============================================================================= 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 2 0.840 48.061 31.952 85.757 -99.200 -91.000 TRP 9 1.040 37.101 25.438 67.522 -99.200 -91.000 TRP6 9 1.020 36.303 23.882 69.120 -99.200 -91.000 HIS 15 0.900 33.191 29.577 64.877 -99.200 -91.000 PHE 22 1.000 17.159 40.047 67.700 -99.200 -91.000 PHE 25 1.000 19.998 29.666 67.237 -99.200 -91.000 TYR 26 0.840 28.531 30.100 68.576 -99.200 -91.000 PHE 31 1.000 25.052 21.887 70.247 -99.200 -91.000 HIS 32 0.900 33.485 20.147 73.128 -99.200 -91.000 PHE 37 1.000 25.935 19.442 75.398 -99.200 -91.000 PHE 44 1.000 11.831 30.595 85.710 -99.200 -91.000 TYR 55 0.840 14.909 16.962 62.667 -99.200 -91.000 TYR 58 0.840 22.087 23.250 65.518 -99.200 -91.000 TYR 60 0.840 23.324 16.822 58.024 -99.200 -91.000 HIS 64 0.900 23.077 11.748 64.658 -99.200 -91.000 HIS 67 0.900 21.183 14.203 73.127 -99.200 -91.000 TYR 74 0.840 23.813 30.685 76.886 -99.200 -91.000 PHE 82 1.000 9.251 25.329 90.986 -99.200 -91.000 TYR 87 0.840 -2.800 13.000 83.433 -99.200 -91.000 TYR 90 0.840 -0.746 6.090 89.848 -99.200 -91.000 PHE 95 1.000 8.373 -4.858 78.953 -99.200 -91.000 TYR 102 0.840 8.641 2.213 83.422 -99.200 -91.000 PHE 110 1.000 0.005 29.013 87.598 -99.200 -91.000 PHE 126 1.000 4.173 8.482 92.352 -99.200 -91.000 TYR 138 0.840 -4.299 19.547 91.673 -99.200 -91.000 TYR 149 0.840 13.160 11.265 71.813 -99.200 -91.000 TRP 151 1.040 8.643 11.664 70.072 -99.200 -91.000 TRP6 151 1.020 8.476 11.695 72.430 -99.200 -91.000 TYR 152 0.840 13.966 19.115 68.908 -99.200 -91.000 HIS 175 0.900 5.292 14.098 100.675 -99.200 -91.000 HIS 181 0.900 6.909 27.303 102.718 -99.200 -91.000 PHE 182 1.000 9.150 23.888 100.875 -99.200 -91.000 PHE 184 1.000 6.500 33.934 96.458 -99.200 -91.000 TRP 187 1.040 7.859 30.190 90.634 -99.200 -91.000 TRP6 187 1.020 5.966 30.747 91.942 -99.200 -91.000 PHE 193 1.000 21.609 28.888 85.337 -99.200 -91.000 TRP 202 1.040 28.178 30.019 74.170 -99.200 -91.000 TRP6 202 1.020 28.017 28.096 72.806 -99.200 -91.000 PHE 204 1.000 34.046 28.687 71.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kf8A1 LEU 7 HA 0.06 -0.08 0.21 -0.75 4.35 3.78 3kf8A1 LEU 7 HB2 -0.03 -0.04 -0.02 -0.04 1.64 1.51 3kf8A1 LEU 7 HB3 0.03 0.07 -0.05 -0.04 1.64 1.65 3kf8A1 LEU 7 HG -0.01 -0.04 0.03 -0.04 1.64 1.58 3kf8A1 LEU 7 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 3kf8A1 LEU 7 HD23 0.04 0.00 0.03 -0.04 0.89 0.92 3kf8A1 TYR 8 H 0.30 0.09 0.09 -0.55 8.29 8.23 3kf8A1 TYR 8 HA 0.01 0.19 0.85 -0.75 4.56 4.86 3kf8A1 TYR 8 HB2 0.01 0.00 0.05 -0.04 3.06 3.08 3kf8A1 TYR 8 HB3 0.01 0.03 0.09 -0.04 2.98 3.07 3kf8A1 TYR 8 HD2 0.01 -0.02 0.02 -0.04 7.15 7.12 3kf8A1 TYR 8 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 3kf8A1 PRO 9 HA 0.05 -0.01 0.38 -0.51 4.44 4.36 3kf8A1 PRO 9 HB2 0.07 -0.00 0.06 -0.04 2.28 2.36 3kf8A1 PRO 9 HB3 0.04 0.01 0.03 -0.04 2.02 2.07 3kf8A1 PRO 9 HG2 0.05 0.01 0.08 -0.04 2.03 2.14 3kf8A1 PRO 9 HG3 0.03 0.05 0.08 -0.04 2.03 2.16 3kf8A1 PRO 9 HD2 0.17 0.08 0.19 -0.04 3.68 4.08 3kf8A1 PRO 9 HD3 0.05 0.19 0.25 -0.04 3.65 4.10 3kf8A1 LYS 10 H 0.04 0.14 0.12 -0.55 8.42 8.17 3kf8A1 LYS 10 HA 0.05 0.15 0.94 -0.75 4.32 4.71 3kf8A1 LYS 10 HB2 0.03 -0.06 0.18 -0.04 1.87 1.98 3kf8A1 LYS 10 HB3 0.04 0.05 0.08 -0.04 1.79 1.91 3kf8A1 LYS 10 HG2 0.05 0.04 -0.06 -0.04 1.46 1.45 3kf8A1 LYS 10 HG3 0.05 0.08 -0.05 -0.04 1.46 1.50 3kf8A1 LYS 10 HD2 0.03 -0.06 0.02 -0.04 1.69 1.63 3kf8A1 LYS 10 HD3 0.02 0.05 0.02 -0.04 1.68 1.74 3kf8A1 LYS 10 HE2 0.04 -0.00 0.00 -0.04 2.99 2.99 3kf8A1 LYS 10 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 3kf8A1 THR 11 H 0.06 0.16 0.07 -0.55 8.28 8.02 3kf8A1 THR 11 HA 0.05 0.02 0.41 -0.75 4.39 4.12 3kf8A1 THR 11 HB 0.11 0.02 0.04 -0.04 4.32 4.44 3kf8A1 THR 11 HG23 0.08 -0.00 -0.06 -0.04 1.22 1.21 3kf8A1 LYS 12 H 0.04 0.21 0.20 -0.55 8.42 8.31 3kf8A1 LYS 12 HA 0.11 0.11 0.71 -0.75 4.32 4.50 3kf8A1 LYS 12 HB2 0.04 0.16 -0.18 -0.04 1.87 1.85 3kf8A1 LYS 12 HB3 0.02 -0.04 0.03 -0.04 1.79 1.76 3kf8A1 LYS 12 HG2 0.03 -0.01 -0.07 -0.04 1.46 1.37 3kf8A1 LYS 12 HG3 0.01 -0.07 -0.27 -0.04 1.46 1.09 3kf8A1 LYS 12 HD2 0.14 -0.10 0.16 -0.04 1.69 1.85 3kf8A1 LYS 12 HD3 0.07 0.06 0.02 -0.04 1.68 1.79 3kf8A1 LYS 12 HE2 0.06 -0.01 -0.06 -0.04 2.99 2.94 3kf8A1 LYS 12 HE3 0.07 -0.02 -0.16 -0.04 2.99 2.85 3kf8A1 ILE 13 H 0.09 0.30 0.14 -0.55 8.25 8.23 3kf8A1 ILE 13 HA -0.25 0.14 0.78 -0.75 4.18 4.10 3kf8A1 ILE 13 HB -0.92 0.00 -0.02 -0.04 1.89 0.91 3kf8A1 ILE 13 HG12 -0.13 0.08 -0.12 -0.04 1.49 1.28 3kf8A1 ILE 13 HG13 0.04 -0.14 -0.57 -0.04 1.21 0.50 3kf8A1 ILE 13 HG23 -0.91 0.02 -0.13 -0.04 0.93 -0.13 3kf8A1 ILE 13 HD13 0.12 0.01 -0.09 -0.04 0.88 0.87 3kf8A1 ASP 14 H -0.31 0.17 0.11 -0.55 8.40 7.82 3kf8A1 ASP 14 HA -0.14 0.19 0.93 -0.75 4.63 4.85 3kf8A1 ASP 14 HB2 -0.03 -0.02 0.06 -0.04 2.71 2.68 3kf8A1 ASP 14 HB3 -0.07 0.04 0.05 -0.04 2.70 2.68 3kf8A1 TRP 15 H 0.19 0.27 0.15 -0.55 7.97 8.03 3kf8A1 TRP 15 HA 0.05 0.13 0.64 -0.75 4.62 4.69 3kf8A1 TRP 15 HB2 0.11 0.03 0.08 -0.04 3.23 3.42 3kf8A1 TRP 15 HB3 0.08 -0.03 0.10 -0.04 3.23 3.33 3kf8A1 TRP 15 HD1 0.03 -0.01 0.12 -0.04 7.22 7.32 3kf8A1 TRP 15 HE1 0.11 -0.05 0.08 -0.04 10.20 10.31 3kf8A1 TRP 15 HE3 0.02 -0.06 -0.14 -0.04 7.59 7.37 3kf8A1 TRP 15 HZ2 0.17 -0.01 -0.06 -0.04 7.44 7.50 3kf8A1 TRP 15 HZ3 0.12 0.17 -0.11 -0.04 7.13 7.27 3kf8A1 TRP 15 HH2 0.06 0.03 -0.07 -0.04 7.19 7.17 3kf8A1 GLY 16 H 0.08 -0.05 -0.52 -0.55 8.43 7.40 3kf8A1 GLY 16 HA2 0.07 -0.01 0.26 -0.51 4.01 3.82 3kf8A1 GLY 16 HA3 0.12 0.19 0.63 -0.51 4.01 4.43 3kf8A1 PRO 17 HA 0.08 0.09 0.53 -0.51 4.44 4.63 3kf8A1 PRO 17 HB2 0.04 0.00 0.06 -0.04 2.28 2.34 3kf8A1 PRO 17 HB3 0.04 0.02 0.11 -0.04 2.02 2.15 3kf8A1 PRO 17 HG2 0.05 0.04 -0.01 -0.04 2.03 2.07 3kf8A1 PRO 17 HG3 0.04 0.04 0.05 -0.04 2.03 2.11 3kf8A1 PRO 17 HD2 0.07 0.13 0.21 -0.04 3.68 4.04 3kf8A1 PRO 17 HD3 0.05 0.10 0.15 -0.04 3.65 3.90 3kf8A1 GLY 18 H 0.06 0.07 0.14 -0.55 8.43 8.15 3kf8A1 GLY 18 HA2 0.05 0.06 0.33 -0.51 4.01 3.94 3kf8A1 GLY 18 HA3 0.02 -0.02 0.34 -0.51 4.01 3.85 3kf8A1 GLU 19 H -0.03 0.12 0.09 -0.55 8.60 8.24 3kf8A1 GLU 19 HA -0.28 0.09 0.52 -0.75 4.29 3.86 3kf8A1 GLU 19 HB2 -0.08 0.03 0.17 -0.04 2.09 2.17 3kf8A1 GLU 19 HB3 -0.15 0.04 0.17 -0.04 1.99 2.00 3kf8A1 GLU 19 HG2 -0.04 -0.09 0.08 -0.04 2.34 2.26 3kf8A1 GLU 19 HG3 -0.06 0.03 0.04 -0.04 2.34 2.31 3kf8A1 ASN 20 H -0.01 0.71 -0.56 -0.55 8.53 8.12 3kf8A1 ASN 20 HA -0.01 0.09 0.53 -0.75 4.76 4.61 3kf8A1 ASN 20 HB2 0.06 0.08 0.01 -0.04 2.88 2.99 3kf8A1 ASN 20 HB3 0.14 0.13 0.03 -0.04 2.79 3.04 3kf8A1 ASN 20 HD21 0.07 -0.09 -0.01 -0.04 7.03 6.97 3kf8A1 ASN 20 HD22 0.10 -0.02 0.06 -0.04 7.74 7.84 3kf8A1 HIS 21 H -0.04 0.19 0.00 -0.55 8.41 8.02 3kf8A1 HIS 21 HA 0.08 0.04 0.46 -0.75 4.63 4.45 3kf8A1 HIS 21 HB2 -0.10 -0.06 0.08 -0.04 3.26 3.14 3kf8A1 HIS 21 HB3 0.12 0.06 0.10 -0.04 3.20 3.43 3kf8A1 HIS 21 HD2 0.12 0.14 0.05 -0.04 6.97 7.23 3kf8A1 HIS 21 HE1 0.10 0.05 -0.03 -0.04 7.75 7.82 3kf8A1 ILE 22 H -0.39 0.10 -0.65 -0.55 8.25 6.76 3kf8A1 ILE 22 HA -0.12 0.03 0.63 -0.75 4.18 3.97 3kf8A1 ILE 22 HB -0.25 0.06 0.00 -0.04 1.89 1.67 3kf8A1 ILE 22 HG12 -0.18 0.03 -0.14 -0.04 1.49 1.16 3kf8A1 ILE 22 HG13 -0.53 -0.09 -0.13 -0.04 1.21 0.42 3kf8A1 ILE 22 HG23 -0.23 -0.01 -0.38 -0.04 0.93 0.28 3kf8A1 ILE 22 HD13 -0.09 0.00 -0.05 -0.04 0.88 0.70 3kf8A1 CYS 23 H -0.10 0.49 0.35 -0.55 8.50 8.69 3kf8A1 CYS 23 HA -0.09 0.10 0.62 -0.75 4.58 4.46 3kf8A1 CYS 23 HB2 -0.06 -0.16 -0.11 -0.04 2.97 2.61 3kf8A1 CYS 23 HB3 -0.19 0.22 0.07 -0.04 2.97 3.03 3kf8A1 LEU 24 H -0.10 0.36 0.25 -0.55 8.37 8.34 3kf8A1 LEU 24 HA -0.10 0.18 0.97 -0.75 4.35 4.65 3kf8A1 LEU 24 HB2 -0.23 0.09 -0.02 -0.04 1.64 1.44 3kf8A1 LEU 24 HB3 -0.12 -0.09 0.14 -0.04 1.64 1.53 3kf8A1 LEU 24 HG -0.05 0.14 -0.16 -0.04 1.64 1.54 3kf8A1 LEU 24 HD13 -0.11 -0.00 0.09 -0.04 0.93 0.86 3kf8A1 LEU 24 HD23 -0.24 -0.01 -0.02 -0.04 0.89 0.58 3kf8A1 LYS 25 H -0.06 0.17 0.14 -0.55 8.42 8.12 3kf8A1 LYS 25 HA -0.06 0.10 0.78 -0.75 4.32 4.39 3kf8A1 LYS 25 HB2 -0.04 -0.02 0.09 -0.04 1.87 1.85 3kf8A1 LYS 25 HB3 -0.05 0.05 -0.01 -0.04 1.79 1.73 3kf8A1 LYS 25 HG2 -0.07 -0.01 -0.03 -0.04 1.46 1.31 3kf8A1 LYS 25 HG3 -0.10 0.01 -0.10 -0.04 1.46 1.22 3kf8A1 LYS 25 HD2 -0.08 -0.13 -0.18 -0.04 1.69 1.26 3kf8A1 LYS 25 HD3 -0.06 -0.01 0.02 -0.04 1.68 1.59 3kf8A1 LYS 25 HE2 -0.08 -0.08 -0.02 -0.04 2.99 2.77 3kf8A1 LYS 25 HE3 -0.12 -0.01 -0.13 -0.04 2.99 2.70 3kf8A1 THR 26 H 0.00 0.47 0.32 -0.55 8.28 8.53 3kf8A1 THR 26 HA 0.07 0.20 0.92 -0.75 4.39 4.83 3kf8A1 THR 26 HB 0.15 0.28 0.27 -0.04 4.32 4.98 3kf8A1 THR 26 HG23 0.31 -0.15 0.02 -0.04 1.22 1.36 3kf8A1 PRO 27 HA -0.13 0.09 0.40 -0.51 4.44 4.29 3kf8A1 PRO 27 HB2 -0.43 0.03 0.10 -0.04 2.28 1.94 3kf8A1 PRO 27 HB3 -0.12 0.01 0.12 -0.04 2.02 1.99 3kf8A1 