 1.78 3kl8A1 LYS 256 HG2 0.03 -0.03 0.04 -0.04 1.46 1.46 3kl8A1 LYS 256 HG3 0.02 0.01 0.02 -0.04 1.46 1.46 3kl8A1 LYS 256 HD2 0.03 0.01 0.04 -0.04 1.69 1.72 3kl8A1 LYS 256 HD3 0.03 0.01 0.04 -0.04 1.68 1.72 3kl8A1 LYS 256 HE2 0.03 -0.00 0.01 -0.04 2.99 2.98 3kl8A1 LYS 256 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 3kl8A1 LYS 257 H 0.06 0.45 -0.52 -0.55 8.42 7.85 3kl8A1 LYS 257 HA 0.05 0.20 0.95 -0.75 4.32 4.76 3kl8A1 LYS 257 HB2 0.05 0.01 -0.02 -0.04 1.87 1.87 3kl8A1 LYS 257 HB3 0.04 -0.03 0.11 -0.04 1.79 1.88 3kl8A1 LYS 257 HG2 0.03 0.07 -0.38 -0.04 1.46 1.14 3kl8A1 LYS 257 HG3 0.03 -0.06 -0.14 -0.04 1.46 1.25 3kl8A1 LYS 257 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.59 3kl8A1 LYS 257 HD3 0.03 0.00 -0.02 -0.04 1.68 1.65 3kl8A1 LYS 257 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 3kl8A1 LYS 257 HE3 0.03 0.04 -0.00 -0.04 2.99 3.02 3kl8A1 ARG 258 H 0.08 0.43 -0.07 -0.55 8.46 8.34 3kl8A1 ARG 258 HA 0.10 0.07 0.67 -0.75 4.34 4.42 3kl8A1 ARG 258 HB2 0.17 0.07 -0.10 -0.04 1.90 2.00 3kl8A1 ARG 258 HB3 0.13 -0.06 0.14 -0.04 1.80 1.97 3kl8A1 ARG 258 HG2 0.13 0.08 -0.14 -0.04 1.67 1.70 3kl8A1 ARG 258 HG3 0.19 0.01 0.00 -0.04 1.67 1.83 3kl8A1 ARG 258 HD2 0.19 -0.18 0.02 -0.04 3.22 3.21 3kl8A1 ARG 258 HD3 0.30 -0.02 -0.07 -0.04 3.22 3.38 3kl8A1 ILE 259 HG12 0.06 0.17 -0.11 -0.04 1.49 1.56 3kl8A1 ILE 259 HG13 0.05 -0.14 0.04 -0.04 1.21 1.13 3kl8A1 ILE 259 HG23 0.05 0.11 -0.16 -0.04 0.93 0.89 3kl8A1 ILE 259 H 0.07 0.35 0.27 -0.55 8.25 8.39 3kl8A1 ILE 259 HA 0.06 -0.06 0.30 -0.75 4.18 3.73 3kl8A1 ILE 259 HB 0.05 0.02 0.11 -0.04 1.89 2.03 3kl8A1 ILE 259 HD13 0.05 0.00 -0.18 -0.04 0.88 0.71 3kl8A1 THR 260 HG23 0.05 0.06 0.02 -0.04 1.22 1.30 3kl8A1 THR 260 H 0.06 0.03 0.14 -0.55 8.28 7.97 3kl8A1 THR 260 HA 0.08 0.23 0.73 -0.75 4.39 4.67 3kl8A1 THR 260 HB 0.06 -0.02 0.14 -0.04 4.32 4.46 3kl8A1 ALA 261 H 0.13 0.17 0.14 -0.55 8.40 8.30 3kl8A1 ALA 261 HA 0.07 0.15 0.44 -0.75 4.34 4.25 3kl8A1 