============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 90 rings ring int. center anis. iso. PHE 7 1.000 -44.228 47.198 0.829 -99.200 -91.000 TRP 12 1.040 -46.814 53.230 2.268 -99.200 -91.000 TRP6 12 1.020 -44.933 52.371 3.425 -99.200 -91.000 PHE 16 1.000 -53.141 48.902 7.861 -99.200 -91.000 TYR 30 0.840 -46.498 33.181 19.374 -99.200 -91.000 TRP 32 1.040 -51.109 35.990 16.297 -99.200 -91.000 TRP6 32 1.020 -52.341 35.744 14.294 -99.200 -91.000 HIS 36 0.900 -56.349 39.663 5.577 -99.200 -91.000 HIS 56 0.900 -36.885 20.787 -10.195 -99.200 -91.000 PHE 57 1.000 -40.066 25.836 -5.485 -99.200 -91.000 TYR 65 0.840 -37.401 20.203 6.957 -99.200 -91.000 TRP 81 1.040 -31.901 33.880 -1.423 -99.200 -91.000 TRP6 81 1.020 -33.913 34.994 -1.993 -99.200 -91.000 PHE 91 1.000 -32.208 43.557 -6.793 -99.200 -91.000 TYR 98 0.840 -35.158 41.800 4.313 -99.200 -91.000 TYR 102 0.840 -42.951 45.971 5.144 -99.200 -91.000 PHE 105 1.000 -46.541 48.677 8.272 -99.200 -91.000 PHE 106 1.000 -43.347 43.294 9.247 -99.200 -91.000 TYR 108 0.840 -46.012 52.667 15.456 -99.200 -91.000 TYR 127 0.840 -44.783 23.966 3.842 -99.200 -91.000 HIS 132 0.900 -44.763 16.849 7.730 -99.200 -91.000 HIS 136 0.900 -40.680 26.267 13.436 -99.200 -91.000 PHE 147 1.000 -40.618 38.216 5.723 -99.200 -91.000 TYR 150 0.840 -48.651 32.131 4.375 -99.200 -91.000 TRP 158 1.040 -54.729 27.135 1.245 -99.200 -91.000 TRP6 158 1.020 -53.548 25.819 -0.326 -99.200 -91.000 HIS 161 0.900 -61.679 21.524 1.699 -99.200 -91.000 TYR 162 0.840 -58.189 23.929 -0.990 -99.200 -91.000 PHE 169 1.000 -48.548 24.290 18.498 -99.200 -91.000 HIS 178 0.900 -51.993 22.867 26.946 -99.200 -91.000 PHE 189 1.000 -51.133 36.580 -5.180 -99.200 -91.000 PHE 194 1.000 -46.973 41.174 10.768 -99.200 -91.000 PHE 195 1.000 -43.914 34.195 14.607 -99.200 -91.000 PHE 201 1.000 -43.137 33.040 27.160 -99.200 -91.000 PHE 203 1.000 -41.939 26.748 21.876 -99.200 -91.000 HIS 204 0.900 -43.433 29.453 14.282 -99.200 -91.000 HIS 214 0.900 -47.871 21.605 -6.819 -99.200 -91.000 TRP 221 1.040 -36.705 34.098 10.341 -99.200 -91.000 TRP6 221 1.020 -36.305 32.441 8.696 -99.200 -91.000 TYR 222 0.840 -38.216 42.472 7.975 -99.200 -91.000 HIS 223 0.900 -31.350 37.754 10.511 -99.200 -91.000 TYR 232 0.840 -23.389 47.861 15.416 -99.200 -91.000 TRP 240 1.040 -31.420 37.470 20.196 -99.200 -91.000 TRP6 240 1.020 -33.409 38.216 21.238 -99.200 -91.000 PHE 251 1.000 -41.455 21.732 33.694 -99.200 -91.000 PHE 253 1.000 -44.898 13.973 32.647 -99.200 -91.000 PHE 263 1.000 -34.135 -9.153 45.293 -99.200 -91.000 HIS 264 0.900 -39.088 -16.078 39.848 -99.200 -91.000 HIS 268 0.900 -36.662 -18.915 36.470 -99.200 -91.000 PHE 269 1.000 -34.711 -12.744 33.124 -99.200 -91.000 PHE 282 1.000 -39.214 -23.673 23.847 -99.200 -91.000 TYR 284 0.840 -46.800 -17.195 29.768 -99.200 -91.000 TYR 288 0.840 -50.533 -12.897 24.054 -99.200 -91.000 HIS 293 0.900 -41.024 -15.696 14.319 -99.200 -91.000 PHE 306 1.000 -29.227 -9.101 19.740 -99.200 -91.000 PHE 317 1.000 -42.708 -11.573 18.622 -99.200 -91.000 TYR 341 0.840 -57.453 13.304 15.320 -99.200 -91.000 HIS 342 0.900 -57.383 20.365 22.981 -99.200 -91.000 TRP 350 1.040 -55.992 5.351 24.964 -99.200 -91.000 TRP6 350 1.020 -54.205 4.377 23.744 -99.200 -91.000 HIS 357 0.900 -40.431 21.966 22.930 -99.200 -91.000 TYR 361 0.840 -45.598 9.000 22.142 -99.200 -91.000 TYR 363 0.840 -47.788 8.224 27.620 -99.200 -91.000 TYR 369 0.840 -57.011 10.805 32.922 -99.200 -91.000 PHE 372 1.000 -48.954 15.356 33.011 -99.200 -91.000 PHE 390 1.000 -48.729 -2.199 31.521 -99.200 -91.000 PHE 392 1.000 -54.248 -2.533 41.561 -99.200 -91.000 PHE 412 1.000 -62.491 2.043 27.553 -99.200 -91.000 PHE 424 1.000 -46.001 -13.594 25.564 -99.200 -91.000 HIS 425 0.900 -44.140 -8.959 24.053 -99.200 -91.000 PHE 430 1.000 -40.867 -11.187 25.263 -99.200 -91.000 TYR 433 0.840 -38.616 -16.049 22.197 -99.200 -91.000 PHE 452 1.000 -46.141 7.059 17.408 -99.200 -91.000 PHE 458 1.000 -44.238 15.583 16.742 -99.200 -91.000 PHE 466 1.000 -26.553 4.379 27.853 -99.200 -91.000 TRP 493 1.040 -49.234 2.609 6.961 -99.200 -91.000 TRP6 493 1.020 -49.324 4.490 8.389 -99.200 -91.000 TYR 501 0.840 -40.109 7.500 7.859 -99.200 -91.000 TYR 504 0.840 -34.359 1.854 16.355 -99.200 -91.000 TRP 518 1.040 -51.445 -7.604 11.826 -99.200 -91.000 TRP6 518 1.020 -52.540 -6.270 13.451 -99.200 -91.000 PHE 521 1.000 -40.057 -7.845 19.496 -99.200 -91.000 PHE 533 1.000 -37.235 10.242 12.538 -99.200 -91.000 TYR 536 0.840 -47.526 14.924 10.545 -99.200 -91.000 TRP 539 1.040 -54.406 15.965 9.119 -99.200 -91.000 TRP6 539 1.020 -56.182 15.418 10.579 -99.200 -91.000 TRP 546 1.040 -53.726 1.440 16.501 -99.200 -91.000 TRP6 546 1.020 -54.894 1.667 18.550 -99.200 -91.000 TRP 552 1.040 -36.840 -5.514 28.244 -99.200 -91.000 TRP6 552 1.020 -37.360 -5.697 25.946 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kt1A1 ASP 24 HA -0.05 -0.05 0.26 -0.75 4.63 4.03 3kt1A1 ASP 24 HB2 -0.11 0.10 0.09 -0.04 2.71 2.75 3kt1A1 ASP 24 HB3 -0.13 -0.03 0.15 -0.04 2.70 2.65 3kt1A1 LYS 25 H -0.02 0.17 0.09 -0.55 8.42 8.10 3kt1A1 LYS 25 HA -0.00 0.16 0.37 -0.75 4.32 4.09 3kt1A1 LYS 25 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.93 3kt1A1 LYS 25 HB3 0.01 0.03 0.05 -0.04 1.79 1.84 3kt1A1 LYS 25 HG2 0.01 0.01 0.03 -0.04 1.46 1.46 3kt1A1 LYS 25 HG3 0.00 0.02 0.05 -0.04 1.46 1.49 3kt1A1 LYS 25 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.63 3kt1A1 LYS 25 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 3kt1A1 LYS 25 HE2 -0.00 -0.00 -0.05 -0.04 2.99 2.90 3kt1A1 LYS 25 HE3 -0.00 0.01 -0.19 -0.04 2.99 2.77 3kt1A1 ILE 26 H -0.02 -0.04 -0.50 -0.55 8.25 7.13 3kt1A1 ILE 26 HA 0.05 0.27 0.90 -0.75 4.18 4.65 3kt1A1 ILE 26 HB 0.00 -0.07 0.07 -0.04 1.89 1.85 3kt1A1 ILE 26 HG12 0.06 0.10 -0.08 -0.04 1.49 1.54 3kt1A1 ILE 26 HG13 0.03 -0.10 -0.30 -0.04 1.21 0.80 3kt1A1 ILE 26 HG23 0.20 0.01 -0.09 -0.04 0.93 1.01 3kt1A1 ILE 26 HD13 0.04 -0.00 -0.02 -0.04 0.88 0.86 3kt1A1 LYS 27 H -0.10 0.04 0.01 -0.55 8.42 7.81 3kt1A1 LYS 27 HA 0.24 0.09 0.33 -0.75 4.32 4.22 3kt1A1 LYS 27 HB2 -0.31 0.06 0.09 -0.04 1.87 1.67 3kt1A1 LYS 27 HB3 -0.85 0.07 0.02 -0.04 1.79 0.98 3kt1A1 LYS 27 HG2 -1.21 -0.03 0.01 -0.04 1.46 0.18 3kt1A1 LYS 27 HG3 -0.53 -0.06 0.06 -0.04 1.46 0.89 3kt1A1 LYS 27 HD2 -2.34 0.05 -0.00 -0.04 1.69 -0.64 3kt1A1 LYS 27 HD3 -0.86 -0.01 0.01 -0.04 1.68 0.78 3kt1A1 LYS 27 HE2 -0.37 -0.01 0.02 -0.04 2.99 2.58 3kt1A1 LYS 27 HE3 -0.52 0.03 -0.00 -0.04 2.99 2.45 3kt1A1 GLY 28 H 0.03 0.25 -0.30 -0.55 8.43 7.86 3kt1A1 GLY 28 HA2 0.12 0.11 0.38 -0.51 4.01 4.11 3kt1A1 GLY 28 HA3 0.04 0.05 0.24 -0.51 4.01 3.84 3kt1A1 MET 29 H 0.09 0.40 -0.56 -0.55 8.47 7.85 3kt1A1 MET 29 HA -0.05 0.06 0.77 -0.75 4.52 4.55 3kt1A1 MET 29 HB2 -0.14 0.19 0.09 -0.04 2.15 2.24 3kt1A1 MET 29 HB3 -0.25 -0.10 0.12 -0.04 2.03 1.77 3kt1A1 MET 29 HG2 -0.02 0.05 -0.10 -0.04 2.63 2.51 3kt1A1 MET 29 HG3 -0.05 0.01 0.05 -0.04 2.56 2.52 3kt1A1 MET 29 HE3 -0.01 -0.00 -0.05 -0.04 2.10 2.00 3kt1A1 PHE 30 H 0.30 0.38 -0.28 -0.55 8.34 8.19 3kt1A1 PHE 30 HA -0.05 0.06 0.96 -0.75 4.62 4.84 3kt1A1 PHE 30 HB2 0.26 0.07 0.02 -0.04 3.15 3.46 3kt1A1 PHE 30 HB3 -0.25 0.10 0.04 -0.04 3.06 2.91 3kt1A1 PHE 30 HD2 0.13 0.10 -0.11 -0.04 7.28 7.37 3kt1A1 PHE 30 HE2 -0.25 -0.01 -0.14 -0.04 7.38 6.93 3kt1A1 PHE 30 HZ -0.63 0.03 -0.40 -0.04 7.32 6.27 3kt1A1 ASN 31 H 0.06 0.71 0.15 -0.55 8.53 8.90 3kt1A1 ASN 31 HA -0.01 0.03 0.50 -0.75 4.76 4.52 3kt1A1 ASN 31 HB2 -0.05 0.46 0.22 -0.04 2.88 3.47 3kt1A1 ASN 31 HB3 -0.20 -0.15 0.17 -0.04 2.79 2.57 3kt1A1 ASN 31 HD21 -0.06 -0.12 0.05 -0.04 7.03 6.86 3kt1A1 ASN 31 HD22 -0.03 0.52 0.18 -0.04 7.74 8.37 3kt1A1 PRO 32 HA 0.21 0.12 0.32 -0.51 4.44 4.59 3kt1A1 PRO 32 HB2 0.03 -0.01 -0.02 -0.04 2.28 2.24 3kt1A1 PRO 32 HB3 0.09 0.05 0.12 -0.04 2.02 2.24 3kt1A1 PRO 32 HG2 -0.02 -0.02 0.09 -0.04 2.03 2.03 3kt1A1 PRO 32 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 3kt1A1 PRO 32 HD2 -0.01 0.06 0.26 -0.04 3.68 3.94 3kt1A1 PRO 32 HD3 0.05 0.24 0.24 -0.04 3.65 4.14 3kt1A1 LYS 33 H -0.22 0.13 -0.39 -0.55 8.42 7.39 3kt1A1 LYS 33 HA -0.22 0.01 0.36 -0.75 4.32 3.71 3kt1A1 LYS 33 HB2 -0.55 -0.02 0.05 -0.04 1.87 1.30 3kt1A1 LYS 33 HB3 -0.28 -0.00 0.07 -0.04 1.79 1.53 3kt1A1 LYS 33 HG2 -0.51 -0.01 -0.03 -0.04 1.46 0.86 3kt1A1 LYS 33 HG3 -1.53 0.04 -0.21 -0.04 1.46 -0.29 3kt1A1 LYS 33 HD2 -0.39 -0.03 -0.02 -0.04 1.69 1.21 3kt1A1 LYS 33 HD3 -0.22 -0.03 0.01 -0.04 1.68 1.40 3kt1A1 LYS 33 HE2 -0.14 0.14 0.01 -0.04 2.99 2.96 3kt1A1 LYS 33 HE3 -0.25 -0.04 -0.02 -0.04 2.99 2.64 3kt1A1 ILE 34 H -0.67 0.43 -0.22 -0.55 8.25 7.24 3kt1A1 ILE 34 HA -0.51 0.05 0.26 -0.75 4.18 3.22 3kt1A1 ILE 34 HB -1.82 -0.01 0.04 -0.04 1.89 0.06 3kt1A1 ILE 34 HG12 -1.21 0.29 0.00 -0.04 1.49 0.53 3kt1A1 ILE 34 HG13 -2.73 -0.02 -0.29 -0.04 1.21 -1.87 3kt1A1 ILE 34 HG23 -0.44 0.00 0.01 -0.04 0.93 0.46 3kt1A1 ILE 34 HD13 -1.55 -0.01 -0.07 -0.04 0.88 -0.79 3kt1A1 TRP 35 H -0.50 0.33 -0.43 -0.55 7.97 6.82 3kt1A1 TRP 35 HA -0.11 0.11 0.58 -0.75 4.62 4.44 3kt1A1 TRP 35 HB2 -0.07 0.09 0.04 -0.04 3.23 3.25 3kt1A1 TRP 35 HB3 -0.06 -0.08 0.10 -0.04 3.23 3.16 3kt1A1 TRP 35 HD1 -0.05 0.01 -0.01 -0.04 7.22 7.13 3kt1A1 TRP 35 HE1 0.06 0.47 0.08 -0.04 10.20 10.77 3kt1A1 TRP 35 HE3 -0.12 0.04 -0.06 -0.04 7.59 7.42 3kt1A1 TRP 35 HZ2 0.08 0.03 -0.12 -0.04 7.44 7.39 3kt1A1 TRP 35 HZ3 -0.11 0.17 -0.16 -0.04 7.13 6.99 3kt1A1 TRP 35 HH2 -0.14 -0.08 -0.41 -0.04 7.19 6.52 3kt1A1 ASP 36 H -0.01 0.54 -0.26 -0.55 8.40 8.12 3kt1A1 ASP 36 HA 0.10 0.03 0.62 -0.75 4.63 4.62 3kt1A1 ASP 36 HB2 0.03 0.06 0.14 -0.04 2.71 2.90 3kt1A1 ASP 36 HB3 0.11 0.10 0.22 -0.04 2.70 3.08 3kt1A1 LYS 37 H 0.08 0.16 0.21 -0.55 8.42 8.32 3kt1A1 LYS 37 HA 0.10 0.15 0.41 -0.75 4.32 4.22 3kt1A1 LYS 37 HB2 0.04 0.08 0.14 -0.04 1.87 2.09 3kt1A1 LYS 37 HB3 0.05 -0.06 0.18 -0.04 1.79 1.91 3kt1A1 LYS 37 HG2 0.01 0.01 -0.01 -0.04 1.46 1.44 3kt1A1 LYS 37 HG3 0.04 -0.01 -0.24 -0.04 1.46 1.20 3kt1A1 LYS 37 HD2 -0.00 -0.01 0.07 -0.04 1.69 1.70 3kt1A1 LYS 37 HD3 -0.04 0.03 0.02 -0.04 1.68 1.65 3kt1A1 LYS 37 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 3kt1A1 LYS 37 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.93 3kt1A1 THR 38 H 0.08 0.08 -0.06 -0.55 8.28 7.83 3kt1A1 THR 38 HA 0.05 0.10 0.40 -0.75 4.39 4.20 3kt1A1 THR 38 HB 0.08 -0.02 0.06 -0.04 4.32 4.40 3kt1A1 THR 38 HG23 0.04 0.02 -0.05 -0.04 1.22 1.20 3kt1A1 PHE 39 H 0.22 0.07 -0.23 -0.55 8.34 7.84 3kt1A1 PHE 39 HA 0.02 0.04 0.45 -0.75 4.62 4.38 3kt1A1 PHE 39 HB2 0.01 -0.08 0.08 -0.04 3.15 3.11 3kt1A1 PHE 39 HB3 0.01 0.23 0.12 -0.04 3.06 3.38 3kt1A1 PHE 39 HD2 0.01 0.06 -0.10 -0.04 7.28 7.21 3kt1A1 PHE 39 HE2 0.06 0.02 -0.05 -0.04 7.38 7.36 3kt1A1 PHE 39 HZ 0.07 0.02 -0.03 -0.04 7.32 7.34 3kt1A1 GLN 40 H 0.23 0.49 -0.20 -0.55 8.47 8.44 3kt1A1 GLN 40 HA 0.10 0.04 0.40 -0.75 4.36 4.14 3kt1A1 GLN 40 HB2 0.20 0.06 0.18 -0.04 2.15 2.54 3kt1A1 GLN 40 HB3 0.35 -0.04 -0.00 -0.04 2.02 2.29 3kt1A1 GLN 40 HG2 0.64 -0.03 0.06 -0.04 2.40 3.03 3kt1A1 GLN 40 HG3 0.32 0.23 -0.02 -0.04 2.39 2.88 3kt1A1 GLN 40 HE21 0.28 -0.13 -0.03 -0.04 6.97 7.05 3kt1A1 GLN 40 HE22 0.18 0.50 0.14 -0.04 7.69 8.46 3kt1A1 ASP 41 H 0.08 0.56 -0.03 -0.55 8.40 8.47 3kt1A1 ASP 41 HA 0.04 0.05 0.48 -0.75 4.63 4.44 3kt1A1 ASP 41 HB2 0.03 0.05 0.12 -0.04 2.71 2.87 3kt1A1 ASP 41 HB3 0.02 -0.02 0.03 -0.04 2.70 2.68 3kt1A1 GLY 42 H -0.07 0.47 -0.24 -0.55 8.43 8.04 3kt1A1 GLY 42 HA2 -0.09 -0.01 0.48 -0.51 4.01 3.88 3kt1A1 GLY 42 HA3 -0.13 0.04 0.34 -0.51 4.01 3.74 3kt1A1 LEU 43 H -0.36 0.59 -0.07 -0.55 8.37 7.98 3kt1A1 LEU 43 HA -0.27 0.01 0.50 -0.75 4.35 3.83 3kt1A1 LEU 43 HB2 -0.68 -0.02 0.11 -0.04 1.64 1.00 3kt1A1 LEU 43 HB3 -0.30 0.11 0.17 -0.04 1.64 1.58 3kt1A1 LEU 43 HG -0.13 0.05 -0.19 -0.04 1.64 1.33 3kt1A1 LEU 43 HD13 -0.09 -0.03 0.07 -0.04 0.93 0.84 3kt1A1 LEU 43 HD23 0.13 -0.02 -0.08 -0.04 0.89 0.88 3kt1A1 LYS 44 H -0.20 0.53 -0.05 -0.55 8.42 8.14 3kt1A1 LYS 44 HA -0.27 0.27 0.48 -0.75 4.32 4.05 3kt1A1 LYS 44 HB2 -0.42 -0.01 0.12 -0.04 1.87 1.52 3kt1A1 LYS 44 HB3 -0.22 -0.00 0.17 -0.04 1.79 1.70 3kt1A1 LYS 44 HG2 -0.25 -0.06 -0.13 -0.04 1.46 0.99 3kt1A1 LYS 44 HG3 -0.40 0.18 0.08 -0.04 1.46 1.27 3kt1A1 LYS 44 HD2 -1.15 0.07 -0.07 -0.04 1.69 0.50 3kt1A1 LYS 44 HD3 -0.37 -0.09 -0.02 -0.04 1.68 1.15 3kt1A1 LYS 44 HE2 -0.17 -0.05 -0.03 -0.04 2.99 2.70 3kt1A1 LYS 44 HE3 -0.26 0.05 -0.02 -0.04 2.99 2.72 3kt1A1 LYS 45 H -0.15 0.46 -0.24 -0.55 8.42 7.93 3kt1A1 LYS 45 HA -0.12 0.02 0.47 -0.75 4.32 3.93 3kt1A1 LYS 45 HB2 -0.09 0.01 0.13 -0.04 1.87 1.88 3kt1A1 LYS 45 HB3 -0.11 0.09 0.17 -0.04 1.79 1.91 3kt1A1 LYS 45 HG2 -0.09 0.02 -0.17 -0.04 1.46 1.18 3kt1A1 LYS 45 HG3 -0.08 -0.03 0.04 -0.04 1.46 1.35 3kt1A1 LYS 45 HD2 -0.05 -0.04 -0.00 -0.04 1.69 1.56 3kt1A1 LYS 45 HD3 -0.06 -0.00 0.01 -0.04 1.68 1.58 3kt1A1 LYS 45 HE2 -0.04 -0.05 -0.01 -0.04 2.99 2.84 3kt1A1 LYS 45 HE3 -0.06 0.02 -0.03 -0.04 2.99 2.88 3kt1A1 GLU 46 H -0.17 0.51 -0.03 -0.55 8.60 8.37 3kt1A1 GLU 46 HA -0.18 -0.03 0.44 -0.75 4.29 3.77 3kt1A1 GLU 46 HB2 -0.22 0.14 0.27 -0.04 2.09 2.24 3kt1A1 GLU 46 HB3 -0.29 -0.01 0.01 -0.04 1.99 1.66 3kt1A1 GLU 46 HG2 -0.16 -0.05 0.07 -0.04 2.34 2.17 3kt1A1 GLU 46 HG3 -0.14 0.04 0.10 -0.04 2.34 2.29 3kt1A1 ILE 47 H -0.24 0.53 -0.20 -0.55 8.25 7.80 3kt1A1 ILE 47 HA -0.38 0.16 0.47 -0.75 4.18 3.68 3kt1A1 ILE 47 HB -0.21 0.20 0.15 -0.04 1.89 1.99 3kt1A1 ILE 47 HG12 -0.35 -0.04 -0.31 -0.04 1.49 0.75 3kt1A1 ILE 47 HG13 -0.27 0.01 0.05 -0.04 1.21 0.96 3kt1A1 ILE 47 HG23 -0.15 -0.04 -0.21 -0.04 0.93 0.50 3kt1A1 ILE 47 HD13 -0.05 -0.03 -0.24 -0.04 0.88 0.52 3kt1A1 GLU 48 H -0.17 0.51 -0.03 -0.55 8.60 8.37 3kt1A1 GLU 48 HA -0.10 -0.01 0.50 -0.75 4.29 3.93 3kt1A1 GLU 48 HB2 -0.12 0.11 0.25 -0.04 2.09 2.29 3kt1A1 GLU 48 HB3 -0.09 -0.09 -0.01 -0.04 1.99 1.76 3kt1A1 GLU 48 HG2 -0.09 -0.06 0.06 -0.04 2.34 2.21 3kt1A1 GLU 48 HG3 -0.14 0.12 0.08 -0.04 2.34 2.37 3kt1A1 ASP 49 H -0.15 0.45 -0.30 -0.55 8.40 7.86 3kt1A1 ASP 49 HA -0.08 0.05 0.52 -0.75 4.63 4.37 3kt1A1 ASP 49 HB2 -0.12 0.07 0.09 -0.04 2.71 2.71 3kt1A1 ASP 49 HB3 -0.08 -0.11 0.13 -0.04 2.70 2.60 3kt1A1 SER 50 H -0.19 0.28 -0.40 -0.55 8.46 7.61 3kt1A1 SER 50 HA -0.15 -0.02 0.50 -0.75 4.49 4.06 3kt1A1 SER 50 HB2 -0.70 -0.08 0.17 -0.04 3.95 3.30 3kt1A1 SER 50 HB3 -0.64 0.08 0.19 -0.04 3.93 3.51 3kt1A1 GLN 51 H 0.22 0.20 0.20 -0.55 8.47 8.54 3kt1A1 GLN 51 HA 0.06 0.14 0.47 -0.75 4.36 4.28 3kt1A1 GLN 51 HB2 0.04 -0.03 0.08 -0.04 2.15 2.20 3kt1A1 GLN 51 HB3 0.03 0.09 -0.14 -0.04 2.02 1.96 3kt1A1 GLN 51 HG2 0.03 -0.03 -0.03 -0.04 2.40 2.32 3kt1A1 GLN 51 HG3 0.08 -0.04 0.02 -0.04 2.39 2.41 3kt1A1 GLN 51 HE21 -0.01 -0.06 -0.14 -0.04 6.97 6.72 3kt1A1 GLN 51 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.62 3kt1A1 PRO 52 HA 0.05 0.03 0.33 -0.51 4.44 4.34 3kt1A1 PRO 52 HB2 0.17 0.09 -0.13 -0.04 2.28 2.36 3kt1A1 PRO 52 HB3 0.05 -0.04 0.03 -0.04 2.02 2.02 3kt1A1 PRO 52 HG2 0.01 0.13 -0.47 -0.04 2.03 1.66 3kt1A1 PRO 52 HG3 -0.08 -0.03 -0.21 -0.04 2.03 1.67 3kt1A1 PRO 52 HD2 -0.60 0.08 -0.00 -0.04 3.68 3.11 3kt1A1 PRO 52 HD3 -0.28 0.14 0.52 -0.04 3.65 3.98 3kt1A1 TYR 53 H -0.32 0.32 -0.09 -0.55 8.29 7.65 3kt1A1 TYR 53 HA 0.01 0.13 0.38 -0.75 4.56 4.32 3kt1A1 TYR 53 HB2 0.01 -0.03 0.05 -0.04 3.06 3.05 3kt1A1 TYR 53 HB3 0.05 0.06 -0.01 -0.04 2.98 3.03 3kt1A1 TYR 53 HD2 0.02 0.13 -0.24 -0.04 7.15 7.02 3kt1A1 TYR 53 HE2 -0.54 0.07 -0.07 -0.04 6.85 6.27 3kt1A1 ASN 54 H 0.18 0.08 0.07 -0.55 8.53 8.32 3kt1A1 ASN 54 HA 0.01 0.15 0.29 -0.75 4.76 4.45 3kt1A1 ASN 54 HB2 0.08 -0.08 0.13 -0.04 2.88 2.97 3kt1A1 ASN 54 HB3 -0.03 0.07 -0.03 -0.04 2.79 2.76 3kt1A1 ASN 54 HD21 -0.03 -0.03 0.05 -0.04 7.03 6.99 3kt1A1 ASN 54 HD22 0.01 -0.03 0.05 -0.04 7.74 7.74 3kt1A1 TRP 55 H -0.25 0.32 0.32 -0.55 7.97 7.82 3kt1A1 TRP 55 HA -0.04 0.10 0.81 -0.75 4.62 4.73 3kt1A1 TRP 55 HB2 -0.09 0.01 0.09 -0.04 3.23 3.20 3kt1A1 TRP 55 HB3 -0.26 0.05 -0.25 -0.04 3.23 2.73 3kt1A1 TRP 55 HD1 -0.36 0.54 -0.07 -0.04 7.22 7.28 3kt1A1 TRP 55 HE1 -0.20 0.28 0.10 -0.04 10.20 10.34 3kt1A1 TRP 55 HE3 -0.18 0.08 -0.16 -0.04 7.59 7.29 3kt1A1 TRP 55 HZ2 -0.11 -0.01 -0.01 -0.04 7.44 7.27 3kt1A1 TRP 55 HZ3 -0.11 -0.06 -0.16 -0.04 7.13 6.76 3kt1A1 TRP 55 HH2 -0.07 -0.05 -0.09 -0.04 7.19 6.93 3kt1A1 GLY 56 H -0.42 0.68 0.38 -0.55 8.43 8.52 3kt1A1 GLY 56 HA2 -0.80 0.16 0.86 -0.51 4.01 3.72 3kt1A1 GLY 56 HA3 -0.85 0.01 0.24 -0.51 4.01 2.90 3kt1A1 THR 57 H -0.34 0.27 0.21 -0.55 8.28 7.87 3kt1A1 THR 57 HA 0.01 0.30 0.82 -0.75 4.39 4.76 3kt1A1 THR 57 HB 0.12 0.02 -0.07 -0.04 4.32 4.35 3kt1A1 THR 57 HG23 -0.11 -0.02 -0.06 -0.04 1.22 0.98 3kt1A1 ILE 58 H 0.21 0.51 0.29 -0.55 8.25 8.71 3kt1A1 ILE 58 HA 0.17 0.14 0.84 -0.75 4.18 4.57 3kt1A1 ILE 58 HB 0.24 -0.07 0.07 -0.04 1.89 2.08 3kt1A1 ILE 58 HG12 0.44 0.04 -0.08 -0.04 1.49 1.85 3kt1A1 ILE 58 HG13 0.54 -0.07 -0.53 -0.04 1.21 1.11 3kt1A1 ILE 58 HG23 0.22 0.03 -0.09 -0.04 0.93 1.06 3kt1A1 ILE 58 HD13 0.38 -0.00 -0.12 -0.04 0.88 1.10 3kt1A1 HIS 59 H 0.21 0.16 0.12 -0.55 8.41 8.36 3kt1A1 HIS 59 HA 0.08 0.11 0.79 -0.75 4.63 4.85 3kt1A1 HIS 59 HB2 0.07 -0.01 0.06 -0.04 3.26 3.34 3kt1A1 HIS 59 HB3 0.06 0.02 0.05 -0.04 3.20 3.29 3kt1A1 HIS 59 HD2 0.08 0.01 0.01 -0.04 6.97 7.03 3kt1A1 HIS 59 HE1 0.06 0.04 -0.02 -0.04 7.75 7.78 3kt1A1 GLU 60 H 0.11 0.24 0.10 -0.55 8.60 8.50 3kt1A1 GLU 60 HA 0.04 0.03 0.39 -0.75 4.29 3.99 3kt1A1 GLU 60 HB2 0.05 0.08 -0.01 -0.04 2.09 2.17 3kt1A1 GLU 60 HB3 0.04 -0.04 0.14 -0.04 1.99 2.09 3kt1A1 GLU 60 HG2 0.10 0.04 0.03 -0.04 2.34 2.48 3kt1A1 GLU 60 HG3 0.12 -0.06 -0.10 -0.04 2.34 2.26 3kt1A1 LEU 61 H 0.01 0.50 0.08 -0.55 8.37 8.41 3kt1A1 LEU 61 HA 0.03 0.06 0.20 -0.75 4.35 3.88 3kt1A1 LEU 61 HB2 0.03 0.11 0.02 -0.04 1.64 1.76 3kt1A1 LEU 61 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.56 3kt1A1 LEU 61 HG 0.08 0.01 -0.06 -0.04 1.64 1.64 3kt1A1 LEU 61 HD13 -0.08 -0.00 -0.14 -0.04 0.93 0.67 3kt1A1 LEU 61 HD23 0.11 -0.01 -0.05 -0.04 0.89 0.90 3kt1A1 VAL 62 H -0.06 0.08 -0.03 -0.55 8.24 7.68 3kt1A1 VAL 62 HA -0.16 0.18 0.62 -0.75 4.13 4.01 3kt1A1 VAL 62 HB -0.14 -0.06 -0.00 -0.04 2.12 1.88 3kt1A1 VAL 62 HG13 -0.22 0.06 0.02 -0.04 0.97 0.78 3kt1A1 VAL 62 HG23 -0.21 0.00 -0.10 -0.04 0.95 0.60 3kt1A1 ASN 63 H -0.14 0.89 0.18 -0.55 8.53 8.92 3kt1A1 ASN 63 HA -0.01 0.03 0.45 -0.75 4.76 4.48 3kt1A1 ASN 63 HB2 -0.04 0.20 0.10 -0.04 2.88 3.09 3kt1A1 ASN 63 HB3 -0.07 -0.06 0.19 -0.04 2.79 2.81 3kt1A1 ASN 63 HD21 0.01 -0.04 0.02 -0.04 7.03 6.98 3kt1A1 ASN 63 HD22 0.01 0.22 0.06 -0.04 7.74 7.98 3kt1A1 ASP 64 H 0.03 0.18 0.18 -0.55 8.40 8.25 3kt1A1 ASP 64 HA 0.13 0.12 0.32 -0.75 4.63 4.44 3kt1A1 ASP 64 HB2 0.08 0.09 0.15 -0.04 2.71 2.99 3kt1A1 ASP 64 HB3 0.07 -0.04 0.11 -0.04 2.70 2.79 3kt1A1 ASP 65 H 0.04 0.11 -0.10 -0.55 8.40 7.90 3kt1A1 ASP 65 HA 0.05 0.10 0.42 -0.75 4.63 4.44 3kt1A1 ASP 65 HB2 0.02 -0.02 0.03 -0.04 2.71 2.69 3kt1A1 ASP 65 HB3 0.02 0.04 -0.06 -0.04 2.70 2.67 3kt1A1 LEU 66 H 0.01 0.11 -0.33 -0.55 8.37 7.61 3kt1A1 LEU 66 HA 0.01 0.03 0.40 -0.75 4.35 4.04 3kt1A1 LEU 66 HB2 -0.04 -0.05 0.11 -0.04 1.64 1.62 3kt1A1 LEU 66 HB3 -0.06 0.13 0.06 -0.04 1.64 1.73 3kt1A1 LEU 66 HG -0.04 -0.01 0.02 -0.04 1.64 1.58 3kt1A1 LEU 66 HD13 -0.13 0.02 -0.05 -0.04 0.93 0.72 3kt1A1 LEU 66 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 3kt1A1 LEU 67 H 0.03 0.54 -0.15 -0.55 8.37 8.25 3kt1A1 LEU 67 HA 0.03 0.02 0.28 -0.75 4.35 3.92 3kt1A1 LEU 67 HB2 -0.09 0.05 0.02 -0.04 1.64 1.58 3kt1A1 LEU 67 HB3 0.05 0.07 0.02 -0.04 1.64 1.74 3kt1A1 LEU 67 HG -0.10 -0.01 -0.03 -0.04 1.64 1.46 3kt1A1 LEU 67 HD13 -0.08 -0.00 -0.05 -0.04 0.93 0.75 3kt1A1 LEU 67 HD23 -0.67 0.01 -0.00 -0.04 0.89 0.19 3kt1A1 ARG 68 H 0.21 0.56 -0.13 -0.55 8.46 8.55 3kt1A1 ARG 68 HA 0.18 0.04 0.49 -0.75 4.34 4.30 3kt1A1 ARG 68 HB2 0.08 0.07 0.17 -0.04 1.90 2.18 3kt1A1 ARG 68 HB3 0.03 -0.03 -0.01 -0.04 1.80 1.75 3kt1A1 ARG 68 HG2 -0.15 -0.03 0.06 -0.04 1.67 1.51 3kt1A1 ARG 68 HG3 0.11 0.06 0.07 -0.04 1.67 1.88 3kt1A1 ARG 68 HD2 0.03 -0.05 -0.11 -0.04 3.22 3.06 3kt1A1 ARG 68 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 3kt1A1 ALA 69 H 0.07 0.52 -0.24 -0.55 8.40 8.20 3kt1A1 ALA 69 HA 0.04 0.04 0.48 -0.75 4.34 4.14 3kt1A1 ALA 69 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 3kt1A1 VAL 70 H 0.07 0.51 -0.14 -0.55 8.24 8.13 3kt1A1 VAL 70 HA 0.05 -0.08 0.45 -0.75 4.13 3.80 3kt1A1 VAL 70 HB 0.06 0.16 0.13 -0.04 2.12 2.44 3kt1A1 VAL 70 HG13 0.06 -0.01 -0.21 -0.04 0.97 0.78 3kt1A1 VAL 70 HG23 0.03 -0.01 -0.24 -0.04 0.95 0.69 3kt1A1 ARG 71 H 0.12 0.63 -0.10 -0.55 8.46 8.56 3kt1A1 ARG 71 HA 0.11 0.02 0.46 -0.75 4.34 4.18 3kt1A1 ARG 71 HB2 0.24 0.02 0.11 -0.04 1.90 2.23 3kt1A1 ARG 71 HB3 0.14 0.10 0.17 -0.04 1.80 2.16 3kt1A1 ARG 71 HG2 0.08 -0.03 -0.16 -0.04 1.67 1.52 3kt1A1 ARG 71 HG3 0.11 -0.04 0.06 -0.04 1.67 1.76 3kt1A1 ARG 71 HD2 0.17 0.30 -0.01 -0.04 3.22 3.64 3kt1A1 ARG 71 HD3 0.23 -0.04 -0.01 -0.04 3.22 3.37 3kt1A1 LYS 72 H 0.06 0.50 -0.13 -0.55 8.42 8.30 3kt1A1 LYS 72 HA 0.04 0.03 0.51 -0.75 4.32 4.15 3kt1A1 LYS 72 HB2 0.03 0.06 0.18 -0.04 1.87 2.10 3kt1A1 LYS 72 HB3 0.02 -0.03 0.01 -0.04 1.79 1.75 3kt1A1 LYS 72 HG2 0.02 0.06 0.08 -0.04 1.46 1.59 3kt1A1 LYS 72 HG3 0.02 -0.05 0.01 -0.04 1.46 1.40 3kt1A1 LYS 72 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 3kt1A1 LYS 72 HD3 0.02 0.00 0.05 -0.04 1.68 1.70 3kt1A1 LYS 72 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 3kt1A1 LYS 72 HE3 -0.00 0.00 -0.00 -0.04 2.99 2.95 3kt1A1 GLU 73 H 0.04 0.54 -0.15 -0.55 8.60 8.48 3kt1A1 GLU 73 HA 0.02 0.04 0.47 -0.75 4.29 4.07 3kt1A1 GLU 73 HB2 0.04 0.11 0.24 -0.04 2.09 2.44 3kt1A1 GLU 73 HB3 0.02 -0.05 -0.00 -0.04 1.99 1.92 3kt1A1 GLU 73 HG2 0.01 0.11 0.14 -0.04 2.34 2.56 3kt1A1 GLU 73 HG3 0.03 0.13 0.11 -0.04 2.34 2.56 3kt1A1 ILE 74 H 0.06 0.53 -0.18 -0.55 8.25 8.12 3kt1A1 ILE 74 HA 0.04 -0.02 0.38 -0.75 4.18 3.82 3kt1A1 ILE 74 HB 0.12 0.11 0.14 -0.04 1.89 2.21 3kt1A1 ILE 74 HG12 0.07 -0.06 -0.05 -0.04 1.49 1.40 3kt1A1 ILE 74 HG13 0.06 0.06 0.02 -0.04 1.21 1.31 3kt1A1 ILE 74 HG23 0.29 -0.01 -0.17 -0.04 0.93 1.00 3kt1A1 ILE 74 HD13 0.11 -0.02 -0.14 -0.04 0.88 0.79 3kt1A1 GLU 75 H 0.08 0.47 -0.12 -0.55 8.60 8.48 3kt1A1 GLU 75 HA 0.14 0.05 0.37 -0.75 4.29 4.10 3kt1A1 GLU 75 HB2 0.06 0.09 0.19 -0.04 2.09 2.39 3kt1A1 GLU 75 HB3 0.05 -0.03 -0.01 -0.04 1.99 1.96 3kt1A1 GLU 75 HG2 0.05 -0.03 0.05 -0.04 2.34 2.36 3kt1A1 GLU 75 HG3 0.09 -0.03 0.02 -0.04 2.34 2.38 3kt1A1 THR 76 H 0.04 0.32 -0.31 -0.55 8.28 7.78 3kt1A1 THR 76 HA 0.03 0.06 0.55 -0.75 4.39 4.27 3kt1A1 THR 76 HB 0.01 0.06 0.15 -0.04 4.32 4.50 3kt1A1 THR 76 HG23 0.00 -0.03 -0.04 -0.04 1.22 1.11 3kt1A1 GLU 77 H 0.01 0.40 -0.04 -0.55 8.60 8.42 3kt1A1 GLU 77 HA -0.02 0.13 0.65 -0.75 4.29 4.29 3kt1A1 GLU 77 HB2 -0.04 0.02 -0.01 -0.04 2.09 2.02 3kt1A1 GLU 77 HB3 -0.05 -0.09 0.02 -0.04 1.99 1.83 3kt1A1 GLU 77 HG2 -0.01 0.03 0.07 -0.04 2.34 2.39 3kt1A1 GLU 77 HG3 -0.02 0.08 -0.02 -0.04 2.34 2.34 3kt1A1 ILE 78 H -0.03 0.50 0.06 -0.55 8.25 8.22 3kt1A1 ILE 78 HA -0.17 0.39 1.08 -0.75 4.18 4.72 3kt1A1 ILE 78 HB -0.21 0.08 0.09 -0.04 1.89 1.80 3kt1A1 ILE 78 HG12 -0.23 -0.01 -0.35 -0.04 1.49 0.86 3kt1A1 ILE 78 HG13 -0.13 -0.05 -0.33 -0.04 1.21 0.66 3kt1A1 ILE 78 HG23 -0.86 -0.05 -0.24 -0.04 0.93 -0.26 3kt1A1 ILE 78 HD13 -0.17 -0.04 -0.12 -0.04 0.88 0.50 3kt1A1 HIS 79 H -0.12 0.76 0.38 -0.55 8.41 8.88 3kt1A1 HIS 79 HA -0.05 0.13 0.91 -0.75 4.63 4.87 3kt1A1 HIS 79 HB2 -0.05 0.04 0.01 -0.04 3.26 3.23 3kt1A1 HIS 79 HB3 -0.09 0.00 0.17 -0.04 3.20 3.25 3kt1A1 HIS 79 HD2 -0.01 -0.09 -0.21 -0.04 6.97 6.61 3kt1A1 HIS 79 HE1 0.05 -0.04 0.00 -0.04 7.75 7.72 3kt1A1 PHE 80 H -0.15 0.17 0.10 -0.55 8.34 7.90 3kt1A1 PHE 80 HA -0.12 0.29 0.75 -0.75 4.62 4.78 3kt1A1 PHE 80 HB2 -0.10 -0.03 0.01 -0.04 3.15 2.98 3kt1A1 PHE 80 HB3 -0.08 -0.06 -0.26 -0.04 3.06 2.62 3kt1A1 PHE 80 HD2 -0.03 0.05 -0.25 -0.04 7.28 7.00 3kt1A1 PHE 80 HE2 0.01 0.09 -0.31 -0.04 7.38 7.13 3kt1A1 PHE 80 HZ 0.01 -0.05 -0.23 -0.04 7.32 7.01 3kt1A1 THR 81 H 0.03 0.67 0.32 -0.55 8.28 8.75 3kt1A1 THR 81 HA -0.00 0.14 0.94 -0.75 4.39 4.72 3kt1A1 THR 81 HB 0.04 -0.07 0.10 -0.04 4.32 4.35 3kt1A1 THR 81 HG23 0.05 0.06 -0.04 -0.04 1.22 1.25 3kt1A1 LYS 82 H 0.03 0.15 0.16 -0.55 8.42 8.20 3kt1A1 LYS 82 HA 0.01 0.13 0.60 -0.75 4.32 4.31 3kt1A1 LYS 82 HB2 0.02 0.03 -0.04 -0.04 1.87 1.84 3kt1A1 LYS 82 HB3 0.03 -0.01 0.09 -0.04 1.79 1.85 3kt1A1 LYS 82 HG2 0.04 0.01 0.01 -0.04 1.46 1.48 3kt1A1 LYS 82 HG3 0.04 -0.04 -0.03 -0.04 1.46 1.39 3kt1A1 LYS 82 HD2 0.06 -0.03 -0.18 -0.04 1.69 1.49 3kt1A1 LYS 82 HD3 0.05 0.01 -0.23 -0.04 1.68 1.47 3kt1A1 LYS 82 HE2 0.07 0.06 -0.08 -0.04 2.99 3.01 3kt1A1 LYS 82 HE3 0.05 0.00 -0.07 -0.04 2.99 2.93 3kt1A1 LYS 83 H 0.05 0.55 0.35 -0.55 8.42 8.81 3kt1A1 LYS 83 HA 0.07 0.11 0.81 -0.75 4.32 4.56 3kt1A1 LYS 83 HB2 0.09 0.03 -0.06 -0.04 1.87 1.89 3kt1A1 LYS 83 HB3 0.25 -0.05 0.07 -0.04 1.79 2.02 3kt1A1 LYS 83 HG2 0.07 0.04 0.08 -0.04 1.46 1.62 3kt1A1 LYS 83 HG3 0.09 -0.07 -0.04 -0.04 1.46 1.41 3kt1A1 LYS 83 HD2 0.31 -0.04 -0.15 -0.04 1.69 1.76 3kt1A1 LYS 83 HD3 0.06 0.09 -0.17 -0.04 1.68 1.62 3kt1A1 LYS 83 HE2 0.06 0.01 -0.03 -0.04 2.99 2.99 3kt1A1 LYS 83 HE3 0.11 -0.05 -0.05 -0.04 2.99 2.95 3kt1A1 GLU 84 H 0.04 0.21 0.15 -0.55 8.60 8.45 3kt1A1 GLU 84 HA -0.05 0.31 1.12 -0.75 4.29 4.92 3kt1A1 GLU 84 HB2 0.08 -0.03 -0.02 -0.04 2.09 2.08 3kt1A1 GLU 84 HB3 0.08 -0.06 0.09 -0.04 1.99 2.05 3kt1A1 GLU 84 HG2 0.18 -0.08 -0.20 -0.04 2.34 2.20 3kt1A1 GLU 84 HG3 0.09 0.29 0.15 -0.04 2.34 2.83 3kt1A1 THR 85 H -0.41 0.61 0.29 -0.55 8.28 8.22 3kt1A1 THR 85 HA -0.13 0.20 0.71 -0.75 4.39 4.41 3kt1A1 THR 85 HB -0.31 -0.07 0.21 -0.04 4.32 4.10 3kt1A1 THR 85 HG23 -0.36 0.02 -0.16 -0.04 1.22 0.68 3kt1A1 ASP 86 H -0.38 0.14 0.14 -0.55 8.40 7.75 3kt1A1 ASP 86 HA -0.52 0.12 0.53 -0.75 4.63 4.00 3kt1A1 ASP 86 HB2 -0.85 0.15 0.14 -0.04 2.71 2.11 3kt1A1 ASP 86 HB3 -2.04 0.01 0.10 -0.04 2.70 0.73 3kt1A1 ILE 87 H -0.31 -0.06 -0.15 -0.55 8.25 7.18 3kt1A1 ILE 87 HA -0.14 0.20 0.39 -0.75 4.18 3.87 3kt1A1 ILE 87 HB -0.14 -0.10 0.07 -0.04 1.89 1.67 3kt1A1 ILE 87 HG12 -0.05 0.12 -0.06 -0.04 1.49 1.46 3kt1A1 ILE 87 HG13 -0.10 -0.04 -0.13 -0.04 1.21 0.90 3kt1A1 ILE 87 HG23 0.10 -0.01 -0.16 -0.04 0.93 0.82 3kt1A1 ILE 87 HD13 -0.03 0.01 -0.03 -0.04 0.88 0.79 3kt1A1 TYR 88 H -0.44 -0.01 -0.11 -0.55 8.29 7.18 3kt1A1 TYR 88 HA -0.32 0.25 0.81 -0.75 4.56 4.55 3kt1A1 TYR 88 HB2 -0.21 0.18 0.17 -0.04 3.06 3.16 3kt1A1 TYR 88 HB3 -0.13 -0.02 -0.17 -0.04 2.98 2.63 3kt1A1 TYR 88 HD2 -0.12 0.06 -0.25 -0.04 7.15 6.79 3kt1A1 TYR 88 HE2 -0.05 0.01 -0.15 -0.04 6.85 6.63 3kt1A1 ARG 89 H -0.60 0.56 0.34 -0.55 8.46 8.21 3kt1A1 ARG 89 HA 0.05 0.27 0.58 -0.75 4.34 4.48 3kt1A1 ARG 89 HB2 0.03 0.06 0.15 -0.04 1.90 2.10 3kt1A1 ARG 89 HB3 -0.12 0.05 0.23 -0.04 1.80 1.92 3kt1A1 ARG 89 HG2 -0.00 -0.06 -0.23 -0.04 1.67 1.33 3kt1A1 ARG 89 HG3 0.06 -0.05 -0.08 -0.04 1.67 1.57 3kt1A1 ARG 89 HD2 0.10 0.03 -0.30 -0.04 3.22 3.01 3kt1A1 ARG 89 HD3 0.07 -0.06 -0.15 -0.04 3.22 3.03 3kt1A1 VAL 90 H 0.04 0.61 0.32 -0.55 8.24 8.66 3kt1A1 VAL 90 HA -0.48 0.15 0.93 -0.75 4.13 3.97 3kt1A1 VAL 90 HB -0.31 -0.05 -0.02 -0.04 2.12 1.71 3kt1A1 VAL 90 HG13 -0.37 0.00 -0.25 -0.04 0.97 0.31 3kt1A1 VAL 90 HG23 -0.52 -0.01 -0.27 -0.04 0.95 0.12 3kt1A1 ASN 91 H -0.24 0.52 0.28 -0.55 8.53 8.55 3kt1A1 ASN 91 HA -0.00 0.12 0.65 -0.75 4.76 4.77 3kt1A1 ASN 91 HB2 -0.17 -0.01 0.22 -0.04 2.88 2.88 3kt1A1 ASN 91 HB3 0.02 -0.02 -0.15 -0.04 2.79 2.61 3kt1A1 ASN 91 HD21 -0.10 -0.03 -0.08 -0.04 7.03 6.77 3kt1A1 ASN 91 HD22 -0.14 -0.04 -0.21 -0.04 7.74 7.31 3kt1A1 GLN 92 H 0.06 0.87 0.31 -0.55 8.47 9.17 3kt1A1 GLN 92 HA 0.12 0.19 0.69 -0.75 4.36 4.61 3kt1A1 GLN 92 HB2 0.05 0.15 0.10 -0.04 2.15 2.41 3kt1A1 GLN 92 HB3 0.05 -0.24 0.06 -0.04 2.02 1.85 3kt1A1 GLN 92 HG2 -0.03 -0.01 -0.08 -0.04 2.40 2.24 3kt1A1 GLN 92 HG3 -0.07 0.03 -0.27 -0.04 2.39 2.05 3kt1A1 GLN 92 HE21 -0.12 0.00 -0.08 -0.04 6.97 6.73 3kt1A1 GLN 92 HE22 -0.33 0.02 -0.10 -0.04 7.69 7.23 3kt1A1 SER 93 H 0.09 0.10 0.26 -0.55 8.46 8.36 3kt1A1 SER 93 HA -0.10 0.21 0.90 -0.75 4.49 4.74 3kt1A1 SER 93 HB2 -0.29 -0.05 0.13 -0.04 3.95 3.69 3kt1A1 SER 93 HB3 -0.41 0.09 -0.15 -0.04 3.93 3.42 3kt1A1 GLY 94 H 0.05 0.05 0.10 -0.55 8.43 8.09 3kt1A1 GLY 94 HA2 0.06 0.23 0.61 -0.51 4.01 4.40 3kt1A1 GLY 94 HA3 0.10 0.03 0.37 -0.51 4.01 4.00 3kt1A1 ASP 95 H 0.00 0.12 -0.39 -0.55 8.40 7.59 3kt1A1 ASP 95 HA 0.03 0.09 0.47 -0.75 4.63 4.47 3kt1A1 ASP 95 HB2 0.02 0.04 0.07 -0.04 2.71 2.80 3kt1A1 ASP 95 HB3 0.02 0.09 0.04 -0.04 2.70 2.81 3kt1A1 LEU 96 H 0.03 0.15 0.20 -0.55 8.37 8.19 3kt1A1 LEU 96 HA 0.03 0.13 0.32 -0.75 4.35 4.08 3kt1A1 LEU 96 HB2 0.03 0.03 0.19 -0.04 1.64 1.84 3kt1A1 LEU 96 HB3 0.02 -0.05 0.14 -0.04 1.64 1.71 3kt1A1 LEU 96 HG 0.03 0.02 0.07 -0.04 1.64 1.71 3kt1A1 LEU 96 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 3kt1A1 LEU 96 HD23 0.02 0.00 -0.10 -0.04 0.89 0.77 3kt1A1 ALA 97 H 0.01 0.03 -0.14 -0.55 8.40 7.75 3kt1A1 ALA 97 HA 0.01 0.15 0.39 -0.75 4.34 4.13 3kt1A1 ALA 97 HB3 0.00 0.00 0.06 -0.04 1.41 1.43 3kt1A1 ASN 98 H -0.00 0.51 -0.51 -0.55 8.53 7.98 3kt1A1 ASN 98 HA -0.04 0.12 0.32 -0.75 4.76 4.40 3kt1A1 ASN 98 HB2 -0.03 0.14 -0.03 -0.04 2.88 2.92 3kt1A1 ASN 98 HB3 -0.06 -0.06 0.00 -0.04 2.79 2.63 3kt1A1 ASN 98 HD21 0.01 -0.06 0.02 -0.04 7.03 6.95 3kt1A1 ASN 98 HD22 -0.01 -0.01 -0.07 -0.04 7.74 7.60 3kt1A1 LEU 99 H -0.01 0.01 -0.19 -0.55 8.37 7.63 3kt1A1 LEU 99 HA -0.02 0.17 0.45 -0.75 4.35 4.20 3kt1A1 LEU 99 HB2 0.01 -0.05 0.01 -0.04 1.64 1.56 3kt1A1 LEU 99 HB3 -0.00 0.06 0.04 -0.04 1.64 1.70 3kt1A1 LEU 99 HG -0.00 -0.10 -0.17 -0.04 1.64 1.33 3kt1A1 LEU 99 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 3kt1A1 LEU 99 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.82 3kt1A1 SER 100 H -0.04 -0.01 -0.16 -0.55 8.46 7.69 3kt1A1 SER 100 HA -0.02 0.17 0.55 -0.75 4.49 4.44 3kt1A1 SER 100 HB2 -0.23 0.13 0.26 -0.04 3.95 4.07 3kt1A1 SER 100 HB3 -0.09 -0.12 0.21 -0.04 3.93 3.89 3kt1A1 GLY 101 H -0.08 0.27 -0.50 -0.55 8.43 7.57 3kt1A1 GLY 101 HA2 -0.08 0.02 0.31 -0.51 4.01 3.75 3kt1A1 GLY 101 HA3 -0.10 0.42 0.87 -0.51 4.01 4.69 3kt1A1 LEU 102 H -0.18 0.04 -0.20 -0.55 8.37 7.49 3kt1A1 LEU 102 HA -0.32 0.10 0.67 -0.75 4.35 4.04 3kt1A1 LEU 102 HB2 -0.29 0.03 -0.00 -0.04 1.64 1.33 3kt1A1 LEU 102 HB3 -0.30 0.09 0.13 -0.04 1.64 1.52 3kt1A1 LEU 102 HG -0.42 0.02 -0.09 -0.04 1.64 1.11 3kt1A1 LEU 102 HD13 -0.35 -0.02 -0.11 -0.04 0.93 0.41 3kt1A1 LEU 102 HD23 -1.29 -0.02 -0.19 -0.04 0.89 -0.65 3kt1A1 ASP 103 H -0.29 0.31 0.04 -0.55 8.40 7.91 3kt1A1 ASP 103 HA -0.13 0.15 0.76 -0.75 4.63 4.65 3kt1A1 ASP 103 HB2 -0.08 0.13 -0.11 -0.04 2.71 2.61 3kt1A1 ASP 103 HB3 -0.07 0.14 0.14 -0.04 2.70 2.87 3kt1A1 TRP 104 H 0.03 0.25 0.03 -0.55 7.97 7.74 3kt1A1 TRP 104 HA 0.02 0.09 0.30 -0.75 4.62 4.27 3kt1A1 TRP 104 HB2 -0.00 0.02 0.06 -0.04 3.23 3.26 3kt1A1 TRP 104 HB3 -0.02 0.05 0.04 -0.04 3.23 3.26 3kt1A1 TRP 104 HD1 0.01 0.02 0.01 -0.04 7.22 7.22 3kt1A1 TRP 104 HE1 0.03 0.04 0.03 -0.04 10.20 10.26 3kt1A1 TRP 104 HE3 -0.01 -0.01 -0.05 -0.04 7.59 7.49 3kt1A1 TRP 104 HZ2 0.03 -0.07 -0.33 -0.04 7.44 7.03 3kt1A1 TRP 104 HZ3 0.00 -0.00 -0.13 -0.04 7.13 6.96 3kt1A1 TRP 104 HH2 0.02 -0.00 -0.17 -0.04 7.19 7.00 3kt1A1 ASP 105 H 0.12 0.05 -0.36 -0.55 8.40 7.66 3kt1A1 ASP 105 HA 0.12 0.17 0.67 -0.75 4.63 4.85 3kt1A1 ASP 105 HB2 0.06 0.00 -0.02 -0.04 2.71 2.71 3kt1A1 ASP 105 HB3 0.06 0.02 0.07 -0.04 2.70 2.80 3kt1A1 ASP 106 H 0.05 0.38 -0.42 -0.55 8.40 7.87 3kt1A1 ASP 106 HA 0.05 0.10 0.64 -0.75 4.63 4.67 3kt1A1 ASP 106 HB2 0.02 0.09 -0.18 -0.04 2.71 2.60 3kt1A1 ASP 106 HB3 -0.00 0.01 0.10 -0.04 2.70 2.77 3kt1A1 LEU 107 H 0.12 0.21 -0.07 -0.55 8.37 8.08 3kt1A1 LEU 107 HA -0.02 0.22 0.76 -0.75 4.35 4.55 3kt1A1 LEU 107 HB2 0.27 0.01 0.05 -0.04 1.64 1.92 3kt1A1 LEU 107 HB3 0.09 0.01 0.11 -0.04 1.64 1.81 3kt1A1 LEU 107 HG 0.14 0.05 -0.12 -0.04 1.64 1.66 3kt1A1 LEU 107 HD13 0.34 -0.01 -0.11 -0.04 0.93 1.12 3kt1A1 LEU 107 HD23 -0.26 0.00 -0.14 -0.04 0.89 0.45 3kt1A1 SER 108 H -0.01 0.25 -0.56 -0.55 8.46 7.59 3kt1A1 SER 108 HA -0.04 0.04 0.28 -0.75 4.49 4.02 3kt1A1 SER 108 HB2 -0.02 0.04 0.05 -0.04 3.95 3.97 3kt1A1 SER 108 HB3 -0.03 0.03 -0.03 -0.04 3.93 3.86 3kt1A1 ARG 109 H -0.03 0.15 -0.22 -0.55 8.46 7.80 3kt1A1 ARG 109 HA -0.02 0.14 0.59 -0.75 4.34 4.30 3kt1A1 ARG 109 HB2 -0.04 0.08 0.04 -0.04 1.90 1.94 3kt1A1 ARG 109 HB3 -0.02 0.04 0.14 -0.04 1.80 1.91 3kt1A1 ARG 109 HG2 -0.02 -0.03 -0.10 -0.04 1.67 1.48 3kt1A1 ARG 109 HG3 -0.03 -0.02 0.02 -0.04 1.67 1.60 3kt1A1 ARG 109 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.13 3kt1A1 ARG 109 HD3 -0.03 0.08 0.04 -0.04 3.22 3.26 3kt1A1 LEU 110 H -0.01 0.30 -0.56 -0.55 8.37 7.55 3kt1A1 LEU 110 HA 0.01 0.19 0.83 -0.75 4.35 4.62 3kt1A1 LEU 110 HB2 -0.03 -0.01 0.09 -0.04 1.64 1.66 3kt1A1 LEU 110 HB3 0.00 -0.15 0.11 -0.04 1.64 1.56 3kt1A1 LEU 110 HG -0.03 0.20 -0.29 -0.04 1.64 1.48 3kt1A1 LEU 110 HD13 -0.10 -0.03 -0.16 -0.04 0.93 0.61 3kt1A1 LEU 110 HD23 -0.07 -0.01 -0.18 -0.04 0.89 0.60 3kt1A1 PRO 111 HA 0.06 0.10 0.37 -0.51 4.44 4.45 3kt1A1 PRO 111 HB2 0.00 -0.00 -0.04 -0.04 2.28 2.20 3kt1A1 PRO 111 HB3 -0.04 0.08 0.08 -0.04 2.02 2.11 3kt1A1 PRO 111 HG2 0.01 -0.05 0.05 -0.04 2.03 2.00 3kt1A1 PRO 111 HG3 -0.01 0.10 0.04 -0.04 2.03 2.11 3kt1A1 PRO 111 HD2 0.01 0.20 -0.10 -0.04 3.68 3.75 3kt1A1 PRO 111 HD3 -0.01 0.33 -0.17 -0.04 3.65 3.76 3kt1A1 ASN 112 H 0.04 0.20 -0.17 -0.55 8.53 8.06 3kt1A1 ASN 112 HA 0.06 0.08 0.50 -0.75 4.76 4.64 3kt1A1 ASN 112 HB2 0.04 0.05 -0.08 -0.04 2.88 2.85 3kt1A1 ASN 112 HB3 0.04 0.05 -0.04 -0.04 2.79 2.79 3kt1A1 ASN 112 HD21 0.02 0.03 -0.02 -0.04 7.03 7.02 3kt1A1 ASN 112 HD22 0.03 0.06 -0.02 -0.04 7.74 7.76 3kt1A1 LEU 113 H 0.07 0.16 -0.25 -0.55 8.37 7.80 3kt1A1 LEU 113 HA 0.09 0.04 0.45 -0.75 4.35 4.17 3kt1A1 LEU 113 HB2 0.05 -0.02 0.08 -0.04 1.64 1.71 3kt1A1 LEU 113 HB3 0.09 0.12 -0.00 -0.04 1.64 1.80 3kt1A1 LEU 113 HG 0.07 0.02 -0.04 -0.04 1.64 1.66 3kt1A1 LEU 113 HD13 -0.13 0.01 -0.11 -0.04 0.93 0.65 3kt1A1 LEU 113 HD23 0.28 -0.01 -0.06 -0.04 0.89 1.06 3kt1A1 PHE 114 H 0.24 0.45 -0.16 -0.55 8.34 8.31 3kt1A1 PHE 114 HA 0.12 0.03 0.42 -0.75 4.62 4.43 3kt1A1 PHE 114 HB2 0.05 0.02 0.09 -0.04 3.15 3.26 3kt1A1 PHE 114 HB3 0.03 0.20 0.17 -0.04 3.06 3.42 3kt1A1 PHE 114 HD2 0.05 -0.00 -0.20 -0.04 7.28 7.08 3kt1A1 PHE 114 HE2 0.04 0.00 -0.06 -0.04 7.38 7.32 3kt1A1 PHE 114 HZ 0.03 0.00 -0.03 -0.04 7.32 7.27 3kt1A1 LYS 115 H 0.24 0.52 -0.12 -0.55 8.42 8.51 3kt1A1 LYS 115 HA 0.16 -0.01 0.40 -0.75 4.32 4.12 3kt1A1 LYS 115 HB2 0.12 0.04 0.14 -0.04 1.87 2.13 3kt1A1 LYS 115 HB3 0.05 0.15 0.17 -0.04 1.79 2.12 3kt1A1 LYS 115 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 3kt1A1 LYS 115 HG3 -0.00 -0.03 -0.07 -0.04 1.46 1.32 3kt1A1 LYS 115 HD2 0.11 -0.02 0.05 -0.04 1.69 1.79 3kt1A1 LYS 115 HD3 0.06 -0.00 0.01 -0.04 1.68 1.71 3kt1A1 LYS 115 HE2 0.01 0.01 0.03 -0.04 2.99 3.01 3kt1A1 LYS 115 HE3 0.01 -0.01 0.04 -0.04 2.99 2.98 3kt1A1 LEU 116 H 0.04 0.52 -0.21 -0.55 8.37 8.19 3kt1A1 LEU 116 HA -0.10 -0.02 0.32 -0.75 4.35 3.81 3kt1A1 LEU 116 HB2 -0.02 -0.02 0.04 -0.04 1.64 1.60 3kt1A1 LEU 116 HB3 0.04 0.10 0.14 -0.04 1.64 1.88 3kt1A1 LEU 116 HG -0.03 0.03 -0.28 -0.04 1.64 1.32 3kt1A1 LEU 116 HD13 -0.16 -0.02 -0.04 -0.04 0.93 0.66 3kt1A1 LEU 116 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.75 3kt1A1 ARG 117 H 0.03 0.62 -0.10 -0.55 8.46 8.46 3kt1A1 ARG 117 HA 0.07 0.01 0.36 -0.75 4.34 4.02 3kt1A1 ARG 117 HB2 0.09 -0.01 0.05 -0.04 1.90 1.99 3kt1A1 ARG 117 HB3 -0.12 0.12 0.11 -0.04 1.80 1.87 3kt1A1 ARG 117 HG2 -0.11 0.02 -0.23 -0.04 1.67 1.31 3kt1A1 ARG 117 HG3 -0.06 -0.05 -0.03 -0.04 1.67 1.49 3kt1A1 ARG 117 HD2 -0.29 -0.02 -0.06 -0.04 3.22 2.80 3kt1A1 ARG 117 HD3 -0.17 -0.03 -0.06 -0.04 3.22 2.91 3kt1A1 GLN 118 H -0.12 0.54 -0.25 -0.55 8.47 8.09 3kt1A1 GLN 118 HA -0.05 0.03 0.31 -0.75 4.36 3.90 3kt1A1 GLN 118 HB2 -0.21 0.07 0.08 -0.04 2.15 2.05 3kt1A1 GLN 118 HB3 0.00 0.12 0.16 -0.04 2.02 2.26 3kt1A1 GLN 118 HG2 0.05 -0.07 -0.14 -0.04 2.40 2.19 3kt1A1 GLN 118 HG3 0.01 -0.01 -0.00 -0.04 2.39 2.35 3kt1A1 GLN 118 HE21 0.18 -0.03 -0.03 -0.04 6.97 7.05 3kt1A1 GLN 118 HE22 0.18 0.01 -0.03 -0.04 7.69 7.80 3kt1A1 ILE 119 H -0.03 0.61 -0.09 -0.55 8.25 8.19 3kt1A1 ILE 119 HA 0.12 -0.06 0.43 -0.75 4.18 3.92 3kt1A1 ILE 119 HB -0.09 -0.05 0.01 -0.04 1.89 1.73 3kt1A1 ILE 119 HG12 -0.18 0.14 0.14 -0.04 1.49 1.54 3kt1A1 ILE 119 HG13 -0.26 0.08 -0.03 -0.04 1.21 0.95 3kt1A1 ILE 119 HG23 -0.06 0.01 0.06 -0.04 0.93 0.91 3kt1A1 ILE 119 HD13 -0.83 -0.04 -0.08 -0.04 0.88 -0.11 3kt1A1 LEU 120 H -0.04 0.49 -0.24 -0.55 8.37 8.03 3kt1A1 LEU 120 HA -0.33 0.00 0.26 -0.75 4.35 3.53 3kt1A1 LEU 120 HB2 -0.16 0.10 0.06 -0.04 1.64 1.60 3kt1A1 LEU 120 HB3 -0.55 -0.02 -0.07 -0.04 1.64 0.97 3kt1A1 LEU 120 HG -0.25 0.01 -0.04 -0.04 1.64 1.31 3kt1A1 LEU 120 HD13 -0.19 -0.02 -0.17 -0.04 0.93 0.51 3kt1A1 LEU 120 HD23 -0.70 -0.02 -0.11 -0.04 0.89 0.03 3kt1A1 TYR 121 H 0.17 0.36 -0.36 -0.55 8.29 7.91 3kt1A1 TYR 121 HA 0.27 0.20 0.86 -0.75 4.56 5.14 3kt1A1 TYR 121 HB2 -0.01 0.08 0.06 -0.04 3.06 3.14 3kt1A1 TYR 121 HB3 0.06 0.05 0.17 -0.04 2.98 3.22 3kt1A1 TYR 121 HD2 0.03 0.19 -0.02 -0.04 7.15 7.31 3kt1A1 TYR 121 HE2 -0.14 0.01 -0.01 -0.04 6.85 6.67 3kt1A1 SER 122 H 0.18 0.23 -0.38 -0.55 8.46 7.95 3kt1A1 SER 122 HA 0.13 0.03 0.51 -0.75 4.49 4.41 3kt1A1 SER 122 HB2 0.12 -0.16 0.12 -0.04 3.95 3.99 3kt1A1 SER 122 HB3 0.16 0.23 0.20 -0.04 3.93 4.48 3kt1A1 LYS 123 H 0.09 0.13 0.18 -0.55 8.42 8.26 3kt1A1 LYS 123 HA 0.08 0.15 0.43 -0.75 4.32 4.23 3kt1A1 LYS 123 HB2 0.05 0.04 0.17 -0.04 1.87 2.10 3kt1A1 LYS 123 HB3 0.03 -0.06 0.13 -0.04 1.79 1.85 3kt1A1 LYS 123 HG2 0.04 -0.00 -0.03 -0.04 1.46 1.42 3kt1A1 LYS 123 HG3 0.03 0.02 0.05 -0.04 1.46 1.53 3kt1A1 LYS 123 HD2 0.01 -0.01 0.01 -0.04 1.69 1.67 3kt1A1 LYS 123 HD3 0.00 -0.01 -0.08 -0.04 1.68 1.56 3kt1A1 LYS 123 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 3kt1A1 LYS 123 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3kt1A1 GLN 124 H 0.07 0.06 -0.12 -0.55 8.47 7.92 3kt1A1 GLN 124 HA 0.04 0.07 0.31 -0.75 4.36 4.02 3kt1A1 GLN 124 HB2 0.05 -0.01 0.01 -0.04 2.15 2.15 3kt1A1 GLN 124 HB3 -0.40 0.08 -0.05 -0.04 2.02 1.61 3kt1A1 GLN 124 HG2 -0.34 0.02 0.02 -0.04 2.40 2.05 3kt1A1 GLN 124 HG3 -0.12 0.02 0.03 -0.04 2.39 2.28 3kt1A1 GLN 124 HE21 -0.04 0.01 0.02 -0.04 6.97 6.93 3kt1A1 GLN 124 HE22 -0.14 0.01 0.03 -0.04 7.69 7.54 3kt1A1 TYR 125 H 0.32 0.11 -0.32 -0.55 8.29 7.85 3kt1A1 TYR 125 HA 0.12 0.03 0.38 -0.75 4.56 4.34 3kt1A1 TYR 125 HB2 0.02 -0.02 0.02 -0.04 3.06 3.03 3kt1A1 TYR 125 HB3 0.00 0.21 -0.05 -0.04 2.98 3.11 3kt1A1 TYR 125 HD2 -0.88 0.11 -0.13 -0.04 7.15 6.20 3kt1A1 TYR 125 HE2 -1.17 0.00 -0.10 -0.04 6.85 5.54 3kt1A1 ARG 126 H 0.13 0.56 -0.24 -0.55 8.46 8.35 3kt1A1 ARG 126 HA -0.20 0.05 0.38 -0.75 4.34 3.81 3kt1A1 ARG 126 HB2 0.07 0.02 0.07 -0.04 1.90 2.02 3kt1A1 ARG 126 HB3 0.00 -0.08 -0.06 -0.04 1.80 1.62 3kt1A1 ARG 126 HG2 -0.03 -0.04 -0.07 -0.04 1.67 1.48 3kt1A1 ARG 126 HG3 0.17 0.12 -0.17 -0.04 1.67 1.76 3kt1A1 ARG 126 HD2 0.16 0.00 -0.35 -0.04 3.22 2.99 3kt1A1 ARG 126 HD3 0.38 0.15 -0.21 -0.04 3.22 3.49 3kt1A1 ASP 127 H 0.05 0.64 -0.14 -0.55 8.40 8.41 3kt1A1 ASP 127 HA 0.00 0.02 0.39 -0.75 4.63 4.29 3kt1A1 ASP 127 HB2 0.08 0.11 0.11 -0.04 2.71 2.98 3kt1A1 ASP 127 HB3 0.04 -0.04 -0.05 -0.04 2.70 2.61 3kt1A1 PHE 128 H 0.16 0.42 -0.18 -0.55 8.34 8.19 3kt1A1 PHE 128 HA -0.00 0.01 0.49 -0.75 4.62 4.35 3kt1A1 PHE 128 HB2 -0.03 -0.02 0.08 -0.04 3.15 3.14 3kt1A1 PHE 128 HB3 -0.36 0.12 0.17 -0.04 3.06 2.95 3kt1A1 PHE 128 HD2 -0.65 0.03 -0.00 -0.04 7.28 6.62 3kt1A1 PHE 128 HE2 -0.09 -0.03 -0.06 -0.04 7.38 7.16 3kt1A1 PHE 128 HZ 0.08 -0.02 -0.08 -0.04 7.32 7.26 3kt1A1 PHE 129 H -0.29 0.63 -0.15 -0.55 8.34 7.98 3kt1A1 PHE 129 HA -1.03 -0.00 0.19 -0.75 4.62 3.03 3kt1A1 PHE 129 HB2 -0.93 0.22 0.06 -0.04 3.15 2.46 3kt1A1 PHE 129 HB3 -0.68 0.04 -0.08 -0.04 3.06 2.30 3kt1A1 PHE 129 HD2 -0.87 -0.01 -0.15 -0.04 7.28 6.21 3kt1A1 PHE 129 HE2 -0.66 -0.01 -0.21 -0.04 7.38 6.46 3kt1A1 PHE 129 HZ -0.72 0.00 -0.21 -0.04 7.32 6.35 3kt1A1 GLY 130 H -0.19 0.68 -0.14 -0.55 8.43 8.23 3kt1A1 GLY 130 HA2 -0.22 -0.01 0.38 -0.51 4.01 3.65 3kt1A1 GLY 130 HA3 -0.12 0.25 0.26 -0.51 4.01 3.88 3kt1A1 TYR 131 H -0.06 0.45 -0.30 -0.55 8.29 7.83 3kt1A1 TYR 131 HA -0.13 -0.01 0.48 -0.75 4.56 4.15 3kt1A1 TYR 131 HB2 -0.08 -0.03 0.11 -0.04 3.06 3.02 3kt1A1 TYR 131 HB3 -0.16 0.14 0.21 -0.04 2.98 3.14 3kt1A1 TYR 131 HD2 -0.08 0.01 -0.02 -0.04 7.15 7.02 3kt1A1 TYR 131 HE2 -0.04 -0.05 -0.13 -0.04 6.85 6.59 3kt1A1 VAL 132 H -0.39 0.60 -0.03 -0.55 8.24 7.86 3kt1A1 VAL 132 HA -0.55 0.01 0.35 -0.75 4.13 3.19 3kt1A1 VAL 132 HB -0.80 0.23 0.12 -0.04 2.12 1.62 3kt1A1 VAL 132 HG13 -0.45 0.00 -0.21 -0.04 0.97 0.27 3kt1A1 VAL 132 HG23 -0.26 -0.05 0.03 -0.04 0.95 0.62 3kt1A1 THR 133 H -0.41 0.33 -0.38 -0.55 8.28 7.27 3kt1A1 THR 133 HA -0.19 0.17 0.66 -0.75 4.39 4.27 3kt1A1 THR 133 HB -0.15 -0.06 0.03 -0.04 4.32 4.10 3kt1A1 THR 133 HG23 -0.40 -0.01 -0.15 -0.04 1.22 0.61 3kt1A1 LYS 134 H -0.27 0.34 -0.40 -0.55 8.42 7.53 3kt1A1 LYS 134 HA -0.15 -0.01 0.35 -0.75 4.32 3.76 3kt1A1 LYS 134 HB2 -0.11 0.18 -0.09 -0.04 1.87 1.81 3kt1A1 LYS 134 HB3 -0.09 -0.09 0.22 -0.04 1.79 1.79 3kt1A1 LYS 134 HG2 -0.15 -0.10 0.04 -0.04 1.46 1.21 3kt1A1 LYS 134 HG3 -0.25 0.14 -0.08 -0.04 1.46 1.23 3kt1A1 LYS 134 HD2 -0.17 0.02 -0.05 -0.04 1.69 1.45 3kt1A1 LYS 134 HD3 -0.12 0.06 -0.09 -0.04 1.68 1.49 3kt1A1 LYS 134 HE2 -0.07 -0.01 0.01 -0.04 2.99 2.88 3kt1A1 LYS 134 HE3 -0.09 -0.06 0.00 -0.04 2.99 2.80 3kt1A1 ALA 135 H -0.15 0.28 -0.14 -0.55 8.40 7.85 3kt1A1 ALA 135 HA -0.07 0.18 0.60 -0.75 4.34 4.30 3kt1A1 ALA 135 HB3 -0.11 -0.00 -0.09 -0.04 1.41 1.17 3kt1A1 GLY 136 H -0.07 0.13 -0.17 -0.55 8.43 7.77 3kt1A1 GLY 136 HA2 -0.03 -0.04 0.21 -0.51 4.01 3.63 3kt1A1 GLY 136 HA3 -0.04 0.08 0.60 -0.51 4.01 4.14 3kt1A1 LYS 137 H -0.02 0.09 0.13 -0.55 8.42 8.06 3kt1A1 LYS 137 HA -0.01 0.07 0.42 -0.75 4.32 4.05 3kt1A1 LYS 137 HB2 0.01 0.03 0.09 -0.04 1.87 1.95 3kt1A1 LYS 137 HB3 0.03 0.12 -0.04 -0.04 1.79 1.86 3kt1A1 LYS 137 HG2 0.00 -0.04 -0.05 -0.04 1.46 1.34 3kt1A1 LYS 137 HG3 0.02 -0.10 -0.13 -0.04 1.46 1.21 3kt1A1 LYS 137 HD2 0.02 -0.00 -0.13 -0.04 1.69 1.54 3kt1A1 LYS 137 HD3 0.01 0.07 -0.13 -0.04 1.68 1.59 3kt1A1 LYS 137 HE2 0.01 -0.06 -0.08 -0.04 2.99 2.82 3kt1A1 LYS 137 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.87 3kt1A1 LEU 138 H 0.04 0.14 0.11 -0.55 8.37 8.11 3kt1A1 LEU 138 HA 0.08 0.32 0.85 -0.75 4.35 4.84 3kt1A1 LEU 138 HB2 0.04 -0.07 -0.06 -0.04 1.64 1.51 3kt1A1 LEU 138 HB3 0.20 0.01 -0.05 -0.04 1.64 1.76 3kt1A1 LEU 138 HG -0.06 0.05 -0.47 -0.04 1.64 1.12 3kt1A1 LEU 138 HD13 -0.35 -0.01 -0.14 -0.04 0.93 0.39 3kt1A1 LEU 138 HD23 0.01 0.05 -0.28 -0.04 0.89 0.63 3kt1A1 SER 139 H 0.18 0.72 0.11 -0.55 8.46 8.92 3kt1A1 SER 139 HA 0.11 -0.08 0.49 -0.75 4.49 4.25 3kt1A1 SER 139 HB2 0.12 0.28 -0.11 -0.04 3.95 4.19 3kt1A1 SER 139 HB3 0.18 0.06 0.09 -0.04 3.93 4.22 3kt1A1 GLY 140 H 0.09 0.04 0.24 -0.55 8.43 8.26 3kt1A1 GLY 140 HA2 0.25 0.34 0.72 -0.51 4.01 4.81 3kt1A1 GLY 140 HA3 0.11 -0.02 0.35 -0.51 4.01 3.94 3kt1A1 SER 141 H 0.02 -0.08 0.01 -0.55 8.46 7.86 3kt1A1 SER 141 HA -0.07 0.24 0.65 -0.75 4.49 4.55 3kt1A1 SER 141 HB2 -0.05 0.04 0.05 -0.04 3.95 3.95 3kt1A1 SER 141 HB3 -0.02 -0.02 0.01 -0.04 3.93 3.87 3kt1A1 LYS 142 H -0.03 -0.04 -0.19 -0.55 8.42 7.61 3kt1A1 LYS 142 HA -0.17 0.16 0.64 -0.75 4.32 4.20 3kt1A1 LYS 142 HB2 -0.09 -0.09 0.05 -0.04 1.87 1.70 3kt1A1 LYS 142 HB3 -0.07 0.00 0.14 -0.04 1.79 1.82 3kt1A1 LYS 142 HG2 -0.52 0.07 -0.12 -0.04 1.46 0.85 3kt1A1 LYS 142 HG3 -0.24 0.02 -0.02 -0.04 1.46 1.19 3kt1A1 LYS 142 HD2 -0.16 -0.04 -0.02 -0.04 1.69 1.42 3kt1A1 LYS 142 HD3 -0.35 0.01 -0.02 -0.04 1.68 1.27 3kt1A1 LYS 142 HE2 -0.66 0.03 -0.07 -0.04 2.99 2.25 3kt1A1 LYS 142 HE3 -0.23 0.01 -0.04 -0.04 2.99 2.69 3kt1A1 THR 143 H -0.33 0.40 -0.14 -0.55 8.28 7.67 3kt1A1 THR 143 HA -1.23 0.13 0.44 -0.75 4.39 2.98 3kt1A1 THR 143 HB -0.71 -0.05 -0.04 -0.04 4.32 3.48 3kt1A1 THR 143 HG23 -0.80 0.02 -0.12 -0.04 1.22 0.27 3kt1A1 ASP 144 H -0.16 0.21 0.03 -0.55 8.40 7.93 3kt1A1 ASP 144 HA -0.18 0.08 0.74 -0.75 4.63 4.51 3kt1A1 ASP 144 HB2 0.10 0.08 -0.43 -0.04 2.71 2.42 3kt1A1 ASP 144 HB3 0.43 0.06 0.14 -0.04 2.70 3.29 3kt1A1 MET 145 H -0.55 0.25 0.15 -0.55 8.47 7.76 3kt1A1 MET 145 HA -0.20 0.37 1.14 -0.75 4.52 5.07 3kt1A1 MET 145 HB2 -1.04 -0.09 -0.02 -0.04 2.15 0.96 3kt1A1 MET 145 HB3 -0.16 0.02 -0.08 -0.04 2.03 1.77 3kt1A1 MET 145 HG2 -0.01 0.10 -0.15 -0.04 2.63 2.52 3kt1A1 MET 145 HG3 -0.01 -0.08 -0.36 -0.04 2.56 2.07 3kt1A1 MET 145 HE3 0.18 0.00 -0.14 -0.04 2.10 2.10 3kt1A1 SER 146 H -0.04 0.80 0.37 -0.55 8.46 9.05 3kt1A1 SER 146 HA 0.44 0.09 0.64 -0.75 4.49 4.90 3kt1A1 SER 146 HB2 0.20 -0.06 0.05 -0.04 3.95 4.09 3kt1A1 SER 146 HB3 0.22 0.04 -0.17 -0.04 3.93 3.98 3kt1A1 ILE 147 H 0.25 0.14 0.11 -0.55 8.25 8.21 3kt1A1 ILE 147 HA 0.15 0.31 1.13 -0.75 4.18 5.01 3kt1A1 ILE 147 HB 0.18 -0.05 0.07 -0.04 1.89 2.05 3kt1A1 ILE 147 HG12 0.21 0.05 -0.12 -0.04 1.49 1.60 3kt1A1 ILE 147 HG13 0.40 -0.13 -0.35 -0.04 1.21 1.09 3kt1A1 ILE 147 HG23 0.30 0.02 -0.17 -0.04 0.93 1.05 3kt1A1 ILE 147 HD13 0.05 -0.00 -0.11 -0.04 0.88 0.78 3kt1A1 ASN 148 H 0.09 0.65 0.38 -0.55 8.53 9.10 3kt1A1 ASN 148 HA 0.13 0.26 0.98 -0.75 4.76 5.38 3kt1A1 ASN 148 HB2 0.12 -0.01 -0.06 -0.04 2.88 2.90 3kt1A1 ASN 148 HB3 -0.03 0.07 -0.04 -0.04 2.79 2.74 3kt1A1 ASN 148 HD21 0.05 -0.06 -0.25 -0.04 7.03 6.73 3kt1A1 ASN 148 HD22 0.06 0.06 -0.23 -0.04 7.74 7.59 3kt1A1 THR 149 H -0.28 0.49 0.27 -0.55 8.28 8.21 3kt1A1 THR 149 HA -0.07 0.40 0.90 -0.75 4.39 4.87 3kt1A1 THR 149 HB -0.16 -0.04 -0.15 -0.04 4.32 3.93 3kt1A1 THR 149 HG23 -1.02 0.01 -0.18 -0.04 1.22 -0.02 3kt1A1 TYR 150 H 0.17 0.63 0.24 -0.55 8.29 8.79 3kt1A1 TYR 150 HA -0.03 0.06 0.95 -0.75 4.56 4.78 3kt1A1 TYR 150 HB2 -0.00 0.03 0.18 -0.04 3.06 3.22 3kt1A1 TYR 150 HB3 0.06 0.10 0.05 -0.04 2.98 3.14 3kt1A1 TYR 150 HD2 0.01 0.02 -0.36 -0.04 7.15 6.78 3kt1A1 TYR 150 HE2 -0.01 -0.06 -0.27 -0.04 6.85 6.46 3kt1A1 THR 151 H -0.03 0.11 0.09 -0.55 8.28 7.90 3kt1A1 THR 151 HA -0.06 0.43 0.97 -0.75 4.39 4.98 3kt1A1 THR 151 HB -0.19 -0.06 0.16 -0.04 4.32 4.18 3kt1A1 