============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. HIS 12 0.900 333.121 37.969 407.497 -99.200 -91.000 TYR 18 0.840 336.771 48.518 415.040 -99.200 -91.000 PHE 28 1.000 319.527 60.322 410.772 -99.200 -91.000 PHE 53 1.000 291.073 78.301 421.855 -99.200 -91.000 PHE 56 1.000 282.456 77.309 427.992 -99.200 -91.000 TYR 64 0.840 260.491 72.215 428.274 -99.200 -91.000 TRP 76 1.040 269.665 84.707 425.065 -99.200 -91.000 TRP6 76 1.020 270.210 84.265 422.810 -99.200 -91.000 TYR 77 0.840 269.615 78.069 430.617 -99.200 -91.000 TRP 78 1.040 277.435 80.962 429.233 -99.200 -91.000 TRP6 78 1.020 279.013 82.035 427.838 -99.200 -91.000 TYR 90 0.840 292.987 55.868 431.786 -99.200 -91.000 TYR 95 0.840 288.175 66.022 425.120 -99.200 -91.000 PHE 96 1.000 289.149 67.830 431.020 -99.200 -91.000 TYR 100 0.840 299.749 71.212 429.429 -99.200 -91.000 TYR 110 0.840 302.916 88.573 417.448 -99.200 -91.000 PHE 142 1.000 270.830 97.269 419.465 -99.200 -91.000 PHE 154 1.000 278.649 97.600 429.026 -99.200 -91.000 TYR 171 0.840 290.307 97.443 419.390 -99.200 -91.000 HIS 176 0.900 282.517 80.756 430.299 -99.200 -91.000 TYR 180 0.840 289.474 88.383 431.496 -99.200 -91.000 PHE 182 1.000 291.888 78.151 427.852 -99.200 -91.000 TYR 185 0.840 300.212 83.248 431.674 -99.200 -91.000 PHE 186 1.000 296.670 81.647 425.172 -99.200 -91.000 HIS 189 0.900 304.750 83.812 429.473 -99.200 -91.000 PHE 201 1.000 328.529 97.128 418.812 -99.200 -91.000 TYR 203 0.840 322.030 86.498 418.912 -99.200 -91.000 TYR 214 0.840 337.431 88.433 412.711 -99.200 -91.000 TYR 228 0.840 315.429 89.457 421.855 -99.200 -91.000 HIS 241 0.900 327.031 66.430 430.638 -99.200 -91.000 PHE 244 1.000 321.518 59.001 429.697 -99.200 -91.000 TRP 248 1.040 328.091 63.428 425.760 -99.200 -91.000 TRP6 248 1.020 329.645 65.093 425.124 -99.200 -91.000 TYR 256 0.840 335.470 65.407 413.080 -99.200 -91.000 PHE 296 1.000 360.182 59.007 400.178 -99.200 -91.000 PHE 309 1.000 343.965 74.328 410.040 -99.200 -91.000 PHE 326 1.000 352.605 53.960 414.994 -99.200 -91.000 TYR 331 0.840 363.157 54.702 410.649 -99.200 -91.000 TRP 339 1.040 353.042 69.652 414.914 -99.200 -91.000 TRP6 339 1.020 352.999 71.634 416.177 -99.200 -91.000 PHE 349 1.000 345.726 62.945 420.642 -99.200 -91.000 TYR 367 0.840 364.562 55.793 427.065 -99.200 -91.000 PHE 370 1.000 370.216 61.807 425.408 -99.200 -91.000 HIS 376 0.900 366.189 49.605 421.924 -99.200 -91.000 TYR 377 0.840 359.624 52.897 428.709 -99.200 -91.000 PHE 386 1.000 356.115 61.130 425.649 -99.200 -91.000 PHE 396 1.000 367.638 70.785 434.171 -99.200 -91.000 TRP 401 1.040 359.444 68.288 423.731 -99.200 -91.000 TRP6 401 1.020 358.420 66.345 422.911 -99.200 -91.000 HIS 403 0.900 357.728 67.041 435.218 -99.200 -91.000 PHE 404 1.000 354.184 72.864 427.595 -99.200 -91.000 PHE 410 1.000 341.212 71.076 425.641 -99.200 -91.000 HIS 431 0.900 352.413 85.033 418.432 -99.200 -91.000 PHE 448 1.000 374.006 63.118 421.206 -99.200 -91.000 TYR 455 0.840 368.267 52.859 412.766 -99.200 -91.000 TYR 482 0.840 342.619 85.019 415.650 -99.200 -91.000 TYR 484 0.840 339.953 75.344 421.004 -99.200 -91.000 HIS 497 0.900 338.530 65.279 427.311 -99.200 -91.000 PHE 531 1.000 328.241 87.432 411.094 -99.200 -91.000 HIS 532 0.900 325.489 78.882 407.975 -99.200 -91.000 TYR 533 0.840 330.773 76.715 414.990 -99.200 -91.000 TYR 534 0.840 326.164 83.473 418.778 -99.200 -91.000 PHE 540 1.000 321.668 70.449 418.539 -99.200 -91.000 HIS 541 0.900 322.379 75.793 423.910 -99.200 -91.000 TYR 544 0.840 319.199 69.454 425.438 -99.200 -91.000 TYR 564 0.840 295.946 53.935 435.665 -99.200 -91.000 PHE 575 1.000 313.584 65.432 424.199 -99.200 -91.000 HIS 580 0.900 315.412 67.686 412.487 -99.200 -91.000 PHE 582 1.000 320.140 62.126 419.500 -99.200 -91.000 TYR 593 0.840 311.519 51.858 429.757 -99.200 -91.000 PHE 612 1.000 298.648 69.915 435.127 -99.200 -91.000 TYR 637 0.840 267.321 48.560 444.253 -99.200 -91.000 TYR 648 0.840 267.813 68.674 430.494 -99.200 -91.000 TYR 650 0.840 256.486 67.812 436.514 -99.200 -91.000 PHE 660 1.000 272.225 58.191 448.209 -99.200 -91.000 TYR 674 0.840 287.418 42.604 442.988 -99.200 -91.000 PHE 695 1.000 271.788 62.266 428.298 -99.200 -91.000 PHE 713 1.000 270.788 50.713 436.294 -99.200 -91.000 TYR 730 0.840 262.148 57.814 432.928 -99.200 -91.000 PHE 739 1.000 253.970 57.964 425.406 -99.200 -91.000 TYR 740 0.840 252.484 66.426 429.610 -99.200 -91.000 TYR 745 0.840 243.873 60.382 434.147 -99.200 -91.000 TRP 747 1.040 251.145 60.098 438.550 -99.200 -91.000 TRP6 747 1.020 251.452 60.509 436.257 -99.200 -91.000 TYR 756 0.840 277.320 64.584 440.414 -99.200 -91.000 PHE 763 1.000 275.113 85.678 428.743 -99.200 -91.000 PHE 765 1.000 276.336 92.357 428.569 -99.200 -91.000 HIS 770 0.900 285.809 88.872 431.566 -99.200 -91.000 PHE 778 1.000 304.037 94.206 420.003 -99.200 -91.000 TYR 781 0.840 312.298 93.768 412.550 -99.200 -91.000 PHE 787 1.000 318.491 93.849 411.356 -99.200 -91.000 PHE 801 1.000 346.886 84.641 423.526 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kz4B1 GLN 71 HA -0.00 0.02 0.14 -0.75 4.36 3.77 3kz4B1 GLN 71 HB2 -0.00 -0.04 0.02 -0.04 2.15 2.08 3kz4B1 GLN 71 HB3 -0.00 0.02 -0.04 -0.04 2.02 1.96 3kz4B1 GLN 71 HG2 -0.00 0.02 0.01 -0.04 2.40 2.39 3kz4B1 GLN 71 HG3 -0.00 -0.01 0.03 -0.04 2.39 2.37 3kz4B1 GLN 71 HE21 -0.00 0.02 -0.00 -0.04 6.97 6.94 3kz4B1 GLN 71 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.65 3kz4B1 LEU 72 H -0.00 0.25 0.08 -0.55 8.37 8.15 3kz4B1 LEU 72 HA -0.01 0.05 0.45 -0.75 4.35 4.10 3kz4B1 LEU 72 HB2 -0.00 0.02 0.15 -0.04 1.64 1.76 3kz4B1 LEU 72 HB3 -0.00 0.01 0.06 -0.04 1.64 1.67 3kz4B1 LEU 72 HG -0.00 0.03 0.08 -0.04 1.64 1.71 3kz4B1 LEU 72 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 3kz4B1 LEU 72 HD23 -0.00 0.00 -0.00 -0.04 0.89 0.84 3kz4B1 LEU 73 H -0.00 0.22 -0.10 -0.55 8.37 7.94 3kz4B1 LEU 73 HA -0.01 0.07 0.20 -0.75 4.35 3.86 3kz4B1 LEU 73 HB2 -0.00 0.05 -0.02 -0.04 1.64 1.63 3kz4B1 LEU 73 HB3 -0.01 0.03 0.16 -0.04 1.64 1.78 3kz4B1 LEU 73 HG -0.00 -0.04 0.06 -0.04 1.64 1.62 3kz4B1 LEU 73 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 3kz4B1 LEU 73 HD23 -0.00 0.00 -0.00 -0.04 0.89 0.85 3kz4B1 GLU 74 H -0.01 0.25 -0.80 -0.55 8.60 7.50 3kz4B1 GLU 74 HA -0.01 0.08 0.48 -0.75 4.29 4.09 3kz4B1 GLU 74 HB2 -0.01 0.04 0.02 -0.04 2.09 2.11 3kz4B1 GLU 74 HB3 -0.01 -0.01 -0.29 -0.04 1.99 1.64 3kz4B1 GLU 74 HG2 -0.01 0.01 -0.28 -0.04 2.34 2.03 3kz4B1 GLU 74 HG3 -0.01 -0.02 -0.02 -0.04 2.34 2.25 3kz4B1 VAL 75 H -0.01 0.48 0.24 -0.55 8.24 8.40 3kz4B1 VAL 75 HA -0.01 0.14 0.68 -0.75 4.13 4.18 3kz4B1 VAL 75 HB -0.01 0.06 0.14 -0.04 2.12 2.27 3kz4B1 VAL 75 HG13 -0.02 -0.01 0.11 -0.04 0.97 1.01 3kz4B1 VAL 75 HG23 -0.01 0.05 -0.00 -0.04 0.95 0.95 3kz4B1 LEU 76 H -0.01 0.13 -0.12 -0.55 8.37 7.82 3kz4B1 LEU 76 HA -0.01 0.02 0.74 -0.75 4.35 4.35 3kz4B1 LEU 76 HB2 -0.01 0.07 0.05 -0.04 1.64 1.72 3kz4B1 LEU 76 HB3 -0.00 0.02 0.16 -0.04 1.64 1.77 3kz4B1 LEU 76 HG -0.01 0.04 -0.09 -0.04 1.64 1.54 3kz4B1 LEU 76 HD13 -0.00 0.00 -0.05 -0.04 0.93 0.83 3kz4B1 LEU 76 HD23 -0.01 0.03 -0.03 -0.04 0.89 0.85 3kz4B1 LYS 77 H -0.01 0.02 -0.17 -0.55 8.42 7.71 3kz4B1 LYS 77 HA -0.01 0.20 0.43 -0.75 4.32 4.19 3kz4B1 LYS 77 HB2 -0.01 0.08 -0.20 -0.04 1.87 1.69 3kz4B1 LYS 77 HB3 -0.01 0.06 -0.04 -0.04 1.79 1.76 3kz4B1 LYS 77 HG2 -0.02 -0.02 0.11 -0.04 1.46 1.48 3kz4B1 LYS 77 HG3 -0.02 0.03 0.10 -0.04 1.46 1.53 3kz4B1 LYS 77 HD2 -0.02 0.09 0.04 -0.04 1.69 1.77 3kz4B1 LYS 77 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.65 3kz4B1 LYS 77 HE2 -0.03 -0.02 0.03 -0.04 2.99 2.93 3kz4B1 LYS 77 HE3 -0.03 0.00 0.03 -0.04 2.99 2.96 3kz4B1 THR 78 H -0.01 -0.30 -0.05 -0.55 8.28 7.37 3kz4B1 THR 78 HA -0.00 0.27 0.65 -0.75 4.39 4.55 3kz4B1 THR 78 HB -0.02 -0.01 -0.06 -0.04 4.32 4.20 3kz4B1 THR 78 HG23 -0.02 0.02 -0.12 -0.04 1.22 1.06 3kz4B1 LYS 79 H -0.01 0.01 -0.00 -0.55 8.42 7.86 3kz4B1 LYS 79 HA -0.05 0.20 0.68 -0.75 4.32 4.40 3kz4B1 LYS 79 HB2 -0.03 0.15 0.16 -0.04 1.87 2.10 3kz4B1 LYS 79 HB3 -0.01 0.01 0.15 -0.04 1.79 1.89 3kz4B1 LYS 79 HG2 -0.01 -0.03 0.12 -0.04 1.46 1.50 3kz4B1 LYS 79 HG3 -0.05 -0.01 0.17 -0.04 1.46 1.53 3kz4B1 LYS 79 HD2 -0.03 0.04 0.07 -0.04 1.69 1.72 3kz4B1 LYS 79 HD3 -0.02 0.02 0.05 -0.04 1.68 1.69 3kz4B1 LYS 79 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.97 3kz4B1 LYS 79 HE3 -0.03 -0.01 0.05 -0.04 2.99 2.96 3kz4B1 GLU 80 H 0.00 -0.01 -0.55 -0.55 8.60 7.50 3kz4B1 GLU 80 HA 0.02 0.09 0.69 -0.75 4.29 4.33 3kz4B1 GLU 80 HB2 -0.00 0.01 -0.29 -0.04 2.09 1.77 3kz4B1 GLU 80 HB3 -0.00 0.08 0.11 -0.04 1.99 2.13 3kz4B1 GLU 80 HG2 0.01 -0.00 0.02 -0.04 2.34 2.33 3kz4B1 GLU 80 HG3 0.01 0.02 -0.24 -0.04 2.34 2.08 3kz4B1 GLU 81 H 0.04 0.20 -0.46 -0.55 8.60 7.83 3kz4B1 GLU 81 HA -0.04 0.09 0.32 -0.75 4.29 3.90 3kz4B1 GLU 81 HB2 -0.01 0.01 -0.28 -0.04 2.09 1.77 3kz4B1 GLU 81 HB3 -0.01 0.05 0.17 -0.04 1.99 2.15 3kz4B1 GLU 81 HG2 -0.07 -0.05 0.08 -0.04 2.34 2.25 3kz4B1 GLU 81 HG3 -0.05 0.13 0.03 -0.04 2.34 2.41 3kz4B1 HIS 82 H 0.08 -0.14 -0.10 -0.55 8.41 7.70 3kz4B1 HIS 82 HA -0.01 0.21 0.56 -0.75 4.63 4.64 3kz4B1 HIS 82 HB2 -0.01 0.17 -0.06 -0.04 3.26 3.32 3kz4B1 HIS 82 HB3 -0.00 -0.00 0.05 -0.04 3.20 3.20 3kz4B1 HIS 82 HD2 -0.01 0.06 0.07 -0.04 6.97 7.06 3kz4B1 HIS 82 HE1 0.00 0.02 -0.00 -0.04 7.75 7.73 3kz4B1 GLN 83 H 0.11 0.19 0.01 -0.55 8.47 8.24 3kz4B1 GLN 83 HA 0.05 0.15 0.37 -0.75 4.36 4.17 3kz4B1 GLN 83 HB2 0.04 -0.11 0.13 -0.04 2.15 2.17 3kz4B1 GLN 83 HB3 0.04 0.09 0.04 -0.04 2.02 2.15 3kz4B1 GLN 83 HG2 0.08 -0.00 0.08 -0.04 2.40 2.51 3kz4B1 GLN 83 HG3 0.07 0.21 0.22 -0.04 2.39 2.84 3kz4B1 GLN 83 HE21 0.02 -0.04 0.04 -0.04 6.97 6.94 3kz4B1 GLN 83 HE22 0.02 0.44 0.19 -0.04 7.69 8.29 3kz4B1 LYS 84 H 0.01 -0.05 -0.29 -0.55 8.42 7.54 3kz4B1 LYS 84 HA 0.05 0.11 0.25 -0.75 4.32 3.98 3kz4B1 LYS 84 HB2 -0.04 0.09 -0.10 -0.04 1.87 1.77 3kz4B1 LYS 84 HB3 -0.10 -0.09 -0.16 -0.04 1.79 1.40 3kz4B1 LYS 84 HG2 -0.58 0.00 -0.14 -0.04 1.46 0.71 3kz4B1 LYS 84 HG3 -0.12 0.01 -0.00 -0.04 1.46 1.31 3kz4B1 LYS 84 HD2 -0.22 -0.00 -0.02 -0.04 1.69 1.40 3kz4B1 LYS 84 HD3 -0.36 -0.01 -0.03 -0.04 1.68 1.24 3kz4B1 LYS 84 HE2 -0.05 -0.03 0.01 -0.04 2.99 2.87 3kz4B1 LYS 84 HE3 -0.06 0.17 0.06 -0.04 2.99 3.12 3kz4B1 GLU 85 H -0.03 -0.17 -0.78 -0.55 8.60 7.07 3kz4B1 GLU 85 HA -0.04 0.08 0.24 -0.75 4.29 3.82 3kz4B1 GLU 85 HB2 -0.08 -0.03 -0.01 -0.04 2.09 1.93 3kz4B1 GLU 85 HB3 -0.05 0.05 -0.07 -0.04 1.99 1.88 3kz4B1 GLU 85 HG2 -0.05 -0.24 -0.32 -0.04 2.34 1.68 3kz4B1 GLU 85 HG3 -0.02 0.29 -0.10 -0.04 2.34 2.48 3kz4B1 ILE 86 H -0.10 0.39 0.05 -0.55 8.25 8.04 3kz4B1 ILE 86 HA -0.05 0.00 0.30 -0.75 4.18 3.68 3kz4B1 ILE 86 HB -0.05 0.09 0.11 -0.04 1.89 1.99 3kz4B1 ILE 86 HG12 -0.13 -0.01 0.07 -0.04 1.49 1.38 3kz4B1 ILE 86 HG13 -0.29 0.01 0.09 -0.04 1.21 0.98 3kz4B1 ILE 86 HG23 -0.02 -0.00 -0.17 -0.04 0.93 0.70 3kz4B1 ILE 86 HD13 -0.11 -0.01 -0.01 -0.04 0.88 0.71 3kz4B1 GLN 87 H 0.04 0.41 -0.48 -0.55 8.47 7.89 3kz4B1 GLN 87 HA 0.03 0.02 0.62 -0.75 4.36 4.27 3kz4B1 GLN 87 HB2 0.10 0.08 0.10 -0.04 2.15 2.39 3kz4B1 GLN 87 HB3 0.05 -0.02 0.02 -0.04 2.02 2.02 3kz4B1 GLN 87 HG2 0.02 -0.04 -0.02 -0.04 2.40 2.33 3kz4B1 GLN 87 HG3 0.03 0.12 0.05 -0.04 2.39 2.55 3kz4B1 GLN 87 HE21 0.03 -0.03 -0.05 -0.04 6.97 6.87 3kz4B1 GLN 87 HE22 0.04 0.01 -0.04 -0.04 7.69 7.65 3kz4B1 TYR 88 H 0.24 0.67 0.18 -0.55 8.29 8.83 3kz4B1 TYR 88 HA -0.00 -0.03 0.36 -0.75 4.56 4.14 3kz4B1 TYR 88 HB2 -0.01 0.22 0.23 -0.04 3.06 3.46 3kz4B1 TYR 88 HB3 -0.00 -0.06 -0.00 -0.04 2.98 2.88 3kz4B1 TYR 88 HD2 0.00 0.03 0.06 -0.04 7.15 7.20 3kz4B1 TYR 88 HE2 0.00 -0.04 -0.00 -0.04 6.85 6.77 3kz4B1 GLU 89 H 0.08 0.29 -1.07 -0.55 8.60 7.35 3kz4B1 GLU 89 HA 0.05 0.09 0.82 -0.75 4.29 4.49 3kz4B1 GLU 89 HB2 0.03 -0.05 -0.12 -0.04 2.09 1.91 3kz4B1 GLU 89 HB3 0.01 0.18 -0.00 -0.04 1.99 2.15 3kz4B1 GLU 89 HG2 0.01 0.00 -0.26 -0.04 2.34 2.05 3kz4B1 GLU 89 HG3 0.02 -0.00 -0.02 -0.04 2.34 2.29 3kz4B1 ILE 90 H 0.02 0.53 0.31 -0.55 8.25 8.56 3kz4B1 ILE 90 HA 0.00 -0.01 0.36 -0.75 4.18 3.78 3kz4B1 ILE 90 HB 0.01 0.05 0.24 -0.04 1.89 2.14 3kz4B1 ILE 90 HG12 -0.00 -0.04 0.08 -0.04 1.49 1.49 3kz4B1 ILE 90 HG13 0.00 0.22 0.10 -0.04 1.21 1.49 3kz4B1 ILE 90 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.83 3kz4B1 ILE 90 HD13 0.00 -0.03 -0.01 -0.04 0.88 0.79 3kz4B1 LEU 91 H 0.00 0.13 -1.12 -0.55 8.37 6.83 3kz4B1 LEU 91 HA -0.02 0.10 0.66 -0.75 4.35 4.33 3kz4B1 LEU 91 HB2 -0.05 -0.01 -0.03 -0.04 1.64 1.51 3kz4B1 LEU 91 HB3 -0.04 0.15 -0.01 -0.04 1.64 1.69 3kz4B1 LEU 91 HG -0.03 -0.01 -0.27 -0.04 1.64 1.29 3kz4B1 LEU 91 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.87 3kz4B1 LEU 91 HD23 -0.11 0.00 -0.03 -0.04 0.89 0.72 3kz4B1 GLN 92 H 0.01 0.17 0.05 -0.55 8.47 8.16 3kz4B1 GLN 92 HA 0.02 0.02 0.40 -0.75 4.36 4.04 3kz4B1 GLN 92 HB2 0.03 0.07 0.32 -0.04 2.15 2.53 3kz4B1 GLN 92 HB3 0.02 0.00 0.07 -0.04 2.02 2.08 3kz4B1 GLN 92 HG2 0.03 -0.05 0.07 -0.04 2.40 2.42 3kz4B1 GLN 92 HG3 0.03 0.07 0.19 -0.04 2.39 2.64 3kz4B1 GLN 92 HE21 0.04 -0.05 0.00 -0.04 6.97 6.92 3kz4B1 GLN 92 HE22 0.04 0.08 0.06 -0.04 7.69 7.84 3kz4B1 LYS 93 H 0.00 0.23 -0.93 -0.55 8.42 7.17 3kz4B1 LYS 93 HA 0.00 0.11 0.65 -0.75 4.32 4.33 3kz4B1 LYS 93 HB2 -0.00 0.13 -0.06 -0.04 1.87 1.90 3kz4B1 LYS 93 HB3 -0.00 -0.06 0.07 -0.04 1.79 1.76 3kz4B1 LYS 93 HG2 -0.00 -0.01 -0.02 -0.04 1.46 1.38 3kz4B1 LYS 93 HG3 0.00 0.04 -0.14 -0.04 1.46 1.32 3kz4B1 LYS 93 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 3kz4B1 LYS 93 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.60 3kz4B1 LYS 93 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.90 3kz4B1 LYS 93 HE3 -0.00 -0.01 -0.08 -0.04 2.99 2.86 3kz4B1 THR 94 H 0.01 0.84 -0.11 -0.55 8.28 8.47 3kz4B1 THR 94 HA 0.00 0.13 0.80 -0.75 4.39 4.56 3kz4B1 THR 94 HB -0.00 0.08 0.16 -0.04 4.32 4.52 3kz4B1 THR 94 HG23 -0.01 -0.06 0.19 -0.04 1.22 1.30 3kz4B1 ILE 95 H 0.02 0.22 -0.46 -0.55 8.25 7.48 3kz4B1 ILE 95 HA 0.05 0.21 0.97 -0.75 4.18 4.65 3kz4B1 ILE 95 HB 0.04 0.05 0.22 -0.04 1.89 2.16 3kz4B1 ILE 95 HG12 0.03 0.02 -0.15 -0.04 1.49 1.35 3kz4B1 ILE 95 HG13 0.02 0.02 -0.36 -0.04 1.21 0.84 3kz4B1 ILE 95 HG23 0.07 0.02 -0.12 -0.04 0.93 0.87 3kz4B1 ILE 95 HD13 0.02 -0.03 -0.12 -0.04 0.88 0.70 3kz4B1 PRO 96 HA 0.07 0.08 0.26 -0.51 4.44 4.34 3kz4B1 PRO 96 HB2 0.08 -0.02 0.05 -0.04 2.28 2.35 3kz4B1 PRO 96 HB3 0.10 -0.06 -0.19 -0.04 2.02 1.83 3kz4B1 PRO 96 HG2 -0.05 -0.11 -0.24 -0.04 2.03 1.59 3kz4B1 PRO 96 HG3 0.01 0.12 -0.64 -0.04 2.03 1.48 3kz4B1 PRO 96 HD2 0.03 0.02 -0.12 -0.04 3.68 3.57 3kz4B1 PRO 96 HD3 0.02 0.33 -0.31 -0.04 3.65 3.66 3kz4B1 THR 97 H 0.09 0.91 0.35 -0.55 8.28 9.09 3kz4B1 THR 97 HA 0.20 0.17 0.89 -0.75 4.39 4.88 3kz4B1 THR 97 HB 0.08 0.01 0.11 -0.04 4.32 4.48 3kz4B1 THR 97 HG23 0.09 0.08 -0.05 -0.04 1.22 1.31 3kz4B1 PHE 98 H 0.43 0.27 0.16 -0.55 8.34 8.66 3kz4B1 PHE 98 HA 0.03 -0.08 0.38 -0.75 4.62 4.20 3kz4B1 PHE 98 HB2 0.00 0.08 0.11 -0.04 3.15 3.30 3kz4B1 PHE 98 HB3 0.01 -0.04 -0.10 -0.04 3.06 2.89 3kz4B1 PHE 98 HD2 0.03 0.00 -0.03 -0.04 7.28 7.24 3kz4B1 PHE 98 HE2 0.04 0.02 -0.35 -0.04 7.38 7.05 3kz4B1 PHE 98 HZ 0.05 0.01 -0.15 -0.04 7.32 7.19 3kz4B1 GLU 99 H -0.00 -0.01 0.17 -0.55 8.60 8.21 3kz4B1 GLU 99 HA 0.05 0.12 0.34 -0.75 4.29 4.04 3kz4B1 GLU 99 HB2 -0.01 -0.01 0.17 -0.04 2.09 2.21 3kz4B1 GLU 99 HB3 0.02 -0.03 0.18 -0.04 1.99 2.13 3kz4B1 GLU 99 HG2 0.01 -0.05 0.00 -0.04 2.34 2.26 3kz4B1 GLU 99 HG3 0.03 -0.05 -0.18 -0.04 2.34 2.09 3kz4B1 PRO 100 HA 0.04 -0.00 0.41 -0.51 4.44 4.39 3kz4B1 PRO 100 HB2 0.05 -0.10 -0.07 -0.04 2.28 2.13 3kz4B1 PRO 100 HB3 0.03 -0.02 0.06 -0.04 2.02 2.06 3kz4B1 PRO 100 HG2 0.05 0.05 0.04 -0.04 2.03 2.13 3kz4B1 PRO 100 HG3 0.04 0.04 0.05 -0.04 2.03 2.12 3kz4B1 PRO 100 HD2 0.12 0.11 0.01 -0.04 3.68 3.88 3kz4B1 PRO 100 HD3 0.05 0.06 0.17 -0.04 3.65 3.89 3kz4B1 LYS 101 H 0.03 0.04 0.16 -0.55 8.42 8.10 3kz4B1 LYS 101 HA 0.04 0.23 0.42 -0.75 4.32 4.26 3kz4B1 LYS 101 HB2 0.02 -0.34 0.26 -0.04 1.87 1.77 3kz4B1 LYS 101 HB3 0.02 0.08 0.08 -0.04 1.79 1.94 3kz4B1 LYS 101 HG2 0.05 0.10 0.08 -0.04 1.46 1.66 3kz4B1 LYS 101 HG3 0.04 -0.05 0.15 -0.04 1.46 1.55 3kz4B1 LYS 101 HD2 0.06 0.06 0.04 -0.04 1.69 1.80 3kz4B1 LYS 101 HD3 0.04 -0.01 0.04 -0.04 1.68 1.71 3kz4B1 LYS 101 HE2 0.02 -0.03 0.06 -0.04 2.99 3.00 3kz4B1 LYS 101 HE3 0.01 -0.06 0.08 -0.04 2.99 2.97 3kz4B1 GLU 102 H 0.00 0.08 0.06 -0.55 8.60 8.21 3kz4B1 GLU 102 HA -0.03 0.06 0.33 -0.75 4.29 3.90 3kz4B1 GLU 102 HB2 -0.00 -0.05 0.02 -0.04 2.09 2.02 3kz4B1 GLU 102 HB3 -0.01 0.06 -0.03 -0.04 1.99 1.96 3kz4B1 GLU 102 HG2 -0.02 0.07 0.05 -0.04 2.34 2.41 3kz4B1 GLU 102 HG3 -0.00 -0.07 0.12 -0.04 2.34 2.34 3kz4B1 SER 103 H 0.01 0.00 -0.47 -0.55 8.46 7.46 3kz4B1 SER 103 HA -0.01 -0.02 0.26 -0.75 4.49 3.96 3kz4B1 SER 103 HB2 0.06 -0.11 -0.00 -0.04 3.95 3.86 3kz4B1 SER 103 HB3 0.07 0.27 -0.15 -0.04 3.93 4.09 3kz4B1 ILE 104 H -0.03 0.57 -0.53 -0.55 8.25 7.70 3kz4B1 ILE 104 HA -0.20 0.02 0.40 -0.75 4.18 3.64 3kz4B1 ILE 104 HB -0.08 -0.08 0.10 -0.04 1.89 1.79 3kz4B1 ILE 104 HG12 -0.02 -0.08 0.05 -0.04 1.49 1.40 3kz4B1 ILE 104 HG13 0.00 0.14 0.10 -0.04 1.21 1.41 3kz4B1 ILE 104 HG23 -0.16 -0.01 -0.01 -0.04 0.93 0.71 3kz4B1 ILE 104 HD13 0.02 -0.01 0.05 -0.04 0.88 0.90 3kz4B1 LEU 105 H -0.08 0.21 0.03 -0.55 8.37 7.99 3kz4B1 LEU 105 HA -0.11 0.03 0.32 -0.75 4.35 3.84 3kz4B1 LEU 105 HB2 -0.06 -0.03 0.10 -0.04 1.64 1.61 3kz4B1 LEU 105 HB3 -0.06 -0.02 0.12 -0.04 1.64 1.64 3kz4B1 LEU 105 HG -0.04 -0.02 -0.20 -0.04 1.64 1.34 3kz4B1 LEU 105 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.85 3kz4B1 LEU 105 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.80 3kz4B1 LYS 106 H -0.08 0.19 -0.21 -0.55 8.42 7.77 3kz4B1 LYS 106 HA -0.07 -0.02 0.34 -0.75 4.32 3.82 3kz4B1 LYS 106 HB2 -0.06 -0.06 0.06 -0.04 1.87 1.78 3kz4B1 LYS 106 HB3 -0.09 0.13 0.07 -0.04 1.79 1.86 3kz4B1 LYS 106 HG2 -0.05 -0.03 -0.04 -0.04 1.46 1.30 3kz4B1 LYS 106 HG3 -0.09 0.04 -0.18 -0.04 1.46 1.19 3kz4B1 LYS 106 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 3kz4B1 LYS 106 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.56 3kz4B1 LYS 106 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.86 3kz4B1 LYS 106 HE3 -0.04 0.04 -0.06 -0.04 2.99 2.90 3kz4B1 LYS 107 H -0.19 0.34 -0.13 -0.55 8.42 7.89 3kz4B1 LYS 107 HA -0.31 -0.04 0.32 -0.75 4.32 3.53 3kz4B1 LYS 107 HB2 -0.29 0.23 0.16 -0.04 1.87 1.93 3kz4B1 LYS 107 HB3 -0.35 -0.08 0.12 -0.04 1.79 1.43 3kz4B1 LYS 107 HG2 -0.28 0.09 0.13 -0.04 1.46 1.37 3kz4B1 LYS 107 HG3 -0.55 -0.04 0.02 -0.04 1.46 0.85 3kz4B1 LYS 107 HD2 -0.34 -0.00 0.01 -0.04 1.69 1.31 3kz4B1 LYS 107 HD3 -0.28 -0.03 0.02 -0.04 1.68 1.35 3kz4B1 LYS 107 HE2 -0.17 -0.02 -0.03 -0.04 2.99 2.73 3kz4B1 LYS 107 HE3 -0.74 -0.01 -0.07 -0.04 2.99 2.12 3kz4B1 LEU 108 H -0.18 0.62 -0.44 -0.55 8.37 7.82 3kz4B1 LEU 108 HA -0.18 0.15 0.91 -0.75 4.35 4.48 3kz4B1 LEU 108 HB2 -0.18 0.03 0.23 -0.04 1.64 1.68 3kz4B1 LEU 108 HB3 -0.23 -0.02 0.04 -0.04 1.64 1.39 3kz4B1 LEU 108 HG -0.32 -0.04 -0.01 -0.04 1.64 1.23 3kz4B1 LEU 108 HD13 -0.43 0.01 -0.04 -0.04 0.93 0.43 3kz4B1 LEU 108 HD23 -0.23 -0.10 -0.09 -0.04 0.89 0.43 3kz4B1 GLU 109 H -0.11 0.30 0.20 -0.55 8.60 8.44 3kz4B1 GLU 109 HA -0.10 0.04 0.41 -0.75 4.29 3.88 3kz4B1 GLU 109 HB2 -0.02 -0.00 0.06 -0.04 2.09 2.09 3kz4B1 GLU 109 HB3 0.06 -0.03 0.09 -0.04 1.99 2.07 3kz4B1 GLU 109 HG2 -0.02 0.03 0.07 -0.04 2.34 2.38 3kz4B1 GLU 109 HG3 -0.03 0.04 0.03 -0.04 2.34 2.34 3kz4B1 ASP 110 H -0.12 0.31 -0.78 -0.55 8.40 7.27 3kz4B1 ASP 110 HA -0.05 -0.01 0.43 -0.75 4.63 4.25 3kz4B1 ASP 110 HB2 -0.11 -0.02 -0.05 -0.04 2.71 2.48 3kz4B1 ASP 110 HB3 -0.21 0.08 -0.11 -0.04 2.70 2.42 3kz4B1 ILE 111 H -0.09 0.61 -0.06 -0.55 8.25 8.15 3kz4B1 ILE 111 HA 0.00 -0.03 0.59 -0.75 4.18 3.99 3kz4B1 ILE 111 HB 0.03 -0.05 0.18 -0.04 1.89 2.00 3kz4B1 ILE 111 HG12 -0.11 -0.01 0.18 -0.04 1.49 1.51 3kz4B1 ILE 111 HG13 -0.10 0.11 0.43 -0.04 1.21 1.61 3kz4B1 ILE 111 HG23 0.13 -0.02 0.05 -0.04 0.93 1.05 3kz4B1 ILE 111 HD13 0.10 -0.04 0.15 -0.04 0.88 1.05 3kz4B1 LYS 112 H 0.03 0.11 0.16 -0.55 8.42 8.16 3kz4B1 LYS 112 HA 0.02 0.14 0.82 -0.75 4.32 4.55 3kz4B1 LYS 112 HB2 0.01 0.06 0.08 -0.04 1.87 1.98 3kz4B1 LYS 112 HB3 0.01 0.01 0.20 -0.04 1.79 1.98 3kz4B1 LYS 112 HG2 0.02 -0.02 0.11 -0.04 1.46 1.53 3kz4B1 LYS 112 HG3 0.01 0.05 -0.01 -0.04 1.46 1.48 3kz4B1 LYS 112 HD2 0.01 -0.00 0.07 -0.04 1.69 1.72 3kz4B1 LYS 112 HD3 0.01 -0.08 0.03 -0.04 1.68 1.61 3kz4B1 LYS 112 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 3kz4B1 LYS 112 HE3 0.01 0.07 0.04 -0.04 2.99 3.06 3kz4B1 PRO 113 HA 0.01 0.02 0.32 -0.51 4.44 4.28 3kz4B1 PRO 113 HB2 0.02 -0.03 0.06 -0.04 2.28 2.28 3kz4B1 PRO 113 HB3 0.01 0.04 0.01 -0.04 2.02 2.04 3kz4B1 PRO 113 HG2 0.04 -0.02 -0.15 -0.04 2.03 1.85 3kz4B1 PRO 113 HG3 0.03 0.04 0.00 -0.04 2.03 2.07 3kz4B1 PRO 113 HD2 0.02 0.16 -0.11 -0.04 3.68 3.71 3kz4B1 PRO 113 HD3 0.03 -0.10 -0.87 -0.04 3.65 2.67 3kz4B1 GLU 114 H 0.02 0.00 -0.31 -0.55 8.60 7.77 3kz4B1 GLU 114 HA 0.02 0.02 0.47 -0.75 4.29 4.06 3kz4B1 GLU 114 HB2 0.03 -0.02 0.11 -0.04 2.09 2.17 3kz4B1 GLU 114 HB3 0.04 -0.06 0.04 -0.04 1.99 1.97 3kz4B1 GLU 114 HG2 0.04 0.08 0.05 -0.04 2.34 2.46 3kz4B1 GLU 114 HG3 0.03 -0.02 0.06 -0.04 2.34 2.38 3kz4B1 GLN 115 H 0.02 0.24 0.28 -0.55 8.47 8.46 3kz4B1 GLN 115 HA 0.01 0.04 0.74 -0.75 4.36 4.40 3kz4B1 GLN 115 HB2 -0.01 -0.03 0.07 -0.04 2.15 2.14 3kz4B1 GLN 115 HB3 -0.00 0.15 -0.15 -0.04 2.02 1.97 3kz4B1 GLN 115 HG2 -0.01 -0.09 0.15 -0.04 2.40 2.41 3kz4B1 GLN 115 HG3 -0.02 0.01 -0.14 -0.04 2.39 2.19 3kz4B1 GLN 115 HE21 -0.02 -0.06 0.04 -0.04 6.97 6.89 3kz4B1 GLN 115 HE22 -0.02 -0.07 0.07 -0.04 7.69 7.63 3kz4B1 ALA 116 H 0.01 0.10 0.14 -0.55 8.40 8.09 3kz4B1 ALA 116 HA 0.05 0.11 0.61 -0.75 4.34 4.35 3kz4B1 ALA 116 HB3 0.04 -0.01 0.03 -0.04 1.41 1.43 3kz4B1 LYS 117 H -0.03 0.18 0.13 -0.55 8.42 8.14 3kz4B1 LYS 117 HA -0.12 0.14 0.91 -0.75 4.32 4.49 3kz4B1 LYS 117 HB2 -0.11 -0.06 0.19 -0.04 1.87 1.85 3kz4B1 LYS 117 HB3 -0.15 0.04 0.08 -0.04 1.79 1.72 3kz4B1 LYS 117 HG2 -0.06 0.04 -0.49 -0.04 1.46 0.91 3kz4B1 LYS 117 HG3 -0.07 0.04 -0.04 -0.04 1.46 1.36 3kz4B1 LYS 117 HD2 -0.09 0.12 -0.05 -0.04 1.69 1.64 3kz4B1 LYS 117 HD3 -0.08 -0.06 0.08 -0.04 1.68 1.57 3kz4B1 LYS 117 HE2 -0.05 -0.06 -0.02 -0.04 2.99 2.83 3kz4B1 LYS 117 HE3 -0.06 0.02 -0.00 -0.04 2.99 2.91 3kz4B1 LYS 118 H -0.20 0.19 0.14 -0.55 8.42 8.00 3kz4B1 LYS 118 HA -0.66 0.31 0.78 -0.75 4.32 3.99 3kz4B1 LYS 118 HB2 -0.44 -0.02 -0.17 -0.04 1.87 1.19 3kz4B1 LYS 118 HB3 -0.15 -0.03 -0.03 -0.04 1.79 1.54 3kz4B1 LYS 118 HG2 -0.10 -0.06 0.19 -0.04 1.46 1.44 3kz4B1 LYS 118 HG3 -0.18 0.06 0.13 -0.04 1.46 1.42 3kz4B1 LYS 118 HD2 0.08 0.01 0.00 -0.04 1.69 1.73 3kz4B1 LYS 118 HD3 0.22 -0.04 -0.05 -0.04 1.68 1.76 3kz4B1 LYS 118 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 3kz4B1 LYS 118 HE3 -0.00 0.03 -0.07 -0.04 2.99 2.90 3kz4B1 GLN 119 H -0.14 0.24 0.23 -0.55 8.47 8.24 3kz4B1 GLN 119 HA -0.08 0.01 0.45 -0.75 4.36 3.98 3kz4B1 GLN 119 HB2 -0.08 -0.09 0.09 -0.04 2.15 2.02 3kz4B1 GLN 119 HB3 -0.11 0.20 -0.18 -0.04 2.02 1.90 3kz4B1 GLN 119 HG2 -0.08 0.01 -0.07 -0.04 2.40 2.22 3kz4B1 GLN 119 HG3 -0.05 0.03 -0.32 -0.04 2.39 2.01 3kz4B1 GLN 119 HE21 -0.07 -0.03 -0.12 -0.04 6.97 6.71 3kz4B1 GLN 119 HE22 -0.04 -0.13 -0.28 -0.04 7.69 7.21 3kz4B1 THR 120 H -0.04 0.06 0.10 -0.55 8.28 7.86 3kz4B1 THR 120 HA -0.01 0.26 0.86 -0.75 4.39 4.75 3kz4B1 THR 120 HB -0.00 -0.23 0.28 -0.04 4.32 4.33 3kz4B1 THR 120 HG23 0.00 0.02 0.03 -0.04 1.22 1.23 3kz4B1 LYS 121 H 0.01 0.03 0.15 -0.55 8.42 8.06 3kz4B1 LYS 121 HA 0.04 -0.06 0.36 -0.75 4.32 3.90 3kz4B1 LYS 121 HB2 0.09 -0.14 0.09 -0.04 1.87 1.87 3kz4B1 LYS 121 HB3 0.05 0.01 0.17 -0.04 1.79 1.98 3kz4B1 LYS 121 HG2 0.03 -0.01 0.08 -0.04 1.46 1.52 3kz4B1 LYS 121 HG3 0.12 0.10 -0.09 -0.04 1.46 1.54 3kz4B1 LYS 121 HD2 0.17 -0.07 0.02 -0.04 1.69 1.76 3kz4B1 LYS 121 HD3 0.08 -0.01 0.04 -0.04 1.68 1.75 3kz4B1 LYS 121 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 3kz4B1 LYS 121 HE3 0.18 0.06 -0.01 -0.04 2.99 3.17 3kz4B1 LEU 122 H 0.06 -0.04 0.17 -0.55 8.37 8.00 3kz4B1 LEU 122 HA 0.05 0.19 0.40 -0.75 4.35 4.23 3kz4B1 LEU 122 HB2 0.07 -0.18 0.05 -0.04 1.64 1.54 3kz4B1 LEU 122 HB3 0.08 0.08 -0.09 -0.04 1.64 1.67 3kz4B1 LEU 122 HG 0.05 -0.11 0.05 -0.04 1.64 1.59 3kz4B1 LEU 122 HD13 0.07 -0.04 -0.04 -0.04 0.93 0.89 3kz4B1 LEU 122 HD23 0.04 0.06 -0.07 -0.04 0.89 0.88 3kz4B1 PHE 123 H 0.13 -0.16 -0.24 -0.55 8.34 7.52 3kz4B1 PHE 123 HA 0.03 -0.10 0.30 -0.75 4.62 4.10 3kz4B1 PHE 123 HB2 -0.05 0.05 -0.28 -0.04 3.15 2.83 3kz4B1 PHE 123 HB3 -0.09 0.31 0.37 -0.04 3.06 3.61 3kz4B1 PHE 123 HD2 -0.03 -0.06 -0.02 -0.04 7.28 7.13 3kz4B1 PHE 123 HE2 0.03 -0.03 -0.06 -0.04 7.38 7.28 3kz4B1 PHE 123 HZ 0.07 -0.02 -0.08 -0.04 7.32 7.25 3kz4B1 ARG 124 H -0.23 0.16 0.08 -0.55 8.46 7.92 3kz4B1 ARG 124 HA -0.25 0.21 0.66 -0.75 4.34 4.21 3kz4B1 ARG 124 HB2 0.05 -0.07 0.07 -0.04 1.90 1.91 3kz4B1 ARG 124 HB3 0.02 0.02 -0.28 -0.04 1.80 1.52 3kz4B1 ARG 124 HG2 0.01 -0.02 -0.33 -0.04 1.67 1.29 3kz4B1 ARG 124 HG3 0.13 -0.08 -0.34 -0.04 1.67 1.34 3kz4B1 ARG 124 HD2 0.09 -0.01 -0.22 -0.04 3.22 3.03 3kz4B1 ARG 124 HD3 0.13 0.14 -0.11 -0.04 3.22 3.34 3kz4B1 ILE 125 H 0.17 -0.02 0.12 -0.55 8.25 7.96 3kz4B1 ILE 125 HA -0.12 0.28 0.98 -0.75 4.18 4.56 3kz4B1 ILE 125 HB -0.31 -0.09 0.05 -0.04 1.89 1.51 3kz4B1 ILE 125 HG12 -0.24 0.02 -0.10 -0.04 1.49 1.13 3kz4B1 ILE 125 HG13 -0.16 0.11 -0.11 -0.04 1.21 1.01 3kz4B1 ILE 125 HG23 -0.49 0.02 -0.15 -0.04 0.93 0.27 3kz4B1 ILE 125 HD13 -0.21 -0.09 -0.53 -0.04 0.88 0.01 3kz4B1 PHE 126 H 1.01 0.00 0.15 -0.55 8.34 8.95 3kz4B1 PHE 126 HA 0.05 0.12 1.31 -0.75 4.62 5.34 3kz4B1 PHE 126 HB2 0.28 0.04 -0.08 -0.04 3.15 3.36 3kz4B1 PHE 126 HB3 0.06 0.05 -0.39 -0.04 3.06 2.74 3kz4B1 PHE 126 HD2 -0.09 0.03 0.03 -0.04 7.28 7.21 3kz4B1 PHE 126 HE2 -0.27 0.01 -0.07 -0.04 7.38 7.01 3kz4B1 PHE 126 HZ -0.26 -0.02 -0.06 -0.04 7.32 6.95 3kz4B1 GLU 127 H 0.18 0.18 0.23 -0.55 8.60 8.64 3kz4B1 GLU 127 HA 0.04 0.12 0.63 -0.75 4.29 4.32 3kz4B1 GLU 127 HB2 -0.02 0.05 0.08 -0.04 2.09 2.16 3kz4B1 GLU 127 HB3 0.05 -0.07 0.02 -0.04 1.99 1.95 3kz4B1 GLU 127 HG2 0.07 -0.01 -0.01 -0.04 2.34 2.35 3kz4B1 GLU 127 HG3 0.02 0.07 -0.40 -0.04 2.34 1.99 3kz4B1 PRO 128 HA -0.23 0.18 1.07 -0.51 4.44 4.95 3kz4B1 PRO 128 HB2 -0.69 0.05 -0.11 -0.04 2.28 1.49 3kz4B1 PRO 128 HB3 -1.77 -0.01 -0.12 -0.04 2.02 0.08 3kz4B1 PRO 128 HG2 -0.55 0.00 0.11 -0.04 2.03 1.55 3kz4B1 PRO 128 HG3 -1.11 0.01 -0.01 -0.04 2.03 0.88 3kz4B1 PRO 128 HD2 -0.29 0.03 0.21 -0.04 3.68 3.59 3kz4B1 PRO 128 HD3 -0.56 0.20 0.07 -0.04 3.65 3.32 3kz4B1 ARG 129 H 0.03 0.32 0.19 -0.55 8.46 8.46 3kz4B1 ARG 129 HA 0.15 0.14 0.94 -0.75 4.34 4.81 3kz4B1 ARG 129 HB2 0.03 0.05 0.00 -0.04 1.90 1.94 3kz4B1 ARG 129 HB3 0.00 0.00 0.10 -0.04 1.80 1.87 3kz4B1 ARG 129 HG2 0.04 -0.02 -0.11 -0.04 1.67 1.54 3kz4B1 ARG 129 HG3 0.04 -0.05 -0.34 -0.04 1.67 1.28 3kz4B1 ARG 129 HD2 0.04 0.03 -0.08 -0.04 3.22 3.17 3kz4B1 ARG 129 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 3kz4B1 GLN 130 H -0.12 0.04 0.13 -0.55 8.47 7.97 3kz4B1 GLN 130 HA -0.68 0.20 0.51 -0.75 4.36 3.63 3kz4B1 GLN 130 HB2 -0.32 -0.06 0.01 -0.04 2.15 1.73 3kz4B1 GLN 130 HB3 -0.56 0.02 0.07 -0.04 2.02 1.52 3kz4B1 GLN 130 HG2 -2.40 0.06 -0.02 -0.04 2.40 -0.01 3kz4B1 GLN 130 HG3 -0.52 -0.06 0.04 -0.04 2.39 1.81 3kz4B1 GLN 130 HE21 -0.08 -0.01 -0.02 -0.04 6.97 6.82 3kz4B1 GLN 130 HE22 -0.06 -0.02 -0.01 -0.04 7.69 7.56 3kz4B1 LEU 131 H -0.32 0.33 0.08 -0.55 8.37 7.92 3kz4B1 LEU 131 