ALA 261 HB3 0.09 0.04 0.11 -0.04 1.41 1.60 3kl8A1 ASP 262 H 0.07 0.14 0.01 -0.55 8.40 8.07 3kl8A1 ASP 262 HA 0.05 0.11 0.28 -0.75 4.63 4.31 3kl8A1 ASP 262 HB2 0.05 0.02 -0.05 -0.04 2.71 2.68 3kl8A1 ASP 262 HB3 0.05 0.08 0.08 -0.04 2.70 2.86 3kl8A1 GLN 263 H 0.06 0.06 -1.01 -0.55 8.47 7.04 3kl8A1 GLN 263 HA 0.05 0.17 0.61 -0.75 4.36 4.44 3kl8A1 GLN 263 HB2 0.05 0.07 0.06 -0.04 2.15 2.30 3kl8A1 GLN 263 HB3 0.05 0.05 -0.02 -0.04 2.02 2.05 3kl8A1 GLN 263 HG2 0.04 0.07 -0.07 -0.04 2.40 2.40 3kl8A1 GLN 263 HG3 0.05 -0.12 -0.13 -0.04 2.39 2.15 3kl8A1 GLN 263 HE21 0.04 0.07 -0.02 -0.04 6.97 7.02 3kl8A1 GLN 263 HE22 0.04 -0.00 -0.04 -0.04 7.69 7.65 3kl8A1 ALA 264 H 0.06 0.42 0.04 -0.55 8.40 8.38 3kl8A1 ALA 264 HA 0.06 0.04 0.37 -0.75 4.34 4.06 3kl8A1 ALA 264 HB3 0.06 0.03 0.07 -0.04 1.41 1.53 3kl8A1 LEU 265 H 0.06 0.32 -0.39 -0.55 8.37 7.81 3kl8A1 LEU 265 HA 0.06 0.07 0.32 -0.75 4.35 4.05 3kl8A1 LEU 265 HB2 0.05 0.05 -0.08 -0.04 1.64 1.62 3kl8A1 LEU 265 HB3 0.05 0.01 0.01 -0.04 1.64 1.66 3kl8A1 LEU 265 HG 0.04 0.05 -0.13 -0.04 1.64 1.56 3kl8A1 LEU 265 HD13 0.04 -0.02 -0.17 -0.04 0.93 0.74 3kl8A1 LEU 265 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 3kl8A1 LYS 266 H 0.06 0.38 -0.71 -0.55 8.42 7.59 3kl8A1 LYS 266 HA 0.05 0.19 0.81 -0.75 4.32 4.61 3kl8A1 LYS 266 HB2 0.05 0.12 0.08 -0.04 1.87 2.07 3kl8A1 LYS 266 HB3 0.04 -0.07 0.16 -0.04 1.79 1.88 3kl8A1 LYS 266 HG2 0.04 0.01 -0.14 -0.04 1.46 1.33 3kl8A1 LYS 266 HG3 0.04 0.22 0.00 -0.04 1.46 1.68 3kl8A1 LYS 266 HD2 0.04 -0.03 0.03 -0.04 1.69 1.68 3kl8A1 LYS 266 HD3 0.03 -0.03 0.01 -0.04 1.68 1.66 3kl8A1 LYS 266 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 3kl8A1 LYS 266 HE3 0.04 0.06 0.01 -0.04 2.99 3.05 3kl8A1 VAL 267 HG13 0.13 -0.10 -0.07 -0.04 0.97 0.89 3kl8A1 VAL 267 HG23 0.07 0.03 0.01 -0.04 0.95 1.01 3kl8A1 VAL 267 H 0.08 0.36 -0.32 -0.55 8.24 7.81 3kl8A1 VAL 267 HA 0.08 0.18 0.67 -0.75 4.13 4.31 3kl8A1 VAL 267 HB 0.15 0.07 0.06 -0.04 2.12 2.35 