============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 81 rings ring int. center anis. iso. TRP 24 1.040 50.296 90.322 9.496 -99.200 -91.000 TRP6 24 1.020 51.064 88.350 10.550 -99.200 -91.000 TYR 56 0.840 63.598 93.582 22.458 -99.200 -91.000 PHE 61 1.000 46.332 86.776 14.001 -99.200 -91.000 TRP 71 1.040 36.125 92.551 15.526 -99.200 -91.000 TRP6 71 1.020 37.028 91.545 13.589 -99.200 -91.000 PHE 77 1.000 53.549 87.955 21.769 -99.200 -91.000 PHE 87 1.000 56.165 79.413 30.510 -99.200 -91.000 TRP 88 1.040 54.820 69.967 34.586 -99.200 -91.000 TRP6 88 1.020 56.010 68.424 33.251 -99.200 -91.000 HIS 96 0.900 33.110 62.848 29.038 -99.200 -91.000 TYR 115 0.840 44.830 83.762 28.173 -99.200 -91.000 PHE 116 1.000 43.757 90.820 26.237 -99.200 -91.000 PHE 124 1.000 58.604 87.474 28.514 -99.200 -91.000 TYR 127 0.840 62.442 90.459 26.356 -99.200 -91.000 PHE 130 1.000 50.211 95.631 20.646 -99.200 -91.000 TYR 144 0.840 48.747 101.111 22.116 -99.200 -91.000 TYR 146 0.840 49.222 92.344 24.913 -99.200 -91.000 TRP 153 1.040 54.607 84.437 26.018 -99.200 -91.000 TRP6 153 1.020 54.406 84.752 28.347 -99.200 -91.000 PHE 160 1.000 42.781 82.774 33.137 -99.200 -91.000 PHE 171 1.000 33.843 80.254 46.806 -99.200 -91.000 TYR 181 0.840 34.405 68.972 37.480 -99.200 -91.000 TYR 183 0.840 39.257 73.335 29.631 -99.200 -91.000 TYR 188 0.840 29.078 71.834 36.870 -99.200 -91.000 HIS 198 0.900 24.122 77.090 43.236 -99.200 -91.000 HIS 208 0.900 37.866 84.426 46.581 -99.200 -91.000 TRP 212 1.040 41.757 87.217 45.140 -99.200 -91.000 TRP6 212 1.020 43.918 87.932 45.729 -99.200 -91.000 HIS 221 0.900 25.435 78.775 30.194 -99.200 -91.000 PHE 227 1.000 22.983 75.133 34.323 -99.200 -91.000 TRP 229 1.040 31.310 72.962 31.861 -99.200 -91.000 TRP6 229 1.020 31.794 70.675 32.060 -99.200 -91.000 TYR 232 0.840 30.837 67.457 26.698 -99.200 -91.000 HIS 235 0.900 19.543 68.762 28.616 -99.200 -91.000 TRP 239 1.040 26.575 63.309 29.858 -99.200 -91.000 TRP6 239 1.020 27.767 63.051 27.842 -99.200 -91.000 TRP 252 1.040 34.894 63.294 1.873 -99.200 -91.000 TRP6 252 1.020 32.967 62.172 1.088 -99.200 -91.000 TRP 266 1.040 33.089 66.120 19.555 -99.200 -91.000 TRP6 266 1.020 33.871 66.716 21.699 -99.200 -91.000 TYR 271 0.840 25.918 60.705 18.391 -99.200 -91.000 HIS 315 0.900 19.658 60.239 27.568 -99.200 -91.000 TYR 318 0.840 24.713 65.058 34.452 -99.200 -91.000 TYR 319 0.840 30.892 58.114 39.578 -99.200 -91.000 TRP 337 1.040 38.735 45.369 19.723 -99.200 -91.000 TRP6 337 1.020 38.013 43.377 20.756 -99.200 -91.000 TYR 339 0.840 35.366 52.530 25.650 -99.200 -91.000 TYR 342 0.840 26.183 49.093 31.876 -99.200 -91.000 PHE 346 1.000 19.488 48.103 27.449 -99.200 -91.000 TYR 354 0.840 42.719 49.548 21.657 -99.200 -91.000 HIS 361 0.900 53.724 39.438 12.478 -99.200 -91.000 TRP 383 1.040 33.247 58.137 36.075 -99.200 -91.000 TRP6 383 1.020 33.743 56.977 34.088 -99.200 -91.000 PHE 389 1.000 37.028 46.537 32.148 -99.200 -91.000 TRP 398 1.040 41.849 35.761 31.279 -99.200 -91.000 TRP6 398 1.020 42.969 37.316 29.911 -99.200 -91.000 TRP 401 1.040 46.292 35.461 25.986 -99.200 -91.000 TRP6 401 1.020 47.608 35.173 24.049 -99.200 -91.000 TRP 402 1.040 46.136 32.096 33.124 -99.200 -91.000 TRP6 402 1.020 47.438 32.890 34.909 -99.200 -91.000 TYR 405 0.840 51.361 36.680 25.589 -99.200 -91.000 TRP 406 1.040 56.134 34.930 25.539 -99.200 -91.000 TRP6 406 1.020 55.394 33.873 23.565 -99.200 -91.000 TRP 410 1.040 44.541 40.303 36.487 -99.200 -91.000 TRP6 410 1.020 43.971 42.397 37.410 -99.200 -91.000 TRP 414 1.040 37.460 38.880 33.340 -99.200 -91.000 TRP6 414 1.020 36.645 37.445 31.664 -99.200 -91.000 PHE 416 1.000 30.315 34.693 27.507 -99.200 -91.000 TRP 426 1.040 40.169 33.344 15.210 -99.200 -91.000 TRP6 426 1.020 38.633 33.383 13.415 -99.200 -91.000 TYR 427 0.840 46.892 29.535 15.332 -99.200 -91.000 PHE 440 1.000 55.970 18.195 6.269 -99.200 -91.000 TYR 441 0.840 63.518 16.921 11.374 -99.200 -91.000 TYR 457 0.840 58.251 20.149 2.179 -99.200 -91.000 TYR 483 0.840 52.067 29.590 2.613 -99.200 -91.000 TYR 501 0.840 60.838 36.883 11.958 -99.200 -91.000 TYR 532 0.840 55.909 19.610 19.348 -99.200 -91.000 TRP 535 1.040 64.950 27.147 17.836 -99.200 -91.000 TRP6 535 1.020 66.724 26.763 19.348 -99.200 -91.000 HIS 539 0.900 73.814 27.591 10.654 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kk1A1 PRO 1 HA 0.04 -0.09 0.20 -0.51 4.44 4.08 3kk1A1 PRO 1 HB2 0.04 0.07 -0.12 -0.04 2.28 2.24 3kk1A1 PRO 1 HB3 0.02 -0.04 0.04 -0.04 2.02 2.00 3kk1A1 PRO 1 HG2 0.03 -0.02 -0.06 -0.04 2.03 1.94 3kk1A1 PRO 1 HG3 0.02 -0.07 0.01 -0.04 2.03 1.95 3kk1A1 PRO 1 HD2 0.06 -0.00 0.01 -0.04 3.68 3.70 3kk1A1 PRO 1 HD3 0.04 -0.10 0.00 -0.04 3.65 3.55 3kk1A1 ILE 2 H 0.05 0.09 0.10 -0.55 8.25 7.94 3kk1A1 ILE 2 HA 0.10 0.25 1.02 -0.75 4.18 4.79 3kk1A1 ILE 2 HB 0.05 -0.09 0.06 -0.04 1.89 1.87 3kk1A1 ILE 2 HG12 0.08 0.12 -0.11 -0.04 1.49 1.53 3kk1A1 ILE 2 HG13 0.05 -0.07 -0.14 -0.04 1.21 1.02 3kk1A1 ILE 2 HG23 0.08 0.04 -0.20 -0.04 0.93 0.80 3kk1A1 ILE 2 HD13 0.04 -0.03 -0.22 -0.04 0.88 0.63 3kk1A1 SER 3 H 0.11 0.81 0.34 -0.55 8.46 9.17 3kk1A1 SER 3 HA 0.14 0.10 0.29 -0.75 4.49 4.27 3kk1A1 SER 3 HB2 0.12 0.06 0.25 -0.04 3.95 4.34 3kk1A1 SER 3 HB3 0.10 -0.10 0.31 -0.04 3.93 4.20 3kk1A1 PRO 4 HA 0.09 0.07 0.49 -0.51 4.44 4.57 3kk1A1 PRO 4 HB2 0.03 -0.08 0.13 -0.04 2.28 2.33 3kk1A1 PRO 4 HB3 -0.01 -0.01 0.15 -0.04 2.02 2.11 3kk1A1 PRO 4 HG2 0.03 -0.03 0.01 -0.04 2.03 2.00 3kk1A1 PRO 4 HG3 -0.22 0.12 0.13 -0.04 2.03 2.03 3kk1A1 PRO 4 HD2 0.26 0.20 0.07 -0.04 3.68 4.17 3kk1A1 PRO 4 HD3 0.05 0.18 0.06 -0.04 3.65 3.89 3kk1A1 ILE 5 H 0.23 0.04 -0.79 -0.55 8.25 7.18 3kk1A1 ILE 5 HA 0.23 -0.03 0.38 -0.75 4.18 4.01 3kk1A1 ILE 5 HB 0.05 0.01 0.08 -0.04 1.89 2.00 3kk1A1 ILE 5 HG12 -0.05 0.18 0.05 -0.04 1.49 1.63 3kk1A1 ILE 5 HG13 -0.20 -0.09 0.10 -0.04 1.21 0.98 3kk1A1 ILE 5 HG23 0.03 0.04 -0.15 -0.04 0.93 0.81 3kk1A1 ILE 5 HD13 -0.18 -0.01 0.06 -0.04 0.88 0.71 3kk1A1 GLU 6 H 0.04 0.03 0.16 -0.55 8.60 8.29 3kk1A1 GLU 6 HA 0.05 0.04 0.53 -0.75 4.29 4.16 3kk1A1 GLU 6 HB2 0.01 0.07 0.02 -0.04 2.09 2.16 3kk1A1 GLU 6 HB3 0.03 -0.06 0.13 -0.04 1.99 2.05 3kk1A1 GLU 6 HG2 0.07 0.02 0.15 -0.04 2.34 2.54 3kk1A1 GLU 6 HG3 0.01 -0.01 0.12 -0.04 2.34 2.42 3kk1A1 THR 7 H 0.04 0.00 0.11 -0.55 8.28 7.88 3kk1A1 THR 7 HA 0.03 0.24 0.40 -0.75 4.39 4.31 3kk1A1 THR 7 HB 0.05 -0.08 -0.09 -0.04 4.32 4.15 3kk1A1 THR 7 HG23 0.05 0.06 -0.30 -0.04 1.22 0.99 3kk1A1 VAL 8 H 0.04 0.16 0.11 -0.55 8.24 8.00 3kk1A1 VAL 8 HA 0.03 0.25 0.93 -0.75 4.13 4.59 3kk1A1 VAL 8 HB 0.05 -0.08 0.12 -0.04 2.12 2.18 3kk1A1 VAL 8 HG13 0.07 0.02 -0.11 -0.04 0.97 0.90 3kk1A1 VAL 8 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.87 3kk1A1 PRO 9 HA 0.07 -0.05 0.39 -0.51 4.44 4.34 3kk1A1 PRO 9 HB2 0.05 0.02 -0.05 -0.04 2.28 2.26 3kk1A1 PRO 9 HB3 0.04 -0.00 0.04 -0.04 2.02 2.07 3kk1A1 PRO 9 HG2 0.03 0.03 0.09 -0.04 2.03 2.14 3kk1A1 PRO 9 HG3 0.03 0.04 0.06 -0.04 2.03 2.11 3kk1A1 PRO 9 HD2 0.03 0.11 0.20 -0.04 3.68 3.98 3kk1A1 PRO 9 HD3 0.03 0.22 0.11 -0.04 3.65 3.97 3kk1A1 VAL 10 H 0.10 0.14 0.14 -0.55 8.24 8.07 3kk1A1 VAL 10 HA 0.05 0.19 0.90 -0.75 4.13 4.52 3kk1A1 VAL 10 HB -0.20 -0.08 0.06 -0.04 2.12 1.85 3kk1A1 VAL 10 HG13 -0.06 0.01 -0.14 -0.04 0.97 0.74 3kk1A1 VAL 10 HG23 0.14 0.07 -0.15 -0.04 0.95 0.97 3kk1A1 LYS 11 H 0.04 0.20 0.16 -0.55 8.42 8.26 3kk1A1 LYS 11 HA 0.25 0.16 1.01 -0.75 4.32 4.99 3kk1A1 LYS 11 HB2 0.04 -0.01 0.05 -0.04 1.87 1.90 3kk1A1 LYS 11 HB3 0.07 0.15 0.13 -0.04 1.79 2.10 3kk1A1 LYS 11 HG2 0.09 0.01 -0.11 -0.04 1.46 1.41 3kk1A1 LYS 11 HG3 0.06 -0.10 -0.25 -0.04 1.46 1.13 3kk1A1 LYS 11 HD2 0.03 0.06 -0.00 -0.04 1.69 1.74 3kk1A1 LYS 11 HD3 0.04 -0.03 -0.04 -0.04 1.68 1.60 3kk1A1 LYS 11 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 3kk1A1 LYS 11 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 3kk1A1 LEU 12 H 0.13 0.09 0.11 -0.55 8.37 8.15 3kk1A1 LEU 12 HA 0.09 0.09 0.77 -0.75 4.35 4.56 3kk1A1 LEU 12 HB2 -0.08 -0.05 -0.01 -0.04 1.64 1.46 3kk1A1 LEU 12 HB3 -0.11 0.19 0.02 -0.04 1.64 1.70 3kk1A1 LEU 12 HG -0.51 -0.09 -0.01 -0.04 1.64 0.98 3kk1A1 LEU 12 HD13 -0.87 0.01 -0.23 -0.04 0.93 -0.21 3kk1A1 LEU 12 HD23 -0.34 -0.00 -0.14 -0.04 0.89 0.37 3kk1A1 LYS 13 H 0.01 0.76 0.18 -0.55 8.42 8.82 3kk1A1 LYS 13 HA -0.00 0.02 0.60 -0.75 4.32 4.18 3kk1A1 LYS 13 HB2 0.00 0.05 0.06 -0.04 1.87 1.94 3kk1A1 LYS 13 HB3 0.00 -0.02 0.04 -0.04 1.79 1.77 3kk1A1 LYS 13 HG2 -0.01 -0.15 -0.03 -0.04 1.46 1.22 3kk1A1 LYS 13 HG3 0.00 0.04 -0.58 -0.04 1.46 0.88 3kk1A1 LYS 13 HD2 0.02 0.21 -0.06 -0.04 1.69 1.81 3kk1A1 LYS 13 HD3 0.01 -0.11 -0.02 -0.04 1.68 1.52 3kk1A1 LYS 13 HE2 -0.01 -0.18 -0.03 -0.04 2.99 2.73 3kk1A1 LYS 13 HE3 -0.00 0.30 -0.07 -0.04 2.99 3.17 3kk1A1 PRO 14 HA 0.01 0.01 0.35 -0.51 4.44 4.30 3kk1A1 PRO 14 HB2 0.01 0.01 0.04 -0.04 2.28 2.29 3kk1A1 PRO 14 HB3 0.01 -0.01 0.11 -0.04 2.02 2.10 3kk1A1 PRO 14 HG2 0.00 0.01 0.09 -0.04 2.03 2.10 3kk1A1 PRO 14 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 3kk1A1 PRO 14 HD2 -0.00 0.09 0.19 -0.04 3.68 3.91 3kk1A1 PRO 14 HD3 -0.00 0.15 0.25 -0.04 3.65 4.00 3kk1A1 GLY 15 H 0.01 0.11 0.15 -0.55 8.43 8.15 3kk1A1 GLY 15 HA2 0.01 -0.04 0.37 -0.51 4.01 3.84 3kk1A1 GLY 15 HA3 0.01 0.05 0.26 -0.51 4.01 3.82 3kk1A1 MET 16 H -0.00 0.42 -0.64 -0.55 8.47 7.70 3kk1A1 MET 16 HA 0.00 0.07 0.70 -0.75 4.52 4.55 3kk1A1 MET 16 HB2 -0.03 0.11 0.05 -0.04 2.15 2.24 3kk1A1 MET 16 HB3 -0.02 -0.04 0.14 -0.04 2.03 2.07 3kk1A1 MET 16 HG2 0.01 -0.09 -0.11 -0.04 2.63 2.40 3kk1A1 MET 16 HG3 0.00 0.19 -0.08 -0.04 2.56 2.63 3kk1A1 MET 16 HE3 0.01 -0.02 -0.02 -0.04 2.10 2.03 3kk1A1 ASP 17 H -0.00 0.14 0.17 -0.55 8.40 8.16 3kk1A1 ASP 17 HA -0.02 0.16 0.85 -0.75 4.63 4.87 3kk1A1 ASP 17 HB2 0.07 0.00 -0.05 -0.04 2.71 2.69 3kk1A1 ASP 17 HB3 0.08 0.03 0.03 -0.04 2.70 2.80 3kk1A1 GLY 18 H 0.15 0.07 0.12 -0.55 8.43 8.22 3kk1A1 GLY 18 HA2 -0.39 0.12 0.47 -0.51 4.01 3.70 3kk1A1 GLY 18 HA3 -0.58 0.03 0.32 -0.51 4.01 3.27 3kk1A1 PRO 19 HA 0.11 0.01 0.40 -0.51 4.44 4.45 3kk1A1 PRO 19 HB2 0.13 0.17 0.07 -0.04 2.28 2.60 3kk1A1 PRO 19 HB3 0.12 -0.11 0.04 -0.04 2.02 2.03 3kk1A1 PRO 19 HG2 0.16 0.09 0.14 -0.04 2.03 2.39 3kk1A1 PRO 19 HG3 0.18 -0.04 0.12 -0.04 2.03 2.25 3kk1A1 PRO 19 HD2 -0.10 0.10 0.28 -0.04 3.68 3.91 3kk1A1 PRO 19 HD3 -0.09 0.10 0.24 -0.04 3.65 3.86 3kk1A1 LYS 20 H 0.11 0.16 0.10 -0.55 8.42 8.24 3kk1A1 LYS 20 HA 0.10 0.15 0.80 -0.75 4.32 4.63 3kk1A1 LYS 20 HB2 0.05 -0.07 0.23 -0.04 1.87 2.04 3kk1A1 LYS 20 HB3 0.03 0.09 0.08 -0.04 1.79 1.94 3kk1A1 LYS 20 HG2 0.17 0.06 -0.50 -0.04 1.46 1.14 3kk1A1 LYS 20 HG3 0.10 0.02 -0.04 -0.04 1.46 1.50 3kk1A1 LYS 20 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.56 3kk1A1 LYS 20 HD3 -0.11 0.09 -0.14 -0.04 1.68 1.48 3kk1A1 LYS 20 HE2 0.04 0.03 -0.10 -0.04 2.99 2.92 3kk1A1 LYS 20 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.91 3kk1A1 VAL 21 H 0.07 0.58 -0.10 -0.55 8.24 8.24 3kk1A1 VAL 21 HA 0.05 0.08 0.85 -0.75 4.13 4.36 3kk1A1 VAL 21 HB 0.06 0.08 0.15 -0.04 2.12 2.37 3kk1A1 VAL 21 HG13 0.06 -0.00 -0.10 -0.04 0.97 0.89 3kk1A1 VAL 21 HG23 0.08 -0.05 -0.16 -0.04 0.95 0.77 3kk1A1 LYS 22 H 0.04 0.09 0.07 -0.55 8.42 8.07 3kk1A1 LYS 22 HA 0.00 0.07 0.09 -0.75 4.32 3.72 3kk1A1 LYS 22 HB2 0.03 -0.02 0.07 -0.04 1.87 1.91 3kk1A1 LYS 22 HB3 0.02 0.04 0.02 -0.04 1.79 1.83 3kk1A1 LYS 22 HG2 0.02 -0.02 -0.07 -0.04 1.46 1.35 3kk1A1 LYS 22 HG3 0.01 -0.00 -0.03 -0.04 1.46 1.40 3kk1A1 LYS 22 HD2 -0.00 -0.00 -0.07 -0.04 1.69 1.57 3kk1A1 LYS 22 HD3 0.01 -0.00 -0.18 -0.04 1.68 1.46 3kk1A1 LYS 22 HE2 -0.00 -0.02 -0.09 -0.04 2.99 2.84 3kk1A1 LYS 22 HE3 -0.00 0.13 -0.17 -0.04 2.99 2.92 3kk1A1 GLN 23 H -0.02 0.07 0.09 -0.55 8.47 8.07 3kk1A1 GLN 23 HA -0.24 -0.05 0.34 -0.75 4.36 3.66 3kk1A1 GLN 23 HB2 -0.06 0.03 0.18 -0.04 2.15 2.26 3kk1A1 GLN 23 HB3 -0.02 -0.02 0.06 -0.04 2.02 2.00 3kk1A1 GLN 23 HG2 -0.04 0.02 0.17 -0.04 2.40 2.51 3kk1A1 GLN 23 HG3 -0.09 0.31 0.20 -0.04 2.39 2.77 3kk1A1 GLN 23 HE21 -0.16 -0.05 0.24 -0.04 6.97 6.96 3kk1A1 GLN 23 HE22 -0.07 0.07 0.20 -0.04 7.69 7.86 3kk1A1 TRP 24 H -0.43 0.04 0.25 -0.55 7.97 7.28 3kk1A1 TRP 24 HA 0.01 0.22 0.90 -0.75 4.62 5.01 3kk1A1 TRP 24 HB2 -0.00 0.02 0.17 -0.04 3.23 3.39 3kk1A1 TRP 24 HB3 0.01 0.03 0.08 -0.04 3.23 3.30 3kk1A1 TRP 24 HD1 0.02 0.07 -0.59 -0.04 7.22 6.68 3kk1A1 TRP 24 HE1 0.02 -0.03 -0.03 -0.04 10.20 10.12 3kk1A1 TRP 24 HE3 -0.00 0.06 0.01 -0.04 7.59 7.61 3kk1A1 TRP 24 HZ2 -0.39 -0.05 -0.13 -0.04 7.44 6.83 3kk1A1 TRP 24 HZ3 -0.02 0.00 0.01 -0.04 7.13 7.08 3kk1A1 TRP 24 HH2 -0.13 -0.04 -0.04 -0.04 7.19 6.94 3kk1A1 PRO 25 HA 0.15 0.04 0.50 -0.51 4.44 4.62 3kk1A1 PRO 25 HB2 0.07 -0.00 -0.00 -0.04 2.28 2.30 3kk1A1 PRO 25 HB3 0.08 0.04 0.10 -0.04 2.02 2.19 3kk1A1 PRO 25 HG2 0.02 0.00 0.14 -0.04 2.03 2.16 3kk1A1 PRO 25 HG3 0.05 0.04 0.10 -0.04 2.03 2.17 3kk1A1 PRO 25 HD2 0.22 0.08 0.24 -0.04 3.68 4.18 3kk1A1 PRO 25 HD3 0.16 0.17 0.19 -0.04 3.65 4.13 3kk1A1 LEU 26 H 0.12 0.18 0.25 -0.55 8.37 8.38 3kk1A1 LEU 26 HA 0.20 0.11 0.86 -0.75 4.35 4.76 3kk1A1 LEU 26 HB2 0.13 0.12 0.17 -0.04 1.64 2.02 3kk1A1 LEU 26 HB3 0.07 0.03 0.07 -0.04 1.64 1.77 3kk1A1 LEU 26 HG 0.08 0.06 0.05 -0.04 1.64 1.79 3kk1A1 LEU 26 HD13 0.06 -0.08 0.00 -0.04 0.93 0.87 3kk1A1 LEU 26 HD23 0.34 -0.00 0.15 -0.04 0.89 1.34 3kk1A1 THR 27 H 0.09 0.12 0.20 -0.55 8.28 8.13 3kk1A1 THR 27 HA 0.04 0.13 0.44 -0.75 4.39 4.25 3kk1A1 THR 27 HB 0.04 -0.08 0.12 -0.04 4.32 4.35 3kk1A1 THR 27 HG23 0.04 -0.10 0.14 -0.04 1.22 1.26 3kk1A1 GLU 28 H 0.02 0.18 0.22 -0.55 8.60 8.47 3kk1A1 GLU 28 HA -0.01 0.18 0.63 -0.75 4.29 4.34 3kk1A1 GLU 28 HB2 0.01 0.08 0.14 -0.04 2.09 2.28 3kk1A1 GLU 28 HB3 0.01 -0.02 0.19 -0.04 1.99 2.13 3kk1A1 GLU 28 HG2 0.01 0.05 0.00 -0.04 2.34 2.36 3kk1A1 GLU 28 HG3 0.00 0.01 -0.25 -0.04 2.34 2.06 3kk1A1 GLU 29 H 0.01 0.11 0.02 -0.55 8.60 8.19 3kk1A1 GLU 29 HA -0.02 0.14 0.37 -0.75 4.29 4.03 3kk1A1 GLU 29 HB2 0.07 0.03 0.11 -0.04 2.09 2.26 3kk1A1 GLU 29 HB3 0.07 -0.02 0.07 -0.04 1.99 2.07 3kk1A1 GLU 29 HG2 0.15 0.01 -0.18 -0.04 2.34 2.28 3kk1A1 GLU 29 HG3 0.14 0.02 0.07 -0.04 2.34 2.53 3kk1A1 LYS 30 H -0.10 0.05 -0.50 -0.55 8.42 7.32 3kk1A1 LYS 30 HA -0.76 0.17 0.57 -0.75 4.32 3.54 3kk1A1 LYS 30 HB2 -0.07 0.02 0.06 -0.04 1.87 1.84 3kk1A1 LYS 30 HB3 -0.19 0.04 0.02 -0.04 1.79 1.62 3kk1A1 LYS 30 HG2 -0.46 0.11 -0.01 -0.04 1.46 1.06 3kk1A1 LYS 30 HG3 -0.06 -0.12 -0.04 -0.04 1.46 1.20 3kk1A1 LYS 30 HD2 0.11 -0.11 0.12 -0.04 1.69 1.76 3kk1A1 LYS 30 HD3 0.17 -0.03 0.16 -0.04 1.68 1.94 3kk1A1 LYS 30 HE2 0.46 0.13 0.10 -0.04 2.99 3.63 3kk1A1 LYS 30 HE3 0.21 -0.08 0.06 -0.04 2.99 3.15 3kk1A1 ILE 31 H -0.09 0.33 -0.16 -0.55 8.25 7.78 3kk1A1 ILE 31 HA -0.06 0.09 0.54 -0.75 4.18 3.99 3kk1A1 ILE 31 HB -0.03 0.01 0.14 -0.04 1.89 1.97 3kk1A1 ILE 31 HG12 0.00 0.00 0.06 -0.04 1.49 1.52 3kk1A1 ILE 31 HG13 -0.01 0.32 0.08 -0.04 1.21 1.56 3kk1A1 ILE 31 HG23 -0.01 -0.02 0.02 -0.04 0.93 0.88 3kk1A1 ILE 31 HD13 0.02 0.01 -0.05 -0.04 0.88 0.81 3kk1A1 LYS 32 H -0.10 0.41 -0.23 -0.55 8.42 7.94 3kk1A1 LYS 32 HA -0.06 0.05 0.50 -0.75 4.32 4.06 3kk1A1 LYS 32 HB2 -0.04 -0.00 0.09 -0.04 1.87 1.88 3kk1A1 LYS 32 HB3 -0.09 0.12 0.09 -0.04 1.79 1.87 3kk1A1 LYS 32 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.38 3kk1A1 LYS 32 HG3 -0.05 0.02 -0.28 -0.04 1.46 1.11 3kk1A1 LYS 32 HD2 -0.02 -0.02 0.07 -0.04 1.69 1.67 3kk1A1 LYS 32 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 3kk1A1 LYS 32 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 3kk1A1 LYS 32 HE3 0.00 0.01 -0.00 -0.04 2.99 2.95 3kk1A1 ALA 33 H -0.35 0.16 -0.41 -0.55 8.40 7.26 3kk1A1 ALA 33 HA -0.27 0.06 0.45 -0.75 4.34 3.83 3kk1A1 ALA 33 HB3 -1.08 0.04 0.10 -0.04 1.41 0.43 3kk1A1 LEU 34 H -0.21 0.70 -0.07 -0.55 8.37 8.23 3kk1A1 LEU 34 HA -0.10 0.02 0.26 -0.75 4.35 3.77 3kk1A1 LEU 34 HB2 -0.06 0.02 0.17 -0.04 1.64 1.72 3kk1A1 LEU 34 HB3 -0.02 -0.03 -0.02 -0.04 1.64 1.53 3kk1A1 LEU 34 HG -0.17 0.21 -0.00 -0.04 1.64 1.64 3kk1A1 LEU 34 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.70 3kk1A1 LEU 34 HD23 -0.09 0.00 -0.12 -0.04 0.89 0.64 3kk1A1 VAL 35 H -0.05 0.62 -0.12 -0.55 8.24 8.14 3kk1A1 VAL 35 HA 0.01 0.04 0.51 -0.75 4.13 3.94 3kk1A1 VAL 35 HB 0.01 -0.03 0.01 -0.04 2.12 2.06 3kk1A1 VAL 35 HG13 0.02 0.01 0.00 -0.04 0.97 0.96 3kk1A1 VAL 35 HG23 -0.02 0.11 0.04 -0.04 0.95 1.04 3kk1A1 GLU 36 H -0.05 0.37 -0.34 -0.55 8.60 8.04 3kk1A1 GLU 36 HA -0.01 0.04 0.43 -0.75 4.29 4.00 3kk1A1 GLU 36 HB2 -0.03 0.24 0.17 -0.04 2.09 2.43 3kk1A1 GLU 36 HB3 -0.01 0.03 0.05 -0.04 1.99 2.01 3kk1A1 GLU 36 HG2 0.01 -0.02 0.01 -0.04 2.34 2.31 3kk1A1 GLU 36 HG3 0.01 -0.02 -0.00 -0.04 2.34 2.30 3kk1A1 ILE 37 H -0.04 0.55 -0.12 -0.55 8.25 8.09 3kk1A1 ILE 37 HA 0.01 0.04 0.53 -0.75 4.18 4.01 3kk1A1 ILE 37 HB -0.04 0.10 0.14 -0.04 1.89 2.05 3kk1A1 ILE 37 HG12 0.06 -0.04 0.04 -0.04 1.49 1.51 3kk1A1 ILE 37 HG13 -0.00 0.22 0.07 -0.04 1.21 1.46 3kk1A1 ILE 37 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.76 3kk1A1 ILE 37 HD13 0.09 -0.03 -0.10 -0.04 0.88 0.79 3kk1A1 CYS 38 H -0.08 0.61 -0.11 -0.55 8.50 8.38 3kk1A1 CYS 38 HA -0.24 0.02 0.29 -0.75 4.58 3.90 3kk1A1 CYS 38 HB2 -0.11 0.05 0.16 -0.04 2.97 3.03 3kk1A1 CYS 38 HB3 -0.63 -0.04 -0.09 -0.04 2.97 2.17 3kk1A1 THR 39 H -0.04 0.73 -0.10 -0.55 8.28 8.32 3kk1A1 THR 39 HA 0.01 0.02 0.29 -0.75 4.39 3.95 3kk1A1 THR 39 HB 0.02 -0.04 0.07 -0.04 4.32 4.33 3kk1A1 THR 39 HG23 0.04 0.09 0.07 -0.04 1.22 1.38 3kk1A1 GLU 40 H -0.03 0.32 -0.45 -0.55 8.60 7.90 3kk1A1 GLU 40 HA -0.01 0.08 0.66 -0.75 4.29 4.26 3kk1A1 GLU 40 HB2 0.00 0.03 0.10 -0.04 2.09 2.19 3kk1A1 GLU 40 HB3 0.00 0.11 0.12 -0.04 1.99 2.18 3kk1A1 GLU 40 HG2 0.02 -0.03 0.00 -0.04 2.34 2.29 3kk1A1 GLU 40 HG3 0.02 0.02 -0.12 -0.04 2.34 2.22 3kk1A1 MET 41 H -0.08 0.52 0.00 -0.55 8.47 8.37 3kk1A1 MET 41 HA -0.05 0.08 0.45 -0.75 4.52 4.25 3kk1A1 MET 41 HB2 -0.23 0.06 0.13 -0.04 2.15 2.07 3kk1A1 MET 41 HB3 -0.23 -0.08 -0.07 -0.04 2.03 1.61 3kk1A1 MET 41 HG2 -0.05 0.00 0.03 -0.04 2.63 2.56 3kk1A1 MET 41 HG3 -0.09 0.25 0.01 -0.04 2.56 2.70 3kk1A1 MET 41 HE3 -0.74 0.01 -0.08 -0.04 2.10 1.25 3kk1A1 GLU 42 H -0.11 0.65 -0.21 -0.55 8.60 8.38 3kk1A1 GLU 42 HA -0.05 0.14 0.42 -0.75 4.29 4.05 3kk1A1 GLU 42 HB2 -0.09 -0.04 -0.02 -0.04 2.09 1.90 3kk1A1 GLU 42 HB3 0.02 0.04 0.06 -0.04 1.99 2.07 3kk1A1 GLU 42 HG2 0.06 0.14 0.11 -0.04 2.34 2.61 3kk1A1 GLU 42 HG3 0.27 -0.12 -0.05 -0.04 2.34 2.40 3kk1A1 LYS 43 H -0.01 0.38 -0.22 -0.55 8.42 8.01 3kk1A1 LYS 43 HA 0.00 0.00 0.58 -0.75 4.32 4.15 3kk1A1 LYS 43 HB2 -0.00 0.15 0.20 -0.04 1.87 2.18 3kk1A1 LYS 43 HB3 0.00 -0.06 0.04 -0.04 1.79 1.73 3kk1A1 LYS 43 HG2 0.01 -0.08 0.09 -0.04 1.46 1.44 3kk1A1 LYS 43 HG3 0.01 0.17 0.17 -0.04 1.46 1.76 3kk1A1 LYS 43 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 3kk1A1 LYS 43 HD3 0.01 -0.02 0.04 -0.04 1.68 1.67 3kk1A1 LYS 43 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 3kk1A1 LYS 43 HE3 0.01 -0.02 0.02 -0.04 2.99 2.95 3kk1A1 GLU 44 H -0.01 0.30 -0.57 -0.55 8.60 7.77 3kk1A1 GLU 44 HA 0.01 0.09 0.47 -0.75 4.29 4.11 3kk1A1 GLU 44 HB2 0.00 0.04 0.15 -0.04 2.09 2.24 3kk1A1 GLU 44 HB3 0.02 0.00 0.15 -0.04 1.99 2.12 3kk1A1 GLU 44 HG2 0.02 -0.04 -0.02 -0.04 2.34 2.25 3kk1A1 GLU 44 HG3 0.01 0.09 0.00 -0.04 2.34 2.40 3kk1A1 GLY 45 H -0.01 0.30 -0.46 -0.55 8.43 7.72 3kk1A1 GLY 45 HA2 -0.00 0.03 0.28 -0.51 4.01 3.81 3kk1A1 GLY 45 HA3 0.01 0.05 0.34 -0.51 4.01 3.90 3kk1A1 LYS 46 H -0.03 0.38 -0.32 -0.55 8.42 7.90 3kk1A1 LYS 46 HA 0.01 0.13 0.34 -0.75 4.32 4.04 3kk1A1 LYS 46 HB2 -0.10 -0.10 0.05 -0.04 1.87 1.67 3kk1A1 LYS 46 HB3 -0.10 -0.09 0.01 -0.04 1.79 1.56 3kk1A1 LYS 46 HG2 0.06 0.18 0.01 -0.04 1.46 1.66 3kk1A1 LYS 46 HG3 0.02 0.07 -0.08 -0.04 1.46 1.43 3kk1A1 LYS 46 HD2 0.01 -0.17 0.04 -0.04 1.69 1.53 3kk1A1 LYS 46 HD3 0.12 -0.00 0.07 -0.04 1.68 1.83 3kk1A1 LYS 46 HE2 0.06 -0.06 -0.01 -0.04 2.99 2.94 3kk1A1 LYS 46 HE3 0.12 -0.14 -0.02 -0.04 2.99 2.91 3kk1A1 ILE 47 H -0.10 0.19 -0.26 -0.55 8.25 7.53 3kk1A1 ILE 47 HA -0.09 0.13 0.65 -0.75 4.18 4.12 3kk1A1 ILE 47 HB -0.17 0.12 0.02 -0.04 1.89 1.82 3kk1A1 ILE 47 HG12 -0.26 -0.08 -0.26 -0.04 1.49 0.85 3kk1A1 ILE 47 HG13 -0.22 -0.02 -0.41 -0.04 1.21 0.53 3kk1A1 ILE 47 HG23 -0.56 -0.05 -0.25 -0.04 0.93 0.03 3kk1A1 ILE 47 HD13 -0.67 -0.00 -0.13 -0.04 0.88 0.03 3kk1A1 SER 48 H 0.01 0.56 0.20 -0.55 8.46 8.68 3kk1A1 SER 48 HA 0.04 0.16 0.90 -0.75 4.49 4.83 3kk1A1 SER 48 HB2 0.00 -0.04 -0.06 -0.04 3.95 3.81 3kk1A1 SER 48 HB3 -0.01 0.08 -0.10 -0.04 3.93 3.86 3kk1A1 LYS 49 H 0.03 0.14 0.14 -0.55 8.42 8.17 3kk1A1 LYS 49 HA -0.30 0.27 0.80 -0.75 4.32 4.33 3kk1A1 LYS 49 HB2 -0.10 -0.05 0.16 -0.04 1.87 1.83 3kk1A1 LYS 49 HB3 -0.23 0.08 0.11 -0.04 1.79 1.71 3kk1A1 LYS 49 HG2 -0.46 -0.00 0.04 -0.04 1.46 1.00 3kk1A1 LYS 49 HG3 -0.02 -0.02 0.10 -0.04 1.46 1.49 3kk1A1 LYS 49 HD2 -0.12 0.01 0.04 -0.04 1.69 1.57 3kk1A1 LYS 49 HD3 -0.19 -0.03 0.03 -0.04 1.68 1.45 3kk1A1 LYS 49 HE2 -0.01 0.03 0.03 -0.04 2.99 3.00 3kk1A1 LYS 49 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 3kk1A1 ILE 50 H -0.18 0.30 0.18 -0.55 8.25 8.00 3kk1A1 ILE 50 HA -0.07 0.12 0.80 -0.75 4.18 4.28 3kk1A1 ILE 50 HB -0.06 -0.03 0.07 -0.04 1.89 1.84 3kk1A1 ILE 50 HG12 -0.15 -0.05 -0.30 -0.04 1.49 0.95 3kk1A1 ILE 50 HG13 -0.11 0.01 -0.30 -0.04 1.21 0.78 3kk1A1 ILE 50 HG23 -0.04 0.01 -0.14 -0.04 0.93 0.72 3kk1A1 ILE 50 HD13 -0.05 0.02 -0.12 -0.04 0.88 0.69 3kk1A1 GLY 51 H -0.06 0.06 0.11 -0.55 8.43 8.00 3kk1A1 GLY 51 HA2 -0.08 0.27 0.88 -0.51 4.01 4.57 3kk1A1 GLY 51 HA3 -0.06 -0.00 0.36 -0.51 4.01 3.80 3kk1A1 PRO 52 HA -0.06 0.25 0.41 -0.51 4.44 4.54 3kk1A1 PRO 52 HB2 -0.04 0.03 0.05 -0.04 2.28 2.28 3kk1A1 PRO 52 HB3 -0.05 0.05 0.08 -0.04 2.02 2.06 3kk1A1 PRO 52 HG2 -0.04 0.02 -0.01 -0.04 2.03 1.96 3kk1A1 PRO 52 HG3 -0.04 0.04 0.05 -0.04 2.03 2.04 3kk1A1 PRO 52 HD2 -0.05 0.07 0.20 -0.04 3.68 3.86 3kk1A1 PRO 52 HD3 -0.06 0.18 0.16 -0.04 3.65 3.89 3kk1A1 GLU 53 H -0.05 -0.01 -0.58 -0.55 8.60 7.42 3kk1A1 GLU 53 HA -0.04 0.10 0.61 -0.75 4.29 4.20 3kk1A1 GLU 53 HB2 -0.03 0.04 -0.08 -0.04 2.09 1.97 3kk1A1 GLU 53 HB3 -0.03 0.00 0.08 -0.04 1.99 1.99 3kk1A1 GLU 53 HG2 -0.03 0.03 -0.01 -0.04 2.34 2.28 3kk1A1 GLU 53 HG3 -0.04 -0.04 -0.04 -0.04 2.34 2.18 3kk1A1 ASN 54 H -0.05 0.45 -0.21 -0.55 8.53 8.18 3kk1A1 ASN 54 HA -0.03 0.13 0.78 -0.75 4.76 4.89 3kk1A1 ASN 54 HB2 -0.02 -0.13 0.06 -0.04 2.88 2.75 3kk1A1 ASN 54 HB3 -0.03 0.09 0.13 -0.04 2.79 2.94 3kk1A1 ASN 54 HD21 0.04 0.16 0.12 -0.04 7.03 7.31 3kk1A1 ASN 54 HD22 -0.00 -0.10 -0.00 -0.04 7.74 7.60 3kk1A1 PRO 55 HA -0.16 0.07 0.42 -0.51 4.44 4.26 3kk1A1 PRO 55 HB2 -0.50 -0.00 -0.05 -0.04 2.28 1.68 3kk1A1 PRO 55 HB3 -0.27 -0.01 0.05 -0.04 2.02 1.75 3kk1A1 PRO 55 HG2 -2.02 -0.00 0.06 -0.04 2.03 0.03 3kk1A1 PRO 55 HG3 -0.50 -0.00 0.07 -0.04 2.03 1.55 3kk1A1 PRO 55 HD2 -0.15 0.04 0.29 -0.04 3.68 3.83 3kk1A1 PRO 55 HD3 -0.17 0.40 0.16 -0.04 3.65 4.00 3kk1A1 TYR 56 H -0.06 0.01 -0.22 -0.55 8.29 7.47 3kk1A1 TYR 56 HA 0.04 0.09 0.21 -0.75 4.56 4.14 3kk1A1 TYR 56 HB2 0.06 0.02 0.05 -0.04 3.06 3.14 3kk1A1 TYR 56 HB3 0.09 0.23 0.15 -0.04 2.98 3.40 3kk1A1 TYR 56 HD2 0.03 0.14 -0.25 -0.04 7.15 7.03 3kk1A1 TYR 56 HE2 0.01 -0.05 0.02 -0.04 6.85 6.79 3kk1A1 ASN 57 H 0.20 0.67 0.31 -0.55 8.53 9.17 3kk1A1 ASN 57 HA 0.12 0.35 0.26 -0.75 4.76 4.74 3kk1A1 ASN 57 HB2 0.04 0.29 -0.22 -0.04 2.88 2.95 3kk1A1 ASN 57 HB3 0.04 -0.18 -0.28 -0.04 2.79 2.33 3kk1A1 ASN 57 HD21 -0.01 -0.11 -0.11 -0.04 7.03 6.75 3kk1A1 ASN 57 HD22 -0.01 0.27 -0.35 -0.04 7.74 7.61 3kk1A1 