PRO 27 HG2 0.20 0.03 0.01 -0.04 2.03 2.23 3kf8A1 PRO 27 HG3 0.06 0.03 0.07 -0.04 2.03 2.15 3kf8A1 PRO 27 HD2 0.15 0.10 0.25 -0.04 3.68 4.14 3kf8A1 PRO 27 HD3 0.03 0.14 0.16 -0.04 3.65 3.93 3kf8A1 PHE 28 H 0.20 -0.15 -0.86 -0.55 8.34 6.97 3kf8A1 PHE 28 HA -0.01 0.22 0.99 -0.75 4.62 5.08 3kf8A1 PHE 28 HB2 0.02 -0.05 0.02 -0.04 3.15 3.10 3kf8A1 PHE 28 HB3 0.01 0.04 -0.01 -0.04 3.06 3.06 3kf8A1 PHE 28 HD2 0.02 -0.01 -0.05 -0.04 7.28 7.20 3kf8A1 PHE 28 HE2 0.01 -0.02 -0.03 -0.04 7.38 7.31 3kf8A1 PHE 28 HZ 0.01 -0.03 -0.03 -0.04 7.32 7.23 3kf8A1 LYS 29 H 0.14 0.00 0.11 -0.55 8.42 8.12 3kf8A1 LYS 29 HA -0.04 0.21 0.68 -0.75 4.32 4.42 3kf8A1 LYS 29 HB2 -0.15 0.05 0.13 -0.04 1.87 1.86 3kf8A1 LYS 29 HB3 -0.01 0.08 -0.16 -0.04 1.79 1.67 3kf8A1 LYS 29 HG2 -0.36 -0.00 -0.32 -0.04 1.46 0.74 3kf8A1 LYS 29 HG3 -0.27 0.02 -0.16 -0.04 1.46 1.00 3kf8A1 LYS 29 HD2 0.05 0.06 -0.15 -0.04 1.69 1.61 3kf8A1 LYS 29 HD3 0.14 -0.22 -0.01 -0.04 1.68 1.55 3kf8A1 LYS 29 HE2 0.07 -0.03 -0.05 -0.04 2.99 2.94 3kf8A1 LYS 29 HE3 0.22 0.00 -0.10 -0.04 2.99 3.08 3kf8A1 ASN 30 H -0.27 0.30 0.20 -0.55 8.53 8.21 3kf8A1 ASN 30 HA -0.18 0.28 1.20 -0.75 4.76 5.31 3kf8A1 ASN 30 HB2 -0.74 0.01 0.10 -0.04 2.88 2.21 3kf8A1 ASN 30 HB3 -0.64 -0.02 -0.09 -0.04 2.79 2.01 3kf8A1 ASN 30 HD21 -0.09 0.01 -0.07 -0.04 7.03 6.83 3kf8A1 ASN 30 HD22 -0.14 0.01 -0.01 -0.04 7.74 7.56 3kf8A1 PHE 31 H 0.07 0.60 0.30 -0.55 8.34 8.75 3kf8A1 PHE 31 HA -0.02 0.18 0.83 -0.75 4.62 4.86 3kf8A1 PHE 31 HB2 -0.20 -0.10 0.27 -0.04 3.15 3.08 3kf8A1 PHE 31 HB3 -0.04 0.05 0.05 -0.04 3.06 3.09 3kf8A1 PHE 31 HD2 0.03 0.04 -0.02 -0.04 7.28 7.30 3kf8A1 PHE 31 HE2 0.03 0.02 -0.05 -0.04 7.38 7.34 3kf8A1 PHE 31 HZ 0.02 0.02 -0.04 -0.04 7.32 7.29 3kf8A1 TYR 32 H 0.21 0.24 0.17 -0.55 8.29 8.37 3kf8A1 TYR 32 HA 0.01 0.00 0.80 -0.75 4.56 4.62 3kf8A1 TYR 32 HB2 0.05 0.01 0.05 -0.04 3.06 3.13 3kf8A1 TYR 32 HB3 -0.13 0.04 0.14 -0.04 2.98 2.98 3kf8A1 TYR 32 HD2 -0.35 0.04 -0.05 -0.04 7.15 6.75 3kf8A1 TYR 32 HE2 -0.47 0.13 -0.02 -0.04 6.85 6.44 3kf8A1 VAL 33 H 0.16 0.71 0.31 -0.55 8.24 8.88 3kf8A1 VAL 33 HA 0.19 0.09 0.46 -0.75 4.13 4.12 3kf8A1 VAL 33 HB 0.02 -0.13 0.11 -0.04 2.12 2.09 3kf8A1 VAL 33 HG13 0.06 0.07 -0.08 -0.04 0.97 0.98 3kf8A1 VAL 33 HG23 0.08 -0.00 0.05 -0.04 0.95 1.04 3kf8A1 ILE 34 H -0.25 0.17 0.16 -0.55 8.25 7.78 3kf8A1 ILE 34 HA -2.21 0.12 0.36 -0.75 4.18 1.70 3kf8A1 ILE 34 HB -0.47 0.04 0.02 -0.04 1.89 1.43 3kf8A1 ILE 34 HG12 -0.18 -0.03 0.14 -0.04 1.49 1.38 3kf8A1 ILE 34 HG13 -0.16 -0.02 0.00 -0.04 1.21 0.99 3kf8A1 ILE 34 HG23 -0.65 0.03 0.02 -0.04 0.93 0.29 3kf8A1 ILE 34 HD13 -0.12 0.02 0.00 -0.04 0.88 0.74 3kf8A1 GLU 35 H -0.09 0.09 -0.26 -0.55 8.60 7.79 3kf8A1 GLU 35 HA 0.08 0.05 0.30 -0.75 4.29 3.97 3kf8A1 GLU 35 HB2 0.21 0.04 -0.05 -0.04 2.09 2.25 3kf8A1 GLU 35 HB3 0.30 0.03 0.02 -0.04 1.99 2.31 3kf8A1 GLU 35 HG2 0.11 0.04 0.01 -0.04 2.34 2.45 3kf8A1 GLU 35 HG3 0.03 -0.05 0.03 -0.04 2.34 2.31 3kf8A1 LEU 36 H -0.09 0.46 -0.49 -0.55 8.37 7.71 3kf8A1 LEU 36 HA -0.43 0.13 0.68 -0.75 4.35 3.97 3kf8A1 LEU 36 HB2 -0.10 0.21 0.03 -0.04 1.64 1.74 3kf8A1 LEU 36 HB3 -0.52 -0.02 0.02 -0.04 1.64 1.07 3kf8A1 LEU 36 HG -0.39 -0.07 -0.05 -0.04 1.64 1.09 3kf8A1 LEU 36 HD13 -0.46 0.01 0.02 -0.04 0.93 0.45 3kf8A1 LEU 36 HD23 -2.28 0.01 -0.04 -0.04 0.89 -1.47 3kf8A1 PHE 37 H -0.06 0.51 -0.15 -0.55 8.34 8.09 3kf8A1 PHE 37 HA -0.31 0.04 0.34 -0.75 4.62 3.93 3kf8A1 PHE 37 HB2 -0.54 0.13 0.15 -0.04 3.15 2.86 3kf8A1 PHE 37 HB3 -1.68 -0.03 -0.02 -0.04 3.06 1.28 3kf8A1 PHE 37 HD2 -0.15 -0.03 -0.07 -0.04 7.28 6.99 3kf8A1 PHE 37 HE2 -0.02 0.10 -0.12 -0.04 7.38 7.31 3kf8A1 PHE 37 HZ -0.55 -0.00 -0.10 -0.04 7.32 6.62 3kf8A1 HIS 38 H 0.05 0.19 -0.28 -0.55 8.41 7.82 3kf8A1 HIS 38 HA 0.11 0.05 0.33 -0.75 4.63 4.37 3kf8A1 HIS 38 HB2 0.14 0.01 0.06 -0.04 3.26 3.43 3kf8A1 HIS 38 HB3 0.10 -0.05 0.04 -0.04 3.20 3.24 3kf8A1 HIS 38 HD2 0.13 -0.01 -0.17 -0.04 6.97 6.88 3kf8A1 HIS 38 HE1 0.40 0.05 0.07 -0.04 7.75 8.22 3kf8A1 GLN 39 H -0.42 0.52 -0.52 -0.55 8.47 7.51 3kf8A1 GLN 39 HA -0.09 0.07 0.53 -0.75 4.36 4.12 3kf8A1 GLN 39 HB2 -0.47 0.23 0.12 -0.04 2.15 1.98 3kf8A1 GLN 39 HB3 -0.11 -0.06 0.03 -0.04 2.02 1.83 3kf8A1 GLN 39 HG2 -0.80 -0.04 -0.04 -0.04 2.40 1.49 3kf8A1 GLN 39 HG3 -0.78 -0.07 -0.00 -0.04 2.39 1.50 3kf8A1 GLN 39 HE21 0.32 -0.03 -0.08 -0.04 6.97 7.14 3kf8A1 GLN 39 HE22 0.17 -0.02 -0.13 -0.04 7.69 7.67 3kf8A1 ALA 40 H -0.34 0.37 -0.09 -0.55 8.40 7.79 3kf8A1 ALA 40 HA -0.94 0.09 0.51 -0.75 4.34 3.25 3kf8A1 ALA 40 HB3 -1.09 -0.00 0.21 -0.04 1.41 0.49 3kf8A1 PRO 41 HA -0.02 0.12 0.41 -0.51 4.44 4.43 3kf8A1 PRO 41 HB2 -0.01 0.01 0.09 -0.04 2.28 2.33 3kf8A1 PRO 41 HB3 0.01 0.02 0.16 -0.04 2.02 2.16 3kf8A1 PRO 41 HG2 -0.01 0.04 0.01 -0.04 2.03 2.03 3kf8A1 PRO 41 HG3 0.06 0.05 0.10 -0.04 2.03 2.21 3kf8A1 PRO 41 HD2 -0.77 0.01 0.26 -0.04 3.68 3.14 3kf8A1 PRO 41 HD3 -0.14 0.18 0.26 -0.04 3.65 3.90 3kf8A1 THR 42 H -0.18 -0.10 -0.77 -0.55 8.28 6.69 3kf8A1 THR 42 HA 0.00 0.14 0.67 -0.75 4.39 4.44 3kf8A1 THR 42 HB -0.06 -0.03 0.00 -0.04 4.32 4.19 3kf8A1 THR 42 HG23 0.00 0.01 -0.23 -0.04 1.22 0.96 3kf8A1 PHE 43 H 0.04 0.25 -0.03 -0.55 8.34 8.05 3kf8A1 PHE 43 HA -0.08 -0.12 0.56 -0.75 4.62 4.23 3kf8A1 PHE 43 HB2 -0.15 0.16 0.19 -0.04 3.15 3.31 3kf8A1 PHE 43 HB3 -0.02 0.04 -0.03 -0.04 3.06 3.01 3kf8A1 PHE 43 HD2 -0.05 0.15 -0.20 -0.04 7.28 7.14 3kf8A1 PHE 43 HE2 0.00 -0.01 -0.17 -0.04 7.38 7.17 3kf8A1 PHE 43 HZ 0.15 0.00 -0.08 -0.04 7.32 7.36 3kf8A1 ASP 44 H -0.65 -0.01 0.20 -0.55 8.40 7.39 3kf8A1 ASP 44 HA -0.22 -0.08 0.31 -0.75 4.63 3.90 3kf8A1 ASP 44 HB2 0.07 0.26 -0.28 -0.04 2.71 2.71 3kf8A1 ASP 44 HB3 -0.00 -0.03 0.24 -0.04 2.70 2.87 3kf8A1 LYS 45 H -0.12 0.25 -0.20 -0.55 8.42 7.80 3kf8A1 LYS 45 HA -0.05 0.06 0.74 -0.75 4.32 4.32 3kf8A1 LYS 45 HB2 -0.01 0.16 -0.31 -0.04 1.87 1.66 3kf8A1 LYS 45 HB3 -0.03 0.07 -0.10 -0.04 1.79 1.69 3kf8A1 LYS 45 HG2 -0.03 -0.12 0.01 -0.04 1.46 1.29 3kf8A1 LYS 45 HG3 -0.00 -0.01 -0.02 -0.04 1.46 1.39 3kf8A1 LYS 45 HD2 -0.02 -0.01 -0.23 -0.04 1.69 1.39 3kf8A1 LYS 45 HD3 0.01 -0.08 -0.06 -0.04 1.68 1.51 3kf8A1 LYS 45 HE2 0.03 -0.06 -0.02 -0.04 2.99 2.90 3kf8A1 LYS 45 HE3 0.03 0.23 -0.01 -0.04 2.99 3.20 3kf8A1 THR 46 H -0.07 0.12 0.04 -0.55 8.28 7.82 3kf8A1 THR 46 HA -0.10 0.16 0.40 -0.75 4.39 4.10 3kf8A1 THR 46 HB -0.08 -0.00 0.11 -0.04 4.32 4.31 3kf8A1 THR 46 HG23 -0.08 -0.01 -0.34 -0.04 1.22 0.74 3kf8A1 ILE 47 H -0.15 0.41 0.32 -0.55 8.25 8.28 3kf8A1 ILE 47 HA -0.37 0.22 0.94 -0.75 4.18 4.21 3kf8A1 ILE 47 HB -0.80 0.02 -0.06 -0.04 1.89 1.01 3kf8A1 ILE 47 HG12 -0.13 0.18 0.24 -0.04 1.49 1.73 3kf8A1 ILE 47 HG13 -0.18 -0.14 0.05 -0.04 1.21 0.89 3kf8A1 ILE 47 HG23 -0.08 0.03 -0.14 -0.04 0.93 0.71 3kf8A1 ILE 47 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.77 3kf8A1 PRO 48 HA -0.20 0.21 0.62 -0.51 4.44 4.56 3kf8A1 PRO 48 HB2 -0.24 -0.02 -0.02 -0.04 2.28 1.96 3kf8A1 PRO 48 HB3 -0.21 -0.01 0.03 -0.04 2.02 1.79 3kf8A1 PRO 48 HG2 -0.57 0.02 0.14 -0.04 2.03 1.57 3kf8A1 PRO 48 HG3 -0.29 0.02 0.04 -0.04 2.03 1.75 3kf8A1 PRO 48 HD2 -1.12 0.12 0.19 -0.04 3.68 2.83 3kf8A1 PRO 48 HD3 -0.38 0.18 0.17 -0.04 3.65 3.58 3kf8A1 LEU 49 H -0.13 0.60 0.41 -0.55 8.37 8.70 3kf8A1 LEU 49 HA -0.14 0.22 0.93 -0.75 4.35 4.60 3kf8A1 LEU 49 HB2 -0.02 -0.03 -0.04 -0.04 1.64 1.51 3kf8A1 LEU 49 HB3 0.03 -0.05 0.03 -0.04 1.64 1.61 3kf8A1 LEU 49 HG -0.11 0.11 -0.24 -0.04 1.64 1.36 3kf8A1 LEU 49 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 3kf8A1 LEU 49 HD23 0.02 0.02 -0.10 -0.04 0.89 0.79 3kf8A1 PHE 50 H 0.14 0.19 0.16 -0.55 8.34 8.28 3kf8A1 PHE 50 HA 0.17 0.13 0.75 -0.75 4.62 4.92 3kf8A1 PHE 50 HB2 0.08 -0.00 0.17 -0.04 3.15 3.35 3kf8A1 PHE 50 HB3 0.09 -0.06 0.07 -0.04 3.06 3.11 3kf8A1 PHE 50 HD2 0.18 -0.03 0.04 -0.04 7.28 7.43 3kf8A1 PHE 50 HE2 0.27 0.02 -0.11 -0.04 7.38 7.52 3kf8A1 PHE 50 HZ 0.15 0.13 -0.05 -0.04 7.32 7.50 3kf8A1 ILE 51 H 0.24 0.17 0.14 -0.55 8.25 8.25 3kf8A1 ILE 51 HA 0.10 0.10 0.27 -0.75 4.18 3.89 3kf8A1 ILE 51 HB 0.11 -0.10 0.05 -0.04 1.89 1.91 3kf8A1 ILE 51 HG12 0.06 0.03 -0.10 -0.04 1.49 1.44 3kf8A1 ILE 51 HG13 0.09 -0.01 0.08 -0.04 1.21 1.33 3kf8A1 ILE 51 HG23 0.06 0.05 -0.48 -0.04 0.93 0.52 3kf8A1 ILE 51 HD13 0.01 -0.05 -0.11 -0.04 0.88 0.69 3kf8A1 SER 52 H 0.15 0.03 -0.31 -0.55 8.46 7.79 3kf8A1 SER 52 HA 0.05 0.40 0.31 -0.75 4.49 4.50 3kf8A1 SER 52 HB2 0.00 0.03 -0.16 -0.04 3.95 3.78 3kf8A1 SER 52 HB3 0.03 -0.07 0.04 -0.04 3.93 3.89 3kf8A1 ASP 53 H 0.17 0.07 -0.20 -0.55 8.40 7.89 3kf8A1 ASP 53 HA 0.08 0.06 0.32 -0.75 4.63 4.34 3kf8A1 ASP 53 HB2 0.17 0.03 0.12 -0.04 2.71 2.99 3kf8A1 ASP 53 HB3 0.11 0.05 -0.03 -0.04 2.70 2.78 3kf8A1 ILE 54 H 0.10 0.23 -0.47 -0.55 8.25 7.56 3kf8A1 ILE 54 HA 0.07 0.08 0.41 -0.75 4.18 3.98 3kf8A1 ILE 54 HB 0.07 0.11 0.07 -0.04 1.89 2.10 3kf8A1 ILE 54 HG12 0.04 0.02 -0.13 -0.04 1.49 1.38 3kf8A1 ILE 54 