THR 151 HG23 -0.60 -0.02 -0.11 -0.04 1.22 0.45 3kt1A1 LYS 152 H -0.01 0.06 0.17 -0.55 8.42 8.08 3kt1A1 LYS 152 HA 0.11 0.19 0.43 -0.75 4.32 4.30 3kt1A1 LYS 152 HB2 0.03 -0.03 0.01 -0.04 1.87 1.84 3kt1A1 LYS 152 HB3 0.04 -0.04 0.07 -0.04 1.79 1.83 3kt1A1 LYS 152 HG2 0.09 0.05 -0.19 -0.04 1.46 1.37 3kt1A1 LYS 152 HG3 0.07 -0.00 -0.32 -0.04 1.46 1.17 3kt1A1 LYS 152 HD2 0.03 -0.11 -0.18 -0.04 1.69 1.38 3kt1A1 LYS 152 HD3 0.04 -0.00 -0.09 -0.04 1.68 1.59 3kt1A1 LYS 152 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.90 3kt1A1 LYS 152 HE3 0.06 0.02 -0.12 -0.04 2.99 2.92 3kt1A1 GLY 153 H 0.20 0.60 0.36 -0.55 8.43 9.04 3kt1A1 GLY 153 HA2 0.27 -0.09 0.38 -0.51 4.01 4.06 3kt1A1 GLY 153 HA3 0.19 0.15 0.63 -0.51 4.01 4.47 3kt1A1 CYS 154 H 0.17 0.52 -0.15 -0.55 8.50 8.50 3kt1A1 CYS 154 HA 0.05 0.12 0.72 -0.75 4.58 4.72 3kt1A1 CYS 154 HB2 0.15 0.03 0.25 -0.04 2.97 3.35 3kt1A1 CYS 154 HB3 -0.25 0.06 0.26 -0.04 2.97 3.00 3kt1A1 HIS 155 H -0.23 0.47 0.45 -0.55 8.41 8.54 3kt1A1 HIS 155 HA 0.27 0.16 0.52 -0.75 4.63 4.82 3kt1A1 HIS 155 HB2 -0.17 0.08 -0.03 -0.04 3.26 3.11 3kt1A1 HIS 155 HB3 0.04 0.01 -0.28 -0.04 3.20 2.93 3kt1A1 HIS 155 HD2 -0.31 0.08 -0.29 -0.04 6.97 6.40 3kt1A1 HIS 155 HE1 0.18 0.02 -0.09 -0.04 7.75 7.82 3kt1A1 LEU 156 H 0.21 0.55 0.22 -0.55 8.37 8.81 3kt1A1 LEU 156 HA 0.08 0.12 0.78 -0.75 4.35 4.57 3kt1A1 LEU 156 HB2 0.17 -0.02 -0.08 -0.04 1.64 1.67 3kt1A1 LEU 156 HB3 0.21 -0.08 0.10 -0.04 1.64 1.82 3kt1A1 LEU 156 HG 0.07 0.19 -0.21 -0.04 1.64 1.65 3kt1A1 LEU 156 HD13 -0.07 -0.02 -0.07 -0.04 0.93 0.73 3kt1A1 LEU 156 HD23 0.04 -0.03 -0.12 -0.04 0.89 0.74 3kt1A1 LEU 157 H 0.01 0.45 0.20 -0.55 8.37 8.49 3kt1A1 LEU 157 HA -0.09 0.07 0.45 -0.75 4.35 4.03 3kt1A1 LEU 157 HB2 -0.21 -0.00 0.14 -0.04 1.64 1.52 3kt1A1 LEU 157 HB3 -0.48 0.01 0.09 -0.04 1.64 1.22 3kt1A1 LEU 157 HG -0.17 0.05 -0.03 -0.04 1.64 1.44 3kt1A1 LEU 157 HD13 -0.83 -0.01 -0.04 -0.04 0.93 0.02 3kt1A1 LEU 157 HD23 -0.58 -0.00 -0.13 -0.04 0.89 0.14 3kt1A1 THR 158 H -0.11 0.14 0.11 -0.55 8.28 7.87 3kt1A1 THR 158 HA -0.05 0.20 0.25 -0.75 4.39 4.03 3kt1A1 THR 158 HB -0.09 0.06 -0.10 -0.04 4.32 4.15 3kt1A1 THR 158 HG23 -0.49 -0.02 -0.24 -0.04 1.22 0.43 3kt1A1 HIS 159 H -0.15 0.64 0.42 -0.55 8.41 8.78 3kt1A1 HIS 159 HA 0.15 0.07 0.46 -0.75 4.63 4.56 3kt1A1 HIS 159 HB2 0.04 -0.19 0.15 -0.04 3.26 3.22 3kt1A1 HIS 159 HB3 0.02 0.20 -0.10 -0.04 3.20 3.28 3kt1A1 HIS 159 HD2 0.13 -0.23 -0.10 -0.04 6.97 6.72 3kt1A1 HIS 159 HE1 -0.02 -0.05 -0.20 -0.04 7.75 7.44 3kt1A1 ASP 160 H 0.07 0.06 0.13 -0.55 8.40 8.12 3kt1A1 ASP 160 HA -0.21 0.56 0.91 -0.75 4.63 5.14 3kt1A1 ASP 160 HB2 -0.58 -0.04 -0.08 -0.04 2.71 1.96 3kt1A1 ASP 160 HB3 -1.48 0.04 -0.31 -0.04 2.70 0.92 3kt1A1 ASP 161 H 0.27 0.03 -0.01 -0.55 8.40 8.14 3kt1A1 ASP 161 HA 0.32 -0.01 0.22 -0.75 4.63 4.40 3kt1A1 ASP 161 HB2 0.51 0.25 -0.40 -0.04 2.71 3.03 3kt1A1 ASP 161 HB3 0.42 -0.02 0.07 -0.04 2.70 3.13 3kt1A1 VAL 162 H 0.04 -0.01 -0.58 -0.55 8.24 7.14 3kt1A1 VAL 162 HA 0.13 0.18 0.55 -0.75 4.13 4.23 3kt1A1 VAL 162 HB 0.03 -0.00 -0.09 -0.04 2.12 2.02 3kt1A1 VAL 162 HG13 -0.06 -0.04 0.07 -0.04 0.97 0.90 3kt1A1 VAL 162 HG23 0.01 0.03 -0.09 -0.04 0.95 0.86 3kt1A1 ILE 163 H 0.03 0.45 0.24 -0.55 8.25 8.42 3kt1A1 ILE 163 HA 0.00 0.12 0.72 -0.75 4.18 4.28 3kt1A1 ILE 163 HB -0.21 0.03 -0.05 -0.04 1.89 1.63 3kt1A1 ILE 163 HG12 -0.02 -0.10 -0.74 -0.04 1.49 0.59 3kt1A1 ILE 163 HG13 -0.08 -0.03 -0.18 -0.04 1.21 0.88 3kt1A1 ILE 163 HG23 -0.09 -0.02 -0.10 -0.04 0.93 0.67 3kt1A1 ILE 163 HD13 -0.01 0.07 -0.04 -0.04 0.88 0.87 3kt1A1 GLY 164 H 0.04 0.14 0.10 -0.55 8.43 8.15 3kt1A1 GLY 164 HA2 0.10 0.03 0.32 -0.51 4.01 3.95 3kt1A1 GLY 164 HA3 0.06 -0.07 0.33 -0.51 4.01 3.83 3kt1A1 SER 165 H 0.16 0.07 0.14 -0.55 8.46 8.29 3kt1A1 SER 165 HA 0.07 0.24 0.65 -0.75 4.49 4.69 3kt1A1 SER 165 HB2 0.08 -0.07 0.24 -0.04 3.95 4.16 3kt1A1 SER 165 HB3 0.10 -0.04 0.07 -0.04 3.93 4.03 3kt1A1 ARG 166 H 0.02 0.43 -0.24 -0.55 8.46 8.12 3kt1A1 ARG 166 HA -0.42 -0.02 0.45 -0.75 4.34 3.59 3kt1A1 ARG 166 HB2 -0.05 0.09 0.19 -0.04 1.90 2.08 3kt1A1 ARG 166 HB3 -0.03 0.01 -0.06 -0.04 1.80 1.67 3kt1A1 ARG 166 HG2 -0.70 -0.05 -0.04 -0.04 1.67 0.84 3kt1A1 ARG 166 HG3 -0.32 -0.10 -0.01 -0.04 1.67 1.19 3kt1A1 ARG 166 HD2 -0.39 0.08 0.12 -0.04 3.22 2.99 3kt1A1 ARG 166 HD3 -1.27 0.02 0.01 -0.04 3.22 1.93 3kt1A1 ARG 167 H -0.06 0.70 0.52 -0.55 8.46 9.07 3kt1A1 ARG 167 HA -0.17 0.21 0.96 -0.75 4.34 4.58 3kt1A1 ARG 167 HB2 -0.22 -0.06 -0.07 -0.04 1.90 1.50 3kt1A1 ARG 167 HB3 -0.02 -0.01 -0.08 -0.04 1.80 1.65 3kt1A1 ARG 167 HG2 -0.06 -0.06 -0.25 -0.04 1.67 1.26 3kt1A1 ARG 167 HG3 -0.19 0.02 0.04 -0.04 1.67 1.50 3kt1A1 ARG 167 HD2 -0.07 0.02 -0.13 -0.04 3.22 2.99 3kt1A1 ARG 167 HD3 -0.10 0.28 -0.06 -0.04 3.22 3.29 3kt1A1 ILE 168 H 0.15 0.32 0.32 -0.55 8.25 8.50 3kt1A1 ILE 168 HA 0.08 0.24 1.08 -0.75 4.18 4.83 3kt1A1 ILE 168 HB 0.37 -0.13 0.03 -0.04 1.89 2.12 3kt1A1 ILE 168 HG12 -0.05 0.08 -0.14 -0.04 1.49 1.33 3kt1A1 ILE 168 HG13 0.00 -0.05 -0.28 -0.04 1.21 0.84 3kt1A1 ILE 168 HG23 0.06 0.02 -0.30 -0.04 0.93 0.67 3kt1A1 ILE 168 HD13 -0.30 -0.01 -0.22 -0.04 0.88 0.30 3kt1A1 SER 169 H -0.12 0.66 0.28 -0.55 8.46 8.73 3kt1A1 SER 169 HA -0.36 0.20 1.04 -0.75 4.49 4.61 3kt1A1 SER 169 HB2 0.00 0.00 0.03 -0.04 3.95 3.94 3kt1A1 SER 169 HB3 -1.19 0.01 0.11 -0.04 3.93 2.81 3kt1A1 PHE 170 H -0.76 0.69 0.35 -0.55 8.34 8.07 3kt1A1 PHE 170 HA -0.07 0.25 0.84 -0.75 4.62 4.89 3kt1A1 PHE 170 HB2 0.12 0.02 0.03 -0.04 3.15 3.29 3kt1A1 PHE 170 HB3 0.24 -0.02 -0.23 -0.04 3.06 3.01 3kt1A1 PHE 170 HD2 -0.12 -0.00 -0.36 -0.04 7.28 6.75 3kt1A1 PHE 170 HE2 -0.45 0.02 -0.28 -0.04 7.38 6.63 3kt1A1 PHE 170 HZ -0.30 -0.03 -0.21 -0.04 7.32 6.75 3kt1A1 ILE 171 H 0.08 0.71 0.33 -0.55 8.25 8.83 3kt1A1 ILE 171 HA -0.31 0.19 0.74 -0.75 4.18 4.05 3kt1A1 ILE 171 HB -0.64 -0.06 -0.03 -0.04 1.89 1.11 3kt1A1 ILE 171 HG12 -0.05 0.03 -0.10 -0.04 1.49 1.33 3kt1A1 ILE 171 HG13 0.01 0.01 -0.09 -0.04 1.21 1.10 3kt1A1 ILE 171 HG23 -0.51 0.00 -0.16 -0.04 0.93 0.23 3kt1A1 ILE 171 HD13 -0.18 0.04 -0.24 -0.04 0.88 0.47 3kt1A1 LEU 172 H -0.11 0.73 0.29 -0.55 8.37 8.73 3kt1A1 LEU 172 HA -0.05 0.31 1.21 -0.75 4.35 5.06 3kt1A1 LEU 172 HB2 0.00 -0.02 -0.03 -0.04 1.64 1.55 3kt1A1 LEU 172 HB3 -0.01 0.01 0.14 -0.04 1.64 1.74 3kt1A1 LEU 172 HG -0.10 0.01 -0.29 -0.04 1.64 1.22 3kt1A1 LEU 172 HD13 -0.07 0.04 -0.23 -0.04 0.93 0.63 3kt1A1 LEU 172 HD23 -0.10 -0.02 -0.10 -0.04 0.89 0.62 3kt1A1 TYR 173 H 0.07 0.64 0.34 -0.55 8.29 8.80 3kt1A1 TYR 173 HA -0.08 0.09 0.85 -0.75 4.56 4.67 3kt1A1 TYR 173 HB2 -0.08 0.10 0.11 -0.04 3.06 3.15 3kt1A1 TYR 173 HB3 -0.15 0.03 -0.12 -0.04 2.98 2.70 3kt1A1 TYR 173 HD2 -0.12 0.10 -0.09 -0.04 7.15 7.00 3kt1A1 TYR 173 HE2 -0.09 -0.00 -0.09 -0.04 6.85 6.63 3kt1A1 LEU 174 H 0.03 0.66 0.26 -0.55 8.37 8.77 3kt1A1 LEU 174 HA 0.15 0.04 0.94 -0.75 4.35 4.73 3kt1A1 LEU 174 HB2 0.07 0.00 -0.04 -0.04 1.64 1.64 3kt1A1 LEU 174 HB3 0.21 -0.03 0.14 -0.04 1.64 1.92 3kt1A1 LEU 174 HG -0.13 -0.02 -0.17 -0.04 1.64 1.29 3kt1A1 LEU 174 HD13 -0.03 -0.03 -0.35 -0.04 0.93 0.48 3kt1A1 LEU 174 HD23 0.09 -0.01 -0.09 -0.04 0.89 0.84 3kt1A1 PRO 175 HA 0.05 0.05 0.71 -0.51 4.44 4.74 3kt1A1 PRO 175 HB2 0.24 0.03 0.05 -0.04 2.28 2.55 3kt1A1 PRO 175 HB3 -0.40 0.06 0.11 -0.04 2.02 1.76 3kt1A1 PRO 175 HG2 0.18 -0.11 -0.15 -0.04 2.03 1.92 3kt1A1 PRO 175 HG3 -0.11 0.24 -0.10 -0.04 2.03 2.02 3kt1A1 PRO 175 HD2 0.12 0.14 -0.59 -0.04 3.68 3.31 3kt1A1 PRO 175 HD3 -0.04 0.15 -0.18 -0.04 3.65 3.54 3kt1A1 ASP 176 H 0.20 0.14 0.16 -0.55 8.40 8.34 3kt1A1 ASP 176 HA 0.02 0.09 0.41 -0.75 4.63 4.40 3kt1A1 ASP 176 HB2 0.12 0.06 0.17 -0.04 2.71 3.02 3kt1A1 ASP 176 HB3 0.15 0.01 0.13 -0.04 2.70 2.94 3kt1A1 PRO 177 HA -0.33 0.09 0.40 -0.51 4.44 4.09 3kt1A1 PRO 177 HB2 -0.62 -0.01 0.03 -0.04 2.28 1.65 3kt1A1 PRO 177 HB3 -2.49 0.01 0.12 -0.04 2.02 -0.37 3kt1A1 PRO 177 HG2 -0.28 -0.00 0.05 -0.04 2.03 1.76 3kt1A1 PRO 177 HG3 -0.48 0.02 0.08 -0.04 2.03 1.61 3kt1A1 PRO 177 HD2 -0.13 0.03 0.21 -0.04 3.68 3.76 3kt1A1 PRO 177 HD3 -0.24 0.25 0.16 -0.04 3.65 3.78 3kt1A1 ASP 178 H -0.06 0.03 -0.47 -0.55 8.40 7.35 3kt1A1 ASP 178 HA -0.03 0.23 0.83 -0.75 4.63 4.91 3kt1A1 ASP 178 HB2 -0.03 -0.01 0.01 -0.04 2.71 2.63 3kt1A1 ASP 178 HB3 -0.02 0.00 0.14 -0.04 2.70 2.79 3kt1A1 ARG 179 H 0.05 0.47 -0.16 -0.55 8.46 8.27 3kt1A1 ARG 179 HA 0.05 0.10 0.66 -0.75 4.34 4.40 3kt1A1 ARG 179 HB2 0.12 -0.01 -0.04 -0.04 1.90 1.93 3kt1A1 ARG 179 HB3 0.10 0.05 0.05 -0.04 1.80 1.96 3kt1A1 ARG 179 HG2 0.04 0.14 -0.03 -0.04 1.67 1.77 3kt1A1 ARG 179 HG3 0.04 -0.14 -0.39 -0.04 1.67 1.14 3kt1A1 ARG 179 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.16 3kt1A1 ARG 179 HD3 0.06 -0.01 -0.03 -0.04 3.22 3.20 3kt1A1 LYS 180 H 0.06 0.10 0.08 -0.55 8.42 8.11 3kt1A1 LYS 180 HA 0.12 0.11 0.67 -0.75 4.32 4.46 3kt1A1 LYS 180 HB2 0.03 -0.01 0.06 -0.04 1.87 1.90 3kt1A1 LYS 180 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.71 3kt1A1 LYS 180 HG2 0.04 0.16 -0.15 -0.04 1.46 1.47 3kt1A1 LYS 180 HG3 0.04 -0.00 -0.01 -0.04 1.46 1.45 3kt1A1 LYS 180 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.57 3kt1A1 LYS 180 HD3 -0.07 -0.07 -0.15 -0.04 1.68 1.35 3kt1A1 LYS 180 HE2 -0.02 0.09 -0.07 -0.04 2.99 2.94 3kt1A1 LYS 180 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 3kt1A1 TRP 181 H 0.29 0.16 0.11 -0.55 7.97 7.98 3kt1A1 TRP 181 HA 0.14 0.06 0.75 -0.75 4.62 4.81 3kt1A1 TRP 181 HB2 0.09 -0.05 0.07 -0.04 3.23 3.31 3kt1A1 TRP 181 HB3 0.01 0.09 0.06 -0.04 3.23 3.36 3kt1A1 TRP 181 HD1 -0.04 -0.10 -0.34 -0.04 7.22 6.70 3kt1A1 TRP 181 HE1 0.03 0.57 -0.07 -0.04 10.20 10.69 3kt1A1 TRP 181 HE3 0.16 -0.07 -0.02 -0.04 7.59 7.62 3kt1A1 TRP 181 HZ2 0.07 0.08 -0.29 -0.04 7.44 7.26 3kt1A1 TRP 181 HZ3 0.03 -0.01 -0.17 -0.04 7.13 6.94 3kt1A1 TRP 181 HH2 0.01 0.02 -0.33 -0.04 7.19 6.85 3kt1A1 LYS 182 H -1.70 0.12 0.07 -0.55 8.42 6.35 3kt1A1 LYS 182 HA -0.33 0.18 0.50 -0.75 4.32 3.92 3kt1A1 LYS 182 HB2 -1.68 -0.03 0.00 -0.04 1.87 0.12 3kt1A1 LYS 182 HB3 -0.48 -0.07 0.06 -0.04 1.79 1.26 3kt1A1 LYS 182 HG2 -0.30 0.01 -0.20 -0.04 1.46 0.93 3kt1A1 LYS 182 HG3 -0.70 0.16 -0.13 -0.04 1.46 0.75 3kt1A1 LYS 182 HD2 -0.33 -0.01 -0.03 -0.04 1.69 1.28 3kt1A1 LYS 182 HD3 -0.14 -0.01 -0.03 -0.04 1.68 1.47 3kt1A1 LYS 182 HE2 -0.07 -0.02 -0.02 -0.04 2.99 2.83 3kt1A1 LYS 182 HE3 -0.07 0.07 -0.00 -0.04 2.99 2.95 3kt1A1 SER 183 H -0.19 0.15 0.13 -0.55 8.46 8.01 3kt1A1 SER 183 HA -0.05 0.15 0.39 -0.75 4.49 4.23 3kt1A1 SER 183 HB2 -0.06 -0.06 0.11 -0.04 3.95 3.90 3kt1A1 SER 183 HB3 -0.04 0.07 -0.01 -0.04 3.93 3.92 3kt1A1 HIS 184 H -0.15 0.05 -0.13 -0.55 8.41 7.64 3kt1A1 HIS 184 HA -0.15 0.15 0.30 -0.75 4.63 4.18 3kt1A1 HIS 184 HB2 -0.13 0.08 0.07 -0.04 3.26 3.24 3kt1A1 HIS 184 HB3 -0.14 -0.03 0.06 -0.04 3.20 3.05 3kt1A1 HIS 184 HD2 -0.00 0.05 -0.22 -0.04 6.97 6.75 3kt1A1 HIS 184 HE1 -0.13 -0.00 -0.04 -0.04 7.75 7.53 3kt1A1 TYR 185 H -0.61 0.18 -0.65 -0.55 8.29 6.66 3kt1A1 TYR 185 HA -0.41 -0.02 0.42 -0.75 4.56 3.79 3kt1A1 TYR 185 HB2 -1.19 0.36 0.01 -0.04 3.06 2.20 3kt1A1 TYR 185 HB3 -1.19 -0.03 -0.05 -0.04 2.98 1.67 3kt1A1 TYR 185 HD2 -1.74 0.05 -0.10 -0.04 7.15 5.32 3kt1A1 TYR 185 HE2 -0.35 0.08 0.01 -0.04 6.85 6.55 3kt1A1 GLY 186 H -0.01 0.46 -0.22 -0.55 8.43 8.11 3kt1A1 GLY 186 HA2 0.10 0.02 0.31 -0.51 4.01 3.92 3kt1A1 GLY 186 HA3 0.14 0.21 0.69 -0.51 4.01 4.54 3kt1A1 GLY 187 H 0.22 0.50 -0.29 -0.55 8.43 8.31 3kt1A1 GLY 187 HA2 0.10 0.26 0.23 -0.51 4.01 4.09 3kt1A1 GLY 187 HA3 0.20 -0.03 0.37 -0.51 4.01 4.04 3kt1A1 GLY 188 H 0.14 -0.06 -0.48 -0.55 8.43 7.49 3kt1A1 GLY 188 HA2 -0.01 0.19 0.51 -0.51 4.01 4.20 3kt1A1 GLY 188 HA3 0.04 -0.05 0.19 -0.51 4.01 3.68 3kt1A1 LEU 189 H -0.06 0.39 0.32 -0.55 8.37 8.47 3kt1A1 LEU 189 HA 0.06 0.22 0.92 -0.75 4.35 4.80 3kt1A1 LEU 189 HB2 0.08 0.02 0.11 -0.04 1.64 1.81 3kt1A1 LEU 189 HB3 -0.05 -0.11 0.19 -0.04 1.64 1.63 3kt1A1 LEU 189 HG 0.17 -0.04 -0.06 -0.04 1.64 1.66 3kt1A1 LEU 189 HD13 -0.09 -0.02 -0.18 -0.04 0.93 0.60 3kt1A1 LEU 189 HD23 0.20 0.02 -0.07 -0.04 0.89 1.00 3kt1A1 ARG 190 H 0.08 0.71 0.35 -0.55 8.46 9.05 3kt1A1 ARG 190 HA -0.17 0.28 1.20 -0.75 4.34 4.90 3kt1A1 ARG 190 HB2 0.05 -0.04 0.03 -0.04 1.90 1.90 3kt1A1 ARG 190 HB3 -0.22 0.04 0.03 -0.04 1.80 1.61 3kt1A1 ARG 190 HG2 -0.05 0.01 -0.12 -0.04 1.67 1.47 3kt1A1 ARG 190 HG3 0.03 -0.04 -0.44 -0.04 1.67 1.18 3kt1A1 ARG 190 HD2 0.01 0.04 -0.07 -0.04 3.22 3.16 3kt1A1 ARG 190 HD3 0.09 -0.06 -0.08 -0.04 3.22 3.13 3kt1A1 LEU 191 H -0.31 0.55 0.38 -0.55 8.37 8.44 3kt1A1 LEU 191 HA 0.09 0.29 1.10 -0.75 4.35 5.08 3kt1A1 LEU 191 HB2 -0.46 -0.07 0.07 -0.04 1.64 1.14 3kt1A1 LEU 191 HB3 -0.46 0.10 0.02 -0.04 1.64 1.26 3kt1A1 LEU 191 HG -0.68 -0.05 -0.18 -0.04 1.64 0.68 3kt1A1 LEU 191 HD13 -1.81 0.02 -0.10 -0.04 0.93 -1.01 3kt1A1 LEU 191 HD23 -0.43 0.02 -0.32 -0.04 0.89 0.12 3kt1A1 PHE 192 H 0.46 0.75 0.34 -0.55 8.34 9.33 3kt1A1 PHE 192 HA 0.06 0.06 0.86 -0.75 4.62 4.85 3kt1A1 PHE 192 HB2 0.17 -0.02 0.04 -0.04 3.15 3.30 3kt1A1 PHE 192 HB3 0.06 0.14 -0.02 -0.04 3.06 3.21 3kt1A1 PHE 192 HD2 0.08 0.23 -0.35 -0.04 7.28 7.19 3kt1A1 PHE 192 HE2 0.06 0.11 -0.19 -0.04 7.38 7.32 3kt1A1 PHE 192 HZ 0.08 -0.01 -0.10 -0.04 7.32 7.25 3kt1A1 PRO 193 HA 0.21 0.16 0.69 -0.51 4.44 4.99 3kt1A1 PRO 193 HB2 0.10 0.04 0.07 -0.04 2.28 2.45 3kt1A1 PRO 193 HB3 0.07 0.02 0.17 -0.04 2.02 2.23 3kt1A1 PRO 193 HG2 0.09 -0.04 0.04 -0.04 2.03 2.07 3kt1A1 PRO 193 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 3kt1A1 PRO 193 HD2 0.08 0.26 0.33 -0.04 3.68 4.31 3kt1A1 PRO 193 HD3 -0.01 0.02 0.28 -0.04 3.65 3.89 3kt1A1 SER 194 H 0.19 0.20 0.17 -0.55 8.46 8.48 3kt1A1 SER 194 HA 0.08 0.07 1.06 -0.75 4.49 4.95 3kt1A1 SER 194 HB2 0.29 -0.03 0.02 -0.04 3.95 4.19 3kt1A1 SER 194 HB3 0.01 0.05 -0.22 -0.04 3.93 3.74 3kt1A1 ILE 195 H -0.02 0.57 0.21 -0.55 8.25 8.46 3kt1A1 ILE 195 HA 0.08 0.03 0.60 -0.75 4.18 4.14 3kt1A1 ILE 195 HB -0.12 0.12 0.01 -0.04 1.89 1.86 3kt1A1 ILE 195 HG12 0.07 0.02 -0.14 -0.04 1.49 1.40 3kt1A1 ILE 195 HG13 -0.01 -0.02 -0.15 -0.04 1.21 0.99 3kt1A1 ILE 195 HG23 -0.03 -0.05 -0.27 -0.04 0.93 0.54 3kt1A1 ILE 195 HD13 -0.26 -0.00 -0.14 -0.04 0.88 0.43 3kt1A1 LEU 196 H -0.15 0.46 0.15 -0.55 8.37 8.28 3kt1A1 LEU 196 HA -0.02 0.09 0.05 -0.75 4.35 3.72 3kt1A1 LEU 196 HB2 -0.12 0.02 0.19 -0.04 1.64 1.69 3kt1A1 LEU 196 HB3 -0.09 0.09 0.32 -0.04 1.64 1.92 3kt1A1 LEU 196 HG -0.27 -0.07 -0.02 -0.04 1.64 1.24 3kt1A1 LEU 196 HD13 -0.64 -0.02 -0.18 -0.04 0.93 0.05 3kt1A1 LEU 196 HD23 -0.56 0.04 -0.13 -0.04 0.89 0.20 3kt1A1 PRO 197 HA -0.77 0.17 0.41 -0.51 4.44 3.73 3kt1A1 PRO 197 HB2 -0.18 -0.01 0.06 -0.04 2.28 2.11 3kt1A1 PRO 197 HB3 -0.34 0.07 0.09 -0.04 2.02 1.80 3kt1A1 PRO 197 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 3kt1A1 PRO 197 HG3 0.10 0.07 0.08 -0.04 2.03 2.24 3kt1A1 PRO 197 HD2 -0.08 0.07 0.18 -0.04 3.68 3.81 3kt1A1 PRO 197 HD3 0.04 0.12 0.15 -0.04 3.65 3.91 3kt1A1 ASN 198 H -0.36 0.65 0.36 -0.55 8.53 8.64 3kt1A1 ASN 198 HA 0.12 -0.03 0.33 -0.75 4.76 4.43 3kt1A1 ASN 198 HB2 -0.10 0.08 -0.23 -0.04 2.88 2.60 3kt1A1 ASN 198 HB3 0.01 -0.01 0.18 -0.04 2.79 2.93 3kt1A1 ASN 198 HD21 -0.01 -0.07 0.05 -0.04 7.03 6.96 3kt1A1 ASN 198 HD22 0.25 0.05 0.07 -0.04 7.74 8.07 3kt1A1 VAL 199 H -0.24 0.62 -0.49 -0.55 8.24 7.57 3kt1A1 VAL 199 HA -0.28 0.20 0.86 -0.75 4.13 4.16 3kt1A1 VAL 199 HB -0.32 -0.22 0.13 -0.04 2.12 1.67 3kt1A1 VAL 199 HG13 -0.16 0.00 -0.05 -0.04 0.97 0.72 3kt1A1 VAL 199 HG23 -0.41 0.06 -0.19 -0.04 0.95 0.37 3kt1A1 PRO 200 HA -0.11 0.13 0.70 -0.51 4.44 4.64 3kt1A1 PRO 200 HB2 -0.34 0.20 -0.12 -0.04 2.28 1.98 3kt1A1 PRO 200 HB3 -0.66 0.03 -0.02 -0.04 2.02 1.34 3kt1A1 PRO 200 HG2 -0.58 -0.09 -0.05 -0.04 2.03 1.28 3kt1A1 PRO 200 HG3 -1.70 0.01 -0.12 -0.04 2.03 0.18 3kt1A1 PRO 200 HD2 -0.88 0.15 0.04 -0.04 3.68 2.94 3kt1A1 PRO 200 HD3 -1.64 0.08 -0.29 -0.04 3.65 1.76 3kt1A1 HIS 201 H 0.17 0.60 0.20 -0.55 8.41 8.83 3kt1A1 HIS 201 HA 0.01 0.05 0.62 -0.75 4.63 4.56 3kt1A1 HIS 201 HB2 0.06 -0.03 -0.09 -0.04 3.26 3.17 3kt1A1 HIS 201 HB3 0.10 0.14 -0.01 -0.04 3.20 3.39 3kt1A1 HIS 201 HD2 0.01 -0.25 0.07 -0.04 6.97 6.76 3kt1A1 HIS 201 HE1 0.07 0.03 0.22 -0.04 7.75 8.03 3kt1A1 SER 202 H -0.07 0.10 0.16 -0.55 8.46 8.11 3kt1A1 SER 202 HA 0.07 0.09 0.26 -0.75 4.49 4.16 3kt1A1 SER 202 HB2 -0.03 0.05 0.15 -0.04 3.95 4.08 3kt1A1 SER 202 HB3 0.03 -0.14 0.11 -0.04 3.93 3.89 3kt1A1 ASP 203 H 0.27 -0.00 -0.21 -0.55 8.40 7.91 3kt1A1 ASP 203 HA 0.11 0.26 0.85 -0.75 4.63 5.10 3kt1A1 ASP 203 HB2 -0.31 -0.06 0.07 -0.04 2.71 2.37 3kt1A1 ASP 203 HB3 -0.20 0.14 0.08 -0.04 2.70 2.67 3kt1A1 PRO 204 HA -0.74 0.11 0.47 -0.51 4.44 3.77 3kt1A1 PRO 204 HB2 -0.46 0.02 0.01 -0.04 2.28 1.82 3kt1A1 PRO 204 HB3 -1.49 0.00 -0.12 -0.04 2.02 0.37 3kt1A1 PRO 204 HG2 -0.14 -0.01 0.00 -0.04 2.03 1.84 3kt1A1 PRO 204 HG3 -0.17 0.03 0.02 -0.04 2.03 1.86 3kt1A1 PRO 204 HD2 -0.03 0.03 0.22 -0.04 3.68 3.86 3kt1A1 PRO 204 HD3 0.03 0.23 0.22 -0.04 3.65 4.08 3kt1A1 SER 205 H -0.23 0.56 0.46 -0.55 8.46 8.71 3kt1A1 SER 205 HA -0.06 0.18 1.00 -0.75 4.49 4.87 3kt1A1 SER 205 HB2 -0.03 -0.05 0.15 -0.04 3.95 3.97 3kt1A1 SER 205 HB3 -0.04 0.00 0.04 -0.04 3.93 3.89 3kt1A1 ALA 206 H -0.22 0.30 0.28 -0.55 8.40 8.21 3kt1A1 ALA 206 HA -0.08 0.13 0.69 -0.75 4.34 4.32 3kt1A1 ALA 206 HB3 -0.21 0.02 0.04 -0.04 1.41 1.21 3kt1A1 LYS 207 H -0.07 0.22 0.13 -0.55 8.42 8.14 3kt1A1 LYS 207 HA -0.15 0.37 0.84 -0.75 4.32 4.63 3kt1A1 LYS 207 HB2 -0.05 0.05 -0.10 -0.04 1.87 1.72 3kt1A1 LYS 207 HB3 -0.03 -0.06 0.01 -0.04 1.79 1.67 3kt1A1 LYS 207 HG2 -0.01 -0.09 -0.41 -0.04 1.46 0.91 3kt1A1 LYS 207 HG3 -0.02 0.09 -0.21 -0.04 1.46 1.28 3kt1A1 LYS 207 HD2 0.04 -0.06 -0.11 -0.04 1.69 1.52 3kt1A1 LYS 207 HD3 0.03 0.04 -0.12 -0.04 1.68 1.59 3kt1A1 LYS 207 HE2 0.03 0.02 -0.07 -0.04 2.99 2.94 3kt1A1 LYS 207 HE3 0.01 -0.00 -0.09 -0.04 2.99 2.87 3kt1A1 LEU 208 H -0.14 0.77 0.27 -0.55 8.37 8.73 3kt1A1 LEU 208 HA 0.02 0.11 0.88 -0.75 4.35 4.60 3kt1A1 LEU 208 HB2 -0.18 0.06 0.06 -0.04 1.64 1.54 3kt1A1 LEU 208 HB3 -0.07 -0.06 0.08 -0.04 1.64 1.55 3kt1A1 LEU 208 HG 0.28 0.03 -0.07 -0.04 1.64 1.83 3kt1A1 LEU 208 HD13 0.07 -0.01 -0.13 -0.04 0.93 0.81 3kt1A1 LEU 208 HD23 0.11 0.01 -0.09 -0.04 0.89 0.87 3kt1A1 VAL 209 H 0.03 0.18 0.08 -0.55 8.24 7.98 3kt1A1 VAL 209 HA 0.03 0.22 0.77 -0.75 4.13 4.40 3kt1A1 VAL 209 HB 0.05 -0.06 0.14 -0.04 2.12 2.22 3kt1A1 VAL 209 HG13 0.16 0.00 -0.28 -0.04 0.97 0.81 3kt1A1 VAL 209 HG23 0.03 -0.01 -0.07 -0.04 0.95 0.86 3kt1A1 PRO 210 HA -0.09 0.06 0.51 -0.51 4.44 4.41 3kt1A1 PRO 210 HB2 -0.93 0.07 -0.09 -0.04 2.28 1.28 3kt1A1 PRO 210 HB3 -0.57 -0.01 -0.11 -0.04 2.02 1.29 3kt1A1 PRO 210 HG2 -1.06 0.03 -0.02 -0.04 2.03 0.94 3kt1A1 PRO 210 HG3 -0.96 0.05 -0.02 -0.04 2.03 1.06 3kt1A1 PRO 210 HD2 -0.25 0.11 0.06 -0.04 3.68 3.56 3kt1A1 PRO 210 HD3 -0.18 0.30 0.19 -0.04 3.65 3.91 3kt1A1 GLN 211 H 0.04 0.07 0.16 -0.55 8.47 8.19 3kt1A1 GLN 211 HA 0.11 0.16 0.81 -0.75 4.36 4.70 3kt1A1 GLN 211 HB2 0.16 -0.01 0.06 -0.04 2.15 2.32 3kt1A1 GLN 211 HB3 0.17 -0.01 0.16 -0.04 2.02 2.31 3kt1A1 GLN 211 HG2 0.13 0.05 -0.01 -0.04 2.40 2.52 3kt1A1 GLN 211 HG3 0.12 -0.02 0.03 -0.04 2.39 2.47 3kt1A1 GLN 211 HE21 0.19 0.40 0.05 -0.04 6.97 7.57 3kt1A1 GLN 211 HE22 0.12 0.06 -0.18 -0.04 7.69 7.65 3kt1A1 PHE 212 H 0.28 0.14 0.10 -0.55 8.34 8.31 3kt1A1 PHE 212 HA 0.06 0.19 0.57 -0.75 4.62 4.69 3kt1A1 PHE 212 HB2 0.07 0.20 -0.05 -0.04 3.15 3.32 3kt1A1 PHE 212 HB3 0.07 -0.03 0.12 -0.04 3.06 3.17 3kt1A1 PHE 212 HD2 0.05 0.10 -0.05 -0.04 7.28 7.34 3kt1A1 PHE 212 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.32 3kt1A1 PHE 212 HZ 0.02 -0.13 -0.27 -0.04 7.32 6.91 3kt1A1 ASN 213 H -0.61 0.46 0.39 -0.55 8.53 8.21 3kt1A1 ASN 213 HA -0.38 0.00 0.36 -0.75 4.76 3.99 3kt1A1 ASN 213 HB2 -0.66 -0.00 -0.19 -0.04 2.88 1.98 3kt1A1 ASN 213 HB3 -0.06 0.10 0.14 -0.04 2.79 2.93 3kt1A1 ASN 213 HD21 -0.04 0.52 -0.06 -0.04 7.03 7.41 3kt1A1 ASN 213 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 3kt1A1 GLN 214 H 0.01 0.50 -0.12 -0.55 8.47 8.31 3kt1A1 GLN 214 HA 0.04 0.20 1.16 -0.75 4.36 5.00 3kt1A1 GLN 214 HB2 0.08 -0.08 0.04 -0.04 2.15 2.16 3kt1A1 GLN 214 HB3 0.08 0.07 0.13 -0.04 2.02 2.27 3kt1A1 GLN 214 HG2 0.05 0.08 -0.21 -0.04 2.40 2.27 3kt1A1 GLN 214 HG3 -0.17 0.05 -0.06 -0.04 2.39 2.18 3kt1A1 GLN 214 HE21 0.04 0.03 -0.09 -0.04 6.97 6.91 3kt1A1 GLN 214 HE22 -0.10 0.04 -0.12 -0.04 7.69 7.48 3kt1A1 ILE 215 H 0.11 0.54 0.36 -0.55 8.25 8.71 3kt1A1 ILE 215 HA 0.17 0.39 1.11 -0.75 4.18 5.10 3kt1A1 ILE 215 HB 0.07 -0.09 -0.06 -0.04 1.89 1.77 3kt1A1 ILE 215 HG12 0.44 0.08 -0.23 -0.04 1.49 1.73 3kt1A1 ILE 215 HG13 0.20 0.05 -0.27 -0.04 1.21 1.15 3kt1A1 ILE 215 HG23 0.28 0.01 0.01 -0.04 0.93 1.18 3kt1A1 ILE 215 HD13 -0.23 -0.02 -0.16 -0.04 0.88 0.43 3kt1A1 ALA 216 H 0.27 0.56 0.37 -0.55 8.40 9.05 3kt1A1 ALA 216 HA 0.18 0.31 1.01 -0.75 4.34 5.08 3kt1A1 ALA 216 HB3 0.26 -0.01 0.07 -0.04 1.41 1.69 3kt1A1 PHE 217 H -0.09 0.55 0.35 -0.55 8.34 8.60 3kt1A1 PHE 217 HA -0.05 0.19 0.83 -0.75 4.62 4.83 3kt1A1 PHE 217 HB2 0.05 0.06 0.01 -0.04 3.15 3.23 3kt1A1 PHE 217 HB3 0.35 -0.02 -0.21 -0.04 3.06 3.14 3kt1A1 PHE 217 HD2 -0.02 -0.02 -0.47 -0.04 7.28 6.73 3kt1A1 PHE 217 HE2 -0.10 -0.01 -0.31 -0.04 7.38 6.92 3kt1A1 PHE 217 HZ -0.07 0.01 -0.25 -0.04 7.32 6.97 3kt1A1 PHE 218 H -0.26 0.54 0.31 -0.55 8.34 8.38 3kt1A1 PHE 218 HA 0.13 0.03 0.46 -0.75 4.62 4.48 3kt1A1 PHE 218 HB2 0.27 0.25 0.09 -0.04 3.15 3.72 3kt1A1 PHE 218 HB3 0.23 0.03 0.20 -0.04 3.06 3.48 3kt1A1 PHE 218 HD2 0.09 0.07 -0.44 -0.04 7.28 6.95 3kt1A1 PHE 218 HE2 -0.14 0.01 -0.17 -0.04 7.38 7.03 3kt1A1 PHE 218 HZ -1.17 -0.02 -0.18 -0.04 7.32 5.92 3kt1A1 LYS 219 H 0.20 0.20 0.12 -0.55 8.42 8.38 3kt1A1 LYS 219 HA 0.09 0.09 0.78 -0.75 4.32 4.53 3kt1A1 LYS 219 HB2 0.03 0.02 0.11 -0.04 1.87 1.99 3kt1A1 LYS 219 HB3 0.12 -0.02 0.10 -0.04 1.79 1.95 3kt1A1 LYS 219 HG2 0.11 0.05 -0.19 -0.04 1.46 1.39 3kt1A1 LYS 219 HG3 0.04 0.12 0.09 -0.04 1.46 1.67 3kt1A1 LYS 219 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.58 3kt1A1 LYS 219 HD3 -0.02 0.09 -0.14 -0.04 1.68 1.58 3kt1A1 LYS 219 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 3kt1A1 LYS 219 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.98 3kt1A1 VAL 220 H 0.15 0.54 0.26 -0.55 8.24 8.65 3kt1A1 VAL 220 HA 0.32 0.00 0.43 -0.75 4.13 4.13 3kt1A1 VAL 220 HB 0.24 0.11 0.08 -0.04 2.12 2.50 3kt1A1 VAL 220 HG13 0.24 -0.00 -0.26 -0.04 0.97 0.91 3kt1A1 VAL 220 HG23 0.21 -0.03 -0.32 -0.04 0.95 0.77 3kt1A1 LEU 221 H 0.09 0.13 0.17 -0.55 8.37 8.22 3kt1A1 LEU 221 HA 0.18 0.26 0.88 -0.75 4.35 4.92 3kt1A1 LEU 221 HB2 -0.04 0.00 0.16 -0.04 1.64 1.73 3kt1A1 LEU 221 HB3 0.11 -0.09 0.05 -0.04 1.64 1.67 3kt1A1 LEU 221 HG 0.11 0.14 -0.14 -0.04 1.64 1.71 3kt1A1 LEU 221 HD13 0.00 -0.02 0.00 -0.04 0.93 0.88 3kt1A1 LEU 221 HD23 0.09 0.02 0.01 -0.04 0.89 0.97 3kt1A1 PRO 222 HA -0.11 -0.05 0.41 -0.51 4.44 4.18 3kt1A1 PRO 222 HB2 -0.17 0.05 0.01 -0.04 2.28 2.13 3kt1A1 PRO 222 HB3 -0.23 0.06 0.09 -0.04 2.02 1.91 3kt1A1 PRO 222 HG2 -0.05 0.00 0.10 -0.04 2.03 2.04 3kt1A1 PRO 222 HG3 -0.43 0.08 0.06 -0.04 2.03 1.70 3kt1A1 PRO 222 HD2 0.21 0.14 0.24 -0.04 3.68 4.22 3kt1A1 PRO 222 