THR 58 H 0.07 0.27 0.30 -0.55 8.28 8.37 3kk1A1 THR 58 HA -0.02 0.16 0.88 -0.75 4.39 4.65 3kk1A1 THR 58 HB -0.21 -0.02 -0.08 -0.04 4.32 3.97 3kk1A1 THR 58 HG23 -0.12 -0.06 -0.05 -0.04 1.22 0.95 3kk1A1 PRO 59 HA -0.44 0.02 0.48 -0.51 4.44 3.99 3kk1A1 PRO 59 HB2 -1.24 -0.07 0.04 -0.04 2.28 0.96 3kk1A1 PRO 59 HB3 -1.70 -0.05 0.14 -0.04 2.02 0.37 3kk1A1 PRO 59 HG2 -0.19 -0.03 0.05 -0.04 2.03 1.82 3kk1A1 PRO 59 HG3 -0.24 0.24 -0.13 -0.04 2.03 1.87 3kk1A1 PRO 59 HD2 -0.14 0.13 0.25 -0.04 3.68 3.88 3kk1A1 PRO 59 HD3 -0.08 0.33 0.19 -0.04 3.65 4.05 3kk1A1 VAL 60 H -0.47 0.22 0.32 -0.55 8.24 7.76 3kk1A1 VAL 60 HA -0.14 0.08 0.91 -0.75 4.13 4.22 3kk1A1 VAL 60 HB -0.21 0.10 0.15 -0.04 2.12 2.11 3kk1A1 VAL 60 HG13 -0.35 0.01 -0.14 -0.04 0.97 0.44 3kk1A1 VAL 60 HG23 -0.02 -0.02 0.01 -0.04 0.95 0.88 3kk1A1 PHE 61 H -0.23 0.55 0.29 -0.55 8.34 8.40 3kk1A1 PHE 61 HA 0.08 0.11 0.57 -0.75 4.62 4.62 3kk1A1 PHE 61 HB2 0.22 -0.13 0.21 -0.04 3.15 3.41 3kk1A1 PHE 61 HB3 0.44 0.11 -0.05 -0.04 3.06 3.52 3kk1A1 PHE 61 HD2 0.16 -0.06 -0.24 -0.04 7.28 7.10 3kk1A1 PHE 61 HE2 0.13 -0.01 -0.17 -0.04 7.38 7.29 3kk1A1 PHE 61 HZ 0.12 0.02 -0.11 -0.04 7.32 7.30 3kk1A1 ALA 62 H 0.39 0.19 0.16 -0.55 8.40 8.60 3kk1A1 ALA 62 HA 0.01 0.29 1.06 -0.75 4.34 4.95 3kk1A1 ALA 62 HB3 0.01 -0.00 -0.11 -0.04 1.41 1.26 3kk1A1 ILE 63 H 0.16 0.45 0.32 -0.55 8.25 8.63 3kk1A1 ILE 63 HA 0.28 0.15 0.94 -0.75 4.18 4.80 3kk1A1 ILE 63 HB 0.09 0.00 0.17 -0.04 1.89 2.11 3kk1A1 ILE 63 HG12 0.04 -0.02 0.09 -0.04 1.49 1.56 3kk1A1 ILE 63 HG13 0.01 0.29 -0.24 -0.04 1.21 1.23 3kk1A1 ILE 63 HG23 0.27 -0.01 -0.10 -0.04 0.93 1.06 3kk1A1 ILE 63 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.84 3kk1A1 LYS 64 H -0.12 0.11 0.15 -0.55 8.42 8.00 3kk1A1 LYS 64 HA -0.36 0.18 0.80 -0.75 4.32 4.19 3kk1A1 LYS 64 HB2 -0.26 -0.02 0.10 -0.04 1.87 1.65 3kk1A1 LYS 64 HB3 -0.33 -0.01 0.11 -0.04 1.79 1.52 3kk1A1 LYS 64 HG2 -1.41 0.03 -0.15 -0.04 1.46 -0.11 3kk1A1 LYS 64 HG3 -0.78 -0.09 -0.02 -0.04 1.46 0.53 3kk1A1 LYS 64 HD2 -0.34 -0.06 0.03 -0.04 1.69 1.28 3kk1A1 LYS 64 HD3 -0.40 0.13 -0.01 -0.04 1.68 1.35 3kk1A1 LYS 64 HE2 -0.53 -0.13 -0.03 -0.04 2.99 2.26 3kk1A1 LYS 64 HE3 -0.31 0.08 0.05 -0.04 2.99 2.77 3kk1A1 LYS 65 H -0.19 0.29 0.12 -0.55 8.42 8.09 3kk1A1 LYS 65 HA -0.09 0.25 0.78 -0.75 4.32 4.52 3kk1A1 LYS 65 HB2 -0.08 -0.12 0.02 -0.04 1.87 1.65 3kk1A1 LYS 65 HB3 -0.07 -0.11 0.14 -0.04 1.79 1.71 3kk1A1 LYS 65 HG2 -0.07 0.07 -0.21 -0.04 1.46 1.20 3kk1A1 LYS 65 HG3 -0.05 0.03 -0.55 -0.04 1.46 0.85 3kk1A1 LYS 65 HD2 -0.03 -0.07 -0.16 -0.04 1.69 1.39 3kk1A1 LYS 65 HD3 -0.06 -0.02 -0.05 -0.04 1.68 1.51 3kk1A1 LYS 65 HE2 -0.10 -0.02 -0.08 -0.04 2.99 2.74 3kk1A1 LYS 65 HE3 -0.02 0.16 -0.32 -0.04 2.99 2.77 3kk1A1 LYS 66 H -0.07 0.15 0.12 -0.55 8.42 8.07 3kk1A1 LYS 66 HA -0.06 0.14 0.26 -0.75 4.32 3.90 3kk1A1 LYS 66 HB2 -0.05 0.04 0.11 -0.04 1.87 1.93 3kk1A1 LYS 66 HB3 -0.04 -0.09 0.15 -0.04 1.79 1.77 3kk1A1 LYS 66 HG2 -0.03 0.01 -0.27 -0.04 1.46 1.13 3kk1A1 LYS 66 HG3 -0.03 0.05 -0.03 -0.04 1.46 1.40 3kk1A1 LYS 66 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.60 3kk1A1 LYS 66 HD3 0.00 0.03 -0.05 -0.04 1.68 1.63 3kk1A1 LYS 66 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 3kk1A1 LYS 66 HE3 -0.02 0.04 -0.04 -0.04 2.99 2.93 3kk1A1 ASP 67 H -0.05 0.02 -0.03 -0.55 8.40 7.79 3kk1A1 ASP 67 HA -0.04 0.16 0.41 -0.75 4.63 4.40 3kk1A1 ASP 67 HB2 -0.04 0.09 0.08 -0.04 2.71 2.81 3kk1A1 ASP 67 HB3 -0.04 0.05 0.11 -0.04 2.70 2.78 3kk1A1 SER 68 H -0.11 -0.02 -0.59 -0.55 8.46 7.20 3kk1A1 SER 68 HA -0.19 0.06 0.24 -0.75 4.49 3.84 3kk1A1 SER 68 HB2 -0.09 0.11 -0.30 -0.04 3.95 3.62 3kk1A1 SER 68 HB3 -0.09 0.16 0.28 -0.04 3.93 4.24 3kk1A1 THR 69 H -0.10 -0.12 -0.33 -0.55 8.28 7.17 3kk1A1 THR 69 HA -0.12 0.24 0.87 -0.75 4.39 4.62 3kk1A1 THR 69 HB -0.04 -0.10 0.03 -0.04 4.32 4.17 3kk1A1 THR 69 HG23 -0.01 0.00 -0.08 -0.04 1.22 1.09 3kk1A1 LYS 70 H -0.09 -0.11 0.05 -0.55 8.42 7.72 3kk1A1 LYS 70 HA 0.03 0.17 0.56 -0.75 4.32 4.32 3kk1A1 LYS 70 HB2 -0.04 -0.13 0.04 -0.04 1.87 1.70 3kk1A1 LYS 70 HB3 0.03 0.14 0.06 -0.04 1.79 1.97 3kk1A1 LYS 70 HG2 0.00 -0.01 -0.06 -0.04 1.46 1.34 3kk1A1 LYS 70 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.39 3kk1A1 LYS 70 HD2 0.05 0.05 0.03 -0.04 1.69 1.77 3kk1A1 LYS 70 HD3 0.02 0.03 -0.01 -0.04 1.68 1.69 3kk1A1 LYS 70 HE2 0.02 0.03 0.00 -0.04 2.99 3.01 3kk1A1 LYS 70 HE3 -0.00 -0.06 0.00 -0.04 2.99 2.89 3kk1A1 TRP 71 H 0.28 0.16 0.15 -0.55 7.97 8.01 3kk1A1 TRP 71 HA -0.01 0.20 0.88 -0.75 4.62 4.93 3kk1A1 TRP 71 HB2 0.00 -0.02 0.04 -0.04 3.23 3.21 3kk1A1 TRP 71 HB3 -0.00 0.03 -0.13 -0.04 3.23 3.08 3kk1A1 TRP 71 HD1 0.01 -0.00 -0.02 -0.04 7.22 7.17 3kk1A1 TRP 71 HE1 0.01 0.01 -0.05 -0.04 10.20 10.13 3kk1A1 TRP 71 HE3 0.02 0.06 -0.46 -0.04 7.59 7.17 3kk1A1 TRP 71 HZ2 0.02 -0.02 -0.09 -0.04 7.44 7.32 3kk1A1 TRP 71 HZ3 0.05 0.25 -0.11 -0.04 7.13 7.28 3kk1A1 TRP 71 HH2 0.04 -0.06 -0.08 -0.04 7.19 7.05 3kk1A1 ARG 72 H 0.20 1.02 0.29 -0.55 8.46 9.41 3kk1A1 ARG 72 HA 0.05 0.14 0.94 -0.75 4.34 4.71 3kk1A1 ARG 72 HB2 -0.05 -0.03 -0.09 -0.04 1.90 1.69 3kk1A1 ARG 72 HB3 -0.00 0.09 -0.03 -0.04 1.80 1.81 3kk1A1 ARG 72 HG2 -0.07 -0.09 -0.33 -0.04 1.67 1.14 3kk1A1 ARG 72 HG3 -0.10 0.07 -0.24 -0.04 1.67 1.36 3kk1A1 ARG 72 HD2 -0.09 0.03 -0.09 -0.04 3.22 3.03 3kk1A1 ARG 72 HD3 -0.12 -0.01 -0.11 -0.04 3.22 2.94 3kk1A1 LYS 73 H 0.09 0.17 0.07 -0.55 8.42 8.20 3kk1A1 LYS 73 HA -0.06 0.19 0.81 -0.75 4.32 4.51 3kk1A1 LYS 73 HB2 0.04 -0.03 0.06 -0.04 1.87 1.89 3kk1A1 LYS 73 HB3 0.20 -0.03 0.18 -0.04 1.79 2.10 3kk1A1 LYS 73 HG2 -0.08 0.01 -0.26 -0.04 1.46 1.09 3kk1A1 LYS 73 HG3 -0.13 0.05 0.00 -0.04 1.46 1.34 3kk1A1 LYS 73 HD2 -0.09 -0.02 -0.05 -0.04 1.69 1.49 3kk1A1 LYS 73 HD3 -0.08 -0.01 -0.07 -0.04 1.68 1.49 3kk1A1 LYS 73 HE2 -0.31 -0.01 -0.08 -0.04 2.99 2.55 3kk1A1 LYS 73 HE3 -0.34 -0.01 -0.11 -0.04 2.99 2.48 3kk1A1 LEU 74 H -0.37 0.32 0.32 -0.55 8.37 8.09 3kk1A1 LEU 74 HA -0.15 0.27 0.99 -0.75 4.35 4.70 3kk1A1 LEU 74 HB2 -1.34 -0.11 -0.02 -0.04 1.64 0.13 3kk1A1 LEU 74 HB3 -0.32 0.05 0.04 -0.04 1.64 1.38 3kk1A1 LEU 74 HG -0.13 -0.03 -0.06 -0.04 1.64 1.39 3kk1A1 LEU 74 HD13 -0.10 0.02 -0.15 -0.04 0.93 0.66 3kk1A1 LEU 74 HD23 -0.20 -0.02 -0.10 -0.04 0.89 0.52 3kk1A1 VAL 75 H -0.10 0.62 0.25 -0.55 8.24 8.47 3kk1A1 VAL 75 HA -0.28 0.19 0.95 -0.75 4.13 4.24 3kk1A1 VAL 75 HB -0.45 -0.15 -0.07 -0.04 2.12 1.41 3kk1A1 VAL 75 HG13 -1.14 0.06 -0.26 -0.04 0.97 -0.41 3kk1A1 VAL 75 HG23 -0.26 0.01 -0.18 -0.04 0.95 0.49 3kk1A1 ASP 76 H -0.09 0.45 0.00 -0.55 8.40 8.22 3kk1A1 ASP 76 HA 0.19 0.10 0.63 -0.75 4.63 4.80 3kk1A1 ASP 76 HB2 0.44 0.00 0.02 -0.04 2.71 3.13 3kk1A1 ASP 76 HB3 -0.02 0.08 0.15 -0.04 2.70 2.88 3kk1A1 PHE 77 H 0.22 0.48 0.01 -0.55 8.34 8.49 3kk1A1 PHE 77 HA 0.10 0.17 0.56 -0.75 4.62 4.70 3kk1A1 PHE 77 HB2 0.22 0.21 -0.13 -0.04 3.15 3.41 3kk1A1 PHE 77 HB3 0.24 -0.16 0.16 -0.04 3.06 3.26 3kk1A1 PHE 77 HD2 0.11 -0.06 -0.22 -0.04 7.28 7.07 3kk1A1 PHE 77 HE2 -0.06 0.05 -0.09 -0.04 7.38 7.23 3kk1A1 PHE 77 HZ -0.06 0.10 -0.03 -0.04 7.32 7.29 3kk1A1 ARG 78 H 0.19 0.17 -0.64 -0.55 8.46 7.62 3kk1A1 ARG 78 HA 0.17 0.06 0.26 -0.75 4.34 4.08 3kk1A1 ARG 78 HB2 0.15 0.03 0.06 -0.04 1.90 2.09 3kk1A1 ARG 78 HB3 0.12 0.05 -0.03 -0.04 1.80 1.90 3kk1A1 ARG 78 HG2 0.12 0.02 0.05 -0.04 1.67 1.82 3kk1A1 ARG 78 HG3 0.16 -0.03 0.03 -0.04 1.67 1.78 3kk1A1 ARG 78 HD2 0.09 0.02 0.01 -0.04 3.22 3.29 3kk1A1 ARG 78 HD3 0.09 0.00 0.01 -0.04 3.22 3.28 3kk1A1 GLU 79 H 0.16 0.11 -0.37 -0.55 8.60 7.95 3kk1A1 GLU 79 HA 0.11 0.12 0.57 -0.75 4.29 4.33 3kk1A1 GLU 79 HB2 0.11 0.00 0.07 -0.04 2.09 2.22 3kk1A1 GLU 79 HB3 0.13 0.01 0.10 -0.04 1.99 2.18 3kk1A1 GLU 79 HG2 0.09 -0.00 -0.03 -0.04 2.34 2.36 3kk1A1 GLU 79 HG3 0.09 0.04 -0.23 -0.04 2.34 2.20 3kk1A1 LEU 80 H 0.25 0.05 -0.01 -0.55 8.37 8.12 3kk1A1 LEU 80 HA 0.10 0.10 0.49 -0.75 4.35 4.29 3kk1A1 LEU 80 HB2 0.26 0.08 0.15 -0.04 1.64 2.10 3kk1A1 LEU 80 HB3 0.39 -0.04 0.18 -0.04 1.64 2.12 3kk1A1 LEU 80 HG 0.16 -0.08 -0.22 -0.04 1.64 1.46 3kk1A1 LEU 80 HD13 -0.06 0.00 0.03 -0.04 0.93 0.86 3kk1A1 LEU 80 HD23 -0.60 0.05 -0.10 -0.04 0.89 0.20 3kk1A1 ASN 81 H 0.27 0.80 -0.10 -0.55 8.53 8.95 3kk1A1 ASN 81 HA 0.27 -0.05 0.41 -0.75 4.76 4.63 3kk1A1 ASN 81 HB2 0.16 0.12 0.06 -0.04 2.88 3.18 3kk1A1 ASN 81 HB3 0.11 0.01 0.01 -0.04 2.79 2.89 3kk1A1 ASN 81 HD21 0.24 0.45 0.06 -0.04 7.03 7.74 3kk1A1 ASN 81 HD22 0.16 -0.01 -0.08 -0.04 7.74 7.77 3kk1A1 LYS 82 H 0.12 0.32 -0.19 -0.55 8.42 8.12 3kk1A1 LYS 82 HA 0.07 0.01 0.45 -0.75 4.32 4.09 3kk1A1 LYS 82 HB2 0.07 -0.06 0.16 -0.04 1.87 1.99 3kk1A1 LYS 82 HB3 0.08 0.15 0.21 -0.04 1.79 2.19 3kk1A1 LYS 82 HG2 0.05 -0.08 0.01 -0.04 1.46 1.40 3kk1A1 LYS 82 HG3 0.05 0.05 -0.28 -0.04 1.46 1.24 3kk1A1 LYS 82 HD2 0.04 0.08 0.17 -0.04 1.69 1.94 3kk1A1 LYS 82 HD3 0.04 -0.06 0.06 -0.04 1.68 1.67 3kk1A1 LYS 82 HE2 0.03 0.03 -0.06 -0.04 2.99 2.95 3kk1A1 LYS 82 HE3 0.03 -0.02 0.01 -0.04 2.99 2.97 3kk1A1 ARG 83 H 0.09 0.23 -0.44 -0.55 8.46 7.80 3kk1A1 ARG 83 HA 0.03 0.04 0.48 -0.75 4.34 4.14 3kk1A1 ARG 83 HB2 0.03 0.06 0.19 -0.04 1.90 2.14 3kk1A1 ARG 83 HB3 -0.05 -0.07 0.01 -0.04 1.80 1.64 3kk1A1 ARG 83 HG2 -0.04 0.30 0.10 -0.04 1.67 1.99 3kk1A1 ARG 83 HG3 -0.00 -0.07 0.06 -0.04 1.67 1.63 3kk1A1 ARG 83 HD2 0.04 -0.06 -0.03 -0.04 3.22 3.13 3kk1A1 ARG 83 HD3 0.04 0.03 -0.04 -0.04 3.22 3.20 3kk1A1 THR 84 H 0.15 0.29 -0.19 -0.55 8.28 7.99 3kk1A1 THR 84 HA 0.20 -0.05 0.68 -0.75 4.39 4.46 3kk1A1 THR 84 HB 0.29 0.05 0.17 -0.04 4.32 4.79 3kk1A1 THR 84 HG23 0.31 0.06 -0.09 -0.04 1.22 1.45 3kk1A1 GLN 85 H 0.05 0.45 0.21 -0.55 8.47 8.64 3kk1A1 GLN 85 HA -0.06 -0.01 0.33 -0.75 4.36 3.86 3kk1A1 GLN 85 HB2 -0.19 -0.05 0.12 -0.04 2.15 1.99 3kk1A1 GLN 85 HB3 -0.08 0.05 -0.02 -0.04 2.02 1.93 3kk1A1 GLN 85 HG2 -0.19 0.09 0.09 -0.04 2.40 2.35 3kk1A1 GLN 85 HG3 -0.84 0.00 -0.44 -0.04 2.39 1.07 3kk1A1 GLN 85 HE21 -0.26 -0.04 0.03 -0.04 6.97 6.66 3kk1A1 GLN 85 HE22 -0.84 0.34 -0.06 -0.04 7.69 7.08 3kk1A1 ASP 86 H -0.14 0.04 0.15 -0.55 8.40 7.90 3kk1A1 ASP 86 HA -0.09 0.15 0.72 -0.75 4.63 4.66 3kk1A1 ASP 86 HB2 -0.05 -0.06 0.08 -0.04 2.71 2.64 3kk1A1 ASP 86 HB3 0.01 0.08 0.02 -0.04 2.70 2.77 3kk1A1 PHE 87 H 0.13 0.16 0.14 -0.55 8.34 8.22 3kk1A1 PHE 87 HA 0.02 0.21 0.78 -0.75 4.62 4.87 3kk1A1 PHE 87 HB2 -0.13 -0.04 -0.08 -0.04 3.15 2.85 3kk1A1 PHE 87 HB3 -0.07 0.04 -0.02 -0.04 3.06 2.97 3kk1A1 PHE 87 HD2 -0.15 0.01 -0.08 -0.04 7.28 7.02 3kk1A1 PHE 87 HE2 -0.27 0.02 -0.13 -0.04 7.38 6.95 3kk1A1 PHE 87 HZ -0.36 -0.05 -0.10 -0.04 7.32 6.78 3kk1A1 TRP 88 H 0.33 0.20 0.08 -0.55 7.97 8.03 3kk1A1 TRP 88 HA 0.02 0.14 0.83 -0.75 4.62 4.85 3kk1A1 TRP 88 HB2 0.00 -0.02 0.06 -0.04 3.23 3.23 3kk1A1 TRP 88 HB3 0.01 -0.00 0.10 -0.04 3.23 3.29 3kk1A1 TRP 88 HD1 -0.01 -0.03 -0.17 -0.04 7.22 6.97 3kk1A1 TRP 88 HE1 -0.01 0.00 -0.03 -0.04 10.20 10.12 3kk1A1 TRP 88 HE3 -0.00 0.00 0.03 -0.04 7.59 7.58 3kk1A1 TRP 88 HZ2 -0.00 0.01 -0.01 -0.04 7.44 7.39 3kk1A1 TRP 88 HZ3 -0.00 -0.02 0.01 -0.04 7.13 7.07 3kk1A1 TRP 88 HH2 -0.00 -0.02 0.00 -0.04 7.19 7.13 3kk1A1 GLU 89 H -0.59 0.16 0.02 -0.55 8.60 7.64 3kk1A1 GLU 89 HA -0.18 -0.00 0.47 -0.75 4.29 3.82 3kk1A1 GLU 89 HB2 -0.40 0.08 0.05 -0.04 2.09 1.78 3kk1A1 GLU 89 HB3 -0.22 -0.05 0.06 -0.04 1.99 1.73 3kk1A1 GLU 89 HG2 -0.27 0.02 0.03 -0.04 2.34 2.07 3kk1A1 GLU 89 HG3 -0.22 0.04 0.02 -0.04 2.34 2.15 3kk1A1 VAL 90 H -0.11 0.05 0.18 -0.55 8.24 7.81 3kk1A1 VAL 90 HA 0.00 0.27 0.86 -0.75 4.13 4.51 3kk1A1 VAL 90 HB 0.00 0.03 0.11 -0.04 2.12 2.23 3kk1A1 VAL 90 HG13 0.07 0.03 -0.06 -0.04 0.97 0.97 3kk1A1 VAL 90 HG23 -0.06 -0.01 -0.03 -0.04 0.95 0.80 3kk1A1 GLN 91 H -0.12 -0.02 -0.04 -0.55 8.47 7.74 3kk1A1 GLN 91 HA -0.05 0.15 0.75 -0.75 4.36 4.45 3kk1A1 GLN 91 HB2 -0.12 -0.06 0.11 -0.04 2.15 2.04 3kk1A1 GLN 91 HB3 -0.10 -0.02 0.17 -0.04 2.02 2.02 3kk1A1 GLN 91 HG2 -0.13 -0.05 0.02 -0.04 2.40 2.20 3kk1A1 GLN 91 HG3 -0.02 0.06 -0.08 -0.04 2.39 2.32 3kk1A1 GLN 91 HE21 0.06 0.05 0.14 -0.04 6.97 7.18 3kk1A1 GLN 91 HE22 0.11 0.45 0.19 -0.04 7.69 8.40 3kk1A1 LEU 92 H -0.01 0.24 0.14 -0.55 8.37 8.19 3kk1A1 LEU 92 HA -0.04 0.10 0.25 -0.75 4.35 3.90 3kk1A1 LEU 92 HB2 0.01 0.03 0.07 -0.04 1.64 1.71 3kk1A1 LEU 92 HB3 0.01 0.00 0.00 -0.04 1.64 1.61 3kk1A1 LEU 92 HG 0.04 -0.03 -0.03 -0.04 1.64 1.58 3kk1A1 LEU 92 HD13 0.01 0.10 -0.32 -0.04 0.93 0.68 3kk1A1 LEU 92 HD23 0.05 0.01 -0.01 -0.04 0.89 0.90 3kk1A1 GLY 93 H 0.02 0.19 -0.11 -0.55 8.43 7.99 3kk1A1 GLY 93 HA2 0.02 0.06 0.35 -0.51 4.01 3.92 3kk1A1 GLY 93 HA3 0.02 0.10 0.26 -0.51 4.01 3.87 3kk1A1 ILE 94 H 0.03 0.24 0.06 -0.55 8.25 8.02 3kk1A1 ILE 94 HA 0.11 0.17 0.82 -0.75 4.18 4.53 3kk1A1 ILE 94 HB 0.03 0.01 0.08 -0.04 1.89 1.98 3kk1A1 ILE 94 HG12 0.05 -0.06 -0.09 -0.04 1.49 1.35 3kk1A1 ILE 94 HG13 0.04 0.01 -0.06 -0.04 1.21 1.16 3kk1A1 ILE 94 HG23 -0.15 0.06 -0.05 -0.04 0.93 0.74 3kk1A1 ILE 94 HD13 0.14 0.04 -0.40 -0.04 0.88 0.62 3kk1A1 PRO 95 HA 0.09 0.08 0.38 -0.51 4.44 4.49 3kk1A1 PRO 95 HB2 0.27 0.02 -0.13 -0.04 2.28 2.40 3kk1A1 PRO 95 HB3 0.45 0.05 0.03 -0.04 2.02 2.52 3kk1A1 PRO 95 HG2 -0.22 -0.01 -0.01 -0.04 2.03 1.75 3kk1A1 PRO 95 HG3 0.31 0.03 -0.04 -0.04 2.03 2.29 3kk1A1 PRO 95 HD2 -0.02 0.04 0.23 -0.04 3.68 3.89 3kk1A1 PRO 95 HD3 0.22 0.18 0.13 -0.04 3.65 4.14 3kk1A1 HIS 96 H 0.00 0.20 0.13 -0.55 8.41 8.20 3kk1A1 HIS 96 HA -0.30 0.29 0.93 -0.75 4.63 4.79 3kk1A1 HIS 96 HB2 -0.20 0.12 -0.10 -0.04 3.26 3.03 3kk1A1 HIS 96 HB3 -0.32 -0.04 0.04 -0.04 3.20 2.83 3kk1A1 HIS 96 HD2 -0.10 0.02 -0.00 -0.04 6.97 6.84 3kk1A1 HIS 96 HE1 -0.40 0.12 0.03 -0.04 7.75 7.46 3kk1A1 PRO 97 HA -0.40 0.02 0.28 -0.51 4.44 3.84 3kk1A1 PRO 97 HB2 -2.02 0.10 -0.10 -0.04 2.28 0.21 3kk1A1 PRO 97 HB3 -0.76 -0.00 0.02 -0.04 2.02 1.23 3kk1A1 PRO 97 HG2 -2.65 0.08 0.03 -0.04 2.03 -0.55 3kk1A1 PRO 97 HG3 -2.88 0.07 -0.01 -0.04 2.03 -0.83 3kk1A1 PRO 97 HD2 -2.32 0.14 0.20 -0.04 3.68 1.66 3kk1A1 PRO 97 HD3 -1.39 0.18 0.09 -0.04 3.65 2.49 3kk1A1 ALA 98 H 0.00 0.08 -0.36 -0.55 8.40 7.58 3kk1A1 ALA 98 HA 0.25 0.27 0.36 -0.75 4.34 4.46 3kk1A1 ALA 98 HB3 0.38 -0.00 -0.05 -0.04 1.41 1.70 3kk1A1 GLY 99 H -0.08 0.48 -0.53 -0.55 8.43 7.76 3kk1A1 GLY 99 HA2 0.10 0.12 0.65 -0.51 4.01 4.37 3kk1A1 GLY 99 HA3 -0.22 0.02 0.24 -0.51 4.01 3.55 3kk1A1 LEU 100 H -0.07 0.28 -0.11 -0.55 8.37 7.92 3kk1A1 LEU 100 HA -0.14 -0.01 0.57 -0.75 4.35 4.02 3kk1A1 LEU 100 HB2 -0.11 0.30 0.15 -0.04 1.64 1.94 3kk1A1 LEU 100 HB3 -0.34 0.05 -0.10 -0.04 1.64 1.21 3kk1A1 LEU 100 HG -1.03 -0.02 -0.04 -0.04 1.64 0.50 3kk1A1 LEU 100 HD13 -1.21 -0.01 -0.09 -0.04 0.93 -0.42 3kk1A1 LEU 100 HD23 -0.84 -0.04 -0.05 -0.04 0.89 -0.08 3kk1A1 LYS 101 H 0.03 0.07 0.14 -0.55 8.42 8.11 3kk1A1 LYS 101 HA 0.15 0.23 0.90 -0.75 4.32 4.84 3kk1A1 LYS 101 HB2 0.07 -0.07 0.04 -0.04 1.87 1.87 3kk1A1 LYS 101 HB3 0.06 -0.01 0.12 -0.04 1.79 1.92 3kk1A1 LYS 101 HG2 0.17 0.12 0.07 -0.04 1.46 1.78 3kk1A1 LYS 101 HG3 0.27 0.06 -0.12 -0.04 1.46 1.63 3kk1A1 LYS 101 HD2 0.14 -0.04 0.02 -0.04 1.69 1.77 3kk1A1 LYS 101 HD3 0.10 -0.06 0.02 -0.04 1.68 1.70 3kk1A1 LYS 101 HE2 0.27 0.00 -0.00 -0.04 2.99 3.21 3kk1A1 LYS 101 HE3 0.25 0.08 0.00 -0.04 2.99 3.29 3kk1A1 LYS 102 H 0.05 0.14 0.07 -0.55 8.42 8.13 3kk1A1 LYS 102 HA -0.11 0.11 0.53 -0.75 4.32 4.09 3kk1A1 LYS 102 HB2 0.04 -0.05 0.12 -0.04 1.87 1.94 3kk1A1 LYS 102 HB3 0.01 -0.03 -0.07 -0.04 1.79 1.66 3kk1A1 LYS 102 HG2 0.07 -0.04 0.01 -0.04 1.46 1.46 3kk1A1 LYS 102 HG3 0.08 0.17 0.09 -0.04 1.46 1.75 3kk1A1 LYS 102 HD2 0.18 -0.02 -0.08 -0.04 1.69 1.73 3kk1A1 LYS 102 HD3 0.10 -0.06 -0.02 -0.04 1.68 1.66 3kk1A1 LYS 102 HE2 0.16 -0.05 0.04 -0.04 2.99 3.10 3kk1A1 LYS 102 HE3 0.40 0.11 0.07 -0.04 2.99 3.53 3kk1A1 LYS 103 H -0.10 0.23 0.19 -0.55 8.42 8.19 3kk1A1 LYS 103 HA -0.03 0.15 0.81 -0.75 4.32 4.50 3kk1A1 LYS 103 HB2 -0.13 0.01 -0.03 -0.04 1.87 1.67 3kk1A1 LYS 103 HB3 -0.06 0.02 0.12 -0.04 1.79 1.83 3kk1A1 LYS 103 HG2 -0.05 0.20 -0.15 -0.04 1.46 1.41 3kk1A1 LYS 103 HG3 -0.02 -0.09 -0.05 -0.04 1.46 1.26 3kk1A1 LYS 103 HD2 -0.00 0.25 -0.49 -0.04 1.69 1.41 3kk1A1 LYS 103 HD3 0.03 -0.01 -0.23 -0.04 1.68 1.43 3kk1A1 LYS 103 HE2 0.04 -0.02 -0.27 -0.04 2.99 2.69 3kk1A1 LYS 103 HE3 0.00 -0.09 -0.26 -0.04 2.99 2.60 3kk1A1 LYS 104 H -0.04 0.23 0.29 -0.55 8.42 8.34 3kk1A1 LYS 104 HA -0.04 0.06 0.54 -0.75 4.32 4.12 3kk1A1 LYS 104 HB2 -0.04 0.10 0.05 -0.04 1.87 1.94 3kk1A1 LYS 104 HB3 -0.04 -0.10 -0.02 -0.04 1.79 1.60 3kk1A1 LYS 104 HG2 -0.01 -0.00 0.01 -0.04 1.46 1.41 3kk1A1 LYS 104 HG3 -0.01 -0.00 0.07 -0.04 1.46 1.47 3kk1A1 LYS 104 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 3kk1A1 LYS 104 HD3 -0.01 0.07 -0.29 -0.04 1.68 1.41 3kk1A1 LYS 104 HE2 -0.01 -0.05 -0.07 -0.04 2.99 2.81 3kk1A1 LYS 104 HE3 -0.01 0.02 0.00 -0.04 2.99 2.97 3kk1A1 SER 105 H -0.17 0.34 0.11 -0.55 8.46 8.20 3kk1A1 SER 105 HA -0.25 0.16 0.96 -0.75 4.49 4.61 3kk1A1 SER 105 HB2 -0.59 -0.09 -0.01 -0.04 3.95 3.22 3kk1A1 SER 105 HB3 -1.12 0.02 -0.09 -0.04 3.93 2.70 3kk1A1 VAL 106 H -0.24 0.22 0.19 -0.55 8.24 7.86 3kk1A1 VAL 106 HA -0.47 0.33 1.14 -0.75 4.13 4.37 3kk1A1 VAL 106 HB -0.32 -0.04 0.01 -0.04 2.12 1.73 3kk1A1 VAL 106 HG13 -1.47 -0.01 -0.23 -0.04 0.97 -0.78 3kk1A1 VAL 106 HG23 -0.33 0.00 -0.23 -0.04 0.95 0.35 3kk1A1 THR 107 H -0.47 0.63 0.39 -0.55 8.28 8.28 3kk1A1 THR 107 HA -0.08 0.29 0.86 -0.75 4.39 4.71 3kk1A1 THR 107 HB -0.05 -0.04 0.06 -0.04 4.32 4.25 3kk1A1 THR 107 HG23 0.03 0.01 -0.11 -0.04 1.22 1.11 3kk1A1 VAL 108 H 0.05 0.45 0.26 -0.55 8.24 8.44 3kk1A1 VAL 108 HA -0.03 0.37 1.14 -0.75 4.13 4.86 3kk1A1 VAL 108 HB 0.11 -0.11 0.21 -0.04 2.12 2.29 3kk1A1 VAL 108 HG13 0.27 0.03 -0.09 -0.04 0.97 1.15 3kk1A1 VAL 108 HG23 -0.29 -0.02 -0.14 -0.04 0.95 0.45 3kk1A1 LEU 109 H 0.10 0.89 0.41 -0.55 8.37 9.23 3kk1A1 LEU 109 HA 0.11 0.17 1.06 -0.75 4.35 4.93 3kk1A1 LEU 109 HB2 0.06 -0.02 0.04 -0.04 1.64 1.68 3kk1A1 LEU 109 HB3 0.06 0.07 -0.01 -0.04 1.64 1.72 3kk1A1 LEU 109 HG 0.02 -0.07 -0.24 -0.04 1.64 1.31 3kk1A1 LEU 109 HD13 -0.02 0.01 -0.11 -0.04 0.93 0.77 3kk1A1 LEU 109 HD23 0.04 0.02 -0.03 -0.04 0.89 0.89 3kk1A1 ASP 110 H 0.09 0.31 0.23 -0.55 8.40 8.48 3kk1A1 ASP 110 HA 0.11 0.23 0.91 -0.75 4.63 5.12 3kk1A1 ASP 110 HB2 0.11 0.01 -0.05 -0.04 2.71 2.74 3kk1A1 ASP 110 HB3 0.07 -0.03 0.01 -0.04 2.70 2.71 3kk1A1 VAL 111 H 0.09 0.23 0.20 -0.55 8.24 8.21 3kk1A1 VAL 111 HA 0.08 0.41 0.90 -0.75 4.13 4.77 3kk1A1 VAL 111 HB 0.16 -0.18 0.13 -0.04 2.12 2.19 3kk1A1 VAL 111 HG13 0.15 0.06 -0.06 -0.04 0.97 1.09 3kk1A1 VAL 111 HG23 0.14 0.05 -0.07 -0.04 0.95 1.03 3kk1A1 GLY 112 H 0.07 0.47 0.15 -0.55 8.43 8.56 3kk1A1 GLY 112 HA2 0.02 -0.00 0.49 -0.51 4.01 4.01 3kk1A1 GLY 112 HA3 0.05 0.03 0.25 -0.51 4.01 3.82 3kk1A1 ASP 113 H -0.00 0.08 0.13 -0.55 8.40 8.06 3kk1A1 ASP 113 HA -0.11 -0.06 0.31 -0.75 4.63 4.02 3kk1A1 ASP 113 HB2 0.10 0.10 -0.19 -0.04 2.71 2.67 3kk1A1 ASP 113 HB3 0.16 0.01 0.17 -0.04 2.70 3.01 3kk1A1 ALA 114 H -0.06 0.08 -0.37 -0.55 8.40 7.50 3kk1A1 ALA 114 HA 0.18 0.23 0.04 -0.75 4.34 4.03 3kk1A1 ALA 114 HB3 -0.15 -0.00 0.00 -0.04 1.41 1.21 3kk1A1 TYR 115 H -0.02 0.02 -0.03 -0.55 8.29 7.71 3kk1A1 TYR 115 HA 0.18 0.05 0.44 -0.75 4.56 4.48 3kk1A1 TYR 115 HB2 -0.30 -0.07 0.02 -0.04 3.06 2.66 3kk1A1 TYR 115 HB3 0.12 0.25 -0.11 -0.04 2.98 3.20 3kk1A1 TYR 115 HD2 -0.32 0.03 -0.19 -0.04 7.15 6.63 3kk1A1 TYR 115 HE2 -0.33 -0.03 -0.03 -0.04 6.85 6.41 3kk1A1 PHE 116 H 0.14 0.29 -0.26 -0.55 8.34 7.95 3kk1A1 PHE 116 HA 0.19 0.06 0.29 -0.75 4.62 4.41 3kk1A1 PHE 116 HB2 0.10 0.12 0.12 -0.04 3.15 3.44 3kk1A1 PHE 116 HB3 0.11 -0.02 0.16 -0.04 3.06 3.27 3kk1A1 PHE 116 HD2 0.14 0.10 -0.14 -0.04 7.28 7.35 3kk1A1 PHE 116 HE2 0.10 -0.07 0.04 -0.04 7.38 7.42 3kk1A1 PHE 116 HZ 0.10 0.05 0.06 -0.04 7.32 7.48 3kk1A1 SER 117 H 0.29 0.23 -0.94 -0.55 8.46 7.50 3kk1A1 SER 117 HA 0.17 0.27 1.02 -0.75 4.49 5.19 3kk1A1 SER 117 HB2 0.22 0.14 0.06 -0.04 3.95 4.33 3kk1A1 SER 117 HB3 0.15 -0.04 0.09 -0.04 3.93 4.09 3kk1A1 VAL 118 H 0.23 0.36 0.08 -0.55 8.24 8.37 3kk1A1 VAL 118 HA 0.10 0.24 1.03 -0.75 4.13 4.75 3kk1A1 VAL 118 HB 0.14 -0.09 0.19 -0.04 2.12 2.32 3kk1A1 VAL 118 HG13 0.01 0.04 -0.12 -0.04 0.97 0.86 3kk1A1 VAL 118 HG23 0.04 0.01 -0.05 -0.04 0.95 0.91 3kk1A1 PRO 119 HA 0.09 0.18 0.53 -0.51 4.44 4.73 3kk1A1 PRO 119 HB2 0.06 -0.08 -0.07 -0.04 2.28 2.15 3kk1A1 PRO 119 HB3 0.07 0.06 0.08 -0.04 2.02 2.18 3kk1A1 PRO 119 HG2 0.06 -0.10 -0.10 -0.04 2.03 1.84 3kk1A1 PRO 119 HG3 0.07 0.31 0.05 -0.04 2.03 2.43 3kk1A1 PRO 119 HD2 0.06 -0.01 0.20 -0.04 3.68 3.88 3kk1A1 PRO 119 HD3 0.09 0.29 0.26 -0.04 3.65 4.24 3kk1A1 LEU 120 H 0.08 0.66 0.08 -0.55 8.37 8.64 3kk1A1 LEU 120 HA 0.07 0.05 0.73 -0.75 4.35 4.44 3kk1A1 LEU 120 HB2 0.05 -0.02 -0.54 -0.04 1.64 1.09 3kk1A1 LEU 120 HB3 0.06 0.07 -0.43 -0.04 1.64 1.30 3kk1A1 LEU 120 HG 0.00 0.09 -0.32 -0.04 1.64 1.37 3kk1A1 LEU 120 HD13 -0.29 -0.04 -0.07 -0.04 0.93 0.49 3kk1A1 LEU 120 HD23 -0.02 0.02 -0.22 -0.04 0.89 0.63 3kk1A1 ASP 121 H 0.05 0.13 0.06 -0.55 8.40 8.09 3kk1A1 ASP 121 HA 0.06 0.01 0.30 -0.75 4.63 4.24 3kk1A1 ASP 121 HB2 0.06 0.35 0.06 -0.04 2.71 3.14 3kk1A1 ASP 121 HB3 0.07 -0.02 0.12 -0.04 2.70 2.83 3kk1A1 GLU 122 H 0.05 0.12 0.19 -0.55 8.60 8.41 3kk1A1 GLU 122 HA 0.03 0.21 0.37 -0.75 4.29 4.15 3kk1A1 GLU 122 HB2 0.03 0.11 0.15 -0.04 2.09 2.34 3kk1A1 GLU 122 HB3 0.03 -0.08 0.16 -0.04 1.99 2.06 3kk1A1 GLU 122 HG2 0.01 -0.04 -0.14 -0.04 2.34 2.13 3kk1A1 GLU 122 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.27 3kk1A1 ASP 123 H 0.06 0.07 -0.08 -0.55 8.40 7.90 3kk1A1 ASP 123 HA -0.00 0.10 0.41 -0.75 4.63 4.39 3kk1A1 ASP 123 HB2 0.09 -0.02 0.04 -0.04 2.71 2.78 3kk1A1 ASP 123 HB3 0.06 0.04 0.06 -0.04 2.70 2.83 3kk1A1 PHE 124 H 0.15 0.32 -0.59 -0.55 8.34 7.67 3kk1A1 PHE 124 HA -0.03 0.14 0.64 -0.75 4.62 4.62 3kk1A1 PHE 124 HB2 0.04 0.01 -0.01 -0.04 3.15 3.15 3kk1A1 PHE 124 HB3 -0.07 0.13 -0.05 -0.04 3.06 3.03 3kk1A1 PHE 124 HD2 -0.14 0.12 -0.21 -0.04 7.28 7.01 3kk1A1 PHE 124 HE2 -0.49 -0.00 -0.28 -0.04 7.38 6.57 3kk1A1 PHE 124 HZ 0.03 0.01 -0.11 -0.04 7.32 7.20 3kk1A1 ARG 125 H -0.00 0.40 -0.20 -0.55 8.46 8.10 3kk1A1 ARG 125 HA 0.02 0.04 0.13 -0.75 4.34 3.78 3kk1A1 ARG 125 HB2 -0.02 0.02 0.09 -0.04 1.90 1.96 3kk1A1 ARG 125 HB3 0.02 0.03 0.03 -0.04 1.80 1.84 3kk1A1 ARG 125 HG2 0.06 0.13 0.06 -0.04 1.67 1.88 3kk1A1 ARG 125 HG3 0.05 0.14 -0.05 -0.04 1.67 1.77 3kk1A1 ARG 125 HD2 0.02 -0.06 0.07 -0.04 3.22 3.21 3kk1A1 ARG 125 HD3 0.03 -0.02 0.06 -0.04 3.22 3.25 3kk1A1 LYS 126 H -0.32 0.16 -0.51 -0.55 8.42 7.19 3kk1A1 LYS 126 HA -0.11 0.09 0.27 -0.75 4.32 3.83 3kk1A1 LYS 126 HB2 -0.13 -0.01 0.07 -0.04 1.87 1.76 3kk1A1 LYS 126 HB3 -0.16 0.01 0.02 -0.04 1.79 1.63 3kk1A1 LYS 126 HG2 -0.43 0.08 -0.05 -0.04 1.46 1.02 3kk1A1 LYS 126 HG3 -1.17 0.00 -0.11 -0.04 1.46 0.14 3kk1A1 LYS 126 HD2 -0.15 -0.03 -0.03 -0.04 1.69 1.44 3kk1A1 LYS 126 HD3 -0.14 -0.01 -0.00 -0.04 1.68 1.49 3kk1A1 LYS 126 HE2 -0.63 0.01 0.02 -0.04 2.99 2.34 3kk1A1 LYS 126 HE3 -0.09 -0.04 0.01 -0.04 2.99 2.84 3kk1A1 TYR 127 H -0.57 0.49 -0.27 -0.55 8.29 7.39 3kk1A1 TYR 127 HA -0.51 0.10 0.65 -0.75 4.56 4.04 3kk1A1 TYR 127 HB2 -0.99 0.12 0.04 -0.04 3.06 2.18 3kk1A1 TYR 127 HB3 -0.54 -0.05 0.12 -0.04 2.98 2.47 3kk1A1 TYR 127 HD2 -1.53 0.03 0.03 -0.04 7.15 5.63 3kk1A1 TYR 127 HE2 -0.40 -0.02 0.01 -0.04 6.85 6.40 3kk1A1 THR 128 H -0.05 0.43 -0.32 -0.55 8.28 7.80 3kk1A1 THR 128 HA 0.34 0.07 0.44 -0.75 4.39 4.49 3kk1A1 THR 128 HB 0.33 -0.07 0.14 -0.04 4.32 4.68 3kk1A1 THR 128 HG23 -0.21 0.01 -0.06 -0.04 1.22 0.92 3kk1A1 ALA 129 H 0.13 0.12 -0.77 -0.55 8.40 7.34 3kk1A1 ALA 129 HA 0.11 0.13 0.51 -0.75 