HA -0.18 0.07 0.47 -0.75 4.35 3.95 3kz4B1 LEU 131 HB2 -0.21 -0.01 -0.18 -0.04 1.64 1.20 3kz4B1 LEU 131 HB3 -0.26 0.09 -0.08 -0.04 1.64 1.35 3kz4B1 LEU 131 HG -0.07 0.12 -0.41 -0.04 1.64 1.24 3kz4B1 LEU 131 HD13 -0.12 -0.02 -0.10 -0.04 0.93 0.65 3kz4B1 LEU 131 HD23 -0.10 -0.02 0.12 -0.04 0.89 0.84 3kz4B1 PRO 132 HA -0.28 0.08 0.63 -0.51 4.44 4.37 3kz4B1 PRO 132 HB2 -0.46 -0.03 -0.03 -0.04 2.28 1.72 3kz4B1 PRO 132 HB3 -0.22 0.00 0.06 -0.04 2.02 1.83 3kz4B1 PRO 132 HG2 -0.29 0.09 0.12 -0.04 2.03 1.91 3kz4B1 PRO 132 HG3 -0.16 0.01 0.06 -0.04 2.03 1.90 3kz4B1 PRO 132 HD2 -0.19 0.15 0.21 -0.04 3.68 3.80 3kz4B1 PRO 132 HD3 -0.17 0.10 0.11 -0.04 3.65 3.65 3kz4B1 ILE 133 H -0.29 0.25 0.22 -0.55 8.25 7.88 3kz4B1 ILE 133 HA -0.32 0.33 0.91 -0.75 4.18 4.34 3kz4B1 ILE 133 HB -0.10 -0.04 0.06 -0.04 1.89 1.77 3kz4B1 ILE 133 HG12 -0.15 0.08 -0.22 -0.04 1.49 1.16 3kz4B1 ILE 133 HG13 -0.15 0.12 -0.37 -0.04 1.21 0.77 3kz4B1 ILE 133 HG23 0.02 -0.03 -0.36 -0.04 0.93 0.52 3kz4B1 ILE 133 HD13 0.22 -0.04 -0.13 -0.04 0.88 0.89 3kz4B1 TYR 134 H 0.08 0.54 0.10 -0.55 8.29 8.46 3kz4B1 TYR 134 HA -0.01 0.20 1.10 -0.75 4.56 5.10 3kz4B1 TYR 134 HB2 0.03 -0.03 -0.09 -0.04 3.06 2.94 3kz4B1 TYR 134 HB3 -0.01 0.07 -0.59 -0.04 2.98 2.42 3kz4B1 TYR 134 HD2 -0.03 0.02 -0.29 -0.04 7.15 6.82 3kz4B1 TYR 134 HE2 -0.09 0.04 -0.25 -0.04 6.85 6.51 3kz4B1 ARG 135 H 0.09 0.12 0.14 -0.55 8.46 8.26 3kz4B1 ARG 135 HA 0.08 0.00 0.38 -0.75 4.34 4.05 3kz4B1 ARG 135 HB2 0.05 -0.01 0.13 -0.04 1.90 2.03 3kz4B1 ARG 135 HB3 0.05 -0.01 0.16 -0.04 1.80 1.96 3kz4B1 ARG 135 HG2 0.08 0.27 -0.55 -0.04 1.67 1.42 3kz4B1 ARG 135 HG3 0.05 -0.02 -0.01 -0.04 1.67 1.64 3kz4B1 ARG 135 HD2 0.06 -0.14 -0.09 -0.04 3.22 3.01 3kz4B1 ARG 135 HD3 0.04 0.08 -0.08 -0.04 3.22 3.23 3kz4B1 ALA 136 H 0.07 0.08 0.12 -0.55 8.40 8.12 3kz4B1 ALA 136 HA 0.12 0.01 0.36 -0.75 4.34 4.08 3kz4B1 ALA 136 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 3kz4B1 ASN 137 H 0.43 0.10 0.17 -0.55 8.53 8.69 3kz4B1 ASN 137 HA 0.05 -0.02 0.33 -0.75 4.76 4.37 3kz4B1 ASN 137 HB2 0.19 -0.03 -0.01 -0.04 2.88 2.99 3kz4B1 ASN 137 HB3 0.12 0.23 -0.18 -0.04 2.79 2.92 3kz4B1 ASN 137 HD21 0.02 -0.00 0.08 -0.04 7.03 7.09 3kz4B1 ASN 137 HD22 -0.05 -0.01 0.07 -0.04 7.74 7.71 3kz4B1 GLY 138 H 0.13 0.29 -0.12 -0.55 8.43 8.19 3kz4B1 GLY 138 HA2 0.06 0.17 0.81 -0.51 4.01 4.53 3kz4B1 GLY 138 HA3 0.10 -0.05 0.15 -0.51 4.01 3.71 3kz4B1 GLU 139 H 0.05 0.10 0.12 -0.55 8.60 8.33 3kz4B1 GLU 139 HA 0.08 0.22 0.58 -0.75 4.29 4.41 3kz4B1 GLU 139 HB2 0.01 0.02 -0.08 -0.04 2.09 2.01 3kz4B1 GLU 139 HB3 -0.00 -0.02 0.15 -0.04 1.99 2.08 3kz4B1 GLU 139 HG2 -0.03 0.01 0.03 -0.04 2.34 2.31 3kz4B1 GLU 139 HG3 -0.04 0.06 -0.07 -0.04 2.34 2.24 3kz4B1 LYS 140 H 0.04 0.16 0.05 -0.55 8.42 8.12 3kz4B1 LYS 140 HA -0.20 0.10 0.32 -0.75 4.32 3.79 3kz4B1 LYS 140 HB2 -0.06 0.02 0.23 -0.04 1.87 2.02 3kz4B1 LYS 140 HB3 -0.13 0.05 0.09 -0.04 1.79 1.76 3kz4B1 LYS 140 HG2 0.02 -0.07 0.09 -0.04 1.46 1.46 3kz4B1 LYS 140 HG3 -0.03 0.03 0.06 -0.04 1.46 1.49 3kz4B1 LYS 140 HD2 -0.10 0.05 0.01 -0.04 1.69 1.60 3kz4B1 LYS 140 HD3 -0.15 0.02 -0.05 -0.04 1.68 1.46 3kz4B1 LYS 140 HE2 0.07 -0.10 -0.02 -0.04 2.99 2.89 3kz4B1 LYS 140 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 3kz4B1 GLU 141 H -0.06 0.59 0.51 -0.55 8.60 9.09 3kz4B1 GLU 141 HA -0.00 -0.03 0.31 -0.75 4.29 3.81 3kz4B1 GLU 141 HB2 0.00 -0.07 0.28 -0.04 2.09 2.26 3kz4B1 GLU 141 HB3 -0.04 0.04 0.16 -0.04 1.99 2.11 3kz4B1 GLU 141 HG2 -0.01 -0.03 0.14 -0.04 2.34 2.41 3kz4B1 GLU 141 HG3 0.01 -0.01 0.15 -0.04 2.34 2.45 3kz4B1 LEU 142 H -0.08 -0.08 -1.34 -0.55 8.37 6.32 3kz4B1 LEU 142 HA -0.06 -0.01 0.29 -0.75 4.35 3.82 3kz4B1 LEU 142 HB2 -0.03 0.20 0.62 -0.04 1.64 2.39 3kz4B1 LEU 142 HB3 -0.03 -0.08 0.09 -0.04 1.64 1.58 3kz4B1 LEU 142 HG -0.02 0.06 -0.45 -0.04 1.64 1.19 3kz4B1 LEU 142 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 3kz4B1 LEU 142 HD23 -0.03 -0.03 0.03 -0.04 0.89 0.82 3kz4B1 ARG 143 H -0.05 0.11 -0.58 -0.55 8.46 7.39 3kz4B1 ARG 143 HA -0.06 0.07 0.43 -0.75 4.34 4.03 3kz4B1 ARG 143 HB2 -0.02 0.04 0.05 -0.04 1.90 1.93 3kz4B1 ARG 143 HB3 -0.03 -0.03 0.02 -0.04 1.80 1.72 3kz4B1 ARG 143 HG2 -0.04 -0.07 -0.19 -0.04 1.67 1.32 3kz4B1 ARG 143 HG3 -0.01 0.03 0.00 -0.04 1.67 1.65 3kz4B1 ARG 143 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 3kz4B1 ARG 143 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.19 3kz4B1 ASN 144 H -0.14 0.16 0.02 -0.55 8.53 8.02 3kz4B1 ASN 144 HA -0.20 0.27 0.90 -0.75 4.76 4.98 3kz4B1 ASN 144 HB2 -0.28 -0.04 0.13 -0.04 2.88 2.65 3kz4B1 ASN 144 HB3 -0.35 -0.08 0.09 -0.04 2.79 2.41 3kz4B1 ASN 144 HD21 -0.13 -0.03 -0.11 -0.04 7.03 6.72 3kz4B1 ASN 144 HD22 -0.15 -0.03 -0.07 -0.04 7.74 7.45 3kz4B1 ARG 145 H -0.07 0.08 -0.07 -0.55 8.46 7.86 3kz4B1 ARG 145 HA -0.03 0.02 0.40 -0.75 4.34 3.98 3kz4B1 ARG 145 HB2 0.18 -0.02 0.03 -0.04 1.90 2.05 3kz4B1 ARG 145 HB3 0.37 0.08 -0.16 -0.04 1.80 2.05 3kz4B1 ARG 145 HG2 0.13 0.02 0.09 -0.04 1.67 1.87 3kz4B1 ARG 145 HG3 0.08 -0.04 0.03 -0.04 1.67 1.70 3kz4B1 ARG 145 HD2 0.18 -0.02 -0.04 -0.04 3.22 3.29 3kz4B1 ARG 145 HD3 0.08 0.03 -0.01 -0.04 3.22 3.27 3kz4B1 TRP 146 H 0.36 0.08 0.17 -0.55 7.97 8.04 3kz4B1 TRP 146 HA 0.07 0.31 0.84 -0.75 4.62 5.08 3kz4B1 TRP 146 HB2 0.15 -0.08 0.13 -0.04 3.23 3.39 3kz4B1 TRP 146 HB3 -0.19 0.07 -0.10 -0.04 3.23 2.97 3kz4B1 TRP 146 HD1 0.06 -0.06 0.07 -0.04 7.22 7.25 3kz4B1 TRP 146 HE1 -0.01 -0.00 -0.01 -0.04 10.20 10.14 3kz4B1 TRP 146 HE3 -0.18 0.10 -0.45 -0.04 7.59 7.02 3kz4B1 TRP 146 HZ2 -0.04 -0.01 -0.07 -0.04 7.44 7.29 3kz4B1 TRP 146 HZ3 -0.11 0.02 -0.08 -0.04 7.13 6.92 3kz4B1 TRP 146 HH2 -0.06 -0.02 -0.07 -0.04 7.19 7.01 3kz4B1 TYR 147 H 0.30 0.52 0.21 -0.55 8.29 8.77 3kz4B1 TYR 147 HA 0.20 0.10 0.82 -0.75 4.56 4.93 3kz4B1 TYR 147 HB2 0.07 0.02 -0.08 -0.04 3.06 3.03 3kz4B1 TYR 147 HB3 0.16 0.14 -0.04 -0.04 2.98 3.20 3kz4B1 TYR 147 HD2 0.09 0.09 -0.52 -0.04 7.15 6.77 3kz4B1 TYR 147 HE2 0.06 -0.06 -0.19 -0.04 6.85 6.62 3kz4B1 TRP 148 H 0.51 0.49 0.11 -0.55 7.97 8.54 3kz4B1 TRP 148 HA 0.08 0.10 0.79 -0.75 4.62 4.83 3kz4B1 TRP 148 HB2 0.10 0.01 0.09 -0.04 3.23 3.39 3kz4B1 TRP 148 HB3 -0.02 -0.01 -0.06 -0.04 3.23 3.11 3kz4B1 TRP 148 HD1 0.16 0.23 -0.34 -0.04 7.22 7.23 3kz4B1 TRP 148 HE1 0.60 -0.13 0.01 -0.04 10.20 10.64 3kz4B1 TRP 148 HE3 -0.40 0.03 -0.24 -0.04 7.59 6.94 3kz4B1 TRP 148 HZ2 0.35 -0.05 -0.05 -0.04 7.44 7.64 3kz4B1 TRP 148 HZ3 -0.24 0.24 0.10 -0.04 7.13 7.20 3kz4B1 TRP 148 HH2 -0.01 0.28 0.10 -0.04 7.19 7.51 3kz4B1 LYS 149 H 0.30 0.49 0.28 -0.55 8.42 8.94 3kz4B1 LYS 149 HA 0.24 0.21 0.71 -0.75 4.32 4.72 3kz4B1 LYS 149 HB2 0.12 -0.05 -0.05 -0.04 1.87 1.85 3kz4B1 LYS 149 HB3 0.11 -0.01 -0.03 -0.04 1.79 1.82 3kz4B1 LYS 149 HG2 0.17 0.08 -0.41 -0.04 1.46 1.26 3kz4B1 LYS 149 HG3 0.09 -0.04 -0.09 -0.04 1.46 1.38 3kz4B1 LYS 149 HD2 0.10 -0.11 0.06 -0.04 1.69 1.71 3kz4B1 LYS 149 HD3 0.15 0.13 0.20 -0.04 1.68 2.13 3kz4B1 LYS 149 HE2 0.15 0.03 -0.02 -0.04 2.99 3.10 3kz4B1 LYS 149 HE3 0.10 -0.07 -0.03 -0.04 2.99 2.94 3kz4B1 LEU 150 H 0.09 0.17 0.12 -0.55 8.37 8.20 3kz4B1 LEU 150 HA 0.04 0.08 0.63 -0.75 4.35 4.35 3kz4B1 LEU 150 HB2 -0.02 -0.11 0.04 -0.04 1.64 1.51 3kz4B1 LEU 150 HB3 -0.10 0.17 -0.14 -0.04 1.64 1.53 3kz4B1 LEU 150 HG -0.01 -0.02 -0.04 -0.04 1.64 1.54 3kz4B1 LEU 150 HD13 -0.05 -0.00 -0.16 -0.04 0.93 0.68 3kz4B1 LEU 150 HD23 -0.52 -0.00 -0.17 -0.04 0.89 0.16 3kz4B1 LYS 151 H 0.05 0.53 0.42 -0.55 8.42 8.86 3kz4B1 LYS 151 HA 0.04 -0.01 0.55 -0.75 4.32 4.15 3kz4B1 LYS 151 HB2 0.03 0.18 0.15 -0.04 1.87 2.19 3kz4B1 LYS 151 HB3 0.04 -0.06 0.06 -0.04 1.79 1.78 3kz4B1 LYS 151 HG2 0.05 -0.02 0.04 -0.04 1.46 1.49 3kz4B1 LYS 151 HG3 0.09 -0.08 0.12 -0.04 1.46 1.55 3kz4B1 LYS 151 HD2 0.05 0.04 -0.14 -0.04 1.69 1.59 3kz4B1 LYS 151 HD3 0.04 -0.00 -0.03 -0.04 1.68 1.65 3kz4B1 LYS 151 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 3kz4B1 LYS 151 HE3 0.06 -0.04 -0.12 -0.04 2.99 2.85 3kz4B1 LYS 152 H 0.03 0.06 0.14 -0.55 8.42 8.09 3kz4B1 LYS 152 HA 0.03 -0.03 0.33 -0.75 4.32 3.89 3kz4B1 LYS 152 HB2 0.04 0.23 -0.01 -0.04 1.87 2.09 3kz4B1 LYS 152 HB3 0.05 -0.02 0.17 -0.04 1.79 1.95 3kz4B1 LYS 152 HG2 0.04 -0.01 0.02 -0.04 1.46 1.47 3kz4B1 LYS 152 HG3 0.04 -0.07 -0.10 -0.04 1.46 1.28 3kz4B1 LYS 152 HD2 0.07 0.05 -0.03 -0.04 1.69 1.74 3kz4B1 LYS 152 HD3 0.06 0.01 0.00 -0.04 1.68 1.71 3kz4B1 LYS 152 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 3kz4B1 LYS 152 HE3 0.06 -0.04 -0.02 -0.04 2.99 2.95 3kz4B1 ASP 153 H 0.01 0.08 -0.08 -0.55 8.40 7.86 3kz4B1 ASP 153 HA -0.02 0.22 0.68 -0.75 4.63 4.75 3kz4B1 ASP 153 HB2 -0.01 0.01 0.03 -0.04 2.71 2.70 3kz4B1 ASP 153 HB3 0.01 0.12 0.07 -0.04 2.70 2.86 3kz4B1 THR 154 H -0.05 0.39 -0.06 -0.55 8.28 8.02 3kz4B1 THR 154 HA -0.08 0.15 0.90 -0.75 4.39 4.60 3kz4B1 THR 154 HB -0.07 -0.01 -0.05 -0.04 4.32 4.15 3kz4B1 THR 154 HG23 0.00 -0.02 -0.18 -0.04 1.22 0.98 3kz4B1 LEU 155 H -0.12 0.27 0.13 -0.55 8.37 8.10 3kz4B1 LEU 155 HA -0.47 0.19 0.93 -0.75 4.35 4.26 3kz4B1 LEU 155 HB2 -0.07 0.12 0.06 -0.04 1.64 1.71 3kz4B1 LEU 155 HB3 -0.09 -0.01 0.00 -0.04 1.64 1.50 3kz4B1 LEU 155 HG -0.13 -0.12 -0.49 -0.04 1.64 0.86 3kz4B1 LEU 155 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.79 3kz4B1 LEU 155 HD23 -0.40 0.13 -0.10 -0.04 0.89 0.47 3kz4B1 PRO 156 HA -0.02 0.09 0.43 -0.51 4.44 4.43 3kz4B1 PRO 156 HB2 0.01 -0.10 -0.24 -0.04 2.28 1.91 3kz4B1 PRO 156 HB3 0.01 0.00 0.03 -0.04 2.02 2.02 3kz4B1 PRO 156 HG2 0.02 0.18 -0.06 -0.04 2.03 2.13 3kz4B1 PRO 156 HG3 -0.05 0.04 -0.06 -0.04 2.03 1.92 3kz4B1 PRO 156 HD2 -0.07 0.06 0.02 -0.04 3.68 3.64 3kz4B1 PRO 156 HD3 -0.39 0.24 0.16 -0.04 3.65 3.62 3kz4B1 ASP 157 H 0.02 0.14 0.08 -0.55 8.40 8.09 3kz4B1 ASP 157 HA 0.02 0.17 0.71 -0.75 4.63 4.77 3kz4B1 ASP 157 HB2 0.02 -0.00 0.03 -0.04 2.71 2.72 3kz4B1 ASP 157 HB3 0.02 0.04 -0.03 -0.04 2.70 2.69 3kz4B1 GLY 158 H 0.04 0.12 -0.18 -0.55 8.43 7.86 3kz4B1 GLY 158 HA2 0.05 0.09 0.39 -0.51 4.01 4.02 3kz4B1 GLY 158 HA3 0.06 0.21 0.86 -0.51 4.01 4.63 3kz4B1 ASP 159 H 0.05 0.16 0.25 -0.55 8.40 8.30 3kz4B1 ASP 159 HA 0.03 0.06 0.38 -0.75 4.63 4.35 3kz4B1 ASP 159 HB2 0.06 -0.09 0.20 -0.04 2.71 2.85 3kz4B1 ASP 159 HB3 0.04 0.14 0.02 -0.04 2.70 2.86 3kz4B1 TYR 160 H 0.18 0.00 -0.30 -0.55 8.29 7.62 3kz4B1 TYR 160 HA -0.04 0.12 0.37 -0.75 4.56 4.25 3kz4B1 TYR 160 HB2 0.02 -0.05 0.09 -0.04 3.06 3.08 3kz4B1 TYR 160 HB3 0.02 -0.03 0.07 -0.04 2.98 3.00 3kz4B1 TYR 160 HD2 -0.06 -0.04 -0.05 -0.04 7.15 6.96 3kz4B1 TYR 160 HE2 -0.31 0.13 -0.08 -0.04 6.85 6.55 3kz4B1 ASP 161 H 0.12 0.18 -0.08 -0.55 8.40 8.08 3kz4B1 ASP 161 HA -0.05 0.03 0.34 -0.75 4.63 4.19 3kz4B1 ASP 161 HB2 0.05 0.08 -0.19 -0.04 2.71 2.61 3kz4B1 ASP 161 HB3 0.03 -0.02 -0.04 -0.04 2.70 2.64 3kz4B1 VAL 162 H 0.02 0.30 -0.64 -0.55 8.24 7.37 3kz4B1 VAL 162 HA 0.15 0.05 0.34 -0.75 4.13 3.91 3kz4B1 VAL 162 HB -0.01 0.20 0.20 -0.04 2.12 2.46 3kz4B1 VAL 162 HG13 0.10 -0.01 -0.09 -0.04 0.97 0.93 3kz4B1 VAL 162 HG23 0.04 0.04 -0.21 -0.04 0.95 0.78 3kz4B1 ARG 163 H -0.09 0.46 0.10 -0.55 8.46 8.37 3kz4B1 ARG 163 HA -0.18 -0.02 0.38 -0.75 4.34 3.76 3kz4B1 ARG 163 HB2 -0.25 0.10 0.20 -0.04 1.90 1.91 3kz4B1 ARG 163 HB3 -0.17 0.04 0.08 -0.04 1.80 1.71 3kz4B1 ARG 163 HG2 -0.20 -0.06 0.06 -0.04 1.67 1.43 3kz4B1 ARG 163 HG3 -0.11 -0.01 0.06 -0.04 1.67 1.57 3kz4B1 ARG 163 HD2 -0.11 -0.02 0.05 -0.04 3.22 3.10 3kz4B1 ARG 163 HD3 -0.09 -0.07 -0.05 -0.04 3.22 2.97 3kz4B1 GLU 164 H -0.21 0.43 -0.25 -0.55 8.60 8.02 3kz4B1 GLU 164 HA -0.09 0.01 0.36 -0.75 4.29 3.81 3kz4B1 GLU 164 HB2 -0.31 -0.00 0.05 -0.04 2.09 1.79 3kz4B1 GLU 164 HB3 -0.07 0.11 0.11 -0.04 1.99 2.10 3kz4B1 GLU 164 HG2 0.01 0.01 -0.13 -0.04 2.34 2.18 3kz4B1 GLU 164 HG3 -0.04 -0.02 0.02 -0.04 2.34 2.25 3kz4B1 TYR 165 H 0.19 0.55 -0.11 -0.55 8.29 8.37 3kz4B1 TYR 165 HA 0.04 -0.05 0.37 -0.75 4.56 4.16 3kz4B1 TYR 165 HB2 0.06 -0.00 0.20 -0.04 3.06 3.28 3kz4B1 TYR 165 HB3 0.20 0.21 0.29 -0.04 2.98 3.64 3kz4B1 TYR 165 HD2 -0.01 -0.06 0.02 -0.04 7.15 7.06 3kz4B1 TYR 165 HE2 -0.12 -0.06 -0.01 -0.04 6.85 6.63 3kz4B1 PHE 166 H 0.56 0.46 -0.05 -0.55 8.34 8.75 3kz4B1 PHE 166 HA -0.22 -0.00 0.39 -0.75 4.62 4.04 3kz4B1 PHE 166 HB2 -0.00 0.19 0.15 -0.04 3.15 3.44 3kz4B1 PHE 166 HB3 0.01 -0.04 -0.04 -0.04 3.06 2.95 3kz4B1 PHE 166 HD2 0.10 0.11 0.01 -0.04 7.28 7.46 3kz4B1 PHE 166 HE2 0.08 -0.04 0.03 -0.04 7.38 7.40 3kz4B1 PHE 166 HZ 0.04 0.08 0.06 -0.04 7.32 7.46 3kz4B1 LEU 167 H 0.11 0.49 -0.22 -0.55 8.37 8.20 3kz4B1 LEU 167 HA 0.05 -0.03 0.36 -0.75 4.35 3.97 3kz4B1 LEU 167 HB2 -0.02 0.02 0.12 -0.04 1.64 1.72 3kz4B1 LEU 167 HB3 0.00 0.49 0.26 -0.04 1.64 2.35 3kz4B1 LEU 167 HG 0.01 -0.07 -0.29 -0.04 1.64 1.25 3kz4B1 LEU 167 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.78 3kz4B1 LEU 167 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 3kz4B1 ASN 168 H -0.03 0.51 -0.17 -0.55 8.53 8.30 3kz4B1 ASN 168 HA 0.00 -0.04 0.43 -0.75 4.76 4.40 3kz4B1 ASN 168 HB2 -0.09 0.29 0.18 -0.04 2.88 3.21 3kz4B1 ASN 168 HB3 -0.03 -0.07 0.02 -0.04 2.79 2.67 3kz4B1 ASN 168 HD21 0.04 -0.06 -0.02 -0.04 7.03 6.95 3kz4B1 ASN 168 HD22 0.06 0.02 0.01 -0.04 7.74 7.79 3kz4B1 LEU 169 H -0.13 0.51 -0.23 -0.55 8.37 7.98 3kz4B1 LEU 169 HA -0.06 -0.03 0.41 -0.75 4.35 3.93 3kz4B1 LEU 169 HB2 -0.13 0.35 0.32 -0.04 1.64 2.14 3kz4B1 LEU 169 HB3 0.04 -0.06 -0.03 -0.04 1.64 1.55 3kz4B1 LEU 169 HG -0.00 -0.03 0.02 -0.04 1.64 1.58 3kz4B1 LEU 169 HD13 -0.17 -0.00 0.01 -0.04 0.93 0.72 3kz4B1 LEU 169 HD23 -0.42 -0.01 0.01 -0.04 0.89 0.43 3kz4B1 TYR 170 H 0.17 0.42 -0.13 -0.55 8.29 8.20 3kz4B1 TYR 170 HA 0.01 -0.01 0.34 -0.75 4.56 4.15 3kz4B1 TYR 170 HB2 0.04 -0.01 0.15 -0.04 3.06 3.20 3kz4B1 TYR 170 HB3 -0.02 0.07 0.11 -0.04 2.98 3.10 3kz4B1 TYR 170 HD2 0.02 -0.00 -0.07 -0.04 7.15 7.05 3kz4B1 TYR 170 HE2 0.03 -0.06 -0.11 -0.04 6.85 6.67 3kz4B1 ASP 171 H 0.08 0.37 -0.13 -0.55 8.40 8.17 3kz4B1 ASP 171 HA -0.05 0.01 0.38 -0.75 4.63 4.22 3kz4B1 ASP 171 HB2 0.03 -0.00 0.13 -0.04 2.71 2.82 3kz4B1 ASP 171 HB3 -0.00 0.07 0.09 -0.04 2.70 2.81 3kz4B1 GLN 172 H -0.02 0.65 -0.08 -0.55 8.47 8.47 3kz4B1 GLN 172 HA -0.05 -0.02 0.41 -0.75 4.36 3.94 3kz4B1 GLN 172 HB2 -0.02 0.01 0.10 -0.04 2.15 2.20 3kz4B1 GLN 172 HB3 -0.02 0.07 0.12 -0.04 2.02 2.14 3kz4B1 GLN 172 HG2 -0.07 0.01 -0.07 -0.04 2.40 2.23 3kz4B1 GLN 172 HG3 -0.04 -0.04 0.03 -0.04 2.39 2.31 3kz4B1 GLN 172 HE21 0.07 -0.04 -0.02 -0.04 6.97 6.94 3kz4B1 GLN 172 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.61 3kz4B1 VAL 173 H -0.07 0.83 -0.08 -0.55 8.24 8.37 3kz4B1 VAL 173 HA -0.13 -0.02 0.29 -0.75 4.13 3.51 3kz4B1 VAL 173 HB -0.20 0.13 0.16 -0.04 2.12 2.17 3kz4B1 VAL 173 HG13 -0.15 -0.02 -0.15 -0.04 0.97 0.61 3kz4B1 VAL 173 HG23 -0.03 0.12 -0.03 -0.04 0.95 0.96 3kz4B1 LEU 174 H -0.20 0.53 -0.16 -0.55 8.37 7.99 3kz4B1 LEU 174 HA -0.19 0.03 0.43 -0.75 4.35 3.87 3kz4B1 LEU 174 HB2 -0.15 0.09 0.14 -0.04 1.64 1.68 3kz4B1 LEU 174 HB3 -0.14 -0.04 0.01 -0.04 1.64 1.42 3kz4B1 LEU 174 HG -0.50 0.18 0.07 -0.04 1.64 1.35 3kz4B1 LEU 174 HD13 -0.26 -0.04 -0.03 -0.04 0.93 0.56 3kz4B1 LEU 174 HD23 -0.29 -0.02 -0.03 -0.04 0.89 0.51 3kz4B1 THR 175 H -0.10 0.51 -0.06 -0.55 8.28 8.09 3kz4B1 THR 175 HA -0.07 0.04 0.49 -0.75 4.39 4.10 3kz4B1 THR 175 HB -0.06 0.06 0.12 -0.04 4.32 4.39 3kz4B1 THR 175 HG23 -0.05 -0.03 0.01 -0.04 1.22 1.12 3kz4B1 GLU 176 H -0.11 0.42 -0.39 -0.55 8.60 7.97 3kz4B1 GLU 176 HA -0.10 0.10 0.71 -0.75 4.29 4.24 3kz4B1 GLU 176 HB2 -0.18 0.15 0.05 -0.04 2.09 2.07 3kz4B1 GLU 176 HB3 -0.20 -0.06 0.08 -0.04 1.99 1.78 3kz4B1 GLU 176 HG2 -0.12 -0.00 0.01 -0.04 2.34 2.19 3kz4B1 GLU 176 HG3 -0.12 -0.02 -0.06 -0.04 2.34 2.10 3kz4B1 MET 177 H -0.11 0.24 -0.53 -0.55 8.47 7.53 3kz4B1 MET 177 HA -0.11 0.02 0.28 -0.75 4.52 3.95 3kz4B1 MET 177 HB2 -0.12 0.41 0.24 -0.04 2.15 2.64 3kz4B1 MET 177 HB3 -0.12 -0.10 0.03 -0.04 2.03 1.79 3kz4B1 MET 177 HG2 -0.19 -0.03 0.00 -0.04 2.63 2.37 3kz4B1 MET 177 HG3 -0.16 -0.13 -0.02 -0.04 2.56 2.22 3kz4B1 MET 177 HE3 -0.20 -0.01 -0.12 -0.04 2.10 1.72 3kz4B1 PRO 178 HA -0.13 -0.00 0.40 -0.51 4.44 4.19 3kz4B1 PRO 178 HB2 0.12 -0.01 0.13 -0.04 2.28 2.48 3kz4B1 PRO 178 HB3 -0.06 -0.02 -0.00 -0.04 2.02 1.90 3kz4B1 PRO 178 HG2 0.22 -0.08 0.03 -0.04 2.03 2.16 3kz4B1 PRO 178 HG3 -0.01 0.13 0.09 -0.04 2.03 2.20 3kz4B1 PRO 178 HD2 0.16 -0.02 0.11 -0.04 3.68 3.89 3kz4B1 PRO 178 HD3 0.17 0.15 0.02 -0.04 3.65 3.95 3kz4B1 ASP 179 H -0.14 0.20 0.23 -0.55 8.40 8.13 3kz4B1 ASP 179 HA -0.10 0.00 0.35 -0.75 4.63 4.12 3kz4B1 ASP 179 HB2 -0.08 -0.02 0.20 -0.04 2.71 2.76 3kz4B1 ASP 179 HB3 -0.04 -0.01 0.15 -0.04 2.70 2.76 3kz4B1 TYR 180 H -0.32 0.23 -0.33 -0.55 8.29 7.33 3kz4B1 TYR 180 HA -0.14 0.14 0.63 -0.75 4.56 4.43 3kz4B1 TYR 180 HB2 -0.35 -0.04 0.10 -0.04 3.06 2.73 3kz4B1 TYR 180 HB3 -0.20 0.06 -0.36 -0.04 2.98 2.43 3kz4B1 TYR 180 HD2 -0.19 0.04 -0.24 -0.04 7.15 6.71 3kz4B1 TYR 180 HE2 -0.10 -0.10 -0.14 -0.04 6.85 6.47 3kz4B1 LEU 181 H 0.15 0.23 0.21 -0.55 8.37 8.41 3kz4B1 LEU 181 HA 0.11 0.01 0.50 -0.75 4.35 4.21 3kz4B1 LEU 181 HB2 0.05 0.07 -0.25 -0.04 1.64 1.47 3kz4B1 LEU 181 HB3 0.05 -0.03 -0.08 -0.04 1.64 1.53 3kz4B1 LEU 181 HG -0.07 0.27 0.15 -0.04 1.64 1.95 3kz4B1 LEU 181 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 3kz4B1 LEU 181 HD23 -0.03 -0.01 0.19 -0.04 0.89 1.00 3kz4B1 LEU 182 H 0.09 0.33 0.22 -0.55 8.37 8.47 3kz4B1 LEU 182 HA 0.10 0.20 0.74 -0.75 4.35 4.64 3kz4B1 LEU 182 HB2 0.12 0.02 -0.16 -0.04 1.64 1.58 3kz4B1 LEU 182 HB3 0.09 -0.04 -0.05 -0.04 1.64 1.60 3kz4B1 LEU 182 HG 0.25 0.13 -0.06 -0.04 1.64 1.92 3kz4B1 LEU 182 HD13 0.13 -0.13 0.08 -0.04 0.93 0.97 3kz4B1 LEU 182 HD23 0.06 -0.07 0.22 -0.04 0.89 1.06 3kz4B1 LEU 183 H -0.01 0.20 0.16 -0.55 8.37 8.18 3kz4B1 LEU 183 HA -0.11 0.38 1.18 -0.75 4.35 5.05 3kz4B1 LEU 183 HB2 -0.22 0.10 0.09 -0.04 1.64 1.57 3kz4B1 LEU 183 HB3 -0.79 -0.00 -0.11 -0.04 1.64 0.70 3kz4B1 LEU 183 HG -0.06 0.00 -0.26 -0.04 1.64 1.27 3kz4B1 LEU 183 HD13 -0.10 0.02 -0.09 -0.04 0.93 0.72 3kz4B1 LEU 183 HD23 -0.14 0.04 -0.04 -0.04 0.89 0.71 3kz4B1 LYS 184 H -0.06 0.14 0.15 -0.55 8.42 8.09 3kz4B1 LYS 184 HA -0.02 0.08 0.41 -0.75 4.32 4.04 3kz4B1 LYS 184 HB2 0.06 0.04 0.15 -0.04 1.87 2.08 3kz4B1 LYS 184 HB3 0.03 -0.01 0.06 -0.04 1.79 1.83 3kz4B1 LYS 184 HG2 0.04 0.02 -0.04 -0.04 1.46 1.45 3kz4B1 LYS 184 HG3 0.09 0.01 0.08 -0.04 1.46 1.60 3kz4B1 LYS 184 HD2 0.06 0.02 0.00 -0.04 1.69 1.73 3kz4B1 LYS 184 HD3 0.04 0.00 -0.03 -0.04 1.68 1.65 3kz4B1 LYS 184 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 3kz4B1 LYS 184 HE3 0.05 0.00 -0.01 -0.04 2.99 3.00 3kz4B1 ASP 185 H -0.01 0.00 -0.58 -0.55 8.40 7.27 3kz4B1 ASP 185 HA 0.01 0.04 0.31 -0.75 4.63 4.23 3kz4B1 ASP 185 HB2 0.01 0.11 -0.08 -0.04 2.71 2.72 3kz4B1 ASP 185 HB3 0.01 0.03 0.15 -0.04 2.70 2.85 3kz4B1 MET 186 H -0.05 0.21 -0.88 -0.55 8.47 7.20 3kz4B1 MET 186 HA -0.01 0.02 0.73 -0.75 4.52 4.51 3kz4B1 MET 186 HB2 -0.08 0.08 0.05 -0.04 2.15 2.16 3kz4B1 MET 186 HB3 -0.02 -0.11 0.21 -0.04 2.03 2.06 3kz4B1 MET 186 HG2 -0.01 -0.05 0.06 -0.04 2.63 2.59 3kz4B1 MET 186 HG3 -0.02 -0.09 -0.53 -0.04 2.56 1.88 3kz4B1 MET 186 HE3 0.01 -0.12 -0.08 -0.04 2.10 1.88 3kz4B1 ALA 187 H -0.01 0.23 0.20 -0.55 8.40 8.27 3kz4B1 ALA 187 HA 0.14 0.10 0.37 -0.75 4.34 4.20 3kz4B1 ALA 187 HB3 0.12 -0.05 0.13 -0.04 1.41 1.57 3kz4B1 VAL 188 H 0.11 0.27 0.25 -0.55 8.24 8.32 3kz4B1 VAL 188 HA 0.03 0.03 0.58 -0.75 4.13 4.02 3kz4B1 VAL 188 HB 0.04 0.03 -0.19 -0.04 2.12 1.95 3kz4B1 VAL 188 HG13 0.00 0.00 -0.12 -0.04 0.97 0.82 3kz4B1 VAL 188 HG23 0.02 0.07 -0.30 -0.04 0.95 0.70 3kz4B1 GLU 189 H 0.01 0.11 0.13 -0.55 8.60 8.29 3kz4B1 GLU 189 HA -0.01 0.16 0.60 -0.75 4.29 4.29 3kz4B1 GLU 189 HB2 -0.01 -0.06 0.16 -0.04 2.09 2.14 3kz4B1 GLU 189 HB3 -0.03 0.01 -0.10 -0.04 1.99 1.83 3kz4B1 GLU 189 HG2 -0.02 0.16 -0.01 -0.04 2.34 2.43 3kz4B1 GLU 189 HG3 -0.00 -0.04 -0.00 -0.04 2.34 2.25 3kz4B1 ASN 190 H -0.04 0.65 0.21 -0.55 8.53 8.81 3kz4B1 ASN 190 HA -0.07 -0.01 0.55 -0.75 4.76 4.47 3kz4B1 ASN 190 HB2 -0.07 -0.07 -0.12 -0.04 2.88 2.59 3kz4B1 ASN 190 HB3 -0.07 0.28 -0.13 -0.04 2.79 2.83 3kz4B1 ASN 190 HD21 -0.21 -0.09 -0.27 -0.04 7.03 6.41 3kz4B1 ASN 190 HD22 -0.16 -0.10 -0.17 -0.04 7.74 7.26 3kz4B1 LYS 191 H -0.07 0.33 -0.10 -0.55 8.42 8.03 3kz4B1 LYS 191 HA -0.06 -0.01 0.20 -0.75 4.32 3.69 3kz4B1 LYS 191 HB2 -0.11 -0.05 0.04 -0.04 1.87 1.72 3kz4B1 LYS 191 HB3 -0.08 -0.01 -0.03 -0.04 1.79 1.62 3kz4B1 LYS 191 HG2 -0.05 0.08 0.06 -0.04 1.46 1.51 3kz4B1 LYS 191 HG3 -0.04 -0.04 0.02 -0.04 1.46 1.36 3kz4B1 LYS 191 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.64 3kz4B1 LYS 191 HD3 -0.04 0.03 0.01 -0.04 1.68 1.65 3kz4B1 LYS 191 HE2 -0.02 0.00 0.02 -0.04 2.99 2.95 3kz4B1 LYS 191 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 3kz4B1 ASN 192 H -0.23 -0.06 -0.63 -0.55 8.53 7.06 3kz4B1 ASN 192 HA -0.15 0.12 0.82 -0.75 4.76 4.79 3kz4B1 ASN 192 HB2 -0.69 0.05 -0.06 -0.04 2.88 2.14 3kz4B1 ASN 192 HB3 -0.63 -0.16 0.12 -0.04 2.79 2.08 3kz4B1 ASN 192 HD21 -0.40 -0.01 -0.10 -0.04 7.03 6.48 3kz4B1 ASN 192 HD22 -0.58 0.02 -0.16 -0.04 7.74 6.98 3kz4B1 SER 193 H -0.08 -0.04 0.05 -0.55 8.46 7.85 3kz4B1 SER 193 HA 0.00 -0.19 0.37 -0.75 4.49 3.92 3kz4B1 SER 193 HB2 -0.07 -0.02 -0.03 -0.04 3.95 3.79 3kz4B1 SER 193 HB3 -0.10 0.33 -0.35 -0.04 3.93 3.77 3kz4B1 ARG 194 H 0.00 -0.00 0.01 -0.55 8.46 7.92 3kz4B1 ARG 194 HA -0.01 0.08 0.35 -0.75 4.34 4.01 3kz4B1 ARG 194 HB2 0.00 0.01 0.18 -0.04 1.90 2.05 3kz4B1 ARG 194 HB3 -0.01 -0.10 0.22 -0.04 1.80 1.87 3kz4B1 ARG 194 HG2 0.01 -0.02 0.06 -0.04 1.67 1.69 3kz4B1 ARG 194 HG3 0.01 0.00 0.06 -0.04 1.67 1.70 3kz4B1 ARG 194 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 3kz4B1 ARG 194 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 3kz4B1 ASP 195 H -0.02 0.06 0.06 -0.55 8.40 7.96 3kz4B1 ASP 195 HA -0.02 -0.02 0.26 -0.75 4.63 4.09 3kz4B1 ASP 195 HB2 -0.04 0.12 0.05 -0.04 2.71 2.81 3kz4B1 ASP 195 HB3 -0.03 0.02 0.11 -0.04 2.70 2.76 3kz4B1 ALA 196 H -0.02 0.06 0.14 -0.55 8.40 8.03 3kz4B1 ALA 196 HA -0.03 0.16 0.38 -0.75 4.34 4.09 3kz4B1 ALA 196 HB3 -0.03 -0.05 0.08 -0.04 1.41 1.38 3kz4B1 GLY 197 H -0.05 0.13 -0.59 -0.55 8.43 7.37 3kz4B1 GLY 197 HA2 -0.07 -0.11 0.48 -0.51 4.01 3.79 3kz4B1 GLY 197 HA3 -0.07 0.15 0.28 -0.51 4.01 3.86 3kz4B1 LYS 198 H -0.10 0.07 0.38 -0.55 8.42 8.22 3kz4B1 LYS 198 HA -0.02 0.09 1.00 -0.75 4.32 4.63 3kz4B1 LYS 198 HB2 -0.12 -0.10 0.18 -0.04 1.87 1.80 3kz4B1 LYS 198 HB3 0.01 -0.02 0.06 -0.04 1.79 1.79 3kz4B1 LYS 198 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.38 3kz4B1 LYS 198 HG3 -0.04 0.20 -0.08 -0.04 1.46 1.51 3kz4B1 LYS 198 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.59 3kz4B1 LYS 198 HD3 0.05 -0.04 -0.03 -0.04 1.68 1.61 3kz4B1 LYS 198 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 3kz4B1 LYS 198 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.95 3kz4B1 VAL 199 H 0.04 0.78 0.31 -0.55 8.24 8.82 3kz4B1 VAL 199 HA 0.08 0.23 1.07 -0.75 4.13 4.75 3kz4B1 VAL 199 HB 0.02 -0.03 -0.13 -0.04 2.12 1.93 3kz4B1 VAL 199 HG13 0.05 0.06 -0.01 -0.04 0.97 1.03 3kz4B1 VAL 199 HG23 -0.03 0.01 -0.28 -0.04 0.95 0.61 3kz4B1 VAL 200 H 0.13 0.52 0.19 -0.55 8.24 8.52 3kz4B1 VAL 200 HA 0.13 0.02 0.25 -0.75 4.13 3.78 3kz4B1 VAL 200 HB 0.09 -0.12 0.23 -0.04 2.12 2.28 3kz4B1 VAL 200 HG13 0.06 -0.02 -0.16 -0.04 0.97 0.81 3kz4B1 VAL 200 HG23 0.13 0.11 -0.23 -0.04 0.95 0.93 3kz4B1 ASP 201 H 0.05 -0.01 0.07 -0.55 8.40 7.96 3kz4B1 ASP 201 HA 0.03 0.56 0.67 -0.75 4.63 5.13 3kz4B1 ASP 201 HB2 0.02 0.11 0.20 -0.04 2.71 3.00 3kz4B1 ASP 201 HB3 0.03 0.07 -0.19 -0.04 2.70 2.58 3kz4B1 SER 202 H 0.02 0.20 0.15 -0.55 8.46 8.29 3kz4B1 SER 202 HA 0.01 0.13 0.36 -0.75 4.49 4.24 3kz4B1 SER 202 HB2 0.02 -0.10 0.17 -0.04 3.95 4.00 3kz4B1 SER 202 HB3 0.01 0.05 0.06 -0.04 3.93 4.01 3kz4B1 GLU 203 H 0.02 0.09 -0.00 -0.55 8.60 8.17 3kz4B1 GLU 203 HA -0.00 0.05 0.34 -0.75 4.29 3.92 3kz4B1 GLU 203 HB2 0.03 -0.03 0.04 -0.04 2.09 2.10 3kz4B1 GLU 203 HB3 0.01 0.09 -0.02 -0.04 1.99 2.03 3kz4B1 GLU 203 HG2 0.03 -0.05 0.08 -0.04 2.34 2.35 3kz4B1 GLU 203 HG3 0.04 -0.03 0.03 -0.04 2.34 2.34 3kz4B1 THR 204 H 0.03 -0.01 -0.35 -0.55 8.28 7.40 3kz4B1 THR 204 HA 0.03 0.05 0.28 -0.75 4.39 4.00 3kz4B1 THR 204 HB 0.03 0.17 0.02 -0.04 4.32 4.50 3kz4B1 THR 204 HG23 0.07 0.03 0.03 -0.04 1.22 1.30 3kz4B1 ALA 205 H 0.00 0.52 -0.20 -0.55 8.40 8.18 3kz4B1 ALA 205 HA -0.03 -0.02 0.26 -0.75 4.34 3.79 3kz4B1 ALA 205 HB3 -0.02 0.03 0.09 -0.04 1.41 1.48 3kz4B1 SER 206 H -0.02 0.50 0.05 -0.55 8.46 8.44 3kz4B1 SER 206 HA -0.04 -0.04 0.33 -0.75 4.49 3.99 3kz4B1 SER 206 HB2 -0.02 -0.04 0.08 -0.04 3.95 3.93 3kz4B1 SER 206 HB3 -0.04 0.10 0.19 -0.04 3.93 4.14 3kz4B1 ILE 207 H -0.09 0.40 -0.05 -0.55 8.25 7.96 3kz4B1 ILE 207 HA -0.23 -0.06 0.35 -0.75 4.18 3.49 3kz4B1 ILE 207 HB -0.11 0.20 0.09 -0.04 1.89 2.03 3kz4B1 ILE 207 HG12 -0.21 -0.06 0.06 -0.04 1.49 1.24 3kz4B1 ILE 207 HG13 -0.10 0.26 0.14 -0.04 1.21 1.47 3kz4B1 ILE 207 HG23 -0.31 -0.03 -0.10 -0.04 0.93 0.46 3kz4B1 ILE 207 HD13 -0.08 -0.05 -0.16 -0.04 0.88 0.55 3kz4B1 CYS 208 H -0.09 0.52 -0.16 -0.55 8.50 8.22 3kz4B1 CYS 208 HA -0.13 -0.09 0.35 -0.75 4.58 3.96 3kz4B1 CYS 208 HB2 -0.12 0.01 0.18 -0.04 2.97 3.00 3kz4B1 CYS 208 HB3 -0.13 -0.06 0.00 -0.04 2.97 2.74 3kz4B1 ASP 209 H -0.11 0.40 0.05 -0.55 8.40 8.20 3kz4B1 ASP 209 HA -0.12 -0.05 0.29 -0.75 4.63 4.00 3kz4B1 ASP 209 HB2 -0.04 0.07 0.04 -0.04 2.71 2.74 3kz4B1 ASP 209 HB3 -0.04 -0.06 0.02 -0.04 2.70 2.58 3kz4B1 ALA 210 H -0.07 0.57 -0.49 -0.55 8.40 7.87 3kz4B1 ALA 210 HA 0.02 -0.03 0.36 -0.75 4.34 3.94 3kz4B1 ALA 210 HB3 -0.11 0.02 0.04 -0.04 1.41 1.32 3kz4B1 ILE 211 H -0.23 0.67 0.18 -0.55 8.25 8.32 3kz4B1 ILE 211 HA -0.12 -0.05 0.37 -0.75 4.18 3.63 3kz4B1 ILE 211 HB -0.20 0.04 0.04 -0.04 1.89 1.73 3kz4B1 ILE 211 HG12 -0.84 -0.05 0.02 -0.04 1.49 0.58 3kz4B1 ILE 211 HG13 -0.49 0.24 0.13 -0.04 1.21 1.05 3kz4B1 ILE 211 HG23 -0.18 -0.02 -0.15 -0.04 0.93 0.54 3kz4B1 ILE 211 HD13 -0.42 -0.03 -0.07 -0.04 0.88 0.31 3kz4B1 PHE 212 H 0.09 0.76 -0.13 -0.55 8.34 8.51 3kz4B1 PHE 212 HA -0.07 -0.11 0.27 -0.75 4.62 3.96 3kz4B1 PHE 212 HB2 -0.07 0.18 -0.05 -0.04 3.15 3.17 3kz4B1 PHE 212 HB3 -0.04 0.16 -0.05 -0.04 3.06 3.09 3kz4B1 PHE 212 HD2 -0.04 0.02 -0.06 -0.04 7.28 7.17 3kz4B1 PHE 212 HE2 -0.02 0.01 -0.01 -0.04 7.38 7.32 3kz4B1 PHE 212 HZ -0.01 -0.07 0.00 -0.04 7.32 7.20 3kz4B1 GLN 213 H 0.10 0.42 -0.79 -0.55 8.47 7.66 3kz4B1 GLN 213 HA -0.05 0.13 0.91 -0.75 4.36 4.60 3kz4B1 GLN 213 HB2 0.08 0.17 0.08 -0.04 2.15 2.44 3kz4B1 GLN 213 HB3 0.04 -0.13 0.11 -0.04 2.02 2.00 3kz4B1 GLN 213 HG2 0.04 -0.05 -0.08 -0.04 2.40 2.27 3kz4B1 GLN 213 HG3 0.18 0.06 -0.13 -0.04 2.39 2.46 3kz4B1 GLN 213 HE21 0.07 -0.07 -0.02 -0.04 6.97 6.90 3kz4B1 GLN 213 HE22 0.13 0.12 -0.01 -0.04 7.69 7.89 3kz4B1 ASP 214 H 0.08 0.51 0.08 -0.55 8.40 8.53 3kz4B1 ASP 214 HA 0.10 0.03 0.58 -0.75 4.63 4.58 3kz4B1 ASP 214 HB2 0.38 0.03 0.10 -0.04 2.71 3.18 3kz4B1 ASP 214 HB3 0.25 0.01 0.17 -0.04 2.70 3.09 3kz4B1 GLU 215 H 0.02 0.57 0.18 -0.55 8.60 8.82 3kz4B1 GLU 215 HA -0.03 0.07 0.22 -0.75 4.29 3.80 3kz4B1 GLU 215 HB2 0.00 -0.01 0.11 -0.04 2.09 2.15 3kz4B1 GLU 215 HB3 -0.00 -0.04 -0.09 -0.04 1.99 1.81 3kz4B1 GLU 215 HG2 -0.02 -0.05 0.03 -0.04 2.34 2.27 3kz4B1 GLU 215 HG3 -0.03 0.00 0.09 -0.04 2.34 2.36 3kz4B1 GLU 216 H 0.04 0.07 -0.40 -0.55 8.60 7.76 3kz4B1 GLU 216 HA 0.01 0.07 0.71 -0.75 4.29 4.33 3kz4B1 GLU 216 HB2 0.03 -0.05 0.16 -0.04 2.09 2.20 3kz4B1 GLU 216 HB3 0.02 -0.02 0.06 -0.04 1.99 2.01 3kz4B1 GLU 216 HG2 0.04 -0.02 0.00 -0.04 2.34 2.33 3kz4B1 GLU 216 HG3 0.09 0.11 0.10 -0.04 2.34 2.60 3kz4B1 THR 217 H 0.00 