3kl8A1 PRO 268 HA 0.07 0.14 0.36 -0.51 4.44 4.50 3kl8A1 PRO 268 HB2 0.14 -0.09 0.09 -0.04 2.28 2.38 3kl8A1 PRO 268 HB3 0.09 0.06 0.03 -0.04 2.02 2.15 3kl8A1 PRO 268 HG2 0.08 0.02 0.09 -0.04 2.03 2.18 3kl8A1 PRO 268 HG3 0.06 0.08 0.10 -0.04 2.03 2.23 3kl8A1 PRO 268 HD2 0.08 0.09 0.25 -0.04 3.68 4.06 3kl8A1 PRO 268 HD3 0.07 0.31 0.23 -0.04 3.65 4.21 3kl8A1 TRP 269 H 0.30 0.14 -0.20 -0.55 7.97 7.67 3kl8A1 TRP 269 HA 0.02 0.05 0.22 -0.75 4.62 4.15 3kl8A1 TRP 269 HB2 0.02 -0.07 -0.04 -0.04 3.23 3.09 3kl8A1 TRP 269 HB3 0.02 0.08 -0.11 -0.04 3.23 3.18 3kl8A1 TRP 269 HD1 0.01 -0.06 -0.07 -0.04 7.22 7.06 3kl8A1 TRP 269 HE1 0.00 -0.07 0.01 -0.04 10.20 10.10 3kl8A1 TRP 269 HE3 0.02 0.05 -0.23 -0.04 7.59 7.39 3kl8A1 TRP 269 HZ2 -0.01 -0.07 0.04 -0.04 7.44 7.37 3kl8A1 TRP 269 HZ3 0.01 0.02 -0.08 -0.04 7.13 7.04 3kl8A1 TRP 269 HH2 0.00 -0.00 -0.12 -0.04 7.19 7.03 3kl8A1 ILE 270 HG12 0.38 -0.20 -0.41 -0.04 1.49 1.21 3kl8A1 ILE 270 HG13 0.19 0.19 -0.04 -0.04 1.21 1.51 3kl8A1 ILE 270 HG23 0.05 -0.01 -0.01 -0.04 0.93 0.92 3kl8A1 ILE 270 H 0.16 0.37 -0.86 -0.55 8.25 7.37 3kl8A1 ILE 270 HA -0.04 0.16 0.91 -0.75 4.18 4.46 3kl8A1 ILE 270 HB 0.10 0.14 -0.02 -0.04 1.89 2.07 3kl8A1 ILE 270 HD13 0.28 -0.01 -0.07 -0.04 0.88 1.04 3kl8A1 CYS 271 H 0.06 0.42 0.10 -0.55 8.50 8.53 3kl8A1 CYS 271 HA 0.02 0.09 0.51 -0.75 4.58 4.44 3kl8A1 CYS 271 HB2 0.05 -0.05 -0.19 -0.04 2.97 2.74 3kl8A1 CYS 271 HB3 0.03 -0.07 0.15 -0.04 2.97 3.04 3kl8A1 ASN 272 H -0.04 0.18 -1.03 -0.55 8.53 7.10 3kl8A1 ASN 272 HA -0.02 0.22 0.77 -0.75 4.76 4.97 3kl8A1 ASN 272 HB2 -0.08 0.02 -0.04 -0.04 2.88 2.74 3kl8A1 ASN 272 HB3 -0.06 -0.09 -0.02 -0.04 2.79 2.57 3kl8A1 ASN 272 HD21 0.02 -0.04 -0.10 -0.04 7.03 6.87 3kl8A1 ASN 272 HD22 -0.00 -0.07 -0.13 -0.04 7.74 7.50 3kl8A1 ARG 273 H -0.02 0.22 -0.23 -0.55 8.46 7.88 3kl8A1 ARG 273 HA -0.05 0.07 0.54 -0.75 4.34 4.15 3kl8A1 GLU 274 H -0.05 0.23 -0.11 -0.55 8.60 8.12 3kl8A1 GLU 274 HA -0.03 0.17 0.31 -0.75 4.29 3.98