4.34 4.34 3kk1A1 ALA 129 HB3 0.11 0.01 -0.12 -0.04 1.41 1.37 3kk1A1 PHE 130 H -0.01 0.52 0.42 -0.55 8.34 8.72 3kk1A1 PHE 130 HA -0.00 0.02 0.75 -0.75 4.62 4.64 3kk1A1 PHE 130 HB2 -0.05 -0.03 0.18 -0.04 3.15 3.21 3kk1A1 PHE 130 HB3 -0.00 0.08 -0.01 -0.04 3.06 3.09 3kk1A1 PHE 130 HD2 0.08 0.13 -0.14 -0.04 7.28 7.31 3kk1A1 PHE 130 HE2 -0.24 -0.03 -0.25 -0.04 7.38 6.82 3kk1A1 PHE 130 HZ -0.42 -0.02 -0.17 -0.04 7.32 6.67 3kk1A1 THR 131 H 0.19 0.27 0.17 -0.55 8.28 8.36 3kk1A1 THR 131 HA -0.17 0.09 0.97 -0.75 4.39 4.53 3kk1A1 THR 131 HB -0.07 0.10 -0.14 -0.04 4.32 4.17 3kk1A1 THR 131 HG23 -0.01 -0.02 0.01 -0.04 1.22 1.16 3kk1A1 ILE 132 H 0.02 0.41 0.20 -0.55 8.25 8.33 3kk1A1 ILE 132 HA 0.10 0.17 0.83 -0.75 4.18 4.53 3kk1A1 ILE 132 HB 0.11 -0.07 0.12 -0.04 1.89 2.01 3kk1A1 ILE 132 HG12 0.26 0.03 -0.10 -0.04 1.49 1.64 3kk1A1 ILE 132 HG13 0.34 -0.02 -0.09 -0.04 1.21 1.39 3kk1A1 ILE 132 HG23 0.05 -0.00 -0.23 -0.04 0.93 0.71 3kk1A1 ILE 132 HD13 0.16 -0.02 -0.19 -0.04 0.88 0.80 3kk1A1 PRO 133 HA 0.01 0.15 0.67 -0.51 4.44 4.75 3kk1A1 PRO 133 HB2 0.03 -0.01 0.02 -0.04 2.28 2.27 3kk1A1 PRO 133 HB3 0.02 0.07 0.12 -0.04 2.02 2.19 3kk1A1 PRO 133 HG2 0.03 -0.07 0.20 -0.04 2.03 2.16 3kk1A1 PRO 133 HG3 0.04 0.10 0.17 -0.04 2.03 2.30 3kk1A1 PRO 133 HD2 0.04 0.00 0.33 -0.04 3.68 4.01 3kk1A1 PRO 133 HD3 0.02 0.32 0.31 -0.04 3.65 4.25 3kk1A1 SER 134 H -0.00 0.19 -0.03 -0.55 8.46 8.07 3kk1A1 SER 134 HA 0.00 0.11 0.85 -0.75 4.49 4.70 3kk1A1 SER 134 HB2 0.00 -0.01 -0.07 -0.04 3.95 3.83 3kk1A1 SER 134 HB3 -0.01 -0.00 -0.07 -0.04 3.93 3.81 3kk1A1 ILE 135 H -0.00 0.08 0.07 -0.55 8.25 7.85 3kk1A1 ILE 135 HA 0.00 0.04 0.40 -0.75 4.18 3.86 3kk1A1 ILE 135 HB -0.00 0.03 0.06 -0.04 1.89 1.94 3kk1A1 ILE 135 HG12 0.00 -0.00 0.06 -0.04 1.49 1.51 3kk1A1 ILE 135 HG13 -0.00 0.00 0.11 -0.04 1.21 1.28 3kk1A1 ILE 135 HG23 0.00 -0.04 -0.16 -0.04 0.93 0.69 3kk1A1 ILE 135 HD13 -0.00 0.01 0.01 -0.04 0.88 0.86 3kk1A1 ASN 136 H 0.00 0.10 0.15 -0.55 8.53 8.24 3kk1A1 ASN 136 HA 0.00 0.37 -0.17 -0.75 4.76 4.21 3kk1A1 ASN 136 HB2 0.00 -0.01 0.05 -0.04 2.88 2.88 3kk1A1 ASN 136 HB3 0.00 0.06 0.12 -0.04 2.79 2.94 3kk1A1 ASN 136 HD21 0.02 -0.02 -0.01 -0.04 7.03 6.98 3kk1A1 ASN 136 HD22 0.01 0.03 0.02 -0.04 7.74 7.76 3kk1A1 ASN 137 H -0.00 0.12 -0.09 -0.55 8.53 8.01 3kk1A1 ASN 137 HA -0.00 0.20 0.82 -0.75 4.76 5.02 3kk1A1 ASN 137 HB2 -0.00 0.01 -0.00 -0.04 2.88 2.84 3kk1A1 ASN 137 HB3 -0.00 0.03 0.14 -0.04 2.79 2.91 3kk1A1 ASN 137 HD21 0.00 -0.02 -0.08 -0.04 7.03 6.90 3kk1A1 ASN 137 HD22 -0.00 0.04 -0.03 -0.04 7.74 7.71 3kk1A1 GLU 138 H -0.01 0.38 0.22 -0.55 8.60 8.65 3kk1A1 GLU 138 HA -0.01 0.17 0.83 -0.75 4.29 4.53 3kk1A1 GLU 138 HB2 -0.01 0.03 -0.01 -0.04 2.09 2.06 3kk1A1 GLU 138 HB3 -0.01 0.00 0.06 -0.04 1.99 2.01 3kk1A1 GLU 138 HG2 -0.00 0.03 -0.38 -0.04 2.34 1.95 3kk1A1 GLU 138 HG3 -0.00 -0.08 -0.30 -0.04 2.34 1.91 3kk1A1 THR 139 H -0.01 0.04 -0.02 -0.55 8.28 7.75 3kk1A1 THR 139 HA -0.02 0.05 0.17 -0.75 4.39 3.83 3kk1A1 THR 139 HB -0.02 0.42 0.68 -0.04 4.32 5.36 3kk1A1 THR 139 HG23 -0.02 -0.06 -0.26 -0.04 1.22 0.84 3kk1A1 PRO 140 HA -0.01 0.08 0.48 -0.51 4.44 4.47 3kk1A1 PRO 140 HB2 -0.04 0.07 -0.02 -0.04 2.28 2.26 3kk1A1 PRO 140 HB3 -0.02 0.01 0.06 -0.04 2.02 2.02 3kk1A1 PRO 140 HG2 -0.03 0.07 0.06 -0.04 2.03 2.08 3kk1A1 PRO 140 HG3 -0.02 0.01 0.04 -0.04 2.03 2.02 3kk1A1 PRO 140 HD2 -0.04 0.23 0.24 -0.04 3.68 4.06 3kk1A1 PRO 140 HD3 -0.03 0.07 0.13 -0.04 3.65 3.79 3kk1A1 GLY 141 H -0.03 0.19 0.10 -0.55 8.43 8.14 3kk1A1 GLY 141 HA2 -0.04 0.05 0.28 -0.51 4.01 3.79 3kk1A1 GLY 141 HA3 -0.03 0.07 -0.08 -0.51 4.01 3.46 3kk1A1 ILE 142 H -0.06 0.39 0.24 -0.55 8.25 8.27 3kk1A1 ILE 142 HA -0.20 0.25 1.01 -0.75 4.18 4.48 3kk1A1 ILE 142 HB -0.06 -0.04 0.05 -0.04 1.89 1.79 3kk1A1 ILE 142 HG12 -0.09 0.06 -0.40 -0.04 1.49 1.01 3kk1A1 ILE 142 HG13 -0.03 -0.03 -0.08 -0.04 1.21 1.03 3kk1A1 ILE 142 HG23 -0.61 0.02 -0.07 -0.04 0.93 0.23 3kk1A1 ILE 142 HD13 -0.04 0.01 -0.05 -0.04 0.88 0.76 3kk1A1 ARG 143 H -0.39 0.25 0.21 -0.55 8.46 7.98 3kk1A1 ARG 143 HA -0.29 0.12 1.14 -0.75 4.34 4.55 3kk1A1 ARG 143 HB2 -0.21 0.07 0.13 -0.04 1.90 1.85 3kk1A1 ARG 143 HB3 -0.18 0.13 0.01 -0.04 1.80 1.72 3kk1A1 ARG 143 HG2 -0.14 -0.06 -0.44 -0.04 1.67 0.99 3kk1A1 ARG 143 HG3 -0.12 -0.01 -0.16 -0.04 1.67 1.34 3kk1A1 ARG 143 HD2 -0.09 0.06 -0.12 -0.04 3.22 3.03 3kk1A1 ARG 143 HD3 -0.07 -0.06 -0.16 -0.04 3.22 2.90 3kk1A1 TYR 144 H -0.58 0.44 0.23 -0.55 8.29 7.83 3kk1A1 TYR 144 HA -0.28 0.21 1.09 -0.75 4.56 4.83 3kk1A1 TYR 144 HB2 -1.32 -0.05 -0.12 -0.04 3.06 1.54 3kk1A1 TYR 144 HB3 -0.34 0.07 -0.10 -0.04 2.98 2.57 3kk1A1 TYR 144 HD2 -0.29 -0.02 -0.37 -0.04 7.15 6.43 3kk1A1 TYR 144 HE2 -0.08 -0.01 -0.16 -0.04 6.85 6.57 3kk1A1 GLN 145 H -0.01 0.65 0.30 -0.55 8.47 8.87 3kk1A1 GLN 145 HA 0.15 0.19 0.43 -0.75 4.36 4.37 3kk1A1 GLN 145 HB2 0.07 0.16 0.03 -0.04 2.15 2.37 3kk1A1 GLN 145 HB3 0.01 -0.03 -0.06 -0.04 2.02 1.89 3kk1A1 GLN 145 HG2 0.00 0.01 -0.06 -0.04 2.40 2.31 3kk1A1 GLN 145 HG3 0.03 0.08 -0.48 -0.04 2.39 1.98 3kk1A1 GLN 145 HE21 -0.02 -0.05 -0.13 -0.04 6.97 6.73 3kk1A1 GLN 145 HE22 -0.00 0.02 -0.17 -0.04 7.69 7.50 3kk1A1 TYR 146 H 0.34 0.18 0.07 -0.55 8.29 8.33 3kk1A1 TYR 146 HA 0.05 0.10 0.79 -0.75 4.56 4.75 3kk1A1 TYR 146 HB2 0.08 -0.07 0.16 -0.04 3.06 3.18 3kk1A1 TYR 146 HB3 0.03 0.34 0.05 -0.04 2.98 3.36 3kk1A1 TYR 146 HD2 0.10 0.14 -0.10 -0.04 7.15 7.24 3kk1A1 TYR 146 HE2 -0.56 0.02 -0.12 -0.04 6.85 6.15 3kk1A1 ASN 147 H 0.05 0.73 0.40 -0.55 8.53 9.17 3kk1A1 ASN 147 HA 0.07 0.11 0.85 -0.75 4.76 5.03 3kk1A1 ASN 147 HB2 0.03 0.21 -0.00 -0.04 2.88 3.07 3kk1A1 ASN 147 HB3 0.04 -0.06 0.12 -0.04 2.79 2.85 3kk1A1 ASN 147 HD21 0.00 -0.14 -0.51 -0.04 7.03 6.34 3kk1A1 ASN 147 HD22 -0.00 0.53 -0.47 -0.04 7.74 7.76 3kk1A1 VAL 148 H 0.20 0.09 0.17 -0.55 8.24 8.15 3kk1A1 VAL 148 HA 0.14 0.14 0.85 -0.75 4.13 4.50 3kk1A1 VAL 148 HB 0.25 0.10 0.06 -0.04 2.12 2.49 3kk1A1 VAL 148 HG13 0.11 0.06 -0.26 -0.04 0.97 0.84 3kk1A1 VAL 148 HG23 0.15 0.02 -0.11 -0.04 0.95 0.97 3kk1A1 LEU 149 H 0.20 0.54 0.16 -0.55 8.37 8.72 3kk1A1 LEU 149 HA 0.12 0.01 0.42 -0.75 4.35 4.14 3kk1A1 LEU 149 HB2 0.15 0.04 0.17 -0.04 1.64 1.95 3kk1A1 LEU 149 HB3 0.08 -0.09 0.03 -0.04 1.64 1.62 3kk1A1 LEU 149 HG 0.11 0.26 -0.06 -0.04 1.64 1.91 3kk1A1 LEU 149 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.82 3kk1A1 LEU 149 HD23 0.20 -0.04 -0.07 -0.04 0.89 0.94 3kk1A1 PRO 150 HA -0.16 0.15 0.61 -0.51 4.44 4.53 3kk1A1 PRO 150 HB2 0.19 -0.07 -0.08 -0.04 2.28 2.28 3kk1A1 PRO 150 HB3 -1.22 0.12 0.06 -0.04 2.02 0.93 3kk1A1 PRO 150 HG2 -0.01 -0.17 0.06 -0.04 2.03 1.87 3kk1A1 PRO 150 HG3 -0.44 0.10 0.04 -0.04 2.03 1.68 3kk1A1 PRO 150 HD2 0.06 0.00 0.22 -0.04 3.68 3.91 3kk1A1 PRO 150 HD3 -0.19 0.39 0.21 -0.04 3.65 4.03 3kk1A1 GLN 151 H 0.17 0.27 0.12 -0.55 8.47 8.48 3kk1A1 GLN 151 HA 0.20 0.15 0.93 -0.75 4.36 4.88 3kk1A1 GLN 151 HB2 -0.02 0.12 0.31 -0.04 2.15 2.52 3kk1A1 GLN 151 HB3 -0.12 -0.01 0.06 -0.04 2.02 1.91 3kk1A1 GLN 151 HG2 -0.27 0.01 -0.12 -0.04 2.40 1.99 3kk1A1 GLN 151 HG3 0.07 0.05 0.03 -0.04 2.39 2.49 3kk1A1 GLN 151 HE21 -0.50 -0.06 0.00 -0.04 6.97 6.37 3kk1A1 GLN 151 HE22 -1.23 0.07 0.01 -0.04 7.69 6.49 3kk1A1 GLY 152 H 0.25 0.20 0.17 -0.55 8.43 8.50 3kk1A1 GLY 152 HA2 0.16 0.01 0.33 -0.51 4.01 4.00 3kk1A1 GLY 152 HA3 0.22 0.41 0.79 -0.51 4.01 4.91 3kk1A1 TRP 153 H 0.44 0.07 0.01 -0.55 7.97 7.94 3kk1A1 TRP 153 HA 0.03 0.11 0.62 -0.75 4.62 4.63 3kk1A1 TRP 153 HB2 -0.40 0.08 0.05 -0.04 3.23 2.91 3kk1A1 TRP 153 HB3 -0.11 0.06 0.10 -0.04 3.23 3.24 3kk1A1 TRP 153 HD1 -0.16 0.02 0.05 -0.04 7.22 7.08 3kk1A1 TRP 153 HE1 0.07 0.14 -0.06 -0.04 10.20 10.32 3kk1A1 TRP 153 HE3 -0.18 0.05 -0.04 -0.04 7.59 7.38 3kk1A1 TRP 153 HZ2 -0.53 0.08 -0.09 -0.04 7.44 6.86 3kk1A1 TRP 153 HZ3 -0.21 0.07 -0.11 -0.04 7.13 6.84 3kk1A1 TRP 153 HH2 -0.36 0.06 -0.08 -0.04 7.19 6.77 3kk1A1 LYS 154 H -0.21 0.19 0.16 -0.55 8.42 8.01 3kk1A1 LYS 154 HA -0.19 0.11 0.35 -0.75 4.32 3.84 3kk1A1 LYS 154 HB2 -0.03 -0.01 0.12 -0.04 1.87 1.91 3kk1A1 LYS 154 HB3 -0.22 0.06 0.11 -0.04 1.79 1.70 3kk1A1 LYS 154 HG2 -0.16 -0.06 0.07 -0.04 1.46 1.27 3kk1A1 LYS 154 HG3 -0.04 0.00 0.03 -0.04 1.46 1.41 3kk1A1 LYS 154 HD2 0.13 -0.00 -0.12 -0.04 1.69 1.65 3kk1A1 LYS 154 HD3 0.09 -0.08 -0.01 -0.04 1.68 1.64 3kk1A1 LYS 154 HE2 0.04 -0.11 -0.03 -0.04 2.99 2.86 3kk1A1 LYS 154 HE3 0.07 -0.07 0.09 -0.04 2.99 3.04 3kk1A1 GLY 155 H -2.34 0.03 -0.24 -0.55 8.43 5.34 3kk1A1 GLY 155 HA2 -1.59 0.17 0.53 -0.51 4.01 2.61 3kk1A1 GLY 155 HA3 -2.24 0.08 0.21 -0.51 4.01 1.56 3kk1A1 SER 156 H -0.51 0.22 -0.29 -0.55 8.46 7.33 3kk1A1 SER 156 HA -0.26 0.07 0.25 -0.75 4.49 3.80 3kk1A1 SER 156 HB2 0.09 0.05 0.18 -0.04 3.95 4.23 3kk1A1 SER 156 HB3 -0.41 -0.02 -0.01 -0.04 3.93 3.45 3kk1A1 PRO 157 HA -0.07 0.04 0.42 -0.51 4.44 4.32 3kk1A1 PRO 157 HB2 -0.16 0.03 0.05 -0.04 2.28 2.16 3kk1A1 PRO 157 HB3 -0.06 0.03 0.08 -0.04 2.02 2.02 3kk1A1 PRO 157 HG2 -0.09 0.10 0.03 -0.04 2.03 2.03 3kk1A1 PRO 157 HG3 0.05 0.01 0.05 -0.04 2.03 2.11 3kk1A1 PRO 157 HD2 -0.29 0.21 -0.20 -0.04 3.68 3.36 3kk1A1 PRO 157 HD3 -0.04 0.12 0.11 -0.04 3.65 3.80 3kk1A1 ALA 158 H -0.37 0.22 -0.29 -0.55 8.40 7.41 3kk1A1 ALA 158 HA -0.16 -0.02 0.38 -0.75 4.34 3.78 3kk1A1 ALA 158 HB3 -0.31 0.04 0.06 -0.04 1.41 1.16 3kk1A1 ILE 159 H -0.38 0.53 -0.02 -0.55 8.25 7.83 3kk1A1 ILE 159 HA -0.14 0.05 0.55 -0.75 4.18 3.89 3kk1A1 ILE 159 HB -0.19 0.05 0.11 -0.04 1.89 1.82 3kk1A1 ILE 159 HG12 -0.10 -0.01 0.02 -0.04 1.49 1.36 3kk1A1 ILE 159 HG13 -0.45 0.05 0.08 -0.04 1.21 0.85 3kk1A1 ILE 159 HG23 -0.04 0.00 -0.06 -0.04 0.93 0.80 3kk1A1 ILE 159 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 3kk1A1 PHE 160 H -0.14 0.67 -0.09 -0.55 8.34 8.23 3kk1A1 PHE 160 HA -0.16 0.10 0.52 -0.75 4.62 4.33 3kk1A1 PHE 160 HB2 -0.57 0.01 0.08 -0.04 3.15 2.62 3kk1A1 PHE 160 HB3 -0.25 0.05 0.13 -0.04 3.06 2.95 3kk1A1 PHE 160 HD2 -0.07 0.03 -0.22 -0.04 7.28 6.97 3kk1A1 PHE 160 HE2 0.05 0.18 -0.49 -0.04 7.38 7.08 3kk1A1 PHE 160 HZ 0.05 0.03 -0.12 -0.04 7.32 7.24 3kk1A1 GLN 161 H -0.01 0.61 -0.01 -0.55 8.47 8.51 3kk1A1 GLN 161 HA -0.01 0.04 0.27 -0.75 4.36 3.90 3kk1A1 GLN 161 HB2 -0.08 0.01 0.19 -0.04 2.15 2.23 3kk1A1 GLN 161 HB3 -0.06 0.01 0.02 -0.04 2.02 1.94 3kk1A1 GLN 161 HG2 -0.07 -0.04 0.09 -0.04 2.40 2.33 3kk1A1 GLN 161 HG3 0.08 -0.03 0.10 -0.04 2.39 2.50 3kk1A1 GLN 161 HE21 -0.13 -0.10 -0.05 -0.04 6.97 6.65 3kk1A1 GLN 161 HE22 -0.10 0.03 0.01 -0.04 7.69 7.58 3kk1A1 SER 162 H -0.11 0.57 -0.18 -0.55 8.46 8.19 3kk1A1 SER 162 HA -0.08 0.03 0.55 -0.75 4.49 4.23 3kk1A1 SER 162 HB2 -0.07 0.04 0.16 -0.04 3.95 4.04 3kk1A1 SER 162 HB3 -0.09 0.06 0.15 -0.04 3.93 4.01 3kk1A1 SER 163 H -0.19 0.60 -0.13 -0.55 8.46 8.19 3kk1A1 SER 163 HA -0.18 -0.01 0.42 -0.75 4.49 3.97 3kk1A1 SER 163 HB2 -0.33 0.06 0.22 -0.04 3.95 3.86 3kk1A1 SER 163 HB3 -0.21 -0.03 0.06 -0.04 3.93 3.71 3kk1A1 MET 164 H -0.37 0.57 -0.27 -0.55 8.47 7.86 3kk1A1 MET 164 HA -0.27 0.04 0.41 -0.75 4.52 3.94 3kk1A1 MET 164 HB2 -0.31 0.11 0.08 -0.04 2.15 1.98 3kk1A1 MET 164 HB3 -0.12 0.00 -0.13 -0.04 2.03 1.73 3kk1A1 MET 164 HG2 -0.71 -0.02 -0.08 -0.04 2.63 1.78 3kk1A1 MET 164 HG3 -0.11 0.02 -0.14 -0.04 2.56 2.29 3kk1A1 MET 164 HE3 0.18 -0.01 -0.10 -0.04 2.10 2.13 3kk1A1 THR 165 H -0.14 0.40 -0.17 -0.55 8.28 7.82 3kk1A1 THR 165 HA -0.07 0.02 0.38 -0.75 4.39 3.97 3kk1A1 THR 165 HB -0.08 0.10 0.23 -0.04 4.32 4.52 3kk1A1 THR 165 HG23 -0.05 -0.02 -0.07 -0.04 1.22 1.04 3kk1A1 LYS 166 H -0.14 0.60 -0.07 -0.55 8.42 8.26 3kk1A1 LYS 166 HA -0.13 -0.04 0.45 -0.75 4.32 3.85 3kk1A1 LYS 166 HB2 -0.15 0.10 0.16 -0.04 1.87 1.93 3kk1A1 LYS 166 HB3 -0.26 0.12 0.11 -0.04 1.79 1.72 3kk1A1 LYS 166 HG2 -0.17 -0.01 0.02 -0.04 1.46 1.25 3kk1A1 LYS 166 HG3 -0.20 -0.03 0.02 -0.04 1.46 1.21 3kk1A1 LYS 166 HD2 -0.08 -0.05 0.03 -0.04 1.69 1.54 3kk1A1 LYS 166 HD3 -0.09 -0.01 0.04 -0.04 1.68 1.59 3kk1A1 LYS 166 HE2 -0.08 0.05 -0.02 -0.04 2.99 2.90 3kk1A1 LYS 166 HE3 -0.07 -0.01 0.00 -0.04 2.99 2.87 3kk1A1 ILE 167 H -0.27 0.56 -0.17 -0.55 8.25 7.82 3kk1A1 ILE 167 HA -0.72 -0.02 0.37 -0.75 4.18 3.06 3kk1A1 ILE 167 HB -0.21 0.09 0.19 -0.04 1.89 1.93 3kk1A1 ILE 167 HG12 -0.82 -0.07 0.09 -0.04 1.49 0.64 3kk1A1 ILE 167 HG13 -0.40 0.14 0.14 -0.04 1.21 1.05 3kk1A1 ILE 167 HG23 -0.15 -0.02 -0.11 -0.04 0.93 0.60 3kk1A1 ILE 167 HD13 -0.08 -0.02 0.00 -0.04 0.88 0.74 3kk1A1 LEU 168 H -0.09 0.55 -0.20 -0.55 8.37 8.09 3kk1A1 LEU 168 HA 0.10 0.04 0.56 -0.75 4.35 4.28 3kk1A1 LEU 168 HB2 -0.02 0.11 0.08 -0.04 1.64 1.77 3kk1A1 LEU 168 HB3 0.03 -0.10 0.08 -0.04 1.64 1.60 3kk1A1 LEU 168 HG -0.01 0.07 -0.05 -0.04 1.64 1.60 3kk1A1 LEU 168 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.77 3kk1A1 LEU 168 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.74 3kk1A1 GLU 169 H -0.05 0.51 -0.32 -0.55 8.60 8.19 3kk1A1 GLU 169 HA -0.00 -0.01 0.28 -0.75 4.29 3.80 3kk1A1 GLU 169 HB2 -0.04 0.09 0.15 -0.04 2.09 2.24 3kk1A1 GLU 169 HB3 -0.04 0.13 0.18 -0.04 1.99 2.22 3kk1A1 GLU 169 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.25 3kk1A1 GLU 169 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.25 3kk1A1 PRO 170 HA 0.04 0.02 0.43 -0.51 4.44 4.42 3kk1A1 PRO 170 HB2 0.32 0.05 0.00 -0.04 2.28 2.61 3kk1A1 PRO 170 HB3 0.18 -0.02 0.06 -0.04 2.02 2.20 3kk1A1 PRO 170 HG2 0.25 0.10 0.07 -0.04 2.03 2.40 3kk1A1 PRO 170 HG3 0.10 -0.02 0.06 -0.04 2.03 2.12 3kk1A1 PRO 170 HD2 0.10 0.37 -0.17 -0.04 3.68 3.94 3kk1A1 PRO 170 HD3 -0.02 0.22 0.15 -0.04 3.65 3.96 3kk1A1 PHE 171 H -0.03 0.28 -0.28 -0.55 8.34 7.76 3kk1A1 PHE 171 HA -0.22 0.01 0.41 -0.75 4.62 4.07 3kk1A1 PHE 171 HB2 -0.96 0.01 0.07 -0.04 3.15 2.23 3kk1A1 PHE 171 HB3 -0.24 0.16 0.10 -0.04 3.06 3.03 3kk1A1 PHE 171 HD2 -0.15 0.05 -0.18 -0.04 7.28 6.96 3kk1A1 PHE 171 HE2 -0.04 -0.02 -0.16 -0.04 7.38 7.12 3kk1A1 PHE 171 HZ -0.05 -0.00 -0.07 -0.04 7.32 7.16 3kk1A1 ARG 172 H 0.08 0.66 -0.10 -0.55 8.46 8.55 3kk1A1 ARG 172 HA 0.04 0.09 0.29 -0.75 4.34 4.00 3kk1A1 ARG 172 HB2 0.03 0.13 0.14 -0.04 1.90 2.17 3kk1A1 ARG 172 HB3 0.01 -0.05 -0.05 -0.04 1.80 1.67 3kk1A1 ARG 172 HG2 0.06 0.01 0.05 -0.04 1.67 1.75 3kk1A1 ARG 172 HG3 0.14 -0.04 0.02 -0.04 1.67 1.75 3kk1A1 ARG 172 HD2 0.03 0.02 -0.10 -0.04 3.22 3.13 3kk1A1 ARG 172 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 3kk1A1 LYS 173 H -0.03 0.56 -0.21 -0.55 8.42 8.19 3kk1A1 LYS 173 HA -0.04 0.01 0.41 -0.75 4.32 3.95 3kk1A1 LYS 173 HB2 -0.02 0.20 0.16 -0.04 1.87 2.17 3kk1A1 LYS 173 HB3 -0.03 -0.01 -0.02 -0.04 1.79 1.69 3kk1A1 LYS 173 HG2 -0.01 -0.07 0.01 -0.04 1.46 1.34 3kk1A1 LYS 173 HG3 -0.02 -0.02 0.07 -0.04 1.46 1.45 3kk1A1 LYS 173 HD2 -0.01 0.12 -0.00 -0.04 1.69 1.76 3kk1A1 LYS 173 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.55 3kk1A1 LYS 173 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 3kk1A1 LYS 173 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3kk1A1 GLN 174 H -0.14 0.45 -0.24 -0.55 8.47 7.99 3kk1A1 GLN 174 HA -0.10 -0.01 0.49 -0.75 4.36 3.98 3kk1A1 GLN 174 HB2 -0.11 0.02 0.13 -0.04 2.15 2.15 3kk1A1 GLN 174 HB3 -0.31 0.09 0.13 -0.04 2.02 1.89 3kk1A1 GLN 174 HG2 -0.19 -0.03 -0.06 -0.04 2.40 2.08 3kk1A1 GLN 174 HG3 -0.10 -0.05 0.12 -0.04 2.39 2.32 3kk1A1 GLN 174 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.87 3kk1A1 GLN 174 HE22 -0.07 -0.03 -0.02 -0.04 7.69 7.54 3kk1A1 ASN 175 H -0.27 0.42 -0.45 -0.55 8.53 7.68 3kk1A1 ASN 175 HA -0.18 0.07 0.88 -0.75 4.76 4.78 3kk1A1 ASN 175 HB2 -0.60 0.13 0.14 -0.04 2.88 2.51 3kk1A1 ASN 175 HB3 -0.24 -0.18 0.13 -0.04 2.79 2.46 3kk1A1 ASN 175 HD21 -1.08 -0.08 -0.08 -0.04 7.03 5.75 3kk1A1 ASN 175 HD22 -2.47 0.19 0.00 -0.04 7.74 5.42 3kk1A1 PRO 176 HA -0.03 0.19 0.41 -0.51 4.44 4.50 3kk1A1 PRO 176 HB2 -0.02 -0.06 0.02 -0.04 2.28 2.19 3kk1A1 PRO 176 HB3 -0.03 0.06 0.13 -0.04 2.02 2.14 3kk1A1 PRO 176 HG2 -0.03 -0.08 -0.01 -0.04 2.03 1.87 3kk1A1 PRO 176 HG3 -0.04 0.02 0.04 -0.04 2.03 2.01 3kk1A1 PRO 176 HD2 -0.08 0.06 0.00 -0.04 3.68 3.62 3kk1A1 PRO 176 HD3 -0.08 0.37 -0.38 -0.04 3.65 3.52 3kk1A1 ASP 177 H -0.04 -0.01 -0.60 -0.55 8.40 7.20 3kk1A1 ASP 177 HA 0.01 0.29 0.96 -0.75 4.63 5.13 3kk1A1 ASP 177 HB2 -0.01 -0.03 -0.00 -0.04 2.71 2.62 3kk1A1 ASP 177 HB3 0.01 -0.08 0.15 -0.04 2.70 2.73 3kk1A1 ILE 178 H -0.00 0.45 -0.06 -0.55 8.25 8.09 3kk1A1 ILE 178 HA 0.05 0.13 0.93 -0.75 4.18 4.55 3kk1A1 ILE 178 HB 0.07 0.08 0.13 -0.04 1.89 2.13 3kk1A1 ILE 178 HG12 0.07 -0.03 -0.07 -0.04 1.49 1.42 3kk1A1 ILE 178 HG13 0.06 -0.03 0.07 -0.04 1.21 1.26 3kk1A1 ILE 178 HG23 0.15 0.00 -0.27 -0.04 0.93 0.77 3kk1A1 ILE 178 HD13 -0.01 -0.04 -0.13 -0.04 0.88 0.66 3kk1A1 VAL 179 H 0.08 0.58 0.25 -0.55 8.24 8.60 3kk1A1 VAL 179 HA 0.08 0.20 0.78 -0.75 4.13 4.43 3kk1A1 VAL 179 HB 0.10 0.04 -0.02 -0.04 2.12 2.20 3kk1A1 VAL 179 HG13 0.15 0.02 0.11 -0.04 0.97 1.21 3kk1A1 VAL 179 HG23 0.21 -0.00 -0.16 -0.04 0.95 0.96 3kk1A1 ILE 180 H 0.08 0.24 0.13 -0.55 8.25 8.15 3kk1A1 ILE 180 HA 0.16 0.40 1.14 -0.75 4.18 5.13 3kk1A1 ILE 180 HB 0.07 -0.01 0.14 -0.04 1.89 2.05 3kk1A1 ILE 180 HG12 0.07 -0.01 -0.25 -0.04 1.49 1.26 3kk1A1 ILE 180 HG13 0.13 0.04 -0.38 -0.04 1.21 0.97 3kk1A1 ILE 180 HG23 0.07 -0.01 -0.23 -0.04 0.93 0.72 3kk1A1 ILE 180 HD13 0.13 -0.00 -0.10 -0.04 0.88 0.86 3kk1A1 TYR 181 H 0.45 0.46 0.22 -0.55 8.29 8.87 3kk1A1 TYR 181 HA 0.12 0.09 0.71 -0.75 4.56 4.72 3kk1A1 TYR 181 HB2 0.04 -0.00 0.17 -0.04 3.06 3.22 3kk1A1 TYR 181 HB3 0.32 -0.03 -0.05 -0.04 2.98 3.18 3kk1A1 TYR 181 HD2 0.10 -0.03 -0.09 -0.04 7.15 7.08 3kk1A1 TYR 181 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.73 3kk1A1 GLN 182 H 0.15 0.17 0.14 -0.55 8.47 8.38 3kk1A1 GLN 182 HA 0.20 0.30 0.70 -0.75 4.36 4.81 3kk1A1 GLN 182 HB2 0.07 0.07 -0.11 -0.04 2.15 2.14 3kk1A1 GLN 182 HB3 0.05 -0.04 0.19 -0.04 2.02 2.18 3kk1A1 GLN 182 HG2 0.06 -0.04 -0.22 -0.04 2.40 2.16 3kk1A1 GLN 182 HG3 0.07 0.04 -0.12 -0.04 2.39 2.34 3kk1A1 GLN 182 HE21 -0.06 -0.02 -0.02 -0.04 6.97 6.83 3kk1A1 GLN 182 HE22 -0.03 -0.02 -0.02 -0.04 7.69 7.58 3kk1A1 TYR 183 H 0.29 0.72 0.19 -0.55 8.29 8.94 3kk1A1 TYR 183 HA 0.07 0.19 1.14 -0.75 4.56 5.20 3kk1A1 TYR 183 HB2 0.07 0.03 -0.12 -0.04 3.06 3.00 3kk1A1 TYR 183 HB3 0.01 -0.07 0.13 -0.04 2.98 3.01 3kk1A1 TYR 183 HD2 -0.03 -0.00 -0.04 -0.04 7.15 7.03 3kk1A1 TYR 183 HE2 -0.06 0.03 0.01 -0.04 6.85 6.79 3kk1A1 MET 184 H -0.38 0.17 0.11 -0.55 8.47 7.82 3kk1A1 MET 184 HA 0.04 0.05 0.29 -0.75 4.52 4.14 3kk1A1 MET 184 HB2 -0.24 0.02 0.04 -0.04 2.15 1.93 3kk1A1 MET 184 HB3 -0.03 -0.01 0.45 -0.04 2.03 2.39 3kk1A1 MET 184 HG2 -0.14 -0.00 0.07 -0.04 2.63 2.51 3kk1A1 MET 184 HG3 -0.27 -0.01 0.08 -0.04 2.56 2.32 3kk1A1 MET 184 HE3 -0.12 -0.01 0.03 -0.04 2.10 1.96 3kk1A1 ASP 185 H -0.02 0.06 0.17 -0.55 8.40 8.06 3kk1A1 ASP 185 HA 0.35 0.25 0.62 -0.75 4.63 5.09 3kk1A1 ASP 185 HB2 0.16 -0.01 0.20 -0.04 2.71 3.02 3kk1A1 ASP 185 HB3 -0.12 -0.04 0.05 -0.04 2.70 2.55 3kk1A1 ASP 186 H 0.16 0.66 -0.33 -0.55 8.40 8.35 3kk1A1 ASP 186 HA 0.18 0.13 0.78 -0.75 4.63 4.97 3kk1A1 ASP 186 HB2 0.20 0.13 0.24 -0.04 2.71 3.24 3kk1A1 ASP 186 HB3 0.29 -0.10 0.10 -0.04 2.70 2.94 3kk1A1 LEU 187 H 0.19 0.87 0.39 -0.55 8.37 9.28 3kk1A1 LEU 187 HA 0.24 0.40 1.12 -0.75 4.35 5.35 3kk1A1 LEU 187 HB2 0.09 -0.11 0.10 -0.04 1.64 1.68 3kk1A1 LEU 187 HB3 0.08 0.02 -0.11 -0.04 1.64 1.59 3kk1A1 LEU 187 HG 0.11 0.02 -0.32 -0.04 1.64 1.41 3kk1A1 LEU 187 HD13 0.01 -0.01 -0.16 -0.04 0.93 0.73 3kk1A1 LEU 187 HD23 0.12 0.07 -0.34 -0.04 0.89 0.70 3kk1A1 TYR 188 H 0.37 0.57 0.25 -0.55 8.29 8.93 3kk1A1 TYR 188 HA -0.15 0.24 1.06 -0.75 4.56 4.95 3kk1A1 TYR 188 HB2 -0.71 -0.03 0.06 -0.04 3.06 2.34 3kk1A1 TYR 188 HB3 -0.11 -0.03 0.19 -0.04 2.98 2.99 3kk1A1 TYR 188 HD2 -0.58 -0.08 -0.18 -0.04 7.15 6.28 3kk1A1 TYR 188 HE2 -0.43 -0.01 -0.11 -0.04 6.85 6.26 3kk1A1 VAL 189 H -0.43 0.85 0.34 -0.55 8.24 8.46 3kk1A1 VAL 189 HA -0.01 0.44 1.23 -0.75 4.13 5.04 3kk1A1 VAL 189 HB -0.10 -0.10 0.07 -0.04 2.12 1.96 3kk1A1 VAL 189 HG13 -0.00 -0.00 -0.21 -0.04 0.97 0.72 3kk1A1 VAL 189 HG23 -0.04 0.01 -0.29 -0.04 0.95 0.59 3kk1A1 GLY 190 H -0.01 0.73 0.37 -0.55 8.43 8.98 3kk1A1 GLY 190 HA2 -0.18 0.35 1.17 -0.51 4.01 4.84 3kk1A1 GLY 190 HA3 -0.11 0.00 0.37 -0.51 4.01 3.76 3kk1A1 SER 191 H -0.06 0.50 0.41 -0.55 8.46 8.77 3kk1A1 SER 191 HA 0.05 0.28 0.95 -0.75 4.49 5.01 3kk1A1 SER 191 HB2 0.10 -0.02 0.14 -0.04 3.95 4.13 3kk1A1 SER 191 HB3 0.18 0.12 -0.18 -0.04 3.93 4.00 3kk1A1 ASP 192 H 0.03 0.31 0.19 -0.55 8.40 8.38 3kk1A1 ASP 192 HA -0.01 0.04 0.95 -0.75 4.63 4.85 3kk1A1 ASP 192 HB2 0.01 0.04 0.15 -0.04 2.71 2.87 3kk1A1 ASP 192 HB3 0.00 -0.01 0.24 -0.04 2.70 2.90 3kk1A1 LEU 193 H 0.04 0.02 -0.40 -0.55 8.37 7.49 3kk1A1 LEU 193 HA 0.02 0.14 0.65 -0.75 4.35 4.41 3kk1A1 LEU 193 HB2 0.12 0.00 -0.12 -0.04 1.64 1.61 3kk1A1 LEU 193 HB3 0.06 -0.08 -0.05 -0.04 1.64 1.53 3kk1A1 LEU 193 HG 0.05 -0.11 -0.05 -0.04 1.64 1.48 3kk1A1 LEU 193 HD13 0.05 0.04 -0.12 -0.04 0.93 0.86 3kk1A1 LEU 193 HD23 0.02 0.03 -0.08 -0.04 0.89 0.82 3kk1A1 GLU 194 H 0.03 0.09 0.14 -0.55 8.60 8.31 3kk1A1 GLU 194 HA 0.00 0.23 0.51 -0.75 4.29 4.27 3kk1A1 GLU 194 HB2 0.02 -0.13 0.07 -0.04 2.09 2.01 3kk1A1 GLU 194 HB3 0.01 0.02 0.13 -0.04 1.99 2.11 3kk1A1 GLU 194 HG2 0.01 0.03 0.06 -0.04 2.34 2.40 3kk1A1 GLU 194 HG3 0.01 0.10 0.03 -0.04 2.34 2.43 3kk1A1 ILE 195 H 0.01 0.23 0.15 -0.55 8.25 8.08 3kk1A1 ILE 195 HA 0.01 0.14 0.20 -0.75 4.18 3.78 3kk1A1 ILE 195 HB 0.02 -0.05 0.12 -0.04 1.89 1.94 3kk1A1 ILE 195 HG12 -0.01 0.12 0.12 -0.04 1.49 1.68 3kk1A1 ILE 195 HG13 -0.00 -0.08 0.20 -0.04 1.21 1.28 3kk1A1 ILE 195 HG23 0.03 0.02 -0.01 -0.04 0.93 0.93 3kk1A1 ILE 195 HD13 0.01 0.02 0.07 -0.04 0.88 0.94 3kk1A1 GLY 196 H 0.04 0.05 -0.25 -0.55 8.43 7.72 3kk1A1 GLY 196 HA2 0.05 0.13 0.35 -0.51 4.01 4.03 3kk1A1 GLY 196 HA3 0.03 0.07 0.27 -0.51 4.01 3.87 3kk1A1 GLN 197 H 0.05 0.13 -0.05 -0.55 8.47 8.05 3kk1A1 GLN 197 HA 0.03 0.12 0.66 -0.75 4.36 4.42 3kk1A1 GLN 197 HB2 0.03 -0.02 0.11 -0.04 2.15 2.22 3kk1A1 GLN 197 HB3 0.04 -0.03 0.08 -0.04 2.02 2.07 3kk1A1 GLN 197 HG2 0.03 0.03 -0.08 -0.04 2.40 2.34 3kk1A1 GLN 197 HG3 0.02 0.02 0.06 -0.04 2.39 2.45 3kk1A1 GLN 197 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 3kk1A1 GLN 197 HE22 0.01 0.04 -0.02 -0.04 7.69 7.67 3kk1A1 HIS 198 H 0.14 0.59 -0.29 -0.55 8.41 8.31 3kk1A1 HIS 198 HA 0.01 0.04 0.34 -0.75 4.63 4.27 3kk1A1 HIS 198 HB2 -0.01 -0.02 -0.24 -0.04 3.26 2.96 3kk1A1 HIS 198 HB3 0.00 0.15 -0.10 -0.04 3.20 3.20 3kk1A1 HIS 198 HD2 -0.00 0.02 -0.27 -0.04 6.97 6.68 3kk1A1 HIS 198 HE1 -0.12 0.17 -0.33 -0.04 7.75 7.42 3kk1A1 ARG 199 H 0.12 0.42 -0.21 -0.55 8.46 8.24 3kk1A1 ARG 199 HA 0.01 0.05 0.28 -0.75 4.34 3.92 3kk1A1 ARG 199 HB2 0.05 0.08 0.17 -0.04 1.90 2.16 3kk1A1 ARG 199 HB3 0.04 -0.02 -0.02 -0.04 1.80 1.76 3kk1A1 ARG 199 HG2 0.11 0.42 0.14 -0.04 1.67 2.31 3kk1A1 ARG 199 HG3 0.06 -0.08 -0.00 -0.04 1.67 1.61 3kk1A1 ARG 199 HD2 0.07 -0.02 -0.02 -0.04 3.22 3.21 3kk1A1 ARG 199 HD3 0.13 -0.01 -0.04 -0.04 3.22 3.25 3kk1A1 THR 200 H 0.02 0.38 -0.24 -0.55 8.28 7.89 3kk1A1 THR 200 HA 0.01 0.01 0.40 -0.75 4.39 4.05 3kk1A1 THR 200 HB 0.02 0.13 0.14 -0.04 4.32 4.57 3kk1A1 THR 200 HG23 0.02 -0.01 -0.12 -0.04 1.22 1.07 3kk1A1 LYS 201 H -0.02 0.39 -0.43 -0.55 8.42 7.80 3kk1A1 LYS 201 HA 0.04 0.02 0.41 -0.75 4.32 4.04 3kk1A1 LYS 201 HB2 -0.00 0.04 0.10 -0.04 1.87 1.97 3kk1A1 LYS 201 HB3 -0.09 0.12 0.10 -0.04 1.79 1.88 3kk1A1 LYS 201 HG2 0.02 -0.03 -0.04 -0.04 1.46 1.36 3kk1A1 LYS 201 HG3 0.13 0.01 -0.11 -0.04 1.46 1.44 3kk1A1 LYS 201 HD2 -0.05 0.05 -0.02 -0.04 1.69 1.64 3kk1A1 LYS 201 HD3 0.05 -0.04 0.06 -0.04 1.68 