0.44 -0.31 -0.55 8.28 7.87 3kz4B1 THR 217 HA 0.03 0.03 0.69 -0.75 4.39 4.38 3kz4B1 THR 217 HB -0.03 -0.05 0.06 -0.04 4.32 4.25 3kz4B1 THR 217 HG23 0.02 -0.01 0.06 -0.04 1.22 1.25 3kz4B1 GLU 218 H 0.01 0.14 0.04 -0.55 8.60 8.24 3kz4B1 GLU 218 HA -0.00 0.02 0.45 -0.75 4.29 4.00 3kz4B1 GLU 218 HB2 0.00 -0.13 0.04 -0.04 2.09 1.96 3kz4B1 GLU 218 HB3 0.00 0.10 0.14 -0.04 1.99 2.19 3kz4B1 GLU 218 HG2 0.01 -0.01 -0.06 -0.04 2.34 2.23 3kz4B1 GLU 218 HG3 0.01 -0.08 -0.06 -0.04 2.34 2.18 3kz4B1 GLY 219 H -0.01 0.17 0.16 -0.55 8.43 8.20 3kz4B1 GLY 219 HA2 -0.03 0.14 0.38 -0.51 4.01 3.99 3kz4B1 GLY 219 HA3 -0.01 0.06 0.37 -0.51 4.01 3.92 3kz4B1 ALA 220 H 0.01 -0.07 -0.88 -0.55 8.40 6.92 3kz4B1 ALA 220 HA 0.05 0.09 0.45 -0.75 4.34 4.18 3kz4B1 ALA 220 HB3 0.02 0.01 0.01 -0.04 1.41 1.41 3kz4B1 VAL 221 H 0.03 0.56 0.01 -0.55 8.24 8.29 3kz4B1 VAL 221 HA 0.14 -0.02 0.36 -0.75 4.13 3.86 3kz4B1 VAL 221 HB -0.03 0.15 0.09 -0.04 2.12 2.28 3kz4B1 VAL 221 HG13 -0.25 -0.01 -0.12 -0.04 0.97 0.54 3kz4B1 VAL 221 HG23 -0.00 0.00 -0.05 -0.04 0.95 0.86 3kz4B1 ARG 222 H 0.01 0.26 -0.13 -0.55 8.46 8.05 3kz4B1 ARG 222 HA 0.21 0.05 0.32 -0.75 4.34 4.17 3kz4B1 ARG 222 HB2 -0.02 0.03 0.08 -0.04 1.90 1.94 3kz4B1 ARG 222 HB3 -0.10 -0.01 0.04 -0.04 1.80 1.69 3kz4B1 ARG 222 HG2 -0.21 0.08 0.05 -0.04 1.67 1.54 3kz4B1 ARG 222 HG3 -0.09 0.01 0.05 -0.04 1.67 1.60 3kz4B1 ARG 222 HD2 -0.17 -0.08 0.04 -0.04 3.22 2.97 3kz4B1 ARG 222 HD3 -0.47 -0.00 0.04 -0.04 3.22 2.74 3kz4B1 ARG 223 H 0.08 0.27 -0.35 -0.55 8.46 7.91 3kz4B1 ARG 223 HA 0.08 -0.06 0.35 -0.75 4.34 3.96 3kz4B1 ARG 223 HB2 0.10 0.20 0.23 -0.04 1.90 2.38 3kz4B1 ARG 223 HB3 0.11 -0.01 -0.04 -0.04 1.80 1.82 3kz4B1 ARG 223 HG2 0.04 0.04 0.10 -0.04 1.67 1.81 3kz4B1 ARG 223 HG3 0.05 -0.05 0.04 -0.04 1.67 1.67 3kz4B1 ARG 223 HD2 0.05 0.01 0.00 -0.04 3.22 3.24 3kz4B1 ARG 223 HD3 0.05 -0.05 0.06 -0.04 3.22 3.24 3kz4B1 PHE 224 H 0.28 0.59 -0.01 -0.55 8.34 8.64 3kz4B1 PHE 224 HA 0.06 -0.02 0.33 -0.75 4.62 4.23 3kz4B1 PHE 224 HB2 0.12 -0.02 0.10 -0.04 3.15 3.31 3kz4B1 PHE 224 HB3 0.18 0.02 0.16 -0.04 3.06 3.38 3kz4B1 PHE 224 HD2 0.28 -0.03 -0.06 -0.04 7.28 7.44 3kz4B1 PHE 224 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.27 3kz4B1 PHE 224 HZ -0.05 0.02 -0.08 -0.04 7.32 7.17 3kz4B1 ILE 225 H 0.23 0.54 -0.04 -0.55 8.25 8.42 3kz4B1 ILE 225 HA -0.06 -0.03 0.29 -0.75 4.18 3.63 3kz4B1 ILE 225 HB 0.14 0.08 0.09 -0.04 1.89 2.16 3kz4B1 ILE 225 HG12 0.01 -0.04 -0.01 -0.04 1.49 1.41 3kz4B1 ILE 225 HG13 0.08 0.09 0.01 -0.04 1.21 1.35 3kz4B1 ILE 225 HG23 -0.12 -0.02 -0.24 -0.04 0.93 0.51 3kz4B1 ILE 225 HD13 0.00 -0.04 -0.11 -0.04 0.88 0.69 3kz4B1 ALA 226 H 0.09 0.67 -0.33 -0.55 8.40 8.28 3kz4B1 ALA 226 HA -0.00 -0.11 0.33 -0.75 4.34 3.81 3kz4B1 ALA 226 HB3 0.09 0.03 0.23 -0.04 1.41 1.71 3kz4B1 GLU 227 H 0.02 0.06 0.16 -0.55 8.60 8.28 3kz4B1 GLU 227 HA -0.02 -0.12 0.26 -0.75 4.29 3.65 3kz4B1 GLU 227 HB2 0.01 0.09 0.05 -0.04 2.09 2.19 3kz4B1 GLU 227 HB3 -0.01 -0.03 0.11 -0.04 1.99 2.02 3kz4B1 GLU 227 HG2 0.01 -0.07 0.11 -0.04 2.34 2.35 3kz4B1 GLU 227 HG3 0.02 -0.05 0.17 -0.04 2.34 2.44 3kz4B1 MET 228 H -0.13 0.45 -0.69 -0.55 8.47 7.55 3kz4B1 MET 228 HA -0.13 -0.11 0.54 -0.75 4.52 4.07 3kz4B1 MET 228 HB2 -0.34 -0.10 -0.01 -0.04 2.15 1.66 3kz4B1 MET 228 HB3 -0.53 -0.11 0.06 -0.04 2.03 1.41 3kz4B1 MET 228 HG2 -0.36 0.67 0.17 -0.04 2.63 3.07 3kz4B1 MET 228 HG3 -0.20 0.16 0.27 -0.04 2.56 2.75 3kz4B1 MET 228 HE3 -0.11 0.00 -0.03 -0.04 2.10 1.92 3kz4B1 ARG 229 H -0.08 0.08 0.33 -0.55 8.46 8.23 3kz4B1 ARG 229 HA -0.10 0.20 1.13 -0.75 4.34 4.82 3kz4B1 ARG 229 HB2 -0.08 -0.07 0.18 -0.04 1.90 1.88 3kz4B1 ARG 229 HB3 -0.06 0.05 0.05 -0.04 1.80 1.79 3kz4B1 ARG 229 HG2 -0.05 -0.07 0.12 -0.04 1.67 1.63 3kz4B1 ARG 229 HG3 -0.07 0.35 -0.13 -0.04 1.67 1.77 3kz4B1 ARG 229 HD2 -0.06 -0.01 -0.02 -0.04 3.22 3.10 3kz4B1 ARG 229 HD3 -0.04 -0.05 0.03 -0.04 3.22 3.12 3kz4B1 GLN 230 H -0.15 -0.00 0.28 -0.55 8.47 8.06 3kz4B1 GLN 230 HA -0.20 0.11 0.56 -0.75 4.36 4.07 3kz4B1 GLN 230 HB2 -0.73 -0.09 0.15 -0.04 2.15 1.44 3kz4B1 GLN 230 HB3 -0.38 0.17 0.26 -0.04 2.02 2.03 3kz4B1 GLN 230 HG2 -0.21 -0.06 -0.30 -0.04 2.40 1.79 3kz4B1 GLN 230 HG3 -0.27 -0.01 -0.02 -0.04 2.39 2.05 3kz4B1 GLN 230 HE21 -0.09 0.20 0.10 -0.04 6.97 7.14 3kz4B1 GLN 230 HE22 -0.14 -0.08 0.28 -0.04 7.69 7.71 3kz4B1 ARG 231 H -0.26 0.20 0.10 -0.55 8.46 7.94 3kz4B1 ARG 231 HA -0.06 0.10 0.77 -0.75 4.34 4.39 3kz4B1 ARG 231 HB2 -0.02 0.14 -0.02 -0.04 1.90 1.96 3kz4B1 ARG 231 HB3 0.00 -0.27 0.33 -0.04 1.80 1.82 3kz4B1 ARG 231 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.62 3kz4B1 ARG 231 HG3 0.01 -0.07 -0.18 -0.04 1.67 1.39 3kz4B1 ARG 231 HD2 -0.03 0.02 0.12 -0.04 3.22 3.30 3kz4B1 ARG 231 HD3 -0.01 0.04 0.03 -0.04 3.22 3.23 3kz4B1 VAL 232 H -0.04 0.20 0.01 -0.55 8.24 7.85 3kz4B1 VAL 232 HA 0.01 0.33 1.15 -0.75 4.13 4.87 3kz4B1 VAL 232 HB -0.03 -0.02 0.14 -0.04 2.12 2.16 3kz4B1 VAL 232 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 3kz4B1 VAL 232 HG23 -0.07 -0.00 -0.18 -0.04 0.95 0.66 3kz4B1 GLN 233 H 0.02 0.55 0.08 -0.55 8.47 8.57 3kz4B1 GLN 233 HA 0.00 0.06 0.88 -0.75 4.36 4.55 3kz4B1 GLN 233 HB2 0.01 -0.01 0.17 -0.04 2.15 2.29 3kz4B1 GLN 233 HB3 0.00 0.08 0.03 -0.04 2.02 2.09 3kz4B1 GLN 233 HG2 0.00 0.00 -0.05 -0.04 2.40 2.32 3kz4B1 GLN 233 HG3 0.01 -0.04 -0.16 -0.04 2.39 2.16 3kz4B1 GLN 233 HE21 0.01 0.00 -0.05 -0.04 6.97 6.89 3kz4B1 GLN 233 HE22 0.01 -0.00 -0.08 -0.04 7.69 7.58 3kz4B1 ALA 234 H 0.00 0.12 0.11 -0.55 8.40 8.09 3kz4B1 ALA 234 HA 0.00 0.08 0.39 -0.75 4.34 4.06 3kz4B1 ALA 234 HB3 -0.00 -0.03 0.13 -0.04 1.41 1.46 3kz4B1 ASP 235 H -0.01 0.01 0.06 -0.55 8.40 7.92 3kz4B1 ASP 235 HA -0.02 0.05 0.40 -0.75 4.63 4.31 3kz4B1 ASP 235 HB2 -0.01 0.04 0.04 -0.04 2.71 2.73 3kz4B1 ASP 235 HB3 -0.01 0.01 0.13 -0.04 2.70 2.78 3kz4B1 ARG 236 H -0.03 0.10 0.13 -0.55 8.46 8.11 3kz4B1 ARG 236 HA -0.03 -0.00 0.42 -0.75 4.34 3.98 3kz4B1 ARG 236 HB2 -0.01 0.26 0.22 -0.04 1.90 2.34 3kz4B1 ARG 236 HB3 -0.01 -0.00 0.01 -0.04 1.80 1.76 3kz4B1 ARG 236 HG2 -0.01 0.00 -0.04 -0.04 1.67 1.58 3kz4B1 ARG 236 HG3 -0.01 -0.14 -0.42 -0.04 1.67 1.05 3kz4B1 ARG 236 HD2 -0.00 -0.04 -0.10 -0.04 3.22 3.03 3kz4B1 ARG 236 HD3 -0.00 0.03 -0.07 -0.04 3.22 3.14 3kz4B1 ASN 237 H -0.02 0.61 -0.42 -0.55 8.53 8.15 3kz4B1 ASN 237 HA -0.03 0.11 0.34 -0.75 4.76 4.43 3kz4B1 ASN 237 HB2 -0.09 0.30 0.65 -0.04 2.88 3.69 3kz4B1 ASN 237 HB3 -0.11 -0.21 0.40 -0.04 2.79 2.83 3kz4B1 ASN 237 HD21 -0.16 -0.06 0.00 -0.04 7.03 6.78 3kz4B1 ASN 237 HD22 -0.26 -0.05 0.06 -0.04 7.74 7.44 3kz4B1 VAL 238 H 0.01 0.20 0.11 -0.55 8.24 8.01 3kz4B1 VAL 238 HA 0.04 0.15 0.61 -0.75 4.13 4.18 3kz4B1 VAL 238 HB 0.02 -0.06 0.11 -0.04 2.12 2.14 3kz4B1 VAL 238 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 3kz4B1 VAL 238 HG23 0.01 -0.00 -0.08 -0.04 0.95 0.84 3kz4B1 VAL 239 H 0.09 0.33 0.16 -0.55 8.24 8.27 3kz4B1 VAL 239 HA 0.13 0.29 0.79 -0.75 4.13 4.59 3kz4B1 VAL 239 HB 0.37 -0.12 0.06 -0.04 2.12 2.39 3kz4B1 VAL 239 HG13 0.18 0.02 -0.05 -0.04 0.97 1.08 3kz4B1 VAL 239 HG23 0.10 0.04 -0.08 -0.04 0.95 0.96 3kz4B1 ASN 240 H 0.09 0.32 0.18 -0.55 8.53 8.57 3kz4B1 ASN 240 HA 0.15 0.67 1.06 -0.75 4.76 5.89 3kz4B1 ASN 240 HB2 0.04 -0.06 0.18 -0.04 2.88 3.01 3kz4B1 ASN 240 HB3 0.07 -0.02 0.00 -0.04 2.79 2.80 3kz4B1 ASN 240 HD21 0.05 -0.01 -0.08 -0.04 7.03 6.95 3kz4B1 ASN 240 HD22 0.04 -0.01 -0.05 -0.04 7.74 7.68 3kz4B1 TYR 241 H 0.31 0.32 0.15 -0.55 8.29 8.52 3kz4B1 TYR 241 HA 0.02 0.15 0.89 -0.75 4.56 4.86 3kz4B1 TYR 241 HB2 0.05 -0.01 0.03 -0.04 3.06 3.08 3kz4B1 TYR 241 HB3 0.03 0.05 -0.12 -0.04 2.98 2.90 3kz4B1 TYR 241 HD2 0.03 -0.00 -0.38 -0.04 7.15 6.75 3kz4B1 TYR 241 HE2 0.02 0.00 -0.08 -0.04 6.85 6.75 3kz4B1 PRO 242 HA 0.05 0.04 0.54 -0.51 4.44 4.56 3kz4B1 PRO 242 HB2 -0.02 -0.03 0.06 -0.04 2.28 2.26 3kz4B1 PRO 242 HB3 -0.06 0.05 0.00 -0.04 2.02 1.96 3kz4B1 PRO 242 HG2 -0.09 0.12 -0.29 -0.04 2.03 1.72 3kz4B1 PRO 242 HG3 -0.06 0.12 -0.14 -0.04 2.03 1.91 3kz4B1 PRO 242 HD2 -0.04 0.20 0.32 -0.04 3.68 4.11 3kz4B1 PRO 242 HD3 -0.12 0.08 0.32 -0.04 3.65 3.89 3kz4B1 SER 243 H 0.09 0.42 0.32 -0.55 8.46 8.75 3kz4B1 SER 243 HA 0.10 0.08 0.90 -0.75 4.49 4.82 3kz4B1 SER 243 HB2 0.13 -0.16 0.04 -0.04 3.95 3.92 3kz4B1 SER 243 HB3 0.13 0.04 -0.20 -0.04 3.93 3.85 3kz4B1 ILE 244 H 0.12 0.21 0.10 -0.55 8.25 8.13 3kz4B1 ILE 244 HA 0.12 0.06 0.58 -0.75 4.18 4.18 3kz4B1 ILE 244 HB 0.18 0.13 -0.16 -0.04 1.89 2.00 3kz4B1 ILE 244 HG12 0.19 -0.02 -0.16 -0.04 1.49 1.47 3kz4B1 ILE 244 HG13 0.19 0.07 -0.41 -0.04 1.21 1.02 3kz4B1 ILE 244 HG23 0.08 -0.01 -0.05 -0.04 0.93 0.91 3kz4B1 ILE 244 HD13 0.23 0.04 -0.38 -0.04 0.88 0.73 3kz4B1 LEU 245 H 0.18 0.38 0.02 -0.55 8.37 8.40 3kz4B1 LEU 245 HA 0.18 0.18 0.89 -0.75 4.35 4.84 3kz4B1 LEU 245 HB2 0.24 -0.16 0.21 -0.04 1.64 1.89 3kz4B1 LEU 245 HB3 0.15 -0.02 0.00 -0.04 1.64 1.74 3kz4B1 LEU 245 HG 0.20 -0.11 -0.44 -0.04 1.64 1.25 3kz4B1 LEU 245 HD13 0.23 0.03 -0.23 -0.04 0.93 0.92 3kz4B1 LEU 245 HD23 0.12 0.08 -0.13 -0.04 0.89 0.92 3kz4B1 HIS 246 H 0.18 0.26 0.23 -0.55 8.41 8.53 3kz4B1 HIS 246 HA -0.24 0.16 0.44 -0.75 4.63 4.24 3kz4B1 HIS 246 HB2 -0.81 0.39 0.34 -0.04 3.26 3.14 3kz4B1 HIS 246 HB3 -0.38 -0.19 -0.18 -0.04 3.20 2.41 3kz4B1 HIS 246 HD2 -3.03 0.07 0.09 -0.04 6.97 4.06 3kz4B1 HIS 246 HE1 -0.29 0.08 0.02 -0.04 7.75 7.52 3kz4B1 PRO 247 HA -0.06 0.13 0.48 -0.51 4.44 4.48 3kz4B1 PRO 247 HB2 -0.54 -0.03 0.14 -0.04 2.28 1.81 3kz4B1 PRO 247 HB3 -0.21 0.08 0.10 -0.04 2.02 1.95 3kz4B1 PRO 247 HG2 -0.44 0.05 0.09 -0.04 2.03 1.69 3kz4B1 PRO 247 HG3 -0.25 0.21 0.12 -0.04 2.03 2.07 3kz4B1 PRO 247 HD2 -2.24 0.11 0.23 -0.04 3.68 1.73 3kz4B1 PRO 247 HD3 -0.54 0.17 0.19 -0.04 3.65 3.42 3kz4B1 ILE 248 H -0.27 0.14 -0.11 -0.55 8.25 7.46 3kz4B1 ILE 248 HA -0.07 0.15 0.43 -0.75 4.18 3.94 3kz4B1 ILE 248 HB 0.37 -0.04 0.01 -0.04 1.89 2.19 3kz4B1 ILE 248 HG12 0.01 0.06 -0.01 -0.04 1.49 1.51 3kz4B1 ILE 248 HG13 0.10 -0.06 0.01 -0.04 1.21 1.22 3kz4B1 ILE 248 HG23 -0.21 0.02 -0.10 -0.04 0.93 0.60 3kz4B1 ILE 248 HD13 0.17 0.02 -0.04 -0.04 0.88 0.99 3kz4B1 ASP 249 H 0.07 0.02 -0.44 -0.55 8.40 7.51 3kz4B1 ASP 249 HA -0.13 0.14 0.55 -0.75 4.63 4.44 3kz4B1 ASP 249 HB2 0.09 -0.07 0.02 -0.04 2.71 2.71 3kz4B1 ASP 249 HB3 0.06 0.14 -0.01 -0.04 2.70 2.84 3kz4B1 TYR 250 H 0.15 0.67 0.11 -0.55 8.29 8.67 3kz4B1 TYR 250 HA -0.00 -0.00 0.26 -0.75 4.56 4.06 3kz4B1 TYR 250 HB2 -0.05 -0.10 0.07 -0.04 3.06 2.94 3kz4B1 TYR 250 HB3 -0.21 0.10 0.11 -0.04 2.98 2.94 3kz4B1 TYR 250 HD2 -0.24 -0.01 -0.07 -0.04 7.15 6.79 3kz4B1 TYR 250 HE2 -0.11 0.04 -0.04 -0.04 6.85 6.70 3kz4B1 ALA 251 H 0.02 0.35 -0.47 -0.55 8.40 7.75 3kz4B1 ALA 251 HA -0.10 -0.04 0.29 -0.75 4.34 3.73 3kz4B1 ALA 251 HB3 -0.03 0.09 0.09 -0.04 1.41 1.52 3kz4B1 PHE 252 H 0.09 0.30 -0.19 -0.55 8.34 7.98 3kz4B1 PHE 252 HA 0.24 -0.00 0.34 -0.75 4.62 4.44 3kz4B1 PHE 252 HB2 0.02 0.17 0.28 -0.04 3.15 3.59 3kz4B1 PHE 252 HB3 -0.06 0.04 0.12 -0.04 3.06 3.11 3kz4B1 PHE 252 HD2 0.13 -0.01 -0.05 -0.04 7.28 7.31 3kz4B1 PHE 252 HE2 0.13 -0.03 -0.09 -0.04 7.38 7.35 3kz4B1 PHE 252 HZ 0.11 -0.04 -0.07 -0.04 7.32 7.28 3kz4B1 ASN 253 H 0.15 0.21 0.09 -0.55 8.53 8.43 3kz4B1 ASN 253 HA -0.33 0.04 0.32 -0.75 4.76 4.03 3kz4B1 ASN 253 HB2 0.05 -0.06 -0.03 -0.04 2.88 2.80 3kz4B1 ASN 253 HB3 -0.00 -0.02 0.04 -0.04 2.79 2.78 3kz4B1 ASN 253 HD21 0.09 0.14 0.04 -0.04 7.03 7.26 3kz4B1 ASN 253 HD22 0.10 -0.08 -0.29 -0.04 7.74 7.43 3kz4B1 GLU 254 H -0.03 0.54 -0.75 -0.55 8.60 7.81 3kz4B1 GLU 254 HA -0.07 -0.08 0.37 -0.75 4.29 3.76 3kz4B1 GLU 254 HB2 -0.77 -0.01 0.06 -0.04 2.09 1.33 3kz4B1 GLU 254 HB3 -0.16 0.28 0.25 -0.04 1.99 2.31 3kz4B1 GLU 254 HG2 -0.24 -0.05 0.01 -0.04 2.34 2.03 3kz4B1 GLU 254 HG3 -0.02 -0.03 -0.17 -0.04 2.34 2.07 3kz4B1 TYR 255 H 0.22 0.45 0.21 -0.55 8.29 8.63 3kz4B1 TYR 255 HA 0.03 -0.11 0.31 -0.75 4.56 4.04 3kz4B1 TYR 255 HB2 0.03 -0.00 0.17 -0.04 3.06 3.22 3kz4B1 TYR 255 HB3 0.07 0.08 0.05 -0.04 2.98 3.14 3kz4B1 TYR 255 HD2 -0.10 -0.01 -0.07 -0.04 7.15 6.93 3kz4B1 TYR 255 HE2 -0.20 0.01 -0.07 -0.04 6.85 6.55 3kz4B1 PHE 256 H 0.60 0.30 -0.77 -0.55 8.34 7.92 3kz4B1 PHE 256 HA -0.10 0.02 0.25 -0.75 4.62 4.04 3kz4B1 PHE 256 HB2 0.01 0.31 0.05 -0.04 3.15 3.47 3kz4B1 PHE 256 HB3 -0.04 -0.00 -0.05 -0.04 3.06 2.92 3kz4B1 PHE 256 HD2 -0.01 0.14 -0.21 -0.04 7.28 7.16 3kz4B1 PHE 256 HE2 -0.16 0.00 -0.12 -0.04 7.38 7.07 3kz4B1 PHE 256 HZ -0.28 -0.04 -0.10 -0.04 7.32 6.86 3kz4B1 LEU 257 H 0.12 1.15 0.03 -0.55 8.37 9.13 3kz4B1 LEU 257 HA 0.05 0.05 0.68 -0.75 4.35 4.37 3kz4B1 LEU 257 HB2 0.06 0.01 0.21 -0.04 1.64 1.88 3kz4B1 LEU 257 HB3 0.06 -0.03 0.11 -0.04 1.64 1.73 3kz4B1 LEU 257 HG 0.08 0.34 0.11 -0.04 1.64 2.13 3kz4B1 LEU 257 HD13 0.07 0.01 -0.04 -0.04 0.93 0.93 3kz4B1 LEU 257 HD23 0.07 -0.03 -0.09 -0.04 0.89 0.80 3kz4B1 GLN 258 H 0.01 0.29 -0.06 -0.55 8.47 8.16 3kz4B1 GLN 258 HA 0.01 0.05 0.50 -0.75 4.36 4.17 3kz4B1 GLN 258 HB2 0.10 0.04 0.04 -0.04 2.15 2.29 3kz4B1 GLN 258 HB3 0.08 -0.06 0.15 -0.04 2.02 2.15 3kz4B1 GLN 258 HG2 0.06 0.09 -0.09 -0.04 2.40 2.43 3kz4B1 GLN 258 HG3 0.09 -0.06 -0.03 -0.04 2.39 2.35 3kz4B1 GLN 258 HE21 0.06 -0.03 -0.01 -0.04 6.97 6.95 3kz4B1 GLN 258 HE22 0.06 -0.03 -0.01 -0.04 7.69 7.67 3kz4B1 HIS 259 H -0.14 0.26 -0.94 -0.55 8.41 7.04 3kz4B1 HIS 259 HA -0.21 0.08 0.71 -0.75 4.63 4.45 3kz4B1 HIS 259 HB2 -1.16 -0.03 -0.19 -0.04 3.26 1.85 3kz4B1 HIS 259 HB3 -0.62 0.10 0.03 -0.04 3.20 2.67 3kz4B1 HIS 259 HD2 -0.23 0.07 0.04 -0.04 6.97 6.80 3kz4B1 HIS 259 HE1 -0.01 -0.09 -0.01 -0.04 7.75 7.59 3kz4B1 GLN 260 H -0.10 0.24 -0.14 -0.55 8.47 7.93 3kz4B1 GLN 260 HA -0.10 0.33 0.65 -0.75 4.36 4.49 3kz4B1 GLN 260 HB2 -0.04 -0.08 0.32 -0.04 2.15 2.31 3kz4B1 GLN 260 HB3 -0.07 -0.09 0.25 -0.04 2.02 2.08 3kz4B1 GLN 260 HG2 -0.00 0.04 0.22 -0.04 2.40 2.62 3kz4B1 GLN 260 HG3 -0.02 0.41 0.29 -0.04 2.39 3.03 3kz4B1 GLN 260 HE21 0.09 -0.20 0.14 -0.04 6.97 6.96 3kz4B1 GLN 260 HE22 0.04 0.49 0.25 -0.04 7.69 8.42 3kz4B1 LEU 261 H -0.24 0.51 0.34 -0.55 8.37 8.44 3kz4B1 LEU 261 HA -0.24 -0.09 0.34 -0.75 4.35 3.60 3kz4B1 LEU 261 HB2 -0.33 0.03 0.20 -0.04 1.64 1.51 3kz4B1 LEU 261 HB3 -0.13 0.07 0.33 -0.04 1.64 1.87 3kz4B1 LEU 261 HG -0.07 -0.08 0.13 -0.04 1.64 1.58 3kz4B1 LEU 261 HD13 -0.14 -0.03 0.02 -0.04 0.93 0.75 3kz4B1 LEU 261 HD23 -0.05 -0.00 0.08 -0.04 0.89 0.88 3kz4B1 VAL 262 H -0.12 0.54 0.45 -0.55 8.24 8.56 3kz4B1 VAL 262 HA -0.11 0.26 0.99 -0.75 4.13 4.52 3kz4B1 VAL 262 HB -0.07 -0.02 0.15 -0.04 2.12 2.13 3kz4B1 VAL 262 HG13 -0.05 0.01 -0.08 -0.04 0.97 0.80 3kz4B1 VAL 262 HG23 -0.09 -0.02 -0.42 -0.04 0.95 0.37 3kz4B1 GLU 263 H -0.33 0.11 0.16 -0.55 8.60 8.00 3kz4B1 GLU 263 HA -0.15 0.10 0.61 -0.75 4.29 4.09 3kz4B1 GLU 263 HB2 -0.75 -0.03 0.06 -0.04 2.09 1.33 3kz4B1 GLU 263 HB3 -0.28 -0.02 0.08 -0.04 1.99 1.73 3kz4B1 GLU 263 HG2 -0.12 0.01 0.03 -0.04 2.34 2.21 3kz4B1 GLU 263 HG3 -0.18 -0.02 -0.02 -0.04 2.34 2.08 3kz4B1 PRO 264 HA -0.07 0.41 0.45 -0.51 4.44 4.72 3kz4B1 PRO 264 HB2 -0.06 -0.12 0.11 -0.04 2.28 2.17 3kz4B1 PRO 264 HB3 -0.06 0.06 0.14 -0.04 2.02 2.12 3kz4B1 PRO 264 HG2 -0.05 -0.02 0.09 -0.04 2.03 2.01 3kz4B1 PRO 264 HG3 -0.06 0.14 0.10 -0.04 2.03 2.17 3kz4B1 PRO 264 HD2 -0.11 0.03 0.15 -0.04 3.68 3.71 3kz4B1 PRO 264 HD3 -0.10 0.15 0.26 -0.04 3.65 3.93 3kz4B1 LEU 265 H -0.05 0.08 -0.03 -0.55 8.37 7.82 3kz4B1 LEU 265 HA 0.02 -0.07 0.27 -0.75 4.35 3.82 3kz4B1 LEU 265 HB2 -0.00 0.53 -0.18 -0.04 1.64 1.95 3kz4B1 LEU 265 HB3 -0.10 -0.09 -0.19 -0.04 1.64 1.22 3kz4B1 LEU 265 HG -0.18 -0.07 -0.24 -0.04 1.64 1.10 3kz4B1 LEU 265 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 3kz4B1 LEU 265 HD23 -0.06 0.00 -0.15 -0.04 0.89 0.63 3kz4B1 ASN 266 H -0.01 0.13 0.11 -0.55 8.53 8.21 3kz4B1 ASN 266 HA -0.06 0.30 0.92 -0.75 4.76 5.18 3kz4B1 ASN 266 HB2 -0.02 -0.10 0.05 -0.04 2.88 2.77 3kz4B1 ASN 266 HB3 -0.04 -0.04 0.08 -0.04 2.79 2.75 3kz4B1 ASN 266 HD21 -0.02 0.08 -0.03 -0.04 7.03 7.02 3kz4B1 ASN 266 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.66 3kz4B1 ASN 267 H -0.06 0.23 0.13 -0.55 8.53 8.29 3kz4B1 ASN 267 HA -0.05 0.13 0.34 -0.75 4.76 4.42 3kz4B1 ASN 267 HB2 -0.09 -0.07 0.11 -0.04 2.88 2.79 3kz4B1 ASN 267 HB3 -0.08 0.07 0.02 -0.04 2.79 2.75 3kz4B1 ASN 267 HD21 -0.04 0.02 0.07 -0.04 7.03 7.04 3kz4B1 ASN 267 HD22 -0.06 -0.03 0.08 -0.04 7.74 7.69 3kz4B1 ASP 268 H -0.05 0.04 -0.34 -0.55 8.40 7.49 3kz4B1 ASP 268 HA -0.03 0.08 0.26 -0.75 4.63 4.19 3kz4B1 ASP 268 HB2 -0.01 -0.08 -0.00 -0.04 2.71 2.57 3kz4B1 ASP 268 HB3 0.01 0.08 -0.08 -0.04 2.70 2.67 3kz4B1 ILE 269 H 0.01 0.27 -0.17 -0.55 8.25 7.81 3kz4B1 ILE 269 HA 0.07 0.10 0.48 -0.75 4.18 4.07 3kz4B1 ILE 269 HB 0.04 0.02 0.06 -0.04 1.89 1.97 3kz4B1 ILE 269 HG12 0.06 0.06 -0.03 -0.04 1.49 1.54 3kz4B1 ILE 269 HG13 0.03 -0.16 0.08 -0.04 1.21 1.11 3kz4B1 ILE 269 HG23 0.14 0.03 -0.10 -0.04 0.93 0.96 3kz4B1 ILE 269 HD13 0.09 0.01 -0.08 -0.04 0.88 0.86 3kz4B1 ILE 270 H -0.01 0.35 -0.10 -0.55 8.25 7.95 3kz4B1 ILE 270 HA -0.08 0.01 0.33 -0.75 4.18 3.69 3kz4B1 ILE 270 HB 0.06 0.09 0.11 -0.04 1.89 2.11 3kz4B1 ILE 270 HG12 -0.24 -0.03 -0.06 -0.04 1.49 1.12 3kz4B1 ILE 270 HG13 -0.10 0.06 -0.02 -0.04 1.21 1.10 3kz4B1 ILE 270 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.75 3kz4B1 ILE 270 HD13 -0.20 -0.02 -0.08 -0.04 0.88 0.54 3kz4B1 PHE 271 H 0.22 0.45 -0.14 -0.55 8.34 8.31 3kz4B1 PHE 271 HA 0.01 0.01 0.27 -0.75 4.62 4.15 3kz4B1 PHE 271 HB2 0.00 -0.04 0.02 -0.04 3.15 3.09 3kz4B1 PHE 271 HB3 0.00 0.08 -0.03 -0.04 3.06 3.08 3kz4B1 PHE 271 HD2 0.01 0.01 -0.07 -0.04 7.28 7.18 3kz4B1 PHE 271 HE2 0.02 -0.03 -0.09 -0.04 7.38 7.24 3kz4B1 PHE 271 HZ 0.02 0.01 -0.07 -0.04 7.32 7.23 3kz4B1 ASN 272 H 0.16 0.34 -0.34 -0.55 8.53 8.14 3kz4B1 ASN 272 HA 0.05 0.11 0.50 -0.75 4.76 4.67 3kz4B1 ASN 272 HB2 0.09 0.05 0.21 -0.04 2.88 3.19 3kz4B1 ASN 272 HB3 0.08 -0.03 -0.04 -0.04 2.79 2.76 3kz4B1 ASN 272 HD21 0.07 -0.08 -0.03 -0.04 7.03 6.95 3kz4B1 ASN 272 HD22 0.08 0.05 -0.06 -0.04 7.74 7.77 3kz4B1 TYR 273 H 0.15 0.50 -0.11 -0.55 8.29 8.29 3kz4B1 TYR 273 HA 0.01 -0.04 0.32 -0.75 4.56 4.09 3kz4B1 TYR 273 HB2 -0.03 -0.01 0.15 -0.04 3.06 3.12 3kz4B1 TYR 273 HB3 -0.02 0.08 -0.07 -0.04 2.98 2.93 3kz4B1 TYR 273 HD2 -0.01 -0.00 0.01 -0.04 7.15 7.11 3kz4B1 TYR 273 HE2 0.08 -0.02 0.03 -0.04 6.85 6.89 3kz4B1 ILE 274 H -0.01 0.01 -1.79 -0.55 8.25 5.91 3kz4B1 ILE 274 HA -0.30 0.15 0.94 -0.75 4.18 4.21 3kz4B1 ILE 274 HB -0.17 0.46 0.14 -0.04 1.89 2.27 3kz4B1 ILE 274 HG12 -0.27 -0.05 -0.07 -0.04 1.49 1.05 3kz4B1 ILE 274 HG13 -0.07 -0.01 -0.32 -0.04 1.21 0.77 3kz4B1 ILE 274 HG23 -0.26 -0.02 -0.25 -0.04 0.93 0.37 3kz4B1 ILE 274 HD13 -0.21 -0.04 -0.06 -0.04 0.88 0.53 3kz4B1 PRO 275 HA -0.10 0.03 0.36 -0.51 4.44 4.23 3kz4B1 PRO 275 HB2 -0.19 -0.07 -0.08 -0.04 2.28 1.90 3kz4B1 PRO 275 HB3 -0.12 0.01 -0.01 -0.04 2.02 1.85 3kz4B1 PRO 275 HG2 -0.29 -0.00 -0.08 -0.04 2.03 1.62 3kz4B1 PRO 275 HG3 -0.16 0.15 -0.06 -0.04 2.03 1.92 3kz4B1 PRO 275 HD2 -0.40 0.04 0.11 -0.04 3.68 3.38 3kz4B1 PRO 275 HD3 -0.60 0.28 0.20 -0.04 3.65 3.49 3kz4B1 GLU 276 H -0.06 0.12 0.22 -0.55 8.60 8.33 3kz4B1 GLU 276 HA -0.05 0.11 0.44 -0.75 4.29 4.03 3kz4B1 GLU 276 HB2 -0.03 0.03 0.22 -0.04 2.09 2.27 3kz4B1 GLU 276 HB3 -0.04 -0.10 0.13 -0.04 1.99 1.93 3kz4B1 GLU 276 HG2 -0.02 -0.07 0.01 -0.04 2.34 2.21 3kz4B1 GLU 276 HG3 -0.02 0.04 0.12 -0.04 2.34 2.43 3kz4B1 ARG 277 H -0.09 -0.05 -0.60 -0.55 8.46 7.16 3kz4B1 ARG 277 HA -0.06 0.05 0.39 -0.75 4.34 3.97 3kz4B1 ARG 277 HB2 -0.08 -0.02 0.06 -0.04 1.90 1.82 3kz4B1 ARG 277 HB3 -0.13 0.10 0.04 -0.04 1.80 1.77 3kz4B1 ARG 277 HG2 -0.09 -0.31 0.09 -0.04 1.67 1.32 3kz4B1 ARG 277 HG3 -0.03 0.01 0.02 -0.04 1.67 1.63 3kz4B1 ARG 277 HD2 -0.14 0.11 0.11 -0.04 3.22 3.26 3kz4B1 ARG 277 HD3 -0.06 -0.02 0.04 -0.04 3.22 3.14 3kz4B1 ILE 278 H -0.14 0.14 0.00 -0.55 8.25 7.70 3kz4B1 ILE 278 HA -0.23 0.01 0.33 -0.75 4.18 3.53 3kz4B1 ILE 278 HB -0.32 0.02 -0.07 -0.04 1.89 1.48 3kz4B1 ILE 278 HG12 -0.20 0.38 -0.89 -0.04 1.49 0.74 3kz4B1 ILE 278 HG13 -0.23 0.01 -0.05 -0.04 1.21 0.89 3kz4B1 ILE 278 HG23 -0.30 -0.02 -0.08 -0.04 0.93 0.48 3kz4B1 ILE 278 HD13 -0.30 -0.03 -0.12 -0.04 0.88 0.40 3kz4B1 ARG 279 H -0.15 1.27 0.59 -0.55 8.46 9.62 3kz4B1 ARG 279 HA -0.12 0.03 0.39 -0.75 4.34 3.89 3kz4B1 ARG 279 HB2 -0.10 0.09 0.07 -0.04 1.90 1.93 3kz4B1 ARG 279 HB3 -0.14 -0.12 0.03 -0.04 1.80 1.53 3kz4B1 ARG 279 HG2 -0.33 -0.11 0.01 -0.04 1.67 1.20 3kz4B1 ARG 279 HG3 -0.21 0.32 0.04 -0.04 1.67 1.79 3kz4B1 ARG 279 HD2 -0.33 -0.16 -0.03 -0.04 3.22 2.66 3kz4B1 ARG 279 HD3 -0.39 0.12 -0.02 -0.04 3.22 2.89 3kz4B1 ASN 280 H -0.06 0.23 -0.57 -0.55 8.53 7.58 3kz4B1 ASN 280 HA 0.01 0.14 0.51 -0.75 4.76 4.66 3kz4B1 ASN 280 HB2 -0.02 0.03 0.03 -0.04 2.88 2.88 3kz4B1 ASN 280 HB3 0.01 -0.06 0.16 -0.04 2.79 2.86 3kz4B1 ASN 280 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.97 3kz4B1 ASN 280 HD22 0.01 -0.04 0.03 -0.04 7.74 7.70 3kz4B1 ASP 281 H -0.00 0.68 -1.02 -0.55 8.40 7.51 3kz4B1 ASP 281 HA 0.06 0.11 0.76 -0.75 4.63 4.81 3kz4B1 ASP 281 HB2 -0.02 -0.14 -0.10 -0.04 2.71 2.42 3kz4B1 ASP 281 HB3 -0.05 0.22 0.19 -0.04 2.70 3.02 3kz4B1 VAL 282 H 0.05 0.17 -0.16 -0.55 8.24 7.75 3kz4B1 VAL 282 HA 0.05 0.12 0.30 -0.75 4.13 3.85 3kz4B1 VAL 282 HB 0.03 0.01 0.06 -0.04 2.12 2.18 3kz4B1 VAL 282 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.89 3kz4B1 VAL 282 HG23 0.02 0.01 -0.20 -0.04 0.95 0.74 3kz4B1 ASN 283 H 0.09 0.01 -0.33 -0.55 8.53 7.75 3kz4B1 ASN 283 HA 0.02 -0.02 0.31 -0.75 4.76 4.31 3kz4B1 ASN 283 HB2 0.32 0.04 0.02 -0.04 2.88 3.23 3kz4B1 ASN 283 HB3 0.08 -0.02 0.03 -0.04 2.79 2.85 3kz4B1 ASN 283 HD21 -0.07 0.02 0.02 -0.04 7.03 6.96 3kz4B1 ASN 283 HD22 -0.02 -0.02 0.05 -0.04 7.74 7.70 3kz4B1 TYR 284 H 0.29 0.67 -0.49 -0.55 8.29 8.21 3kz4B1 TYR 284 HA 0.02 0.07 1.20 -0.75 4.56 5.10 3kz4B1 TYR 284 HB2 -0.01 0.15 0.06 -0.04 3.06 3.23 3kz4B1 TYR 284 HB3 -0.01 0.00 -0.08 -0.04 2.98 2.85 3kz4B1 TYR 284 HD2 0.04 -0.04 -0.13 -0.04 7.15 6.98 3kz4B1 TYR 284 HE2 0.13 -0.02 -0.05 -0.04 6.85 6.87 3kz4B1 ILE 285 H 0.04 0.26 0.16 -0.55 8.25 8.16 3kz4B1 ILE 285 HA 0.06 0.16 0.76 -0.75 4.18 4.41 3kz4B1 ILE 285 HB 0.03 -0.16 0.02 -0.04 1.89 1.74 3kz4B1 ILE 285 HG12 0.03 0.07 -0.08 -0.04 1.49 1.47 3kz4B1 ILE 285 HG13 0.01 0.03 -0.16 -0.04 1.21 1.04 3kz4B1 ILE 285 HG23 0.05 0.01 -0.21 -0.04 0.93 0.73 3kz4B1 ILE 285 HD13 0.01 -0.03 -0.12 -0.04 0.88 0.70 3kz4B1 LEU 286 H 0.07 0.20 0.26 -0.55 8.37 8.35 3kz4B1 LEU 286 HA 0.09 0.29 1.00 -0.75 4.35 4.98 3kz4B1 LEU 286 HB2 0.10 -0.06 -0.00 -0.04 1.64 1.64 3kz4B1 LEU 286 HB3 -0.01 -0.01 0.05 -0.04 1.64 1.64 3kz4B1 LEU 286 HG -0.20 -0.01 -0.06 -0.04 1.64 1.34 3kz4B1 LEU 286 HD13 0.00 -0.01 -0.64 -0.04 0.93 0.24 3kz4B1 LEU 286 HD23 0.02 -0.01 0.08 -0.04 0.89 0.94 3kz4B1 ASN 287 H 0.16 0.40 0.29 -0.55 8.53 8.83 3kz4B1 ASN 287 HA 0.14 -0.00 0.48 -0.75 4.76 4.63 3kz4B1 ASN 287 HB2 0.08 0.00 -0.31 -0.04 2.88 2.61 3kz4B1 ASN 287 HB3 0.07 0.03 -0.03 -0.04 2.79 2.82 3kz4B1 ASN 287 HD21 0.04 -0.05 0.02 -0.04 7.03 7.00 3kz4B1 ASN 287 HD22 0.05 -0.06 -0.07 -0.04 7.74 7.61 3kz4B1 MET 288 H 0.07 0.14 0.21 -0.55 8.47 8.34 3kz4B1 MET 288 HA 0.11 0.25 1.02 -0.75 4.52 5.15 3kz4B1 MET 288 HB2 0.01 -0.04 0.11 -0.04 2.15 2.20 3kz4B1 MET 288 HB3 0.03 0.05 0.01 -0.04 2.03 2.08 3kz4B1 MET 288 HG2 0.08 -0.01 -0.11 -0.04 2.63 2.55 3kz4B1 MET 288 HG3 -0.03 -0.07 0.00 -0.04 2.56 2.42 3kz4B1 MET 288 HE3 0.21 0.03 0.06 -0.04 2.10 2.35 3kz4B1 ASP 289 H 0.09 0.06 0.29 -0.55 8.40 8.28 3kz4B1 ASP 289 HA 0.04 0.14 0.76 -0.75 4.63 4.81 3kz4B1 ASP 289 HB2 0.04 0.03 -0.01 -0.04 2.71 2.72 3kz4B1 ASP 289 HB3 0.02 -0.03 -0.02 -0.04 2.70 2.63 3kz4B1 ARG 290 H 0.10 0.05 0.27 -0.55 8.46 8.33 3kz4B1 ARG 290 HA 0.05 0.13 0.85 -0.75 4.34 4.62 3kz4B1 ARG 290 HB2 0.26 0.02 0.14 -0.04 1.90 2.28 3kz4B1 ARG 290 HB3 0.12 0.05 0.14 -0.04 1.80 2.07 3kz4B1 ARG 290 HG2 0.01 0.02 -0.09 -0.04 1.67 1.57 3kz4B1 ARG 290 HG3 0.03 -0.01 0.08 -0.04 1.67 1.73 3kz4B1 ARG 290 HD2 -0.34 0.01 0.02 -0.04 3.22 2.87 3kz4B1 ARG 290 HD3 -0.07 0.01 0.02 -0.04 3.22 3.13 3kz4B1 ASN 291 H 0.05 0.09 0.17 -0.55 8.53 8.30 3kz4B1 ASN 291 HA 0.02 0.12 0.64 -0.75 4.76 4.79 3kz4B1 ASN 291 HB2 0.01 -0.05 0.10 -0.04 2.88 2.89 3kz4B1 ASN 291 HB3 0.02 0.04 0.06 -0.04 2.79 2.86 3kz4B1 ASN 291 HD21 0.03 0.01 0.01 -0.04 7.03 7.04 3kz4B1 ASN 291 HD22 0.02 0.03 0.05 -0.04 7.74 7.80 3kz4B1 LEU 292 H -0.01 0.15 0.12 -0.55 8.37 8.09 3kz4B1 LEU 292 HA -0.04 0.29 1.03 -0.75 4.35 4.88 3kz4B1 LEU 292 HB2 -0.05 -0.15 0.13 -0.04 1.64 1.52 3kz4B1 LEU 292 HB3 -0.08 0.17 0.01 -0.04 1.64 1.70 3kz4B1 LEU 292 HG -0.06 0.00 -0.35 -0.04 1.64 1.19 3kz4B1 LEU 292 HD13 -0.13 -0.01 -0.26 -0.04 0.93 0.49 3kz4B1 LEU 292 HD23 -0.20 0.07 0.06 -0.04 0.89 0.77 3kz4B1 PRO 293 HA -0.02 0.08 0.56 -0.51 4.44 4.55 3kz4B1 PRO 293 HB2 -0.00 -0.05 0.07 -0.04 2.28 2.25 3kz4B1 PRO 293 HB3 0.00 0.09 0.10 -0.04 2.02 2.17 3kz4B1 PRO 293 HG2 0.06 0.10 0.03 -0.04 2.03 2.19 3kz4B1 PRO 293 HG3 0.03 0.03 -0.01 -0.04 2.03 2.04 3kz4B1 PRO 293 HD2 -0.07 0.12 0.21 -0.04 3.68 3.90 3kz4B1 PRO 293 HD3 -0.00 0.25 0.10 -0.04 3.65 3.96 3kz4B1 SER 294 H -0.03 0.16 0.17 -0.55 8.46 8.21 3kz4B1 SER 294 HA -0.06 0.11 0.48 -0.75 4.49 4.27 3kz4B1 SER 294 HB2 -0.06 0.05 0.23 -0.04 3.95 4.13 3kz4B1 SER 294 HB3 -0.04 -0.02 0.17 -0.04 3.93 4.00 3kz4B1 THR 295 H -0.05 -0.07 -1.68 -0.55 8.28 5.94 3kz4B1 THR 295 HA -0.11 0.21 0.67 -0.75 4.39 4.40 3kz4B1 THR 295 HB 0.03 -0.02 -0.14 -0.04 4.32 4.15 3kz4B1 THR 295 HG23 0.01 0.03 -0.06 -0.04 1.22 1.15 3kz4B1 ALA 296 H -0.08 0.42 0.05 -0.55 8.40 8.25 3kz4B1 ALA 296 HA -0.13 0.01 0.37 -0.75 4.34 3.83 3kz4B1 ALA 296 HB3 -0.16 -0.03 0.05 -0.04 1.41 1.22 3kz4B1 ARG 297 H 0.03 0.15 0.21 -0.55 8.46 8.31 3kz4B1 ARG 297 HA -0.02 0.39 0.76 -0.75 4.34 4.73 3kz4B1 ARG 297 HB2 0.14 -0.14 0.02 -0.04 1.90 1.88 3kz4B1 ARG 297 HB3 0.08 0.05 0.01 -0.04 1.80 1.90 3kz4B1 ARG 297 HG2 0.10 0.23 -0.84 -0.04 1.67 1.13 3kz4B1 ARG 297 HG3 0.68 -0.22 -0.11 -0.04 1.67 1.97 3kz4B1 ARG 297 HD2 0.24 0.00 -0.10 -0.04 3.22 3.32 3kz4B1 ARG 297 HD3 0.02 0.12 0.07 -0.04 3.22 3.39 3kz4B1 TYR 298 H -0.15 0.51 0.25 -0.55 8.29 8.36 3kz4B1 TYR 298 HA 0.03 0.20 0.97 -0.75 4.56 5.01 3kz4B1 TYR 298 HB2 -0.03 0.01 0.12 -0.04 3.06 3.13 3kz4B1 TYR 298 HB3 -0.05 -0.05 -0.11 -0.04 2.98 2.73 3kz4B1 TYR 298 HD2 -0.04 0.02 -0.35 -0.04 7.15 6.74 3kz4B1 TYR 298 HE2 -0.00 -0.10 -0.21 -0.04 6.85 6.50 3kz4B1 ILE 299 H 0.36 0.20 0.14 -0.55 8.25 8.40 3kz4B1 ILE 299 HA 0.10 0.23 1.08 -0.75 4.18 4.83 3kz4B1 ILE 299 HB 0.08 0.10 0.03 -0.04 1.89 2.05 3kz4B1 ILE 299 HG12 0.13 -0.06 0.08 -0.04 1.49 1.60 3kz4B1 ILE 299 HG13 0.11 -0.03 0.16 -0.04 1.21 1.40 3kz4B1 ILE 299 HG23 0.05 0.06 0.02 -0.04 0.93 1.01 3kz4B1 ILE 299 HD13 0.05 0.00 0.01 -0.04 0.88 0.91 3kz4B1 ARG 300 H 0.12 0.12 0.09 -0.55 8.46 8.24 3kz4B1 ARG 300 HA 0.46 0.04 0.34 -0.75 4.34 4.43 3kz4B1 ARG 300 HB2 0.08 0.00 0.14 -0.04 1.90 2.08 3kz4B1 ARG 300 HB3 0.07 0.02 0.07 -0.04 1.80 1.92 3kz4B1 ARG 300 HG2 0.09 -0.21 0.02 -0.04 1.67 1.53 3kz4B1 ARG 300 HG3 0.18 0.04 0.07 -0.04 1.67 1.92 3kz4B1 ARG 300 HD2 0.04 0.03 0.02 -0.04 3.22 3.27 3kz4B1 ARG 300 HD3 0.04 -0.02 0.01 -0.04 3.22 3.21 3kz4B1 PRO 301 HA 0.04 0.16 0.52 -0.51 4.44 4.64 3kz4B1 PRO 301 HB2 -0.03 -0.04 -0.06 -0.04 2.28 2.11 3kz4B1 PRO 301 HB3 -0.00 0.06 0.07 -0.04 2.02 2.10 3kz4B1 PRO 301 HG2 0.13 0.03 0.05 -0.04 2.03 2.20 3kz4B1 PRO 301 HG3 0.06 0.11 0.07 -0.04 2.03 2.23 3kz4B1 PRO 301 HD2 0.09 0.02 0.18 -0.04 3.68 3.93 3kz4B1 PRO 301 HD3 0.12 0.08 0.18 -0.04 3.65 3.99 3kz4B1 ASN 302 H 0.04 -0.01 -0.22 -0.55 8.53 7.78 3kz4B1 ASN 302 HA 0.02 -0.11 0.33 -0.75 4.76 4.24 3kz4B1 ASN 302 HB2 