HD3 0.27 0.22 0.01 -0.04 3.65 4.10 3kt1A1 GLY 223 H -0.24 0.11 0.19 -0.55 8.43 7.94 3kt1A1 GLY 223 HA2 -0.21 -0.00 0.40 -0.51 4.01 3.68 3kt1A1 GLY 223 HA3 -0.35 0.15 0.59 -0.51 4.01 3.89 3kt1A1 PHE 224 H -0.21 0.43 -0.08 -0.55 8.34 7.93 3kt1A1 PHE 224 HA -0.00 0.16 0.99 -0.75 4.62 5.02 3kt1A1 PHE 224 HB2 -0.14 0.07 -0.05 -0.04 3.15 2.99 3kt1A1 PHE 224 HB3 -0.10 0.01 -0.04 -0.04 3.06 2.89 3kt1A1 PHE 224 HD2 0.00 0.09 -0.09 -0.04 7.28 7.25 3kt1A1 PHE 224 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.29 3kt1A1 PHE 224 HZ -0.00 -0.04 -0.01 -0.04 7.32 7.23 3kt1A1 SER 225 H -0.35 0.41 0.21 -0.55 8.46 8.18 3kt1A1 SER 225 HA -1.98 0.14 0.28 -0.75 4.49 2.17 3kt1A1 SER 225 HB2 -0.45 0.05 0.13 -0.04 3.95 3.64 3kt1A1 SER 225 HB3 -0.33 0.03 0.20 -0.04 3.93 3.78 3kt1A1 PHE 226 H -0.15 0.75 0.06 -0.55 8.34 8.44 3kt1A1 PHE 226 HA -0.08 0.16 0.49 -0.75 4.62 4.43 3kt1A1 PHE 226 HB2 0.02 0.14 0.08 -0.04 3.15 3.35 3kt1A1 PHE 226 HB3 -0.16 -0.01 -0.11 -0.04 3.06 2.74 3kt1A1 PHE 226 HD2 -0.17 0.10 -0.27 -0.04 7.28 6.90 3kt1A1 PHE 226 HE2 -0.24 0.01 -0.22 -0.04 7.38 6.89 3kt1A1 PHE 226 HZ -0.32 0.02 -0.10 -0.04 7.32 6.88 3kt1A1 HIS 227 H -0.14 0.68 0.47 -0.55 8.41 8.87 3kt1A1 HIS 227 HA 0.40 0.17 0.93 -0.75 4.63 5.39 3kt1A1 HIS 227 HB2 0.06 0.04 0.08 -0.04 3.26 3.41 3kt1A1 HIS 227 HB3 -0.00 -0.01 -0.26 -0.04 3.20 2.88 3kt1A1 HIS 227 HD2 0.19 -0.02 -0.26 -0.04 6.97 6.83 3kt1A1 HIS 227 HE1 0.09 -0.13 -0.38 -0.04 7.75 7.29 3kt1A1 ASP 228 H 0.33 0.59 0.37 -0.55 8.40 9.14 3kt1A1 ASP 228 HA 0.16 0.15 0.38 -0.75 4.63 4.56 3kt1A1 ASP 228 HB2 0.13 0.24 0.11 -0.04 2.71 3.16 3kt1A1 ASP 228 HB3 0.19 -0.07 -0.27 -0.04 2.70 2.50 3kt1A1 VAL 229 H 0.17 0.60 0.24 -0.55 8.24 8.69 3kt1A1 VAL 229 HA 0.10 0.25 1.03 -0.75 4.13 4.75 3kt1A1 VAL 229 HB 0.15 -0.17 0.12 -0.04 2.12 2.18 3kt1A1 VAL 229 HG13 -0.31 0.07 -0.21 -0.04 0.97 0.48 3kt1A1 VAL 229 HG23 0.06 -0.01 -0.14 -0.04 0.95 0.82 3kt1A1 GLU 230 H 0.11 0.72 0.11 -0.55 8.60 8.99 3kt1A1 GLU 230 HA 0.22 0.03 0.44 -0.75 4.29 4.22 3kt1A1 GLU 230 HB2 0.16 0.02 0.04 -0.04 2.09 2.27 3kt1A1 GLU 230 HB3 0.13 -0.03 0.11 -0.04 1.99 2.16 3kt1A1 GLU 230 HG2 0.25 0.21 -0.11 -0.04 2.34 2.64 3kt1A1 GLU 230 HG3 0.30 0.05 0.05 -0.04 2.34 2.70 3kt1A1 GLU 231 H 0.33 0.10 0.19 -0.55 8.60 8.67 3kt1A1 GLU 231 HA 0.34 0.37 0.54 -0.75 4.29 4.79 3kt1A1 GLU 231 HB2 0.41 0.02 0.08 -0.04 2.09 2.56 3kt1A1 GLU 231 HB3 0.66 -0.07 0.06 -0.04 1.99 2.59 3kt1A1 GLU 231 HG2 0.36 0.11 -0.19 -0.04 2.34 2.58 3kt1A1 GLU 231 HG3 0.41 0.16 -0.20 -0.04 2.34 2.67 3kt1A1 VAL 232 H 0.31 0.49 0.28 -0.55 8.24 8.77 3kt1A1 VAL 232 HA 0.26 0.14 0.79 -0.75 4.13 4.57 3kt1A1 VAL 232 HB 0.25 0.10 0.05 -0.04 2.12 2.49 3kt1A1 VAL 232 HG13 0.22 0.02 -0.16 -0.04 0.97 1.01 3kt1A1 VAL 232 HG23 0.35 0.04 -0.11 -0.04 0.95 1.19 3kt1A1 LYS 233 H 0.10 0.71 0.15 -0.55 8.42 8.83 3kt1A1 LYS 233 HA 0.14 0.02 0.27 -0.75 4.32 4.00 3kt1A1 LYS 233 HB2 -0.05 0.19 -0.08 -0.04 1.87 1.89 3kt1A1 LYS 233 HB3 -0.07 -0.04 0.09 -0.04 1.79 1.72 3kt1A1 LYS 233 HG2 -0.09 -0.10 -0.09 -0.04 1.46 1.14 3kt1A1 LYS 233 HG3 -0.01 0.15 -0.14 -0.04 1.46 1.42 3kt1A1 LYS 233 HD2 -0.61 -0.01 -0.01 -0.04 1.69 1.02 3kt1A1 LYS 233 HD3 -1.74 -0.01 -0.02 -0.04 1.68 -0.13 3kt1A1 LYS 233 HE2 -0.19 -0.01 -0.01 -0.04 2.99 2.75 3kt1A1 LYS 233 HE3 -0.17 0.11 -0.15 -0.04 2.99 2.74 3kt1A1 VAL 234 H 0.04 0.25 -0.25 -0.55 8.24 7.73 3kt1A1 VAL 234 HA -0.02 0.16 0.79 -0.75 4.13 4.30 3kt1A1 VAL 234 HB -0.09 0.06 -0.17 -0.04 2.12 1.88 3kt1A1 VAL 234 HG13 -0.61 -0.01 -0.23 -0.04 0.97 0.08 3kt1A1 VAL 234 HG23 -0.01 -0.00 -0.07 -0.04 0.95 0.83 3kt1A1 ASP 235 H -0.06 0.16 0.08 -0.55 8.40 8.03 3kt1A1 ASP 235 HA -0.01 0.10 0.61 -0.75 4.63 4.58 3kt1A1 ASP 235 HB2 -0.00 0.02 0.12 -0.04 2.71 2.82 3kt1A1 ASP 235 HB3 -0.02 -0.01 0.24 -0.04 2.70 2.87 3kt1A1 LYS 236 H -0.01 0.57 0.16 -0.55 8.42 8.58 3kt1A1 LYS 236 HA 0.09 0.12 0.81 -0.75 4.32 4.58 3kt1A1 LYS 236 HB2 -0.21 0.05 -0.12 -0.04 1.87 1.54 3kt1A1 LYS 236 HB3 0.13 0.03 -0.03 -0.04 1.79 1.88 3kt1A1 LYS 236 HG2 -0.39 -0.04 -0.56 -0.04 1.46 0.43 3kt1A1 LYS 236 HG3 -1.22 -0.02 -0.15 -0.04 1.46 0.03 3kt1A1 LYS 236 HD2 -0.10 -0.01 0.02 -0.04 1.69 1.57 3kt1A1 LYS 236 HD3 -0.11 0.07 0.05 -0.04 1.68 1.65 3kt1A1 LYS 236 HE2 -0.61 -0.01 -0.03 -0.04 2.99 2.30 3kt1A1 LYS 236 HE3 -0.11 -0.02 -0.01 -0.04 2.99 2.82 3kt1A1 HIS 237 H 0.34 0.14 0.17 -0.55 8.41 8.51 3kt1A1 HIS 237 HA 0.10 0.24 0.90 -0.75 4.63 5.11 3kt1A1 HIS 237 HB2 0.06 -0.04 0.14 -0.04 3.26 3.39 3kt1A1 HIS 237 HB3 0.01 0.01 -0.06 -0.04 3.20 3.11 3kt1A1 HIS 237 HD2 0.04 -0.06 -0.16 -0.04 6.97 6.75 3kt1A1 HIS 237 HE1 0.02 0.02 -0.04 -0.04 7.75 7.71 3kt1A1 ARG 238 H 0.08 0.53 0.17 -0.55 8.46 8.69 3kt1A1 ARG 238 HA -0.14 0.09 0.97 -0.75 4.34 4.51 3kt1A1 ARG 238 HB2 -0.43 0.03 -0.08 -0.04 1.90 1.38 3kt1A1 ARG 238 HB3 -0.20 -0.04 0.15 -0.04 1.80 1.68 3kt1A1 ARG 238 HG2 -0.77 -0.07 0.03 -0.04 1.67 0.82 3kt1A1 ARG 238 HG3 -2.06 0.05 -0.06 -0.04 1.67 -0.44 3kt1A1 ARG 238 HD2 -0.19 -0.05 -0.38 -0.04 3.22 2.55 3kt1A1 ARG 238 HD3 -0.29 -0.02 -0.15 -0.04 3.22 2.72 3kt1A1 LEU 239 H -0.02 0.20 -0.03 -0.55 8.37 7.98 3kt1A1 LEU 239 HA -0.07 0.21 0.81 -0.75 4.35 4.54 3kt1A1 LEU 239 HB2 -0.03 -0.04 0.00 -0.04 1.64 1.54 3kt1A1 LEU 239 HB3 0.04 0.19 0.08 -0.04 1.64 1.91 3kt1A1 LEU 239 HG 0.04 -0.04 -0.28 -0.04 1.64 1.32 3kt1A1 LEU 239 HD13 0.03 0.03 -0.12 -0.04 0.93 0.83 3kt1A1 LEU 239 HD23 0.10 0.00 -0.04 -0.04 0.89 0.91 3kt1A1 SER 240 H -0.01 0.77 0.42 -0.55 8.46 9.09 3kt1A1 SER 240 HA -0.07 0.02 0.70 -0.75 4.49 4.39 3kt1A1 SER 240 HB2 -0.36 0.07 -0.04 -0.04 3.95 3.58 3kt1A1 SER 240 HB3 -0.08 0.04 -0.17 -0.04 3.93 3.68 3kt1A1 ILE 241 H -0.12 0.70 0.31 -0.55 8.25 8.59 3kt1A1 ILE 241 HA 0.01 0.20 1.09 -0.75 4.18 4.73 3kt1A1 ILE 241 HB 0.01 -0.04 0.13 -0.04 1.89 1.95 3kt1A1 ILE 241 HG12 0.12 0.01 -0.10 -0.04 1.49 1.49 3kt1A1 ILE 241 HG13 0.04 -0.06 -0.29 -0.04 1.21 0.86 3kt1A1 ILE 241 HG23 0.10 -0.00 -0.18 -0.04 0.93 0.81 3kt1A1 ILE 241 HD13 0.07 -0.01 -0.12 -0.04 0.88 0.78 3kt1A1 GLN 242 H -0.12 0.71 0.37 -0.55 8.47 8.90 3kt1A1 GLN 242 HA -0.55 0.23 0.93 -0.75 4.36 4.21 3kt1A1 GLN 242 HB2 -0.21 -0.02 -0.00 -0.04 2.15 1.87 3kt1A1 GLN 242 HB3 -0.23 -0.07 0.11 -0.04 2.02 1.79 3kt1A1 GLN 242 HG2 -0.93 -0.04 -0.11 -0.04 2.40 1.28 3kt1A1 GLN 242 HG3 -0.68 0.15 0.13 -0.04 2.39 1.95 3kt1A1 GLN 242 HE21 0.18 -0.00 -0.13 -0.04 6.97 6.98 3kt1A1 GLN 242 HE22 -0.07 0.05 -0.10 -0.04 7.69 7.53 3kt1A1 GLY 243 H -1.48 0.67 0.44 -0.55 8.43 7.51 3kt1A1 GLY 243 HA2 -0.67 0.17 0.86 -0.51 4.01 3.86 3kt1A1 GLY 243 HA3 -1.06 -0.03 0.36 -0.51 4.01 2.77 3kt1A1 TRP 244 H 0.08 0.59 0.38 -0.55 7.97 8.47 3kt1A1 TRP 244 HA -0.09 0.29 1.03 -0.75 4.62 5.10 3kt1A1 TRP 244 HB2 -0.16 -0.07 0.02 -0.04 3.23 2.98 3kt1A1 TRP 244 HB3 -0.33 0.03 0.04 -0.04 3.23 2.93 3kt1A1 TRP 244 HD1 -0.10 0.04 -0.09 -0.04 7.22 7.03 3kt1A1 TRP 244 HE1 0.01 0.00 -0.02 -0.04 10.20 10.15 3kt1A1 TRP 244 HE3 -0.08 0.08 -0.17 -0.04 7.59 7.38 3kt1A1 TRP 244 HZ2 0.05 0.00 -0.10 -0.04 7.44 7.36 3kt1A1 TRP 244 HZ3 -0.06 -0.05 -0.26 -0.04 7.13 6.72 3kt1A1 TRP 244 HH2 -0.03 -0.03 -0.15 -0.04 7.19 6.95 3kt1A1 TYR 245 H 0.32 0.63 0.35 -0.55 8.29 9.04 3kt1A1 TYR 245 HA 0.36 0.18 0.84 -0.75 4.56 5.19 3kt1A1 TYR 245 HB2 0.13 -0.09 0.15 -0.04 3.06 3.22 3kt1A1 TYR 245 HB3 0.13 0.03 0.02 -0.04 2.98 3.12 3kt1A1 TYR 245 HD2 0.21 0.03 -0.10 -0.04 7.15 7.25 3kt1A1 TYR 245 HE2 -0.45 0.04 -0.11 -0.04 6.85 6.28 3kt1A1 HIS 246 H 0.40 0.18 0.17 -0.55 8.41 8.61 3kt1A1 HIS 246 HA 0.06 0.26 1.00 -0.75 4.63 5.20 3kt1A1 HIS 246 HB2 0.07 -0.07 0.06 -0.04 3.26 3.28 3kt1A1 HIS 246 HB3 0.02 0.03 0.07 -0.04 3.20 3.28 3kt1A1 HIS 246 HD2 0.12 0.25 -0.16 -0.04 6.97 7.14 3kt1A1 HIS 246 HE1 -0.12 -0.04 -0.13 -0.04 7.75 7.43 3kt1A1 ILE 247 H -0.01 0.57 0.27 -0.55 8.25 8.54 3kt1A1 ILE 247 HA -0.04 0.19 0.54 -0.75 4.18 4.12 3kt1A1 ILE 247 HB -0.01 -0.13 0.11 -0.04 1.89 1.81 3kt1A1 ILE 247 HG12 -0.35 0.06 0.04 -0.04 1.49 1.20 3kt1A1 ILE 247 HG13 -0.33 0.17 0.09 -0.04 1.21 1.10 3kt1A1 ILE 247 HG23 -0.02 0.02 -0.04 -0.04 0.93 0.85 3kt1A1 ILE 247 HD13 -0.50 -0.03 -0.01 -0.04 0.88 0.30 3kt1A1 PRO 248 HA 0.09 -0.11 0.33 -0.51 4.44 4.25 3kt1A1 PRO 248 HB2 0.16 -0.08 -0.35 -0.04 2.28 1.97 3kt1A1 PRO 248 HB3 0.11 0.08 -0.25 -0.04 2.02 1.92 3kt1A1 PRO 248 HG2 0.04 0.04 -0.18 -0.04 2.03 1.90 3kt1A1 PRO 248 HG3 0.06 -0.02 -0.42 -0.04 2.03 1.61 3kt1A1 PRO 248 HD2 0.01 0.07 0.12 -0.04 3.68 3.84 3kt1A1 PRO 248 HD3 0.02 0.41 0.09 -0.04 3.65 4.13 3kt1A1 GLN 249 H 0.04 0.01 0.13 -0.55 8.47 8.10 3kt1A1 GLN 249 HA 0.05 0.15 0.68 -0.75 4.36 4.49 3kt1A1 GLN 249 HB2 -0.07 0.01 0.02 -0.04 2.15 2.07 3kt1A1 GLN 249 HB3 -0.08 -0.04 0.13 -0.04 2.02 1.98 3kt1A1 GLN 249 HG2 0.01 -0.02 0.03 -0.04 2.40 2.38 3kt1A1 GLN 249 HG3 -0.04 -0.01 0.00 -0.04 2.39 2.30 3kt1A1 GLN 249 HE21 0.04 -0.08 -0.08 -0.04 6.97 6.80 3kt1A1 GLN 249 HE22 0.06 0.51 -0.20 -0.04 7.69 8.02 3kt1A1 VAL 250 H -0.39 0.11 0.11 -0.55 8.24 7.52 3kt1A1 VAL 250 HA -1.89 0.02 0.37 -0.75 4.13 1.87 3kt1A1 VAL 250 HB -0.48 -0.00 0.12 -0.04 2.12 1.71 3kt1A1 VAL 250 HG13 -0.17 0.01 0.04 -0.04 0.97 0.81 3kt1A1 VAL 250 HG23 -0.21 0.01 -0.05 -0.04 0.95 0.67 3kt1A1 GLY 251 H -0.30 0.15 0.17 -0.55 8.43 7.90 3kt1A1 GLY 251 HA2 -0.05 0.00 0.32 -0.51 4.01 3.77 3kt1A1 GLY 251 HA3 -0.09 0.11 0.42 -0.51 4.01 3.94 3kt1A1 GLU 252 H -0.08 0.36 -0.23 -0.55 8.60 8.10 3kt1A1 GLU 252 HA 0.02 0.13 0.81 -0.75 4.29 4.49 3kt1A1 GLU 252 HB2 0.03 0.15 0.01 -0.04 2.09 2.24 3kt1A1 GLU 252 HB3 0.05 0.04 0.06 -0.04 1.99 2.10 3kt1A1 GLU 252 HG2 0.00 0.03 -0.03 -0.04 2.34 2.30 3kt1A1 GLU 252 HG3 -0.04 0.15 -0.22 -0.04 2.34 2.18 3kt1A1 GLU 253 H 0.04 0.12 0.15 -0.55 8.60 8.36 3kt1A1 GLU 253 HA 0.05 0.03 0.50 -0.75 4.29 4.11 3kt1A1 GLU 253 HB2 0.04 -0.01 0.18 -0.04 2.09 2.25 3kt1A1 GLU 253 HB3 0.03 0.06 -0.05 -0.04 1.99 1.99 3kt1A1 GLU 253 HG2 0.03 0.01 0.07 -0.04 2.34 2.41 3kt1A1 GLU 253 HG3 0.03 -0.00 0.08 -0.04 2.34 2.40 3kt1A1 GLY 254 H 0.05 0.14 0.17 -0.55 8.43 8.24 3kt1A1 GLY 254 HA2 0.02 0.02 0.29 -0.51 4.01 3.84 3kt1A1 GLY 254 HA3 0.03 0.09 0.49 -0.51 4.01 4.11 3kt1A1 TYR 255 H 0.16 0.32 -0.29 -0.55 8.29 7.93 3kt1A1 TYR 255 HA 0.01 0.08 0.25 -0.75 4.56 4.14 3kt1A1 TYR 255 HB2 0.01 0.17 -0.13 -0.04 3.06 3.07 3kt1A1 TYR 255 HB3 0.01 -0.03 0.07 -0.04 2.98 2.98 3kt1A1 TYR 255 HD2 0.01 0.17 -0.29 -0.04 7.15 6.99 3kt1A1 TYR 255 HE2 0.01 0.01 -0.08 -0.04 6.85 6.74 3kt1A1 ILE 256 H -0.35 0.22 0.13 -0.55 8.25 7.70 3kt1A1 ILE 256 HA -0.31 0.21 0.86 -0.75 4.18 4.19 3kt1A1 ILE 256 HB -0.14 -0.05 0.15 -0.04 1.89 1.81 3kt1A1 ILE 256 HG12 -0.08 -0.00 -0.05 -0.04 1.49 1.32 3kt1A1 ILE 256 HG13 -0.08 0.11 -0.42 -0.04 1.21 0.77 3kt1A1 ILE 256 HG23 -0.10 0.00 -0.11 -0.04 0.93 0.68 3kt1A1 ILE 256 HD13 -0.04 -0.00 -0.01 -0.04 0.88 0.79 3kt1A1 PRO 257 HA -0.26 -0.03 0.48 -0.51 4.44 4.12 3kt1A1 PRO 257 HB2 -0.05 0.06 0.05 -0.04 2.28 2.30 3kt1A1 PRO 257 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 3kt1A1 PRO 257 HG2 -0.03 0.06 0.07 -0.04 2.03 2.09 3kt1A1 PRO 257 HG3 -0.01 0.01 0.03 -0.04 2.03 2.02 3kt1A1 PRO 257 HD2 -0.16 0.13 0.19 -0.04 3.68 3.79 3kt1A1 PRO 257 HD3 -0.32 0.25 0.11 -0.04 3.65 3.64 3kt1A1 GLY 258 H -0.00 0.09 0.19 -0.55 8.43 8.16 3kt1A1 GLY 258 HA2 0.02 -0.02 0.37 -0.51 4.01 3.88 3kt1A1 GLY 258 HA3 -0.01 0.22 0.55 -0.51 4.01 4.27 3kt1A1 GLU 259 H -0.07 0.48 -0.37 -0.55 8.60 8.10 3kt1A1 GLU 259 HA 0.04 0.09 0.30 -0.75 4.29 3.97 3kt1A1 GLU 259 HB2 -0.05 0.04 0.07 -0.04 2.09 2.11 3kt1A1 GLU 259 HB3 -0.04 0.01 0.17 -0.04 1.99 2.08 3kt1A1 GLU 259 HG2 0.03 -0.01 -0.14 -0.04 2.34 2.18 3kt1A1 GLU 259 HG3 0.03 0.01 0.03 -0.04 2.34 2.37 3kt1A1 GLU 260 H 0.05 0.11 -0.03 -0.55 8.60 8.19 3kt1A1 GLU 260 HA 0.11 0.16 0.37 -0.75 4.29 4.18 3kt1A1 GLU 260 HB2 0.08 0.11 0.08 -0.04 2.09 2.31 3kt1A1 GLU 260 HB3 0.10 -0.10 0.06 -0.04 1.99 2.01 3kt1A1 GLU 260 HG2 0.10 -0.01 -0.24 -0.04 2.34 2.15 3kt1A1 GLU 260 HG3 0.11 0.05 0.00 -0.04 2.34 2.46 3kt1A1 GLU 261 H 0.08 0.02 -0.28 -0.55 8.60 7.88 3kt1A1 GLU 261 HA 0.09 0.06 0.43 -0.75 4.29 4.12 3kt1A1 GLU 261 HB2 0.05 0.07 0.07 -0.04 2.09 2.24 3kt1A1 GLU 261 HB3 0.05 0.04 0.01 -0.04 1.99 2.05 3kt1A1 GLU 261 HG2 0.04 0.04 0.02 -0.04 2.34 2.40 3kt1A1 GLU 261 HG3 0.06 0.03 -0.01 -0.04 2.34 2.37 3kt1A1 ALA 262 H 0.08 0.51 -0.11 -0.55 8.40 8.33 3kt1A1 ALA 262 HA 0.05 -0.01 0.45 -0.75 4.34 4.08 3kt1A1 ALA 262 HB3 0.08 0.03 0.10 -0.04 1.41 1.57 3kt1A1 TRP 263 H 0.28 0.58 -0.09 -0.55 7.97 8.19 3kt1A1 TRP 263 HA 0.01 0.04 0.40 -0.75 4.62 4.32 3kt1A1 TRP 263 HB2 0.02 -0.01 0.09 -0.04 3.23 3.28 3kt1A1 TRP 263 HB3 0.02 0.06 0.16 -0.04 3.23 3.43 3kt1A1 TRP 263 HD1 0.02 0.04 -0.17 -0.04 7.22 7.08 3kt1A1 TRP 263 HE1 0.01 0.07 -0.09 -0.04 10.20 10.14 3kt1A1 TRP 263 HE3 0.02 -0.07 0.00 -0.04 7.59 7.50 3kt1A1 TRP 263 HZ2 0.02 0.04 -0.01 -0.04 7.44 7.45 3kt1A1 TRP 263 HZ3 0.02 -0.03 0.02 -0.04 7.13 7.10 3kt1A1 TRP 263 HH2 0.03 0.10 0.07 -0.04 7.19 7.34 3kt1A1 VAL 264 H 0.23 0.47 -0.09 -0.55 8.24 8.30 3kt1A1 VAL 264 HA 0.05 0.11 0.26 -0.75 4.13 3.79 3kt1A1 VAL 264 HB 0.09 -0.02 0.13 -0.04 2.12 2.28 3kt1A1 VAL 264 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.81 3kt1A1 VAL 264 HG23 0.20 0.04 -0.07 -0.04 0.95 1.08 3kt1A1 ARG 265 H 0.02 0.53 -0.09 -0.55 8.46 8.37 3kt1A1 ARG 265 HA -0.02 0.03 0.44 -0.75 4.34 4.03 3kt1A1 ARG 265 HB2 -0.01 -0.06 0.10 -0.04 1.90 1.89 3kt1A1 ARG 265 HB3 0.01 -0.02 0.12 -0.04 1.80 1.86 3kt1A1 ARG 265 HG2 0.01 0.14 0.10 -0.04 1.67 1.88 3kt1A1 ARG 265 HG3 -0.02 0.07 -0.20 -0.04 1.67 1.48 3kt1A1 ARG 265 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.12 3kt1A1 ARG 265 HD3 0.01 -0.06 -0.02 -0.04 3.22 3.11 3kt1A1 ASN 266 H -0.08 0.42 -0.29 -0.55 8.53 8.04 3kt1A1 ASN 266 HA -0.08 0.01 0.51 -0.75 4.76 4.44 3kt1A1 ASN 266 HB2 -0.15 0.18 0.14 -0.04 2.88 3.00 3kt1A1 ASN 266 HB3 -0.14 -0.06 0.16 -0.04 2.79 2.71 3kt1A1 ASN 266 HD21 0.00 -0.12 0.01 -0.04 7.03 6.87 3kt1A1 ASN 266 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.64 3kt1A1 ASN 267 H -0.17 0.29 -0.76 -0.55 8.53 7.34 3kt1A1 ASN 267 HA -0.20 0.15 0.82 -0.75 4.76 4.77 3kt1A1 ASN 267 HB2 -0.26 0.09 0.05 -0.04 2.88 2.73 3kt1A1 ASN 267 HB3 -0.19 -0.08 0.17 -0.04 2.79 2.65 3kt1A1 ASN 267 HD21 -1.91 -0.04 -0.07 -0.04 7.03 4.96 3kt1A1 ASN 267 HD22 -0.82 -0.01 -0.14 -0.04 7.74 6.74 3kt1A1 THR 268 H -0.08 0.30 -0.22 -0.55 8.28 7.73 3kt1A1 THR 268 HA -0.04 0.20 0.59 -0.75 4.39 4.38 3kt1A1 THR 268 HB -0.03 0.00 0.10 -0.04 4.32 4.35 3kt1A1 THR 268 HG23 -0.02 -0.01 0.07 -0.04 1.22 1.21 3kt1A1 ASN 277 HA -0.01 0.00 0.18 -0.75 4.76 4.18 3kt1A1 ASN 277 HB2 -0.00 -0.01 0.31 -0.04 2.88 3.13 3kt1A1 ASN 277 HB3 -0.01 0.06 0.55 -0.04 2.79 3.35 3kt1A1 ASN 277 HD21 0.02 0.10 -0.01 -0.04 7.03 7.09 3kt1A1 ASN 277 HD22 0.01 0.03 0.16 -0.04 7.74 7.90 3kt1A1 VAL 278 H 0.01 0.14 0.14 -0.55 8.24 7.98 3kt1A1 VAL 278 HA -0.03 0.10 0.32 -0.75 4.13 3.77 3kt1A1 VAL 278 HB 0.10 0.06 -0.06 -0.04 2.12 2.18 3kt1A1 VAL 278 HG13 0.02 0.00 0.04 -0.04 0.97 0.99 3kt1A1 VAL 278 HG23 0.02 0.00 0.09 -0.04 0.95 1.03 3kt1A1 LEU 279 H 0.04 0.09 -0.27 -0.55 8.37 7.69 3kt1A1 LEU 279 HA 0.34 0.10 0.30 -0.75 4.35 4.34 3kt1A1 LEU 279 HB2 0.05 -0.03 0.01 -0.04 1.64 1.63 3kt1A1 LEU 279 HB3 0.07 0.07 -0.09 -0.04 1.64 1.66 3kt1A1 LEU 279 HG 0.06 0.10 -0.04 -0.04 1.64 1.72 3kt1A1 LEU 279 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.86 3kt1A1 LEU 279 HD23 0.03 0.00 -0.04 -0.04 0.89 0.84 3kt1A1 GLU 280 H -0.03 0.28 -0.23 -0.55 8.60 8.07 3kt1A1 GLU 280 HA -0.08 0.08 0.39 -0.75 4.29 3.93 3kt1A1 GLU 280 HB2 -0.11 -0.01 0.10 -0.04 2.09 2.03 3kt1A1 GLU 280 HB3 -0.07 0.00 0.07 -0.04 1.99 1.95 3kt1A1 GLU 280 HG2 -0.08 0.23 0.04 -0.04 2.34 2.49 3kt1A1 GLU 280 HG3 -0.11 -0.04 -0.14 -0.04 2.34 2.00 3kt1A1 ASP 281 H -0.20 0.28 -0.47 -0.55 8.40 7.46 3kt1A1 ASP 281 HA -0.34 0.05 0.53 -0.75 4.63 4.12 3kt1A1 ASP 281 HB2 -0.74 0.19 0.08 -0.04 2.71 2.20 3kt1A1 ASP 281 HB3 -0.68 -0.05 -0.02 -0.04 2.70 1.91 3kt1A1 PHE 282 H -0.10 0.56 -0.24 -0.55 8.34 8.01 3kt1A1 PHE 282 HA -0.07 0.09 0.57 -0.75 4.62 4.46 3kt1A1 PHE 282 HB2 -0.07 0.12 0.04 -0.04 3.15 3.20 3kt1A1 PHE 282 HB3 -0.07 -0.07 0.08 -0.04 3.06 2.95 3kt1A1 PHE 282 HD2 -0.06 0.04 -0.01 -0.04 7.28 7.21 3kt1A1 PHE 282 HE2 -0.04 -0.05 -0.11 -0.04 7.38 7.14 3kt1A1 PHE 282 HZ -0.03 -0.05 -0.07 -0.04 7.32 7.13 3kt1A1 GLU 283 H -0.21 0.20 -0.41 -0.55 8.60 7.63 3kt1A1 GLU 283 HA -0.06 0.32 0.93 -0.75 4.29 4.72 3kt1A1 GLU 283 HB2 -0.19 0.10 0.13 -0.04 2.09 2.08 3kt1A1 GLU 283 HB3 -0.20 -0.00 -0.18 -0.04 1.99 1.57 3kt1A1 GLU 283 HG2 -0.09 0.16 0.16 -0.04 2.34 2.53 3kt1A1 GLU 283 HG3 -0.09 -0.08 -0.02 -0.04 2.34 2.11 3kt1A1 PHE 284 H 0.03 0.67 0.30 -0.55 8.34 8.78 3kt1A1 PHE 284 HA -0.08 -0.03 0.54 -0.75 4.62 4.29 3kt1A1 PHE 284 HB2 0.04 0.00 0.04 -0.04 3.15 3.20 3kt1A1 PHE 284 HB3 0.19 -0.06 -0.09 -0.04 3.06 3.06 3kt1A1 PHE 284 HD2 -0.08 -0.01 -0.24 -0.04 7.28 6.90 3kt1A1 PHE 284 HE2 -0.24 -0.03 -0.11 -0.04 7.38 6.96 3kt1A1 PHE 284 HZ -0.28 -0.01 -0.06 -0.04 7.32 6.93 3kt1A1 PRO 285 HA 0.12 0.03 0.32 -0.51 4.44 4.41 3kt1A1 PRO 285 HB2 -0.17 0.14 -0.06 -0.04 2.28 2.15 3kt1A1 PRO 285 HB3 -0.48 -0.04 0.00 -0.04 2.02 1.46 3kt1A1 PRO 285 HG2 -0.24 0.06 -0.13 -0.04 2.03 1.68 3kt1A1 PRO 285 HG3 -0.69 -0.02 -0.06 -0.04 2.03 1.22 3kt1A1 PRO 285 HD2 -0.29 0.11 0.07 -0.04 3.68 3.52 3kt1A1 PRO 285 HD3 -0.94 0.04 0.22 -0.04 3.65 2.93 3kt1A1 LYS 286 H -0.08 0.06 0.11 -0.55 8.42 7.96 3kt1A1 LYS 286 HA -0.20 0.17 0.48 -0.75 4.32 4.02 3kt1A1 LYS 286 HB2 -0.09 -0.07 0.04 -0.04 1.87 1.71 3kt1A1 LYS 286 HB3 -0.13 0.01 -0.05 -0.04 1.79 1.57 3kt1A1 LYS 286 HG2 -0.20 -0.07 0.09 -0.04 1.46 1.24 3kt1A1 LYS 286 HG3 -0.15 -0.02 0.02 -0.04 1.46 1.26 3kt1A1 LYS 286 HD2 -0.27 -0.06 0.01 -0.04 1.69 1.33 3kt1A1 LYS 286 HD3 -0.41 0.12 -0.02 -0.04 1.68 1.33 3kt1A1 LYS 286 HE2 -1.17 -0.08 0.01 -0.04 2.99 1.71 3kt1A1 LYS 286 HE3 -0.38 -0.11 0.02 -0.04 2.99 2.47 3kt1A1 ASP 287 H -0.12 0.19 0.05 -0.55 8.40 7.97 3kt1A1 ASP 287 HA -0.09 0.10 0.53 -0.75 4.63 4.42 3kt1A1 ASP 287 HB2 -0.10 0.07 0.09 -0.04 2.71 2.73 3kt1A1 ASP 287 HB3 -0.09 -0.03 0.20 -0.04 2.70 2.74 3kt1A1 GLU 288 H -0.07 0.51 -0.16 -0.55 8.60 8.34 3kt1A1 GLU 288 HA -0.04 0.12 0.79 -0.75 4.29 4.41 3kt1A1 GLU 288 HB2 -0.05 0.00 -0.15 -0.04 2.09 1.84 3kt1A1 GLU 288 HB3 -0.03 0.01 -0.20 -0.04 1.99 1.72 3kt1A1 GLU 288 HG2 -0.03 -0.01 -0.06 -0.04 2.34 2.19 3kt1A1 GLU 288 HG3 -0.06 0.05 -0.27 -0.04 2.34 2.02 3kt1A1 ARG 289 H -0.01 0.16 0.10 -0.55 8.46 8.15 3kt1A1 ARG 289 HA -0.02 0.30 0.93 -0.75 4.34 4.79 3kt1A1 ARG 289 HB2 0.02 -0.07 -0.07 -0.04 1.90 1.73 3kt1A1 ARG 289 HB3 0.02 -0.04 -0.19 -0.04 1.80 1.55 3kt1A1 ARG 289 HG2 -0.08 0.08 -0.39 -0.04 1.67 1.23 3kt1A1 ARG 289 HG3 -0.05 -0.04 -0.52 -0.04 1.67 1.03 3kt1A1 ARG 289 HD2 0.01 -0.09 -0.44 -0.04 3.22 2.66 3kt1A1 ARG 289 HD3 -0.06 0.00 -0.49 -0.04 3.22 2.63 3kt1A1 ASN 290 H 0.02 0.58 0.35 -0.55 8.53 8.93 3kt1A1 ASN 290 HA 0.02 0.11 0.96 -0.75 4.76 5.10 3kt1A1 ASN 290 HB2 0.03 0.03 0.20 -0.04 2.88 3.10 3kt1A1 ASN 290 HB3 0.02 0.04 0.10 -0.04 2.79 2.92 3kt1A1 ASN 290 HD21 0.00 0.02 0.03 -0.04 7.03 7.04 3kt1A1 ASN 290 HD22 0.02 0.03 0.12 -0.04 7.74 7.86 3kt1A1 ILE 291 H 0.02 0.09 0.20 -0.55 8.25 8.01 3kt1A1 ILE 291 HA 0.06 0.19 0.74 -0.75 4.18 4.42 3kt1A1 ILE 291 HB 0.03 0.10 0.16 -0.04 1.89 2.14 3kt1A1 ILE 291 HG12 0.00 -0.06 0.14 -0.04 1.49 1.53 3kt1A1 ILE 291 HG13 -0.03 0.01 -0.11 -0.04 1.21 1.05 3kt1A1 ILE 291 HG23 0.04 -0.00 0.06 -0.04 0.93 0.99 3kt1A1 ILE 291 HD13 0.00 -0.01 0.01 -0.04 0.88 0.85 3kt1A1 LEU 292 H 0.07 0.44 0.14 -0.55 8.37 8.47 3kt1A1 LEU 292 HA 0.04 0.10 0.60 -0.75 4.35 4.33 3kt1A1 LEU 292 HB2 0.12 0.05 -0.04 -0.04 1.64 1.73 3kt1A1 LEU 292 HB3 0.12 -0.12 0.06 -0.04 1.64 1.66 3kt1A1 LEU 292 HG 0.16 -0.01 -0.46 -0.04 1.64 1.29 3kt1A1 LEU 292 HD13 0.30 0.05 -0.29 -0.04 0.93 0.95 3kt1A1 LEU 292 HD23 0.18 0.02 -0.19 -0.04 0.89 0.86 3kt1A1 SER 293 H -0.02 0.08 0.15 -0.55 8.46 8.12 3kt1A1 SER 293 HA -0.36 0.16 0.51 -0.75 4.49 4.05 3kt1A1 SER 293 HB2 -0.10 -0.10 0.15 -0.04 3.95 3.87 3kt1A1 SER 293 HB3 -0.09 0.13 0.15 -0.04 3.93 4.08 3kt1A1 PHE 294 H -0.79 0.18 0.18 -0.55 8.34 7.35 3kt1A1 PHE 294 HA -0.01 0.15 0.48 -0.75 4.62 4.49 3kt1A1 PHE 294 HB2 0.01 -0.02 0.03 -0.04 3.15 3.13 3kt1A1 PHE 294 HB3 -0.01 0.05 0.06 -0.04 3.06 3.12 3kt1A1 PHE 294 HD2 0.01 0.00 0.05 -0.04 7.28 7.31 3kt1A1 PHE 294 HE2 0.01 0.03 0.03 -0.04 7.38 7.41 3kt1A1 PHE 294 HZ 0.01 0.03 0.02 -0.04 7.32 7.35 3kt1A1 HIS 295 H 0.19 0.08 -0.09 -0.55 8.41 8.04 3kt1A1 HIS 295 HA 0.01 0.09 0.37 -0.75 4.63 4.36 3kt1A1 HIS 295 HB2 0.03 0.03 0.09 -0.04 3.26 3.38 3kt1A1 HIS 295 HB3 -0.00 -0.05 0.06 -0.04 3.20 3.16 3kt1A1 HIS 295 HD2 0.02 0.01 0.01 -0.04 6.97 6.97 3kt1A1 HIS 295 HE1 -0.05 -0.02 -0.05 -0.04 7.75 7.59 3kt1A1 GLU 296 H -0.01 0.06 -0.37 -0.55 8.60 7.74 3kt1A1 GLU 296 HA -0.44 0.02 0.34 -0.75 4.29 3.46 3kt1A1 GLU 296 HB2 -0.03 0.11 0.08 -0.04 2.09 2.21 3kt1A1 GLU 296 HB3 -0.08 0.12 -0.06 -0.04 1.99 1.94 3kt1A1 GLU 296 HG2 0.04 -0.00 0.03 -0.04 2.34 2.37 3kt1A1 GLU 296 HG3 0.07 -0.12 0.03 -0.04 2.34 2.27 3kt1A1 VAL 297 H -0.12 0.36 -0.13 -0.55 8.24 7.80 3kt1A1 VAL 297 HA -0.09 0.14 0.25 -0.75 4.13 3.67 3kt1A1 VAL 297 HB 0.08 -0.00 0.03 -0.04 2.12 2.19 3kt1A1 VAL 297 HG13 0.11 0.09 0.01 -0.04 0.97 1.14 3kt1A1 VAL 297 HG23 0.07 -0.00 0.05 -0.04 0.95 1.02 3kt1A1 LYS 298 H -0.13 0.54 -0.12 -0.55 8.42 8.15 3kt1A1 LYS 298 HA -0.08 0.02 0.41 -0.75 4.32 3.92 3kt1A1 LYS 298 HB2 -0.10 -0.03 0.07 -0.04 1.87 1.77 3kt1A1 LYS 298 HB3 -0.05 0.01 0.09 -0.04 1.79 1.79 3kt1A1 LYS 298 HG2 -0.15 0.16 0.11 -0.04 1.46 1.54 3kt1A1 LYS 298 HG3 -0.26 0.01 -0.14 -0.04 1.46 1.02 3kt1A1 LYS 298 HD2 -0.08 -0.01 -0.03 -0.04 1.69 1.53 3kt1A1 LYS 298 HD3 -0.02 -0.04 -0.09 -0.04 1.68 1.49 3kt1A1 LYS 298 HE2 0.01 -0.07 -0.02 -0.04 2.99 2.87 3kt1A1 LYS 298 HE3 -0.14 0.02 -0.03 -0.04 2.99 2.79 3kt1A1 HIS 299 H -0.34 0.41 -0.24 -0.55 8.41 7.69 3kt1A1 HIS 299 HA -0.20 -0.01 0.53 -0.75 4.63 4.20 3kt1A1 HIS 299 HB2 -0.63 0.20 0.20 -0.04 3.26 2.98 3kt1A1 HIS 299 HB3 -0.37 0.01 -0.06 -0.04 3.20 2.74 3kt1A1 HIS 299 HD2 -1.11 0.07 -0.03 -0.04 6.97 5.85 3kt1A1 HIS 299 HE1 -0.05 -0.05 0.00 -0.04 7.75 7.61 3kt1A1 PHE 300 H -0.47 0.36 -0.20 -0.55 8.34 7.48 3kt1A1 PHE 300 HA -0.05 0.08 0.55 -0.75 4.62 4.45 3kt1A1 PHE 300 HB2 -0.04 0.05 0.09 -0.04 3.15 3.21 3kt1A1 PHE 300 HB3 -0.08 0.04 0.03 -0.04 3.06 3.02 3kt1A1 PHE 300 HD2 -0.06 0.01 -0.09 -0.04 7.28 7.10 3kt1A1 PHE 300 HE2 -0.07 -0.01 -0.15 -0.04 7.38 7.11 3kt1A1 PHE 300 HZ -0.05 -0.09 -0.07 -0.04 7.32 7.07 3kt1A1 GLU 301 H 0.04 0.61 0.05 -0.55 8.60 8.75 3kt1A1 GLU 301 HA 0.04 0.07 0.32 -0.75 4.29 3.97 3kt1A1 GLU 301 HB2 -0.02 -0.00 0.16 -0.04 2.09 2.19 3kt1A1 GLU 301 HB3 -0.01 -0.03 -0.08 -0.04 1.99 1.83 3kt1A1 GLU 301 HG2 0.02 -0.03 -0.03 -0.04 2.34 2.27 3kt1A1 GLU 301 HG3 0.05 0.07 -0.01 -0.04 2.34 2.41 3kt1A1 LYS 302 H -0.04 0.64 -0.13 -0.55 8.42 8.34 3kt1A1 LYS 302 HA -0.03 -0.04 0.35 -0.75 4.32 3.85 3kt1A1 LYS 302 HB2 -0.10 0.04 0.14 -0.04 1.87 1.91 3kt1A1 LYS 302 HB3 -0.08 0.06 0.12 -0.04 1.79 1.85 3kt1A1 LYS 302 HG2 -0.04 0.03 -0.10 -0.04 1.46 1.31 3kt1A1 LYS 302 HG3 -0.06 -0.06 0.04 -0.04 