1.71 3kk1A1 LYS 201 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.92 3kk1A1 LYS 201 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 3kk1A1 ILE 202 H -0.15 0.61 -0.09 -0.55 8.25 8.07 3kk1A1 ILE 202 HA -0.10 0.04 0.42 -0.75 4.18 3.79 3kk1A1 ILE 202 HB -0.09 0.11 0.11 -0.04 1.89 1.97 3kk1A1 ILE 202 HG12 -0.67 0.19 -0.11 -0.04 1.49 0.85 3kk1A1 ILE 202 HG13 -0.23 -0.02 -0.13 -0.04 1.21 0.78 3kk1A1 ILE 202 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.66 3kk1A1 ILE 202 HD13 -0.23 -0.00 -0.12 -0.04 0.88 0.49 3kk1A1 GLU 203 H -0.01 0.54 -0.15 -0.55 8.60 8.44 3kk1A1 GLU 203 HA 0.01 0.03 0.48 -0.75 4.29 4.06 3kk1A1 GLU 203 HB2 0.02 0.14 0.13 -0.04 2.09 2.33 3kk1A1 GLU 203 HB3 0.02 -0.05 -0.00 -0.04 1.99 1.92 3kk1A1 GLU 203 HG2 0.01 0.11 0.00 -0.04 2.34 2.43 3kk1A1 GLU 203 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.26 3kk1A1 GLU 204 H 0.05 0.42 -0.28 -0.55 8.60 8.24 3kk1A1 GLU 204 HA 0.10 -0.01 0.49 -0.75 4.29 4.12 3kk1A1 GLU 204 HB2 0.09 0.02 0.13 -0.04 2.09 2.28 3kk1A1 GLU 204 HB3 0.20 0.22 0.17 -0.04 1.99 2.53 3kk1A1 GLU 204 HG2 0.28 -0.01 -0.14 -0.04 2.34 2.43 3kk1A1 GLU 204 HG3 0.12 -0.05 0.03 -0.04 2.34 2.39 3kk1A1 LEU 205 H 0.05 0.47 -0.18 -0.55 8.37 8.16 3kk1A1 LEU 205 HA -0.54 0.01 0.39 -0.75 4.35 3.46 3kk1A1 LEU 205 HB2 -0.22 0.08 0.15 -0.04 1.64 1.61 3kk1A1 LEU 205 HB3 -0.20 0.09 0.04 -0.04 1.64 1.54 3kk1A1 LEU 205 HG -0.87 0.01 -0.05 -0.04 1.64 0.68 3kk1A1 LEU 205 HD13 -0.21 -0.01 -0.13 -0.04 0.93 0.54 3kk1A1 LEU 205 HD23 -1.33 -0.02 0.02 -0.04 0.89 -0.48 3kk1A1 ARG 206 H -0.02 0.41 -0.28 -0.55 8.46 8.02 3kk1A1 ARG 206 HA 0.00 0.06 0.42 -0.75 4.34 4.06 3kk1A1 ARG 206 HB2 0.01 0.04 0.18 -0.04 1.90 2.10 3kk1A1 ARG 206 HB3 0.02 -0.05 0.01 -0.04 1.80 1.74 3kk1A1 ARG 206 HG2 0.01 -0.01 -0.00 -0.04 1.67 1.62 3kk1A1 ARG 206 HG3 -0.02 0.12 0.01 -0.04 1.67 1.73 3kk1A1 ARG 206 HD2 0.01 -0.03 -0.09 -0.04 3.22 3.06 3kk1A1 ARG 206 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.10 3kk1A1 GLN 207 H 0.04 0.72 0.04 -0.55 8.47 8.73 3kk1A1 GLN 207 HA 0.02 -0.01 0.50 -0.75 4.36 4.12 3kk1A1 GLN 207 HB2 0.07 0.11 0.21 -0.04 2.15 2.50 3kk1A1 GLN 207 HB3 0.05 -0.03 -0.04 -0.04 2.02 1.96 3kk1A1 GLN 207 HG2 0.03 0.03 0.05 -0.04 2.40 2.47 3kk1A1 GLN 207 HG3 0.03 -0.05 0.01 -0.04 2.39 2.34 3kk1A1 GLN 207 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.91 3kk1A1 GLN 207 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 3kk1A1 HIS 208 H 0.17 0.59 -0.33 -0.55 8.41 8.30 3kk1A1 HIS 208 HA 0.10 -0.03 0.29 -0.75 4.63 4.24 3kk1A1 HIS 208 HB2 0.21 -0.02 0.08 -0.04 3.26 3.49 3kk1A1 HIS 208 HB3 0.02 0.18 0.19 -0.04 3.20 3.54 3kk1A1 HIS 208 HD2 0.08 0.01 -0.18 -0.04 6.97 6.83 3kk1A1 HIS 208 HE1 0.36 -0.06 0.00 -0.04 7.75 8.01 3kk1A1 LEU 209 H 0.11 0.64 -0.02 -0.55 8.37 8.56 3kk1A1 LEU 209 HA 0.13 0.00 0.41 -0.75 4.35 4.14 3kk1A1 LEU 209 HB2 0.04 0.08 0.20 -0.04 1.64 1.92 3kk1A1 LEU 209 HB3 0.06 0.23 -0.02 -0.04 1.64 1.87 3kk1A1 LEU 209 HG 0.07 -0.05 -0.09 -0.04 1.64 1.53 3kk1A1 LEU 209 HD13 0.09 -0.00 -0.06 -0.04 0.93 0.92 3kk1A1 LEU 209 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.68 3kk1A1 LEU 210 H 0.03 0.67 -0.14 -0.55 8.37 8.39 3kk1A1 LEU 210 HA 0.03 0.03 0.16 -0.75 4.35 3.82 3kk1A1 LEU 210 HB2 0.02 0.02 0.09 -0.04 1.64 1.72 3kk1A1 LEU 210 HB3 0.00 0.06 0.13 -0.04 1.64 1.79 3kk1A1 LEU 210 HG -0.01 -0.00 -0.15 -0.04 1.64 1.43 3kk1A1 LEU 210 HD13 0.02 -0.03 -0.11 -0.04 0.93 0.77 3kk1A1 LEU 210 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.78 3kk1A1 ARG 211 H -0.07 0.63 -0.20 -0.55 8.46 8.26 3kk1A1 ARG 211 HA -0.19 -0.03 0.54 -0.75 4.34 3.91 3kk1A1 ARG 211 HB2 -0.18 -0.07 0.10 -0.04 1.90 1.71 3kk1A1 ARG 211 HB3 -0.31 0.21 0.16 -0.04 1.80 1.82 3kk1A1 ARG 211 HG2 -0.45 -0.05 0.07 -0.04 1.67 1.19 3kk1A1 ARG 211 HG3 -0.33 -0.09 0.01 -0.04 1.67 1.21 3kk1A1 ARG 211 HD2 -1.15 0.06 -0.09 -0.04 3.22 2.00 3kk1A1 ARG 211 HD3 -1.74 0.08 -0.72 -0.04 3.22 0.80 3kk1A1 TRP 212 H -0.01 0.45 -0.33 -0.55 7.97 7.52 3kk1A1 TRP 212 HA -0.06 0.10 0.83 -0.75 4.62 4.74 3kk1A1 TRP 212 HB2 -0.13 0.14 0.19 -0.04 3.23 3.39 3kk1A1 TRP 212 HB3 -0.07 -0.09 0.22 -0.04 3.23 3.24 3kk1A1 TRP 212 HD1 -0.70 0.17 0.03 -0.04 7.22 6.68 3kk1A1 TRP 212 HE1 -0.15 -0.07 0.01 -0.04 10.20 9.95 3kk1A1 TRP 212 HE3 -0.04 -0.04 0.02 -0.04 7.59 7.50 3kk1A1 TRP 212 HZ2 0.00 -0.05 -0.01 -0.04 7.44 7.34 3kk1A1 TRP 212 HZ3 -0.02 0.02 -0.22 -0.04 7.13 6.88 3kk1A1 TRP 212 HH2 -0.01 -0.05 -0.03 -0.04 7.19 7.07 3kk1A1 GLY 213 H 0.03 0.38 -0.52 -0.55 8.43 7.78 3kk1A1 GLY 213 HA2 0.05 -0.01 0.09 -0.51 4.01 3.63 3kk1A1 GLY 213 HA3 0.10 0.08 0.24 -0.51 4.01 3.92 3kk1A1 LEU 214 H 0.11 0.47 -0.29 -0.55 8.37 8.11 3kk1A1 LEU 214 HA 0.11 0.18 0.87 -0.75 4.35 4.75 3kk1A1 LEU 214 HB2 0.09 -0.05 -0.03 -0.04 1.64 1.62 3kk1A1 LEU 214 HB3 0.11 -0.04 -0.07 -0.04 1.64 1.60 3kk1A1 LEU 214 HG 0.11 0.12 -0.21 -0.04 1.64 1.62 3kk1A1 LEU 214 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.81 3kk1A1 LEU 214 HD23 0.13 0.02 -0.21 -0.04 0.89 0.80 3kk1A1 THR 215 H 0.08 0.21 0.15 -0.55 8.28 8.17 3kk1A1 THR 215 HA 0.05 0.15 0.61 -0.75 4.39 4.44 3kk1A1 THR 215 HB 0.04 -0.06 0.01 -0.04 4.32 4.27 3kk1A1 THR 215 HG23 0.05 0.05 -0.06 -0.04 1.22 1.22 3kk1A1 THR 216 H 0.04 0.17 0.06 -0.55 8.28 7.99 3kk1A1 THR 216 HA 0.05 0.27 0.87 -0.75 4.39 4.82 3kk1A1 THR 216 HB 0.04 0.03 0.10 -0.04 4.32 4.45 3kk1A1 THR 216 HG23 0.05 0.04 -0.26 -0.04 1.22 1.01 3kk1A1 PRO 217 HA 0.03 0.08 0.47 -0.51 4.44 4.50 3kk1A1 PRO 217 HB2 0.02 0.02 0.02 -0.04 2.28 2.30 3kk1A1 PRO 217 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 3kk1A1 PRO 217 HG2 0.03 0.03 -0.20 -0.04 2.03 1.85 3kk1A1 PRO 217 HG3 0.03 -0.03 -0.07 -0.04 2.03 1.92 3kk1A1 PRO 217 HD2 0.05 0.36 0.06 -0.04 3.68 4.10 3kk1A1 PRO 217 HD3 0.04 0.05 -0.15 -0.04 3.65 3.54 3kk1A1 ASP 218 H 0.02 0.18 0.14 -0.55 8.40 8.19 3kk1A1 ASP 218 HA 0.02 0.08 1.00 -0.75 4.63 4.98 3kk1A1 ASP 218 HB2 0.01 0.02 0.08 -0.04 2.71 2.78 3kk1A1 ASP 218 HB3 0.01 0.06 0.17 -0.04 2.70 2.90 3kk1A1 LYS 219 H -0.04 0.11 0.03 -0.55 8.42 7.97 3kk1A1 LYS 219 HA -0.05 0.06 0.22 -0.75 4.32 3.79 3kk1A1 LYS 219 HB2 0.01 -0.06 -0.64 -0.04 1.87 1.15 3kk1A1 LYS 219 HB3 0.04 0.11 -0.16 -0.04 1.79 1.74 3kk1A1 LYS 219 HG2 -0.01 0.02 0.01 -0.04 1.46 1.44 3kk1A1 LYS 219 HG3 -0.00 -0.01 -0.13 -0.04 1.46 1.28 3kk1A1 LYS 219 HD2 0.02 0.04 -0.15 -0.04 1.69 1.57 3kk1A1 LYS 219 HD3 0.04 0.02 -0.04 -0.04 1.68 1.66 3kk1A1 LYS 219 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3kk1A1 LYS 219 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.87 3kk1A1 LYS 220 H 0.02 -0.04 0.30 -0.55 8.42 8.15 3kk1A1 LYS 220 HA 0.10 0.32 1.14 -0.75 4.32 5.13 3kk1A1 LYS 220 HB2 0.05 0.20 0.13 -0.04 1.87 2.20 3kk1A1 LYS 220 HB3 0.05 -0.13 0.20 -0.04 1.79 1.87 3kk1A1 LYS 220 HG2 0.09 -0.01 -0.23 -0.04 1.46 1.26 3kk1A1 LYS 220 HG3 0.07 0.07 0.03 -0.04 1.46 1.59 3kk1A1 LYS 220 HD2 0.04 0.07 -0.03 -0.04 1.69 1.73 3kk1A1 LYS 220 HD3 0.04 -0.08 -0.03 -0.04 1.68 1.58 3kk1A1 LYS 220 HE2 0.03 0.01 -0.09 -0.04 2.99 2.90 3kk1A1 LYS 220 HE3 0.04 -0.07 -0.07 -0.04 2.99 2.85 3kk1A1 HIS 221 H 0.27 0.52 0.16 -0.55 8.41 8.82 3kk1A1 HIS 221 HA 0.11 -0.01 0.52 -0.75 4.63 4.50 3kk1A1 HIS 221 HB2 0.23 0.10 0.34 -0.04 3.26 3.90 3kk1A1 HIS 221 HB3 0.56 0.02 0.03 -0.04 3.20 3.77 3kk1A1 HIS 221 HD2 0.06 0.20 0.09 -0.04 6.97 7.27 3kk1A1 HIS 221 HE1 0.15 0.10 0.14 -0.04 7.75 8.10 3kk1A1 GLN 222 H 0.14 0.07 0.09 -0.55 8.47 8.22 3kk1A1 GLN 222 HA 0.20 0.27 0.81 -0.75 4.36 4.88 3kk1A1 GLN 222 HB2 0.08 0.13 0.03 -0.04 2.15 2.34 3kk1A1 GLN 222 HB3 0.07 -0.25 0.19 -0.04 2.02 1.98 3kk1A1 GLN 222 HG2 0.07 -0.06 -0.02 -0.04 2.40 2.35 3kk1A1 GLN 222 HG3 0.10 0.06 -0.06 -0.04 2.39 2.44 3kk1A1 GLN 222 HE21 0.04 -0.00 -0.03 -0.04 6.97 6.94 3kk1A1 GLN 222 HE22 0.05 -0.02 -0.04 -0.04 7.69 7.64 3kk1A1 LYS 223 H 0.06 0.14 0.04 -0.55 8.42 8.11 3kk1A1 LYS 223 HA 0.06 0.16 0.78 -0.75 4.32 4.56 3kk1A1 LYS 223 HB2 0.04 -0.04 0.16 -0.04 1.87 1.99 3kk1A1 LYS 223 HB3 0.01 -0.00 0.27 -0.04 1.79 2.03 3kk1A1 LYS 223 HG2 0.01 0.06 0.12 -0.04 1.46 1.61 3kk1A1 LYS 223 HG3 0.02 -0.05 0.10 -0.04 1.46 1.48 3kk1A1 LYS 223 HD2 0.00 -0.04 0.07 -0.04 1.69 1.69 3kk1A1 LYS 223 HD3 0.00 -0.02 0.12 -0.04 1.68 1.75 3kk1A1 LYS 223 HE2 -0.01 -0.01 0.05 -0.04 2.99 2.97 3kk1A1 LYS 223 HE3 -0.03 0.07 -0.01 -0.04 2.99 2.98 3kk1A1 GLU 224 H -0.15 0.39 -0.59 -0.55 8.60 7.70 3kk1A1 GLU 224 HA -0.13 0.27 0.74 -0.75 4.29 4.41 3kk1A1 GLU 224 HB2 -0.00 -0.19 -0.23 -0.04 2.09 1.63 3kk1A1 GLU 224 HB3 -0.04 -0.02 -0.07 -0.04 1.99 1.82 3kk1A1 GLU 224 HG2 -0.07 0.18 -0.09 -0.04 2.34 2.31 3kk1A1 GLU 224 HG3 -0.02 -0.00 -0.03 -0.04 2.34 2.24 3kk1A1 PRO 225 HA -0.74 0.00 0.66 -0.51 4.44 3.85 3kk1A1 PRO 225 HB2 -0.11 0.01 0.02 -0.04 2.28 2.16 3kk1A1 PRO 225 HB3 -0.13 0.03 0.17 -0.04 2.02 2.05 3kk1A1 PRO 225 HG2 -0.04 0.02 0.04 -0.04 2.03 2.01 3kk1A1 PRO 225 HG3 -0.09 0.06 0.01 -0.04 2.03 1.97 3kk1A1 PRO 225 HD2 -0.14 0.14 -0.07 -0.04 3.68 3.57 3kk1A1 PRO 225 HD3 -0.19 -0.04 -0.13 -0.04 3.65 3.24 3kk1A1 PRO 226 HA -0.34 0.19 0.50 -0.51 4.44 4.27 3kk1A1 PRO 226 HB2 -0.37 0.02 -0.23 -0.04 2.28 1.65 3kk1A1 PRO 226 HB3 -1.16 -0.02 -0.10 -0.04 2.02 0.70 3kk1A1 PRO 226 HG2 -0.06 0.00 -0.00 -0.04 2.03 1.93 3kk1A1 PRO 226 HG3 -0.04 0.01 -0.00 -0.04 2.03 1.96 3kk1A1 PRO 226 HD2 -0.07 0.06 0.09 -0.04 3.68 3.72 3kk1A1 PRO 226 HD3 -0.05 0.06 0.26 -0.04 3.65 3.88 3kk1A1 PHE 227 H 0.00 0.53 0.31 -0.55 8.34 8.63 3kk1A1 PHE 227 HA -0.18 0.15 0.71 -0.75 4.62 4.54 3kk1A1 PHE 227 HB2 -0.07 -0.04 0.09 -0.04 3.15 3.09 3kk1A1 PHE 227 HB3 -0.25 0.00 -0.07 -0.04 3.06 2.70 3kk1A1 PHE 227 HD2 -0.11 0.01 -0.07 -0.04 7.28 7.07 3kk1A1 PHE 227 HE2 -0.03 0.06 -0.22 -0.04 7.38 7.14 3kk1A1 PHE 227 HZ -0.07 0.16 -0.02 -0.04 7.32 7.36 3kk1A1 LEU 228 H -0.47 0.15 0.17 -0.55 8.37 7.67 3kk1A1 LEU 228 HA 0.20 0.34 1.03 -0.75 4.35 5.16 3kk1A1 LEU 228 HB2 0.57 -0.04 0.19 -0.04 1.64 2.32 3kk1A1 LEU 228 HB3 0.26 -0.07 0.01 -0.04 1.64 1.80 3kk1A1 LEU 228 HG 0.16 0.02 -0.00 -0.04 1.64 1.78 3kk1A1 LEU 228 HD13 0.15 0.07 -0.17 -0.04 0.93 0.93 3kk1A1 LEU 228 HD23 0.16 -0.02 -0.01 -0.04 0.89 0.98 3kk1A1 TRP 229 H 0.34 0.52 0.05 -0.55 7.97 8.35 3kk1A1 TRP 229 HA 0.07 0.09 0.85 -0.75 4.62 4.88 3kk1A1 TRP 229 HB2 0.04 0.04 -0.44 -0.04 3.23 2.82 3kk1A1 TRP 229 HB3 0.07 0.02 -0.12 -0.04 3.23 3.15 3kk1A1 TRP 229 HD1 0.08 0.03 -0.10 -0.04 7.22 7.19 3kk1A1 TRP 229 HE1 0.08 0.03 -0.16 -0.04 10.20 10.10 3kk1A1 TRP 229 HE3 -0.13 -0.04 -0.16 -0.04 7.59 7.22 3kk1A1 TRP 229 HZ2 -0.20 -0.01 -0.16 -0.04 7.44 7.03 3kk1A1 TRP 229 HZ3 -0.62 -0.03 -0.20 -0.04 7.13 6.24 3kk1A1 TRP 229 HH2 -0.52 -0.03 -0.34 -0.04 7.19 6.26 3kk1A1 MET 230 H -0.25 0.17 0.11 -0.55 8.47 7.96 3kk1A1 MET 230 HA -0.45 0.02 0.31 -0.75 4.52 3.65 3kk1A1 MET 230 HB2 -0.87 0.17 -0.39 -0.04 2.15 1.02 3kk1A1 MET 230 HB3 -0.55 0.08 0.13 -0.04 2.03 1.65 3kk1A1 MET 230 HG2 -2.74 -0.09 -0.20 -0.04 2.63 -0.43 3kk1A1 MET 230 HG3 -2.25 0.07 -0.15 -0.04 2.56 0.20 3kk1A1 MET 230 HE3 -1.12 0.02 0.00 -0.04 2.10 0.97 3kk1A1 GLY 231 H -0.05 0.01 -0.33 -0.55 8.43 7.52 3kk1A1 GLY 231 HA2 -0.07 -0.03 0.27 -0.51 4.01 3.67 3kk1A1 GLY 231 HA3 -0.20 0.16 0.65 -0.51 4.01 4.12 3kk1A1 TYR 232 H 0.20 0.37 -0.26 -0.55 8.29 8.05 3kk1A1 TYR 232 HA 0.24 0.15 1.03 -0.75 4.56 5.23 3kk1A1 TYR 232 HB2 0.28 0.02 0.01 -0.04 3.06 3.33 3kk1A1 TYR 232 HB3 0.32 0.04 0.11 -0.04 2.98 3.41 3kk1A1 TYR 232 HD2 0.08 0.08 -0.14 -0.04 7.15 7.13 3kk1A1 TYR 232 HE2 -0.32 0.01 -0.03 -0.04 6.85 6.48 3kk1A1 GLU 233 H 0.44 0.68 0.29 -0.55 8.60 9.46 3kk1A1 GLU 233 HA 0.23 0.39 0.65 -0.75 4.29 4.81 3kk1A1 GLU 233 HB2 0.06 -0.03 -0.12 -0.04 2.09 1.97 3kk1A1 GLU 233 HB3 0.15 0.01 -0.01 -0.04 1.99 2.10 3kk1A1 GLU 233 HG2 0.27 0.07 -0.19 -0.04 2.34 2.45 3kk1A1 GLU 233 HG3 0.32 -0.05 -0.05 -0.04 2.34 2.52 3kk1A1 LEU 234 H 0.21 0.56 0.23 -0.55 8.37 8.82 3kk1A1 LEU 234 HA 0.46 0.15 0.88 -0.75 4.35 5.08 3kk1A1 LEU 234 HB2 0.29 -0.10 0.08 -0.04 1.64 1.86 3kk1A1 LEU 234 HB3 0.37 0.12 0.01 -0.04 1.64 2.09 3kk1A1 LEU 234 HG 0.31 0.02 -0.06 -0.04 1.64 1.87 3kk1A1 LEU 234 HD13 -0.18 -0.01 -0.11 -0.04 0.93 0.58 3kk1A1 LEU 234 HD23 0.30 0.02 -0.17 -0.04 0.89 1.00 3kk1A1 HIS 235 H 0.52 0.86 0.44 -0.55 8.41 9.68 3kk1A1 HIS 235 HA 0.12 0.08 0.87 -0.75 4.63 4.95 3kk1A1 HIS 235 HB2 0.09 -0.07 0.15 -0.04 3.26 3.40 3kk1A1 HIS 235 HB3 0.06 -0.02 0.18 -0.04 3.20 3.38 3kk1A1 HIS 235 HD2 0.01 -0.01 -0.05 -0.04 6.97 6.88 3kk1A1 HIS 235 HE1 0.09 0.04 -0.15 -0.04 7.75 7.69 3kk1A1 PRO 236 HA 0.14 0.12 0.28 -0.51 4.44 4.47 3kk1A1 PRO 236 HB2 0.10 0.00 0.04 -0.04 2.28 2.39 3kk1A1 PRO 236 HB3 0.08 0.07 0.11 -0.04 2.02 2.23 3kk1A1 PRO 236 HG2 0.07 0.03 0.09 -0.04 2.03 2.18 3kk1A1 PRO 236 HG3 0.08 0.06 0.10 -0.04 2.03 2.22 3kk1A1 PRO 236 HD2 0.17 0.08 0.20 -0.04 3.68 4.08 3kk1A1 PRO 236 HD3 0.14 0.11 0.23 -0.04 3.65 4.09 3kk1A1 ASP 237 H 0.22 -0.02 -0.29 -0.55 8.40 7.76 3kk1A1 ASP 237 HA 0.28 0.22 0.82 -0.75 4.63 5.20 3kk1A1 ASP 237 HB2 0.06 -0.02 -0.02 -0.04 2.71 2.69 3kk1A1 ASP 237 HB3 0.08 0.01 0.07 -0.04 2.70 2.82 3kk1A1 LYS 238 H 0.27 0.06 -0.09 -0.55 8.42 8.10 3kk1A1 LYS 238 HA -0.18 0.25 0.78 -0.75 4.32 4.42 3kk1A1 LYS 238 HB2 -0.12 0.20 0.13 -0.04 1.87 2.04 3kk1A1 LYS 238 HB3 -0.15 0.00 -0.25 -0.04 1.79 1.35 3kk1A1 LYS 238 HG2 -0.17 -0.21 -0.05 -0.04 1.46 0.99 3kk1A1 LYS 238 HG3 -0.31 0.05 -0.24 -0.04 1.46 0.92 3kk1A1 LYS 238 HD2 -1.03 0.07 -0.09 -0.04 1.69 0.61 3kk1A1 LYS 238 HD3 -0.39 -0.07 -0.10 -0.04 1.68 1.09 3kk1A1 LYS 238 HE2 -0.50 0.06 -0.12 -0.04 2.99 2.38 3kk1A1 LYS 238 HE3 -0.46 0.00 -0.08 -0.04 2.99 2.41 3kk1A1 TRP 239 H -0.41 0.73 0.28 -0.55 7.97 8.03 3kk1A1 TRP 239 HA 0.21 0.19 1.11 -0.75 4.62 5.38 3kk1A1 TRP 239 HB2 0.09 -0.00 0.04 -0.04 3.23 3.31 3kk1A1 TRP 239 HB3 -0.06 -0.01 -0.14 -0.04 3.23 2.98 3kk1A1 TRP 239 HD1 -0.68 -0.04 -0.53 -0.04 7.22 5.92 3kk1A1 TRP 239 HE1 -0.02 0.41 0.06 -0.04 10.20 10.61 3kk1A1 TRP 239 HE3 0.15 0.06 -0.38 -0.04 7.59 7.38 3kk1A1 TRP 239 HZ2 0.11 0.30 0.19 -0.04 7.44 8.00 3kk1A1 TRP 239 HZ3 0.17 -0.01 -0.19 -0.04 7.13 7.06 3kk1A1 TRP 239 HH2 0.08 0.06 -0.09 -0.04 7.19 7.20 3kk1A1 THR 240 H 0.48 0.54 0.37 -0.55 8.28 9.11 3kk1A1 THR 240 HA -0.13 0.13 0.65 -0.75 4.39 4.29 3kk1A1 THR 240 HB -0.02 -0.04 -0.04 -0.04 4.32 4.18 3kk1A1 THR 240 HG23 0.20 0.01 -0.19 -0.04 1.22 1.21 3kk1A1 VAL 241 H 0.14 0.22 0.17 -0.55 8.24 8.22 3kk1A1 VAL 241 HA 0.31 0.09 0.82 -0.75 4.13 4.60 3kk1A1 VAL 241 HB 0.16 -0.02 0.10 -0.04 2.12 2.32 3kk1A1 VAL 241 HG13 0.29 0.14 -0.08 -0.04 0.97 1.28 3kk1A1 VAL 241 HG23 0.11 -0.00 -0.03 -0.04 0.95 0.99 3kk1A1 GLN 242 H 0.17 0.40 0.22 -0.55 8.47 8.71 3kk1A1 GLN 242 HA 0.14 0.03 0.44 -0.75 4.36 4.22 3kk1A1 GLN 242 HB2 0.10 0.02 0.01 -0.04 2.15 2.23 3kk1A1 GLN 242 HB3 0.09 -0.03 0.02 -0.04 2.02 2.05 3kk1A1 GLN 242 HG2 0.14 -0.01 -0.24 -0.04 2.40 2.25 3kk1A1 GLN 242 HG3 0.13 0.13 -0.40 -0.04 2.39 2.21 3kk1A1 GLN 242 HE21 0.09 -0.13 -0.09 -0.04 6.97 6.80 3kk1A1 GLN 242 HE22 0.14 0.35 -0.10 -0.04 7.69 8.04 3kk1A1 PRO 243 HA 0.13 0.07 0.15 -0.51 4.44 4.29 3kk1A1 PRO 243 HB2 0.06 0.01 -0.09 -0.04 2.28 2.22 3kk1A1 PRO 243 HB3 0.08 0.04 0.08 -0.04 2.02 2.17 3kk1A1 PRO 243 HG2 0.06 -0.01 0.02 -0.04 2.03 2.05 3kk1A1 PRO 243 HG3 0.06 0.00 0.04 -0.04 2.03 2.09 3kk1A1 PRO 243 HD2 0.08 0.03 0.10 -0.04 3.68 3.85 3kk1A1 PRO 243 HD3 0.09 0.12 0.17 -0.04 3.65 4.00 3kk1A1 ILE 244 H 0.11 0.20 0.14 -0.55 8.25 8.15 3kk1A1 ILE 244 HA 0.11 0.15 0.93 -0.75 4.18 4.61 3kk1A1 ILE 244 HB 0.07 0.01 0.10 -0.04 1.89 2.03 3kk1A1 ILE 244 HG12 0.39 -0.03 -0.03 -0.04 1.49 1.78 3kk1A1 ILE 244 HG13 0.29 0.15 -0.18 -0.04 1.21 1.43 3kk1A1 ILE 244 HG23 0.09 -0.02 -0.22 -0.04 0.93 0.74 3kk1A1 ILE 244 HD13 0.24 0.02 -0.05 -0.04 0.88 1.06 3kk1A1 VAL 245 H 0.05 0.21 0.04 -0.55 8.24 7.99 3kk1A1 VAL 245 HA 0.02 0.20 0.95 -0.75 4.13 4.55 3kk1A1 VAL 245 HB 0.02 -0.05 0.06 -0.04 2.12 2.11 3kk1A1 VAL 245 HG13 0.02 0.02 -0.14 -0.04 0.97 0.83 3kk1A1 VAL 245 HG23 0.03 0.02 -0.29 -0.04 0.95 0.67 3kk1A1 LEU 246 H 0.02 0.19 0.07 -0.55 8.37 8.10 3kk1A1 LEU 246 HA 0.05 0.10 0.59 -0.75 4.35 4.35 3kk1A1 LEU 246 HB2 0.05 0.06 0.06 -0.04 1.64 1.77 3kk1A1 LEU 246 HB3 0.06 -0.02 0.09 -0.04 1.64 1.73 3kk1A1 LEU 246 HG 0.02 -0.01 -0.12 -0.04 1.64 1.48 3kk1A1 LEU 246 HD13 -0.02 -0.02 0.00 -0.04 0.93 0.86 3kk1A1 LEU 246 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 3kk1A1 PRO 247 HA 0.05 0.05 0.35 -0.51 4.44 4.37 3kk1A1 PRO 247 HB2 0.24 -0.00 0.01 -0.04 2.28 2.48 3kk1A1 PRO 247 HB3 0.05 -0.08 0.15 -0.04 2.02 2.10 3kk1A1 PRO 247 HG2 0.12 0.06 0.05 -0.04 2.03 2.22 3kk1A1 PRO 247 HG3 0.06 0.06 0.09 -0.04 2.03 2.20 3kk1A1 PRO 247 HD2 0.13 0.07 0.19 -0.04 3.68 4.02 3kk1A1 PRO 247 HD3 0.07 0.24 0.29 -0.04 3.65 4.20 3kk1A1 GLU 248 H -0.03 -0.01 0.16 -0.55 8.60 8.17 3kk1A1 GLU 248 HA 0.13 0.25 0.74 -0.75 4.29 4.65 3kk1A1 GLU 248 HB2 -0.03 -0.07 -0.01 -0.04 2.09 1.94 3kk1A1 GLU 248 HB3 -0.02 -0.02 0.13 -0.04 1.99 2.04 3kk1A1 GLU 248 HG2 0.07 0.23 -0.15 -0.04 2.34 2.45 3kk1A1 GLU 248 HG3 0.03 0.02 -0.23 -0.04 2.34 2.11 3kk1A1 LYS 249 H -0.26 -0.04 0.06 -0.55 8.42 7.62 3kk1A1 LYS 249 HA -0.38 -0.01 0.41 -0.75 4.32 3.59 3kk1A1 LYS 249 HB2 -1.12 0.00 -0.11 -0.04 1.87 0.60 3kk1A1 LYS 249 HB3 -0.51 0.08 0.03 -0.04 1.79 1.35 3kk1A1 LYS 249 HG2 -0.20 0.02 0.08 -0.04 1.46 1.33 3kk1A1 LYS 249 HG3 -0.19 -0.10 0.12 -0.04 1.46 1.25 3kk1A1 LYS 249 HD2 -0.10 -0.03 0.04 -0.04 1.69 1.56 3kk1A1 LYS 249 HD3 -0.16 0.04 0.06 -0.04 1.68 1.58 3kk1A1 LYS 249 HE2 -0.03 0.02 0.04 -0.04 2.99 2.98 3kk1A1 LYS 249 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.95 3kk1A1 ASP 250 H -0.40 0.00 0.19 -0.55 8.40 7.65 3kk1A1 ASP 250 HA -0.57 0.26 0.83 -0.75 4.63 4.40 3kk1A1 ASP 250 HB2 -0.17 -0.07 0.11 -0.04 2.71 2.54 3kk1A1 ASP 250 HB3 -0.11 -0.02 0.04 -0.04 2.70 2.57 3kk1A1 SER 251 H -0.27 0.03 0.09 -0.55 8.46 7.76 3kk1A1 SER 251 HA -0.01 0.17 0.85 -0.75 4.49 4.75 3kk1A1 SER 251 HB2 -0.06 0.02 0.08 -0.04 3.95 3.94 3kk1A1 SER 251 HB3 -0.10 -0.03 0.15 -0.04 3.93 3.91 3kk1A1 TRP 252 H 0.28 0.22 -0.02 -0.55 7.97 7.91 3kk1A1 TRP 252 HA -0.01 0.10 0.74 -0.75 4.62 4.70 3kk1A1 TRP 252 HB2 -0.01 0.02 0.05 -0.04 3.23 3.26 3kk1A1 TRP 252 HB3 -0.01 0.03 -0.12 -0.04 3.23 3.10 3kk1A1 TRP 252 HD1 -0.01 -0.08 -0.18 -0.04 7.22 6.91 3kk1A1 TRP 252 HE1 -0.01 0.02 -0.18 -0.04 10.20 10.00 3kk1A1 TRP 252 HE3 -0.01 -0.08 -0.08 -0.04 7.59 7.39 3kk1A1 TRP 252 HZ2 -0.01 0.05 -0.20 -0.04 7.44 7.24 3kk1A1 TRP 252 HZ3 -0.01 -0.06 0.02 -0.04 7.13 7.04 3kk1A1 TRP 252 HH2 -0.01 -0.02 -0.06 -0.04 7.19 7.06 3kk1A1 THR 253 H 0.18 0.09 0.17 -0.55 8.28 8.17 3kk1A1 THR 253 HA 0.09 0.27 0.98 -0.75 4.39 4.97 3kk1A1 THR 253 HB 0.04 0.42 -0.14 -0.04 4.32 4.60 3kk1A1 THR 253 HG23 0.02 -0.02 -0.14 -0.04 1.22 1.04 3kk1A1 VAL 254 H 0.05 0.74 0.03 -0.55 8.24 8.51 3kk1A1 VAL 254 HA 0.04 0.02 0.35 -0.75 4.13 3.78 3kk1A1 VAL 254 HB 0.02 0.07 0.08 -0.04 2.12 2.25 3kk1A1 VAL 254 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.80 3kk1A1 VAL 254 HG23 0.02 0.10 0.05 -0.04 0.95 1.08 3kk1A1 ASN 255 H 0.03 0.68 0.04 -0.55 8.53 8.74 3kk1A1 ASN 255 HA 0.03 0.02 0.35 -0.75 4.76 4.40 3kk1A1 ASN 255 HB2 0.02 0.03 0.11 -0.04 2.88 2.99 3kk1A1 ASN 255 HB3 0.02 -0.03 0.03 -0.04 2.79 2.78 3kk1A1 ASN 255 HD21 0.01 0.02 -0.09 -0.04 7.03 6.92 3kk1A1 ASN 255 HD22 0.02 -0.01 -0.36 -0.04 7.74 7.35 3kk1A1 ASP 256 H 0.09 0.09 -0.38 -0.55 8.40 7.64 3kk1A1 ASP 256 HA 0.11 0.07 0.48 -0.75 4.63 4.54 3kk1A1 ASP 256 HB2 0.25 -0.05 0.25 -0.04 2.71 3.12 3kk1A1 ASP 256 HB3 0.42 0.03 0.01 -0.04 2.70 3.12 3kk1A1 ILE 257 H 0.13 0.76 0.00 -0.55 8.25 8.59 3kk1A1 ILE 257 HA -0.00 0.00 0.44 -0.75 4.18 3.86 3kk1A1 ILE 257 HB 0.02 0.18 0.18 -0.04 1.89 2.23 3kk1A1 ILE 257 HG12 0.11 0.07 -0.16 -0.04 1.49 1.47 3kk1A1 ILE 257 HG13 -0.00 0.01 -0.20 -0.04 1.21 0.98 3kk1A1 ILE 257 HG23 -0.05 -0.02 -0.22 -0.04 0.93 0.61 3kk1A1 ILE 257 HD13 -0.27 -0.02 -0.09 -0.04 0.88 0.46 3kk1A1 CYS 258 H 0.03 0.89 0.11 -0.55 8.50 8.98 3kk1A1 CYS 258 HA 0.01 -0.01 0.33 -0.75 4.58 4.16 3kk1A1 CYS 258 HB2 0.02 0.06 0.07 -0.04 2.97 3.07 3kk1A1 CYS 258 HB3 0.01 -0.00 -0.02 -0.04 2.97 2.92 3kk1A1 LYS 259 H 0.04 0.35 -0.65 -0.55 8.42 7.62 3kk1A1 LYS 259 HA 0.02 0.07 0.87 -0.75 4.32 4.52 3kk1A1 LYS 259 HB2 0.02 -0.04 0.16 -0.04 1.87 1.97 3kk1A1 LYS 259 HB3 0.02 -0.01 0.07 -0.04 1.79 1.82 3kk1A1 LYS 259 HG2 0.06 0.22 0.21 -0.04 1.46 1.91 3kk1A1 LYS 259 HG3 0.07 0.07 -0.10 -0.04 1.46 1.47 3kk1A1 LYS 259 HD2 0.03 -0.02 0.02 -0.04 1.69 1.69 3kk1A1 LYS 259 HD3 0.02 -0.03 0.03 -0.04 1.68 1.65 3kk1A1 LYS 259 HE2 0.03 0.03 -0.10 -0.04 2.99 2.91 3kk1A1 LYS 259 HE3 0.05 -0.07 0.03 -0.04 2.99 2.96 3kk1A1 LEU 260 H 0.03 0.64 -0.09 -0.55 8.37 8.40 3kk1A1 LEU 260 HA 0.05 0.11 0.76 -0.75 4.35 4.51 3kk1A1 LEU 260 HB2 0.05 0.11 0.18 -0.04 1.64 1.94 3kk1A1 LEU 260 HB3 -0.06 -0.02 0.16 -0.04 1.64 1.69 3kk1A1 LEU 260 HG -0.09 -0.01 -0.02 -0.04 1.64 1.47 3kk1A1 LEU 260 HD13 -0.14 -0.03 -0.12 -0.04 0.93 0.61 3kk1A1 LEU 260 HD23 0.04 0.00 0.09 -0.04 0.89 0.99 3kk1A1 VAL 261 H -0.00 0.53 0.04 -0.55 8.24 8.25 3kk1A1 VAL 261 HA -0.00 0.02 0.43 -0.75 4.13 3.83 3kk1A1 VAL 261 HB 0.01 0.11 0.08 -0.04 2.12 2.28 3kk1A1 VAL 261 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 3kk1A1 VAL 261 HG23 -0.02 0.04 -0.07 -0.04 0.95 0.85 3kk1A1 GLY 262 H 0.03 0.38 -0.20 -0.55 8.43 8.08 3kk1A1 GLY 262 HA2 0.06 0.01 0.29 -0.51 4.01 3.86 3kk1A1 GLY 262 HA3 0.03 0.10 0.30 -0.51 4.01 3.94 3kk1A1 LYS 263 H 0.06 0.33 -0.33 -0.55 8.42 7.93 3kk1A1 LYS 263 HA 0.20 0.04 0.25 -0.75 4.32 4.05 3kk1A1 LYS 263 HB2 0.07 0.06 0.01 -0.04 1.87 1.97 3kk1A1 LYS 263 HB3 0.12 -0.02 -0.02 -0.04 1.79 1.83 3kk1A1 LYS 263 HG2 0.00 -0.04 0.02 -0.04 1.46 1.40 3kk1A1 LYS 263 HG3 0.03 0.09 0.13 -0.04 1.46 1.66 3kk1A1 LYS 263 HD2 0.02 -0.03 0.09 -0.04 1.69 1.73 3kk1A1 LYS 263 HD3 0.05 -0.03 0.05 -0.04 1.68 1.70 3kk1A1 LYS 263 HE2 0.03 0.54 0.07 -0.04 2.99 3.60 3kk1A1 LYS 263 HE3 0.04 -0.10 -0.04 -0.04 2.99 2.85 3kk1A1 LEU 264 H 0.06 0.34 -0.42 -0.55 8.37 7.80 3kk1A1 LEU 264 HA 0.03 0.05 0.44 -0.75 4.35 4.11 3kk1A1 LEU 264 HB2 0.02 0.24 0.25 -0.04 1.64 2.10 3kk1A1 LEU 264 HB3 0.02 -0.07 -0.06 -0.04 1.64 1.49 3kk1A1 LEU 264 HG -0.02 -0.05 -0.03 -0.04 1.64 1.49 3kk1A1 LEU 264 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 3kk1A1 LEU 264 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.79 3kk1A1 ASN 265 H 0.08 0.80 -0.01 -0.55 8.53 8.85 3kk1A1 ASN 265 HA 0.06 -0.02 0.34 -0.75 4.76 4.39 3kk1A1 ASN 265 HB2 0.12 0.16 0.16 -0.04 2.88 3.28 3kk1A1 ASN 265 HB3 0.11 -0.01 -0.03 -0.04 2.79 2.81 3kk1A1 ASN 265 HD21 0.03 -0.07 -0.09 -0.04 7.03 6.86 3kk1A1 ASN 265 HD22 0.05 0.02 -0.04 -0.04 7.74 7.73 3kk1A1 TRP 266 H 0.30 0.56 0.05 -0.55 7.97 8.33 3kk1A1 TRP 266 HA 0.05 -0.02 0.41 -0.75 4.62 4.31 3kk1A1 TRP 266 HB2 0.01 -0.06 0.06 -0.04 3.23 3.20 3kk1A1 TRP 266 HB3 0.02 0.06 0.07 -0.04 3.23 3.34 3kk1A1 TRP 266 HD1 0.02 0.03 -0.11 -0.04 7.22 7.12 3kk1A1 TRP 266 HE1 -0.02 0.08 -0.05 -0.04 10.20 10.16 3kk1A1 TRP 266 HE3 0.00 -0.04 0.04 -0.04 7.59 7.54 3kk1A1 TRP 266 HZ2 -0.37 0.09 0.03 -0.04 7.44 7.14 3kk1A1 TRP 266 HZ3 -0.05 -0.02 0.01 -0.04 7.13 7.03 3kk1A1 TRP 266 HH2 -0.42 0.10 0.03 -0.04 7.19 6.86 3kk1A1 ALA 267 H 0.15 0.30 -0.77 -0.55 8.40 7.54 3kk1A1 ALA 267 HA -0.04 -0.01 0.39 -0.75 4.34 3.93 3kk1A1 ALA 267 HB3 0.02 0.06 0.16 -0.04 1.41 1.61 3kk1A1 SER 268 H 0.02 0.68 -0.13 -0.55 8.46 8.49 3kk1A1 SER 268 HA 0.04 0.11 0.16 -0.75 4.49 4.05 3kk1A1 SER 268 HB2 -0.01 -0.11 0.04 -0.04 3.95 3.83 3kk1A1 SER 268 HB3 0.02 -0.02 0.07 -0.04 3.93 3.96 