HG13 0.07 0.03 -0.13 -0.04 1.21 1.14 3kf8A1 ILE 54 HG23 0.05 -0.01 -0.24 -0.04 0.93 0.69 3kf8A1 ILE 54 HD13 0.03 -0.03 -0.20 -0.04 0.88 0.64 3kf8A1 ASN 55 H 0.07 0.53 0.04 -0.55 8.53 8.62 3kf8A1 ASN 55 HA 0.07 0.04 0.45 -0.75 4.76 4.56 3kf8A1 ASN 55 HB2 0.05 0.18 0.23 -0.04 2.88 3.30 3kf8A1 ASN 55 HB3 0.04 -0.09 0.10 -0.04 2.79 2.80 3kf8A1 ASN 55 HD21 0.05 0.14 -0.09 -0.04 7.03 7.08 3kf8A1 ASN 55 HD22 0.04 0.37 -0.05 -0.04 7.74 8.06 3kf8A1 ASN 56 H 0.06 0.49 -0.27 -0.55 8.53 8.26 3kf8A1 ASN 56 HA 0.05 0.06 0.61 -0.75 4.76 4.73 3kf8A1 ASN 56 HB2 0.05 0.03 0.03 -0.04 2.88 2.95 3kf8A1 ASN 56 HB3 0.04 -0.07 0.13 -0.04 2.79 2.85 3kf8A1 ASN 56 HD21 -0.00 -0.13 -0.01 -0.04 7.03 6.85 3kf8A1 ASN 56 HD22 0.01 -0.05 -0.07 -0.04 7.74 7.60 3kf8A1 SER 57 H 0.09 0.28 -0.77 -0.55 8.46 7.51 3kf8A1 SER 57 HA 0.10 0.11 0.48 -0.75 4.49 4.43 3kf8A1 SER 57 HB2 0.10 0.17 0.17 -0.04 3.95 4.35 3kf8A1 SER 57 HB3 0.14 -0.08 0.04 -0.04 3.93 3.99 3kf8A1 PRO 58 HA 0.05 0.07 0.50 -0.51 4.44 4.55 3kf8A1 PRO 58 HB2 -0.04 0.02 -0.09 -0.04 2.28 2.13 3kf8A1 PRO 58 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 3kf8A1 PRO 58 HG2 0.07 -0.10 0.03 -0.04 2.03 2.00 3kf8A1 PRO 58 HG3 0.16 0.06 0.06 -0.04 2.03 2.26 3kf8A1 PRO 58 HD2 0.13 0.25 0.33 -0.04 3.68 4.35 3kf8A1 PRO 58 HD3 0.12 0.16 0.27 -0.04 3.65 4.16 3kf8A1 ASN 59 H 0.03 0.19 0.10 -0.55 8.53 8.30 3kf8A1 ASN 59 HA -0.01 0.01 0.47 -0.75 4.76 4.48 3kf8A1 ASN 59 HB2 0.12 0.29 0.00 -0.04 2.88 3.25 3kf8A1 ASN 59 HB3 0.03 0.13 0.19 -0.04 2.79 3.11 3kf8A1 ASN 59 HD21 0.17 0.13 -0.09 -0.04 7.03 7.20 3kf8A1 ASN 59 HD22 0.12 0.26 -0.13 -0.04 7.74 7.94 3kf8A1 LEU 60 H -1.39 0.19 0.20 -0.55 8.37 6.82 3kf8A1 LEU 60 HA -0.18 0.16 0.27 -0.75 4.35 3.84 3kf8A1 LEU 60 HB2 -0.81 -0.02 0.05 -0.04 1.64 0.82 3kf8A1 LEU 60 HB3 -0.24 -0.08 0.04 -0.04 1.64 1.32 3kf8A1 LEU 60 HG -0.81 0.12 0.12 -0.04 1.64 1.03 3kf8A1 LEU 60 HD13 -0.07 0.01 -0.07 -0.04 0.93 0.76 3kf8A1 LEU 60 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.70 3kf8A1 TYR 61 H -0.05 0.16 -0.31 -0.55 8.29 7.54 3kf8A1 TYR 61 HA -0.02 0.07 0.45 -0.75 4.56 4.31 3kf8A1 TYR 61 HB2 -0.01 0.14 -0.11 -0.04 3.06 3.04 3kf8A1 TYR 61 HB3 0.01 0.05 0.02 -0.04 2.98 3.01 3kf8A1 TYR 61 HD2 0.06 -0.03 -0.28 -0.04 7.15 6.86 3kf8A1 TYR 61 HE2 0.11 0.07 -0.17 -0.04 6.85 6.81 3kf8A1 GLY 62 H -0.02 0.47 -0.38 -0.55 8.43 7.96 3kf8A1 GLY 62 HA2 -0.01 0.06 0.54 -0.51 4.01 4.09 3kf8A1 GLY 62 HA3 -0.04 0.13 0.27 -0.51 4.01 3.86 3kf8A1 ILE 63 H -0.09 0.15 -0.45 -0.55 8.25 7.31 3kf8A1 ILE 63 HA -0.30 0.22 0.88 -0.75 4.18 4.23 3kf8A1 ILE 63 HB -0.16 0.02 -0.03 -0.04 1.89 1.67 3kf8A1 ILE 63 HG12 -0.46 0.08 -0.20 -0.04 1.49 0.87 3kf8A1 ILE 63 HG13 -0.23 -0.05 -0.49 -0.04 1.21 0.40 3kf8A1 ILE 63 HG23 -0.83 -0.01 -0.02 -0.04 0.93 0.04 3kf8A1 ILE 63 HD13 -0.58 -0.00 -0.12 -0.04 0.88 0.14 3kf8A1 TYR 64 H -0.01 0.40 0.20 -0.55 8.29 8.33 3kf8A1 TYR 64 HA -0.12 0.27 0.93 -0.75 4.56 4.89 3kf8A1 TYR 64 HB2 -0.19 0.04 -0.01 -0.04 3.06 2.85 3kf8A1 TYR 64 HB3 -0.19 -0.15 0.10 -0.04 2.98 2.70 3kf8A1 TYR 64 HD2 -0.10 -0.03 -0.03 -0.04 7.15 6.94 3kf8A1 TYR 64 HE2 0.10 0.06 -0.07 -0.04 6.85 6.89 3kf8A1 ASN 65 H -0.01 0.25 0.01 -0.55 8.53 8.23 3kf8A1 ASN 65 HA 0.14 0.25 0.44 -0.75 4.76 4.84 3kf8A1 ASN 65 HB2 0.06 0.09 -0.03 -0.04 2.88 2.96 3kf8A1 ASN 65 HB3 0.22 -0.08 0.24 -0.04 2.79 3.13 3kf8A1 ASN 65 HD21 0.00 0.09 -0.13 -0.04 7.03 6.95 3kf8A1 ASN 65 HD22 0.02 0.01 -0.23 -0.04 7.74 7.50 3kf8A1 TYR 66 H 0.36 0.18 0.22 -0.55 8.29 8.49 3kf8A1 TYR 66 HA 0.18 0.03 0.37 -0.75 4.56 4.39 3kf8A1 TYR 66 HB2 0.09 0.01 0.13 -0.04 3.06 3.25 3kf8A1 TYR 66 HB3 0.08 0.01 0.17 -0.04 2.98 3.20 3kf8A1 TYR 66 HD2 0.08 -0.03 -0.03 -0.04 7.15 7.14 3kf8A1 TYR 66 HE2 0.05 0.02 -0.02 -0.04 6.85 6.86 3kf8A1 ILE 67 H -0.51 0.59 -0.37 -0.55 8.25 7.40 3kf8A1 ILE 67 HA -0.17 0.04 0.43 -0.75 4.18 3.73 3kf8A1 ILE 67 HB -0.10 0.11 0.10 -0.04 1.89 1.96 3kf8A1 ILE 67 HG12 -0.90 0.02 0.10 -0.04 1.49 0.67 3kf8A1 ILE 67 HG13 -0.18 -0.01 0.08 -0.04 1.21 1.06 3kf8A1 ILE 67 HG23 -0.13 -0.03 -0.07 -0.04 0.93 0.66 3kf8A1 ILE 67 HD13 -0.25 -0.02 0.01 -0.04 0.88 0.58 3kf8A1 ALA 68 H -0.28 0.54 -0.32 -0.55 8.40 7.79 3kf8A1 ALA 68 HA -0.27 0.05 0.25 -0.75 4.34 3.62 3kf8A1 ALA 68 HB3 -1.11 0.03 -0.19 -0.04 1.41 0.10 3kf8A1 ASP 69 H -0.13 0.36 -0.63 -0.55 8.40 7.46 3kf8A1 ASP 69 HA 0.06 0.01 0.35 -0.75 4.63 4.30 3kf8A1 ASP 69 HB2 -0.25 0.19 0.09 -0.04 2.71 2.69 3kf8A1 ASP 69 HB3 -0.24 -0.04 0.06 -0.04 2.70 2.44 3kf8A1 HIS 70 H -0.08 0.55 -0.43 -0.55 8.41 7.91 3kf8A1 HIS 70 HA 0.06 0.14 0.85 -0.75 4.63 4.93 3kf8A1 HIS 70 HB2 0.01 0.10 0.05 -0.04 3.26 3.38 3kf8A1 HIS 70 HB3 0.05 -0.04 0.16 -0.04 3.20 3.33 3kf8A1 HIS 70 HD2 0.02 0.06 0.06 -0.04 6.97 7.07 3kf8A1 HIS 70 HE1 0.06 -0.02 -0.03 -0.04 7.75 7.71 3kf8A1 LEU 71 H 0.00 0.66 -0.15 -0.55 8.37 8.33 3kf8A1 LEU 71 HA 0.13 0.21 0.95 -0.75 4.35 4.89 3kf8A1 LEU 71 HB2 -0.10 -0.03 0.08 -0.04 1.64 1.55 3kf8A1 LEU 71 HB3 -0.02 0.03 0.14 -0.04 1.64 1.75 3kf8A1 LEU 71 HG -0.05 0.05 -0.32 -0.04 1.64 1.28 3kf8A1 LEU 71 HD13 -0.38 -0.02 -0.16 -0.04 0.93 0.32 3kf8A1 LEU 71 HD23 0.10 0.05 -0.10 -0.04 0.89 0.90 3kf8A1 ARG 72 H 0.07 0.18 -0.11 -0.55 8.46 8.05 3kf8A1 ARG 72 HA -0.23 0.10 0.54 -0.75 4.34 3.99 3kf8A1 ARG 72 HB2 -0.16 -0.02 0.09 -0.04 1.90 1.77 3kf8A1 ARG 72 HB3 -1.24 -0.03 0.16 -0.04 1.80 0.65 3kf8A1 ARG 72 HG2 -0.02 0.09 0.07 -0.04 1.67 1.77 3kf8A1 ARG 72 HG3 -0.10 -0.04 0.08 -0.04 1.67 1.58 3kf8A1 ARG 72 HD2 -0.30 0.29 0.27 -0.04 3.22 3.44 3kf8A1 ARG 72 HD3 0.09 -0.04 0.03 -0.04 3.22 3.26 3kf8A1 HIS 73 H 0.40 0.06 -0.32 -0.55 8.41 8.00 3kf8A1 HIS 73 HA -0.11 0.48 0.80 -0.75 4.63 5.05 3kf8A1 HIS 73 HB2 -0.01 0.00 0.24 -0.04 3.26 3.45 3kf8A1 HIS 73 HB3 0.01 -0.09 0.08 -0.04 3.20 3.16 3kf8A1 HIS 73 HD2 0.00 -0.02 0.03 -0.04 6.97 6.95 3kf8A1 HIS 73 HE1 0.13 0.27 0.14 -0.04 7.75 8.24 3kf8A1 VAL 74 H -0.11 0.49 -0.47 -0.55 8.24 7.60 3kf8A1 VAL 74 HA -0.15 0.37 1.11 -0.75 4.13 4.70 3kf8A1 VAL 74 HB -0.08 0.00 0.07 -0.04 2.12 2.07 3kf8A1 VAL 74 HG13 -0.05 -0.02 -0.20 -0.04 0.97 0.67 3kf8A1 VAL 74 HG23 -0.47 -0.03 -0.20 -0.04 0.95 0.20 3kf8A1 VAL 75 H -0.02 0.41 0.27 -0.55 8.24 8.35 3kf8A1 VAL 75 HA 0.14 0.20 0.85 -0.75 4.13 4.57 3kf8A1 VAL 75 HB 0.09 0.09 -0.04 -0.04 2.12 2.23 3kf8A1 VAL 75 HG13 0.06 -0.00 -0.26 -0.04 0.97 0.72 3kf8A1 VAL 75 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.81 3kf8A1 LEU 76 H 0.10 0.23 0.06 -0.55 8.37 8.22 3kf8A1 LEU 76 HA 0.05 0.27 0.66 -0.75 4.35 4.57 3kf8A1 LEU 76 HB2 0.21 0.02 0.07 -0.04 1.64 1.89 3kf8A1 LEU 76 HB3 0.24 0.08 -0.30 -0.04 1.64 1.62 3kf8A1 LEU 76 HG 0.08 -0.08 -0.25 -0.04 1.64 1.36 3kf8A1 LEU 76 HD13 0.61 0.00 -0.10 -0.04 0.93 1.40 3kf8A1 LEU 76 HD23 0.06 0.01 -0.40 -0.04 0.89 0.52 3kf8A1 VAL 77 H 0.10 0.61 0.10 -0.55 8.24 8.51 3kf8A1 VAL 77 HA 0.11 0.17 0.67 -0.75 4.13 4.31 3kf8A1 VAL 77 HB 0.08 0.03 0.14 -0.04 2.12 2.34 3kf8A1 VAL 77 HG13 0.08 -0.01 -0.11 -0.04 0.97 0.89 3kf8A1 VAL 77 HG23 0.06 0.02 -0.19 -0.04 0.95 0.80 3kf8A1 ASN 78 H 0.12 0.27 0.03 -0.55 8.53 8.40 3kf8A1 ASN 78 HA 0.09 0.03 0.31 -0.75 4.76 4.44 3kf8A1 ASN 78 HB2 0.15 0.02 -0.11 -0.04 2.88 2.89 3kf8A1 ASN 78 HB3 0.32 -0.13 0.58 -0.04 2.79 3.52 3kf8A1 ASN 78 HD21 0.12 0.05 -0.02 -0.04 7.03 7.13 3kf8A1 ASN 78 HD22 0.17 0.73 0.05 -0.04 7.74 8.65 3kf8A1 ASN 79 H 0.20 0.22 0.19 -0.55 8.53 8.60 3kf8A1 ASN 79 HA -0.13 0.16 0.59 -0.75 4.76 4.63 3kf8A1 ASN 79 HB2 -0.63 0.02 0.09 -0.04 2.88 2.32 3kf8A1 ASN 79 HB3 -0.50 -0.02 -0.20 -0.04 2.79 2.03 3kf8A1 ASN 79 HD21 -0.06 0.45 0.21 -0.04 7.03 7.58 3kf8A1 ASN 79 HD22 -0.28 0.19 0.14 -0.04 7.74 7.75 3kf8A1 TYR 80 H 0.30 0.53 0.02 -0.55 8.29 8.59 3kf8A1 TYR 80 HA -0.09 0.17 0.83 -0.75 4.56 4.71 3kf8A1 TYR 80 HB2 -0.02 0.08 0.20 -0.04 3.06 3.27 3kf8A1 TYR 80 HB3 -0.15 0.01 -0.03 -0.04 2.98 2.77 3kf8A1 TYR 80 HD2 -0.16 -0.07 0.13 -0.04 7.15 7.02 3kf8A1 TYR 80 HE2 -0.02 0.05 0.03 -0.04 6.85 6.87 3kf8A1 PRO 81 HA -0.19 0.14 0.50 -0.51 4.44 4.38 3kf8A1 PRO 81 HB2 -0.63 -0.01 -0.05 -0.04 2.28 1.54 3kf8A1 PRO 81 HB3 -1.47 0.02 0.01 -0.04 2.02 0.54 3kf8A1 PRO 81 HG2 -0.35 0.01 0.20 -0.04 2.03 1.84 3kf8A1 PRO 81 HG3 -0.76 -0.00 0.14 -0.04 2.03 1.36 3kf8A1 PRO 81 HD2 -0.63 0.03 0.30 -0.04 3.68 3.34 3kf8A1 PRO 81 HD3 -0.22 0.24 0.21 -0.04 3.65 3.84 3kf8A1 VAL 82 H -0.03 0.63 0.35 -0.55 8.24 8.64 3kf8A1 VAL 82 HA -0.04 0.19 0.94 -0.75 4.13 4.47 3kf8A1 VAL 82 HB -0.02 -0.01 0.10 -0.04 2.12 2.15 3kf8A1 VAL 82 HG13 -0.07 -0.01 -0.17 -0.04 0.97 0.68 3kf8A1 VAL 82 HG23 0.00 0.04 -0.14 -0.04 0.95 0.81 3kf8A1 ASN 83 H -0.25 0.17 0.21 -0.55 8.53 8.11 3kf8A1 ASN 83 HA -0.28 0.23 0.77 -0.75 4.76 4.72 3kf8A1 ASN 83 HB2 -1.61 0.02 0.11 -0.04 2.88 1.35 3kf8A1 ASN 83 HB3 -0.53 -0.10 0.24 -0.04 2.79 2.35 3kf8A1 ASN 83 HD21 -0.05 -0.02 0.00 -0.04 7.03 6.93 3kf8A1 ASN 83 HD22 -0.42 0.05 0.01 -0.04 7.74 7.34 3kf8A1 