============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 79 rings ring int. center anis. iso. PHE 3 1.000 -22.170 5.704 -15.442 -99.200 -91.000 TRP 12 1.040 -30.896 9.170 -2.832 -99.200 -91.000 TRP6 12 1.020 -29.669 9.953 -0.979 -99.200 -91.000 TYR 27 0.840 -28.135 4.435 5.392 -99.200 -91.000 HIS 29 0.900 -21.227 9.909 10.405 -99.200 -91.000 PHE 36 1.000 -11.141 6.199 2.916 -99.200 -91.000 TYR 39 0.840 -9.817 6.382 -4.048 -99.200 -91.000 PHE 44 1.000 -2.931 -2.788 -2.603 -99.200 -91.000 PHE 55 1.000 6.653 -5.552 -10.278 -99.200 -91.000 TYR 64 0.840 7.717 0.504 -11.983 -99.200 -91.000 TYR 65 0.840 12.271 -7.730 -17.848 -99.200 -91.000 TYR 71 0.840 13.379 -14.582 -10.772 -99.200 -91.000 TYR 77 0.840 8.774 -13.719 -13.941 -99.200 -91.000 TYR 90 0.840 7.912 -1.299 -6.661 -99.200 -91.000 TYR 91 0.840 1.588 -1.146 -3.702 -99.200 -91.000 PHE 97 1.000 -3.364 7.027 1.389 -99.200 -91.000 TRP 98 1.040 -0.449 -3.111 2.573 -99.200 -91.000 TRP6 98 1.020 0.803 -4.084 0.821 -99.200 -91.000 TRP 105 1.040 -15.870 -3.992 -2.422 -99.200 -91.000 TRP6 105 1.020 -17.104 -2.438 -1.146 -99.200 -91.000 TRP 120 1.040 -14.546 -7.883 14.405 -99.200 -91.000 TRP6 120 1.020 -13.552 -9.355 12.837 -99.200 -91.000 PHE 126 1.000 -13.928 1.930 7.593 -99.200 -91.000 TYR 146 0.840 -22.403 5.750 13.147 -99.200 -91.000 PHE 160 1.000 -22.225 2.496 -2.727 -99.200 -91.000 HIS 167 0.900 -20.767 13.539 -9.916 -99.200 -91.000 TYR 169 0.840 -16.714 10.866 0.407 -99.200 -91.000 TYR 171 0.840 -26.659 12.332 -5.219 -99.200 -91.000 PHE 172 1.000 -24.612 7.716 -2.014 -99.200 -91.000 PHE 176 1.000 -26.110 9.780 2.929 -99.200 -91.000 TYR 187 0.840 -23.890 20.571 10.234 -99.200 -91.000 TYR 188 0.840 -23.840 20.244 -0.246 -99.200 -91.000 TYR 204 0.840 -4.925 29.526 -12.872 -99.200 -91.000 TYR 209 0.840 -6.651 29.028 6.816 -99.200 -91.000 PHE 218 1.000 -15.563 27.245 -0.333 -99.200 -91.000 PHE 219 1.000 -9.349 22.970 1.684 -99.200 -91.000 PHE 225 1.000 -9.371 27.810 -11.222 -99.200 -91.000 HIS 229 0.900 -10.251 27.737 -15.706 -99.200 -91.000 HIS 234 0.900 -2.737 25.486 -24.777 -99.200 -91.000 TYR 235 0.840 -2.659 24.404 -15.789 -99.200 -91.000 TYR 247 0.840 -0.877 25.335 4.458 -99.200 -91.000 TRP 256 1.040 -9.878 17.372 11.270 -99.200 -91.000 TRP6 256 1.020 -8.605 15.421 10.832 -99.200 -91.000 PHE 270 1.000 -5.424 15.025 4.504 -99.200 -91.000 PHE 272 1.000 -8.177 18.908 5.591 -99.200 -91.000 PHE 280 1.000 -13.516 32.667 15.610 -99.200 -91.000 HIS 285 0.900 -3.259 24.910 9.357 -99.200 -91.000 PHE 292 1.000 -4.837 32.084 -4.948 -99.200 -91.000 PHE 299 1.000 -24.139 32.431 6.062 -99.200 -91.000 TRP 304 1.040 -18.099 34.904 18.263 -99.200 -91.000 TRP6 304 1.020 -15.958 35.889 18.199 -99.200 -91.000 TRP 305 1.040 -15.851 37.759 23.829 -99.200 -91.000 TRP6 305 1.020 -14.098 38.725 22.569 -99.200 -91.000 HIS 306 0.900 -15.105 30.804 25.150 -99.200 -91.000 TRP 315 1.040 -10.264 40.206 18.212 -99.200 -91.000 TRP6 315 1.020 -10.935 38.508 16.704 -99.200 -91.000 PHE 333 1.000 -18.520 42.421 9.125 -99.200 -91.000 TRP 335 1.040 -16.338 32.472 11.318 -99.200 -91.000 TRP6 335 1.020 -14.747 30.771 11.765 -99.200 -91.000 HIS 338 0.900 -8.658 32.442 11.494 -99.200 -91.000 TYR 341 0.840 -3.086 36.994 12.856 -99.200 -91.000 HIS 342 0.900 -3.884 32.496 10.064 -99.200 -91.000 PHE 389 1.000 -28.804 23.188 -3.331 -99.200 -91.000 TRP 399 1.040 -19.052 40.643 2.864 -99.200 -91.000 TRP6 399 1.020 -18.523 42.672 3.969 -99.200 -91.000 PHE 400 1.000 -12.218 37.716 -4.474 -99.200 -91.000 PHE 420 1.000 -20.225 48.015 -3.992 -99.200 -91.000 TYR 428 0.840 -30.407 25.420 -13.069 -99.200 -91.000 PHE 437 1.000 -25.677 31.780 -9.503 -99.200 -91.000 PHE 449 1.000 -13.170 39.705 -9.055 -99.200 -91.000 HIS 450 0.900 -11.348 36.378 -12.992 -99.200 -91.000 TRP 452 1.040 -13.623 46.928 -10.971 -99.200 -91.000 TRP6 452 1.020 -12.452 46.230 -9.041 -99.200 -91.000 TRP 456 1.040 -15.769 49.204 -14.632 -99.200 -91.000 TRP6 456 1.020 -16.896 47.194 -15.118 -99.200 -91.000 PHE 465 1.000 -23.942 41.408 -14.216 -99.200 -91.000 PHE 467 1.000 -21.840 52.938 -10.527 -99.200 -91.000 PHE 479 1.000 -17.273 54.056 4.920 -99.200 -91.000 TYR 486 0.840 -22.752 51.298 -3.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3khkA1 GLN 6 HA -0.04 0.00 0.21 -0.75 4.36 3.77 3khkA1 GLN 6 HB2 -0.03 -0.03 0.10 -0.04 2.15 2.15 3khkA1 GLN 6 HB3 -0.05 -0.08 0.12 -0.04 2.02 1.97 3khkA1 GLN 6 HG2 -0.04 0.03 0.04 -0.04 2.40 2.39 3khkA1 GLN 6 HG3 -0.03 -0.01 0.03 -0.04 2.39 2.34 3khkA1 GLN 6 HE21 -0.05 0.02 -0.02 -0.04 6.97 6.89 3khkA1 GLN 6 HE22 -0.05 -0.04 0.00 -0.04 7.69 7.57 3khkA1 GLN 7 H -0.03 0.06 0.10 -0.55 8.47 8.05 3khkA1 GLN 7 HA -0.14 0.29 0.53 -0.75 4.36 4.29 3khkA1 GLN 7 HB2 -0.03 -0.30 0.15 -0.04 2.15 1.92 3khkA1 GLN 7 HB3 -0.15 0.13 0.02 -0.04 2.02 1.97 3khkA1 GLN 7 HG2 -0.07 0.03 0.03 -0.04 2.40 2.34 3khkA1 GLN 7 HG3 -0.06 0.08 0.04 -0.04 2.39 2.41 3khkA1 GLN 7 HE21 -0.01 0.01 0.02 -0.04 6.97 6.95 3khkA1 GLN 7 HE22 -0.04 0.09 0.06 -0.04 7.69 7.76 3khkA1 PHE 8 H -0.27 0.20 0.16 -0.55 8.34 7.88 3khkA1 PHE 8 HA -0.03 0.24 0.90 -0.75 4.62 4.97 3khkA1 PHE 8 HB2 -0.02 -0.02 0.07 -0.04 3.15 3.14 3khkA1 PHE 8 HB3 -0.02 0.12 0.09 -0.04 3.06 3.21 3khkA1 PHE 8 HD2 -0.02 -0.07 0.04 -0.04 7.28 7.20 3khkA1 PHE 8 HE2 -0.00 0.03 -0.01 -0.04 7.38 7.36 3khkA1 PHE 8 HZ 0.00 0.05 -0.02 -0.04 7.32 7.32 3khkA1 LEU 9 H 0.40 0.14 -0.07 -0.55 8.37 8.29 3khkA1 LEU 9 HA 0.09 0.07 0.20 -0.75 4.35 3.95 3khkA1 LEU 9 HB2 -0.09 -0.00 0.04 -0.04 1.64 1.55 3khkA1 LEU 9 HB3 -0.02 0.06 -0.02 -0.04 1.64 1.61 3khkA1 LEU 9 HG 0.12 -0.09 0.08 -0.04 1.64 1.72 3khkA1 LEU 9 HD13 -0.31 0.03 0.01 -0.04 0.93 0.62 3khkA1 LEU 9 HD23 0.23 0.02 -0.00 -0.04 0.89 1.09 3khkA1 ASN 10 H 0.04 0.14 -0.20 -0.55 8.53 7.97 3khkA1 ASN 10 HA -0.06 0.06 0.54 -0.75 4.76 4.55 3khkA1 ASP 11 H 0.03 0.18 -0.10 -0.55 8.40 7.96 3khkA1 ASP 11 HA -0.03 0.04 0.51 -0.75 4.63 4.40 3khkA1 ASP 11 HB2 0.08 0.02 0.28 -0.04 2.71 3.05 3khkA1 ASP 11 HB3 0.02 -0.02 0.01 -0.04 2.70 2.68 3khkA1 LEU 12 H -0.04 0.99 -0.10 -0.55 8.37 8.67 3khkA1 LEU 12 HA -0.16 0.05 0.32 -0.75 4.35 3.81 3khkA1 LEU 12 HB2 -0.59 -0.08 -0.19 -0.04 1.64 0.74 3khkA1 LEU 12 HB3 -0.23 -0.03 -0.12 -0.04 1.64 1.22 3khkA1 LEU 12 HG -0.88 -0.02 -0.09 -0.04 1.64 0.61 3khkA1 LEU 12 HD13 -0.10 0.00 -0.21 -0.04 0.93 0.58 3khkA1 LEU 12 HD23 -0.22 0.01 -0.02 -0.04 0.89 0.61 3khkA1 ASP 13 H -0.18 1.03 0.03 -0.55 8.40 8.73 3khkA1 ASP 13 HA -0.35 0.01 0.46 -0.75 4.63 4.00 3khkA1 ASP 13 HB2 -0.63 0.13 0.19 -0.04 2.71 2.36 3khkA1 ASP 13 HB3 -2.12 -0.05 -0.02 -0.04 2.70 0.47 3khkA1 ASN 14 H -0.22 0.42 -0.38 -0.55 8.53 7.80 3khkA1 ASN 14 HA 0.01 -0.05 0.26 -0.75 4.76 4.22 3khkA1 ASN 14 HB2 -0.06 0.16 0.25 -0.04 2.88 3.19 3khkA1 ASN 14 HB3 -0.00 -0.05 0.05 -0.04 2.79 2.75 3khkA1 ASN 14 HD21 -0.07 -0.10 -0.01 -0.04 7.03 6.81 3khkA1 ASN 14 HD22 -0.05 -0.05 -0.02 -0.04 7.74 7.58 3khkA1 GLN 15 H -0.05 0.67 0.03 -0.55 8.47 8.57 3khkA1 GLN 15 HA 0.00 -0.00 0.48 -0.75 4.36 4.09 3khkA1 GLN 15 HB2 -0.03 -0.03 0.08 -0.04 2.15 2.12 3khkA1 GLN 15 HB3 -0.07 0.01 0.13 -0.04 2.02 2.04 3khkA1 GLN 15 HG2 -0.05 0.06 -0.44 -0.04 2.40 1.93 3khkA1 GLN 15 HG3 -0.03 -0.04 0.01 -0.04 2.39 2.29 3khkA1 GLN 15 HE21 -0.05 -0.01 -0.04 -0.04 6.97 6.84 3khkA1 GLN 15 HE22 -0.04 0.03 -0.05 -0.04 7.69 7.58 3khkA1 LEU 16 H -0.02 0.64 -0.10 -0.55 8.37 8.35 3khkA1 LEU 16 HA -0.08 0.12 0.72 -0.75 4.35 4.36 3khkA1 LEU 16 HB2 0.09 0.12 0.16 -0.04 1.64 1.97 3khkA1 LEU 16 HB3 0.09 -0.05 -0.01 -0.04 1.64 1.63 3khkA1 LEU 16 HG -0.11 -0.05 -0.02 -0.04 1.64 1.42 3khkA1 LEU 16 HD13 0.10 -0.01 -0.04 -0.04 0.93 0.93 3khkA1 LEU 16 HD23 -0.65 0.02 -0.01 -0.04 0.89 0.21 3khkA1 TRP 17 H 0.16 0.81 0.04 -0.55 7.97 8.43 3khkA1 TRP 17 HA 0.06 0.00 0.33 -0.75 4.62 4.26 3khkA1 TRP 17 HB2 -0.23 -0.01 -0.01 -0.04 3.23 2.93 3khkA1 TRP 17 HB3 -0.11 0.04 0.09 -0.04 3.23 3.20 3khkA1 TRP 17 HD1 -0.02 0.02 -0.16 -0.04 7.22 7.02 3khkA1 TRP 17 HE1 -0.02 -0.01 -0.08 -0.04 10.20 10.06 3khkA1 TRP 17 HE3 -0.78 0.01 -0.06 -0.04 7.59 6.72 3khkA1 TRP 17 HZ2 -0.06 0.01 -0.04 -0.04 7.44 7.31 3khkA1 TRP 17 HZ3 -1.21 0.00 -0.09 -0.04 7.13 5.79 3khkA1 TRP 17 HH2 -0.29 0.06 -0.23 -0.04 7.19 6.69 3khkA1 ARG 18 H 0.15 0.68 -0.05 -0.55 8.46 8.69 3khkA1 ARG 18 HA -0.09 0.00 0.49 -0.75 4.34 4.00 3khkA1 ARG 18 HB2 0.10 -0.04 0.11 -0.04 1.90 2.02 3khkA1 ARG 18 HB3 0.06 0.23 0.18 -0.04 1.80 2.23 3khkA1 ARG 18 HG2 -0.00 0.06 -0.19 -0.04 1.67 1.50 3khkA1 ARG 18 HG3 -0.00 -0.07 -0.10 -0.04 1.67 1.46 3khkA1 ARG 18 HD2 0.03 -0.04 -0.01 -0.04 3.22 3.16 3khkA1 ARG 18 HD3 0.04 0.02 -0.00 -0.04 3.22 3.23 3khkA1 ALA 19 H -0.02 0.34 -0.31 -0.55 8.40 7.87 3khkA1 ALA 19 HA -0.03 0.00 0.43 -0.75 4.34 3.98 3khkA1 ALA 19 HB3 -0.05 0.05 0.13 -0.04 1.41 1.50 3khkA1 ALA 20 H -0.05 0.49 -0.33 -0.55 8.40 7.96 3khkA1 ALA 20 HA 0.06 0.06 0.52 -0.75 4.34 4.23 3khkA1 ALA 20 HB3 0.12 -0.00 0.05 -0.04 1.41 1.53 3khkA1 ASP 21 H -0.25 0.31 -0.32 -0.55 8.40 7.59 3khkA1 ASP 21 HA -0.18 0.06 0.62 -0.75 4.63 4.36 3khkA1 ASP 21 HB2 -0.64 0.11 0.13 -0.04 2.71 2.27 3khkA1 ASP 21 HB3 -0.19 0.07 0.17 -0.04 2.70 2.71 3khkA1 LYS 22 H -0.08 0.61 0.01 -0.55 8.42 8.40 3khkA1 LYS 22 HA -0.05 -0.01 0.37 -0.75 4.32 3.88 3khkA1 LYS 22 HB2 -0.03 0.16 0.06 -0.04 1.87 2.01 3khkA1 LYS 22 HB3 -0.03 -0.06 0.09 -0.04 1.79 1.75 3khkA1 LYS 22 HG2 -0.02 -0.07 0.05 -0.04 1.46 1.38 3khkA1 LYS 22 HG3 -0.04 0.13 0.10 -0.04 1.46 1.61 3khkA1 LYS 22 HD2 -0.02 -0.00 -0.12 -0.04 1.69 1.51 3khkA1 LYS 22 HD3 -0.02 0.02 0.01 -0.04 1.68 1.64 3khkA1 LYS 22 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3khkA1 LYS 22 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 3khkA1 LEU 23 H -0.04 0.18 -1.06 -0.55 8.37 6.91 3khkA1 LEU 23 HA -0.04 0.10 0.81 -0.75 4.35 4.47 3khkA1 LEU 23 HB2 0.09 0.13 -0.02 -0.04 1.64 1.80 3khkA1 LEU 23 HB3 0.05 -0.11 0.12 -0.04 1.64 1.66 3khkA1 LEU 23 HG 0.00 -0.01 -0.20 -0.04 1.64 1.39 3khkA1 LEU 23 HD13 0.04 0.03 -0.13 -0.04 0.93 0.83 3khkA1 LEU 23 HD23 0.01 -0.02 0.00 -0.04 0.89 0.85 3khkA1 ARG 24 H -0.17 0.59 -0.11 -0.55 8.46 8.21 3khkA1 ARG 24 HA -1.09 0.05 0.25 -0.75 4.34 2.80 3khkA1 ARG 24 HB2 -0.92 -0.11 0.12 -0.04 1.90 0.95 3khkA1 ARG 24 HB3 -0.29 0.12 0.21 -0.04 1.80 1.79 3khkA1 ARG 24 HG2 -0.17 0.04 0.01 -0.04 1.67 1.51 3khkA1 ARG 24 HG3 -0.23 0.07 -0.18 -0.04 1.67 1.29 3khkA1 ARG 24 HD2 -0.05 -0.08 0.03 -0.04 3.22 3.08 3khkA1 ARG 24 HD3 -0.10 0.00 0.08 -0.04 3.22 3.17 3khkA1 SER 25 H -0.16 0.10 -0.34 -0.55 8.46 7.52 3khkA1 SER 25 HA -0.09 0.05 0.27 -0.75 4.49 3.96 3khkA1 SER 25 HB2 -0.08 0.06 0.02 -0.04 3.95 3.91 3khkA1 SER 25 HB3 -0.12 0.07 -0.21 -0.04 3.93 3.62 3khkA1 ASN 26 H -0.07 0.05 0.16 -0.55 8.53 8.13 3khkA1 ASN 26 HA -0.05 0.12 0.41 -0.75 4.76 4.49 3khkA1 ASN 26 HB2 -0.03 -0.04 0.14 -0.04 2.88 2.91 3khkA1 ASN 26 HB3 -0.02 -0.01 -0.03 -0.04 2.79 2.70 3khkA1 ASN 26 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 3khkA1 ASN 26 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.71 3khkA1 LEU 27 H -0.15 0.39 -0.22 -0.55 8.37 7.84 3khkA1 LEU 27 HA -0.02 -0.06 0.20 -0.75 4.35 3.72 3khkA1 LEU 27 HB2 -0.22 0.23 0.08 -0.04 1.64 1.70 3khkA1 LEU 27 HB3 -0.02 -0.07 -0.13 -0.04 1.64 1.39 3khkA1 LEU 27 HG 0.06 -0.04 -0.12 -0.04 1.64 1.50 3khkA1 LEU 27 HD13 -0.01 -0.02 -0.15 -0.04 0.93 0.71 3khkA1 LEU 27 HD23 0.13 0.00 -0.21 -0.04 0.89 0.77 3khkA1 ASP 28 H -0.00 0.10 0.21 -0.55 8.40 8.16 3khkA1 ASP 28 HA -0.01 0.15 0.64 -0.75 4.63 4.65 3khkA1 ASP 28 HB2 0.01 -0.02 0.21 -0.04 2.71 2.86 3khkA1 ASP 28 HB3 -0.01 -0.11 0.04 -0.04 2.70 2.58 3khkA1 ALA 29 H 0.01 0.29 0.20 -0.55 8.40 8.34 3khkA1 ALA 29 HA 0.02 0.05 0.37 -0.75 4.34 4.03 3khkA1 ALA 29 HB3 0.07 0.05 0.04 -0.04 1.41 1.53 3khkA1 ALA 30 H -0.06 0.11 -0.31 -0.55 8.40 7.59 3khkA1 ALA 30 HA -0.18 0.07 0.27 -0.75 4.34 3.75 3khkA1 ALA 30 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 3khkA1 ASN 31 H -0.11 0.56 -0.26 -0.55 8.53 8.18 3khkA1 ASN 31 HA -0.38 0.12 0.73 -0.75 4.76 4.48 3khkA1 ASN 31 HB2 0.01 0.04 0.08 -0.04 2.88 2.97 3khkA1 ASN 31 HB3 0.10 -0.05 -0.01 -0.04 2.79 2.79 3khkA1 ASN 31 HD21 0.16 0.02 -0.02 -0.04 7.03 7.15 3khkA1 ASN 31 HD22 0.18 -0.02 -0.00 -0.04 7.74 7.86 3khkA1 TYR 32 H -0.11 0.45 -0.08 -0.55 8.29 7.99 3khkA1 TYR 32 HA -0.23 0.03 0.38 -0.75 4.56 3.98 3khkA1 TYR 32 HB2 -0.15 0.04 -0.07 -0.04 3.06 2.83 3khkA1 TYR 32 HB3 -0.30 0.02 0.06 -0.04 2.98 2.73 3khkA1 TYR 32 HD2 -0.07 -0.04 -0.01 -0.04 7.15 6.99 3khkA1 TYR 32 HE2 -0.02 0.06 -0.08 -0.04 6.85 6.77 3khkA1 LYS 33 H -0.62 0.67 -0.03 -0.55 8.42 7.89 3khkA1 LYS 33 HA -1.53 -0.01 0.24 -0.75 4.32 2.26 3khkA1 LYS 33 HB2 -0.63 -0.04 -0.02 -0.04 1.87 1.14 3khkA1 LYS 33 HB3 -1.17 0.04 0.05 -0.04 1.79 0.67 3khkA1 LYS 33 HG2 -0.63 0.18 -0.07 -0.04 1.46 0.90 3khkA1 LYS 33 HG3 -0.93 -0.04 -0.13 -0.04 1.46 0.32 3khkA1 LYS 33 HD2 -0.13 -0.04 -0.10 -0.04 1.69 1.38 3khkA1 LYS 33 HD3 -0.14 0.01 -0.13 -0.04 1.68 1.38 3khkA1 LYS 33 HE2 -0.03 -0.04 -0.05 -0.04 2.99 2.82 3khkA1 LYS 33 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.88 3khkA1 HIS 34 H -0.73 0.23 -0.53 -0.55 8.41 6.83 3khkA1 HIS 34 HA -0.16 -0.02 0.38 -0.75 4.63 4.08 3khkA1 HIS 34 HB2 -0.74 0.14 0.07 -0.04 3.26 2.69 3khkA1 HIS 34 HB3 -0.07 0.01 0.03 -0.04 3.20 3.12 3khkA1 HIS 34 HD2 -0.08 -0.03 -0.05 -0.04 6.97 6.76 3khkA1 HIS 34 HE1 0.03 -0.09 0.04 -0.04 7.75 7.68 3khkA1 VAL 35 H -0.29 0.45 -0.13 -0.55 8.24 7.72 3khkA1 VAL 35 HA 0.06 0.02 0.48 -0.75 4.13 3.94 3khkA1 VAL 35 HB -0.12 0.14 0.21 -0.04 2.12 2.31 3khkA1 VAL 35 HG13 0.05 -0.02 -0.16 -0.04 0.97 0.81 3khkA1 VAL 35 HG23 0.10 -0.01 0.07 -0.04 0.95 1.07 3khkA1 VAL 36 H -0.44 0.41 -0.06 -0.55 8.24 7.59 3khkA1 VAL 36 HA -0.11 0.05 0.38 -0.75 4.13 3.70 3khkA1 VAL 36 HB -0.43 0.01 0.06 -0.04 2.12 1.72 3khkA1 VAL 36 HG13 -0.23 -0.01 -0.17 -0.04 0.97 0.53 3khkA1 VAL 36 HG23 -0.34 0.01 -0.04 -0.04 0.95 0.53 3khkA1 LEU 37 H -0.14 0.88 0.05 -0.55 8.37 8.61 3khkA1 LEU 37 HA -0.02 0.01 0.35 -0.75 4.35 3.93 3khkA1 LEU 37 HB2 -0.01 0.06 0.09 -0.04 1.64 1.75 3khkA1 LEU 37 HB3 0.04 -0.01 0.00 -0.04 1.64 1.64 3khkA1 LEU 37 HG 0.05 0.06 0.02 -0.04 1.64 1.72 3khkA1 LEU 37 HD13 -0.10 -0.02 -0.07 -0.04 0.93 0.70 3khkA1 LEU 37 HD23 -0.25 -0.04 -0.00 -0.04 0.89 0.56 3khkA1 GLY 38 H 0.07 0.41 -0.07 -0.55 8.43 8.30 3khkA1 GLY 38 HA2 0.11 -0.03 0.44 -0.51 4.01 4.02 3khkA1 GLY 38 HA3 0.22 0.19 0.32 -0.51 4.01 4.23 3khkA1 LEU 39 H 0.12 0.50 -0.35 -0.55 8.37 8.10 3khkA1 LEU 39 HA 0.27 -0.02 0.55 -0.75 4.35 4.40 3khkA1 LEU 39 HB2 0.02 0.20 0.21 -0.04 1.64 2.03 3khkA1 LEU 39 HB3 0.20 -0.07 -0.03 -0.04 1.64 1.70 3khkA1 LEU 39 HG 0.08 0.35 0.08 -0.04 1.64 2.12 3khkA1 LEU 39 HD13 0.15 -0.03 -0.09 -0.04 0.93 0.91 3khkA1 LEU 39 HD23 0.06 -0.04 -0.02 -0.04 0.89 0.84 3khkA1 ILE 40 H -0.08 0.57 -0.01 -0.55 8.25 8.18 3khkA1 ILE 40 HA -0.43 -0.01 0.37 -0.75 4.18 3.35 3khkA1 ILE 40 HB 0.11 0.15 0.22 -0.04 1.89 2.32 3khkA1 ILE 40 HG12 -1.07 -0.05 0.02 -0.04 1.49 0.35 3khkA1 ILE 40 HG13 -0.51 0.21 0.02 -0.04 1.21 0.90 3khkA1 ILE 40 HG23 0.07 -0.03 -0.16 -0.04 0.93 0.77 3khkA1 ILE 40 HD13 -0.16 -0.04 0.01 -0.04 0.88 0.64 3khkA1 PHE 41 H 0.27 0.65 -0.10 -0.55 8.34 8.61 3khkA1 PHE 41 HA -0.02 -0.02 0.39 -0.75 4.62 4.21 3khkA1 PHE 41 HB2 0.01 -0.00 0.08 -0.04 3.15 3.20 3khkA1 PHE 41 HB3 0.07 0.20 0.16 -0.04 3.06 3.46 3khkA1 PHE 41 HD2 -0.09 0.04 -0.06 -0.04 7.28 7.13 3khkA1 PHE 41 HE2 -0.09 0.03 -0.02 -0.04 7.38 7.25 3khkA1 PHE 41 HZ -0.15 0.04 -0.06 -0.04 7.32 7.11 3khkA1 LEU 42 H 0.36 0.46 -0.31 -0.55 8.37 8.33 3khkA1 LEU 42 HA 0.22 -0.02 0.29 -0.75 4.35 4.08 3khkA1 LEU 42 HB2 0.48 0.13 0.17 -0.04 1.64 2.38 3khkA1 LEU 42 HB3 0.50 0.12 0.11 -0.04 1.64 2.34 3khkA1 LEU 42 HG 0.27 -0.02 -0.02 -0.04 1.64 1.83 3khkA1 LEU 42 HD13 0.18 -0.01 0.01 -0.04 0.93 1.07 3khkA1 LEU 42 HD23 -0.24 -0.01 0.00 -0.04 0.89 0.60 3khkA1 LYS 43 H -0.05 0.44 -0.23 -0.55 8.42 8.03 3khkA1 LYS 43 HA -0.42 -0.03 0.64 -0.75 4.32 3.76 3khkA1 LYS 43 HB2 -2.04 -0.01 0.07 -0.04 1.87 -0.14 3khkA1 LYS 43 HB3 -0.60 0.13 0.16 -0.04 1.79 1.44 3khkA1 LYS 43 HG2 -0.36 -0.02 -0.17 -0.04 1.46 0.88 3khkA1 LYS 43 HG3 -0.63 -0.12 0.03 -0.04 1.46 0.70 3khkA1 LYS 43 HD2 -0.53 0.03 0.02 -0.04 1.69 1.17 3khkA1 LYS 43 HD3 -0.29 -0.04 0.07 -0.04 1.68 1.37 3khkA1 LYS 43 HE2 -0.96 -0.11 0.01 -0.04 2.99 1.89 3khkA1 LYS 43 HE3 -1.34 -0.01 -0.13 -0.04 2.99 1.46 3khkA1 TYR 44 H -0.07 0.54 -0.03 -0.55 8.29 8.18 3khkA1 TYR 44 HA -0.16 -0.03 0.49 -0.75 4.56 4.11 3khkA1 TYR 44 HB2 -0.16 -0.04 0.13 -0.04 3.06 2.95 3khkA1 TYR 44 HB3 -0.32 0.17 0.26 -0.04 2.98 3.05 3khkA1 TYR 44 HD2 -0.19 -0.06 -0.02 -0.04 7.15 6.84 3khkA1 TYR 44 HE2 0.01 0.04 -0.05 -0.04 6.85 6.80 3khkA1 VAL 45 H -0.15 0.56 0.02 -0.55 8.24 8.13 3khkA1 VAL 45 HA -0.16 0.02 0.23 -0.75 4.13 3.47 3khkA1 VAL 45 HB -0.14 0.04 0.02 -0.04 2.12 2.00 3khkA1 VAL 45 HG13 -0.01 -0.01 -0.14 -0.04 0.97 0.77 3khkA1 VAL 45 HG23 -0.61 0.06 0.01 -0.04 0.95 0.37 3khkA1 SER 46 H -0.08 0.32 -0.41 -0.55 8.46 7.75 3khkA1 SER 46 HA -0.02 0.02 0.52 -0.75 4.49 4.25 3khkA1 SER 46 HB2 0.00 0.22 0.24 -0.04 3.95 4.38 3khkA1 SER 46 HB3 0.07 -0.11 0.09 -0.04 3.93 3.93 3khkA1 ASP 47 H -0.17 0.62 0.10 -0.55 8.40 8.39 3khkA1 ASP 47 HA -0.11 -0.08 0.35 -0.75 4.63 4.04 3khkA1 ASP 47 HB2 -0.24 0.17 0.32 -0.04 2.71 2.92 3khkA1 ASP 47 HB3 -0.16 -0.05 0.08 -0.04 2.70 2.53 3khkA1 ALA 48 H -0.41 0.53 -0.03 -0.55 8.40 7.94 3khkA1 ALA 48 HA -0.18 -0.03 0.35 -0.75 4.34 3.72 3khkA1 ALA 48 HB3 -0.39 0.03 0.04 -0.04 1.41 1.05 3khkA1 PHE 49 H -0.03 0.44 -0.32 -0.55 8.34 7.88 3khkA1 PHE 49 HA -0.15 0.01 0.42 -0.75 4.62 4.15 3khkA1 PHE 49 HB2 -0.23 0.14 0.19 -0.04 3.15 3.21 3khkA1 PHE 49 HB3 -0.23 0.08 0.35 -0.04 3.06 3.21 3khkA1 PHE 49 HD2 -0.43 0.01 -0.03 -0.04 7.28 6.78 3khkA1 PHE 49 HE2 -1.12 -0.00 -0.08 -0.04 7.38 6.14 3khkA1 PHE 49 HZ -1.30 0.01 -0.09 -0.04 7.32 5.90 3khkA1 GLU 50 H 0.03 0.70 0.21 -0.55 8.60 9.00 3khkA1 GLU 50 HA -0.27 -0.04 0.48 -0.75 4.29 3.71 3khkA1 GLU 50 HB2 0.02 -0.04 0.10 -0.04 2.09 2.13 3khkA1 GLU 50 HB3 -0.05 0.09 0.01 -0.04 1.99 1.99 3khkA1 GLU 50 HG2 -0.07 -0.03 0.08 -0.04 2.34 2.28 3khkA1 GLU 50 HG3 -0.02 -0.04 0.04 -0.04 2.34 2.29 3khkA1 GLU 51 H -0.14 0.75 -0.33 -0.55 8.60 8.35 3khkA1 GLU 51 HA -0.11 -0.01 0.72 -0.75 4.29 4.14 3khkA1 GLU 51 HB2 -0.10 -0.01 0.04 -0.04 2.09 1.98 3khkA1 GLU 51 HB3 -0.11 0.22 0.16 -0.04 1.99 2.21 3khkA1 GLU 51 HG2 -0.09 -0.06 -0.11 -0.04 2.34 2.05 3khkA1 GLU 51 HG3 -0.07 -0.06 0.02 -0.04 2.34 2.18 3khkA1 ARG 52 H -0.16 0.69 0.13 -0.55 8.46 8.57 3khkA1 ARG 52 HA -0.11 -0.04 0.49 -0.75 4.34 3.93 3khkA1 ARG 52 HB2 -0.02 0.04 0.16 -0.04 1.90 2.04 3khkA1 ARG 52 HB3 -0.05 0.10 0.24 -0.04 1.80 2.04 3khkA1 ARG 52 HG2 0.26 0.02 -0.01 -0.04 1.67 1.89 3khkA1 ARG 52 HG3 0.07 -0.06 -0.18 -0.04 1.67 1.47 3khkA1 ARG 52 HD2 -0.10 -0.12 0.07 -0.04 3.22 3.03 3khkA1 ARG 52 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 3khkA1 GLN 53 H -0.39 0.80 0.06 -0.55 8.47 8.39 3khkA1 GLN 53 HA -0.12 0.06 0.50 -0.75 4.36 4.05 3khkA1 GLN 53 HB2 -0.35 0.02 0.12 -0.04 2.15 1.89 3khkA1 GLN 53 HB3 -0.19 -0.05 -0.01 -0.04 2.02 1.73 3khkA1 GLN 53 HG2 -0.56 0.03 -0.03 -0.04 2.40 1.79 3khkA1 GLN 53 HG3 -1.54 0.01 -0.12 -0.04 2.39 0.70 3khkA1 GLN 53 HE21 0.18 -0.02 -0.10 -0.04 6.97 6.99 3khkA1 GLN 53 HE22 0.22 0.08 -0.06 -0.04 7.69 7.89 3khkA1 GLN 54 H -0.18 0.36 -0.42 -0.55 8.47 7.69 3khkA1 GLN 54 HA -0.12 -0.04 0.35 -0.75 4.36 3.80 3khkA1 GLN 54 HB2 -0.09 -0.02 0.18 -0.04 2.15 2.17 3khkA1 GLN 54 HB3 -0.12 0.20 0.31 -0.04 2.02 2.37 3khkA1 GLN 54 HG2 -0.10 0.03 -0.22 -0.04 2.40 2.07 3khkA1 GLN 54 HG3 -0.08 -0.10 -0.05 -0.04 2.39 2.12 3khkA1 GLN 54 HE21 -0.05 -0.03 0.00 -0.04 6.97 6.85 3khkA1 GLN 54 HE22 -0.07 -0.01 -0.02 -0.04 7.69 7.55 3khkA1 GLU 55 H -0.17 0.59 -0.10 -0.55 8.60 8.38 3khkA1 GLU 55 HA -0.17 0.00 0.28 -0.75 4.29 3.65 3khkA1 GLU 55 HB2 -0.15 -0.07 0.12 -0.04 2.09 1.94 3khkA1 GLU 55 HB3 -0.13 0.07 0.10 -0.04 1.99 1.98 3khkA1 GLU 55 HG2 -0.16 0.07 0.10 -0.04 2.34 2.31 3khkA1 GLU 55 HG3 -0.25 -0.00 -0.21 -0.04 2.34 1.84 3khkA1 LEU 56 H -0.29 0.47 -0.43 -0.55 8.37 7.57 3khkA1 LEU 56 HA -0.76 0.01 0.75 -0.75 4.35 3.59 3khkA1 LEU 56 HB2 -0.34 0.19 0.17 -0.04 1.64 1.61 3khkA1 LEU 56 HB3 -0.95 -0.07 0.01 -0.04 1.64 0.59 3khkA1 LEU 56 HG -0.35 0.07 0.03 -0.04 1.64 1.35 3khkA1 LEU 56 HD13 -0.12 -0.00 -0.08 -0.04 0.93 0.69 3khkA1 LEU 56 HD23 -0.71 -0.02 0.03 -0.04 0.89 0.14 3khkA1 THR 57 H -0.28 0.56 -0.06 -0.55 8.28 7.95 3khkA1 THR 57 HA -0.18 0.01 0.46 -0.75 4.39 3.92 3khkA1 THR 57 HB -0.12 0.17 0.17 -0.04 4.32 4.51 3khkA1 THR 57 HG23 -0.04 -0.04 -0.04 -0.04 1.22 1.06 3khkA1 GLU 58 H -0.23 0.24 -0.48 -0.55 8.60 7.59 3khkA1 GLU 58 HA -0.05 0.11 0.68 -0.75 4.29 4.28 3khkA1 GLU 58 HB2 -0.13 0.12 0.06 -0.04 2.09 2.10 3khkA1 GLU 58 HB3 -0.07 -0.05 -0.04 -0.04 1.99 1.79 3khkA1 GLU 58 HG2 -0.09 0.10 -0.05 -0.04 2.34 2.27 3khkA1 GLU 58 HG3 -0.06 -0.03 -0.03 -0.04 2.34 2.18 3khkA1 LEU 59 H -0.34 0.29 -0.10 -0.55 8.37 7.67 3khkA1 LEU 59 HA -0.05 0.03 0.43 -0.75 4.35 4.00 3khkA1 LEU 59 HB2 -0.62 0.10 0.22 -0.04 1.64 1.30 3khkA1 LEU 59 HB3 -0.21 -0.10 0.05 -0.04 1.64 1.35 3khkA1 LEU 59 HG -0.21 0.00 0.07 -0.04 1.64 1.46 3khkA1 LEU 59 HD13 -0.47 0.03 0.04 -0.04 0.93 0.49 3khkA1 LEU 59 HD23 -0.02 -0.03 0.03 -0.04 0.89 0.83 3khkA1 PHE 60 H -0.34 0.50 -0.17 -0.55 8.34 7.77 3khkA1 PHE 60 HA 0.11 0.27 0.33 -0.75 4.62 4.58 3khkA1 PHE 60 HB2 -0.04 0.03 0.01 -0.04 3.15 3.12 3khkA1 PHE 60 HB3 -0.02 -0.09 0.07 -0.04 3.06 2.98 3khkA1 PHE 60 HD2 -0.01 0.03 -0.02 -0.04 7.28 7.24 3khkA1 PHE 60 HE2 -0.09 -0.05 -0.08 -0.04 7.38 7.12 3khkA1 PHE 60 HZ -0.08 0.04 -0.12 -0.04 7.32 7.11 3khkA1 GLN 61 H 0.15 0.24 -0.57 -0.55 8.47 7.73 3khkA1 GLN 61 HA 0.40 0.14 0.52 -0.75 4.36 4.67 3khkA1 GLN 61 HB2 0.11 0.15 0.12 -0.04 2.15 2.49 3khkA1 GLN 61 HB3 0.18 -0.10 0.11 -0.04 2.02 2.18 3khkA1 GLN 61 HG2 0.42 -0.07 -0.00 -0.04 2.40 2.70 3khkA1 GLN 61 HG3 0.16 -0.04 -0.16 -0.04 2.39 2.31 3khkA1 GLN 61 HE21 0.01 -0.16 0.04 -0.04 6.97 6.83 3khkA1 GLN 61 HE22 0.03 0.56 0.26 -0.04 7.69 8.50 3khkA1 LYS 62 H 0.20 0.25 -0.40 -0.55 8.42 7.91 3khkA1 LYS 62 HA 0.02 -0.02 0.48 -0.75 4.32 4.05 3khkA1 LYS 62 HB2 0.02 0.11 0.04 -0.04 1.87 2.00 3khkA1 LYS 62 HB3 0.05 0.05 0.11 -0.04 1.79 1.96 3khkA1 LYS 62 HG2 -0.05 -0.03 -0.35 -0.04 1.46 0.99 3khkA1 LYS 62 HG3 -0.02 -0.02 -0.06 -0.04 1.46 1.32 3khkA1 LYS 62 HD2 -0.01 0.02 -0.06 -0.04 1.69 1.59 3khkA1 LYS 62 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.55 3khkA1 LYS 62 HE2 -0.02 -0.03 -0.11 -0.04 2.99 2.79 3khkA1 LYS 62 HE3 -0.02 0.00 -0.06 -0.04 2.99 2.87 3khkA1 ASP 63 H -0.11 0.15 0.17 -0.55 8.40 8.06 3khkA1 ASP 63 HA -1.13 0.12 0.61 -0.75 4.63 3.47 3khkA1 ASP 63 HB2 -0.12 0.06 0.12 -0.04 2.71 2.73 3khkA1 ASP 63 HB3 -0.13 -0.03 0.22 -0.04 2.70 2.71 3khkA1 ASP 64 H -0.45 0.44 0.13 -0.55 8.40 7.97 3khkA1 ASP 64 HA -0.10 0.02 0.59 -0.75 4.63 4.40 3khkA1 ASP 64 HB2 -0.07 0.14 -0.25 -0.04 2.71 2.49 3khkA1 ASP 64 HB3 -0.07 0.05 -0.13 -0.04 2.70 2.51 3khkA1 ASP 65 H -0.04 0.13 0.15 -0.55 8.40 8.09 3khkA1 ASP 65 HA 0.01 0.19 0.53 -0.75 4.63 4.61 3khkA1 ASP 65 HB2 -0.00 -0.04 0.11 -0.04 2.71 2.74 3khkA1 ASP 65 HB3 0.01 0.06 0.08 -0.04 2.70 2.81 3khkA1 ASP 66 H -0.01 0.00 -0.08 -0.55 8.40 7.77 3khkA1 ASP 66 HA 0.01 0.11 0.36 -0.75 4.63 4.35 3khkA1 ASP 66 HB2 0.00 -0.00 -0.04 -0.04 2.71 2.63 3khkA1 ASP 66 HB3 0.01 0.04 0.09 -0.04 2.70 2.79 3khkA1 ASN 67 H 0.01 0.08 -0.68 -0.55 8.53 7.40 3khkA1 ASN 67 HA 0.07 0.04 0.75 -0.75 4.76 4.88 3khkA1 ASN 67 HB2 0.04 -0.08 0.01 -0.04 2.88 2.81 3khkA1 ASN 67 HB3 0.03 0.26 0.12 -0.04 2.79 3.16 3khkA1 ASN 67 HD21 0.22 0.60 0.13 -0.04 7.03 7.93 3khkA1 ASN 67 HD22 0.10 0.16 0.07 -0.04 7.74 8.03 3khkA1 ILE 68 H 0.06 0.10 0.18 -0.55 8.25 8.03 3khkA1 ILE 68 HA 0.05 0.26 0.84 -0.75 4.18 4.57 3khkA1 ILE 68 HB -0.08 -0.01 0.09 -0.04 1.89 1.84 3khkA1 ILE 68 HG12 -0.02 -0.04 0.01 -0.04 1.49 1.40 3khkA1 ILE 68 HG13 0.01 0.06 0.04 -0.04 1.21 1.27 3khkA1 ILE 68 HG23 -0.16 -0.00 -0.05 -0.04 0.93 0.68 3khkA1 ILE 68 HD13 0.00 0.00 -0.20 -0.04 0.88 0.65 3khkA1 TYR 69 H 0.24 0.02 0.02 -0.55 8.29 8.01 3khkA1 TYR 69 HA 0.10 0.14 0.48 -0.75 4.56 4.53 3khkA1 TYR 69 HB2 0.08 0.03 -0.09 -0.04 3.06 3.05 3khkA1 TYR 69 HB3 0.29 -0.01 -0.09 -0.04 2.98 3.12 3khkA1 TYR 69 HD2 -0.14 -0.01 0.03 -0.04 7.15 6.99 3khkA1 TYR 69 HE2 -0.25 0.00 0.00 -0.04 6.85 6.56 3khkA1 TYR 70 H 0.30 0.02 -0.56 -0.55 8.29 7.50 3khkA1 TYR 70 HA 0.21 0.14 0.20 -0.75 4.56 4.36 3khkA1 TYR 70 HB2 0.11 0.09 0.06 -0.04 3.06 3.28 3khkA1 TYR 70 HB3 0.09 -0.00 0.04 -0.04 2.98 3.07 3khkA1 TYR 70 HD2 0.10 0.06 -0.25 -0.04 7.15 7.03 3khkA1 TYR 70 HE2 0.07 -0.03 -0.19 -0.04 6.85 6.66 3khkA1 LEU 71 H 0.07 0.53 0.35 -0.55 8.37 8.77 3khkA1 LEU 71 HA -0.13 0.17 0.88 -0.75 4.35 4.50 3khkA1 LEU 71 HB2 0.02 0.00 0.15 -0.04 1.64 1.77 3khkA1 LEU 71 HB3 0.13 -0.07 -0.06 -0.04 1.64 1.60 3khkA1 LEU 71 HG -0.37 0.06 0.02 -0.04 1.64 1.31 3khkA1 LEU 71 HD13 -0.22 -0.02 -0.13 -0.04 0.93 0.52 3khkA1 LEU 71 HD23 -0.06 0.03 -0.03 -0.04 0.89 0.79 3khkA1 PRO 72 HA -0.46 0.03 0.46 -0.51 4.44 3.95 3khkA1 PRO 72 HB2 -0.06 -0.11 0.09 -0.04 2.28 2.16 3khkA1 PRO 72 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 3khkA1 PRO 72 HG2 -0.05 0.03 0.06 -0.04 2.03 2.03 3khkA1 PRO 72 HG3 -0.11 0.09 -0.01 -0.04 2.03 1.96 3khkA1 PRO 72 HD2 -0.06 0.04 0.16 -0.04 3.68 3.79 3khkA1 PRO 72 HD3 -0.23 0.52 0.18 -0.04 3.65 4.07 3khkA1 ARG 73 H -0.12 0.24 0.23 -0.55 8.46 8.26 3khkA1 ARG 73 HA -0.55 0.08 0.48 -0.75 4.34 3.60 3khkA1 ARG 73 HB2 -0.81 0.10 0.14 -0.04 1.90 1.29 3khkA1 ARG 73 HB3 -0.18 -0.04 0.15 -0.04 1.80 1.70 3khkA1 ARG 73 HG2 -0.21 0.00 -0.03 -0.04 1.67 1.39 3khkA1 ARG 73 HG3 -0.15 0.02 -0.28 -0.04 1.67 1.22 3khkA1 ARG 73 HD2 -0.71 0.02 0.09 -0.04 3.22 2.58 3khkA1 ARG 73 HD3 -0.45 -0.01 -0.01 -0.04 3.22 2.71 3khkA1 GLU 74 H -0.01 0.07 -0.12 -0.55 8.60 8.00 3khkA1 GLU 74 HA -0.02 0.10 0.38 -0.75 4.29 4.00 3khkA1 GLU 74 HB2 -0.00 0.04 0.02 -0.04 2.09 2.11 3khkA1 GLU 74 HB3 0.01 -0.02 0.08 -0.04 1.99 2.02 3khkA1 GLU 74 HG2 0.06 -0.08 0.01 -0.04 2.34 2.29 3khkA1 GLU 74 HG3 0.00 0.05 -0.14 -0.04 2.34 2.22 3khkA1 ASP 75 H -0.04 0.24 -0.62 -0.55 8.40 7.43 3khkA1 ASP 75 HA -0.15 0.04 0.49 -0.75 4.63 4.25 3khkA1 ASP 75 HB2 -0.29 0.30 0.06 -0.04 2.71 2.74 3khkA1 ASP 75 HB3 -0.45 -0.06 0.08 -0.04 2.70 2.23 3khkA1 TYR 76 H 0.04 0.60 -0.34 -0.55 8.29 8.05 3khkA1 TYR 76 HA 0.01 0.15 0.86 -0.75 4.56 4.82 3khkA1 TYR 76 HB2 -0.01 0.12 0.10 -0.04 3.06 3.22 3khkA1 TYR 76 HB3 0.06 -0.25 0.04 -0.04 2.98 2.79 3khkA1 TYR 76 HD2 0.03 0.01 -0.01 -0.04 7.15 7.14 3khkA1 TYR 76 HE2 0.05 0.00 -0.09 -0.04 6.85 6.77 3khkA1 ASP 77 H 0.18 0.05 0.13 -0.55 8.40 8.21 3khkA1 ASP 77 HA 0.04 0.27 0.81 -0.75 4.63 4.99 3khkA1 ASP 77 HB2 0.06 -0.03 0.06 -0.04 2.71 2.76 3khkA1 ASP 77 HB3 0.04 -0.03 0.12 -0.04 2.70 2.79 3khkA1 SER 78 H 0.12 0.23 0.07 -0.55 8.46 8.33 3khkA1 SER 78 HA 0.05 0.17 0.39 -0.75 4.49 4.34 3khkA1 SER 78 HB2 0.04 0.28 0.06 -0.04 3.95 4.30 3khkA1 SER 78 HB3 0.06 -0.10 -0.06 -0.04 3.93 3.78 3khkA1 ASP 79 H 0.05 0.22 0.15 -0.55 8.40 8.27 3khkA1 ASP 79 HA 0.10 0.18 0.56 -0.75 4.63 4.72 3khkA1 ASP 79 HB2 0.04 0.03 0.19 -0.04 2.71 2.93 3khkA1 ASP 79 HB3 0.05 0.03 0.07 -0.04 2.70 2.80 3khkA1 GLU 80 H 0.04 0.15 0.05 -0.55 8.60 8.29 3khkA1 GLU 80 HA 0.03 0.11 0.40 -0.75 4.29 4.07 3khkA1 GLU 80 HB2 0.03 -0.00 0.03 -0.04 2.09 2.11 3khkA1 GLU 80 HB3 0.02 0.08 0.05 -0.04 1.99 2.10 3khkA1 GLU 80 HG2 0.02 0.08 0.04 -0.04 2.34 2.45 3khkA1 GLU 80 HG3 0.03 0.03 0.07 -0.04 2.34 2.43 3khkA1 ALA 81 H 0.06 0.02 -0.51 -0.55 8.40 7.41 3khkA1 ALA 81 HA 0.03 0.12 0.52 -0.75 4.34 4.25 3khkA1 ALA 81 HB3 0.11 0.01 0.03 -0.04 1.41 1.53 3khkA1 TYR 82 H 0.10 0.34 -0.21 -0.55 8.29 7.96 3khkA1 TYR 82 HA -0.70 0.10 0.70 -0.75 4.56 3.91 3khkA1 TYR 82 HB2 -0.10 0.03 0.18 -0.04 3.06 3.14 3khkA1 TYR 82 HB3 -0.08 0.11 0.25 -0.04 2.98 3.22 3khkA1 TYR 82 HD2 -0.39 -0.02 -0.00 -0.04 7.15 6.70 3khkA1 TYR 82 HE2 -0.04 0.05 -0.16 -0.04 6.85 6.66 3khkA1 GLN 83 H -0.01 0.50 0.02 -0.55 8.47 8.43 3khkA1 GLN 83 HA -0.19 0.07 0.46 -0.75 4.36 3.94 3khkA1 GLN 83 HB2 -0.02 0.10 0.13 -0.04 2.15 2.33 3khkA1 GLN 83 HB3 -0.03 -0.00 0.03 -0.04 2.02 1.98 3khkA1 GLN 83 HG2 0.03 0.16 -0.01 -0.04 2.40 2.54 3khkA1 GLN 83 HG3 0.02 -0.09 -0.07 -0.04 2.39 2.20 3khkA1 GLN 83 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 3khkA1 GLN 83 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 3khkA1 GLN 84 H -0.06 0.40 -0.20 -0.55 8.47 8.06 3khkA1 GLN 84 HA -0.02 0.04 0.40 -0.75 4.36 4.01 3khkA1 GLN 84 HB2 -0.01 0.11 0.15 -0.04 2.15 2.36 3khkA1 GLN 84 HB3 -0.02 0.08 0.04 -0.04 2.02 2.08 3khkA1 GLN 84 HG2 0.01 0.01 -0.06 -0.04 2.40 2.32 3khkA1 GLN 84 HG3 0.01 -0.02 0.04 -0.04 2.39 2.38 3khkA1 GLN 84 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.92 3khkA1 GLN 84 HE22 0.02 0.01 -0.01 -0.04 7.69 7.66 3khkA1 ALA 85 H -0.20 0.28 -0.38 -0.55 8.40 7.55 3khkA1 ALA 85 HA -0.06 0.03 0.41 -0.75 4.34 3.97 3khkA1 ALA 85 HB3 -0.28 0.05 0.09 -0.04 1.41 1.22 3khkA1 ILE 86 H -0.34 0.50 -0.10 -0.55 8.25 7.76 3khkA1 ILE 86 HA -0.17 0.05 0.46 -0.75 4.18 3.77 3khkA1 ILE 86 HB -0.22 0.10 0.25 -0.04 1.89 1.97 3khkA1 ILE 86 HG12 -0.14 -0.00 0.02 -0.04 1.49 1.33 3khkA1 ILE 86 HG13 -0.66 0.02 0.06 -0.04 1.21 0.59 3khkA1 ILE 86 HG23 0.03 -0.01 -0.08 -0.04 0.93 0.84 3khkA1 ILE 86 HD13 -0.67 -0.02 -0.10 -0.04 0.88 0.05 3khkA1 ALA 87 H -0.05 0.68 -0.10 -0.55 8.40 8.39 3khkA1 ALA 87 HA 0.08 -0.01 0.26 -0.75 4.34 3.91 3khkA1 ALA 87 HB3 0.03 0.01 0.08 -0.04 1.41 1.49 3khkA1 GLU 88 H -0.00 0.37 -0.40 -0.55 8.60 8.02 3khkA1 GLU 88 HA 0.07 0.03 0.64 -0.75 4.29 4.27 3khkA1 GLU 88 HB2 -0.00 0.09 0.16 -0.04 2.09 2.30 3khkA1 GLU 88 HB3 0.02 -0.05 0.02 -0.04 1.99 1.93 3khkA1 GLU 88 HG2 0.03 -0.06 0.01 -0.04 2.34 2.28 3khkA1 GLU 88 HG3 0.02 0.03 0.01 -0.04 2.34 2.37 3khkA1 GLU 89 H -0.04 0.70 0.05 -0.55 8.60 8.77 3khkA1 GLU 89 HA 0.01 -0.04 0.43 -0.75 4.29 3.94 3khkA1 GLU 89 HB2 -0.31 0.14 0.27 -0.04 2.09 2.16 3khkA1 GLU 89 HB3 -0.62 -0.04 -0.01 -0.04 1.99 1.28 3khkA1 GLU 89 HG2 -0.17 0.03 0.06 -0.04 2.34 2.22 3khkA1 GLU 89 HG3 -0.50 -0.03 -0.01 -0.04 2.34 1.76 3khkA1 LEU 90 H 0.21 0.60 -0.16 -0.55 8.37 8.48 3khkA1 LEU 90 HA 0.47 0.02 0.49 -0.75 4.35 4.58 3khkA1 LEU 90 HB2 0.24 0.17 0.06 -0.04 1.64 2.07 3khkA1 LEU 90 HB3 0.33 -0.06 -0.04 -0.04 1.64 1.83 3khkA1 LEU 90 HG 0.35 0.08 -0.06 -0.04 1.64 1.97 3khkA1 LEU 90 HD13 0.09 -0.03 -0.08 -0.04 0.93 0.86 3khkA1 LEU 90 HD23 0.15 -0.00 -0.00 -0.04 0.89 0.99 3khkA1 GLU 91 H 0.23 0.30 -0.42 -0.55 8.60 8.16 3khkA1 GLU 91 HA 0.45 -0.01 0.21 -0.75 4.29 4.18 3khkA1 GLU 91 HB2 0.09 0.16 0.17 -0.04 2.09 2.46 3khkA1 GLU 91 HB3 0.03 -0.11 0.18 -0.04 1.99 2.05 3khkA1 GLU 91 HG2 0.31 -0.08 0.03 -0.04 2.34 2.55 3khkA1 GLU 91 HG3 0.22 0.29 0.16 -0.04 2.34 2.97 3khkA1 ILE 92 H 0.18 0.44 -0.91 -0.55 8.25 7.42 3khkA1 ILE 92 HA -0.07 0.02 0.84 -0.75 4.18 4.21 3khkA1 ILE 92 HB -0.35 0.23 0.21 -0.04 1.89 1.95 3khkA1 ILE 92 HG12 -0.09 -0.07 0.01 -0.04 1.49 1.30 3khkA1 ILE 92 HG13 -0.01 0.14 -0.04 -0.04 1.21 1.26 3khkA1 ILE 92 HG23 -0.47 -0.08 -0.01 -0.04 0.93 0.32 3khkA1 ILE 92 HD13 -0.04 -0.01 0.04 -0.04 0.88 0.83 3khkA1 GLY 93 H -0.06 0.22 0.19 -0.55 8.43 8.24 3khkA1 GLY 93 HA2 0.39 0.10 0.25 -0.51 4.01 4.23 3khkA1 GLY 93 HA3 0.05 0.07 0.35 -0.51 4.01 3.97 3khkA1 ASP 94 H -0.17 0.10 -0.40 -0.55 8.40 7.37 3khkA1 ASP 94 HA -0.01 0.05 0.30 -0.75 4.63 4.22 3khkA1 ASP 94 HB2 -0.30 0.05 0.04 -0.04 2.71 2.46 3khkA1 ASP 94 HB3 -0.05 0.03 0.03 -0.04 2.70 2.67 3khkA1 TYR 95 H -0.34 0.39 -0.16 -0.55 8.29 7.64 3khkA1 TYR 95 HA -0.01 0.03 0.31 -0.75 4.56 4.13 3khkA1 TYR 95 HB2 -0.57 0.14 0.01 -0.04 3.06 2.61 3khkA1 TYR 95 HB3 -0.17 -0.02 0.07 -0.04 2.98 2.83 3khkA1 TYR 95 HD2 0.11 0.03 0.01 -0.04 7.15 7.26 3khkA1 TYR 95 HE2 0.09 0.05 0.01 -0.04 6.85 6.96 3khkA1 TYR 96 H 0.02 0.33 -0.41 -0.55 8.29 7.68 3khkA1 TYR 96 HA 0.13 0.11 0.79 -0.75 4.56 4.84 3khkA1 TYR 96 HB2 0.30 0.07 0.05 -0.04 3.06 3.43 3khkA1 TYR 96 HB3 0.25 0.02 -0.19 -0.04 2.98 3.02 3khkA1 TYR 96 HD2 0.34 -0.02 -0.10 -0.04 7.15 7.33 3khkA1 TYR 96 HE2 0.29 0.09 -0.18 -0.04 6.85 7.01 3khkA1 THR 97 H 0.19 0.37 0.14 -0.55 8.28 8.42 3khkA1 THR 97 HA 0.03 0.10 0.62 -0.75 4.39 4.39 3khkA1 THR 97 HB 0.06 0.03 0.13 -0.04 4.32 4.50 3khkA1 THR 97 HG23 0.04 -0.01 0.02 -0.04 1.22 1.23 3khkA1 GLU 98 H 0.08 0.45 -0.17 -0.55 8.60 8.41 3khkA1 GLU 98 HA 0.04 0.07 0.35 -0.75 4.29 4.00 3khkA1 GLU 98 HB2 0.07 -0.04 0.09 -0.04 2.09 2.17 3khkA1 GLU 98 HB3 0.07 0.02 0.08 -0.04 1.99 2.12 3khkA1 GLU 98 HG2 0.15 -0.00 0.05 -0.04 2.34 2.49 3khkA1 GLU 98 HG3 0.11 0.05 -0.21 -0.04 2.34 2.25 3khkA1 LYS 99 H 0.05 0.16 -0.49 -0.55 8.42 7.59 3khkA1 LYS 99 HA 0.03 0.18 0.82 -0.75 4.32 4.60 3khkA1 LYS 99 HB2 0.04 0.04 -0.01 -0.04 1.87 1.90 3khkA1 LYS 99 HB3 0.02 -0.03 0.12 -0.04 1.79 1.86 3khkA1 LYS 99 HG2 0.06 -0.01 -0.21 -0.04 1.46 1.25 3khkA1 LYS 99 HG3 0.01 -0.03 -0.02 -0.04 1.46 1.38 3khkA1 LYS 99 HD2 0.04 0.22 -0.08 -0.04 1.69 1.84 3khkA1 LYS 99 HD3 0.07 -0.06 -0.09 -0.04 1.68 1.56 3khkA1 LYS 99 HE2 0.02 0.01 0.03 -0.04 2.99 3.00 3khkA1 LYS 99 HE3 0.03 -0.00 0.02 -0.04 2.99 2.99 3khkA1 ASN 100 H -0.01 0.18 -0.22 -0.55 8.53 7.93 3khkA1 ASN 100 HA -0.17 0.02 0.29 -0.75 4.76 4.15 3khkA1 ASN 100 HB2 -0.03 0.18 0.27 -0.04 2.88 3.26 3khkA1 ASN 100 HB3 -0.11 -0.06 0.13 -0.04 2.79 2.71 3khkA1 ASN 100 HD21 0.01 -0.04 -0.15 -0.04 7.03 6.81 3khkA1 ASN 100 HD22 0.01 0.15 -0.25 -0.04 7.74 7.60 3khkA1 VAL 101 H -0.00 0.83 0.17 -0.55 8.24 8.69 3khkA1 VAL 101 HA -0.07 0.11 0.79 -0.75 4.13 4.21 3khkA1 VAL 101 HB 0.29 -0.07 0.13 -0.04 2.12 2.43 3khkA1 VAL 101 HG13 0.19 -0.00 -0.14 -0.04 0.97 0.97 3khkA1 VAL 101 HG23 0.06 -0.01 -0.15 -0.04 0.95 0.81 3khkA1 PHE 102 H 0.12 0.15 0.07 -0.55 8.34 8.13 3khkA1 PHE 102 HA 0.15 0.13 0.67 -0.75 4.62 4.82 3khkA1 PHE 102 HB2 0.05 -0.04 -0.00 -0.04 3.15 3.12 3khkA1 PHE 102 HB3 0.09 0.08 -0.07 -0.04 3.06 3.12 3khkA1 PHE 102 HD2 0.12 -0.03 -0.05 -0.04 7.28 7.28 3khkA1 PHE 102 HE2 0.12 -0.01 -0.08 -0.04 7.38 7.37 3khkA1 PHE 102 HZ 0.12 0.02 -0.10 -0.04 7.32 7.32 3khkA1 TRP 103 H 0.39 0.17 0.06 -0.55 7.97 8.04 3khkA1 TRP 103 HA -0.33 0.03 0.36 -0.75 4.62 3.93 3khkA1 TRP 103 HB2 0.03 0.00 0.07 -0.04 3.23 3.29 3khkA1 TRP 103 HB3 -0.01 0.08 0.10 -0.04 3.23 3.36 3khkA1 TRP 103 HD1 -0.10 0.00 -0.34 -0.04 7.22 6.74 3khkA1 TRP 103 HE1 -0.07 -0.16 -0.17 -0.04 10.20 9.76 3khkA1 TRP 103 HE3 0.10 -0.01 -0.09 -0.04 7.59 7.55 3khkA1 TRP 103 HZ2 0.06 -0.08 -0.07 -0.04 7.44 7.31 3khkA1 TRP 103 HZ3 0.52 0.18 -0.17 -0.04 7.13 7.62 3khkA1 TRP 103 HH2 0.21 -0.01 -0.16 -0.04 7.19 7.19 3khkA1 VAL 104 H -1.92 0.16 0.10 -0.55 8.24 6.03 3khkA1 VAL 104 HA -0.28 0.22 0.86 -0.75 4.13 4.18 3khkA1 VAL 104 HB -0.84 -0.07 0.11 -0.04 2.12 1.29 3khkA1 VAL 104 HG13 -0.16 -0.00 -0.22 -0.04 0.97 0.55 3khkA1 VAL 104 HG23 -0.37 0.04 -0.21 -0.04 0.95 0.37 3khkA1 PRO 105 HA 0.27 0.08 0.34 -0.51 4.44 4.63 3khkA1 PRO 105 HB2 0.04 -0.17 -0.05 -0.04 2.28 2.06 3khkA1 PRO 105 HB3 0.15 0.00 0.08 -0.04 2.02 2.21 3khkA1 PRO 105 HG2 0.13 0.22 -0.12 -0.04 2.03 2.22 3khkA1 PRO 105 HG3 0.35 0.06 -0.02 -0.04 2.03 2.38 3khkA1 PRO 105 HD2 0.02 0.07 0.03 -0.04 3.68 3.76 3khkA1 PRO 105 HD3 0.25 0.40 -0.23 -0.04 3.65 4.03 3khkA1 LYS 106 H 0.12 0.15 0.12 -0.55 8.42 8.25 3khkA1 LYS 106 HA 0.00 0.09 0.40 -0.75 4.32 4.06 3khkA1 LYS 106 HB2 0.06 -0.08 0.12 -0.04 1.87 1.93 3khkA1 LYS 106 HB3 0.04 0.05 0.00 -0.04 1.79 1.84 3khkA1 LYS 106 HG2 0.09 0.04 0.07 -0.04 1.46 1.63 3khkA1 LYS 106 HG3 0.13 -0.02 0.11 -0.04 1.46 1.64 3khkA1 LYS 106 HD2 0.09 0.02 0.02 -0.04 1.69 1.78 3khkA1 LYS 106 HD3 0.07 -0.01 0.02 -0.04 1.68 1.72 3khkA1 LYS 106 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.99 3khkA1 LYS 106 HE3 0.05 0.00 -0.02 -0.04 2.99 2.98 3khkA1 THR 107 H 0.01 0.03 -0.26 -0.55 8.28 7.51 3khkA1 THR 107 HA -0.02 0.07 0.13 -0.75 4.39 3.83 3khkA1 THR 107 HB -0.08 0.06 -0.10 -0.04 4.32 4.16 3khkA1 THR 107 HG23 0.02 -0.00 -0.01 -0.04 1.22 1.18 3khkA1 ALA 108 H -0.05 0.06 -0.26 -0.55 8.40 7.60 3khkA1 ALA 108 HA -0.10 0.03 0.29 -0.75 4.34 3.80 3khkA1 ALA 108 HB3 -0.04 0.02 -0.02 -0.04 1.41 1.33 3khkA1 ARG 109 H -0.06 0.36 -0.51 -0.55 8.46 7.69 3khkA1 ARG 109 HA -0.00 -0.04 0.26 -0.75 4.34 3.80 3khkA1 ARG 109 HB2 -0.02 0.24 0.11 -0.04 1.90 2.19 3khkA1 ARG 109 HB3 0.02 -0.22 -0.01 -0.04 1.80 1.56 3khkA1 ARG 109 HG2 -0.04 -0.10 0.03 -0.04 1.67 1.52 3khkA1 ARG 109 HG3 -0.20 0.16 -0.10 -0.04 1.67 1.50 3khkA1 ARG 109 HD2 -0.05 0.00 -0.02 -0.04 3.22 3.12 3khkA1 ARG 109 HD3 0.02 -0.11 -0.01 -0.04 3.22 3.08 3khkA1 TRP 110 H 0.22 0.14 0.21 -0.55 7.97 8.00 3khkA1 TRP 110 HA -0.04 0.14 0.37 -0.75 4.62 4.33 3khkA1 TRP 110 HB2 -0.03 0.16 0.17 -0.04 3.23 3.49 3khkA1 TRP 110 HB3 -0.02 -0.10 0.17 -0.04 3.23 3.24 3khkA1 TRP 110 HD1 0.00 -0.03 -0.31 -0.04 7.22 6.84 3khkA1 TRP 110 HE1 0.04 0.02 -0.10 -0.04 10.20 10.12 3khkA1 TRP 110 HE3 -0.02 0.06 -0.30 -0.04 7.59 7.29 3khkA1 TRP 110 HZ2 0.11 0.16 -0.04 -0.04 7.44 7.62 3khkA1 TRP 110 HZ3 -0.02 0.13 -0.00 -0.04 7.13 7.19 3khkA1 TRP 110 HH2 0.05 -0.01 -0.06 -0.04 7.19 7.13 3khkA1 ASN 111 H 0.23 0.09 -0.08 -0.55 8.53 8.23 3khkA1 ASN 111 HA 0.21 0.07 0.26 -0.75 4.76 4.55 3khkA1 ASN 111 HB2 0.09 -0.02 0.05 -0.04 2.88 2.97 3khkA1 ASN 111 HB3 0.08 0.04 -0.01 -0.04 2.79 2.86 3khkA1 ASN 111 HD21 0.05 0.03 -0.01 -0.04 7.03 7.06 3khkA1 ASN 111 HD22 0.05 0.01 -0.00 -0.04 7.74 7.76 3khkA1 LYS 112 H 0.02 0.15 -0.50 -0.55 8.42 7.53 3khkA1 LYS 112 HA -0.01 0.02 0.52 -0.75 4.32 4.09 3khkA1 LYS 112 HB2 -0.00 -0.09 0.04 -0.04 1.87 1.78 3khkA1 LYS 112 HB3 -0.03 0.31 0.04 -0.04 1.79 2.07 3khkA1 LYS 112 HG2 0.00 -0.03 -0.04 -0.04 1.46 1.35 3khkA1 LYS 112 HG3 -0.02 0.02 -0.12 -0.04 1.46 1.30 3khkA1 LYS 112 HD2 -0.01 -0.04 0.16 -0.04 1.69 1.76 3khkA1 LYS 112 HD3 0.00 -0.03 0.02 -0.04 1.68 1.64 3khkA1 LYS 112 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 3khkA1 LYS 112 HE3 0.01 0.01 -0.04 -0.04 2.99 2.92 3khkA1 LEU 113 H -0.16 0.44 -0.10 -0.55 8.37 8.00 3khkA1 LEU 113 HA -0.13 0.02 0.29 -0.75 4.35 3.77 3khkA1 LEU 113 HB2 -0.52 0.04 0.09 -0.04 1.64 1.22 3khkA1 LEU 113 HB3 -0.30 -0.08 -0.01 -0.04 1.64 1.21 3khkA1 LEU 113 HG -0.16 0.30 -0.11 -0.04 1.64 1.63 3khkA1 LEU 113 HD13 -0.26 -0.04 -0.08 -0.04 0.93 0.51 3khkA1 LEU 113 HD23 -0.15 -0.02 -0.07 -0.04 0.89 0.60 3khkA1 ARG 114 H -0.30 0.38 -0.11 -0.55 8.46 7.87 3khkA1 ARG 114 HA -0.19 0.03 0.36 -0.75 4.34 3.78 3khkA1 ARG 114 HB2 -0.16 -0.00 0.02 -0.04 1.90 1.71 3khkA1 ARG 114 HB3 -0.04 0.07 0.03 -0.04 1.80 1.81 3khkA1 ARG 114 HG2 0.01 -0.01 -0.22 -0.04 1.67 1.41 3khkA1 ARG 114 HG3 -0.00 -0.02 -0.05 -0.04 1.67 1.56 3khkA1 ARG 114 HD2 0.18 0.03 -0.05 -0.04 3.22 3.34 3khkA1 ARG 114 HD3 0.16 -0.02 -0.04 -0.04 3.22 3.28 3khkA1 ASP 115 H -0.06 0.26 -0.40 -0.55 8.40 7.65 3khkA1 ASP 115 HA -0.02 0.07 0.43 -0.75 4.63 4.36 3khkA1 ASP 115 HB2 -0.01 0.16 0.07 -0.04 2.71 2.88 3khkA1 ASP 115 