3kk1A1 GLN 269 H -0.11 0.35 -0.57 -0.55 8.47 7.60 3kk1A1 GLN 269 HA -0.03 0.22 0.51 -0.75 4.36 4.30 3kk1A1 GLN 269 HB2 0.10 -0.07 0.15 -0.04 2.15 2.28 3kk1A1 GLN 269 HB3 -0.11 -0.02 0.11 -0.04 2.02 1.96 3kk1A1 GLN 269 HG2 -0.36 0.24 0.03 -0.04 2.40 2.28 3kk1A1 GLN 269 HG3 0.10 -0.04 -0.30 -0.04 2.39 2.11 3kk1A1 GLN 269 HE21 -1.90 -0.07 0.01 -0.04 6.97 4.97 3kk1A1 GLN 269 HE22 -2.15 0.24 0.06 -0.04 7.69 5.80 3kk1A1 ILE 270 H -0.02 0.27 -0.26 -0.55 8.25 7.69 3kk1A1 ILE 270 HA -0.06 0.05 0.42 -0.75 4.18 3.84 3kk1A1 ILE 270 HB 0.16 0.01 -0.28 -0.04 1.89 1.74 3kk1A1 ILE 270 HG12 -0.39 0.00 -0.00 -0.04 1.49 1.06 3kk1A1 ILE 270 HG13 -0.27 0.00 -0.03 -0.04 1.21 0.86 3kk1A1 ILE 270 HG23 -0.32 -0.00 -0.18 -0.04 0.93 0.39 3kk1A1 ILE 270 HD13 -1.05 -0.01 -0.45 -0.04 0.88 -0.68 3kk1A1 TYR 271 H 0.08 0.29 0.08 -0.55 8.29 8.20 3kk1A1 TYR 271 HA -0.06 0.25 0.88 -0.75 4.56 4.87 3kk1A1 TYR 271 HB2 -0.04 -0.03 0.02 -0.04 3.06 2.97 3kk1A1 TYR 271 HB3 -0.03 -0.02 -0.10 -0.04 2.98 2.78 3kk1A1 TYR 271 HD2 -0.04 0.13 0.01 -0.04 7.15 7.20 3kk1A1 TYR 271 HE2 -0.01 0.16 0.03 -0.04 6.85 6.99 3kk1A1 PRO 272 HA -0.03 0.03 0.39 -0.51 4.44 4.32 3kk1A1 PRO 272 HB2 -0.02 -0.02 -0.07 -0.04 2.28 2.13 3kk1A1 PRO 272 HB3 -0.05 0.05 0.02 -0.04 2.02 2.00 3kk1A1 PRO 272 HG2 -0.01 -0.00 0.05 -0.04 2.03 2.03 3kk1A1 PRO 272 HG3 -0.05 0.04 0.04 -0.04 2.03 2.01 3kk1A1 PRO 272 HD2 -0.01 0.12 0.19 -0.04 3.68 3.93 3kk1A1 PRO 272 HD3 -0.10 0.33 0.04 -0.04 3.65 3.88 3kk1A1 GLY 273 H -0.01 0.16 0.13 -0.55 8.43 8.17 3kk1A1 GLY 273 HA2 -0.01 -0.03 0.24 -0.51 4.01 3.70 3kk1A1 GLY 273 HA3 0.00 0.19 0.57 -0.51 4.01 4.26 3kk1A1 ILE 274 H 0.01 0.30 -0.22 -0.55 8.25 7.79 3kk1A1 ILE 274 HA -0.01 -0.04 0.28 -0.75 4.18 3.66 3kk1A1 ILE 274 HB 0.01 0.01 0.03 -0.04 1.89 1.89 3kk1A1 ILE 274 HG12 0.01 0.01 -0.11 -0.04 1.49 1.36 3kk1A1 ILE 274 HG13 0.04 0.14 -0.08 -0.04 1.21 1.28 3kk1A1 ILE 274 HG23 -0.00 -0.02 -0.26 -0.04 0.93 0.61 3kk1A1 ILE 274 HD13 -0.05 -0.02 -0.03 -0.04 0.88 0.74 3kk1A1 LYS 275 H -0.02 0.20 0.24 -0.55 8.42 8.28 3kk1A1 LYS 275 HA -0.01 0.17 0.74 -0.75 4.32 4.47 3kk1A1 LYS 275 HB2 -0.04 -0.11 0.02 -0.04 1.87 1.70 3kk1A1 LYS 275 HB3 -0.03 -0.07 0.11 -0.04 1.79 1.76 3kk1A1 LYS 275 HG2 -0.02 0.26 -0.52 -0.04 1.46 1.14 3kk1A1 LYS 275 HG3 -0.03 0.04 0.00 -0.04 1.46 1.43 3kk1A1 LYS 275 HD2 -0.05 -0.09 -0.01 -0.04 1.69 1.50 3kk1A1 LYS 275 HD3 -0.04 0.10 -0.03 -0.04 1.68 1.67 3kk1A1 LYS 275 HE2 -0.05 -0.00 0.01 -0.04 2.99 2.91 3kk1A1 LYS 275 HE3 -0.04 0.03 0.01 -0.04 2.99 2.95 3kk1A1 VAL 276 H -0.02 0.18 0.10 -0.55 8.24 7.95 3kk1A1 VAL 276 HA -0.05 0.15 0.72 -0.75 4.13 4.20 3kk1A1 VAL 276 HB -0.03 -0.07 0.12 -0.04 2.12 2.10 3kk1A1 VAL 276 HG13 -0.01 0.03 -0.33 -0.04 0.97 0.62 3kk1A1 VAL 276 HG23 -0.01 0.03 -0.15 -0.04 0.95 0.78 3kk1A1 ARG 277 H -0.04 0.14 0.07 -0.55 8.46 8.08 3kk1A1 ARG 277 HA -0.03 0.18 0.36 -0.75 4.34 4.09 3kk1A1 ARG 277 HB2 -0.04 0.13 0.12 -0.04 1.90 2.07 3kk1A1 ARG 277 HB3 -0.04 -0.13 0.12 -0.04 1.80 1.71 3kk1A1 ARG 277 HG2 -0.04 0.15 0.01 -0.04 1.67 1.75 3kk1A1 ARG 277 HG3 -0.04 -0.09 -0.18 -0.04 1.67 1.32 3kk1A1 ARG 277 HD2 -0.03 -0.11 -0.01 -0.04 3.22 3.02 3kk1A1 ARG 277 HD3 -0.04 0.07 0.04 -0.04 3.22 3.25 3kk1A1 GLN 278 H -0.05 0.13 -0.09 -0.55 8.47 7.92 3kk1A1 GLN 278 HA -0.05 0.09 0.21 -0.75 4.36 3.86 3kk1A1 GLN 278 HB2 -0.07 0.00 0.02 -0.04 2.15 2.07 3kk1A1 GLN 278 HB3 -0.06 -0.09 -0.16 -0.04 2.02 1.67 3kk1A1 GLN 278 HG2 -0.05 0.01 -0.02 -0.04 2.40 2.31 3kk1A1 GLN 278 HG3 -0.05 0.12 -0.20 -0.04 2.39 2.22 3kk1A1 GLN 278 HE21 -0.04 0.05 -0.08 -0.04 6.97 6.86 3kk1A1 GLN 278 HE22 -0.04 -0.02 -0.11 -0.04 7.69 7.48 3kk1A1 LEU 279 H -0.08 0.07 -0.32 -0.55 8.37 7.50 3kk1A1 LEU 279 HA -0.11 -0.00 0.38 -0.75 4.35 3.86 3kk1A1 LEU 279 HB2 -0.08 0.10 0.04 -0.04 1.64 1.65 3kk1A1 LEU 279 HB3 -0.12 0.04 -0.05 -0.04 1.64 1.48 3kk1A1 LEU 279 HG -0.12 -0.14 -0.02 -0.04 1.64 1.32 3kk1A1 LEU 279 HD13 -0.11 0.04 -0.04 -0.04 0.93 0.77 3kk1A1 LEU 279 HD23 -0.25 -0.00 -0.07 -0.04 0.89 0.52 3kk1A1 SER 280 H -0.05 0.64 -0.12 -0.55 8.46 8.39 3kk1A1 SER 280 HA -0.03 -0.00 0.29 -0.75 4.49 3.99 3kk1A1 SER 280 HB2 -0.03 0.11 0.13 -0.04 3.95 4.13 3kk1A1 SER 280 HB3 -0.02 -0.03 0.01 -0.04 3.93 3.85 3kk1A1 LYS 281 H -0.04 0.39 -0.44 -0.55 8.42 7.78 3kk1A1 LYS 281 HA -0.02 0.05 0.39 -0.75 4.32 3.98 3kk1A1 LYS 281 HB2 -0.03 0.09 0.05 -0.04 1.87 1.94 3kk1A1 LYS 281 HB3 -0.03 0.02 0.05 -0.04 1.79 1.79 3kk1A1 LYS 281 HG2 -0.02 -0.05 -0.03 -0.04 1.46 1.32 3kk1A1 LYS 281 HG3 -0.02 0.01 0.03 -0.04 1.46 1.44 3kk1A1 LYS 281 HD2 -0.03 -0.06 -0.04 -0.04 1.69 1.52 3kk1A1 LYS 281 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 3kk1A1 LYS 281 HE2 -0.03 0.07 -0.11 -0.04 2.99 2.88 3kk1A1 LYS 281 HE3 -0.03 -0.04 -0.07 -0.04 2.99 2.81 3kk1A1 LEU 282 H -0.04 0.44 -0.09 -0.55 8.37 8.13 3kk1A1 LEU 282 HA -0.02 -0.06 0.40 -0.75 4.35 3.91 3kk1A1 LEU 282 HB2 -0.05 0.38 0.15 -0.04 1.64 2.07 3kk1A1 LEU 282 HB3 -0.03 -0.04 -0.05 -0.04 1.64 1.48 3kk1A1 LEU 282 HG -0.04 -0.01 0.05 -0.04 1.64 1.61 3kk1A1 LEU 282 HD13 -0.06 -0.01 0.08 -0.04 0.93 0.90 3kk1A1 LEU 282 HD23 -0.11 -0.04 -0.02 -0.04 0.89 0.67 3kk1A1 LEU 283 H -0.02 0.38 -0.98 -0.55 8.37 7.21 3kk1A1 LEU 283 HA -0.00 0.04 0.25 -0.75 4.35 3.88 3kk1A1 LEU 283 HB2 -0.02 -0.02 -0.01 -0.04 1.64 1.54 3kk1A1 LEU 283 HB3 -0.01 0.13 0.15 -0.04 1.64 1.87 3kk1A1 LEU 283 HG 0.00 -0.04 0.01 -0.04 1.64 1.58 3kk1A1 LEU 283 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.83 3kk1A1 LEU 283 HD23 0.00 0.01 0.07 -0.04 0.89 0.93 3kk1A1 ARG 284 H -0.01 0.24 -0.27 -0.55 8.46 7.87 3kk1A1 ARG 284 HA -0.00 0.16 0.33 -0.75 4.34 4.08 3kk1A1 ARG 284 HB2 -0.00 -0.07 0.20 -0.04 1.90 1.98 3kk1A1 ARG 284 HB3 -0.00 -0.03 0.10 -0.04 1.80 1.82 3kk1A1 ARG 284 HG2 -0.01 0.51 0.12 -0.04 1.67 2.24 3kk1A1 ARG 284 HG3 -0.01 -0.09 0.06 -0.04 1.67 1.59 3kk1A1 ARG 284 HD2 -0.01 -0.06 -0.00 -0.04 3.22 3.11 3kk1A1 ARG 284 HD3 -0.01 0.06 -0.05 -0.04 3.22 3.17 3kk1A1 GLY 285 H -0.00 0.11 0.12 -0.55 8.43 8.12 3kk1A1 GLY 285 HA2 0.00 0.18 0.49 -0.51 4.01 4.17 3kk1A1 GLY 285 HA3 0.00 -0.02 0.35 -0.51 4.01 3.83 3kk1A1 THR 286 H 0.00 0.10 -0.66 -0.55 8.28 7.17 3kk1A1 THR 286 HA 0.01 -0.04 0.28 -0.75 4.39 3.87 3kk1A1 THR 286 HB 0.01 -0.01 0.06 -0.04 4.32 4.35 3kk1A1 THR 286 HG23 0.01 -0.01 0.02 -0.04 1.22 1.19 3kk1A1 LYS 287 H 0.01 0.12 0.33 -0.55 8.42 8.33 3kk1A1 LYS 287 HA 0.01 0.12 0.17 -0.75 4.32 3.86 3kk1A1 LYS 287 HB2 0.00 -0.08 0.12 -0.04 1.87 1.88 3kk1A1 LYS 287 HB3 0.00 -0.02 0.16 -0.04 1.79 1.89 3kk1A1 LYS 287 HG2 0.00 0.07 0.11 -0.04 1.46 1.60 3kk1A1 LYS 287 HG3 0.00 0.04 0.20 -0.04 1.46 1.66 3kk1A1 LYS 287 HD2 0.00 -0.01 0.07 -0.04 1.69 1.71 3kk1A1 LYS 287 HD3 0.00 -0.01 0.07 -0.04 1.68 1.70 3kk1A1 LYS 287 HE2 0.00 -0.03 0.04 -0.04 2.99 2.97 3kk1A1 LYS 287 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 3kk1A1 ALA 288 H 0.01 0.08 -0.57 -0.55 8.40 7.37 3kk1A1 ALA 288 HA 0.01 0.26 1.05 -0.75 4.34 4.90 3kk1A1 ALA 288 HB3 0.01 -0.02 0.02 -0.04 1.41 1.37 3kk1A1 LEU 289 H 0.01 0.22 0.17 -0.55 8.37 8.22 3kk1A1 LEU 289 HA 0.01 0.15 0.40 -0.75 4.35 4.15 3kk1A1 LEU 289 HB2 0.01 0.09 0.12 -0.04 1.64 1.81 3kk1A1 LEU 289 HB3 0.00 -0.00 0.08 -0.04 1.64 1.68 3kk1A1 LEU 289 HG 0.01 -0.09 0.01 -0.04 1.64 1.53 3kk1A1 LEU 289 HD13 0.01 0.01 0.01 -0.04 0.93 0.93 3kk1A1 LEU 289 HD23 0.00 0.03 0.00 -0.04 0.89 0.88 3kk1A1 THR 290 H 0.01 0.00 -0.31 -0.55 8.28 7.43 3kk1A1 THR 290 HA 0.01 0.12 0.50 -0.75 4.39 4.26 3kk1A1 THR 290 HB 0.00 0.03 -0.01 -0.04 4.32 4.30 3kk1A1 THR 290 HG23 -0.00 0.01 -0.02 -0.04 1.22 1.16 3kk1A1 GLU 291 H 0.01 0.04 -0.20 -0.55 8.60 7.91 3kk1A1 GLU 291 HA 0.01 -0.05 0.29 -0.75 4.29 3.79 3kk1A1 GLU 291 HB2 0.02 0.07 0.13 -0.04 2.09 2.27 3kk1A1 GLU 291 HB3 0.02 0.15 0.06 -0.04 1.99 2.18 3kk1A1 GLU 291 HG2 0.01 0.02 0.07 -0.04 2.34 2.39 3kk1A1 GLU 291 HG3 0.01 -0.12 0.09 -0.04 2.34 2.27 3kk1A1 VAL 292 H 0.02 0.01 0.18 -0.55 8.24 7.90 3kk1A1 VAL 292 HA 0.06 0.14 0.88 -0.75 4.13 4.46 3kk1A1 VAL 292 HB 0.05 0.03 0.06 -0.04 2.12 2.23 3kk1A1 VAL 292 HG13 0.02 -0.02 -0.01 -0.04 0.97 0.91 3kk1A1 VAL 292 HG23 0.03 -0.02 -0.14 -0.04 0.95 0.77 3kk1A1 ILE 293 H 0.09 0.44 0.22 -0.55 8.25 8.46 3kk1A1 ILE 293 HA 0.04 0.01 0.30 -0.75 4.18 3.77 3kk1A1 ILE 293 HB 0.03 0.32 0.18 -0.04 1.89 2.38 3kk1A1 ILE 293 HG12 0.02 -0.05 0.15 -0.04 1.49 1.58 3kk1A1 ILE 293 HG13 0.01 -0.03 0.07 -0.04 1.21 1.22 3kk1A1 ILE 293 HG23 0.04 -0.01 -0.27 -0.04 0.93 0.65 3kk1A1 ILE 293 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 3kk1A1 PRO 294 HA 0.10 0.05 0.60 -0.51 4.44 4.69 3kk1A1 PRO 294 HB2 0.03 0.03 -0.11 -0.04 2.28 2.20 3kk1A1 PRO 294 HB3 0.05 0.05 0.08 -0.04 2.02 2.16 3kk1A1 PRO 294 HG2 0.02 -0.00 0.09 -0.04 2.03 2.10 3kk1A1 PRO 294 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 3kk1A1 PRO 294 HD2 0.03 0.12 0.22 -0.04 3.68 4.01 3kk1A1 PRO 294 HD3 0.04 0.12 0.13 -0.04 3.65 3.89 3kk1A1 LEU 295 H 0.09 0.18 0.17 -0.55 8.37 8.28 3kk1A1 LEU 295 HA -0.06 0.05 0.57 -0.75 4.35 4.15 3kk1A1 LEU 295 HB2 -0.02 0.06 0.19 -0.04 1.64 1.83 3kk1A1 LEU 295 HB3 -0.13 -0.15 0.01 -0.04 1.64 1.33 3kk1A1 LEU 295 HG -0.36 -0.04 -0.06 -0.04 1.64 1.14 3kk1A1 LEU 295 HD13 -0.08 0.02 -0.02 -0.04 0.93 0.81 3kk1A1 LEU 295 HD23 -0.93 0.03 -0.05 -0.04 0.89 -0.11 3kk1A1 THR 296 H -0.04 0.20 0.23 -0.55 8.28 8.13 3kk1A1 THR 296 HA -0.01 0.15 0.32 -0.75 4.39 4.10 3kk1A1 THR 296 HB -0.02 0.01 0.13 -0.04 4.32 4.41 3kk1A1 THR 296 HG23 -0.02 0.07 0.12 -0.04 1.22 1.35 3kk1A1 GLU 297 H -0.01 0.21 0.17 -0.55 8.60 8.42 3kk1A1 GLU 297 HA -0.01 0.14 0.37 -0.75 4.29 4.04 3kk1A1 GLU 297 HB2 -0.01 -0.05 0.09 -0.04 2.09 2.08 3kk1A1 GLU 297 HB3 -0.01 0.07 0.01 -0.04 1.99 2.02 3kk1A1 GLU 297 HG2 0.00 0.06 0.07 -0.04 2.34 2.43 3kk1A1 GLU 297 HG3 -0.00 -0.03 0.10 -0.04 2.34 2.37 3kk1A1 GLU 298 H -0.03 -0.07 -0.63 -0.55 8.60 7.32 3kk1A1 GLU 298 HA -0.03 0.18 0.45 -0.75 4.29 4.13 3kk1A1 GLU 298 HB2 -0.04 -0.02 -0.05 -0.04 2.09 1.94 3kk1A1 GLU 298 HB3 -0.03 0.07 0.02 -0.04 1.99 2.00 3kk1A1 GLU 298 HG2 -0.02 -0.14 0.01 -0.04 2.34 2.15 3kk1A1 GLU 298 HG3 -0.03 0.08 -0.00 -0.04 2.34 2.35 3kk1A1 ALA 299 H -0.05 0.02 -0.09 -0.55 8.40 7.72 3kk1A1 ALA 299 HA -0.08 -0.02 0.41 -0.75 4.34 3.89 3kk1A1 ALA 299 HB3 -0.10 0.01 -0.02 -0.04 1.41 1.25 3kk1A1 GLU 300 H -0.08 0.53 -0.28 -0.55 8.60 8.23 3kk1A1 GLU 300 HA -0.17 0.01 0.26 -0.75 4.29 3.64 3kk1A1 GLU 300 HB2 -0.03 0.28 -0.09 -0.04 2.09 2.20 3kk1A1 GLU 300 HB3 -0.02 0.03 -0.16 -0.04 1.99 1.81 3kk1A1 GLU 300 HG2 0.03 0.03 0.01 -0.04 2.34 2.37 3kk1A1 GLU 300 HG3 -0.03 -0.06 0.06 -0.04 2.34 2.26 3kk1A1 LEU 301 H -0.05 0.10 -1.06 -0.55 8.37 6.81 3kk1A1 LEU 301 HA -0.03 0.05 0.43 -0.75 4.35 4.04 3kk1A1 LEU 301 HB2 -0.03 0.47 0.23 -0.04 1.64 2.26 3kk1A1 LEU 301 HB3 -0.04 0.03 0.09 -0.04 1.64 1.68 3kk1A1 LEU 301 HG -0.02 -0.06 0.03 -0.04 1.64 1.54 3kk1A1 LEU 301 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.81 3kk1A1 LEU 301 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 3kk1A1 GLU 302 H -0.07 0.40 0.07 -0.55 8.60 8.46 3kk1A1 GLU 302 HA -0.05 0.03 0.34 -0.75 4.29 3.86 3kk1A1 GLU 302 HB2 -0.06 0.02 0.15 -0.04 2.09 2.17 3kk1A1 GLU 302 HB3 -0.08 -0.02 0.20 -0.04 1.99 2.05 3kk1A1 GLU 302 HG2 -0.06 0.10 -0.20 -0.04 2.34 2.13 3kk1A1 GLU 302 HG3 -0.05 0.03 -0.00 -0.04 2.34 2.27 3kk1A1 LEU 303 H -0.12 0.65 -0.12 -0.55 8.37 8.23 3kk1A1 LEU 303 HA -0.11 -0.00 0.35 -0.75 4.35 3.83 3kk1A1 LEU 303 HB2 -0.28 -0.10 0.00 -0.04 1.64 1.22 3kk1A1 LEU 303 HB3 -0.20 0.13 0.01 -0.04 1.64 1.54 3kk1A1 LEU 303 HG -0.11 0.07 -0.21 -0.04 1.64 1.35 3kk1A1 LEU 303 HD13 -0.12 -0.01 0.04 -0.04 0.93 0.80 3kk1A1 LEU 303 HD23 -0.71 -0.01 -0.07 -0.04 0.89 0.06 3kk1A1 ALA 304 H -0.06 0.41 -0.50 -0.55 8.40 7.71 3kk1A1 ALA 304 HA -0.01 0.04 0.39 -0.75 4.34 4.00 3kk1A1 ALA 304 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 3kk1A1 GLU 305 H -0.04 0.48 -0.30 -0.55 8.60 8.19 3kk1A1 GLU 305 HA -0.02 0.08 0.46 -0.75 4.29 4.05 3kk1A1 GLU 305 HB2 -0.03 -0.03 0.13 -0.04 2.09 2.12 3kk1A1 GLU 305 HB3 -0.03 -0.02 0.06 -0.04 1.99 1.96 3kk1A1 GLU 305 HG2 -0.04 0.16 0.30 -0.04 2.34 2.72 3kk1A1 GLU 305 HG3 -0.04 -0.15 0.07 -0.04 2.34 2.18 3kk1A1 ASN 306 H -0.04 0.34 0.08 -0.55 8.53 8.37 3kk1A1 ASN 306 HA -0.04 0.08 0.45 -0.75 4.76 4.50 3kk1A1 ASN 306 HB2 -0.05 0.07 0.14 -0.04 2.88 2.99 3kk1A1 ASN 306 HB3 -0.06 0.03 0.03 -0.04 2.79 2.75 3kk1A1 ASN 306 HD21 -0.05 0.36 0.20 -0.04 7.03 7.50 3kk1A1 ASN 306 HD22 -0.06 -0.04 0.05 -0.04 7.74 7.65 3kk1A1 ARG 307 H -0.04 0.47 -0.18 -0.55 8.46 8.16 3kk1A1 ARG 307 HA -0.04 -0.01 0.22 -0.75 4.34 3.76 3kk1A1 ARG 307 HB2 -0.01 0.15 0.15 -0.04 1.90 2.14 3kk1A1 ARG 307 HB3 -0.01 0.05 0.05 -0.04 1.80 1.85 3kk1A1 ARG 307 HG2 0.00 0.00 -0.01 -0.04 1.67 1.62 3kk1A1 ARG 307 HG3 0.01 -0.02 0.07 -0.04 1.67 1.70 3kk1A1 ARG 307 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 3kk1A1 ARG 307 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.18 3kk1A1 GLU 308 H -0.03 0.24 -1.03 -0.55 8.60 7.23 3kk1A1 GLU 308 HA -0.01 0.07 0.75 -0.75 4.29 4.35 3kk1A1 GLU 308 HB2 -0.01 0.22 0.19 -0.04 2.09 2.44 3kk1A1 GLU 308 HB3 -0.01 -0.09 0.03 -0.04 1.99 1.89 3kk1A1 GLU 308 HG2 -0.01 0.28 0.07 -0.04 2.34 2.64 3kk1A1 GLU 308 HG3 -0.01 -0.10 0.04 -0.04 2.34 2.23 3kk1A1 ILE 309 H -0.03 0.44 0.13 -0.55 8.25 8.25 3kk1A1 ILE 309 HA 0.01 0.02 0.39 -0.75 4.18 3.85 3kk1A1 ILE 309 HB 0.00 -0.04 0.10 -0.04 1.89 1.91 3kk1A1 ILE 309 HG12 0.06 0.23 -0.04 -0.04 1.49 1.69 3kk1A1 ILE 309 HG13 0.14 0.00 -0.17 -0.04 1.21 1.14 3kk1A1 ILE 309 HG23 -0.05 0.03 0.07 -0.04 0.93 0.94 3kk1A1 ILE 309 HD13 0.05 -0.03 0.08 -0.04 0.88 0.93 3kk1A1 LEU 310 H -0.11 0.34 -0.23 -0.55 8.37 7.82 3kk1A1 LEU 310 HA -0.55 0.11 0.40 -0.75 4.35 3.56 3kk1A1 LEU 310 HB2 -0.15 0.04 -0.04 -0.04 1.64 1.45 3kk1A1 LEU 310 HB3 -0.27 0.01 0.02 -0.04 1.64 1.36 3kk1A1 LEU 310 HG -0.29 -0.01 -0.07 -0.04 1.64 1.23 3kk1A1 LEU 310 HD13 -0.15 -0.02 -0.10 -0.04 0.93 0.62 3kk1A1 LEU 310 HD23 -1.21 0.01 -0.02 -0.04 0.89 -0.37 3kk1A1 LYS 311 H -0.02 0.22 -0.54 -0.55 8.42 7.53 3kk1A1 LYS 311 HA 0.01 0.01 0.43 -0.75 4.32 4.01 3kk1A1 LYS 311 HB2 0.01 0.19 0.14 -0.04 1.87 2.16 3kk1A1 LYS 311 HB3 0.01 -0.11 0.03 -0.04 1.79 1.68 3kk1A1 LYS 311 HG2 0.00 -0.06 0.04 -0.04 1.46 1.40 3kk1A1 LYS 311 HG3 -0.01 0.17 0.12 -0.04 1.46 1.69 3kk1A1 LYS 311 HD2 0.00 0.01 0.10 -0.04 1.69 1.75 3kk1A1 LYS 311 HD3 0.00 -0.08 0.04 -0.04 1.68 1.60 3kk1A1 LYS 311 HE2 0.01 -0.08 0.02 -0.04 2.99 2.89 3kk1A1 LYS 311 HE3 0.00 0.07 0.04 -0.04 2.99 3.07 3kk1A1 GLU 312 H 0.05 0.21 -0.19 -0.55 8.60 8.12 3kk1A1 GLU 312 HA 0.04 -0.00 0.51 -0.75 4.29 4.08 3kk1A1 GLU 312 HB2 0.05 0.07 0.15 -0.04 2.09 2.32 3kk1A1 GLU 312 HB3 0.04 0.08 -0.04 -0.04 1.99 2.04 3kk1A1 GLU 312 HG2 0.01 -0.04 0.05 -0.04 2.34 2.33 3kk1A1 GLU 312 HG3 0.02 -0.02 0.08 -0.04 2.34 2.38 3kk1A1 PRO 313 HA 0.05 0.12 0.62 -0.51 4.44 4.72 3kk1A1 PRO 313 HB2 -0.00 -0.02 -0.02 -0.04 2.28 2.20 3kk1A1 PRO 313 HB3 0.02 0.02 0.10 -0.04 2.02 2.11 3kk1A1 PRO 313 HG2 0.00 -0.00 0.13 -0.04 2.03 2.12 3kk1A1 PRO 313 HG3 0.00 -0.02 0.10 -0.04 2.03 2.07 3kk1A1 PRO 313 HD2 0.02 0.03 0.26 -0.04 3.68 3.94 3kk1A1 PRO 313 HD3 0.02 0.17 0.24 -0.04 3.65 4.04 3kk1A1 VAL 314 H -0.07 0.22 0.19 -0.55 8.24 8.03 3kk1A1 VAL 314 HA -0.11 0.05 0.78 -0.75 4.13 4.08 3kk1A1 VAL 314 HB -0.19 0.07 -0.21 -0.04 2.12 1.74 3kk1A1 VAL 314 HG13 -0.74 -0.00 -0.04 -0.04 0.97 0.15 3kk1A1 VAL 314 HG23 -0.36 0.03 -0.01 -0.04 0.95 0.57 3kk1A1 HIS 315 H -0.35 0.17 0.23 -0.55 8.41 7.92 3kk1A1 HIS 315 HA -0.51 0.17 1.03 -0.75 4.63 4.57 3kk1A1 HIS 315 HB2 -0.41 0.17 0.18 -0.04 3.26 3.16 3kk1A1 HIS 315 HB3 -0.27 -0.10 -0.07 -0.04 3.20 2.72 3kk1A1 HIS 315 HD2 -0.26 0.20 -0.14 -0.04 6.97 6.73 3kk1A1 HIS 315 HE1 -0.11 -0.04 -0.01 -0.04 7.75 7.55 3kk1A1 GLY 316 H -1.53 0.58 0.39 -0.55 8.43 7.32 3kk1A1 GLY 316 HA2 -0.57 0.26 0.89 -0.51 4.01 4.08 3kk1A1 GLY 316 HA3 -1.31 0.09 0.42 -0.51 4.01 2.71 3kk1A1 VAL 317 H -0.02 0.57 0.41 -0.55 8.24 8.65 3kk1A1 VAL 317 HA -0.16 0.12 1.01 -0.75 4.13 4.34 3kk1A1 VAL 317 HB 0.06 -0.11 0.21 -0.04 2.12 2.25 3kk1A1 VAL 317 HG13 -0.01 -0.01 -0.07 -0.04 0.97 0.85 3kk1A1 VAL 317 HG23 0.07 0.09 -0.14 -0.04 0.95 0.93 3kk1A1 TYR 318 H 0.15 0.06 0.08 -0.55 8.29 8.04 3kk1A1 TYR 318 HA 0.29 0.29 0.74 -0.75 4.56 5.14 3kk1A1 TYR 318 HB2 0.14 -0.12 -0.09 -0.04 3.06 2.96 3kk1A1 TYR 318 HB3 0.14 0.16 -0.08 -0.04 2.98 3.16 3kk1A1 TYR 318 HD2 0.10 0.14 -0.14 -0.04 7.15 7.21 3kk1A1 TYR 318 HE2 0.08 -0.02 -0.34 -0.04 6.85 6.52 3kk1A1 TYR 319 H 0.42 0.72 0.24 -0.55 8.29 9.11 3kk1A1 TYR 319 HA 0.10 0.06 0.58 -0.75 4.56 4.55 3kk1A1 TYR 319 HB2 0.40 0.27 -0.01 -0.04 3.06 3.68 3kk1A1 TYR 319 HB3 0.27 0.10 -0.13 -0.04 2.98 3.19 3kk1A1 TYR 319 HD2 -0.04 -0.01 -0.14 -0.04 7.15 6.93 3kk1A1 TYR 319 HE2 -0.08 -0.02 -0.13 -0.04 6.85 6.58 3kk1A1 ASP 320 H -0.20 0.21 0.15 -0.55 8.40 8.01 3kk1A1 ASP 320 HA -0.20 0.17 0.86 -0.75 4.63 4.71 3kk1A1 ASP 320 HB2 -0.06 0.05 0.07 -0.04 2.71 2.73 3kk1A1 ASP 320 HB3 -0.14 -0.00 0.21 -0.04 2.70 2.73 3kk1A1 PRO 321 HA -0.51 0.16 0.31 -0.51 4.44 3.89 3kk1A1 PRO 321 HB2 -0.04 -0.03 -0.02 -0.04 2.28 2.15 3kk1A1 PRO 321 HB3 0.06 0.08 0.09 -0.04 2.02 2.21 3kk1A1 PRO 321 HG2 0.00 0.00 0.07 -0.04 2.03 2.06 3kk1A1 PRO 321 HG3 0.03 0.13 0.01 -0.04 2.03 2.16 3kk1A1 PRO 321 HD2 -0.13 0.01 0.21 -0.04 3.68 3.74 3kk1A1 PRO 321 HD3 -0.22 0.43 0.27 -0.04 3.65 4.10 3kk1A1 SER 322 H -0.17 -0.07 -0.57 -0.55 8.46 7.11 3kk1A1 SER 322 HA -0.05 0.20 0.73 -0.75 4.49 4.62 3kk1A1 SER 322 HB2 -0.06 -0.05 0.01 -0.04 3.95 3.81 3kk1A1 SER 322 HB3 -0.04 -0.02 0.03 -0.04 3.93 3.85 3kk1A1 LYS 323 H -0.14 0.18 -0.08 -0.55 8.42 7.82 3kk1A1 LYS 323 HA -0.05 0.08 0.83 -0.75 4.32 4.42 3kk1A1 LYS 323 HB2 -0.10 0.06 0.12 -0.04 1.87 1.90 3kk1A1 LYS 323 HB3 -0.06 0.09 0.15 -0.04 1.79 1.93 3kk1A1 LYS 323 HG2 -0.04 -0.03 0.01 -0.04 1.46 1.36 3kk1A1 LYS 323 HG3 -0.03 0.01 0.05 -0.04 1.46 1.45 3kk1A1 LYS 323 HD2 -0.05 0.11 -0.48 -0.04 1.69 1.23 3kk1A1 LYS 323 HD3 -0.07 -0.09 -0.11 -0.04 1.68 1.37 3kk1A1 LYS 323 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 3kk1A1 LYS 323 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.83 3kk1A1 ASP 324 H -0.06 0.05 0.15 -0.55 8.40 7.99 3kk1A1 ASP 324 HA -0.06 0.19 0.71 -0.75 4.63 4.72 3kk1A1 ASP 324 HB2 -0.06 -0.06 0.12 -0.04 2.71 2.67 3kk1A1 ASP 324 HB3 -0.10 0.07 -0.05 -0.04 2.70 2.58 3kk1A1 LEU 325 H -0.13 0.14 0.17 -0.55 8.37 8.01 3kk1A1 LEU 325 HA -0.32 0.25 0.86 -0.75 4.35 4.38 3kk1A1 LEU 325 HB2 -0.22 -0.01 0.06 -0.04 1.64 1.43 3kk1A1 LEU 325 HB3 -0.43 -0.03 -0.09 -0.04 1.64 1.05 3kk1A1 LEU 325 HG -0.16 0.05 -0.17 -0.04 1.64 1.32 3kk1A1 LEU 325 HD13 -0.20 0.00 -0.23 -0.04 0.93 0.47 3kk1A1 LEU 325 HD23 -1.21 0.02 -0.11 -0.04 0.89 -0.46 3kk1A1 ILE 326 H -0.49 0.58 0.32 -0.55 8.25 8.11 3kk1A1 ILE 326 HA -0.42 0.30 1.10 -0.75 4.18 4.41 3kk1A1 ILE 326 HB -1.23 -0.03 0.01 -0.04 1.89 0.60 3kk1A1 ILE 326 HG12 -0.23 0.01 -0.22 -0.04 1.49 1.01 3kk1A1 ILE 326 HG13 -0.28 -0.01 -0.61 -0.04 1.21 0.27 3kk1A1 ILE 326 HG23 -0.38 -0.01 -0.29 -0.04 0.93 0.20 3kk1A1 ILE 326 HD13 -0.06 -0.02 -0.18 -0.04 0.88 0.58 3kk1A1 ALA 327 H -0.59 0.73 0.26 -0.55 8.40 8.25 3kk1A1 ALA 327 HA -0.25 0.29 1.04 -0.75 4.34 4.67 3kk1A1 ALA 327 HB3 -0.64 -0.02 -0.03 -0.04 1.41 0.67 3kk1A1 GLU 328 H -0.02 0.80 0.42 -0.55 8.60 9.25 3kk1A1 GLU 328 HA 0.04 0.24 1.07 -0.75 4.29 4.89 3kk1A1 GLU 328 HB2 0.14 0.00 0.00 -0.04 2.09 2.20 3kk1A1 GLU 328 HB3 0.10 -0.06 0.13 -0.04 1.99 2.12 3kk1A1 GLU 328 HG2 0.05 0.03 -0.11 -0.04 2.34 2.26 3kk1A1 GLU 328 HG3 0.05 0.04 0.09 -0.04 2.34 2.48 3kk1A1 ILE 329 H 0.11 0.54 0.35 -0.55 8.25 8.70 3kk1A1 ILE 329 HA 0.22 0.26 1.18 -0.75 4.18 5.08 3kk1A1 ILE 329 HB 0.13 -0.06 0.11 -0.04 1.89 2.03 3kk1A1 ILE 329 HG12 0.13 0.04 -0.26 -0.04 1.49 1.36 3kk1A1 ILE 329 HG13 0.15 0.00 -0.28 -0.04 1.21 1.04 3kk1A1 ILE 329 HG23 0.30 -0.00 -0.11 -0.04 0.93 1.08 3kk1A1 ILE 329 HD13 -0.08 -0.02 -0.19 -0.04 0.88 0.55 3kk1A1 GLN 330 H 0.21 0.76 0.41 -0.55 8.47 9.30 3kk1A1 GLN 330 HA 0.13 0.21 0.88 -0.75 4.36 4.82 3kk1A1 GLN 330 HB2 0.02 0.09 0.04 -0.04 2.15 2.25 3kk1A1 GLN 330 HB3 0.04 0.05 0.01 -0.04 2.02 2.08 3kk1A1 GLN 330 HG2 0.08 -0.03 0.06 -0.04 2.40 2.47 3kk1A1 GLN 330 HG3 0.02 0.00 -0.08 -0.04 2.39 2.29 3kk1A1 GLN 330 HE21 0.01 -0.02 -0.20 -0.04 6.97 6.72 3kk1A1 GLN 330 HE22 0.02 0.05 -0.18 -0.04 7.69 7.55 3kk1A1 LYS 331 H -0.05 0.28 0.19 -0.55 8.42 8.29 3kk1A1 LYS 331 HA -0.74 0.05 0.66 -0.75 4.32 3.54 3kk1A1 LYS 331 HB2 -0.49 -0.05 0.05 -0.04 1.87 1.34 3kk1A1 LYS 331 HB3 -0.24 0.14 0.17 -0.04 1.79 1.82 3kk1A1 LYS 331 HG2 -0.55 0.28 -0.02 -0.04 1.46 1.13 3kk1A1 LYS 331 HG3 -1.51 -0.12 0.03 -0.04 1.46 -0.18 3kk1A1 LYS 331 HD2 -0.19 -0.01 -0.09 -0.04 1.69 1.36 3kk1A1 LYS 331 HD3 -0.15 0.02 -0.05 -0.04 1.68 1.46 3kk1A1 LYS 331 HE2 -0.24 0.03 0.03 -0.04 2.99 2.78 3kk1A1 LYS 331 HE3 -0.11 -0.13 0.00 -0.04 2.99 2.71 3kk1A1 GLN 332 H -0.60 0.51 0.28 -0.55 8.47 8.12 3kk1A1 GLN 332 HA -0.16 0.20 0.80 -0.75 4.36 4.44 3kk1A1 GLN 332 HB2 -0.16 0.09 -0.08 -0.04 2.15 1.95 3kk1A1 GLN 332 HB3 -0.13 -0.38 0.25 -0.04 2.02 1.73 3kk1A1 GLN 332 HG2 -0.06 -0.04 -0.00 -0.04 2.40 2.25 3kk1A1 GLN 332 HG3 -0.08 0.07 0.06 -0.04 2.39 2.40 3kk1A1 GLN 332 HE21 -0.01 -0.05 -0.10 -0.04 6.97 6.77 3kk1A1 GLN 332 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.58 3kk1A1 GLY 333 H -0.13 0.16 0.17 -0.55 8.43 8.09 3kk1A1 GLY 333 HA2 -0.15 0.24 1.05 -0.51 4.01 4.64 3kk1A1 GLY 333 HA3 -0.09 0.04 0.31 -0.51 4.01 3.75 3kk1A1 GLN 334 H -0.09 0.18 0.13 -0.55 8.47 8.14 3kk1A1 GLN 334 HA -0.06 0.03 0.28 -0.75 4.36 3.86 3kk1A1 GLN 334 HB2 -0.06 0.18 -0.10 -0.04 2.15 2.13 3kk1A1 GLN 334 HB3 -0.04 0.03 0.16 -0.04 2.02 2.13 3kk1A1 GLN 334 HG2 -0.05 -0.04 -0.07 -0.04 2.40 2.21 3kk1A1 GLN 334 HG3 -0.05 0.03 -0.01 -0.04 2.39 2.33 3kk1A1 GLN 334 HE21 -0.05 0.04 -0.11 -0.04 6.97 6.81 3kk1A1 GLN 334 HE22 -0.05 -0.04 -0.14 -0.04 7.69 7.42 3kk1A1 GLY 335 H -0.08 0.04 -0.22 -0.55 8.43 7.62 3kk1A1 GLY 335 HA2 0.14 -0.01 0.14 -0.51 4.01 3.78 3kk1A1 GLY 335 HA3 0.09 0.06 0.23 -0.51 4.01 3.87 3kk1A1 GLN 336 H -0.21 0.04 -0.44 -0.55 8.47 7.31 3kk1A1 GLN 336 HA 0.08 0.24 0.95 -0.75 4.36 4.88 3kk1A1 GLN 336 HB2 -0.11 -0.06 0.11 -0.04 2.15 2.05 3kk1A1 GLN 336 HB3 -0.03 0.03 0.03 -0.04 2.02 2.00 3kk1A1 GLN 336 HG2 -0.02 0.02 0.05 -0.04 2.40 2.41 3kk1A1 GLN 336 HG3 -0.05 0.19 -0.18 -0.04 2.39 2.31 3kk1A1 GLN 336 HE21 -0.04 -0.17 0.10 -0.04 6.97 6.82 3kk1A1 GLN 336 HE22 -0.03 0.11 0.13 -0.04 7.69 7.87 3kk1A1 TRP 337 H 0.29 0.72 0.35 -0.55 7.97 8.78 3kk1A1 TRP 337 HA 0.06 0.17 0.99 -0.75 4.62 5.08 3kk1A1 TRP 337 HB2 0.22 -0.09 0.03 -0.04 3.23 3.34 3kk1A1 TRP 337 HB3 0.13 0.09 -0.00 -0.04 3.23 3.40 3kk1A1 TRP 337 HD1 0.05 0.10 -0.65 -0.04 7.22 6.69 3kk1A1 TRP 337 HE1 0.03 -0.09 -0.26 -0.04 10.20 9.85 3kk1A1 TRP 337 HE3 0.04 0.11 -0.23 -0.04 7.59 7.47 3kk1A1 TRP 337 HZ2 -0.01 -0.11 -0.07 -0.04 7.44 7.21 3kk1A1 TRP 337 HZ3 -0.02 0.05 -0.14 -0.04 7.13 6.99 3kk1A1 TRP 337 HH2 -0.03 -0.05 -0.10 -0.04 7.19 6.98 3kk1A1 THR 338 H 0.22 0.58 0.36 -0.55 8.28 8.89 3kk1A1 THR 338 HA 0.13 0.29 1.22 -0.75 4.39 5.27 3kk1A1 THR 338 HB 0.06 -0.01 0.10 -0.04 4.32 4.42 3kk1A1 THR 338 HG23 -0.02 0.02 -0.00 -0.04 1.22 1.18 3kk1A1 TYR 339 H -0.21 0.70 0.43 -0.55 8.29 8.66 3kk1A1 TYR 339 HA 0.07 0.27 0.97 -0.75 4.56 5.12 3kk1A1 TYR 339 HB2 0.04 0.06 0.02 -0.04 3.06 3.14 3kk1A1 TYR 339 HB3 0.09 -0.06 -0.13 -0.04 2.98 2.84 3kk1A1 TYR 339 HD2 0.07 -0.01 -0.38 -0.04 7.15 6.79 3kk1A1 TYR 339 HE2 0.08 0.03 -0.37 -0.04 6.85 6.54 3kk1A1 GLN 340 