GLN 84 H -0.19 0.17 0.19 -0.55 8.47 8.09 3kf8A1 GLN 84 HA -0.08 0.22 0.94 -0.75 4.36 4.69 3kf8A1 GLN 84 HB2 -0.11 0.03 -0.33 -0.04 2.15 1.70 3kf8A1 GLN 84 HB3 -0.08 -0.01 -0.13 -0.04 2.02 1.76 3kf8A1 GLN 84 HG2 -0.07 0.02 -0.10 -0.04 2.40 2.22 3kf8A1 GLN 84 HG3 -0.13 -0.05 -0.31 -0.04 2.39 1.87 3kf8A1 GLN 84 HE21 -0.05 0.15 -0.21 -0.04 6.97 6.82 3kf8A1 GLN 84 HE22 -0.07 -0.05 -0.19 -0.04 7.69 7.34 3kf8A1 ILE 85 H -0.05 0.58 0.31 -0.55 8.25 8.54 3kf8A1 ILE 85 HA -0.08 0.29 1.13 -0.75 4.18 4.77 3kf8A1 ILE 85 HB -0.02 0.00 -0.07 -0.04 1.89 1.76 3kf8A1 ILE 85 HG12 -0.04 0.07 -0.19 -0.04 1.49 1.29 3kf8A1 ILE 85 HG13 -0.05 -0.03 -0.51 -0.04 1.21 0.58 3kf8A1 ILE 85 HG23 -0.02 -0.02 -0.32 -0.04 0.93 0.53 3kf8A1 ILE 85 HD13 -0.01 -0.01 -0.19 -0.04 0.88 0.63 3kf8A1 ASN 86 H -0.09 0.49 0.21 -0.55 8.53 8.60 3kf8A1 ASN 86 HA -0.04 0.36 1.06 -0.75 4.76 5.39 3kf8A1 ASN 86 HB2 -0.09 -0.03 -0.21 -0.04 2.88 2.51 3kf8A1 ASN 86 HB3 -0.13 0.02 -0.38 -0.04 2.79 2.26 3kf8A1 ASN 86 HD21 -0.06 -0.06 -0.15 -0.04 7.03 6.72 3kf8A1 ASN 86 HD22 -0.07 -0.02 -0.15 -0.04 7.74 7.47 3kf8A1 ILE 87 H -0.00 0.57 0.28 -0.55 8.25 8.55 3kf8A1 ILE 87 HA 0.05 0.29 0.93 -0.75 4.18 4.69 3kf8A1 ILE 87 HB 0.04 -0.02 0.02 -0.04 1.89 1.90 3kf8A1 ILE 87 HG12 0.01 0.02 -0.18 -0.04 1.49 1.30 3kf8A1 ILE 87 HG13 0.01 -0.05 -0.37 -0.04 1.21 0.77 3kf8A1 ILE 87 HG23 0.02 0.00 -0.32 -0.04 0.93 0.59 3kf8A1 ILE 87 HD13 0.02 -0.00 -0.24 -0.04 0.88 0.62 3kf8A1 PHE 88 H 0.19 0.26 0.25 -0.55 8.34 8.48 3kf8A1 PHE 88 HA -0.06 0.24 0.91 -0.75 4.62 4.95 3kf8A1 PHE 88 HB2 -0.10 0.11 0.22 -0.04 3.15 3.33 3kf8A1 PHE 88 HB3 -0.08 -0.03 -0.11 -0.04 3.06 2.80 3kf8A1 PHE 88 HD2 -0.09 0.02 0.01 -0.04 7.28 7.18 3kf8A1 PHE 88 HE2 -0.07 -0.03 -0.02 -0.04 7.38 7.22 3kf8A1 PHE 88 HZ -1.11 0.03 0.08 -0.04 7.32 6.27 3kf8A1 GLY 89 H -0.25 0.51 0.35 -0.55 8.43 8.50 3kf8A1 GLY 89 HA2 -0.99 0.03 0.36 -0.51 4.01 2.91 3kf8A1 GLY 89 HA3 -0.42 0.03 0.37 -0.51 4.01 3.48 3kf8A1 LYS 90 H -0.22 0.63 0.36 -0.55 8.42 8.64 3kf8A1 LYS 90 HA -0.19 0.45 0.81 -0.75 4.32 4.64 3kf8A1 LYS 90 HB2 -0.19 -0.06 0.11 -0.04 1.87 1.69 3kf8A1 LYS 90 HB3 -0.28 -0.01 -0.04 -0.04 1.79 1.42 3kf8A1 LYS 90 HG2 -0.19 0.19 -0.09 -0.04 1.46 1.33 3kf8A1 LYS 90 HG3 -0.20 -0.09 0.03 -0.04 1.46 1.15 3kf8A1 LYS 90 HD2 -0.23 -0.06 0.01 -0.04 1.69 1.37 3kf8A1 LYS 90 HD3 -0.24 0.01 0.05 -0.04 1.68 1.46 3kf8A1 LYS 90 HE2 -0.14 0.14 0.05 -0.04 2.99 3.00 3kf8A1 LYS 90 HE3 -0.16 -0.08 0.00 -0.04 2.99 2.70 3kf8A1 ILE 91 H -0.16 0.53 0.18 -0.55 8.25 8.25 3kf8A1 ILE 91 HA -0.03 0.12 0.68 -0.75 4.18 4.20 3kf8A1 ILE 91 HB -0.07 0.12 0.11 -0.04 1.89 2.02 3kf8A1 ILE 91 HG12 0.00 -0.03 -0.10 -0.04 1.49 1.32 3kf8A1 ILE 91 HG13 -0.08 0.15 -0.02 -0.04 1.21 1.22 3kf8A1 ILE 91 HG23 0.06 -0.03 -0.25 -0.04 0.93 0.67 3kf8A1 ILE 91 HD13 0.00 0.00 -0.09 -0.04 0.88 0.76 3kf8A1 VAL 92 H 0.03 0.66 0.41 -0.55 8.24 8.79 3kf8A1 VAL 92 HA 0.02 0.14 0.88 -0.75 4.13 4.41 3kf8A1 VAL 92 HB 0.06 0.07 -0.01 -0.04 2.12 2.20 3kf8A1 VAL 92 HG13 0.16 -0.01 -0.10 -0.04 0.97 0.98 3kf8A1 VAL 92 HG23 0.02 -0.00 -0.10 -0.04 0.95 0.83 3kf8A1 TYR 93 H 0.14 0.15 0.19 -0.55 8.29 8.22 3kf8A1 TYR 93 HA 0.07 0.13 0.67 -0.75 4.56 4.68 3kf8A1 TYR 93 HB2 0.05 0.14 -0.22 -0.04 3.06 2.98 3kf8A1 TYR 93 HB3 0.03 -0.12 -0.03 -0.04 2.98 2.83 3kf8A1 TYR 93 HD2 0.01 -0.01 -0.13 -0.04 7.15 6.98 3kf8A1 TYR 93 HE2 -0.02 -0.01 -0.10 -0.04 6.85 6.68 3kf8A1 GLU 94 H -0.56 0.25 0.17 -0.55 8.60 7.91 3kf8A1 GLU 94 HA -0.23 0.30 1.08 -0.75 4.29 4.69 3kf8A1 GLU 94 HB2 -0.23 0.00 0.07 -0.04 2.09 1.89 3kf8A1 GLU 94 HB3 -0.28 -0.00 -0.08 -0.04 1.99 1.58 3kf8A1 GLU 94 HG2 0.14 0.09 -0.11 -0.04 2.34 2.41 3kf8A1 GLU 94 HG3 0.04 -0.05 -0.39 -0.04 2.34 1.90 3kf8A1 GLN 95 H -0.23 0.43 0.29 -0.55 8.47 8.42 3kf8A1 GLN 95 HA -0.41 0.12 0.83 -0.75 4.36 4.15 3kf8A1 GLN 95 HB2 -0.26 0.02 -0.21 -0.04 2.15 1.66 3kf8A1 GLN 95 HB3 -0.05 -0.05 0.09 -0.04 2.02 1.97 3kf8A1 GLN 95 HG2 -0.04 0.04 -0.17 -0.04 2.40 2.19 3kf8A1 GLN 95 HG3 -0.06 0.03 0.04 -0.04 2.39 2.36 3kf8A1 GLN 95 HE21 0.12 -0.00 -0.08 -0.04 6.97 6.98 3kf8A1 GLN 95 HE22 0.33 0.01 -0.10 -0.04 7.69 7.89 3kf8A1 TYR 96 H -0.26 0.21 0.16 -0.55 8.29 7.85 3kf8A1 TYR 96 HA -0.12 0.25 1.08 -0.75 4.56 5.02 3kf8A1 TYR 96 HB2 -0.08 0.01 0.11 -0.04 3.06 3.06 3kf8A1 TYR 96 HB3 -0.10 0.05 0.04 -0.04 2.98 2.94 3kf8A1 TYR 96 HD2 -0.17 0.11 -0.23 -0.04 7.15 6.82 3kf8A1 TYR 96 HE2 -0.20 0.02 -0.26 -0.04 6.85 6.37 3kf8A1 LYS 97 H 0.10 0.64 0.34 -0.55 8.42 8.95 3kf8A1 LYS 97 HA 0.05 0.21 1.00 -0.75 4.32 4.83 3kf8A1 LYS 97 HB2 0.11 -0.03 0.02 -0.04 1.87 1.93 3kf8A1 LYS 97 HB3 0.06 -0.04 -0.01 -0.04 1.79 1.77 3kf8A1 LYS 97 HG2 0.02 0.06 -0.09 -0.04 1.46 1.42 3kf8A1 LYS 97 HG3 0.04 -0.02 -0.39 -0.04 1.46 1.04 3kf8A1 LYS 97 HD2 0.02 -0.01 -0.12 -0.04 1.69 1.54 3kf8A1 LYS 97 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.57 3kf8A1 LYS 97 HE2 0.01 0.02 -0.07 -0.04 2.99 2.90 3kf8A1 LYS 97 HE3 0.02 0.00 -0.12 -0.04 2.99 2.86 3kf8A1 GLU 98 H 0.02 0.17 0.07 -0.55 8.60 8.32 3kf8A1 GLU 98 HA 0.04 0.23 1.08 -0.75 4.29 4.90 3kf8A1 GLU 98 HB2 -0.00 -0.00 0.14 -0.04 2.09 2.18 3kf8A1 GLU 98 HB3 -0.01 0.05 0.13 -0.04 1.99 2.12 3kf8A1 GLU 98 HG2 -0.01 0.02 -0.12 -0.04 2.34 2.19 3kf8A1 GLU 98 HG3 0.02 -0.09 -0.47 -0.04 2.34 1.76 3kf8A1 LYS 99 H 0.07 0.06 0.03 -0.55 8.42 8.02 3kf8A1 LYS 99 HA -0.14 0.01 0.36 -0.75 4.32 3.80 3kf8A1 LYS 99 HB2 0.01 0.01 0.02 -0.04 1.87 1.87 3kf8A1 LYS 99 HB3 -0.51 0.04 0.03 -0.04 1.79 1.31 3kf8A1 LYS 99 HG2 -0.05 0.01 0.04 -0.04 1.46 1.42 3kf8A1 LYS 99 HG3 0.05 -0.06 0.01 -0.04 1.46 1.42 3kf8A1 LYS 99 HD2 0.17 -0.01 -0.06 -0.04 1.69 1.76 3kf8A1 LYS 99 HD3 0.09 0.03 -0.03 -0.04 1.68 1.73 3kf8A1 LYS 99 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 3kf8A1 LYS 99 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 3kf8A1 GLU 100 H -0.40 0.13 0.21 -0.55 8.60 7.99 3kf8A1 GLU 100 HA -0.20 0.23 1.15 -0.75 4.29 4.72 3kf8A1 GLU 100 HB2 -0.09 0.04 0.06 -0.04 2.09 2.05 3kf8A1 GLU 100 HB3 -0.11 0.06 0.01 -0.04 1.99 1.91 3kf8A1 GLU 100 HG2 -0.16 -0.08 0.17 -0.04 2.34 2.23 3kf8A1 GLU 100 HG3 -0.14 0.00 0.08 -0.04 2.34 2.24 3kf8A1 PHE 101 H 0.01 0.81 0.29 -0.55 8.34 8.89 3kf8A1 PHE 101 HA 0.01 0.19 0.87 -0.75 4.62 4.93 3kf8A1 PHE 101 HB2 0.02 0.03 0.04 -0.04 3.15 3.20 3kf8A1 PHE 101 HB3 0.02 -0.15 0.19 -0.04 3.06 3.07 3kf8A1 PHE 101 HD2 0.03 0.02 -0.14 -0.04 7.28 7.16 3kf8A1 PHE 101 HE2 0.06 -0.01 -0.11 -0.04 7.38 7.29 3kf8A1 PHE 101 HZ 0.03 -0.01 -0.09 -0.04 7.32 7.21 3kf8A1 ASN 102 H 0.21 0.19 0.13 -0.55 8.53 8.51 3kf8A1 ASN 102 HA 0.07 0.10 0.53 -0.75 4.76 4.71 3kf8A1 ASN 102 HB2 0.07 0.03 0.14 -0.04 2.88 3.07 3kf8A1 ASN 102 HB3 0.06 0.01 0.23 -0.04 2.79 3.04 3kf8A1 ASN 102 HD21 0.02 0.02 -0.01 -0.04 7.03 7.01 3kf8A1 ASN 102 HD22 0.02 -0.00 0.03 -0.04 7.74 7.75 3kf8A1 GLY 103 H 0.05 0.30 0.25 -0.55 8.43 8.49 3kf8A1 GLY 103 HA2 0.03 0.02 0.32 -0.51 4.01 3.87 3kf8A1 GLY 103 HA3 0.03 0.06 0.40 -0.51 4.01 4.00 3kf8A1 VAL 104 H 0.11 -0.10 -1.66 -0.55 8.24 6.04 3kf8A1 VAL 104 HA 0.08 0.21 0.77 -0.75 4.13 4.44 3kf8A1 VAL 104 HB 0.31 -0.20 -0.07 -0.04 2.12 2.13 3kf8A1 VAL 104 HG13 0.12 0.00 -0.25 -0.04 0.97 0.80 3kf8A1 VAL 104 HG23 0.05 0.17 -0.11 -0.04 0.95 1.02 3kf8A1 GLU 105 H 0.06 0.35 0.12 -0.55 8.60 8.59 3kf8A1 GLU 105 HA 0.03 0.25 0.80 -0.75 4.29 4.62 3kf8A1 GLU 105 HB2 0.01 -0.05 0.08 -0.04 2.09 2.09 3kf8A1 GLU 105 HB3 0.00 0.06 -0.01 -0.04 1.99 2.00 3kf8A1 GLU 105 HG2 0.02 0.01 -0.13 -0.04 2.34 2.20 3kf8A1 GLU 105 HG3 0.00 -0.01 -0.03 -0.04 2.34 2.27 3kf8A1 GLU 106 H 0.12 0.52 0.05 -0.55 8.60 8.74 3kf8A1 GLU 106 HA -0.03 0.10 0.79 -0.75 4.29 4.40 3kf8A1 GLU 106 HB2 0.47 -0.02 -0.01 -0.04 2.09 2.48 3kf8A1 GLU 106 HB3 0.10 0.00 -0.03 -0.04 1.99 2.02 3kf8A1 GLU 106 HG2 0.09 0.05 -0.12 -0.04 2.34 2.33 3kf8A1 GLU 106 HG3 0.30 -0.07 -0.51 -0.04 2.34 2.02 3kf8A1 SER 107 H -0.22 0.14 0.19 -0.55 8.46 8.03 3kf8A1 SER 107 HA -0.00 0.32 1.13 -0.75 4.49 5.19 3kf8A1 SER 107 HB2 -0.13 -0.13 0.14 -0.04 3.95 3.80 3kf8A1 SER 107 HB3 -0.09 0.08 0.12 -0.04 3.93 4.00 3kf8A1 TYR 108 H 0.12 0.72 0.42 -0.55 8.29 9.01 3kf8A1 TYR 108 HA -0.02 0.01 1.07 -0.75 4.56 4.87 3kf8A1 TYR 108 HB2 0.02 -0.05 -0.02 -0.04 3.06 2.97 3kf8A1 TYR 108 HB3 0.02 0.12 0.11 -0.04 2.98 3.19 3kf8A1 TYR 108 HD2 0.04 0.02 -0.32 -0.04 7.15 6.84 3kf8A1 TYR 108 HE2 0.08 0.01 -0.15 -0.04 6.85 6.76 3kf8A1 VAL 109 H 0.13 0.92 0.40 -0.55 8.24 9.14 3kf8A1 VAL 109 HA 0.02 0.26 1.07 -0.75 4.13 4.72 3kf8A1 VAL 109 HB -0.07 -0.01 -0.06 -0.04 2.12 1.94 3kf8A1 VAL 109 HG13 -0.23 -0.01 -0.19 -0.04 0.97 0.51 3kf8A1 VAL 109 HG23 -0.73 -0.03 -0.26 -0.04 0.95 -0.11 3kf8A1 ILE 110 H 0.02 0.65 0.37 -0.55 8.25 8.75 3kf8A1 ILE 110 HA 0.07 0.32 1.13 -0.75 4.18 4.95 3kf8A1 ILE 110 HB 0.05 -0.05 0.13 -0.04 1.89 1.98 3kf8A1 ILE 110 HG12 0.06 0.06 0.02 -0.04 1.49 1.59 3kf8A1 ILE 110 HG13 0.06 -0.10 -0.33 -0.04 1.21 0.80 3kf8A1 ILE 110 HG23 0.12 0.01 -0.14 -0.04 0.93 0.88 3kf8A1 ILE 110 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.77 3kf8A1 LEU 111 H 0.09 0.58 0.32 -0.55 8.37 8.81 3kf8A1 LEU 111 HA 0.07 0.45 1.04 -0.75 4.35 5.15 3kf8A1 LEU 111 HB2 0.09 -0.03 -0.11 -0.04 1.64 1.55 3kf8A1 LEU 111 HB3 0.09 -0.00 0.05 -0.04 1.64 1.74 3kf8A1 LEU 111 HG 0.12 -0.09 -0.39 -0.04 1.64 1.24 3kf8A1 LEU 111 HD13 0.20 0.00 -0.18 -0.04 0.93 0.91 3kf8A1 LEU 111 HD23 0.17 0.01 -0.07 -0.04 0.89 0.96 3kf8A1 VAL 112 H 0.15 0.30 0.30 -0.55 8.24 8.44 3kf8A1 VAL 112 HA 0.09 0.28 0.81 -0.75 4.13 4.56 3kf8A1 VAL 112 HB 0.18 -0.11 0.05 -0.04 2.12 2.19 3kf8A1 VAL 112 HG13 0.05 0.01 -0.22 -0.04 0.97 0.77 3kf8A1 VAL 112 HG23 0.14 0.01 -0.20 -0.04 0.95 0.86 3kf8A1 ILE 113 H 0.04 0.58 0.22 -0.55 8.25 8.54 3kf8A1 ILE 113 HA -0.02 0.35 1.02 -0.75 4.18 4.78 3kf8A1 ILE 113 HB 0.00 0.03 -0.06 -0.04 1.89 1.82 3kf8A1 ILE 113 HG12 -0.01 0.00 -0.29 -0.04 1.49 1.15 3kf8A1 ILE 113 HG13 -0.04 0.07 -0.35 -0.04 1.21 0.86 3kf8A1 ILE 113 HG23 -0.10 -0.03 -0.48 -0.04 0.93 0.27 3kf8A1 ILE 113 HD13 0.04 0.01 -0.61 -0.04 0.88 0.28 3kf8A1 SER 114 H -0.07 0.55 0.26 -0.55 8.46 8.66 3kf8A1 SER 114 HA 0.03 0.44 1.19 -0.75 4.49 5.40 3kf8A1 SER 114 HB2 0.08 -0.00 -0.10 -0.04 3.95 3.88 3kf8A1 SER 114 HB3 0.04 0.02 0.13 -0.04 3.93 4.08 3kf8A1 ASP 115 H 0.04 0.33 0.33 -0.55 8.40 8.56 3kf8A1 ASP 115 HA -0.34 0.09 0.85 -0.75 4.63 4.47 3kf8A1 ASP 115 HB2 0.24 -0.00 0.19 -0.04 2.71 3.09 3kf8A1 ASP 115 HB3 -0.29 0.43 0.25 -0.04 2.70 3.06 3kf8A1 PHE 116 H 0.19 0.12 0.15 -0.55 8.34 8.24 3kf8A1 PHE 116 HA 0.04 -0.01 0.30 -0.75 4.62 4.19 3kf8A1 PHE 116 HB2 0.09 -0.03 -0.57 -0.04 3.15 2.59 3kf8A1 PHE 116 HB3 0.25 0.34 -0.38 -0.04 3.06 3.23 3kf8A1 PHE 116 HD2 0.04 0.00 -0.05 -0.04 7.28 7.23 3kf8A1 PHE 116 HE2 0.02 -0.00 -0.00 -0.04 7.38 7.36 3kf8A1 PHE 116 HZ 0.03 0.00 0.01 -0.04 7.32 7.32 3kf8A1 ILE 117 H 0.14 0.06 -0.31 -0.55 8.25 7.60 3kf8A1 ILE 117 HA -0.24 0.25 1.20 -0.75 4.18 4.64 3kf8A1 ILE 117 HB -0.36 0.01 0.01 -0.04 1.89 1.50 3kf8A1 ILE 117 HG12 0.04 -0.06 0.07 -0.04 1.49 1.51 3kf8A1 ILE 117 HG13 -0.40 -0.03 -0.00 -0.04 1.21 0.73 3kf8A1 ILE 117 HG23 -0.44 0.08 -0.06 -0.04 0.93 0.47 3kf8A1 ILE 117 HD13 -0.86 0.01 -0.02 -0.04 0.88 -0.02 3kf8A1 GLY 118 H -0.21 0.15 0.14 -0.55 8.43 7.97 3kf8A1 GLY 118 HA2 -0.14 0.04 0.30 -0.51 4.01 3.70 3kf8A1 GLY 118 HA3 -0.12 0.16 0.70 -0.51 4.01 4.24 3kf8A1 ILE 119 H -0.06 0.19 0.06 -0.55 8.25 7.89 3kf8A1 ILE 119 HA -0.08 0.11 0.75 -0.75 4.18 4.21 3kf8A1 ILE 119 HB -0.03 0.07 0.05 -0.04 1.89 1.94 3kf8A1 ILE 119 HG12 -0.06 -0.06 0.01 -0.04 1.49 1.34 3kf8A1 ILE 119 HG13 -0.04 0.06 -0.00 -0.04 1.21 1.18 3kf8A1 ILE 119 HG23 -0.03 0.01 -0.03 -0.04 0.93 0.83 3kf8A1 ILE 119 HD13 -0.08 0.02 -0.14 -0.04 0.88 0.64 3kf8A1 ASP 120 H -0.04 0.10 0.09 -0.55 8.40 8.01 3kf8A1 ASP 120 HA -0.00 -0.02 0.34 -0.75 4.63 4.19 3kf8A1 ASP 120 HB2 -0.00 -0.05 -0.28 -0.04 2.71 2.33 3kf8A1 ASP 120 HB3 0.01 0.21 0.30 -0.04 2.70 3.18 3kf8A1 SER 121 H -0.01 0.11 -0.12 -0.55 8.46 7.89 3kf8A1 SER 121 HA 0.05 0.19 0.48 -0.75 4.49 4.46 3kf8A1 SER 121 HB2 0.08 -0.22 0.07 -0.04 3.95 3.84 3kf8A1 SER 121 HB3 -0.02 0.22 -0.48 -0.04 3.93 3.61 3kf8A1 LYS 122 H 0.03 0.22 -0.44 -0.55 8.42 7.68 3kf8A1 LYS 122 HA 0.04 0.45 1.07 -0.75 4.32 5.12 3kf8A1 LYS 122 HB2 0.03 0.00 -0.03 -0.04 1.87 1.83 3kf8A1 LYS 122 HB3 0.04 0.01 -0.07 -0.04 1.79 1.73 3kf8A1 LYS 122 HG2 0.07 0.04 -0.23 -0.04 1.46 1.30 3kf8A1 LYS 122 HG3 0.04 -0.17 -0.21 -0.04 1.46 1.08 3kf8A1 LYS 122 HD2 0.03 0.02 -0.08 -0.04 1.69 1.62 3kf8A1 LYS 122 HD3 0.06 0.03 -0.12 -0.04 1.68 1.61 3kf8A1 LYS 122 HE2 0.05 -0.03 -0.05 -0.04 2.99 2.92 3kf8A1 LYS 122 HE3 0.08 0.04 -0.05 -0.04 2.99 3.03 3kf8A1 ILE 123 H 0.04 0.42 0.25 -0.55 8.25 8.41 3kf8A1 ILE 123 HA 0.05 0.15 0.73 -0.75 4.18 4.36 3kf8A1 ILE 123 HB 0.05 0.07 -0.31 -0.04 1.89 1.66 3kf8A1 ILE 123 HG12 0.07 0.17 -0.22 -0.04 1.49 1.47 3kf8A1 ILE 123 HG13 0.07 -0.03 0.02 -0.04 1.21 1.22 3kf8A1 ILE 123 HG23 0.04 -0.00 -0.18 -0.04 0.93 0.75 3kf8A1 ILE 123 HD13 0.06 -0.00 -0.18 -0.04 0.88 0.71 3kf8A1 ARG 124 H 0.07 0.21 0.15 -0.55 8.46 8.34 3kf8A1 ARG 124 HA 0.08 0.17 0.75 -0.75 4.34 4.60 3kf8A1 ARG 124 HB2 0.05 -0.03 0.14 -0.04 1.90 2.02 3kf8A1 ARG 124 HB3 0.10 0.13 0.21 -0.04 1.80 2.20 3kf8A1 ARG 124 HG2 0.09 -0.01 -0.13 -0.04 1.67 1.58 3kf8A1 ARG 124 HG3 0.10 0.04 0.05 -0.04 1.67 1.82 3kf8A1 ARG 124 HD2 0.06 -0.03 -0.06 -0.04 3.22 3.14 3kf8A1 ARG 124 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 3kf8A1 VAL 125 H 0.09 0.70 0.44 -0.55 8.24 8.93 3kf8A1 VAL 125 HA 0.08 0.12 0.92 -0.75 4.13 4.49 3kf8A1 VAL 125 HB 0.07 -0.04 -0.05 -0.04 2.12 2.06 3kf8A1 VAL 125 HG13 0.07 -0.01 -0.24 -0.04 0.97 0.75 3kf8A1 VAL 125 HG23 0.05 0.01 -0.30 -0.04 0.95 0.67 3kf8A1 ARG 126 H 0.08 0.76 0.40 -0.55 8.46 9.15 3kf8A1 ARG 126 HA 0.09 0.27 1.17 -0.75 4.34 5.12 3kf8A1 ARG 126 HB2 0.07 -0.02 -0.10 -0.04 1.90 1.81 3kf8A1 ARG 126 HB3 0.06 -0.02 0.07 -0.04 1.80 1.87 3kf8A1 ARG 126 HG2 0.02 -0.05 -0.12 -0.04 1.67 1.49 3kf8A1 ARG 126 HG3 0.06 0.09 0.09 -0.04 1.67 1.87 3kf8A1 ARG 126 HD2 -0.12 -0.04 -0.09 -0.04 3.22 2.93 3kf8A1 ARG 126 HD3 0.01 0.00 -0.08 -0.04 3.22 3.11 3kf8A1 LEU 127 H 0.14 0.67 0.42 -0.55 8.37 9.05 3kf8A1 LEU 127 HA 0.13 0.15 0.84 -0.75 4.35 4.72 3kf8A1 LEU 127 HB2 0.11 0.04 -0.35 -0.04 1.64 1.40 3kf8A1 LEU 127 HB3 0.13 -0.02 -0.08 -0.04 1.64 1.63 3kf8A1 LEU 127 HG 0.11 0.09 -0.05 -0.04 1.64 1.76 3kf8A1 LEU 127 HD13 0.07 0.03 -0.07 -0.04 0.93 0.91 3kf8A1 LEU 127 HD23 0.21 -0.01 -0.27 -0.04 0.89 0.78 3kf8A1 SER 128 H 0.10 0.18 0.20 -0.55 8.46 8.39 3kf8A1 SER 128 HA -0.17 0.21 0.79 -0.75 4.49 4.57 3kf8A1 SER 128 HB2 -0.23 0.05 0.24 -0.04 3.95 3.97 3kf8A1 SER 128 HB3 -0.03 0.11 0.18 -0.04 3.93 4.15 3kf8A1 GLN 129 H -0.21 0.59 0.22 -0.55 8.47 8.52 3kf8A1 GLN 129 HA -0.07 0.09 0.33 -0.75 4.36 3.96 3kf8A1 GLN 129 HB2 -0.14 0.05 0.07 -0.04 2.15 2.08 3kf8A1 GLN 129 HB3 -0.09 0.04 -0.05 -0.04 2.02 1.87 3kf8A1 GLN 129 HG2 -0.32 -0.01 -0.10 -0.04 2.40 1.94 3kf8A1 GLN 129 HG3 -0.18 -0.00 -0.33 -0.04 2.39 1.83 3kf8A1 GLN 129 HE21 -0.12 0.04 -0.03 -0.04 6.97 6.83 3kf8A1 GLN 129 HE22 -0.12 -0.02 -0.04 -0.04 7.69 7.47 3kf8A1 GLU 130 H -0.07 0.11 -0.11 -0.55 8.60 7.98 3kf8A1 GLU 130 HA -0.01 0.10 0.38 -0.75 4.29 4.01 3kf8A1 GLU 130 HB2 -0.03 -0.06 0.09 -0.04 2.09 2.05 3kf8A1 GLU 130 HB3 -0.02 0.09 0.00 -0.04 1.99 2.02 3kf8A1 GLU 130 HG2 -0.04 0.06 0.05 -0.04 2.34 2.37 3kf8A1 GLU 130 HG3 -0.07 -0.09 0.11 -0.04 2.34 2.25 3kf8A1 GLN 131 H 0.02 0.06 -0.22 -0.55 8.47 7.78 3kf8A1 GLN 131 HA 0.01 0.10 0.30 -0.75 4.36 4.02 3kf8A1 GLN 131 HB2 0.07 0.05 -0.03 -0.04 2.15 2.21 3kf8A1 GLN 131 HB3 0.03 0.05 0.00 -0.04 2.02 2.06 3kf8A1 GLN 131 HG2 0.02 0.08 0.03 -0.04 2.40 2.49 3kf8A1 GLN 131 HG3 0.02 -0.17 0.09 -0.04 2.39 2.29 3kf8A1 GLN 131 HE21 0.04 0.52 0.08 -0.04 6.97 7.57 3kf8A1 GLN 131 HE22 0.02 0.02 -0.10 -0.04 7.69 7.59 3kf8A1 PHE 132 H 0.17 0.23 -0.52 -0.55 8.34 7.67 3kf8A1 PHE 132 HA -0.02 0.04 0.34 -0.75 4.62 4.23 3kf8A1 PHE 132 HB2 -0.02 0.03 -0.06 -0.04 3.15 3.06 3kf8A1 PHE 132 HB3 -0.07 0.10 0.10 -0.04 3.06 3.15 3kf8A1 PHE 132 HD2 -0.05 0.04 -0.23 -0.04 7.28 7.00 3kf8A1 PHE 132 HE2 -0.02 -0.02 -0.49 -0.04 7.38 6.80 3kf8A1 PHE 132 HZ 0.09 -0.04 -0.16 -0.04 7.32 7.17 3kf8A1 LYS 133 H 0.14 0.65 0.03 -0.55 8.42 8.69 3kf8A1 LYS 133 HA -0.03 0.23 0.52 -0.75 4.32 4.29 3kf8A1 LYS 133 HB2 0.03 0.06 0.15 -0.04 1.87 2.06 3kf8A1 LYS 133 HB3 0.01 -0.03 0.01 -0.04 1.79 1.74 3kf8A1 LYS 133 HG2 0.05 -0.02 0.04 -0.04 1.46 1.48 3kf8A1 LYS 133 HG3 0.18 -0.03 0.02 -0.04 1.46 1.59 3kf8A1 LYS 133 HD2 -0.02 -0.06 -0.03 -0.04 1.69 1.54 3kf8A1 LYS 133 HD3 -0.00 -0.01 -0.13 -0.04 1.68 1.51 3kf8A1 LYS 133 HE2 -0.00 0.04 -0.03 -0.04 2.99 2.95 3kf8A1 LYS 133 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3kf8A1 GLU 134 H -0.00 0.57 -0.15 -0.55 8.60 8.48 3kf8A1 GLU 134 HA -0.02 0.05 0.43 -0.75 4.29 4.00 3kf8A1 GLU 134 HB2 -0.01 0.06 0.03 -0.04 2.09 2.12 3kf8A1 GLU 134 HB3 -0.02 -0.02 0.12 -0.04 1.99 2.03 3kf8A1 GLU 134 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 3kf8A1 GLU 134 HG3 -0.01 0.29 0.07 -0.04 2.34 2.66 3kf8A1 VAL 135 H -0.08 0.22 -0.76 -0.55 8.24 7.08 3kf8A1 VAL 135 HA -0.04 0.19 0.85 -0.75 4.13 4.38 3kf8A1 VAL 135 HB -0.07 0.14 -0.03 -0.04 2.12 2.12 3kf8A1 VAL 135 HG13 -0.19 0.07 -0.09 -0.04 0.97 0.71 3kf8A1 VAL 135 HG23 -0.08 -0.02 0.03 -0.04 0.95 0.84 3kf8A1 GLY 136 H -0.06 0.46 -0.25 -0.55 8.43 8.03 3kf8A1 GLY 136 HA2 -0.06 0.03 0.27 -0.51 4.01 3.74 3kf8A1 GLY 136 HA3 0.02 0.09 0.56 -0.51 4.01 4.18 3kf8A1 LEU 137 H -0.28 0.31 -0.09 -0.55 8.37 7.76 3kf8A1 LEU 137 HA -0.16 0.07 0.59 -0.75 4.35 4.10 3kf8A1 LEU 137 HB2 -1.77 0.08 -0.05 -0.04 1.64 -0.14 3kf8A1 LEU 137 HB3 -1.13 -0.07 -0.08 -0.04 1.64 0.32 3kf8A1 LEU 137 HG -0.38 0.05 -0.16 -0.04 1.64 1.11 3kf8A1 LEU 137 HD13 -0.47 -0.02 -0.11 -0.04 0.93 0.29 3kf8A1 LEU 137 HD23 -0.20 0.00 -0.10 -0.04 0.89 0.55 3kf8A1 THR 138 H 0.01 0.14 0.11 -0.55 8.28 7.99 3kf8A1 THR 138 HA 0.07 0.20 0.69 -0.75 4.39 4.60 3kf8A1 THR 138 HB 0.06 -0.01 -0.06 -0.04 4.32 4.27 3kf8A1 THR 138 HG23 -0.00 0.06 -0.06 -0.04 1.22 1.18 3kf8A1 LEU 139 H 0.06 0.23 0.05 -0.55 8.37 8.17 3kf8A1 LEU 139 HA -0.18 0.07 0.56 -0.75 4.35 4.05 3kf8A1 LEU 139 HB2 -0.08 0.03 0.17 -0.04 1.64 1.73 3kf8A1 LEU 139 HB3 -0.30 0.02 0.16 -0.04 1.64 1.49 3kf8A1 LEU 139 HG -0.05 0.04 -0.07 -0.04 1.64 1.53 3kf8A1 LEU 139 HD13 -0.15 0.00 -0.00 -0.04 0.93 0.74 3kf8A1 LEU 139 HD23 -1.04 -0.01 -0.08 -0.04 0.89 -0.28 3kf8A1 ASP 140 H 0.23 0.26 -0.33 -0.55 8.40 8.01 3kf8A1 ASP 140 HA 0.14 0.25 0.79 -0.75 4.63 5.05 3kf8A1 ASP 140 HB2 0.07 0.06 0.08 -0.04 2.71 2.88 3kf8A1 ASP 140 HB3 0.07 0.03 -0.21 -0.04 2.70 2.55 3kf8A1 LYS 141 H 0.36 0.09 0.06 -0.55 8.42 8.37 3kf8A1 LYS 141 HA 0.06 -0.02 0.30 -0.75 4.32 3.90 3kf8A1 LYS 141 HB2 -0.00 0.11 -0.54 -0.04 1.87 1.39 3kf8A1 LYS 141 HB3 -0.02 0.04 0.28 -0.04 1.79 2.05 3kf8A1 LYS 141 HG2 -0.16 0.04 0.01 -0.04 1.46 1.32 3kf8A1 LYS 141 HG3 -0.21 -0.02 0.07 -0.04 1.46 1.26 3kf8A1 LYS 141 HD2 -0.94 -0.06 -0.11 -0.04 1.69 0.54 3kf8A1 LYS 141 HD3 -0.27 -0.03 -0.20 -0.04 1.68 1.14 3kf8A1 LYS 141 HE2 -0.75 -0.09 -0.03 -0.04 2.99 2.08 3kf8A1 LYS 141 HE3 -0.25 0.03 -0.03 -0.04 2.99 2.69 3kf8A1 LYS 142 H 0.14 0.02 -0.28 -0.55 8.42 7.75 3kf8A1 LYS 142 HA 0.08 0.26 0.97 -0.75 4.32 4.88 3kf8A1 LYS 142 HB2 0.07 -0.05 0.03 -0.04 1.87 1.88 3kf8A1 LYS 142 HB3 0.06 0.05 0.17 -0.04 1.79 2.03 3kf8A1 LYS 142 HG2 0.04 0.06 -0.11 -0.04 1.46 1.41 3kf8A1 LYS 142 HG3 0.06 0.18 -0.35 -0.04 1.46 1.30 3kf8A1 LYS 142 HD2 0.04 -0.05 -0.04 -0.04 1.69 1.60 3kf8A1 LYS 142 HD3 0.03 -0.00 -0.00 -0.04 1.68 1.67 3kf8A1 LYS 142 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 3kf8A1 LYS 142 HE3 0.03 0.06 -0.01 -0.04 2.99 3.03 3kf8A1 ASN 143 H 0.13 0.08 -0.22 -0.55 8.53 7.98 3kf8A1 ASN 143 HA 0.07 0.31 0.88 -0.75 4.76 5.26 3kf8A1 ASN 143 HB2 0.16 -0.04 -0.04 -0.04 2.88 2.92 3kf8A1 ASN 143 HB3 0.04 0.04 0.09 -0.04 2.79 2.91 3kf8A1 ASN 143 HD21 0.34 0.57 0.10 -0.04 7.03 7.99 3kf8A1 ASN 143 HD22 0.41 -0.08 -0.02 -0.04 7.74 8.00 3kf8A1 TYR 144 H 0.19 0.03 -0.17 -0.55 8.29 7.79 3kf8A1 TYR 144 HA 0.02 0.16 0.34 -0.75 4.56 4.33 3kf8A1 TYR 144 HB2 0.02 -0.02 0.04 -0.04 3.06 3.06 3kf8A1 TYR 144 HB3 0.02 -0.01 0.04 -0.04 2.98 2.99 3kf8A1 TYR 144 HD2 0.02 -0.01 -0.14 -0.04 7.15 6.97 3kf8A1 TYR 144 HE2 0.01 -0.01 0.01 -0.04 6.85 6.82 3kf8A1 GLY 145 H -0.67 0.53 0.29 -0.55 8.43 8.03 3kf8A1 GLY 145 HA2 -0.45 -0.06 0.38 -0.51 4.01 3.38 3kf8A1 GLY 145 HA3 -0.17 0.12 0.61 -0.51 4.01 4.07 3kf8A1 LYS 146 H -0.11 0.44 -0.33 -0.55 8.42 7.88 3kf8A1 LYS 146 HA -0.13 0.17 0.39 -0.75 4.32 4.00 3kf8A1 LYS 146 HB2 -0.12 -0.08 0.11 -0.04 1.87 1.75 3kf8A1 LYS 146 HB3 -0.20 0.03 0.07 -0.04 1.79 1.64 3kf8A1 LYS 146 HG2 -0.05 0.12 0.04 -0.04 1.46 1.53 3kf8A1 LYS 146 HG3 -0.03 0.08 -0.05 -0.04 1.46 1.42 3kf8A1 LYS 146 HD2 -0.03 -0.13 0.09 -0.04 1.69 1.58 3kf8A1 LYS 146 HD3 -0.08 -0.04 0.04 -0.04 1.68 1.55 3kf8A1 LYS 146 HE2 0.11 0.16 0.14 -0.04 2.99 3.36 3kf8A1 LYS 146 HE3 0.06 0.09 0.14 -0.04 2.99 3.23 3kf8A1 ILE 147 H -0.19 0.34 0.30 -0.55 8.25 8.15 3kf8A1 ILE 147 HA -0.15 0.28 0.88 -0.75 4.18 4.44 3kf8A1 ILE 147 HB -0.20 -0.10 0.16 -0.04 1.89 1.71 3kf8A1 ILE 147 HG12 -0.10 -0.08 -0.03 -0.04 1.49 1.24 3kf8A1 ILE 147 HG13 -0.14 0.06 -0.11 -0.04 1.21 0.97 3kf8A1 ILE 147 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.75 3kf8A1 ILE 147 HD13 -0.11 -0.02 0.05 -0.04 0.88 0.76 3kf8A1 VAL 148 H -0.11 0.71 0.41 -0.55 8.24 8.70 3kf8A1 VAL 148 HA -0.13 0.13 1.22 -0.75 4.13 4.59 3kf8A1 VAL 148 HB -0.07 0.03 -0.00 -0.04 2.12 2.03 3kf8A1 VAL 148 HG13 -0.13 -0.01 -0.25 -0.04 0.97 0.54 3kf8A1 VAL 148 HG23 -0.06 0.02 -0.17 -0.04 0.95 0.70 3kf8A1 GLU 149 H -0.06 0.65 0.40 -0.55 8.60 9.05 3kf8A1 GLU 149 HA 0.06 0.19 1.02 -0.75 4.29 4.80 3kf8A1 GLU 149 HB2 -0.02 -0.04 -0.02 -0.04 2.09 1.98 3kf8A1 GLU 149 HB3 -0.04 -0.04 0.11 -0.04 1.99 1.98 3kf8A1 GLU 149 HG2 -0.03 0.01 -0.22 -0.04 2.34 2.06 3kf8A1 GLU 149 HG3 0.01 0.09 -0.01 -0.04 2.34 2.38 3kf8A1 LEU 150 H 0.01 0.87 0.38 -0.55 8.37 9.08 3kf8A1 LEU 150 HA -0.01 0.35 1.19 -0.75 4.35 5.13 3kf8A1 LEU 150 HB2 0.01 -0.06 -0.11 -0.04 1.64 1.44 3kf8A1 LEU 150 HB3 0.01 0.03 -0.02 -0.04 1.64 1.62 3kf8A1 LEU 150 HG -0.00 -0.05 -0.41 -0.04 1.64 1.13 3kf8A1 LEU 150 HD13 0.02 -0.01 -0.24 -0.04 0.93 0.66 3kf8A1 LEU 150 HD23 -0.00 0.04 -0.20 -0.04 0.89 0.69 3kf8A1 GLU 151 H -0.01 0.63 0.44 -0.55 8.60 9.11 3kf8A1 GLU 151 HA -0.03 0.42 1.11 -0.75 4.29 5.05 3kf8A1 GLU 151 HB2 -0.02 -0.11 0.10 -0.04 2.09 2.02 3kf8A1 GLU 151 HB3 -0.03 0.03 0.06 -0.04 1.99 2.01 3kf8A1 GLU 151 HG2 -0.04 0.08 -0.16 -0.04 2.34 2.18 3kf8A1 GLU 151 HG3 -0.03 -0.04 -0.25 -0.04 2.34 1.98 3kf8A1 GLY 152 H -0.02 0.65 0.37 -0.55 8.43 8.88 3kf8A1 GLY 152 HA2 -0.00 -0.04 0.49 -0.51 4.01 3.94 3kf8A1 GLY 152 HA3 0.01 0.15 0.55 -0.51 4.01 4.21 3kf8A1 GLU 153 H 0.01 0.47 0.37 -0.55 8.60 8.90 3kf8A1 GLU 153 HA -0.00 0.25 1.00 -0.75 4.29 4.78 3kf8A1 GLU 153 HB2 0.02 -0.06 0.16 -0.04 2.09 2.17 3kf8A1 GLU 153 HB3 0.04 0.10 0.13 -0.04 1.99 2.22 3kf8A1 GLU 153 HG2 -0.00 0.16 0.06 -0.04 2.34 2.52 3kf8A1 GLU 153 HG3 -0.00 -0.13 -0.10 -0.04 2.34 2.07 3kf8A1 ILE 154 H 0.00 0.35 0.23 -0.55 8.25 8.28 3kf8A1 ILE 154 HA 0.03 0.19 1.12 -0.75 4.18 4.76 3kf8A1 ILE 154 HB -0.00 -0.08 -0.14 -0.04 1.89 1.63 3kf8A1 ILE 154 HG12 -0.06 0.06 -0.37 -0.04 1.49 1.09 3kf8A1 ILE 154 HG13 0.02 -0.00 -0.13 -0.04 1.21 1.06 3kf8A1 ILE 154 HG23 -0.04 0.03 -0.16 -0.04 0.93 0.72 3kf8A1 ILE 154 HD13 0.00 -0.01 -0.21 -0.04 0.88 0.62 3kf8A1 TYR 155 H 0.04 0.60 0.34 -0.55 8.29 8.72 3kf8A1 TYR 155 HA -0.21 0.26 0.89 -0.75 4.56 4.74 3kf8A1 TYR 155 HB2 -0.24 -0.03 -0.07 -0.04 3.06 2.67 3kf8A1 TYR 155 HB3 -0.47 -0.07 0.05 -0.04 2.98 2.45 3kf8A1 TYR 155 HD2 -1.44 -0.03 -0.22 -0.04 7.15 5.42 3kf8A1 TYR 155 HE2 -1.18 -0.04 -0.11 -0.04 6.85 5.49 3kf8A1 ASN 156 H -1.00 0.59 0.28 -0.55 8.53 7.85 3kf8A1 ASN 156 HA -0.29 0.20 1.04 -0.75 4.76 4.95 3kf8A1 ASN 156 HB2 -1.36 0.02 0.22 -0.04 2.88 1.73 3kf8A1 ASN 156 HB3 -1.21 -0.05 -0.01 -0.04 2.79 1.48 3kf8A1 ASN 156 HD21 -0.11 -0.08 -0.37 -0.04 7.03 6.42 3kf8A1 ASN 156 HD22 -0.31 0.30 -0.09 -0.04 7.74 7.60 3kf8A1 TRP 157 H 0.28 0.66 0.15 -0.55 7.97 8.51 3kf8A1 TRP 157 HA 0.01 0.11 0.64 -0.75 4.62 4.63 3kf8A1 TRP 157 HB2 0.03 0.02 0.24 -0.04 3.23 3.48 3kf8A1 TRP 157 HB3 0.06 -0.04 0.18 -0.04 3.23 3.39 3kf8A1 TRP 157 HD1 0.14 -0.01 -0.01 -0.04 7.22 7.30 3kf8A1 TRP 157 HE1 0.05 -0.02 -0.06 -0.04 10.20 10.13 3kf8A1 TRP 157 HE3 0.07 0.44 -0.22 -0.04 7.59 7.84 3kf8A1 TRP 157 HZ2 -0.09 -0.03 -0.10 -0.04 7.44 7.18 3kf8A1 TRP 157 HZ3 0.10 -0.02 -0.40 -0.04 7.13 6.77 3kf8A1 TRP 157 HH2 0.01 -0.03 -0.16 -0.04 7.19 6.97 3kf8A1 TYR 158 H -0.20 0.41 -0.39 -0.55 8.29 7.57 3kf8A1 TYR 158 HA 0.16 0.07 0.32 -0.75 4.56 4.36 3kf8A1 TYR 158 HB2 0.30 0.03 0.01 -0.04 3.06 3.36 3kf8A1 TYR 158 HB3 0.43 -0.11 -0.11 -0.04 2.98 3.15 3kf8A1 TYR 158 HD2 -0.01 0.02 -0.02 -0.04 7.15 7.10 3kf8A1 TYR 158 HE2 -0.04 0.28 0.01 -0.04 6.85 7.06 3kf8A1 ASP 159 H 0.26 0.26 0.05 -0.55 8.40 8.42 3kf8A1 ASP 159 HA 0.02 0.09 0.63 -0.75 4.63 4.62 3kf8A1 ASP 159 HB2 0.10 0.14 0.03 -0.04 2.71 2.94 3kf8A1 ASP 159 HB3 0.07 0.14 0.01 -0.04 2.70 2.88 3kf8A1 SER 160 H -0.39 0.23 0.08 -0.55 8.46 7.83 3kf8A1 SER 160 HA -0.73 0.08 0.31 -0.75 4.49 3.39 3kf8A1 SER 160 HB2 -0.40 0.02 -0.01 -0.04 3.95 3.51 3kf8A1 SER 160 HB3 -1.53 0.04 0.01 -0.04 3.93 2.42 3kf8A1 ILE 161 H -0.11 0.03 -0.16 -0.55 8.25 7.46 3kf8A1 ILE 161 HA -0.04 0.16 0.54 -0.75 4.18 4.08 3kf8A1 ILE 161 HB -0.03 -0.04 0.07 -0.04 1.89 1.85 3kf8A1 ILE 161 HG12 -0.03 0.05 -0.01 -0.04 1.49 1.47 3kf8A1 ILE 161 HG13 -0.05 -0.07 -0.01 -0.04 1.21 1.03 3kf8A1 ILE 161 HG23 -0.01 0.02 -0.14 -0.04 0.93 0.75 3kf8A1 ILE 161 HD13 -0.01 0.01 -0.00 -0.04 0.88 0.84 3kf8A1 ASN 162 H -0.01 0.06 -0.22 -0.55 8.53 7.80 3kf8A1 ASN 162 HA 0.01 0.19 0.74 -0.75 4.76 4.94 3kf8A1 ASN 162 HB2 0.02 0.02 0.15 -0.04 2.88 3.02 3kf8A1 ASN 162 HB3 0.02 -0.01 0.18 -0.04 2.79 2.94 3kf8A1 ASN 162 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 3kf8A1 ASN 162 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 3kf8A1 VAL 163 H 0.01 0.38 -0.67 -0.55 8.24 7.41 3kf8A1 VAL 163 HA 0.06 0.14 0.19 -0.75 4.13 3.77 3kf8A1 VAL 163 HB 0.02 -0.02 0.01 -0.04 2.12 2.09 3kf8A1 VAL 163 HG13 0.02 -0.02 -0.21 -0.04 0.97 0.72 3kf8A1 VAL 163 HG23 0.05 0.03 -0.07 -0.04 0.95 0.92 3kf8A1 SER 164 H 0.02 0.01 -0.34 -0.55 8.46 7.61 3kf8A1 SER 164 HA 0.02 0.20 0.84 -0.75 4.49 4.79 3kf8A1 SER 164 HB2 0.01 0.02 0.11 -0.04 3.95 4.05 3kf8A1 SER 164 HB3 0.00 -0.02 0.03 -0.04 3.93 3.90 3kf8A1 LYS 165 H 