0.02 0.01 -0.13 -0.04 2.88 2.74 3kz4B1 ASN 302 HB3 0.02 0.28 0.00 -0.04 2.79 3.04 3kz4B1 ASN 302 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.94 3kz4B1 ASN 302 HD22 0.02 -0.05 0.02 -0.04 7.74 7.69 3kz4B1 LEU 303 H -0.02 0.04 -0.02 -0.55 8.37 7.83 3kz4B1 LEU 303 HA 0.01 0.34 0.90 -0.75 4.35 4.84 3kz4B1 LEU 303 HB2 -0.14 -0.04 0.05 -0.04 1.64 1.47 3kz4B1 LEU 303 HB3 -0.44 0.04 0.10 -0.04 1.64 1.30 3kz4B1 LEU 303 HG -0.12 -0.21 -0.56 -0.04 1.64 0.71 3kz4B1 LEU 303 HD13 -0.31 0.00 -0.06 -0.04 0.93 0.53 3kz4B1 LEU 303 HD23 -0.30 0.14 -0.16 -0.04 0.89 0.53 3kz4B1 LEU 304 H 0.05 0.07 -0.17 -0.55 8.37 7.78 3kz4B1 LEU 304 HA 0.04 -0.03 0.42 -0.75 4.35 4.03 3kz4B1 LEU 304 HB2 0.03 0.09 0.03 -0.04 1.64 1.74 3kz4B1 LEU 304 HB3 0.03 -0.02 0.07 -0.04 1.64 1.67 3kz4B1 LEU 304 HG 0.02 -0.04 0.02 -0.04 1.64 1.60 3kz4B1 LEU 304 HD13 0.00 0.01 0.00 -0.04 0.93 0.90 3kz4B1 LEU 304 HD23 0.02 -0.01 0.00 -0.04 0.89 0.86 3kz4B1 GLN 305 H 0.07 0.00 0.18 -0.55 8.47 8.17 3kz4B1 GLN 305 HA 0.18 0.21 0.36 -0.75 4.36 4.35 3kz4B1 GLN 305 HB2 0.07 -0.06 0.12 -0.04 2.15 2.24 3kz4B1 GLN 305 HB3 0.08 -0.14 0.20 -0.04 2.02 2.12 3kz4B1 GLN 305 HG2 0.05 -0.00 0.13 -0.04 2.40 2.53 3kz4B1 GLN 305 HG3 0.05 -0.07 0.08 -0.04 2.39 2.41 3kz4B1 GLN 305 HE21 0.16 0.06 -0.09 -0.04 6.97 7.06 3kz4B1 GLN 305 HE22 0.13 -0.11 -0.31 -0.04 7.69 7.37 3kz4B1 ASP 306 H 0.11 0.10 0.15 -0.55 8.40 8.21 3kz4B1 ASP 306 HA 0.20 0.09 0.39 -0.75 4.63 4.55 3kz4B1 ASP 306 HB2 0.15 -0.08 0.01 -0.04 2.71 2.75 3kz4B1 ASP 306 HB3 0.28 0.07 -0.21 -0.04 2.70 2.80 3kz4B1 ARG 307 H 0.09 0.01 -0.40 -0.55 8.46 7.60 3kz4B1 ARG 307 HA 0.04 -0.06 0.33 -0.75 4.34 3.89 3kz4B1 ARG 307 HB2 -0.03 0.11 -0.13 -0.04 1.90 1.81 3kz4B1 ARG 307 HB3 -0.04 -0.05 -0.01 -0.04 1.80 1.66 3kz4B1 ARG 307 HG2 0.02 -0.10 -0.00 -0.04 1.67 1.54 3kz4B1 ARG 307 HG3 -0.01 0.20 -0.15 -0.04 1.67 1.67 3kz4B1 ARG 307 HD2 -0.03 -0.03 -0.01 -0.04 3.22 3.11 3kz4B1 ARG 307 HD3 -0.02 -0.10 -0.03 -0.04 3.22 3.04 3kz4B1 LEU 308 H 0.14 2.03 0.67 -0.55 8.37 10.67 3kz4B1 LEU 308 HA -0.01 0.12 0.84 -0.75 4.35 4.55 3kz4B1 LEU 308 HB2 0.17 0.10 0.16 -0.04 1.64 2.03 3kz4B1 LEU 308 HB3 -0.04 -0.09 -0.10 -0.04 1.64 1.37 3kz4B1 LEU 308 HG -0.05 -0.00 -0.23 -0.04 1.64 1.32 3kz4B1 LEU 308 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.78 3kz4B1 LEU 308 HD23 -0.07 0.03 -0.08 -0.04 0.89 0.73 3kz4B1 ASN 309 H -0.05 0.26 -0.02 -0.55 8.53 8.17 3kz4B1 ASN 309 HA -0.64 0.06 0.64 -0.75 4.76 4.07 3kz4B1 ASN 309 HB2 -0.06 0.04 0.12 -0.04 2.88 2.93 3kz4B1 ASN 309 HB3 -0.12 0.01 -0.05 -0.04 2.79 2.59 3kz4B1 ASN 309 HD21 0.04 0.05 -0.09 -0.04 7.03 6.99 3kz4B1 ASN 309 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 3kz4B1 LEU 310 H -0.44 0.33 0.08 -0.55 8.37 7.79 3kz4B1 LEU 310 HA -0.12 0.11 0.60 -0.75 4.35 4.18 3kz4B1 LEU 310 HB2 0.34 0.02 -0.06 -0.04 1.64 1.91 3kz4B1 LEU 310 HB3 -0.22 0.02 0.03 -0.04 1.64 1.43 3kz4B1 LEU 310 HG 0.12 -0.02 0.12 -0.04 1.64 1.82 3kz4B1 LEU 310 HD13 0.04 0.03 -0.01 -0.04 0.93 0.95 3kz4B1 LEU 310 HD23 -0.06 0.00 -0.26 -0.04 0.89 0.52 3kz4B1 HIS 311 H -1.04 0.09 -0.04 -0.55 8.41 6.88 3kz4B1 HIS 311 HA -0.44 0.09 0.35 -0.75 4.63 3.88 3kz4B1 HIS 311 HB2 -0.15 0.06 0.16 -0.04 3.26 3.29 3kz4B1 HIS 311 HB3 -0.32 0.11 0.07 -0.04 3.20 3.02 3kz4B1 HIS 311 HD2 0.72 0.07 0.07 -0.04 6.97 7.78 3kz4B1 HIS 311 HE1 0.10 0.02 -0.07 -0.04 7.75 7.76 3kz4B1 ASP 312 H 0.08 0.30 -0.85 -0.55 8.40 7.38 3kz4B1 ASP 312 HA -0.02 0.10 0.31 -0.75 4.63 4.27 3kz4B1 ASP 312 HB2 0.01 0.01 0.13 -0.04 2.71 2.82 3kz4B1 ASP 312 HB3 0.00 0.01 -0.53 -0.04 2.70 2.14 3kz4B1 ASN 313 H 0.11 0.16 0.07 -0.55 8.53 8.32 3kz4B1 ASN 313 HA -0.03 0.05 0.35 -0.75 4.76 4.38 3kz4B1 ASN 313 HB2 0.04 0.42 0.22 -0.04 2.88 3.51 3kz4B1 ASN 313 HB3 0.07 -0.03 -0.05 -0.04 2.79 2.74 3kz4B1 ASN 313 HD21 -0.15 -0.03 0.06 -0.04 7.03 6.87 3kz4B1 ASN 313 HD22 -0.10 -0.04 0.20 -0.04 7.74 7.76 3kz4B1 PHE 314 H 0.62 0.35 0.20 -0.55 8.34 8.95 3kz4B1 PHE 314 HA 0.05 0.13 0.60 -0.75 4.62 4.64 3kz4B1 PHE 314 HB2 0.16 0.05 0.24 -0.04 3.15 3.56 3kz4B1 PHE 314 HB3 0.07 -0.04 0.16 -0.04 3.06 3.21 3kz4B1 PHE 314 HD2 0.03 -0.05 0.05 -0.04 7.28 7.27 3kz4B1 PHE 314 HE2 0.01 0.10 -0.09 -0.04 7.38 7.36 3kz4B1 PHE 314 HZ 0.02 0.09 -0.29 -0.04 7.32 7.10 3kz4B1 GLU 315 H 0.06 0.60 -0.22 -0.55 8.60 8.49 3kz4B1 GLU 315 HA 0.18 0.06 0.29 -0.75 4.29 4.07 3kz4B1 GLU 315 HB2 0.03 -0.04 0.18 -0.04 2.09 2.21 3kz4B1 GLU 315 HB3 0.05 0.03 -0.01 -0.04 1.99 2.03 3kz4B1 GLU 315 HG2 0.01 0.02 -0.04 -0.04 2.34 2.29 3kz4B1 GLU 315 HG3 0.01 0.05 -0.01 -0.04 2.34 2.35 3kz4B1 SER 316 H 0.06 0.15 0.02 -0.55 8.46 8.13 3kz4B1 SER 316 HA 0.06 0.07 0.41 -0.75 4.49 4.28 3kz4B1 SER 316 HB2 0.04 -0.04 0.06 -0.04 3.95 3.96 3kz4B1 SER 316 HB3 0.03 0.71 0.34 -0.04 3.93 4.97 3kz4B1 LEU 317 H 0.17 0.13 -0.49 -0.55 8.37 7.64 3kz4B1 LEU 317 HA 0.10 0.11 0.51 -0.75 4.35 4.31 3kz4B1 LEU 317 HB2 0.14 0.06 0.04 -0.04 1.64 1.84 3kz4B1 LEU 317 HB3 -0.08 0.03 0.02 -0.04 1.64 1.57 3kz4B1 LEU 317 HG 0.11 -0.14 -0.02 -0.04 1.64 1.56 3kz4B1 LEU 317 HD13 0.10 -0.01 -0.04 -0.04 0.93 0.95 3kz4B1 LEU 317 HD23 -0.13 0.02 -0.20 -0.04 0.89 0.54 3kz4B1 TRP 318 H 0.39 0.48 0.11 -0.55 7.97 8.40 3kz4B1 TRP 318 HA 0.10 0.05 0.44 -0.75 4.62 4.46 3kz4B1 TRP 318 HB2 0.09 0.04 0.15 -0.04 3.23 3.47 3kz4B1 TRP 318 HB3 0.06 -0.01 -0.05 -0.04 3.23 3.19 3kz4B1 TRP 318 HD1 0.13 0.03 -0.27 -0.04 7.22 7.07 3kz4B1 TRP 318 HE1 0.35 -0.16 -0.11 -0.04 10.20 10.24 3kz4B1 TRP 318 HE3 0.02 -0.06 -0.07 -0.04 7.59 7.44 3kz4B1 TRP 318 HZ2 -0.02 -0.09 0.02 -0.04 7.44 7.31 3kz4B1 TRP 318 HZ3 -0.02 0.28 0.10 -0.04 7.13 7.45 3kz4B1 TRP 318 HH2 -0.02 0.12 0.08 -0.04 7.19 7.33 3kz4B1 ASP 319 H 0.26 0.55 -0.09 -0.55 8.40 8.57 3kz4B1 ASP 319 HA 0.16 -0.02 0.39 -0.75 4.63 4.40 3kz4B1 ASP 319 HB2 0.12 -0.03 0.06 -0.04 2.71 2.82 3kz4B1 ASP 319 HB3 0.10 0.22 0.03 -0.04 2.70 3.00 3kz4B1 THR 320 H 0.13 0.27 -0.42 -0.55 8.28 7.71 3kz4B1 THR 320 HA 0.09 -0.02 0.29 -0.75 4.39 4.00 3kz4B1 THR 320 HB 0.31 0.12 0.03 -0.04 4.32 4.74 3kz4B1 THR 320 HG23 0.22 0.04 0.00 -0.04 1.22 1.45 3kz4B1 ILE 321 H -0.00 0.40 -0.24 -0.55 8.25 7.85 3kz4B1 ILE 321 HA -0.15 0.01 0.52 -0.75 4.18 3.81 3kz4B1 ILE 321 HB -0.54 0.06 0.28 -0.04 1.89 1.65 3kz4B1 ILE 321 HG12 -0.18 -0.03 0.01 -0.04 1.49 1.25 3kz4B1 ILE 321 HG13 0.01 0.06 0.05 -0.04 1.21 1.29 3kz4B1 ILE 321 HG23 -0.46 0.00 -0.11 -0.04 0.93 0.32 3kz4B1 ILE 321 HD13 -0.48 -0.09 -0.16 -0.04 0.88 0.11 3kz4B1 THR 322 H -0.07 0.66 0.11 -0.55 8.28 8.44 3kz4B1 THR 322 HA -0.00 0.19 0.31 -0.75 4.39 4.14 3kz4B1 THR 322 HB 0.07 -0.09 0.09 -0.04 4.32 4.35 3kz4B1 THR 322 HG23 0.09 0.05 -0.29 -0.04 1.22 1.03 3kz4B1 THR 323 H 0.04 0.58 -0.13 -0.55 8.28 8.22 3kz4B1 THR 323 HA 0.10 -0.08 0.30 -0.75 4.39 3.97 3kz4B1 THR 323 HB 0.04 0.12 0.12 -0.04 4.32 4.56 3kz4B1 THR 323 HG23 0.07 -0.03 -0.05 -0.04 1.22 1.17 3kz4B1 SER 324 H -0.03 0.48 -0.19 -0.55 8.46 8.17 3kz4B1 SER 324 HA -0.08 -0.14 0.37 -0.75 4.49 3.89 3kz4B1 SER 324 HB2 -0.14 0.09 0.25 -0.04 3.95 4.10 3kz4B1 SER 324 HB3 -0.19 0.13 0.34 -0.04 3.93 4.17 3kz4B1 ASN 325 H -0.13 0.62 0.12 -0.55 8.53 8.59 3kz4B1 ASN 325 HA -0.12 -0.08 0.34 -0.75 4.76 4.14 3kz4B1 ASN 325 HB2 -0.06 0.14 0.11 -0.04 2.88 3.03 3kz4B1 ASN 325 HB3 -0.00 -0.06 0.01 -0.04 2.79 2.70 3kz4B1 ASN 325 HD21 -0.12 -0.03 0.03 -0.04 7.03 6.87 3kz4B1 ASN 325 HD22 -0.05 -0.02 0.01 -0.04 7.74 7.64 3kz4B1 TYR 326 H 0.10 0.89 -0.48 -0.55 8.29 8.25 3kz4B1 TYR 326 HA -0.02 -0.09 0.43 -0.75 4.56 4.13 3kz4B1 TYR 326 HB2 -0.03 -0.02 -0.09 -0.04 3.06 2.89 3kz4B1 TYR 326 HB3 -0.03 0.33 0.22 -0.04 2.98 3.46 3kz4B1 TYR 326 HD2 -0.03 -0.01 -0.14 -0.04 7.15 6.93 3kz4B1 TYR 326 HE2 -0.04 0.00 -0.03 -0.04 6.85 6.74 3kz4B1 ILE 327 H -0.03 0.63 0.21 -0.55 8.25 8.51 3kz4B1 ILE 327 HA -0.38 -0.10 0.34 -0.75 4.18 3.29 3kz4B1 ILE 327 HB -0.09 0.11 0.12 -0.04 1.89 1.99 3kz4B1 ILE 327 HG12 -0.07 -0.12 0.02 -0.04 1.49 1.27 3kz4B1 ILE 327 HG13 0.01 0.23 0.06 -0.04 1.21 1.47 3kz4B1 ILE 327 HG23 -0.09 -0.04 -0.11 -0.04 0.93 0.64 3kz4B1 ILE 327 HD13 -0.01 -0.05 -0.16 -0.04 0.88 0.61 3kz4B1 LEU 328 H -0.09 0.63 -0.22 -0.55 8.37 8.13 3kz4B1 LEU 328 HA -0.05 -0.07 0.33 -0.75 4.35 3.81 3kz4B1 LEU 328 HB2 -0.11 -0.06 0.01 -0.04 1.64 1.44 3kz4B1 LEU 328 HB3 -0.03 0.43 0.13 -0.04 1.64 2.13 3kz4B1 LEU 328 HG 0.28 -0.00 -0.23 -0.04 1.64 1.64 3kz4B1 LEU 328 HD13 -0.08 -0.02 0.02 -0.04 0.93 0.81 3kz4B1 LEU 328 HD23 -0.18 0.01 0.04 -0.04 0.89 0.72 3kz4B1 ALA 329 H -0.03 0.55 -0.16 -0.55 8.40 8.22 3kz4B1 ALA 329 HA -0.02 -0.01 0.39 -0.75 4.34 3.95 3kz4B1 ALA 329 HB3 -0.02 0.03 0.19 -0.04 1.41 1.58 3kz4B1 ARG 330 H -0.27 0.46 0.02 -0.55 8.46 8.12 3kz4B1 ARG 330 HA -0.12 -0.06 0.37 -0.75 4.34 3.78 3kz4B1 ARG 330 HB2 -0.26 0.12 0.15 -0.04 1.90 1.87 3kz4B1 ARG 330 HB3 -0.13 -0.06 0.00 -0.04 1.80 1.57 3kz4B1 ARG 330 HG2 -0.17 -0.08 -0.06 -0.04 1.67 1.32 3kz4B1 ARG 330 HG3 -0.59 0.09 -0.03 -0.04 1.67 1.09 3kz4B1 ARG 330 HD2 -0.13 -0.03 -0.04 -0.04 3.22 2.98 3kz4B1 ARG 330 HD3 -0.37 -0.00 -0.03 -0.04 3.22 2.77 3kz4B1 SER 331 H -0.08 0.58 -0.27 -0.55 8.46 8.13 3kz4B1 SER 331 HA -0.02 -0.11 0.29 -0.75 4.49 3.89 3kz4B1 SER 331 HB2 -0.03 -0.13 0.08 -0.04 3.95 3.84 3kz4B1 SER 331 HB3 0.01 0.40 0.14 -0.04 3.93 4.44 3kz4B1 VAL 332 H -0.05 0.62 -0.44 -0.55 8.24 7.82 3kz4B1 VAL 332 HA 0.00 0.08 0.87 -0.75 4.13 4.34 3kz4B1 VAL 332 HB -0.20 -0.03 0.09 -0.04 2.12 1.94 3kz4B1 VAL 332 HG13 -0.13 -0.04 -0.08 -0.04 0.97 0.68 3kz4B1 VAL 332 HG23 -0.04 0.07 -0.02 -0.04 0.95 0.92 3kz4B1 VAL 333 H -0.07 0.41 0.12 -0.55 8.24 8.15 3kz4B1 VAL 333 HA -0.00 -0.04 0.34 -0.75 4.13 3.67 3kz4B1 VAL 333 HB -0.03 0.01 0.17 -0.04 2.12 2.22 3kz4B1 VAL 333 HG13 -0.06 0.01 -0.13 -0.04 0.97 0.75 3kz4B1 VAL 333 HG23 -0.12 0.03 -0.00 -0.04 0.95 0.81 3kz4B1 PRO 334 HA 0.06 -0.02 0.45 -0.51 4.44 4.42 3kz4B1 PRO 334 HB2 0.11 -0.07 -0.08 -0.04 2.28 2.20 3kz4B1 PRO 334 HB3 0.06 0.01 0.11 -0.04 2.02 2.17 3kz4B1 PRO 334 HG2 0.09 -0.13 -0.52 -0.04 2.03 1.43 3kz4B1 PRO 334 HG3 0.06 0.02 0.12 -0.04 2.03 2.19 3kz4B1 PRO 334 HD2 0.13 -0.01 0.08 -0.04 3.68 3.83 3kz4B1 PRO 334 HD3 0.03 0.14 0.05 -0.04 3.65 3.82 3kz4B1 ASP 335 H 0.05 0.03 0.19 -0.55 8.40 8.13 3kz4B1 ASP 335 HA 0.08 0.06 0.53 -0.75 4.63 4.54 3kz4B1 ASP 335 HB2 0.02 -0.02 0.09 -0.04 2.71 2.76 3kz4B1 ASP 335 HB3 0.03 -0.05 0.15 -0.04 2.70 2.78 3kz4B1 LEU 336 H 0.00 0.02 0.15 -0.55 8.37 7.99 3kz4B1 LEU 336 HA -0.08 0.17 0.59 -0.75 4.35 4.28 3kz4B1 LEU 336 HB2 -0.06 -0.05 -0.03 -0.04 1.64 1.45 3kz4B1 LEU 336 HB3 -0.13 0.00 0.09 -0.04 1.64 1.56 3kz4B1 LEU 336 HG -0.13 0.03 -0.02 -0.04 1.64 1.48 3kz4B1 LEU 336 HD13 -0.06 -0.00 -0.11 -0.04 0.93 0.71 3kz4B1 LEU 336 HD23 -0.73 0.02 -0.07 -0.04 0.89 0.06 3kz4B1 LYS 337 H -0.06 0.26 0.12 -0.55 8.42 8.18 3kz4B1 LYS 337 HA -0.02 0.11 0.56 -0.75 4.32 4.21 3kz4B1 LYS 337 HB2 -0.02 0.00 -0.09 -0.04 1.87 1.72 3kz4B1 LYS 337 HB3 -0.02 -0.12 0.10 -0.04 1.79 1.72 3kz4B1 LYS 337 HG2 -0.01 0.00 0.06 -0.04 1.46 1.46 3kz4B1 LYS 337 HG3 -0.01 0.12 -0.58 -0.04 1.46 0.94 3kz4B1 LYS 337 HD2 -0.01 0.02 -0.07 -0.04 1.69 1.59 3kz4B1 LYS 337 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.56 3kz4B1 LYS 337 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 3kz4B1 LYS 337 HE3 -0.00 0.07 -0.06 -0.04 2.99 2.96 3kz4B1 GLU 338 H -0.02 0.12 0.09 -0.55 8.60 8.25 3kz4B1 GLU 338 HA -0.02 -0.03 0.40 -0.75 4.29 3.89 3kz4B1 GLU 338 HB2 -0.02 0.01 -0.17 -0.04 2.09 1.87 3kz4B1 GLU 338 HB3 -0.02 0.01 0.04 -0.04 1.99 1.98 3kz4B1 GLU 338 HG2 -0.01 -0.01 0.07 -0.04 2.34 2.34 3kz4B1 GLU 338 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.28 3kz4B1 LEU 339 H -0.02 -0.01 -0.02 -0.55 8.37 7.79 3kz4B1 LEU 339 HA -0.02 0.31 0.91 -0.75 4.35 4.79 3kz4B1 LEU 339 HB2 -0.01 -0.13 -0.10 -0.04 1.64 1.36 3kz4B1 LEU 339 HB3 -0.01 0.01 0.10 -0.04 1.64 1.69 3kz4B1 LEU 339 HG -0.02 -0.11 -0.39 -0.04 1.64 1.08 3kz4B1 LEU 339 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.78 3kz4B1 LEU 339 HD23 -0.04 0.10 -0.08 -0.04 0.89 0.84 3kz4B1 VAL 340 H -0.02 0.38 0.11 -0.55 8.24 8.17 3kz4B1 VAL 340 HA -0.01 0.13 0.82 -0.75 4.13 4.31 3kz4B1 VAL 340 HB -0.01 -0.01 0.05 -0.04 2.12 2.11 3kz4B1 VAL 340 HG13 -0.01 0.00 -0.07 -0.04 0.97 0.85 3kz4B1 VAL 340 HG23 -0.02 0.11 -0.17 -0.04 0.95 0.82 3kz4B1 SER 341 H -0.01 0.21 0.08 -0.55 8.46 8.19 3kz4B1 SER 341 HA -0.00 -0.01 0.30 -0.75 4.49 4.02 3kz4B1 SER 341 HB2 0.00 -0.04 0.05 -0.04 3.95 3.91 3kz4B1 SER 341 HB3 -0.00 0.12 0.14 -0.04 3.93 4.15 3kz4B1 THR 342 H 0.00 0.09 0.15 -0.55 8.28 7.98 3kz4B1 THR 342 HA 0.01 0.13 0.40 -0.75 4.39 4.17 3kz4B1 THR 342 HB 0.02 -0.06 0.15 -0.04 4.32 4.38 3kz4B1 THR 342 HG23 0.02 -0.01 0.02 -0.04 1.22 1.21 3kz4B1 GLU 343 H 0.01 0.06 -0.13 -0.55 8.60 7.99 3kz4B1 GLU 343 HA 0.03 0.02 0.28 -0.75 4.29 3.87 3kz4B1 GLU 343 HB2 0.01 -0.03 0.07 -0.04 2.09 2.09 3kz4B1 GLU 343 HB3 0.02 0.07 -0.01 -0.04 1.99 2.03 3kz4B1 GLU 343 HG2 0.02 0.00 0.03 -0.04 2.34 2.35 3kz4B1 GLU 343 HG3 0.02 -0.07 0.06 -0.04 2.34 2.30 3kz4B1 ALA 344 H 0.01 0.04 -0.17 -0.55 8.40 7.72 3kz4B1 ALA 344 HA 0.01 -0.00 0.31 -0.75 4.34 3.90 3kz4B1 ALA 344 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 3kz4B1 GLN 345 H 0.00 0.43 -0.16 -0.55 8.47 8.20 3kz4B1 GLN 345 HA -0.00 0.02 0.37 -0.75 4.36 3.99 3kz4B1 GLN 345 HB2 -0.01 0.02 0.02 -0.04 2.15 2.14 3kz4B1 GLN 345 HB3 -0.01 0.04 0.09 -0.04 2.02 2.11 3kz4B1 GLN 345 HG2 -0.02 0.05 -0.11 -0.04 2.40 2.27 3kz4B1 GLN 345 HG3 -0.02 -0.08 -0.24 -0.04 2.39 2.00 3kz4B1 GLN 345 HE21 -0.02 0.04 -0.01 -0.04 6.97 6.94 3kz4B1 GLN 345 HE22 -0.02 -0.11 -0.04 -0.04 7.69 7.49 3kz4B1 ILE 346 H 0.01 0.46 0.03 -0.55 8.25 8.20 3kz4B1 ILE 346 HA -0.01 0.02 0.35 -0.75 4.18 3.79 3kz4B1 ILE 346 HB 0.06 0.05 0.02 -0.04 1.89 1.98 3kz4B1 ILE 346 HG12 -0.01 -0.00 0.02 -0.04 1.49 1.45 3kz4B1 ILE 346 HG13 0.01 0.36 0.10 -0.04 1.21 1.64 3kz4B1 ILE 346 HG23 0.10 -0.02 0.04 -0.04 0.93 1.00 3kz4B1 ILE 346 HD13 0.04 -0.05 -0.06 -0.04 0.88 0.77 3kz4B1 GLN 347 H 0.03 0.57 -0.44 -0.55 8.47 8.08 3kz4B1 GLN 347 HA 0.06 -0.00 0.55 -0.75 4.36 4.21 3kz4B1 GLN 347 HB2 0.03 0.11 0.06 -0.04 2.15 2.30 3kz4B1 GLN 347 HB3 0.02 0.06 0.04 -0.04 2.02 2.10 3kz4B1 GLN 347 HG2 0.03 -0.05 0.08 -0.04 2.40 2.41 3kz4B1 GLN 347 HG3 0.03 -0.04 0.01 -0.04 2.39 2.34 3kz4B1 GLN 347 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 3kz4B1 GLN 347 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 3kz4B1 LYS 348 H 0.01 0.54 0.15 -0.55 8.42 8.57 3kz4B1 LYS 348 HA 0.01 0.01 0.47 -0.75 4.32 4.06 3kz4B1 LYS 348 HB2 0.00 -0.03 0.12 -0.04 1.87 1.93 3kz4B1 LYS 348 HB3 0.00 0.07 0.18 -0.04 1.79 1.99 3kz4B1 LYS 348 HG2 -0.01 -0.01 0.01 -0.04 1.46 1.41 3kz4B1 LYS 348 HG3 -0.01 0.10 -0.27 -0.04 1.46 1.25 3kz4B1 LYS 348 HD2 -0.01 0.02 -0.09 -0.04 1.69 1.56 3kz4B1 LYS 348 HD3 -0.01 -0.08 -0.06 -0.04 1.68 1.49 3kz4B1 LYS 348 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 3kz4B1 LYS 348 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.94 3kz4B1 MET 349 H 0.02 0.36 -0.56 -0.55 8.47 7.75 3kz4B1 MET 349 HA -0.01 0.04 0.37 -0.75 4.52 4.17 3kz4B1 MET 349 HB2 -0.01 0.09 0.11 -0.04 2.15 2.30 3kz4B1 MET 349 HB3 0.03 0.30 0.18 -0.04 2.03 2.50 3kz4B1 MET 349 HG2 -0.17 -0.06 -0.02 -0.04 2.63 2.34 3kz4B1 MET 349 HG3 -0.09 -0.06 -0.07 -0.04 2.56 2.29 3kz4B1 MET 349 HE3 -0.04 0.04 -0.18 -0.04 2.10 1.88 3kz4B1 SER 350 H 0.09 0.45 -0.05 -0.55 8.46 8.41 3kz4B1 SER 350 HA 0.17 -0.06 0.46 -0.75 4.49 4.31 3kz4B1 SER 350 HB2 0.17 -0.01 0.16 -0.04 3.95 4.23 3kz4B1 SER 350 HB3 0.07 0.17 0.16 -0.04 3.93 4.30 3kz4B1 GLN 351 H 0.04 0.34 -0.28 -0.55 8.47 8.03 3kz4B1 GLN 351 HA 0.02 -0.02 0.36 -0.75 4.36 3.97 3kz4B1 GLN 351 HB2 0.01 0.17 0.22 -0.04 2.15 2.51 3kz4B1 GLN 351 HB3 0.01 0.01 0.01 -0.04 2.02 2.00 3kz4B1 GLN 351 HG2 0.01 -0.03 0.05 -0.04 2.40 2.38 3kz4B1 GLN 351 HG3 0.02 0.02 0.05 -0.04 2.39 2.44 3kz4B1 GLN 351 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.91 3kz4B1 GLN 351 HE22 0.01 -0.00 -0.06 -0.04 7.69 7.60 3kz4B1 ASP 352 H 0.01 0.44 -0.17 -0.55 8.40 8.14 3kz4B1 ASP 352 HA -0.00 0.02 0.38 -0.75 4.63 4.27 3kz4B1 ASP 352 HB2 -0.00 0.08 0.20 -0.04 2.71 2.94 3kz4B1 ASP 352 HB3 -0.01 0.00 -0.06 -0.04 2.70 2.59 3kz4B1 LEU 353 H 0.03 1.04 0.14 -0.55 8.37 9.04 3kz4B1 LEU 353 HA 0.00 0.05 0.28 -0.75 4.35 3.93 3kz4B1 LEU 353 HB2 0.06 0.38 0.08 -0.04 1.64 2.12 3kz4B1 LEU 353 HB3 0.15 -0.18 -0.15 -0.04 1.64 1.42 3kz4B1 LEU 353 HG -0.02 0.02 0.02 -0.04 1.64 1.62 3kz4B1 LEU 353 HD13 -0.05 -0.05 -0.08 -0.04 0.93 0.71 3kz4B1 LEU 353 HD23 0.02 0.00 0.03 -0.04 0.89 0.90 3kz4B1 GLN 354 H 0.04 0.47 -0.29 -0.55 8.47 8.15 3kz4B1 GLN 354 HA 0.02 -0.01 0.25 -0.75 4.36 3.87 3kz4B1 GLN 354 HB2 0.00 0.11 -0.23 -0.04 2.15 1.99 3kz4B1 GLN 354 HB3 0.00 0.17 0.22 -0.04 2.02 2.37 3kz4B1 GLN 354 HG2 0.01 -0.06 0.01 -0.04 2.40 2.31 3kz4B1 GLN 354 HG3 0.01 -0.06 -0.05 -0.04 2.39 2.25 3kz4B1 GLN 354 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 3kz4B1 GLN 354 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.59 3kz4B1 LEU 355 H 0.07 0.11 -0.06 -0.55 8.37 7.95 3kz4B1 LEU 355 HA 0.13 0.04 0.26 -0.75 4.35 4.03 3kz4B1 LEU 355 HB2 0.04 0.01 0.10 -0.04 1.64 1.74 3kz4B1 LEU 355 HB3 0.00 0.02 0.16 -0.04 1.64 1.78 3kz4B1 LEU 355 HG -0.06 -0.02 0.04 -0.04 1.64 1.56 3kz4B1 LEU 355 HD13 -0.23 -0.01 -0.07 -0.04 0.93 0.58 3kz4B1 LEU 355 HD23 -0.21 0.01 0.03 -0.04 0.89 0.68 3kz4B1 GLU 356 H -0.01 0.09 -0.01 -0.55 8.60 8.12 3kz4B1 GLU 356 HA 0.01 0.06 0.49 -0.75 4.29 4.10 3kz4B1 GLU 356 HB2 -0.03 -0.06 0.11 -0.04 2.09 2.07 3kz4B1 GLU 356 HB3 -0.01 0.03 0.20 -0.04 1.99 2.17 3kz4B1 GLU 356 HG2 -0.01 0.01 0.02 -0.04 2.34 2.31 3kz4B1 GLU 356 HG3 0.00 -0.01 -0.11 -0.04 2.34 2.18 3kz4B1 ALA 357 H 0.03 0.36 0.16 -0.55 8.40 8.41 3kz4B1 ALA 357 HA 0.02 0.14 0.90 -0.75 4.34 4.65 3kz4B1 ALA 357 HB3 0.03 0.03 0.09 -0.04 1.41 1.51 3kz4B1 LEU 358 H 0.03 0.19 -0.07 -0.55 8.37 7.97 3kz4B1 LEU 358 HA 0.03 0.02 0.37 -0.75 4.35 4.02 3kz4B1 LEU 358 HB2 0.04 -0.04 -0.26 -0.04 1.64 1.33 3kz4B1 LEU 358 HB3 0.06 0.05 0.22 -0.04 1.64 1.92 3kz4B1 LEU 358 HG 0.03 -0.00 0.02 -0.04 1.64 1.64 3kz4B1 LEU 358 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.91 3kz4B1 LEU 358 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.79 3kz4B1 THR 359 H 0.07 0.53 0.11 -0.55 8.28 8.45 3kz4B1 THR 359 HA 0.09 -0.00 0.33 -0.75 4.39 4.05 3kz4B1 THR 359 HB 0.13 -0.04 -0.10 -0.04 4.32 4.28 3kz4B1 THR 359 HG23 0.15 0.07 0.11 -0.04 1.22 1.51 3kz4B1 ILE 360 H 0.07 0.17 0.08 -0.55 8.25 8.01 3kz4B1 ILE 360 HA 0.04 0.17 1.00 -0.75 4.18 4.64 3kz4B1 ILE 360 HB 0.04 -0.00 0.25 -0.04 1.89 2.13 3kz4B1 ILE 360 HG12 0.03 -0.01 0.02 -0.04 1.49 1.49 3kz4B1 ILE 360 HG13 0.03 0.17 -0.11 -0.04 1.21 1.26 3kz4B1 ILE 360 HG23 0.02 0.00 0.00 -0.04 0.93 0.91 3kz4B1 ILE 360 HD13 0.04 -0.05 -0.01 -0.04 0.88 0.82 3kz4B1 GLN 361 H 0.05 0.05 -0.01 -0.55 8.47 8.01 3kz4B1 GLN 361 HA 0.03 0.10 0.29 -0.75 4.36 4.02 3kz4B1 GLN 361 HB2 0.05 0.23 -0.26 -0.04 2.15 2.13 3kz4B1 GLN 361 HB3 0.06 -0.08 0.00 -0.04 2.02 1.96 3kz4B1 GLN 361 HG2 0.01 -0.05 0.07 -0.04 2.40 2.39 3kz4B1 GLN 361 HG3 0.02 -0.06 0.10 -0.04 2.39 2.41 3kz4B1 GLN 361 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 3kz4B1 GLN 361 HE22 0.01 -0.03 0.01 -0.04 7.69 7.63 3kz4B1 SER 362 H 0.03 0.08 0.12 -0.55 8.46 8.15 3kz4B1 SER 362 HA 0.06 0.07 0.46 -0.75 4.49 4.33 3kz4B1 SER 362 HB2 0.02 0.11 0.06 -0.04 3.95 4.09 3kz4B1 SER 362 HB3 -0.00 0.05 0.06 -0.04 3.93 4.00 3kz4B1 GLU 363 H 0.02 0.14 0.16 -0.55 8.60 8.37 3kz4B1 GLU 363 HA 0.02 -0.08 0.37 -0.75 4.29 3.85 3kz4B1 GLU 363 HB2 -0.06 -0.01 -0.14 -0.04 2.09 1.83 3kz4B1 GLU 363 HB3 -0.00 0.26 0.07 -0.04 1.99 2.27 3kz4B1 GLU 363 HG2 -0.02 0.06 0.03 -0.04 2.34 2.38 3kz4B1 GLU 363 HG3 0.02 -0.01 0.20 -0.04 2.34 2.51 3kz4B1 THR 364 H 0.10 0.20 -0.23 -0.55 8.28 7.81 3kz4B1 THR 364 HA 0.06 0.22 0.80 -0.75 4.39 4.72 3kz4B1 THR 364 HB 0.04 0.09 -0.00 -0.04 4.32 4.41 3kz4B1 THR 364 HG23 0.01 -0.01 0.10 -0.04 1.22 1.28 3kz4B1 GLN 365 H 0.22 -0.11 0.02 -0.55 8.47 8.06 3kz4B1 GLN 365 HA 0.09 0.24 0.81 -0.75 4.36 4.74 3kz4B1 GLN 365 HB2 0.35 -0.01 0.01 -0.04 2.15 2.46 3kz4B1 GLN 365 HB3 0.09 0.05 0.07 -0.04 2.02 2.18 3kz4B1 GLN 365 HG2 0.14 -0.00 -0.05 -0.04 2.40 2.45 3kz4B1 GLN 365 HG3 0.18 -0.08 -0.04 -0.04 2.39 2.41 3kz4B1 GLN 365 HE21 0.21 0.19 -0.01 -0.04 6.97 7.32 3kz4B1 GLN 365 HE22 0.22 -0.16 -0.00 -0.04 7.69 7.71 3kz4B1 PHE 366 H 0.41 -0.06 -0.09 -0.55 8.34 8.05 3kz4B1 PHE 366 HA 0.03 0.28 0.81 -0.75 4.62 4.98 3kz4B1 PHE 366 HB2 0.02 0.01 0.05 -0.04 3.15 3.20 3kz4B1 PHE 366 HB3 0.02 0.03 0.16 -0.04 3.06 3.23 3kz4B1 PHE 366 HD2 0.02 -0.14 -0.01 -0.04 7.28 7.12 3kz4B1 PHE 366 HE2 0.02 0.07 -0.02 -0.04 7.38 7.41 3kz4B1 PHE 366 HZ 0.01 0.05 -0.05 -0.04 7.32 7.29 3kz4B1 LEU 367 H 0.12 0.15 -0.52 -0.55 8.37 7.57 3kz4B1 LEU 367 HA 0.08 0.09 0.35 -0.75 4.35 4.11 3kz4B1 LEU 367 HB2 0.05 0.03 -0.12 -0.04 1.64 1.56 3kz4B1 LEU 367 HB3 0.04 0.03 0.08 -0.04 1.64 1.75 3kz4B1 LEU 367 HG 0.06 -0.04 -0.01 -0.04 1.64 1.62 3kz4B1 LEU 367 HD13 0.02 0.02 0.02 -0.04 0.93 0.95 3kz4B1 LEU 367 HD23 0.04 0.00 0.01 -0.04 0.89 0.91 3kz4B1 THR 368 H 0.06 -0.30 -1.99 -0.55 8.28 5.50 3kz4B1 THR 368 HA 0.02 0.00 0.21 -0.75 4.39 3.87 3kz4B1 THR 368 HB -0.03 -0.04 -0.04 -0.04 4.32 4.17 3kz4B1 THR 368 HG23 -0.03 0.01 -0.11 -0.04 1.22 1.04 3kz4B1 GLY 369 H 0.06 0.28 -0.24 -0.55 8.43 7.98 3kz4B1 GLY 369 HA2 0.03 -0.05 0.26 -0.51 4.01 3.75 3kz4B1 GLY 369 HA3 0.05 0.04 0.29 -0.51 4.01 3.88 3kz4B1 ILE 370 H 0.03 0.15 0.14 -0.55 8.25 8.02 3kz4B1 ILE 370 HA 0.02 0.03 0.33 -0.75 4.18 3.81 3kz4B1 ILE 370 HB 0.03 0.17 0.00 -0.04 1.89 2.05 3kz4B1 ILE 370 HG12 0.02 0.01 0.02 -0.04 1.49 1.51 3kz4B1 ILE 370 HG13 0.03 -0.11 -0.25 -0.04 1.21 0.84 3kz4B1 ILE 370 HG23 0.02 -0.01 0.11 -0.04 0.93 1.02 3kz4B1 ILE 370 HD13 0.02 0.03 -0.06 -0.04 0.88 0.84 3kz4B1 ASN 371 H 0.02 -0.02 -0.74 -0.55 8.53 7.25 3kz4B1 ASN 371 HA 0.03 0.08 0.39 -0.75 4.76 4.51 3kz4B1 ASN 371 HB2 0.01 -0.08 -0.01 -0.04 2.88 2.76 3kz4B1 ASN 371 HB3 0.02 0.04 -0.04 -0.04 2.79 2.77 3kz4B1 ASN 371 HD21 0.01 -0.06 -0.85 -0.04 7.03 6.10 3kz4B1 ASN 371 HD22 0.02 -0.22 -0.11 -0.04 7.74 7.40 3kz4B1 SER 372 H 0.02 0.04 -0.16 -0.55 8.46 7.81 3kz4B1 SER 372 HA 0.01 0.10 0.27 -0.75 4.49 4.11 3kz4B1 SER 372 HB2 0.01 0.01 -0.07 -0.04 3.95 3.86 3kz4B1 SER 372 HB3 0.01 0.08 0.04 -0.04 3.93 4.02 3kz4B1 GLN 373 H 0.03 0.11 -1.19 -0.55 8.47 6.87 3kz4B1 GLN 373 HA 0.03 0.15 0.82 -0.75 4.36 4.60 3kz4B1 GLN 373 HB2 0.02 -0.05 -0.00 -0.04 2.15 2.08 3kz4B1 GLN 373 HB3 0.03 0.29 0.25 -0.04 2.02 2.55 3kz4B1 GLN 373 HG2 0.03 -0.01 0.01 -0.04 2.40 2.38 3kz4B1 GLN 373 HG3 0.04 -0.03 -0.21 -0.04 2.39 2.14 3kz4B1 GLN 373 HE21 0.03 0.07 -0.03 -0.04 6.97 7.00 3kz4B1 GLN 373 HE22 0.04 -0.07 -0.09 -0.04 7.69 7.53 3kz4B1 ALA 374 H 0.04 0.67 0.32 -0.55 8.40 8.88 3kz4B1 ALA 374 HA 0.05 -0.03 0.39 -0.75 4.34 4.00 3kz4B1 ALA 374 HB3 0.04 -0.02 0.12 -0.04 1.41 1.51 3kz4B1 ALA 375 H 0.05 0.51 -0.28 -0.55 8.40 8.14 3kz4B1 ALA 375 HA 0.10 0.02 0.38 -0.75 4.34 4.08 3kz4B1 ALA 375 HB3 0.04 0.01 -0.03 -0.04 1.41 1.38 3kz4B1 ASN 376 H 0.06 0.36 -0.06 -0.55 8.53 8.34 3kz4B1 ASN 376 HA 0.14 0.04 0.43 -0.75 4.76 4.61 3kz4B1 ASN 376 HB2 0.05 0.05 0.21 -0.04 2.88 3.15 3kz4B1 ASN 376 HB3 0.06 -0.01 0.12 -0.04 2.79 2.91 3kz4B1 ASN 376 HD21 0.06 0.05 0.04 -0.04 7.03 7.14 3kz4B1 ASN 376 HD22 0.05 -0.03 -0.01 -0.04 7.74 7.71 3kz4B1 ASP 377 H 0.08 0.37 -0.25 -0.55 8.40 8.05 3kz4B1 ASP 377 HA 0.07 0.04 0.38 -0.75 4.63 4.36 3kz4B1 ASP 377 HB2 0.05 -0.03 0.00 -0.04 2.71 2.69 3kz4B1 ASP 377 HB3 0.06 0.02 0.11 -0.04 2.70 2.85 3kz4B1 CYS 378 H 0.10 0.83 0.04 -0.55 8.50 8.92 3kz4B1 CYS 378 HA 0.08 -0.05 0.26 -0.75 4.58 4.11 3kz4B1 CYS 378 HB2 0.10 -0.17 -0.05 -0.04 2.97 2.81 3kz4B1 CYS 378 HB3 0.14 0.11 0.01 -0.04 2.97 3.19 3kz4B1 PHE 379 H 0.25 0.61 -0.40 -0.55 8.34 8.25 3kz4B1 PHE 379 HA 0.08 -0.01 0.38 -0.75 4.62 4.31 3kz4B1 PHE 379 HB2 0.07 0.01 0.08 -0.04 3.15 3.27 3kz4B1 PHE 379 HB3 0.05 0.06 0.22 -0.04 3.06 3.35 3kz4B1 PHE 379 HD2 0.07 0.01 -0.03 -0.04 7.28 7.29 3kz4B1 PHE 379 HE2 0.07 0.06 -0.09 -0.04 7.38 7.38 3kz4B1 PHE 379 HZ 0.07 -0.02 -0.10 -0.04 7.32 7.24 3kz4B1 LYS 380 H 0.17 0.56 0.08 -0.55 8.42 8.68 3kz4B1 LYS 380 HA -0.22 0.01 0.36 -0.75 4.32 3.71 3kz4B1 LYS 380 HB2 0.03 -0.06 0.26 -0.04 1.87 2.06 3kz4B1 LYS 380 HB3 -0.05 -0.07 0.06 -0.04 1.79 1.70 3kz4B1 LYS 380 HG2 0.05 0.15 0.07 -0.04 1.46 1.69 3kz4B1 LYS 380 HG3 0.14 0.09 0.12 -0.04 1.46 1.78 3kz4B1 LYS 380 HD2 0.03 -0.14 -0.04 -0.04 1.69 1.50 3kz4B1 LYS 380 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 3kz4B1 LYS 380 HE2 0.04 0.37 -0.03 -0.04 2.99 3.32 3kz4B1 LYS 380 HE3 0.07 -0.14 -0.03 -0.04 2.99 2.84 3kz4B1 THR 381 H 0.03 0.42 -0.01 -0.55 8.28 8.18 3kz4B1 THR 381 HA 0.21 -0.08 0.25 -0.75 4.39 4.02 3kz4B1 THR 381 HB 0.05 0.07 -0.02 -0.04 4.32 4.38 3kz4B1 THR 381 HG23 0.04 -0.02 -0.18 -0.04 1.22 1.02 3kz4B1 LEU 382 H -0.03 0.50 -0.44 -0.55 8.37 7.85 3kz4B1 LEU 382 HA -0.08 -0.07 0.34 -0.75 4.35 3.79 3kz4B1 LEU 382 HB2 -0.03 0.32 0.27 -0.04 1.64 2.16 3kz4B1 LEU 382 HB3 -0.09 -0.06 0.02 -0.04 1.64 1.47 3kz4B1 LEU 382 HG -0.06 -0.04 0.01 -0.04 1.64 1.50 3kz4B1 LEU 382 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.78 3kz4B1 LEU 382 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.85 3kz4B1 ILE 383 H -0.22 0.55 0.10 -0.55 8.25 8.13 3kz4B1 ILE 383 HA -0.10 -0.01 0.40 -0.75 4.18 3.71 3kz4B1 ILE 383 HB -0.18 0.00 0.19 -0.04 1.89 1.86 3kz4B1 ILE 383 HG12 -0.48 0.14 0.10 -0.04 1.49 1.21 3kz4B1 ILE 383 HG13 -0.49 -0.03 -0.00 -0.04 1.21 0.65 3kz4B1 ILE 383 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 3kz4B1 ILE 383 HD13 -0.05 -0.03 0.01 -0.04 0.88 0.77 3kz4B1 ALA 384 H -0.03 0.27 -0.06 -0.55 8.40 8.03 3kz4B1 ALA 384 HA 0.08 -0.03 0.33 -0.75 4.34 3.96 3kz4B1 ALA 384 HB3 0.17 0.01 0.03 -0.04 1.41 1.58 3kz4B1 ALA 385 H 0.10 0.48 -0.37 -0.55 8.40 8.07 3kz4B1 ALA 385 HA -0.19 -0.13 0.22 -0.75 4.34 3.49 3kz4B1 ALA 385 HB3 -0.19 0.07 0.03 -0.04 1.41 1.28 3kz4B1 MET 386 H -0.11 0.46 -0.09 -0.55 8.47 8.18 3kz4B1 MET 386 HA -0.23 -0.02 0.34 -0.75 4.52 3.87 3kz4B1 MET 386 HB2 -0.13 -0.03 0.25 -0.04 2.15 2.19 3kz4B1 MET 386 HB3 -0.37 -0.04 0.00 -0.04 2.03 1.58 3kz4B1 MET 386 HG2 -0.24 -0.05 0.08 -0.04 2.63 2.38 3kz4B1 MET 386 HG3 -0.19 0.10 0.13 -0.04 2.56 2.55 3kz4B1 MET 386 HE3 -0.29 -0.00 -0.01 -0.04 2.10 1.76 3kz4B1 LEU 387 H 0.11 0.24 -0.02 -0.55 8.37 8.15 3kz4B1 LEU 387 HA 0.30 0.03 0.35 -0.75 4.35 4.28 3kz4B1 LEU 387 HB2 0.13 -0.16 0.15 -0.04 1.64 1.72 3kz4B1 LEU 387 HB3 0.18 0.03 -0.01 -0.04 1.64 1.80 3kz4B1 LEU 387 HG 0.20 0.07 -0.08 -0.04 1.64 1.79 3kz4B1 LEU 387 HD13 0.04 -0.03 -0.09 -0.04 0.93 0.81 3kz4B1 LEU 387 HD23 0.32 0.00 -0.02 -0.04 0.89 1.16 3kz4B1 SER 388 H 0.11 0.20 -0.01 -0.55 8.46 8.22 3kz4B1 SER 388 HA 0.07 -0.08 0.20 -0.75 4.49 3.93 3kz4B1 SER 388 HB2 0.17 -0.10 -0.16 -0.04 3.95 3.82 3kz4B1 SER 388 HB3 0.08 0.07 -0.15 -0.04 3.93 3.88 3kz4B1 GLN 389 H 0.02 0.37 -0.97 -0.55 8.47 7.34 3kz4B1 GLN 389 HA -0.09 0.10 0.41 -0.75 4.36 4.03 3kz4B1 GLN 389 HB2 0.22 0.22 0.09 -0.04 2.15 2.64 3kz4B1 GLN 389 HB3 0.16 -0.23 0.40 -0.04 2.02 2.31 3kz4B1 GLN 389 HG2 0.14 0.22 0.05 -0.04 2.40 2.78 3kz4B1 GLN 389 HG3 0.17 -0.11 -0.12 -0.04 2.39 2.28 3kz4B1 GLN 389 HE21 0.09 -0.15 -0.03 -0.04 6.97 6.84 3kz4B1 GLN 389 HE22 0.10 0.03 -0.75 -0.04 7.69 7.03 3kz4B1 ARG 390 H -0.10 0.69 0.10 -0.55 8.46 8.60 3kz4B1 ARG 390 HA -0.05 0.01 0.55 -0.75 4.34 4.09 3kz4B1 ARG 390 HB2 -0.13 0.00 -0.10 -0.04 1.90 1.64 3kz4B1 ARG 390 HB3 -0.24 -0.03 -0.02 -0.04 1.80 1.47 3kz4B1 ARG 390 HG2 -0.40 -0.05 -0.09 -0.04 1.67 1.08 3kz4B1 ARG 390 HG3 -0.19 -0.19 0.11 -0.04 1.67 1.36 3kz4B1 ARG 390 HD2 -0.05 -0.05 0.02 -0.04 3.22 3.10 3kz4B1 ARG 390 HD3 -0.10 0.00 -0.21 -0.04 3.22 2.87 3kz4B1 THR 391 H -0.16 0.29 0.17 -0.55 8.28 8.03 3kz4B1 THR 391 HA -0.26 0.34 0.63 -0.75 4.39 4.35 3kz4B1 THR 391 HB -0.09 -0.06 -0.06 -0.04 4.32 4.08 3kz4B1 THR 391 HG23 -0.06 -0.05 -0.30 -0.04 1.22 0.77 3kz4B1 MET 392 H -0.45 0.32 0.14 -0.55 8.47 7.93 3kz4B1 MET 392 HA -0.16 0.09 1.01 -0.75 4.52 4.70 3kz4B1 MET 392 HB2 -0.30 0.07 0.04 -0.04 2.15 1.92 3kz4B1 MET 392 HB3 -0.19 0.17 0.14 -0.04 2.03 2.12 3kz4B1 MET 392 HG2 -0.29 0.05 -0.15 -0.04 2.63 2.19 3kz4B1 MET 392 HG3 -0.32 -0.02 -0.64 -0.04 2.56 1.54 3kz4B1 MET 392 HE3 -0.35 0.00 -0.09 -0.04 2.10 1.61 3kz4B1 SER 393 H -0.08 0.22 0.07 -0.55 8.46 8.12 3kz4B1 SER 393 HA 0.04 0.17 0.74 -0.75 4.49 4.68 3kz4B1 SER 393 HB2 0.01 0.05 -0.11 -0.04 3.95 3.86 3kz4B1 SER 393 HB3 0.02 -0.05 -0.04 -0.04 3.93 3.82 3kz4B1 LEU 394 H 0.10 0.20 0.16 -0.55 8.37 8.28 3kz4B1 LEU 394 HA 0.07 -0.04 0.91 -0.75 4.35 4.54 3kz4B1 LEU 394 HB2 0.21 -0.03 0.10 -0.04 1.64 1.89 3kz4B1 LEU 394 HB3 0.15 0.08 0.04 -0.04 1.64 1.88 3kz4B1 LEU 394 HG 0.14 -0.17 -0.52 -0.04 1.64 1.05 3kz4B1 LEU 394 HD13 0.09 0.03 -0.09 -0.04 0.93 0.91 3kz4B1 LEU 394 HD23 0.12 0.19 -0.06 -0.04 0.89 1.10 3kz4B1 ASP 395 H 0.06 0.12 -0.14 -0.55 8.40 7.89 3kz4B1 ASP 395 HA 0.00 0.16 0.43 -0.75 4.63 4.46 3kz4B1 ASP 395 HB2 0.02 -0.03 0.03 -0.04 2.71 2.69 3kz4B1 ASP 395 HB3 0.03 -0.10 0.06 -0.04 2.70 2.65 3kz4B1 PHE 396 H 0.18 0.73 -1.22 -0.55 8.34 7.48 3kz4B1 PHE 396 HA 0.02 -0.07 0.44 -0.75 4.62 4.25 3kz4B1 PHE 396 HB2 0.02 0.04 -0.01 -0.04 3.15 3.16 3kz4B1 PHE 396 HB3 0.02 0.08 0.04 -0.04 3.06 3.16 3kz4B1 PHE 396 HD2 0.01 0.01 -0.17 -0.04 7.28 7.09 3kz4B1 PHE 396 HE2 -0.00 0.07 -0.31 -0.04 7.38 7.09 3kz4B1 PHE 396 HZ 0.00 0.03 -0.13 -0.04 7.32 7.17 3kz4B1 VAL 397 H 0.07 0.13 0.09 -0.55 8.24 7.98 3kz4B1 VAL 397 HA -0.42 0.14 0.77 -0.75 4.13 3.86 3kz4B1 VAL 397 HB -0.06 -0.06 0.02 -0.04 2.12 1.97 3kz4B1 VAL 397 HG13 -0.08 0.03 -0.04 -0.04 0.97 0.84 3kz4B1 VAL 397 HG23 0.03 0.02 0.13 -0.04 0.95 1.08 3kz4B1 THR 398 H -0.49 0.18 0.02 -0.55 8.28 7.44 3kz4B1 THR 398 HA 0.57 0.09 0.05 -0.75 4.39 4.34 3kz4B1 THR 398 HB -0.03 -0.09 0.04 -0.04 4.32 4.20 3kz4B1 THR 398 HG23 0.10 0.03 -0.24 -0.04 1.22 1.07 3kz4B1 THR 399 H -0.06 0.02 -0.13 -0.55 8.28 7.56 3kz4B1 THR 399 HA -0.19 0.08 0.39 -0.75 4.39 3.92 3kz4B1 THR 399 HB -0.06 -0.17 0.10 -0.04 4.32 4.15 3kz4B1 THR 399 HG23 -0.06 0.01 -0.04 -0.04 1.22 1.10 3kz4B1 ASN 400 H -0.06 0.04 -0.13 -0.55 8.53 7.83 3kz4B1 ASN 400 HA 0.02 -0.10 0.28 -0.75 4.76 4.21 3kz4B1 ASN 400 HB2 0.04 0.05 0.12 -0.04 2.88 3.05 3kz4B1 ASN 400 HB3 0.04 0.21 0.16 -0.04 2.79 3.16 3kz4B1 ASN 400 HD21 0.04 0.02 0.04 -0.04 7.03 7.09 3kz4B1 ASN 400 HD22 0.05 0.08 0.08 -0.04 7.74 7.91 3kz4B1 TYR 401 H -0.15 0.12 0.25 -0.55 8.29 7.96 3kz4B1 TYR 401 HA 0.04 0.21 0.41 -0.75 4.56 4.46 3kz4B1 TYR 401 HB2 -0.04 -0.06 0.06 -0.04 3.06 2.98 3kz4B1 TYR 401 HB3 -0.03 0.14 0.15 -0.04 2.98 3.20 3kz4B1 TYR 401 HD2 -0.04 -0.05 0.13 -0.04 7.15 7.15 3kz4B1 TYR 401 HE2 -0.03 -0.05 0.01 -0.04 6.85 6.74 3kz4B1 MET 402 H 0.22 0.09 -0.05 -0.55 8.47 8.18 3kz4B1 MET 402 HA 0.05 0.10 0.41 -0.75 4.52 4.33 3kz4B1 MET 402 HB2 0.03 0.06 0.12 -0.04 2.15 2.32 3kz4B1 MET 402 HB3 0.04 -0.12 0.08 -0.04 2.03 1.99 3kz4B1 MET 402 HG2 -0.04 0.02 -0.03 -0.04 2.63 2.54 3kz4B1 MET 402 HG3 0.01 -0.00 -0.25 -0.04 2.56 2.28 3kz4B1 MET 402 HE3 -0.04 0.04 0.04 -0.04 2.10 2.10 3kz4B1 SER 403 H 0.07 0.08 -0.21 -0.55 8.46 7.85 3kz4B1 SER 403 HA 0.07 0.01 0.25 -0.75 4.49 4.08 3kz4B1 SER 403 HB2 0.10 0.31 0.05 -0.04 3.95 4.36 3kz4B1 SER 403 HB3 0.13 -0.08 -0.08 -0.04 3.93 3.86 3kz4B1 LEU 404 H 0.09 0.39 -0.84 -0.55 8.37 7.45 3kz4B1 LEU 404 HA 0.01 -0.03 0.51 -0.75 4.35 4.08 3kz4B1 LEU 404 HB2 0.07 0.33 0.23 -0.04 1.64 2.22 3kz4B1 LEU 404 HB3 0.01 -0.06 -0.09 -0.04 1.64 1.47 3kz4B1 LEU 404 HG -0.09 -0.12 -0.13 -0.04 1.64 1.26 3kz4B1 LEU 404 HD13 0.11 -0.10 -0.17 -0.04 0.93 0.73 3kz4B1 LEU 404 HD23 0.01 -0.01 -0.26 -0.04 0.89 0.59 3kz4B1 ILE 405 H 0.06 0.45 0.21 -0.55 8.25 8.43 3kz4B1 ILE 405 HA 0.04 0.01 0.35 -0.75 4.18 3.83 3kz4B1 ILE 405 HB 0.04 0.02 0.21 -0.04 1.89 2.13 3kz4B1 ILE 405 HG12 0.01 0.00 0.06 -0.04 1.49 1.53 3kz4B1 ILE 405 HG13 0.05 0.09 0.07 -0.04 1.21 1.38 3kz4B1 ILE 405 HG23 0.03 -0.00 -0.16 -0.04 0.93 0.75 3kz4B1 ILE 405 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 3kz4B1 SER 406 H 0.09 0.33 -0.18 -0.55 8.46 8.15 3kz4B1 SER 406 HA 0.21 0.01 0.31 -0.75 4.49 4.26 3kz4B1 SER 406 HB2 0.22 -0.06 -0.09 -0.04 3.95 3.97 3kz4B1 SER 406 HB3 0.11 -0.01 0.02 -0.04 3.93 4.01 3kz4B1 GLY 407 H 0.09 0.40 -0.51 -0.55 8.43 7.86 3kz4B1 GLY 407 HA2 0.05 -0.10 0.36 -0.51 4.01 3.81 3kz4B1 GLY 407 HA3 0.01 0.06 0.34 -0.51 4.01 3.91 3kz4B1 MET 408 H 0.15 0.58 -0.13 -0.55 8.47 8.51 3kz4B1 MET 408 HA 0.38 -0.05 0.26 -0.75 4.52 4.36 3kz4B1 MET 408 HB2 0.21 0.30 0.13 -0.04 2.15 2.75 3kz4B1 MET 408 HB3 0.53 -0.06 -0.05 -0.04 2.03 2.41 3kz4B1 MET 408 HG2 0.03 -0.04 -0.02 -0.04 2.63 2.55 3kz4B1 MET 408 HG3 0.24 -0.06 -0.02 -0.04 2.56 2.68 3kz4B1 MET 408 HE3 -0.19 -0.01 -0.02 -0.04 2.10 1.84 3kz4B1 TRP 409 H 0.39 0.34 -0.41 -0.55 7.97 7.73 3kz4B1 TRP 409 HA 0.16 -0.01 0.39 -0.75 4.62 4.40 3kz4B1 TRP 409 HB2 0.09 -0.09 0.07 -0.04 3.23 3.25 3kz4B1 TRP 409 HB3 0.07 0.43 0.27 -0.04 3.23 3.97 3kz4B1 TRP 409 HD1 0.06 -0.06 -0.09 -0.04 7.22 7.09 3kz4B1 TRP 409 HE1 0.07 -0.01 -0.10 -0.04 10.20 10.11 3kz4B1 TRP 409 HE3 0.10 0.01 -0.01 -0.04 7.59 7.65 3kz4B1 TRP 409 HZ2 0.08 0.00 -0.12 -0.04 7.44 7.37 3kz4B1 TRP 409 HZ3 0.08 -0.02 -0.10 -0.04 7.13 7.04 3kz4B1 TRP 409 HH2 0.07 -0.01 -0.07 -0.04 7.19 7.14 3kz4B1 LEU 410 H 0.01 0.35 -0.00 -0.55 8.37 8.18 3kz4B1 LEU 410 HA -0.72 -0.08 0.29 -0.75 4.35 3.09 3kz4B1 LEU 410 HB2 -0.08 0.09 0.22 -0.04 1.64 1.82 3kz4B1 LEU 410 HB3 -0.20 0.01 -0.04 -0.04 1.64 1.38 3kz4B1 LEU 410 HG -0.12 -0.06 -0.01 -0.04 1.64 1.42 3kz4B1 LEU 410 HD13 0.06 -0.03 -0.06 -0.04 0.93 0.86 3kz4B1 LEU 410 HD23 -0.06 0.00 -0.04 -0.04 0.89 0.75 3kz4B1 LEU 411 H -0.21 0.47 -0.17 -0.55 8.37 7.91 3kz4B1 LEU 411 HA -0.44 0.14 0.31 -0.75 4.35 3.60 3kz4B1 LEU 411 HB2 -0.29 0.01 -0.01 -0.04 1.64 1.31 3kz4B1 LEU 411 HB3 -0.50 -0.02 -0.12 -0.04 1.64 0.96 3kz4B1 LEU 411 HG -0.49 -0.05 -0.08 -0.04 1.64 0.98 3kz4B1 LEU 411 HD13 -0.73 -0.03 -0.09 -0.04 0.93 0.04 3kz4B1 LEU 411 HD23 -0.56 0.04 -0.01 -0.04 0.89 0.31 3kz4B1 THR 412 H -0.17 0.56 -0.32 -0.55 8.28 7.80 3kz4B1 THR 412 HA -0.43 -0.11 0.32 -0.75 4.39 3.42 3kz4B1 THR 412 HB 0.22 0.20 0.17 -0.04 4.32 4.85 3kz4B1 THR 412 HG23 0.24 -0.07 -0.13 -0.04 1.22 1.22 3kz4B1 VAL 413 H -0.43 0.39 -0.51 -0.55 8.24 7.14 3kz4B1 VAL 413 HA -0.12 0.07 0.83 -0.75 4.13 4.15 3kz4B1 VAL 413 HB -0.75 0.04 0.15 -0.04 2.12 1.52 3kz4B1 VAL 413 HG13 -0.16 0.01 -0.06 -0.04 0.97 0.72 3kz4B1 VAL 413 HG23 -0.51 -0.02 -0.14 -0.04 0.95 0.24 3kz4B1 VAL 414 H -0.33 0.02 0.08 -0.55 8.24 7.47 3kz4B1 VAL 414 HA -0.12 0.01 0.31 -0.75 4.13 3.58 3kz4B1 VAL 414 HB -0.09 -0.01 -0.03 -0.04 2.12 1.95 3kz4B1 VAL 414 HG13 0.05 0.01 -0.16 -0.04 0.97 0.83 3kz4B1 VAL 414 HG23 -0.19 -0.02 0.06 -0.04 0.95 0.76 3kz4B1 PRO 415 HA -0.14 0.17 0.55 -0.51 4.44 4.51 3kz4B1 PRO 415 HB2 -0.07 -0.02 0.13 -0.04 2.28 2.28 3kz4B1 PRO 415 HB3 0.10 0.07 0.18 -0.04 2.02 2.33 3kz4B1 PRO 415 HG2 0.71 0.03 0.12 -0.04 2.03 2.85 3kz4B1 PRO 415 HG3 0.10 0.02 0.19 -0.04 2.03 2.30 3kz4B1 PRO 415 HD2 -0.10 0.09 0.13 -0.04 3.68 3.76 3kz4B1 PRO 415 HD3 -0.01 0.04 0.06 -0.04 3.65 3.70 3kz4B1 ASN 416 H -0.26 0.33 0.26 -0.55 8.53 8.32 3kz4B1 ASN 416 HA -0.51 0.01 0.26 -0.75 4.76 3.76 3kz4B1 ASN 416 HB2 -0.25 -0.11 -0.05 -0.04 2.88 2.43 3kz4B1 ASN 416 HB3 -0.33 0.10 0.10 -0.04 2.79 2.61 3kz4B1 ASN 416 HD21 -0.10 0.00 -0.08 -0.04 7.03 6.81 3kz4B1 ASN 416 HD22 -0.12 -0.10 -0.16 -0.04 7.74 7.33 3kz4B1 ASP 417 H -0.09 0.07 -0.61 -0.55 8.40 7.22 3kz4B1 ASP 417 HA -0.08 -0.09 0.24 -0.75 4.63 3.95 3kz4B1 ASP 417 HB2 -0.03 -0.09 -0.03 -0.04 2.71 2.51 3kz4B1 ASP 417 HB3 -0.01 0.10 -0.16 -0.04 2.70 2.59 3kz4B1 MET 418 H 0.09 0.54 -0.69 -0.55 8.47 7.85 3kz4B1 MET 418 HA 0.19 0.15 1.12 -0.75 4.52 5.22 3kz4B1 MET 418 HB2 -0.19 0.11 0.18 -0.04 2.15 2.21 3kz4B1 MET 418 HB3 0.12 -0.01 -0.07 -0.04 2.03 2.03 3kz4B1 MET 418 HG2 -0.31 0.06 -0.04 -0.04 2.63 2.31 3kz4B1 MET 418 HG3 -0.09 -0.07 -0.02 -0.04 2.56 2.34 3kz4B1 MET 418 HE3 -0.77 0.02 0.01 -0.04 2.10 1.31 3kz4B1 PHE 419 H 0.17 0.40 -0.14 -0.55 8.34 8.22 3kz4B1 PHE 419 HA -0.08 -0.02 0.70 -0.75 4.62 4.47 3kz4B1 PHE 419 HB2 -0.10 0.06 -0.04 -0.04 3.15 3.03 3kz4B1 PHE 419 HB3 -0.08 -0.11 -0.14 -0.04 3.06 2.69 3kz4B1 PHE 419 HD2 -0.11 -0.08 -0.53 -0.04 7.28 6.52 3kz4B1 PHE 419 HE2 -0.15 -0.02 -0.25 -0.04 7.38 6.91 3kz4B1 PHE 419 HZ -0.16 -0.03 -0.16 -0.04 7.32 6.92 3kz4B1 ILE 420 H -0.01 0.26 0.05 -0.55 8.25 8.01 3kz4B1 ILE 420 HA 0.01 0.09 0.36 -0.75 4.18 3.88 3kz4B1 ILE 420 HB -0.01 0.13 0.01 -0.04 1.89 1.97 3kz4B1 ILE 420 HG12 0.01 -0.29 -0.12 -0.04 1.49 1.05 3kz4B1 ILE 420 HG13 -0.00 0.10 0.04 -0.04 1.21 1.30 3kz4B1 ILE 420 HG23 0.02 -0.03 0.05 -0.04 0.93 0.93 3kz4B1 ILE 420 HD13 -0.01 0.02 -0.05 -0.04 0.88 0.80 3kz4B1 ARG 421 H 0.01 0.17 0.21 -0.55 8.46 8.29 3kz4B1 ARG 421 HA 0.00 0.14 0.33 -0.75 4.34 4.05 3kz4B1 ARG 421 HB2 -0.00 0.04 0.17 -0.04 1.90 2.07 3kz4B1 ARG 421 HB3 0.00 -0.04 0.02 -0.04 1.80 1.74 3kz4B1 ARG 421 HG2 -0.00 -0.05 0.03 -0.04 1.67 1.61 3kz4B1 ARG 421 HG3 -0.01 0.06 0.06 -0.04 1.67 1.74 3kz4B1 ARG 421 HD2 -0.01 0.02 0.02 -0.04 3.22 3.22 3kz4B1 ARG 421 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 3kz4B1 GLU 422 H 0.02 0.00 -0.60 -0.55 8.60 7.48 3kz4B1 GLU 422 HA 0.02 0.06 0.43 -0.75 4.29 4.05 3kz4B1 GLU 422 HB2 0.03 -0.00 0.05 -0.04 2.09 2.13 3kz4B1 GLU 422 HB3 0.04 -0.00 -0.04 -0.04 1.99 1.95 3kz4B1 GLU 422 HG2 0.02 0.03 -0.01 -0.04 2.34 2.34 3kz4B1 GLU 422 HG3 0.02 0.03 -0.03 -0.04 2.34 2.32 3kz4B1 SER 423 H 0.05 0.23 0.06 -0.55 8.46 8.25 3kz4B1 SER 423 HA 0.08 -0.03 0.40 -0.75 4.49 4.18 3kz4B1 SER 423 HB2 0.07 -0.01 0.25 -0.04 3.95 4.22 3kz4B1 SER 423 HB3 0.14 0.21 0.02 -0.04 3.93 4.27 3kz4B1 LEU 424 H 0.03 0.33 -0.66 -0.55 8.37 7.52 3kz4B1 LEU 424 HA -0.14 0.00 0.35 -0.75 4.35 3.80 3kz4B1 LEU 424 HB2 -0.14 0.03 -0.09 -0.04 1.64 1.40 3kz4B1 LEU 424 HB3 -0.05 0.29 -0.02 -0.04 1.64 1.83 3kz4B1 LEU 424 HG -0.11 -0.04 -0.17 -0.04 1.64 1.27 3kz4B1 LEU 424 HD13 -0.34 -0.03 -0.04 -0.04 0.93 0.47 3kz4B1 LEU 424 HD23 -0.27 0.02 -0.08 -0.04 0.89 0.52 3kz4B1 VAL 425 H -0.00 0.35 -0.07 -0.55 8.24 7.96 3kz4B1 VAL 425 HA 0.01 -0.05 0.28 -0.75 4.13 3.62 3kz4B1 VAL 425 HB 0.03 0.03 0.23 -0.04 2.12 2.36 3kz4B1 VAL 425 HG13 0.04 -0.02 -0.15 -0.04 0.97 0.80 3kz4B1 VAL 425 HG23 0.02 0.07 0.02 -0.04 0.95 1.01 3kz4B1 ALA 426 H 0.03 0.30 -0.09 -0.55 8.40 8.08 3kz4B1 ALA 426 HA 0.03 -0.01 0.26 -0.75 4.34 3.87 3kz4B1 ALA 426 HB3 0.15 -0.01 0.08 -0.04 1.41 1.59 3kz4B1 CYS 427 H -0.17 0.36 -0.10 -0.55 8.50 8.05 3kz4B1 CYS 427 HA -0.57 -0.07 0.23 -0.75 4.58 3.42 3kz4B1 CYS 427 HB2 -0.20 -0.02 0.10 -0.04 2.97 2.80 3kz4B1 CYS 427 HB3 -0.20 0.09 0.13 -0.04 2.97 2.95 3kz4B1 GLN 428 H -0.15 0.60 -0.08 -0.55 8.47 8.29 3kz4B1 GLN 428 HA 0.02 -0.05 0.36 -0.75 4.36 3.94 3kz4B1 GLN 428 HB2 0.07 -0.05 0.05 -0.04 2.15 2.18 3kz4B1 GLN 428 HB3 -0.10 0.24 0.12 -0.04 2.02 2.24 3kz4B1 GLN 428 HG2 0.08 -0.02 -0.02 -0.04 2.40 2.39 3kz4B1 GLN 428 HG3 0.42 0.01 -0.20 -0.04 2.39 2.58 3kz4B1 GLN 428 HE21 0.08 -0.12 -0.17 -0.04 6.97 6.72 3kz4B1 GLN 428 HE22 0.08 0.02 -0.12 -0.04 7.69 7.63 3kz4B1 LEU 429 H -0.01 0.55 0.00 -0.55 8.37 8.37 3kz4B1 LEU 429 HA -0.13 -0.02 0.34 -0.75 4.35 3.78 3kz4B1 LEU 429 HB2 0.02 -0.01 0.07 -0.04 1.64 1.67 3kz4B1 LEU 429 HB3 0.00 0.09 0.05 -0.04 1.64 1.75 3kz4B1 LEU 429 HG 0.02 -0.01 -0.15 -0.04 1.64 1.46 3kz4B1 LEU 429 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.90 3kz4B1 LEU 429 HD23 0.08 -0.02 -0.08 -0.04 0.89 0.83 3kz4B1 ALA 430 H -0.09 0.68 -0.28 -0.55 8.40 8.16 3kz4B1 ALA 430 HA 0.00 -0.08 0.32 -0.75 4.34 3.82 3kz4B1 ALA 430 HB3 -0.17 0.03 -0.02 -0.04 1.41 1.20 3kz4B1 ILE 431 H -0.05 0.52 -0.18 -0.55 8.25 7.99 3kz4B1 ILE 431 HA 0.01 -0.03 0.31 -0.75 4.18 3.72 3kz4B1 ILE 431 HB 0.12 -0.00 0.21 -0.04 1.89 2.18 3kz4B1 ILE 431 HG12 0.00 -0.09 -0.09 -0.04 1.49 1.26 3kz4B1 ILE 431 HG13 -0.05 0.42 0.06 -0.04 1.21 1.60 3kz4B1 ILE 431 HG23 0.06 -0.04 -0.16 -0.04 0.93 0.75 3kz4B1 ILE 431 HD13 0.05 -0.06 -0.13 -0.04 0.88 0.71 3kz4B1 VAL 432 H -0.01 0.60 0.08 -0.55 8.24 8.37 3kz4B1 VAL 432 HA -0.08 -0.11 0.24 -0.75 4.13 3.43 3kz4B1 VAL 432 HB -0.37 0.01 0.11 -0.04 2.12 1.84 3kz4B1 VAL 432 HG13 -0.89 -0.00 -0.05 -0.04 0.97 -0.01 3kz4B1 VAL 432 HG23 -0.16 0.07 -0.03 -0.04 0.95 0.78 3kz4B1 ASN 433 H -0.11 0.73 -0.18 -0.55 8.53 8.42 3kz4B1 ASN 433 HA -0.20 0.16 0.71 -0.75 4.76 4.68 3kz4B1 ASN 433 HB2 0.00 0.16 0.12 -0.04 2.88 3.12 3kz4B1 ASN 433 HB3 0.13 -0.10 -0.05 -0.04 2.79 2.74 3kz4B1 ASN 433 HD21 0.20 -0.05 -0.25 -0.04 7.03 6.89 3kz4B1 ASN 433 HD22 0.34 -0.06 -0.08 -0.04 7.74 7.89 3kz4B1 THR 434 H 0.04 0.35 0.04 -0.55 8.28 8.16 3kz4B1 THR 434 HA 0.17 0.01 0.57 -0.75 4.39 4.38 3kz4B1 THR 434 HB 0.10 0.19 0.21 -0.04 4.32 4.78 3kz4B1 THR 434 HG23 0.26 -0.04 0.18 -0.04 1.22 1.58 3kz4B1 ILE 435 H 0.02 0.43 -1.13 -0.55 8.25 7.02 3kz4B1 ILE 435 HA 0.09 -0.05 0.44 -0.75 4.18 3.90 3kz4B1 ILE 435 HB 0.02 0.15 -0.23 -0.04 1.89 1.79 3kz4B1 ILE 435 HG12 0.09 0.06 0.07 -0.04 1.49 1.66 3kz4B1 ILE 435 HG13 0.06 0.06 -0.75 -0.04 1.21 0.55 3kz4B1 ILE 435 HG23 0.01 -0.18 0.10 -0.04 0.93 0.83 3kz4B1 ILE 435 HD13 0.04 -0.09 -0.04 -0.04 0.88 0.74 3kz4B1 ILE 436 H 0.04 0.08 0.06 -0.55 8.25 7.89 3kz4B1 ILE 436 HA 0.04 -0.03 0.33 -0.75 4.18 3.77 3kz4B1 ILE 436 HB -0.02 -0.02 0.07 -0.04 1.89 1.88 3kz4B1 ILE 436 HG12 0.06 0.06 -1.44 -0.04 1.49 0.13 3kz4B1 ILE 436 HG13 0.32 -0.15 0.18 -0.04 1.21 1.52 3kz4B1 ILE 436 HG23 -0.12 -0.00 -0.04 -0.04 0.93 0.72 3kz4B1 ILE 436 HD13 0.01 -0.05 -0.16 -0.04 0.88 0.63 3kz4B1 TYR 437 H 0.40 0.24 0.30 -0.55 8.29 8.68 3kz4B1 TYR 437 HA 0.09 -0.21 0.22 -0.75 4.56 3.91 3kz4B1 TYR 437 HB2 -0.10 0.39 0.27 -0.04 3.06 3.58 3kz4B1 TYR 437 HB3 -0.06 0.13 -0.06 -0.04 2.98 2.96 3kz4B1 TYR 437 HD2 -0.01 0.09 0.06 -0.04 7.15 7.25 3kz4B1 TYR 437 HE2 0.00 -0.07 -0.02 -0.04 6.85 6.72 3kz4B1 PRO 438 HA 0.05 0.20 0.88 -0.51 4.44 5.06 3kz4B1 PRO 438 HB2 0.08 -0.07 -0.01 -0.04 2.28 2.24 3kz4B1 PRO 438 HB3 -0.05 0.03 0.03 -0.04 2.02 1.99 3kz4B1 PRO 438 HG2 0.09 -0.28 -0.10 -0.04 2.03 1.70 3kz4B1 PRO 438 HG3 -0.04 0.17 0.04 -0.04 2.03 2.16 3kz4B1 PRO 438 HD2 0.07 0.79 -0.48 -0.04 3.68 4.01 3kz4B1 PRO 438 HD3 -0.11 0.14 0.05 -0.04 3.65 3.70 3kz4B1 ALA 439 H 0.13 0.11 -0.03 -0.55 8.40 8.07 3kz4B1 ALA 439 HA 0.16 0.20 0.39 -0.75 4.34 4.33 3kz4B1 ALA 439 HB3 0.16 -0.05 0.09 -0.04 1.41 1.57 3kz4B1 PHE 440 H 0.20 0.56 -0.67 -0.55 8.34 7.88 3kz4B1 PHE 440 HA -0.22 0.02 0.57 -0.75 4.62 4.23 3kz4B1 PHE 440 HB2 -0.04 -0.10 -0.05 -0.04 3.15 2.92 3kz4B1 PHE 440 HB3 -0.10 0.13 -0.38 -0.04 3.06 2.67 3kz4B1 PHE 440 HD2 -0.33 0.00 -0.05 -0.04 7.28 6.86 3kz4B1 PHE 440 HE2 -0.19 -0.03 -0.00 -0.04 7.38 7.12 3kz4B1 PHE 440 HZ -0.12 0.03 -0.13 -0.04 7.32 7.06 3kz4B1 GLY 441 H 0.02 0.35 -0.34 -0.55 8.43 7.91 3kz4B1 GLY 441 HA2 -0.07 0.04 0.40 -0.51 4.01 3.87 3kz4B1 GLY 441 HA3 -0.26 -0.01 0.54 -0.51 4.01 3.77 3kz4B1 MET 442 H -0.16 -0.05 -0.41 -0.55 8.47 7.31 3kz4B1 MET 442 HA -0.18 0.01 0.35 -0.75 4.52 3.94 3kz4B1 MET 442 HB2 -0.03 -0.01 0.02 -0.04 2.15 2.10 3kz4B1 MET 442 HB3 -0.28 0.04 0.04 -0.04 2.03 1.78 3kz4B1 MET 442 HG2 -0.22 -0.29 0.20 -0.04 2.63 2.27 3kz4B1 MET 442 HG3 -0.14 0.01 0.11 -0.04 2.56 2.49 3kz4B1 MET 442 HE3 -0.56 0.07 0.09 -0.04 2.10 1.66 3kz4B1 GLN 443 H -0.13 0.09 0.12 -0.55 8.47 8.00 3kz4B1 GLN 443 HA 0.06 -0.06 0.37 -0.75 4.36 3.98 3kz4B1 GLN 443 HB2 0.07 0.06 0.14 -0.04 2.15 2.38 3kz4B1 GLN 443 HB3 0.61 0.06 0.04 -0.04 2.02 2.70 3kz4B1 GLN 443 HG2 0.17 -0.16 -0.06 -0.04 2.40 2.31 3kz4B1 GLN 443 HG3 0.11 0.02 0.04 -0.04 2.39 2.52 3kz4B1 GLN 443 HE21 0.14 0.00 -0.03 -0.04 6.97 7.03 3kz4B1 GLN 443 HE22 0.11 0.00 0.00 -0.04 7.69 7.76 3kz4B1 ARG 444 H 0.07 0.10 0.10 -0.55 8.46 8.17 3kz4B1 ARG 444 HA 0.14 0.19 0.52 -0.75 4.34 4.42 3kz4B1 ARG 444 HB2 0.07 -0.09 0.05 -0.04 1.90 1.90 3kz4B1 ARG 444 HB3 0.09 -0.01 0.19 -0.04 1.80 2.02 3kz4B1 ARG 444 HG2 0.02 0.48 0.06 -0.04 1.67 2.19 3kz4B1 ARG 444 HG3 0.02 -0.15 0.07 -0.04 1.67 1.57 3kz4B1 ARG 444 HD2 -0.01 0.04 0.08 -0.04 3.22 3.28 3kz4B1 ARG 444 HD3 0.02 -0.11 0.05 -0.04 3.22 3.14 3kz4B1 MET 445 H 0.16 -0.04 -0.82 -0.55 8.47 7.23 3kz4B1 MET 445 HA 0.12 0.14 0.54 -0.75 4.52 4.56 3kz4B1 MET 445 HB2 0.13 0.01 -0.02 -0.04 2.15 2.23 3kz4B1 MET 445 HB3 0.08 0.02 0.13 -0.04 2.03 2.22 3kz4B1 MET 445 HG2 0.08 -0.10 -0.04 -0.04 2.63 2.53 3kz4B1 MET 445 HG3 0.06 0.01 -0.00 -0.04 2.56 2.59 3kz4B1 MET 445 HE3 0.04 0.00 -0.08 -0.04 2.10 2.02 3kz4B1 HIS 446 H 0.31 0.15 -0.91 -0.55 8.41 7.41 3kz4B1 HIS 446 HA 0.08 0.15 0.31 -0.75 4.63 4.42 3kz4B1 HIS 446 HB2 0.05 -0.03 -0.24 -0.04 3.26 3.00 3kz4B1 HIS 446 HB3 0.04 -0.03 -0.06 -0.04 3.20 3.11 3kz4B1 HIS 446 HD2 0.05 -0.08 -0.08 -0.04 6.97 6.81 3kz4B1 HIS 446 HE1 0.05 -0.05 0.01 -0.04 7.75 7.72 3kz4B1 TYR 447 H 0.16 1.36 0.76 -0.55 8.29 10.03 3kz4B1 TYR 447 HA -0.02 -0.05 0.24 -0.75 4.56 3.97 3kz4B1 TYR 447 HB2 -0.26 0.76 0.91 -0.04 3.06 4.42 3kz4B1 TYR 447 HB3 -0.07 -0.11 -0.11 -0.04 2.98 2.65 3kz4B1 TYR 447 HD2 -0.11 -0.02 -0.06 -0.04 7.15 6.92 3kz4B1 TYR 447 HE2 -0.01 -0.03 -0.06 -0.04 6.85 6.71 3kz4B1 ARG 448 H -0.87 0.14 -0.03 -0.55 8.46 7.15 3kz4B1 ARG 448 HA -0.04 0.10 0.51 -0.75 4.34 4.16 3kz4B1 ARG 448 HB2 -0.15 -0.06 0.10 -0.04 1.90 1.76 3kz4B1 ARG 448 HB3 -0.07 -0.01 0.04 -0.04 1.80 1.72 3kz4B1 ARG 448 HG2 -0.01 0.76 -0.07 -0.04 1.67 2.31 3kz4B1 ARG 448 HG3 -0.05 -0.09 -0.35 -0.04 1.67 1.14 3kz4B1 ARG 448 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 3kz4B1 ARG 448 HD3 -0.03 -0.07 -0.03 -0.04 3.22 3.06 3kz4B1 ASN 449 H 0.01 0.21 0.05 -0.55 8.53 8.25 3kz4B1 ASN 449 HA -0.11 0.14 0.99 -0.75 4.76 5.03 3kz4B1 ASN 449 HB2 0.17 0.04 -0.04 -0.04 2.88 3.00 3kz4B1 ASN 449 HB3 0.12 0.03 0.05 -0.04 2.79 2.95 3kz4B1 ASN 449 HD21 0.04 0.03 -0.54 -0.04 7.03 6.51 3kz4B1 ASN 449 HD22 0.04 0.06 -0.83 -0.04 7.74 6.96 3kz4B1 GLY 450 H -0.03 0.05 0.17 -0.55 8.43 8.07 3kz4B1 GLY 450 HA2 -0.00 0.19 0.81 -0.51 4.01 4.50 3kz4B1 GLY 450 HA3 -0.01 0.01 0.30 -0.51 4.01 3.79 3kz4B1 ASP 451 H -0.01 -0.01 0.15 -0.55 8.40 7.99 3kz4B1 ASP 451 HA 0.02 0.03 0.19 -0.75 4.63 4.11 3kz4B1 ASP 451 HB2 0.01 0.20 -0.17 -0.04 2.71 2.71 3kz4B1 ASP 451 HB3 0.00 -0.03 0.13 -0.04 2.70 2.76 3kz4B1 PRO 452 HA -0.00 0.12 0.41 -0.51 4.44 4.46 3kz4B1 PRO 452 HB2 0.01 0.09 0.07 -0.04 2.28 2.40 3kz4B1 PRO 452 HB3 -0.01 0.05 0.16 -0.04 2.02 2.19 3kz4B1 PRO 452 HG2 -0.03 0.12 0.08 -0.04 2.03 2.16 3kz4B1 PRO 452 HG3 -0.02 0.06 0.09 -0.04 2.03 2.12 3kz4B1 PRO 452 HD2 0.01 0.20 0.08 -0.04 3.68 3.93 3kz4B1 PRO 452 HD3 -0.01 -0.65 0.31 -0.04 3.65 3.25 3kz4B1 GLN 453 H 0.01 0.16 0.10 -0.55 8.47 8.19 3kz4B1 GLN 453 HA 0.01 0.20 0.98 -0.75 4.36 4.79 3kz4B1 GLN 453 HB2 0.00 -0.03 0.11 -0.04 2.15 2.20 3kz4B1 GLN 453 HB3 0.00 0.04 -0.01 -0.04 2.02 2.00 3kz4B1 GLN 453 HG2 -0.00 -0.01 -0.03 -0.04 2.40 2.32 3kz4B1 GLN 453 HG3 -0.00 0.03 0.00 -0.04 2.39 2.38 3kz4B1 GLN 453 HE21 -0.00 0.17 -0.12 -0.04 6.97 6.98 3kz4B1 GLN 453 HE22 -0.00 -0.03 -0.10 -0.04 7.69 7.51 3kz4B1 THR 454 H 0.01 0.19 0.09 -0.55 8.28 8.03 3kz4B1 THR 454 HA 0.03 0.08 0.32 -0.75 4.39 4.07 3kz4B1 THR 454 HB 0.00 0.00 0.15 -0.04 4.32 4.44 3kz4B1 THR 454 HG23 0.02 -0.02 0.08 -0.04 1.22 1.26 3kz4B1 PRO 455 HA 0.13 0.06 0.10 -0.51 4.44 4.23 3kz4B1 PRO 455 HB2 0.11 0.05 -0.13 -0.04 2.28 2.27 3kz4B1 PRO 455 HB3 0.18 0.01 -0.05 -0.04 2.02 2.12 3kz4B1 PRO 455 HG2 0.06 0.07 -0.13 -0.04 2.03 1.98 3kz4B1 PRO 455 HG3 0.06 -0.02 -0.22 -0.04 2.03 1.81 3kz4B1 PRO 455 HD2 0.05 0.13 0.00 -0.04 3.68 3.82 3kz4B1 PRO 455 HD3 0.04 0.06 -0.27 -0.04 3.65 3.44 3kz4B1 PHE 456 H 0.16 -0.05 -0.80 -0.55 8.34 7.10 3kz4B1 PHE 456 HA -0.05 0.11 0.52 -0.75 4.62 4.45 3kz4B1 PHE 456 HB2 -0.06 -0.03 -0.04 -0.04 3.15 2.98 3kz4B1 PHE 456 HB3 -0.06 -0.01 -0.04 -0.04 3.06 2.91 3kz4B1 PHE 456 HD2 -0.07 -0.02 -0.12 -0.04 7.28 7.04 3kz4B1 PHE 456 HE2 0.06 -0.00 -0.07 -0.04 7.38 7.33 3kz4B1 PHE 456 HZ 0.42 -0.01 -0.07 -0.04 7.32 7.63 3kz4B1 GLN 457 H 0.05 0.23 0.02 -0.55 8.47 8.22 3kz4B1 GLN 457 HA -0.15 0.05 0.41 -0.75 4.36 3.92 3kz4B1 GLN 457 HB2 -0.07 0.08 0.17 -0.04 2.15 2.29 3kz4B1 GLN 457 HB3 -0.03 0.22 0.24 -0.04 2.02 2.41 3kz4B1 GLN 457 HG2 -0.16 0.12 0.07 -0.04 2.40 2.38 3kz4B1 GLN 457 HG3 -0.09 -0.44 0.18 -0.04 2.39 2.00 3kz4B1 GLN 457 HE21 -0.76 -0.01 -0.10 -0.04 6.97 6.06 3kz4B1 GLN 457 HE22 -0.77 0.07 -0.03 -0.04 7.69 6.91 3kz4B1 ILE 458 H -0.06 0.16 0.07 -0.55 8.25 7.87 3kz4B1 ILE 458 HA -0.01 -0.03 0.32 -0.75 4.18 3.72 3kz4B1 ILE 458 HB 0.05 -0.03 -0.03 -0.04 1.89 1.85 3kz4B1 ILE 458 HG12 0.16 -0.09 -0.25 -0.04 1.49 1.28 3kz4B1 ILE 458 HG13 0.05 0.04 -1.26 -0.04 1.21 -0.00 3kz4B1 ILE 458 HG23 0.02 0.01 -0.06 -0.04 0.93 0.85 3kz4B1 ILE 458 HD13 0.22 0.05 -0.13 -0.04 0.88 0.97 3kz4B1 ALA 459 H -0.06 2.34 0.10 -0.55 8.40 10.23 3kz4B1 ALA 459 HA 0.09 0.04 0.33 -0.75 4.34 4.04 3kz4B1 ALA 459 HB3 -0.07 0.01 0.08 -0.04 1.41 1.39 3kz4B1 GLU 460 H -0.09 0.03 -0.49 -0.55 8.60 7.51 3kz4B1 GLU 460 HA -0.04 0.07 0.21 -0.75 4.29 3.77 3kz4B1 GLU 460 HB2 -0.15 -0.03 -0.03 -0.04 2.09 1.85 3kz4B1 GLU 460 HB3 -0.07 -0.04 -0.07 -0.04 1.99 1.77 3kz4B1 GLU 460 HG2 0.01 0.04 0.06 -0.04 2.34 2.40 3kz4B1 GLU 460 HG3 0.24 -0.01 -0.01 -0.04 2.34 2.52 3kz4B1 GLN 461 H -0.01 0.11 -0.31 -0.55 8.47 7.72 3kz4B1 GLN 461 HA 0.02 0.01 0.34 -0.75 4.36 3.97 3kz4B1 GLN 461 HB2 0.02 0.16 0.03 -0.04 2.15 2.31 3kz4B1 GLN 461 HB3 0.02 -0.02 0.05 -0.04 2.02 2.03 3kz4B1 GLN 461 HG2 0.03 -0.01 0.02 -0.04 2.40 2.41 3kz4B1 GLN 461 HG3 0.01 -0.10 0.02 -0.04 2.39 2.28 3kz4B1 GLN 461 HE21 0.01 0.00 0.02 -0.04 6.97 6.96 3kz4B1 GLN 461 HE22 -0.00 -0.07 0.03 -0.04 7.69 7.61 3kz4B1 GLN 462 H 0.01 0.37 -0.71 -0.55 8.47 7.59 3kz4B1 GLN 462 HA 0.01 0.14 0.88 -0.75 4.36 4.63 3kz4B1 GLN 462 HB2 0.01 -0.07 0.14 -0.04 2.15 2.19 3kz4B1 GLN 462 HB3 0.02 -0.03 -0.15 -0.04 2.02 1.82 3kz4B1 GLN 462 HG2 0.05 0.15 0.02 -0.04 2.40 2.58 3kz4B1 GLN 462 HG3 0.05 -0.00 0.12 -0.04 2.39 2.51 3kz4B1 GLN 462 HE21 0.09 -0.06 -0.07 -0.04 6.97 6.89 3kz4B1 GLN 462 HE22 0.10 0.13 -0.16 -0.04 7.69 7.72 3kz4B1 ILE 463 H -0.00 0.37 -0.06 -0.55 8.25 8.00 3kz4B1 ILE 463 HA -0.01 0.10 0.75 -0.75 4.18 4.25 3kz4B1 ILE 463 HB -0.04 -0.03 -0.06 -0.04 1.89 1.71 3kz4B1 ILE 463 HG12 -0.15 -0.01 -0.03 -0.04 1.49 1.26 3kz4B1 ILE 463 HG13 -0.05 0.30 -0.67 -0.04 1.21 0.74 3kz4B1 ILE 463 HG23 -0.04 -0.05 -0.28 -0.04 0.93 0.53 3kz4B1 ILE 463 HD13 -0.07 -0.05 -0.29 -0.04 0.88 0.42 3kz4B1 GLN 464 H 0.09 0.21 0.01 -0.55 8.47 8.24 3kz4B1 GLN 464 HA 0.10 0.18 1.01 -0.75 4.36 4.89 3kz4B1 GLN 464 HB2 0.02 0.04 0.20 -0.04 2.15 2.38 3kz4B1 GLN 464 HB3 0.06 0.00 0.06 -0.04 2.02 2.10 3kz4B1 GLN 464 HG2 0.01 -0.02 -0.11 -0.04 2.40 2.24 3kz4B1 GLN 464 HG3 0.00 0.03 -0.04 -0.04 2.39 2.34 3kz4B1 GLN 464 HE21 0.02 0.14 -0.16 -0.04 6.97 6.93 3kz4B1 GLN 464 HE22 0.01 -0.08 -0.43 -0.04 7.69 7.15 3kz4B1 ASN 465 H 0.12 0.25 -0.21 -0.55 8.53 8.14 3kz4B1 ASN 465 HA 0.17 0.08 0.37 -0.75 4.76 4.62 3kz4B1 ASN 465 HB2 0.32 0.31 0.14 -0.04 2.88 3.61 3kz4B1 ASN 465 HB3 0.05 -0.06 0.01 -0.04 2.79 2.74 3kz4B1 ASN 465 HD21 0.13 0.03 0.03 -0.04 7.03 7.18 3kz4B1 ASN 465 HD22 0.15 0.05 0.11 -0.04 7.74 8.01 3kz4B1 PHE 466 H 0.44 0.22 0.08 -0.55 8.34 8.52 3kz4B1 PHE 466 HA 0.04 0.06 0.32 -0.75 4.62 4.29 3kz4B1 PHE 466 HB2 0.03 0.00 0.11 -0.04 3.15 3.26 3kz4B1 PHE 466 HB3 0.04 0.06 -0.06 -0.04 3.06 3.06 3kz4B1 PHE 466 HD2 0.03 -0.03 0.02 -0.04 7.28 7.26 3kz4B1 PHE 466 HE2 0.02 0.03 -0.01 -0.04 7.38 7.38 3kz4B1 PHE 466 HZ 0.02 0.02 -0.01 -0.04 7.32 7.31 3kz4B1 GLN 467 H 0.17 0.09 -0.26 -0.55 8.47 7.93 3kz4B1 GLN 467 HA 0.11 0.01 0.34 -0.75 4.36 4.06 3kz4B1 GLN 467 HB2 0.03 0.02 0.10 -0.04 2.15 2.27 3kz4B1 GLN 467 HB3 0.04 0.02 -0.05 -0.04 2.02 1.99 3kz4B1 GLN 467 HG2 0.10 -0.09 -0.00 -0.04 2.40 2.37 3kz4B1 GLN 467 HG3 0.06 0.13 -0.07 -0.04 2.39 2.47 3kz4B1 GLN 467 HE21 0.06 -0.02 -0.05 -0.04 6.97 6.92 3kz4B1 GLN 467 HE22 0.05 0.08 -0.09 -0.04 7.69 7.70 3kz4B1 VAL 468 H -0.02 0.25 -0.03 -0.55 8.24 7.89 3kz4B1 VAL 468 HA -0.11 0.01 0.31 -0.75 4.13 3.58 3kz4B1 VAL 468 HB -0.12 0.05 0.02 -0.04 2.12 2.03 3kz4B1 VAL 468 HG13 -0.20 -0.01 -0.24 -0.04 0.97 0.48 3kz4B1 VAL 468 HG23 -0.42 0.00 0.02 -0.04 0.95 0.52 3kz4B1 ALA 469 H -0.02 0.20 -0.45 -0.55 8.40 7.58 3kz4B1 ALA 469 HA -0.02 -0.01 0.27 -0.75 4.34 3.82 3kz4B1 ALA 469 HB3 -0.21 -0.00 0.00 -0.04 1.41 1.16 3kz4B1 ASN 470 H 0.06 0.66 -0.10 -0.55 8.53 8.60 3kz4B1 ASN 470 HA 0.08 0.02 0.56 -0.75 4.76 4.65 3kz4B1 ASN 470 HB2 0.11 0.15 0.12 -0.04 2.88 3.21 3kz4B1 ASN 470 HB3 0.10 -0.04 -0.05 -0.04 2.79 2.76 3kz4B1 ASN 470 HD21 0.14 -0.04 -0.07 -0.04 7.03 7.02 3kz4B1 ASN 470 HD22 0.12 0.04 -0.11 -0.04 7.74 7.75 3kz4B1 TRP 471 H 0.33 0.43 -0.07 -0.55 7.97 8.11 3kz4B1 TRP 471 HA 0.15 0.01 0.30 -0.75 4.62 4.33 3kz4B1 TRP 471 HB2 0.04 0.12 0.15 -0.04 3.23 3.49 3kz4B1 TRP 471 HB3 0.05 0.01 0.06 -0.04 3.23 3.32 3kz4B1 TRP 471 HD1 0.08 -0.04 -0.10 -0.04 7.22 7.13 3kz4B1 TRP 471 HE1 0.12 -0.03 0.03 -0.04 10.20 10.28 3kz4B1 TRP 471 HE3 0.17 -0.01 -0.16 -0.04 7.59 7.54 3kz4B1 TRP 471 HZ2 0.12 0.06 -0.11 -0.04 7.44 7.47 3kz4B1 TRP 471 HZ3 0.38 -0.02 -0.09 -0.04 7.13 7.35 3kz4B1 TRP 471 HH2 0.05 -0.09 0.02 -0.04 7.19 7.13 3kz4B1 LEU 472 H 0.30 0.37 -0.25 -0.55 8.37 8.25 3kz4B1 LEU 472 HA 0.18 0.04 0.24 -0.75 4.35 4.06 3kz4B1 LEU 472 HB2 0.00 0.07 0.03 -0.04 1.64 1.70 3kz4B1 LEU 472 HB3 -0.08 -0.07 -0.03 -0.04 1.64 1.42 3kz4B1 LEU 472 HG 0.14 0.33 0.04 -0.04 1.64 2.11 3kz4B1 LEU 472 HD13 -0.07 -0.02 -0.20 -0.04 0.93 0.61 3kz4B1 LEU 472 HD23 0.19 -0.01 -0.08 -0.04 0.89 0.96 3kz4B1 HIS 473 H 0.16 0.36 -0.15 -0.55 8.41 8.23 3kz4B1 HIS 473 HA 0.01 0.01 0.40 -0.75 4.63 4.30 3kz4B1 HIS 473 HB2 0.02 0.11 0.16 -0.04 3.26 3.52 3kz4B1 HIS 473 HB3 0.05 -0.01 -0.05 -0.04 3.20 3.15 3kz4B1 HIS 473 HD2 0.01 0.02 -0.01 -0.04 6.97 6.94 3kz4B1 HIS 473 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.64 3kz4B1 PHE 474 H 0.24 0.68 -0.06 -0.55 8.34 8.65 3kz4B1 PHE 474 HA 0.00 -0.09 0.38 -0.75 4.62 4.16 3kz4B1 PHE 474 HB2 -0.00 -0.07 0.08 -0.04 3.15 3.11 3kz4B1 PHE 474 HB3 -0.11 0.15 0.11 -0.04 3.06 3.16 3kz4B1 PHE 474 HD2 -0.11 0.01 -0.01 -0.04 7.28 7.13 3kz4B1 PHE 474 HE2 -0.04 0.04 0.05 -0.04 7.38 7.38 3kz4B1 PHE 474 HZ -0.01 -0.10 0.02 -0.04 7.32 7.19 3kz4B1 VAL 475 H -0.10 0.79 -0.08 -0.55 8.24 8.29 3kz4B1 VAL 475 HA -0.51 0.18 0.42 -0.75 4.13 3.47 3kz4B1 VAL 475 HB -0.14 -0.04 -0.06 -0.04 2.12 1.84 3kz4B1 VAL 475 HG13 -0.50 0.06 -0.19 -0.04 0.97 0.30 3kz4B1 VAL 475 HG23 -1.04 0.13 -0.06 -0.04 0.95 -0.06 3kz4B1 ASN 476 H -0.06 0.64 -0.14 -0.55 8.53 8.43 3kz4B1 ASN 476 HA -0.05 -0.01 0.37 -0.75 4.76 4.32 3kz4B1 ASN 476 HB2 -0.05 0.43 0.18 -0.04 2.88 3.39 3kz4B1 ASN 476 HB3 -0.08 -0.07 0.09 -0.04 2.79 2.69 3kz4B1 ASN 476 HD21 0.15 -0.33 0.01 -0.04 7.03 6.82 3kz4B1 ASN 476 HD22 0.29 0.13 -0.14 -0.04 7.74 7.98 3kz4B1 ASN 477 H -0.20 0.21 -1.37 -0.55 8.53 6.62 3kz4B1 ASN 477 HA -0.07 0.09 0.83 -0.75 4.76 4.86 3kz4B1 ASN 477 HB2 -0.09 0.16 0.21 -0.04 2.88 3.13 3kz4B1 ASN 477 HB3 -0.05 -0.23 0.22 -0.04 2.79 2.69 3kz4B1 ASN 477 HD21 0.09 -0.08 -0.02 -0.04 7.03 6.98 3kz4B1 ASN 477 HD22 0.01 -0.01 