H 0.15 0.64 0.45 -0.55 8.47 9.16 3kk1A1 GLN 340 HA 0.03 0.22 0.97 -0.75 4.36 4.83 3kk1A1 GLN 340 HB2 0.08 -0.06 0.09 -0.04 2.15 2.22 3kk1A1 GLN 340 HB3 0.05 0.06 0.08 -0.04 2.02 2.16 3kk1A1 GLN 340 HG2 -0.04 0.05 -0.01 -0.04 2.40 2.36 3kk1A1 GLN 340 HG3 -0.02 0.08 -0.49 -0.04 2.39 1.92 3kk1A1 GLN 340 HE21 -0.04 -0.02 -0.10 -0.04 6.97 6.76 3kk1A1 GLN 340 HE22 -0.04 0.01 -0.09 -0.04 7.69 7.53 3kk1A1 ILE 341 H 0.08 0.72 0.40 -0.55 8.25 8.90 3kk1A1 ILE 341 HA -0.20 0.48 1.26 -0.75 4.18 4.97 3kk1A1 ILE 341 HB 0.09 -0.11 0.11 -0.04 1.89 1.94 3kk1A1 ILE 341 HG12 0.01 0.01 -0.23 -0.04 1.49 1.25 3kk1A1 ILE 341 HG13 0.29 -0.05 -0.35 -0.04 1.21 1.05 3kk1A1 ILE 341 HG23 -0.44 0.00 -0.16 -0.04 0.93 0.29 3kk1A1 ILE 341 HD13 0.28 0.00 -0.16 -0.04 0.88 0.96 3kk1A1 TYR 342 H -0.59 0.64 0.42 -0.55 8.29 8.21 3kk1A1 TYR 342 HA -0.10 0.13 0.88 -0.75 4.56 4.72 3kk1A1 TYR 342 HB2 -0.09 -0.00 0.06 -0.04 3.06 2.99 3kk1A1 TYR 342 HB3 -0.10 -0.00 -0.34 -0.04 2.98 2.49 3kk1A1 TYR 342 HD2 -0.11 -0.09 -0.55 -0.04 7.15 6.37 3kk1A1 TYR 342 HE2 -0.11 -0.05 -0.21 -0.04 6.85 6.44 3kk1A1 GLN 343 H 0.13 0.02 0.28 -0.55 8.47 8.36 3kk1A1 GLN 343 HA -0.06 0.29 0.87 -0.75 4.36 4.71 3kk1A1 GLN 343 HB2 -0.00 -0.06 0.10 -0.04 2.15 2.14 3kk1A1 GLN 343 HB3 -0.05 -0.05 0.11 -0.04 2.02 1.99 3kk1A1 GLN 343 HG2 -0.14 0.26 -0.09 -0.04 2.40 2.39 3kk1A1 GLN 343 HG3 -0.07 -0.11 -0.23 -0.04 2.39 1.94 3kk1A1 GLN 343 HE21 -0.42 0.49 0.02 -0.04 6.97 7.03 3kk1A1 GLN 343 HE22 -0.12 0.09 -0.42 -0.04 7.69 7.20 3kk1A1 GLU 344 H 0.11 0.05 0.25 -0.55 8.60 8.47 3kk1A1 GLU 344 HA 0.06 0.24 0.87 -0.75 4.29 4.71 3kk1A1 GLU 344 HB2 0.02 0.01 0.12 -0.04 2.09 2.21 3kk1A1 GLU 344 HB3 0.01 -0.02 -0.00 -0.04 1.99 1.93 3kk1A1 GLU 344 HG2 0.02 0.06 0.08 -0.04 2.34 2.45 3kk1A1 GLU 344 HG3 0.02 -0.00 -0.12 -0.04 2.34 2.19 3kk1A1 PRO 345 HA -0.48 0.08 0.02 -0.51 4.44 3.55 3kk1A1 PRO 345 HB2 0.18 -0.00 0.09 -0.04 2.28 2.51 3kk1A1 PRO 345 HB3 0.02 0.04 0.04 -0.04 2.02 2.08 3kk1A1 PRO 345 HG2 0.02 0.03 0.07 -0.04 2.03 2.12 3kk1A1 PRO 345 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 3kk1A1 PRO 345 HD2 0.01 0.10 0.07 -0.04 3.68 3.82 3kk1A1 PRO 345 HD3 0.01 0.17 0.24 -0.04 3.65 4.03 3kk1A1 PHE 346 H 0.08 0.08 -0.01 -0.55 8.34 7.93 3kk1A1 PHE 346 HA -0.27 0.28 1.02 -0.75 4.62 4.90 3kk1A1 PHE 346 HB2 -0.12 -0.05 0.08 -0.04 3.15 3.01 3kk1A1 PHE 346 HB3 -0.13 0.04 0.22 -0.04 3.06 3.14 3kk1A1 PHE 346 HD2 -0.13 -0.06 -0.10 -0.04 7.28 6.95 3kk1A1 PHE 346 HE2 -0.09 -0.02 -0.05 -0.04 7.38 7.19 3kk1A1 PHE 346 HZ -0.08 -0.03 -0.04 -0.04 7.32 7.14 3kk1A1 LYS 347 H -0.12 0.55 -0.15 -0.55 8.42 8.15 3kk1A1 LYS 347 HA -0.11 0.21 0.91 -0.75 4.32 4.58 3kk1A1 LYS 347 HB2 -0.00 -0.07 0.19 -0.04 1.87 1.94 3kk1A1 LYS 347 HB3 -0.02 0.08 0.06 -0.04 1.79 1.88 3kk1A1 LYS 347 HG2 0.00 0.10 -0.12 -0.04 1.46 1.40 3kk1A1 LYS 347 HG3 0.00 -0.20 -0.26 -0.04 1.46 0.97 3kk1A1 LYS 347 HD2 0.01 -0.08 -0.04 -0.04 1.69 1.54 3kk1A1 LYS 347 HD3 0.02 0.07 -0.00 -0.04 1.68 1.72 3kk1A1 LYS 347 HE2 0.02 0.05 -0.05 -0.04 2.99 2.97 3kk1A1 LYS 347 HE3 0.01 -0.06 -0.06 -0.04 2.99 2.84 3kk1A1 ASN 348 H -0.17 0.21 0.04 -0.55 8.53 8.07 3kk1A1 ASN 348 HA 0.02 0.02 0.38 -0.75 4.76 4.43 3kk1A1 ASN 348 HB2 -0.21 0.09 0.19 -0.04 2.88 2.91 3kk1A1 ASN 348 HB3 -0.07 0.03 -0.08 -0.04 2.79 2.63 3kk1A1 ASN 348 HD21 -0.10 -0.07 -0.01 -0.04 7.03 6.81 3kk1A1 ASN 348 HD22 -0.14 0.11 -0.02 -0.04 7.74 7.65 3kk1A1 LEU 349 H 0.08 0.80 0.66 -0.55 8.37 9.37 3kk1A1 LEU 349 HA 0.24 0.10 0.85 -0.75 4.35 4.79 3kk1A1 LEU 349 HB2 0.01 -0.03 0.11 -0.04 1.64 1.69 3kk1A1 LEU 349 HB3 0.20 -0.11 0.05 -0.04 1.64 1.74 3kk1A1 LEU 349 HG 0.41 0.10 -0.03 -0.04 1.64 2.07 3kk1A1 LEU 349 HD13 0.29 0.02 -0.13 -0.04 0.93 1.07 3kk1A1 LEU 349 HD23 -0.12 -0.06 -0.11 -0.04 0.89 0.55 3kk1A1 LYS 350 H 0.19 0.20 0.32 -0.55 8.42 8.58 3kk1A1 LYS 350 HA 0.25 0.15 0.15 -0.75 4.32 4.11 3kk1A1 LYS 350 HB2 0.16 0.17 0.37 -0.04 1.87 2.53 3kk1A1 LYS 350 HB3 0.42 0.06 0.28 -0.04 1.79 2.52 3kk1A1 LYS 350 HG2 0.41 -0.04 -0.22 -0.04 1.46 1.57 3kk1A1 LYS 350 HG3 0.29 -0.08 -0.13 -0.04 1.46 1.50 3kk1A1 LYS 350 HD2 -0.61 -0.04 -0.03 -0.04 1.69 0.97 3kk1A1 LYS 350 HD3 -0.08 -0.06 -0.11 -0.04 1.68 1.39 3kk1A1 LYS 350 HE2 0.10 -0.11 -0.13 -0.04 2.99 2.81 3kk1A1 LYS 350 HE3 0.02 0.23 0.16 -0.04 2.99 3.36 3kk1A1 THR 351 H 0.04 0.77 0.32 -0.55 8.28 8.86 3kk1A1 THR 351 HA -0.11 0.01 0.76 -0.75 4.39 4.29 3kk1A1 THR 351 HB -0.15 0.10 0.24 -0.04 4.32 4.47 3kk1A1 THR 351 HG23 -0.06 -0.03 -0.22 -0.04 1.22 0.86 3kk1A1 GLY 352 H -0.86 0.44 0.35 -0.55 8.43 7.81 3kk1A1 GLY 352 HA2 -0.25 0.27 0.27 -0.51 4.01 3.79 3kk1A1 GLY 352 HA3 -0.62 -0.02 0.41 -0.51 4.01 3.27 3kk1A1 LYS 353 H 0.01 0.23 0.16 -0.55 8.42 8.27 3kk1A1 LYS 353 HA 0.15 0.24 1.08 -0.75 4.32 5.04 3kk1A1 LYS 353 HB2 0.09 0.02 0.07 -0.04 1.87 2.01 3kk1A1 LYS 353 HB3 0.03 0.07 0.04 -0.04 1.79 1.89 3kk1A1 LYS 353 HG2 0.02 0.04 -0.04 -0.04 1.46 1.44 3kk1A1 LYS 353 HG3 0.07 -0.06 0.09 -0.04 1.46 1.53 3kk1A1 LYS 353 HD2 0.03 0.07 -0.14 -0.04 1.69 1.61 3kk1A1 LYS 353 HD3 0.03 -0.04 -0.15 -0.04 1.68 1.47 3kk1A1 LYS 353 HE2 0.06 0.04 -0.39 -0.04 2.99 2.66 3kk1A1 LYS 353 HE3 0.02 -0.10 -0.18 -0.04 2.99 2.69 3kk1A1 TYR 354 H 0.42 0.42 0.21 -0.55 8.29 8.79 3kk1A1 TYR 354 HA 0.12 0.14 0.86 -0.75 4.56 4.93 3kk1A1 TYR 354 HB2 0.07 0.05 0.02 -0.04 3.06 3.15 3kk1A1 TYR 354 HB3 0.10 -0.00 0.05 -0.04 2.98 3.08 3kk1A1 TYR 354 HD2 -0.15 0.06 -0.04 -0.04 7.15 6.98 3kk1A1 TYR 354 HE2 -0.10 0.04 -0.02 -0.04 6.85 6.72 3kk1A1 ALA 355 H -0.64 -0.02 0.15 -0.55 8.40 7.34 3kk1A1 ALA 355 HA -0.13 0.30 0.52 -0.75 4.34 4.28 3kk1A1 ALA 355 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 3kk1A1 ARG 356 H -1.14 -0.05 0.14 -0.55 8.46 6.86 3kk1A1 ARG 356 HA -0.14 0.11 0.57 -0.75 4.34 4.12 3kk1A1 ARG 356 HB2 -0.16 -0.03 0.04 -0.04 1.90 1.71 3kk1A1 ARG 356 HB3 -0.02 0.03 -0.13 -0.04 1.80 1.64 3kk1A1 ARG 356 HG2 -0.04 0.05 -0.00 -0.04 1.67 1.64 3kk1A1 ARG 356 HG3 -0.07 -0.07 0.02 -0.04 1.67 1.51 3kk1A1 ARG 356 HD2 0.07 0.04 -0.02 -0.04 3.22 3.27 3kk1A1 ARG 356 HD3 0.19 0.00 -0.02 -0.04 3.22 3.34 3kk1A1 MET 357 H -0.04 0.17 0.09 -0.55 8.47 8.14 3kk1A1 MET 357 HA -0.01 0.17 0.77 -0.75 4.52 4.70 3kk1A1 MET 357 HB2 -0.02 0.06 -0.01 -0.04 2.15 2.13 3kk1A1 MET 357 HB3 -0.02 -0.05 0.12 -0.04 2.03 2.04 3kk1A1 MET 357 HG2 -0.02 -0.07 -0.12 -0.04 2.63 2.37 3kk1A1 MET 357 HG3 -0.01 0.17 -0.29 -0.04 2.56 2.38 3kk1A1 MET 357 HE3 0.00 0.03 -0.16 -0.04 2.10 1.93 3kk1A1 ARG 358 H 0.04 0.22 -0.12 -0.55 8.46 8.05 3kk1A1 ARG 358 HA 0.03 0.10 0.79 -0.75 4.34 4.51 3kk1A1 ARG 358 HB2 0.05 -0.00 0.09 -0.04 1.90 2.00 3kk1A1 ARG 358 HB3 0.05 0.01 0.00 -0.04 1.80 1.83 3kk1A1 ARG 358 HG2 0.11 -0.04 -0.19 -0.04 1.67 1.50 3kk1A1 ARG 358 HG3 0.10 0.03 -0.06 -0.04 1.67 1.70 3kk1A1 ARG 358 HD2 0.05 0.03 -0.13 -0.04 3.22 3.13 3kk1A1 ARG 358 HD3 0.11 -0.00 -0.11 -0.04 3.22 3.17 3kk1A1 GLY 359 H 0.01 0.14 -0.01 -0.55 8.43 8.03 3kk1A1 GLY 359 HA2 0.00 -0.05 0.35 -0.51 4.01 3.80 3kk1A1 GLY 359 HA3 0.02 0.26 0.62 -0.51 4.01 4.39 3kk1A1 ALA 360 H -0.11 0.12 0.13 -0.55 8.40 8.00 3kk1A1 ALA 360 HA -0.17 0.11 0.57 -0.75 4.34 4.10 3kk1A1 ALA 360 HB3 -0.40 -0.01 0.09 -0.04 1.41 1.06 3kk1A1 HIS 361 H -0.11 0.18 -0.05 -0.55 8.41 7.89 3kk1A1 HIS 361 HA 0.01 0.22 0.96 -0.75 4.63 5.07 3kk1A1 HIS 361 HB2 0.04 0.04 0.00 -0.04 3.26 3.31 3kk1A1 HIS 361 HB3 0.03 0.09 0.06 -0.04 3.20 3.33 3kk1A1 HIS 361 HD2 0.00 0.05 -0.05 -0.04 6.97 6.94 3kk1A1 HIS 361 HE1 0.03 -0.12 -0.05 -0.04 7.75 7.57 3kk1A1 THR 362 H 0.08 0.64 0.36 -0.55 8.28 8.81 3kk1A1 THR 362 HA 0.04 0.14 0.43 -0.75 4.39 4.25 3kk1A1 THR 362 HB 0.03 0.28 -0.20 -0.04 4.32 4.39 3kk1A1 THR 362 HG23 0.02 -0.02 -0.31 -0.04 1.22 0.88 3kk1A1 ASN 363 H -0.08 0.25 0.23 -0.55 8.53 8.38 3kk1A1 ASN 363 HA -0.06 0.09 0.83 -0.75 4.76 4.86 3kk1A1 ASN 363 HB2 -0.11 -0.01 0.22 -0.04 2.88 2.94 3kk1A1 ASN 363 HB3 -0.10 0.24 -0.01 -0.04 2.79 2.87 3kk1A1 ASN 363 HD21 -0.97 0.00 -0.02 -0.04 7.03 6.00 3kk1A1 ASN 363 HD22 -0.18 0.36 -0.13 -0.04 7.74 7.75 3kk1A1 ASP 364 H 0.02 0.28 0.19 -0.55 8.40 8.34 3kk1A1 ASP 364 HA 0.27 0.07 0.32 -0.75 4.63 4.54 3kk1A1 ASP 364 HB2 0.14 0.09 0.16 -0.04 2.71 3.06 3kk1A1 ASP 364 HB3 0.30 0.05 -0.01 -0.04 2.70 3.00 3kk1A1 VAL 365 H -0.27 0.17 -0.15 -0.55 8.24 7.44 3kk1A1 VAL 365 HA -0.20 0.09 0.21 -0.75 4.13 3.48 3kk1A1 VAL 365 HB -1.35 0.02 0.00 -0.04 2.12 0.75 3kk1A1 VAL 365 HG13 -0.60 0.02 -0.16 -0.04 0.97 0.18 3kk1A1 VAL 365 HG23 -0.26 0.02 -0.12 -0.04 0.95 0.56 3kk1A1 LYS 366 H -0.50 0.11 -0.25 -0.55 8.42 7.23 3kk1A1 LYS 366 HA -0.17 0.09 0.44 -0.75 4.32 3.93 3kk1A1 LYS 366 HB2 -0.16 -0.00 0.17 -0.04 1.87 1.84 3kk1A1 LYS 366 HB3 -0.07 0.04 -0.02 -0.04 1.79 1.71 3kk1A1 LYS 366 HG2 -0.04 0.04 0.02 -0.04 1.46 1.43 3kk1A1 LYS 366 HG3 -0.47 -0.02 0.02 -0.04 1.46 0.94 3kk1A1 LYS 366 HD2 -0.05 0.13 0.03 -0.04 1.69 1.75 3kk1A1 LYS 366 HD3 -0.06 -0.17 0.13 -0.04 1.68 1.54 3kk1A1 LYS 366 HE2 0.08 0.08 0.06 -0.04 2.99 3.16 3kk1A1 LYS 366 HE3 0.07 -0.02 0.01 -0.04 2.99 3.01 3kk1A1 GLN 367 H -0.09 0.43 -0.08 -0.55 8.47 8.18 3kk1A1 GLN 367 HA -0.05 0.02 0.30 -0.75 4.36 3.89 3kk1A1 GLN 367 HB2 0.22 0.04 0.08 -0.04 2.15 2.45 3kk1A1 GLN 367 HB3 0.17 0.01 -0.11 -0.04 2.02 2.05 3kk1A1 GLN 367 HG2 0.17 0.09 -0.01 -0.04 2.40 2.60 3kk1A1 GLN 367 HG3 0.08 -0.04 -0.03 -0.04 2.39 2.36 3kk1A1 GLN 367 HE21 0.08 -0.07 -0.16 -0.04 6.97 6.78 3kk1A1 GLN 367 HE22 0.08 0.04 -0.10 -0.04 7.69 7.67 3kk1A1 LEU 368 H -0.36 0.52 -0.38 -0.55 8.37 7.60 3kk1A1 LEU 368 HA -1.31 0.03 0.40 -0.75 4.35 2.72 3kk1A1 LEU 368 HB2 -0.35 0.09 0.01 -0.04 1.64 1.34 3kk1A1 LEU 368 HB3 -0.39 0.09 0.01 -0.04 1.64 1.31 3kk1A1 LEU 368 HG -0.09 0.01 -0.11 -0.04 1.64 1.41 3kk1A1 LEU 368 HD13 -0.45 -0.01 -0.18 -0.04 0.93 0.25 3kk1A1 LEU 368 HD23 -0.60 -0.01 -0.03 -0.04 0.89 0.20 3kk1A1 THR 369 H -0.31 0.52 -0.09 -0.55 8.28 7.85 3kk1A1 THR 369 HA -0.40 0.03 0.37 -0.75 4.39 3.63 3kk1A1 THR 369 HB -0.09 0.12 0.15 -0.04 4.32 4.46 3kk1A1 THR 369 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.12 3kk1A1 GLU 370 H -0.32 0.43 -0.37 -0.55 8.60 7.79 3kk1A1 GLU 370 HA -0.27 0.05 0.49 -0.75 4.29 3.80 3kk1A1 GLU 370 HB2 -0.21 0.12 0.08 -0.04 2.09 2.04 3kk1A1 GLU 370 HB3 -0.21 -0.07 0.00 -0.04 1.99 1.68 3kk1A1 GLU 370 HG2 -0.05 -0.03 -0.04 -0.04 2.34 2.17 3kk1A1 GLU 370 HG3 -0.11 0.24 0.01 -0.04 2.34 2.43 3kk1A1 ALA 371 H -0.72 0.48 -0.13 -0.55 8.40 7.48 3kk1A1 ALA 371 HA -0.95 -0.01 0.49 -0.75 4.34 3.11 3kk1A1 ALA 371 HB3 -0.49 0.03 0.02 -0.04 1.41 0.93 3kk1A1 VAL 372 H -0.54 0.61 -0.19 -0.55 8.24 7.57 3kk1A1 VAL 372 HA -0.44 0.01 0.35 -0.75 4.13 3.30 3kk1A1 VAL 372 HB -0.56 0.16 0.14 -0.04 2.12 1.82 3kk1A1 VAL 372 HG13 -0.97 -0.01 -0.14 -0.04 0.97 -0.19 3kk1A1 VAL 372 HG23 -0.84 0.05 -0.03 -0.04 0.95 0.08 3kk1A1 GLN 373 H -0.34 0.51 -0.20 -0.55 8.47 7.89 3kk1A1 GLN 373 HA -0.15 0.02 0.42 -0.75 4.36 3.89 3kk1A1 GLN 373 HB2 -0.22 0.08 0.23 -0.04 2.15 2.21 3kk1A1 GLN 373 HB3 -0.14 -0.02 -0.02 -0.04 2.02 1.80 3kk1A1 GLN 373 HG2 -0.04 -0.04 0.00 -0.04 2.40 2.28 3kk1A1 GLN 373 HG3 -0.07 -0.01 0.06 -0.04 2.39 2.32 3kk1A1 GLN 373 HE21 -0.02 -0.08 0.02 -0.04 6.97 6.85 3kk1A1 GLN 373 HE22 -0.08 0.00 0.04 -0.04 7.69 7.61 3kk1A1 LYS 374 H -0.33 0.61 -0.10 -0.55 8.42 8.05 3kk1A1 LYS 374 HA -0.10 -0.02 0.31 -0.75 4.32 3.75 3kk1A1 LYS 374 HB2 -0.35 0.06 0.16 -0.04 1.87 1.70 3kk1A1 LYS 374 HB3 -0.25 0.07 0.10 -0.04 1.79 1.67 3kk1A1 LYS 374 HG2 0.10 -0.03 -0.01 -0.04 1.46 1.47 3kk1A1 LYS 374 HG3 -0.00 0.01 -0.10 -0.04 1.46 1.32 3kk1A1 LYS 374 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 3kk1A1 LYS 374 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 3kk1A1 LYS 374 HE2 0.12 -0.03 -0.01 -0.04 2.99 3.04 3kk1A1 LYS 374 HE3 0.06 0.03 -0.02 -0.04 2.99 3.02 3kk1A1 ILE 375 H -0.25 0.66 -0.20 -0.55 8.25 7.91 3kk1A1 ILE 375 HA -0.21 -0.01 0.20 -0.75 4.18 3.41 3kk1A1 ILE 375 HB -0.03 0.11 0.03 -0.04 1.89 1.96 3kk1A1 ILE 375 HG12 -1.60 -0.05 -0.13 -0.04 1.49 -0.34 3kk1A1 ILE 375 HG13 -0.53 0.10 -0.01 -0.04 1.21 0.72 3kk1A1 ILE 375 HG23 -0.21 -0.01 -0.17 -0.04 0.93 0.50 3kk1A1 ILE 375 HD13 -0.35 -0.03 -0.24 -0.04 0.88 0.22 3kk1A1 THR 376 H -0.02 0.60 -0.21 -0.55 8.28 8.10 3kk1A1 THR 376 HA 0.09 0.01 0.44 -0.75 4.39 4.19 3kk1A1 THR 376 HB -0.01 0.14 0.18 -0.04 4.32 4.59 3kk1A1 THR 376 HG23 0.07 -0.03 -0.11 -0.04 1.22 1.10 3kk1A1 THR 377 H -0.03 0.58 -0.10 -0.55 8.28 8.19 3kk1A1 THR 377 HA 0.01 0.02 0.33 -0.75 4.39 4.00 3kk1A1 THR 377 HB -0.02 0.08 0.06 -0.04 4.32 4.41 3kk1A1 THR 377 HG23 0.00 -0.02 -0.03 -0.04 1.22 1.14 3kk1A1 GLU 378 H -0.02 0.48 -0.24 -0.55 8.60 8.27 3kk1A1 GLU 378 HA -0.06 0.01 0.41 -0.75 4.29 3.91 3kk1A1 GLU 378 HB2 -0.02 0.04 0.05 -0.04 2.09 2.12 3kk1A1 GLU 378 HB3 -0.01 0.12 0.10 -0.04 1.99 2.16 3kk1A1 GLU 378 HG2 -0.10 -0.01 -0.17 -0.04 2.34 2.03 3kk1A1 GLU 378 HG3 -0.06 -0.03 0.00 -0.04 2.34 2.21 3kk1A1 SER 379 H 0.06 0.63 -0.12 -0.55 8.46 8.48 3kk1A1 SER 379 HA 0.15 -0.02 0.42 -0.75 4.49 4.28 3kk1A1 SER 379 HB2 0.15 0.13 0.20 -0.04 3.95 4.38 3kk1A1 SER 379 HB3 0.43 -0.01 0.06 -0.04 3.93 4.37 3kk1A1 ILE 380 H 0.04 0.44 -0.28 -0.55 8.25 7.90 3kk1A1 ILE 380 HA 0.06 -0.06 0.30 -0.75 4.18 3.72 3kk1A1 ILE 380 HB 0.02 0.11 0.09 -0.04 1.89 2.07 3kk1A1 ILE 380 HG12 0.06 -0.07 -0.27 -0.04 1.49 1.17 3kk1A1 ILE 380 HG13 0.06 0.19 -0.11 -0.04 1.21 1.31 3kk1A1 ILE 380 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.73 3kk1A1 ILE 380 HD13 0.05 -0.04 -0.13 -0.04 0.88 0.72 3kk1A1 VAL 381 H -0.06 0.35 -0.33 -0.55 8.24 7.65 3kk1A1 VAL 381 HA -0.06 0.03 0.46 -0.75 4.13 3.81 3kk1A1 VAL 381 HB -0.12 0.12 0.15 -0.04 2.12 2.23 3kk1A1 VAL 381 HG13 -0.08 -0.03 -0.16 -0.04 0.97 0.66 3kk1A1 VAL 381 HG23 -0.03 0.03 0.02 -0.04 0.95 0.93 3kk1A1 ILE 382 H -0.35 0.45 -0.08 -0.55 8.25 7.72 3kk1A1 ILE 382 HA -0.41 0.06 0.43 -0.75 4.18 3.51 3kk1A1 ILE 382 HB -1.59 0.00 0.10 -0.04 1.89 0.36 3kk1A1 ILE 382 HG12 -0.42 -0.05 -0.04 -0.04 1.49 0.93 3kk1A1 ILE 382 HG13 -0.40 0.01 -0.03 -0.04 1.21 0.75 3kk1A1 ILE 382 HG23 -1.67 -0.01 -0.24 -0.04 0.93 -1.03 3kk1A1 ILE 382 HD13 -0.59 -0.02 -0.08 -0.04 0.88 0.15 3kk1A1 TRP 383 H -0.25 0.66 0.17 -0.55 7.97 8.00 3kk1A1 TRP 383 HA -0.25 0.25 0.94 -0.75 4.62 4.80 3kk1A1 TRP 383 HB2 -0.23 -0.02 -0.02 -0.04 3.23 2.92 3kk1A1 TRP 383 HB3 -0.59 -0.02 0.02 -0.04 3.23 2.60 3kk1A1 TRP 383 HD1 -1.34 0.05 -0.06 -0.04 7.22 5.83 3kk1A1 TRP 383 HE1 -0.13 0.60 -0.11 -0.04 10.20 10.52 3kk1A1 TRP 383 HE3 -0.14 0.08 0.07 -0.04 7.59 7.55 3kk1A1 TRP 383 HZ2 -0.04 0.02 -0.21 -0.04 7.44 7.17 3kk1A1 TRP 383 HZ3 -0.10 -0.04 -0.08 -0.04 7.13 6.87 3kk1A1 TRP 383 HH2 -0.06 -0.05 -0.14 -0.04 7.19 6.90 3kk1A1 GLY 384 H 0.02 0.29 -0.03 -0.55 8.43 8.16 3kk1A1 GLY 384 HA2 0.03 0.27 0.41 -0.51 4.01 4.21 3kk1A1 GLY 384 HA3 0.05 0.02 0.33 -0.51 4.01 3.90 3kk1A1 LYS 385 H 0.16 0.18 -0.40 -0.55 8.42 7.80 3kk1A1 LYS 385 HA 0.08 0.08 0.29 -0.75 4.32 4.02 3kk1A1 LYS 385 HB2 0.07 -0.11 0.13 -0.04 1.87 1.92 3kk1A1 LYS 385 HB3 0.09 0.13 -0.08 -0.04 1.79 1.89 3kk1A1 LYS 385 HG2 0.14 -0.00 -0.27 -0.04 1.46 1.29 3kk1A1 LYS 385 HG3 0.05 0.02 -0.39 -0.04 1.46 1.11 3kk1A1 LYS 385 HD2 0.10 -0.01 -0.05 -0.04 1.69 1.68 3kk1A1 LYS 385 HD3 0.19 0.06 -0.09 -0.04 1.68 1.80 3kk1A1 LYS 385 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 3kk1A1 LYS 385 HE3 0.04 -0.05 -0.01 -0.04 2.99 2.93 3kk1A1 THR 386 H 0.06 0.12 0.10 -0.55 8.28 8.01 3kk1A1 THR 386 HA 0.06 0.19 0.71 -0.75 4.39 4.59 3kk1A1 THR 386 HB 0.08 -0.06 0.09 -0.04 4.32 4.40 3kk1A1 THR 386 HG23 0.13 0.06 -0.02 -0.04 1.22 1.34 3kk1A1 PRO 387 HA -0.21 0.11 0.61 -0.51 4.44 4.45 3kk1A1 PRO 387 HB2 -0.61 0.04 -0.18 -0.04 2.28 1.48 3kk1A1 PRO 387 HB3 -0.36 -0.02 -0.15 -0.04 2.02 1.46 3kk1A1 PRO 387 HG2 -0.79 -0.01 -0.10 -0.04 2.03 1.09 3kk1A1 PRO 387 HG3 -0.28 0.04 -0.10 -0.04 2.03 1.65 3kk1A1 PRO 387 HD2 0.03 0.03 0.21 -0.04 3.68 3.91 3kk1A1 PRO 387 HD3 0.01 0.22 0.17 -0.04 3.65 4.01 3kk1A1 LYS 388 H -0.23 0.76 0.39 -0.55 8.42 8.78 3kk1A1 LYS 388 HA -0.02 0.21 0.86 -0.75 4.32 4.62 3kk1A1 LYS 388 HB2 -0.14 -0.00 0.12 -0.04 1.87 1.81 3kk1A1 LYS 388 HB3 -0.04 -0.02 0.06 -0.04 1.79 1.74 3kk1A1 LYS 388 HG2 -0.03 -0.00 0.02 -0.04 1.46 1.41 3kk1A1 LYS 388 HG3 -0.09 0.06 0.12 -0.04 1.46 1.51 3kk1A1 LYS 388 HD2 -0.06 -0.01 -0.00 -0.04 1.69 1.58 3kk1A1 LYS 388 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.56 3kk1A1 LYS 388 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 3kk1A1 LYS 388 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 3kk1A1 PHE 389 H 0.20 0.45 0.34 -0.55 8.34 8.77 3kk1A1 PHE 389 HA -0.10 0.36 1.07 -0.75 4.62 5.20 3kk1A1 PHE 389 HB2 -0.03 0.03 0.03 -0.04 3.15 3.13 3kk1A1 PHE 389 HB3 -0.11 -0.06 -0.10 -0.04 3.06 2.75 3kk1A1 PHE 389 HD2 -0.17 0.06 -0.14 -0.04 7.28 6.99 3kk1A1 PHE 389 HE2 -0.21 -0.01 -0.09 -0.04 7.38 7.03 3kk1A1 PHE 389 HZ -0.19 0.01 -0.07 -0.04 7.32 7.02 3kk1A1 LYS 390 H 0.05 0.84 0.41 -0.55 8.42 9.16 3kk1A1 LYS 390 HA 0.13 0.31 0.89 -0.75 4.32 4.90 3kk1A1 LYS 390 HB2 0.02 0.04 0.16 -0.04 1.87 2.05 3kk1A1 LYS 390 HB3 0.04 -0.05 0.05 -0.04 1.79 1.79 3kk1A1 LYS 390 HG2 0.04 -0.04 -0.07 -0.04 1.46 1.35 3kk1A1 LYS 390 HG3 0.02 0.03 -0.04 -0.04 1.46 1.43 3kk1A1 LYS 390 HD2 0.02 0.20 -0.30 -0.04 1.69 1.57 3kk1A1 LYS 390 HD3 -0.05 0.01 -0.33 -0.04 1.68 1.27 3kk1A1 LYS 390 HE2 0.03 -0.02 -0.11 -0.04 2.99 2.84 3kk1A1 LYS 390 HE3 -0.00 -0.03 -0.09 -0.04 2.99 2.83 3kk1A1 LEU 391 H 0.28 0.43 0.17 -0.55 8.37 8.71 3kk1A1 LEU 391 HA 0.09 0.28 1.02 -0.75 4.35 4.98 3kk1A1 LEU 391 HB2 -0.07 -0.06 -0.04 -0.04 1.64 1.43 3kk1A1 LEU 391 HB3 -0.16 0.02 -0.04 -0.04 1.64 1.41 3kk1A1 LEU 391 HG 0.02 -0.06 -0.26 -0.04 1.64 1.29 3kk1A1 LEU 391 HD13 -1.15 0.00 -0.15 -0.04 0.93 -0.40 3kk1A1 LEU 391 HD23 -0.09 0.05 -0.23 -0.04 0.89 0.59 3kk1A1 PRO 392 HA 0.24 0.20 0.65 -0.51 4.44 5.02 3kk1A1 PRO 392 HB2 0.15 0.01 0.32 -0.04 2.28 2.72 3kk1A1 PRO 392 HB3 0.10 0.24 0.21 -0.04 2.02 2.53 3kk1A1 PRO 392 HG2 0.26 -0.12 0.09 -0.04 2.03 2.22 3kk1A1 PRO 392 HG3 0.18 0.06 0.14 -0.04 2.03 2.37 3kk1A1 PRO 392 HD2 0.13 -0.02 0.20 -0.04 3.68 3.95 3kk1A1 PRO 392 HD3 0.13 0.51 0.34 -0.04 3.65 4.58 3kk1A1 ILE 393 H 0.57 0.51 -0.06 -0.55 8.25 8.72 3kk1A1 ILE 393 HA 0.13 0.10 0.77 -0.75 4.18 4.43 3kk1A1 ILE 393 HB 0.05 0.06 -0.42 -0.04 1.89 1.54 3kk1A1 ILE 393 HG12 0.10 -0.07 -0.00 -0.04 1.49 1.47 3kk1A1 ILE 393 HG13 0.06 0.09 -0.01 -0.04 1.21 1.32 3kk1A1 ILE 393 HG23 -0.18 -0.01 -0.25 -0.04 0.93 0.45 3kk1A1 ILE 393 HD13 0.07 -0.01 -0.21 -0.04 0.88 0.69 3kk1A1 GLN 394 H -0.05 0.20 0.16 -0.55 8.47 8.23 3kk1A1 GLN 394 HA -0.48 0.12 0.44 -0.75 4.36 3.69 3kk1A1 GLN 394 HB2 -0.07 -0.16 0.17 -0.04 2.15 2.04 3kk1A1 GLN 394 HB3 -0.20 -0.02 0.12 -0.04 2.02 1.88 3kk1A1 GLN 394 HG2 -0.43 0.00 0.04 -0.04 2.40 1.96 3kk1A1 GLN 394 HG3 -0.17 0.07 0.06 -0.04 2.39 2.31 3kk1A1 GLN 394 HE21 -0.12 0.04 -0.01 -0.04 6.97 6.84 3kk1A1 GLN 394 HE22 -0.13 0.04 -0.01 -0.04 7.69 7.55 3kk1A1 LYS 395 H -0.04 0.20 0.22 -0.55 8.42 8.25 3kk1A1 LYS 395 HA 0.38 0.14 0.36 -0.75 4.32 4.44 3kk1A1 LYS 395 HB2 -0.03 -0.03 0.12 -0.04 1.87 1.89 3kk1A1 LYS 395 HB3 -0.01 0.06 0.08 -0.04 1.79 1.88 3kk1A1 LYS 395 HG2 -0.18 -0.06 0.18 -0.04 1.46 1.36 3kk1A1 LYS 395 HG3 -0.23 0.06 0.10 -0.04 1.46 1.35 3kk1A1 LYS 395 HD2 -0.83 -0.02 0.04 -0.04 1.69 0.84 3kk1A1 LYS 395 HD3 -1.28 0.00 0.04 -0.04 1.68 0.40 3kk1A1 LYS 395 HE2 -0.63 0.04 0.08 -0.04 2.99 2.44 3kk1A1 LYS 395 HE3 -0.36 -0.03 0.06 -0.04 2.99 2.61 3kk1A1 GLU 396 H 0.04 0.02 -0.35 -0.55 8.60 7.77 3kk1A1 GLU 396 HA 0.11 0.12 0.38 -0.75 4.29 4.14 3kk1A1 GLU 396 HB2 0.03 0.01 0.01 -0.04 2.09 2.10 3kk1A1 GLU 396 HB3 0.05 0.08 0.03 -0.04 1.99 2.10 3kk1A1 GLU 396 HG2 -0.02 -0.12 0.06 -0.04 2.34 2.22 3kk1A1 GLU 396 HG3 -0.01 0.08 0.02 -0.04 2.34 2.39 3kk1A1 THR 397 H 0.10 0.06 -0.12 -0.55 8.28 7.77 3kk1A1 THR 397 HA 0.10 0.05 0.33 -0.75 4.39 4.12 3kk1A1 THR 397 HB 0.15 0.10 0.06 -0.04 4.32 4.59 3kk1A1 THR 397 HG23 0.06 0.03 -0.01 -0.04 1.22 1.26 3kk1A1 TRP 398 H 0.43 0.43 -0.37 -0.55 7.97 7.92 3kk1A1 TRP 398 HA 0.16 0.01 0.34 -0.75 4.62 4.37 3kk1A1 TRP 398 HB2 0.19 -0.01 -0.04 -0.04 3.23 3.33 3kk1A1 TRP 398 HB3 0.32 0.15 0.11 -0.04 3.23 3.78 3kk1A1 TRP 398 HD1 0.16 0.02 -0.08 -0.04 7.22 7.29 3kk1A1 TRP 398 HE1 -0.02 0.03 -0.04 -0.04 10.20 10.12 3kk1A1 TRP 398 HE3 -0.08 -0.04 -0.09 -0.04 7.59 7.34 3kk1A1 TRP 398 HZ2 0.04 -0.03 -0.22 -0.04 7.44 7.19 3kk1A1 TRP 398 HZ3 -0.14 -0.00 -0.13 -0.04 7.13 6.82 3kk1A1 TRP 398 HH2 0.03 -0.01 -0.23 -0.04 7.19 6.93 3kk1A1 GLU 399 H 0.32 0.53 -0.03 -0.55 8.60 8.88 3kk1A1 GLU 399 HA 0.15 0.02 0.26 -0.75 4.29 3.96 3kk1A1 GLU 399 HB2 0.18 0.04 0.18 -0.04 2.09 2.44 3kk1A1 GLU 399 HB3 0.23 -0.02 -0.00 -0.04 1.99 2.16 3kk1A1 GLU 399 HG2 0.17 -0.03 0.06 -0.04 2.34 2.50 3kk1A1 GLU 399 HG3 0.14 -0.02 0.02 -0.04 2.34 2.44 3kk1A1 THR 400 H 0.16 0.58 -0.21 -0.55 8.28 8.26 3kk1A1 THR 400 HA 0.08 0.02 0.46 -0.75 4.39 4.20 3kk1A1 THR 400 HB 0.12 0.09 0.15 -0.04 4.32 4.64 3kk1A1 THR 400 HG23 0.07 -0.01 -0.07 -0.04 1.22 1.16 3kk1A1 TRP 401 H 0.21 0.54 -0.05 -0.55 7.97 8.12 3kk1A1 TRP 401 HA -0.14 0.01 0.38 -0.75 4.62 4.12 3kk1A1 TRP 401 HB2 -0.12 -0.06 0.12 -0.04 3.23 3.13 3kk1A1 TRP 401 HB3 -0.32 0.17 0.20 -0.04 3.23 3.24 3kk1A1 TRP 401 HD1 -0.84 0.04 -0.17 -0.04 7.22 6.21 3kk1A1 TRP 401 HE1 -0.35 -0.01 -0.16 -0.04 10.20 9.64 3kk1A1 TRP 401 HE3 -0.19 0.02 0.03 -0.04 7.59 7.41 3kk1A1 TRP 401 HZ2 -1.41 -0.03 -0.05 -0.04 7.44 5.90 3kk1A1 TRP 401 HZ3 -0.25 0.14 -0.09 -0.04 7.13 6.89 3kk1A1 TRP 401 HH2 -0.64 0.11 0.02 -0.04 7.19 6.63 3kk1A1 TRP 402 H -0.05 0.55 -0.14 -0.55 7.97 7.79 3kk1A1 TRP 402 HA -0.64 0.04 0.37 -0.75 4.62 3.64 3kk1A1 TRP 402 HB2 -0.46 0.00 0.07 -0.04 3.23 2.80 3kk1A1 TRP 402 HB3 -0.96 0.04 0.02 -0.04 3.23 2.29 3kk1A1 TRP 402 HD1 -0.17 0.38 0.20 -0.04 7.22 7.59 3kk1A1 TRP 402 HE1 -0.02 -0.07 -0.03 -0.04 10.20 10.04 3kk1A1 TRP 402 HE3 -0.01 0.06 0.08 -0.04 7.59 7.68 3kk1A1 TRP 402 HZ2 0.02 -0.04 -0.02 -0.04 7.44 7.35 3kk1A1 TRP 402 HZ3 0.04 -0.03 0.02 -0.04 7.13 7.12 3kk1A1 TRP 402 HH2 0.02 -0.04 -0.01 -0.04 7.19 7.12 3kk1A1 THR 403 H -0.22 0.32 -0.39 -0.55 8.28 7.44 3kk1A1 THR 403 HA -0.90 0.07 0.69 -0.75 4.39 3.50 3kk1A1 THR 403 HB -0.12 0.10 0.17 -0.04 4.32 4.44 3kk1A1 THR 403 HG23 -0.16 -0.04 -0.02 -0.04 1.22 0.96 3kk1A1 GLU 404 H -0.30 0.34 -0.06 -0.55 8.60 8.04 3kk1A1 GLU 404 HA -0.16 0.05 0.61 -0.75 4.29 4.04 3kk1A1 GLU 404 HB2 -0.20 0.04 0.17 -0.04 2.09 2.06 3kk1A1 GLU 404 HB3 -0.14 -0.04 -0.01 -0.04 1.99 1.75 3kk1A1 GLU 404 HG2 -0.03 -0.02 0.04 -0.04 2.34 2.29 3kk1A1 GLU 404 HG3 -0.05 0.02 0.02 -0.04 2.34 2.28 3kk1A1 TYR 405 H -0.64 0.43 -0.04 -0.55 8.29 7.49 3kk1A1 TYR 405 HA -1.04 -0.03 0.34 -0.75 4.56 3.07 3kk1A1 TYR 405 HB2 -2.34 0.13 0.12 -0.04 3.06 0.94 3kk1A1 TYR 405 HB3 -1.04 0.08 0.08 -0.04 2.98 2.05 3kk1A1 TYR 405 HD2 -0.98 0.10 -0.06 -0.04 7.15 6.16 3kk1A1 TYR 405 HE2 -0.47 0.01 -0.06 -0.04 6.85 6.29 3kk1A1 TRP 406 H -1.45 0.05 0.17 -0.55 7.97 6.20 3kk1A1 TRP 406 HA -0.33 0.20 0.38 -0.75 4.62 4.11 3kk1A1 TRP 406 HB2 -0.25 -0.04 0.10 -0.04 3.23 3.00 3kk1A1 TRP 406 HB3 -0.25 0.07 0.07 -0.04 3.23 3.08 3kk1A1 TRP 406 HD1 -0.30 -0.01 -0.29 -0.04 7.22 6.58 3kk1A1 TRP 406 HE1 -0.18 -0.04 -0.06 -0.04 10.20 9.88 3kk1A1 TRP 406 HE3 -0.17 0.15 0.04 -0.04 7.59 7.57 3kk1A1 TRP 406 HZ2 0.02 -0.03 -0.02 -0.04 7.44 7.37 3kk1A1 TRP 406 HZ3 -0.03 0.06 -0.21 -0.04 7.13 6.91 3kk1A1 TRP 406 HH2 0.04 0.06 -0.06 -0.04 7.19 7.19 3kk1A1 GLN 407 H -1.62 -0.02 -0.28 -0.55 8.47 6.00 3kk1A1 GLN 407 HA -0.17 0.13 0.76 -0.75 4.36 4.32 3kk1A1 GLN 407 HB2 -0.51 0.00 -0.14 -0.04 2.15 1.46 3kk1A1 GLN 407 HB3 -0.13 0.03 0.01 -0.04 2.02 1.89 3kk1A1 GLN 407 HG2 -1.40 -0.11 -0.09 -0.04 2.40 0.76 3kk1A1 GLN 407 HG3 -0.50 0.00 -0.05 -0.04 2.39 1.80 3kk1A1 GLN 407 HE21 0.06 -0.02 -0.02 -0.04 6.97 6.96 3kk1A1 GLN 407 HE22 0.02 0.04 -0.02 -0.04 7.69 7.69 3kk1A1 ALA 408 H -0.03 0.09 0.09 -0.55 8.40 8.01 3kk1A1 ALA 408 HA 0.07 0.17 0.68 -0.75 4.34 4.49 3kk1A1 ALA 408 HB3 0.06 -0.00 0.08 -0.04 1.41 1.50 3kk1A1 THR 409 H 0.24 0.35 0.17 -0.55 8.28 8.50 3kk1A1 THR 409 HA 0.28 0.15 0.80 -0.75 4.39 4.87 3kk1A1 THR 409 HB 0.33 -0.02 -0.24 -0.04 4.32 4.35 3kk1A1 THR 409 HG23 0.16 0.02 -0.13 -0.04 1.22 1.23 3kk1A1 TRP 410 H 0.39 0.27 0.11 -0.55 7.97 8.20 3kk1A1 TRP 410 HA 0.50 0.09 0.57 -0.75 4.62 5.03 3kk1A1 TRP 410 HB2 0.18 0.10 -0.28 -0.04 3.23 3.19 3kk1A1 TRP 410 HB3 0.10 -0.03 -0.15 -0.04 3.23 3.11 3kk1A1 TRP 410 HD1 0.11 0.01 0.06 -0.04 7.22 7.37 3kk1A1 TRP 410 HE1 0.04 -0.04 -0.02 -0.04 10.20 10.14 3kk1A1 TRP 410 HE3 0.02 -0.02 -0.25 -0.04 7.59 7.30 3kk1A1 TRP 410 HZ2 0.03 -0.04 -0.06 -0.04 7.44 7.33 3kk1A1 TRP 410 HZ3 0.01 0.01 -0.12 -0.04 7.13 6.98 3kk1A1 TRP 410 HH2 0.03 -0.02 -0.05 -0.04 7.19 7.10 3kk1A1 ILE 411 H -0.82 0.22 0.12 -0.55 8.25 7.22 3kk1A1 ILE 411 HA -0.89 0.21 0.90 -0.75 4.18 3.65 3kk1A1 ILE 411 HB -1.49 -0.05 0.03 -0.04 1.89 0.34 3kk1A1 ILE 411 HG12 -0.87 0.08 -0.10 -0.04 1.49 0.56 3kk1A1 ILE 411 HG13 -1.10 -0.12 -0.38 -0.04 1.21 -0.43 3kk1A1 ILE 411 HG23 -1.30 0.08 -0.15 -0.04 0.93 -0.49 3kk1A1 ILE 411 HD13 -1.86 -0.01 -0.14 -0.04 0.88 -1.18 3kk1A1 PRO 412 HA -1.03 0.03 0.32 -0.51 4.44 3.25 3kk1A1 PRO 412 HB2 -0.00 0.18 -0.02 -0.04 2.28 2.40 3kk1A1 PRO 412 HB3 -0.06 0.00 0.11 -0.04 2.02 2.03 3kk1A1 PRO 412 HG2 -0.22 0.09 0.01 -0.04 2.03 1.87 3kk1A1 PRO 412 HG3 -0.30 0.02 0.01 -0.04 2.03 1.72 3kk1A1 PRO 412 HD2 -0.98 0.09 0.07 -0.04 3.68 2.83 3kk1A1 PRO 412 HD3 -0.76 0.15 0.16 -0.04 3.65 3.17 3kk1A1 GLU 413 H 0.05 0.09 0.14 -0.55 8.60 8.34 3kk1A1 GLU 413 HA 0.05 -0.00 0.44 -0.75 4.29 4.02 3kk1A1 GLU 413 HB2 0.09 -0.02 0.18 -0.04 2.09 2.31 3kk1A1 GLU 413 HB3 0.06 0.03 0.18 -0.04 1.99 2.21 3kk1A1 GLU 413 HG2 -0.02 0.00 0.08 -0.04 2.34 2.37 3kk1A1 GLU 413 HG3 0.02 -0.02 0.05 -0.04 2.34 2.36 3kk1A1 TRP 414 H -0.16 0.17 0.31 -0.55 7.97 7.74 3kk1A1 TRP 414 HA -0.03 0.18 0.96 -0.75 4.62 4.97 3kk1A1 TRP 414 HB2 -0.11 -0.10 0.03 -0.04 3.23 3.00 3kk1A1 TRP 414 HB3 -0.21 0.13 -0.30 -0.04 3.23 2.82 3kk1A1 TRP 414 HD1 -0.44 0.51 -0.04 -0.04 7.22 7.21 3kk1A1 TRP 414 HE1 -0.58 -0.03 -0.04 -0.04 10.20 9.51 3kk1A1 TRP 414 HE3 -0.08 0.01 -0.23 -0.04 7.59 7.24 3kk1A1 TRP 414 HZ2 -0.32 -0.03 -0.06 -0.04 7.44 6.99 3kk1A1 TRP 414 HZ3 0.03 0.22 -0.07 -0.04 7.13 7.27 3kk1A1 TRP 414 HH2 -0.03 -0.08 -0.41 -0.04 7.19 6.64 3kk1A1 GLU 415 H 0.36 0.40 0.26 -0.55 8.60 9.07 3kk1A1 GLU 415 HA -0.32 0.02 0.89 -0.75 4.29 4.12 3kk1A1 GLU 415 HB2 -0.10 0.03 -0.09 -0.04 2.09 1.89 3kk1A1 GLU 415 HB3 0.00 0.11 0.02 -0.04 1.99 2.08 3kk1A1 GLU 415 HG2 -0.00 0.10 -0.28 -0.04 2.34 2.12 3kk1A1 GLU 415 HG3 -0.03 -0.13 0.08 -0.04 2.34 2.21 3kk1A1 PHE 416 H 0.07 0.05 0.23 -0.55 8.34 8.14 3kk1A1 PHE 416 HA 0.23 0.30 0.50 -0.75 4.62 4.90 3kk1A1 PHE 416 HB2 0.10 0.00 0.17 -0.04 3.15 3.38 3kk1A1 PHE 416 HB3 -0.01 -0.05 0.17 -0.04 3.06 3.14 3kk1A1 PHE 416 HD2 0.09 0.03 0.00 -0.04 7.28 7.36 3kk1A1 PHE 416 HE2 0.05 0.04 -0.19 -0.04 7.38 7.24 3kk1A1 PHE 416 HZ 0.04 0.06 -0.19 -0.04 7.32 7.18 3kk1A1 VAL 417 H -0.36 0.37 0.22 -0.55 8.24 7.92 3kk1A1 VAL 417 HA -0.47 0.14 0.90 -0.75 4.13 3.95 3kk1A1 VAL 417 HB -0.11 0.04 -0.04 -0.04 2.12 1.97 3kk1A1 VAL 417 HG13 -0.11 -0.01 -0.06 -0.04 0.97 0.75 3kk1A1 VAL 417 HG23 -0.01 0.08 -0.29 -0.04 0.95 0.69 3kk1A1 ASN 418 H -0.49 0.18 0.06 -0.55 8.53 7.73 3kk1A1 ASN 418 HA -0.14 0.01 0.12 -0.75 4.76 4.00 3kk1A1 ASN 418 HB2 -0.10 0.02 0.06 -0.04 2.88 2.82 3kk1A1 ASN 418 HB3 0.01 0.02 0.11 -0.04 2.79 2.89 3kk1A1 ASN 418 HD21 0.19 -0.02 -0.00 -0.04 7.03 7.16 3kk1A1 ASN 418 HD22 0.12 0.02 0.02 -0.04 7.74 7.86 3kk1A1 THR 419 H -0.14 -0.01 -0.90 -0.55 8.28 6.69 3kk1A1 THR 419 HA -0.02 0.03 0.35 -0.75 4.39 4.00 3kk1A1 THR 419 HB -0.03 -0.06 0.02 -0.04 4.32 4.20 3kk1A1 THR 419 HG23 -0.03 -0.04 -0.02 -0.04 1.22 1.09 3kk1A1 PRO 420 HA 0.04 -0.09 0.31 -0.51 4.44 4.19 3kk1A1 PRO 420 HB2 0.01 0.03 0.08 -0.04 2.28 2.36 3kk1A1 PRO 420 HB3 0.02 -0.04 0.16 -0.04 2.02 2.13 3kk1A1 PRO 420 HG2 0.00 0.03 0.04 -0.04 2.03 2.07 3kk1A1 PRO 420 HG3 0.01 -0.01 0.09 -0.04 2.03 2.09 3kk1A1 PRO 420 HD2 0.00 0.01 0.22 -0.04 3.68 3.87 3kk1A1 PRO 420 HD3 0.02 0.31 0.32 -0.04 3.65 4.26 3kk1A1 PRO 421 HA 0.01 -0.07 0.47 -0.51 4.44 4.34 3kk1A1 PRO 421 HB2 -0.00 0.08 0.01 -0.04 2.28 2.33 3kk1A1 PRO 421 HB3 0.00 -0.03 0.13 -0.04 2.02 2.08 3kk1A1 PRO 421 HG2 -0.10 -0.00 0.12 -0.04 2.03 2.01 3kk1A1 PRO 421 HG3 -0.06 -0.01 0.06 -0.04 2.03 1.99 3kk1A1 PRO 421 HD2 -0.05 0.24 0.59 -0.04 3.68 4.42 3kk1A1 PRO 421 HD3 -0.03 0.01 -0.01 -0.04 3.65 3.59 3kk1A1 LEU 422 H 0.03 0.03 0.14 -0.55 8.37 8.02 3kk1A1 LEU 422 HA 0.13 0.28 0.61 -0.75 4.35 4.62 3kk1A1 LEU 422 HB2 0.03 -0.06 -0.00 -0.04 1.64 1.56 3kk1A1 LEU 422 HB3 0.09 -0.02 -0.02 -0.04 1.64 1.64 3kk1A1 LEU 422 HG 0.10 -0.03 -0.03 -0.04 1.64 1.64 3kk1A1 LEU 422 HD13 0.12 -0.03 -0.07 -0.04 0.93 0.90 3kk1A1 LEU 422 HD23 0.30 0.03 -0.35 -0.04 0.89 0.83 3kk1A1 VAL 423 H 0.13 0.74 0.41 -0.55 8.24 8.97 3kk1A1 VAL 423 HA 0.13 0.07 0.68 -0.75 4.13 4.25 3kk1A1 VAL 423 HB 0.11 -0.06 0.13 -0.04 2.12 2.26 3kk1A1 VAL 423 HG13 0.12 -0.04 -0.26 -0.04 0.97 0.75 3kk1A1 VAL 423 HG23 0.33 0.06 -0.02 -0.04 0.95 1.27 3kk1A1 LYS 424 H 0.11 0.22 0.20 -0.55 8.42 8.38 3kk1A1 LYS 424 HA -0.02 0.13 0.90 -0.75 4.32 4.58 3kk1A1 LYS 424 HB2 -0.18 0.05 0.08 -0.04 1.87 1.77 3kk1A1 LYS 424 HB3 -0.15 -0.00 -0.25 -0.04 1.79 1.35 3kk1A1 LYS 424 HG2 -0.49 0.02 -0.06 -0.04 1.46 0.89 3kk1A1 LYS 424 HG3 -0.76 -0.07 -0.37 -0.04 1.46 0.21 3kk1A1 LYS 424 HD2 -0.45 0.13 -0.10 -0.04 1.69 1.24 3kk1A1 LYS 424 HD3 -0.52 -0.04 -0.07 -0.04 1.68 1.01 3kk1A1 LYS 424 HE2 -2.37 -0.09 -0.21 -0.04 2.99 0.29 3kk1A1 LYS 424 HE3 -0.83 0.09 -0.04 -0.04 2.99 2.17 3kk1A1 LEU 425 H -0.03 0.16 0.16 -0.55 8.37 8.11 3kk1A1 LEU 425 HA 0.12 0.07 0.87 -0.75 4.35 4.66 3kk1A1 LEU 425 HB2 0.01 0.00 0.13 -0.04 1.64 1.74 3kk1A1 LEU 425 HB3 -0.02 0.18 0.11 -0.04 1.64 1.86 3kk1A1 LEU 425 HG -0.00 -0.11 -0.03 -0.04 1.64 1.46 3kk1A1 LEU 425 HD13 0.15 0.02 0.02 -0.04 0.93 1.08 3kk1A1 LEU 425 HD23 -0.18 0.02 0.03 -0.04 0.89 0.72 3kk1A1 TRP 426 H 0.37 0.18 0.14 -0.55 7.97 8.11 3kk1A1 TRP 426 HA 0.06 0.11 0.32 -0.75 4.62 4.36 3kk1A1 TRP 426 HB2 0.18 0.03 0.08 -0.04 3.23 3.49 3kk1A1 TRP 426 HB3 0.14 0.06 0.12 -0.04 3.23 3.51 3kk1A1 TRP 426 HD1 -0.02 -0.01 0.03 -0.04 7.22 7.18 3kk1A1 TRP 426 HE1 -0.01 -0.06 0.06 -0.04 10.20 10.16 3kk1A1 TRP 426 HE3 0.05 0.06 0.04 -0.04 7.59 7.70 3kk1A1 TRP 426 HZ2 -0.01 -0.01 0.03 -0.04 7.44 7.40 3kk1A1 TRP 426 HZ3 0.02 0.00 0.01 -0.04 7.13 7.12 3kk1A1 TRP 426 HH2 -0.00 -0.02 0.01 -0.04 7.19 7.14 3kk1A1 TYR 427 H -0.02 0.11 -0.16 -0.55 8.29 7.67 3kk1A1 TYR 427 HA 0.08 0.15 0.27 -0.75 4.56 4.30 3kk1A1 TYR 427 HB2 0.08 -0.00 -0.00 -0.04 3.06 3.10 3kk1A1 TYR 427 HB3 0.12 0.28 -0.08 -0.04 2.98 3.26 3kk1A1 TYR 427 HD2 0.14 -0.05 -0.43 -0.04 7.15 6.78 3kk1A1 TYR 427 HE2 0.07 0.12 -0.11 -0.04 6.85 6.89 3kk1A1 GLN 428 H 0.24 0.34 0.05 -0.55 8.47 8.56 3kk1A1 GLN 428 HA 0.03 0.12 0.86 -0.75 4.36 4.61 3kk1A1 GLN 428 HB2 0.05 -0.02 -0.25 -0.04 2.15 1.90 3kk1A1 GLN 428 HB3 0.08 0.01 0.04 -0.04 2.02 2.11 3kk1A1 GLN 428 HG2 0.06 -0.06 -0.10 -0.04 2.40 2.26 3kk1A1 GLN 428 HG3 0.07 0.21 -0.14 -0.04 2.39 2.48 3kk1A1 GLN 428 HE21 0.06 -0.06 -0.04 -0.04 6.97 6.88 3kk1A1 GLN 428 HE22 0.03 0.08 -0.01 -0.04 7.69 7.75 3kk1A1 LEU 429 H 0.11 0.16 0.12 -0.55 8.37 8.21 3kk1A1 LEU 429 HA 0.15 0.10 0.71 -0.75 4.35 4.55 3kk1A1 LEU 429 HB2 0.10 0.03 0.13 -0.04 1.64 1.86 3kk1A1 LEU 429 HB3 0.08 0.02 0.07 -0.04 1.64 1.77 3kk1A1 LEU 429 HG 0.23 0.02 -0.02 -0.04 1.64 1.84 3kk1A1 LEU 429 HD13 0.11 -0.01 -0.09 -0.04 0.93 0.90 3kk1A1 LEU 429 HD23 0.16 -0.02 -0.12 -0.04 0.89 0.87 3kk1A1 GLU 430 H 0.15 0.58 0.43 -0.55 8.60 9.21 3kk1A1 GLU 430 HA 0.10 0.04 0.52 -0.75 4.29 4.20 3kk1A1 GLU 430 HB2 0.27 -0.04 0.07 -0.04 2.09 2.35 3kk1A1 GLU 430 HB3 0.10 -0.05 0.09 -0.04 1.99 2.09 3kk1A1 GLU 430 HG2 0.11 0.08 0.15 -0.04 2.34 2.65 3kk1A1 GLU 430 HG3 0.08 -0.08 -0.04 -0.04 2.34 2.26 3kk1A1 LYS 431 H 0.09 0.09 0.20 -0.55 8.42 8.24 3kk1A1 LYS 431 HA 0.14 0.18 0.72 -0.75 4.32 4.61 3kk1A1 LYS 431 HB2 0.06 -0.00 0.07 -0.04 1.87 1.95 3kk1A1 LYS 431 HB3 0.05 0.06 0.11 -0.04 1.79 1.97 3kk1A1 LYS 431 HG2 0.04 0.01 0.11 -0.04 1.46 1.58 3kk1A1 LYS 431 HG3 0.03 -0.05 0.05 -0.04 1.46 1.45 3kk1A1 LYS 431 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 3kk1A1 LYS 431 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 3kk1A1 LYS 431 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.88 3kk1A1 LYS 431 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3kk1A1 GLU 432 H 0.03 0.08 0.01 -0.55 8.60 8.17 3kk1A1 GLU 432 HA -0.10 0.24 0.90 -0.75 4.29 4.57 3kk1A1 GLU 432 HB2 -0.07 -0.04 -0.02 -0.04 2.09 1.92 3kk1A1 GLU 432 HB3 -0.11 0.06 0.04 -0.04 1.99 1.94 3kk1A1 GLU 432 HG2 0.00 -0.11 -0.24 -0.04 2.34 1.95 3kk1A1 GLU 432 HG3 -0.02 -0.01 -0.05 -0.04 2.34 2.22 3kk1A1 PRO 433 HA -1.08 0.03 0.37 -0.51 4.44 3.25 3kk1A1 PRO 433 HB2 -0.22 0.02 -0.10 -0.04 2.28 1.94 3kk1A1 PRO 433 HB3 -0.47 0.02 0.03 -0.04 2.02 1.56 3kk1A1 PRO 433 HG2 -0.18 0.01 0.03 -0.04 2.03 1.85 3kk1A1 PRO 433 HG3 -0.16 0.04 0.04 -0.04 2.03 1.91 3kk1A1 PRO 433 HD2 -0.20 0.08 0.19 -0.04 3.68 3.70 3kk1A1 PRO 433 HD3 -0.36 0.18 0.15 -0.04 3.65 3.58 3kk1A1 ILE 434 H -0.13 0.10 0.07 -0.55 8.25 7.73 3kk1A1 ILE 434 HA -0.07 0.12 0.36 -0.75 4.18 3.84 3kk1A1 ILE 434 HB -0.00 -0.08 -0.04 -0.04 1.89 1.72 3kk1A1 ILE 434 HG12 0.01 0.06 -0.10 -0.04 1.49 1.42 3kk1A1 ILE 434 HG13 -0.01 -0.00 -0.05 -0.04 1.21 1.10 3kk1A1 ILE 434 HG23 -0.00 0.03 -0.27 -0.04 0.93 0.64 3kk1A1 ILE 434 HD13 0.06 0.01 -0.30 -0.04 0.88 0.60 3kk1A1 VAL 435 H -0.04 0.18 0.14 -0.55 8.24 7.98 3kk1A1 VAL 435 HA -0.02 0.03 0.50 -0.75 4.13 3.88 3kk1A1 VAL 435 HB -0.02 0.01 0.10 -0.04 2.12 2.17 3kk1A1 VAL 435 HG13 -0.01 0.00 -0.09 -0.04 0.97 0.83 3kk1A1 VAL 435 HG23 -0.03 0.02 0.03 -0.04 0.95 0.93 3kk1A1 GLY 436 H -0.00 0.14 0.17 -0.55 8.43 8.18 3kk1A1 GLY 436 HA2 0.00 -0.01 0.27 -0.51 4.01 3.76 3kk1A1 GLY 436 HA3 0.00 0.12 0.40 -0.51 4.01 4.02 3kk1A1 ALA 437 H 0.01 0.29 -0.21 -0.55 8.40 7.94 3kk1A1 ALA 437 HA 0.02 0.16 0.76 -0.75 4.34 4.52 3kk1A1 ALA 437 HB3 0.02 0.03 -0.29 -0.04 1.41 1.13 3kk1A1 GLU 438 H 0.07 0.19 0.10 -0.55 8.60 8.41 3kk1A1 GLU 438 HA 0.04 -0.02 0.41 -0.75 4.29 3.97 3kk1A1 GLU 438 HB2 0.08 0.05 0.14 -0.04 2.09 2.33 3kk1A1 GLU 438 HB3 0.30 0.05 0.13 -0.04 1.99 2.43 3kk1A1 GLU 438 HG2 -0.18 0.03 -0.25 -0.04 2.34 1.89 3kk1A1 GLU 438 HG3 -0.06 -0.15 0.07 -0.04 2.34 2.15 3kk1A1 THR 439 H 0.01 0.01 0.25 -0.55 8.28 8.01 3kk1A1 THR 439 HA 0.07 0.28 1.01 -0.75 4.39 5.00 3kk1A1 THR 439 HB 0.03 -0.15 0.23 -0.04 4.32 4.39 3kk1A1 THR 439 HG23 -0.29 -0.00 -0.20 -0.04 1.22 0.69 3kk1A1 PHE 440 H 0.19 0.92 0.40 -0.55 8.34 9.30 3kk1A1 PHE 440 HA -0.05 0.13 0.90 -0.75 4.62 4.86 3kk1A1 PHE 440 HB2 -0.12 0.11 0.25 -0.04 3.15 3.35 3kk1A1 PHE 440 HB3 -0.10 -0.06 -0.08 -0.04 3.06 2.78 3kk1A1 PHE 440 HD2 -0.36 -0.00 -0.21 -0.04 7.28 6.67 3kk1A1 PHE 440 HE2 -0.62 -0.02 -0.15 -0.04 7.38 6.55 3kk1A1 PHE 440 HZ -0.23 0.16 -0.21 -0.04 7.32 7.01 3kk1A1 TYR 441 H 0.18 0.75 0.38 -0.55 8.29 9.06 3kk1A1 TYR 441 HA 0.06 0.21 1.03 -0.75 4.56 5.10 3kk1A1 TYR 441 HB2 0.01 0.06 0.18 -0.04 3.06 3.27 3kk1A1 TYR 441 HB3 0.00 -0.01 -0.18 -0.04 2.98 2.75 3kk1A1 TYR 441 HD2 -0.02 0.12 -0.09 -0.04 7.15 7.12 3kk1A1 TYR 441 HE2 -0.01 0.07 -0.06 -0.04 6.85 6.80 3kk1A1 VAL 442 H 0.11 0.57 0.28 -0.55 8.24 8.64 3kk1A1 VAL 442 HA 0.20 0.23 0.93 -0.75 4.13 4.73 3kk1A1 VAL 442 HB 0.14 -0.06 -0.04 -0.04 2.12 2.13 3kk1A1 VAL 442 HG13 0.18 0.01 -0.22 -0.04 0.97 0.90 3kk1A1 VAL 442 HG23 0.08 0.02 -0.10 -0.04 0.95 0.91 3kk1A1 ASP 443 H 0.10 0.72 0.42 -0.55 8.40 9.10 3kk1A1 ASP 443 HA 0.06 -0.07 0.24 -0.75 4.63 4.10 3kk1A1 ASP 443 HB2 0.03 0.15 -0.01 -0.04 2.71 2.85 3kk1A1 ASP 443 HB3 0.03 0.03 -0.24 -0.04 2.70 2.49 3kk1A1 GLY 444 H 0.05 0.19 0.18 -0.55 8.43 8.31 3kk1A1 GLY 444 HA2 0.04 0.38 0.84 -0.51 4.01 4.75 3kk1A1 GLY 444 HA3 0.05 -0.03 0.27 -0.51 4.01 3.79 3kk1A1 ALA 445 H 0.03 0.53 0.30 -0.55 8.40 8.72 3kk1A1 ALA 445 HA 0.04 0.08 0.74 -0.75 4.34 4.45 3kk1A1 ALA 445 HB3 0.04 0.06 -0.01 -0.04 1.41 1.45 3kk1A1 ALA 446 H 0.02 0.23 0.15 -0.55 8.40 8.26 3kk1A1 ALA 446 HA 0.01 0.29 0.77 -0.75 4.34 4.66 3kk1A1 ALA 446 HB3 0.01 -0.00 -0.41 -0.04 1.41 0.97 3kk1A1 ASN 447 H 0.01 0.89 0.17 -0.55 8.53 9.05 3kk1A1 ASN 447 HA 0.01 0.17 0.79 -0.75 4.76 4.97 3kk1A1 ASN 447 HB2 0.01 0.18 0.10 -0.04 2.88 3.12 3kk1A1 ASN 447 HB3 0.01 -0.19 0.29 -0.04 2.79 2.85 3kk1A1 ASN 447 HD21 0.00 0.03 0.05 -0.04 7.03 7.07 3kk1A1 ASN 447 HD22 0.00 0.10 0.04 -0.04 7.74 7.84 3kk1A1 ARG 448 H 0.00 0.27 0.16 -0.55 8.46 8.34 3kk1A1 ARG 448 HA 0.00 0.05 0.18 -0.75 4.34 3.82 3kk1A1 ARG 448 HB2 -0.00 0.08 0.03 -0.04 1.90 1.97 3kk1A1 ARG 448 HB3 -0.00 -0.03 0.12 -0.04 1.80 1.85 3kk1A1 ARG 448 HG2 0.00 -0.10 0.21 -0.04 1.67 1.74 3kk1A1 ARG 448 HG3 -0.00 0.05 0.03 -0.04 1.67 1.70 3kk1A1 ARG 448 HD2 0.00 -0.03 0.09 -0.04 3.22 3.24 3kk1A1 ARG 448 HD3 -0.00 0.03 0.07 -0.04 3.22 3.28 3kk1A1 GLU 449 H 0.00 -0.03 -0.39 -0.55 8.60 7.63 3kk1A1 GLU 449 HA 0.00 0.14 0.52 -0.75 4.29 4.20 3kk1A1 GLU 449 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 3kk1A1 GLU 449 HB3 0.00 -0.13 0.16 -0.04 1.99 1.98 3kk1A1 GLU 449 HG2 0.00 0.01 0.01 -0.04 2.34 2.31 3kk1A1 GLU 449 HG3 0.00 0.06 -0.05 -0.04 2.34 2.31 3kk1A1 THR 450 H 0.00 0.01 0.05 -0.55 8.28 7.80 3kk1A1 THR 450 HA 0.00 0.12 0.32 -0.75 4.39 4.08 3kk1A1 THR 450 HB 0.00 0.05 0.11 -0.04 4.32 4.44 3kk1A1 THR 450 HG23 0.00 0.01 0.08 -0.04 1.22 1.27 3kk1A1 LYS 451 H 0.00 0.66 -0.24 -0.55 8.42 8.29 3kk1A1 LYS 451 HA 0.00 0.09 0.21 -0.75 4.32 3.86 3kk1A1 LYS 451 HB2 0.00 0.39 0.07 -0.04 1.87 2.29 3kk1A1 LYS 451 HB3 0.01 -0.29 0.33 -0.04 1.79 1.80 3kk1A1 LYS 451 HG2 0.00 -0.01 0.01 -0.04 1.46 1.42 3kk1A1 LYS 451 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 3kk1A1 LYS 451 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 3kk1A1 LYS 451 HD3 0.00 0.17 -0.15 -0.04 1.68 1.66 3kk1A1 LYS 451 HE2 0.00 -0.04 0.01 -0.04 2.99 2.91 3kk1A1 LYS 451 HE3 -0.00 -0.08 0.01 -0.04 2.99 2.88 3kk1A1 LEU 452 H 0.01 0.02 -0.16 -0.55 8.37 7.69 3kk1A1 LEU 452 HA 0.01 0.13 0.80 -0.75 4.35 4.54 3kk1A1 LEU 452 HB2 0.01 -0.09 0.09 -0.04 1.64 1.61 3kk1A1 LEU 452 HB3 0.01 0.11 0.05 -0.04 1.64 1.76 3kk1A1 LEU 452 HG 0.01 0.07 0.06 -0.04 1.64 1.73 3kk1A1 LEU 452 HD13 0.01 0.02 -0.16 -0.04 0.93 0.75 3kk1A1 LEU 452 HD23 0.00 -0.00 0.02 -0.04 0.89 0.86 3kk1A1 GLY 453 H 0.01 0.62 0.36 -0.55 8.43 8.87 3kk1A1 GLY 453 HA2 0.01 0.18 1.01 -0.51 4.01 4.70 3kk1A1 GLY 453 HA3 0.02 -0.07 0.22 -0.51 4.01 3.67 3kk1A1 LYS 454 H 0.02 0.59 0.37 -0.55 8.42 8.84 3kk1A1 LYS 454 HA 0.01 0.27 0.75 -0.75 4.32 4.59 3kk1A1 LYS 454 HB2 0.01 0.10 0.11 -0.04 1.87 2.05 3kk1A1 LYS 454 HB3 0.01 -0.07 0.07 -0.04 1.79 1.75 3kk1A1 LYS 454 HG2 -0.00 0.03 -0.04 -0.04 1.46 1.40 3kk1A1 LYS 454 HG3 0.00 -0.00 -0.06 -0.04 1.46 1.36 3kk1A1 LYS 454 HD2 0.01 0.14 -0.10 -0.04 1.69 1.69 3kk1A1 LYS 454 HD3 0.01 -0.05 -0.15 -0.04 1.68 1.45 3kk1A1 LYS 454 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 3kk1A1 LYS 454 HE3 0.00 -0.01 -0.07 -0.04 2.99 2.87 3kk1A1 ALA 455 H 0.02 0.72 0.39 -0.55 8.40 8.98 3kk1A1 ALA 455 HA 0.05 0.20 1.08 -0.75 4.34 4.91 3kk1A1 ALA 455 HB3 0.07 -0.03 0.05 -0.04 1.41 1.45 3kk1A1 GLY 456 H 0.06 0.41 0.38 -0.55 8.43 8.74 3kk1A1 GLY 456 HA2 -0.07 -0.01 0.38 -0.51 4.01 3.80 3kk1A1 GLY 456 HA3 -0.06 0.17 0.63 -0.51 4.01 4.24 3kk1A1 TYR 457 H -0.41 0.41 0.35 -0.55 8.29 8.08 3kk1A1 TYR 457 HA 0.08 0.24 0.97 -0.75 4.56 5.10 3kk1A1 TYR 457 HB2 0.15 -0.00 -0.07 -0.04 3.06 3.10 3kk1A1 TYR 457 HB3 0.19 -0.02 -0.17 -0.04 2.98 2.94 3kk1A1 TYR 457 HD2 0.03 -0.01 -0.43 -0.04 7.15 6.70 3kk1A1 TYR 457 HE2 0.04 0.02 -0.28 -0.04 6.85 6.60 3kk1A1 VAL 458 H 0.22 0.54 0.33 -0.55 8.24 8.78 3kk1A1 VAL 458 HA 0.09 0.26 0.76 -0.75 4.13 4.49 3kk1A1 VAL 458 HB 0.07 -0.05 0.06 -0.04 2.12 2.16 3kk1A1 VAL 458 HG13 0.04 -0.03 -0.16 -0.04 0.97 0.79 3kk1A1 VAL 458 HG23 0.00 0.03 0.00 -0.04 0.95 0.95 3kk1A1 THR 459 H -0.03 0.68 0.26 -0.55 8.28 8.64 3kk1A1 THR 459 HA -0.14 0.37 1.29 -0.75 4.39 5.16 3kk1A1 THR 459 HB -0.50 0.01 0.05 -0.04 4.32 3.83 3kk1A1 THR 459 HG23 -1.07 0.04 -0.23 -0.04 1.22 -0.08 3kk1A1 ASN 460 H -0.01 0.47 0.36 -0.55 8.53 8.80 3kk1A1 ASN 460 HA 0.04 0.08 0.39 -0.75 4.76 4.51 3kk1A1 ASN 460 HB2 0.04 0.05 0.15 -0.04 2.88 3.08 3kk1A1 ASN 460 HB3 0.12 0.02 0.20 -0.04 2.79 3.09 3kk1A1 ASN 460 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 3kk1A1 ASN 460 HD22 0.02 0.05 -0.05 -0.04 7.74 7.72 3kk1A1 ARG 461 H -0.07 -0.01 -0.38 -0.55 8.46 7.45 3kk1A1 ARG 461 HA -0.01 0.21 0.75 -0.75 4.34 4.53 3kk1A1 ARG 461 HB2 -0.06 -0.05 0.04 -0.04 1.90 1.79 3kk1A1 ARG 461 HB3 -0.02 0.07 0.16 -0.04 1.80 1.97 3kk1A1 ARG 461 HG2 -0.01 0.08 0.01 -0.04 1.67 1.71 3kk1A1 ARG 461 HG3 -0.02 -0.14 -0.02 -0.04 1.67 1.45 3kk1A1 ARG 461 HD2 -0.00 -0.01 0.03 -0.04 3.22 3.19 3kk1A1 ARG 461 HD3 0.00 0.06 0.02 -0.04 3.22 3.26 3kk1A1 GLY 462 H -0.04 0.58 -0.25 -0.55 8.43 8.17 3kk1A1 GLY 462 HA2 -0.02 0.02 0.26 -0.51 4.01 3.77 3kk1A1 GLY 462 HA3 -0.01 0.15 0.42 -0.51 4.01 4.06 3kk1A1 ARG 463 H -0.05 -0.05 -0.21 -0.55 8.46 7.60 3kk1A1 ARG 463 HA 0.02 0.15 0.54 -0.75 4.34 4.29 3kk1A1 ARG 463 HB2 -0.05 -0.11 -0.01 -0.04 1.90 1.68 3kk1A1 ARG 463 HB3 0.12 0.05 -0.02 -0.04 1.80 1.91 3kk1A1 ARG 463 HG2 0.03 0.06 -0.02 -0.04 1.67 1.69 3kk1A1 ARG 463 HG3 -0.01 0.00 -0.11 -0.04 1.67 1.50 3kk1A1 ARG 463 HD2 0.01 0.03 -0.03 -0.04 3.22 3.20 3kk1A1 ARG 463 HD3 -0.07 -0.11 -0.05 -0.04 3.22 2.96 3kk1A1 GLN 464 H 0.02 0.29 0.20 -0.55 8.47 8.43 3kk1A1 GLN 464 HA 0.03 0.07 0.32 -0.75 4.36 4.03 3kk1A1 GLN 464 HB2 -0.04 0.11 0.18 -0.04 2.15 2.36 3kk1A1 GLN 464 HB3 -0.00 0.03 -0.03 -0.04 2.02 1.98 3kk1A1 GLN 464 HG2 -0.02 -0.00 0.02 -0.04 2.40 2.36 3kk1A1 GLN 464 HG3 -0.05 -0.01 -0.13 -0.04 2.39 2.16 3kk1A1 GLN 464 HE21 -0.02 -0.03 -0.06 -0.04 6.97 6.83 3kk1A1 GLN 464 HE22 -0.01 0.04 -0.08 -0.04 7.69 7.60 3kk1A1 LYS 465 H -0.55 0.46 0.28 -0.55 8.42 8.06 3kk1A1 LYS 465 HA -0.20 0.17 0.88 -0.75 4.32 4.42 3kk1A1 LYS 465 HB2 -0.46 0.01 -0.17 -0.04 1.87 1.22 3kk1A1 LYS 465 HB3 -1.16 -0.10 0.01 -0.04 1.79 0.49 3kk1A1 LYS 465 HG2 -0.16 0.01 -0.11 -0.04 1.46 1.17 3kk1A1 LYS 465 HG3 -0.10 0.05 0.03 -0.04 1.46 1.40 3kk1A1 LYS 465 HD2 0.03 -0.01 -0.10 -0.04 1.69 1.57 3kk1A1 LYS 465 HD3 -0.03 -0.03 -0.12 -0.04 1.68 1.46 3kk1A1 LYS 465 HE2 0.06 0.02 -0.06 -0.04 2.99 2.97 3kk1A1 LYS 465 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 3kk1A1 VAL 466 H -0.12 0.27 0.18 -0.55 8.24 8.02 3kk1A1 VAL 466 HA -0.10 0.17 0.97 -0.75 4.13 4.42 3kk1A1 VAL 466 HB -0.05 -0.03 0.06 -0.04 2.12 2.06 3kk1A1 VAL 466 HG13 -0.02 0.00 -0.22 -0.04 0.97 0.69 3kk1A1 VAL 466 HG23 -0.06 0.01 -0.29 -0.04 0.95 0.57 3kk1A1 VAL 467 H -0.03 1.08 0.40 -0.55 8.24 9.15 3kk1A1 VAL 467 HA -0.01 0.18 1.10 -0.75 4.13 4.64 3kk1A1 VAL 467 HB 0.02 -0.05 0.08 -0.04 2.12 2.13 3kk1A1 VAL 467 HG13 0.03 -0.01 -0.25 -0.04 0.97 0.70 3kk1A1 VAL 467 HG23 -0.00 -0.01 -0.15 -0.04 0.95 0.75 3kk1A1 THR 468 H 0.00 0.17 0.17 -0.55 8.28 8.07 3kk1A1 THR 468 HA 0.01 0.25 0.90 -0.75 4.39 4.79 3kk1A1 THR 468 HB 0.01 0.07 0.13 -0.04 4.32 4.48 3kk1A1 THR 468 HG23 -0.00 0.01 0.06 -0.04 1.22 1.25 3kk1A1 LEU 469 H 0.02 0.25 0.06 -0.55 8.37 8.15 3kk1A1 LEU 469 HA 0.02 0.22 0.85 -0.75 4.35 4.69 3kk1A1 LEU 469 HB2 0.02 -0.11 -0.13 -0.04 1.64 1.38 3kk1A1 LEU 469 HB3 0.02 0.04 0.00 -0.04 1.64 1.67 3kk1A1 LEU 469 HG 0.04 0.11 -0.34 -0.04 1.64 1.40 3kk1A1 LEU 469 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.77 3kk1A1 LEU 469 HD23 0.05 -0.02 -0.13 -0.04 0.89 0.75 3kk1A1 THR 470 H 0.02 0.26 0.13 -0.55 8.28 8.14 3kk1A1 THR 470 HA 0.01 0.11 0.96 -0.75 4.39 4.72 3kk1A1 THR 470 HB 0.01 0.01 -0.09 -0.04 4.32 4.21 3kk1A1 THR 470 HG23 0.01 0.01 -0.07 -0.04 1.22 1.12 3kk1A1 ASP 471 H 0.01 0.28 0.09 -0.55 8.40 8.23 3kk1A1 ASP 471 HA 0.01 0.06 0.41 -0.75 4.63 4.34 3kk1A1 ASP 471 HB2 0.01 -0.08 -0.54 -0.04 2.71 2.06 3kk1A1 ASP 471 HB3 0.01 0.03 0.32 -0.04 2.70 3.02 3kk1A1 THR 472 H 0.01 0.58 0.09 -0.55 8.28 8.41 3kk1A1 THR 472 HA 0.01 0.24 0.83 -0.75 4.39 4.71 3kk1A1 THR 472 HB 0.02 0.07 -0.39 -0.04 4.32 3.98 3kk1A1 THR 472 HG23 0.01 0.02 -0.39 -0.04 1.22 0.82 3kk1A1 THR 473 H 0.01 0.16 0.11 -0.55 8.28 8.01 3kk1A1 THR 473 HA -0.01 0.28 0.74 -0.75 4.39 4.65 3kk1A1 THR 473 HB -0.04 0.02 0.08 -0.04 4.32 4.34 3kk1A1 THR 473 HG23 -0.01 0.08 -0.27 -0.04 1.22 0.98 3kk1A1 ASN 474 H -0.02 0.28 0.10 -0.55 8.53 8.34 3kk1A1 ASN 474 HA 0.01 0.11 0.32 -0.75 4.76 4.44 3kk1A1 ASN 474 HB2 -0.03 -0.01 0.17 -0.04 2.88 2.97 3kk1A1 ASN 474 HB3 0.00 0.05 -0.01 -0.04 2.79 2.79 3kk1A1 ASN 474 HD21 0.03 0.07 0.16 -0.04 7.03 7.25 3kk1A1 ASN 474 HD22 0.03 0.07 0.09 -0.04 7.74 7.90 3kk1A1 GLN 475 H -0.12 0.16 -0.12 -0.55 8.47 7.85 3kk1A1 GLN 475 HA -0.10 0.05 0.22 -0.75 4.36 3.78 3kk1A1 GLN 475 HB2 -0.38 0.03 -0.02 -0.04 2.15 1.75 3kk1A1 GLN 475 HB3 -1.34 0.04 -0.01 -0.04 2.02 0.67 3kk1A1 GLN 475 HG2 -0.74 0.11 0.01 -0.04 2.40 1.73 3kk1A1 GLN 475 HG3 -0.43 -0.01 0.02 -0.04 2.39 1.93 3kk1A1 GLN 475 HE21 -0.07 0.04 0.07 -0.04 6.97 6.96 3kk1A1 GLN 475 HE22 -0.11 0.05 0.03 -0.04 7.69 7.62 3kk1A1 LYS 476 H -0.03 0.04 -0.47 -0.55 8.42 7.40 3kk1A1 LYS 476 HA 0.06 0.07 0.43 -0.75 4.32 4.14 3kk1A1 LYS 476 HB2 0.01 -0.13 0.13 -0.04 1.87 1.84 3kk1A1 LYS 476 HB3 0.03 0.08 -0.07 -0.04 1.79 1.79 3kk1A1 LYS 476 HG2 0.03 0.02 -0.01 -0.04 1.46 1.47 3kk1A1 LYS 476 HG3 0.02 -0.05 -0.04 -0.04 1.46 1.35 3kk1A1 LYS 476 HD2 0.00 -0.09 -0.02 -0.04 1.69 1.55 3kk1A1 LYS 476 HD3 0.01 0.12 0.01 -0.04 1.68 1.78 3kk1A1 LYS 476 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.94 3kk1A1 LYS 476 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 3kk1A1 THR 477 H 0.02 0.75 -0.03 -0.55 8.28 8.47 3kk1A1 THR 477 HA 0.05 0.03 0.23 -0.75 4.39 3.95 3kk1A1 THR 477 HB 0.04 0.10 -0.08 -0.04 4.32 4.34 3kk1A1 THR 477 HG23 0.02 0.13 -0.19 -0.04 1.22 1.14 3kk1A1 GLU 478 H 0.06 0.40 -0.60 -0.55 8.60 7.91 3kk1A1 GLU 478 HA 0.08 0.00 0.34 -0.75 4.29 3.96 3kk1A1 GLU 478 HB2 0.07 0.21 0.07 -0.04 2.09 2.40 3kk1A1 GLU 478 HB3 0.14 0.02 0.04 -0.04 1.99 2.14 3kk1A1 GLU 478 HG2 0.13 -0.12 0.02 -0.04 2.34 2.33 3kk1A1 GLU 478 HG3 0.09 -0.03 0.09 -0.04 2.34 2.46 3kk1A1 LEU 479 H 0.12 0.54 -0.01 -0.55 8.37 8.48 3kk1A1 LEU 479 HA 0.10 0.03 0.59 -0.75 4.35 4.31 3kk1A1 LEU 479 HB2 0.12 0.06 0.19 -0.04 1.64 1.97 3kk1A1 LEU 479 HB3 0.06 -0.02 -0.11 -0.04 1.64 1.53 3kk1A1 LEU 479 HG 0.29 -0.01 0.00 -0.04 1.64 1.88 3kk1A1 LEU 479 HD13 0.16 -0.02 -0.10 -0.04 0.93 0.92 3kk1A1 LEU 479 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.82 3kk1A1 GLN 480 H 0.08 0.90 -0.09 -0.55 8.47 8.82 3kk1A1 GLN 480 HA 0.14 0.02 0.37 -0.75 4.36 4.14 3kk1A1 GLN 480 HB2 0.08 0.14 0.10 -0.04 2.15 2.43 3kk1A1 GLN 480 HB3 0.11 -0.01 -0.07 -0.04 2.02 2.00 3kk1A1 GLN 480 HG2 0.05 0.01 -0.04 -0.04 2.40 2.38 3kk1A1 GLN 480 HG3 0.05 -0.08 -0.17 -0.04 2.39 2.15 3kk1A1 GLN 480 HE21 0.02 0.04 -0.05 -0.04 6.97 6.94 3kk1A1 GLN 480 HE22 0.02 -0.06 -0.06 -0.04 7.69 7.54 3kk1A1 ALA 