0.04 0.63 0.11 -0.55 8.42 8.65 3kf8A1 LYS 165 HA 0.04 -0.01 0.52 -0.75 4.32 4.12 3kf8A1 LYS 165 HB2 0.03 -0.09 0.17 -0.04 1.87 1.94 3kf8A1 LYS 165 HB3 0.06 -0.02 0.11 -0.04 1.79 1.90 3kf8A1 LYS 165 HG2 0.05 0.26 -0.05 -0.04 1.46 1.68 3kf8A1 LYS 165 HG3 0.03 -0.06 0.09 -0.04 1.46 1.49 3kf8A1 LYS 165 HD2 0.02 -0.06 0.04 -0.04 1.69 1.65 3kf8A1 LYS 165 HD3 0.03 -0.05 0.01 -0.04 1.68 1.63 3kf8A1 LYS 165 HE2 0.02 0.08 0.01 -0.04 2.99 3.07 3kf8A1 LYS 165 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 3kf8A1 LYS 166 H 0.05 0.04 0.20 -0.55 8.42 8.17 3kf8A1 LYS 166 HA 0.12 0.15 0.56 -0.75 4.32 4.40 3kf8A1 LYS 166 HB2 0.05 -0.15 0.15 -0.04 1.87 1.89 3kf8A1 LYS 166 HB3 0.08 0.14 0.05 -0.04 1.79 2.02 3kf8A1 LYS 166 HG2 0.05 -0.08 0.09 -0.04 1.46 1.48 3kf8A1 LYS 166 HG3 0.05 -0.03 0.07 -0.04 1.46 1.51 3kf8A1 LYS 166 HD2 0.09 0.18 0.09 -0.04 1.69 2.01 3kf8A1 LYS 166 HD3 0.10 -0.12 0.03 -0.04 1.68 1.64 3kf8A1 LYS 166 HE2 0.05 -0.08 -0.02 -0.04 2.99 2.90 3kf8A1 LYS 166 HE3 0.07 0.29 -0.58 -0.04 2.99 2.73 3kf8A1 PRO 167 HA 0.13 0.12 0.68 -0.51 4.44 4.86 3kf8A1 PRO 167 HB2 0.12 -0.02 -0.25 -0.04 2.28 2.09 3kf8A1 PRO 167 HB3 0.23 -0.06 -0.27 -0.04 2.02 1.89 3kf8A1 PRO 167 HG2 0.06 0.05 -0.16 -0.04 2.03 1.93 3kf8A1 PRO 167 HG3 0.13 -0.02 -0.09 -0.04 2.03 2.02 3kf8A1 PRO 167 HD2 0.17 0.23 0.16 -0.04 3.68 4.20 3kf8A1 PRO 167 HD3 0.27 0.12 0.17 -0.04 3.65 4.17 3kf8A1 ASP 168 H 0.17 0.12 0.17 -0.55 8.40 8.31 3kf8A1 ASP 168 HA 0.07 0.10 0.63 -0.75 4.63 4.68 3kf8A1 ASP 168 HB2 -0.06 0.01 0.11 -0.04 2.71 2.72 3kf8A1 ASP 168 HB3 -0.06 -0.04 0.13 -0.04 2.70 2.68 3kf8A1 ARG 169 H 0.15 0.16 0.22 -0.55 8.46 8.43 3kf8A1 ARG 169 HA 0.33 0.31 1.04 -0.75 4.34 5.26 3kf8A1 ARG 169 HB2 0.10 -0.07 -0.06 -0.04 1.90 1.82 3kf8A1 ARG 169 HB3 0.06 0.04 0.02 -0.04 1.80 1.88 3kf8A1 ARG 169 HG2 0.03 -0.01 -0.40 -0.04 1.67 1.25 3kf8A1 ARG 169 HG3 0.09 0.08 -0.24 -0.04 1.67 1.56 3kf8A1 ARG 169 HD2 0.06 -0.10 -0.16 -0.04 3.22 2.98 3kf8A1 ARG 169 HD3 0.03 -0.00 -0.16 -0.04 3.22 3.04 3kf8A1 GLU 170 H 0.17 0.49 0.28 -0.55 8.60 8.99 3kf8A1 GLU 170 HA 0.16 0.21 0.62 -0.75 4.29 4.53 3kf8A1 GLU 170 HB2 0.41 0.05 -0.24 -0.04 2.09 2.27 3kf8A1 GLU 170 HB3 0.36 -0.02 -0.06 -0.04 1.99 2.22 3kf8A1 GLU 170 HG2 0.13 0.03 -0.43 -0.04 2.34 2.04 3kf8A1 GLU 170 HG3 0.15 -0.03 -0.22 -0.04 2.34 2.19 3kf8A1 LEU 171 H 0.09 0.48 0.25 -0.55 8.37 8.65 3kf8A1 LEU 171 HA 0.05 0.24 0.91 -0.75 4.35 4.80 3kf8A1 LEU 171 HB2 0.05 0.02 -0.10 -0.04 1.64 1.56 3kf8A1 LEU 171 HB3 0.05 -0.08 0.10 -0.04 1.64 1.68 3kf8A1 LEU 171 HG 0.03 -0.03 -0.57 -0.04 1.64 1.03 3kf8A1 LEU 171 HD13 0.02 0.07 -0.43 -0.04 0.93 0.54 3kf8A1 LEU 171 HD23 0.02 -0.02 -0.33 -0.04 0.89 0.53 3kf8A1 LYS 172 H 0.04 0.99 0.35 -0.55 8.42 9.25 3kf8A1 LYS 172 HA 0.05 0.06 0.70 -0.75 4.32 4.38 3kf8A1 LYS 172 HB2 0.03 -0.09 0.24 -0.04 1.87 2.01 3kf8A1 LYS 172 HB3 0.03 -0.01 0.03 -0.04 1.79 1.80 3kf8A1 LYS 172 HG2 0.04 0.09 -0.05 -0.04 1.46 1.50 3kf8A1 LYS 172 HG3 0.02 -0.01 -0.07 -0.04 1.46 1.36 3kf8A1 LYS 172 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.57 3kf8A1 LYS 172 HD3 0.04 -0.02 -0.19 -0.04 1.68 1.47 3kf8A1 LYS 172 HE2 -0.00 0.03 -0.14 -0.04 2.99 2.83 3kf8A1 LYS 172 HE3 -0.07 0.01 -0.10 -0.04 2.99 2.78 3kf8A1 VAL 173 H 0.06 0.62 0.30 -0.55 8.24 8.67 3kf8A1 VAL 173 HA 0.03 0.11 0.55 -0.75 4.13 4.06 3kf8A1 VAL 173 HB 0.06 -0.05 0.14 -0.04 2.12 2.23 3kf8A1 VAL 173 HG13 0.03 -0.01 -0.27 -0.04 0.97 0.68 3kf8A1 VAL 173 HG23 0.05 0.02 -0.11 -0.04 0.95 0.87 3kf8A1 SER 174 H 0.01 0.49 0.56 -0.55 8.46 8.98 3kf8A1 SER 174 HA 0.02 0.10 0.76 -0.75 4.49 4.61 3kf8A1 SER 174 HB2 0.00 -0.01 0.08 -0.04 3.95 3.97 3kf8A1 SER 174 HB3 0.00 -0.02 0.09 -0.04 3.93 3.96 3kf8A1 LYS 175 H 0.00 0.42 0.23 -0.55 8.42 8.52 3kf8A1 LYS 175 HA -0.00 0.12 0.71 -0.75 4.32 4.39 3kf8A1 LYS 175 HB2 -0.01 0.07 -0.20 -0.04 1.87 1.69 3kf8A1 LYS 175 HB3 -0.02 -0.07 0.04 -0.04 1.79 1.70 3kf8A1 LYS 175 HG2 -0.02 0.04 -0.31 -0.04 1.46 1.13 3kf8A1 LYS 175 HG3 -0.02 0.03 0.03 -0.04 1.46 1.46 3kf8A1 LYS 175 HD2 -0.02 0.00 -0.07 -0.04 1.69 1.56 3kf8A1 LYS 175 HD3 -0.03 -0.03 -0.13 -0.04 1.68 1.45 3kf8A1 LYS 175 HE2 -0.03 0.01 -0.15 -0.04 2.99 2.78 3kf8A1 LYS 175 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.88 3kf8A1 ILE 176 H -0.01 0.25 0.15 -0.55 8.25 8.09 3kf8A1 ILE 176 HA -0.02 0.31 1.10 -0.75 4.18 4.82 3kf8A1 ILE 176 HB 0.01 -0.05 -0.14 -0.04 1.89 1.67 3kf8A1 ILE 176 HG12 -0.07 0.00 -0.36 -0.04 1.49 1.02 3kf8A1 ILE 176 HG13 -0.04 0.03 -0.04 -0.04 1.21 1.12 3kf8A1 ILE 176 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 3kf8A1 ILE 176 HD13 -0.02 -0.01 -0.18 -0.04 0.88 0.63 3kf8A1 THR 177 H -0.05 0.59 0.34 -0.55 8.28 8.60 3kf8A1 THR 177 HA -0.07 0.18 0.87 -0.75 4.39 4.62 3kf8A1 THR 177 HB -0.07 -0.07 0.08 -0.04 4.32 4.22 3kf8A1 THR 177 HG23 -0.08 0.02 -0.14 -0.04 1.22 0.98 3kf8A1 VAL 178 H -0.13 0.24 0.12 -0.55 8.24 7.93 3kf8A1 VAL 178 HA -0.23 0.10 0.86 -0.75 4.13 4.11 3kf8A1 VAL 178 HB -0.26 0.07 0.18 -0.04 2.12 2.07 3kf8A1 VAL 178 HG13 -0.87 -0.01 -0.27 -0.04 0.97 -0.23 3kf8A1 VAL 178 HG23 -0.25 0.00 -0.08 -0.04 0.95 0.58 3kf8A1 LEU 179 H -0.25 0.46 0.33 -0.55 8.37 8.36 3kf8A1 LEU 179 HA -0.39 0.09 0.53 -0.75 4.35 3.82 3kf8A1 LEU 179 HB2 -0.34 0.03 -0.02 -0.04 1.64 1.27 3kf8A1 LEU 179 HB3 -0.66 -0.06 0.02 -0.04 1.64 0.90 3kf8A1 LEU 179 HG -0.14 0.01 -0.17 -0.04 1.64 1.30 3kf8A1 LEU 179 HD13 -0.05 -0.01 -0.13 -0.04 0.93 0.70 3kf8A1 LEU 179 HD23 -0.13 0.00 -0.11 -0.04 0.89 0.62 3kf8A1 SER 180 H -0.39 0.38 0.05 -0.55 8.46 7.96 3kf8A1 SER 180 HA -0.30 0.08 0.64 -0.75 4.49 4.15 3kf8A1 SER 180 HB2 -0.57 0.08 -0.05 -0.04 3.95 3.37 3kf8A1 SER 180 HB3 -0.26 -0.08 0.05 -0.04 3.93 3.60 3kf8A1 HIS 181 H 0.01 0.15 0.13 -0.55 8.41 8.16 3kf8A1 HIS 181 HA -0.08 0.12 0.62 -0.75 4.63 4.53 3kf8A1 HIS 181 HB2 -0.05 -0.04 0.09 -0.04 3.26 3.23 3kf8A1 HIS 181 HB3 -0.04 0.02 0.05 -0.04 3.20 3.19 3kf8A1 HIS 181 HD2 -0.08 -0.01 -0.02 -0.04 6.97 6.81 3kf8A1 HIS 181 HE1 -0.13 -0.01 -0.23 -0.04 7.75 7.33 3kf8A1 ARG 182 H 0.04 -0.05 -0.08 -0.55 8.46 7.82 3kf8A1 ARG 182 HA 0.05 0.19 0.60 -0.75 4.34 4.43 3kf8A1 ARG 182 HB2 0.08 0.05 -0.02 -0.04 1.90 1.97 3kf8A1 ARG 182 HB3 0.06 -0.04 0.06 -0.04 1.80 1.84 3kf8A1 ARG 182 HG2 0.07 -0.09 0.02 -0.04 1.67 1.63 3kf8A1 ARG 182 HG3 0.08 0.02 0.03 -0.04 1.67 1.76 3kf8A1 ARG 182 HD2 0.04 -0.00 0.02 -0.04 3.22 3.24 3kf8A1 ARG 182 HD3 0.05 0.09 -0.02 -0.04 3.22 3.29 3kf8A1 PRO 183 HA -0.00 0.16 0.32 -0.51 4.44 4.40 3kf8A1 PRO 183 HB2 0.04 0.00 -0.00 -0.04 2.28 2.28 3kf8A1 PRO 183 HB3 0.04 0.09 0.09 -0.04 2.02 2.20 3kf8A1 PRO 183 HG2 0.04 -0.16 0.14 -0.04 2.03 2.01 3kf8A1 PRO 183 HG3 0.04 0.08 0.09 -0.04 2.03 2.19 3kf8A1 PRO 183 HD2 0.04 0.06 0.21 -0.04 3.68 3.95 3kf8A1 PRO 183 HD3 0.04 0.21 0.19 -0.04 3.65 4.05 3kf8A1 ASP 184 H 0.05 0.12 -0.10 -0.55 8.40 7.93 3kf8A1 ASP 184 HA 0.04 0.06 0.59 -0.75 4.63 4.57 3kf8A1 ASP 184 HB2 0.07 0.05 0.10 -0.04 2.71 2.88 3kf8A1 ASP 184 HB3 0.09 0.03 0.17 -0.04 2.70 2.95 3kf8A1 GLY 185 H -0.01 0.32 0.21 -0.55 8.43 8.41 3kf8A1 GLY 185 HA2 0.02 0.18 0.78 -0.51 4.01 4.49 3kf8A1 GLY 185 HA3 0.02 0.14 0.30 -0.51 4.01 3.96 3kf8A1 LEU 186 H 0.03 0.14 0.00 -0.55 8.37 8.00 3kf8A1 LEU 186 HA -0.16 0.10 0.41 -0.75 4.35 3.95 3kf8A1 LEU 186 HB2 0.06 0.04 0.15 -0.04 1.64 1.85 3kf8A1 LEU 186 HB3 0.16 0.01 0.08 -0.04 1.64 1.85 3kf8A1 LEU 186 HG 0.33 0.00 -0.14 -0.04 1.64 1.79 3kf8A1 LEU 186 HD13 -0.18 0.00 0.07 -0.04 0.93 0.78 3kf8A1 LEU 186 HD23 0.24 0.02 -0.00 -0.04 0.89 1.11 3kf8A1 HIS 187 H 0.22 0.14 -0.22 -0.55 8.41 8.00 3kf8A1 HIS 187 HA 0.12 0.08 0.40 -0.75 4.63 4.48 3kf8A1 HIS 187 HB2 -0.24 0.06 0.00 -0.04 3.26 3.04 3kf8A1 HIS 187 HB3 -0.08 0.03 0.06 -0.04 3.20 3.17 3kf8A1 HIS 187 HD2 -0.89 0.05 -0.07 -0.04 6.97 6.01 3kf8A1 HIS 187 HE1 0.02 0.14 -0.01 -0.04 7.75 7.85 3kf8A1 PHE 188 H -0.55 0.27 -0.34 -0.55 8.34 7.16 3kf8A1 PHE 188 HA -0.18 0.09 0.50 -0.75 4.62 4.26 3kf8A1 PHE 188 HB2 -0.30 0.16 0.13 -0.04 3.15 3.10 3kf8A1 PHE 188 HB3 -0.21 -0.02 0.01 -0.04 3.06 2.80 3kf8A1 PHE 188 HD2 -0.30 -0.06 0.06 -0.04 7.28 6.94 3kf8A1 PHE 188 HE2 -0.03 -0.02 0.05 -0.04 7.38 7.34 3kf8A1 PHE 188 HZ 0.06 -0.02 0.06 -0.04 7.32 7.38 3kf8A1 GLU 189 H -0.28 0.39 -0.10 -0.55 8.60 8.07 3kf8A1 GLU 189 HA -0.67 0.04 0.52 -0.75 4.29 3.42 3kf8A1 GLU 189 HB2 -1.02 0.09 0.15 -0.04 2.09 1.27 3kf8A1 GLU 189 HB3 -2.23 0.00 0.07 -0.04 1.99 -0.21 3kf8A1 GLU 189 HG2 -0.23 -0.02 -0.01 -0.04 2.34 2.04 3kf8A1 GLU 189 HG3 -0.28 0.17 -0.02 -0.04 2.34 2.17 3kf8A1 PHE 190 H -0.19 0.50 -0.05 -0.55 8.34 8.05 3kf8A1 PHE 190 HA 0.37 0.03 0.42 -0.75 4.62 4.68 3kf8A1 PHE 190 HB2 0.03 0.06 0.13 -0.04 3.15 3.33 3kf8A1 PHE 190 HB3 0.10 0.01 -0.01 -0.04 3.06 3.12 3kf8A1 PHE 190 HD2 0.24 -0.02 -0.04 -0.04 7.28 7.41 3kf8A1 PHE 190 HE2 0.18 -0.01 -0.03 -0.04 7.38 7.48 3kf8A1 PHE 190 HZ 0.19 0.00 -0.02 -0.04 7.32 