HB3 -0.00 -0.09 0.04 -0.04 2.70 2.61 3khkA1 VAL 116 H -0.06 0.32 -0.30 -0.55 8.24 7.66 3khkA1 VAL 116 HA -0.01 -0.04 0.49 -0.75 4.13 3.82 3khkA1 VAL 116 HB -0.03 0.09 0.18 -0.04 2.12 2.31 3khkA1 VAL 116 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.87 3khkA1 VAL 116 HG23 -0.01 0.10 -0.00 -0.04 0.95 0.99 3khkA1 ILE 117 H -0.01 0.40 0.19 -0.55 8.25 8.29 3khkA1 ILE 117 HA -0.01 0.12 0.61 -0.75 4.18 4.14 3khkA1 ILE 117 HB -0.01 0.01 0.12 -0.04 1.89 1.97 3khkA1 ILE 117 HG12 -0.01 -0.08 -0.03 -0.04 1.49 1.33 3khkA1 ILE 117 HG13 -0.02 0.03 -0.10 -0.04 1.21 1.08 3khkA1 ILE 117 HG23 -0.00 -0.01 -0.19 -0.04 0.93 0.69 3khkA1 ILE 117 HD13 -0.01 0.00 -0.06 -0.04 0.88 0.77 3khkA1 THR 118 H -0.00 0.05 0.09 -0.55 8.28 7.86 3khkA1 THR 118 HA -0.00 -0.02 0.35 -0.75 4.39 3.97 3khkA1 THR 118 HB 0.00 -0.00 0.05 -0.04 4.32 4.33 3khkA1 THR 118 HG23 0.01 0.01 -0.28 -0.04 1.22 0.92 3khkA1 LEU 119 H -0.01 0.32 0.16 -0.55 8.37 8.29 3khkA1 LEU 119 HA -0.01 0.12 0.47 -0.75 4.35 4.17 3khkA1 PRO 120 HA -0.03 0.14 0.70 -0.51 4.44 4.75 3khkA1 PRO 120 HB2 -0.04 -0.03 0.04 -0.04 2.28 2.21 3khkA1 PRO 120 HB3 -0.04 0.07 0.16 -0.04 2.02 2.16 3khkA1 PRO 120 HG2 -0.02 0.03 0.11 -0.04 2.03 2.10 3khkA1 PRO 120 HG3 -0.02 0.04 0.11 -0.04 2.03 2.12 3khkA1 PRO 120 HD2 -0.02 0.08 0.23 -0.04 3.68 3.93 3khkA1 PRO 120 HD3 -0.01 0.14 0.08 -0.04 3.65 3.81 3khkA1 THR 121 H -0.03 0.03 -0.20 -0.55 8.28 7.53 3khkA1 THR 121 HA -0.05 0.26 0.26 -0.75 4.39 4.11 3khkA1 THR 121 HB -0.05 -0.02 0.01 -0.04 4.32 4.23 3khkA1 THR 121 HG23 -0.08 0.02 0.00 -0.04 1.22 1.12 3khkA1 SER 138 HA 0.04 -0.03 0.29 -0.75 4.49 4.03 3khkA1 SER 138 HB2 0.06 -0.06 0.12 -0.04 3.95 4.03 3khkA1 SER 138 HB3 0.05 0.09 0.11 -0.04 3.93 4.13 3khkA1 VAL 139 H 0.05 0.10 0.16 -0.55 8.24 8.00 3khkA1 VAL 139 HA 0.10 0.21 0.62 -0.75 4.13 4.30 3khkA1 VAL 139 HB -0.01 0.07 0.07 -0.04 2.12 2.20 3khkA1 VAL 139 HG13 0.02 0.05 0.03 -0.04 0.97 1.02 3khkA1 VAL 139 HG23 0.02 -0.01 0.06 -0.04 0.95 0.98 3khkA1 SER 140 H 0.06 0.08 -0.05 -0.55 8.46 8.00 3khkA1 SER 140 HA 0.01 0.08 0.49 -0.75 4.49 4.32 3khkA1 SER 140 HB2 0.07 -0.05 0.09 -0.04 3.95 4.02 3khkA1 SER 140 HB3 0.07 0.02 -0.13 -0.04 3.93 3.86 3khkA1 TRP 141 H 0.24 0.23 -0.48 -0.55 7.97 7.41 3khkA1 TRP 141 HA -0.02 -0.02 0.41 -0.75 4.62 4.25 3khkA1 TRP 141 HB2 -0.02 -0.05 0.09 -0.04 3.23 3.22 3khkA1 TRP 141 HB3 -0.02 0.47 0.17 -0.04 3.23 3.81 3khkA1 TRP 141 HD1 -0.01 -0.04 0.02 -0.04 7.22 7.14 3khkA1 TRP 141 HE1 -0.01 -0.02 -0.02 -0.04 10.20 10.11 3khkA1 TRP 141 HE3 -0.03 0.11 -0.05 -0.04 7.59 7.58 3khkA1 TRP 141 HZ2 -0.01 -0.02 -0.04 -0.04 7.44 7.33 3khkA1 TRP 141 HZ3 -0.03 0.03 -0.03 -0.04 7.13 7.06 3khkA1 TRP 141 HH2 -0.01 -0.01 -0.04 -0.04 7.19 7.08 3khkA1 LEU 142 H 0.12 0.28 -0.30 -0.55 8.37 7.93 3khkA1 LEU 142 HA -0.81 0.02 0.29 -0.75 4.35 3.10 3khkA1 LEU 142 HB2 0.15 0.04 0.15 -0.04 1.64 1.94 3khkA1 LEU 142 HB3 -0.08 0.12 0.20 -0.04 1.64 1.83 3khkA1 LEU 142 HG -0.18 0.01 -0.14 -0.04 1.64 1.29 3khkA1 LEU 142 HD13 -0.12 -0.02 -0.02 -0.04 0.93 0.73 3khkA1 LEU 142 HD23 -0.01 0.02 0.02 -0.04 0.89 0.87 3khkA1 ILE 143 H -0.20 0.39 -0.03 -0.55 8.25 7.85 3khkA1 ILE 143 HA -0.41 0.09 0.35 -0.75 4.18 3.46 3khkA1 ILE 143 HB -0.22 -0.02 0.11 -0.04 1.89 1.73 3khkA1 ILE 143 HG12 -0.15 0.14 0.07 -0.04 1.49 1.52 3khkA1 ILE 143 HG13 -0.12 -0.01 -0.01 -0.04 1.21 1.03 3khkA1 ILE 143 HG23 -0.59 0.01 -0.11 -0.04 0.93 0.20 3khkA1 ILE 143 HD13 -0.24 0.01 -0.03 -0.04 0.88 0.58 3khkA1 ASP 144 H -0.25 0.45 -0.20 -0.55 8.40 7.85 3khkA1 ASP 144 HA -0.05 -0.03 0.32 -0.75 4.63 4.12 3khkA1 ASP 144 HB2 -0.07 0.19 0.13 -0.04 2.71 2.92 3khkA1 ASP 144 HB3 -0.17 0.13 0.06 -0.04 2.70 2.68 3khkA1 ASN 145 H -0.56 0.56 -0.28 -0.55 8.53 7.70 3khkA1 ASN 145 HA -0.28 -0.04 0.44 -0.75 4.76 4.13 3khkA1 ASN 145 HB2 -1.29 0.02 0.09 -0.04 2.88 1.65 3khkA1 ASN 145 HB3 -1.13 0.14 0.13 -0.04 2.79 1.90 3khkA1 ASN 145 HD21 -0.14 -0.05 -0.07 -0.04 7.03 6.73 3khkA1 ASN 145 HD22 -1.09 0.05 -0.07 -0.04 7.74 6.59 3khkA1 ALA 146 H -0.39 0.85 -0.01 -0.55 8.40 8.30 3khkA1 ALA 146 HA -0.13 -0.11 0.44 -0.75 4.34 3.79 3khkA1 ALA 146 HB3 -0.24 0.06 0.09 -0.04 1.41 1.29 3khkA1 PHE 147 H -0.27 0.74 -0.03 -0.55 8.34 8.23 3khkA1 PHE 147 HA 0.03 0.01 0.31 -0.75 4.62 4.22 3khkA1 PHE 147 HB2 -0.03 0.13 0.12 -0.04 3.15 3.33 3khkA1 PHE 147 HB3 -0.01 -0.05 -0.07 -0.04 3.06 2.89 3khkA1 PHE 147 HD2 0.05 -0.07 -0.10 -0.04 7.28 7.12 3khkA1 PHE 147 HE2 0.14 0.03 -0.05 -0.04 7.38 7.45 3khkA1 PHE 147 HZ 0.10 -0.01 -0.23 -0.04 7.32 7.14 3khkA1 ASP 148 H 0.05 0.58 -0.17 -0.55 8.40 8.31 3khkA1 ASP 148 HA 0.05 -0.05 0.43 -0.75 4.63 4.31 3khkA1 ASP 148 HB2 -0.04 0.15 0.26 -0.04 2.71 3.03 3khkA1 ASP 148 HB3 -0.03 0.03 0.15 -0.04 2.70 2.81 3khkA1 ASP 149 H -0.03 0.85 0.07 -0.55 8.40 8.74 3khkA1 ASP 149 HA 0.03 -0.07 0.34 -0.75 4.63 4.18 3khkA1 ASP 149 HB2 -0.03 0.13 0.24 -0.04 2.71 3.00 3khkA1 ASP 149 HB3 0.02 -0.12 0.02 -0.04 2.70 2.57 3khkA1 ILE 150 H 0.07 0.67 -0.27 -0.55 8.25 8.18 3khkA1 ILE 150 HA 0.08 0.05 0.49 -0.75 4.18 4.05 3khkA1 ILE 150 HB 0.17 0.11 0.13 -0.04 1.89 2.26 3khkA1 ILE 150 HG12 0.02 0.02 0.00 -0.04 1.49 1.49 3khkA1 ILE 150 HG13 0.05 -0.03 -0.04 -0.04 1.21 1.15 3khkA1 ILE 150 HG23 0.12 -0.01 -0.19 -0.04 0.93 0.81 3khkA1 ILE 150 HD13 0.17 -0.02 -0.13 -0.04 0.88 0.85 3khkA1 GLU 151 H 0.07 0.62 -0.00 -0.55 8.60 8.74 3khkA1 GLU 151 HA 0.04 0.07 0.32 -0.75 4.29 3.96 3khkA1 GLU 151 HB2 0.04 0.11 0.24 -0.04 2.09 2.44 3khkA1 GLU 151 HB3 0.03 -0.12 -0.03 -0.04 1.99 1.82 3khkA1 GLU 151 HG2 0.00 0.13 0.01 -0.04 2.34 2.45 3khkA1 GLU 151 HG3 0.03 0.12 0.01 -0.04 2.34 2.46 3khkA1 LYS 152 H 0.04 0.41 -0.02 -0.55 8.42 8.30 3khkA1 LYS 152 HA 0.03 -0.01 0.29 -0.75 4.32 3.88 3khkA1 LYS 152 HB2 0.03 0.04 -0.07 -0.04 1.87 1.82 3khkA1 LYS 152 HB3 0.02 -0.05 0.08 -0.04 1.79 1.80 3khkA1 LYS 152 HG2 0.03 0.27 0.06 -0.04 1.46 1.78 3khkA1 LYS 152 HG3 0.03 -0.05 -0.04 -0.04 1.46 1.36 3khkA1 LYS 152 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 3khkA1 LYS 152 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 3khkA1 LYS 152 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 3khkA1 LYS 152 HE3 0.02 -0.01 -0.11 -0.04 2.99 2.85 3khkA1 ALA 153 H 0.08 0.27 -0.69 -0.55 8.40 7.51 3khkA1 ALA 153 HA 0.04 0.01 0.54 -0.75 4.34 4.17 3khkA1 ALA 153 HB3 0.20 0.02 0.10 -0.04 1.41 1.70 3khkA1 ASN 154 H 0.08 0.54 -0.33 -0.55 8.53 8.28 3khkA1 ASN 154 HA 0.15 0.11 0.85 -0.75 4.76 5.13 3khkA1 ASN 154 HB2 0.04 0.06 0.16 -0.04 2.88 3.10 3khkA1 ASN 154 HB3 0.24 -0.09 0.10 -0.04 2.79 3.00 3khkA1 ASN 154 HD21 0.22 0.37 -0.02 -0.04 7.03 7.56 3khkA1 ASN 154 HD22 0.13 0.48 0.05 -0.04 7.74 8.36 3khkA1 PRO 155 HA 0.04 0.05 0.36 -0.51 4.44 4.38 3khkA1 PRO 155 HB2 0.04 0.01 0.02 -0.04 2.28 2.31 3khkA1 PRO 155 HB3 0.03 0.01 0.08 -0.04 2.02 2.09 3khkA1 PRO 155 HG2 0.04 0.02 0.06 -0.04 2.03 2.10 3khkA1 PRO 155 HG3 0.03 0.05 0.07 -0.04 2.03 2.13 3khkA1 PRO 155 HD2 0.08 0.14 0.04 -0.04 3.68 3.90 3khkA1 PRO 155 HD3 0.05 0.31 -0.21 -0.04 3.65 3.75 3khkA1 LYS 156 H 0.09 0.10 -0.42 -0.55 8.42 7.63 3khkA1 LYS 156 HA 0.03 0.03 0.36 -0.75 4.32 3.99 3khkA1 LYS 156 HB2 0.19 0.04 -0.04 -0.04 1.87 2.02 3khkA1 LYS 156 HB3 0.05 0.02 0.10 -0.04 1.79 1.92 3khkA1 LYS 156 HG2 0.04 0.01 0.03 -0.04 1.46 1.50 3khkA1 LYS 156 HG3 0.10 -0.08 0.02 -0.04 1.46 1.46 3khkA1 LEU 157 H 0.02 0.61 -0.52 -0.55 8.37 7.93 3khkA1 LEU 157 HA 0.05 0.16 0.81 -0.75 4.35 4.61 3khkA1 LEU 157 HB2 -0.15 0.18 0.05 -0.04 1.64 1.69 3khkA1 LEU 157 HB3 -0.07 -0.11 0.12 -0.04 1.64 1.54 3khkA1 LEU 157 HG -0.12 -0.08 -0.05 -0.04 1.64 1.35 3khkA1 LEU 157 HD13 -0.06 0.00 -0.19 -0.04 0.93 0.64 3khkA1 LEU 157 HD23 -0.90 -0.01 -0.09 -0.04 0.89 -0.14 3khkA1 LYS 158 H 0.06 0.48 -0.07 -0.55 8.42 8.33 3khkA1 LYS 158 HA 0.02 -0.01 0.53 -0.75 4.32 4.11 3khkA1 LYS 158 HB2 0.03 0.06 0.12 -0.04 1.87 2.04 3khkA1 LYS 158 HB3 0.03 0.05 0.15 -0.04 1.79 1.98 3khkA1 LYS 158 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.41 3khkA1 LYS 158 HG3 0.00 -0.01 -0.16 -0.04 1.46 1.25 3khkA1 LYS 158 HD2 0.01 -0.08 0.03 -0.04 1.69 1.61 3khkA1 LYS 158 HD3 0.02 0.05 -0.06 -0.04 1.68 1.65 3khkA1 LYS 158 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 3khkA1 LYS 158 HE3 0.00 -0.04 -0.00 -0.04 2.99 2.91 3khkA1 GLY 159 H 0.00 0.14 0.15 -0.55 8.43 8.18 3khkA1 GLY 159 HA2 -0.02 -0.02 0.37 -0.51 4.01 3.83 3khkA1 GLY 159 HA3 -0.02 0.17 0.56 -0.51 4.01 4.21 3khkA1 ILE 160 H 0.07 0.28 -0.78 -0.55 8.25 7.27 3khkA1 ILE 160 HA 0.16 -0.00 0.15 -0.75 4.18 3.73 3khkA1 ILE 160 HB -0.06 0.12 -0.08 -0.04 1.89 1.83 3khkA1 ILE 160 HG12 0.46 -0.06 -0.06 -0.04 1.49 1.79 3khkA1 ILE 160 HG13 0.31 0.10 -0.21 -0.04 1.21 1.37 3khkA1 ILE 160 HG23 -0.18 -0.02 -0.08 -0.04 0.93 0.61 3khkA1 ILE 160 HD13 0.18 -0.01 -0.03 -0.04 0.88 0.97 3khkA1 LEU 161 H -0.13 0.08 -0.36 -0.55 8.37 7.41 3khkA1 LEU 161 HA -0.47 0.11 0.69 -0.75 4.35 3.92 3khkA1 LEU 161 HB2 -0.25 -0.04 0.02 -0.04 1.64 1.32 3khkA1 LEU 161 HB3 -1.16 0.02 -0.07 -0.04 1.64 0.39 3khkA1 LEU 161 HG -0.22 0.03 -0.06 -0.04 1.64 1.36 3khkA1 LEU 161 HD13 0.01 0.03 -0.03 -0.04 0.93 0.90 3khkA1 LEU 161 HD23 -0.81 0.02 -0.22 -0.04 0.89 -0.16 3khkA1 ASN 162 H -0.27 0.21 0.19 -0.55 8.53 8.12 3khkA1 ASN 162 HA -0.07 0.01 0.52 -0.75 4.76 4.47 3khkA1 ASN 162 HB2 -0.04 -0.00 0.17 -0.04 2.88 2.96 3khkA1 ASN 162 HB3 -0.11 -0.01 0.08 -0.04 2.79 2.70 3khkA1 ASN 162 HD21 -0.07 0.03 -0.07 -0.04 7.03 6.88 3khkA1 ASN 162 HD22 -0.09 -0.04 0.08 -0.04 7.74 7.66 3khkA1 ARG 163 H 0.02 0.12 0.26 -0.55 8.46 8.30 3khkA1 ARG 163 HA 0.30 0.10 0.44 -0.75 4.34 4.43 3khkA1 ARG 163 HB2 0.03 -0.07 0.11 -0.04 1.90 1.92 3khkA1 ARG 163 HB3 0.08 -0.08 0.13 -0.04 1.80 1.89 3khkA1 ARG 163 HG2 0.02 0.10 0.16 -0.04 1.67 1.92 3khkA1 ARG 163 HG3 0.04 -0.03 0.06 -0.04 1.67 1.70 3khkA1 ARG 163 HD2 0.24 -0.07 0.02 -0.04 3.22 3.37 3khkA1 ARG 163 HD3 0.09 0.23 -0.14 -0.04 3.22 3.35 3khkA1 ILE 164 H 0.16 0.15 0.10 -0.55 8.25 8.10 3khkA1 ILE 164 HA 0.36 0.16 0.89 -0.75 4.18 4.83 3khkA1 ILE 164 HB 0.32 -0.01 0.13 -0.04 1.89 2.29 3khkA1 ILE 164 HG12 0.14 -0.00 0.01 -0.04 1.49 1.59 3khkA1 ILE 164 HG13 0.11 -0.02 0.01 -0.04 1.21 1.27 3khkA1 ILE 164 HG23 0.32 0.06 -0.31 -0.04 0.93 0.96 3khkA1 ILE 164 HD13 0.09 0.02 0.04 -0.04 0.88 0.99 3khkA1 SER 165 H 0.01 0.06 -0.08 -0.55 8.46 7.90 3khkA1 SER 165 HA 0.04 0.18 0.64 -0.75 4.49 4.60 3khkA1 SER 165 HB2 -0.00 -0.02 -0.00 -0.04 3.95 3.89 3khkA1 SER 165 HB3 0.03 0.05 -0.04 -0.04 3.93 3.93 3khkA1 GLN 166 H -0.19 -0.00 -0.08 -0.55 8.47 7.65 3khkA1 GLN 166 HA -0.14 0.07 0.33 -0.75 4.36 3.86 3khkA1 GLN 166 HB2 -0.98 0.02 -0.01 -0.04 2.15 1.14 3khkA1 GLN 166 HB3 -0.29 0.03 0.03 -0.04 2.02 1.75 3khkA1 GLN 166 HG2 -0.17 0.00 0.02 -0.04 2.40 2.21 3khkA1 GLN 166 HG3 -0.31 -0.12 -0.03 -0.04 2.39 1.89 3khkA1 GLN 166 HE21 -0.07 -0.04 0.04 -0.04 6.97 6.86 3khkA1 GLN 166 HE22 -0.29 0.30 0.06 -0.04 7.69 7.72 3khkA1 TYR 167 H -0.60 0.06 -0.32 -0.55 8.29 6.87 3khkA1 TYR 167 HA 0.04 0.03 0.49 -0.75 4.56 4.37 3khkA1 TYR 167 HB2 0.07 0.03 0.04 -0.04 3.06 3.16 3khkA1 TYR 167 HB3 0.06 -0.04 -0.05 -0.04 2.98 2.90 3khkA1 TYR 167 HD2 0.08 -0.02 0.00 -0.04 7.15 7.17 3khkA1 TYR 167 HE2 0.13 0.13 0.02 -0.04 6.85 7.08 3khkA1 GLN 168 H 0.09 0.13 0.08 -0.55 8.47 8.22 3khkA1 GLN 168 HA 0.06 0.20 0.29 -0.75 4.36 4.16 3khkA1 LEU 169 H 0.11 0.46 0.06 -0.55 8.37 8.45 3khkA1 LEU 169 HA 0.04 0.01 0.50 -0.75 4.35 4.14 3khkA1 LEU 169 HB2 0.10 0.00 -0.01 -0.04 1.64 1.70 3khkA1 LEU 169 HB3 0.10 0.05 0.04 -0.04 1.64 1.79 3khkA1 LEU 169 HG 0.05 0.04 -0.07 -0.04 1.64 1.62 3khkA1 LEU 169 HD13 -0.01 0.02 0.01 -0.04 0.93 0.90 3khkA1 LEU 169 HD23 0.16 0.01 -0.11 -0.04 0.89 0.91 3khkA1 ASP 170 H 0.02 0.12 0.17 -0.55 8.40 8.16 3khkA1 ASP 170 HA 0.02 0.13 0.63 -0.75 4.63 4.66 3khkA1 ASP 170 HB2 0.01 0.11 0.15 -0.04 2.71 2.93 3khkA1 ASP 170 HB3 0.00 0.02 0.19 -0.04 2.70 2.87 3khkA1 ALA 171 H 0.02 0.23 0.23 -0.55 8.40 8.34 3khkA1 ALA 171 HA 0.03 0.07 0.37 -0.75 4.34 4.05 3khkA1 ALA 171 HB3 0.02 0.04 0.17 -0.04 1.41 1.59 3khkA1 ASP 172 H 0.01 0.11 -0.18 -0.55 8.40 7.79 3khkA1 ASP 172 HA 0.01 0.11 0.42 -0.75 4.63 4.41 3khkA1 LYS 173 H 0.02 0.28 -0.29 -0.55 8.42 7.87 3khkA1 LYS 173 HA 0.02 0.13 0.67 -0.75 4.32 4.39 3khkA1 LYS 173 HB2 0.03 0.10 0.16 -0.04 1.87 2.12 3khkA1 LYS 173 HB3 0.03 0.18 0.08 -0.04 1.79 2.04 3khkA1 LYS 173 HG2 0.00 -0.13 0.01 -0.04 1.46 1.30 3khkA1 LYS 173 HG3 -0.01 -0.12 0.09 -0.04 1.46 1.38 3khkA1 LYS 173 HD2 -0.03 0.30 0.10 -0.04 1.69 2.02 3khkA1 LYS 173 HD3 -0.01 0.02 0.06 -0.04 1.68 1.71 3khkA1 LYS 173 HE2 -0.03 -0.10 0.02 -0.04 2.99 2.83 3khkA1 LYS 173 HE3 -0.04 0.05 0.01 -0.04 2.99 2.97 3khkA1 LEU 174 H 0.04 0.34 -0.06 -0.55 8.37 8.14 3khkA1 LEU 174 HA 0.08 0.07 0.42 -0.75 4.35 4.16 3khkA1 LEU 174 HB2 0.05 -0.01 0.02 -0.04 1.64 1.66 3khkA1 LEU 174 HB3 0.02 0.08 0.12 -0.04 1.64 1.82 3khkA1 LEU 174 HG 0.02 0.01 -0.04 -0.04 1.64 1.60 3khkA1 LEU 174 HD13 0.06 0.01 -0.02 -0.04 0.93 0.93 3khkA1 LEU 174 HD23 -0.01 -0.02 -0.18 -0.04 0.89 0.64 3khkA1 ILE 175 H 0.02 0.81 0.08 -0.55 8.25 8.61 3khkA1 ILE 175 HA -0.02 0.07 0.41 -0.75 4.18 3.89 3khkA1 ILE 175 HB 0.01 -0.05 0.16 -0.04 1.89 1.96 3khkA1 ILE 175 HG12 0.00 0.22 0.01 -0.04 1.49 1.68 3khkA1 ILE 175 HG13 -0.00 -0.05 -0.06 -0.04 1.21 1.06 3khkA1 ILE 175 HG23 -0.00 0.02 -0.12 -0.04 0.93 0.79 3khkA1 ILE 175 HD13 -0.02 0.01 -0.01 -0.04 0.88 0.82 3khkA1 GLY 176 H 0.02 0.46 -0.27 -0.55 8.43 8.09 3khkA1 GLY 176 HA2 0.03 -0.02 0.36 -0.51 4.01 3.87 3khkA1 GLY 176 HA3 0.03 0.09 0.30 -0.51 4.01 3.91 3khkA1 LEU 177 H 0.07 0.49 -0.38 -0.55 8.37 8.00 3khkA1 LEU 177 HA 0.11 0.01 0.47 -0.75 4.35 4.18 3khkA1 LEU 177 HB2 0.11 0.17 0.25 -0.04 1.64 2.14 3khkA1 LEU 177 HB3 0.15 0.02 0.05 -0.04 1.64 1.81 3khkA1 LEU 177 HG 0.17 -0.04 -0.07 -0.04 1.64 1.66 3khkA1 LEU 177 HD13 0.15 -0.01 -0.01 -0.04 0.93 1.02 3khkA1 LEU 177 HD23 0.21 -0.02 -0.13 -0.04 0.89 0.91 3khkA1 ILE 178 H 0.08 0.76 0.04 -0.55 8.25 8.57 3khkA1 ILE 178 HA 0.29 -0.03 0.41 -0.75 4.18 4.09 3khkA1 ILE 178 HB -0.06 0.12 0.14 -0.04 1.89 2.05 3khkA1 ILE 178 HG12 -0.18 -0.06 -0.01 -0.04 1.49 1.20 3khkA1 ILE 178 HG13 -0.03 0.25 0.06 -0.04 1.21 1.45 3khkA1 ILE 178 HG23 -0.48 -0.02 -0.12 -0.04 0.93 0.27 3khkA1 ILE 178 HD13 -0.22 -0.03 -0.10 -0.04 0.88 0.49 3khkA1 ASN 179 H 0.07 0.60 -0.13 -0.55 8.53 8.52 3khkA1 ASN 179 HA 0.12 -0.00 0.43 -0.75 4.76 4.56 3khkA1 ASN 179 HB2 0.04 0.05 0.11 -0.04 2.88 3.05 3khkA1 ASN 179 HB3 0.05 -0.03 -0.04 -0.04 2.79 2.72 3khkA1 ASN 179 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.94 3khkA1 ASN 179 HD22 0.02 -0.03 -0.06 -0.04 7.74 7.63 3khkA1 GLU 180 H 0.08 0.44 -0.30 -0.55 8.60 8.28 3khkA1 GLU 180 HA -0.01 0.04 0.44 -0.75 4.29 4.01 3khkA1 GLU 180 HB2 -0.04 0.13 0.16 -0.04 2.09 2.30 3khkA1 GLU 180 HB3 -0.21 -0.08 0.00 -0.04 1.99 1.67 3khkA1 GLU 180 HG2 -0.01 0.03 0.01 -0.04 2.34 2.32 3khkA1 GLU 180 HG3 -0.04 -0.03 -0.02 -0.04 2.34 2.21 3khkA1 PHE 181 H 0.31 0.40 -0.23 -0.55 8.34 8.27 3khkA1 PHE 181 HA 0.05 0.11 0.79 -0.75 4.62 4.81 3khkA1 PHE 181 HB2 0.28 0.11 0.06 -0.04 3.15 3.55 3khkA1 PHE 181 HB3 -0.09 -0.07 0.04 -0.04 3.06 2.90 3khkA1 PHE 181 HD2 0.05 0.04 -0.02 -0.04 7.28 7.32 3khkA1 PHE 181 HE2 -0.01 -0.05 -0.04 -0.04 7.38 7.25 3khkA1 PHE 181 HZ -0.60 -0.05 -0.05 -0.04 7.32 6.58 3khkA1 SER 182 H 0.27 0.35 -0.37 -0.55 8.46 8.16 3khkA1 SER 182 HA 0.22 0.03 0.19 -0.75 4.49 4.17 3khkA1 SER 182 HB2 0.16 0.12 0.09 -0.04 3.95 4.28 3khkA1 SER 182 HB3 0.22 -0.09 0.05 -0.04 3.93 4.07 3khkA1 LYS 201 HA -0.01 -0.02 0.24 -0.75 4.32 3.79 3khkA1 ASP 202 H 0.04 0.23 0.11 -0.55 8.40 8.23 3khkA1 ASP 202 HA 0.07 0.13 0.28 -0.75 4.63 4.36 3khkA1 ASP 202 HB2 0.06 -0.05 -0.00 -0.04 2.71 2.67 3khkA1 ASP 202 HB3 0.05 0.03 0.12 -0.04 2.70 2.85 3khkA1 ILE 203 H 0.09 0.14 -0.66 -0.55 8.25 7.26 3khkA1 ILE 203 HA 0.12 0.06 0.19 -0.75 4.18 3.80 3khkA1 ILE 203 HB 0.10 0.10 0.03 -0.04 1.89 2.08 3khkA1 ILE 203 HG12 0.22 -0.08 -0.02 -0.04 1.49 1.56 3khkA1 ILE 203 HG13 0.13 -0.02 -0.08 -0.04 1.21 1.21 3khkA1 ILE 203 HG23 0.12 -0.01 -0.23 -0.04 0.93 0.77 3khkA1 ILE 203 HD13 0.24 0.03 -0.03 -0.04 0.88 1.08 3khkA1 LEU 204 H 0.11 0.32 -0.00 -0.55 8.37 8.25 3khkA1 LEU 204 HA 0.14 -0.04 0.10 -0.75 4.35 3.80 3khkA1 LEU 204 HB2 0.15 0.13 0.07 -0.04 1.64 1.95 3khkA1 LEU 204 HB3 0.07 0.04 0.00 -0.04 1.64 1.71 3khkA1 LEU 204 HG 0.06 -0.05 0.08 -0.04 1.64 1.69 3khkA1 LEU 204 HD13 -0.02 0.04 -0.01 -0.04 0.93 0.89 3khkA1 LEU 204 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.86 3khkA1 GLY 205 H 0.10 0.23 -0.43 -0.55 8.43 7.78 3khkA1 GLY 205 HA2 0.05 0.07 0.42 -0.51 4.01 4.04 3khkA1 GLY 205 HA3 0.09 0.15 0.24 -0.51 4.01 3.97 3khkA1 HIS 206 H 0.23 0.39 0.10 -0.55 8.41 8.59 3khkA1 HIS 206 HA 0.12 0.01 0.52 -0.75 4.63 4.53 3khkA1 HIS 206 HB2 0.09 0.07 0.17 -0.04 3.26 3.55 3khkA1 HIS 206 HB3 0.10 0.01 0.09 -0.04 3.20 3.36 3khkA1 HIS 206 HD2 0.08 0.06 0.01 -0.04 6.97 7.07 3khkA1 HIS 206 HE1 0.02 -0.04 -0.15 -0.04 7.75 7.53 3khkA1 VAL 207 H 0.24 0.37 -0.32 -0.55 8.24 7.98 3khkA1 VAL 207 HA 0.23 -0.02 0.35 -0.75 4.13 3.94 3khkA1 VAL 207 HB 0.21 -0.02 -0.12 -0.04 2.12 2.15 3khkA1 VAL 207 HG13 0.42 0.02 -0.02 -0.04 0.97 1.35 3khkA1 VAL 207 HG23 0.16 -0.02 -0.11 -0.04 0.95 0.94 3khkA1 TYR 208 H 0.28 0.32 -0.57 -0.55 8.29 7.77 3khkA1 TYR 208 HA 0.19 0.09 0.84 -0.75 4.56 4.93 3khkA1 TYR 208 HB2 0.05 0.04 0.01 -0.04 3.06 3.13 3khkA1 TYR 208 HB3 0.06 0.11 0.20 -0.04 2.98 3.31 3khkA1 TYR 208 HD2 0.04 0.01 -0.08 -0.04 7.15 7.09 3khkA1 TYR 208 HE2 0.03 0.02 -0.07 -0.04 6.85 6.80 3khkA1 GLU 209 H 0.21 0.58 0.14 -0.55 8.60 8.98 3khkA1 GLU 209 HA 0.01 0.05 0.48 -0.75 4.29 4.08 3khkA1 GLU 209 HB2 0.05 0.09 0.16 -0.04 2.09 2.36 3khkA1 GLU 209 HB3 0.05 -0.09 0.07 -0.04 1.99 1.98 3khkA1 GLU 209 HG2 0.14 -0.05 0.01 -0.04 2.34 2.40 3khkA1 GLU 209 HG3 0.31 0.01 0.02 -0.04 2.34 2.64 3khkA1 TYR 210 H 0.07 0.56 -0.08 -0.55 8.29 8.29 3khkA1 TYR 210 HA -0.24 0.04 0.64 -0.75 4.56 4.24 3khkA1 TYR 210 HB2 -0.27 0.03 0.07 -0.04 3.06 2.85 3khkA1 TYR 210 HB3 -0.17 0.05 0.04 -0.04 2.98 2.86 3khkA1 TYR 210 HD2 -0.56 0.02 -0.12 -0.04 7.15 6.46 3khkA1 TYR 210 HE2 -0.62 0.03 -0.08 -0.04 6.85 6.13 3khkA1 PHE 211 H 0.26 0.29 -0.31 -0.55 8.34 8.02 3khkA1 PHE 211 HA -0.33 0.02 0.25 -0.75 4.62 3.80 3khkA1 PHE 211 HB2 0.03 0.18 0.11 -0.04 3.15 3.43 3khkA1 PHE 211 HB3 0.12 -0.02 -0.08 -0.04 3.06 3.04 3khkA1 PHE 211 HD2 0.03 0.20 0.04 -0.04 7.28 7.51 3khkA1 PHE 211 HE2 0.27 0.02 -0.04 -0.04 7.38 7.59 3khkA1 PHE 211 HZ 0.22 0.02 -0.26 -0.04 7.32 7.25 3khkA1 LEU 212 H -0.07 0.53 -0.20 -0.55 8.37 8.09 3khkA1 LEU 212 HA 0.04 0.03 0.39 -0.75 4.35 4.05 3khkA1 LEU 212 HB2 -0.28 0.06 0.08 -0.04 1.64 1.46 3khkA1 LEU 212 HB3 -0.14 0.00 0.14 -0.04 1.64 1.61 3khkA1 LEU 212 HG -0.02 -0.01 -0.19 -0.04 1.64 1.37 3khkA1 LEU 212 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 3khkA1 LEU 212 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 3khkA1 GLY 213 H -0.35 0.50 -0.26 -0.55 8.43 7.78 3khkA1 GLY 213 HA2 -1.49 0.00 0.49 -0.51 4.01 2.50 3khkA1 GLY 213 HA3 -0.81 0.04 0.34 -0.51 4.01 3.07 3khkA1 GLN 214 H -0.81 0.88 -0.01 -0.55 8.47 7.98 3khkA1 GLN 214 HA -0.61 -0.04 0.41 -0.75 4.36 3.36 3khkA1 GLN 214 HB2 -1.49 0.09 0.05 -0.04 2.15 0.76 3khkA1 GLN 214 HB3 -1.86 -0.01 -0.01 -0.04 2.02 0.09 3khkA1 GLN 214 HG2 -1.26 -0.05 -0.02 -0.04 2.40 1.02 3khkA1 GLN 214 HG3 -2.61 -0.01 -0.06 -0.04 2.39 -0.34 3khkA1 GLN 214 HE21 -0.51 0.00 0.00 -0.04 6.97 6.42 3khkA1 GLN 214 HE22 -0.78 -0.01 0.09 -0.04 7.69 6.96 3khkA1 PHE 