481 H 0.10 0.33 -0.45 -0.55 8.40 7.83 3kk1A1 ALA 481 HA 0.14 0.03 0.34 -0.75 4.34 4.09 3kk1A1 ALA 481 HB3 0.11 0.06 0.07 -0.04 1.41 1.60 3kk1A1 ILE 482 H 0.10 0.38 -0.08 -0.55 8.25 8.10 3kk1A1 ILE 482 HA 0.05 0.01 0.43 -0.75 4.18 3.91 3kk1A1 ILE 482 HB 0.07 0.14 0.09 -0.04 1.89 2.15 3kk1A1 ILE 482 HG12 0.04 -0.01 -0.02 -0.04 1.49 1.46 3kk1A1 ILE 482 HG13 0.07 0.03 0.09 -0.04 1.21 1.37 3kk1A1 ILE 482 HG23 0.02 0.01 -0.17 -0.04 0.93 0.75 3kk1A1 ILE 482 HD13 0.05 -0.02 -0.06 -0.04 0.88 0.80 3kk1A1 TYR 483 H 0.19 0.34 -0.61 -0.55 8.29 7.66 3kk1A1 TYR 483 HA -0.02 0.04 0.27 -0.75 4.56 4.10 3kk1A1 TYR 483 HB2 0.01 -0.03 -0.00 -0.04 3.06 3.00 3kk1A1 TYR 483 HB3 0.03 0.16 0.09 -0.04 2.98 3.21 3kk1A1 TYR 483 HD2 0.00 0.00 -0.11 -0.04 7.15 7.01 3kk1A1 TYR 483 HE2 -0.00 0.04 -0.15 -0.04 6.85 6.70 3kk1A1 LEU 484 H 0.13 0.40 -0.17 -0.55 8.37 8.19 3kk1A1 LEU 484 HA -0.07 0.05 0.47 -0.75 4.35 4.05 3kk1A1 LEU 484 HB2 0.19 0.06 0.13 -0.04 1.64 1.99 3kk1A1 LEU 484 HB3 0.43 -0.05 -0.15 -0.04 1.64 1.83 3kk1A1 LEU 484 HG 0.10 0.03 -0.07 -0.04 1.64 1.66 3kk1A1 LEU 484 HD13 0.03 -0.04 -0.21 -0.04 0.93 0.67 3kk1A1 LEU 484 HD23 0.07 0.00 -0.05 -0.04 0.89 0.88 3kk1A1 ALA 485 H 0.05 0.53 -0.20 -0.55 8.40 8.23 3kk1A1 ALA 485 HA -0.43 -0.02 0.19 -0.75 4.34 3.33 3kk1A1 ALA 485 HB3 -0.22 0.00 -0.01 -0.04 1.41 1.15 3kk1A1 LEU 486 H -0.17 0.52 -0.19 -0.55 8.37 7.99 3kk1A1 LEU 486 HA -0.26 0.04 0.31 -0.75 4.35 3.69 3kk1A1 LEU 486 HB2 -0.10 0.02 0.03 -0.04 1.64 1.55 3kk1A1 LEU 486 HB3 -0.11 0.03 -0.11 -0.04 1.64 1.42 3kk1A1 LEU 486 HG -0.08 0.09 -0.02 -0.04 1.64 1.59 3kk1A1 LEU 486 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.72 3kk1A1 LEU 486 HD23 -0.13 -0.01 -0.14 -0.04 0.89 0.57 3kk1A1 GLN 487 H -0.26 0.38 -0.36 -0.55 8.47 7.68 3kk1A1 GLN 487 HA -0.18 0.01 0.32 -0.75 4.36 3.76 3kk1A1 GLN 487 HB2 -0.31 0.12 0.22 -0.04 2.15 2.14 3kk1A1 GLN 487 HB3 -0.14 -0.06 -0.06 -0.04 2.02 1.72 3kk1A1 GLN 487 HG2 -0.19 -0.04 0.02 -0.04 2.40 2.15 3kk1A1 GLN 487 HG3 -0.47 -0.02 0.02 -0.04 2.39 1.88 3kk1A1 GLN 487 HE21 -0.06 -0.07 -0.06 -0.04 6.97 6.74 3kk1A1 GLN 487 HE22 -0.11 -0.00 -0.04 -0.04 7.69 7.50 3kk1A1 ASP 488 H -0.17 0.37 -0.38 -0.55 8.40 7.67 3kk1A1 ASP 488 HA -0.01 0.15 0.60 -0.75 4.63 4.61 3kk1A1 ASP 488 HB2 0.02 -0.01 -0.03 -0.04 2.71 2.65 3kk1A1 ASP 488 HB3 0.13 -0.10 0.08 -0.04 2.70 2.78 3kk1A1 SER 489 H -0.22 0.39 -0.32 -0.55 8.46 7.76 3kk1A1 SER 489 HA -0.00 -0.01 0.85 -0.75 4.49 4.57 3kk1A1 SER 489 HB2 -0.26 -0.06 0.04 -0.04 3.95 3.64 3kk1A1 SER 489 HB3 -1.00 -0.13 -0.01 -0.04 3.93 2.75 3kk1A1 GLY 490 H -0.01 0.00 0.16 -0.55 8.43 8.04 3kk1A1 GLY 490 HA2 -0.02 0.14 0.46 -0.51 4.01 4.09 3kk1A1 GLY 490 HA3 -0.00 -0.09 0.45 -0.51 4.01 3.86 3kk1A1 LEU 491 H -0.01 0.07 0.19 -0.55 8.37 8.08 3kk1A1 LEU 491 HA -0.02 0.22 0.58 -0.75 4.35 4.37 3kk1A1 LEU 491 HB2 -0.00 -0.06 0.19 -0.04 1.64 1.74 3kk1A1 LEU 491 HB3 0.00 -0.04 0.08 -0.04 1.64 1.64 3kk1A1 LEU 491 HG 0.00 0.12 0.11 -0.04 1.64 1.83 3kk1A1 LEU 491 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 3kk1A1 LEU 491 HD23 0.00 -0.01 0.05 -0.04 0.89 0.89 3kk1A1 GLU 492 H -0.01 0.05 -0.06 -0.55 8.60 8.04 3kk1A1 GLU 492 HA -0.00 0.36 1.02 -0.75 4.29 4.91 3kk1A1 GLU 492 HB2 0.01 -0.03 -0.04 -0.04 2.09 1.99 3kk1A1 GLU 492 HB3 0.01 0.01 0.01 -0.04 1.99 1.98 3kk1A1 GLU 492 HG2 0.01 -0.05 -0.42 -0.04 2.34 1.83 3kk1A1 GLU 492 HG3 0.01 -0.02 -0.02 -0.04 2.34 2.26 3kk1A1 VAL 493 H 0.00 0.41 0.13 -0.55 8.24 8.23 3kk1A1 VAL 493 HA 0.00 0.05 0.62 -0.75 4.13 4.05 3kk1A1 VAL 493 HB -0.16 0.13 -0.31 -0.04 2.12 1.74 3kk1A1 VAL 493 HG13 -0.11 0.01 -0.11 -0.04 0.97 0.72 3kk1A1 VAL 493 HG23 -0.35 -0.01 -0.21 -0.04 0.95 0.35 3kk1A1 ASN 494 H 0.06 0.55 0.17 -0.55 8.53 8.76 3kk1A1 ASN 494 HA 0.13 0.16 1.03 -0.75 4.76 5.32 3kk1A1 ASN 494 HB2 0.05 -0.06 0.14 -0.04 2.88 2.97 3kk1A1 ASN 494 HB3 0.11 0.02 0.02 -0.04 2.79 2.90 3kk1A1 ASN 494 HD21 -0.01 0.34 0.05 -0.04 7.03 7.36 3kk1A1 ASN 494 HD22 0.02 0.12 -0.09 -0.04 7.74 7.75 3kk1A1 ILE 495 H 0.02 0.81 0.35 -0.55 8.25 8.88 3kk1A1 ILE 495 HA -0.01 0.24 1.10 -0.75 4.18 4.77 3kk1A1 ILE 495 HB -0.04 -0.02 0.08 -0.04 1.89 1.86 3kk1A1 ILE 495 HG12 -0.17 0.03 -0.14 -0.04 1.49 1.17 3kk1A1 ILE 495 HG13 -0.11 -0.04 -0.49 -0.04 1.21 0.53 3kk1A1 ILE 495 HG23 0.00 -0.03 -0.14 -0.04 0.93 0.72 3kk1A1 ILE 495 HD13 -0.14 0.00 -0.14 -0.04 0.88 0.57 3kk1A1 VAL 496 H -0.12 0.83 0.40 -0.55 8.24 8.79 3kk1A1 VAL 496 HA -0.05 0.25 1.00 -0.75 4.13 4.57 3kk1A1 VAL 496 HB -0.36 -0.07 0.14 -0.04 2.12 1.79 3kk1A1 VAL 496 HG13 0.03 -0.00 -0.27 -0.04 0.97 0.69 3kk1A1 VAL 496 HG23 -0.19 -0.00 -0.17 -0.04 0.95 0.54 3kk1A1 THR 497 H 0.01 0.71 0.34 -0.55 8.28 8.79 3kk1A1 THR 497 HA 0.03 0.21 0.90 -0.75 4.39 4.79 3kk1A1 THR 497 HB 0.06 0.06 -0.03 -0.04 4.32 4.37 3kk1A1 THR 497 HG23 0.18 0.06 -0.08 -0.04 1.22 1.34 3kk1A1 ASP 498 H 0.01 0.16 0.19 -0.55 8.40 8.21 3kk1A1 ASP 498 HA -0.52 0.34 1.04 -0.75 4.63 4.74 3kk1A1 ASP 498 HB2 -0.21 -0.01 0.19 -0.04 2.71 2.64 3kk1A1 ASP 498 HB3 -0.21 0.03 -0.01 -0.04 2.70 2.47 3kk1A1 SER 499 H 0.20 0.09 -0.05 -0.55 8.46 8.16 3kk1A1 SER 499 HA 0.26 0.22 0.87 -0.75 4.49 5.08 3kk1A1 SER 499 HB2 0.15 0.10 0.03 -0.04 3.95 4.18 3kk1A1 SER 499 HB3 0.16 0.05 0.14 -0.04 3.93 4.24 3kk1A1 GLN 500 H 0.19 0.27 0.18 -0.55 8.47 8.55 3kk1A1 GLN 500 HA -0.19 0.14 0.35 -0.75 4.36 3.91 3kk1A1 GLN 500 HB2 -0.04 -0.06 0.12 -0.04 2.15 2.13 3kk1A1 GLN 500 HB3 -0.21 0.09 -0.01 -0.04 2.02 1.84 3kk1A1 GLN 500 HG2 -0.81 0.06 -0.03 -0.04 2.40 1.58 3kk1A1 GLN 500 HG3 -0.07 0.00 0.07 -0.04 2.39 2.35 3kk1A1 GLN 500 HE21 -0.20 0.05 -0.01 -0.04 6.97 6.76 3kk1A1 GLN 500 HE22 -0.29 -0.00 -0.03 -0.04 7.69 7.33 3kk1A1 TYR 501 H 0.18 0.09 -0.05 -0.55 8.29 7.95 3kk1A1 TYR 501 HA 0.01 0.13 0.36 -0.75 4.56 4.30 3kk1A1 TYR 501 HB2 0.03 0.05 0.09 -0.04 3.06 3.19 3kk1A1 TYR 501 HB3 0.04 -0.11 0.03 -0.04 2.98 2.90 3kk1A1 TYR 501 HD2 0.04 0.01 -0.06 -0.04 7.15 7.10 3kk1A1 TYR 501 HE2 0.06 0.05 -0.09 -0.04 6.85 6.83 3kk1A1 ALA 502 H 0.18 0.04 -0.42 -0.55 8.40 7.64 3kk1A1 ALA 502 HA -0.17 0.06 0.30 -0.75 4.34 3.77 3kk1A1 ALA 502 HB3 0.11 0.02 -0.01 -0.04 1.41 1.49 3kk1A1 LEU 503 H 0.04 0.51 -0.01 -0.55 8.37 8.36 3kk1A1 LEU 503 HA 0.01 0.03 0.35 -0.75 4.35 3.98 3kk1A1 LEU 503 HB2 0.08 -0.03 -0.01 -0.04 1.64 1.63 3kk1A1 LEU 503 HB3 -0.05 0.02 0.12 -0.04 1.64 1.69 3kk1A1 LEU 503 HG -0.16 0.05 -0.36 -0.04 1.64 1.13 3kk1A1 LEU 503 HD13 -0.03 0.00 -0.07 -0.04 0.93 0.79 3kk1A1 LEU 503 HD23 -0.18 -0.01 -0.11 -0.04 0.89 0.55 3kk1A1 GLY 504 H -0.10 0.72 -0.30 -0.55 8.43 8.20 3kk1A1 GLY 504 HA2 -0.16 0.05 0.34 -0.51 4.01 3.73 3kk1A1 GLY 504 HA3 -0.11 0.02 0.23 -0.51 4.01 3.65 3kk1A1 ILE 505 H -0.16 0.42 -0.04 -0.55 8.25 7.91 3kk1A1 ILE 505 HA 0.04 0.04 0.49 -0.75 4.18 3.99 3kk1A1 ILE 505 HB -0.26 0.05 0.15 -0.04 1.89 1.80 3kk1A1 ILE 505 HG12 -0.09 -0.04 0.01 -0.04 1.49 1.33 3kk1A1 ILE 505 HG13 -0.36 0.12 0.08 -0.04 1.21 1.00 3kk1A1 ILE 505 HG23 -0.34 -0.02 -0.18 -0.04 0.93 0.35 3kk1A1 ILE 505 HD13 -0.69 -0.05 -0.07 -0.04 0.88 0.03 3kk1A1 ILE 506 H -0.01 0.55 -0.14 -0.55 8.25 8.09 3kk1A1 ILE 506 HA 0.09 0.06 0.18 -0.75 4.18 3.75 3kk1A1 ILE 506 HB 0.03 0.02 0.04 -0.04 1.89 1.95 3kk1A1 ILE 506 HG12 -0.00 0.01 -0.09 -0.04 1.49 1.36 3kk1A1 ILE 506 HG13 -0.04 0.00 -0.01 -0.04 1.21 1.13 3kk1A1 ILE 506 HG23 0.09 0.01 -0.17 -0.04 0.93 0.82 3kk1A1 ILE 506 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.70 3kk1A1 GLN 507 H 0.11 0.63 -0.07 -0.55 8.47 8.59 3kk1A1 GLN 507 HA 0.17 -0.01 0.37 -0.75 4.36 4.14 3kk1A1 GLN 507 HB2 0.15 0.12 0.15 -0.04 2.15 2.54 3kk1A1 GLN 507 HB3 0.53 -0.01 -0.05 -0.04 2.02 2.45 3kk1A1 GLN 507 HG2 0.05 -0.07 0.07 -0.04 2.40 2.41 3kk1A1 GLN 507 HG3 -0.05 -0.05 -0.02 -0.04 2.39 2.23 3kk1A1 GLN 507 HE21 0.13 0.04 0.02 -0.04 6.97 7.12 3kk1A1 GLN 507 HE22 0.34 0.02 0.02 -0.04 7.69 8.03 3kk1A1 ALA 508 H 0.33 0.29 -0.57 -0.55 8.40 7.91 3kk1A1 ALA 508 HA 0.09 0.09 0.38 -0.75 4.34 4.14 3kk1A1 ALA 508 HB3 0.33 -0.00 0.05 -0.04 1.41 1.75 3kk1A1 GLN 509 H 0.19 0.46 -0.48 -0.55 8.47 8.09 3kk1A1 GLN 509 HA 0.01 0.08 0.24 -0.75 4.36 3.94 3kk1A1 GLN 509 HB2 0.22 0.07 -0.35 -0.04 2.15 2.04 3kk1A1 GLN 509 HB3 -0.21 -0.11 0.12 -0.04 2.02 1.79 3kk1A1 GLN 509 HG2 -0.13 -0.02 -0.02 -0.04 2.40 2.18 3kk1A1 GLN 509 HG3 0.10 0.27 -0.11 -0.04 2.39 2.61 3kk1A1 GLN 509 HE21 0.11 -0.05 -0.00 -0.04 6.97 6.99 3kk1A1 GLN 509 HE22 0.07 0.12 -0.02 -0.04 7.69 7.83 3kk1A1 PRO 510 HA 0.03 -0.04 0.22 -0.51 4.44 4.14 3kk1A1 PRO 510 HB2 0.07 0.00 -0.09 -0.04 2.28 2.22 3kk1A1 PRO 510 HB3 0.11 -0.06 -0.03 -0.04 2.02 2.00 3kk1A1 PRO 510 HG2 0.11 0.00 -0.08 -0.04 2.03 2.02 3kk1A1 PRO 510 HG3 0.03 -0.01 -0.12 -0.04 2.03 1.88 3kk1A1 PRO 510 HD2 0.24 0.12 0.12 -0.04 3.68 4.11 3kk1A1 PRO 510 HD3 0.15 0.24 -0.16 -0.04 3.65 3.84 3kk1A1 ASP 511 H -0.03 0.44 0.50 -0.55 8.40 8.76 3kk1A1 ASP 511 HA -0.06 0.23 0.79 -0.75 4.63 4.84 3kk1A1 ASP 511 HB2 -0.71 0.03 0.20 -0.04 2.71 2.19 3kk1A1 ASP 511 HB3 -0.15 0.03 0.09 -0.04 2.70 2.62 3kk1A1 GLN 512 H -0.04 0.54 0.42 -0.55 8.47 8.85 3kk1A1 GLN 512 HA -0.07 0.18 0.61 -0.75 4.36 4.32 3kk1A1 GLN 512 HB2 -0.03 -0.01 -0.18 -0.04 2.15 1.90 3kk1A1 GLN 512 HB3 -0.06 0.02 0.06 -0.04 2.02 2.00 3kk1A1 GLN 512 HG2 -0.14 0.08 -0.19 -0.04 2.40 2.12 3kk1A1 GLN 512 HG3 -0.10 -0.16 -0.31 -0.04 2.39 1.77 3kk1A1 GLN 512 HE21 0.07 0.04 -0.20 -0.04 6.97 6.84 3kk1A1 GLN 512 HE22 -0.01 -0.07 -0.17 -0.04 7.69 7.39 3kk1A1 SER 513 H -0.00 0.33 0.13 -0.55 8.46 8.37 3kk1A1 SER 513 HA 0.10 0.29 0.79 -0.75 4.49 4.92 3kk1A1 SER 513 HB2 0.32 0.08 -0.03 -0.04 3.95 4.27 3kk1A1 SER 513 HB3 0.08 0.02 -0.19 -0.04 3.93 3.80 3kk1A1 GLU 514 H -0.02 0.66 0.29 -0.55 8.60 8.98 3kk1A1 GLU 514 HA -0.00 0.13 0.61 -0.75 4.29 4.27 3kk1A1 GLU 514 HB2 -0.06 -0.02 0.18 -0.04 2.09 2.15 3kk1A1 GLU 514 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.96 3kk1A1 GLU 514 HG2 -0.02 0.01 0.04 -0.04 2.34 2.33 3kk1A1 GLU 514 HG3 -0.03 0.03 0.01 -0.04 2.34 2.31 3kk1A1 SER 515 H 0.12 0.09 -0.24 -0.55 8.46 7.88 3kk1A1 SER 515 HA 0.04 0.18 0.65 -0.75 4.49 4.61 3kk1A1 SER 515 HB2 0.15 0.10 0.00 -0.04 3.95 4.17 3kk1A1 SER 515 HB3 0.20 0.03 0.07 -0.04 3.93 4.20 3kk1A1 GLU 516 H -0.00 0.23 0.17 -0.55 8.60 8.46 3kk1A1 GLU 516 HA -0.03 0.17 0.35 -0.75 4.29 4.02 3kk1A1 GLU 516 HB2 -0.02 0.10 0.11 -0.04 2.09 2.24 3kk1A1 GLU 516 HB3 -0.03 -0.03 0.11 -0.04 1.99 1.99 3kk1A1 GLU 516 HG2 -0.03 0.05 -0.01 -0.04 2.34 2.32 3kk1A1 GLU 516 HG3 -0.06 -0.01 -0.14 -0.04 2.34 2.09 3kk1A1 LEU 517 H -0.04 0.07 -0.11 -0.55 8.37 7.75 3kk1A1 LEU 517 HA -0.22 0.13 0.33 -0.75 4.35 3.83 3kk1A1 LEU 517 HB2 -0.05 0.04 0.06 -0.04 1.64 1.64 3kk1A1 LEU 517 HB3 -0.03 -0.08 -0.00 -0.04 1.64 1.49 3kk1A1 LEU 517 HG -0.09 0.03 -0.32 -0.04 1.64 1.23 3kk1A1 LEU 517 HD13 -0.17 0.02 -0.05 -0.04 0.93 0.68 3kk1A1 LEU 517 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.78 3kk1A1 VAL 518 H -0.03 0.02 -0.40 -0.55 8.24 7.28 3kk1A1 VAL 518 HA -0.09 0.06 0.26 -0.75 4.13 3.61 3kk1A1 VAL 518 HB -0.00 0.08 -0.04 -0.04 2.12 2.11 3kk1A1 VAL 518 HG13 -0.19 0.03 -0.17 -0.04 0.97 0.60 3kk1A1 VAL 518 HG23 -0.15 -0.03 -0.06 -0.04 0.95 0.67 3kk1A1 ASN 519 H -0.05 0.42 -0.28 -0.55 8.53 8.08 3kk1A1 ASN 519 HA -0.05 0.06 0.40 -0.75 4.76 4.41 3kk1A1 ASN 519 HB2 -0.05 0.02 0.19 -0.04 2.88 3.00 3kk1A1 ASN 519 HB3 -0.05 -0.00 -0.05 -0.04 2.79 2.65 3kk1A1 ASN 519 HD21 -0.02 0.19 -0.07 -0.04 7.03 7.09 3kk1A1 ASN 519 HD22 -0.02 -0.13 -0.21 -0.04 7.74 7.33 3kk1A1 GLN 520 H -0.14 0.63 -0.13 -0.55 8.47 8.29 3kk1A1 GLN 520 HA -0.03 0.03 0.40 -0.75 4.36 4.01 3kk1A1 GLN 520 HB2 -0.59 0.09 0.15 -0.04 2.15 1.75 3kk1A1 GLN 520 HB3 -0.24 -0.00 -0.00 -0.04 2.02 1.73 3kk1A1 GLN 520 HG2 -0.05 -0.00 -0.00 -0.04 2.40 2.31 3kk1A1 GLN 520 HG3 -0.12 0.09 0.03 -0.04 2.39 2.35 3kk1A1 GLN 520 HE21 -0.05 -0.03 -0.07 -0.04 6.97 6.78 3kk1A1 GLN 520 HE22 -0.05 0.01 -0.06 -0.04 7.69 7.55 3kk1A1 ILE 521 H -0.18 0.53 -0.08 -0.55 8.25 7.98 3kk1A1 ILE 521 HA 0.16 0.01 0.34 -0.75 4.18 3.94 3kk1A1 ILE 521 HB -0.06 0.06 0.08 -0.04 1.89 1.93 3kk1A1 ILE 521 HG12 0.16 -0.03 -0.08 -0.04 1.49 1.51 3kk1A1 ILE 521 HG13 -0.13 0.13 -0.02 -0.04 1.21 1.15 3kk1A1 ILE 521 HG23 -0.02 -0.00 -0.21 -0.04 0.93 0.66 3kk1A1 ILE 521 HD13 0.01 -0.00 -0.13 -0.04 0.88 0.71 3kk1A1 ILE 522 H -0.06 0.53 -0.41 -0.55 8.25 7.76 3kk1A1 ILE 522 HA -0.14 -0.00 0.30 -0.75 4.18 3.58 3kk1A1 ILE 522 HB -0.06 0.12 0.10 -0.04 1.89 2.01 3kk1A1 ILE 522 HG12 0.03 0.05 -0.12 -0.04 1.49 1.40 3kk1A1 ILE 522 HG13 -0.04 0.26 -0.04 -0.04 1.21 1.35 3kk1A1 ILE 522 HG23 -0.02 -0.00 -0.10 -0.04 0.93 0.77 3kk1A1 ILE 522 HD13 -0.00 -0.08 -0.51 -0.04 0.88 0.25 3kk1A1 GLU 523 H -0.03 0.46 -0.12 -0.55 8.60 8.37 3kk1A1 GLU 523 HA -0.00 0.01 0.42 -0.75 4.29 3.97 3kk1A1 GLU 523 HB2 -0.00 -0.01 0.13 -0.04 2.09 2.16 3kk1A1 GLU 523 HB3 0.04 0.04 0.15 -0.04 1.99 2.18 3kk1A1 GLU 523 HG2 0.03 0.02 -0.09 -0.04 2.34 2.26 3kk1A1 GLU 523 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 3kk1A1 GLN 524 H 0.04 0.53 -0.08 -0.55 8.47 8.43 3kk1A1 GLN 524 HA -0.01 0.01 0.36 -0.75 4.36 3.97 3kk1A1 GLN 524 HB2 0.05 0.12 0.15 -0.04 2.15 2.43 3kk1A1 GLN 524 HB3 -0.03 -0.03 -0.11 -0.04 2.02 1.80 3kk1A1 GLN 524 HG2 0.19 0.01 -0.04 -0.04 2.40 2.52 3kk1A1 GLN 524 HG3 -0.05 -0.06 -0.11 -0.04 2.39 2.13 3kk1A1 GLN 524 HE21 -0.05 0.04 -0.08 -0.04 6.97 6.83 3kk1A1 GLN 524 HE22 -0.07 0.01 -0.18 -0.04 7.69 7.42 3kk1A1 LEU 525 H -0.12 0.64 -0.11 -0.55 8.37 8.23 3kk1A1 LEU 525 HA -0.16 -0.04 0.26 -0.75 4.35 3.66 3kk1A1 LEU 525 HB2 -0.57 0.09 0.06 -0.04 1.64 1.18 3kk1A1 LEU 525 HB3 -0.94 -0.04 -0.11 -0.04 1.64 0.51 3kk1A1 LEU 525 HG -0.16 0.05 -0.05 -0.04 1.64 1.44 3kk1A1 LEU 525 HD13 -0.23 -0.03 -0.16 -0.04 0.93 0.48 3kk1A1 LEU 525 HD23 -0.12 -0.03 -0.11 -0.04 0.89 0.60 3kk1A1 ILE 526 H -0.09 0.50 -0.25 -0.55 8.25 7.86 3kk1A1 ILE 526 HA 0.11 0.10 0.43 -0.75 4.18 4.07 3kk1A1 ILE 526 HB 0.11 0.03 0.16 -0.04 1.89 2.15 3kk1A1 ILE 526 HG12 0.45 -0.02 -0.09 -0.04 1.49 1.79 3kk1A1 ILE 526 HG13 0.03 0.19 0.06 -0.04 1.21 1.45 3kk1A1 ILE 526 HG23 0.31 0.03 0.04 -0.04 0.93 1.27 3kk1A1 ILE 526 HD13 0.24 -0.06 0.00 -0.04 0.88 1.02 3kk1A1 LYS 527 H 0.01 0.45 -0.09 -0.55 8.42 8.23 3kk1A1 LYS 527 HA 0.04 -0.04 0.51 -0.75 4.32 4.07 3kk1A1 LYS 527 HB2 -0.00 0.17 0.11 -0.04 1.87 2.10 3kk1A1 LYS 527 HB3 0.01 -0.11 0.04 -0.04 1.79 1.68 3kk1A1 LYS 527 HG2 0.03 -0.08 0.03 -0.04 1.46 1.40 3kk1A1 LYS 527 HG3 0.03 0.20 0.03 -0.04 1.46 1.68 3kk1A1 LYS 527 HD2 0.01 -0.02 -0.10 -0.04 1.69 1.54 3kk1A1 LYS 527 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.60 3kk1A1 LYS 527 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 3kk1A1 LYS 527 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 3kk1A1 LYS 528 H -0.02 0.28 -0.44 -0.55 8.42 7.69 3kk1A1 LYS 528 HA -0.01 -0.01 0.47 -0.75 4.32 4.01 3kk1A1 LYS 528 HB2 -0.02 0.07 -0.04 -0.04 1.87 1.84 3kk1A1 LYS 528 HB3 -0.02 -0.01 -0.00 -0.04 1.79 1.72 3kk1A1 LYS 528 HG2 -0.05 0.17 -0.07 -0.04 1.46 1.47 3kk1A1 LYS 528 HG3 -0.07 -0.17 -0.15 -0.04 1.46 1.03 3kk1A1 LYS 528 HD2 -0.08 -0.11 -0.17 -0.04 1.69 1.29 3kk1A1 LYS 528 HD3 -0.05 -0.02 0.00 -0.04 1.68 1.57 3kk1A1 LYS 528 HE2 -0.07 -0.07 -0.10 -0.04 2.99 2.71 3kk1A1 LYS 528 HE3 -0.13 -0.21 -0.06 -0.04 2.99 2.55 3kk1A1 GLU 529 H 0.00 0.56 0.40 -0.55 8.60 9.02 3kk1A1 GLU 529 HA 0.03 0.18 0.78 -0.75 4.29 4.53 3kk1A1 GLU 529 HB2 0.01 -0.02 0.09 -0.04 2.09 2.13 3kk1A1 GLU 529 HB3 0.02 -0.08 -0.05 -0.04 1.99 1.84 3kk1A1 GLU 529 HG2 0.01 0.07 0.01 -0.04 2.34 2.38 3kk1A1 GLU 529 HG3 0.01 -0.10 0.02 -0.04 2.34 2.23 3kk1A1 LYS 530 H 0.02 0.50 0.36 -0.55 8.42 8.74 3kk1A1 LYS 530 HA 0.05 0.19 0.66 -0.75 4.32 4.48 3kk1A1 LYS 530 HB2 0.02 -0.11 0.09 -0.04 1.87 1.83 3kk1A1 LYS 530 HB3 0.04 -0.04 -0.01 -0.04 1.79 1.73 3kk1A1 LYS 530 HG2 0.04 0.09 0.12 -0.04 1.46 1.66 3kk1A1 LYS 530 HG3 0.03 0.03 -0.30 -0.04 1.46 1.18 3kk1A1 LYS 530 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.55 3kk1A1 LYS 530 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.58 3kk1A1 LYS 530 HE2 0.02 0.05 -0.00 -0.04 2.99 3.02 3kk1A1 LYS 530 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 3kk1A1 VAL 531 H 0.08 0.33 0.22 -0.55 8.24 8.32 3kk1A1 VAL 531 HA 0.03 0.29 0.89 -0.75 4.13 4.59 3kk1A1 VAL 531 HB 0.06 -0.03 0.02 -0.04 2.12 2.13 3kk1A1 VAL 531 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.76 3kk1A1 VAL 531 HG23 -0.01 0.04 -0.27 -0.04 0.95 0.66 3kk1A1 TYR 532 H 0.12 0.49 0.30 -0.55 8.29 8.65 3kk1A1 TYR 532 HA 0.03 0.19 0.84 -0.75 4.56 4.86 3kk1A1 TYR 532 HB2 0.01 0.08 -0.05 -0.04 3.06 3.06 3kk1A1 TYR 532 HB3 0.00 -0.12 0.20 -0.04 2.98 3.02 3kk1A1 TYR 532 HD2 0.01 0.01 -0.27 -0.04 7.15 6.86 3kk1A1 TYR 532 HE2 0.02 0.11 -0.29 -0.04 6.85 6.65 3kk1A1 LEU 533 H -0.23 0.26 0.08 -0.55 8.37 7.93 3kk1A1 LEU 533 HA -0.13 0.24 0.94 -0.75 4.35 4.65 3kk1A1 LEU 533 HB2 -0.06 0.00 0.07 -0.04 1.64 1.61 3kk1A1 LEU 533 HB3 -0.09 0.01 0.03 -0.04 1.64 1.55 3kk1A1 LEU 533 HG -0.00 -0.05 -0.07 -0.04 1.64 1.47 3kk1A1 LEU 533 HD13 -0.01 0.03 -0.04 -0.04 0.93 0.87 3kk1A1 LEU 533 HD23 -0.01 -0.00 -0.11 -0.04 0.89 0.72 3kk1A1 ALA 534 H -0.14 0.73 0.47 -0.55 8.40 8.91 3kk1A1 ALA 534 HA -0.17 0.21 0.93 -0.75 4.34 4.56 3kk1A1 ALA 534 HB3 0.03 -0.00 0.02 -0.04 1.41 1.42 3kk1A1 TRP 535 H 0.19 0.21 0.19 -0.55 7.97 8.01 3kk1A1 TRP 535 HA -0.03 0.30 1.05 -0.75 4.62 5.19 3kk1A1 TRP 535 HB2 -0.06 -0.02 -0.13 -0.04 3.23 2.98 3kk1A1 TRP 535 HB3 -0.05 0.02 0.01 -0.04 3.23 3.17 3kk1A1 TRP 535 HD1 -0.02 -0.12 -0.52 -0.04 7.22 6.51 3kk1A1 TRP 535 HE1 -0.01 0.16 -0.35 -0.04 10.20 9.96 3kk1A1 TRP 535 HE3 -0.03 0.03 -0.24 -0.04 7.59 7.32 3kk1A1 TRP 535 HZ2 -0.01 -0.05 -0.06 -0.04 7.44 7.28 3kk1A1 TRP 535 HZ3 -0.02 0.03 -0.07 -0.04 7.13 7.03 3kk1A1 TRP 535 HH2 -0.01 0.01 -0.03 -0.04 7.19 7.11 3kk1A1 VAL 536 H -1.24 0.46 0.33 -0.55 8.24 7.24 3kk1A1 VAL 536 HA -0.95 0.15 0.37 -0.75 4.13 2.95 3kk1A1 VAL 536 HB -0.38 0.05 0.01 -0.04 2.12 1.76 3kk1A1 VAL 536 HG13 -0.13 -0.01 -0.19 -0.04 0.97 0.59 3kk1A1 VAL 536 HG23 -0.30 -0.02 -0.26 -0.04 0.95 0.33 3kk1A1 PRO 537 HA -0.28 0.01 0.55 -0.51 4.44 4.20 3kk1A1 PRO 537 HB2 -0.04 0.12 -0.02 -0.04 2.28 2.30 3kk1A1 PRO 537 HB3 0.14 0.02 0.11 -0.04 2.02 2.25 3kk1A1 PRO 537 HG2 -0.17 -0.01 0.07 -0.04 2.03 1.88 3kk1A1 PRO 537 HG3 -0.05 0.07 0.07 -0.04 2.03 2.08 3kk1A1 PRO 537 HD2 -0.43 0.09 0.20 -0.04 3.68 3.49 3kk1A1 PRO 537 HD3 -0.55 0.15 0.13 -0.04 3.65 3.34 3kk1A1 ALA 538 H -0.07 0.10 0.22 -0.55 8.40 8.11 3kk1A1 ALA 538 HA -0.28 0.06 0.51 -0.75 4.34 3.87 3kk1A1 ALA 538 HB3 -0.43 -0.00 0.13 -0.04 1.41 1.07 3kk1A1 HIS 539 H -0.39 0.10 0.11 -0.55 8.41 7.68 3kk1A1 HIS 539 HA -0.02 -0.03 0.36 -0.75 4.63 4.18 3kk1A1 HIS 539 HB2 -0.00 0.16 0.17 -0.04 3.26 3.56 3kk1A1 HIS 539 HB3 -0.01 0.02 0.13 -0.04 3.20 3.30 3kk1A1 HIS 539 HD2 0.02 0.08 -0.17 -0.04 6.97 6.86 3kk1A1 HIS 539 HE1 0.01 0.02 0.00 -0.04 7.75 7.74 3kk1A1 LYS 540 H -0.05 -0.10 -0.04 -0.55 8.42 7.68 3kk1A1 LYS 540 HA 0.01 0.24 0.68 -0.75 4.32 4.50 3kk1A1 LYS 540 HB2 -0.08 -0.04 -0.09 -0.04 1.87 1.62 3kk1A1 LYS 540 HB3 -0.03 0.00 0.11 -0.04 1.79 1.83 3kk1A1 LYS 540 HG2 0.00 0.30 -0.92 -0.04 1.46 0.81 3kk1A1 LYS 540 HG3 -0.07 0.01 -0.42 -0.04 1.46 0.94 3kk1A1 LYS 540 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.57 3kk1A1 LYS 540 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.58 3kk1A1 LYS 540 HE2 0.02 -0.05 0.03 -0.04 2.99 2.95 3kk1A1 LYS 540 HE3 0.01 -0.03 0.14 -0.04 2.99 3.07 3kk1A1 GLY 541 H -0.03 -0.06 0.07 -0.55 8.43 7.86 3kk1A1 GLY 541 HA2 -0.03 -0.00 0.28 -0.51 4.01 3.75 3kk1A1 GLY 541 HA3 -0.03 0.16 0.27 -0.51 4.01 3.90 3kk1A1 ILE 542 H -0.07 0.01 -0.72 -0.55 8.25 6.93 3kk1A1 ILE 542 HA -0.07 0.12 0.46 -0.75 4.18 3.94 3kk1A1 ILE 542 HB -0.11 -0.05 -0.02 -0.04 1.89 1.67 3kk1A1 ILE 542 HG12 -0.06 0.04 0.02 -0.04 1.49 1.45 3kk1A1 ILE 542 HG13 -0.06 0.09 -0.06 -0.04 1.21 1.14 3kk1A1 ILE 542 HG23 -0.07 -0.02 -0.17 -0.04 0.93 0.63 3kk1A1 ILE 542 HD13 -0.11 0.03 -0.01 -0.04 0.88 0.75 3kk1A1 GLY 543 H -0.11 0.25 0.22 -0.55 8.43 8.24 3kk1A1 GLY 543 HA2 -0.22 -0.21 0.88 -0.51 4.01 3.95 3kk1A1 GLY 543 HA3 -0.19 0.15 0.33 -0.51 4.01 3.79 3kk1A1 GLY 544 H -2.24 0.21 0.01 -0.55 8.43 5.87 3kk1A1 GLY 544 HA2 -0.30 0.05 0.40 -0.51 4.01 3.65 3kk1A1 GLY 544 HA3 -0.47 0.19 0.31 -0.51 4.01 3.53 3kk1A1 ASN 545 H -0.27 0.22 -0.28 -0.55 8.53 7.65 3kk1A1 ASN 545 HA 0.02 0.11 0.45 -0.75 4.76 4.58 3kk1A1 ASN 545 HB2 0.01 0.05 -0.10 -0.04 2.88 2.79 3kk1A1 ASN 545 HB3 -0.10 0.18 -0.08 -0.04 2.79 2.76 3kk1A1 ASN 545 HD21 -0.09 -0.08 -0.01 -0.04 7.03 6.80 3kk1A1 ASN 545 HD22 -0.01 0.12 -0.04 -0.04 7.74 7.77 3kk1A1 GLU 546 H -0.13 0.43 -0.09 -0.55 8.60 8.27 3kk1A1 GLU 546 HA -0.05 -0.02 0.34 -0.75 4.29 3.81 3kk1A1 GLU 546 HB2 -0.07 0.11 -0.29 -0.04 2.09 1.80 3kk1A1 GLU 546 HB3 -0.08 -0.03 -0.11 -0.04 1.99 1.73 3kk1A1 GLU 546 HG2 -0.03 0.00 -0.11 -0.04 2.34 2.15 3kk1A1 GLU 546 HG3 -0.03 -0.10 0.01 -0.04 2.34 2.18 3kk1A1 GLN 547 H -0.10 -0.02 -0.37 -0.55 8.47 7.43 3kk1A1 GLN 547 HA -0.04 0.08 0.34 -0.75 4.36 3.98 3kk1A1 GLN 547 HB2 -0.10 0.04 0.18 -0.04 2.15 2.23 3kk1A1 GLN 547 HB3 -0.04 0.06 -0.05 -0.04 2.02 1.96 3kk1A1 GLN 547 HG2 -0.07 0.03 0.00 -0.04 2.40 2.32 3kk1A1 GLN 547 HG3 -0.04 0.05 -0.01 -0.04 2.39 2.35 3kk1A1 GLN 547 HE21 -0.09 0.04 -0.02 -0.04 6.97 6.86 3kk1A1 GLN 547 HE22 -0.12 -0.02 0.03 -0.04 7.69 7.54 3kk1A1 VAL 548 H -0.01 0.44 -0.11 -0.55 8.24 8.01 3kk1A1 VAL 548 HA 0.01 0.07 0.17 -0.75 4.13 3.63 3kk1A1 VAL 548 HB 0.04 -0.05 -0.36 -0.04 2.12 1.70 3kk1A1 VAL 548 HG13 0.09 -0.01 -0.12 -0.04 0.97 0.89 3kk1A1 VAL 548 HG23 0.07 0.05 -0.11 -0.04 0.95 0.92 3kk1A1 ASP 549 H -0.01 0.49 -0.42 -0.55 8.40 7.91 3kk1A1 ASP 549 HA 0.01 -0.03 0.29 -0.75 4.63 4.15 3kk1A1 ASP 549 HB2 -0.04 0.05 0.09 -0.04 2.71 2.78 3kk1A1 ASP 549 HB3 -0.01 0.10 0.13 -0.04 2.70 2.88 3kk1A1 LYS 550 H -0.01 0.55 -0.11 -0.55 8.42 8.30 3kk1A1 LYS 550 HA 0.01 -0.00 0.35 -0.75 4.32 3.93 3kk1A1 LYS 550 HB2 -0.01 0.13 0.06 -0.04 1.87 2.00 3kk1A1 LYS 550 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.72 3kk1A1 LYS 550 HG2 -0.00 -0.06 0.03 -0.04 1.46 1.38 3kk1A1 LYS 550 HG3 -0.01 0.17 0.11 -0.04 1.46 1.69 3kk1A1 LYS 550 HD2 -0.02 0.00 -0.06 -0.04 1.69 1.57 3kk1A1 LYS 550 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.58 3kk1A1 LYS 550 HE2 -0.03 -0.07 -0.17 -0.04 2.99 2.68 3kk1A1 LYS 550 HE3 -0.02 -0.02 -0.08 -0.04 2.99 2.83 3kk1A1 LEU 551 H -0.00 0.24 -0.68 -0.55 8.37 7.38 3kk1A1 LEU 551 HA -0.01 0.05 0.16 -0.75 4.35 3.80 3kk1A1 LEU 551 HB2 -0.01 0.16 -0.01 -0.04 1.64 1.74 3kk1A1 LEU 551 HB3 -0.01 0.04 -0.04 -0.04 1.64 1.59 3kk1A1 LEU 551 HG -0.03 -0.03 -0.16 -0.04 1.64 1.38 3kk1A1 LEU 551 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.77 3kk1A1 LEU 551 HD23 -0.03 -0.01 -0.18 -0.04 0.89 0.63 3kk1A1 VAL 552 H 0.01 0.62 -0.04 -0.55 8.24 8.27 3kk1A1 VAL 552 HA 0.00 0.09 0.51 -0.75 4.13 3.97 3kk1A1 VAL 552 HB 0.02 -0.04 -0.00 -0.04 2.12 2.05 3kk1A1 VAL 552 HG13 0.01 0.10 -0.21 -0.04 0.97 0.83 3kk1A1 VAL 552 HG23 0.03 0.04 -0.28 -0.04 0.95 0.69 3kk1A1 SER 553 H 0.01 0.45 -0.47 -0.55 8.46 7.90 3kk1A1 SER 553 HA 0.02 -0.03 0.71 -0.75 4.49 4.43 3kk1A1 SER 553 HB2 0.02 0.20 0.15 -0.04 3.95 4.28 3kk1A1 SER 553 HB3 0.02 -0.10 0.13 -0.04 3.93 3.93 3kk1A1 ALA 554 H 0.01 0.37 -0.51 -0.55 8.40 7.72 3kk1A1 ALA 554 HA 0.00 0.19 0.65 -0.75 4.34 4.42 3kk1A1 ALA 554 HB3 -0.00 0.02 0.03 -0.04 1.41 1.42 3kk1A1 GLY 555 H 0.01 0.02 -0.38 -0.55 8.43 7.53 3kk1A1 GLY 555 HA2 0.00 0.20 0.40 -0.51 4.01 4.11 3kk1A1 GLY 555 HA3 0.01 0.02 0.04 -0.51 4.01 3.57