1.46 1.34 3kt1A1 LYS 302 HD2 -0.13 -0.05 -0.01 -0.04 1.69 1.46 3kt1A1 LYS 302 HD3 -0.10 0.03 -0.01 -0.04 1.68 1.55 3kt1A1 LYS 302 HE2 -0.03 0.03 -0.04 -0.04 2.99 2.91 3kt1A1 LYS 302 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.87 3kt1A1 MET 303 H 0.02 0.32 -0.35 -0.55 8.47 7.91 3kt1A1 MET 303 HA 0.01 -0.06 0.46 -0.75 4.52 4.18 3kt1A1 MET 303 HB2 0.05 0.02 0.21 -0.04 2.15 2.38 3kt1A1 MET 303 HB3 0.04 0.16 0.12 -0.04 2.03 2.32 3kt1A1 MET 303 HG2 -0.00 0.28 0.04 -0.04 2.63 2.92 3kt1A1 MET 303 HG3 0.01 -0.05 0.17 -0.04 2.56 2.66 3kt1A1 MET 303 HE3 -0.03 0.02 -0.06 -0.04 2.10 1.99 3kt1A1 LEU 304 H 0.02 0.31 -0.40 -0.55 8.37 7.75 3kt1A1 LEU 304 HA -0.00 0.20 -0.02 -0.75 4.35 3.77 3kt1A1 LEU 304 HB2 0.01 -0.04 -0.03 -0.04 1.64 1.54 3kt1A1 LEU 304 HB3 -0.01 0.07 0.05 -0.04 1.64 1.72 3kt1A1 LEU 304 HG -0.01 -0.08 -0.28 -0.04 1.64 1.23 3kt1A1 LEU 304 HD13 -0.05 -0.00 -0.30 -0.04 0.93 0.54 3kt1A1 LEU 304 HD23 -0.04 0.04 -0.17 -0.04 0.89 0.68 3kt1A1 LYS 305 H -0.00 0.26 -0.33 -0.55 8.42 7.80 3kt1A1 LYS 305 HA -0.00 0.19 0.73 -0.75 4.32 4.48 3kt1A1 LYS 305 HB2 -0.01 -0.10 0.06 -0.04 1.87 1.79 3kt1A1 LYS 305 HB3 -0.01 0.12 -0.00 -0.04 1.79 1.86 3kt1A1 LYS 305 HG2 -0.01 0.36 0.16 -0.04 1.46 1.92 3kt1A1 LYS 305 HG3 -0.01 -0.08 0.06 -0.04 1.46 1.39 3kt1A1 LYS 305 HD2 -0.01 -0.07 0.01 -0.04 1.69 1.57 3kt1A1 LYS 305 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.57 3kt1A1 LYS 305 HE2 -0.03 -0.09 0.02 -0.04 2.99 2.85 3kt1A1 LYS 305 HE3 -0.02 0.12 0.08 -0.04 2.99 3.13 3kt1A1 VAL 328 HA 0.01 -0.05 0.23 -0.75 4.13 3.57 3kt1A1 VAL 328 HB 0.00 0.13 0.31 -0.04 2.12 2.52 3kt1A1 VAL 328 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.74 3kt1A1 VAL 328 HG23 0.01 -0.03 0.03 -0.04 0.95 0.92 3kt1A1 LYS 329 H 0.01 0.32 0.12 -0.55 8.42 8.31 3kt1A1 LYS 329 HA 0.07 0.08 0.91 -0.75 4.32 4.63 3kt1A1 LYS 329 HB2 0.04 0.07 -0.20 -0.04 1.87 1.73 3kt1A1 LYS 329 HB3 0.03 0.02 0.03 -0.04 1.79 1.83 3kt1A1 LYS 329 HG2 0.04 -0.04 -0.09 -0.04 1.46 1.33 3kt1A1 LYS 329 HG3 0.04 -0.10 -0.30 -0.04 1.46 1.06 3kt1A1 LYS 329 HD2 0.07 -0.13 -0.16 -0.04 1.69 1.43 3kt1A1 LYS 329 HD3 0.11 0.09 -0.08 -0.04 1.68 1.76 3kt1A1 LYS 329 HE2 0.08 -0.04 0.03 -0.04 2.99 3.02 3kt1A1 LYS 329 HE3 0.07 0.16 0.05 -0.04 2.99 3.22 3kt1A1 LEU 330 H 0.10 0.25 0.14 -0.55 8.37 8.31 3kt1A1 LEU 330 HA -0.06 0.12 0.86 -0.75 4.35 4.51 3kt1A1 LEU 330 HB2 -0.31 0.05 0.07 -0.04 1.64 1.41 3kt1A1 LEU 330 HB3 -0.72 -0.04 -0.07 -0.04 1.64 0.77 3kt1A1 LEU 330 HG -0.26 -0.09 -0.03 -0.04 1.64 1.22 3kt1A1 LEU 330 HD13 -0.09 0.07 -0.25 -0.04 0.93 0.62 3kt1A1 LEU 330 HD23 -0.45 0.00 -0.11 -0.04 0.89 0.30 3kt1A1 SER 331 H -0.02 0.12 0.12 -0.55 8.46 8.14 3kt1A1 SER 331 HA 0.10 0.20 0.50 -0.75 4.49 4.54 3kt1A1 SER 331 HB2 0.05 -0.03 0.17 -0.04 3.95 4.10 3kt1A1 SER 331 HB3 0.04 0.15 0.11 -0.04 3.93 4.19 3kt1A1 GLU 332 H 0.11 0.20 0.19 -0.55 8.60 8.55 3kt1A1 GLU 332 HA 0.27 0.16 0.47 -0.75 4.29 4.45 3kt1A1 GLU 332 HB2 0.07 -0.01 0.16 -0.04 2.09 2.27 3kt1A1 GLU 332 HB3 0.08 0.04 0.01 -0.04 1.99 2.07 3kt1A1 GLU 332 HG2 0.06 0.04 0.06 -0.04 2.34 2.46 3kt1A1 GLU 332 HG3 0.09 0.03 0.07 -0.04 2.34 2.48 3kt1A1 ALA 333 H 0.07 0.10 -0.08 -0.55 8.40 7.94 3kt1A1 ALA 333 HA 0.07 0.13 0.52 -0.75 4.34 4.31 3kt1A1 ALA 333 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 3kt1A1 GLU 334 H 0.04 0.09 -0.41 -0.55 8.60 7.77 3kt1A1 GLU 334 HA 0.02 0.05 0.44 -0.75 4.29 4.05 3kt1A1 GLU 334 HB2 -0.12 0.11 0.12 -0.04 2.09 2.16 3kt1A1 GLU 334 HB3 -0.16 0.08 -0.00 -0.04 1.99 1.87 3kt1A1 GLU 334 HG2 -0.10 0.00 0.02 -0.04 2.34 2.22 3kt1A1 GLU 334 HG3 -0.04 -0.10 -0.01 -0.04 2.34 2.16 3kt1A1 PHE 335 H 0.10 0.49 -0.05 -0.55 8.34 8.33 3kt1A1 PHE 335 HA 0.03 0.07 0.48 -0.75 4.62 4.45 3kt1A1 PHE 335 HB2 0.02 0.02 0.10 -0.04 3.15 3.25 3kt1A1 PHE 335 HB3 0.01 -0.00 -0.03 -0.04 3.06 3.00 3kt1A1 PHE 335 HD2 0.02 -0.03 -0.09 -0.04 7.28 7.13 3kt1A1 PHE 335 HE2 0.07 0.10 0.02 -0.04 7.38 7.53 3kt1A1 PHE 335 HZ 0.06 0.03 -0.02 -0.04 7.32 7.34 3kt1A1 THR 336 H 0.16 0.35 -0.44 -0.55 8.28 7.80 3kt1A1 THR 336 HA 0.08 0.05 0.46 -0.75 4.39 4.22 3kt1A1 THR 336 HB 0.10 0.12 0.15 -0.04 4.32 4.64 3kt1A1 THR 336 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.15 3kt1A1 TYR 337 H 0.20 0.41 -0.12 -0.55 8.29 8.24 3kt1A1 TYR 337 HA 0.07 0.05 0.50 -0.75 4.56 4.42 3kt1A1 TYR 337 HB2 0.03 -0.00 0.12 -0.04 3.06 3.17 3kt1A1 TYR 337 HB3 0.02 0.09 0.16 -0.04 2.98 3.21 3kt1A1 TYR 337 HD2 0.06 0.03 -0.11 -0.04 7.15 7.09 3kt1A1 TYR 337 HE2 -0.07 0.02 -0.00 -0.04 6.85 6.75 3kt1A1 LEU 338 H 0.16 0.52 -0.17 -0.55 8.37 8.33 3kt1A1 LEU 338 HA 0.33 0.02 0.41 -0.75 4.35 4.35 3kt1A1 LEU 338 HB2 0.04 0.10 0.11 -0.04 1.64 1.84 3kt1A1 LEU 338 HB3 -0.07 -0.02 -0.00 -0.04 1.64 1.51 3kt1A1 LEU 338 HG 0.07 0.08 -0.03 -0.04 1.64 1.72 3kt1A1 LEU 338 HD13 -0.26 -0.00 -0.10 -0.04 0.93 0.52 3kt1A1 LEU 338 HD23 0.03 0.01 -0.15 -0.04 0.89 0.73 3kt1A1 SER 339 H 0.02 0.42 -0.37 -0.55 8.46 7.99 3kt1A1 SER 339 HA -0.09 0.15 0.36 -0.75 4.49 4.15 3kt1A1 SER 339 HB2 -0.05 -0.08 0.09 -0.04 3.95 3.86 3kt1A1 SER 339 HB3 0.01 0.03 0.07 -0.04 3.93 4.00 3kt1A1 GLN 340 H -0.15 0.33 -0.57 -0.55 8.47 7.53 3kt1A1 GLN 340 HA -0.21 0.01 0.52 -0.75 4.36 3.92 3kt1A1 GLN 340 HB2 -0.29 0.22 0.11 -0.04 2.15 2.16 3kt1A1 GLN 340 HB3 -0.28 -0.08 -0.02 -0.04 2.02 1.60 3kt1A1 GLN 340 HG2 -0.13 -0.06 0.06 -0.04 2.40 2.22 3kt1A1 GLN 340 HG3 -0.15 0.13 0.12 -0.04 2.39 2.45 3kt1A1 GLN 340 HE21 0.03 -0.04 0.00 -0.04 6.97 6.91 3kt1A1 GLN 340 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.62 3kt1A1 TYR 341 H -0.35 0.32 -0.24 -0.55 8.29 7.47 3kt1A1 TYR 341 HA -0.41 0.09 0.92 -0.75 4.56 4.41 3kt1A1 TYR 341 HB2 -2.01 0.06 0.05 -0.04 3.06 1.12 3kt1A1 TYR 341 HB3 -1.02 -0.01 -0.09 -0.04 2.98 1.82 3kt1A1 TYR 341 HD2 -0.54 -0.02 -0.09 -0.04 7.15 6.46 3kt1A1 TYR 341 HE2 -0.14 -0.01 -0.07 -0.04 6.85 6.58 3kt1A1 ILE 342 H -0.30 0.59 0.25 -0.55 8.25 8.24 3kt1A1 ILE 342 HA -0.46 0.11 0.57 -0.75 4.18 3.64 3kt1A1 ILE 342 HB -0.24 0.02 -0.03 -0.04 1.89 1.60 3kt1A1 ILE 342 HG12 -0.72 0.00 -0.12 -0.04 1.49 0.62 3kt1A1 ILE 342 HG13 -0.23 -0.08 0.00 -0.04 1.21 0.86 3kt1A1 ILE 342 HG23 -0.37 0.09 -0.06 -0.04 0.93 0.54 3kt1A1 ILE 342 HD13 -0.06 0.00 -0.06 -0.04 0.88 0.72 3kt1A1 SER 343 H -0.19 0.82 0.28 -0.55 8.46 8.83 3kt1A1 SER 343 HA -0.10 -0.01 0.50 -0.75 4.49 4.13 3kt1A1 SER 343 HB2 0.01 0.26 -0.28 -0.04 3.95 3.90 3kt1A1 SER 343 HB3 -0.04 -0.06 0.11 -0.04 3.93 3.90 3kt1A1 PRO 344 HA -0.06 0.11 0.40 -0.51 4.44 4.39 3kt1A1 PRO 344 HB2 -0.06 0.02 -0.01 -0.04 2.28 2.18 3kt1A1 PRO 344 HB3 -0.06 0.06 0.11 -0.04 2.02 2.09 3kt1A1 PRO 344 HG2 -0.07 0.01 0.12 -0.04 2.03 2.05 3kt1A1 PRO 344 HG3 -0.06 0.06 0.11 -0.04 2.03 2.10 3kt1A1 PRO 344 HD2 -0.08 0.04 0.28 -0.04 3.68 3.88 3kt1A1 PRO 344 HD3 -0.08 0.26 0.23 -0.04 3.65 4.01 3kt1A1 GLU 345 H -0.18 0.15 -0.23 -0.55 8.60 7.80 3kt1A1 GLU 345 HA -0.12 0.00 0.45 -0.75 4.29 3.87 3kt1A1 GLU 345 HB2 -0.19 -0.03 0.09 -0.04 2.09 1.92 3kt1A1 GLU 345 HB3 -0.63 0.11 0.02 -0.04 1.99 1.44 3kt1A1 GLU 345 HG2 -0.24 0.04 -0.19 -0.04 2.34 1.91 3kt1A1 GLU 345 HG3 -0.10 -0.06 0.05 -0.04 2.34 2.20 3kt1A1 HIS 346 H -0.22 0.45 -0.38 -0.55 8.41 7.71 3kt1A1 HIS 346 HA 0.12 0.13 0.56 -0.75 4.63 4.70 3kt1A1 HIS 346 HB2 0.06 0.06 0.01 -0.04 3.26 3.36 3kt1A1 HIS 346 HB3 0.26 0.01 0.07 -0.04 3.20 3.50 3kt1A1 HIS 346 HD2 -0.06 0.10 0.18 -0.04 6.97 7.14 3kt1A1 HIS 346 HE1 0.12 -0.04 -0.02 -0.04 7.75 7.76 3kt1A1 LEU 347 H 0.03 0.28 -0.35 -0.55 8.37 7.79 3kt1A1 LEU 347 HA 0.29 0.22 0.83 -0.75 4.35 4.94 3kt1A1 LEU 347 HB2 0.02 -0.01 0.00 -0.04 1.64 1.62 3kt1A1 LEU 347 HB3 0.21 -0.06 0.06 -0.04 1.64 1.81 3kt1A1 LEU 347 HG -0.03 0.10 -0.34 -0.04 1.64 1.34 3kt1A1 LEU 347 HD13 0.00 -0.00 -0.27 -0.04 0.93 0.62 3kt1A1 LEU 347 HD23 -0.14 0.03 -0.14 -0.04 0.89 0.59 3kt1A1 SER 348 H 0.02 0.19 -0.07 -0.55 8.46 8.05 3kt1A1 SER 348 HA -0.10 0.11 0.58 -0.75 4.49 4.33 3kt1A1 SER 348 HB2 -0.04 -0.06 0.15 -0.04 3.95 3.96 3kt1A1 SER 348 HB3 -0.04 0.17 0.14 -0.04 3.93 4.15 3kt1A1 SER 349 H -0.06 0.14 0.18 -0.55 8.46 8.18 3kt1A1 SER 349 HA 0.02 0.20 0.32 -0.75 4.49 4.28 3kt1A1 SER 349 HB2 -0.00 0.07 0.02 -0.04 3.95 4.00 3kt1A1 SER 349 HB3 -0.03 0.08 0.12 -0.04 3.93 4.06 3kt1A1 LYS 350 H 0.00 0.03 -0.06 -0.55 8.42 7.84 3kt1A1 LYS 350 HA 0.02 0.19 0.67 -0.75 4.32 4.44 3kt1A1 LYS 350 HB2 0.01 -0.04 0.07 -0.04 1.87 1.86 3kt1A1 LYS 350 HB3 0.02 0.06 0.01 -0.04 1.79 1.84 3kt1A1 LYS 350 HG2 0.00 -0.07 -0.01 -0.04 1.46 1.34 3kt1A1 LYS 350 HG3 0.00 0.03 0.02 -0.04 1.46 1.46 3kt1A1 LYS 350 HD2 0.01 0.03 0.01 -0.04 1.69 1.69 3kt1A1 LYS 350 HD3 0.01 0.03 0.05 -0.04 1.68 1.73 3kt1A1 LYS 350 HE2 0.01 0.02 -0.08 -0.04 2.99 2.90 3kt1A1 LYS 350 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 3kt1A1 GLY 351 H 0.03 -0.04 -0.19 -0.55 8.43 7.68 3kt1A1 GLY 351 HA2 0.07 0.04 0.53 -0.51 4.01 4.14 3kt1A1 GLY 351 HA3 0.06 0.30 0.35 -0.51 4.01 4.21 3kt1A1 ILE 352 H 0.09 0.62 -0.24 -0.55 8.25 8.17 3kt1A1 ILE 352 HA 0.11 0.07 0.37 -0.75 4.18 3.98 3kt1A1 ILE 352 HB 0.10 0.02 0.03 -0.04 1.89 2.01 3kt1A1 ILE 352 HG12 0.24 -0.00 -0.02 -0.04 1.49 1.66 3kt1A1 ILE 352 HG13 0.24 0.02 -0.19 -0.04 1.21 1.25 3kt1A1 ILE 352 HG23 0.05 0.00 -0.20 -0.04 0.93 0.74 3kt1A1 ILE 352 HD13 0.36 -0.02 -0.20 -0.04 0.88 0.98 3kt1A1 GLU 353 H 0.05 0.22 -0.38 -0.55 8.60 7.95 3kt1A1 GLU 353 HA 0.03 0.08 0.36 -0.75 4.29 4.01 3kt1A1 GLU 353 HB2 0.03 0.25 0.26 -0.04 2.09 2.58 3kt1A1 GLU 353 HB3 0.03 0.01 0.14 -0.04 1.99 2.13 3kt1A1 GLU 353 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.29 3kt1A1 GLU 353 HG3 0.02 0.03 0.07 -0.04 2.34 2.42 3kt1A1 LYS 354 H 0.05 0.51 -0.21 -0.55 8.42 8.21 3kt1A1 LYS 354 HA 0.04 0.01 0.54 -0.75 4.32 4.15 3kt1A1 LYS 354 HB2 0.05 -0.01 0.14 -0.04 1.87 2.00 3kt1A1 LYS 354 HB3 0.07 0.14 0.19 -0.04 1.79 2.16 3kt1A1 LYS 354 HG2 0.07 0.02 -0.13 -0.04 1.46 1.37 3kt1A1 LYS 354 HG3 0.05 -0.04 0.05 -0.04 1.46 1.48 3kt1A1 LYS 354 HD2 0.04 -0.03 0.02 -0.04 1.69 1.68 3kt1A1 LYS 354 HD3 0.06 -0.01 0.02 -0.04 1.68 1.71 3kt1A1 LYS 354 HE2 0.06 0.01 -0.00 -0.04 2.99 3.02 3kt1A1 LYS 354 HE3 0.04 0.01 0.00 -0.04 2.99 3.00 3kt1A1 LEU 355 H 0.08 0.47 -0.10 -0.55 8.37 8.27 3kt1A1 LEU 355 HA 0.08 -0.04 0.42 -0.75 4.35 4.05 3kt1A1 LEU 355 HB2 0.04 0.15 0.18 -0.04 1.64 1.97 3kt1A1 LEU 355 HB3 0.04 -0.03 0.03 -0.04 1.64 1.63 3kt1A1 LEU 355 HG 0.15 0.18 0.10 -0.04 1.64 2.03 3kt1A1 LEU 355 HD13 0.21 -0.02 -0.02 -0.04 0.93 1.06 3kt1A1 LEU 355 HD23 0.13 -0.04 -0.01 -0.04 0.89 0.93 3kt1A1 GLN 356 H 0.03 0.60 -0.09 -0.55 8.47 8.46 3kt1A1 GLN 356 HA 0.02 0.34 0.45 -0.75 4.36 4.42 3kt1A1 GLN 356 HB2 0.02 0.01 0.17 -0.04 2.15 2.31 3kt1A1 GLN 356 HB3 0.02 -0.06 -0.01 -0.04 2.02 1.93 3kt1A1 GLN 356 HG2 -0.05 0.22 0.09 -0.04 2.40 2.62 3kt1A1 GLN 356 HG3 -0.04 -0.06 0.07 -0.04 2.39 2.31 3kt1A1 GLN 356 HE21 -0.00 -0.12 -0.04 -0.04 6.97 6.77 3kt1A1 GLN 356 HE22 -0.05 0.46 -0.02 -0.04 7.69 8.04 3kt1A1 LYS 357 H 0.04 0.37 -0.26 -0.55 8.42 8.02 3kt1A1 LYS 357 HA 0.04 0.06 0.60 -0.75 4.32 4.27 3kt1A1 LYS 357 HB2 0.02 -0.05 0.11 -0.04 1.87 1.91 3kt1A1 LYS 357 HB3 0.03 0.19 0.19 -0.04 1.79 2.15 3kt1A1 LYS 357 HG2 0.03 0.07 0.08 -0.04 1.46 1.60 3kt1A1 LYS 357 HG3 0.02 -0.04 -0.22 -0.04 1.46 1.18 3kt1A1 LYS 357 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 3kt1A1 LYS 357 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 3kt1A1 LYS 357 HE2 0.02 0.00 -0.01 -0.04 2.99 2.95 3kt1A1 LYS 357 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 3kt1A1 GLN 358 H 0.06 0.57 0.03 -0.55 8.47 8.58 3kt1A1 GLN 358 HA 0.02 -0.03 0.56 -0.75 4.36 4.16 3kt1A1 GLN 358 HB2 0.07 0.15 0.23 -0.04 2.15 2.57 3kt1A1 GLN 358 HB3 0.05 -0.01 0.10 -0.04 2.02 2.12 3kt1A1 GLN 358 HG2 0.03 -0.06 0.09 -0.04 2.40 2.42 3kt1A1 GLN 358 HG3 0.05 0.12 0.10 -0.04 2.39 2.62 3kt1A1 GLN 358 HE21 0.06 -0.04 0.00 -0.04 6.97 6.95 3kt1A1 GLN 358 HE22 0.04 -0.02 0.01 -0.04 7.69 7.68 3kt1A1 PHE 359 H 0.17 0.56 -0.22 -0.55 8.34 8.30 3kt1A1 PHE 359 HA -0.03 -0.02 0.48 -0.75 4.62 4.30 3kt1A1 PHE 359 HB2 -0.04 -0.02 -0.03 -0.04 3.15 3.02 3kt1A1 PHE 359 HB3 -0.04 0.26 0.08 -0.04 3.06 3.32 3kt1A1 PHE 359 HD2 -0.05 0.05 -0.24 -0.04 7.28 7.00 3kt1A1 PHE 359 HE2 -0.05 0.03 -0.23 -0.04 7.38 7.09 3kt1A1 PHE 359 HZ -0.04 -0.05 -0.16 -0.04 7.32 7.03 3kt1A1 VAL 360 H 0.08 0.36 -0.12 -0.55 8.24 8.01 3kt1A1 VAL 360 HA -0.06 0.07 0.48 -0.75 4.13 3.86 3kt1A1 VAL 360 HB 0.01 0.05 0.21 -0.04 2.12 2.35 3kt1A1 VAL 360 HG13 -0.01 -0.03 -0.07 -0.04 0.97 0.81 3kt1A1 VAL 360 HG23 0.05 0.07 0.08 -0.04 0.95 1.11 3kt1A1 GLU 361 H -0.04 0.40 -0.21 -0.55 8.60 8.20 3kt1A1 GLU 361 HA -0.05 0.03 0.44 -0.75 4.29 3.95 3kt1A1 GLU 361 HB2 -0.03 0.07 0.21 -0.04 2.09 2.30 3kt1A1 GLU 361 HB3 -0.03 -0.07 0.02 -0.04 1.99 1.87 3kt1A1 GLU 361 HG2 -0.02 -0.07 0.03 -0.04 2.34 2.24 3kt1A1 GLU 361 HG3 -0.01 0.17 0.10 -0.04 2.34 2.56 3kt1A1 ASN 362 H -0.11 0.59 0.09 -0.55 8.53 8.57 3kt1A1 ASN 362 HA -0.09 0.14 0.68 -0.75 4.76 4.73 3kt1A1 ASN 362 HB2 -0.07 0.19 0.14 -0.04 2.88 3.10 3kt1A1 ASN 362 HB3 -0.07 -0.06 0.07 -0.04 2.79 2.69 3kt1A1 ASN 362 HD21 -0.01 -0.09 0.04 -0.04 7.03 6.92 3kt1A1 ASN 362 HD22 -0.01 0.07 0.08 -0.04 7.74 7.83 3kt1A1 SER 363 H -0.37 0.40 -0.16 -0.55 8.46 7.79 3kt1A1 SER 363 HA -1.13 0.17 0.35 -0.75 4.49 3.14 3kt1A1 SER 363 HB2 -0.21 0.11 0.08 -0.04 3.95 3.89 3kt1A1 SER 363 HB3 -0.28 -0.10 0.27 -0.04 3.93 3.77 3kt1A1 SER 364 H -0.21 0.26 -0.11 -0.55 8.46 7.85 3kt1A1 SER 364 HA 0.07 0.13 0.49 -0.75 4.49 4.42 3kt1A1 SER 364 HB2 -0.12 0.03 0.14 -0.04 3.95 3.96 3kt1A1 SER 364 HB3 -0.14 0.10 -0.11 -0.04 3.93 3.75 3kt1A1 LEU 365 H 0.02 0.61 0.38 -0.55 8.37 8.83 3kt1A1 LEU 365 HA 0.05 0.15 0.70 -0.75 4.35 4.50 3kt1A1 LEU 365 HB2 0.06 -0.06 0.05 -0.04 1.64 1.65 3kt1A1 LEU 365 HB3 0.07 -0.03 -0.03 -0.04 1.64 1.61 3kt1A1 LEU 365 HG 0.25 0.01 -0.37 -0.04 1.64 1.49 3kt1A1 LEU 365 HD13 0.01 0.00 -0.12 -0.04 0.93 0.78 3kt1A1 LEU 365 HD23 0.10 0.09 0.06 -0.04 0.89 1.11 3kt1A1 GLN 366 H 0.02 0.24 0.02 -0.55 8.47 8.20 3kt1A1 GLN 366 HA -0.04 0.17 0.82 -0.75 4.36 4.55 3kt1A1 GLN 366 HB2 0.00 -0.01 0.15 -0.04 2.15 2.25 3kt1A1 GLN 366 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.98 3kt1A1 GLN 366 HG2 -0.06 0.03 -0.02 -0.04 2.40 2.30 3kt1A1 GLN 366 HG3 -0.04 -0.01 -0.35 -0.04 2.39 1.95 3kt1A1 GLN 366 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.85 3kt1A1 GLN 366 HE22 -0.03 -0.02 -0.06 -0.04 7.69 7.55 3kt1A1 ILE 367 H 0.02 0.77 0.20 -0.55 8.25 8.69 3kt1A1 ILE 367 HA 0.07 0.11 0.76 -0.75 4.18 4.37 3kt1A1 ILE 367 HB 0.09 -0.03 0.14 -0.04 1.89 2.05 3kt1A1 ILE 367 HG12 0.06 0.02 -0.06 -0.04 1.49 1.47 3kt1A1 ILE 367 HG13 0.08 -0.09 -0.15 -0.04 1.21 1.01 3kt1A1 ILE 367 HG23 -0.22 0.01 -0.14 -0.04 0.93 0.54 3kt1A1 ILE 367 HD13 0.19 0.01 -0.07 -0.04 0.88 0.97 3kt1A1 GLU 368 H 0.13 0.16 0.18 -0.55 8.60 8.52 3kt1A1 GLU 368 HA 0.10 0.15 0.88 -0.75 4.29 4.67 3kt1A1 GLU 368 HB2 0.12 -0.00 0.07 -0.04 2.09 2.24 3kt1A1 GLU 368 HB3 0.11 -0.02 0.09 -0.04 1.99 2.13 3kt1A1 GLU 368 HG2 0.07 0.02 -0.07 -0.04 2.34 2.32 3kt1A1 GLU 368 HG3 0.07 0.03 -0.13 -0.04 2.34 2.27 3kt1A1 SER 369 H 0.13 0.17 0.15 -0.55 8.46 8.37 3kt1A1 SER 369 HA 0.14 0.06 0.41 -0.75 4.49 4.35 3kt1A1 SER 369 HB2 0.15 -0.04 -0.16 -0.04 3.95 3.86 3kt1A1 SER 369 HB3 0.13 -0.03 0.20 -0.04 3.93 4.19 3kt1A1 PHE 370 H 0.23 0.49 -0.03 -0.55 8.34 8.48 3kt1A1 PHE 370 HA 0.02 0.10 0.29 -0.75 4.62 4.27 3kt1A1 PHE 370 HB2 0.03 0.02 -0.16 -0.04 3.15 3.00 3kt1A1 PHE 370 HB3 0.01 -0.05 -0.10 -0.04 3.06 2.87 3kt1A1 PHE 370 HD2 -0.12 -0.00 -0.13 -0.04 7.28 6.99 3kt1A1 PHE 370 HE2 0.05 0.02 -0.12 -0.04 7.38 7.29 3kt1A1 PHE 370 HZ 0.13 0.02 -0.11 -0.04 7.32 7.32 3kt1A1 LEU 371 H 0.10 0.05 -0.01 -0.55 8.37 7.96 3kt1A1 LEU 371 HA -0.26 0.15 0.64 -0.75 4.35 4.12 3kt1A1 LEU 371 HB2 0.00 -0.06 0.02 -0.04 1.64 1.56 3kt1A1 LEU 371 HB3 -0.04 0.03 0.06 -0.04 1.64 1.65 3kt1A1 LEU 371 HG 0.20 -0.06 -0.06 -0.04 1.64 1.67 3kt1A1 LEU 371 HD13 0.05 -0.00 -0.09 -0.04 0.93 0.84 3kt1A1 LEU 371 HD23 0.02 0.01 -0.16 -0.04 0.89 0.71 3kt1A1 ASN 372 H -0.17 0.78 0.08 -0.55 8.53 8.67 3kt1A1 ASN 372 HA -0.06 0.08 0.35 -0.75 4.76 4.38 3kt1A1 ASN 372 HB2 -0.09 -0.15 0.09 -0.04 2.88 2.68 3kt1A1 ASN 372 HB3 -0.13 0.33 -0.31 -0.04 2.79 2.63 3kt1A1 ASN 372 HD21 -0.29 0.31 -0.43 -0.04 7.03 6.58 3kt1A1 ASN 372 HD22 -0.20 0.31 -0.41 -0.04 7.74 7.40 3kt1A1 ASP 373 H -0.04 0.17 0.15 -0.55 8.40 8.13 3kt1A1 ASP 373 HA 0.04 0.13 0.33 -0.75 4.63 4.37 3kt1A1 ASP 373 HB2 -0.02 -0.02 0.12 -0.04 2.71 2.74 3kt1A1 ASP 373 HB3 -0.00 0.04 0.01 -0.04 2.70 2.70 3kt1A1 ASP 374 H -0.07 0.11 -0.14 -0.55 8.40 7.75 3kt1A1 ASP 374 HA -0.05 0.08 0.41 -0.75 4.63 4.32 3kt1A1 ASP 374 HB2 -0.08 0.01 0.08 -0.04 2.71 2.68 3kt1A1 ASP 374 HB3 -0.13 0.05 0.08 -0.04 2.70 2.65 3kt1A1 LYS 375 H -0.13 0.15 -0.23 -0.55 8.42 7.66 3kt1A1 LYS 375 HA -0.12 0.06 0.43 -0.75 4.32 3.93 3kt1A1 LYS 375 HB2 -0.20 0.08 0.11 -0.04 1.87 1.82 3kt1A1 LYS 375 HB3 -0.15 -0.01 0.02 -0.04 1.79 1.61 3kt1A1 LYS 375 HG2 -0.47 0.03 0.10 -0.04 1.46 1.08 3kt1A1 LYS 375 HG3 -1.21 0.05 0.13 -0.04 1.46 0.39 3kt1A1 LYS 375 HD2 -0.42 -0.04 0.01 -0.04 1.69 1.21 3kt1A1 LYS 375 HD3 -0.30 -0.07 -0.08 -0.04 1.68 1.19 3kt1A1 LYS 375 HE2 -1.49 0.00 -0.05 -0.04 2.99 1.41 3kt1A1 LYS 375 HE3 -0.38 -0.06 -0.03 -0.04 2.99 2.48 3kt1A1 SER 376 H 0.03 0.65 -0.15 -0.55 8.46 8.45 3kt1A1 SER 376 HA 0.29 0.00 0.43 -0.75 4.49 4.45 3kt1A1 SER 376 HB2 0.17 0.07 -0.04 -0.04 3.95 4.11 3kt1A1 SER 376 HB3 0.15 0.03 0.04 -0.04 3.93 4.10 3kt1A1 GLU 377 H 0.07 0.51 -0.32 -0.55 8.60 8.31 3kt1A1 GLU 377 HA 0.02 0.03 0.46 -0.75 4.29 4.04 3kt1A1 GLU 377 HB2 0.00 0.13 0.17 -0.04 2.09 2.35 3kt1A1 GLU 377 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.88 3kt1A1 GLU 377 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 3kt1A1 GLU 377 HG3 0.03 -0.01 0.02 -0.04 2.34 2.34 3kt1A1 LEU 378 H 0.02 0.49 -0.07 -0.55 8.37 8.27 3kt1A1 LEU 378 HA 0.00 0.02 0.46 -0.75 4.35 4.07 3kt1A1 LEU 378 HB2 -0.03 0.16 0.20 -0.04 1.64 1.93 3kt1A1 LEU 378 HB3 0.01 0.06 0.14 -0.04 1.64 1.81 3kt1A1 LEU 378 HG -0.02 -0.00 0.03 -0.04 1.64 1.60 3kt1A1 LEU 378 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 3kt1A1 LEU 378 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 3kt1A1 LEU 379 H 0.13 0.66 -0.11 -0.55 8.37 8.51 3kt1A1 LEU 379 HA 0.10 -0.03 0.28 -0.75 4.35 3.94 3kt1A1 LEU 379 HB2 0.33 0.13 0.12 -0.04 1.64 2.18 3kt1A1 LEU 379 HB3 0.29 -0.02 -0.02 -0.04 1.64 1.86 3kt1A1 LEU 379 HG 0.10 -0.00 0.02 -0.04 1.64 1.71 3kt1A1 LEU 379 HD13 0.08 -0.00 -0.11 -0.04 0.93 0.86 3kt1A1 LEU 379 HD23 0.08 0.00 -0.15 -0.04 0.89 0.78 3kt1A1 LYS 380 H 0.21 0.51 -0.22 -0.55 8.42 8.36 3kt1A1 LYS 380 HA -0.51 0.03 0.42 -0.75 4.32 3.50 3kt1A1 LYS 380 HB2 -0.73 0.12 0.12 -0.04 1.87 1.35 3kt1A1 LYS 380 HB3 -0.31 0.04 0.09 -0.04 1.79 1.57 3kt1A1 LYS 380 HG2 -0.52 -0.03 -0.04 -0.04 1.46 0.83 3kt1A1 LYS 380 HG3 -1.47 -0.02 0.04 -0.04 1.46 -0.03 3kt1A1 LYS 380 HD2 -0.46 -0.01 -0.03 -0.04 1.69 1.16 3kt1A1 LYS 380 HD3 -0.46 0.01 -0.01 -0.04 1.68 1.17 3kt1A1 LYS 380 HE2 -1.58 0.01 -0.02 -0.04 2.99 1.36 3kt1A1 LYS 380 HE3 -1.65 0.00 -0.05 -0.04 2.99 1.26 3kt1A1 LYS 381 H -0.06 0.52 -0.20 -0.55 8.42 8.13 3kt1A1 LYS 381 HA -0.09 0.02 0.45 -0.75 4.32 3.95 3kt1A1 LYS 381 HB2 -0.05 0.08 0.15 -0.04 1.87 2.01 3kt1A1 LYS 381 HB3 -0.03 0.10 0.18 -0.04 1.79 2.00 3kt1A1 LYS 381 HG2 -0.03 -0.04 -0.05 -0.04 1.46 1.29 3kt1A1 LYS 381 HG3 -0.04 -0.02 0.04 -0.04 1.46 1.39 3kt1A1 LYS 381 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.62 3kt1A1 LYS 381 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 3kt1A1 LYS 381 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.90 3kt1A1 LYS 381 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3kt1A1 VAL 382 H -0.02 0.50 -0.11 -0.55 8.24 8.06 3kt1A1 VAL 382 HA -0.03 0.06 0.42 -0.75 4.13 3.83 3kt1A1 VAL 382 HB -0.00 -0.20 -0.30 -0.04 2.12 1.58 3kt1A1 VAL 382 HG13 0.01 0.04 -0.08 -0.04 0.97 0.90 3kt1A1 VAL 382 HG23 -0.00 0.07 -0.01 -0.04 0.95 0.97 3kt1A1 ILE 383 H -0.10 0.63 -0.04 -0.55 8.25 8.18 3kt1A1 ILE 383 HA -0.42 -0.00 0.55 -0.75 4.18 3.55 3kt1A1 ILE 383 HB -0.15 0.09 0.18 -0.04 1.89 1.96 3kt1A1 ILE 383 HG12 -0.92 -0.08 0.03 -0.04 1.49 0.48 3kt1A1 ILE 383 HG13 -0.19 0.03 0.11 -0.04 1.21 1.12 3kt1A1 ILE 383 HG23 -0.83 0.02 -0.03 -0.04 0.93 0.05 3kt1A1 ILE 383 HD13 -0.09 0.00 0.01 -0.04 0.88 0.76 3kt1A1 LYS 384 H -0.14 0.61 -0.03 -0.55 8.42 8.30 3kt1A1 LYS 384 HA -0.03 0.03 0.44 -0.75 4.32 4.00 3kt1A1 LYS 384 HB2 -0.12 0.30 0.24 -0.04 1.87 2.24 3kt1A1 LYS 384 HB3 -0.06 -0.04 -0.03 -0.04 1.79 1.62 3kt1A1 LYS 384 HG2 -0.06 -0.02 0.03 -0.04 1.46 1.37 3kt1A1 LYS 384 HG3 -0.14 -0.05 0.07 -0.04 1.46 1.30 3kt1A1 LYS 384 HD2 -0.26 -0.00 -0.02 -0.04 1.69 1.37 3kt1A1 LYS 384 HD3 -0.13 -0.04 -0.02 -0.04 1.68 1.46 3kt1A1 LYS 384 HE2 -0.12 0.07 -0.01 -0.04 2.99 2.89 3kt1A1 LYS 384 HE3 -0.17 -0.04 -0.00 -0.04 2.99 2.74 3kt1A1 GLN 385 H -0.05 0.44 -0.28 -0.55 8.47 8.03 3kt1A1 GLN 385 HA -0.01 0.01 0.42 -0.75 4.36 4.03 3kt1A1 GLN 385 HB2 -0.02 0.15 0.17 -0.04 2.15 2.41 3kt1A1 GLN 385 HB3 -0.01 0.02 0.12 -0.04 2.02 2.10 3kt1A1 GLN 385 HG2 -0.00 -0.02 0.07 -0.04 2.40 2.40 3kt1A1 GLN 385 HG3 -0.00 -0.06 0.02 -0.04 2.39 2.30 3kt1A1 GLN 385 HE21 0.01 0.41 0.09 -0.04 6.97 7.43 3kt1A1 GLN 385 HE22 0.00 -0.09 0.05 -0.04 7.69 7.61 3kt1A1 LYS 386 H -0.02 0.42 -0.19 -0.55 8.42 8.07 3kt1A1 LYS 386 HA 0.05 0.05 0.48 -0.75 4.32 4.14 3kt1A1 LYS 386 HB2 0.04 -0.06 0.16 -0.04 1.87 1.96 3kt1A1 LYS 386 HB3 0.08 0.08 0.15 -0.04 1.79 2.05 3kt1A1 LYS 386 HG2 0.21 0.07 -0.12 -0.04 1.46 1.57 3kt1A1 LYS 386 HG3 0.10 0.03 0.04 -0.04 1.46 1.59 3kt1A1 LYS 386 HD2 0.24 -0.19 -0.01 -0.04 1.69 1.70 3kt1A1 LYS 386 HD3 0.62 0.01 -0.05 -0.04 1.68 2.21 3kt1A1 LYS 386 HE2 0.44 -0.06 -0.04 -0.04 2.99 3.30 3kt1A1 LYS 386 HE3 0.16 0.10 -0.04 -0.04 2.99 3.17 3kt1A1 GLU 387 H 0.07 0.51 -0.11 -0.55 8.60 8.52 3kt1A1 GLU 387 HA 0.19 0.02 0.39 -0.75 4.29 4.14 3kt1A1 GLU 387 HB2 0.10 0.09 0.20 -0.04 2.09 2.43 3kt1A1 GLU 387 HB3 0.15 0.04 0.08 -0.04 1.99 2.21 3kt1A1 GLU 387 HG2 0.33 0.04 0.08 -0.04 2.34 2.74 3kt1A1 GLU 387 HG3 0.26 -0.07 0.02 -0.04 2.34 2.51 3kt1A1 LEU 388 H 0.05 0.33 -0.18 -0.55 8.37 8.02 3kt1A1 LEU 388 HA 0.05 0.17 0.64 -0.75 4.35 4.45 3kt1A1 LEU 388 HB2 0.02 0.03 0.09 -0.04 1.64 1.74 3kt1A1 LEU 388 HB3 0.02 -0.08 0.09 -0.04 1.64 1.63 3kt1A1 LEU 388 HG 0.03 0.08 0.03 -0.04 1.64 1.74 3kt1A1 LEU 388 HD13 0.00 -0.04 -0.01 -0.04 0.93 0.84 3kt1A1 LEU 388 HD23 0.04 0.01 -0.02 -0.04 0.89 0.87 3kt1A1 GLU 389 H 0.04 0.27 -0.09 -0.55 8.60 8.27 3kt1A1 GLU 389 HA 0.02 0.14 0.95 -0.75 4.29 4.64 3kt1A1 GLU 389 HB2 0.01 0.23 0.14 -0.04 2.09 2.43 3kt1A1 GLU 389 HB3 0.01 -0.05 0.07 -0.04 1.99 1.98 3kt1A1 GLU 389 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 3kt1A1 GLU 389 HG3 0.01 0.00 -0.29 -0.04 2.34 2.02 3kt1A1 GLN 390 H 0.05 0.34 0.07 -0.55 8.47 8.38 3kt1A1 GLN 390 HA 0.02 0.12 1.10 -0.75 4.36 4.84 3kt1A1 GLN 390 HB2 0.06 0.16 0.16 -0.04 2.15 2.49 3kt1A1 GLN 390 HB3 0.02 0.04 0.14 -0.04 2.02 2.18 3kt1A1 GLN 390 HG2 0.00 0.07 -0.06 -0.04 2.40 2.38 3kt1A1 GLN 390 HG3 0.02 -0.06 -0.01 -0.04 2.39 2.30 