215 H -0.25 0.73 -0.18 -0.55 8.34 8.09 3khkA1 PHE 215 HA 0.11 0.04 0.67 -0.75 4.62 4.68 3khkA1 PHE 215 HB2 -0.05 0.12 0.05 -0.04 3.15 3.22 3khkA1 PHE 215 HB3 -0.03 -0.08 -0.02 -0.04 3.06 2.89 3khkA1 PHE 215 HD2 0.13 -0.02 -0.14 -0.04 7.28 7.21 3khkA1 PHE 215 HE2 0.07 0.01 -0.08 -0.04 7.38 7.34 3khkA1 PHE 215 HZ 0.05 0.03 -0.09 -0.04 7.32 7.27 3khkA1 ALA 216 H -0.17 0.33 -0.43 -0.55 8.40 7.58 3khkA1 ALA 216 HA -0.04 0.04 0.53 -0.75 4.34 4.12 3khkA1 ALA 216 HB3 -0.17 0.10 0.12 -0.04 1.41 1.42 3khkA1 LEU 217 H -0.18 0.46 0.00 -0.55 8.37 8.10 3khkA1 LEU 217 HA -0.01 0.01 0.36 -0.75 4.35 3.96 3khkA1 LEU 217 HB2 -0.16 0.09 0.15 -0.04 1.64 1.69 3khkA1 LEU 217 HB3 -0.06 -0.02 0.02 -0.04 1.64 1.53 3khkA1 LEU 217 HG -0.17 0.17 0.03 -0.04 1.64 1.63 3khkA1 LEU 217 HD13 -0.17 -0.02 -0.02 -0.04 0.93 0.68 3khkA1 LEU 217 HD23 0.20 -0.02 -0.03 -0.04 0.89 1.00 3khkA1 ALA 218 H 0.02 0.44 -0.23 -0.55 8.40 8.08 3khkA1 ALA 218 HA 0.05 0.05 0.29 -0.75 4.34 3.97 3khkA1 ALA 218 HB3 0.20 0.01 0.13 -0.04 1.41 1.70 3khkA1 GLU 219 H 0.00 0.39 -0.66 -0.55 8.60 7.79 3khkA1 GLU 219 HA -0.01 0.07 0.94 -0.75 4.29 4.54 3khkA1 GLY 220 H -0.02 0.46 -0.08 -0.55 8.43 8.25 3khkA1 GLY 220 HA2 -0.02 0.04 0.30 -0.51 4.01 3.83 3khkA1 GLY 220 HA3 -0.02 0.00 0.44 -0.51 4.01 3.92 3khkA1 LYS 221 H -0.13 0.23 -0.30 -0.55 8.42 7.67 3khkA1 LYS 221 HA -0.15 0.11 0.92 -0.75 4.32 4.44 3khkA1 LYS 221 HB2 -1.42 -0.02 0.01 -0.04 1.87 0.39 3khkA1 LYS 221 HB3 -0.42 0.05 -0.00 -0.04 1.79 1.37 3khkA1 LYS 221 HG2 -0.28 -0.02 0.00 -0.04 1.46 1.13 3khkA1 LYS 221 HG3 -0.51 0.00 0.09 -0.04 1.46 1.00 3khkA1 LYS 221 HD2 -0.30 0.02 -0.00 -0.04 1.69 1.36 3khkA1 LYS 221 HD3 -1.16 -0.04 -0.02 -0.04 1.68 0.43 3khkA1 LYS 221 HE2 -0.24 0.07 -0.00 -0.04 2.99 2.78 3khkA1 LYS 221 HE3 -0.15 -0.04 0.02 -0.04 2.99 2.78 3khkA1 GLN 222 H 0.04 0.15 0.13 -0.55 8.47 8.24 3khkA1 GLN 222 HA 0.06 0.19 0.77 -0.75 4.36 4.63 3khkA1 GLN 222 HB2 0.02 -0.07 0.10 -0.04 2.15 2.16 3khkA1 GLN 222 HB3 -0.02 0.12 0.21 -0.04 2.02 2.29 3khkA1 GLN 222 HG2 0.01 0.06 -0.14 -0.04 2.40 2.28 3khkA1 GLN 222 HG3 0.00 -0.04 -0.34 -0.04 2.39 1.98 3khkA1 GLN 222 HE21 0.02 0.01 -0.17 -0.04 6.97 6.79 3khkA1 GLN 222 HE22 0.02 -0.02 -0.25 -0.04 7.69 7.40 3khkA1 GLY 223 H -0.05 0.36 0.16 -0.55 8.43 8.35 3khkA1 GLY 223 HA2 -0.29 0.01 0.37 -0.51 4.01 3.59 3khkA1 GLY 223 HA3 -0.12 0.15 0.82 -0.51 4.01 4.35 3khkA1 GLY 224 H -0.34 0.24 -0.00 -0.55 8.43 7.78 3khkA1 GLY 224 HA2 -0.20 0.01 0.09 -0.51 4.01 3.40 3khkA1 GLY 224 HA3 -0.22 0.43 0.35 -0.51 4.01 4.06 3khkA1 GLN 225 H -0.25 -0.00 -0.65 -0.55 8.47 7.01 3khkA1 GLN 225 HA -0.22 0.03 0.51 -0.75 4.36 3.92 3khkA1 TYR 226 H -0.10 0.89 -0.05 -0.55 8.29 8.48 3khkA1 TYR 226 HA 0.01 0.10 0.81 -0.75 4.56 4.73 3khkA1 TYR 226 HB2 -0.02 0.07 -0.10 -0.04 3.06 2.98 3khkA1 TYR 226 HB3 0.02 0.06 -0.04 -0.04 2.98 2.99 3khkA1 TYR 226 HD2 0.00 0.13 -0.24 -0.04 7.15 7.00 3khkA1 TYR 226 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 3khkA1 TYR 227 H 0.05 0.33 -0.05 -0.55 8.29 8.07 3khkA1 TYR 227 HA -0.08 -0.03 0.31 -0.75 4.56 4.01 3khkA1 TYR 227 HB2 -0.03 0.31 0.11 -0.04 3.06 3.41 3khkA1 TYR 227 HB3 -0.05 -0.04 -0.15 -0.04 2.98 2.70 3khkA1 TYR 227 HD2 -0.11 -0.00 -0.09 -0.04 7.15 6.91 3khkA1 TYR 227 HE2 -0.10 -0.02 -0.08 -0.04 6.85 6.61 3khkA1 THR 228 H -0.46 0.16 0.08 -0.55 8.28 7.51 3khkA1 THR 228 HA -0.55 0.28 0.89 -0.75 4.39 4.25 3khkA1 THR 228 HB -0.52 -0.04 0.05 -0.04 4.32 3.76 3khkA1 THR 228 HG23 -0.30 0.02 -0.01 -0.04 1.22 0.89 3khkA1 PRO 229 HA -0.62 0.10 0.29 -0.51 4.44 3.70 3khkA1 PRO 229 HB2 -0.50 -0.05 0.05 -0.04 2.28 1.74 3khkA1 PRO 229 HB3 -0.52 0.02 0.07 -0.04 2.02 1.55 3khkA1 PRO 229 HG2 -1.35 0.07 -0.33 -0.04 2.03 0.38 3khkA1 PRO 229 HG3 -1.03 0.06 -0.15 -0.04 2.03 0.88 3khkA1 PRO 229 HD2 -0.53 0.09 0.09 -0.04 3.68 3.29 3khkA1 PRO 229 HD3 -0.64 0.29 -0.11 -0.04 3.65 3.15 3khkA1 LYS 230 H -0.01 0.16 0.14 -0.55 8.42 8.16 3khkA1 LYS 230 HA -0.10 0.12 0.32 -0.75 4.32 3.91 3khkA1 LYS 230 HB2 0.06 0.02 0.14 -0.04 1.87 2.05 3khkA1 LYS 230 HB3 0.07 -0.01 0.05 -0.04 1.79 1.86 3khkA1 LYS 230 HG2 0.03 0.00 -0.01 -0.04 1.46 1.45 3khkA1 LYS 230 HG3 0.03 0.04 0.02 -0.04 1.46 1.51 3khkA1 LYS 230 HD2 0.10 -0.03 -0.01 -0.04 1.69 1.71 3khkA1 LYS 230 HD3 0.09 0.02 -0.04 -0.04 1.68 1.71 3khkA1 LYS 230 HE2 0.12 0.05 -0.03 -0.04 2.99 3.08 3khkA1 LYS 230 HE3 0.08 -0.00 -0.02 -0.04 2.99 3.02 3khkA1 SER 231 H -0.01 0.07 -0.23 -0.55 8.46 7.74 3khkA1 SER 231 HA 0.11 0.09 0.26 -0.75 4.49 4.19 3khkA1 SER 231 HB2 0.13 0.00 0.06 -0.04 3.95 4.10 3khkA1 SER 231 HB3 0.09 0.01 0.19 -0.04 3.93 4.18 3khkA1 ILE 232 H -0.11 0.18 -0.08 -0.55 8.25 7.69 3khkA1 ILE 232 HA 0.06 0.03 0.28 -0.75 4.18 3.80 3khkA1 ILE 232 HB -0.18 0.05 0.08 -0.04 1.89 1.80 3khkA1 ILE 232 HG12 -0.07 0.05 -0.03 -0.04 1.49 1.40 3khkA1 ILE 232 HG13 0.03 0.01 -0.04 -0.04 1.21 1.17 3khkA1 ILE 232 HG23 -0.03 0.01 -0.21 -0.04 0.93 0.66 3khkA1 ILE 232 HD13 -0.10 0.01 -0.05 -0.04 0.88 0.69 3khkA1 VAL 233 H -0.25 0.40 -0.29 -0.55 8.24 7.54 3khkA1 VAL 233 HA -0.46 0.02 0.32 -0.75 4.13 3.25 3khkA1 VAL 233 HB -0.41 0.21 -0.10 -0.04 2.12 1.77 3khkA1 VAL 233 HG13 -0.31 0.01 -0.26 -0.04 0.97 0.37 3khkA1 VAL 233 HG23 -1.40 -0.04 -0.12 -0.04 0.95 -0.65 3khkA1 THR 234 H -0.06 0.49 -0.34 -0.55 8.28 7.83 3khkA1 THR 234 HA 0.00 0.10 0.63 -0.75 4.39 4.37 3khkA1 THR 234 HB 0.06 0.03 0.08 -0.04 4.32 4.44 3khkA1 THR 234 HG23 0.09 -0.02 -0.06 -0.04 1.22 1.20 3khkA1 LEU 235 H 0.05 0.50 0.00 -0.55 8.37 8.38 3khkA1 LEU 235 HA 0.04 0.03 0.42 -0.75 4.35 4.08 3khkA1 LEU 235 HB2 0.11 -0.08 0.02 -0.04 1.64 1.66 3khkA1 LEU 235 HB3 0.08 0.06 0.15 -0.04 1.64 1.90 3khkA1 LEU 235 HG 0.02 0.08 -0.31 -0.04 1.64 1.38 3khkA1 LEU 235 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.73 3khkA1 LEU 235 HD23 0.11 -0.02 -0.12 -0.04 0.89 0.82 3khkA1 ILE 236 H 0.06 0.58 -0.00 -0.55 8.25 8.34 3khkA1 ILE 236 HA 0.11 0.05 0.27 -0.75 4.18 3.85 3khkA1 ILE 236 HB 0.28 -0.02 0.01 -0.04 1.89 2.13 3khkA1 ILE 236 HG12 0.10 0.00 -0.10 -0.04 1.49 1.45 3khkA1 ILE 236 HG13 0.11 0.09 -0.02 -0.04 1.21 1.34 3khkA1 ILE 236 HG23 0.08 0.01 -0.18 -0.04 0.93 0.80 3khkA1 ILE 236 HD13 0.18 -0.02 -0.19 -0.04 0.88 0.82 3khkA1 VAL 237 H 0.05 0.25 -0.41 -0.55 8.24 7.58 3khkA1 VAL 237 HA -0.10 0.03 0.23 -0.75 4.13 3.54 3khkA1 VAL 237 HB -0.03 0.04 0.08 -0.04 2.12 2.17 3khkA1 VAL 237 HG13 -0.26 0.01 -0.24 -0.04 0.97 0.45 3khkA1 VAL 237 HG23 0.06 -0.02 0.00 -0.04 0.95 0.95 3khkA1 GLU 238 H -0.00 0.57 -0.21 -0.55 8.60 8.40 3khkA1 GLU 238 HA -0.03 -0.00 0.43 -0.75 4.29 3.93 3khkA1 GLU 238 HB2 0.06 0.09 0.16 -0.04 2.09 2.36 3khkA1 GLU 238 HB3 0.11 -0.07 -0.07 -0.04 1.99 1.92 3khkA1 GLU 238 HG2 0.18 0.01 0.04 -0.04 2.34 2.52 3khkA1 GLU 238 HG3 0.14 -0.17 -0.08 -0.04 2.34 2.19 3khkA1 MET 239 H 0.05 0.57 -0.20 -0.55 8.47 8.35 3khkA1 MET 239 HA 0.20 0.06 0.57 -0.75 4.52 4.60 3khkA1 MET 239 HB2 0.11 0.06 0.01 -0.04 2.15 2.29 3khkA1 MET 239 HB3 -0.25 -0.02 -0.06 -0.04 2.03 1.65 3khkA1 MET 239 HG2 -0.06 0.02 -0.16 -0.04 2.63 2.38 3khkA1 MET 239 HG3 -0.01 0.10 -0.14 -0.04 2.56 2.46 3khkA1 MET 239 HE3 -0.11 -0.04 -0.20 -0.04 2.10 1.71 3khkA1 LEU 240 H 0.08 0.36 -0.21 -0.55 8.37 8.05 3khkA1 LEU 240 HA 0.57 0.07 0.39 -0.75 4.35 4.62 3khkA1 LEU 240 HB2 -0.01 0.00 0.02 -0.04 1.64 1.61 3khkA1 LEU 240 HB3 -0.09 -0.03 -0.23 -0.04 1.64 1.24 3khkA1 LEU 240 HG 0.39 0.01 -0.18 -0.04 1.64 1.82 3khkA1 LEU 240 HD13 -0.03 -0.04 -0.18 -0.04 0.93 0.64 3khkA1 LEU 240 HD23 0.24 -0.01 -0.12 -0.04 0.89 0.96 3khkA1 GLU 241 H -0.37 0.46 -0.09 -0.55 8.60 8.05 3khkA1 GLU 241 HA -0.85 -0.02 0.25 -0.75 4.29 2.91 3khkA1 GLU 241 HB2 0.02 0.10 -0.49 -0.04 2.09 1.69 3khkA1 GLU 241 HB3 0.04 0.02 0.36 -0.04 1.99 2.36 3khkA1 GLU 241 HG2 0.42 -0.07 -0.01 -0.04 2.34 2.64 3khkA1 GLU 241 HG3 0.22 -0.04 -0.02 -0.04 2.34 2.45 3khkA1 PRO 242 HA -2.03 0.18 0.57 -0.51 4.44 2.65 3khkA1 PRO 242 HB2 -0.30 0.02 0.04 -0.04 2.28 2.00 3khkA1 PRO 242 HB3 -0.63 -0.01 -0.04 -0.04 2.02 1.29 3khkA1 PRO 242 HG2 -0.39 0.05 0.04 -0.04 2.03 1.69 3khkA1 PRO 242 HG3 -0.38 -0.06 0.01 -0.04 2.03 1.56 3khkA1 PRO 242 HD2 -1.85 0.07 0.07 -0.04 3.68 1.93 3khkA1 PRO 242 HD3 -0.70 0.11 0.01 -0.04 3.65 3.03 3khkA1 TYR 243 H -0.08 0.37 -0.13 -0.55 8.29 7.90 3khkA1 TYR 243 HA 0.10 0.07 0.39 -0.75 4.56 4.37 3khkA1 TYR 243 HB2 0.12 0.05 0.08 -0.04 3.06 3.27 3khkA1 TYR 243 HB3 0.05 -0.03 -0.10 -0.04 2.98 2.87 3khkA1 TYR 243 HD2 0.07 0.06 -0.04 -0.04 7.15 7.19 3khkA1 TYR 243 HE2 0.15 0.00 -0.08 -0.04 6.85 6.88 3khkA1 LYS 244 H 0.37 0.24 0.04 -0.55 8.42 8.52 3khkA1 LYS 244 HA 0.15 0.26 0.74 -0.75 4.32 4.72 3khkA1 LYS 244 HB2 0.11 0.00 0.09 -0.04 1.87 2.03 3khkA1 LYS 244 HB3 0.13 -0.01 -0.17 -0.04 1.79 1.69 3khkA1 LYS 244 HG2 0.27 -0.04 0.08 -0.04 1.46 1.72 3khkA1 LYS 244 HG3 0.15 -0.00 -0.13 -0.04 1.46 1.44 3khkA1 LYS 244 HD2 0.09 -0.01 -0.04 -0.04 1.69 1.69 3khkA1 LYS 244 HD3 0.11 0.01 -0.00 -0.04 1.68 1.76 3khkA1 LYS 244 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.96 3khkA1 LYS 244 HE3 0.07 -0.00 -0.03 -0.04 2.99 2.98 3khkA1 GLY 245 H 0.15 0.97 0.41 -0.55 8.43 9.41 3khkA1 GLY 245 HA2 0.11 -0.03 0.34 -0.51 4.01 3.92 3khkA1 GLY 245 HA3 0.16 0.16 0.84 -0.51 4.01 4.66 3khkA1 ARG 246 H 0.08 0.10 0.25 -0.55 8.46 8.34 3khkA1 ARG 246 HA 0.27 0.16 0.79 -0.75 4.34 4.80 3khkA1 ARG 246 HB2 -0.04 -0.09 0.25 -0.04 1.90 1.98 3khkA1 ARG 246 HB3 -0.07 0.05 0.02 -0.04 1.80 1.76 3khkA1 ARG 246 HG2 0.38 0.03 0.00 -0.04 1.67 2.04 3khkA1 ARG 246 HG3 0.13 -0.05 0.03 -0.04 1.67 1.73 3khkA1 ARG 246 HD2 -0.06 0.07 0.08 -0.04 3.22 3.26 3khkA1 ARG 246 HD3 -0.17 -0.02 -0.02 -0.04 3.22 2.97 3khkA1 VAL 247 H 0.30 0.86 0.48 -0.55 8.24 9.33 3khkA1 VAL 247 HA 0.30 0.21 1.05 -0.75 4.13 4.93 3khkA1 VAL 247 HB 0.29 -0.01 0.08 -0.04 2.12 2.44 3khkA1 VAL 247 HG13 0.30 -0.02 -0.15 -0.04 0.97 1.06 3khkA1 VAL 247 HG23 0.25 0.04 -0.19 -0.04 0.95 1.01 3khkA1 TYR 248 H 0.27 0.60 0.33 -0.55 8.29 8.94 3khkA1 TYR 248 HA 0.25 0.38 1.09 -0.75 4.56 5.53 3khkA1 TYR 248 HB2 -0.05 -0.04 -0.21 -0.04 3.06 2.72 3khkA1 TYR 248 HB3 -0.01 0.10 0.11 -0.04 2.98 3.14 3khkA1 TYR 248 HD2 -0.03 0.06 -0.24 -0.04 7.15 6.90 3khkA1 TYR 248 HE2 0.05 0.01 -0.24 -0.04 6.85 6.63 3khkA1 ASP 249 H 0.17 0.50 0.30 -0.55 8.40 8.83 3khkA1 ASP 249 HA -0.49 0.27 0.67 -0.75 4.63 4.32 3khkA1 ASP 249 HB2 -0.56 0.12 0.12 -0.04 2.71 2.35 3khkA1 ASP 249 HB3 -0.27 -0.08 0.20 -0.04 2.70 2.50 3khkA1 PRO 250 HA -0.20 0.09 0.40 -0.51 4.44 4.22 3khkA1 PRO 250 HB2 0.13 -0.04 0.01 -0.04 2.28 2.34 3khkA1 PRO 250 HB3 0.25 0.13 -0.05 -0.04 2.02 2.30 3khkA1 PRO 250 HG2 -0.17 -0.04 -0.16 -0.04 2.03 1.62 3khkA1 PRO 250 HG3 0.12 0.13 -0.11 -0.04 2.03 2.12 3khkA1 PRO 250 HD2 -0.43 0.11 0.02 -0.04 3.68 3.34 3khkA1 PRO 250 HD3 -0.61 0.26 -0.09 -0.04 3.65 3.17 3khkA1 ALA 251 H -0.36 0.11 -0.61 -0.55 8.40 6.98 3khkA1 ALA 251 HA -0.24 0.06 0.55 -0.75 4.34 3.96 3khkA1 ALA 251 HB3 -0.90 -0.00 0.01 -0.04 1.41 0.47 3khkA1 MET 252 H -0.18 0.57 0.23 -0.55 8.47 8.54 3khkA1 MET 252 HA -0.24 0.07 0.26 -0.75 4.52 3.87 3khkA1 MET 252 HB2 -0.11 -0.11 0.02 -0.04 2.15 1.91 3khkA1 MET 252 HB3 -0.10 0.11 0.10 -0.04 2.03 2.10 3khkA1 MET 252 HG2 -0.24 -0.00 -0.15 -0.04 2.63 2.20 3khkA1 MET 252 HG3 -0.27 0.22 -0.25 -0.04 2.56 2.23 3khkA1 MET 252 HE3 -1.00 0.01 -0.15 -0.04 2.10 0.93 3khkA1 GLY 253 H -0.15 -0.01 0.00 -0.55 8.43 7.72 3khkA1 GLY 253 HA2 -0.11 0.06 0.39 -0.51 4.01 3.84 3khkA1 GLY 253 HA3 -0.11 0.21 0.65 -0.51 4.01 4.26 3khkA1 SER 254 H -0.02 0.18 0.06 -0.55 8.46 8.13 3khkA1 SER 254 HA -0.02 0.22 0.53 -0.75 4.49 4.47 3khkA1 SER 254 HB2 0.07 0.05 0.01 -0.04 3.95 4.05 3khkA1 SER 254 HB3 0.05 0.06 0.02 -0.04 3.93 4.03 3khkA1 GLY 255 H -0.06 0.36 -0.52 -0.55 8.43 7.66 3khkA1 GLY 255 HA2 -0.02 0.02 0.17 -0.51 4.01 3.68 3khkA1 GLY 255 HA3 0.16 0.21 0.30 -0.51 4.01 4.17 3khkA1 GLY 256 H -0.05 0.11 -0.14 -0.55 8.43 7.80 3khkA1 GLY 256 HA2 -0.04 0.08 0.32 -0.51 4.01 3.87 3khkA1 GLY 256 HA3 -0.18 0.06 0.26 -0.51 4.01 3.65 3khkA1 PHE 257 H -0.10 0.11 -0.30 -0.55 8.34 7.49 3khkA1 PHE 257 HA -0.18 0.08 0.37 -0.75 4.62 4.14 3khkA1 PHE 257 HB2 -0.63 -0.01 -0.02 -0.04 3.15 2.46 3khkA1 PHE 257 HB3 -0.39 0.11 -0.10 -0.04 3.06 2.63 3khkA1 PHE 257 HD2 -0.25 0.04 -0.03 -0.04 7.28 7.00 3khkA1 PHE 257 HE2 -0.18 -0.02 -0.09 -0.04 7.38 7.05 3khkA1 PHE 257 HZ -0.16 -0.01 -0.23 -0.04 7.32 6.89 3khkA1 PHE 258 H -0.16 0.33 -0.27 -0.55 8.34 7.69 3khkA1 PHE 258 HA 0.09 0.10 0.42 -0.75 4.62 4.48 3khkA1 PHE 258 HB2 0.10 0.11 0.03 -0.04 3.15 3.35 3khkA1 PHE 258 HB3 0.11 0.06 -0.03 -0.04 3.06 3.17 3khkA1 PHE 258 HD2 0.09 0.02 -0.07 -0.04 7.28 7.29 3khkA1 PHE 258 HE2 -0.04 -0.02 -0.15 -0.04 7.38 7.13 3khkA1 PHE 258 HZ 0.01 -0.01 0.21 -0.04 7.32 7.48 3khkA1 VAL 259 H 0.12 0.28 -0.18 -0.55 8.24 7.92 3khkA1 VAL 259 HA 0.11 0.12 0.47 -0.75 4.13 4.08 3khkA1 VAL 259 HB 0.04 0.03 0.15 -0.04 2.12 2.30 3khkA1 VAL 259 HG13 0.08 -0.01 -0.12 -0.04 0.97 0.87 3khkA1 VAL 259 HG23 0.09 0.04 -0.08 -0.04 0.95 0.96 3khkA1 SER 260 H -0.00 0.55 0.00 -0.55 8.46 8.46 3khkA1 SER 260 HA 0.05 -0.07 0.38 -0.75 4.49 4.10 3khkA1 SER 260 HB2 -0.11 -0.02 0.04 -0.04 3.95 3.81 3khkA1 SER 260 HB3 -0.05 0.15 0.10 -0.04 3.93 4.09 3khkA1 SER 261 H 0.08 0.54 -0.32 -0.55 8.46 8.21 3khkA1 SER 261 HA 0.03 -0.01 0.32 -0.75 4.49 4.08 3khkA1 SER 261 HB2 0.19 0.03 0.16 -0.04 3.95 4.29 3khkA1 SER 261 HB3 0.11 0.05 -0.06 -0.04 3.93 3.99 3khkA1 ASP 262 H 0.14 0.51 -0.17 -0.55 8.40 8.33 3khkA1 ASP 262 HA 0.12 0.04 0.39 -0.75 4.63 4.43 3khkA1 ASP 262 HB2 0.12 0.16 0.20 -0.04 2.71 3.15 3khkA1 ASP 262 HB3 0.10 0.00 0.14 -0.04 2.70 2.90 3khkA1 LYS 263 H 0.12 0.60 -0.12 -0.55 8.42 8.45 3khkA1 LYS 263 HA 0.10 -0.01 0.43 -0.75 4.32 4.09 3khkA1 LYS 263 HB2 0.11 0.09 0.08 -0.04 1.87 2.11 3khkA1 LYS 263 HB3 0.10 -0.10 -0.02 -0.04 1.79 1.73 3khkA1 LYS 263 HG2 0.09 -0.05 -0.02 -0.04 1.46 1.44 3khkA1 LYS 263 HG3 0.09 0.15 -0.04 -0.04 1.46 1.62 3khkA1 LYS 263 HD2 0.08 -0.02 -0.27 -0.04 1.69 1.44 3khkA1 LYS 263 HD3 0.09 -0.05 -0.07 -0.04 1.68 1.61 3khkA1 LYS 263 HE2 0.12 -0.05 -0.05 -0.04 2.99 2.97 3khkA1 LYS 263 HE3 0.11 0.06 -0.08 -0.04 2.99 3.03 3khkA1 PHE 264 H 0.23 0.66 -0.19 -0.55 8.34 8.49 3khkA1 PHE 264 HA 0.09 -0.10 0.28 -0.75 4.62 4.13 3khkA1 PHE 264 HB2 -0.03 -0.08 0.02 -0.04 3.15 3.03 3khkA1 PHE 264 HB3 -0.06 0.30 0.16 -0.04 3.06 3.41 3khkA1 PHE 264 HD2 -0.19 0.03 -0.15 -0.04 7.28 6.93 3khkA1 PHE 264 HE2 -0.86 0.01 -0.22 -0.04 7.38 6.27 3khkA1 PHE 264 HZ -0.78 0.03 -0.09 -0.04 7.32 6.44 3khkA1 ILE 265 H 0.19 0.48 -0.20 -0.55 8.25 8.17 3khkA1 ILE 265 HA -0.00 0.02 0.40 -0.75 4.18 3.85 3khkA1 ILE 265 HB 0.11 0.19 0.11 -0.04 1.89 2.26 3khkA1 ILE 265 HG12 0.16 0.16 0.02 -0.04 1.49 1.78 3khkA1 ILE 265 HG13 0.08 0.01 -0.08 -0.04 1.21 1.17 3khkA1 ILE 265 HG23 0.10 -0.05 -0.19 -0.04 0.93 0.76 3khkA1 ILE 265 HD13 0.08 0.02 -0.04 -0.04 0.88 0.90 3khkA1 GLU 266 H 0.09 0.43 -0.16 -0.55 8.60 8.42 3khkA1 GLU 266 HA 0.10 -0.08 0.41 -0.75 4.29 3.97 3khkA1 GLU 266 HB2 0.07 0.17 0.26 -0.04 2.09 2.55 3khkA1 GLU 266 HB3 0.05 -0.10 0.02 -0.04 1.99 1.91 3khkA1 GLU 266 HG2 0.07 -0.10 0.04 -0.04 2.34 2.30 3khkA1 GLU 266 HG3 0.09 0.06 0.05 -0.04 2.34 2.50 3khkA1 LYS 267 H 0.05 0.57 -0.11 -0.55 8.42 8.38 3khkA1 LYS 267 HA -0.03 0.03 0.36 -0.75 4.32 3.93 3khkA1 LYS 267 HB2 0.06 0.11 0.03 -0.04 1.87 2.03 3khkA1 LYS 267 HB3 -0.04 -0.07 0.08 -0.04 1.79 1.72 3khkA1 LYS 267 HG2 0.02 -0.03 -0.05 -0.04 1.46 1.35 3khkA1 LYS 267 HG3 0.05 0.09 -0.01 -0.04 1.46 1.55 3khkA1 LYS 267 HD2 0.03 -0.05 -0.02 -0.04 1.69 1.62 3khkA1 LYS 267 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 3khkA1 LYS 267 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 3khkA1 LYS 267 HE3 -0.00 -0.06 0.00 -0.04 2.99 2.89 3khkA1 HIS 268 H 0.05 0.46 -0.28 -0.55 8.41 8.08 3khkA1 HIS 268 HA -0.12 0.07 0.79 -0.75 4.63 4.61 3khkA1 HIS 268 HB2 -0.24 0.20 0.06 -0.04 3.26 3.23 3khkA1 HIS 268 HB3 -0.01 -0.05 0.07 -0.04 3.20 3.17 3khkA1 HIS 268 HD2 -0.33 0.06 -0.05 -0.04 6.97 6.60 3khkA1 HIS 268 HE1 0.16 0.00 -0.04 -0.04 7.75 7.82 3khkA1 ALA 269 H -0.08 0.34 -0.30 -0.55 8.40 7.80 3khkA1 ALA 269 HA -1.42 0.02 0.28 -0.75 4.34 2.46 3khkA1 ALA 269 HB3 -0.10 0.04 0.14 -0.04 1.41 1.45 3khkA1 ASN 270 H -0.20 0.16 -0.09 -0.55 8.53 7.85 3khkA1 ASN 270 HA -0.26 0.06 0.40 -0.75 4.76 4.21 3khkA1 ASN 270 HB2 -0.17 0.00 0.13 -0.04 2.88 2.80 3khkA1 ASN 270 HB3 -0.18 0.03 0.03 -0.04 2.79 2.64 3khkA1 ASN 270 HD21 -0.06 -0.02 0.04 -0.04 7.03 6.96 3khkA1 ASN 270 HD22 -0.08 0.02 0.05 -0.04 7.74 7.68 3khkA1 VAL 271 H -0.25 0.11 -0.07 -0.55 8.24 7.48 3khkA1 VAL 271 HA -0.32 0.00 0.32 -0.75 4.13 3.39 3khkA1 VAL 271 HB -0.15 0.05 0.08 -0.04 2.12 2.06 3khkA1 VAL 271 HG13 -0.04 0.01 -0.11 -0.04 0.97 0.79 3khkA1 VAL 271 HG23 -0.11 -0.02 0.05 -0.04 0.95 0.83 3khkA1 LYS 272 H -0.31 0.39 -0.40 -0.55 8.42 7.55 3khkA1 LYS 272 HA -0.06 0.02 0.48 -0.75 4.32 4.01 3khkA1 LYS 272 HB2 -0.66 -0.00 0.02 -0.04 1.87 1.19 3khkA1 LYS 272 HB3 0.02 -0.07 0.03 -0.04 1.79 1.71 3khkA1 LYS 272 HG2 -0.00 0.11 0.08 -0.04 1.46 1.61 3khkA1 LYS 272 HG3 0.24 -0.08 -0.09 -0.04 1.46 1.50 3khkA1 LYS 272 HD2 -0.06 -0.01 -0.03 -0.04 1.69 1.54 3khkA1 LYS 272 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 3khkA1 LYS 272 HE2 0.15 -0.06 -0.06 -0.04 2.99 2.97 3khkA1 LYS 272 HE3 0.44 -0.00 -0.03 -0.04 2.99 3.35 3khkA1 HIS 273 H -0.49 0.53 -0.07 -0.55 8.41 7.83 3khkA1 HIS 273 HA -0.11 -0.02 0.39 -0.75 4.63 4.13 3khkA1 HIS 273 HB2 -0.03 0.10 -0.03 -0.04 3.26 3.26 3khkA1 HIS 273 HB3 -0.03 -0.14 0.20 -0.04 3.20 3.19 3khkA1 HIS 273 HD2 -0.04 -0.12 0.04 -0.04 6.97 6.81 3khkA1 HIS 273 HE1 -0.03 -0.09 0.00 -0.04 7.75 7.59 3khkA1 TYR 274 H -0.52 0.21 -0.12 -0.55 8.29 7.31 3khkA1 TYR 274 HA 0.04 0.18 0.69 -0.75 4.56 4.71 3khkA1 TYR 274 HB2 0.03 -0.09 0.06 -0.04 3.06 3.02 3khkA1 TYR 274 HB3 0.02 0.10 0.00 -0.04 2.98 3.06 3khkA1 TYR 274 HD2 0.00 -0.04 -0.47 -0.04 7.15 6.59 3khkA1 TYR 274 HE2 0.05 0.01 -0.13 -0.04 6.85 6.73 3khkA1 ASN 275 H 0.22 0.19 0.07 -0.55 8.53 8.46 3khkA1 ASN 275 HA 0.11 0.17 0.88 -0.75 4.76 5.17 3khkA1 ASN 275 HB2 0.08 0.09 0.05 -0.04 2.88 3.06 3khkA1 ASN 275 HB3 0.09 0.00 0.17 -0.04 2.79 3.02 3khkA1 ASN 275 HD21 0.05 0.02 0.02 -0.04 7.03 7.08 3khkA1 ASN 275 HD22 0.05 0.07 0.04 -0.04 7.74 7.86 3khkA1 ALA 276 H 0.14 0.23 0.12 -0.55 8.40 8.35 3khkA1 ALA 276 HA 0.34 0.11 0.15 -0.75 4.34 4.19 3khkA1 ALA 276 HB3 0.13 0.03 0.09 -0.04 1.41 1.62 3khkA1 SER 277 H 0.08 0.05 -0.14 -0.55 8.46 7.90 3khkA1 SER 277 HA 0.06 0.14 0.43 -0.75 4.49 4.36 3khkA1 SER 277 HB2 0.05 -0.01 0.10 -0.04 3.95 4.04 3khkA1 SER 277 HB3 0.05 -0.06 0.03 -0.04 3.93 3.91 3khkA1 GLU 278 H 0.07 0.18 -0.23 -0.55 8.60 8.07 3khkA1 GLU 278 HA 0.03 0.14 0.62 -0.75 4.29 4.33 3khkA1 GLU 278 HB2 0.06 0.03 0.12 -0.04 2.09 2.26 3khkA1 GLU 278 HB3 0.03 0.02 0.04 -0.04 1.99 2.04 3khkA1 GLU 278 HG2 0.04 -0.05 -0.06 -0.04 2.34 2.23 3khkA1 GLU 278 HG3 0.04 -0.03 0.02 -0.04 2.34 2.33 3khkA1 GLN 279 H 0.04 0.34 -0.09 -0.55 8.47 8.21 3khkA1 GLN 279 HA -0.10 0.07 0.52 -0.75 4.36 4.09 3khkA1 GLN 279 HB2 -0.38 -0.08 -0.05 -0.04 2.15 1.60 3khkA1 GLN 279 HB3 -0.13 0.06 0.03 -0.04 2.02 1.94 3khkA1 GLN 279 HG2 -1.32 -0.03 -0.06 -0.04 2.40 0.95 3khkA1 GLN 279 HG3 -0.23 0.12 -0.07 -0.04 2.39 2.17 3khkA1 GLN 279 HE21 -0.29 -0.01 -0.03 -0.04 6.97 6.61 3khkA1 GLN 279 HE22 -1.64 -0.04 -0.06 -0.04 7.69 5.90 3khkA1 LYS 280 H 0.03 0.41 -0.12 -0.55 8.42 8.19 3khkA1 LYS 280 HA 0.04 0.08 0.48 -0.75 4.32 4.17 3khkA1 LYS 280 HB2 0.05 0.12 0.06 -0.04 1.87 2.06 3khkA1 LYS 