0.12 -0.04 7.74 7.81 3kz4B1 ASN 478 H -0.23 0.09 0.19 -0.55 8.53 8.05 3kz4B1 ASN 478 HA -0.15 -0.15 0.43 -0.75 4.76 4.14 3kz4B1 ASN 478 HB2 -0.30 -0.11 0.26 -0.04 2.88 2.69 3kz4B1 ASN 478 HB3 -0.95 0.10 0.16 -0.04 2.79 2.05 3kz4B1 ASN 478 HD21 -0.26 0.10 -0.02 -0.04 7.03 6.81 3kz4B1 ASN 478 HD22 -0.19 -0.09 0.13 -0.04 7.74 7.55 3kz4B1 GLN 479 H -0.06 -0.04 -0.52 -0.55 8.47 7.31 3kz4B1 GLN 479 HA -0.04 0.17 0.30 -0.75 4.36 4.04 3kz4B1 GLN 479 HB2 -0.01 -0.13 0.01 -0.04 2.15 1.98 3kz4B1 GLN 479 HB3 -0.01 0.04 0.16 -0.04 2.02 2.16 3kz4B1 GLN 479 HG2 -0.05 -0.08 -0.06 -0.04 2.40 2.17 3kz4B1 GLN 479 HG3 -0.02 -0.05 0.03 -0.04 2.39 2.30 3kz4B1 GLN 479 HE21 -0.06 -0.05 -0.00 -0.04 6.97 6.81 3kz4B1 GLN 479 HE22 -0.07 0.09 -0.01 -0.04 7.69 7.67 3kz4B1 PHE 480 H 0.06 0.37 -0.81 -0.55 8.34 7.40 3kz4B1 PHE 480 HA -0.02 0.07 0.33 -0.75 4.62 4.24 3kz4B1 PHE 480 HB2 -0.01 -0.03 -0.11 -0.04 3.15 2.96 3kz4B1 PHE 480 HB3 0.02 0.18 0.32 -0.04 3.06 3.54 3kz4B1 PHE 480 HD2 0.04 -0.09 0.05 -0.04 7.28 7.25 3kz4B1 PHE 480 HE2 -0.07 -0.04 -0.03 -0.04 7.38 7.20 3kz4B1 PHE 480 HZ 0.02 0.07 -0.06 -0.04 7.32 7.31 3kz4B1 ARG 481 H 0.00 -0.12 -0.32 -0.55 8.46 7.48 3kz4B1 ARG 481 HA -0.02 -0.02 0.14 -0.75 4.34 3.69 3kz4B1 ARG 481 HB2 -0.06 0.01 -0.12 -0.04 1.90 1.69 3kz4B1 ARG 481 HB3 -0.03 0.03 -0.01 -0.04 1.80 1.75 3kz4B1 ARG 481 HG2 -0.01 0.01 0.01 -0.04 1.67 1.65 3kz4B1 ARG 481 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.59 3kz4B1 ARG 481 HD2 0.02 -0.12 0.02 -0.04 3.22 3.09 3kz4B1 ARG 481 HD3 0.01 0.07 0.00 -0.04 3.22 3.26 3kz4B1 GLN 482 H -0.00 0.09 -0.21 -0.55 8.47 7.80 3kz4B1 GLN 482 HA -0.08 0.07 0.57 -0.75 4.36 4.17 3kz4B1 GLN 482 HB2 0.06 -0.04 0.17 -0.04 2.15 2.30 3kz4B1 GLN 482 HB3 0.11 0.17 0.13 -0.04 2.02 2.39 3kz4B1 GLN 482 HG2 0.01 -0.06 0.07 -0.04 2.40 2.39 3kz4B1 GLN 482 HG3 0.01 -0.05 0.22 -0.04 2.39 2.52 3kz4B1 GLN 482 HE21 -0.03 0.00 0.05 -0.04 6.97 6.95 3kz4B1 GLN 482 HE22 -0.01 -0.04 0.04 -0.04 7.69 7.63 3kz4B1 VAL 483 H -0.07 0.40 0.19 -0.55 8.24 8.22 3kz4B1 VAL 483 HA -0.01 0.07 0.55 -0.75 4.13 3.98 3kz4B1 VAL 483 HB -0.02 -0.03 0.01 -0.04 2.12 2.03 3kz4B1 VAL 483 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.81 3kz4B1 VAL 483 HG23 -0.01 -0.03 -0.34 -0.04 0.95 0.53 3kz4B1 VAL 484 H -0.01 0.23 0.08 -0.55 8.24 7.99 3kz4B1 VAL 484 HA -0.02 0.13 0.77 -0.75 4.13 4.25 3kz4B1 VAL 484 HB -0.02 -0.15 -0.02 -0.04 2.12 1.89 3kz4B1 VAL 484 HG13 -0.03 0.02 -0.09 -0.04 0.97 0.83 3kz4B1 VAL 484 HG23 -0.06 0.05 -0.36 -0.04 0.95 0.54 3kz4B1 ILE 485 H -0.02 0.20 -0.03 -0.55 8.25 7.85 3kz4B1 ILE 485 HA -0.00 0.04 0.74 -0.75 4.18 4.20 3kz4B1 ILE 485 HB -0.01 0.01 0.18 -0.04 1.89 2.04 3kz4B1 ILE 485 HG12 0.00 0.09 -0.18 -0.04 1.49 1.36 3kz4B1 ILE 485 HG13 -0.00 -0.15 -0.62 -0.04 1.21 0.39 3kz4B1 ILE 485 HG23 0.00 -0.02 0.04 -0.04 0.93 0.92 3kz4B1 ILE 485 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 3kz4B1 ASP 486 H -0.01 0.33 -0.04 -0.55 8.40 8.13 3kz4B1 ASP 486 HA -0.02 0.21 1.02 -0.75 4.63 5.10 3kz4B1 ASP 486 HB2 -0.03 -0.09 0.11 -0.04 2.71 2.66 3kz4B1 ASP 486 HB3 -0.03 -0.03 -0.02 -0.04 2.70 2.58 3kz4B1 GLY 487 H -0.02 0.11 0.12 -0.55 8.43 8.09 3kz4B1 GLY 487 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.80 3kz4B1 GLY 487 HA3 -0.03 0.02 0.35 -0.51 4.01 3.84 3kz4B1 VAL 488 H -0.01 -0.13 -0.69 -0.55 8.24 6.86 3kz4B1 VAL 488 HA -0.00 -0.14 0.28 -0.75 4.13 3.52 3kz4B1 VAL 488 HB -0.01 0.32 0.64 -0.04 2.12 3.03 3kz4B1 VAL 488 HG13 -0.00 -0.03 0.02 -0.04 0.97 0.92 3kz4B1 VAL 488 HG23 -0.00 -0.06 -0.29 -0.04 0.95 0.56 3kz4B1 LEU 489 H -0.00 -0.07 -0.04 -0.55 8.37 7.71 3kz4B1 LEU 489 HA 0.00 -0.17 0.37 -0.75 4.35 3.79 3kz4B1 LEU 489 HB2 0.01 -0.08 -0.07 -0.04 1.64 1.45 3kz4B1 LEU 489 HB3 0.01 0.22 0.12 -0.04 1.64 1.95 3kz4B1 LEU 489 HG 0.02 -0.07 0.05 -0.04 1.64 1.60 3kz4B1 LEU 489 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 3kz4B1 LEU 489 HD23 0.03 0.01 -0.16 -0.04 0.89 0.73 3kz4B1 ASN 490 H 0.00 -0.03 0.02 -0.55 8.53 7.98 3kz4B1 ASN 490 HA 0.01 0.16 0.44 -0.75 4.76 4.62 3kz4B1 ASN 490 HB2 -0.01 -0.19 -0.25 -0.04 2.88 2.39 3kz4B1 ASN 490 HB3 -0.01 -0.02 0.01 -0.04 2.79 2.74 3kz4B1 ASN 490 HD21 -0.02 0.01 -0.08 -0.04 7.03 6.90 3kz4B1 ASN 490 HD22 -0.02 -0.15 -0.43 -0.04 7.74 7.10 3kz4B1 GLN 491 H 0.02 0.12 0.11 -0.55 8.47 8.17 3kz4B1 GLN 491 HA 0.01 0.24 0.59 -0.75 4.36 4.45 3kz4B1 GLN 491 HB2 0.03 0.04 0.14 -0.04 2.15 2.32 3kz4B1 GLN 491 HB3 0.02 -0.02 0.18 -0.04 2.02 2.16 3kz4B1 GLN 491 HG2 0.03 0.06 0.22 -0.04 2.40 2.67 3kz4B1 GLN 491 HG3 0.05 -0.39 0.27 -0.04 2.39 2.28 3kz4B1 GLN 491 HE21 0.01 0.00 0.03 -0.04 6.97 6.97 3kz4B1 GLN 491 HE22 0.03 0.01 0.08 -0.04 7.69 7.76 3kz4B1 VAL 492 H -0.00 0.33 0.22 -0.55 8.24 8.24 3kz4B1 VAL 492 HA 0.06 0.35 1.09 -0.75 4.13 4.89 3kz4B1 VAL 492 HB -0.03 -0.10 0.09 -0.04 2.12 2.04 3kz4B1 VAL 492 HG13 0.03 0.05 -0.07 -0.04 0.97 0.94 3kz4B1 VAL 492 HG23 -0.00 0.10 -0.29 -0.04 0.95 0.72 3kz4B1 LEU 493 H 0.03 0.14 -0.18 -0.55 8.37 7.81 3kz4B1 LEU 493 HA -0.16 -0.25 0.37 -0.75 4.35 3.56 3kz4B1 LEU 493 HB2 -0.11 0.08 0.07 -0.04 1.64 1.64 3kz4B1 LEU 493 HB3 -0.41 0.18 0.09 -0.04 1.64 1.45 3kz4B1 LEU 493 HG 0.17 0.20 0.10 -0.04 1.64 2.07 3kz4B1 LEU 493 HD13 0.47 -0.02 0.07 -0.04 0.93 1.41 3kz4B1 LEU 493 HD23 0.05 -0.09 0.07 -0.04 0.89 0.88 3kz4B1 ASN 494 H -0.20 -0.02 0.05 -0.55 8.53 7.81 3kz4B1 ASN 494 HA -0.03 0.24 0.71 -0.75 4.76 4.93 3kz4B1 ASN 494 HB2 -0.06 0.01 0.03 -0.04 2.88 2.83 3kz4B1 ASN 494 HB3 -0.07 -0.02 0.05 -0.04 2.79 2.70 3kz4B1 ASN 494 HD21 0.02 -0.01 0.03 -0.04 7.03 7.03 3kz4B1 ASN 494 HD22 -0.03 -0.02 0.02 -0.04 7.74 7.67 3kz4B1 ASP 495 H 0.01 0.21 0.11 -0.55 8.40 8.19 3kz4B1 ASP 495 HA -0.03 -0.05 0.37 -0.75 4.63 4.17 3kz4B1 ASP 495 HB2 0.08 -0.03 0.09 -0.04 2.71 2.80 3kz4B1 ASP 495 HB3 0.03 0.21 -0.43 -0.04 2.70 2.48 3kz4B1 ASN 496 H 0.06 0.12 0.11 -0.55 8.53 8.28 3kz4B1 ASN 496 HA 0.07 0.00 0.38 -0.75 4.76 4.46 3kz4B1 ASN 496 HB2 0.18 0.13 0.11 -0.04 2.88 3.27 3kz4B1 ASN 496 HB3 0.16 -0.21 0.04 -0.04 2.79 2.73 3kz4B1 ASN 496 HD21 0.32 0.08 0.08 -0.04 7.03 7.46 3kz4B1 ASN 496 HD22 0.19 -0.09 0.07 -0.04 7.74 7.87 3kz4B1 ILE 497 H 0.02 0.16 0.17 -0.55 8.25 8.06 3kz4B1 ILE 497 HA 0.05 0.15 0.50 -0.75 4.18 4.13 3kz4B1 ILE 497 HB -0.02 0.01 -0.08 -0.04 1.89 1.75 3kz4B1 ILE 497 HG12 -0.11 0.08 0.09 -0.04 1.49 1.51 3kz4B1 ILE 497 HG13 -0.02 -0.19 0.19 -0.04 1.21 1.16 3kz4B1 ILE 497 HG23 -0.71 0.02 0.06 -0.04 0.93 0.25 3kz4B1 ILE 497 HD13 -0.07 0.03 0.02 -0.04 0.88 0.81 3kz4B1 ARG 498 H 0.08 -0.04 -0.13 -0.55 8.46 7.82 3kz4B1 ARG 498 HA 0.07 0.03 0.15 -0.75 4.34 3.85 3kz4B1 ARG 498 HB2 0.08 -0.05 0.09 -0.04 1.90 1.98 3kz4B1 ARG 498 HB3 0.15 -0.02 0.02 -0.04 1.80 1.90 3kz4B1 ARG 498 HG2 -0.10 0.04 -0.04 -0.04 1.67 1.52 3kz4B1 ARG 498 HG3 -0.10 0.02 -0.19 -0.04 1.67 1.35 3kz4B1 ARG 498 HD2 -0.02 0.01 -0.11 -0.04 3.22 3.06 3kz4B1 ARG 498 HD3 0.02 -0.06 -0.02 -0.04 3.22 3.11 3kz4B1 ASN 499 H 0.18 -0.04 -0.28 -0.55 8.53 7.84 3kz4B1 ASN 499 HA 0.17 0.02 0.28 -0.75 4.76 4.48 3kz4B1 ASN 499 HB2 0.18 -0.15 0.06 -0.04 2.88 2.93 3kz4B1 ASN 499 HB3 0.17 0.07 0.02 -0.04 2.79 3.02 3kz4B1 ASN 499 HD21 0.06 0.17 0.10 -0.04 7.03 7.32 3kz4B1 ASN 499 HD22 0.14 -0.11 0.05 -0.04 7.74 7.77 3kz4B1 GLY 500 H 0.24 0.50 -0.10 -0.55 8.43 8.53 3kz4B1 GLY 500 HA2 0.24 0.01 0.33 -0.51 4.01 4.07 3kz4B1 GLY 500 HA3 0.61 -0.07 0.45 -0.51 4.01 4.49 3kz4B1 HIS 501 H 0.36 0.01 0.20 -0.55 8.41 8.43 3kz4B1 HIS 501 HA 0.04 0.26 1.04 -0.75 4.63 5.21 3kz4B1 HIS 501 HB2 -0.18 -0.04 0.02 -0.04 3.26 3.02 3kz4B1 HIS 501 HB3 -0.00 -0.06 0.06 -0.04 3.20 3.15 3kz4B1 HIS 501 HD2 -0.03 -0.01 0.12 -0.04 6.97 7.00 3kz4B1 HIS 501 HE1 0.00 0.03 0.00 -0.04 7.75 7.74 3kz4B1 VAL 502 H 0.26 0.19 0.06 -0.55 8.24 8.20 3kz4B1 VAL 502 HA 0.07 -0.00 0.38 -0.75 4.13 3.83 3kz4B1 VAL 502 HB 0.09 0.12 0.03 -0.04 2.12 2.33 3kz4B1 VAL 502 HG13 0.04 -0.03 0.05 -0.04 0.97 0.99 3kz4B1 VAL 502 HG23 0.17 -0.01 -0.06 -0.04 0.95 1.00 3kz4B1 ILE 503 H 0.04 0.28 -1.00 -0.55 8.25 7.02 3kz4B1 ILE 503 HA 0.06 0.17 0.33 -0.75 4.18 3.98 3kz4B1 ILE 503 HB -0.11 -0.01 -0.14 -0.04 1.89 1.59 3kz4B1 ILE 503 HG12 -0.01 -0.03 0.06 -0.04 1.49 1.46 3kz4B1 ILE 503 HG13 -0.12 0.03 -0.00 -0.04 1.21 1.07 3kz4B1 ILE 503 HG23 0.01 -0.06 -0.18 -0.04 0.93 0.66 3kz4B1 ILE 503 HD13 -0.41 -0.04 0.03 -0.04 0.88 0.42 3kz4B1 ASN 504 H -0.02 0.72 0.60 -0.55 8.53 9.29 3kz4B1 ASN 504 HA 0.00 -0.08 0.44 -0.75 4.76 4.37 3kz4B1 ASN 504 HB2 -0.03 -0.03 -0.03 -0.04 2.88 2.75 3kz4B1 ASN 504 HB3 -0.01 -0.06 -0.01 -0.04 2.79 2.66 3kz4B1 ASN 504 HD21 0.01 -0.04 0.09 -0.04 7.03 7.05 3kz4B1 ASN 504 HD22 -0.00 -0.10 0.04 -0.04 7.74 7.64 3kz4B1 GLN 505 H -0.04 0.00 -0.46 -0.55 8.47 7.42 3kz4B1 GLN 505 HA -0.11 -0.05 0.33 -0.75 4.36 3.78 3kz4B1 GLN 505 HB2 0.13 0.09 -0.06 -0.04 2.15 2.27 3kz4B1 GLN 505 HB3 -0.32 -0.04 0.05 -0.04 2.02 1.67 3kz4B1 GLN 505 HG2 0.08 0.46 0.11 -0.04 2.40 3.01 3kz4B1 GLN 505 HG3 0.17 0.06 -0.04 -0.04 2.39 2.54 3kz4B1 GLN 505 HE21 -0.06 -0.11 -0.34 -0.04 6.97 6.41 3kz4B1 GLN 505 HE22 -0.06 0.00 -0.43 -0.04 7.69 7.16 3kz4B1 LEU 506 H 0.10 0.78 -0.29 -0.55 8.37 8.42 3kz4B1 LEU 506 HA 0.21 0.06 0.35 -0.75 4.35 4.22 3kz4B1 LEU 506 HB2 0.15 0.09 -0.01 -0.04 1.64 1.83 3kz4B1 LEU 506 HB3 0.05 -0.11 -0.12 -0.04 1.64 1.42 3kz4B1 LEU 506 HG -0.01 0.00 -0.23 -0.04 1.64 1.36 3kz4B1 LEU 506 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.77 3kz4B1 LEU 506 HD23 -0.05 -0.06 -0.42 -0.04 0.89 0.32 3kz4B1 MET 507 H 0.04 0.04 -0.12 -0.55 8.47 7.89 3kz4B1 MET 507 HA 0.03 0.02 0.36 -0.75 4.52 4.17 3kz4B1 MET 507 HB2 0.02 0.03 0.17 -0.04 2.15 2.33 3kz4B1 MET 507 HB3 0.02 -0.04 0.04 -0.04 2.03 2.01 3kz4B1 MET 507 HG2 0.00 0.02 0.02 -0.04 2.63 2.63 3kz4B1 MET 507 HG3 -0.00 -0.04 0.05 -0.04 2.56 2.53 3kz4B1 MET 507 HE3 -0.00 0.00 -0.00 -0.04 2.10 2.06 3kz4B1 GLU 508 H 0.07 0.74 -0.31 -0.55 8.60 8.55 3kz4B1 GLU 508 HA 0.07 -0.00 0.54 -0.75 4.29 4.14 3kz4B1 GLU 508 HB2 0.04 -0.04 -0.06 -0.04 2.09 1.99 3kz4B1 GLU 508 HB3 0.12 0.15 0.02 -0.04 1.99 2.24 3kz4B1 GLU 508 HG2 0.15 0.01 -0.06 -0.04 2.34 2.39 3kz4B1 GLU 508 HG3 0.08 -0.05 0.01 -0.04 2.34 2.34 3kz4B1 ALA 509 H 0.22 0.76 0.03 -0.55 8.40 8.86 3kz4B1 ALA 509 HA 0.51 -0.04 0.33 -0.75 4.34 4.39 3kz4B1 ALA 509 HB3 0.50 0.03 0.07 -0.04 1.41 1.97 3kz4B1 LEU 510 H 0.10 0.40 -0.51 -0.55 8.37 7.80 3kz4B1 LEU 510 HA 0.00 0.10 0.64 -0.75 4.35 4.35 3kz4B1 LEU 510 HB2 0.02 0.07 0.01 -0.04 1.64 1.70 3kz4B1 LEU 510 HB3 0.02 0.06 0.10 -0.04 1.64 1.78 3kz4B1 LEU 510 HG -0.01 -0.09 -0.09 -0.04 1.64 1.40 3kz4B1 LEU 510 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.75 3kz4B1 LEU 510 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 3kz4B1 MET 511 H 0.03 0.68 0.09 -0.55 8.47 8.72 3kz4B1 MET 511 HA 0.01 -0.01 0.32 -0.75 4.52 4.08 3kz4B1 MET 511 HB2 0.03 0.11 0.19 -0.04 2.15 2.44 3kz4B1 MET 511 HB3 0.04 0.02 0.12 -0.04 2.03 2.17 3kz4B1 MET 511 HG2 0.03 -0.05 -0.08 -0.04 2.63 2.50 3kz4B1 MET 511 HG3 0.02 -0.02 0.07 -0.04 2.56 2.60 3kz4B1 MET 511 HE3 0.03 -0.01 -0.03 -0.04 2.10 2.05 3kz4B1 GLN 512 H 0.01 0.55 -0.54 -0.55 8.47 7.94 3kz4B1 GLN 512 HA -0.02 -0.07 0.33 -0.75 4.36 3.83 3kz4B1 GLN 512 HB2 -0.20 0.15 -0.08 -0.04 2.15 1.99 3kz4B1 GLN 512 HB3 -0.16 -0.09 -0.19 -0.04 2.02 1.54 3kz4B1 GLN 512 HG2 0.05 -0.31 -0.16 -0.04 2.40 1.93 3kz4B1 GLN 512 HG3 0.06 0.22 0.04 -0.04 2.39 2.67 3kz4B1 GLN 512 HE21 0.56 -0.07 -0.26 -0.04 6.97 7.15 3kz4B1 GLN 512 HE22 0.23 0.03 -0.55 -0.04 7.69 7.35 3kz4B1 LEU 513 H -0.08 0.42 -0.31 -0.55 8.37 7.86 3kz4B1 LEU 513 HA -0.12 0.02 0.49 -0.75 4.35 3.99 3kz4B1 LEU 513 HB2 -0.05 0.01 0.07 -0.04 1.64 1.63 3kz4B1 LEU 513 HB3 -0.08 -0.10 0.08 -0.04 1.64 1.50 3kz4B1 LEU 513 HG -0.09 0.48 0.50 -0.04 1.64 2.49 3kz4B1 LEU 513 HD13 -0.02 -0.07 -0.04 -0.04 0.93 0.76 3kz4B1 LEU 513 HD23 -0.24 -0.07 -0.00 -0.04 0.89 0.54 3kz4B1 SER 514 H -0.03 0.48 -0.18 -0.55 8.46 8.19 3kz4B1 SER 514 HA -0.03 0.00 0.30 -0.75 4.49 4.01 3kz4B1 SER 514 HB2 -0.01 0.08 0.08 -0.04 3.95 4.07 3kz4B1 SER 514 HB3 -0.01 -0.04 0.06 -0.04 3.93 3.90 3kz4B1 ARG 515 H 0.00 0.26 -0.98 -0.55 8.46 7.19 3kz4B1 ARG 515 HA 0.01 0.22 0.96 -0.75 4.34 4.77 3kz4B1 ARG 515 HB2 0.16 -0.05 0.16 -0.04 1.90 2.13 3kz4B1 ARG 515 HB3 0.06 -0.01 -0.14 -0.04 1.80 1.67 3kz4B1 ARG 515 HG2 0.05 0.14 0.00 -0.04 1.67 1.82 3kz4B1 ARG 515 HG3 0.16 -0.01 0.11 -0.04 1.67 1.90 3kz4B1 ARG 515 HD2 0.08 -0.15 0.01 -0.04 3.22 3.12 3kz4B1 ARG 515 HD3 0.14 -0.02 0.05 -0.04 3.22 3.35 3kz4B1 GLN 516 H -0.01 0.45 -0.22 -0.55 8.47 8.14 3kz4B1 GLN 516 HA 0.83 0.13 0.79 -0.75 4.36 5.35 3kz4B1 GLN 516 HB2 0.03 -0.01 0.27 -0.04 2.15 2.40 3kz4B1 GLN 516 HB3 0.15 -0.07 0.08 -0.04 2.02 2.14 3kz4B1 GLN 516 HG2 -0.12 -0.07 -0.02 -0.04 2.40 2.15 3kz4B1 GLN 516 HG3 0.02 -0.06 -0.46 -0.04 2.39 1.84 3kz4B1 GLN 516 HE21 -0.22 -0.06 -0.10 -0.04 6.97 6.54 3kz4B1 GLN 516 HE22 -0.24 -0.01 -0.17 -0.04 7.69 7.23 3kz4B1 GLN 517 H -1.56 0.24 -0.20 -0.55 8.47 6.40 3kz4B1 GLN 517 HA -0.16 0.05 0.58 -0.75 4.36 4.08 3kz4B1 GLN 517 HB2 -0.46 -0.00 0.03 -0.04 2.15 1.68 3kz4B1 GLN 517 HB3 -0.25 -0.04 0.10 -0.04 2.02 1.79 3kz4B1 GLN 517 HG2 -0.13 -0.06 -0.03 -0.04 2.40 2.14 3kz4B1 GLN 517 HG3 -0.12 0.11 0.14 -0.04 2.39 2.49 3kz4B1 GLN 517 HE21 -0.08 0.37 -0.46 -0.04 6.97 6.76 3kz4B1 GLN 517 HE22 -0.18 -0.05 -0.12 -0.04 7.69 7.30 3kz4B1 PHE 518 H 0.21 0.27 0.17 -0.55 8.34 8.44 3kz4B1 PHE 518 HA 0.02 0.02 0.61 -0.75 4.62 4.52 3kz4B1 PHE 518 HB2 0.01 0.22 -0.01 -0.04 3.15 3.32 3kz4B1 PHE 518 HB3 -0.00 -0.09 0.18 -0.04 3.06 3.11 3kz4B1 PHE 518 HD2 0.06 0.11 0.00 -0.04 7.28 7.41 3kz4B1 PHE 518 HE2 0.12 -0.02 0.10 -0.04 7.38 7.54 3kz4B1 PHE 518 HZ 0.16 0.35 0.01 -0.04 7.32 7.80 3kz4B1 PRO 519 HA 0.08 -0.02 0.40 -0.51 4.44 4.39 3kz4B1 PRO 519 HB2 0.04 0.00 0.11 -0.04 2.28 2.40 3kz4B1 PRO 519 HB3 0.05 -0.02 0.14 -0.04 2.02 2.16 3kz4B1 PRO 519 HG2 0.07 0.11 -0.00 -0.04 2.03 2.17 3kz4B1 PRO 519 HG3 0.07 0.01 0.08 -0.04 2.03 2.14 3kz4B1 PRO 519 HD2 0.29 0.16 0.27 -0.04 3.68 4.36 3kz4B1 PRO 519 HD3 0.11 0.08 0.18 -0.04 3.65 3.98 3kz4B1 THR 520 H 0.04 0.06 0.09 -0.55 8.28 7.93 3kz4B1 THR 520 HA 0.03 -0.01 0.36 -0.75 4.39 4.02 3kz4B1 THR 520 HB 0.07 -0.06 0.01 -0.04 4.32 4.30 3kz4B1 THR 520 HG23 0.06 -0.04 -0.13 -0.04 1.22 1.07 3kz4B1 MET 521 H 0.04 0.15 0.00 -0.55 8.47 8.11 3kz4B1 MET 521 HA -0.02 0.18 0.80 -0.75 4.52 4.74 3kz4B1 MET 521 HB2 -0.14 -0.01 0.19 -0.04 2.15 2.15 3kz4B1 MET 521 HB3 -0.04 0.05 -0.10 -0.04 2.03 1.90 3kz4B1 MET 521 HG2 -0.17 0.10 -0.11 -0.04 2.63 2.42 3kz4B1 MET 521 HG3 -0.46 0.00 -0.01 -0.04 2.56 2.05 3kz4B1 MET 521 HE3 0.13 0.02 -0.10 -0.04 2.10 2.11 3kz4B1 PRO 522 HA 0.01 0.06 0.48 -0.51 4.44 4.47 3kz4B1 PRO 522 HB2 -0.03 0.01 0.04 -0.04 2.28 2.26 3kz4B1 PRO 522 HB3 0.01 -0.02 0.13 -0.04 2.02 2.10 3kz4B1 PRO 522 HG2 -0.06 0.06 0.09 -0.04 2.03 2.08 3kz4B1 PRO 522 HG3 -0.03 0.06 0.09 -0.04 2.03 2.12 3kz4B1 PRO 522 HD2 -0.20 0.13 0.19 -0.04 3.68 3.76 3kz4B1 PRO 522 HD3 -0.07 0.17 0.19 -0.04 3.65 3.90 3kz4B1 VAL 523 H 0.03 0.15 0.21 -0.55 8.24 8.09 3kz4B1 VAL 523 HA 0.06 0.14 0.53 -0.75 4.13 4.11 3kz4B1 VAL 523 HB 0.03 -0.01 0.14 -0.04 2.12 2.25 3kz4B1 VAL 523 HG13 0.03 0.02 -0.09 -0.04 0.97 0.88 3kz4B1 VAL 523 HG23 0.02 0.03 0.09 -0.04 0.95 1.05 3kz4B1 ASP 524 H 0.07 0.11 -0.03 -0.55 8.40 8.00 3kz4B1 ASP 524 HA 0.04 0.08 0.39 -0.75 4.63 4.39 3kz4B1 ASP 524 HB2 0.14 0.01 0.01 -0.04 2.71 2.83 3kz4B1 ASP 524 HB3 0.06 0.13 0.23 -0.04 2.70 3.09 3kz4B1 TYR 525 H 0.17 -0.07 -1.61 -0.55 8.29 6.23 3kz4B1 TYR 525 HA -0.06 0.23 0.97 -0.75 4.56 4.94 3kz4B1 TYR 525 HB2 0.02 0.27 -0.02 -0.04 3.06 3.28 3kz4B1 TYR 525 HB3 0.01 -0.01 0.05 -0.04 2.98 2.99 3kz4B1 TYR 525 HD2 0.03 -0.03 -0.15 -0.04 7.15 6.97 3kz4B1 TYR 525 HE2 0.15 0.02 -0.01 -0.04 6.85 6.96 3kz4B1 LYS 526 H 0.14 0.22 0.16 -0.55 8.42 8.38 3kz4B1 LYS 526 HA 0.03 0.05 0.41 -0.75 4.32 4.05 3kz4B1 LYS 526 HB2 0.03 0.03 0.07 -0.04 1.87 1.95 3kz4B1 LYS 526 HB3 0.09 0.13 0.14 -0.04 1.79 2.10 3kz4B1 LYS 526 HG2 0.05 -0.03 0.15 -0.04 1.46 1.58 3kz4B1 LYS 526 HG3 0.02 0.01 -0.04 -0.04 1.46 1.41 3kz4B1 LYS 526 HD2 0.01 0.03 -0.13 -0.04 1.69 1.56 3kz4B1 LYS 526 HD3 0.05 0.03 -0.13 -0.04 1.68 1.59 3kz4B1 LYS 526 HE2 0.02 -0.05 0.00 -0.04 2.99 2.92 3kz4B1 LYS 526 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 3kz4B1 ARG 527 H 0.02 0.25 -0.15 -0.55 8.46 8.02 3kz4B1 ARG 527 HA -0.02 0.02 0.32 -0.75 4.34 3.91 3kz4B1 ARG 527 HB2 0.00 -0.02 0.08 -0.04 1.90 1.93 3kz4B1 ARG 527 HB3 -0.00 -0.04 0.03 -0.04 1.80 1.74 3kz4B1 ARG 527 HG2 -0.02 0.11 -0.25 -0.04 1.67 1.47 3kz4B1 ARG 527 HG3 -0.01 -0.02 -0.03 -0.04 1.67 1.57 3kz4B1 ARG 527 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 3kz4B1 ARG 527 HD3 -0.00 0.01 -0.03 -0.04 3.22 3.16 3kz4B1 SER 528 H -0.07 0.16 -0.26 -0.55 8.46 7.74 3kz4B1 SER 528 HA -0.07 0.11 0.35 -0.75 4.49 4.12 3kz4B1 SER 528 HB2 -0.31 0.01 0.13 -0.04 3.95 3.75 3kz4B1 SER 528 HB3 -0.16 -0.03 0.12 -0.04 3.93 3.82 3kz4B1 ILE 529 H -0.18 0.63 -0.12 -0.55 8.25 8.02 3kz4B1 ILE 529 HA -0.18 -0.04 0.49 -0.75 4.18 3.70 3kz4B1 ILE 529 HB -0.08 0.01 0.23 -0.04 1.89 2.01 3kz4B1 ILE 529 HG12 -0.40 -0.07 0.06 -0.04 1.49 1.04 3kz4B1 ILE 529 HG13 -0.41 0.29 0.11 -0.04 1.21 1.16 3kz4B1 ILE 529 HG23 -0.05 -0.02 -0.07 -0.04 0.93 0.76 3kz4B1 ILE 529 HD13 -0.15 -0.04 -0.12 -0.04 0.88 0.54 3kz4B1 GLN 530 H -0.06 0.67 0.18 -0.55 8.47 8.72 3kz4B1 GLN 530 HA -0.04 0.01 0.47 -0.75 4.36 4.04 3kz4B1 GLN 530 HB2 -0.06 -0.01 0.13 -0.04 2.15 2.17 3kz4B1 GLN 530 HB3 -0.04 0.03 0.22 -0.04 2.02 2.18 3kz4B1 GLN 530 HG2 -0.04 0.35 0.09 -0.04 2.40 2.76 3kz4B1 GLN 530 HG3 -0.05 -0.03 -0.04 -0.04 2.39 2.23 3kz4B1 GLN 530 HE21 -0.08 -0.01 -0.02 -0.04 6.97 6.82 3kz4B1 GLN 530 HE22 -0.06 -0.01 -0.04 -0.04 7.69 7.54 3kz4B1 ARG 531 H -0.05 0.57 -0.21 -0.55 8.46 8.21 3kz4B1 ARG 531 HA -0.04 -0.04 0.33 -0.75 4.34 3.83 3kz4B1 ARG 531 HB2 -0.04 0.11 0.03 -0.04 1.90 1.96 3kz4B1 ARG 531 HB3 -0.03 -0.08 -0.03 -0.04 1.80 1.63 3kz4B1 ARG 531 HG2 -0.04 -0.02 0.16 -0.04 1.67 1.73 3kz4B1 ARG 531 HG3 -0.03 -0.01 -0.14 -0.04 1.67 1.45 3kz4B1 ARG 531 HD2 -0.02 0.13 0.05 -0.04 3.22 3.34 3kz4B1 ARG 531 HD3 -0.02 -0.11 0.03 -0.04 3.22 3.08 3kz4B1 GLY 532 H -0.06 0.48 -0.29 -0.55 8.43 8.01 3kz4B1 GLY 532 HA2 -0.04 -0.03 0.41 -0.51 4.01 3.84 3kz4B1 GLY 532 HA3 -0.04 0.03 0.35 -0.51 4.01 3.84 3kz4B1 ILE 533 H -0.04 0.50 -0.01 -0.55 8.25 8.14 3kz4B1 ILE 533 HA -0.03 -0.04 0.35 -0.75 4.18 3.71 3kz4B1 ILE 533 HB -0.04 0.19 0.19 -0.04 1.89 2.18 3kz4B1 ILE 533 HG12 -0.04 -0.09 0.06 -0.04 1.49 1.39 3kz4B1 ILE 533 HG13 -0.04 0.33 0.14 -0.04 1.21 1.60 3kz4B1 ILE 533 HG23 -0.05 -0.01 -0.04 -0.04 0.93 0.79 3kz4B1 ILE 533 HD13 -0.03 -0.02 0.05 -0.04 0.88 0.83 3kz4B1 LEU 534 H -0.04 0.64 -0.22 -0.55 8.37 8.21 3kz4B1 LEU 534 HA -0.04 -0.03 0.40 -0.75 4.35 3.93 3kz4B1 LEU 534 HB2 -0.04 0.17 0.14 -0.04 1.64 1.87 3kz4B1 LEU 534 HB3 -0.03 -0.00 -0.00 -0.04 1.64 1.56 3kz4B1 LEU 534 HG -0.03 -0.11 0.08 -0.04 1.64 1.53 3kz4B1 LEU 534 HD13 -0.04 0.01 -0.02 -0.04 0.93 0.84 3kz4B1 LEU 534 HD23 -0.03 -0.00 -0.00 -0.04 0.89 0.82 3kz4B1 LEU 535 H -0.04 0.51 -0.25 -0.55 8.37 8.04 3kz4B1 LEU 535 HA -0.04 -0.05 0.39 -0.75 4.35 3.91 3kz4B1 LEU 535 HB2 -0.04 0.22 0.16 -0.04 1.64 1.94 3kz4B1 LEU 535 HB3 -0.04 -0.09 0.11 -0.04 1.64 1.59 3kz4B1 LEU 535 HG -0.03 0.27 0.15 -0.04 1.64 1.98 3kz4B1 LEU 535 HD13 -0.03 -0.04 0.01 -0.04 0.93 0.83 3kz4B1 LEU 535 HD23 -0.03 -0.03 -0.02 -0.04 0.89 0.77 3kz4B1 LEU 536 H -0.04 0.55 -0.54 -0.55 8.37 7.79 3kz4B1 LEU 536 HA -0.07 0.03 0.55 -0.75 4.35 4.10 3kz4B1 LEU 536 HB2 -0.04 0.38 0.20 -0.04 1.64 2.14 3kz4B1 LEU 536 HB3 -0.04 -0.06 -0.08 -0.04 1.64 1.42 3kz4B1 LEU 536 HG -0.01 -0.03 -0.05 -0.04 1.64 1.51 3kz4B1 LEU 536 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.76 3kz4B1 LEU 536 HD23 -0.03 0.02 -0.16 -0.04 0.89 0.67 3kz4B1 SER 537 H -0.04 0.33 0.03 -0.55 8.46 8.23 3kz4B1 SER 537 HA -0.03 0.02 0.39 -0.75 4.49 4.11 3kz4B1 SER 537 HB2 -0.03 0.08 0.27 -0.04 3.95 4.23 3kz4B1 SER 537 HB3 -0.03 -0.04 -0.02 -0.04 3.93 3.81 3kz4B1 ASN 538 H -0.03 0.57 0.08 -0.55 8.53 8.60 3kz4B1 ASN 538 HA -0.03 0.02 0.40 -0.75 4.76 4.40 3kz4B1 ASN 538 HB2 -0.03 0.04 0.09 -0.04 2.88 2.94 3kz4B1 ASN 538 HB3 -0.03 -0.00 -0.04 -0.04 2.79 2.67 3kz4B1 ASN 538 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.92 3kz4B1 ASN 538 HD22 -0.03 0.09 -0.09 -0.04 7.74 7.66 3kz4B1 ARG 539 H -0.05 0.28 -0.36 -0.55 8.46 7.78 3kz4B1 ARG 539 HA -0.05 0.01 0.39 -0.75 4.34 3.94 3kz4B1 ARG 539 HB2 -0.08 0.15 0.06 -0.04 1.90 1.98 3kz4B1 ARG 539 HB3 -0.08 -0.04 0.09 -0.04 1.80 1.73 3kz4B1 ARG 539 HG2 -0.05 0.02 0.18 -0.04 1.67 1.78 3kz4B1 ARG 539 HG3 -0.06 -0.04 0.20 -0.04 1.67 1.73 3kz4B1 ARG 539 HD2 -0.04 -0.12 0.03 -0.04 3.22 3.04 3kz4B1 ARG 539 HD3 -0.04 -0.02 0.11 -0.04 3.22 3.22 3kz4B1 LEU 540 H -0.06 0.38 -0.66 -0.55 8.37 7.48 3kz4B1 LEU 540 HA -0.09 -0.05 0.32 -0.75 4.35 3.77 3kz4B1 LEU 540 HB2 -0.04 -0.06 0.09 -0.04 1.64 1.59 3kz4B1 LEU 540 HB3 -0.04 0.61 0.23 -0.04 1.64 2.40 3kz4B1 LEU 540 HG -0.03 -0.12 -0.26 -0.04 1.64 1.19 3kz4B1 LEU 540 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.80 3kz4B1 LEU 540 HD23 -0.02 0.02 -0.29 -0.04 0.89 0.55 3kz4B1 GLY 541 H -0.04 0.45 -0.28 -0.55 8.43 8.01 3kz4B1 GLY 541 HA2 -0.03 -0.01 0.43 -0.51 4.01 3.89 3kz4B1 GLY 541 HA3 -0.03 0.05 0.31 -0.51 4.01 3.83 3kz4B1 GLN 542 H -0.05 0.48 -0.15 -0.55 8.47 8.20 3kz4B1 GLN 542 HA -0.04 -0.02 0.57 -0.75 4.36 4.11 3kz4B1 GLN 542 HB2 -0.07 0.13 0.23 -0.04 2.15 2.40 3kz4B1 GLN 542 HB3 -0.06 0.10 0.04 -0.04 2.02 2.07 3kz4B1 GLN 542 HG2 -0.04 0.08 0.11 -0.04 2.40 2.50 3kz4B1 GLN 542 HG3 -0.03 -0.06 0.03 -0.04 2.39 2.28 3kz4B1 GLN 542 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.86 3kz4B1 GLN 542 HE22 -0.04 0.03 0.03 -0.04 7.69 7.67 3kz4B1 LEU 543 H -0.11 0.64 0.05 -0.55 8.37 8.39 3kz4B1 LEU 543 HA -0.24 0.03 0.29 -0.75 4.35 3.67 3kz4B1 LEU 543 HB2 -0.17 0.01 -0.00 -0.04 1.64 1.43 3kz4B1 LEU 543 HB3 -0.29 -0.03 -0.11 -0.04 1.64 1.17 3kz4B1 LEU 543 HG -0.30 0.05 -0.10 -0.04 1.64 1.25 3kz4B1 LEU 543 HD13 -0.25 0.03 -0.08 -0.04 0.93 0.59 3kz4B1 LEU 543 HD23 -1.00 -0.02 -0.02 -0.04 0.89 -0.19 3kz4B1 VAL 544 H -0.08 0.52 -0.69 -0.55 8.24 7.45 3kz4B1 VAL 544 HA -0.03 -0.07 0.31 -0.75 4.13 3.59 3kz4B1 VAL 544 HB -0.03 0.10 0.20 -0.04 2.12 2.34 3kz4B1 VAL 544 HG13 -0.06 -0.05 -0.04 -0.04 0.97 0.78 3kz4B1 VAL 544 HG23 -0.04 0.17 0.07 -0.04 0.95 1.11 3kz4B1 ASP 545 H -0.02 0.23 0.03 -0.55 8.40 8.10 3kz4B1 ASP 545 HA 0.04 -0.21 0.38 -0.75 4.63 4.09 3kz4B1 ASP 545 HB2 -0.02 0.29 0.15 -0.04 2.71 3.09 3kz4B1 ASP 545 HB3 0.00 -0.00 0.06 -0.04 2.70 2.72 3kz4B1 LEU 546 H -0.03 0.37 -0.47 -0.55 8.37 7.69 3kz4B1 LEU 546 HA 0.08 -0.05 0.37 -0.75 4.35 4.00 3kz4B1 LEU 546 HB2 -0.11 0.37 0.22 -0.04 1.64 2.08 3kz4B1 LEU 546 HB3 0.24 -0.08 -0.05 -0.04 1.64 1.71 3kz4B1 LEU 546 HG -0.05 0.04 -0.02 -0.04 1.64 1.57 3kz4B1 LEU 546 HD13 -0.15 0.01 -0.08 -0.04 0.93 0.67 3kz4B1 LEU 546 HD23 0.09 -0.02 -0.03 -0.04 0.89 0.88 3kz4B1 THR 547 H 0.14 0.55 0.14 -0.55 8.28 8.56 3kz4B1 THR 547 HA 0.34 -0.05 0.36 -0.75 4.39 4.29 3kz4B1 THR 547 HB 0.11 -0.04 0.15 -0.04 4.32 4.50 3kz4B1 THR 547 HG23 0.20 0.03 -0.01 -0.04 1.22 1.39 3kz4B1 ARG 548 H 0.11 0.25 -0.21 -0.55 8.46 8.05 3kz4B1 ARG 548 HA 0.19 0.03 0.37 -0.75 4.34 4.17 3kz4B1 ARG 548 HB2 0.12 0.17 0.20 -0.04 1.90 2.35 3kz4B1 ARG 548 HB3 0.21 -0.16 0.10 -0.04 1.80 1.91 3kz4B1 ARG 548 HG2 0.15 0.03 0.10 -0.04 1.67 1.91 3kz4B1 ARG 548 HG3 0.06 0.17 -0.09 -0.04 1.67 1.76 3kz4B1 ARG 548 HD2 0.09 0.01 0.16 -0.04 3.22 3.45 3kz4B1 ARG 548 HD3 0.32 -0.13 0.17 -0.04 3.22 3.54 3kz4B1 LEU 549 H 0.12 0.67 -0.05 -0.55 8.37 8.57 3kz4B1 LEU 549 HA 0.14 -0.07 0.31 -0.75 4.35 3.98 3kz4B1 LEU 549 HB2 0.10 0.14 0.20 -0.04 1.64 2.03 3kz4B1 LEU 549 HB3 0.20 -0.08 0.20 -0.04 1.64 1.92 3kz4B1 LEU 549 HG 0.13 -0.01 -0.03 -0.04 1.64 1.69 3kz4B1 LEU 549 HD13 0.06 -0.02 0.04 -0.04 0.93 0.96 3kz4B1 LEU 549 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.71 3kz4B1 LEU 550 H 0.26 0.41 0.04 -0.55 8.37 8.54 3kz4B1 LEU 550 HA 0.25 -0.08 0.33 -0.75 4.35 4.10 3kz4B1 LEU 550 HB2 0.21 0.09 0.13 -0.04 1.64 2.03 3kz4B1 LEU 550 HB3 0.15 -0.03 -0.03 -0.04 1.64 1.69 3kz4B1 LEU 550 HG 0.38 0.03 0.08 -0.04 1.64 2.09 3kz4B1 LEU 550 HD13 0.24 -0.01 -0.05 -0.04 0.93 1.07 3kz4B1 LEU 550 HD23 0.19 -0.01 0.00 -0.04 0.89 1.03 3kz4B1 ALA 551 H 0.19 0.69 -0.13 -0.55 8.40 8.60 3kz4B1 ALA 551 HA 0.19 -0.10 0.31 -0.75 4.34 3.98 3kz4B1 ALA 551 HB3 0.12 0.03 0.09 -0.04 1.41 1.61 3kz4B1 TYR 552 H 0.22 0.69 -0.07 -0.55 8.29 8.58 3kz4B1 TYR 552 HA -0.03 -0.12 0.36 -0.75 4.56 4.01 3kz4B1 TYR 552 HB2 -0.02 -0.07 0.09 -0.04 3.06 3.02 3kz4B1 TYR 552 HB3 0.05 0.01 0.24 -0.04 2.98 3.24 3kz4B1 TYR 552 HD2 -0.01 -0.06 0.01 -0.04 7.15 7.05 3kz4B1 TYR 552 HE2 0.07 -0.01 -0.01 -0.04 6.85 6.87 3kz4B1 ASN 553 H 0.26 0.34 0.11 -0.55 8.53 8.70 3kz4B1 ASN 553 HA -0.04 -0.09 0.38 -0.75 4.76 4.26 3kz4B1 ASN 553 HB2 0.19 0.02 0.13 -0.04 2.88 3.18 3kz4B1 ASN 553 HB3 0.11 -0.04 0.02 -0.04 2.79 2.84 3kz4B1 ASN 553 HD21 0.22 0.12 0.08 -0.04 7.03 7.42 3kz4B1 ASN 553 HD22 0.15 -0.07 0.08 -0.04 7.74 7.86 3kz4B1 TYR 554 H 0.19 0.41 -0.02 -0.55 8.29 8.32 3kz4B1 TYR 554 HA -0.03 -0.06 0.40 -0.75 4.56 4.11 3kz4B1 TYR 554 HB2 0.02 -0.07 0.08 -0.04 3.06 3.05 3kz4B1 TYR 554 HB3 0.05 0.08 0.07 -0.04 2.98 3.14 3kz4B1 TYR 554 HD2 0.05 -0.06 -0.03 -0.04 7.15 7.07 3kz4B1 TYR 554 HE2 0.06 0.01 -0.07 -0.04 6.85 6.82 3kz4B1 GLU 555 H 0.08 0.50 0.01 -0.55 8.60 8.64 3kz4B1 GLU 555 HA -0.24 -0.07 0.35 -0.75 4.29 3.57 3kz4B1 GLU 555 HB2 0.03 0.62 0.40 -0.04 2.09 3.10 3kz4B1 GLU 555 HB3 -0.05 -0.19 0.04 -0.04 1.99 1.75 3kz4B1 GLU 555 HG2 0.07 -0.07 0.13 -0.04 2.34 2.43 3kz4B1 GLU 555 HG3 0.17 0.02 0.13 -0.04 2.34 2.62 3kz4B1 THR 556 H -0.26 0.53 -0.69 -0.55 8.28 7.32 3kz4B1 THR 556 HA -0.33 -0.02 0.73 -0.75 4.39 4.01 3kz4B1 THR 556 HB -0.34 0.06 0.20 -0.04 4.32 4.20 3kz4B1 THR 556 HG23 -0.30 -0.01 -0.07 -0.04 1.22 0.80 3kz4B1 LEU 557 H -0.19 0.24 0.19 -0.55 8.37 8.07 3kz4B1 LEU 557 HA -0.15 -0.06 0.33 -0.75 4.35 3.71 3kz4B1 LEU 557 HB2 -0.12 0.04 0.15 -0.04 1.64 1.66 3kz4B1 LEU 557 HB3 -0.22 0.01 -0.05 -0.04 1.64 1.34 3kz4B1 LEU 557 HG -0.12 -0.02 0.12 -0.04 1.64 1.58 3kz4B1 LEU 557 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.69 3kz4B1 LEU 557 HD23 -0.29 -0.01 -0.01 -0.04 0.89 0.54 3kz4B1 MET 558 H -0.22 0.42 -0.17 -0.55 8.47 7.95 3kz4B1 MET 558 HA -0.07 -0.04 0.24 -0.75 4.52 3.90 3kz4B1 MET 558 HB2 -0.63 0.27 0.01 -0.04 2.15 1.76 3kz4B1 MET 558 HB3 -0.29 -0.07 -0.04 -0.04 2.03 1.59 3kz4B1 MET 558 HG2 -0.13 -0.01 -0.08 -0.04 2.63 2.37 3kz4B1 MET 558 HG3 -0.52 0.00 -0.06 -0.04 2.56 1.94 3kz4B1 MET 558 HE3 -0.08 -0.03 -0.20 -0.04 2.10 1.75 3kz4B1 ALA 559 H -0.15 0.39 -0.17 -0.55 8.40 7.92 3kz4B1 ALA 559 HA -0.08 -0.11 0.34 -0.75 4.34 3.75 3kz4B1 ALA 559 HB3 -0.13 -0.04 0.08 -0.04 1.41 1.27 3kz4B1 CYS 560 H -0.00 0.35 -0.13 -0.55 8.50 8.16 3kz4B1 CYS 560 HA 0.18 0.03 0.47 -0.75 4.58 4.50 3kz4B1 CYS 560 HB2 0.31 -0.06 0.24 -0.04 2.97 3.43 3kz4B1 CYS 560 HB3 -0.02 -0.08 0.11 -0.04 2.97 2.94 3kz4B1 VAL 561 H 0.04 0.63 -0.19 -0.55 8.24 8.17 3kz4B1 VAL 561 HA -0.06 0.05 0.99 -0.75 4.13 4.35 3kz4B1 VAL 561 HB 0.03 0.03 0.01 -0.04 2.12 2.15 3kz4B1 VAL 561 HG13 0.01 -0.01 -0.20 -0.04 0.97 0.73 3kz4B1 VAL 561 HG23 0.13 0.05 -0.22 -0.04 0.95 0.87 3kz4B1 THR 562 H -0.10 0.09 0.08 -0.55 8.28 7.80 3kz4B1 THR 562 HA -0.09 0.17 0.54 -0.75 4.39 4.25 3kz4B1 THR 562 HB -0.11 -0.03 -0.01 -0.04 4.32 4.13 3kz4B1 THR 562 HG23 -0.54 0.00 -0.01 -0.04 1.22 0.63 3kz4B1 MET 563 H 0.13 0.01 0.04 -0.55 8.47 8.11 3kz4B1 MET 563 HA 0.10 -0.08 0.41 -0.75 4.52 4.20 3kz4B1 MET 563 HB2 0.01 0.00 0.15 -0.04 2.15 2.27 3kz4B1 MET 563 HB3 -0.03 0.10 0.07 -0.04 2.03 2.14 3kz4B1 MET 563 HG2 0.12 -0.04 0.14 -0.04 2.63 2.82 3kz4B1 MET 563 HG3 0.05 0.01 0.08 -0.04 2.56 2.66 3kz4B1 MET 563 HE3 -0.23 -0.01 0.07 -0.04 2.10 1.89 3kz4B1 ASN 564 H 0.10 -0.06 0.30 -0.55 8.53 8.32 3kz4B1 ASN 564 HA 0.05 0.07 0.33 -0.75 4.76 4.46 3kz4B1 ASN 564 HB2 0.04 -0.11 0.17 -0.04 2.88 2.94 3kz4B1 ASN 564 HB3 0.03 -0.06 0.13 -0.04 2.79 2.84 3kz4B1 ASN 564 HD21 0.04 0.01 -0.01 -0.04 7.03 7.02 3kz4B1 ASN 564 HD22 0.04 0.11 0.09 -0.04 7.74 7.95 3kz4B1 MET 565 H 0.06 0.17 0.14 -0.55 8.47 8.29 3kz4B1 MET 565 HA 0.19 0.03 0.69 -0.75 4.52 4.68 3kz4B1 MET 565 HB2 0.17 0.08 0.07 -0.04 2.15 2.43 3kz4B1 MET 565 HB3 0.12 0.17 -0.12 -0.04 2.03 2.16 3kz4B1 MET 565 HG2 0.09 -0.07 -0.07 -0.04 2.63 2.54 3kz4B1 MET 565 HG3 0.12 -0.04 0.33 -0.04 2.56 2.93 3kz4B1 MET 565 HE3 0.10 0.03 -0.13 -0.04 2.10 2.06 3kz4B1 GLN 566 H 0.07 0.04 0.10 -0.55 8.47 8.14 3kz4B1 GLN 566 HA 0.05 0.04 0.59 -0.75 4.36 4.28 3kz4B1 GLN 566 HB2 -0.13 0.01 -0.01 -0.04 2.15 1.97 3kz4B1 GLN 566 HB3 -0.02 0.02 0.11 -0.04 2.02 2.08 3kz4B1 GLN 566 HG2 -0.05 -0.02 0.03 -0.04 2.40 2.32 3kz4B1 GLN 566 HG3 -0.25 -0.02 0.07 -0.04 2.39 2.14 3kz4B1 GLN 566 HE21 0.13 -0.01 -0.01 -0.04 6.97 7.04 3kz4B1 GLN 566 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 3kz4B1 HIS 567 H 0.12 0.04 0.20 -0.55 8.41 8.23 3kz4B1 HIS 567 HA -0.02 0.24 0.67 -0.75 4.63 4.76 3kz4B1 HIS 567 HB2 0.10 0.03 0.14 -0.04 3.26 3.49 3kz4B1 HIS 567 HB3 0.01 -0.11 0.17 -0.04 3.20 3.23 3kz4B1 HIS 567 HD2 -0.03 -0.00 -0.05 -0.04 6.97 6.84 3kz4B1 HIS 567 HE1 -0.09 -0.10 -0.12 -0.04 7.75 7.40 3kz4B1 VAL 568 H -0.25 0.40 0.24 -0.55 8.24 8.08 3kz4B1 VAL 568 HA -0.07 0.16 0.93 -0.75 4.13 4.40 3kz4B1 VAL 568 HB -0.57 0.01 -0.14 -0.04 2.12 1.38 3kz4B1 VAL 568 HG13 -0.36 -0.03 -0.07 -0.04 0.97 0.47 3kz4B1 VAL 568 HG23 -1.08 0.07 -0.27 -0.04 0.95 -0.37 3kz4B1 GLN 569 H -0.07 0.12 0.05 -0.55 8.47 8.02 3kz4B1 GLN 569 HA 0.01 0.14 0.68 -0.75 4.36 4.44 3kz4B1 GLN 569 HB2 -0.03 -0.06 0.18 -0.04 2.15 2.20 3kz4B1 GLN 569 HB3 -0.02 0.04 0.08 -0.04 2.02 2.08 3kz4B1 GLN 569 HG2 -0.01 0.03 -0.07 -0.04 2.40 2.32 3kz4B1 GLN 569 HG3 -0.02 -0.06 0.02 -0.04 2.39 2.29 3kz4B1 GLN 569 HE21 0.07 -0.03 -0.15 -0.04 6.97 6.82 3kz4B1 GLN 569 HE22 0.14 0.08 -0.18 -0.04 7.69 7.69 3kz4B1 THR 570 H -0.03 0.30 0.02 -0.55 8.28 8.03 3kz4B1 THR 570 HA 0.06 -0.01 0.25 -0.75 4.39 3.93 3kz4B1 THR 570 HB -0.02 0.18 0.03 -0.04 4.32 4.47 3kz4B1 THR 570 HG23 0.08 -0.11 0.16 -0.04 1.22 1.30 3kz4B1 LEU 571 H 0.05 0.07 0.18 -0.55 8.37 8.11 3kz4B1 LEU 571 HA -0.02 0.19 0.72 -0.75 4.35 4.49 3kz4B1 LEU 571 HB2 0.02 0.02 -0.01 -0.04 1.64 1.63 3kz4B1 LEU 571 HB3 -0.01 -0.01 0.07 -0.04 1.64 1.65 3kz4B1 LEU 571 HG 0.06 -0.04 -0.06 -0.04 1.64 1.57 3kz4B1 LEU 571 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.77 3kz4B1 LEU 571 HD23 0.00 0.05 -0.19 -0.04 0.89 0.71 3kz4B1 THR 572 H 0.00 0.04 0.06 -0.55 8.28 7.83 3kz4B1 THR 572 HA -0.04 0.14 0.95 -0.75 4.39 4.68 3kz4B1 THR 572 HB -0.01 0.03 -0.01 -0.04 4.32 4.29 3kz4B1 THR 572 HG23 0.00 -0.01 -0.12 -0.04 1.22 1.05 3kz4B1 THR 573 H -0.03 0.02 0.04 -0.55 8.28 7.75 3kz4B1 THR 573 HA -0.09 0.42 0.58 -0.75 4.39 4.55 3kz4B1 THR 573 HB -0.01 -0.01 0.07 -0.04 4.32 4.34 3kz4B1 THR 573 HG23 -0.05 -0.59 -0.03 -0.04 1.22 0.51 3kz4B1 GLU 574 H -0.07 -0.07 -0.11 -0.55 8.60 7.81 3kz4B1 GLU 574 HA -0.06 0.01 0.35 -0.75 4.29 3.84 3kz4B1 GLU 574 HB2 -0.25 0.00 -0.24 -0.04 2.09 1.56 3kz4B1 GLU 574 HB3 -0.21 0.02 -0.00 -0.04 1.99 1.76 3kz4B1 GLU 574 HG2 -0.22 0.60 0.33 -0.04 2.34 3.01 3kz4B1 GLU 574 HG3 -0.64 -0.01 -0.02 -0.04 2.34 1.63 3kz4B1 LYS 575 H -0.00 0.13 0.08 -0.55 8.42 8.07 3kz4B1 LYS 575 HA 0.00 -0.01 0.34 -0.75 4.32 3.90 3kz4B1 LYS 575 HB2 0.02 0.06 0.10 -0.04 1.87 2.00 3kz4B1 LYS 575 HB3 0.02 -0.06 -0.06 -0.04 1.79 1.66 3kz4B1 LYS 575 HG2 0.03 -0.05 -0.08 -0.04 1.46 1.32 3kz4B1 LYS 575 HG3 0.03 0.05 0.01 -0.04 1.46 1.51 3kz4B1 LYS 575 HD2 0.02 0.06 -0.02 -0.04 1.69 1.70 3kz4B1 LYS 575 HD3 0.02 -0.07 -0.05 -0.04 1.68 1.54 3kz4B1 LYS 575 HE2 0.04 -0.04 -0.12 -0.04 2.99 2.83 3kz4B1 LYS 575 HE3 0.03 0.04 -0.04 -0.04 2.99 2.98 3kz4B1 LEU 576 H 0.02 0.07 0.16 -0.55 8.37 8.08 3kz4B1 LEU 576 HA 0.03 0.13 0.78 -0.75 4.35 4.53 3kz4B1 LEU 576 HB2 -0.02 0.16 -0.10 -0.04 1.64 1.65 3kz4B1 LEU 576 HB3 0.00 0.16 0.19 -0.04 1.64 1.96 3kz4B1 LEU 576 HG 0.06 -0.12 -0.14 -0.04 1.64 1.40 3kz4B1 LEU 576 HD13 0.06 -0.00 -0.22 -0.04 0.93 0.72 3kz4B1 LEU 576 HD23 0.01 0.04 -0.08 -0.04 0.89 0.82 3kz4B1 GLN 577 H 0.05 0.23 0.03 -0.55 8.47 8.22 3kz4B1 GLN 577 HA 0.06 0.07 0.40 -0.75 4.36 4.14 3kz4B1 GLN 577 HB2 0.05 -0.05 0.19 -0.04 2.15 2.30 3kz4B1 GLN 577 HB3 0.04 0.05 0.09 -0.04 2.02 2.16 3kz4B1 GLN 577 HG2 0.03 0.03 0.02 -0.04 2.40 2.45 3kz4B1 GLN 577 HG3 0.04 -0.01 0.02 -0.04 2.39 2.40 3kz4B1 GLN 577 HE21 0.03 0.04 0.00 -0.04 6.97 7.00 3kz4B1 GLN 577 HE22 0.03 0.03 0.00 -0.04 7.69 7.71 3kz4B1 LEU 578 H 0.11 0.22 0.10 -0.55 8.37 8.25 3kz4B1 LEU 578 HA 0.10 0.08 0.27 -0.75 4.35 4.05 3kz4B1 LEU 578 HB2 0.12 -0.06 0.00 -0.04 1.64 1.66 3kz4B1 LEU 578 HB3 0.11 0.22 0.14 -0.04 1.64 2.07 3kz4B1 LEU 578 HG 0.18 -0.12 0.05 -0.04 1.64 1.71 3kz4B1 LEU 578 HD13 0.18 0.05 -0.06 -0.04 0.93 1.06 3kz4B1 LEU 578 HD23 0.10 0.02 -0.01 -0.04 0.89 0.96 3kz4B1 THR 579 H 0.07 -0.11 -1.07 -0.55 8.28 6.61 3kz4B1 THR 579 HA 0.04 0.03 0.28 -0.75 4.39 3.99 3kz4B1 THR 579 HB 0.05 -0.14 0.09 -0.04 4.32 4.28 3kz4B1 THR 579 HG23 0.04 0.01 -0.08 -0.04 1.22 1.15 3kz4B1 SER 580 H 0.06 0.13 0.01 -0.55 8.46 8.10 3kz4B1 SER 580 HA 0.06 -0.04 0.25 -0.75 4.49 4.00 3kz4B1 SER 580 HB2 0.08 0.22 -0.13 -0.04 3.95 4.07 3kz4B1 SER 580 HB3 0.06 -0.11 0.17 -0.04 3.93 4.00 3kz4B1 VAL 581 H 0.10 0.22 -0.35 -0.55 8.24 7.66 3kz4B1 VAL 581 HA 0.17 0.05 0.24 -0.75 4.13 3.83 3kz4B1 VAL 581 HB 0.13 0.03 0.11 -0.04 2.12 2.35 3kz4B1 VAL 581 HG13 0.24 0.01 -0.16 -0.04 0.97 1.03 3kz4B1 VAL 581 HG23 0.10 0.04 -0.14 -0.04 0.95 0.90 3kz4B1 THR 582 H 0.10 0.56 -0.07 -0.55 8.28 8.32 3kz4B1 THR 582 HA 0.08 -0.07 0.28 -0.75 4.39 3.92 3kz4B1 THR 582 HB 0.03 0.12 0.08 -0.04 4.32 4.51 3kz4B1 THR 582 HG23 0.01 -0.05 -0.09 -0.04 1.22 1.05 3kz4B1 SER 583 H 0.05 0.39 -0.43 -0.55 8.46 7.92 3kz4B1 SER 583 HA 0.00 -0.06 0.29 -0.75 4.49 3.97 3kz4B1 SER 583 HB2 0.02 -0.15 -0.03 -0.04 3.95 3.74 3kz4B1 SER 583 HB3 0.03 0.03 0.04 -0.04 3.93 3.98 3kz4B1 LEU 584 H 0.07 0.45 0.05 -0.55 8.37 8.39 3kz4B1 LEU 584 HA 0.03 -0.07 0.27 -0.75 4.35 3.83 3kz4B1 LEU 584 HB2 0.12 -0.07 0.11 -0.04 1.64 1.76 3kz4B1 LEU 584 HB3 0.16 0.11 0.12 -0.04 1.64 1.99 3kz4B1 LEU 584 HG 0.07 -0.04 -0.03 -0.04 1.64 1.60 3kz4B1 LEU 584 HD13 0.27 0.03 -0.04 -0.04 0.93 1.14 3kz4B1 LEU 584 HD23 0.23 0.01 -0.18 -0.04 0.89 0.91 3kz4B1 CYS 585 H 0.06 0.46 -0.36 -0.55 8.50 8.10 3kz4B1 CYS 585 HA -0.17 -0.02 0.24 -0.75 4.58 3.88 3kz4B1 CYS 585 HB2 -0.04 0.11 0.20 -0.04 2.97 3.20 3kz4B1 CYS 585 HB3 -0.19 -0.05 0.06 -0.04 2.97 2.74 3kz4B1 MET 586 H -0.06 0.21 0.11 -0.55 8.47 8.19 3kz4B1 MET 586 HA -0.08 0.04 0.37 -0.75 4.52 4.09 3kz4B1 MET 586 HB2 -0.05 -0.06 0.15 -0.04 2.15 2.16 3kz4B1 MET 586 HB3 -0.06 0.01 0.12 -0.04 2.03 2.06 3kz4B1 MET 586 HG2 -0.04 0.18 0.11 -0.04 2.63 2.85 3kz4B1 MET 586 HG3 -0.03 0.01 -0.16 -0.04 2.56 2.33 3kz4B1 MET 586 HE3 -0.04 0.02 -0.04 -0.04 2.10 2.00 3kz4B1 LEU 587 H -0.03 0.54 -0.84 -0.55 8.37 7.48 3kz4B1 LEU 587 HA -0.03 0.07 0.84 -0.75 4.35 4.48 3kz4B1 LEU 587 HB2 -0.02 -0.11 -0.06 -0.04 1.64 1.41 3kz4B1 LEU 587 HB3 -0.01 0.21 -0.22 -0.04 1.64 1.57 3kz4B1 LEU 587 HG -0.01 -0.05 0.13 -0.04 1.64 1.66 3kz4B1 LEU 587 HD13 -0.01 0.05 0.09 -0.04 0.93 1.02 3kz4B1 LEU 587 HD23 0.00 -0.05 -0.16 -0.04 0.89 0.64 3kz4B1 ILE 588 H -0.05 0.42 -0.04 -0.55 8.25 8.03 3kz4B1 ILE 588 HA -0.04 0.09 1.17 -0.75 4.18 4.65 3kz4B1 ILE 588 HB -0.05 0.12 0.14 -0.04 1.89 2.05 3kz4B1 ILE 588 HG12 -0.04 0.04 -0.14 -0.04 1.49 1.32 3kz4B1 ILE 588 HG13 -0.07 -0.05 -0.03 -0.04 1.21 1.03 3kz4B1 ILE 588 HG23 -0.05 -0.04 -0.16 -0.04 0.93 0.65 3kz4B1 ILE 588 HD13 -0.07 -0.02 0.06 -0.04 0.88 0.81 3kz4B1 GLY 589 H -0.04 0.20 0.17 -0.55 8.43 8.22 3kz4B1 GLY 589 HA2 -0.03 0.24 0.85 -0.51 4.01 4.56 3kz4B1 GLY 589 HA3 -0.03 -0.05 0.35 -0.51 4.01 3.77 3kz4B1 ASN 590 H -0.02 0.10 0.10 -0.55 8.53 8.17 3kz4B1 ASN 590 HA -0.02 0.14 0.42 -0.75 4.76 4.54 3kz4B1 ASN 590 HB2 -0.02 0.02 0.17 -0.04 2.88 3.01 3kz4B1 ASN 590 HB3 -0.02 0.05 0.16 -0.04 2.79 2.95 3kz4B1 ASN 590 HD21 -0.02 -0.03 0.01 -0.04 7.03 6.95 3kz4B1 ASN 590 HD22 -0.02 0.01 0.04 -0.04 7.74 7.73 3kz4B1 ALA 591 H -0.03 0.44 -0.82 -0.55 8.40 7.44 3kz4B1 ALA 591 HA -0.03 -0.00 0.42 -0.75 4.34 3.98 3kz4B1 ALA 591 HB3 -0.05 0.03 0.06 -0.04 1.41 1.41 3kz4B1 THR 592 H -0.03 0.10 -0.05 -0.55 8.28 7.75 3kz4B1 THR 592 HA -0.02 0.08 0.52 -0.75 4.39 4.22 3kz4B1 THR 592 HB -0.03 -0.12 -0.08 -0.04 4.32 4.05 3kz4B1 THR 592 HG23 -0.03 0.02 -0.07 -0.04 1.22 1.10 3kz4B1 VAL 593 H -0.01 0.20 0.09 -0.55 8.24 7.97 3kz4B1 VAL 593 HA 0.01 0.20 1.02 -0.75 4.13 4.60 3kz4B1 VAL 593 HB 0.00 0.05 -0.07 -0.04 2.12 2.06 3kz4B1 VAL 593 HG13 0.02 0.08 0.09 -0.04 0.97 1.12 3kz4B1 VAL 593 HG23 -0.03 -0.01 -0.17 -0.04 0.95 0.70 3kz4B1 ILE 594 H 0.05 0.23 0.17 -0.55 8.25 8.15 3kz4B1 ILE 594 HA 0.15 0.15 0.66 -0.75 4.18 4.39 3kz4B1 ILE 594 HB 0.26 0.09 0.11 -0.04 1.89 2.30 3kz4B1 ILE 594 HG12 0.02 0.02 -0.15 -0.04 1.49 1.34 3kz4B1 ILE 594 HG13 0.03 -0.12 -0.13 -0.04 1.21 0.94 3kz4B1 ILE 594 HG23 0.18 -0.02 -0.26 -0.04 0.93 0.79 3kz4B1 ILE 594 HD13 0.03 0.03 -0.57 -0.04 0.88 0.33 3kz4B1 PRO 595 HA 0.08 0.08 0.62 -0.51 4.44 4.71 3kz4B1 PRO 595 HB2 0.14 0.01 0.10 -0.04 2.28 2.49 3kz4B1 PRO 595 HB3 0.05 0.07 0.06 -0.04 2.02 2.16 3kz4B1 PRO 595 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 3kz4B1 PRO 595 HG3 0.05 0.08 0.04 -0.04 2.03 2.16 3kz4B1 PRO 595 HD2 0.26 0.11 0.19 -0.04 3.68 4.20 3kz4B1 PRO 595 HD3 0.18 0.11 0.23 -0.04 3.65 4.12 3kz4B1 SER 596 H 0.07 0.15 0.25 -0.55 8.46 8.38 3kz4B1 SER 596 HA 0.05 0.12 0.38 -0.75 4.49 4.29 3kz4B1 SER 596 HB2 0.06 -0.11 0.11 -0.04 3.95 3.96 3kz4B1 SER 596 HB3 0.04 0.00 0.08 -0.04 3.93 4.01 3kz4B1 PRO 597 HA 0.36 0.11 0.38 -0.51 4.44 4.79 3kz4B1 PRO 597 HB2 0.18 -0.22 0.22 -0.04 2.28 2.41 3kz4B1 PRO 597 HB3 0.37 0.12 0.08 -0.04 2.02 2.55 3kz4B1 PRO 597 HG2 0.05 0.09 0.01 -0.04 2.03 2.14 3kz4B1 PRO 597 HG3 0.06 0.13 0.06 -0.04 2.03 2.25 3kz4B1 PRO 597 HD2 0.05 0.02 0.19 -0.04 3.68 3.90 3kz4B1 PRO 597 HD3 0.01 0.16 0.21 -0.04 3.65 4.00 3kz4B1 GLN 598 H 0.08 0.17 -0.01 -0.55 8.47 8.16 3kz4B1 GLN 598 HA -0.38 0.02 0.31 -0.75 4.36 3.57 3kz4B1 GLN 598 HB2 -0.02 -0.02 -0.01 -0.04 2.15 2.05 3kz4B1 GLN 598 HB3 -0.12 0.03 0.05 -0.04 2.02 1.94 3kz4B1 GLN 598 HG2 -0.18 0.05 0.09 -0.04 2.40 2.32 3kz4B1 GLN 598 HG3 -0.05 -0.04 0.15 -0.04 2.39 2.41 3kz4B1 GLN 598 HE21 -0.05 -0.02 0.04 -0.04 6.97 6.90 3kz4B1 GLN 598 HE22 -0.08 0.03 0.05 -0.04 7.69 7.64 3kz4B1 THR 599 H 0.12 0.00 -0.76 -0.55 8.28 7.09 3kz4B1 THR 599 HA 0.11 -0.01 0.37 -0.75 4.39 4.11 3kz4B1 THR 599 HB 0.11 0.22 0.16 -0.04 4.32 4.77 3kz4B1 THR 599 HG23 0.06 0.02 -0.00 -0.04 1.22 1.26 3kz4B1 LEU 600 H 0.20 0.51 0.08 -0.55 8.37 8.62 3kz4B1 LEU 600 HA 0.10 -0.02 0.33 -0.75 4.35 4.01 3kz4B1 LEU 600 HB2 0.07 0.10 0.17 -0.04 1.64 1.95 3kz4B1 LEU 600 HB3 -0.09 -0.04 -0.02 -0.04 1.64 1.45 3kz4B1 LEU 600 HG 0.04 -0.07 0.03 -0.04 1.64 1.59 3kz4B1 LEU 600 HD13 0.20 0.04 -0.13 -0.04 0.93 1.00 3kz4B1 LEU 600 HD23 -0.14 -0.01 -0.04 -0.04 0.89 0.66 3kz4B1 PHE 601 H 0.76 0.27 -0.20 -0.55 8.34 8.61 3kz4B1 PHE 601 HA 0.09 0.01 0.34 -0.75 4.62 4.31 3kz4B1 PHE 601 HB2 0.13 0.02 0.13 -0.04 3.15 3.38 3kz4B1 PHE 601 HB3 0.13 -0.06 -0.00 -0.04 3.06 3.09 3kz4B1 PHE 601 HD2 0.08 0.11 -0.13 -0.04 7.28 7.30 3kz4B1 PHE 601 HE2 0.06 -0.11 -0.26 -0.04 7.38 7.03 3kz4B1 PHE 601 HZ 0.05 0.06 -0.10 -0.04 7.32 7.29 3kz4B1 HIS 602 H 0.42 0.45 -0.01 -0.55 8.41 8.73 3kz4B1 HIS 602 HA 0.14 -0.08 0.38 -0.75 4.63 4.32 3kz4B1 HIS 602 HB2 0.10 0.06 0.21 -0.04 3.26 3.60 3kz4B1 HIS 602 HB3 0.13 0.16 0.13 -0.04 3.20 3.58 3kz4B1 HIS 602 HD2 0.06 0.04 -0.05 -0.04 6.97 6.98 3kz4B1 HIS 602 HE1 0.01 0.02 0.05 -0.04 7.75 7.78 3kz4B1 TYR 603 H 0.34 0.45 -0.46 -0.55 8.29 8.06 3kz4B1 TYR 603 HA -0.03 -0.08 0.40 -0.75 4.56 4.10 3kz4B1 TYR 603 HB2 0.07 -0.05 0.09 -0.04 3.06 3.12 3kz4B1 TYR 603 HB3 0.06 0.14 0.21 -0.04 2.98 3.36 3kz4B1 TYR 603 HD2 0.00 0.02 -0.04 -0.04 7.15 7.09 3kz4B1 TYR 603 HE2 -0.03 0.02 -0.19 -0.04 6.85 6.61 3kz4B1 TYR 604 H 0.29 0.41 0.20 -0.55 8.29 8.63 3kz4B1 TYR 604 HA -0.12 0.14 0.49 -0.75 4.56 4.32 3kz4B1 TYR 604 HB2 -0.01 -0.00 0.23 -0.04 3.06 3.23 3kz4B1 TYR 604 HB3 0.03 -0.15 0.26 -0.04 2.98 3.08 3kz4B1 TYR 604 HD2 -0.06 -0.01 0.04 -0.04 7.15 7.08 3kz4B1 TYR 604 HE2 -0.84 0.00 0.00 -0.04 6.85 5.98 3kz4B1 ASN 605 H 0.25 0.37 -0.03 -0.55 8.53 8.58 3kz4B1 ASN 605 HA 0.07 -0.08 0.32 -0.75 4.76 4.31 3kz4B1 ASN 605 HB2 0.09 0.16 0.08 -0.04 2.88 3.17 3kz4B1 ASN 605 HB3 0.03 0.00 -0.00 -0.04 2.79 2.78 3kz4B1 ASN 605 HD21 0.20 0.03 0.04 -0.04 7.03 7.27 3kz4B1 ASN 605 HD22 0.15 -0.02 0.10 -0.04 7.74 7.93 3kz4B1 VAL 606 H -0.13 0.54 -0.15 -0.55 8.24 7.95 3kz4B1 VAL 606 HA -0.10 0.00 0.44 -0.75 4.13 3.71 3kz4B1 VAL 606 HB -0.20 -0.10 0.05 -0.04 2.12 1.82 3kz4B1 VAL 606 HG13 -0.29 0.05 0.06 -0.04 0.97 0.75 3kz4B1 VAL 606 HG23 -0.25 -0.07 0.27 -0.04 0.95 0.85 3kz4B1 ASN 607 H -0.28 0.42 0.20 -0.55 8.53 8.32 3kz4B1 ASN 607 HA -0.08 -0.09 0.39 -0.75 4.76 4.24 3kz4B1 ASN 607 HB2 -0.27 0.27 0.30 -0.04 2.88 3.13 3kz4B1 ASN 607 HB3 -0.10 -0.24 0.14 -0.04 2.79 2.54 3kz4B1 ASN 607 HD21 -0.77 -0.06 0.06 -0.04 7.03 6.22 3kz4B1 ASN 607 HD22 -0.78 0.25 0.12 -0.04 7.74 7.30 3kz4B1 VAL 608 H -0.21 0.65 -0.40 -0.55 8.24 7.73 3kz4B1 VAL 608 HA -0.21 -0.11 0.33 -0.75 4.13 3.39 3kz4B1 VAL 608 HB -0.09 0.42 0.30 -0.04 2.12 2.72 3kz4B1 VAL 608 HG13 -0.06 -0.04 -0.07 -0.04 0.97 0.76 3kz4B1 VAL 608 HG23 -0.49 0.08 -0.21 -0.04 0.95 0.30 3kz4B1 ASN 609 H -0.02 0.58 0.24 -0.55 8.53 8.78 3kz4B1 ASN 609 HA 0.02 -0.11 0.42 -0.75 4.76 4.34 3kz4B1 ASN 609 HB2 0.03 0.01 0.29 -0.04 2.88 3.16 3kz4B1 ASN 609 HB3 0.03 -0.08 0.06 -0.04 2.79 2.76 3kz4B1 ASN 609 HD21 0.03 -0.06 0.08 -0.04 7.03 7.04 3kz4B1 ASN 609 HD22 0.02 -0.19 0.08 -0.04 7.74 7.62 3kz4B1 PHE 610 H 0.15 0.39 -0.03 -0.55 8.34 8.29 3kz4B1 PHE 610 HA -0.05 -0.04 0.41 -0.75 4.62 4.18 3kz4B1 PHE 610 HB2 -0.11 -0.01 0.08 -0.04 3.15 3.07 3kz4B1 PHE 610 HB3 -0.09 0.21 0.18 -0.04 3.06 3.32 3kz4B1 PHE 610 HD2 -0.14 0.02 0.08 -0.04 7.28 7.20 3kz4B1 PHE 610 HE2 -0.27 0.05 0.06 -0.04 7.38 7.19 3kz4B1 PHE 610 HZ -0.32 -0.05 0.03 -0.04 7.32 6.94 3kz4B1 HIS 611 H 0.19 0.84 0.04 -0.55 8.41 8.94 3kz4B1 HIS 611 HA -0.12 -0.14 0.50 -0.75 4.63 4.11 3kz4B1 HIS 611 HB2 -0.05 0.31 0.32 -0.04 3.26 3.80 3kz4B1 HIS 611 HB3 -0.05 0.00 0.25 -0.04 3.20 3.36 3kz4B1 HIS 611 HD2 0.00 0.04 -0.05 -0.04 6.97 6.92 3kz4B1 HIS 611 HE1 -0.02 0.04 -0.57 -0.04 7.75 7.16 3kz4B1 SER 612 H 0.08 0.55 0.19 -0.55 8.46 8.74 3kz4B1 SER 612 HA 0.04 0.09 0.50 -0.75 4.49 4.37 3kz4B1 SER 612 HB2 0.01 -0.00 0.19 -0.04 3.95 4.11 3kz4B1 SER 612 HB3 0.01 0.06 0.23 -0.04 3.93 4.19 3kz4B1 ASN 613 H -0.03 0.65 -0.27 -0.55 8.53 8.33 3kz4B1 ASN 613 HA -0.04 -0.08 0.44 -0.75 4.76 4.32 3kz4B1 ASN 613 HB2 -0.02 -0.04 0.07 -0.04 2.88 2.84 3kz4B1 ASN 613 HB3 -0.15 0.13 0.21 -0.04 2.79 2.94 3kz4B1 ASN 613 HD21 -0.15 0.21 -0.16 -0.04 7.03 6.88 3kz4B1 ASN 613 HD22 -0.15 -0.02 0.01 -0.04 7.74 7.55 3kz4B1 TYR 614 H -0.19 0.81 0.26 -0.55 8.29 8.62 3kz4B1 TYR 614 HA -0.24 -0.08 0.43 -0.75 4.56 3.91 3kz4B1 TYR 614 HB2 -0.60 -0.02 0.19 -0.04 3.06 2.60 3kz4B1 TYR 614 HB3 -0.38 0.15 0.35 -0.04 2.98 3.07 3kz4B1 TYR 614 HD2 -0.19 0.01 0.02 -0.04 7.15 6.94 3kz4B1 TYR 614 HE2 -0.00 -0.03 -0.03 -0.04 6.85 6.75 3kz4B1 ASN 615 H -0.00 0.58 0.02 -0.55 8.53 8.57 3kz4B1 ASN 615 HA -0.29 -0.08 0.32 -0.75 4.76 3.95 3kz4B1 ASN 615 HB2 0.02 0.23 0.10 -0.04 2.88 3.18 3kz4B1 ASN 615 HB3 -0.03 -0.13 -0.04 -0.04 2.79 2.55 3kz4B1 ASN 615 HD21 0.02 0.30 -0.04 -0.04 7.03 7.28 3kz4B1 ASN 615 HD22 -0.11 -0.12 0.00 -0.04 7.74 7.47 3kz4B1 GLU 616 H -0.03 0.91 -0.04 -0.55 8.60 8.89 3kz4B1 GLU 616 HA -0.03 -0.14 0.44 -0.75 4.29 3.80 3kz4B1 GLU 616 HB2 -0.02 0.28 0.23 -0.04 2.09 2.55 3kz4B1 GLU 616 HB3 -0.02 0.00 0.23 -0.04 1.99 2.16 3kz4B1 GLU 616 HG2 -0.02 0.03 0.01 -0.04 2.34 2.32 3kz4B1 GLU 616 HG3 -0.02 -0.14 -0.00 -0.04 2.34 2.13 3kz4B1 ARG 617 H -0.02 0.87 0.16 -0.55 8.46 8.92 3kz4B1 ARG 617 HA 0.07 -0.08 0.39 -0.75 4.34 3.96 3kz4B1 ARG 617 HB2 0.05 0.10 0.11 -0.04 1.90 2.12 3kz4B1 ARG 617 HB3 0.14 -0.12 0.06 -0.04 1.80 1.84 3kz4B1 ARG 617 HG2 -0.07 0.37 0.13 -0.04 1.67 2.06 3kz4B1 ARG 617 HG3 -0.17 -0.01 -0.07 -0.04 1.67 1.38 3kz4B1 ARG 617 HD2 -0.06 -0.03 0.01 -0.04 3.22 3.11 3kz4B1 ARG 617 HD3 0.00 -0.11 0.04 -0.04 3.22 3.12 3kz4B1 ILE 618 H 0.04 0.77 -0.29 -0.55 8.25 8.23 3kz4B1 ILE 618 HA -0.13 -0.09 0.37 -0.75 4.18 3.57 3kz4B1 ILE 618 HB -0.17 0.52 0.29 -0.04 1.89 2.50 3kz4B1 ILE 618 HG12 -0.37 0.62 -0.03 -0.04 1.49 1.68 3kz4B1 ILE 618 HG13 -0.72 -0.08 -0.10 -0.04 1.21 0.27 3kz4B1 ILE 618 HG23 -0.18 -0.06 -0.14 -0.04 0.93 0.51 3kz4B1 ILE 618 HD13 -0.15 -0.05 -0.02 -0.04 0.88 0.62 3kz4B1 ASN 619 H -0.06 0.62 0.07 -0.55 8.53 8.62 3kz4B1 ASN 619 HA -0.06 -0.12 0.45 -0.75 4.76 4.28 3kz4B1 ASN 619 HB2 -0.03 0.25 0.25 -0.04 2.88 3.31 3kz4B1 ASN 619 HB3 -0.03 -0.16 0.08 -0.04 2.79 2.63 3kz4B1 ASN 619 HD21 -0.03 -0.08 -0.03 -0.04 7.03 6.85 3kz4B1 ASN 619 HD22 -0.03 0.09 0.03 -0.04 7.74 7.79 3kz4B1 ASP 620 H -0.01 0.69 -0.01 -0.55 8.40 8.51 3kz4B1 ASP 620 HA -0.03 -0.07 0.34 -0.75 4.63 4.12 3kz4B1 ASP 620 HB2 0.04 0.12 0.20 -0.04 2.71 3.03 3kz4B1 ASP 620 HB3 0.01 -0.08 -0.02 -0.04 2.70 2.57 3kz4B1 ALA 621 H -0.02 1.09 -0.14 -0.55 8.40 8.79 3kz4B1 ALA 621 HA -0.07 -0.10 0.38 -0.75 4.34 3.80 3kz4B1 ALA 621 HB3 -0.33 0.01 0.13 -0.04 1.41 1.18 3kz4B1 VAL 622 H -0.14 0.74 0.17 -0.55 8.24 8.46 3kz4B1 VAL 622 HA -0.11 -0.06 0.31 -0.75 4.13 3.51 3kz4B1 VAL 622 HB -0.07 -0.08 0.21 -0.04 2.12 2.14 3kz4B1 VAL 622 HG13 -0.07 0.02 -0.06 -0.04 0.97 0.82 3kz4B1 VAL 622 HG23 -0.12 0.11 0.05 -0.04 0.95 0.95 3kz4B1 ALA 623 H -0.04 0.52 -0.05 -0.55 8.40 8.29 3kz4B1 ALA 623 HA -0.02 -0.09 0.30 -0.75 4.34 3.78 3kz4B1 ALA 623 HB3 0.11 0.01 0.04 -0.04 1.41 1.53 3kz4B1 ILE 624 H -0.01 0.54 -0.23 -0.55 8.25 8.00 3kz4B1 ILE 624 HA -0.02 -0.06 0.41 -0.75 4.18 3.76 3kz4B1 ILE 624 HB -0.04 0.16 0.29 -0.04 1.89 2.25 3kz4B1 ILE 624 HG12 0.06 -0.12 0.05 -0.04 1.49 1.44 3kz4B1 ILE 624 HG13 0.02 0.44 0.21 -0.04 1.21 1.83 3kz4B1 ILE 624 HG23 -0.03 -0.05 -0.07 -0.04 0.93 0.74 3kz4B1 ILE 624 HD13 0.01 -0.05 0.00 -0.04 0.88 0.80 3kz4B1 ILE 625 H -0.09 0.42 0.09 -0.55 8.25 8.12 3kz4B1 ILE 625 HA -0.09 -0.10 0.26 -0.75 4.18 3.51 3kz4B1 ILE 625 HB -0.09 0.06 0.03 -0.04 1.89 1.85 3kz4B1 ILE 625 HG12 -0.09 -0.10 0.06 -0.04 1.49 1.32 3kz4B1 ILE 625 HG13 -0.10 0.29 0.06 -0.04 1.21 1.42 3kz4B1 ILE 625 HG23 -0.07 -0.03 -0.04 -0.04 0.93 0.75 3kz4B1 ILE 625 HD13 -0.13 -0.02 -0.09 -0.04 0.88 0.59 3kz4B1 THR 626 H -0.13 0.61 -0.20 -0.55 8.28 8.01 3kz4B1 THR 626 HA -0.11 -0.02 0.40 -0.75 4.39 3.91 3kz4B1 THR 626 HB -0.20 0.10 0.05 -0.04 4.32 4.23 3kz4B1 THR 626 HG23 -0.11 -0.03 -0.10 -0.04 1.22 0.94 3kz4B1 ALA 627 H -0.36 0.65 0.01 -0.55 8.40 8.14 3kz4B1 ALA 627 HA -0.87 -0.04 0.40 -0.75 4.34 3.07 3kz4B1 ALA 627 HB3 -0.65 0.01 0.15 -0.04 1.41 0.89 3kz4B1 ALA 628 H -0.18 0.73 -0.17 -0.55 8.40 8.23 3kz4B1 ALA 628 HA -0.10 -0.10 0.17 -0.75 4.34 3.55 3kz4B1 ALA 628 HB3 -0.07 0.07 -0.01 -0.04 1.41 1.36 3kz4B1 ASN 629 H -0.11 0.48 -0.57 -0.55 8.53 7.78 3kz4B1 ASN 629 HA -0.02 -0.00 0.65 -0.75 4.76 4.63 3kz4B1 ASN 629 HB2 -0.05 0.18 0.18 -0.04 2.88 3.15 3kz4B1 ASN 629 HB3 -0.02 -0.08 0.02 -0.04 2.79 2.67 3kz4B1 ASN 629 HD21 -0.02 -0.07 -0.06 -0.04 7.03 6.85 3kz4B1 ASN 629 HD22 -0.04 0.10 -0.05 -0.04 7.74 7.71 3kz4B1 ARG 630 H -0.06 0.47 0.08 -0.55 8.46 8.41 3kz4B1 ARG 630 HA 0.01 0.01 0.75 -0.75 4.34 4.36 3kz4B1 ARG 630 HB2 0.05 -0.02 0.12 -0.04 1.90 2.02 3kz4B1 ARG 630 HB3 0.17 0.05 0.25 -0.04 1.80 2.24 3kz4B1 ARG 630 HG2 0.06 -0.02 0.04 -0.04 1.67 1.71 3kz4B1 ARG 630 HG3 0.06 -0.01 -0.02 -0.04 1.67 1.66 3kz4B1 ARG 630 HD2 0.02 0.02 0.07 -0.04 3.22 3.28 3kz4B1 ARG 630 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 3kz4B1 LEU 631 H -0.04 -0.67 0.18 -0.55 8.37 7.29 3kz4B1 LEU 631 HA -0.06 -0.00 0.36 -0.75 4.35 3.89 3kz4B1 LEU 631 HB2 -0.09 0.08 -0.32 -0.04 1.64 1.27 3kz4B1 LEU 631 HB3 -0.11 -0.12 -0.00 -0.04 1.64 1.37 3kz4B1 LEU 631 HG -0.04 0.49 -0.34 -0.04 1.64 1.71 3kz4B1 LEU 631 HD13 -0.11 -0.06 -0.30 -0.04 0.93 0.42 3kz4B1 LEU 631 HD23 0.01 -0.06 0.13 -0.04 0.89 0.92 3kz4B1 ASN 632 H -0.04 0.01 0.30 -0.55 8.53 8.25 3kz4B1 ASN 632 HA -0.04 0.12 0.46 -0.75 4.76 4.55 3kz4B1 ASN 632 HB2 -0.09 0.09 -0.30 -0.04 2.88 2.54 3kz4B1 ASN 632 HB3 -0.28 -0.05 0.26 -0.04 2.79 2.68 3kz4B1 ASN 632 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 3kz4B1 ASN 632 HD22 -0.01 -0.01 -0.15 -0.04 7.74 7.53 3kz4B1 LEU 633 H -0.10 0.22 -0.65 -0.55 8.37 7.29 3kz4B1 LEU 633 HA -0.00 0.03 0.36 -0.75 4.35 3.98 3kz4B1 LEU 633 HB2 -0.14 0.03 -0.01 -0.04 1.64 1.48 3kz4B1 LEU 633 HB3 -0.05 0.07 0.13 -0.04 1.64 1.74 3kz4B1 LEU 633 HG 0.00 -0.01 -0.02 -0.04 1.64 1.57 3kz4B1 LEU 633 HD13 -0.14 -0.01 -0.02 -0.04 0.93 0.72 3kz4B1 LEU 633 HD23 0.03 -0.03 0.06 -0.04 0.89 0.92 3kz4B1 TYR 634 H -0.45 0.96 -0.20 -0.55 8.29 8.05 3kz4B1 TYR 634 HA 0.04 0.01 0.30 -0.75 4.56 4.16 3kz4B1 TYR 634 HB2 0.01 -0.04 0.14 -0.04 3.06 3.13 3kz4B1 TYR 634 HB3 0.03 -0.03 0.11 -0.04 2.98 3.04 3kz4B1 TYR 634 HD2 -0.02 -0.05 0.13 -0.04 7.15 7.17 3kz4B1 TYR 634 HE2 -0.27 -0.08 0.06 -0.04 6.85 6.52 3kz4B1 GLN 635 H 0.11 0.44 0.32 -0.55 8.47 8.79 3kz4B1 GLN 635 HA 0.12 0.02 0.52 -0.75 4.36 4.27 3kz4B1 GLN 635 HB2 0.12 -0.03 0.13 -0.04 2.15 2.32 3kz4B1 GLN 635 HB3 0.11 -0.10 0.10 -0.04 2.02 2.09 3kz4B1 GLN 635 HG2 0.23 0.40 0.01 -0.04 2.40 3.00 3kz4B1 GLN 635 HG3 0.33 -0.05 -0.59 -0.04 2.39 2.04 3kz4B1 GLN 635 HE21 0.19 -0.04 -0.03 -0.04 6.97 7.05 3kz4B1 GLN 635 HE22 0.17 -0.01 -0.03 -0.04 7.69 7.78 3kz4B1 LYS 636 H 0.06 0.11 0.16 -0.55 8.42 8.20 3kz4B1 LYS 636 HA 0.01 -0.05 0.48 -0.75 4.32 4.02 3kz4B1 LYS 636 HB2 0.00 0.10 -0.08 -0.04 1.87 1.85 3kz4B1 LYS 636 HB3 0.01 -0.10 0.10 -0.04 1.79 1.75 3kz4B1 LYS 636 HG2 0.04 -0.01 0.07 -0.04 1.46 1.52 3kz4B1 LYS 636 HG3 0.04 0.04 0.12 -0.04 1.46 1.62 3kz4B1 LYS 636 HD2 0.01 0.05 -0.02 -0.04 1.69 1.69 3kz4B1 LYS 636 HD3 0.02 -0.04 0.00 -0.04 1.68 1.62 3kz4B1 LYS 636 HE2 0.04 -0.02 0.00 -0.04 2.99 2.97 3kz4B1 LYS 636 HE3 0.03 0.02 -0.00 -0.04 2.99 3.01 3kz4B1 LYS 637 H -0.04 0.07 -0.10 -0.55 8.42 7.80 3kz4B1 LYS 637 HA -0.04 0.05 0.30 -0.75 4.32 3.88 3kz4B1 LYS 637 HB2 -0.01 0.13 0.21 -0.04 1.87 2.16 3kz4B1 LYS 637 HB3 -0.00 0.01 -0.50 -0.04 1.79 1.26 3kz4B1 LYS 637 HG2 -0.05 -0.05 -0.46 -0.04 1.46 0.86 3kz4B1 LYS 637 HG3 -0.03 0.03 -0.06 -0.04 1.46 1.36 3kz4B1 LYS 637 HD2 0.02 0.03 -0.10 -0.04 1.69 1.60 3kz4B1 LYS 637 HD3 0.02 -0.01 -0.14 -0.04 1.68 1.51 3kz4B1 LYS 637 HE2 -0.00 -0.05 -0.13 -0.04 2.99 2.77 3kz4B1 LYS 637 HE3 0.00 0.04 -0.08 -0.04 2.99 2.90 3kz4B1 MET 638 H -0.06 0.18 -0.05 -0.55 8.47 7.99 3kz4B1 MET 638 HA -0.32 0.18 0.43 -0.75 4.52 4.05 3kz4B1 MET 638 HB2 -0.14 -0.15 0.21 -0.04 2.15 2.02 3kz4B1 MET 638 HB3 -0.50 0.05 0.17 -0.04 2.03 1.71 3kz4B1 MET 638 HG2 -0.04 0.02 0.02 -0.04 2.63 2.59 3kz4B1 MET 638 HG3 0.01 0.06 0.07 -0.04 2.56 2.65 3kz4B1 MET 638 HE3 0.03 0.02 -0.08 -0.04 2.10 2.03 3kz4B1 LYS 639 H -0.24 0.15 0.10 -0.55 8.42 7.87 3kz4B1 LYS 639 HA -0.10 0.07 0.29 -0.75 4.32 3.83 3kz4B1 LYS 639 HB2 -0.01 -0.09 0.18 -0.04 1.87 1.91 3kz4B1 LYS 639 HB3 0.00 0.06 0.05 -0.04 1.79 1.86 3kz4B1 LYS 639 HG2 0.04 0.03 0.07 -0.04 1.46 1.56 3kz4B1 LYS 639 HG3 -0.05 -0.04 0.14 -0.04 1.46 1.48 3kz4B1 LYS 639 HD2 0.06 0.00 0.06 -0.04 1.69 1.77 3kz4B1 LYS 639 HD3 0.07 0.04 0.04 -0.04 1.68 1.79 3kz4B1 LYS 639 HE2 0.22 0.00 0.05 -0.04 2.99 3.23 3kz4B1 LYS 639 HE3 0.27 -0.01 0.06 -0.04 2.99 3.27 3kz4B1 ALA 640 H -0.02 0.08 -0.06 -0.55 8.40 7.85 3kz4B1 ALA 640 HA 0.01 0.04 0.30 -0.75 4.34 3.94 3kz4B1 ALA 640 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41 3kz4B1 ILE 641 H -0.03 0.12 -0.02 -0.55 8.25 7.77 3kz4B1 ILE 641 HA 0.01 0.03 0.44 -0.75 4.18 3.90 3kz4B1 ILE 641 HB -0.06 0.06 0.00 -0.04 1.89 1.85 3kz4B1 ILE 641 HG12 -0.03 -0.18 0.04 -0.04 1.49 1.28 3kz4B1 ILE 641 HG13 -0.06 0.27 0.03 -0.04 1.21 1.41 3kz4B1 ILE 641 HG23 -0.03 0.00 0.04 -0.04 0.93 0.91 3kz4B1 ILE 641 HD13 -0.07 -0.03 0.06 -0.04 0.88 0.80 3kz4B1 VAL 642 H -0.03 0.42 0.12 -0.55 8.24 8.20 3kz4B1 VAL 642 HA 0.05 0.04 0.37 -0.75 4.13 3.83 3kz4B1 VAL 642 HB 0.01 -0.15 0.05 -0.04 2.12 1.99 3kz4B1 VAL 642 HG13 0.05 -0.02 -0.05 -0.04 0.97 0.92 3kz4B1 VAL 642 HG23 -0.09 0.08 0.01 -0.04 0.95 0.91 3kz4B1 GLU 643 H 0.03 0.21 -0.41 -0.55 8.60 7.89 3kz4B1 GLU 643 HA 0.06 -0.03 0.29 -0.75 4.29 3.85 3kz4B1 GLU 643 HB2 0.03 0.18 0.04 -0.04 2.09 2.31 3kz4B1 GLU 643 HB3 0.04 0.01 -0.04 -0.04 1.99 1.96 3kz4B1 GLU 643 HG2 0.04 -0.03 -0.03 -0.04 2.34 2.28 3kz4B1 GLU 643 HG3 0.02 -0.11 -0.19 -0.04 2.34 2.02 3kz4B1 ASP 644 H 0.05 0.32 -0.08 -0.55 8.40 8.15 3kz4B1 ASP 644 HA 0.04 -0.04 0.33 -0.75 4.63 4.21 3kz4B1 ASP 644 HB2 0.06 0.12 0.14 -0.04 2.71 3.00 3kz4B1 ASP 644 HB3 0.04 0.01 -0.01 -0.04 2.70 2.70 3kz4B1 PHE 645 H 0.20 0.56 -0.19 -0.55 8.34 8.36 3kz4B1 PHE 645 HA -0.01 -0.01 0.34 -0.75 4.62 4.19 3kz4B1 PHE 645 HB2 -0.01 0.02 0.09 -0.04 3.15 3.20 3kz4B1 PHE 645 HB3 0.01 0.17 0.27 -0.04 3.06 3.47 3kz4B1 PHE 645 HD2 0.00 -0.03 -0.05 -0.04 7.28 7.17 3kz4B1 PHE 645 HE2 0.00 -0.06 -0.29 -0.04 7.38 6.99 3kz4B1 PHE 645 HZ -0.03 0.03 -0.05 -0.04 7.32 7.23 3kz4B1 LEU 646 H 0.19 0.45 0.04 -0.55 8.37 8.51 3kz4B1 LEU 646 HA -0.03 0.00 0.36 -0.75 4.35 3.93 3kz4B1 LEU 646 HB2 0.12 -0.01 0.05 -0.04 1.64 1.77 3kz4B1 LEU 646 HB3 0.15 -0.05 0.05 -0.04 1.64 1.76 3kz4B1 LEU 646 HG 0.17 0.55 0.17 -0.04 1.64 2.49 3kz4B1 LEU 646 HD13 0.04 -0.07 -0.09 -0.04 0.93 0.78 3kz4B1 LEU 646 HD23 0.33 -0.05 -0.00 -0.04 0.89 1.13 3kz4B1 LYS 647 H 0.04 0.46 -0.13 -0.55 8.42 8.24 3kz4B1 LYS 647 HA 0.06 0.03 0.43 -0.75 4.32 4.09 3kz4B1 LYS 647 HB2 0.01 0.18 0.21 -0.04 1.87 2.22 3kz4B1 LYS 647 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.70 3kz4B1 LYS 647 HG2 0.06 -0.03 0.03 -0.04 1.46 1.49 3kz4B1 LYS 647 HG3 0.06 -0.02 0.00 -0.04 1.46 1.46 3kz4B1 LYS 647 HD2 0.03 -0.02 -0.07 -0.04 1.69 1.58 3kz4B1 LYS 647 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 3kz4B1 LYS 647 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.96 3kz4B1 LYS 647 HE3 0.04 -0.06 -0.06 -0.04 2.99 2.87 3kz4B1 ARG 648 H -0.10 0.60 0.01 -0.55 8.46 8.42 3kz4B1 ARG 648 HA -0.29 -0.03 0.40 -0.75 4.34 3.66 3kz4B1 ARG 648 HB2 -0.16 0.17 0.12 -0.04 1.90 1.99 3kz4B1 ARG 648 HB3 -0.15 -0.04 0.08 -0.04 1.80 1.64 3kz4B1 ARG 648 HG2 -0.09 -0.06 0.06 -0.04 1.67 1.54 3kz4B1 ARG 648 HG3 -0.06 0.06 0.09 -0.04 1.67 1.72 3kz4B1 ARG 648 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.16 3kz4B1 ARG 648 HD3 -0.04 -0.00 0.01 -0.04 3.22 3.14 3kz4B1 LEU 649 H -0.21 0.39 -0.51 -0.55 8.37 7.49 3kz4B1 LEU 649 HA -0.20 0.02 0.52 -0.75 4.35 3.94 3kz4B1 LEU 649 HB2 -0.09 0.29 0.07 -0.04 1.64 1.87 3kz4B1 LEU 649 HB3 -0.20 -0.13 0.06 -0.04 1.64 1.33 3kz4B1 LEU 649 HG -0.57 0.21 -0.04 -0.04 1.64 1.20 3kz4B1 LEU 649 HD13 -0.43 -0.08 -0.07 -0.04 0.93 0.31 3kz4B1 LEU 649 HD23 -0.30 -0.01 -0.03 -0.04 0.89 0.50 3kz4B1 HIS 650 