3kt1A1 GLN 390 HE21 -0.06 0.33 -0.11 -0.04 6.97 7.09 3kt1A1 GLN 390 HE22 -0.01 -0.02 -0.16 -0.04 7.69 7.46 3kt1A1 GLU 391 H 0.02 0.12 0.20 -0.55 8.60 8.40 3kt1A1 GLU 391 HA 0.05 0.17 0.83 -0.75 4.29 4.59 3kt1A1 GLU 391 HB2 0.03 -0.03 0.08 -0.04 2.09 2.12 3kt1A1 GLU 391 HB3 0.04 0.01 0.02 -0.04 1.99 2.02 3kt1A1 GLU 391 HG2 0.02 -0.01 -0.04 -0.04 2.34 2.27 3kt1A1 GLU 391 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.27 3kt1A1 CYS 392 H 0.10 0.18 0.13 -0.55 8.50 8.37 3kt1A1 CYS 392 HA 0.01 0.18 0.74 -0.75 4.58 4.76 3kt1A1 CYS 392 HB2 0.10 0.05 -0.08 -0.04 2.97 3.01 3kt1A1 CYS 392 HB3 0.29 -0.01 0.03 -0.04 2.97 3.24 3kt1A1 PRO 393 HA 0.10 -0.00 0.45 -0.51 4.44 4.48 3kt1A1 PRO 393 HB2 -0.01 -0.01 -0.20 -0.04 2.28 2.02 3kt1A1 PRO 393 HB3 0.03 0.18 -0.20 -0.04 2.02 1.99 3kt1A1 PRO 393 HG2 -0.19 -0.00 0.05 -0.04 2.03 1.84 3kt1A1 PRO 393 HG3 -0.08 0.01 0.04 -0.04 2.03 1.96 3kt1A1 PRO 393 HD2 -0.14 0.07 0.20 -0.04 3.68 3.78 3kt1A1 PRO 393 HD3 -0.03 0.21 0.14 -0.04 3.65 3.93 3kt1A1 TYR 394 H 0.23 0.10 0.14 -0.55 8.29 8.22 3kt1A1 TYR 394 HA 0.02 0.24 0.81 -0.75 4.56 4.87 3kt1A1 TYR 394 HB2 0.10 -0.01 0.07 -0.04 3.06 3.18 3kt1A1 TYR 394 HB3 0.14 -0.00 0.15 -0.04 2.98 3.23 3kt1A1 TYR 394 HD2 0.10 0.08 -0.24 -0.04 7.15 7.05 3kt1A1 TYR 394 HE2 -0.35 0.06 -0.07 -0.04 6.85 6.44 3kt1A1 HIS 395 H 0.15 0.21 -0.09 -0.55 8.41 8.14 3kt1A1 HIS 395 HA 0.07 0.21 0.58 -0.75 4.63 4.74 3kt1A1 HIS 395 HB2 0.09 0.14 -0.15 -0.04 3.26 3.30 3kt1A1 HIS 395 HB3 0.06 -0.11 0.01 -0.04 3.20 3.13 3kt1A1 HIS 395 HD2 0.05 0.11 0.02 -0.04 6.97 7.10 3kt1A1 HIS 395 HE1 0.02 0.04 0.00 -0.04 7.75 7.77 3kt1A1 SER 396 H -0.22 0.24 0.07 -0.55 8.46 8.00 3kt1A1 SER 396 HA 0.02 0.10 0.27 -0.75 4.49 4.13 3kt1A1 SER 396 HB2 0.00 0.03 0.10 -0.04 3.95 4.04 3kt1A1 SER 396 HB3 -0.03 0.07 0.08 -0.04 3.93 4.01 3kt1A1 LYS 397 H 0.67 0.05 -0.35 -0.55 8.42 8.24 3kt1A1 LYS 397 HA 0.14 0.14 0.49 -0.75 4.32 4.33 3kt1A1 LYS 397 HB2 0.09 0.02 0.06 -0.04 1.87 2.00 3kt1A1 LYS 397 HB3 0.24 -0.02 0.03 -0.04 1.79 2.00 3kt1A1 LYS 397 HG2 -0.03 -0.07 -0.14 -0.04 1.46 1.18 3kt1A1 LYS 397 HG3 -0.02 0.03 -0.24 -0.04 1.46 1.19 3kt1A1 LYS 397 HD2 -0.10 0.01 -0.02 -0.04 1.69 1.53 3kt1A1 LYS 397 HD3 -0.75 0.01 -0.03 -0.04 1.68 0.87 3kt1A1 LYS 397 HE2 -0.09 -0.01 -0.05 -0.04 2.99 2.80 3kt1A1 LYS 397 HE3 -0.22 0.02 -0.03 -0.04 2.99 2.72 3kt1A1 ASP 398 H 0.17 0.36 -0.30 -0.55 8.40 8.07 3kt1A1 ASP 398 HA 0.07 0.17 0.64 -0.75 4.63 4.75 3kt1A1 ASP 398 HB2 0.10 -0.04 0.06 -0.04 2.71 2.79 3kt1A1 ASP 398 HB3 0.06 0.01 0.09 -0.04 2.70 2.82 3kt1A1 VAL 399 H 0.09 0.19 -0.35 -0.55 8.24 7.62 3kt1A1 VAL 399 HA 0.06 0.00 0.47 -0.75 4.13 3.91 3kt1A1 VAL 399 HB 0.06 0.09 0.04 -0.04 2.12 2.27 3kt1A1 VAL 399 HG13 0.10 0.02 -0.27 -0.04 0.97 0.78 3kt1A1 VAL 399 HG23 -0.02 -0.01 -0.10 -0.04 0.95 0.78 3kt1A1 LYS 400 H 0.17 0.12 0.19 -0.55 8.42 8.35 3kt1A1 LYS 400 HA 0.06 0.19 0.89 -0.75 4.32 4.70 3kt1A1 LYS 400 HB2 0.13 0.02 0.09 -0.04 1.87 2.07 3kt1A1 LYS 400 HB3 0.04 -0.01 0.09 -0.04 1.79 1.88 3kt1A1 LYS 400 HG2 -0.05 -0.07 0.00 -0.04 1.46 1.31 3kt1A1 LYS 400 HG3 0.05 0.11 -0.35 -0.04 1.46 1.22 3kt1A1 LYS 400 HD2 0.06 0.08 -0.00 -0.04 1.69 1.79 3kt1A1 LYS 400 HD3 0.06 -0.03 0.01 -0.04 1.68 1.67 3kt1A1 LYS 400 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.94 3kt1A1 LYS 400 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 3kt1A1 ALA 401 H -0.35 0.10 0.14 -0.55 8.40 7.75 3kt1A1 ALA 401 HA 0.10 0.04 0.42 -0.75 4.34 4.14 3kt1A1 ALA 401 HB3 -0.20 0.01 0.10 -0.04 1.41 1.27 3kt1A1 PRO 402 HA -0.04 0.02 0.34 -0.51 4.44 4.25 3kt1A1 PRO 402 HB2 -0.23 -0.06 0.18 -0.04 2.28 2.13 3kt1A1 PRO 402 HB3 -0.14 0.02 0.08 -0.04 2.02 1.93 3kt1A1 PRO 402 HG2 -0.62 0.02 -0.03 -0.04 2.03 1.35 3kt1A1 PRO 402 HG3 -0.17 -0.03 0.02 -0.04 2.03 1.82 3kt1A1 PRO 402 HD2 0.02 0.11 0.15 -0.04 3.68 3.92 3kt1A1 PRO 402 HD3 0.08 0.10 0.34 -0.04 3.65 4.14 3kt1A1 TRP 403 H 0.27 0.65 0.22 -0.55 7.97 8.57 3kt1A1 TRP 403 HA -0.08 0.19 0.65 -0.75 4.62 4.63 3kt1A1 TRP 403 HB2 0.02 0.12 0.06 -0.04 3.23 3.39 3kt1A1 TRP 403 HB3 -0.07 -0.01 0.02 -0.04 3.23 3.13 3kt1A1 TRP 403 HD1 0.13 0.16 -0.08 -0.04 7.22 7.38 3kt1A1 TRP 403 HE1 0.20 -0.03 -0.05 -0.04 10.20 10.28 3kt1A1 TRP 403 HE3 -0.06 0.02 -0.22 -0.04 7.59 7.29 3kt1A1 TRP 403 HZ2 0.43 -0.06 -0.12 -0.04 7.44 7.65 3kt1A1 TRP 403 HZ3 -0.01 0.07 -0.40 -0.04 7.13 6.76 3kt1A1 TRP 403 HH2 0.19 0.00 -0.26 -0.04 7.19 7.09 3kt1A1 LYS 404 H -0.15 0.47 0.45 -0.55 8.42 8.63 3kt1A1 LYS 404 HA -0.23 0.24 0.82 -0.75 4.32 4.39 3kt1A1 LYS 404 HB2 -1.40 -0.01 0.07 -0.04 1.87 0.49 3kt1A1 LYS 404 HB3 -0.59 0.06 -0.04 -0.04 1.79 1.18 3kt1A1 LYS 404 HG2 -0.41 0.18 0.12 -0.04 1.46 1.31 3kt1A1 LYS 404 HG3 -0.30 -0.03 -0.24 -0.04 1.46 0.85 3kt1A1 LYS 404 HD2 -0.22 -0.10 -0.07 -0.04 1.69 1.26 3kt1A1 LYS 404 HD3 -0.07 0.03 -0.06 -0.04 1.68 1.53 3kt1A1 LYS 404 HE2 -0.03 -0.07 -0.12 -0.04 2.99 2.72 3kt1A1 LYS 404 HE3 -0.22 0.06 -0.10 -0.04 2.99 2.69 3kt1A1 THR 405 H -0.15 0.19 0.17 -0.55 8.28 7.94 3kt1A1 THR 405 HA -0.09 0.26 1.06 -0.75 4.39 4.86 3kt1A1 THR 405 HB -0.05 -0.05 0.14 -0.04 4.32 4.32 3kt1A1 THR 405 HG23 -0.09 0.04 -0.08 -0.04 1.22 1.06 3kt1A1 ALA 406 H -0.23 0.64 0.31 -0.55 8.40 8.56 3kt1A1 ALA 406 HA -0.05 0.23 0.58 -0.75 4.34 4.35 3kt1A1 ALA 406 HB3 -1.01 -0.07 0.04 -0.04 1.41 0.32 3kt1A1 ILE 407 H -0.00 0.46 0.40 -0.55 8.25 8.56 3kt1A1 ILE 407 HA -0.07 0.15 0.73 -0.75 4.18 4.23 3kt1A1 ILE 407 HB -0.03 -0.01 0.14 -0.04 1.89 1.95 3kt1A1 ILE 407 HG12 0.15 0.00 0.08 -0.04 1.49 1.68 3kt1A1 ILE 407 HG13 0.13 0.14 -0.05 -0.04 1.21 1.39 3kt1A1 ILE 407 HG23 -0.02 0.02 -0.22 -0.04 0.93 0.66 3kt1A1 ILE 407 HD13 -0.10 -0.03 -0.03 -0.04 0.88 0.69 3kt1A1 PRO 408 HA -0.04 0.12 0.42 -0.51 4.44 4.43 3kt1A1 PRO 408 HB2 0.13 -0.06 0.01 -0.04 2.28 2.32 3kt1A1 PRO 408 HB3 -0.02 0.08 0.09 -0.04 2.02 2.14 3kt1A1 PRO 408 HG2 -0.03 -0.05 0.01 -0.04 2.03 1.92 3kt1A1 PRO 408 HG3 0.09 0.08 0.01 -0.04 2.03 2.16 3kt1A1 PRO 408 HD2 -0.08 0.02 0.25 -0.04 3.68 3.82 3kt1A1 PRO 408 HD3 -0.01 0.20 0.21 -0.04 3.65 4.01 3kt1A1 PRO 409 HA 0.03 0.37 0.31 -0.51 4.44 4.64 3kt1A1 PRO 409 HB2 -0.11 -0.01 0.02 -0.04 2.28 2.14 3kt1A1 PRO 409 HB3 0.04 0.07 0.16 -0.04 2.02 2.24 3kt1A1 PRO 409 HG2 -0.33 -0.04 -0.19 -0.04 2.03 1.44 3kt1A1 PRO 409 HG3 -0.06 0.27 -0.37 -0.04 2.03 1.82 3kt1A1 PRO 409 HD2 -0.13 0.20 0.04 -0.04 3.68 3.74 3kt1A1 PRO 409 HD3 -0.06 0.04 0.03 -0.04 3.65 3.62 3kt1A1 HIS 410 H 0.31 0.12 -0.42 -0.55 8.41 7.87 3kt1A1 HIS 410 HA 0.00 0.25 0.80 -0.75 4.63 4.93 3kt1A1 HIS 410 HB2 0.02 0.03 0.04 -0.04 3.26 3.32 3kt1A1 HIS 410 HB3 -0.24 -0.05 -0.13 -0.04 3.20 2.73 3kt1A1 HIS 410 HD2 0.11 -0.08 -0.05 -0.04 6.97 6.90 3kt1A1 HIS 410 HE1 -0.16 0.02 0.02 -0.04 7.75 7.58 3kt1A1 LYS 411 H -0.03 0.36 -0.11 -0.55 8.42 8.08 3kt1A1 LYS 411 HA -0.08 0.11 0.75 -0.75 4.32 4.35 3kt1A1 LYS 411 HB2 -0.18 0.18 0.04 -0.04 1.87 1.87 3kt1A1 LYS 411 HB3 -0.13 -0.04 -0.07 -0.04 1.79 1.51 3kt1A1 LYS 411 HG2 -0.21 -0.03 -0.02 -0.04 1.46 1.16 3kt1A1 LYS 411 HG3 -0.60 -0.01 -0.36 -0.04 1.46 0.45 3kt1A1 LYS 411 HD2 -0.23 0.03 -0.06 -0.04 1.69 1.39 3kt1A1 LYS 411 HD3 -0.15 0.00 -0.05 -0.04 1.68 1.44 3kt1A1 LYS 411 HE2 -0.10 -0.04 -0.10 -0.04 2.99 2.70 3kt1A1 LYS 411 HE3 -0.16 -0.02 -0.06 -0.04 2.99 2.71 3kt1A1 ALA 412 H -0.11 0.47 0.17 -0.55 8.40 8.38 3kt1A1 ALA 412 HA -0.84 0.05 0.34 -0.75 4.34 3.14 3kt1A1 ALA 412 HB3 -0.10 0.03 -0.10 -0.04 1.41 1.19 3kt1A1 ARG 413 H -0.93 0.62 0.28 -0.55 8.46 7.88 3kt1A1 ARG 413 HA -0.29 0.27 0.36 -0.75 4.34 3.92 3kt1A1 ARG 413 HB2 -0.07 0.07 0.06 -0.04 1.90 1.91 3kt1A1 ARG 413 HB3 -0.03 0.05 0.17 -0.04 1.80 1.95 3kt1A1 ARG 413 HG2 -0.11 -0.11 -0.03 -0.04 1.67 1.39 3kt1A1 ARG 413 HG3 -0.06 0.05 0.13 -0.04 1.67 1.75 3kt1A1 ARG 413 HD2 0.10 0.17 -0.06 -0.04 3.22 3.39 3kt1A1 ARG 413 HD3 -0.01 -0.13 -0.07 -0.04 3.22 2.97 3kt1A1 TYR 414 H -0.40 0.33 0.29 -0.55 8.29 7.96 3kt1A1 TYR 414 HA -0.31 -0.01 0.34 -0.75 4.56 3.84 3kt1A1 TYR 414 HB2 -0.85 0.14 0.18 -0.04 3.06 2.49 3kt1A1 TYR 414 HB3 -0.77 0.08 0.29 -0.04 2.98 2.54 3kt1A1 TYR 414 HD2 -0.23 0.20 -0.41 -0.04 7.15 6.67 3kt1A1 TYR 414 HE2 -0.19 0.00 -0.16 -0.04 6.85 6.46 3kt1A1 LEU 415 H -0.20 0.56 0.40 -0.55 8.37 8.59 3kt1A1 LEU 415 HA -0.01 0.38 1.08 -0.75 4.35 5.05 3kt1A1 LEU 415 HB2 -0.51 -0.06 0.20 -0.04 1.64 1.23 3kt1A1 LEU 415 HB3 -0.24 -0.01 0.10 -0.04 1.64 1.45 3kt1A1 LEU 415 HG -0.35 -0.04 0.00 -0.04 1.64 1.21 3kt1A1 LEU 415 HD13 -0.66 0.01 -0.03 -0.04 0.93 0.22 3kt1A1 LEU 415 HD23 -0.16 0.01 -0.14 -0.04 0.89 0.56 3kt1A1 TYR 416 H 0.13 0.51 0.43 -0.55 8.29 8.81 3kt1A1 TYR 416 HA 0.39 0.32 0.92 -0.75 4.56 5.44 3kt1A1 TYR 416 HB2 0.17 0.00 0.01 -0.04 3.06 3.21 3kt1A1 TYR 416 HB3 0.33 0.04 -0.23 -0.04 2.98 3.08 3kt1A1 TYR 416 HD2 -0.07 -0.00 -0.34 -0.04 7.15 6.70 3kt1A1 TYR 416 HE2 -0.03 0.03 -0.43 -0.04 6.85 6.37 3kt1A1 ILE 417 H 0.14 0.63 0.37 -0.55 8.25 8.84 3kt1A1 ILE 417 HA -0.21 0.28 0.98 -0.75 4.18 4.48 3kt1A1 ILE 417 HB -0.16 -0.06 0.21 -0.04 1.89 1.84 3kt1A1 ILE 417 HG12 -0.96 0.14 -0.15 -0.04 1.49 0.48 3kt1A1 ILE 417 HG13 -1.67 -0.03 -0.30 -0.04 1.21 -0.82 3kt1A1 ILE 417 HG23 -0.03 -0.00 -0.07 -0.04 0.93 0.79 3kt1A1 ILE 417 HD13 -0.87 -0.01 -0.07 -0.04 0.88 -0.11 3kt1A1 ASP 418 H -0.02 0.20 0.16 -0.55 8.40 8.19 3kt1A1 ASP 418 HA 0.17 0.34 1.10 -0.75 4.63 5.48 3kt1A1 ASP 418 HB2 0.10 0.06 0.15 -0.04 2.71 2.97 3kt1A1 ASP 418 HB3 0.36 0.06 -0.03 -0.04 2.70 3.05 3kt1A1 GLY 419 H -0.14 0.11 0.09 -0.55 8.43 7.94 3kt1A1 GLY 419 HA2 -0.34 0.02 0.27 -0.51 4.01 3.44 3kt1A1 GLY 419 HA3 -0.93 0.05 0.56 -0.51 4.01 3.18 3kt1A1 LYS 420 H -0.11 -0.01 -0.31 -0.55 8.42 7.44 3kt1A1 LYS 420 HA -0.08 0.15 0.49 -0.75 4.32 4.13 3kt1A1 LYS 420 HB2 -0.01 0.02 -0.07 -0.04 1.87 1.76 3kt1A1 LYS 420 HB3 -0.02 0.03 -0.01 -0.04 1.79 1.74 3kt1A1 LYS 420 HG2 -0.04 -0.04 -0.46 -0.04 1.46 0.88 3kt1A1 LYS 420 HG3 -0.02 -0.04 -0.19 -0.04 1.46 1.17 3kt1A1 LYS 420 HD2 0.09 -0.03 -0.04 -0.04 1.69 1.67 3kt1A1 LYS 420 HD3 0.04 0.05 -0.06 -0.04 1.68 1.66 3kt1A1 LYS 420 HE2 -0.00 -0.08 0.03 -0.04 2.99 2.90 3kt1A1 LYS 420 HE3 0.03 -0.03 0.02 -0.04 2.99 2.97 3kt1A1 GLU 421 H -0.04 0.10 0.06 -0.55 8.60 8.17 3kt1A1 GLU 421 HA -0.03 -0.01 0.43 -0.75 4.29 3.92 3kt1A1 GLU 421 HB2 -0.03 -0.01 0.09 -0.04 2.09 2.10 3kt1A1 GLU 421 HB3 -0.05 -0.03 0.11 -0.04 1.99 1.98 3kt1A1 GLU 421 HG2 -0.03 -0.07 0.05 -0.04 2.34 2.25 3kt1A1 GLU 421 HG3 -0.05 0.15 -0.15 -0.04 2.34 2.24 3kt1A1 TYR 422 H 0.08 0.02 0.13 -0.55 8.29 7.97 3kt1A1 TYR 422 HA -0.13 0.07 0.23 -0.75 4.56 3.98 3kt1A1 TYR 422 HB2 -0.08 -0.05 0.11 -0.04 3.06 3.01 3kt1A1 TYR 422 HB3 -0.08 -0.03 0.10 -0.04 2.98 2.92 3kt1A1 TYR 422 HD2 -0.08 -0.02 -0.11 -0.04 7.15 6.89 3kt1A1 TYR 422 HE2 -0.04 0.09 -0.15 -0.04 6.85 6.70 3kt1A1 ARG 423 H -0.81 0.27 0.11 -0.55 8.46 7.48 3kt1A1 ARG 423 HA -0.70 0.08 0.72 -0.75 4.34 3.69 3kt1A1 ARG 423 HB2 -0.41 0.10 -0.17 -0.04 1.90 1.38 3kt1A1 ARG 423 HB3 -0.96 -0.04 -0.03 -0.04 1.80 0.73 3kt1A1 ARG 423 HG2 -0.72 -0.01 -0.06 -0.04 1.67 0.84 3kt1A1 ARG 423 HG3 -0.60 -0.05 0.07 -0.04 1.67 1.04 3kt1A1 ARG 423 HD2 -0.17 0.15 -0.25 -0.04 3.22 2.91 3kt1A1 ARG 423 HD3 -0.01 -0.03 -0.06 -0.04 3.22 3.08 3kt1A1 ASN 424 H -0.70 0.20 0.03 -0.55 8.53 7.52 3kt1A1 ASN 424 HA -0.49 0.17 0.80 -0.75 4.76 4.48 3kt1A1 ASN 424 HB2 -0.38 0.06 -0.11 -0.04 2.88 2.42 3kt1A1 ASN 424 HB3 -0.16 -0.08 0.14 -0.04 2.79 2.64 3kt1A1 ASN 424 HD21 0.07 0.23 0.19 -0.04 7.03 7.47 3kt1A1 ASN 424 HD22 0.12 0.14 0.06 -0.04 7.74 8.01 3kt1A1 PHE 425 H -0.28 0.25 0.02 -0.55 8.34 7.77 3kt1A1 PHE 425 HA -0.11 -0.01 0.50 -0.75 4.62 4.24 3kt1A1 PHE 425 HB2 -0.19 0.07 0.15 -0.04 3.15 3.13 3kt1A1 PHE 425 HB3 -0.14 0.03 -0.04 -0.04 3.06 2.87 3kt1A1 PHE 425 HD2 -0.26 -0.02 -0.22 -0.04 7.28 6.74 3kt1A1 PHE 425 HE2 -0.63 0.08 -0.09 -0.04 7.38 6.70 3kt1A1 PHE 425 HZ -0.77 0.02 -0.07 -0.04 7.32 6.46 3kt1A1 GLN 426 H 0.09 0.11 0.30 -0.55 8.47 8.43 3kt1A1 GLN 426 HA 0.26 0.22 0.93 -0.75 4.36 5.02 3kt1A1 GLN 426 HB2 0.11 -0.03 0.07 -0.04 2.15 2.26 3kt1A1 GLN 426 HB3 0.20 0.01 0.08 -0.04 2.02 2.28 3kt1A1 GLN 426 HG2 0.08 0.03 -0.33 -0.04 2.40 2.14 3kt1A1 GLN 426 HG3 0.11 0.01 -0.05 -0.04 2.39 2.42 3kt1A1 GLN 426 HE21 0.25 -0.14 -0.27 -0.04 6.97 6.77 3kt1A1 GLN 426 HE22 0.10 0.02 -0.44 -0.04 7.69 7.33 3kt1A1 THR 427 H 0.11 0.01 0.21 -0.55 8.28 8.06 3kt1A1 THR 427 HA 0.10 0.37 0.95 -0.75 4.39 5.06 3kt1A1 THR 427 HB 0.06 -0.02 0.20 -0.04 4.32 4.52 3kt1A1 THR 427 HG23 0.08 0.04 -0.11 -0.04 1.22 1.19 3kt1A1 GLU 428 H 0.05 0.32 0.20 -0.55 8.60 8.62 3kt1A1 GLU 428 HA 0.06 0.14 0.47 -0.75 4.29 4.21 3kt1A1 GLU 428 HB2 0.02 0.24 0.20 -0.04 2.09 2.50 3kt1A1 GLU 428 HB3 0.05 -0.06 0.10 -0.04 1.99 2.04 3kt1A1 GLU 428 HG2 0.12 -0.07 0.01 -0.04 2.34 2.36 3kt1A1 GLU 428 HG3 -0.02 0.09 0.01 -0.04 2.34 2.37 3kt1A1 ALA 429 H 0.06 0.11 -0.11 -0.55 8.40 7.92 3kt1A1 ALA 429 HA 0.06 0.09 0.39 -0.75 4.34 4.13 3kt1A1 ALA 429 HB3 0.05 0.02 0.06 -0.04 1.41 1.50 3kt1A1 ASP 430 H 0.09 0.04 -0.20 -0.55 8.40 7.78 3kt1A1 ASP 430 HA 0.08 0.06 0.41 -0.75 4.63 4.44 3kt1A1 ASP 430 HB2 0.19 0.09 0.20 -0.04 2.71 3.14 3kt1A1 ASP 430 HB3 0.18 0.09 0.01 -0.04 2.70 2.94 3kt1A1 ILE 431 H 0.10 0.31 -0.30 -0.55 8.25 7.81 3kt1A1 ILE 431 HA -0.19 0.07 0.46 -0.75 4.18 3.77 3kt1A1 ILE 431 HB 0.11 0.08 0.15 -0.04 1.89 2.19 3kt1A1 ILE 431 HG12 -0.88 0.02 -0.05 -0.04 1.49 0.54 3kt1A1 ILE 431 HG13 -0.06 -0.06 -0.02 -0.04 1.21 1.03 3kt1A1 ILE 431 HG23 0.12 0.01 -0.15 -0.04 0.93 0.87 3kt1A1 ILE 431 HD13 0.01 0.01 -0.09 -0.04 0.88 0.78 3kt1A1 LEU 432 H 0.08 0.60 0.05 -0.55 8.37 8.55 3kt1A1 LEU 432 HA 0.02 0.05 0.36 -0.75 4.35 4.03 3kt1A1 LEU 432 HB2 0.06 0.02 0.14 -0.04 1.64 1.81 3kt1A1 LEU 432 HB3 0.04 -0.04 -0.00 -0.04 1.64 1.60 3kt1A1 LEU 432 HG 0.12 0.15 0.00 -0.04 1.64 1.86 3kt1A1 LEU 432 HD13 0.06 -0.03 -0.06 -0.04 0.93 0.87 3kt1A1 LEU 432 HD23 0.07 0.00 -0.03 -0.04 0.89 0.90 3kt1A1 GLU 433 H 0.06 0.55 -0.21 -0.55 8.60 8.46 3kt1A1 GLU 433 HA 0.03 -0.01 0.44 -0.75 4.29 4.00 3kt1A1 GLU 433 HB2 0.04 0.04 0.10 -0.04 2.09 2.23 3kt1A1 GLU 433 HB3 0.06 0.14 0.08 -0.04 1.99 2.23 3kt1A1 GLU 433 HG2 0.02 0.02 -0.09 -0.04 2.34 2.25 3kt1A1 GLU 433 HG3 0.02 -0.05 0.02 -0.04 2.34 2.29 3kt1A1 ALA 434 H 0.12 0.37 -0.24 -0.55 8.40 8.10 3kt1A1 ALA 434 HA 0.08 0.05 0.35 -0.75 4.34 4.07 3kt1A1 ALA 434 HB3 0.23 0.03 0.08 -0.04 1.41 1.71 3kt1A1 LEU 435 H 0.05 0.39 -0.27 -0.55 8.37 7.99 3kt1A1 LEU 435 HA 0.01 0.04 0.38 -0.75 4.35 4.03 3kt1A1 LEU 435 HB2 -0.03 0.06 0.10 -0.04 1.64 1.73 3kt1A1 LEU 435 HB3 -0.07 -0.07 0.03 -0.04 1.64 1.48 3kt1A1 LEU 435 HG 0.00 0.13 0.02 -0.04 1.64 1.75 3kt1A1 LEU 435 HD13 -0.27 -0.01 -0.10 -0.04 0.93 0.51 3kt1A1 LEU 435 HD23 -0.14 0.05 0.02 -0.04 0.89 0.78 3kt1A1 ASN 436 H 0.02 0.42 -0.18 -0.55 8.53 8.25 3kt1A1 ASN 436 HA -0.00 0.06 0.73 -0.75 4.76 4.79 3kt1A1 ASN 436 HB2 0.01 0.01 0.10 -0.04 2.88 2.96 3kt1A1 ASN 436 HB3 0.01 0.04 0.09 -0.04 2.79 2.90 3kt1A1 ASN 436 HD21 0.00 -0.07 -0.00 -0.04 7.03 6.92 3kt1A1 ASN 436 HD22 0.01 0.00 -0.03 -0.04 7.74 7.68 3kt1A1 ASN 437 H 0.02 0.42 -0.35 -0.55 8.53 8.08 3kt1A1 ASN 437 HA 0.01 0.14 0.91 -0.75 4.76 5.06 3kt1A1 ASN 437 HB2 0.01 0.03 0.15 -0.04 2.88 3.03 3kt1A1 ASN 437 HB3 0.00 -0.07 0.06 -0.04 2.79 2.75 3kt1A1 ASN 437 HD21 0.00 -0.07 -0.08 -0.04 7.03 6.85 3kt1A1 ASN 437 HD22 -0.00 0.00 -0.03 -0.04 7.74 7.68 3kt1A1 ASN 438 H 0.01 0.14 -0.16 -0.55 8.53 7.97 3kt1A1 ASN 438 HA 0.03 0.10 0.54 -0.75 4.76 4.68 3kt1A1 ASN 438 HB2 0.00 0.08 0.10 -0.04 2.88 3.02 3kt1A1 ASN 438 HB3 0.00 -0.09 0.06 -0.04 2.79 2.73 3kt1A1 ASN 438 HD21 -0.00 -0.02 -0.06 -0.04 7.03 6.91 3kt1A1 ASN 438 HD22 -0.00 -0.08 -0.09 -0.04 7.74 7.53 3kt1A1 ASP 439 H 0.02 0.17 0.26 -0.55 8.40 8.30 3kt1A1 ASP 439 HA -0.00 0.14 0.72 -0.75 4.63 4.74 3kt1A1 ASP 439 HB2 -0.02 -0.05 0.18 -0.04 2.71 2.77 3kt1A1 ASP 439 HB3 -0.01 0.09 0.03 -0.04 2.70 2.76 3kt1A1 LEU 440 H -0.01 0.13 0.15 -0.55 8.37 8.09 3kt1A1 LEU 440 HA -0.01 0.24 0.87 -0.75 4.35 4.69 3kt1A1 LEU 440 HB2 0.00 -0.04 0.02 -0.04 1.64 1.59 3kt1A1 LEU 440 HB3 -0.00 0.06 0.10 -0.04 1.64 1.76 3kt1A1 LEU 440 HG 0.00 -0.05 -0.19 -0.04 1.64 1.36 3kt1A1 LEU 440 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.87 3kt1A1 LEU 440 HD23 0.00 0.03 -0.09 -0.04 0.89 0.79 3kt1A1 PRO 441 HA -0.18 0.05 0.00 -0.51 4.44 3.80 3kt1A1 PRO 441 HB2 -0.14 -0.10 0.08 -0.04 2.28 2.07 3kt1A1 PRO 441 HB3 -0.43 0.33 0.21 -0.04 2.02 2.08 3kt1A1 PRO 441 HG2 -0.01 0.01 0.15 -0.04 2.03 2.14 3kt1A1 PRO 441 HG3 -0.06 0.10 0.11 -0.04 2.03 2.14 3kt1A1 PRO 441 HD2 -0.01 0.06 0.21 -0.04 3.68 3.89 3kt1A1 PRO 441 HD3 -0.02 0.17 0.24 -0.04 3.65 4.00 3kt1A1 ASN 442 H -0.18 0.77 0.20 -0.55 8.53 8.78 3kt1A1 ASN 442 HA -0.02 0.08 0.47 -0.75 4.76 4.54 3kt1A1 ASN 442 HB2 0.13 0.18 0.01 -0.04 2.88 3.16 3kt1A1 ASN 442 HB3 0.27 -0.05 0.22 -0.04 2.79 3.18 3kt1A1 ASN 442 HD21 0.00 -0.03 0.05 -0.04 7.03 7.01 3kt1A1 ASN 442 HD22 0.12 0.14 0.07 -0.04 7.74 8.03 3kt1A1 PHE 443 H 0.09 0.24 0.06 -0.55 8.34 8.18 3kt1A1 PHE 443 HA 0.00 0.11 0.47 -0.75 4.62 4.45 3kt1A1 PHE 443 HB2 -0.00 0.01 0.09 -0.04 3.15 3.21 3kt1A1 PHE 443 HB3 -0.00 0.03 -0.01 -0.04 3.06 3.04 3kt1A1 PHE 443 HD2 -0.00 -0.04 -0.04 -0.04 7.28 7.16 3kt1A1 PHE 443 HE2 -0.00 0.02 -0.16 -0.04 7.38 7.19 3kt1A1 PHE 443 HZ 0.00 0.33 -0.09 -0.04 7.32 7.53 3kt1A1 GLN 444 H 0.05 0.13 -0.03 -0.55 8.47 8.07 3kt1A1 GLN 444 HA 0.01 0.10 0.42 -0.75 4.36 4.14 3kt1A1 GLN 444 HB2 -0.05 0.03 0.09 -0.04 2.15 2.18 3kt1A1 GLN 444 HB3 -0.24 0.01 0.06 -0.04 2.02 1.80 3kt1A1 GLN 444 HG2 -0.12 0.04 -0.01 -0.04 2.40 2.26 3kt1A1 GLN 444 HG3 -0.17 0.01 -0.12 -0.04 2.39 2.07 3kt1A1 GLN 444 HE21 0.01 0.03 -0.02 -0.04 6.97 6.95 3kt1A1 GLN 444 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.63 3kt1A1 PHE 445 H -0.03 0.10 -0.23 -0.55 8.34 7.64 3kt1A1 PHE 445 HA -0.02 0.06 0.50 -0.75 4.62 4.41 3kt1A1 PHE 445 HB2 -0.04 0.11 0.09 -0.04 3.15 3.28 3kt1A1 PHE 445 HB3 -0.04 0.05 -0.03 -0.04 3.06 3.00 3kt1A1 PHE 445 HD2 -0.02 0.01 0.04 -0.04 7.28 7.27 3kt1A1 PHE 445 HE2 -0.01 0.02 0.00 -0.04 7.38 7.35 3kt1A1 PHE 445 HZ -0.01 0.01 -0.00 -0.04 7.32 7.28 3kt1A1 THR 446 H 0.09 0.36 -0.21 -0.55 8.28 7.96 3kt1A1 THR 446 HA -0.01 0.05 0.47 -0.75 4.39 4.14 3kt1A1 THR 446 HB 0.04 0.07 0.22 -0.04 4.32 4.61 3kt1A1 THR 446 HG23 -0.06 -0.02 -0.05 -0.04 1.22 1.05 3kt1A1 LYS 447 H 0.05 0.71 0.00 -0.55 8.42 8.63 3kt1A1 LYS 447 HA -0.01 -0.01 0.46 -0.75 4.32 4.00 3kt1A1 LYS 447 HB2 0.05 0.09 0.14 -0.04 1.87 2.12 3kt1A1 LYS 447 HB3 0.02 0.13 0.16 -0.04 1.79 2.06 3kt1A1 LYS 447 HG2 0.02 -0.01 -0.07 -0.04 1.46 1.36 3kt1A1 LYS 447 HG3 0.02 -0.05 0.04 -0.04 1.46 1.43 3kt1A1 LYS 447 HD2 0.04 0.03 0.00 -0.04 1.69 1.72 3kt1A1 LYS 447 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.61 3kt1A1 LYS 447 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 3kt1A1 LYS 447 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 3kt1A1 ASP 448 H 0.03 0.63 -0.11 -0.55 8.40 8.40 3kt1A1 ASP 448 HA 0.01 -0.02 0.40 -0.75 4.63 4.27 3kt1A1 ASP 448 HB2 0.13 0.11 0.21 -0.04 2.71 3.12 3kt1A1 ASP 448 HB3 0.07 -0.04 -0.00 -0.04 2.70 2.69 3kt1A1 ALA 449 H 0.01 0.64 -0.10 -0.55 8.40 8.41 3kt1A1 ALA 449 HA -0.04 -0.02 0.37 -0.75 4.34 3.90 3kt1A1 ALA 449 HB3 -0.06 0.03 0.12 -0.04 1.41 1.46 3kt1A1 ILE 450 H -0.13 0.55 -0.18 -0.55 8.25 7.94 3kt1A1 ILE 450 HA -0.47 0.02 0.37 -0.75 4.18 3.35 3kt1A1 ILE 450 HB -0.16 0.20 0.17 -0.04 1.89 2.06 3kt1A1 ILE 450 HG12 -0.58 0.01 -0.01 -0.04 1.49 0.88 3kt1A1 ILE 450 HG13 -0.24 0.07 0.03 -0.04 1.21 1.02 3kt1A1 ILE 450 HG23 -0.51 -0.02 -0.13 -0.04 0.93 0.22 3kt1A1 ILE 450 HD13 -0.09 -0.04 -0.10 -0.04 0.88 0.61 3kt1A1 LYS 451 H -0.08 0.47 -0.18 -0.55 8.42 8.08 3kt1A1 LYS 451 HA -0.02 -0.05 0.38 -0.75 4.32 3.87 3kt1A1 LYS 451 HB2 -0.02 0.13 0.17 -0.04 1.87 2.10 3kt1A1 LYS 451 HB3 -0.01 0.03 -0.01 -0.04 1.79 1.76 3kt1A1 LYS 451 HG2 0.01 -0.02 -0.00 -0.04 1.46 1.41 3kt1A1 LYS 451 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 3kt1A1 LYS 451 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 3kt1A1 LYS 451 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.58 3kt1A1 LYS 451 HE2 0.02 -0.07 -0.04 -0.04 2.99 2.86 3kt1A1 LYS 451 HE3 -0.01 0.23 0.02 -0.04 2.99 3.18 3kt1A1 ILE 452 H -0.05 0.42 -0.16 -0.55 8.25 7.91 3kt1A1 ILE 452 HA -0.01 -0.00 0.41 -0.75 4.18 3.82 3kt1A1 ILE 452 HB -0.05 0.19 0.19 -0.04 1.89 2.19 3kt1A1 ILE 452 HG12 -0.02 0.17 0.04 -0.04 1.49 1.64 3kt1A1 ILE 452 HG13 -0.01 -0.05 0.01 -0.04 1.21 1.11 3kt1A1 ILE 452 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.75 3kt1A1 ILE 452 HD13 -0.00 -0.03 -0.04 -0.04 0.88 0.77 3kt1A1 ILE 453 H -0.10 0.45 -0.09 -0.55 8.25 7.97 3kt1A1 ILE 453 HA -0.00 0.09 0.30 -0.75 4.18 3.82 3kt1A1 ILE 453 HB -0.19 0.06 0.13 -0.04 1.89 1.84 3kt1A1 ILE 453 HG12 -0.04 -0.01 0.02 -0.04 1.49 1.42 3kt1A1 ILE 453 HG13 -0.07 -0.02 0.02 -0.04 1.21 1.10 3kt1A1 ILE 453 HG23 0.14 -0.00 -0.12 -0.04 0.93 0.91 3kt1A1 ILE 453 HD13 -0.12 -0.01 -0.04 -0.04 0.88 0.67 3kt1A1 SER 454 H -0.03 0.66 -0.10 -0.55 8.46 8.44 3kt1A1 SER 454 HA 0.25 0.07 0.27 -0.75 4.49 4.33 3kt1A1 SER 454 HB2 0.31 -0.14 0.04 -0.04 3.95 4.12 3kt1A1 SER 454 HB3 0.22 0.11 0.08 -0.04 3.93 4.30 3kt1A1 ASP 455 H 0.03 0.56 -0.31 -0.55 8.40 8.14 3kt1A1 ASP 455 HA 0.04 -0.05 0.53 -0.75 4.63 4.40 3kt1A1 ASP 455 HB2 0.02 0.25 0.10 -0.04 2.71 3.04 3kt1A1 ASP 455 HB3 0.02 -0.06 0.10 -0.04 2.70 2.72 3kt1A1 ALA 456 H 0.04 0.32 -0.67 -0.55 8.40 7.54 3kt1A1 ALA 456 HA 0.03 0.22 -0.12 -0.75 4.34 3.72 3kt1A1 ALA 456 HB3 0.01 0.03 0.07 -0.04 1.41 1.48 3kt1A1 SER 457 H 0.03 0.00 0.12 -0.55 8.46 8.06 3kt1A1 SER 457 HA 0.04 0.00 0.32 -0.75 4.49 4.09 3kt1A1 SER 457 HB2 0.08 0.07 0.10 -0.04 3.95 4.17 3kt1A1 SER 457 HB3 0.09 0.05 0.08 -0.04 3.93 4.10 3kt1A1 GLY 458 H 0.06 0.43 -0.06 -0.55 8.43 8.32 3kt1A1 GLY 458 HA2 0.03 0.04 0.42 -0.51 4.01 4.00 3kt1A1 GLY 458 HA3 0.03 0.04 0.24 -0.51 4.01 3.81 3kt1A1 ASN 459 H 0.04 0.13 0.11 -0.55 8.53 8.26 3kt1A1 ASN 459 HA 0.06 0.12 0.20 -0.75 4.76 4.39 3kt1A1 ASN 459 HB2 0.05 0.04 0.10 -0.04 2.88 3.03 3kt1A1 ASN 459 HB3 0.04 -0.02 0.22 -0.04 2.79 2.99 3kt1A1 ASN 459 HD21 0.15 -0.21 0.01 -0.04 7.03 6.93 3kt1A1 ASN 459 HD22 0.12 0.18 -0.08 -0.04 7.74 7.92 3kt1A1 SER 460 H 0.03 0.48 0.37 -0.55 8.46 8.79 3kt1A1 SER 460 HA 0.02 0.14 0.38 -0.75 4.49 4.27 3kt1A1 SER 460 HB2 0.01 -0.06 0.20 -0.04 3.95 4.05 3kt1A1 SER 460 HB3 0.02 0.10 0.05 -0.04 3.93 4.06 3kt1A1 ARG 461 H 0.01 0.16 0.19 -0.55 8.46 8.27 3kt1A1 ARG 461 HA 0.01 0.12 0.58 -0.75 4.34 4.30 3kt1A1 ARG 461 HB2 0.01 -0.02 0.15 -0.04 1.90 1.99 3kt1A1 ARG 461 HB3 0.00 0.11 0.09 -0.04 1.80 1.96 3kt1A1 ARG 461 HG2 0.00 0.04 0.05 -0.04 1.67 1.73 3kt1A1 ARG 461 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 3kt1A1 ARG 461 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 3kt1A1 ARG 461 HD3 0.01 -0.03 0.07 -0.04 3.22 3.22 3kt1A1 GLU 462 H 0.00 -0.07 -0.15 -0.55 8.60 7.83 3kt1A1 GLU 462 HA -0.00 0.37 0.70 -0.75 4.29 4.60 3kt1A1 GLU 462 HB2 0.00 -0.10 0.08 -0.04 2.09 2.04 3kt1A1 GLU 462 HB3 0.00 0.04 0.06 -0.04 1.99 2.05 3kt1A1 GLU 462 HG2 0.01 -0.01 0.05 -0.04 2.34 2.35 3kt1A1 GLU 462 HG3 0.01 0.25 0.07 -0.04 2.34 2.63 3kt1A1 ASN 