280 HB3 0.05 -0.00 0.11 -0.04 1.79 1.91 3khkA1 LYS 280 HG2 0.08 -0.02 0.08 -0.04 1.46 1.56 3khkA1 LYS 280 HG3 0.07 0.07 0.09 -0.04 1.46 1.65 3khkA1 LYS 280 HD2 0.06 0.02 0.04 -0.04 1.69 1.77 3khkA1 LYS 280 HD3 0.07 0.03 0.03 -0.04 1.68 1.76 3khkA1 LYS 280 HE2 0.08 0.07 0.01 -0.04 2.99 3.12 3khkA1 LYS 280 HE3 0.09 -0.07 -0.13 -0.04 2.99 2.83 3khkA1 LYS 281 H 0.02 0.22 -0.62 -0.55 8.42 7.49 3khkA1 LYS 281 HA 0.02 0.10 0.60 -0.75 4.32 4.29 3khkA1 LYS 281 HB2 0.02 0.30 0.15 -0.04 1.87 2.30 3khkA1 LYS 281 HB3 0.02 -0.08 0.07 -0.04 1.79 1.76 3khkA1 LYS 281 HG2 0.02 -0.03 0.08 -0.04 1.46 1.48 3khkA1 LYS 281 HG3 0.02 0.05 0.05 -0.04 1.46 1.55 3khkA1 LYS 281 HD2 0.02 -0.03 0.09 -0.04 1.69 1.73 3khkA1 LYS 281 HD3 0.02 -0.04 0.05 -0.04 1.68 1.66 3khkA1 LYS 281 HE2 0.02 -0.02 0.03 -0.04 2.99 2.97 3khkA1 LYS 281 HE3 0.02 0.05 0.02 -0.04 2.99 3.05 3khkA1 GLN 282 H 0.02 0.50 -0.31 -0.55 8.47 8.14 3khkA1 GLN 282 HA 0.04 0.04 0.63 -0.75 4.36 4.31 3khkA1 GLN 282 HB2 0.02 0.37 0.25 -0.04 2.15 2.74 3khkA1 GLN 282 HB3 0.05 -0.17 0.25 -0.04 2.02 2.12 3khkA1 GLN 282 HG2 -0.00 0.06 0.06 -0.04 2.40 2.48 3khkA1 GLN 282 HG3 -0.01 -0.06 0.06 -0.04 2.39 2.35 3khkA1 GLN 282 HE21 0.02 -0.05 -0.06 -0.04 6.97 6.84 3khkA1 GLN 282 HE22 0.02 0.03 -0.17 -0.04 7.69 7.52 3khkA1 ILE 283 H 0.05 0.34 -0.49 -0.55 8.25 7.60 3khkA1 ILE 283 HA 0.12 0.29 0.95 -0.75 4.18 4.79 3khkA1 ILE 283 HB 0.13 -0.02 -0.03 -0.04 1.89 1.93 3khkA1 ILE 283 HG12 0.07 0.12 0.12 -0.04 1.49 1.76 3khkA1 ILE 283 HG13 0.08 -0.06 -0.14 -0.04 1.21 1.05 3khkA1 ILE 283 HG23 0.10 0.00 -0.36 -0.04 0.93 0.63 3khkA1 ILE 283 HD13 0.10 -0.02 -0.10 -0.04 0.88 0.82 3khkA1 SER 284 H 0.13 0.32 0.14 -0.55 8.46 8.51 3khkA1 SER 284 HA -0.03 0.22 0.76 -0.75 4.49 4.69 3khkA1 SER 284 HB2 -0.16 -0.02 -0.04 -0.04 3.95 3.68 3khkA1 SER 284 HB3 -0.01 0.08 0.01 -0.04 3.93 3.97 3khkA1 VAL 285 H -0.18 0.22 0.10 -0.55 8.24 7.83 3khkA1 VAL 285 HA 0.02 0.21 0.77 -0.75 4.13 4.38 3khkA1 VAL 285 HB -0.18 0.30 0.25 -0.04 2.12 2.46 3khkA1 VAL 285 HG13 -0.76 -0.05 -0.14 -0.04 0.97 -0.03 3khkA1 VAL 285 HG23 0.04 -0.01 -0.11 -0.04 0.95 0.84 3khkA1 TYR 286 H 0.29 0.95 0.53 -0.55 8.29 9.51 3khkA1 TYR 286 HA 0.01 0.38 1.10 -0.75 4.56 5.29 3khkA1 TYR 286 HB2 0.03 -0.02 0.07 -0.04 3.06 3.10 3khkA1 TYR 286 HB3 -0.60 -0.05 0.05 -0.04 2.98 2.34 3khkA1 TYR 286 HD2 -0.06 0.09 -0.05 -0.04 7.15 7.08 3khkA1 TYR 286 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.73 3khkA1 GLY 287 H 0.40 0.46 0.41 -0.55 8.43 9.15 3khkA1 GLY 287 HA2 0.22 0.18 0.70 -0.51 4.01 4.60 3khkA1 GLY 287 HA3 0.16 -0.04 0.38 -0.51 4.01 4.00 3khkA1 GLN 288 H 0.01 0.45 0.34 -0.55 8.47 8.73 3khkA1 GLN 288 HA 0.24 0.21 0.48 -0.75 4.36 4.53 3khkA1 GLN 288 HB2 0.37 0.08 -0.03 -0.04 2.15 2.53 3khkA1 GLN 288 HB3 0.18 -0.01 0.01 -0.04 2.02 2.15 3khkA1 GLN 288 HG2 0.13 -0.11 -0.15 -0.04 2.40 2.23 3khkA1 GLN 288 HG3 0.20 -0.06 0.07 -0.04 2.39 2.55 3khkA1 GLN 288 HE21 0.09 0.46 -0.40 -0.04 6.97 7.08 3khkA1 GLN 288 HE22 0.10 0.77 -0.40 -0.04 7.69 8.12 3khkA1 GLU 289 H 0.25 0.39 0.13 -0.55 8.60 8.82 3khkA1 GLU 289 HA 0.02 -0.00 0.59 -0.75 4.29 4.14 3khkA1 GLU 289 HB2 -0.09 -0.10 0.05 -0.04 2.09 1.91 3khkA1 GLU 289 HB3 0.05 0.12 0.00 -0.04 1.99 2.12 3khkA1 GLU 289 HG2 -0.01 0.14 -0.11 -0.04 2.34 2.33 3khkA1 GLU 289 HG3 0.11 0.06 -0.26 -0.04 2.34 2.21 3khkA1 SER 290 H 0.07 0.12 0.10 -0.55 8.46 8.20 3khkA1 SER 290 HA 0.08 0.04 0.36 -0.75 4.49 4.22 3khkA1 SER 290 HB2 0.08 0.03 -0.07 -0.04 3.95 3.94 3khkA1 SER 290 HB3 0.10 0.01 -0.21 -0.04 3.93 3.79 3khkA1 ASN 291 H 0.05 0.02 -0.11 -0.55 8.53 7.94 3khkA1 ASN 291 HA 0.06 0.24 0.75 -0.75 4.76 5.05 3khkA1 ASN 291 HB2 0.01 0.04 0.08 -0.04 2.88 2.97 3khkA1 ASN 291 HB3 0.03 -0.03 0.13 -0.04 2.79 2.88 3khkA1 ASN 291 HD21 0.15 0.04 0.01 -0.04 7.03 7.18 3khkA1 ASN 291 HD22 0.08 0.04 0.02 -0.04 7.74 7.84 3khkA1 PRO 292 HA 0.02 0.11 0.35 -0.51 4.44 4.40 3khkA1 PRO 292 HB2 0.00 0.04 0.00 -0.04 2.28 2.29 3khkA1 PRO 292 HB3 -0.04 0.10 0.11 -0.04 2.02 2.15 3khkA1 PRO 292 HG2 0.04 -0.03 0.13 -0.04 2.03 2.13 3khkA1 PRO 292 HG3 0.01 0.10 0.11 -0.04 2.03 2.22 3khkA1 PRO 292 HD2 0.05 0.03 0.33 -0.04 3.68 4.04 3khkA1 PRO 292 HD3 0.02 0.39 0.27 -0.04 3.65 4.30 3khkA1 THR 293 H 0.07 0.11 -0.08 -0.55 8.28 7.84 3khkA1 THR 293 HA 0.02 0.19 0.61 -0.75 4.39 4.46 3khkA1 THR 293 HB 0.10 0.02 -0.03 -0.04 4.32 4.37 3khkA1 THR 293 HG23 -0.41 0.02 0.05 -0.04 1.22 0.84 3khkA1 THR 294 H 0.11 0.03 -0.24 -0.55 8.28 7.64 3khkA1 THR 294 HA 0.10 0.09 0.48 -0.75 4.39 4.29 3khkA1 THR 294 HB 0.06 0.03 0.03 -0.04 4.32 4.40 3khkA1 THR 294 HG23 -0.00 0.08 -0.11 -0.04 1.22 1.15 3khkA1 TRP 295 H 0.27 0.56 -0.16 -0.55 7.97 8.09 3khkA1 TRP 295 HA -0.06 0.03 0.42 -0.75 4.62 4.27 3khkA1 TRP 295 HB2 -0.01 0.07 0.03 -0.04 3.23 3.28 3khkA1 TRP 295 HB3 0.00 0.15 0.07 -0.04 3.23 3.41 3khkA1 TRP 295 HD1 0.02 0.01 0.07 -0.04 7.22 7.28 3khkA1 TRP 295 HE1 0.17 0.42 -0.13 -0.04 10.20 10.62 3khkA1 TRP 295 HE3 0.02 0.04 -0.50 -0.04 7.59 7.11 3khkA1 TRP 295 HZ2 0.23 0.20 -0.21 -0.04 7.44 7.62 3khkA1 TRP 295 HZ3 0.05 -0.01 -0.12 -0.04 7.13 7.00 3khkA1 TRP 295 HH2 0.16 0.09 -0.07 -0.04 7.19 7.32 3khkA1 LYS 296 H 0.31 0.28 -0.24 -0.55 8.42 8.22 3khkA1 LYS 296 HA 0.21 0.04 0.56 -0.75 4.32 4.38 3khkA1 LYS 296 HB2 0.04 -0.01 0.15 -0.04 1.87 2.01 3khkA1 LYS 296 HB3 0.00 0.33 0.16 -0.04 1.79 2.25 3khkA1 LYS 296 HG2 0.24 -0.02 -0.07 -0.04 1.46 1.56 3khkA1 LYS 296 HG3 0.26 0.10 0.10 -0.04 1.46 1.88 3khkA1 LYS 296 HD2 -0.02 -0.11 -0.02 -0.04 1.69 1.50 3khkA1 LYS 296 HD3 -0.01 0.19 -0.16 -0.04 1.68 1.67 3khkA1 LYS 296 HE2 -0.02 0.00 -0.05 -0.04 2.99 2.88 3khkA1 LYS 296 HE3 0.02 0.01 -0.23 -0.04 2.99 2.74 3khkA1 LEU 297 H 0.06 0.57 -0.07 -0.55 8.37 8.38 3khkA1 LEU 297 HA 0.06 -0.01 0.50 -0.75 4.35 4.15 3khkA1 LEU 297 HB2 0.07 0.05 0.21 -0.04 1.64 1.92 3khkA1 LEU 297 HB3 0.08 -0.04 -0.01 -0.04 1.64 1.62 3khkA1 LEU 297 HG 0.13 0.06 0.02 -0.04 1.64 1.81 3khkA1 LEU 297 HD13 0.12 -0.03 -0.04 -0.04 0.93 0.94 3khkA1 LEU 297 HD23 0.08 -0.02 -0.01 -0.04 0.89 0.91 3khkA1 ALA 298 H -0.06 0.64 -0.20 -0.55 8.40 8.23 3khkA1 ALA 298 HA -0.02 0.19 0.44 -0.75 4.34 4.20 3khkA1 ALA 298 HB3 -0.31 0.04 -0.02 -0.04 1.41 1.09 3khkA1 ALA 299 H -0.31 0.61 -0.04 -0.55 8.40 8.11 3khkA1 ALA 299 HA -0.84 0.01 0.33 -0.75 4.34 3.09 3khkA1 ALA 299 HB3 -0.49 0.02 0.08 -0.04 1.41 0.98 3khkA1 MET 300 H -0.21 0.71 -0.15 -0.55 8.47 8.27 3khkA1 MET 300 HA -0.34 -0.01 0.37 -0.75 4.52 3.79 3khkA1 MET 300 HB2 -0.10 0.15 0.17 -0.04 2.15 2.32 3khkA1 MET 300 HB3 -0.22 -0.09 -0.01 -0.04 2.03 1.66 3khkA1 MET 300 HG2 -1.41 -0.08 0.00 -0.04 2.63 1.10 3khkA1 MET 300 HG3 -0.57 0.03 -0.01 -0.04 2.56 1.98 3khkA1 MET 300 HE3 -0.01 -0.02 -0.09 -0.04 2.10 1.94 3khkA1 ASN 301 H -0.07 0.49 -0.28 -0.55 8.53 8.13 3khkA1 ASN 301 HA -0.38 -0.08 0.39 -0.75 4.76 3.94 3khkA1 ASN 301 HB2 0.22 0.11 0.17 -0.04 2.88 3.33 3khkA1 ASN 301 HB3 0.04 0.18 0.16 -0.04 2.79 3.13 3khkA1 ASN 301 HD21 0.12 -0.08 -0.03 -0.04 7.03 7.00 3khkA1 ASN 301 HD22 -0.07 -0.02 0.11 -0.04 7.74 7.72 3khkA1 MET 302 H -0.20 0.57 -0.10 -0.55 8.47 8.19 3khkA1 MET 302 HA -0.04 -0.05 0.23 -0.75 4.52 3.91 3khkA1 MET 302 HB2 -0.66 0.07 0.05 -0.04 2.15 1.57 3khkA1 MET 302 HB3 -0.08 0.20 -0.06 -0.04 2.03 2.04 3khkA1 MET 302 HG2 -0.10 0.15 -0.08 -0.04 2.63 2.57 3khkA1 MET 302 HG3 -0.43 -0.05 -0.16 -0.04 2.56 1.88 3khkA1 MET 302 HE3 0.13 0.03 -0.16 -0.04 2.10 2.06 3khkA1 VAL 303 H -0.11 0.45 -0.27 -0.55 8.24 7.75 3khkA1 VAL 303 HA 0.20 0.08 0.45 -0.75 4.13 4.10 3khkA1 VAL 303 HB 0.22 0.14 0.17 -0.04 2.12 2.62 3khkA1 VAL 303 HG13 0.32 -0.02 -0.13 -0.04 0.97 1.11 3khkA1 VAL 303 HG23 0.11 0.05 -0.01 -0.04 0.95 1.05 3khkA1 ILE 304 H -0.22 0.45 0.03 -0.55 8.25 7.96 3khkA1 ILE 304 HA -1.45 -0.01 0.42 -0.75 4.18 2.38 3khkA1 ILE 304 HB -0.44 0.14 0.15 -0.04 1.89 1.70 3khkA1 ILE 304 HG12 -0.65 -0.08 0.01 -0.04 1.49 0.73 3khkA1 ILE 304 HG13 -0.47 0.03 0.08 -0.04 1.21 0.81 3khkA1 ILE 304 HG23 -0.28 -0.03 -0.21 -0.04 0.93 0.38 3khkA1 ILE 304 HD13 -0.62 -0.01 -0.10 -0.04 0.88 0.11 3khkA1 ARG 305 H -0.13 0.48 -0.37 -0.55 8.46 7.88 3khkA1 ARG 305 HA -0.02 -0.00 0.54 -0.75 4.34 4.11 3khkA1 ARG 305 HB2 0.01 0.09 0.03 -0.04 1.90 1.99 3khkA1 ARG 305 HB3 0.04 -0.03 0.06 -0.04 1.80 1.84 3khkA1 ARG 305 HG2 -0.01 0.02 -0.04 -0.04 1.67 1.59 3khkA1 ARG 305 HG3 0.05 -0.09 -0.05 -0.04 1.67 1.54 3khkA1 ARG 305 HD2 0.07 0.01 -0.00 -0.04 3.22 3.25 3khkA1 ARG 305 HD3 0.04 0.07 -0.00 -0.04 3.22 3.29 3khkA1 GLY 306 H -0.01 0.57 -0.47 -0.55 8.43 7.98 3khkA1 GLY 306 HA2 0.11 0.04 0.34 -0.51 4.01 3.99 3khkA1 GLY 306 HA3 0.08 -0.04 0.41 -0.51 4.01 3.95 3khkA1 ILE 307 H 0.07 0.68 -0.04 -0.55 8.25 8.40 3khkA1 ILE 307 HA 0.05 0.12 0.72 -0.75 4.18 4.33 3khkA1 ILE 307 HB 0.05 -0.08 0.02 -0.04 1.89 1.84 3khkA1 ILE 307 HG12 0.07 0.02 -0.06 -0.04 1.49 1.49 3khkA1 ILE 307 HG13 0.06 0.16 -0.31 -0.04 1.21 1.07 3khkA1 ILE 307 HG23 0.04 0.02 -0.17 -0.04 0.93 0.78 3khkA1 ILE 307 HD13 0.10 -0.04 -0.09 -0.04 0.88 0.81 3khkA1 ASP 308 H 0.02 0.17 0.16 -0.55 8.40 8.20 3khkA1 ASP 308 HA -0.02 0.06 0.49 -0.75 4.63 4.40 3khkA1 ASP 308 HB2 -0.07 -0.01 0.08 -0.04 2.71 2.67 3khkA1 ASP 308 HB3 -0.11 -0.03 0.07 -0.04 2.70 2.59 3khkA1 PHE 309 H -0.55 0.21 0.18 -0.55 8.34 7.63 3khkA1 PHE 309 HA -0.42 0.18 0.97 -0.75 4.62 4.60 3khkA1 PHE 309 HB2 -1.45 -0.05 -0.18 -0.04 3.15 1.43 3khkA1 PHE 309 HB3 -0.54 0.09 -0.39 -0.04 3.06 2.18 3khkA1 PHE 309 HD2 -0.83 0.09 -0.19 -0.04 7.28 6.31 3khkA1 PHE 309 HE2 -0.21 0.00 -0.04 -0.04 7.38 7.09 3khkA1 PHE 309 HZ -0.14 0.07 0.02 -0.04 7.32 7.23 3khkA1 ASN 310 H -0.31 0.90 0.32 -0.55 8.53 8.89 3khkA1 ASN 310 HA -0.17 0.14 0.82 -0.75 4.76 4.80 3khkA1 ASN 310 HB2 -0.23 0.03 0.08 -0.04 2.88 2.72 3khkA1 ASN 310 HB3 -0.28 0.06 0.26 -0.04 2.79 2.79 3khkA1 ASN 310 HD21 0.15 -0.01 0.02 -0.04 7.03 7.15 3khkA1 ASN 310 HD22 0.04 0.03 0.01 -0.04 7.74 7.78 3khkA1 PHE 311 H 0.24 0.27 -0.01 -0.55 8.34 8.28 3khkA1 PHE 311 HA 0.27 0.22 0.81 -0.75 4.62 5.17 3khkA1 PHE 311 HB2 -0.01 0.09 -0.05 -0.04 3.15 3.14 3khkA1 PHE 311 HB3 -0.07 -0.08 0.05 -0.04 3.06 2.91 3khkA1 PHE 311 HD2 -0.58 0.12 -0.21 -0.04 7.28 6.57 3khkA1 PHE 311 HE2 -0.70 0.02 -0.40 -0.04 7.38 6.26 3khkA1 PHE 311 HZ -0.29 0.02 -0.21 -0.04 7.32 6.81 3khkA1 GLY 312 H 0.33 -0.00 -0.07 -0.55 8.43 8.15 3khkA1 GLY 312 HA2 0.03 0.07 0.34 -0.51 4.01 3.94 3khkA1 GLY 312 HA3 0.12 0.08 0.31 -0.51 4.01 4.02 3khkA1 LYS 313 H 0.04 0.16 0.18 -0.55 8.42 8.24 3khkA1 LYS 313 HA 0.05 0.04 0.28 -0.75 4.32 3.94 3khkA1 LYS 313 HB2 0.00 -0.01 0.14 -0.04 1.87 1.96 3khkA1 LYS 313 HB3 -0.00 0.02 0.12 -0.04 1.79 1.88 3khkA1 LYS 313 HG2 -0.05 0.02 -0.22 -0.04 1.46 1.16 3khkA1 LYS 313 HG3 -0.02 -0.01 0.06 -0.04 1.46 1.44 3khkA1 LYS 313 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.64 3khkA1 LYS 313 HD3 -0.03 0.01 -0.05 -0.04 1.68 1.57 3khkA1 LYS 313 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.87 3khkA1 LYS 313 HE3 -0.03 -0.00 -0.00 -0.04 2.99 2.92 3khkA1 LYS 314 H 0.08 0.21 -0.41 -0.55 8.42 7.73 3khkA1 LYS 314 HA -0.65 0.06 0.58 -0.75 4.32 3.56 3khkA1 LYS 314 HB2 -0.27 -0.01 -0.00 -0.04 1.87 1.55 3khkA1 LYS 314 HB3 -0.19 0.17 -0.32 -0.04 1.79 1.41 3khkA1 LYS 314 HG2 -0.06 -0.17 -0.24 -0.04 1.46 0.95 3khkA1 LYS 314 HG3 -0.08 0.09 -0.35 -0.04 1.46 1.08 3khkA1 LYS 314 HD2 -0.10 0.01 -0.07 -0.04 1.69 1.49 3khkA1 LYS 314 HD3 -0.07 -0.02 -0.11 -0.04 1.68 1.45 3khkA1 LYS 314 HE2 -0.03 -0.03 -0.08 -0.04 2.99 2.81 3khkA1 LYS 314 HE3 -0.04 0.03 -0.06 -0.04 2.99 2.88 3khkA1 ASN 315 H -0.94 0.08 0.11 -0.55 8.53 7.23 3khkA1 ASN 315 HA 0.05 0.13 0.61 -0.75 4.76 4.80 3khkA1 ASN 315 HB2 0.04 0.03 -0.13 -0.04 2.88 2.78 3khkA1 ASN 315 HB3 -0.36 -0.03 0.06 -0.04 2.79 2.42 3khkA1 ASN 315 HD21 -0.05 -0.07 -0.03 -0.04 7.03 6.84 3khkA1 ASN 315 HD22 -0.01 0.26 -0.20 -0.04 7.74 7.75 3khkA1 ALA 316 H 0.09 0.19 -0.02 -0.55 8.40 8.13 3khkA1 ALA 316 HA 0.02 0.01 0.52 -0.75 4.34 4.13 3khkA1 ALA 316 HB3 0.02 0.08 -0.16 -0.04 1.41 1.31 3khkA1 ASP 317 H 0.05 0.16 0.11 -0.55 8.40 8.17 3khkA1 ASP 317 HA 0.09 -0.03 0.48 -0.75 4.63 4.42 3khkA1 ASP 317 HB2 0.11 0.08 0.13 -0.04 2.71 2.98 3khkA1 ASP 317 HB3 0.08 0.03 0.10 -0.04 2.70 2.87 3khkA1 SER 318 H -0.04 0.09 0.17 -0.55 8.46 8.14 3khkA1 SER 318 HA 0.03 0.19 0.30 -0.75 4.49 4.25 3khkA1 SER 318 HB2 -0.38 -0.10 0.14 -0.04 3.95 3.56 3khkA1 SER 318 HB3 -0.47 0.06 -0.04 -0.04 3.93 3.44 3khkA1 PHE 319 H -0.42 0.00 -0.06 -0.55 8.34 7.30 3khkA1 PHE 319 HA 0.05 0.17 0.43 -0.75 4.62 4.52 3khkA1 PHE 319 HB2 0.16 -0.03 0.00 -0.04 3.15 3.24 3khkA1 PHE 319 HB3 0.29 0.06 -0.06 -0.04 3.06 3.32 3khkA1 PHE 319 HD2 0.07 0.06 -0.05 -0.04 7.28 7.32 3khkA1 PHE 319 HE2 -0.70 0.05 -0.19 -0.04 7.38 6.50 3khkA1 PHE 319 HZ -2.49 -0.05 -0.09 -0.04 7.32 4.65 3khkA1 LEU 320 H 0.15 -0.06 -0.39 -0.55 8.37 7.52 3khkA1 LEU 320 HA 0.06 0.17 0.43 -0.75 4.35 4.26 3khkA1 LEU 320 HB2 0.07 -0.11 -0.00 -0.04 1.64 1.55 3khkA1 LEU 320 HB3 -0.01 0.05 -0.08 -0.04 1.64 1.56 3khkA1 LEU 320 HG 0.13 -0.03 -0.11 -0.04 1.64 1.59 3khkA1 LEU 320 HD13 -0.21 -0.00 -0.04 -0.04 0.93 0.64 3khkA1 LEU 320 HD23 -0.11 0.02 -0.07 -0.04 0.89 0.69 3khkA1 ASP 321 H 0.06 0.26 -0.39 -0.55 8.40 7.79 3khkA1 ASP 321 HA 0.04 0.15 0.56 -0.75 4.63 4.62 3khkA1 ASP 321 HB2 0.04 -0.01 0.04 -0.04 2.71 2.74 3khkA1 ASP 321 HB3 0.02 0.01 -0.00 -0.04 2.70 2.69 3khkA1 ASP 322 H 0.10 0.18 -0.13 -0.55 8.40 7.99 3khkA1 ASP 322 HA 0.18 -0.01 0.52 -0.75 4.63 4.55 3khkA1 ASP 322 HB2 0.24 0.17 0.09 -0.04 2.71 3.17 3khkA1 ASP 322 HB3 0.19 -0.02 0.07 -0.04 2.70 2.91 3khkA1 GLN 323 H 0.15 0.14 0.19 -0.55 8.47 8.41 3khkA1 GLN 323 HA -0.02 0.08 0.31 -0.75 4.36 3.98 3khkA1 GLN 323 HB2 0.07 0.01 0.05 -0.04 2.15 2.23 3khkA1 GLN 323 HB3 -0.22 -0.12 0.07 -0.04 2.02 1.71 3khkA1 GLN 323 HG2 0.09 0.14 0.04 -0.04 2.40 2.63 3khkA1 GLN 323 HG3 0.13 0.10 0.06 -0.04 2.39 2.64 3khkA1 GLN 323 HE21 0.01 -0.06 -0.10 -0.04 6.97 6.78 3khkA1 GLN 323 HE22 0.04 0.25 -0.28 -0.04 7.69 7.66 3khkA1 HIS 324 H 0.15 0.05 -0.46 -0.55 8.41 7.61 3khkA1 HIS 324 HA 0.04 0.19 0.81 -0.75 4.63 4.92 3khkA1 HIS 324 HB2 -0.28 0.03 0.05 -0.04 3.26 3.02 3khkA1 HIS 324 HB3 -0.22 -0.02 0.09 -0.04 3.20 3.01 3khkA1 HIS 324 HD2 0.29 -0.05 -0.22 -0.04 6.97 6.94 3khkA1 HIS 324 HE1 0.25 -0.07 -0.10 -0.04 7.75 7.78 3khkA1 PRO 325 HA 0.25 0.07 0.12 -0.51 4.44 4.37 3khkA1 PRO 325 HB2 0.07 0.03 -0.04 -0.04 2.28 2.30 3khkA1 PRO 325 HB3 0.09 0.07 0.05 -0.04 2.02 2.19 3khkA1 PRO 325 HG2 0.05 -0.01 -0.03 -0.04 2.03 1.99 3khkA1 PRO 325 HG3 0.04 0.04 -0.01 -0.04 2.03 2.06 3khkA1 PRO 325 HD2 0.04 0.11 -0.04 -0.04 3.68 3.74 3khkA1 PRO 325 HD3 0.04 0.26 -0.34 -0.04 3.65 3.57 3khkA1 ASP 326 H 0.06 0.00 -0.41 -0.55 8.40 7.50 3khkA1 ASP 326 HA -0.03 0.32 0.89 -0.75 4.63 5.06 3khkA1 ASP 326 HB2 0.01 -0.04 -0.10 -0.04 2.71 2.53 3khkA1 ASP 326 HB3 -0.00 -0.04 -0.03 -0.04 2.70 2.59 3khkA1 LEU 327 H -0.02 0.38 -0.18 -0.55 8.37 8.00 3khkA1 LEU 327 HA -0.22 -0.01 0.49 -0.75 4.35 3.86 3khkA1 LEU 327 HB2 -0.37 -0.10 0.04 -0.04 1.64 1.17 3khkA1 LEU 327 HB3 -0.63 0.09 0.08 -0.04 1.64 1.15 3khkA1 LEU 327 HG -0.53 0.06 -0.36 -0.04 1.64 0.76 3khkA1 LEU 327 HD13 -1.02 -0.02 -0.10 -0.04 0.93 -0.25 3khkA1 LEU 327 HD23 -1.07 -0.01 -0.13 -0.04 0.89 -0.37 3khkA1 ARG 328 H -0.19 0.13 0.07 -0.55 8.46 7.93 3khkA1 ARG 328 HA -0.13 0.23 0.40 -0.75 4.34 4.09 3khkA1 ARG 328 HB2 -0.11 -0.07 0.15 -0.04 1.90 1.83 3khkA1 ARG 328 HB3 -0.11 -0.06 -0.02 -0.04 1.80 1.57 3khkA1 ARG 328 HG2 -0.16 0.14 -0.13 -0.04 1.67 1.47 3khkA1 ARG 328 HG3 -0.16 0.08 -0.30 -0.04 1.67 1.25 3khkA1 ARG 328 HD2 -0.09 -0.06 -0.01 -0.04 3.22 3.01 3khkA1 ARG 328 HD3 -0.12 0.01 -0.04 -0.04 3.22 3.03 3khkA1 ALA 329 H -0.15 0.69 0.00 -0.55 8.40 8.40 3khkA1 ALA 329 HA -0.15 0.02 0.51 -0.75 4.34 3.96 3khkA1 ALA 329 HB3 -0.09 0.05 -0.08 -0.04 1.41 1.24 3khkA1 ASP 330 H -0.06 0.28 0.34 -0.55 8.40 8.41 3khkA1 ASP 330 HA -0.27 0.02 0.59 -0.75 4.63 4.22 3khkA1 ASP 330 HB2 -0.19 0.07 0.20 -0.04 2.71 2.76 3khkA1 ASP 330 HB3 -0.65 0.08 0.11 -0.04 2.70 2.20 3khkA1 PHE 331 H 0.08 0.39 0.23 -0.55 8.34 8.49 3khkA1 PHE 331 HA 0.00 0.39 0.95 -0.75 4.62 5.20 3khkA1 PHE 331 HB2 0.04 -0.11 0.09 -0.04 3.15 3.13 3khkA1 PHE 331 HB3 -0.01 -0.00 0.00 -0.04 3.06 3.01 3khkA1 PHE 331 HD2 0.06 0.00 -0.12 -0.04 7.28 7.18 3khkA1 PHE 331 HE2 0.09 0.32 0.05 -0.04 7.38 7.79 3khkA1 PHE 331 HZ 0.10 -0.06 0.12 -0.04 7.32 7.44 3khkA1 VAL 332 H 0.03 0.57 0.27 -0.55 8.24 8.57 3khkA1 VAL 332 HA 0.05 0.29 1.01 -0.75 4.13 4.73 3khkA1 VAL 332 HB -0.01 -0.06 0.04 -0.04 2.12 2.04 3khkA1 VAL 332 HG13 0.06 -0.04 -0.14 -0.04 0.97 0.81 3khkA1 VAL 332 HG23 0.11 0.05 -0.26 -0.04 0.95 0.81 3khkA1 MET 333 H -0.23 0.64 0.31 -0.55 8.47 8.65 3khkA1 MET 333 HA -0.34 0.37 1.09 -0.75 4.52 4.88 3khkA1 MET 333 HB2 -0.71 -0.10 -0.05 -0.04 2.15 1.25 3khkA1 MET 333 HB3 -0.21 0.08 -0.16 -0.04 2.03 1.70 3khkA1 MET 333 HG2 -0.14 0.06 -0.15 -0.04 2.63 2.37 3khkA1 MET 333 HG3 -0.49 -0.07 0.01 -0.04 2.56 1.96 3khkA1 MET 333 HE3 -0.01 0.01 -0.16 -0.04 2.10 1.89 3khkA1 THR 334 H -0.46 0.51 0.37 -0.55 8.28 8.15 3khkA1 THR 334 HA -0.85 0.06 0.50 -0.75 4.39 3.35 3khkA1 THR 334 HB -0.41 0.06 -0.34 -0.04 4.32 3.59 3khkA1 THR 334 HG23 -0.39 -0.01 -0.21 -0.04 1.22 0.58 3khkA1 ASN 335 H -0.27 0.26 0.03 -0.55 8.53 7.99 3khkA1 ASN 335 HA -0.08 0.21 0.76 -0.75 4.76 4.89 3khkA1 ASN 335 HB2 0.14 0.00 0.04 -0.04 2.88 3.02 3khkA1 ASN 335 HB3 -0.02 0.00 0.22 -0.04 2.79 2.95 3khkA1 ASN 335 HD21 -0.26 0.07 0.02 -0.04 7.03 6.82 3khkA1 ASN 335 HD22 -0.19 -0.01 0.03 -0.04 7.74 7.52 3khkA1 PRO 336 HA -0.56 0.15 0.41 -0.51 4.44 3.93 3khkA1 PRO 336 HB2 -1.40 0.08 0.00 -0.04 2.28 0.92 3khkA1 PRO 336 HB3 -1.49 0.02 -0.02 -0.04 2.02 0.49 3khkA1 PRO 336 HG2 -0.24 -0.02 -0.16 -0.04 2.03 1.57 3khkA1 PRO 336 HG3 -0.52 0.05 -0.06 -0.04 2.03 1.47 3khkA1 PRO 336 HD2 -0.01 0.25 0.14 -0.04 3.68 4.02 3khkA1 PRO 336 HD3 -0.27 0.17 -0.14 -0.04 3.65 3.36 3khkA1 PRO 337 HA -0.17 -0.04 0.68 -0.51 4.44 4.40 3khkA1 PRO 337 HB2 0.12 0.01 0.07 -0.04 2.28 2.43 3khkA1 PRO 337 HB3 -0.00 0.09 0.11 -0.04 2.02 2.18 3khkA1 PRO 337 HG2 0.03 0.04 0.09 -0.04 2.03 2.15 3khkA1 PRO 337 HG3 -0.14 -0.01 0.07 -0.04 2.03 1.91 3khkA1 PRO 337 HD2 -0.19 0.10 0.19 -0.04 3.68 3.73 3khkA1 PRO 337 HD3 -0.33 0.12 0.14 -0.04 3.65 3.55 3khkA1 PHE 338 H -0.11 0.08 0.19 -0.55 8.34 7.95 3khkA1 PHE 338 HA -0.02 0.04 0.47 -0.75 4.62 4.36 3khkA1 PHE 338 HB2 0.00 0.01 0.06 -0.04 3.15 3.18 3khkA1 PHE 338 HB3 -0.00 -0.06 0.05 -0.04 3.06 3.00 3khkA1 PHE 338 HD2 -0.05 0.00 -0.04 -0.04 7.28 7.15 3khkA1 PHE 338 HE2 -0.07 0.28 -0.14 -0.04 7.38 7.41 3khkA1 PHE 338 HZ -0.05 0.01 -0.25 -0.04 7.32 6.99 3khkA1 ASN 339 H 0.10 0.05 0.14 -0.55 8.53 8.28 3khkA1 ASN 339 HA 0.08 -0.09 0.38 -0.75 4.76 4.37 3khkA1 ASN 339 HB2 0.11 0.10 0.07 -0.04 2.88 3.12 3khkA1 ASN 339 HB3 0.08 0.07 0.11 -0.04 2.79 3.01 3khkA1 ASN 339 HD21 0.05 -0.03 0.00 -0.04 7.03 7.02 3khkA1 ASN 339 HD22 0.09 0.07 -0.03 -0.04 7.74 7.83 3khkA1 MET 340 H 0.12 -0.13 -0.05 -0.55 8.47 7.85 3khkA1 MET 340 HA 0.17 0.20 0.63 -0.75 4.52 4.77 3khkA1 MET 340 HB2 0.23 0.02 0.05 -0.04 2.15 2.40 3khkA1 MET 340 HB3 0.14 -0.09 0.01 -0.04 2.03 2.05 3khkA1 MET 340 HG2 0.25 0.14 0.00 -0.04 2.63 2.98 3khkA1 MET 340 HG3 0.22 0.03 -0.02 -0.04 2.56 2.75 3khkA1 MET 340 HE3 0.39 0.01 -0.05 -0.04 2.10 2.41 3khkA1 LYS 341 H 0.16 0.23 0.20 -0.55 8.42 8.46 3khkA1 LYS 341 HA 0.23 0.14 0.71 -0.75 4.32 4.65 3khkA1 LYS 341 HB2 0.10 0.03 0.05 -0.04 1.87 2.01 3khkA1 LYS 341 HB3 0.08 -0.04 0.14 -0.04 1.79 1.92 3khkA1 