7.45 3kf8A1 GLU 191 H -0.03 0.32 -0.42 -0.55 8.60 7.93 3kf8A1 GLU 191 HA 0.03 0.04 0.44 -0.75 4.29 4.04 3kf8A1 GLU 191 HB2 -0.04 0.12 0.17 -0.04 2.09 2.30 3kf8A1 GLU 191 HB3 -0.08 0.11 0.20 -0.04 1.99 2.18 3kf8A1 GLU 191 HG2 -0.04 -0.00 -0.10 -0.04 2.34 2.16 3kf8A1 GLU 191 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 3kf8A1 GLN 192 H -0.37 0.61 -0.02 -0.55 8.47 8.14 3kf8A1 GLN 192 HA -0.35 0.03 0.39 -0.75 4.36 3.67 3kf8A1 GLN 192 HB2 -1.72 0.02 0.22 -0.04 2.15 0.64 3kf8A1 GLN 192 HB3 -1.87 -0.04 -0.01 -0.04 2.02 0.05 3kf8A1 GLN 192 HG2 -0.45 0.18 0.10 -0.04 2.40 2.19 3kf8A1 GLN 192 HG3 -0.88 -0.06 -0.01 -0.04 2.39 1.39 3kf8A1 GLN 192 HE21 -0.12 0.01 -0.06 -0.04 6.97 6.76 3kf8A1 GLN 192 HE22 -0.13 0.00 -0.03 -0.04 7.69 7.49 3kf8A1 TRP 193 H -0.32 0.89 0.06 -0.55 7.97 8.05 3kf8A1 TRP 193 HA 0.24 -0.03 0.35 -0.75 4.62 4.43 3kf8A1 TRP 193 HB2 0.14 0.04 0.14 -0.04 3.23 3.51 3kf8A1 TRP 193 HB3 0.23 -0.05 -0.02 -0.04 3.23 3.35 3kf8A1 TRP 193 HD1 0.63 -0.06 0.04 -0.04 7.22 7.79 3kf8A1 TRP 193 HE1 0.37 0.24 0.16 -0.04 10.20 10.92 3kf8A1 TRP 193 HE3 -0.22 -0.01 -0.16 -0.04 7.59 7.15 3kf8A1 TRP 193 HZ2 0.11 0.06 0.00 -0.04 7.44 7.57 3kf8A1 TRP 193 HZ3 -0.82 -0.03 -0.05 -0.04 7.13 6.19 3kf8A1 TRP 193 HH2 -0.13 -0.02 -0.02 -0.04 7.19 6.98 3kf8A1 LYS 194 H 0.25 0.52 -0.33 -0.55 8.42 8.31 3kf8A1 LYS 194 HA 0.21 -0.04 0.41 -0.75 4.32 4.15 3kf8A1 LYS 194 HB2 0.19 0.14 0.19 -0.04 1.87 2.35 3kf8A1 LYS 194 HB3 0.09 0.11 0.18 -0.04 1.79 2.13 3kf8A1 LYS 194 HG2 0.07 -0.01 -0.09 -0.04 1.46 1.38 3kf8A1 LYS 194 HG3 0.11 -0.06 0.07 -0.04 1.46 1.53 3kf8A1 LYS 194 HD2 0.06 0.01 0.01 -0.04 1.69 1.72 3kf8A1 LYS 194 HD3 0.05 -0.03 -0.00 -0.04 1.68 1.66 3kf8A1 LYS 194 HE2 0.08 -0.04 0.01 -0.04 2.99 3.00 3kf8A1 LYS 194 HE3 0.14 0.11 0.03 -0.04 2.99 3.22 3kf8A1 LYS 195 H 0.01 0.57 -0.06 -0.55 8.42 8.39 3kf8A1 LYS 195 HA 0.03 -0.02 0.42 -0.75 4.32 3.99 3kf8A1 LYS 195 HB2 -0.05 0.02 0.15 -0.04 1.87 1.95 3kf8A1 LYS 195 HB3 -0.11 0.11 0.20 -0.04 1.79 1.94 3kf8A1 LYS 195 HG2 -0.08 0.03 -0.18 -0.04 1.46 1.18 3kf8A1 LYS 195 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.41 3kf8A1 LYS 195 HD2 -0.07 0.01 -0.02 -0.04 1.69 1.57 3kf8A1 LYS 195 HD3 -0.06 -0.02 -0.01 -0.04 1.68 1.55 3kf8A1 LYS 195 HE2 -0.15 -0.00 -0.01 -0.04 2.99 2.78 3kf8A1 LYS 195 HE3 -0.15 0.01 -0.05 -0.04 2.99 2.76 3kf8A1 ARG 196 H -0.09 0.57 -0.12 -0.55 8.46 8.27 3kf8A1 ARG 196 HA -0.16 0.13 0.39 -0.75 4.34 3.95 3kf8A1 ARG 196 HB2 -1.64 -0.03 -0.09 -0.04 1.90 0.10 3kf8A1 ARG 196 HB3 -0.89 -0.01 -0.17 -0.04 1.80 0.69 3kf8A1 ARG 196 HG2 -0.23 -0.01 0.05 -0.04 1.67 1.43 3kf8A1 ARG 196 HG3 -0.19 -0.04 -0.16 -0.04 1.67 1.24 3kf8A1 ARG 196 HD2 -0.07 -0.07 -0.10 -0.04 3.22 2.93 3kf8A1 ARG 196 HD3 -0.29 0.04 -0.34 -0.04 3.22 2.59 3kf8A1 MET 197 H 0.21 0.51 -0.21 -0.55 8.47 8.44 3kf8A1 MET 197 HA 0.44 0.01 0.55 -0.75 4.52 4.77 3kf8A1 MET 197 HB2 0.27 0.16 0.21 -0.04 2.15 2.75 3kf8A1 MET 197 HB3 0.16 -0.03 -0.02 -0.04 2.03 2.11 3kf8A1 MET 197 HG2 0.35 -0.00 0.01 -0.04 2.63 2.94 3kf8A1 MET 197 HG3 0.14 -0.04 -0.01 -0.04 2.56 2.61 3kf8A1 MET 197 HE3 0.05 -0.00 -0.02 -0.04 2.10 2.08 3kf8A1 GLU 198 H 0.12 0.73 0.10 -0.55 8.60 8.99 3kf8A1 GLU 198 HA 0.06 -0.02 0.43 -0.75 4.29 4.00 3kf8A1 GLU 198 HB2 0.07 0.16 0.20 -0.04 2.09 2.48 3kf8A1 GLU 198 HB3 0.04 -0.04 0.03 -0.04 1.99 1.98 3kf8A1 GLU 198 HG2 0.05 -0.06 0.07 -0.04 2.34 2.35 3kf8A1 GLU 198 HG3 0.07 0.09 0.10 -0.04 2.34 2.57 3kf8A1 PHE 199 H 0.16 0.58 -0.16 -0.55 8.34 8.37 3kf8A1 PHE 199 HA -0.03 0.02 0.41 -0.75 4.62 4.26 3kf8A1 PHE 199 HB2 -0.06 0.03 0.12 -0.04 3.15 3.20 3kf8A1 PHE 199 HB3 -0.08 0.11 0.12 -0.04 3.06 3.16 3kf8A1 PHE 199 HD2 -0.07 -0.01 -0.15 -0.04 7.28 7.01 3kf8A1 PHE 199 HE2 -0.10 0.00 -0.08 -0.04 7.38 7.15 3kf8A1 PHE 199 HZ -0.11 0.06 -0.07 -0.04 7.32 7.15 3kf8A1 ARG 200 H 0.17 0.48 -0.24 -0.55 8.46 8.32 3kf8A1 ARG 200 HA 0.08 0.00 0.46 -0.75 4.34 4.13 3kf8A1 ARG 200 HB2 0.26 0.07 0.20 -0.04 1.90 2.39 3kf8A1 ARG 200 HB3 0.22 0.09 0.22 -0.04 1.80 2.29 3kf8A1 ARG 200 HG2 0.10 -0.02 -0.15 -0.04 1.67 1.55 3kf8A1 ARG 200 HG3 0.12 -0.03 0.06 -0.04 1.67 1.77 3kf8A1 ARG 200 HD2 0.29 -0.06 0.01 -0.04 3.22 3.43 3kf8A1 ARG 200 HD3 0.24 -0.00 0.00 -0.04 3.22 3.42 3kf8A1 LYS 201 H 0.04 0.55 -0.19 -0.55 8.42 8.26 3kf8A1 LYS 201 HA 0.00 -0.01 0.52 -0.75 4.32 4.08 3kf8A1 LYS 201 HB2 0.01 0.11 0.22 -0.04 1.87 2.16 3kf8A1 LYS 201 HB3 0.00 -0.04 0.01 -0.04 1.79 1.73 3kf8A1 LYS 201 HG2 0.03 -0.06 0.03 -0.04 1.46 1.42 3kf8A1 LYS 201 HG3 0.06 0.17 0.05 -0.04 1.46 1.71 3kf8A1 LYS 201 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.65 3kf8A1 LYS 201 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 3kf8A1 LYS 201 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.95 3kf8A1 LYS 201 HE3 0.05 -0.02 -0.05 -0.04 2.99 2.94 3kf8A1 ASN 202 H -0.09 0.57 0.07 -0.55 8.53 8.53 3kf8A1 ASN 202 HA -0.08 0.03 0.43 -0.75 4.76 4.39 3kf8A1 ASN 202 HB2 -0.20 0.05 0.07 -0.04 2.88 2.76 3kf8A1 ASN 202 HB3 -0.11 -0.04 0.12 -0.04 2.79 2.72 3kf8A1 ASN 202 HD21 -0.01 -0.11 0.02 -0.04 7.03 6.89 3kf8A1 ASN 202 HD22 -0.05 -0.02 -0.05 -0.04 7.74 7.58 3kf8A1 ASN 203 H -0.31 0.17 -0.39 -0.55 8.53 7.44 3kf8A1 ASN 203 HA -0.24 0.22 1.04 -0.75 4.76 5.02 3kf8A1 ASN 203 HB2 -1.01 0.05 -0.02 -0.04 2.88 1.86 3kf8A1 ASN 203 HB3 -0.52 -0.04 0.02 -0.04 2.79 2.20 3kf8A1 ASN 203 HD21 -0.75 -0.09 -0.04 -0.04 7.03 6.10 3kf8A1 ASN 203 HD22 -1.64 0.43 0.15 -0.04 7.74 6.64 3kf8A1 LEU 204 H -0.20 0.24 0.10 -0.55 8.37 7.96 3kf8A1 LEU 204 HA -0.41 0.25 1.01 -0.75 4.35 4.45 3kf8A1 LEU 204 HB2 -0.01 0.03 0.16 -0.04 1.64 1.78 3kf8A1 LEU 204 HB3 -0.03 -0.06 -0.01 -0.04 1.64 1.50 3kf8A1 LEU 204 HG -0.08 0.04 -0.10 -0.04 1.64 1.45 3kf8A1 LEU 204 HD13 0.14 -0.03 -0.05 -0.04 0.93 0.95 3kf8A1 LEU 204 HD23 -0.31 0.05 -0.21 -0.04 0.89 0.38 3kf8A1 VAL 205 H -0.02 0.48 0.23 -0.55 8.24 8.38 3kf8A1 VAL 205 HA 0.04 -0.04 0.37 -0.75 4.13 3.75 3kf8A1 VAL 205 HB 0.02 0.08 0.19 -0.04 2.12 2.36 3kf8A1 VAL 205 HG13 0.03 -0.03 -0.09 -0.04 0.97 0.84 3kf8A1 VAL 205 HG23 0.02 0.06 0.04 -0.04 0.95 1.03 3kf8A1 GLU 206 H 0.04 0.13 -0.18 -0.55 8.60 8.05 3kf8A1 GLU 206 HA 0.09 0.05 0.54 -0.75 4.29 4.21 3kf8A1 GLU 206 HB2 0.08 0.03 0.02 -0.04 2.09 2.18 3kf8A1 GLU 206 HB3 0.09 0.06 -0.02 -0.04 1.99 2.07 3kf8A1 GLU 206 HG2 0.05 -0.02 -0.01 -0.04 2.34 2.32 3kf8A1 GLU 206 HG3 0.03 -0.04 0.01 -0.04 2.34 2.30 3kf8A1 PRO 207 HA 0.26 0.00 0.38 -0.51 4.44 4.57 3kf8A1 PRO 207 HB2 0.01 0.03 0.00 -0.04 2.28 2.27 3kf8A1 PRO 207 HB3 0.06 -0.03 0.07 -0.04 2.02 2.07 3kf8A1 PRO 207 HG2 0.06 0.00 0.02 -0.04 2.03 2.07 3kf8A1 PRO 207 HG3 0.07 0.10 0.04 -0.04 2.03 2.20 3kf8A1 PRO 207 HD2 0.09 -0.00 0.22 -0.04 3.68 3.94 3kf8A1 PRO 207 HD3 0.10 0.19 0.26 -0.04 3.65 4.15 3kf8A1 TRP 208 H -0.23 0.01 0.14 -0.55 7.97 7.34 3kf8A1 TRP 208 HA -0.18 0.11 0.52 -0.75 4.62 4.31 3kf8A1 TRP 208 HB2 -2.06 0.04 0.10 -0.04 3.23 1.26 3kf8A1 TRP 208 HB3 -0.65 0.00 0.09 -0.04 3.23 2.63 3kf8A1 TRP 208 HD1 -0.07 0.02 0.04 -0.04 7.22 7.17 3kf8A1 TRP 208 HE1 -0.01 0.06 -0.11 -0.04 10.20 10.11 3kf8A1 TRP 208 HE3 -0.14 0.25 0.12 -0.04 7.59 7.78 3kf8A1 TRP 208 HZ2 -0.50 0.03 -0.21 -0.04 7.44 6.72 3kf8A1 TRP 208 HZ3 0.07 -0.02 0.02 -0.04 7.13 7.16 3kf8A1 TRP 208 HH2 -0.35 0.01 -0.22 -0.04 7.19 6.59 3kf8A1 VAL 209 H 0.12 0.24 0.17 -0.55 8.24 8.22 3kf8A1 VAL 209 HA -0.15 0.11 0.89 -0.75 4.13 4.23 3kf8A1 VAL 209 HB -0.02 -0.00 0.13 -0.04 2.12 2.18 3kf8A1 VAL 209 HG13 -0.06 -0.02 -0.17 -0.04 0.97 0.68 3kf8A1 VAL 209 HG23 0.00 0.06 -0.18 -0.04 0.95 0.79 3kf8A1 PHE 210 H -0.48 0.16 0.06 -0.55 8.34 7.53 3kf8A1 PHE 210 HA -0.44 0.20 0.92 -0.75 4.62 4.55 3kf8A1 PHE 210 HB2 -1.86 0.01 -0.03 -0.04 3.15 1.23 3kf8A1 PHE 210 HB3 -1.40 -0.04 0.09 -0.04 3.06 1.66 3kf8A1 PHE 210 HD2 -0.48 0.01 -0.09 -0.04 7.28 6.67 3kf8A1 PHE 210 HE2 -0.63 0.01 -0.06 -0.04 7.38 6.65 3kf8A1 PHE 210 HZ -0.30 -0.03 -0.07 -0.04 7.32 6.88 3kf8A1 ILE 211 H -0.62 0.26 0.11 -0.55 8.25 7.46 3kf8A1 ILE 211 HA -0.40 0.21 0.98 -0.75 4.18 4.22 3kf8A1 ILE 211 HB -0.21 -0.00 0.02 -0.04 1.89 1.66 3kf8A1 ILE 211 HG12 -0.13 0.04 -0.05 -0.04 1.49 1.31 3kf8A1 ILE 211 HG13 -0.15 -0.08 -0.53 -0.04 1.21 0.41 3kf8A1 ILE 211 HG23 -0.14 0.01 -0.18 -0.04 0.93 0.58 3kf8A1 ILE 211 HD13 -0.07 -0.01 -0.07 -0.04 0.88 0.69 3kf8A1 PRO 212 HA -0.23 -0.04 0.45 -0.51 4.44 4.10 3kf8A1 PRO 212 HB2 -0.06 0.02 0.10 -0.04 2.28 2.30 3kf8A1 PRO 212 HB3 0.02 -0.00 0.08 -0.04 2.02 2.07 3kf8A1 PRO 212 HG2 -0.08 0.01 0.07 -0.04 2.03 1.98 3kf8A1 PRO 212 HG3 -0.22 0.02 0.04 -0.04 2.03 1.83 3kf8A1 PRO 212 HD2 -0.18 0.10 0.20 -0.04 3.68 3.76 3kf8A1 PRO 212 HD3 -0.41 0.23 0.11 -0.04 3.65 3.54 3kf8A1 THR 213 H -0.06 0.05 0.14 -0.55 8.28 7.86 3kf8A1 THR 213 HA -0.03 0.00 0.22 -0.75 4.39 3.83 3kf8A1 THR 213 HB 0.01 -0.02 0.05 -0.04 4.32 4.32 3kf8A1 THR 213 HG23 0.04 -0.04 0.03 -0.04 1.22 1.22