463 H -0.01 -0.02 -0.20 -0.55 8.53 7.75 3kt1A1 ASN 463 HA -0.10 0.34 1.00 -0.75 4.76 5.24 3kt1A1 ASN 463 HB2 0.01 -0.09 0.06 -0.04 2.88 2.82 3kt1A1 ASN 463 HB3 0.00 0.02 0.11 -0.04 2.79 2.88 3kt1A1 ASN 463 HD21 0.01 0.01 -0.02 -0.04 7.03 7.00 3kt1A1 ASN 463 HD22 0.02 -0.02 0.00 -0.04 7.74 7.70 3kt1A1 ASN 464 H -0.03 0.19 -0.09 -0.55 8.53 8.05 3kt1A1 ASN 464 HA 0.08 0.05 0.40 -0.75 4.76 4.53 3kt1A1 ASN 464 HB2 0.07 -0.12 0.07 -0.04 2.88 2.85 3kt1A1 ASN 464 HB3 0.03 0.30 0.01 -0.04 2.79 3.09 3kt1A1 ASN 464 HD21 0.01 0.03 -0.02 -0.04 7.03 7.01 3kt1A1 ASN 464 HD22 0.01 0.31 0.14 -0.04 7.74 8.16 3kt1A1 PHE 465 H 0.30 0.14 0.09 -0.55 8.34 8.32 3kt1A1 PHE 465 HA 0.13 0.27 0.84 -0.75 4.62 5.10 3kt1A1 PHE 465 HB2 0.06 0.01 0.09 -0.04 3.15 3.26 3kt1A1 PHE 465 HB3 0.08 -0.12 0.20 -0.04 3.06 3.17 3kt1A1 PHE 465 HD2 0.09 -0.11 0.03 -0.04 7.28 7.25 3kt1A1 PHE 465 HE2 0.10 0.09 0.02 -0.04 7.38 7.55 3kt1A1 PHE 465 HZ 0.06 0.02 -0.01 -0.04 7.32 7.35 3kt1A1 ASP 466 H 0.10 0.24 -0.30 -0.55 8.40 7.89 3kt1A1 ASP 466 HA 0.10 0.05 0.37 -0.75 4.63 4.39 3kt1A1 ASP 466 HB2 0.04 0.08 0.04 -0.04 2.71 2.83 3kt1A1 ASP 466 HB3 0.04 0.02 -0.00 -0.04 2.70 2.72 3kt1A1 ALA 467 H 0.08 0.21 -0.19 -0.55 8.40 7.95 3kt1A1 ALA 467 HA 0.01 0.05 0.40 -0.75 4.34 4.04 3kt1A1 ALA 467 HB3 -0.02 0.08 -0.06 -0.04 1.41 1.37 3kt1A1 GLU 468 H 0.26 0.14 -0.25 -0.55 8.60 8.20 3kt1A1 GLU 468 HA 0.20 0.06 0.26 -0.75 4.29 4.05 3kt1A1 GLU 468 HB2 0.35 0.06 0.12 -0.04 2.09 2.58 3kt1A1 GLU 468 HB3 0.09 -0.01 -0.03 -0.04 1.99 2.01 3kt1A1 GLU 468 HG2 0.15 0.06 0.00 -0.04 2.34 2.51 3kt1A1 GLU 468 HG3 0.41 -0.01 -0.04 -0.04 2.34 2.66 3kt1A1 LEU 469 H 0.15 0.61 -0.12 -0.55 8.37 8.46 3kt1A1 LEU 469 HA 0.06 0.01 0.40 -0.75 4.35 4.07 3kt1A1 LEU 469 HB2 0.10 0.15 0.13 -0.04 1.64 1.99 3kt1A1 LEU 469 HB3 0.06 -0.01 -0.06 -0.04 1.64 1.60 3kt1A1 LEU 469 HG 0.05 -0.02 -0.02 -0.04 1.64 1.60 3kt1A1 LEU 469 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 3kt1A1 LEU 469 HD23 0.10 0.01 -0.12 -0.04 0.89 0.84 3kt1A1 ALA 470 H 0.08 0.54 -0.12 -0.55 8.40 8.35 3kt1A1 ALA 470 HA 0.07 -0.00 0.46 -0.75 4.34 4.11 3kt1A1 ALA 470 HB3 0.06 0.02 0.06 -0.04 1.41 1.52 3kt1A1 LEU 471 H 0.08 0.66 -0.13 -0.55 8.37 8.44 3kt1A1 LEU 471 HA 0.07 0.01 0.47 -0.75 4.35 4.15 3kt1A1 LEU 471 HB2 0.13 0.09 0.10 -0.04 1.64 1.93 3kt1A1 LEU 471 HB3 0.12 -0.04 -0.03 -0.04 1.64 1.66 3kt1A1 LEU 471 HG 0.08 0.02 0.02 -0.04 1.64 1.72 3kt1A1 LEU 471 HD13 0.33 -0.01 -0.15 -0.04 0.93 1.05 3kt1A1 LEU 471 HD23 0.14 -0.01 -0.05 -0.04 0.89 0.93 3kt1A1 ILE 472 H 0.04 0.60 -0.18 -0.55 8.25 8.16 3kt1A1 ILE 472 HA -0.10 0.03 0.47 -0.75 4.18 3.82 3kt1A1 ILE 472 HB 0.04 0.13 0.16 -0.04 1.89 2.18 3kt1A1 ILE 472 HG12 0.20 -0.08 -0.00 -0.04 1.49 1.57 3kt1A1 ILE 472 HG13 0.03 0.03 0.00 -0.04 1.21 1.23 3kt1A1 ILE 472 HG23 0.08 -0.02 -0.12 -0.04 0.93 0.82 3kt1A1 ILE 472 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.73 3kt1A1 ASP 473 H 0.03 0.58 -0.12 -0.55 8.40 8.34 3kt1A1 ASP 473 HA 0.01 -0.03 0.44 -0.75 4.63 4.30 3kt1A1 ASP 473 HB2 0.10 0.17 0.18 -0.04 2.71 3.12 3kt1A1 ASP 473 HB3 0.16 -0.05 -0.01 -0.04 2.70 2.77 3kt1A1 LEU 474 H 0.01 0.48 -0.30 -0.55 8.37 8.01 3kt1A1 LEU 474 HA -0.46 -0.00 0.48 -0.75 4.35 3.62 3kt1A1 LEU 474 HB2 0.07 0.00 0.08 -0.04 1.64 1.75 3kt1A1 LEU 474 HB3 0.01 0.25 0.17 -0.04 1.64 2.03 3kt1A1 LEU 474 HG 0.10 0.01 -0.26 -0.04 1.64 1.45 3kt1A1 LEU 474 HD13 0.04 -0.03 -0.04 -0.04 0.93 0.87 3kt1A1 LEU 474 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.84 3kt1A1 ALA 475 H -0.12 0.54 -0.10 -0.55 8.40 8.18 3kt1A1 ALA 475 HA -0.13 0.03 0.35 -0.75 4.34 3.83 3kt1A1 ALA 475 HB3 -0.55 0.02 0.04 -0.04 1.41 0.89 3kt1A1 VAL 476 H -0.20 0.73 -0.17 -0.55 8.24 8.06 3kt1A1 VAL 476 HA -0.11 -0.02 0.38 -0.75 4.13 3.62 3kt1A1 VAL 476 HB -0.03 0.14 0.15 -0.04 2.12 2.34 3kt1A1 VAL 476 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.82 3kt1A1 VAL 476 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.88 3kt1A1 PHE 477 H -0.10 0.59 -0.16 -0.55 8.34 8.12 3kt1A1 PHE 477 HA -0.08 -0.07 0.41 -0.75 4.62 4.13 3kt1A1 PHE 477 HB2 -0.71 -0.01 0.10 -0.04 3.15 2.49 3kt1A1 PHE 477 HB3 -0.88 0.17 0.17 -0.04 3.06 2.47 3kt1A1 PHE 477 HD2 -0.85 0.04 -0.09 -0.04 7.28 6.34 3kt1A1 PHE 477 HE2 -0.40 0.05 -0.07 -0.04 7.38 6.91 3kt1A1 PHE 477 HZ -0.09 0.02 0.03 -0.04 7.32 7.23 3kt1A1 HIS 478 H -0.11 0.52 -0.25 -0.55 8.41 8.03 3kt1A1 HIS 478 HA -0.79 0.01 0.50 -0.75 4.63 3.59 3kt1A1 HIS 478 HB2 -0.18 0.10 0.05 -0.04 3.26 3.19 3kt1A1 HIS 478 HB3 -0.16 -0.03 0.00 -0.04 3.20 2.97 3kt1A1 HIS 478 HD2 -0.12 0.16 -0.12 -0.04 6.97 6.84 3kt1A1 HIS 478 HE1 -0.14 -0.01 -0.12 -0.04 7.75 7.44 3kt1A1 LYS 479 H -0.05 0.34 -0.40 -0.55 8.42 7.77 3kt1A1 LYS 479 HA 0.15 0.08 0.62 -0.75 4.32 4.41 3kt1A1 LYS 479 HB2 0.04 -0.00 0.03 -0.04 1.87 1.90 3kt1A1 LYS 479 HB3 -0.00 0.09 0.16 -0.04 1.79 1.99 3kt1A1 LYS 479 HG2 0.08 -0.07 -0.08 -0.04 1.46 1.35 3kt1A1 LYS 479 HG3 0.12 -0.01 0.06 -0.04 1.46 1.59 3kt1A1 LYS 479 HD2 0.16 -0.02 -0.00 -0.04 1.69 1.79 3kt1A1 LYS 479 HD3 0.24 0.02 -0.03 -0.04 1.68 1.87 3kt1A1 LYS 479 HE2 0.17 -0.16 0.00 -0.04 2.99 2.96 3kt1A1 LYS 479 HE3 0.06 0.08 0.01 -0.04 2.99 3.09 3kt1A1 SER 480 H -0.07 0.37 -0.37 -0.55 8.46 7.84 3kt1A1 SER 480 HA -0.01 0.01 0.37 -0.75 4.49 4.11 3kt1A1 SER 480 HB2 -0.16 -0.13 0.11 -0.04 3.95 3.74 3kt1A1 SER 480 HB3 0.00 0.16 0.16 -0.04 3.93 4.22 3kt1A1 THR 481 H -0.04 0.12 0.17 -0.55 8.28 7.98 3kt1A1 THR 481 HA 0.11 0.15 0.42 -0.75 4.39 4.32 3kt1A1 THR 481 HB -0.11 -0.06 0.10 -0.04 4.32 4.21 3kt1A1 THR 481 HG23 -0.21 0.01 -0.07 -0.04 1.22 0.90 3kt1A1 ILE 482 H -0.19 0.06 -0.14 -0.55 8.25 7.43 3kt1A1 ILE 482 HA -0.12 0.09 0.34 -0.75 4.18 3.73 3kt1A1 ILE 482 HB -0.29 0.01 0.06 -0.04 1.89 1.63 3kt1A1 ILE 482 HG12 -0.18 0.01 0.02 -0.04 1.49 1.29 3kt1A1 ILE 482 HG13 -0.26 -0.07 0.02 -0.04 1.21 0.86 3kt1A1 ILE 482 HG23 0.00 0.02 -0.09 -0.04 0.93 0.83 3kt1A1 ILE 482 HD13 -0.37 0.01 0.01 -0.04 0.88 0.49 3kt1A1 PHE 483 H -0.05 0.13 -0.23 -0.55 8.34 7.63 3kt1A1 PHE 483 HA -0.15 0.01 0.37 -0.75 4.62 4.09 3kt1A1 PHE 483 HB2 -0.96 0.00 0.06 -0.04 3.15 2.21 3kt1A1 PHE 483 HB3 -0.32 0.19 0.06 -0.04 3.06 2.95 3kt1A1 PHE 483 HD2 -0.02 0.09 -0.10 -0.04 7.28 7.20 3kt1A1 PHE 483 HE2 0.35 0.01 -0.10 -0.04 7.38 7.61 3kt1A1 PHE 483 HZ 0.14 0.01 -0.10 -0.04 7.32 7.32 3kt1A1 LYS 484 H 0.00 0.39 -0.35 -0.55 8.42 7.91 3kt1A1 LYS 484 HA -0.56 0.04 0.44 -0.75 4.32 3.49 3kt1A1 LYS 484 HB2 0.11 0.07 0.08 -0.04 1.87 2.09 3kt1A1 LYS 484 HB3 -0.64 -0.01 -0.03 -0.04 1.79 1.06 3kt1A1 LYS 484 HG2 -0.28 -0.03 -0.01 -0.04 1.46 1.10 3kt1A1 LYS 484 HG3 0.18 0.09 -0.07 -0.04 1.46 1.63 3kt1A1 LYS 484 HD2 0.23 -0.08 -0.10 -0.04 1.69 1.70 3kt1A1 LYS 484 HD3 0.33 -0.01 -0.10 -0.04 1.68 1.86 3kt1A1 LYS 484 HE2 0.24 0.12 -0.33 -0.04 2.99 2.98 3kt1A1 LYS 484 HE3 0.20 -0.08 -0.34 -0.04 2.99 2.73 3kt1A1 LYS 485 H -0.02 0.41 -0.16 -0.55 8.42 8.10 3kt1A1 LYS 485 HA -0.04 0.08 0.57 -0.75 4.32 4.18 3kt1A1 LYS 485 HB2 -0.06 0.12 0.20 -0.04 1.87 2.09 3kt1A1 LYS 485 HB3 -0.04 -0.02 -0.04 -0.04 1.79 1.65 3kt1A1 LYS 485 HG2 0.24 0.06 -0.08 -0.04 1.46 1.64 3kt1A1 LYS 485 HG3 0.15 0.08 -0.04 -0.04 1.46 1.61 3kt1A1 LYS 485 HD2 -0.40 -0.08 -0.06 -0.04 1.69 1.10 3kt1A1 LYS 485 HD3 -0.15 -0.11 -0.01 -0.04 1.68 1.37 3kt1A1 LYS 485 HE2 -0.02 0.01 0.03 -0.04 2.99 2.97 3kt1A1 LYS 485 HE3 0.08 0.19 0.01 -0.04 2.99 3.22 3kt1A1 TYR 486 H -0.15 0.47 -0.13 -0.55 8.29 7.93 3kt1A1 TYR 486 HA -0.22 0.02 0.42 -0.75 4.56 4.02 3kt1A1 TYR 486 HB2 -0.19 -0.08 0.07 -0.04 3.06 2.81 3kt1A1 TYR 486 HB3 -0.45 0.18 0.19 -0.04 2.98 2.87 3kt1A1 TYR 486 HD2 -0.20 -0.00 -0.07 -0.04 7.15 6.84 3kt1A1 TYR 486 HE2 0.19 0.04 -0.03 -0.04 6.85 7.00 3kt1A1 LEU 487 H -0.67 0.54 -0.11 -0.55 8.37 7.58 3kt1A1 LEU 487 HA -0.63 -0.01 0.37 -0.75 4.35 3.34 3kt1A1 LEU 487 HB2 -0.97 0.07 0.14 -0.04 1.64 0.83 3kt1A1 LEU 487 HB3 -0.78 0.13 0.02 -0.04 1.64 0.98 3kt1A1 LEU 487 HG -0.68 -0.04 -0.07 -0.04 1.64 0.81 3kt1A1 LEU 487 HD13 -1.66 -0.00 -0.12 -0.04 0.93 -0.89 3kt1A1 LEU 487 HD23 -0.46 -0.01 -0.09 -0.04 0.89 0.28 3kt1A1 ALA 488 H -0.52 0.49 -0.20 -0.55 8.40 7.62 3kt1A1 ALA 488 HA -0.36 0.15 0.53 -0.75 4.34 3.90 3kt1A1 ALA 488 HB3 -0.32 -0.00 0.13 -0.04 1.41 1.17 3kt1A1 LEU 489 H -0.27 0.51 -0.21 -0.55 8.37 7.85 3kt1A1 LEU 489 HA -0.13 0.09 0.39 -0.75 4.35 3.94 3kt1A1 LEU 489 HB2 -0.16 0.08 0.12 -0.04 1.64 1.64 3kt1A1 LEU 489 HB3 -0.25 0.06 0.05 -0.04 1.64 1.45 3kt1A1 LEU 489 HG -0.04 -0.04 -0.13 -0.04 1.64 1.39 3kt1A1 LEU 489 HD13 0.06 -0.04 -0.10 -0.04 0.93 0.81 3kt1A1 LEU 489 HD23 -0.02 0.03 -0.07 -0.04 0.89 0.79 3kt1A1 LEU 490 H -0.46 0.50 -0.17 -0.55 8.37 7.69 3kt1A1 LEU 490 HA -0.22 -0.00 0.34 -0.75 4.35 3.71 3kt1A1 LEU 490 HB2 -0.47 0.11 0.08 -0.04 1.64 1.31 3kt1A1 LEU 490 HB3 -0.30 -0.08 -0.06 -0.04 1.64 1.16 3kt1A1 LEU 490 HG -1.08 0.21 0.00 -0.04 1.64 0.73 3kt1A1 LEU 490 HD13 -0.23 -0.04 -0.07 -0.04 0.93 0.55 3kt1A1 LEU 490 HD23 -0.27 -0.02 -0.02 -0.04 0.89 0.54 3kt1A1 THR 491 H -0.37 0.31 -0.33 -0.55 8.28 7.34 3kt1A1 THR 491 HA -0.60 0.14 0.44 -0.75 4.39 3.61 3kt1A1 THR 491 HB -0.56 -0.05 -0.07 -0.04 4.32 3.60 3kt1A1 THR 491 HG23 -1.10 -0.02 -0.16 -0.04 1.22 -0.11 3kt1A1 SER 492 H -0.18 0.54 -0.03 -0.55 8.46 8.25 3kt1A1 SER 492 HA -0.08 0.09 0.30 -0.75 4.49 4.04 3kt1A1 SER 492 HB2 0.02 0.13 0.07 -0.04 3.95 4.13 3kt1A1 SER 492 HB3 -0.01 -0.01 0.26 -0.04 3.93 4.13 3kt1A1 LEU 493 H -0.18 0.05 -0.28 -0.55 8.37 7.42 3kt1A1 LEU 493 HA -0.04 0.27 0.76 -0.75 4.35 4.58 3kt1A1 LEU 493 HB2 -0.14 -0.05 -0.15 -0.04 1.64 1.26 3kt1A1 LEU 493 HB3 -0.09 -0.10 -0.25 -0.04 1.64 1.16 3kt1A1 LEU 493 HG 0.03 -0.11 -0.21 -0.04 1.64 1.31 3kt1A1 LEU 493 HD13 0.05 0.06 -0.21 -0.04 0.93 0.79 3kt1A1 LEU 493 HD23 0.16 -0.01 -0.17 -0.04 0.89 0.84 3kt1A1 CYS 494 H -0.04 0.81 0.16 -0.55 8.50 8.88 3kt1A1 CYS 494 HA -0.20 0.20 0.80 -0.75 4.58 4.63 3kt1A1 CYS 494 HB2 0.02 -0.09 0.01 -0.04 2.97 2.87 3kt1A1 CYS 494 HB3 0.10 -0.03 -0.09 -0.04 2.97 2.91 3kt1A1 PRO 495 HA -0.04 0.21 0.63 -0.51 4.44 4.73 3kt1A1 PRO 495 HB2 -0.29 -0.07 0.02 -0.04 2.28 1.91 3kt1A1 PRO 495 HB3 -0.27 0.07 0.09 -0.04 2.02 1.87 3kt1A1 PRO 495 HG2 -0.85 0.03 0.06 -0.04 2.03 1.23 3kt1A1 PRO 495 HG3 -0.66 0.05 -0.05 -0.04 2.03 1.33 3kt1A1 PRO 495 HD2 -1.06 0.03 0.19 -0.04 3.68 2.80 3kt1A1 PRO 495 HD3 -0.50 0.46 0.19 -0.04 3.65 3.76 3kt1A1 VAL 496 H 0.11 0.71 0.36 -0.55 8.24 8.87 3kt1A1 VAL 496 HA 0.15 0.17 0.96 -0.75 4.13 4.66 3kt1A1 VAL 496 HB 0.09 -0.07 0.13 -0.04 2.12 2.23 3kt1A1 VAL 496 HG13 0.09 0.03 -0.19 -0.04 0.97 0.86 3kt1A1 VAL 496 HG23 0.09 0.01 -0.24 -0.04 0.95 0.76 3kt1A1 SER 497 H 0.20 0.33 0.26 -0.55 8.46 8.71 3kt1A1 SER 497 HA 0.13 0.16 0.70 -0.75 4.49 4.72 3kt1A1 SER 497 HB2 0.07 0.08 -0.25 -0.04 3.95 3.81 3kt1A1 SER 497 HB3 0.09 0.04 -0.31 -0.04 3.93 3.71 3kt1A1 GLU 498 H 0.09 0.61 0.34 -0.55 8.60 9.10 3kt1A1 GLU 498 HA -0.10 0.38 0.91 -0.75 4.29 4.73 3kt1A1 GLU 498 HB2 0.03 0.03 0.06 -0.04 2.09 2.17 3kt1A1 GLU 498 HB3 0.35 -0.00 -0.23 -0.04 1.99 2.07 3kt1A1 GLU 498 HG2 0.12 -0.01 0.03 -0.04 2.34 2.44 3kt1A1 GLU 498 HG3 0.08 -0.04 -0.21 -0.04 2.34 2.14 3kt1A1 GLN 499 H -0.33 0.59 0.38 -0.55 8.47 8.56 3kt1A1 GLN 499 HA -0.03 0.06 0.47 -0.75 4.36 4.10 3kt1A1 GLN 499 HB2 -0.07 0.20 0.26 -0.04 2.15 2.50 3kt1A1 GLN 499 HB3 -0.14 -0.07 0.10 -0.04 2.02 1.87 3kt1A1 GLN 499 HG2 -0.07 -0.05 -0.33 -0.04 2.40 1.91 3kt1A1 GLN 499 HG3 -0.02 -0.01 0.08 -0.04 2.39 2.40 3kt1A1 GLN 499 HE21 -0.07 0.41 0.11 -0.04 6.97 7.38 3kt1A1 GLN 499 HE22 -0.03 -0.09 0.03 -0.04 7.69 7.56 3kt1A1 ILE 500 H 0.06 0.20 0.15 -0.55 8.25 8.11 3kt1A1 ILE 500 HA -0.11 0.38 1.17 -0.75 4.18 4.87 3kt1A1 ILE 500 HB 0.11 -0.06 0.07 -0.04 1.89 1.97 3kt1A1 ILE 500 HG12 -0.10 0.06 -0.11 -0.04 1.49 1.30 3kt1A1 ILE 500 HG13 -0.01 -0.14 -0.29 -0.04 1.21 0.73 3kt1A1 ILE 500 HG23 -0.10 0.01 -0.12 -0.04 0.93 0.67 3kt1A1 ILE 500 HD13 0.05 0.02 -0.19 -0.04 0.88 0.72 3kt1A1 LEU 501 H -0.03 0.77 0.37 -0.55 8.37 8.94 3kt1A1 LEU 501 HA 0.17 0.27 0.99 -0.75 4.35 5.02 3kt1A1 LEU 501 HB2 -0.01 0.02 0.02 -0.04 1.64 1.62 3kt1A1 LEU 501 HB3 0.07 -0.03 -0.18 -0.04 1.64 1.47 3kt1A1 LEU 501 HG 0.05 -0.01 -0.12 -0.04 1.64 1.52 3kt1A1 LEU 501 HD13 0.08 0.00 -0.08 -0.04 0.93 0.90 3kt1A1 LEU 501 HD23 -0.08 0.01 -0.16 -0.04 0.89 0.61 3kt1A1 ILE 502 H 0.16 0.57 0.37 -0.55 8.25 8.79 3kt1A1 ILE 502 HA 0.12 0.22 1.11 -0.75 4.18 4.88 3kt1A1 ILE 502 HB 0.03 -0.10 0.20 -0.04 1.89 1.97 3kt1A1 ILE 502 HG12 0.05 0.05 -0.02 -0.04 1.49 1.53 3kt1A1 ILE 502 HG13 0.04 -0.03 -0.20 -0.04 1.21 0.98 3kt1A1 ILE 502 HG23 0.29 0.01 -0.08 -0.04 0.93 1.11 3kt1A1 ILE 502 HD13 0.00 -0.02 -0.20 -0.04 0.88 0.62 3kt1A1 ARG 503 H 0.18 0.74 0.34 -0.55 8.46 9.18 3kt1A1 ARG 503 HA 0.24 0.34 1.19 -0.75 4.34 5.35 3kt1A1 ARG 503 HB2 0.05 -0.09 -0.04 -0.04 1.90 1.77 3kt1A1 ARG 503 HB3 -0.45 0.08 -0.07 -0.04 1.80 1.32 3kt1A1 ARG 503 HG2 0.04 0.08 -0.27 -0.04 1.67 1.48 3kt1A1 ARG 503 HG3 0.02 -0.10 -0.41 -0.04 1.67 1.14 3kt1A1 ARG 503 HD2 -0.74 0.06 -0.18 -0.04 3.22 2.32 3kt1A1 ARG 503 HD3 -0.16 0.00 -0.18 -0.04 3.22 2.84 3kt1A1 ARG 504 H -0.08 0.72 0.30 -0.55 8.46 8.85 3kt1A1 ARG 504 HA -0.49 0.27 0.89 -0.75 4.34 4.25 3kt1A1 ARG 504 HB2 -0.95 -0.04 -0.05 -0.04 1.90 0.81 3kt1A1 ARG 504 HB3 -0.81 -0.06 0.06 -0.04 1.80 0.95 3kt1A1 ARG 504 HG2 -1.57 0.06 -0.07 -0.04 1.67 0.04 3kt1A1 ARG 504 HG3 -3.13 -0.03 -0.07 -0.04 1.67 -1.60 3kt1A1 ARG 504 HD2 -0.69 -0.03 -0.18 -0.04 3.22 2.28 3kt1A1 ARG 504 HD3 -0.69 -0.02 -0.14 -0.04 3.22 2.33 3kt1A1 PHE 505 H -0.03 0.79 0.20 -0.55 8.34 8.74 3kt1A1 PHE 505 HA -0.14 0.09 0.99 -0.75 4.62 4.80 3kt1A1 PHE 505 HB2 -0.14 -0.08 0.23 -0.04 3.15 3.11 3kt1A1 PHE 505 HB3 -0.11 0.09 -0.01 -0.04 3.06 2.98 3kt1A1 PHE 505 HD2 -0.13 0.08 -0.23 -0.04 7.28 6.97 3kt1A1 PHE 505 HE2 -0.26 -0.01 -0.28 -0.04 7.38 6.79 3kt1A1 PHE 505 HZ -0.55 -0.01 -0.19 -0.04 7.32 6.53 3kt1A1 ARG 506 H -0.22 0.14 0.06 -0.55 8.46 7.89 3kt1A1 ARG 506 HA -0.17 0.08 0.40 -0.75 4.34 3.90 3kt1A1 ARG 506 HB2 -0.45 -0.07 0.01 -0.04 1.90 1.35 3kt1A1 ARG 506 HB3 -0.50 0.17 -0.07 -0.04 1.80 1.36 3kt1A1 ARG 506 HG2 -0.37 0.03 -0.07 -0.04 1.67 1.22 3kt1A1 ARG 506 HG3 -0.41 -0.11 -0.08 -0.04 1.67 1.03 3kt1A1 ARG 506 HD2 -0.89 0.10 -0.06 -0.04 3.22 2.33 3kt1A1 ARG 506 HD3 -0.45 0.03 -0.04 -0.04 3.22 2.72 3kt1A1 PRO 507 HA -0.24 0.10 0.28 -0.51 4.44 4.07 3kt1A1 PRO 507 HB2 -0.02 -0.02 0.04 -0.04 2.28 2.25 3kt1A1 PRO 507 HB3 -0.04 0.21 0.02 -0.04 2.02 2.17 3kt1A1 PRO 507 HG2 0.09 0.05 -0.16 -0.04 2.03 1.97 3kt1A1 PRO 507 HG3 0.06 0.14 -0.25 -0.04 2.03 1.94 3kt1A1 PRO 507 HD2 0.04 0.07 0.10 -0.04 3.68 3.84 3kt1A1 PRO 507 HD3 0.02 0.06 0.09 -0.04 3.65 3.78 3kt1A1 GLY 508 H -0.63 0.92 0.17 -0.55 8.43 8.35 3kt1A1 GLY 508 HA2 -0.71 -0.09 0.32 -0.51 4.01 3.02 3kt1A1 GLY 508 HA3 -2.66 0.06 0.44 -0.51 4.01 1.34 3kt1A1 MET 509 H -0.35 0.25 -0.11 -0.55 8.47 7.72 3kt1A1 MET 509 HA 0.07 0.18 0.92 -0.75 4.52 4.94 3kt1A1 MET 509 HB2 -0.29 -0.04 -0.04 -0.04 2.15 1.74 3kt1A1 MET 509 HB3 -0.13 -0.06 -0.10 -0.04 2.03 1.70 3kt1A1 MET 509 HG2 -0.30 0.05 -0.54 -0.04 2.63 1.80 3kt1A1 MET 509 HG3 -0.85 -0.04 -0.17 -0.04 2.56 1.46 3kt1A1 MET 509 HE3 -0.14 -0.04 -0.17 -0.04 2.10 1.70 3kt1A1 ASP 510 H -0.09 0.30 0.23 -0.55 8.40 8.30 3kt1A1 ASP 510 HA 0.19 0.29 0.53 -0.75 4.63 4.88 3kt1A1 ASP 510 HB2 0.06 -0.13 0.17 -0.04 2.71 2.76 3kt1A1 ASP 510 HB3 0.09 0.15 0.28 -0.04 2.70 3.17 3kt1A1 PHE 511 H 0.10 0.83 0.48 -0.55 8.34 9.19 3kt1A1 PHE 511 HA 0.15 0.12 0.53 -0.75 4.62 4.67 3kt1A1 PHE 511 HB2 0.15 0.07 0.10 -0.04 3.15 3.43 3kt1A1 PHE 511 HB3 0.25 -0.01 -0.28 -0.04 3.06 2.97 3kt1A1 PHE 511 HD2 0.13 0.09 -0.28 -0.04 7.28 7.17 3kt1A1 PHE 511 HE2 0.04 0.06 -0.29 -0.04 7.38 7.14 3kt1A1 PHE 511 HZ -0.00 0.44 -0.13 -0.04 7.32 7.58 3kt1A1 THR 512 H 0.23 0.56 0.29 -0.55 8.28 8.81 3kt1A1 THR 512 HA -0.02 0.20 0.40 -0.75 4.39 4.22 3kt1A1 THR 512 HB 0.07 0.11 0.20 -0.04 4.32 4.65 3kt1A1 THR 512 HG23 0.16 -0.00 -0.11 -0.04 1.22 1.23 3kt1A1 LEU 513 H 0.08 0.35 0.19 -0.55 8.37 8.44 3kt1A1 LEU 513 HA -0.14 0.07 0.82 -0.75 4.35 4.34 3kt1A1 LEU 513 HB2 0.05 0.23 0.04 -0.04 1.64 1.92 3kt1A1 LEU 513 HB3 -0.05 0.01 -0.05 -0.04 1.64 1.51 3kt1A1 LEU 513 HG -0.07 -0.14 -0.09 -0.04 1.64 1.30 3kt1A1 LEU 513 HD13 0.11 -0.02 -0.37 -0.04 0.93 0.61 3kt1A1 LEU 513 HD23 0.11 0.02 -0.23 -0.04 0.89 0.75 3kt1A1 ALA 514 H -0.28 0.00 0.08 -0.55 8.40 7.66 3kt1A1 ALA 514 HA 0.14 0.20 0.19 -0.75 4.34 4.11 3kt1A1 ALA 514 HB3 -0.05 -0.03 0.03 -0.04 1.41 1.32 3kt1A1 THR 515 H 0.02 0.50 0.45 -0.55 8.28 8.70 3kt1A1 THR 515 HA -0.02 0.11 0.88 -0.75 4.39 4.61 3kt1A1 THR 515 HB -0.05 0.03 0.13 -0.04 4.32 4.39 3kt1A1 THR 515 HG23 -0.04 0.03 -0.18 -0.04 1.22 0.99 3kt1A1 LYS 516 H -0.03 0.10 0.16 -0.55 8.42 8.09 3kt1A1 LYS 516 HA -0.03 0.32 0.87 -0.75 4.32 4.73 3kt1A1 LYS 516 HB2 -0.04 -0.06 0.11 -0.04 1.87 1.84 3kt1A1 LYS 516 HB3 -0.05 0.08 0.15 -0.04 1.79 1.93 3kt1A1 LYS 516 HG2 0.01 0.10 -0.03 -0.04 1.46 1.49 3kt1A1 LYS 516 HG3 -0.00 -0.14 -0.09 -0.04 1.46 1.18 3kt1A1 LYS 516 HD2 -0.00 -0.06 0.05 -0.04 1.69 1.64 3kt1A1 LYS 516 HD3 0.02 0.17 0.11 -0.04 1.68 1.94 3kt1A1 LYS 516 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.88 3kt1A1 LYS 516 HE3 0.01 -0.06 0.00 -0.04 2.99 2.91 3kt1A1 CYS 517 H -0.10 0.17 0.11 -0.55 8.50 8.14 3kt1A1 CYS 517 HA -0.14 0.06 0.44 -0.75 4.58 4.19 3kt1A1 CYS 517 HB2 -0.27 -0.02 -0.03 -0.04 2.97 2.62 3kt1A1 CYS 517 HB3 -0.13 0.05 0.04 -0.04 2.97 2.89 3kt1A1 ARG 518 H -0.21 0.17 0.08 -0.55 8.46 7.95 3kt1A1 ARG 518 HA -0.23 0.16 0.90 -0.75 4.34 4.42 3kt1A1 ARG 518 HB2 -0.11 0.04 -0.02 -0.04 1.90 1.77 3kt1A1 ARG 518 HB3 -0.10 0.05 0.10 -0.04 1.80 1.81 3kt1A1 ARG 518 HG2 -0.03 0.08 0.06 -0.04 1.67 1.74 3kt1A1 ARG 518 HG3 -0.05 -0.02 0.05 -0.04 1.67 1.60 3kt1A1 ARG 518 HD2 -0.06 0.09 -0.04 -0.04 3.22 3.17 3kt1A1 ARG 518 HD3 -0.03 -0.04 -0.00 -0.04 3.22 3.11 3kt1A1 PHE 519 H -0.14 0.14 0.01 -0.55 8.34 7.81 3kt1A1 PHE 519 HA 0.01 0.12 0.65 -0.75 4.62 4.64 3kt1A1 PHE 519 HB2 0.00 -0.03 -0.09 -0.04 3.15 2.98 3kt1A1 PHE 519 HB3 0.01 0.04 -0.04 -0.04 3.06 3.02 3kt1A1 PHE 519 HD2 0.01 0.02 -0.10 -0.04 7.28 7.17 3kt1A1 PHE 519 HE2 0.01 -0.04 -0.26 -0.04 7.38 7.05 3kt1A1 PHE 519 HZ 0.01 -0.03 -0.18 -0.04 7.32 7.07 3kt1A1 ASN 520 H 0.15 0.17 0.10 -0.55 8.53 8.40 3kt1A1 ASN 520 HA 0.05 0.22 0.89 -0.75 4.76 5.17 3kt1A1 ASN 520 HB2 0.04 0.12 0.09 -0.04 2.88 3.09 3kt1A1 ASN 520 HB3 0.06 -0.06 0.15 -0.04 2.79 2.90 3kt1A1 ASN 520 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 3kt1A1 ASN 520 HD22 0.02 0.08 0.04 -0.04 7.74 7.84 3kt1A1 GLU 521 H 0.04 0.29 0.10 -0.55 8.60 8.49 3kt1A1 GLU 521 HA 0.03 0.10 0.39 -0.75 4.29 4.06 3kt1A1 GLU 521 HB2 0.01 0.02 0.10 -0.04 2.09 2.18 3kt1A1 GLU 521 HB3 0.03 0.08 0.07 -0.04 1.99 2.13 3kt1A1 GLU 521 HG2 0.01 -0.04 -0.03 -0.04 2.34 2.24 3kt1A1 GLU 521 HG3 0.01 0.05 0.00 -0.04 2.34 2.35 3kt1A1 LEU 522 H 0.02 0.06 -0.38 -0.55 8.37 7.53 3kt1A1 LEU 522 HA 0.01 0.13 0.54 -0.75 4.35 4.27 3kt1A1 LEU 522 HB2 0.02 -0.01 0.07 -0.04 1.64 1.67 3kt1A1 LEU 522 HB3 0.02 0.03 -0.05 -0.04 1.64 1.60 3kt1A1 LEU 522 HG 0.02 0.01 0.07 -0.04 1.64 1.69 3kt1A1 LEU 522 HD13 0.01 0.01 0.03 -0.04 0.93 0.93 3kt1A1 LEU 522 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 3kt1A1 LEU 523 H 0.03 0.44 -0.27 -0.55 8.37 8.03 3kt1A1 LEU 523 HA 0.02 0.15 0.78 -0.75 4.35 4.55 3kt1A1 LEU 523 HB2 0.05 0.10 0.07 -0.04 1.64 1.83 3kt1A1 LEU 523 HB3 0.04 0.02 0.13 -0.04 1.64 1.79 3kt1A1 LEU 523 HG 0.04 0.03 -0.08 -0.04 1.64 1.59 3kt1A1 LEU 523 HD13 0.04 -0.05 -0.12 -0.04 0.93 0.76 3kt1A1 LEU 523 HD23 0.06 0.00 -0.04 -0.04 0.89 0.88 3kt1A1 LYS 524 H 0.01 0.16 -0.35 -0.55 8.42 7.68 3kt1A1 LYS 524 HA -0.05 0.13 0.30 -0.75 4.32 3.95 3kt1A1 LYS 524 HB2 -0.01 -0.08 0.09 -0.04 1.87 1.83 3kt1A1 LYS 524 HB3 -0.01 0.07 0.06 -0.04 1.79 1.87 3kt1A1 LYS 524 HG2 -0.04 -0.03 -0.02 -0.04 1.46 1.33 3kt1A1 LYS 524 HG3 -0.05 0.02 -0.10 -0.04 1.46 1.29 3kt1A1 LYS 524 HD2 -0.15 0.08 0.05 -0.04 1.69 1.62 3kt1A1 LYS 524 HD3 -0.13 -0.04 -0.05 -0.04 1.68 1.42 3kt1A1 LYS 524 HE2 -0.25 -0.01 -0.01 -0.04 2.99 2.69 3kt1A1 LYS 524 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.83 3kt1A1 SER 525 H -0.00 0.09 -0.30 -0.55 8.46 7.70 3kt1A1 SER 525 HA -0.02 0.15 0.45 -0.75 4.49 4.32 3kt1A1 SER 525 HB2 -0.00 0.01 -0.04 -0.04 3.95 3.88 3kt1A1 SER 525 HB3 -0.00 -0.02 0.07 -0.04 3.93 3.94 3kt1A1 ASN 526 H -0.00 0.21 -0.42 -0.55 8.53 7.77 3kt1A1 ASN 526 HA 0.00 0.06 0.62 -0.75 4.76 4.70 3kt1A1 ASN 526 HB2 0.02 -0.02 0.11 -0.04 2.88 2.95 3kt1A1 ASN 526 HB3 0.01 0.14 0.17 -0.04 2.79 3.07 3kt1A1 ASN 526 HD21 0.03 -0.02 0.01 -0.04 7.03 7.00 3kt1A1 ASN 526 HD22 0.03 0.03 0.03 -0.04 7.74 7.79 3kt1A1 PRO 527 HA -0.01 0.22 0.38 -0.51 4.44 4.51 3kt1A1 PRO 527 HB2 -0.01 0.00 0.01 -0.04 2.28 2.24 3kt1A1 PRO 527 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 3kt1A1 PRO 527 HG2 -0.00 -0.03 0.06 -0.04 2.03 2.02 3kt1A1 PRO 527 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 3kt1A1 PRO 527 HD2 0.00 -0.03 0.24 -0.04 3.68 3.85 3kt1A1 PRO 527 HD3 -0.00 0.32 0.36 -0.04 3.65 4.29 3kt1A1 ASP 528 H 0.01 0.05 -0.15 -0.55 8.40 7.76 3kt1A1 ASP 528 HA 0.00 0.10 0.51 -0.75 4.63 4.49 3kt1A1 ASP 528 HB2 0.02 0.01 0.01 -0.04 2.71 2.71 3kt1A1 ASP 528 HB3 0.02 -0.09 0.06 -0.04 2.70 2.64 3kt1A1 ILE 529 H 0.01 0.11 -0.38 -0.55 8.25 7.43 3kt1A1 ILE 529 HA 0.03 0.00 0.53 -0.75 4.18 3.98 3kt1A1 ILE 529 HB 0.01 0.22 0.13 -0.04 1.89 2.20 3kt1A1 ILE 529 HG12 0.04 -0.02 -0.13 -0.04 1.49 1.34 3kt1A1 ILE 529 HG13 0.03 -0.15 -0.02 -0.04 1.21 1.03 3kt1A1 ILE 529 HG23 0.04 0.02 -0.11 -0.04 0.93 0.85 3kt1A1 ILE 529 HD13 0.05 0.00 0.01 -0.04 0.88 0.90 3kt1A1 ILE 530 H 0.03 0.30 0.45 -0.55 8.25 8.48 3kt1A1 ILE 530 HA 0.00 0.01 0.43 -0.75 4.18 3.87 3kt1A1 ILE 530 HB 0.06 0.03 0.08 -0.04 1.89 2.02 3kt1A1 ILE 530 HG12 0.03 -0.04 -0.00 -0.04 1.49 1.44 3kt1A1 ILE 530 HG13 0.04 0.02 -0.17 -0.04 1.21 1.06 3kt1A1 ILE 530 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.75 3kt1A1 ILE 530 HD13 0.01 0.01 -0.00 -0.04 0.88 0.86 3kt1A1 ASP 531 H -0.04 0.12 0.12 -0.55 8.40 8.06 3kt1A1 ASP 531 HA -0.29 0.12 0.57 -0.75 4.63 4.29 3kt1A1 ASP 531 HB2 -0.08 -0.03 0.21 -0.04 2.71 2.77 3kt1A1 ASP 531 HB3 -0.23 -0.08 0.23 -0.04 2.70 2.58 3kt1A1 ALA 532 H 0.16 0.71 -0.32 -0.55 8.40 8.41 3kt1A1 ALA 532 HA 0.39 0.15 0.70 -0.75 4.34 4.83 3kt1A1 ALA 532 HB3 0.12 -0.00 -0.35 -0.04 1.41 1.13 3kt1A1 VAL 533 H 0.12 0.59 0.24 -0.55 8.24 8.64 3kt1A1 VAL 533 HA 0.13 0.19 0.98 -0.75 4.13 4.68 3kt1A1 VAL 533 HB -0.05 -0.02 0.06 -0.04 2.12 2.07 3kt1A1 VAL 533 HG13 0.00 0.01 -0.20 -0.04 0.97 0.74 3kt1A1 VAL 533 HG23 -0.16 -0.01 -0.23 -0.04 0.95 0.50 3kt1A1 LEU 534 H 0.19 0.57 0.25 -0.55 8.37 8.84 3kt1A1 LEU 534 HA 0.16 0.18 0.87 -0.75 4.35 4.82 3kt1A1 LEU 534 HB2 0.16 0.00 -0.05 -0.04 1.64 1.71 3kt1A1 LEU 534 HB3 0.37 -0.03 0.06 -0.04 1.64 2.00 3kt1A1 LEU 534 HG 0.33 -0.03 -0.29 -0.04 1.64 1.61 3kt1A1 LEU 534 HD13 0.13 0.03 -0.26 -0.04 0.93 0.79 3kt1A1 LEU 534 HD23 -0.23 -0.00 -0.19 -0.04 0.89 0.42 3kt1A1 GLU 535 H 0.13 0.59 0.30 -0.55 8.60 9.07 3kt1A1 GLU 535 HA -0.01 0.28 1.20 -0.75 4.29 5.00 3kt1A1 GLU 535 HB2 0.04 -0.03 -0.19 -0.04 2.09 1.87 3kt1A1 GLU 535 HB3 0.06 -0.04 0.11 -0.04 1.99 2.08 3kt1A1 GLU 535 HG2 -0.00 -0.01 -0.18 -0.04 2.34 2.11 3kt1A1 GLU 535 HG3 -0.09 0.13 0.06 -0.04 2.34 2.40 3kt1A1 GLY 536 H -0.14 0.64 0.35 -0.55 8.43 8.72 3kt1A1 GLY 536 HA2 -0.29 0.39 1.08 -0.51 4.01 4.68 3kt1A1 GLY 536 HA3 0.07 -0.07 0.35 -0.51 4.01 3.85 3kt1A1 THR 537 H -0.60 0.60 0.31 -0.55 8.28 8.05 3kt1A1 THR 537 HA -0.13 0.29 0.86 -0.75 4.39 4.66 3kt1A1 THR 537 HB -0.15 -0.10 0.13 -0.04 4.32 4.15 3kt1A1 THR 537 HG23 -0.10 -0.01 -0.18 -0.04 1.22 0.89 3kt1A1 LEU 538 H -0.04 0.65 0.26 -0.55 8.37 8.69 3kt1A1 LEU 538 HA 0.05 0.31 1.14 -0.75 4.35 5.10 3kt1A1 LEU 538 HB2 0.09 0.01 0.09 -0.04 1.64 1.79 3kt1A1 LEU 538 HB3 -0.00 -0.10 0.20 -0.04 1.64 1.70 3kt1A1 LEU 538 HG 0.12 0.04 -0.05 -0.04 1.64 1.71 3kt1A1 LEU 538 HD13 0.16 -0.01 -0.09 -0.04 0.93 0.94 3kt1A1 LEU 538 HD23 -0.03 0.01 -0.19 -0.04 0.89 0.64 3kt1A1 CYS 539 H -0.07 0.54 0.26 -0.55 8.50 8.69 3kt1A1 CYS 539 HA -0.04 0.14 0.80 -0.75 4.58 4.72 3kt1A1 CYS 539 HB2 -0.10 0.03 0.04 -0.04 2.97 2.91 3kt1A1 CYS 539 HB3 -0.09 -0.10 0.17 -0.04 2.97 2.91 3kt1A1 LEU 540 H 0.03 0.88 0.36 -0.55 8.37 9.10 3kt1A1 LEU 540 HA -0.67 -0.06 1.01 -0.75 4.35 3.87 3kt1A1 LEU 540 HB2 0.02 0.04 0.03 -0.04 1.64 1.69 3kt1A1 LEU 540 HB3 -0.32 -0.03 0.12 -0.04 1.64 1.37 3kt1A1 LEU 540 HG -0.27 0.01 -0.59 -0.04 1.64 0.75 3kt1A1 LEU 540 HD13 -0.04 -0.00 -0.12 -0.04 0.93 0.73 3kt1A1 LEU 540 HD23 -0.89 -0.03 -0.01 -0.04 0.89 -0.08 3kt1A1 THR 541 H 0.15 0.51 -0.02 -0.55 8.28 8.37 3kt1A1 THR 541 HA 0.44 0.18 0.79 -0.75 4.39 5.05 3kt1A1 THR 541 HB -0.04 -0.01 -0.05 -0.04 4.32 4.18 3kt1A1 THR 541 HG23 0.10 0.08 -0.06 -0.04 1.22 1.29 3kt1A1 PRO 542 HA 0.12 0.06 0.36 -0.51 4.44 4.47 3kt1A1 PRO 542 HB2 -0.11 0.02 0.02 -0.04 2.28 2.16 3kt1A1 PRO 542 HB3 -0.36 -0.02 0.05 -0.04 2.02 1.65 3kt1A1 PRO 542 HG2 0.15 0.06 -0.02 -0.04 2.03 2.18 3kt1A1 PRO 542 HG3 0.03 -0.00 -0.01 -0.04 2.03 2.01 3kt1A1 PRO 542 HD2 0.43 0.17 0.21 -0.04 3.68 4.44 3kt1A1 PRO 542 HD3 0.39 0.33 0.33 -0.04 3.65 4.66 3kt1A1 SER 543 H 0.42 0.10 -0.24 -0.55 8.46 8.19 3kt1A1 SER 543 HA 0.15 0.13 0.61 -0.75 4.49 4.63 3kt1A1 SER 543 HB2 0.10 -0.00 0.03 -0.04 3.95 4.03 3kt1A1 SER 543 HB3 0.20 0.07 -0.16 -0.04 3.93 4.00 3kt1A1 ALA 544 H 0.09 0.12 0.14 -0.55 8.40 8.21 3kt1A1 ALA 544 HA 0.31 0.21 0.85 -0.75 4.34 4.96 3kt1A1 ALA 544 HB3 0.09 -0.01 0.09 -0.04 1.41 1.54 3kt1A1 GLY 545 H 0.11 0.13 0.15 -0.55 8.43 8.27 3kt1A1 GLY 545 HA2 0.02 -0.02 0.33 -0.51 4.01 3.82 3kt1A1 GLY 545 HA3 -0.09 0.24 0.50 -0.51 4.01 4.15 3kt1A1 TRP 546 H 0.27 0.13 -0.27 -0.55 7.97 7.56 3kt1A1 TRP 546 HA 0.07 0.10 0.20 -0.75 4.62 4.24 3kt1A1 TRP 546 HB2 0.07 -0.03 0.08 -0.04 3.23 3.30 3kt1A1 TRP 546 HB3 0.07 0.07 -0.04 -0.04 3.23 3.30 3kt1A1 TRP 546 HD1 0.08 -0.04 -0.09 -0.04 7.22 7.13 3kt1A1 TRP 546 HE1 0.11 -0.03 -0.25 -0.04 10.20 9.99 3kt1A1 TRP 546 HE3 0.04 0.14 -0.14 -0.04 7.59 7.58 3kt1A1 TRP 546 HZ2 0.10 0.07 -0.26 -0.04 7.44 7.30 3kt1A1 TRP 546 HZ3 -0.05 0.04 -0.31 -0.04 7.13 6.78 3kt1A1 TRP 546 HH2 -0.00 0.05 -0.12 -0.04 7.19 7.08 3kt1A1 GLU 547 H 0.26 0.07 -0.04 -0.55 8.60 8.34 3kt1A1 GLU 547 HA 0.15 0.14 0.44 -0.75 4.29 4.26 3kt1A1 GLU 547 HB2 0.14 -0.00 0.11 -0.04 2.09 2.30 3kt1A1 GLU 547 HB3 0.10 -0.01 0.02 -0.04 1.99 2.06 3kt1A1 GLU 547 HG2 0.05 0.02 -0.01 -0.04 2.34 2.36 3kt1A1 GLU 547 HG3 0.06 0.03 0.05 -0.04 2.34 2.45 3kt1A1 SER 548 H 0.09 -0.05 -0.22 -0.55 8.46 7.74 3kt1A1 SER 548 HA 0.06 0.13 0.39 -0.75 4.49 4.32 3kt1A1 SER 548 HB2 0.04 0.05 0.01 -0.04 3.95 4.02 3kt1A1 SER 548 HB3 0.05 -0.04 0.06 -0.04 3.93 3.95 3kt1A1 GLY 549 H 0.03 0.46 -0.05 -0.55 8.43 8.32 3kt1A1 GLY 549 HA2 0.03 0.06 0.53 -0.51 4.01 4.12 3kt1A1 GLY 549 HA3 -0.00 0.03 0.27 -0.51 4.01 3.79 3kt1A1 GLU 550 H 0.09 0.15 -0.79 -0.55 8.60 7.50 3kt1A1 GLU 550 HA 0.15 0.04 0.32 -0.75 4.29 4.06 3kt1A1 GLU 550 HB2 0.11 0.12 0.11 -0.04 2.09 2.39 3kt1A1 GLU 550 HB3 0.15 -0.07 0.17 -0.04 1.99 2.19 3kt1A1 GLU 550 HG2 0.08 -0.04 0.04 -0.04 2.34 2.39 3kt1A1 GLU 550 HG3 0.08 0.11 -0.10 -0.04 2.34 2.39 3kt1A1 LEU 551 H 0.17 0.47 0.04 -0.55 8.37 8.51 3kt1A1 LEU 551 HA 0.06 0.15 0.34 -0.75 4.35 4.15 3kt1A1 LEU 551 HB2 -0.20 0.00 -0.02 -0.04 1.64 1.39 3kt1A1 LEU 551 HB3 -0.32 -0.07 0.06 -0.04 1.64 1.27 3kt1A1 LEU 551 HG -0.10 0.04 -0.22 -0.04 1.64 1.32 3kt1A1 LEU 551 HD13 -0.58 -0.04 -0.24 -0.04 0.93 0.02 3kt1A1 LEU 551 HD23 -0.06 0.02 -0.28 -0.04 0.89 0.53 3kt1A1 GLY 552 H 0.31 0.02 -0.46 -0.55 8.43 7.75 3kt1A1 GLY 552 HA2 0.23 -0.06 0.22 -0.51 4.01 3.89 3kt1A1 GLY 552 HA3 0.13 0.40 0.51 -0.51 4.01 4.54 3kt1A1 GLY 553 H -0.14 0.54 -0.10 -0.55 8.43 8.18 3kt1A1 GLY 553 HA2 -0.30 0.17 0.24 -0.51 4.01 3.61 3kt1A1 GLY 553 HA3 -0.17 0.01 0.40 -0.51 4.01 3.74 3kt1A1 TYR 554 H -0.32 -0.03 -0.50 -0.55 8.29 6.88 3kt1A1 TYR 554 HA -0.21 0.22 0.53 -0.75 4.56 4.35 3kt1A1 TYR 554 HB2 -0.11 0.01 -0.53 -0.04 3.06 2.39 3kt1A1 TYR 554 HB3 -0.04 -0.03 -0.24 -0.04 2.98 2.63 3kt1A1 TYR 554 HD2 -0.09 0.03 -0.36 -0.04 7.15 6.69 3kt1A1 TYR 554 HE2 0.00 0.02 -0.12 -0.04 6.85 6.71 3kt1A1 GLU 555 H -0.09 0.60 0.21 -0.55 8.60 8.77 3kt1A1 GLU 555 HA -0.32 0.20 0.82 -0.75 4.29 4.23 3kt1A1 GLU 555 HB2 -0.18 0.01 0.03 -0.04 2.09 1.91 3kt1A1 GLU 555 HB3 -0.08 -0.07 0.10 -0.04 1.99 1.90 3kt1A1 GLU 555 HG2 -0.11 -0.02 -0.33 -0.04 2.34 1.84 3kt1A1 GLU 555 HG3 -0.27 0.05 -0.10 -0.04 2.34 1.97 3kt1A1 LEU 556 H -0.50 0.69 0.29 -0.55 8.37 8.30 3kt1A1 LEU 556 HA -0.11 0.31 0.98 -0.75 4.35 4.77 3kt1A1 LEU 556 HB2 -0.40 -0.03 -0.19 -0.04 1.64 0.97 3kt1A1 LEU 556 HB3 -1.02 -0.08 0.05 -0.04 1.64 0.55 3kt1A1 LEU 556 HG -0.01 -0.06 -0.14 -0.04 1.64 1.39 3kt1A1 LEU 556 HD13 0.04 0.02 -0.34 -0.04 0.93 0.60 3kt1A1 LEU 556 HD23 -0.04 0.04 -0.00 -0.04 0.89 0.84 3kt1A1 TYR 557 H 0.08 0.52 0.33 -0.55 8.29 8.67 3kt1A1 TYR 557 HA -0.04 0.44 1.07 -0.75 4.56 5.27 3kt1A1 TYR 557 HB2 -0.06 -0.13 0.17 -0.04 3.06 2.99 3kt1A1 TYR 557 HB3 -0.04 0.03 0.02 -0.04 2.98 2.95 3kt1A1 TYR 557 HD2 -0.07 -0.01 -0.17 -0.04 7.15 6.87 3kt1A1 TYR 557 HE2 -0.09 -0.01 -0.16 -0.04 6.85 6.55 3kt1A1 MET 558 H 0.09 0.73 0.34 -0.55 8.47 9.08 3kt1A1 MET 558 HA 0.06 0.07 0.89 -0.75 4.52 4.79 3kt1A1 MET 558 HB2 0.05 0.06 -0.05 -0.04 2.15 2.16 3kt1A1 MET 558 HB3 0.06 -0.02 -0.23 -0.04 2.03 1.79 3kt1A1 MET 558 HG2 0.10 -0.01 -0.18 -0.04 2.63 2.50 3kt1A1 MET 558 HG3 0.07 0.02 -0.24 -0.04 2.56 2.37 3kt1A1 MET 558 HE3 0.04 0.00 -0.05 -0.04 2.10 2.06 3kt1A1 MET 559 H 0.04 0.76 0.37 -0.55 8.47 9.10 3kt1A1 MET 559 HA 0.04 0.17 0.80 -0.75 4.52 4.77 3kt1A1 MET 559 HB2 0.02 -0.04 0.14 -0.04 2.15 2.24 3kt1A1 MET 559 HB3 0.02 -0.02 0.08 -0.04 2.03 2.07 3kt1A1 MET 559 HG2 0.02 0.08 0.07 -0.04 2.63 2.75 3kt1A1 MET 559 HG3 0.01 0.01 0.01 -0.04 2.56 2.55 3kt1A1 MET 559 HE3 0.01 -0.02 -0.01 -0.04 2.10 2.05 3kt1A1 ASP 560 H 0.03 0.35 0.20 -0.55 8.40 8.44 3kt1A1 ASP 560 HA 0.02 0.08 0.19 -0.75 4.63 4.17 3kt1A1 ASP 560 HB2 0.02 -0.02 0.15 -0.04 2.71 2.82 3kt1A1 ASP 560 HB3 0.02 -0.02 0.08 -0.04 2.70 2.73 3kt1A1 ASP 586 HA 0.01 -0.13 0.30 -0.75 4.63 4.06 3kt1A1 ASP 586 HB2 0.00 -0.01 0.09 -0.04 2.71 2.75 3kt1A1 ASP 586 HB3 0.00 0.07 0.09 -0.04 2.70 2.83 3kt1A1 SER 587 H 0.02 0.09 0.24 -0.55 8.46 8.26 3kt1A1 SER 587 HA 0.01 0.19 0.60 -0.75 4.49 4.54 3kt1A1 SER 587 HB2 0.02 0.03 0.31 -0.04 3.95 4.28 3kt1A1 SER 587 HB3 0.02 0.02 1.13 -0.04 3.93 5.05 3kt1A1 VAL 588 H 0.01 0.05 -0.29 -0.55 8.24 7.46 3kt1A1 VAL 588 HA 0.03 0.10 0.66 -0.75 4.13 4.17 3kt1A1 VAL 588 HB 0.00 -0.01 0.04 -0.04 2.12 2.11 3kt1A1 VAL 588 HG13 -0.01 0.03 -0.31 -0.04 0.97 0.65 3kt1A1 VAL 588 HG23 0.02 -0.02 -0.04 -0.04 0.95 0.87 3kt1A1 LEU 589 H 0.04 0.43 0.32 -0.55 8.37 8.61 3kt1A1 LEU 589 HA -0.01 0.15 0.66 -0.75 4.35 4.40 3kt1A1 LEU 589 HB2 0.03 -0.07 0.03 -0.04 1.64 1.59 3kt1A1 LEU 589 HB3 -0.04 0.04 -0.02 -0.04 1.64 1.58 3kt1A1 LEU 589 HG 0.03 -0.03 -0.07 -0.04 1.64 1.53 3kt1A1 LEU 589 HD13 -0.00 -0.00 -0.09 -0.04 0.93 0.79 3kt1A1 LEU 589 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.76 3kt1A1 ILE 590 H 0.06 0.36 0.25 -0.55 8.25 8.37 3kt1A1 ILE 590 HA -0.01 0.18 0.81 -0.75 4.18 4.41 3kt1A1 ILE 590 HB 0.19 -0.11 0.03 -0.04 1.89 1.95 3kt1A1 ILE 590 HG12 -0.06 -0.09 -0.29 -0.04 1.49 1.01 3kt1A1 ILE 590 HG13 -0.17 0.01 -0.13 -0.04 1.21 0.88 3kt1A1 ILE 590 HG23 0.01 0.00 -0.13 -0.04 0.93 0.78 3kt1A1 ILE 590 HD13 -0.07 0.09 -0.17 -0.04 0.88 0.69 3kt1A1 ASN 591 H -0.02 0.22 -0.01 -0.55 8.53 8.17 3kt1A1 ASN 591 HA -0.06 0.25 0.60 -0.75 4.76 4.80 3kt1A1 ASN 591 HB2 -0.08 0.02 -0.06 -0.04 2.88 2.72 3kt1A1 ASN 591 HB3 -0.09 -0.02 0.13 -0.04 2.79 2.78 3kt1A1 ASN 591 HD21 -0.50 -0.01 -0.09 -0.04 7.03 6.39 3kt1A1 ASN 591 HD22 -0.17 -0.01 -0.06 -0.04 7.74 7.46 3kt1A1 ASP 592 H -0.02 0.74 0.08 -0.55 8.40 8.66 3kt1A1 ASP 592 HA -0.02 0.22 0.88 -0.75 4.63 4.95 3kt1A1 ASP 592 HB2 -0.03 0.01 0.07 -0.04 2.71 2.73 3kt1A1 ASP 592 HB3 -0.05 0.01 -0.03 -0.04 2.70 2.59 3kt1A1 PRO 593 HA 0.05 0.09 0.42 -0.51 4.44 4.49 3kt1A1 PRO 593 HB2 0.08 -0.00 -0.06 -0.04 2.28 2.25 3kt1A1 PRO 593 HB3 0.18 -0.00 -0.06 -0.04 2.02 2.10 3kt1A1 PRO 593 HG2 0.05 -0.02 0.03 -0.04 2.03 2.05 3kt1A1 PRO 593 HG3 0.03 0.05 -0.04 -0.04 2.03 2.03 3kt1A1 PRO 593 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 3kt1A1 PRO 593 HD3 -0.03 0.36 0.12 -0.04 3.65 4.05 3kt1A1 PRO 594 HA -0.29 0.00 0.37 -0.51 4.44 4.01 3kt1A1 PRO 594 HB2 -1.40 -0.01 -0.02 -0.04 2.28 0.81 3kt1A1 PRO 594 HB3 -0.65 -0.02 0.10 -0.04 2.02 1.41 3kt1A1 PRO 594 HG2 -2.55 0.03 0.00 -0.04 2.03 -0.52 3kt1A1 PRO 594 HG3 -0.76 0.38 0.02 -0.04 2.03 1.63 3kt1A1 PRO 594 HD2 -0.38 -0.02 0.05 -0.04 3.68 3.30 3kt1A1 PRO 594 HD3 -0.21 0.09 -0.23 -0.04 3.65 3.26 3kt1A1 ALA 595 H -0.11 0.12 0.21 -0.55 8.40 8.07 3kt1A1 ALA 595 HA 0.07 0.21 0.60 -0.75 4.34 4.47 3kt1A1 ALA 595 HB3 0.06 -0.01 0.00 -0.04 1.41 1.42 3kt1A1 TRP 596 H 0.28 0.13 0.13 -0.55 7.97 7.96 3kt1A1 TRP 596 HA 0.05 0.05 0.80 -0.75 4.62 4.77 3kt1A1 TRP 596 HB2 0.06 0.17 -0.02 -0.04 3.23 3.41 3kt1A1 TRP 596 HB3 0.06 -0.05 0.12 -0.04 3.23 3.31 3kt1A1 TRP 596 HD1 0.05 -0.04 -0.14 -0.04 7.22 7.04 3kt1A1 TRP 596 HE1 0.03 -0.05 -0.07 -0.04 10.20 10.07 3kt1A1 TRP 596 HE3 0.05 0.00 -0.86 -0.04 7.59 6.75 3kt1A1 TRP 596 HZ2 -0.00 0.16 0.08 -0.04 7.44 7.64 3kt1A1 TRP 596 HZ3 -0.05 0.27 -0.17 -0.04 7.13 7.14 3kt1A1 TRP 596 HH2 -0.06 -0.03 -0.46 -0.04 7.19 6.60 3kt1A1 ASN 597 H -0.82 0.39 0.38 -0.55 8.53 7.94 3kt1A1 ASN 597 HA -0.44 0.11 0.39 -0.75 4.76 4.07 3kt1A1 ASN 597 HB2 -0.88 0.01 -0.08 -0.04 2.88 1.89 3kt1A1 ASN 597 HB3 -0.09 0.10 0.03 -0.04 2.79 2.78 3kt1A1 ASN 597 HD21 0.05 0.20 0.01 -0.04 7.03 7.26 3kt1A1 ASN 597 HD22 0.10 0.05 -0.01 -0.04 7.74 7.84 3kt1A1 THR 598 H -0.10 0.26 0.03 -0.55 8.28 7.92 3kt1A1 THR 598 HA 0.06 0.22 1.05 -0.75 4.39 4.96 3kt1A1 THR 598 HB -0.00 0.09 0.01 -0.04 4.32 4.38 3kt1A1 THR 598 HG23 0.03 -0.01 -0.16 -0.04 1.22 1.04 3kt1A1 PHE 599 H 0.06 0.70 0.27 -0.55 8.34 8.82 3kt1A1 PHE 599 HA -0.21 0.32 1.04 -0.75 4.62 5.01 3kt1A1 PHE 599 HB2 -0.75 -0.06 -0.14 -0.04 3.15 2.16 3kt1A1 PHE 599 HB3 -0.57 -0.04 0.07 -0.04 3.06 2.48 3kt1A1 PHE 599 HD2 -0.35 -0.04 -0.18 -0.04 7.28 6.67 3kt1A1 PHE 599 HE2 -0.09 -0.00 -0.17 -0.04 7.38 7.07 3kt1A1 PHE 599 HZ 0.30 0.00 -0.12 -0.04 7.32 7.46 3kt1A1 ASN 600 H -0.42 0.62 0.32 -0.55 8.53 8.50 3kt1A1 ASN 600 HA -0.23 0.33 1.14 -0.75 4.76 5.24 3kt1A1 ASN 600 HB2 -0.19 -0.03 0.15 -0.04 2.88 2.77 3kt1A1 ASN 600 HB3 -0.18 0.06 -0.01 -0.04 2.79 2.62 3kt1A1 ASN 600 HD21 -0.05 -0.02 -0.07 -0.04 7.03 6.85 3kt1A1 ASN 600 HD22 -0.04 0.00 -0.06 -0.04 7.74 7.60 3kt1A1 LEU 601 H -0.19 0.74 0.38 -0.55 8.37 8.75 3kt1A1 LEU 601 HA -0.20 0.28 0.94 -0.75 4.35 4.61 3kt1A1 LEU 601 HB2 -0.07 -0.04 -0.06 -0.04 1.64 1.43 3kt1A1 LEU 601 HB3 0.04 -0.06 0.00 -0.04 1.64 1.59 3kt1A1 LEU 601 HG 0.22 -0.04 -0.15 -0.04 1.64 1.63 3kt1A1 LEU 601 HD13 -0.19 0.01 -0.20 -0.04 0.93 0.52 3kt1A1 LEU 601 HD23 0.13 0.01 -0.21 -0.04 0.89 0.78 3kt1A1 VAL 602 H -0.08 0.66 0.28 -0.55 8.24 8.55 3kt1A1 VAL 602 HA -0.12 0.25 1.04 -0.75 4.13 4.54 3kt1A1 VAL 602 HB -0.46 -0.02 0.07 -0.04 2.12 1.66 3kt1A1 VAL 602 HG13 -0.40 0.01 -0.21 -0.04 0.97 0.33 3kt1A1 VAL 602 HG23 -0.86 -0.02 -0.23 -0.04 0.95 -0.19 3kt1A1 LEU 603 H -0.01 0.67 0.20 -0.55 8.37 8.68 3kt1A1 LEU 603 HA 0.10 0.07 0.85 -0.75 4.35 4.62 3kt1A1 LEU 603 HB2 0.24 -0.03 -0.01 -0.04 1.64 1.80 3kt1A1 LEU 603 HB3 -0.04 0.11 0.20 -0.04 1.64 1.87 3kt1A1 LEU 603 HG 0.06 -0.02 -0.37 -0.04 1.64 1.27 3kt1A1 LEU 603 HD13 0.14 -0.01 -0.28 -0.04 0.93 0.75 3kt1A1 LEU 603 HD23 0.03 0.00 -0.10 -0.04 0.89 0.79 3kt1A1 ARG 604 H 0.06 0.78 0.26 -0.55 8.46 9.00 3kt1A1 ARG 604 HA 0.03 0.09 0.68 -0.75 4.34 4.39 3kt1A1 ARG 604 HB2 0.03 -0.12 0.17 -0.04 1.90 1.94 3kt1A1 ARG 604 HB3 0.06 0.06 0.06 -0.04 1.80 1.93 3kt1A1 ARG 604 HG2 0.09 -0.03 -0.14 -0.04 1.67 1.55 3kt1A1 ARG 604 HG3 0.05 0.17 0.00 -0.04 1.67 1.84 3kt1A1 ARG 604 HD2 0.24 -0.02 -0.09 -0.04 3.22 3.30 3kt1A1 ARG 604 HD3 0.04 -0.05 -0.05 -0.04 3.22 3.11 3kt1A1 ASP 605 H 0.05 0.14 0.19 -0.55 8.40 8.24 3kt1A1 ASP 605 HA 0.19 0.31 0.95 -0.75 4.63 5.33 3kt1A1 ASP 605 HB2 0.09 -0.06 0.24 -0.04 2.71 2.94 3kt1A1 ASP 605 HB3 0.06 0.10 0.13 -0.04 2.70 2.95 3kt1A1 GLU 606 H 0.22 0.22 0.17 -0.55 8.60 8.66 3kt1A1 GLU 606 HA 0.14 0.10 0.27 -0.75 4.29 4.06 3kt1A1 GLU 606 HB2 0.17 0.03 0.08 -0.04 2.09 2.33 3kt1A1 GLU 606 HB3 0.38 0.03 0.12 -0.04 1.99 2.48 3kt1A1 GLU 606 HG2 0.10 0.02 0.12 -0.04 2.34 2.53 3kt1A1 GLU 606 HG3 0.08 -0.02 -0.03 -0.04 2.34 2.33 3kt1A1 SER 607 H 0.07 0.01 -0.49 -0.55 8.46 7.50 3kt1A1 SER 607 HA 0.04 0.21 0.63 -0.75 4.49 4.62 3kt1A1 SER 607 HB2 0.03 -0.03 0.16 -0.04 3.95 4.07 3kt1A1 SER 607 HB3 0.04 -0.02 0.02 -0.04 3.93 3.92 3kt1A1 VAL 608 H 0.05 0.41 -0.18 -0.55 8.24 7.96 3kt1A1 VAL 608 HA 0.06 0.19 0.90 -0.75 4.13 4.53 3kt1A1 VAL 608 HB 0.08 0.02 0.13 -0.04 2.12 2.30 3kt1A1 VAL 608 HG13 0.17 0.01 -0.14 -0.04 0.97 0.97 3kt1A1 VAL 608 HG23 0.04 -0.02 -0.01 -0.04 0.95 0.91 3kt1A1 LEU 609 H 0.06 0.85 0.38 -0.55 8.37 9.12 3kt1A1 LEU 609 HA 0.02 0.36 0.78 -0.75 4.35 4.75 3kt1A1 LEU 609 HB2 0.06 -0.02 0.00 -0.04 1.64 1.65 3kt1A1 LEU 609 HB3 0.06 -0.07 -0.11 -0.04 1.64 1.48 3kt1A1 LEU 609 HG 0.03 0.00 -0.32 -0.04 1.64 1.31 3kt1A1 LEU 609 HD13 0.03 -0.01 -0.19 -0.04 0.93 0.72 3kt1A1 LEU 609 HD23 0.01 0.01 -0.36 -0.04 0.89 0.50 3kt1A1 GLU 610 H -0.03 0.54 0.36 -0.55 8.60 8.92 3kt1A1 GLU 610 HA -0.33 0.42 0.99 -0.75 4.29 4.61 3kt1A1 GLU 610 HB2 -0.61 -0.02 -0.14 -0.04 2.09 1.28 3kt1A1 GLU 610 HB3 -0.22 0.02 -0.00 -0.04 1.99 1.75 3kt1A1 GLU 610 HG2 -0.89 0.06 -0.04 -0.04 2.34 1.43 3kt1A1 GLU 610 HG3 -0.78 -0.05 -0.14 -0.04 2.34 1.32 3kt1A1 PHE 611 H -0.40 0.56 0.30 -0.55 8.34 8.25 3kt1A1 PHE 611 HA -0.14 0.10 0.03 -0.75 4.62 3.85 3kt1A1 PHE 611 HB2 -0.05 0.15 -0.49 -0.04 3.15 2.72 3kt1A1 PHE 611 HB3 -0.07 0.06 -0.59 -0.04 3.06 2.42 3kt1A1 PHE 611 HD2 -0.07 0.10 -0.43 -0.04 7.28 6.83 3kt1A1 PHE 611 HE2 -0.07 -0.00 -0.14 -0.04 7.38 7.13 3kt1A1 PHE 611 HZ 0.12 0.01 -0.20 -0.04 7.32 7.21 3kt1A1 VAL 612 H -0.01 0.15 0.02 -0.55 8.24 7.85 3kt1A1 VAL 612 HA -0.47 0.39 0.75 -0.75 4.13 4.04 3kt1A1 VAL 612 HB -0.51 0.07 -0.19 -0.04 2.12 1.45 3kt1A1 VAL 612 HG13 -0.39 -0.02 -0.20 -0.04 0.97 0.32 3kt1A1 VAL 612 HG23 -1.05 -0.01 -0.27 -0.04 0.95 -0.42 3kt1A1 LYS 613 H -0.62 0.45 0.03 -0.55 8.42 7.73 3kt1A1 LYS 613 HA 0.20 0.11 0.37 -0.75 4.32 4.25 3kt1A1 LYS 613 HB2 -0.93 0.02 0.04 -0.04 1.87 0.95 3kt1A1 LYS 613 HB3 -1.00 -0.28 0.11 -0.04 1.79 0.58 3kt1A1 LYS 613 HG2 -0.00 -0.06 -0.02 -0.04 1.46 1.34 3kt1A1 LYS 613 HG3 0.03 0.25 -0.08 -0.04 1.46 1.63 3kt1A1 LYS 613 HD2 0.17 -0.04 0.16 -0.04 1.69 1.95 3kt1A1 LYS 613 HD3 0.23 -0.03 -0.01 -0.04 1.68 1.83 3kt1A1 LYS 613 HE2 0.30 -0.06 -0.07 -0.04 2.99 3.12 3kt1A1 LYS 613 HE3 0.37 0.01 -0.07 -0.04 2.99 3.26 3kt1A1 TYR 614 H 0.23 0.20 0.23 -0.55 8.29 8.39 3kt1A1 TYR 614 HA 0.13 0.32 0.63 -0.75 4.56 4.89 3kt1A1 TYR 614 HB2 -0.11 0.06 0.03 -0.04 3.06 3.00 3kt1A1 TYR 614 HB3 -0.12 -0.05 0.04 -0.04 2.98 2.81 3kt1A1 TYR 614 HD2 -0.28 0.02 -0.30 -0.04 7.15 6.55 3kt1A1 TYR 614 HE2 -0.13 0.02 -0.33 -0.04 6.85 6.37 3kt1A1 VAL 615 H -0.35 0.52 0.30 -0.55 8.24 8.16 3kt1A1 VAL 615 HA -0.07 0.17 0.77 -0.75 4.13 4.25 3kt1A1 VAL 615 HB -0.15 -0.01 -0.01 -0.04 2.12 1.91 3kt1A1 VAL 615 HG13 0.17 0.03 -0.14 -0.04 0.97 0.99 3kt1A1 VAL 615 HG23 0.02 0.01 -0.01 -0.04 0.95 0.93 3kt1A1 SER 616 H -0.09 0.67 0.25 -0.55 8.46 8.74 3kt1A1 SER 616 HA -0.13 0.05 0.36 -0.75 4.49 4.02 3kt1A1 SER 616 HB2 0.12 0.15 0.08 -0.04 3.95 4.26 3kt1A1 SER 616 HB3 -0.00 0.07 0.17 -0.04 3.93 4.13 3kt1A1 TRP 617 H 0.25 0.17 0.15 -0.55 7.97 8.00 3kt1A1 TRP 617 HA 0.05 0.10 0.27 -0.75 4.62 4.28 3kt1A1 TRP 617 HB2 0.09 -0.05 0.06 -0.04 3.23 3.30 3kt1A1 TRP 617 HB3 0.06 0.06 -0.06 -0.04 3.23 3.24 3kt1A1 TRP 617 HD1 0.19 -0.05 0.02 -0.04 7.22 7.35 3kt1A1 TRP 617 HE1 0.19 0.01 0.09 -0.04 10.20 10.44 3kt1A1 TRP 617 HE3 0.04 -0.01 0.00 -0.04 7.59 7.58 3kt1A1 TRP 617 HZ2 0.18 0.00 0.02 -0.04 7.44 7.60 3kt1A1 TRP 617 HZ3 -0.19 -0.04 -0.01 -0.04 7.13 6.85 3kt1A1 TRP 617 HH2 -0.14 -0.05 -0.01 -0.04 7.19 6.96 3kt1A1 SER 618 H 0.15 -0.02 -0.40 -0.55 8.46 7.64 3kt1A1 SER 618 HA 0.09 0.13 0.39 -0.75 4.49 4.34 3kt1A1 SER 618 HB2 0.03 0.00 -0.06 -0.04 3.95 3.88 3kt1A1 SER 618 HB3 -0.00 -0.03 -0.01 -0.04 3.93 3.85 3kt1A1 ALA 619 H -0.09 0.35 -0.38 -0.55 8.40 7.73 3kt1A1 ALA 619 HA -0.50 -0.07 0.41 -0.75 4.34 3.43 3kt1A1 ALA 619 HB3 -0.45 0.02 0.05 -0.04 1.41 0.99 3kt1A1 LYS 620 H -0.31 0.07 0.16 -0.55 8.42 7.79 3kt1A1 LYS 620 HA -0.00 0.20 0.54 -0.75 4.32 4.31 3kt1A1 LYS 620 HB2 -0.07 -0.05 0.14 -0.04 1.87 1.85 3kt1A1 LYS 620 HB3 0.02 -0.04 0.10 -0.04 1.79 1.83 3kt1A1 LYS 620 HG2 -0.02 -0.08 0.05 -0.04 1.46 1.37 3kt1A1 LYS 620 HG3 -0.02 0.09 0.03 -0.04 1.46 1.52 3kt1A1 LYS 620 HD2 -0.06 0.04 0.01 -0.04 1.69 1.65 3kt1A1 LYS 620 HD3 -0.15 0.03 0.08 -0.04 1.68 1.60 3kt1A1 LYS 620 HE2 -0.05 -0.09 0.01 -0.04 2.99 2.82 3kt1A1 LYS 620 HE3 -0.03 -0.05 -0.01 -0.04 2.99 2.86 3kt1A1 SER 621 H 0.06 0.19 -0.17 -0.55 8.46 7.99 3kt1A1 SER 621 HA 0.20 0.15 0.37 -0.75 4.49 4.47 3kt1A1 SER 621 HB2 0.35 -0.03 0.15 -0.04 3.95 4.38 3kt1A1 SER 621 HB3 0.24 -0.02 -0.21 -0.04 3.93 3.89 3kt1A1 SER 622 H 0.31 0.08 0.08 -0.55 8.46 8.39 3kt1A1 SER 622 HA 0.15 0.23 0.62 -0.75 4.49 4.74 3kt1A1 SER 622 HB2 -0.34 -0.07 -0.09 -0.04 3.95 3.40 3kt1A1 SER 622 HB3 -0.33 0.00 -0.19 -0.04 3.93 3.37 3kt1A1 ARG 623 H 0.12 0.48 0.24 -0.55 8.46 8.74 3kt1A1 ARG 623 HA 0.03 0.07 0.75 -0.75 4.34 4.44 3kt1A1 ARG 623 HB2 -0.29 0.08 0.13 -0.04 1.90 1.77 3kt1A1 ARG 623 HB3 -0.04 -0.07 0.18 -0.04 1.80 1.84 3kt1A1 ARG 623 HG2 -0.10 -0.03 -0.28 -0.04 1.67 1.23 3kt1A1 ARG 623 HG3 -0.42 0.01 0.03 -0.04 1.67 1.25 3kt1A1 ARG 623 HD2 -0.56 0.35 0.01 -0.04 3.22 2.97 3kt1A1 ARG 623 HD3 -0.82 -0.08 -0.11 -0.04 3.22 2.17 3kt1A1 TRP 624 H 0.43 0.20 -0.03 -0.55 7.97 8.02 3kt1A1 TRP 624 HA 0.15 0.36 1.01 -0.75 4.62 5.38 3kt1A1 TRP 624 HB2 0.16 0.17 0.05 -0.04 3.23 3.57 3kt1A1 TRP 624 HB3 0.16 -0.01 0.02 -0.04 3.23 3.35 3kt1A1 TRP 624 HD1 0.19 0.13 -0.11 -0.04 7.22 7.39 3kt1A1 TRP 624 HE1 0.13 -0.02 -0.03 -0.04 10.20 10.23 3kt1A1 TRP 624 HE3 0.28 0.04 -0.06 -0.04 7.59 7.81 3kt1A1 TRP 624 HZ2 0.06 0.05 -0.06 -0.04 7.44 7.45 3kt1A1 TRP 624 HZ3 0.60 -0.05 -0.14 -0.04 7.13 7.50 3kt1A1 TRP 624 HH2 0.17 -0.00 -0.08 -0.04 7.19 7.24 3kt1A1 ASP 625 H 0.25 0.58 0.32 -0.55 8.40 9.00 3kt1A1 ASP 625 HA 0.11 0.14 0.57 -0.75 4.63 4.70 3kt1A1 ASP 625 HB2 -0.00 0.04 -0.07 -0.04 2.71 2.64 3kt1A1 ASP 625 HB3 0.02 -0.01 -0.14 -0.04 2.70 2.53 3kt1A1 VAL 626 H 0.01 0.53 0.31 -0.55 8.24 8.55 3kt1A1 VAL 626 HA 0.04 0.24 1.10 -0.75 4.13 4.75 3kt1A1 VAL 626 HB -0.06 -0.09 0.15 -0.04 2.12 2.08 3kt1A1 VAL 626 HG13 -0.08 0.02 -0.13 -0.04 0.97 0.74 3kt1A1 VAL 626 HG23 0.04 -0.01 -0.08 -0.04 0.95 0.86 3kt1A1 LYS 627 H -0.02 0.67 0.29 -0.55 8.42 8.81 3kt1A1 LYS 627 HA -0.10 0.26 0.89 -0.75 4.32 4.61 3kt1A1 LYS 627 HB2 -0.07 -0.03 -0.07 -0.04 1.87 1.66 3kt1A1 LYS 627 HB3 -0.06 -0.04 0.06 -0.04 1.79 1.72 3kt1A1 LYS 627 HG2 -0.10 -0.01 -0.14 -0.04 1.46 1.17 3kt1A1 LYS 627 HG3 -0.13 -0.01 -0.30 -0.04 1.46 0.98 3kt1A1 LYS 627 HD2 -0.11 -0.01 -0.14 -0.04 1.69 1.40 3kt1A1 LYS 627 HD3 -0.12 0.18 0.10 -0.04 1.68 1.80 3kt1A1 LYS 627 HE2 -0.09 -0.07 -0.09 -0.04 2.99 2.71 3kt1A1 LYS 627 HE3 -0.10 -0.02 -0.14 -0.04 2.99 2.69 3kt1A1 MET 628 H -0.21 0.75 0.39 -0.55 8.47 8.86 3kt1A1 MET 628 HA -0.43 0.35 1.14 -0.75 4.52 4.83 3kt1A1 MET 628 HB2 -0.46 -0.13 0.10 -0.04 2.15 1.62 3kt1A1 MET 628 HB3 -1.15 0.03 0.01 -0.04 2.03 0.89 3kt1A1 MET 628 HG2 -0.16 0.03 -0.15 -0.04 2.63 2.30 3kt1A1 MET 628 HG3 -0.16 -0.06 -0.60 -0.04 2.56 1.70 3kt1A1 MET 628 HE3 -0.59 0.00 -0.14 -0.04 2.10 1.33 3kt1A1 LYS 629 H -0.72 0.51 0.37 -0.55 8.42 8.02 3kt1A1 LYS 629 HA -0.37 0.33 1.07 -0.75 4.32 4.60 3kt1A1 LYS 629 HB2 -0.23 -0.04 0.03 -0.04 1.87 1.59 3kt1A1 LYS 629 HB3 -0.15 0.00 -0.09 -0.04 1.79 1.51 3kt1A1 LYS 629 HG2 -0.12 0.05 -0.08 -0.04 1.46 1.27 3kt1A1 LYS 629 HG3 -0.20 -0.05 -0.52 -0.04 1.46 0.65 3kt1A1 LYS 629 HD2 -0.13 -0.01 -0.17 -0.04 1.69 1.34 3kt1A1 LYS 629 HD3 -0.11 -0.01 -0.14 -0.04 1.68 1.38 3kt1A1 LYS 629 HE2 -0.08 0.02 -0.14 -0.04 2.99 2.74 3kt1A1 LYS 629 HE3 -0.11 -0.02 -0.18 -0.04 2.99 2.64 3kt1A1 TRP 630 H 0.15 0.79 0.32 -0.55 7.97 8.69 3kt1A1 TRP 630 HA 0.02 0.16 0.87 -0.75 4.62 4.92 3kt1A1 TRP 630 HB2 -0.00 -0.06 0.01 -0.04 3.23 3.13 3kt1A1 TRP 630 HB3 -0.00 0.06 0.11 -0.04 3.23 3.36 3kt1A1 TRP 630 HD1 0.03 0.20 0.13 -0.04 7.22 7.54 3kt1A1 TRP 630 HE1 0.11 0.03 -0.06 -0.04 10.20 10.24 3kt1A1 TRP 630 HE3 0.01 0.07 -0.29 -0.04 7.59 7.34 3kt1A1 TRP 630 HZ2 0.31 0.05 -0.09 -0.04 7.44 7.66 3kt1A1 TRP 630 HZ3 0.06 -0.02 -0.29 -0.04 7.13 6.84 3kt1A1 TRP 630 HH2 0.34 -0.02 -0.11 -0.04 7.19 7.35 3kt1A1 ASP 631 H 0.18 0.07 0.08 -0.55 8.40 8.18 3kt1A1 ASP 631 HA 0.15 0.24 0.88 -0.75 4.63 5.15 3kt1A1 ASP 631 HB2 0.12 -0.11 0.02 -0.04 2.71 2.70 3kt1A1 ASP 631 HB3 0.11 0.09 0.04 -0.04 2.70 2.90 3kt1A1 VAL 632 H 0.11 0.37 0.21 -0.55 8.24 8.38 3kt1A1 VAL 632 HA 0.05 0.21 0.94 -0.75 4.13 4.57 3kt1A1 VAL 632 HB -0.00 0.07 -0.20 -0.04 2.12 1.95 3kt1A1 VAL 632 HG13 -0.01 -0.01 -0.48 -0.04 0.97 0.42 3kt1A1 VAL 632 HG23 0.08 0.00 -0.14 -0.04 0.95 0.85 3kt1A1 LYS 633 H 0.02 0.68 0.25 -0.55 8.42 8.82 3kt1A1 LYS 633 HA 0.03 0.14 0.94 -0.75 4.32 4.68 3kt1A1 LYS 633 HB2 0.02 -0.05 -0.04 -0.04 1.87 1.77 3kt1A1 LYS 633 HB3 0.04 -0.04 -0.18 -0.04 1.79 1.56 3kt1A1 LYS 633 HG2 0.05 0.10 -0.04 -0.04 1.46 1.53 3kt1A1 LYS 633 HG3 0.03 0.00 -0.11 -0.04 1.46 1.34 3kt1A1 LYS 633 HD2 0.03 -0.05 -0.08 -0.04 1.69 1.55 3kt1A1 LYS 633 HD3 0.05 -0.02 -0.09 -0.04 1.68 1.57 3kt1A1 LYS 633 HE2 0.07 0.01 -0.09 -0.04 2.99 2.94 3kt1A1 LYS 633 HE3 0.06 0.04 -0.10 -0.04 2.99 2.95 3kt1A1 SER 634 H 0.01 0.34 0.22 -0.55 8.46 8.49 3kt1A1 SER 634 HA 0.01 0.17 0.42 -0.75 4.49 4.33 3kt1A1 SER 634 HB2 0.01 0.07 0.03 -0.04 3.95 4.02 3kt1A1 SER 634 HB3 0.01 0.01 0.10 -0.04 3.93 4.01 3kt1A1 CYS 635 H 0.01 -0.06 -0.14 -0.55 8.50 7.76 3kt1A1 CYS 635 HA 0.01 -0.06 0.11 -0.75 4.58 3.88 3kt1A1 CYS 635 HB2 -0.00 0.32 -0.35 -0.04 2.97 2.90 3kt1A1 CYS 635 HB3 0.01 0.14 0.02 -0.04 2.97 3.10