LYS 341 HG2 0.08 0.09 0.03 -0.04 1.46 1.62 3khkA1 LYS 341 HG3 0.10 0.02 -0.11 -0.04 1.46 1.43 3khkA1 LYS 341 HD2 0.05 -0.01 0.03 -0.04 1.69 1.72 3khkA1 LYS 341 HD3 0.05 -0.00 0.03 -0.04 1.68 1.71 3khkA1 LYS 341 HE2 0.07 0.01 0.04 -0.04 2.99 3.07 3khkA1 LYS 341 HE3 0.08 -0.00 0.07 -0.04 2.99 3.10 3khkA1 ASP 342 H 0.06 0.17 0.14 -0.55 8.40 8.22 3khkA1 ASP 342 HA -0.02 0.05 0.31 -0.75 4.63 4.22 3khkA1 ASP 342 HB2 0.12 0.14 0.16 -0.04 2.71 3.09 3khkA1 ASP 342 HB3 0.05 0.01 0.14 -0.04 2.70 2.87 3khkA1 TRP 343 H 0.11 -0.00 -0.24 -0.55 7.97 7.29 3khkA1 TRP 343 HA 0.08 0.17 0.46 -0.75 4.62 4.59 3khkA1 TRP 343 HB2 0.02 -0.03 -0.05 -0.04 3.23 3.12 3khkA1 TRP 343 HB3 0.06 0.01 -0.21 -0.04 3.23 3.06 3khkA1 TRP 343 HD1 -0.03 0.10 -0.22 -0.04 7.22 7.02 3khkA1 TRP 343 HE1 -0.17 -0.01 -0.34 -0.04 10.20 9.63 3khkA1 TRP 343 HE3 -0.73 -0.03 -0.29 -0.04 7.59 6.50 3khkA1 TRP 343 HZ2 -0.43 0.17 -0.45 -0.04 7.44 6.69 3khkA1 TRP 343 HZ3 -0.30 0.05 -0.14 -0.04 7.13 6.70 3khkA1 TRP 343 HH2 -0.73 0.04 -0.19 -0.04 7.19 6.28 3khkA1 TRP 344 H -0.92 -0.02 0.00 -0.55 7.97 6.49 3khkA1 TRP 344 HA -1.15 0.08 0.44 -0.75 4.62 3.24 3khkA1 TRP 344 HB2 -1.68 0.03 0.08 -0.04 3.23 1.62 3khkA1 TRP 344 HB3 -0.78 -0.02 0.05 -0.04 3.23 2.44 3khkA1 TRP 344 HD1 -0.34 -0.03 -0.22 -0.04 7.22 6.60 3khkA1 TRP 344 HE1 -0.18 -0.01 -0.14 -0.04 10.20 9.83 3khkA1 TRP 344 HE3 -1.47 -0.01 -0.12 -0.04 7.59 5.95 3khkA1 TRP 344 HZ2 -0.09 0.01 0.01 -0.04 7.44 7.33 3khkA1 TRP 344 HZ3 -0.22 0.06 -0.16 -0.04 7.13 6.78 3khkA1 TRP 344 HH2 0.04 0.01 -0.11 -0.04 7.19 7.09 3khkA1 HIS 345 H -1.26 0.29 0.15 -0.55 8.41 7.05 3khkA1 HIS 345 HA -0.41 0.12 0.44 -0.75 4.63 4.04 3khkA1 HIS 345 HB2 -0.33 0.03 -0.04 -0.04 3.26 2.88 3khkA1 HIS 345 HB3 -0.25 -0.06 0.05 -0.04 3.20 2.89 3khkA1 HIS 345 HD2 -0.07 0.07 -0.27 -0.04 6.97 6.66 3khkA1 HIS 345 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.64 3khkA1 GLU 346 H -0.20 0.20 0.10 -0.55 8.60 8.16 3khkA1 GLU 346 HA -0.18 0.04 0.38 -0.75 4.29 3.78 3khkA1 GLU 346 HB2 -0.08 0.03 0.05 -0.04 2.09 2.04 3khkA1 GLU 346 HB3 -0.04 0.06 0.05 -0.04 1.99 2.02 3khkA1 GLU 346 HG2 -0.04 -0.02 0.11 -0.04 2.34 2.34 3khkA1 GLU 346 HG3 -0.02 0.05 0.04 -0.04 2.34 2.38 3khkA1 LYS 347 H -0.19 0.03 -0.34 -0.55 8.42 7.36 3khkA1 LYS 347 HA -0.11 0.12 0.26 -0.75 4.32 3.84 3khkA1 LYS 347 HB2 -0.13 -0.06 0.02 -0.04 1.87 1.65 3khkA1 LYS 347 HB3 -0.10 0.10 0.13 -0.04 1.79 1.88 3khkA1 LYS 347 HG2 -0.08 -0.07 0.01 -0.04 1.46 1.28 3khkA1 LYS 347 HG3 -0.07 0.05 0.03 -0.04 1.46 1.42 3khkA1 LYS 347 HD2 -0.07 -0.06 -0.15 -0.04 1.69 1.36 3khkA1 LYS 347 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.54 3khkA1 LYS 347 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.90 3khkA1 LYS 347 HE3 -0.06 0.08 0.04 -0.04 2.99 3.01 3khkA1 LEU 348 H -0.59 0.30 -0.64 -0.55 8.37 6.89 3khkA1 LEU 348 HA -0.10 0.23 0.81 -0.75 4.35 4.53 3khkA1 LEU 348 HB2 -1.30 0.01 0.09 -0.04 1.64 0.40 3khkA1 LEU 348 HB3 0.14 -0.05 -0.03 -0.04 1.64 1.66 3khkA1 LEU 348 HG -0.16 -0.03 -0.23 -0.04 1.64 1.17 3khkA1 LEU 348 HD13 -0.05 -0.11 -0.05 -0.04 0.93 0.69 3khkA1 LEU 348 HD23 0.19 0.05 -0.04 -0.04 0.89 1.05 3khkA1 ALA 349 H -0.30 0.16 0.10 -0.55 8.40 7.81 3khkA1 ALA 349 HA 0.61 -0.05 0.48 -0.75 4.34 4.63 3khkA1 ALA 349 HB3 0.23 0.01 0.11 -0.04 1.41 1.72 3khkA1 ASP 350 H 0.37 0.09 0.20 -0.55 8.40 8.51 3khkA1 ASP 350 HA 0.12 0.03 0.27 -0.75 4.63 4.29 3khkA1 ASP 350 HB2 0.04 0.18 -0.02 -0.04 2.71 2.87 3khkA1 ASP 350 HB3 0.04 -0.01 0.10 -0.04 2.70 2.79 3khkA1 ASP 351 H 0.03 0.40 -0.20 -0.55 8.40 8.08 3khkA1 ASP 351 HA -0.26 0.16 0.69 -0.75 4.63 4.46 3khkA1 ASP 351 HB2 -0.28 0.28 0.20 -0.04 2.71 2.87 3khkA1 ASP 351 HB3 -1.62 -0.17 0.09 -0.04 2.70 0.96 3khkA1 PRO 352 HA -0.17 0.08 0.37 -0.51 4.44 4.20 3khkA1 PRO 352 HB2 -0.52 0.08 -0.02 -0.04 2.28 1.78 3khkA1 PRO 352 HB3 -0.08 0.05 0.10 -0.04 2.02 2.05 3khkA1 PRO 352 HG2 -0.22 0.06 0.09 -0.04 2.03 1.92 3khkA1 PRO 352 HG3 -0.10 0.05 0.10 -0.04 2.03 2.03 3khkA1 PRO 352 HD2 -0.34 0.07 0.24 -0.04 3.68 3.61 3khkA1 PRO 352 HD3 -0.18 0.26 0.26 -0.04 3.65 3.95 3khkA1 ARG 353 H -0.91 0.06 -0.40 -0.55 8.46 6.66 3khkA1 ARG 353 HA -0.54 0.17 0.24 -0.75 4.34 3.45 3khkA1 ARG 353 HB2 -1.52 -0.06 -0.06 -0.04 1.90 0.22 3khkA1 ARG 353 HB3 -0.51 -0.01 -0.15 -0.04 1.80 1.09 3khkA1 ARG 353 HG2 -0.55 0.12 -0.00 -0.04 1.67 1.20 3khkA1 ARG 353 HG3 -1.15 -0.02 -0.01 -0.04 1.67 0.45 3khkA1 ARG 353 HD2 0.07 -0.08 -0.06 -0.04 3.22 3.11 3khkA1 ARG 353 HD3 0.13 0.05 -0.03 -0.04 3.22 3.34 3khkA1 TRP 354 H -0.46 0.45 -0.51 -0.55 7.97 6.90 3khkA1 TRP 354 HA 0.03 0.10 0.67 -0.75 4.62 4.67 3khkA1 TRP 354 HB2 0.04 0.02 0.09 -0.04 3.23 3.34 3khkA1 TRP 354 HB3 0.05 0.04 0.13 -0.04 3.23 3.40 3khkA1 TRP 354 HD1 0.16 -0.14 0.10 -0.04 7.22 7.30 3khkA1 TRP 354 HE1 0.31 0.04 -0.19 -0.04 10.20 10.32 3khkA1 TRP 354 HE3 0.06 0.23 -0.49 -0.04 7.59 7.34 3khkA1 TRP 354 HZ2 0.32 -0.03 -0.08 -0.04 7.44 7.60 3khkA1 TRP 354 HZ3 0.07 0.15 -0.09 -0.04 7.13 7.22 3khkA1 TRP 354 HH2 0.02 -0.06 -0.12 -0.04 7.19 6.99 3khkA1 THR 355 H 0.02 0.71 -0.29 -0.55 8.28 8.17 3khkA1 THR 355 HA 0.09 0.19 1.17 -0.75 4.39 5.09 3khkA1 THR 355 HB 0.01 0.08 0.14 -0.04 4.32 4.51 3khkA1 THR 355 HG23 0.04 -0.02 -0.30 -0.04 1.22 0.90 3khkA1 ILE 356 H 0.08 0.31 0.20 -0.55 8.25 8.29 3khkA1 ILE 356 HA 0.08 0.07 0.46 -0.75 4.18 4.04 3khkA1 ILE 356 HB 0.05 -0.09 0.11 -0.04 1.89 1.92 3khkA1 ILE 356 HG12 0.08 0.03 -0.01 -0.04 1.49 1.55 3khkA1 ILE 356 HG13 0.06 -0.08 -0.09 -0.04 1.21 1.06 3khkA1 ILE 356 HG23 0.06 0.01 -0.18 -0.04 0.93 0.78 3khkA1 ILE 356 HD13 0.10 0.01 -0.10 -0.04 0.88 0.84 3khkA1 ASN 357 H 0.06 0.23 0.08 -0.55 8.53 8.35 3khkA1 ASN 357 HA 0.03 0.16 0.90 -0.75 4.76 5.10 3khkA1 THR 358 H 0.03 0.29 -0.23 -0.55 8.28 7.83 3khkA1 THR 358 HA 0.03 0.17 0.80 -0.75 4.39 4.63 3khkA1 THR 358 HB 0.04 0.07 0.01 -0.04 4.32 4.40 3khkA1 THR 358 HG23 0.05 0.00 -0.18 -0.04 1.22 1.05 3khkA1 ASN 359 H 0.02 0.14 0.05 -0.55 8.53 8.20 3khkA1 ASN 359 HA 0.02 0.09 0.17 -0.75 4.76 4.28 3khkA1 ASN 359 HB2 0.02 0.04 0.13 -0.04 2.88 3.02 3khkA1 ASN 359 HB3 0.02 0.02 0.10 -0.04 2.79 2.89 3khkA1 ASN 359 HD21 0.01 -0.03 0.03 -0.04 7.03 6.99 3khkA1 ASN 359 HD22 0.01 0.03 0.04 -0.04 7.74 7.78 3khkA1 LYS 362 HA 0.03 0.14 0.37 -0.75 4.32 4.10 3khkA1 ARG 363 H 0.04 0.87 0.27 -0.55 8.46 9.09 3khkA1 ARG 363 HA 0.02 0.11 0.92 -0.75 4.34 4.64 3khkA1 ARG 363 HB2 0.03 0.07 -0.01 -0.04 1.90 1.95 3khkA1 ARG 363 HB3 0.04 -0.10 0.05 -0.04 1.80 1.74 3khkA1 ARG 363 HG2 0.01 -0.05 -0.05 -0.04 1.67 1.53 3khkA1 ARG 363 HG3 0.01 -0.05 0.01 -0.04 1.67 1.60 3khkA1 ARG 363 HD2 0.00 -0.07 -0.01 -0.04 3.22 3.10 3khkA1 ARG 363 HD3 0.01 0.05 0.05 -0.04 3.22 3.30 3khkA1 ILE 364 H 0.03 0.17 0.12 -0.55 8.25 8.02 3khkA1 ILE 364 HA 0.08 0.21 0.86 -0.75 4.18 4.57 3khkA1 ILE 364 HB 0.04 -0.05 0.11 -0.04 1.89 1.94 3khkA1 ILE 364 HG12 0.05 0.07 -0.18 -0.04 1.49 1.38 3khkA1 ILE 364 HG13 0.04 -0.01 -0.29 -0.04 1.21 0.90 3khkA1 ILE 364 HG23 0.08 -0.01 -0.21 -0.04 0.93 0.75 3khkA1 ILE 364 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.79 3khkA1 LEU 365 H 0.13 0.96 0.39 -0.55 8.37 9.30 3khkA1 LEU 365 HA 0.00 0.02 0.64 -0.75 4.35 4.25 3khkA1 LEU 365 HB2 0.12 0.22 0.13 -0.04 1.64 2.07 3khkA1 LEU 365 HB3 -0.01 -0.01 -0.10 -0.04 1.64 1.48 3khkA1 LEU 365 HG 0.05 0.03 -0.14 -0.04 1.64 1.54 3khkA1 LEU 365 HD13 0.04 -0.00 -0.06 -0.04 0.93 0.87 3khkA1 LEU 365 HD23 -0.03 -0.02 -0.13 -0.04 0.89 0.67 3khkA1 THR 366 H -0.05 0.09 0.16 -0.55 8.28 7.93 3khkA1 THR 366 HA -0.08 0.12 0.65 -0.75 4.39 4.32 3khkA1 THR 366 HB -0.14 -0.06 0.09 -0.04 4.32 4.17 3khkA1 THR 366 HG23 -0.14 0.00 0.02 -0.04 1.22 1.06 3khkA1 PRO 367 HA -0.37 0.20 0.40 -0.51 4.44 4.16 3khkA1 PRO 367 HB2 -0.87 -0.05 -0.14 -0.04 2.28 1.18 3khkA1 PRO 367 HB3 -1.51 0.10 -0.03 -0.04 2.02 0.54 3khkA1 PRO 367 HG2 -0.84 -0.08 0.00 -0.04 2.03 1.07 3khkA1 PRO 367 HG3 -1.03 0.08 0.03 -0.04 2.03 1.07 3khkA1 PRO 367 HD2 -0.34 -0.01 0.20 -0.04 3.68 3.49 3khkA1 PRO 367 HD3 -0.11 0.31 0.33 -0.04 3.65 4.14 3khkA1 PRO 368 HA -0.19 0.01 0.42 -0.51 4.44 4.18 3khkA1 PRO 368 HB2 -0.00 -0.06 0.23 -0.04 2.28 2.40 3khkA1 PRO 368 HB3 -0.08 0.41 0.18 -0.04 2.02 2.49 3khkA1 PRO 368 HG2 -0.14 -0.04 0.14 -0.04 2.03 1.96 3khkA1 PRO 368 HG3 -0.02 -0.09 0.07 -0.04 2.03 1.94 3khkA1 PRO 368 HD2 -0.35 0.08 0.08 -0.04 3.68 3.45 3khkA1 PRO 368 HD3 -0.20 0.28 0.16 -0.04 3.65 3.85 3khkA1 THR 369 H -0.39 0.26 0.23 -0.55 8.28 7.84 3khkA1 THR 369 HA -0.58 0.08 0.09 -0.75 4.39 3.22 3khkA1 THR 369 HB -1.04 -0.04 0.05 -0.04 4.32 3.25 3khkA1 THR 369 HG23 -1.67 0.08 0.01 -0.04 1.22 -0.39 3khkA1 GLY 370 H -0.09 0.05 -0.24 -0.55 8.43 7.61 3khkA1 GLY 370 HA2 0.00 0.15 0.83 -0.51 4.01 4.48 3khkA1 GLY 370 HA3 -0.02 -0.01 0.31 -0.51 4.01 3.78 3khkA1 ASN 371 H 0.26 0.44 -0.34 -0.55 8.53 8.34 3khkA1 ASN 371 HA 0.13 0.24 0.34 -0.75 4.76 4.72 3khkA1 ASN 371 HB2 0.06 0.18 -0.08 -0.04 2.88 3.00 3khkA1 ASN 371 HB3 0.05 0.00 0.00 -0.04 2.79 2.81 3khkA1 ASN 371 HD21 0.02 -0.09 0.07 -0.04 7.03 7.00 3khkA1 ASN 371 HD22 0.04 0.09 -0.01 -0.04 7.74 7.82 3khkA1 ALA 372 H -0.11 0.25 0.21 -0.55 8.40 8.21 3khkA1 ALA 372 HA -1.34 0.17 0.35 -0.75 4.34 2.78 3khkA1 ALA 372 HB3 -0.84 0.02 0.08 -0.04 1.41 0.62 3khkA1 ASN 373 H -0.06 -0.00 -0.42 -0.55 8.53 7.50 3khkA1 ASN 373 HA 0.06 0.10 0.24 -0.75 4.76 4.40 3khkA1 ASN 373 HB2 -0.13 0.04 0.09 -0.04 2.88 2.84 3khkA1 ASN 373 HB3 -0.35 0.10 0.05 -0.04 2.79 2.55 3khkA1 ASN 373 HD21 -0.04 -0.28 0.19 -0.04 7.03 6.86 3khkA1 ASN 373 HD22 -0.10 0.13 0.08 -0.04 7.74 7.81 3khkA1 PHE 374 H 0.00 0.17 -0.11 -0.55 8.34 7.84 3khkA1 PHE 374 HA -0.21 0.10 0.50 -0.75 4.62 4.27 3khkA1 PHE 374 HB2 -0.17 0.03 0.08 -0.04 3.15 3.04 3khkA1 PHE 374 HB3 -0.14 0.08 0.02 -0.04 3.06 2.98 3khkA1 PHE 374 HD2 -0.18 -0.03 -0.03 -0.04 7.28 7.00 3khkA1 PHE 374 HE2 -0.26 0.02 -0.04 -0.04 7.38 7.05 3khkA1 PHE 374 HZ 0.13 0.22 0.01 -0.04 7.32 7.64 3khkA1 ALA 375 H -0.32 0.10 -0.37 -0.55 8.40 7.26 3khkA1 ALA 375 HA -0.16 0.11 0.34 -0.75 4.34 3.87 3khkA1 ALA 375 HB3 -1.21 0.01 0.04 -0.04 1.41 0.21 3khkA1 TRP 376 H -0.21 0.54 -0.03 -0.55 7.97 7.71 3khkA1 TRP 376 HA 0.16 -0.00 0.37 -0.75 4.62 4.39 3khkA1 TRP 376 HB2 -0.13 0.21 0.09 -0.04 3.23 3.36 3khkA1 TRP 376 HB3 -0.08 0.01 -0.11 -0.04 3.23 3.01 3khkA1 TRP 376 HD1 -0.11 -0.07 -0.30 -0.04 7.22 6.69 3khkA1 TRP 376 HE1 -0.01 0.01 -0.03 -0.04 10.20 10.13 3khkA1 TRP 376 HE3 -0.18 0.04 -0.06 -0.04 7.59 7.34 3khkA1 TRP 376 HZ2 -0.08 -0.04 0.03 -0.04 7.44 7.32 3khkA1 TRP 376 HZ3 -0.56 0.15 -0.04 -0.04 7.13 6.64 3khkA1 TRP 376 HH2 -0.37 -0.09 0.08 -0.04 7.19 6.77 3khkA1 MET 377 H 0.07 0.34 -0.15 -0.55 8.47 8.18 3khkA1 MET 377 HA 0.03 0.01 0.29 -0.75 4.52 4.09 3khkA1 MET 377 HB2 -0.31 -0.02 0.08 -0.04 2.15 1.86 3khkA1 MET 377 HB3 -0.02 0.12 0.09 -0.04 2.03 2.18 3khkA1 MET 377 HG2 0.02 0.06 -0.19 -0.04 2.63 2.47 3khkA1 MET 377 HG3 -0.10 -0.02 -0.08 -0.04 2.56 2.32 3khkA1 MET 377 HE3 -1.14 -0.02 -0.10 -0.04 2.10 0.80 3khkA1 LEU 378 H 0.18 0.56 -0.25 -0.55 8.37 8.32 3khkA1 LEU 378 HA 0.19 -0.02 0.21 -0.75 4.35 3.98 3khkA1 LEU 378 HB2 0.48 0.02 0.14 -0.04 1.64 2.23 3khkA1 LEU 378 HB3 0.40 0.33 0.08 -0.04 1.64 2.40 3khkA1 LEU 378 HG 0.19 0.14 0.08 -0.04 1.64 2.01 3khkA1 LEU 378 HD13 0.16 -0.05 -0.11 -0.04 0.93 0.89 3khkA1 LEU 378 HD23 0.17 -0.01 -0.07 -0.04 0.89 0.94 3khkA1 HIS 379 H 0.44 0.53 -0.17 -0.55 8.41 8.66 3khkA1 HIS 379 HA 0.18 -0.01 0.38 -0.75 4.63 4.43 3khkA1 HIS 379 HB2 0.30 -0.09 -0.01 -0.04 3.26 3.42 3khkA1 HIS 379 HB3 0.33 0.06 0.13 -0.04 3.20 3.68 3khkA1 HIS 379 HD2 0.38 -0.00 -0.27 -0.04 6.97 7.02 3khkA1 HIS 379 HE1 0.38 -0.03 -0.09 -0.04 7.75 7.95 3khkA1 MET 380 H 0.38 0.67 -0.06 -0.55 8.47 8.91 3khkA1 MET 380 HA 0.26 -0.03 0.36 -0.75 4.52 4.36 3khkA1 MET 380 HB2 0.12 0.15 0.07 -0.04 2.15 2.45 3khkA1 MET 380 HB3 0.09 -0.04 -0.11 -0.04 2.03 1.93 3khkA1 MET 380 HG2 0.15 -0.09 -0.13 -0.04 2.63 2.52 3khkA1 MET 380 HG3 0.34 0.19 -0.11 -0.04 2.56 2.94 3khkA1 MET 380 HE3 -0.12 0.01 -0.30 -0.04 2.10 1.66 3khkA1 LEU 381 H 0.14 0.70 -0.13 -0.55 8.37 8.52 3khkA1 LEU 381 HA 0.06 0.00 0.20 -0.75 4.35 3.85 3khkA1 LEU 381 HB2 0.11 -0.02 -0.05 -0.04 1.64 1.64 3khkA1 LEU 381 HB3 0.12 0.10 0.03 -0.04 1.64 1.85 3khkA1 LEU 381 HG 0.08 0.03 -0.16 -0.04 1.64 1.55 3khkA1 LEU 381 HD13 0.06 0.00 -0.12 -0.04 0.93 0.84 3khkA1 LEU 381 HD23 0.11 -0.03 -0.12 -0.04 0.89 0.81 3khkA1 TYR 382 H 0.16 0.57 -0.08 -0.55 8.29 8.39 3khkA1 TYR 382 HA -0.10 0.01 0.47 -0.75 4.56 4.19 3khkA1 TYR 382 HB2 -0.11 0.01 0.10 -0.04 3.06 3.02 3khkA1 TYR 382 HB3 -0.23 0.12 0.14 -0.04 2.98 2.98 3khkA1 TYR 382 HD2 -0.42 0.06 -0.07 -0.04 7.15 6.68 3khkA1 TYR 382 HE2 -0.22 -0.02 -0.04 -0.04 6.85 6.53 3khkA1 HIS 383 H 0.01 0.36 -0.51 -0.55 8.41 7.74 3khkA1 HIS 383 HA -0.31 0.21 0.66 -0.75 4.63 4.45 3khkA1 HIS 383 HB2 -0.10 0.07 0.10 -0.04 3.26 3.29 3khkA1 HIS 383 HB3 -0.27 -0.21 0.15 -0.04 3.20 2.83 3khkA1 HIS 383 HD2 -0.90 -0.04 -0.11 -0.04 6.97 5.87 3khkA1 HIS 383 HE1 -0.07 -0.05 -0.12 -0.04 7.75 7.47 3khkA1 LEU 384 H -0.07 0.50 -0.67 -0.55 8.37 7.59 3khkA1 LEU 384 HA -0.04 0.08 0.87 -0.75 4.35 4.51 3khkA1 LEU 384 HB2 0.02 -0.01 -0.17 -0.04 1.64 1.44 3khkA1 LEU 384 HB3 -0.00 0.18 0.12 -0.04 1.64 1.89 3khkA1 LEU 384 HG -0.03 0.20 -0.23 -0.04 1.64 1.54 3khkA1 LEU 384 HD13 -0.04 -0.02 -0.27 -0.04 0.93 0.56 3khkA1 LEU 384 HD23 0.01 -0.03 -0.31 -0.04 0.89 0.51 3khkA1 ALA 385 H -0.09 0.47 -0.03 -0.55 8.40 8.21 3khkA1 ALA 385 HA -0.08 0.06 0.32 -0.75 4.34 3.88 3khkA1 ALA 385 HB3 -0.09 0.00 -0.06 -0.04 1.41 1.21 3khkA1 PRO 386 HA -0.02 0.21 0.58 -0.51 4.44 4.70 3khkA1 PRO 386 HB2 -0.02 -0.02 0.00 -0.04 2.28 2.20 3khkA1 PRO 386 HB3 -0.01 0.05 0.13 -0.04 2.02 2.15 3khkA1 PRO 386 HG2 -0.03 -0.02 0.08 -0.04 2.03 2.02 3khkA1 PRO 386 HG3 -0.04 0.11 0.09 -0.04 2.03 2.15 3khkA1 PRO 386 HD2 -0.05 0.03 0.19 -0.04 3.68 3.81 3khkA1 PRO 386 HD3 -0.06 0.14 0.21 -0.04 3.65 3.90 3khkA1 THR 387 H -0.05 0.06 -0.23 -0.55 8.28 7.51 3khkA1 THR 387 HA -0.01 0.17 0.77 -0.75 4.39 4.56 3khkA1 THR 387 HB -0.03 0.04 0.16 -0.04 4.32 4.45 3khkA1 THR 387 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.11 3khkA1 GLY 388 H -0.05 0.33 -0.51 -0.55 8.43 7.66 3khkA1 GLY 388 HA2 -0.20 0.17 0.35 -0.51 4.01 3.82 3khkA1 GLY 388 HA3 -0.10 0.07 0.26 -0.51 4.01 3.73 3khkA1 SER 389 H -0.12 0.55 0.37 -0.55 8.46 8.72 3khkA1 SER 389 HA 0.07 0.24 0.94 -0.75 4.49 4.99 3khkA1 SER 389 HB2 0.29 0.02 0.19 -0.04 3.95 4.41 3khkA1 SER 389 HB3 0.40 -0.03 0.05 -0.04 3.93 4.31 3khkA1 MET 390 H -0.19 0.74 0.35 -0.55 8.47 8.83 3khkA1 MET 390 HA -0.21 0.25 1.15 -0.75 4.52 4.96 3khkA1 MET 390 HB2 -0.12 -0.02 0.03 -0.04 2.15 2.00 3khkA1 MET 390 HB3 -0.06 0.03 -0.13 -0.04 2.03 1.82 3khkA1 MET 390 HG2 -0.06 0.10 -0.03 -0.04 2.63 2.60 3khkA1 MET 390 HG3 -0.10 -0.12 -0.18 -0.04 2.56 2.12 3khkA1 MET 390 HE3 -0.00 -0.00 -0.14 -0.04 2.10 1.92 3khkA1 ALA 391 H -0.30 0.62 0.40 -0.55 8.40 8.58 3khkA1 ALA 391 HA -0.33 0.38 0.92 -0.75 4.34 4.56 3khkA1 ALA 391 HB3 -0.34 -0.02 0.01 -0.04 1.41 1.02 3khkA1 LEU 392 H -0.03 0.59 0.35 -0.55 8.37 8.74 3khkA1 LEU 392 HA -0.13 0.19 0.82 -0.75 4.35 4.47 3khkA1 LEU 392 HB2 -0.14 0.04 -0.01 -0.04 1.64 1.49 3khkA1 LEU 392 HB3 -0.18 0.01 0.17 -0.04 1.64 1.60 3khkA1 LEU 392 HG -0.13 0.05 -0.20 -0.04 1.64 1.32 3khkA1 LEU 392 HD13 -0.09 -0.01 -0.02 -0.04 0.93 0.76 3khkA1 LEU 392 HD23 -0.24 -0.03 -0.10 -0.04 0.89 0.47 3khkA1 LEU 393 H -0.02 0.42 0.34 -0.55 8.37 8.57 3khkA1 LEU 393 HA 0.08 0.22 0.86 -0.75 4.35 4.77 3khkA1 LEU 393 HB2 0.09 -0.01 0.11 -0.04 1.64 1.79 3khkA1 LEU 393 HB3 0.12 -0.06 0.22 -0.04 1.64 1.88 3khkA1 LEU 393 HG 0.30 0.01 -0.06 -0.04 1.64 1.85 3khkA1 LEU 393 HD13 0.08 0.02 -0.12 -0.04 0.93 0.87 3khkA1 LEU 393 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.83 3khkA1 LEU 394 H 0.01 0.85 0.44 -0.55 8.37 9.13 3khkA1 LEU 394 HA -0.82 0.09 0.61 -0.75 4.35 3.48 3khkA1 LEU 394 HB2 -0.12 0.09 -0.08 -0.04 1.64 1.49 3khkA1 LEU 394 HB3 -0.39 -0.14 0.15 -0.04 1.64 1.21 3khkA1 LEU 394 HG -0.32 0.08 -0.35 -0.04 1.64 1.01 3khkA1 LEU 394 HD13 -0.87 0.00 -0.10 -0.04 0.93 -0.07 3khkA1 LEU 394 HD23 -0.24 0.00 0.09 -0.04 0.89 0.71 3khkA1 ALA 395 H -0.87 0.03 0.19 -0.55 8.40 7.21 3khkA1 ALA 395 HA -0.28 0.47 0.66 -0.75 4.34 4.44 3khkA1 ALA 395 HB3 -0.25 -0.03 0.13 -0.04 1.41 1.22 3khkA1 ASN 396 H -0.03 0.48 0.18 -0.55 8.53 8.62 3khkA1 ASN 396 HA 0.04 0.11 0.32 -0.75 4.76 4.47 3khkA1 ASN 396 HB2 0.02 -0.02 0.01 -0.04 2.88 2.84 3khkA1 ASN 396 HB3 0.03 0.01 -0.06 -0.04 2.79 2.73 3khkA1 ASN 396 HD21 0.02 0.07 -0.05 -0.04 7.03 7.03 3khkA1 ASN 396 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.67 3khkA1 GLY 397 H 0.00 0.08 -0.33 -0.55 8.43 7.64 3khkA1 GLY 397 HA2 0.05 0.07 0.40 -0.51 4.01 4.03 3khkA1 GLY 397 HA3 0.04 0.02 0.23 -0.51 4.01 3.79 3khkA1 SER 398 H 0.03 0.30 -0.22 -0.55 8.46 8.02 3khkA1 SER 398 HA 0.24 -0.03 0.33 -0.75 4.49 4.28 3khkA1 SER 398 HB2 -0.05 0.00 -0.03 -0.04 3.95 3.83 3khkA1 SER 398 HB3 -0.07 -0.09 0.10 -0.04 3.93 3.83 3khkA1 MET 399 H 0.20 0.47 -0.50 -0.55 8.47 8.09 3khkA1 MET 399 HA 0.26 0.13 0.20 -0.75 4.52 4.36 3khkA1 MET 399 HB2 0.06 0.09 0.02 -0.04 2.15 2.28 3khkA1 MET 399 HB3 0.01 -0.12 -0.19 -0.04 2.03 1.68 3khkA1 MET 399 HG2 -0.29 0.07 -0.17 -0.04 2.63 2.20 3khkA1 MET 399 HG3 0.11 -0.07 -0.12 -0.04 2.56 2.44 3khkA1 MET 399 HE3 0.02 -0.01 0.01 -0.04 2.10 2.07 3khkA1 SER 400 H 0.15 0.31 -0.10 -0.55 8.46 8.26 3khkA1 SER 400 HA 0.10 0.24 0.89 -0.75 4.49 4.97 3khkA1 SER 400 HB2 0.04 0.02 0.09 -0.04 3.95 4.06 3khkA1 SER 400 HB3 0.05 -0.06 -0.31 -0.04 3.93 3.56 3khkA1 SER 401 H 0.13 0.63 0.17 -0.55 8.46 8.84 3khkA1 SER 401 HA 0.05 0.07 0.67 -0.75 4.49 4.52 3khkA1 SER 401 HB2 0.06 -0.04 0.10 -0.04 3.95 4.02 3khkA1 SER 401 HB3 0.09 0.09 -0.02 -0.04 3.93 4.06 3khkA1 ASN 402 H 0.02 0.10 0.20 -0.55 8.53 8.31 3khkA1 ASN 402 HA -0.01 0.11 0.85 -0.75 4.76 4.96 3khkA1 ASN 402 HB2 0.00 0.00 0.10 -0.04 2.88 2.95 3khkA1 ASN 402 HB3 -0.01 -0.05 0.15 -0.04 2.79 2.83 3khkA1 ASN 402 HD21 0.02 0.10 -0.02 -0.04 7.03 7.09 3khkA1 ASN 402 HD22 0.01 -0.06 0.02 -0.04 7.74 7.67 3khkA1 THR 403 H 0.01 0.01 0.02 -0.55 8.28 7.77 3khkA1 THR 403 HA -0.02 0.11 0.48 -0.75 4.39 4.20 3khkA1 THR 403 HB -0.01 0.01 0.06 -0.04 4.32 4.34 3khkA1 THR 403 HG23 -0.00 0.02 0.06 -0.04 1.22 1.25 3khkA1 ASN 404 H -0.05 0.16 0.14 -0.55 8.53 8.23 3khkA1 ASN 404 HA -0.08 0.02 0.28 -0.75 4.76 4.22 3khkA1 ASN 404 HB2 0.00 0.12 -0.46 -0.04 2.88 2.50 3khkA1 ASN 404 HB3 -0.03 0.03 0.10 -0.04 2.79 2.84 3khkA1 ASN 404 HD21 0.01 0.13 -0.18 -0.04 7.03 6.95 3khkA1 ASN 404 HD22 0.02 -0.01 -0.24 -0.04 7.74 7.47 3khkA1 ASN 405 H -0.09 0.12 -0.22 -0.55 8.53 7.79 3khkA1 ASN 405 HA -0.12 -0.02 0.29 -0.75 4.76 4.16 3khkA1 ASN 405 HB2 -0.15 -0.08 -0.18 -0.04 2.88 2.43 3khkA1 ASN 405 HB3 -0.17 0.24 0.15 -0.04 2.79 2.97 3khkA1 ASN 405 HD21 -0.11 -0.10 0.11 -0.04 7.03 6.89 3khkA1 ASN 405 HD22 -0.16 0.38 0.18 -0.04 7.74 8.10 3khkA1 GLU 406 H -0.11 0.32 -0.32 -0.55 8.60 7.94 3khkA1 GLU 406 HA -0.57 0.14 0.66 -0.75 4.29 3.77 3khkA1 GLU 406 HB2 -0.03 0.11 -0.16 -0.04 2.09 1.98 3khkA1 GLU 406 HB3 -0.11 0.07 -0.01 -0.04 1.99 1.90 3khkA1 GLU 406 HG2 -0.02 -0.03 -0.13 -0.04 2.34 2.12 3khkA1 GLU 406 HG3 -0.02 0.07 -0.21 -0.04 2.34 2.14 3khkA1 GLY 407 H -0.09 0.00 -0.01 -0.55 8.43 7.79 3khkA1 GLY 407 HA2 -0.01 0.26 0.46 -0.51 4.01 4.21 3khkA1 GLY 407 HA3 -0.04 0.02 0.29 -0.51 4.01 3.78 3khkA1 GLU 408 H -0.11 0.02 -0.12 -0.55 8.60 7.85 3khkA1 GLU 408 HA -0.13 0.10 0.38 -0.75 4.29 3.88 3khkA1 GLU 408 HB2 -0.12 0.03 0.06 -0.04 2.09 2.02 3khkA1 GLU 408 HB3 -0.10 0.07 0.03 -0.04 1.99 1.95 3khkA1 GLU 408 HG2 -0.08 -0.05 0.05 -0.04 2.34 2.21 3khkA1 GLU 408 HG3 -0.08 -0.02 0.05 -0.04 2.34 2.24 3khkA1 ILE 409 H -0.23 0.27 -0.35 -0.55 8.25 7.39 3khkA1 ILE 409 HA -0.14 0.00 0.28 -0.75 4.18 3.57 3khkA1 ILE 409 HB -0.66 0.02 0.16 -0.04 1.89 1.36 3khkA1 ILE 409 HG12 -0.12 -0.03 0.01 -0.04 1.49 1.30 3khkA1 ILE 409 HG13 -0.20 -0.02 0.11 -0.04 1.21 1.07 3khkA1 ILE 409 HG23 -0.21 -0.01 -0.16 -0.04 0.93 0.52 3khkA1 ILE 409 HD13 -0.22 0.02 0.03 -0.04 0.88 0.67 3khkA1 ARG 410 H -0.26 0.67 -0.20 -0.55 8.46 8.12 3khkA1 ARG 410 HA 0.23 -0.05 0.47 -0.75 4.34 4.23 3khkA1 ARG 410 HB2 0.08 0.18 0.20 -0.04 1.90 2.32 3khkA1 ARG 410 HB3 0.12 0.06 0.07 -0.04 1.80 2.02 3khkA1 ARG 410 HG2 0.34 -0.07 0.08 -0.04 1.67 1.99 3khkA1 ARG 410 HG3 0.88 -0.12 0.05 -0.04 1.67 2.44 3khkA1 ARG 410 HD2 0.23 0.50 0.19 -0.04 3.22 4.10 3khkA1 ARG 410 HD3 0.22 -0.21 0.12 -0.04 3.22 3.31 3khkA1 LYS 411 H -0.15 0.53 -0.35 -0.55 8.42 7.89 3khkA1 LYS 411 HA -0.85 0.01 0.56 -0.75 4.32 3.29 3khkA1 LYS 411 HB2 -0.50 0.02 0.03 -0.04 1.87 1.39 3khkA1 LYS 411 HB3 -0.34 0.09 0.22 -0.04 1.79 1.72 3khkA1 LYS 411 HG2 -0.73 -0.03 -0.14 -0.04 1.46 0.53 3khkA1 LYS 411 HG3 -2.19 -0.03 -0.02 -0.04 1.46 -0.82 3khkA1 LYS 411 HD2 -0.25 -0.03 -0.02 -0.04 1.69 1.35 3khkA1 LYS 411 HD3 -0.23 -0.02 -0.04 -0.04 1.68 1.35 3khkA1 LYS 411 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.85 3khkA1 LYS 411 HE3 -0.10 0.01 -0.04 -0.04 2.99 2.82 3khkA1 THR 412 H -0.14 0.59 0.07 -0.55 8.28 8.25 3khkA1 THR 412 HA -0.07 -0.02 0.21 -0.75 4.39 3.76 3khkA1 THR 412 HB -0.02 0.04 0.07 -0.04 4.32 4.36 3khkA1 THR 412 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.06 3khkA1 LEU 413 H 0.05 0.59 -0.09 -0.55 8.37 8.37 3khkA1 LEU 413 HA 0.11 0.03 0.30 -0.75 4.35 4.04 3khkA1 LEU 413 HB2 0.24 0.10 0.05 -0.04 1.64 1.99 3khkA1 LEU 413 HB3 0.25 -0.06 -0.12 -0.04 1.64 1.67 3khkA1 LEU 413 HG 0.14 0.06 -0.02 -0.04 1.64 1.78 3khkA1 LEU 413 HD13 0.34 -0.02 -0.11 -0.04 0.93 1.09 3khkA1 LEU 413 HD23 0.14 -0.00 -0.09 -0.04 0.89 0.90 3khkA1 VAL 414 H 0.16 0.41 -0.41 -0.55 8.24 7.85 3khkA1 VAL 414 HA 0.17 -0.01 0.48 -0.75 4.13 4.01 3khkA1 VAL 414 HB 0.48 0.16 0.20 -0.04 2.12 2.92 3khkA1 VAL 414 HG13 0.26 -0.02 -0.22 -0.04 0.97 0.94 3khkA1 VAL 414 HG23 0.25 0.00 -0.02 -0.04 0.95 1.14 3khkA1 GLU 415 H 0.15 0.70 0.11 -0.55 8.60 9.01 3khkA1 GLU 415 HA 0.20 -0.07 0.36 -0.75 4.29 4.03 3khkA1 GLU 415 HB2 0.01 0.09 0.07 -0.04 2.09 2.22 3khkA1 GLU 415 HB3 0.06 -0.02 -0.03 -0.04 1.99 1.96 3khkA1 GLU 415 HG2 0.24 -0.05 0.05 -0.04 2.34 2.54 3khkA1 GLU 415 HG3 -0.12 0.03 -0.03 -0.04 2.34 2.19 3khkA1 GLN 416 H 0.09 0.42 -0.69 -0.55 8.47 7.75 3khkA1 GLN 416 HA 0.07 0.11 0.60 -0.75 4.36 4.38 3khkA1 GLN 416 HB2 0.07 0.04 -0.00 -0.04 2.15 2.22 3khkA1 GLN 416 HB3 0.06 -0.03 0.09 -0.04 2.02 2.10 3khkA1 GLN 416 HG2 0.04 0.09 -0.06 -0.04 2.40 2.44 3khkA1 GLN 416 HG3 0.05 -0.07 -0.08 -0.04 2.39 2.24 3khkA1 GLN 416 HE21 0.04 -0.02 -0.11 -0.04 6.97 6.83 3khkA1 GLN 416 HE22 0.03 -0.07 -0.15 -0.04 7.69 7.46 3khkA1 ASP 417 H 0.12 1.03 -0.12 -0.55 8.40 8.88 3khkA1 ASP 417 HA 0.11 0.02 0.34 -0.75 4.63 4.34 3khkA1 ASP 417 HB2 0.08 -0.05 -0.21 -0.04 2.71 2.49 3khkA1 ASP 417 HB3 0.08 0.23 -0.11 -0.04 2.70 2.86 3khkA1 LEU 418 H 0.11 0.34 -0.19 -0.55 8.37 8.09 3khkA1 LEU 418 HA 0.10 0.31 0.56 -0.75 4.35 4.57 3khkA1 LEU 418 HB2 0.13 0.05 0.09 -0.04 1.64 1.87 3khkA1 LEU 418 HB3 0.12 -0.12 -0.06 -0.04 1.64 1.54 3khkA1 LEU 418 HG 0.08 0.09 -0.08 -0.04 1.64 1.70 3khkA1 LEU 418 HD13 0.09 -0.05 -0.08 -0.04 0.93 0.85 3khkA1 LEU 418 HD23 0.07 0.03 0.03 -0.04 0.89 0.98 3khkA1 VAL 419 H 0.14 0.09 -0.09 -0.55 8.24 7.82 3khkA1 VAL 419 HA 0.15 0.06 0.55 -0.75 4.13 4.13 3khkA1 VAL 419 HB 0.07 -0.00 -0.02 -0.04 2.12 2.12 3khkA1 VAL 419 HG13 -0.15 -0.01 -0.20 -0.04 0.97 0.57 3khkA1 VAL 419 HG23 0.27 -0.01 -0.15 -0.04 0.95 1.02 3khkA1 GLU 420 H 0.12 0.78 0.53 -0.55 8.60 9.47 3khkA1 GLU 420 HA 0.16 0.28 0.88 -0.75 4.29 4.87 3khkA1 GLU 420 HB2 0.29 -0.05 -0.11 -0.04 2.09 2.18 3khkA1 GLU 420 HB3 0.37 -0.03 -0.18 -0.04 1.99 2.11 3khkA1 GLU 420 HG2 0.65 -0.05 0.05 -0.04 2.34 2.95 3khkA1 GLU 420 HG3 0.35 0.03 -0.02 -0.04 2.34 2.66 3khkA1 CYS 421 H -0.09 0.35 0.29 -0.55 8.50 8.50 3khkA1 CYS 421 HA -0.66 0.13 0.63 -0.75 4.58 3.92 3khkA1 CYS 421 HB2 -0.46 0.14 -0.02 -0.04 2.97 2.58 3khkA1 CYS 421 HB3 -0.54 -0.07 -0.06 -0.04 2.97 2.25 3khkA1 MET 422 H -0.71 0.51 0.25 -0.55 8.47 7.97 3khkA1 MET 422 HA -0.37 0.23 1.08 -0.75 4.52 4.72 3khkA1 MET 422 HB2 -0.62 -0.04 0.13 -0.04 2.15 1.58 3khkA1 MET 422 HB3 -0.40 0.02 0.08 -0.04 2.03 1.69 3khkA1 MET 422 HG2 -0.71 -0.09 -0.35 -0.04 2.63 1.44 3khkA1 MET 422 HG3 -0.60 0.05 -0.06 -0.04 2.56 1.91 3khkA1 MET 422 HE3 -1.41 0.02 -0.07 -0.04 2.10 0.61 3khkA1 VAL 423 H -0.19 0.56 0.34 -0.55 8.24 8.40 3khkA1 VAL 423 HA -0.14 0.29 1.08 -0.75 4.13 4.60 3khkA1 VAL 423 HB -0.06 -0.15 0.07 -0.04 2.12 1.95 3khkA1 VAL 423 HG13 -0.05 0.01 -0.10 -0.04 0.97 0.80 3khkA1 VAL 423 HG23 -0.20 0.04 -0.20 -0.04 0.95 0.55 3khkA1 ALA 424 H -0.03 0.37 0.32 -0.55 8.40 8.51 3khkA1 ALA 424 HA 0.00 0.15 0.99 -0.75 4.34 4.73 3khkA1 ALA 424 HB3 0.02 -0.02 0.14 -0.04 1.41 1.51 3khkA1 LEU 425 H 0.04 0.41 0.26 -0.55 8.37 8.54 3khkA1 LEU 425 HA 0.14 0.18 0.83 -0.75 4.35 4.74 3khkA1 LEU 425 HB2 0.05 0.22 0.02 -0.04 1.64 1.89 3khkA1 LEU 425 HB3 0.06 0.00 -0.04 -0.04 1.64 1.63 3khkA1 LEU 425 HG 0.07 -0.08 -0.32 -0.04 1.64 1.27 3khkA1 LEU 425 HD13 0.07 -0.02 -0.23 -0.04 0.93 0.72 3khkA1 LEU 425 HD23 0.25 0.02 -0.15 -0.04 0.89 0.96 3khkA1 PRO 426 HA 0.05 0.03 0.43 -0.51 4.44 4.43 3khkA1 PRO 426 HB2 -0.04 -0.17 -0.00 -0.04 2.28 2.02 3khkA1 PRO 426 HB3 0.02 0.19 0.11 -0.04 2.02 2.30 3khkA1 PRO 426 HG2 0.05 0.03 -0.04 -0.04 2.03 2.02 3khkA1 PRO 426 HG3 0.15 0.26 -0.01 -0.04 2.03 2.39 3khkA1 PRO 426 HD2 0.08 -0.02 0.07 -0.04 3.68 3.77 3khkA1 PRO 426 HD3 0.26 0.20 -0.03 -0.04 3.65 4.04 3khkA1 GLY 427 H 0.02 0.15 0.24 -0.55 8.43 8.30 3khkA1 GLY 427 HA2 0.02 0.03 0.51 -0.51 4.01 4.06 3khkA1 GLY 427 HA3 0.02 0.03 0.38 -0.51 4.01 3.92 3khkA1 GLN 428 H -0.00 0.06 -0.20 -0.55 8.47 7.79 3khkA1 GLN 428 HA -0.01 0.09 0.28 -0.75 4.36 3.97 3khkA1 GLN 428 HB2 -0.03 0.08 -0.01 -0.04 2.15 2.15 3khkA1 GLN 428 HB3 -0.01 0.03 0.06 -0.04 2.02 2.05 3khkA1 GLN 428 HG2 0.00 -0.18 0.07 -0.04 2.40 2.25 3khkA1 GLN 428 HG3 -0.01 0.05 -0.04 -0.04 2.39 2.34 3khkA1 GLN 428 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 3khkA1 GLN 428 HE22 0.01 -0.07 0.04 -0.04 7.69 7.62 3khkA1 LEU 429 H -0.04 0.45 -0.83 -0.55 8.37 7.41 3khkA1 LEU 429 HA -0.13 -0.05 0.10 -0.75 4.35 3.52 3khkA1 LEU 429 HB2 -0.12 0.14 -0.01 -0.04 1.64 1.61 3khkA1 LEU 429 HB3 -0.09 -0.02 -0.09 -0.04 1.64 1.40 3khkA1 LEU 429 HG -0.29 -0.00 -0.14 -0.04 1.64 1.17 3khkA1 LEU 429 HD13 -0.88 -0.02 -0.22 -0.04 0.93 -0.22 3khkA1 LEU 429 HD23 -0.16 -0.03 -0.12 -0.04 0.89 0.54 3khkA1 PHE 430 H -0.03 0.73 0.38 -0.55 8.34 8.87 3khkA1 PHE 430 HA -0.10 0.03 0.69 -0.75 4.62 4.49 3khkA1 PHE 430 HB2 -0.14 -0.01 0.18 -0.04 3.15 3.14 3khkA1 PHE 430 HB3 -0.16 -0.03 0.35 -0.04 3.06 3.17 3khkA1 PHE 430 HD2 -0.07 -0.02 0.07 -0.04 7.28 7.22 3khkA1 PHE 430 HE2 0.00 -0.00 -0.01 -0.04 7.38 7.33 3khkA1 PHE 430 HZ 0.08 0.05 -0.05 -0.04 7.32 7.36 3khkA1 THR 431 H -0.11 0.12 0.32 -0.55 8.28 8.06 3khkA1 THR 431 HA -0.32 0.13 0.68 -0.75 4.39 4.13 3khkA1 THR 431 HB -0.09 0.11 -0.30 -0.04 4.32 4.00 3khkA1 THR 431 HG23 -0.03 -0.10 -0.03 -0.04 1.22 1.01 3khkA1 ASN 432 H -0.25 0.02 0.11 -0.55 8.53 7.86 3khkA1 ASN 432 HA -0.04 0.04 0.28 -0.75 4.76 4.28 3khkA1 ASN 432 HB2 -0.28 -0.09 -0.12 -0.04 2.88 2.35 3khkA1 ASN 432 HB3 -0.20 0.19 0.23 -0.04 2.79 2.96 3khkA1 ASN 432 HD21 0.12 0.16 0.05 -0.04 7.03 7.33 3khkA1 ASN 432 HD22 0.02 0.14 0.13 -0.04 7.74 7.99 3khkA1 THR 433 H -0.10 0.03 -0.69 -0.55 8.28 6.97 3khkA1 THR 433 HA -0.12 0.05 0.82 -0.75 4.39 4.39 3khkA1 THR 433 HB -0.09 -0.07 0.07 -0.04 4.32 4.19 3khkA1 THR 433 HG23 -0.39 0.07 -0.07 -0.04 1.22 0.79 3khkA1 GLN 434 H 0.00 0.12 0.12 -0.55 8.47 8.16 3khkA1 GLN 434 HA 0.03 0.16 0.60 -0.75 4.36 4.39 3khkA1 GLN 434 HB2 0.03 0.04 0.10 -0.04 2.15 2.27 3khkA1 GLN 434 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 3khkA1 GLN 434 HG2 0.04 -0.01 0.06 -0.04 2.40 2.45 3khkA1 GLN 434 HG3 0.06 -0.02 -0.08 -0.04 2.39 2.31 3khkA1 GLN 434 HE21 0.04 0.01 -0.00 -0.04 6.97 6.98 3khkA1 GLN 434 HE22 0.05 -0.01 0.00 -0.04 7.69 7.69 3khkA1 ILE 435 H 0.11 -0.03 -0.12 -0.55 8.25 7.66 3khkA1 ILE 435 HA 0.08 0.22 0.79 -0.75 4.18 4.52 3khkA1 ILE 435 HB 0.28 -0.09 0.10 -0.04 1.89 2.13 3khkA1 ILE 435 HG12 0.07 0.08 -0.02 -0.04 1.49 1.59 3khkA1 ILE 435 HG13 0.09 -0.07 -0.15 -0.04 1.21 1.04 3khkA1 ILE 435 HG23 0.07 0.03 -0.04 -0.04 0.93 0.94 3khkA1 ILE 435 HD13 0.10 -0.01 -0.02 -0.04 0.88 0.92 3khkA1 PRO 436 HA 0.06 0.15 0.35 -0.51 4.44 4.49 3khkA1 PRO 436 HB2 0.03 -0.09 0.05 -0.04 2.28 2.23 3khkA1 PRO 436 HB3 0.03 0.10 0.21 -0.04 2.02 2.31 3khkA1 PRO 436 HG2 0.03 -0.01 0.11 -0.04 2.03 2.12 3khkA1 PRO 436 HG3 0.03 0.20 0.11 -0.04 2.03 2.33 3khkA1 PRO 436 HD2 0.05 -0.01 0.21 -0.04 3.68 3.88 3khkA1 PRO 436 HD3 0.05 0.28 0.30 -0.04 3.65 4.24 3khkA1 ALA 437 H 0.05 0.26 0.19 -0.55 8.40 8.35 3khkA1 ALA 437 HA 0.00 0.21 1.15 -0.75 4.34 4.95 3khkA1 ALA 437 HB3 0.17 -0.00 -0.04 -0.04 1.41 1.50 3khkA1 CYS 438 H 0.03 0.68 0.43 -0.55 8.50 9.09 3khkA1 CYS 438 HA 0.04 0.06 0.78 -0.75 4.58 4.70 3khkA1 CYS 438 HB2 -0.01 0.35 0.22 -0.04 2.97 3.48 3khkA1 CYS 438 HB3 0.02 -0.10 -0.15 -0.04 2.97 2.70 3khkA1 ILE 439 H 0.01 0.46 0.29 -0.55 8.25 8.46 3khkA1 ILE 439 HA 0.13 0.35 1.09 -0.75 4.18 5.00 3khkA1 ILE 439 HB 0.00 -0.03 0.05 -0.04 1.89 1.87 3khkA1 ILE 439 HG12 0.07 -0.01 -0.22 -0.04 1.49 1.29 3khkA1 ILE 439 HG13 0.05 -0.11 -0.15 -0.04 1.21 0.96 3khkA1 ILE 439 HG23 0.08 0.02 -0.22 -0.04 0.93 0.77 3khkA1 ILE 439 HD13 0.06 0.00 -0.14 -0.04 0.88 0.76 3khkA1 TRP 440 H 0.35 0.60 0.37 -0.55 7.97 8.74 3khkA1 TRP 440 HA -0.07 0.21 1.06 -0.75 4.62 5.06 3khkA1 TRP 440 HB2 -0.10 -0.07 0.12 -0.04 3.23 3.15 3khkA1 TRP 440 HB3 -0.05 0.08 -0.06 -0.04 3.23 3.16 3khkA1 TRP 440 HD1 -0.11 -0.03 -0.30 -0.04 7.22 6.74 3khkA1 TRP 440 HE1 -0.11 -0.10 -0.24 -0.04 10.20 9.70 3khkA1 TRP 440 HE3 0.04 0.04 -0.10 -0.04 7.59 7.53 3khkA1 TRP 440 HZ2 0.14 0.05 -0.46 -0.04 7.44 7.13 3khkA1 TRP 440 HZ3 0.22 0.03 -0.07 -0.04 7.13 7.27 3khkA1 TRP 440 HH2 0.39 0.09 -0.04 -0.04 7.19 7.59 3khkA1 PHE 441 H 0.08 0.61 0.35 -0.55 8.34 8.83 3khkA1 PHE 441 HA 0.01 0.33 1.20 -0.75 4.62 5.41 3khkA1 PHE 441 HB2 -0.25 -0.09 -0.04 -0.04 3.15 2.73 3khkA1 PHE 441 HB3 -0.19 -0.12 0.13 -0.04 3.06 2.84 3khkA1 PHE 441 HD2 -0.05 -0.12 -0.19 -0.04 7.28 6.88 3khkA1 PHE 441 HE2 0.11 -0.01 -0.18 -0.04 7.38 7.25 3khkA1 PHE 441 HZ 0.19 0.09 -0.16 -0.04 7.32 7.40 3khkA1 LEU 442 H -0.21 0.75 0.37 -0.55 8.37 8.73 3khkA1 LEU 442 HA 0.17 0.12 1.19 -0.75 4.35 5.07 3khkA1 LEU 442 HB2 0.03 -0.09 -0.03 -0.04 1.64 1.51 3khkA1 LEU 442 HB3 0.10 0.23 -0.05 -0.04 1.64 1.89 3khkA1 LEU 442 HG 0.21 -0.01 -0.30 -0.04 1.64 1.50 3khkA1 LEU 442 HD13 0.18 -0.07 -0.42 -0.04 0.93 0.57 3khkA1 LEU 442 HD23 0.15 -0.01 -0.21 -0.04 0.89 0.78 3khkA1 THR 443 H 0.16 0.59 0.27 -0.55 8.28 8.76 3khkA1 THR 443 HA 0.10 0.25 0.79 -0.75 4.39 4.78 3khkA1 THR 443 HB 0.11 -0.42 -0.07 -0.04 4.32 3.89 3khkA1 THR 443 HG23 0.22 0.11 0.07 -0.04 1.22 1.59 3khkA1 LYS 444 H 0.05 0.44 0.12 -0.55 8.42 8.47 3khkA1 LYS 444 HA 0.05 0.16 0.89 -0.75 4.32 4.66 3khkA1 LYS 444 HB2 0.01 0.04 0.08 -0.04 1.87 1.96 3khkA1 LYS 444 HB3 0.01 -0.01 0.22 -0.04 1.79 1.97 3khkA1 LYS 444 HG2 0.03 -0.06 0.11 -0.04 1.46 1.49 3khkA1 LYS 444 HG3 0.03 -0.06 -0.11 -0.04 1.46 1.28 3khkA1 LYS 444 HD2 -0.01 0.28 -0.11 -0.04 1.69 1.81 3khkA1 LYS 444 HD3 -0.01 -0.17 -0.03 -0.04 1.68 1.43 3khkA1 LYS 444 HE2 0.01 -0.07 0.03 -0.04 2.99 2.93 3khkA1 LYS 444 HE3 0.03 -0.13 -0.04 -0.04 2.99 2.81 3khkA1 ASP 445 H 0.06 0.13 -0.08 -0.55 8.40 7.96 3khkA1 ASP 445 HA 0.03 0.06 0.80 -0.75 4.63 4.77 3khkA1 ASP 445 HB2 0.01 0.41 0.13 -0.04 2.71 3.22 3khkA1 ASP 445 HB3 0.02 0.08 0.17 -0.04 2.70 2.93 3khkA1 LYS 446 H 0.04 0.22 0.01 -0.55 8.42 8.13 3khkA1 LYS 446 HA 0.04 0.24 0.64 -0.75 4.32 4.49 3khkA1 LYS 446 HB2 0.05 -0.01 0.05 -0.04 1.87 1.92 3khkA1 LYS 446 HB3 0.02 -0.18 -0.03 -0.04 1.79 1.55 3khkA1 LYS 446 HG2 0.12 0.03 -0.01 -0.04 1.46 1.57 3khkA1 LYS 446 HG3 0.12 0.06 -0.09 -0.04 1.46 1.50 3khkA1 LYS 446 HD2 0.11 -0.20 0.02 -0.04 1.69 1.58 3khkA1 LYS 446 HD3 0.14 0.10 -0.04 -0.04 1.68 1.83 3khkA1 LYS 446 HE2 0.29 -0.12 0.05 -0.04 2.99 3.16 3khkA1 LYS 446 HE3 0.16 0.10 -0.12 -0.04 2.99 3.09 3khkA1 ASN 447 H 0.01 0.03 -0.55 -0.55 8.53 7.47 3khkA1 ASN 447 HA -0.01 -0.06 0.31 -0.75 4.76 4.24 3khkA1 ASN 447 HB2 0.00 0.05 -0.07 -0.04 2.88 2.83 3khkA1 ASN 447 HB3 -0.01 0.04 -0.07 -0.04 2.79 2.72 3khkA1 ASN 447 HD21 0.01 0.02 0.03 -0.04 7.03 7.04 3khkA1 ASN 447 HD22 0.01 0.05 0.02 -0.04 7.74 7.77 3khkA1 ALA 448 H -0.02 0.01 0.08 -0.55 8.40 7.92 3khkA1 ALA 448 HA -0.04 0.30 0.37 -0.75 4.34 4.21 3khkA1 ALA 448 HB3 -0.03 -0.07 0.20 -0.04 1.41 1.47 3khkA1 LYS 449 H -0.03 0.57 0.21 -0.55 8.42 8.62 3khkA1 LYS 449 HA -0.01 0.01 0.61 -0.75 4.32 4.17 3khkA1 LYS 449 HB2 0.00 0.06 -0.15 -0.04 1.87 1.74 3khkA1 LYS 449 HB3 -0.00 -0.08 0.06 -0.04 1.79 1.74 3khkA1 LYS 449 HG2 -0.01 -0.03 -0.79 -0.04 1.46 0.59 3khkA1 LYS 449 HG3 -0.01 0.32 -0.44 -0.04 1.46 1.29 3khkA1 LYS 449 HD2 0.00 0.06 -0.12 -0.04 1.69 1.59 3khkA1 LYS 449 HD3 0.00 0.01 -0.08 -0.04 1.68 1.57 3khkA1 LYS 449 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.89 3khkA1 LYS 449 HE3 -0.00 -0.01 -0.09 -0.04 2.99 2.85 3khkA1 ASN 450 H -0.00 0.10 0.13 -0.55 8.53 8.21 3khkA1 ASN 450 HA 0.00 -0.02 0.39 -0.75 4.76 4.38 3khkA1 ASN 450 HB2 0.02 0.12 -0.06 -0.04 2.88 2.92 3khkA1 ASN 450 HB3 0.02 0.03 0.14 -0.04 2.79 2.94 3khkA1 ASN 450 HD21 0.02 -0.02 0.02 -0.04 7.03 7.00 3khkA1 ASN 450 HD22 0.03 0.09 0.00 -0.04 7.74 7.82 3khkA1 GLY 451 H -0.01 0.00 -0.16 -0.55 8.43 7.72 3khkA1 GLY 451 HA2 -0.01 -0.08 0.34 -0.51 4.01 3.74 3khkA1 GLY 451 HA3 -0.01 0.14 0.60 -0.51 4.01 4.23 3khkA1 LYS 452 H -0.03 0.87 -0.18 -0.55 8.42 8.53 3khkA1 LYS 452 HA -0.07 0.15 0.48 -0.75 4.32 4.13 3khkA1 LYS 452 HB2 -0.05 -0.01 0.07 -0.04 1.87 1.85 3khkA1 LYS 452 HB3 -0.10 0.07 0.12 -0.04 1.79 1.84 3khkA1 LYS 452 HG2 -0.06 -0.08 -0.09 -0.04 1.46 1.18 3khkA1 LYS 452 HG3 -0.02 0.14 0.03 -0.04 1.46 1.57 3khkA1 LYS 452 HD2 -0.08 -0.01 0.03 -0.04 1.69 1.60 3khkA1 LYS 452 HD3 -0.06 -0.03 0.02 -0.04 1.68 1.57 3khkA1 LYS 452 HE2 -0.00 0.04 0.01 -0.04 2.99 2.99 3khkA1 LYS 452 HE3 0.04 -0.00 0.02 -0.04 2.99 3.00 3khkA1 ARG 453 H -0.13 0.73 0.34 -0.55 8.46 8.85 3khkA1 ARG 453 HA -0.06 -0.01 0.71 -0.75 4.34 4.22 3khkA1 ARG 453 HB2 -0.08 -0.14 0.04 -0.04 1.90 1.68 3khkA1 ARG 453 HB3 -0.08 0.07 -0.00 -0.04 1.80 1.74 3khkA1 ARG 453 HG2 -0.24 0.26 -0.02 -0.04 1.67 1.62 3khkA1 ARG 453 HG3 -0.19 -0.04 -0.40 -0.04 1.67 1.00 3khkA1 ARG 453 HD2 -0.10 -0.14 -0.17 -0.04 3.22 2.77 3khkA1 ARG 453 HD3 -0.12 0.03 -0.64 -0.04 3.22 2.45 3khkA1 ASP 454 H -0.06 0.05 0.15 -0.55 8.40 7.99 3khkA1 ASP 454 HA -0.06 0.20 0.51 -0.75 4.63 4.53 3khkA1 ASP 454 HB2 -0.03 -0.11 0.21 -0.04 2.71 2.73 3khkA1 ASP 454 HB3 -0.04 -0.01 0.26 -0.04 2.70 2.88 3khkA1 ARG 455 H -0.11 0.71 0.34 -0.55 8.46 8.85 3khkA1 ARG 455 HA -0.14 0.14 0.88 -0.75 4.34 4.47 3khkA1 ARG 455 HB2 -0.51 -0.10 0.14 -0.04 1.90 1.40 3khkA1 ARG 455 HB3 -0.50 0.04 -0.07 -0.04 1.80 1.23 3khkA1 ARG 455 HG2 -0.17 0.16 0.17 -0.04 1.67 1.78 3khkA1 ARG 455 HG3 -0.23 -0.05 0.07 -0.04 1.67 1.42 3khkA1 ARG 455 HD2 -1.38 -0.04 0.00 -0.04 3.22 1.76 3khkA1 ARG 455 HD3 -0.46 0.14 0.12 -0.04 3.22 2.97 3khkA1 ARG 456 H -0.02 0.02 -0.24 -0.55 8.46 7.67 3khkA1 ARG 456 HA 0.05 0.12 0.50 -0.75 4.34 4.26 3khkA1 ARG 456 HB2 0.01 -0.03 0.05 -0.04 1.90 1.89 3khkA1 ARG 456 HB3 0.04 0.00 -0.02 -0.04 1.80 1.78 3khkA1 ARG 456 HG2 0.04 0.09 0.05 -0.04 1.67 1.81 3khkA1 ARG 456 HG3 0.02 -0.02 -0.04 -0.04 1.67 1.59 3khkA1 ARG 456 HD2 0.02 -0.00 -0.00 -0.04 3.22 3.20 3khkA1 ARG 456 HD3 0.02 0.03 -0.00 -0.04 3.22 3.23 3khkA1 GLY 457 H 0.08 0.22 0.20 -0.55 8.43 8.38 3khkA1 GLY 457 HA2 0.09 0.03 0.40 -0.51 4.01 4.01 3khkA1 GLY 457 HA3 0.07 -0.03 0.53 -0.51 4.01 4.07 3khkA1 GLN 458 H 0.13 0.44 -0.35 -0.55 8.47 8.15 3khkA1 GLN 458 HA 0.19 0.18 0.84 -0.75 4.36 4.81 3khkA1 GLN 458 HB2 0.20 0.24 0.08 -0.04 2.15 2.63 3khkA1 GLN 458 HB3 0.48 -0.09 -0.01 -0.04 2.02 2.36 3khkA1 GLN 458 HG2 0.13 -0.14 -0.22 -0.04 2.40 2.12 3khkA1 GLN 458 HG3 0.06 0.20 -0.20 -0.04 2.39 2.41 3khkA1 GLN 458 HE21 0.05 -0.04 -0.02 -0.04 6.97 6.92 3khkA1 GLN 458 HE22 0.05 -0.02 -0.04 -0.04 7.69 7.64 3khkA1 VAL 459 H 0.15 0.52 0.29 -0.55 8.24 8.65 3khkA1 VAL 459 HA -0.21 0.32 0.69 -0.75 4.13 4.18 3khkA1 VAL 459 HB -0.07 -0.15 -0.04 -0.04 2.12 1.82 3khkA1 VAL 459 HG13 -0.88 -0.03 -0.40 -0.04 0.97 -0.39 3khkA1 VAL 459 HG23 -0.01 0.06 -0.39 -0.04 0.95 0.57 3khkA1 LEU 460 H -1.34 0.63 0.16 -0.55 8.37 7.27 3khkA1 LEU 460 HA -1.02 0.14 1.08 -0.75 4.35 3.81 3khkA1 LEU 460 HB2 -3.53 0.03 0.04 -0.04 1.64 -1.86 3khkA1 LEU 460 HB3 -1.35 0.06 0.22 -0.04 1.64 0.52 3khkA1 LEU 460 HG -0.69 -0.03 -0.52 -0.04 1.64 0.36 3khkA1 LEU 460 HD13 -1.10 0.02 -0.10 -0.04 0.93 -0.29 3khkA1 LEU 460 HD23 -0.35 -0.01 -0.11 -0.04 0.89 0.38 3khkA1 PHE 461 H -0.20 0.57 0.38 -0.55 8.34 8.54 3khkA1 PHE 461 HA -0.36 0.18 0.99 -0.75 4.62 4.68 3khkA1 PHE 461 HB2 -0.22 0.05 0.15 -0.04 3.15 3.09 3khkA1 PHE 461 HB3 -0.20 -0.06 -0.03 -0.04 3.06 2.74 3khkA1 PHE 461 HD2 -0.35 0.05 -0.06 -0.04 7.28 6.88 3khkA1 PHE 461 HE2 -0.39 0.07 -0.12 -0.04 7.38 6.90 3khkA1 PHE 461 HZ -0.37 0.01 -0.16 -0.04 7.32 6.75 3khkA1 ILE 462 H -0.19 0.67 0.44 -0.55 8.25 8.61 3khkA1 ILE 462 HA -0.31 0.28 0.97 -0.75 4.18 4.37 3khkA1 ILE 462 HB -0.26 -0.05 0.15 -0.04 1.89 1.69 3khkA1 ILE 462 HG12 -0.49 0.02 -0.01 -0.04 1.49 0.97 3khkA1 ILE 462 HG13 -0.38 -0.01 -0.48 -0.04 1.21 0.30 3khkA1 ILE 462 HG23 -0.53 -0.03 -0.14 -0.04 0.93 0.19 3khkA1 ILE 462 HD13 -0.23 -0.01 -0.07 -0.04 0.88 0.52 3khkA1 ASP 463 H -0.16 0.85 0.24 -0.55 8.40 8.79 3khkA1 ASP 463 HA -0.00 0.01 0.99 -0.75 4.63 4.88 3khkA1 ASP 463 HB2 0.03 -0.01 -0.12 -0.04 2.71 2.57 3khkA1 ASP 463 HB3 0.07 0.23 0.14 -0.04 2.70 3.10 3khkA1 ALA 464 H 0.05 0.44 0.16 -0.55 8.40 8.51 3khkA1 ALA 464 HA 0.22 0.15 0.76 -0.75 4.34 4.72 3khkA1 ALA 464 HB3 0.13 0.05 0.12 -0.04 1.41 1.67 3khkA1 ARG 465 H 0.10 0.11 -0.40 -0.55 8.46 7.72 3khkA1 ARG 465 HA 0.10 -0.02 0.11 -0.75 4.34 3.76 3khkA1 ARG 465 HB2 0.07 0.04 0.00 -0.04 1.90 1.97 3khkA1 ARG 465 HB3 0.06 0.06 -0.10 -0.04 1.80 1.78 3khkA1 ARG 465 HG2 0.04 0.01 -0.02 -0.04 1.67 1.66 3khkA1 ARG 465 HG3 0.05 -0.07 -0.11 -0.04 1.67 1.50 3khkA1 ARG 465 HD2 0.04 -0.03 -0.19 -0.04 3.22 3.01 3khkA1 ARG 465 HD3 0.05 0.03 -0.06 -0.04 3.22 3.20 3khkA1 LYS 466 H 0.13 0.08 -0.35 -0.55 8.42 7.73 3khkA1 LYS 466 HA 0.08 0.17 0.70 -0.75 4.32 4.51 3khkA1 LYS 466 HB2 0.08 0.02 0.01 -0.04 1.87 1.94 3khkA1 LYS 466 HB3 0.06 0.01 0.05 -0.04 1.79 1.86 3khkA1 LYS 466 HG2 0.05 0.01 -0.07 -0.04 1.46 1.41 3khkA1 LYS 466 HG3 0.07 -0.04 -0.08 -0.04 1.46 1.37 3khkA1 LYS 466 HD2 0.04 -0.00 -0.01 -0.04 1.69 1.68 3khkA1 LYS 466 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.65 3khkA1 LYS 466 HE2 0.07 0.05 -0.01 -0.04 2.99 3.06 3khkA1 LYS 466 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.98 3khkA1 LEU 467 H 0.17 0.13 -0.12 -0.55 8.37 8.01 3khkA1 LEU 467 HA 0.12 0.06 0.42 -0.75 4.35 4.20 3khkA1 LEU 467 HB2 0.25 0.02 0.01 -0.04 1.64 1.88 3khkA1 LEU 467 HB3 0.07 -0.13 0.14 -0.04 1.64 1.68 3khkA1 LEU 467 HG 0.17 -0.03 0.12 -0.04 1.64 1.87 3khkA1 LEU 467 HD13 0.02 -0.00 0.02 -0.04 0.93 0.92 3khkA1 LEU 467 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 3khkA1 GLY 468 H 0.22 -0.01 0.18 -0.55 8.43 8.28 3khkA1 GLY 468 HA2 0.44 -0.17 0.51 -0.51 4.01 4.28 3khkA1 GLY 468 HA3 0.28 0.16 0.64 -0.51 4.01 4.58 3khkA1 TYR 469 H 0.14 0.51 0.38 -0.55 8.29 8.76 3khkA1 TYR 469 HA 0.03 0.25 0.93 -0.75 4.56 5.02 3khkA1 TYR 469 HB2 0.02 0.06 0.01 -0.04 3.06 3.11 3khkA1 TYR 469 HB3 0.04 -0.04 -0.08 -0.04 2.98 2.86 3khkA1 TYR 469 HD2 0.05 0.04 -0.15 -0.04 7.15 7.04 3khkA1 TYR 469 HE2 0.03 0.01 -0.41 -0.04 6.85 6.45 3khkA1 MET 470 H 0.09 0.15 0.10 -0.55 8.47 8.27 3khkA1 MET 470 HA -0.12 0.23 0.51 -0.75 4.52 4.39 3khkA1 MET 470 HB2 0.02 -0.10 0.16 -0.04 2.15 2.20 3khkA1 MET 470 HB3 -0.02 0.23 0.02 -0.04 2.03 2.21 3khkA1 MET 470 HG2 -0.03 0.07 -0.07 -0.04 2.63 2.56 3khkA1 MET 470 HG3 0.01 -0.07 0.02 -0.04 2.56 2.48 3khkA1 MET 470 HE3 0.01 -0.03 0.02 -0.04 2.10 2.05 3khkA1 LYS 471 H -0.30 0.18 0.04 -0.55 8.42 7.78 3khkA1 LYS 471 HA -0.23 0.01 0.31 -0.75 4.32 3.66 3khkA1 LYS 471 HB2 -0.38 -0.04 -0.16 -0.04 1.87 1.25 3khkA1 LYS 471 HB3 -0.24 -0.14 -0.14 -0.04 1.79 1.22 3khkA1 LYS 471 HG2 -0.29 -0.00 -0.28 -0.04 1.46 0.84 3khkA1 LYS 471 HG3 -0.24 0.02 -0.08 -0.04 1.46 1.13 3khkA1 LYS 471 HD2 -0.40 -0.03 -0.06 -0.04 1.69 1.17 3khkA1 LYS 471 HD3 -0.62 -0.02 -0.05 -0.04 1.68 0.95 3khkA1 LYS 471 HE2 -2.11 -0.03 -0.02 -0.04 2.99 0.78 3khkA1 LYS 471 HE3 -0.71 0.02 -0.06 -0.04 2.99 2.20 3khkA1 ASP 472 H -0.13 -0.01 -0.11 -0.55 8.40 7.60 3khkA1 ASP 472 HA -0.06 0.27 0.58 -0.75 4.63 4.66 3khkA1 ASP 472 HB2 -0.07 -0.01 0.20 -0.04 2.71 2.80 3khkA1 ASP 472 HB3 -0.12 0.08 0.02 -0.04 2.70 2.64 3khkA1 ARG 473 H -0.04 0.12 0.12 -0.55 8.46 8.10 3khkA1 ARG 473 HA -0.02 0.15 0.45 -0.75 4.34 4.17 3khkA1 ARG 473 HB2 -0.02 0.01 0.12 -0.04 1.90 1.97 3khkA1 ARG 473 HB3 -0.02 -0.06 0.09 -0.04 1.80 1.77 3khkA1 ARG 473 HG2 -0.01 0.04 -0.12 -0.04 1.67 1.53 3khkA1 ARG 473 HG3 -0.01 0.03 0.07 -0.04 1.67 1.71 3khkA1 ARG 473 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 3khkA1 ARG 473 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 3khkA1 VAL 474 H -0.05 -0.18 -0.15 -0.55 8.24 7.31 3khkA1 VAL 474 HA -0.02 0.30 0.99 -0.75 4.13 4.64 3khkA1 VAL 474 HB -0.02 0.04 0.02 -0.04 2.12 2.12 3khkA1 VAL 474 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.75 3khkA1 VAL 474 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.85 3khkA1 LEU 475 H -0.07 -0.20 0.02 -0.55 8.37 7.58 3khkA1 LEU 475 HA -0.05 0.43 0.38 -0.75 4.35 4.36 3khkA1 LEU 475 HB2 -0.15 -0.24 0.08 -0.04 1.64 1.29 3khkA1 LEU 475 HB3 -0.12 0.05 0.07 -0.04 1.64 1.61 3khkA1 LEU 475 HG -0.07 -0.08 0.05 -0.04 1.64 1.51 3khkA1 LEU 475 HD13 -0.21 -0.01 0.01 -0.04 0.93 0.68 3khkA1 LEU 475 HD23 0.05 0.03 -0.03 -0.04 0.89 0.91 3khkA1 ARG 476 H -0.08 0.34 0.14 -0.55 8.46 8.31 3khkA1 ARG 476 HA -0.23 0.26 0.74 -0.75 4.34 4.35 3khkA1 ARG 476 HB2 -0.12 -0.11 -0.23 -0.04 1.90 1.40 3khkA1 ARG 476 HB3 -0.17 0.05 -0.08 -0.04 1.80 1.55 3khkA1 ARG 476 HG2 -0.08 0.15 -0.24 -0.04 1.67 1.47 3khkA1 ARG 476 HG3 -0.04 -0.05 -0.19 -0.04 1.67 1.35 3khkA1 ARG 476 HD2 -0.04 -0.11 -0.38 -0.04 3.22 2.65 3khkA1 ARG 476 HD3 -0.01 -0.02 -0.30 -0.04 3.22 2.85 3khkA1 ASP 477 H -0.52 0.64 0.37 -0.55 8.40 8.34 3khkA1 ASP 477 HA -0.24 0.08 0.72 -0.75 4.63 4.44 3khkA1 ASP 477 HB2 -0.32 -0.02 -0.11 -0.04 2.71 2.22 3khkA1 ASP 477 HB3 -0.44 0.04 -0.05 -0.04 2.70 2.21 3khkA1 PHE 478 H 0.06 0.13 0.17 -0.55 8.34 8.16 3khkA1 PHE 478 HA 0.19 0.12 0.97 -0.75 4.62 5.14 3khkA1 PHE 478 HB2 0.08 -0.04 0.07 -0.04 3.15 3.22 3khkA1 PHE 478 HB3 0.09 -0.01 0.00 -0.04 3.06 3.10 3khkA1 PHE 478 HD2 0.06 -0.03 -0.11 -0.04 7.28 7.16 3khkA1 PHE 478 HE2 0.04 0.11 -0.26 -0.04 7.38 7.23 3khkA1 PHE 478 HZ 0.04 0.10 -0.07 -0.04 7.32 7.35 3khkA1 LYS 479 H 0.31 0.12 0.19 -0.55 8.42 8.48 3khkA1 LYS 479 HA 0.14 0.26 0.79 -0.75 4.32 4.75 3khkA1 LYS 479 HB2 0.00 -0.02 0.13 -0.04 1.87 1.94 3khkA1 LYS 479 HB3 -0.01 -0.00 0.13 -0.04 1.79 1.87 3khkA1 LYS 479 HG2 -0.14 0.06 0.05 -0.04 1.46 1.39 3khkA1 LYS 479 HG3 -0.21 -0.00 -0.10 -0.04 1.46 1.11 3khkA1 LYS 479 HD2 -0.27 -0.04 0.00 -0.04 1.69 1.35 3khkA1 LYS 479 HD3 -0.24 0.05 0.00 -0.04 1.68 1.45 3khkA1 LYS 479 HE2 -1.87 -0.01 -0.09 -0.04 2.99 0.98 3khkA1 LYS 479 HE3 -1.17 0.01 -0.06 -0.04 2.99 1.73 3khkA1 ASP 480 H 0.05 0.25 0.10 -0.55 8.40 8.25 3khkA1 ASP 480 HA 0.07 0.05 0.10 -0.75 4.63 4.09 3khkA1 ASP 480 HB2 0.04 0.01 0.11 -0.04 2.71 2.83 3khkA1 ASP 480 HB3 0.04 0.09 0.02 -0.04 2.70 2.81 3khkA1 GLU 481 H 0.02 -0.01 -0.59 -0.55 8.60 7.47 3khkA1 GLU 481 HA 0.00 0.16 0.52 -0.75 4.29 4.21 3khkA1 GLU 481 HB2 -0.00 0.06 0.04 -0.04 2.09 2.15 3khkA1 GLU 481 HB3 0.01 -0.10 0.03 -0.04 1.99 1.89 3khkA1 GLU 481 HG2 -0.01 0.02 -0.35 -0.04 2.34 1.95 3khkA1 GLU 481 HG3 -0.01 0.06 -0.03 -0.04 2.34 2.33 3khkA1 ASP 482 H 0.03 0.22 0.03 -0.55 8.40 8.13 3khkA1 ASP 482 HA -0.08 0.10 0.51 -0.75 4.63 4.41 3khkA1 ASP 482 HB2 -0.02 -0.03 0.22 -0.04 2.71 2.84 3khkA1 ASP 482 HB3 -0.52 0.07 -0.01 -0.04 2.70 2.20 3khkA1 ILE 483 H -0.08 0.20 -0.12 -0.55 8.25 7.69 3khkA1 ILE 483 HA -0.15 0.03 0.32 -0.75 4.18 3.63 3khkA1 ILE 483 HB 0.03 -0.02 -0.02 -0.04 1.89 1.84 3khkA1 ILE 483 HG12 0.07 0.02 -0.09 -0.04 1.49 1.45 3khkA1 ILE 483 HG13 0.07 -0.09 -0.14 -0.04 1.21 1.01 3khkA1 ILE 483 HG23 0.05 0.03 -0.22 -0.04 0.93 0.74 3khkA1 ILE 483 HD13 0.13 -0.02 -0.21 -0.04 0.88 0.74 3khkA1 GLN 484 H 0.00 0.67 -0.31 -0.55 8.47 8.28 3khkA1 GLN 484 HA 0.04 0.01 0.23 -0.75 4.36 3.89 3khkA1 GLN 484 HB2 0.02 0.21 0.19 -0.04 2.15 2.54 3khkA1 GLN 484 HB3 0.01 0.02 0.15 -0.04 2.02 2.16 3khkA1 GLN 484 HG2 0.02 -0.04 -0.03 -0.04 2.40 2.31 3khkA1 GLN 484 HG3 0.04 -0.01 -0.13 -0.04 2.39 2.24 3khkA1 GLN 484 HE21 0.13 0.06 -0.04 -0.04 6.97 7.08 3khkA1 GLN 484 HE22 0.07 -0.05 0.01 -0.04 7.69 7.68 3khkA1 LYS 485 H -0.01 0.57 -0.06 -0.55 8.42 8.36 3khkA1 LYS 485 HA 0.04 -0.01 0.43 -0.75 4.32 4.03 3khkA1 LYS 485 HB2 -0.02 -0.01 0.18 -0.04 1.87 1.98 3khkA1 LYS 485 HB3 -0.01 0.16 0.23 -0.04 1.79 2.12 3khkA1 LYS 485 HG2 0.23 0.00 -0.15 -0.04 1.46 1.50 3khkA1 LYS 485 HG3 0.03 -0.01 0.02 -0.04 1.46 1.46 3khkA1 LYS 485 HD2 -0.14 -0.02 0.03 -0.04 1.69 1.51 3khkA1 LYS 485 HD3 -0.16 -0.05 0.02 -0.04 1.68 1.45 3khkA1 LYS 485 HE2 -1.50 0.02 -0.04 -0.04 2.99 1.43 3khkA1 LYS 485 HE3 -0.41 0.01 -0.01 -0.04 2.99 2.54 3khkA1 LEU 486 H -0.02 0.47 -0.21 -0.55 8.37 8.07 3khkA1 LEU 486 HA 0.08 -0.04 0.16 -0.75 4.35 3.80 3khkA1 LEU 486 HB2 -0.09 0.07 0.07 -0.04 1.64 1.65 3khkA1 LEU 486 HB3 -0.07 -0.03 -0.05 -0.04 1.64 1.45 3khkA1 LEU 486 HG -0.03 0.08 0.02 -0.04 1.64 1.67 3khkA1 LEU 486 HD13 -0.28 -0.04 -0.12 -0.04 0.93 0.45 3khkA1 LEU 486 HD23 0.13 -0.01 -0.07 -0.04 0.89 0.90 3khkA1 ALA 487 H -0.03 0.70 0.01 -0.55 8.40 8.53 3khkA1 ALA 487 HA -0.14 0.04 0.40 -0.75 4.34 3.88 3khkA1 ALA 487 HB3 -0.01 -0.00 -0.04 -0.04 1.41 1.32 3khkA1 ASP 488 H 0.01 0.88 -0.10 -0.55 8.40 8.64 3khkA1 ASP 488 HA 0.02 0.01 0.18 -0.75 4.63 4.09 3khkA1 ASP 488 HB2 0.07 0.03 0.11 -0.04 2.71 2.87 3khkA1 ASP 488 HB3 0.08 -0.07 0.01 -0.04 2.70 2.67 3khkA1 THR 489 H 0.11 1.01 0.13 -0.55 8.28 8.98 3khkA1 THR 489 HA 0.24 -0.03 0.43 -0.75 4.39 4.28 3khkA1 THR 489 HB 0.11 0.02 0.14 -0.04 4.32 4.55 3khkA1 THR 489 HG23 0.18 -0.02 -0.09 -0.04 1.22 1.25 3khkA1 PHE 490 H 0.14 0.51 -0.13 -0.55 8.34 8.30 3khkA1 PHE 490 HA -0.05 -0.08 0.06 -0.75 4.62 3.80 3khkA1 PHE 490 HB2 -0.22 -0.11 0.03 -0.04 3.15 2.81 3khkA1 PHE 490 HB3 -0.17 0.26 0.13 -0.04 3.06 3.24 3khkA1 PHE 490 HD2 -0.22 -0.01 -0.01 -0.04 7.28 7.00 3khkA1 PHE 490 HE2 -0.14 0.22 -0.07 -0.04 7.38 7.35 3khkA1 PHE 490 HZ -0.62 0.03 -0.10 -0.04 7.32 6.60 3khkA1 HIS 491 H -0.03 0.41 -0.23 -0.55 8.41 8.02 3khkA1 HIS 491 HA -0.49 0.10 0.52 -0.75 4.63 4.01 3khkA1 HIS 491 HB2 0.02 0.04 0.11 -0.04 3.26 3.38 3khkA1 HIS 491 HB3 -0.04 -0.05 0.00 -0.04 3.20 3.08 3khkA1 HIS 491 HD2 -0.54 -0.06 -0.09 -0.04 6.97 6.23 3khkA1 HIS 491 HE1 0.15 0.01 -0.01 -0.04 7.75 7.85 3khkA1 ASN 492 H 0.16 0.59 0.04 -0.55 8.53 8.78 3khkA1 ASN 492 HA 0.11 -0.01 0.44 -0.75 4.76 4.55 3khkA1 ASN 492 HB2 0.30 0.25 0.26 -0.04 2.88 3.65 3khkA1 ASN 492 HB3 0.22 -0.06 0.07 -0.04 2.79 2.98 3khkA1 ASN 492 HD21 0.11 -0.12 -0.02 -0.04 7.03 6.96 3khkA1 ASN 492 HD22 0.16 -0.06 0.02 -0.04 7.74 7.83 3khkA1 TRP 493 H 0.33 0.33 -0.25 -0.55 7.97 7.83 3khkA1 TRP 493 HA 0.31 -0.02 0.22 -0.75 4.62 4.37 3khkA1 TRP 493 HB2 -0.65 -0.09 -0.04 -0.04 3.23 2.41 3khkA1 TRP 493 HB3 -0.24 0.22 -0.01 -0.04 3.23 3.16 3khkA1 TRP 493 HD1 -1.67 -0.10 -0.10 -0.04 7.22 5.31 3khkA1 TRP 493 HE1 -0.35 -0.08 -0.16 -0.04 10.20 9.57 3khkA1 TRP 493 HE3 -0.17 0.16 -0.15 -0.04 7.59 7.39 3khkA1 TRP 493 HZ2 -0.11 -0.14 -0.39 -0.04 7.44 6.76 3khkA1 TRP 493 HZ3 0.03 0.01 -0.03 -0.04 7.13 7.11 3khkA1 TRP 493 HH2 -0.04 0.17 -0.03 -0.04 7.19 7.24 3khkA1 GLN 494 H -0.01 0.35 -0.56 -0.55 8.47 7.71 3khkA1 GLN 494 HA -0.52 0.05 0.58 -0.75 4.36 3.71 3khkA1 GLN 494 HB2 -0.16 0.31 0.18 -0.04 2.15 2.44 3khkA1 GLN 494 HB3 -0.17 -0.09 0.12 -0.04 2.02 1.84 3khkA1 GLN 494 HG2 -0.05 -0.06 0.03 -0.04 2.40 2.27 3khkA1 GLN 494 HG3 -0.36 0.24 0.14 -0.04 2.39 2.36 3khkA1 GLN 494 HE21 0.06 0.04 -0.02 -0.04 6.97 7.00 3khkA1 GLN 494 HE22 0.11 -0.05 -0.03 -0.04 7.69 7.67 3khkA1 GLN 495 H -0.03 0.50 -0.31 -0.55 8.47 8.08 3khkA1 GLN 495 HA -0.07 0.11 0.72 -0.75 4.36 4.37 3khkA1 GLN 495 HB2 0.03 -0.03 0.14 -0.04 2.15 2.24 3khkA1 GLN 495 HB3 -0.00 -0.09 0.09 -0.04 2.02 1.98 3khkA1 GLN 495 HG2 -0.04 0.07 -0.23 -0.04 2.40 2.17 3khkA1 GLN 495 HG3 -0.03 0.24 -0.10 -0.04 2.39 2.46 3khkA1 GLN 495 HE21 0.01 -0.08 -0.05 -0.04 6.97 6.82 3khkA1 GLN 495 HE22 -0.04 0.07 -0.08 -0.04 7.69 7.60 3khkA1 GLU 496 H 0.03 0.59 0.04 -0.55 8.60 8.71 3khkA1 GLU 496 HA -0.00 -0.03 0.37 -0.75 4.29 3.87 3khkA1 TRP 497 H 0.08 0.21 0.09 -0.55 7.97 7.81 3khkA1 TRP 497 HA 0.01 0.04 0.65 -0.75 4.62 4.56 3khkA1 TRP 497 HB2 0.01 0.12 -0.25 -0.04 3.23 3.06 3khkA1 TRP 497 HB3 -0.07 0.05 -0.02 -0.04 3.23 3.15 3khkA1 TRP 497 HD1 0.08 -0.06 -0.40 -0.04 7.22 6.80 3khkA1 TRP 497 HE1 -0.06 -0.13 -0.18 -0.04 10.20 9.79 3khkA1 TRP 497 HE3 0.19 0.12 -0.14 -0.04 7.59 7.72 3khkA1 TRP 497 HZ2 -0.00 -0.11 -0.43 -0.04 7.44 6.86 3khkA1 TRP 497 HZ3 0.13 0.03 -0.08 -0.04 7.13 7.17 3khkA1 TRP 497 HH2 0.07 0.01 -0.16 -0.04 7.19 7.08 3khkA1 SER 498 H -0.53 0.22 0.21 -0.55 8.46 7.82 3khkA1 SER 498 HA 0.07 0.23 0.71 -0.75 4.49 4.74 3khkA1 SER 498 HB2 -0.05 0.12 -0.13 -0.04 3.95 3.84 3khkA1 SER 498 HB3 -0.13 -0.07 0.02 -0.04 3.93 3.71 3khkA1 GLU 499 H -0.01 0.21 0.16 -0.55 8.60 8.41 3khkA1 GLU 499 HA -0.05 0.06 0.28 -0.75 4.29 3.83 3khkA1 GLU 500 H -0.15 -0.03 -0.57 -0.55 8.60 7.30 3khkA1 GLU 500 HA -0.10 0.08 0.52 -0.75 4.29 4.04 3khkA1 ASN 501 H -0.58 0.44 0.06 -0.55 8.53 7.90 3khkA1 ASN 501 HA -0.44 0.09 0.38 -0.75 4.76 4.04 3khkA1 ASN 501 HB2 -3.04 -0.01 0.05 -0.04 2.88 -0.15 3khkA1 ASN 501 HB3 -1.53 0.04 0.08 -0.04 2.79 1.33 3khkA1 ASN 501 HD21 -0.26 -0.02 -0.03 -0.04 7.03 6.68 3khkA1 ASN 501 HD22 -0.35 0.04 -0.01 -0.04 7.74 7.39 3khkA1 ASN 502 H -0.20 0.04 -0.35 -0.55 8.53 7.47 3khkA1 ASN 502 HA 0.46 0.00 0.34 -0.75 4.76 4.82 3khkA1 ASN 502 HB2 0.00 0.20 0.05 -0.04 2.88 3.09 3khkA1 ASN 502 HB3 0.12 -0.05 0.07 -0.04 2.79 2.90 3khkA1 ASN 502 HD21 -0.63 -0.05 0.08 -0.04 7.03 6.40 3khkA1 ASN 502 HD22 -0.18 0.08 0.12 -0.04 7.74 7.72 3khkA1 GLN 503 H 0.26 0.48 0.15 -0.55 8.47 8.82 3khkA1 GLN 503 HA 0.14 0.14 0.82 -0.75 4.36 4.70 3khkA1 GLN 503 HB2 0.31 0.20 -0.15 -0.04 2.15 2.48 3khkA1 GLN 503 HB3 0.46 -0.21 0.22 -0.04 2.02 2.44 3khkA1 GLN 503 HG2 0.15 -0.03 -0.01 -0.04 2.40 2.47 3khkA1 GLN 503 HG3 0.11 0.04 0.08 -0.04 2.39 2.58 3khkA1 GLN 503 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 3khkA1 GLN 503 HE22 -0.03 -0.03 -0.00 -0.04 7.69 7.59 3khkA1 ALA 504 H 0.12 0.19 0.11 -0.55 8.40 8.27 3khkA1 ALA 504 HA 0.17 -0.03 0.36 -0.75 4.34 4.08 3khkA1 ALA 504 HB3 0.09 0.01 0.13 -0.04 1.41 1.60 3khkA1 GLY 505 H 0.12 -0.04 0.13 -0.55 8.43 8.09 3khkA1 GLY 505 HA2 0.09 0.01 0.24 -0.51 4.01 3.84 3khkA1 GLY 505 HA3 0.11 0.15 0.55 -0.51 4.01 4.31 3khkA1 PHE 506 H 0.25 0.43 -0.19 -0.55 8.34 8.27 3khkA1 PHE 506 HA 0.06 0.20 0.99 -0.75 4.62 5.11 3khkA1 PHE 506 HB2 0.06 -0.03 -0.11 -0.04 3.15 3.03 3khkA1 PHE 506 HB3 0.09 0.11 0.09 -0.04 3.06 3.30 3khkA1 PHE 506 HD2 0.07 0.10 0.02 -0.04 7.28 7.43 3khkA1 PHE 506 HE2 0.04 -0.02 -0.06 -0.04 7.38 7.30 3khkA1 PHE 506 HZ 0.01 -0.03 -0.12 -0.04 7.32 7.14 3khkA1 CYS 507 H 0.22 0.47 0.31 -0.55 8.50 8.96 3khkA1 CYS 507 HA -0.10 0.23 0.72 -0.75 4.58 4.68 3khkA1 CYS 507 HB2 -0.13 0.07 0.12 -0.04 2.97 2.99 3khkA1 CYS 507 HB3 -0.50 0.02 0.07 -0.04 2.97 2.51 3khkA1 PHE 508 H 0.02 0.78 0.35 -0.55 8.34 8.94 3khkA1 PHE 508 HA 0.20 -0.03 0.59 -0.75 4.62 4.62 3khkA1 PHE 508 HB2 0.08 0.05 -0.14 -0.04 3.15 3.10 3khkA1 PHE 508 HB3 0.03 0.00 0.00 -0.04 3.06 3.05 3khkA1 PHE 508 HD2 0.07 -0.05 -0.24 -0.04 7.28 7.02 3khkA1 PHE 508 HE2 0.09 -0.01 -0.05 -0.04 7.38 7.37 3khkA1 PHE 508 HZ 0.09 -0.04 -0.00 -0.04 7.32 7.32 3khkA1 SER 509 H -0.49 0.11 0.12 -0.55 8.46 7.65 3khkA1 SER 509 HA -0.14 0.31 1.02 -0.75 4.49 4.93 3khkA1 SER 509 HB2 -0.53 -0.00 -0.08 -0.04 3.95 3.30 3khkA1 SER 509 HB3 0.12 -0.10 0.08 -0.04 3.93 3.99 3khkA1 ALA 510 H 0.13 0.63 0.35 -0.55 8.40 8.96 3khkA1 ALA 510 HA 0.26 0.10 0.92 -0.75 4.34 4.87 3khkA1 ALA 510 HB3 0.07 -0.00 0.01 -0.04 1.41 1.45 3khkA1 ASP 511 H 0.13 -0.03 0.20 -0.55 8.40 8.15 3khkA1 ASP 511 HA 0.11 0.65 0.96 -0.75 4.63 5.60 3khkA1 ASP 511 HB2 0.09 0.06 0.16 -0.04 2.71 2.98 3khkA1 ASP 511 HB3 0.11 0.07 -0.04 -0.04 2.70 2.80 3khkA1 LEU 512 H 0.08 0.30 0.23 -0.55 8.37 8.44 3khkA1 LEU 512 HA 0.06 0.10 0.25 -0.75 4.35 4.00 3khkA1 LEU 512 HB2 0.09 0.14 0.15 -0.04 1.64 1.98 3khkA1 LEU 512 HB3 0.07 -0.05 0.15 -0.04 1.64 1.77 3khkA1 LEU 512 HG 0.08 -0.07 -0.18 -0.04 1.64 1.43 3khkA1 LEU 512 HD13 0.18 -0.01 0.02 -0.04 0.93 1.08 3khkA1 LEU 512 HD23 0.10 0.04 0.04 -0.04 0.89 1.02 3khkA1 ALA 513 H 0.05 0.03 -0.48 -0.55 8.40 7.45 3khkA1 ALA 513 HA 0.01 0.11 0.26 -0.75 4.34 3.97 3khkA1 ALA 513 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 3khkA1 LEU 514 H 0.05 0.15 0.04 -0.55 8.37 8.05 3khkA1 LEU 514 HA -0.00 0.08 0.38 -0.75 4.35 4.05 3khkA1 LEU 514 HB2 0.08 -0.01 0.13 -0.04 1.64 1.79 3khkA1 LEU 514 HB3 0.10 0.03 0.11 -0.04 1.64 1.84 3khkA1 LEU 514 HG 0.08 0.03 -0.14 -0.04 1.64 1.57 3khkA1 LEU 514 HD13 -0.05 -0.01 0.03 -0.04 0.93 0.86 3khkA1 LEU 514 HD23 0.05 0.01 -0.03 -0.04 0.89 0.88 3khkA1 ILE 515 H -0.02 0.37 -0.28 -0.55 8.25 7.76 3khkA1 ILE 515 HA 0.02 0.11 0.44 -0.75 4.18 4.00 3khkA1 ILE 515 HB -0.16 0.13 -0.06 -0.04 1.89 1.76 3khkA1 ILE 515 HG12 -0.00 0.04 -0.13 -0.04 1.49 1.36 3khkA1 ILE 515 HG13 0.03 -0.12 -0.11 -0.04 1.21 0.97 3khkA1 ILE 515 HG23 -0.13 0.02 -0.17 -0.04 0.93 0.60 3khkA1 ILE 515 HD13 0.12 0.02 -0.24 -0.04 0.88 0.75 3khkA1 ARG 516 H -0.23 0.40 -0.24 -0.55 8.46 7.84 3khkA1 ARG 516 HA -0.66 0.02 0.51 -0.75 4.34 3.46 3khkA1 ARG 516 HB2 -0.13 0.18 0.16 -0.04 1.90 2.07 3khkA1 ARG 516 HB3 -0.05 0.05 0.04 -0.04 1.80 1.80 3khkA1 ARG 516 HG2 0.12 -0.04 0.10 -0.04 1.67 1.81 3khkA1 ARG 516 HG3 0.31 -0.00 0.05 -0.04 1.67 1.99 3khkA1 ARG 516 HD2 0.07 -0.01 -0.00 -0.04 3.22 3.23 3khkA1 ARG 516 HD3 0.14 -0.03 0.01 -0.04 3.22 3.29 3khkA1 LYS 517 H -0.10 0.23 -0.46 -0.55 8.42 7.53 3khkA1 LYS 517 HA -0.04 0.09 0.67 -0.75 4.32 4.29 3khkA1 LYS 517 HB2 -0.04 -0.02 0.08 -0.04 1.87 1.85 3khkA1 LYS 517 HB3 -0.07 0.19 0.14 -0.04 1.79 2.01 3khkA1 LYS 517 HG2 -0.07 0.01 -0.12 -0.04 1.46 1.24 3khkA1 LYS 517 HG3 -0.04 -0.03 0.07 -0.04 1.46 1.42 3khkA1 LYS 517 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.60 3khkA1 LYS 517 HD3 -0.05 -0.00 -0.02 -0.04 1.68 1.56 3khkA1 LYS 517 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 3khkA1 LYS 517 HE3 -0.02 0.00 0.01 -0.04 2.99 2.93 3khkA1 ASN 518 H -0.12 0.36 -0.07 -0.55 8.53 8.15 3khkA1 ASN 518 HA -0.14 0.10 0.66 -0.75 4.76 4.63 3khkA1 ASN 518 HB2 -0.12 0.02 0.14 -0.04 2.88 2.89 3khkA1 ASN 518 HB3 -0.28 -0.02 0.17 -0.04 2.79 2.62 3khkA1 ASN 518 HD21 -0.22 -0.13 -0.05 -0.04 7.03 6.59 3khkA1 ASN 518 HD22 -0.10 0.88 0.17 -0.04 7.74 8.65 3khkA1 ASP 519 H -0.08 0.07 -1.05 -0.55 8.40 6.79 3khkA1 ASP 519 HA 0.09 0.08 0.21 -0.75 4.63 4.26 3khkA1 ASP 519 HB2 0.01 0.05 -0.17 -0.04 2.71 2.57 3khkA1 ASP 519 HB3 0.04 0.02 0.01 -0.04 2.70 2.72 3khkA1 PHE 520 H -0.26 0.68 -0.13 -0.55 8.34 8.08 3khkA1 PHE 520 HA 0.09 -0.00 0.10 -0.75 4.62 4.04 3khkA1 PHE 520 HB2 0.04 0.05 -0.37 -0.04 3.15 2.83 3khkA1 PHE 520 HB3 0.07 0.04 -0.09 -0.04 3.06 3.04 3khkA1 PHE 520 HD2 0.05 0.03 -0.11 -0.04 7.28 7.21 3khkA1 PHE 520 HE2 0.05 -0.02 -0.01 -0.04 7.38 7.36 3khkA1 PHE 520 HZ 0.04 -0.00 -0.01 -0.04 7.32 7.31 3khkA1 VAL 521 H 0.06 0.38 -0.74 -0.55 8.24 7.39 3khkA1 VAL 521 HA 0.11 0.19 0.82 -0.75 4.13 4.50 3khkA1 VAL 521 HB -0.02 0.23 0.18 -0.04 2.12 2.47 3khkA1 VAL 521 HG13 -0.00 -0.06 -0.08 -0.04 0.97 0.79 3khkA1 VAL 521 HG23 0.04 0.02 0.08 -0.04 0.95 1.04 3khkA1 LEU 522 H 0.09 0.58 0.22 -0.55 8.37 8.71 3khkA1 LEU 522 HA 0.25 0.17 0.54 -0.75 4.35 4.55 3khkA1 LEU 522 HB2 -0.22 -0.02 0.06 -0.04 1.64 1.42 3khkA1 LEU 522 HB3 -0.11 -0.06 0.07 -0.04 1.64 1.50 3khkA1 LEU 522 HG 0.12 0.25 -0.21 -0.04 1.64 1.75 3khkA1 LEU 522 HD13 -0.20 -0.00 -0.04 -0.04 0.93 0.64 3khkA1 LEU 522 HD23 0.15 0.00 -0.22 -0.04 0.89 0.78 3khkA1 THR 523 H 0.05 0.13 -0.34 -0.55 8.28 7.58 3khkA1 THR 523 HA 0.03 0.13 0.48 -0.75 4.39 4.28 3khkA1 THR 523 HB -0.00 -0.08 -0.02 -0.04 4.32 4.17 3khkA1 THR 523 HG23 0.02 0.03 -0.11 -0.04 1.22 1.12 3khkA1 PRO 524 HA 0.06 0.10 0.18 -0.51 4.44 4.27 3khkA1 PRO 524 HB2 0.03 -0.07 -0.15 -0.04 2.28 2.05 3khkA1 PRO 524 HB3 0.07 0.03 -0.29 -0.04 2.02 1.79 3khkA1 PRO 524 HG2 0.00 -0.03 0.02 -0.04 2.03 1.98 3khkA1 PRO 524 HG3 0.14 0.13 -0.02 -0.04 2.03 2.24 3khkA1 PRO 524 HD2 0.02 -0.04 0.14 -0.04 3.68 3.77 3khkA1 PRO 524 HD3 0.04 0.33 0.25 -0.04 3.65 4.23 3khkA1 GLY 525 H -0.00 0.03 -0.40 -0.55 8.43 7.51 3khkA1 GLY 525 HA2 -0.02 0.11 0.22 -0.51 4.01 3.81 3khkA1 GLY 525 HA3 -0.03 -0.03 0.15 -0.51 4.01 3.59 3khkA1 ARG 526 H -0.14 0.19 -0.30 -0.55 8.46 7.66 3khkA1 ARG 526 HA -0.27 -0.02 0.42 -0.75 4.34 3.72 3khkA1 ARG 526 HB2 -0.51 0.33 0.05 -0.04 1.90 1.73 3khkA1 ARG 526 HB3 -1.08 -0.02 -0.09 -0.04 1.80 0.56 3khkA1 ARG 526 HG2 -0.21 -0.12 0.02 -0.04 1.67 1.32 3khkA1 ARG 526 HG3 -0.27 0.04 -0.01 -0.04 1.67 1.39 3khkA1 ARG 526 HD2 -0.50 0.00 -0.01 -0.04 3.22 2.67 3khkA1 ARG 526 HD3 -0.26 -0.05 0.02 -0.04 3.22 2.88 3khkA1 TYR 527 H -0.14 0.34 -0.46 -0.55 8.29 7.48 3khkA1 TYR 527 HA -0.44 0.04 0.00 -0.75 4.56 3.41 3khkA1 TYR 527 HB2 -0.44 0.07 0.00 -0.04 3.06 2.65 3khkA1 TYR 527 HB3 -0.57 -0.08 0.04 -0.04 2.98 2.34 3khkA1 TYR 527 HD2 -0.61 0.01 -0.17 -0.04 7.15 6.33 3khkA1 TYR 527 HE2 -0.42 -0.02 -0.23 -0.04 6.85 6.14 3khkA1 VAL 528 H -0.14 0.50 -0.27 -0.55 8.24 7.79 3khkA1 VAL 528 HA -0.02 -0.07 0.25 -0.75 4.13 3.54 3khkA1 VAL 528 HB 0.12 0.88 0.73 -0.04 2.12 3.80 3khkA1 VAL 528 HG13 0.08 -0.01 -0.58 -0.04 0.97 0.43 3khkA1 VAL 528 HG23 0.22 -0.15 0.06 -0.04 0.95 1.04 3khkA1 GLY 529 H 0.06 0.00 0.09 -0.55 8.43 8.04 3khkA1 GLY 529 HA2 0.04 0.09 0.21 -0.51 4.01 3.84 3khkA1 GLY 529 HA3 0.01 0.22 0.37 -0.51 4.01 4.11