H -0.24 0.62 -0.29 -0.55 8.41 7.96 3kz4B1 HIS 650 HA -0.07 0.02 0.37 -0.75 4.63 4.20 3kz4B1 HIS 650 HB2 -0.11 0.21 0.09 -0.04 3.26 3.40 3kz4B1 HIS 650 HB3 -0.20 -0.09 0.19 -0.04 3.20 3.05 3kz4B1 HIS 650 HD2 -0.04 0.01 -0.02 -0.04 6.97 6.87 3kz4B1 HIS 650 HE1 -0.03 -0.10 -0.00 -0.04 7.75 7.58 3kz4B1 ILE 651 H -0.11 0.20 0.27 -0.55 8.25 8.05 3kz4B1 ILE 651 HA -0.32 -0.06 0.41 -0.75 4.18 3.45 3kz4B1 ILE 651 HB -0.33 0.04 0.13 -0.04 1.89 1.69 3kz4B1 ILE 651 HG12 -0.51 0.01 -0.37 -0.04 1.49 0.58 3kz4B1 ILE 651 HG13 -0.28 -0.05 0.05 -0.04 1.21 0.88 3kz4B1 ILE 651 HG23 -1.31 0.02 -0.20 -0.04 0.93 -0.60 3kz4B1 ILE 651 HD13 -0.31 0.00 -0.10 -0.04 0.88 0.44 3kz4B1 PHE 652 H -0.47 0.25 0.21 -0.55 8.34 7.78 3kz4B1 PHE 652 HA 0.31 0.19 1.29 -0.75 4.62 5.66 3kz4B1 PHE 652 HB2 0.10 -0.20 -0.08 -0.04 3.15 2.92 3kz4B1 PHE 652 HB3 0.10 0.60 0.21 -0.04 3.06 3.93 3kz4B1 PHE 652 HD2 0.04 0.03 -0.01 -0.04 7.28 7.30 3kz4B1 PHE 652 HE2 -0.05 0.01 -0.03 -0.04 7.38 7.27 3kz4B1 PHE 652 HZ -0.05 -0.01 -0.04 -0.04 7.32 7.19 3kz4B1 ASP 653 H 0.28 0.18 -0.12 -0.55 8.40 8.20 3kz4B1 ASP 653 HA 0.17 0.19 0.53 -0.75 4.63 4.77 3kz4B1 ASP 653 HB2 -0.26 -0.03 0.03 -0.04 2.71 2.42 3kz4B1 ASP 653 HB3 -0.67 0.01 -0.04 -0.04 2.70 1.96 3kz4B1 VAL 654 H 0.18 0.42 -0.38 -0.55 8.24 7.91 3kz4B1 VAL 654 HA 0.03 0.03 0.17 -0.75 4.13 3.61 3kz4B1 VAL 654 HB 0.04 -0.07 -0.02 -0.04 2.12 2.04 3kz4B1 VAL 654 HG13 0.04 0.01 0.00 -0.04 0.97 0.98 3kz4B1 VAL 654 HG23 0.09 0.04 -0.00 -0.04 0.95 1.04 3kz4B1 ALA 655 H 0.03 0.05 0.08 -0.55 8.40 8.01 3kz4B1 ALA 655 HA 0.02 -0.05 0.42 -0.75 4.34 3.98 3kz4B1 ALA 655 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 3kz4B1 ARG 656 H 0.00 0.23 0.14 -0.55 8.46 8.28 3kz4B1 ARG 656 HA 0.00 0.04 0.40 -0.75 4.34 4.03 3kz4B1 ARG 656 HB2 0.01 -0.03 -0.15 -0.04 1.90 1.70 3kz4B1 ARG 656 HB3 0.01 0.08 -0.13 -0.04 1.80 1.72 3kz4B1 ARG 656 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.63 3kz4B1 ARG 656 HG3 -0.01 -0.03 0.05 -0.04 1.67 1.63 3kz4B1 ARG 656 HD2 -0.00 0.06 -0.02 -0.04 3.22 3.21 3kz4B1 ARG 656 HD3 0.00 0.04 0.12 -0.04 3.22 3.33 3kz4B1 VAL 657 H 0.01 0.48 -1.09 -0.55 8.24 7.09 3kz4B1 VAL 657 HA -0.00 0.19 0.71 -0.75 4.13 4.28 3kz4B1 VAL 657 HB 0.02 -0.07 -0.10 -0.04 2.12 1.92 3kz4B1 VAL 657 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 3kz4B1 VAL 657 HG23 -0.04 0.11 -0.27 -0.04 0.95 0.70 3kz4B1 PRO 658 HA -0.01 0.07 0.44 -0.51 4.44 4.43 3kz4B1 PRO 658 HB2 -0.04 -0.12 0.11 -0.04 2.28 2.20 3kz4B1 PRO 658 HB3 -0.03 0.03 0.14 -0.04 2.02 2.12 3kz4B1 PRO 658 HG2 -0.02 0.03 0.16 -0.04 2.03 2.15 3kz4B1 PRO 658 HG3 -0.01 0.12 0.14 -0.04 2.03 2.23 3kz4B1 PRO 658 HD2 -0.01 -0.01 0.20 -0.04 3.68 3.82 3kz4B1 PRO 658 HD3 -0.00 0.52 0.21 -0.04 3.65 4.34 3kz4B1 ASP 659 H -0.01 0.20 0.23 -0.55 8.40 8.28 3kz4B1 ASP 659 HA 0.07 0.09 0.45 -0.75 4.63 4.48 3kz4B1 ASP 659 HB2 -0.04 0.00 0.15 -0.04 2.71 2.78 3kz4B1 ASP 659 HB3 -0.08 -0.00 0.07 -0.04 2.70 2.65 3kz4B1 ASP 660 H -0.04 0.08 -0.38 -0.55 8.40 7.52 3kz4B1 ASP 660 HA -0.05 0.07 0.38 -0.75 4.63 4.27 3kz4B1 ASP 660 HB2 -0.07 0.04 0.08 -0.04 2.71 2.72 3kz4B1 ASP 660 HB3 -0.06 -0.04 0.06 -0.04 2.70 2.62 3kz4B1 GLN 661 H -0.00 0.67 -0.47 -0.55 8.47 8.12 3kz4B1 GLN 661 HA -0.13 0.12 0.51 -0.75 4.36 4.11 3kz4B1 GLN 661 HB2 0.03 0.07 0.03 -0.04 2.15 2.24 3kz4B1 GLN 661 HB3 0.06 -0.02 -0.02 -0.04 2.02 1.99 3kz4B1 GLN 661 HG2 -0.05 -0.11 0.03 -0.04 2.40 2.23 3kz4B1 GLN 661 HG3 -0.03 0.06 0.06 -0.04 2.39 2.44 3kz4B1 GLN 661 HE21 -0.15 0.08 0.08 -0.04 6.97 6.94 3kz4B1 GLN 661 HE22 -0.05 0.03 0.08 -0.04 7.69 7.70 3kz4B1 MET 662 H 0.09 0.32 -0.05 -0.55 8.47 8.29 3kz4B1 MET 662 HA 0.11 0.08 0.28 -0.75 4.52 4.23 3kz4B1 MET 662 HB2 0.17 0.02 0.12 -0.04 2.15 2.42 3kz4B1 MET 662 HB3 0.06 -0.04 -0.03 -0.04 2.03 1.97 3kz4B1 MET 662 HG2 0.05 0.02 -0.04 -0.04 2.63 2.63 3kz4B1 MET 662 HG3 0.06 0.09 -0.04 -0.04 2.56 2.63 3kz4B1 MET 662 HE3 0.03 -0.02 -0.08 -0.04 2.10 1.99 3kz4B1 TYR 663 H 0.39 0.36 -0.18 -0.55 8.29 8.32 3kz4B1 TYR 663 HA 0.02 0.01 0.37 -0.75 4.56 4.21 3kz4B1 TYR 663 HB2 0.01 0.09 0.10 -0.04 3.06 3.22 3kz4B1 TYR 663 HB3 0.01 0.02 -0.02 -0.04 2.98 2.95 3kz4B1 TYR 663 HD2 0.01 0.04 0.06 -0.04 7.15 7.22 3kz4B1 TYR 663 HE2 0.01 0.01 0.04 -0.04 6.85 6.87 3kz4B1 ARG 664 H 0.15 0.32 -0.27 -0.55 8.46 8.10 3kz4B1 ARG 664 HA 0.12 -0.04 0.34 -0.75 4.34 4.01 3kz4B1 ARG 664 HB2 -0.00 0.11 0.22 -0.04 1.90 2.19 3kz4B1 ARG 664 HB3 0.04 0.10 0.18 -0.04 1.80 2.08 3kz4B1 ARG 664 HG2 0.21 -0.03 -0.09 -0.04 1.67 1.72 3kz4B1 ARG 664 HG3 0.18 -0.05 0.07 -0.04 1.67 1.84 3kz4B1 ARG 664 HD2 -0.03 -0.02 0.04 -0.04 3.22 3.17 3kz4B1 ARG 664 HD3 -0.22 -0.02 -0.00 -0.04 3.22 2.93 3kz4B1 LEU 665 H 0.23 0.50 -0.55 -0.55 8.37 8.00 3kz4B1 LEU 665 HA 0.09 -0.02 0.36 -0.75 4.35 4.03 3kz4B1 LEU 665 HB2 0.18 0.07 0.12 -0.04 1.64 1.98 3kz4B1 LEU 665 HB3 0.04 0.03 0.05 -0.04 1.64 1.72 3kz4B1 LEU 665 HG -0.03 -0.01 -0.01 -0.04 1.64 1.54 3kz4B1 LEU 665 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.77 3kz4B1 LEU 665 HD23 0.10 -0.02 -0.05 -0.04 0.89 0.88 3kz4B1 ARG 666 H 0.03 0.44 -0.04 -0.55 8.46 8.33 3kz4B1 ARG 666 HA -0.08 0.01 0.45 -0.75 4.34 3.97 3kz4B1 ARG 666 HB2 -0.08 0.02 0.09 -0.04 1.90 1.89 3kz4B1 ARG 666 HB3 -0.09 -0.03 0.20 -0.04 1.80 1.83 3kz4B1 ARG 666 HG2 0.03 0.15 0.18 -0.04 1.67 1.99 3kz4B1 ARG 666 HG3 -0.01 0.02 -0.30 -0.04 1.67 1.35 3kz4B1 ARG 666 HD2 -0.06 0.05 -0.06 -0.04 3.22 3.10 3kz4B1 ARG 666 HD3 -0.13 -0.12 0.02 -0.04 3.22 2.95 3kz4B1 ASP 667 H 0.05 0.45 -0.03 -0.55 8.40 8.32 3kz4B1 ASP 667 HA 0.02 -0.02 0.24 -0.75 4.63 4.12 3kz4B1 ASP 667 HB2 0.08 0.14 0.13 -0.04 2.71 3.02 3kz4B1 ASP 667 HB3 0.05 -0.01 -0.03 -0.04 2.70 2.67 3kz4B1 ARG 668 H 0.03 0.31 -0.59 -0.55 8.46 7.67 3kz4B1 ARG 668 HA 0.00 0.05 0.49 -0.75 4.34 4.13 3kz4B1 ARG 668 HB2 -0.02 0.10 0.10 -0.04 1.90 2.05 3kz4B1 ARG 668 HB3 -0.05 -0.03 -0.07 -0.04 1.80 1.61 3kz4B1 ARG 668 HG2 0.01 -0.01 0.01 -0.04 1.67 1.64 3kz4B1 ARG 668 HG3 0.08 -0.01 -0.04 -0.04 1.67 1.66 3kz4B1 ARG 668 HD2 -0.10 -0.01 -0.08 -0.04 3.22 2.99 3kz4B1 ARG 668 HD3 -0.10 -0.10 -0.06 -0.04 3.22 2.92 3kz4B1 LEU 669 H -0.06 0.44 0.08 -0.55 8.37 8.28 3kz4B1 LEU 669 HA -0.10 0.00 0.43 -0.75 4.35 3.92 3kz4B1 LEU 669 HB2 -0.12 0.02 0.23 -0.04 1.64 1.73 3kz4B1 LEU 669 HB3 -0.17 -0.08 0.04 -0.04 1.64 1.40 3kz4B1 LEU 669 HG -0.14 0.10 0.15 -0.04 1.64 1.71 3kz4B1 LEU 669 HD13 -0.23 -0.05 -0.14 -0.04 0.93 0.46 3kz4B1 LEU 669 HD23 -0.29 -0.02 0.02 -0.04 0.89 0.56 3kz4B1 ARG 670 H -0.05 0.59 -0.16 -0.55 8.46 8.28 3kz4B1 ARG 670 HA -0.06 0.00 0.32 -0.75 4.34 3.85 3kz4B1 ARG 670 HB2 -0.03 -0.06 0.11 -0.04 1.90 1.88 3kz4B1 ARG 670 HB3 -0.05 -0.06 0.01 -0.04 1.80 1.66 3kz4B1 ARG 670 HG2 -0.02 0.34 -0.15 -0.04 1.67 1.81 3kz4B1 ARG 670 HG3 -0.01 -0.05 -0.03 -0.04 1.67 1.54 3kz4B1 ARG 670 HD2 -0.01 -0.07 -0.27 -0.04 3.22 2.82 3kz4B1 ARG 670 HD3 0.00 -0.04 -0.05 -0.04 3.22 3.10 3kz4B1 LEU 671 H -0.04 0.57 -0.74 -0.55 8.37 7.61 3kz4B1 LEU 671 HA -0.02 0.09 0.78 -0.75 4.35 4.45 3kz4B1 LEU 671 HB2 -0.02 0.11 0.07 -0.04 1.64 1.77 3kz4B1 LEU 671 HB3 -0.01 -0.13 0.18 -0.04 1.64 1.65 3kz4B1 LEU 671 HG -0.01 0.04 -0.56 -0.04 1.64 1.06 3kz4B1 LEU 671 HD13 0.00 -0.05 0.01 -0.04 0.93 0.86 3kz4B1 LEU 671 HD23 -0.00 0.09 0.01 -0.04 0.89 0.94 3kz4B1 LEU 672 H -0.04 0.26 0.20 -0.55 8.37 8.24 3kz4B1 LEU 672 HA -0.02 0.18 1.00 -0.75 4.35 4.76 3kz4B1 LEU 672 HB2 -0.06 0.05 0.09 -0.04 1.64 1.68 3kz4B1 LEU 672 HB3 -0.04 -0.09 0.07 -0.04 1.64 1.54 3kz4B1 LEU 672 HG -0.04 0.07 -0.24 -0.04 1.64 1.39 3kz4B1 LEU 672 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.77 3kz4B1 LEU 672 HD23 -0.02 0.09 0.08 -0.04 0.89 1.01 3kz4B1 PRO 673 HA -0.01 0.10 0.40 -0.51 4.44 4.41 3kz4B1 PRO 673 HB2 -0.00 -0.21 0.19 -0.04 2.28 2.22 3kz4B1 PRO 673 HB3 -0.00 0.05 0.13 -0.04 2.02 2.15 3kz4B1 PRO 673 HG2 -0.02 -0.00 -0.05 -0.04 2.03 1.92 3kz4B1 PRO 673 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 3kz4B1 PRO 673 HD2 -0.02 0.13 0.17 -0.04 3.68 3.91 3kz4B1 PRO 673 HD3 -0.01 0.14 0.17 -0.04 3.65 3.91 3kz4B1 VAL 674 H -0.00 0.11 -0.00 -0.55 8.24 7.79 3kz4B1 VAL 674 HA -0.02 0.05 0.37 -0.75 4.13 3.78 3kz4B1 VAL 674 HB 0.01 -0.12 -0.12 -0.04 2.12 1.85 3kz4B1 VAL 674 HG13 -0.03 0.19 0.13 -0.04 0.97 1.21 3kz4B1 VAL 674 HG23 0.01 -0.00 -0.41 -0.04 0.95 0.51 3kz4B1 GLU 675 H -0.01 0.21 0.09 -0.55 8.60 8.35 3kz4B1 GLU 675 HA 0.01 0.03 0.40 -0.75 4.29 3.98 3kz4B1 GLU 675 HB2 -0.01 0.12 0.17 -0.04 2.09 2.34 3kz4B1 GLU 675 HB3 -0.01 -0.02 0.19 -0.04 1.99 2.11 3kz4B1 GLU 675 HG2 0.01 0.08 0.06 -0.04 2.34 2.45 3kz4B1 GLU 675 HG3 0.03 -0.25 -0.14 -0.04 2.34 1.93 3kz4B1 VAL 676 H 0.02 0.10 0.24 -0.55 8.24 8.05 3kz4B1 VAL 676 HA 0.00 0.04 0.43 -0.75 4.13 3.85 3kz4B1 VAL 676 HB 0.02 0.05 0.02 -0.04 2.12 2.17 3kz4B1 VAL 676 HG13 0.01 0.01 0.05 -0.04 0.97 1.00 3kz4B1 VAL 676 HG23 0.04 -0.01 0.13 -0.04 0.95 1.07 3kz4B1 ARG 677 H -0.00 -0.02 -0.48 -0.55 8.46 7.41 3kz4B1 ARG 677 HA -0.21 0.07 0.27 -0.75 4.34 3.71 3kz4B1 ARG 677 HB2 0.10 -0.06 0.07 -0.04 1.90 1.97 3kz4B1 ARG 677 HB3 -0.01 -0.16 0.11 -0.04 1.80 1.70 3kz4B1 ARG 677 HG2 -0.08 0.04 -0.11 -0.04 1.67 1.48 3kz4B1 ARG 677 HG3 0.04 0.06 0.01 -0.04 1.67 1.73 3kz4B1 ARG 677 HD2 0.10 -0.07 0.02 -0.04 3.22 3.23 3kz4B1 ARG 677 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 3kz4B1 ARG 678 H -0.02 0.03 -0.03 -0.55 8.46 7.89 3kz4B1 ARG 678 HA -0.07 0.04 0.29 -0.75 4.34 3.84 3kz4B1 ARG 678 HB2 0.03 -0.16 0.03 -0.04 1.90 1.76 3kz4B1 ARG 678 HB3 0.02 0.02 0.02 -0.04 1.80 1.81 3kz4B1 ARG 678 HG2 -0.01 -0.03 0.14 -0.04 1.67 1.72 3kz4B1 ARG 678 HG3 -0.01 -0.12 0.04 -0.04 1.67 1.54 3kz4B1 ARG 678 HD2 -0.05 0.06 -0.13 -0.04 3.22 3.05 3kz4B1 ARG 678 HD3 -0.07 0.03 -0.00 -0.04 3.22 3.14 3kz4B1 LEU 679 H 0.05 0.21 -0.33 -0.55 8.37 7.75 3kz4B1 LEU 679 HA 0.17 -0.04 0.30 -0.75 4.35 4.03 3kz4B1 LEU 679 HB2 0.04 -0.00 -0.09 -0.04 1.64 1.55 3kz4B1 LEU 679 HB3 0.03 0.03 0.05 -0.04 1.64 1.71 3kz4B1 LEU 679 HG 0.06 -0.04 -0.15 -0.04 1.64 1.48 3kz4B1 LEU 679 HD13 0.10 -0.00 -0.05 -0.04 0.93 0.93 3kz4B1 LEU 679 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 3kz4B1 ASP 680 H -0.00 0.89 0.04 -0.55 8.40 8.78 3kz4B1 ASP 680 HA -0.07 -0.13 0.29 -0.75 4.63 3.96 3kz4B1 ASP 680 HB2 -0.09 0.36 0.10 -0.04 2.71 3.03 3kz4B1 ASP 680 HB3 -0.41 -0.03 -0.04 -0.04 2.70 2.19 3kz4B1 ILE 681 H 0.07 0.66 -0.49 -0.55 8.25 7.94 3kz4B1 ILE 681 HA 0.04 0.06 0.71 -0.75 4.18 4.24 3kz4B1 ILE 681 HB -0.02 0.14 0.06 -0.04 1.89 2.04 3kz4B1 ILE 681 HG12 -0.10 0.03 -0.06 -0.04 1.49 1.32 3kz4B1 ILE 681 HG13 0.08 -0.12 -0.03 -0.04 1.21 1.10 3kz4B1 ILE 681 HG23 0.15 0.14 0.04 -0.04 0.93 1.22 3kz4B1 ILE 681 HD13 0.05 0.00 -0.03 -0.04 0.88 0.86 3kz4B1 PHE 682 H 0.45 0.50 0.21 -0.55 8.34 8.94 3kz4B1 PHE 682 HA 0.10 -0.02 0.43 -0.75 4.62 4.37 3kz4B1 PHE 682 HB2 -0.43 0.02 0.12 -0.04 3.15 2.82 3kz4B1 PHE 682 HB3 0.01 0.15 0.20 -0.04 3.06 3.37 3kz4B1 PHE 682 HD2 -0.20 -0.02 0.00 -0.04 7.28 7.02 3kz4B1 PHE 682 HE2 -0.12 0.01 -0.01 -0.04 7.38 7.23 3kz4B1 PHE 682 HZ -0.10 0.09 0.06 -0.04 7.32 7.33 3kz4B1 ASN 683 H 0.03 0.47 -0.22 -0.55 8.53 8.25 3kz4B1 ASN 683 HA -0.42 -0.00 0.33 -0.75 4.76 3.92 3kz4B1 ASN 683 HB2 -0.08 0.17 -0.04 -0.04 2.88 2.89 3kz4B1 ASN 683 HB3 -0.11 -0.05 -0.01 -0.04 2.79 2.58 3kz4B1 ASN 683 HD21 0.03 -0.01 -0.06 -0.04 7.03 6.94 3kz4B1 ASN 683 HD22 -0.12 -0.03 -0.01 -0.04 7.74 7.54 3kz4B1 LEU 684 H -0.01 0.33 -0.54 -0.55 8.37 7.60 3kz4B1 LEU 684 HA -0.01 -0.02 0.42 -0.75 4.35 3.99 3kz4B1 LEU 684 HB2 0.03 0.09 0.18 -0.04 1.64 1.90 3kz4B1 LEU 684 HB3 0.15 0.37 0.27 -0.04 1.64 2.39 3kz4B1 LEU 684 HG 0.26 -0.07 -0.22 -0.04 1.64 1.58 3kz4B1 LEU 684 HD13 0.05 -0.03 0.02 -0.04 0.93 0.93 3kz4B1 LEU 684 HD23 0.34 0.00 -0.07 -0.04 0.89 1.12 3kz4B1 ILE 685 H 0.12 0.48 0.02 -0.55 8.25 8.33 3kz4B1 ILE 685 HA 0.19 -0.00 0.41 -0.75 4.18 4.03 3kz4B1 ILE 685 HB 0.17 0.08 0.13 -0.04 1.89 2.23 3kz4B1 ILE 685 HG12 0.34 -0.04 -0.01 -0.04 1.49 1.73 3kz4B1 ILE 685 HG13 0.26 0.36 0.09 -0.04 1.21 1.89 3kz4B1 ILE 685 HG23 0.30 -0.02 -0.06 -0.04 0.93 1.10 3kz4B1 ILE 685 HD13 0.41 -0.01 -0.09 -0.04 0.88 1.15 3kz4B1 LEU 686 H -0.20 0.65 -0.11 -0.55 8.37 8.16 3kz4B1 LEU 686 HA -0.08 -0.03 0.39 -0.75 4.35 3.88 3kz4B1 LEU 686 HB2 -0.47 0.03 0.11 -0.04 1.64 1.27 3kz4B1 LEU 686 HB3 -0.40 0.13 0.14 -0.04 1.64 1.47 3kz4B1 LEU 686 HG -0.14 0.00 -0.29 -0.04 1.64 1.17 3kz4B1 LEU 686 HD13 -0.11 -0.02 0.03 -0.04 0.93 0.79 3kz4B1 LEU 686 HD23 -0.21 0.00 -0.01 -0.04 0.89 0.63 3kz4B1 MET 687 H -0.09 0.49 -0.18 -0.55 8.47 8.14 3kz4B1 MET 687 HA -0.05 -0.03 0.31 -0.75 4.52 4.00 3kz4B1 MET 687 HB2 -0.03 -0.09 0.07 -0.04 2.15 2.06 3kz4B1 MET 687 HB3 -0.06 0.03 0.14 -0.04 2.03 2.11 3kz4B1 MET 687 HG2 -0.02 0.24 0.28 -0.04 2.63 3.09 3kz4B1 MET 687 HG3 -0.00 -0.05 -0.00 -0.04 2.56 2.46 3kz4B1 MET 687 HE3 -0.05 0.01 -0.06 -0.04 2.10 1.96 3kz4B1 ASN 688 H 0.04 0.41 -0.30 -0.55 8.53 8.14 3kz4B1 ASN 688 HA 0.04 0.06 0.72 -0.75 4.76 4.82 3kz4B1 ASN 688 HB2 0.06 0.12 0.07 -0.04 2.88 3.09 3kz4B1 ASN 688 HB3 0.04 -0.12 0.03 -0.04 2.79 2.71 3kz4B1 ASN 688 HD21 0.00 -0.06 -0.01 -0.04 7.03 6.93 3kz4B1 ASN 688 HD22 0.04 0.23 0.01 -0.04 7.74 7.98 3kz4B1 MET 689 H 0.12 0.63 -0.04 -0.55 8.47 8.63 3kz4B1 MET 689 HA 0.83 -0.03 0.33 -0.75 4.52 4.89 3kz4B1 MET 689 HB2 0.01 0.09 0.15 -0.04 2.15 2.36 3kz4B1 MET 689 HB3 -0.06 0.09 0.19 -0.04 2.03 2.21 3kz4B1 MET 689 HG2 -0.39 -0.06 -0.24 -0.04 2.63 1.90 3kz4B1 MET 689 HG3 -1.86 -0.04 -0.03 -0.04 2.56 0.60 3kz4B1 MET 689 HE3 -0.16 -0.02 -0.02 -0.04 2.10 1.86 3kz4B1 ASP 690 H 0.01 0.24 -0.15 -0.55 8.40 7.95 3kz4B1 ASP 690 HA 0.03 -0.05 0.35 -0.75 4.63 4.20 3kz4B1 ASP 690 HB2 0.02 0.07 0.10 -0.04 2.71 2.86 3kz4B1 ASP 690 HB3 0.03 -0.00 -0.02 -0.04 2.70 2.66 3kz4B1 GLN 691 H 0.05 0.19 -0.09 -0.55 8.47 8.08 3kz4B1 GLN 691 HA 0.04 -0.05 0.32 -0.75 4.36 3.91 3kz4B1 GLN 691 HB2 0.04 -0.03 0.16 -0.04 2.15 2.28 3kz4B1 GLN 691 HB3 0.06 0.14 0.11 -0.04 2.02 2.29 3kz4B1 GLN 691 HG2 0.10 -0.01 -0.11 -0.04 2.40 2.33 3kz4B1 GLN 691 HG3 0.05 -0.03 0.07 -0.04 2.39 2.44 3kz4B1 GLN 691 HE21 0.01 -0.02 0.02 -0.04 6.97 6.93 3kz4B1 GLN 691 HE22 0.03 0.00 0.02 -0.04 7.69 7.70 3kz4B1 ILE 692 H 0.12 0.45 -0.30 -0.55 8.25 7.96 3kz4B1 ILE 692 HA -0.04 -0.01 0.34 -0.75 4.18 3.72 3kz4B1 ILE 692 HB 0.21 0.04 0.14 -0.04 1.89 2.24 3kz4B1 ILE 692 HG12 -0.15 -0.02 -0.07 -0.04 1.49 1.20 3kz4B1 ILE 692 HG13 -0.08 -0.08 -0.08 -0.04 1.21 0.93 3kz4B1 ILE 692 HG23 -0.13 -0.01 -0.22 -0.04 0.93 0.53 3kz4B1 ILE 692 HD13 0.18 0.08 -0.27 -0.04 0.88 0.84 3kz4B1 GLU 693 H 0.26 0.37 0.05 -0.55 8.60 8.72 3kz4B1 GLU 693 HA 0.12 -0.00 0.32 -0.75 4.29 3.97 3kz4B1 GLU 693 HB2 0.24 -0.03 0.08 -0.04 2.09 2.33 3kz4B1 GLU 693 HB3 0.12 0.20 0.18 -0.04 1.99 2.44 3kz4B1 GLU 693 HG2 0.07 0.02 -0.27 -0.04 2.34 2.12 3kz4B1 GLU 693 HG3 0.09 -0.03 -0.09 -0.04 2.34 2.27 3kz4B1 ARG 694 H 0.04 0.35 -0.12 -0.55 8.46 8.18 3kz4B1 ARG 694 HA -0.02 0.04 0.50 -0.75 4.34 4.11 3kz4B1 ARG 694 HB2 -0.11 -0.07 0.09 -0.04 1.90 1.77 3kz4B1 ARG 694 HB3 -0.04 -0.12 0.08 -0.04 1.80 1.68 3kz4B1 ARG 694 HG2 0.02 0.20 -0.03 -0.04 1.67 1.81 3kz4B1 ARG 694 HG3 -0.02 0.10 -0.07 -0.04 1.67 1.64 3kz4B1 ARG 694 HD2 -0.02 -0.02 -0.08 -0.04 3.22 3.07 3kz4B1 ARG 694 HD3 -0.13 -0.04 0.00 -0.04 3.22 3.01 3kz4B1 ALA 695 H 0.02 0.32 -0.36 -0.55 8.40 7.84 3kz4B1 ALA 695 HA 0.03 -0.01 0.32 -0.75 4.34 3.93 3kz4B1 ALA 695 HB3 0.06 -0.04 0.19 -0.04 1.41 1.59 3kz4B1 SER 696 H 0.00 0.30 -0.74 -0.55 8.46 7.47 3kz4B1 SER 696 HA 0.01 -0.03 0.63 -0.75 4.49 4.35 3kz4B1 SER 696 HB2 -0.01 -0.06 -0.04 -0.04 3.95 3.79 3kz4B1 SER 696 HB3 -0.00 0.24 -0.03 -0.04 3.93 4.09 3kz4B1 ASP 697 H 0.03 0.01 0.16 -0.55 8.40 8.06 3kz4B1 ASP 697 HA 0.05 0.18 0.59 -0.75 4.63 4.70 3kz4B1 ASP 697 HB2 0.06 -0.04 0.19 -0.04 2.71 2.88 3kz4B1 ASP 697 HB3 0.10 -0.02 -0.02 -0.04 2.70 2.72 3kz4B1 LYS 698 H 0.06 0.08 0.06 -0.55 8.42 8.06 3kz4B1 LYS 698 HA 0.34 0.13 0.95 -0.75 4.32 4.99 3kz4B1 LYS 698 HB2 0.07 -0.01 0.21 -0.04 1.87 2.11 3kz4B1 LYS 698 HB3 0.11 0.03 0.04 -0.04 1.79 1.93 3kz4B1 LYS 698 HG2 0.18 0.04 0.02 -0.04 1.46 1.66 3kz4B1 LYS 698 HG3 0.13 -0.06 -0.09 -0.04 1.46 1.40 3kz4B1 LYS 698 HD2 0.04 0.01 0.04 -0.04 1.69 1.74 3kz4B1 LYS 698 HD3 0.04 0.00 0.02 -0.04 1.68 1.70 3kz4B1 LYS 698 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 3kz4B1 LYS 698 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.97 3kz4B1 ILE 699 H 0.10 0.10 0.02 -0.55 8.25 7.93 3kz4B1 ILE 699 HA 0.09 0.44 0.61 -0.75 4.18 4.57 3kz4B1 ILE 699 HB 0.02 0.30 0.68 -0.04 1.89 2.85 3kz4B1 ILE 699 HG12 0.02 0.01 -0.09 -0.04 1.49 1.39 3kz4B1 ILE 699 HG13 0.05 0.16 0.02 -0.04 1.21 1.40 3kz4B1 ILE 699 HG23 0.02 -0.09 -0.10 -0.04 0.93 0.72 3kz4B1 ILE 699 HD13 0.10 0.01 -0.33 -0.04 0.88 0.62 3kz4B1 ALA 700 H 0.01 0.38 0.29 -0.55 8.40 8.53 3kz4B1 ALA 700 HA -0.04 0.22 0.73 -0.75 4.34 4.49 3kz4B1 ALA 700 HB3 -0.13 -0.02 0.01 -0.04 1.41 1.23 3kz4B1 GLN 701 H 0.10 0.11 0.09 -0.55 8.47 8.22 3kz4B1 GLN 701 HA 0.08 0.55 0.78 -0.75 4.36 5.01 3kz4B1 GLN 701 HB2 0.64 0.03 0.09 -0.04 2.15 2.87 3kz4B1 GLN 701 HB3 0.10 -0.22 0.09 -0.04 2.02 1.95 3kz4B1 GLN 701 HG2 0.22 0.00 -0.03 -0.04 2.40 2.55 3kz4B1 GLN 701 HG3 0.10 -0.08 -0.23 -0.04 2.39 2.14 3kz4B1 GLN 701 HE21 0.02 0.26 -0.25 -0.04 6.97 6.96 3kz4B1 GLN 701 HE22 0.06 -0.04 -0.35 -0.04 7.69 7.31 3kz4B1 GLY 702 H 0.04 0.48 0.23 -0.55 8.43 8.63 3kz4B1 GLY 702 HA2 0.03 -0.05 0.33 -0.51 4.01 3.81 3kz4B1 GLY 702 HA3 -0.00 0.63 0.54 -0.51 4.01 4.67 3kz4B1 VAL 703 H 0.05 0.13 0.27 -0.55 8.24 8.14 3kz4B1 VAL 703 HA 0.04 0.24 1.08 -0.75 4.13 4.73 3kz4B1 VAL 703 HB 0.20 -0.06 0.02 -0.04 2.12 2.23 3kz4B1 VAL 703 HG13 0.11 0.18 0.08 -0.04 0.97 1.30 3kz4B1 VAL 703 HG23 0.11 -0.04 -0.22 -0.04 0.95 0.76 3kz4B1 ILE 704 H -0.03 0.47 0.32 -0.55 8.25 8.46 3kz4B1 ILE 704 HA -0.09 0.24 1.11 -0.75 4.18 4.69 3kz4B1 ILE 704 HB -0.22 -0.03 -0.06 -0.04 1.89 1.54 3kz4B1 ILE 704 HG12 -0.24 -0.03 -0.26 -0.04 1.49 0.91 3kz4B1 ILE 704 HG13 -0.13 0.00 -0.15 -0.04 1.21 0.89 3kz4B1 ILE 704 HG23 -0.54 0.00 -0.15 -0.04 0.93 0.21 3kz4B1 ILE 704 HD13 -0.40 0.00 -0.18 -0.04 0.88 0.26 3kz4B1 ILE 705 H -0.06 0.45 0.28 -0.55 8.25 8.37 3kz4B1 ILE 705 HA -0.22 0.18 1.06 -0.75 4.18 4.45 3kz4B1 ILE 705 HB 0.04 0.01 0.14 -0.04 1.89 2.04 3kz4B1 ILE 705 HG12 -0.35 0.06 -0.32 -0.04 1.49 0.84 3kz4B1 ILE 705 HG13 -0.05 0.04 -0.12 -0.04 1.21 1.04 3kz4B1 ILE 705 HG23 -0.80 -0.00 -0.05 -0.04 0.93 0.04 3kz4B1 ILE 705 HD13 -0.11 -0.00 -0.08 -0.04 0.88 0.65 3kz4B1 ALA 706 H -0.12 0.34 0.27 -0.55 8.40 8.34 3kz4B1 ALA 706 HA 0.21 0.25 1.05 -0.75 4.34 5.10 3kz4B1 ALA 706 HB3 0.06 0.03 0.00 -0.04 1.41 1.46 3kz4B1 TYR 707 H -0.19 0.11 0.13 -0.55 8.29 7.79 3kz4B1 TYR 707 HA -0.03 -0.03 0.31 -0.75 4.56 4.06 3kz4B1 TYR 707 HB2 -0.01 0.18 0.08 -0.04 3.06 3.27 3kz4B1 TYR 707 HB3 -0.02 -0.03 0.17 -0.04 2.98 3.06 3kz4B1 TYR 707 HD2 -0.02 -0.09 -0.52 -0.04 7.15 6.48 3kz4B1 TYR 707 HE2 -0.03 0.07 -0.20 -0.04 6.85 6.64 3kz4B1 ARG 708 H 0.06 0.01 -0.71 -0.55 8.46 7.26 3kz4B1 ARG 708 HA 0.06 0.15 0.79 -0.75 4.34 4.58 3kz4B1 ARG 708 HB2 0.07 -0.09 -0.03 -0.04 1.90 1.81 3kz4B1 ARG 708 HB3 0.05 0.03 -0.11 -0.04 1.80 1.72 3kz4B1 ARG 708 HG2 0.05 -0.02 0.02 -0.04 1.67 1.68 3kz4B1 ARG 708 HG3 0.08 0.28 -0.13 -0.04 1.67 1.86 3kz4B1 ARG 708 HD2 0.07 -0.03 -0.00 -0.04 3.22 3.22 3kz4B1 ARG 708 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.16 3kz4B1 ASP 709 H 0.03 0.16 -0.06 -0.55 8.40 7.99 3kz4B1 ASP 709 HA 0.01 -0.02 0.18 -0.75 4.63 4.05 3kz4B1 ASP 709 HB2 0.03 -0.01 0.09 -0.04 2.71 2.77 3kz4B1 ASP 709 HB3 0.03 0.02 -0.04 -0.04 2.70 2.67 3kz4B1 MET 710 H -0.01 0.06 -0.09 -0.55 8.47 7.89 3kz4B1 MET 710 HA 0.00 0.13 1.01 -0.75 4.52 4.91 3kz4B1 MET 710 HB2 -0.01 0.12 0.07 -0.04 2.15 2.29 3kz4B1 MET 710 HB3 -0.03 0.09 -0.01 -0.04 2.03 2.04 3kz4B1 MET 710 HG2 0.01 -0.15 0.11 -0.04 2.63 2.56 3kz4B1 MET 710 HG3 0.02 -0.01 -0.01 -0.04 2.56 2.53 3kz4B1 MET 710 HE3 -0.02 -0.04 -0.02 -0.04 2.10 1.98 3kz4B1 GLN 711 H -0.01 0.11 0.13 -0.55 8.47 8.15 3kz4B1 GLN 711 HA -0.04 0.23 0.64 -0.75 4.36 4.44 3kz4B1 GLN 711 HB2 -0.02 -0.02 0.07 -0.04 2.15 2.14 3kz4B1 GLN 711 HB3 -0.02 -0.04 0.15 -0.04 2.02 2.06 3kz4B1 GLN 711 HG2 -0.06 0.06 -0.23 -0.04 2.40 2.12 3kz4B1 GLN 711 HG3 -0.07 0.02 0.02 -0.04 2.39 2.33 3kz4B1 GLN 711 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.87 3kz4B1 GLN 711 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.62 3kz4B1 LEU 712 H -0.08 0.32 0.32 -0.55 8.37 8.38 3kz4B1 LEU 712 HA -0.08 0.03 0.48 -0.75 4.35 4.03 3kz4B1 LEU 712 HB2 -0.10 -0.07 0.11 -0.04 1.64 1.54 3kz4B1 LEU 712 HB3 -0.10 -0.04 0.09 -0.04 1.64 1.54 3kz4B1 LEU 712 HG -0.07 0.44 -0.12 -0.04 1.64 1.84 3kz4B1 LEU 712 HD13 -0.11 -0.06 -0.12 -0.04 0.93 0.61 3kz4B1 LEU 712 HD23 0.02 -0.01 -0.22 -0.04 0.89 0.63 3kz4B1 GLU 713 H -0.08 0.17 0.35 -0.55 8.60 8.49 3kz4B1 GLU 713 HA -0.14 0.16 0.81 -0.75 4.29 4.36 3kz4B1 GLU 713 HB2 -0.06 -0.01 0.15 -0.04 2.09 2.13 3kz4B1 GLU 713 HB3 -0.07 -0.06 0.01 -0.04 1.99 1.83 3kz4B1 GLU 713 HG2 -0.07 -0.01 0.09 -0.04 2.34 2.31 3kz4B1 GLU 713 HG3 -0.05 0.10 -0.01 -0.04 2.34 2.34 3kz4B1 ARG 714 H -0.14 0.19 0.21 -0.55 8.46 8.17 3kz4B1 ARG 714 HA -0.17 0.26 1.16 -0.75 4.34 4.84 3kz4B1 ARG 714 HB2 -0.18 -0.04 0.03 -0.04 1.90 1.67 3kz4B1 ARG 714 HB3 -0.62 0.05 -0.04 -0.04 1.80 1.15 3kz4B1 ARG 714 HG2 -0.15 -0.01 0.19 -0.04 1.67 1.65 3kz4B1 ARG 714 HG3 -0.08 -0.04 0.08 -0.04 1.67 1.58 3kz4B1 ARG 714 HD2 -0.08 0.01 0.04 -0.04 3.22 3.15 3kz4B1 ARG 714 HD3 -0.10 -0.09 0.02 -0.04 3.22 3.00 3kz4B1 ASP 715 H 0.02 0.63 0.25 -0.55 8.40 8.76 3kz4B1 ASP 715 HA 0.03 0.13 0.92 -0.75 4.63 4.96 3kz4B1 ASP 715 HB2 0.01 0.07 -0.11 -0.04 2.71 2.64 3kz4B1 ASP 715 HB3 0.05 -0.01 0.06 -0.04 2.70 2.76 3kz4B1 GLU 716 H 0.08 0.17 0.11 -0.55 8.60 8.42 3kz4B1 GLU 716 HA 0.13 0.28 0.31 -0.75 4.29 4.26 3kz4B1 GLU 716 HB2 0.10 0.03 -0.11 -0.04 2.09 2.08 3kz4B1 GLU 716 HB3 0.09 -0.01 0.07 -0.04 1.99 2.09 3kz4B1 GLU 716 HG2 0.10 -0.01 0.11 -0.04 2.34 2.49 3kz4B1 GLU 716 HG3 0.15 -0.07 0.02 -0.04 2.34 2.39 3kz4B1 MET 717 H 0.13 0.04 -0.24 -0.55 8.47 7.85 3kz4B1 MET 717 HA -0.04 0.10 0.42 -0.75 4.52 4.24 3kz4B1 MET 717 HB2 -0.04 -0.05 0.01 -0.04 2.15 2.03 3kz4B1 MET 717 HB3 0.17 -0.02 -0.02 -0.04 2.03 2.12 3kz4B1 MET 717 HG2 0.02 0.03 -0.12 -0.04 2.63 2.52 3kz4B1 MET 717 HG3 -0.47 0.02 -0.02 -0.04 2.56 2.05 3kz4B1 MET 717 HE3 0.27 -0.00 -0.05 -0.04 2.10 2.28 3kz4B1 TYR 718 H 0.29 0.32 -0.05 -0.55 8.29 8.30 3kz4B1 TYR 718 HA 0.16 0.24 0.93 -0.75 4.56 5.14 3kz4B1 TYR 718 HB2 0.04 -0.05 -0.02 -0.04 3.06 2.99 3kz4B1 TYR 718 HB3 0.05 -0.06 -0.16 -0.04 2.98 2.78 3kz4B1 TYR 718 HD2 0.04 -0.12 -0.28 -0.04 7.15 6.74 3kz4B1 TYR 718 HE2 0.05 -0.00 -0.08 -0.04 6.85 6.78 3kz4B1 GLY 719 H 0.21 0.55 0.02 -0.55 8.43 8.67 3kz4B1 GLY 719 HA2 0.11 0.08 0.25 -0.51 4.01 3.94 3kz4B1 GLY 719 HA3 -0.17 0.13 0.73 -0.51 4.01 4.19 3kz4B1 TYR 720 H 0.14 0.77 0.34 -0.55 8.29 8.99 3kz4B1 TYR 720 HA -0.02 0.10 0.88 -0.75 4.56 4.77 3kz4B1 TYR 720 HB2 -0.02 0.17 0.30 -0.04 3.06 3.46 3kz4B1 TYR 720 HB3 -0.05 -0.03 0.15 -0.04 2.98 3.01 3kz4B1 TYR 720 HD2 -0.09 -0.05 -0.02 -0.04 7.15 6.94 3kz4B1 TYR 720 HE2 -0.12 -0.08 0.06 -0.04 6.85 6.67 3kz4B1 VAL 721 H -0.01 0.37 0.23 -0.55 8.24 8.29 3kz4B1 VAL 721 HA 0.10 0.31 0.97 -0.75 4.13 4.76 3kz4B1 VAL 721 HB 0.05 -0.06 -0.16 -0.04 2.12 1.91 3kz4B1 VAL 721 HG13 0.11 -0.01 -0.12 -0.04 0.97 0.91 3kz4B1 VAL 721 HG23 0.25 0.00 -0.53 -0.04 0.95 0.63 3kz4B1 ASN 722 H 0.07 0.10 0.11 -0.55 8.53 8.26 3kz4B1 ASN 722 HA -0.03 0.15 1.10 -0.75 4.76 5.22 3kz4B1 ASN 722 HB2 -0.02 0.11 0.23 -0.04 2.88 3.16 3kz4B1 ASN 722 HB3 -0.06 -0.02 0.09 -0.04 2.79 2.77 3kz4B1 ASN 722 HD21 0.19 0.06 0.22 -0.04 7.03 7.47 3kz4B1 ASN 722 HD22 0.05 0.08 0.70 -0.04 7.74 8.52 3kz4B1 ILE 723 H -0.03 0.10 -0.12 -0.55 8.25 7.64 3kz4B1 ILE 723 HA -0.04 0.15 0.76 -0.75 4.18 4.30 3kz4B1 ILE 723 HB -0.06 -0.06 0.01 -0.04 1.89 1.74 3kz4B1 ILE 723 HG12 -0.15 0.05 -0.19 -0.04 1.49 1.16 3kz4B1 ILE 723 HG13 -0.07 -0.13 -0.20 -0.04 1.21 0.77 3kz4B1 ILE 723 HG23 -0.11 -0.07 -0.11 -0.04 0.93 0.59 3kz4B1 ILE 723 HD13 -0.19 0.03 -0.11 -0.04 0.88 0.57 3kz4B1 ALA 724 H -0.04 0.11 -0.04 -0.55 8.40 7.89 3kz4B1 ALA 724 HA 0.00 -0.06 0.32 -0.75 4.34 3.86 3kz4B1 ALA 724 HB3 0.01 0.09 0.12 -0.04 1.41 1.60 3kz4B1 ARG 725 H -0.01 0.11 0.11 -0.55 8.46 8.12 3kz4B1 ARG 725 HA -0.14 0.24 0.41 -0.75 4.34 4.09 3kz4B1 ARG 725 HB2 -0.01 0.01 0.08 -0.04 1.90 1.93 3kz4B1 ARG 725 HB3 -0.10 0.03 0.22 -0.04 1.80 1.90 3kz4B1 ARG 725 HG2 -0.06 -0.00 0.11 -0.04 1.67 1.67 3kz4B1 ARG 725 HG3 -0.10 0.05 0.07 -0.04 1.67 1.64 3kz4B1 ARG 725 HD2 -0.02 -0.13 0.15 -0.04 3.22 3.18 3kz4B1 ARG 725 HD3 -0.01 0.05 0.05 -0.04 3.22 3.26 3kz4B1 ASN 726 H 0.12 0.09 -0.95 -0.55 8.53 7.25 3kz4B1 ASN 726 HA 0.24 0.11 0.73 -0.75 4.76 5.08 3kz4B1 ASN 726 HB2 0.08 -0.09 -0.16 -0.04 2.88 2.68 3kz4B1 ASN 726 HB3 0.10 0.00 -0.12 -0.04 2.79 2.73 3kz4B1 ASN 726 HD21 0.05 -0.00 -0.07 -0.04 7.03 6.97 3kz4B1 ASN 726 HD22 0.05 -0.09 -0.18 -0.04 7.74 7.48 3kz4B1 LEU 727 H 0.03 0.19 -0.01 -0.55 8.37 8.03 3kz4B1 LEU 727 HA 0.06 0.14 0.61 -0.75 4.35 4.40 3kz4B1 LEU 727 HB2 -0.07 0.02 -0.09 -0.04 1.64 1.47 3kz4B1 LEU 727 HB3 -0.17 0.06 -0.08 -0.04 1.64 1.40 3kz4B1 LEU 727 HG -0.12 -0.01 0.20 -0.04 1.64 1.66 3kz4B1 LEU 727 HD13 -0.14 -0.01 -0.07 -0.04 0.93 0.66 3kz4B1 LEU 727 HD23 -0.81 0.01 -0.05 -0.04 0.89 -0.00 3kz4B1 ASP 728 H 0.53 0.39 0.04 -0.55 8.40 8.80 3kz4B1 ASP 728 HA 0.10 0.05 0.59 -0.75 4.63 4.62 3kz4B1 ASP 728 HB2 0.02 0.00 -0.07 -0.04 2.71 2.62 3kz4B1 ASP 728 HB3 0.05 0.06 -0.04 -0.04 2.70 2.73 3kz4B1 GLY 729 H -0.04 0.11 0.07 -0.55 8.43 8.02 3kz4B1 GLY 729 HA2 -0.28 0.00 0.26 -0.51 4.01 3.48 3kz4B1 GLY 729 HA3 -0.71 0.25 0.88 -0.51 4.01 3.92 3kz4B1 PHE 730 H 0.16 0.13 -0.04 -0.55 8.34 8.03 3kz4B1 PHE 730 HA -0.00 0.16 0.65 -0.75 4.62 4.68 3kz4B1 PHE 730 HB2 0.00 0.01 -0.20 -0.04 3.15 2.93 3kz4B1 PHE 730 HB3 0.01 0.09 -0.15 -0.04 3.06 2.97 3kz4B1 PHE 730 HD2 0.00 -0.02 -0.26 -0.04 7.28 6.96 3kz4B1 PHE 730 HE2 0.01 -0.13 -0.13 -0.04 7.38 7.08 3kz4B1 PHE 730 HZ 0.01 0.03 -0.06 -0.04 7.32 7.25 3kz4B1 GLN 731 H 0.09 0.21 0.09 -0.55 8.47 8.31 3kz4B1 GLN 731 HA 0.04 0.01 0.31 -0.75 4.36 3.97 3kz4B1 GLN 731 HB2 0.05 0.00 0.05 -0.04 2.15 2.21 3kz4B1 GLN 731 HB3 0.03 0.02 0.04 -0.04 2.02 2.07 3kz4B1 GLN 731 HG2 0.02 -0.02 0.06 -0.04 2.40 2.42 3kz4B1 GLN 731 HG3 0.03 0.08 0.10 -0.04 2.39 2.56 3kz4B1 GLN 731 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 3kz4B1 GLN 731 HE22 0.01 0.07 0.01 -0.04 7.69 7.74 3kz4B1 GLN 732 H 0.02 0.19 0.18 -0.55 8.47 8.31 3kz4B1 GLN 732 HA 0.01 0.19 0.81 -0.75 4.36 4.61 3kz4B1 GLN 732 HB2 0.00 -0.01 0.10 -0.04 2.15 2.20 3kz4B1 GLN 732 HB3 -0.01 -0.08 -0.06 -0.04 2.02 1.83 3kz4B1 GLN 732 HG2 -0.02 -0.01 -0.11 -0.04 2.40 2.21 3kz4B1 GLN 732 HG3 0.03 0.16 -0.31 -0.04 2.39 2.23 3kz4B1 GLN 732 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 3kz4B1 GLN 732 HE22 0.03 0.02 -0.08 -0.04 7.69 7.62 3kz4B1 ILE 733 H -0.00 0.29 0.06 -0.55 8.25 8.05 3kz4B1 ILE 733 HA -0.01 0.19 0.94 -0.75 4.18 4.54 3kz4B1 ILE 733 HB -0.00 0.01 0.20 -0.04 1.89 2.05 3kz4B1 ILE 733 HG12 -0.00 0.04 -0.29 -0.04 1.49 1.20 3kz4B1 ILE 733 HG13 0.01 0.12 -0.24 -0.04 1.21 1.06 3kz4B1 ILE 733 HG23 -0.03 0.00 -0.15 -0.04 0.93 0.71 3kz4B1 ILE 733 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 3kz4B1 ASN 734 H -0.01 0.25 -0.00 -0.55 8.53 8.22 3kz4B1 ASN 734 HA -0.00 0.03 0.44 -0.75 4.76 4.47 3kz4B1 ASN 734 HB2 -0.00 0.11 0.14 -0.04 2.88 3.10 3kz4B1 ASN 734 HB3 0.00 -0.10 0.14 -0.04 2.79 2.79 3kz4B1 ASN 734 HD21 0.01 0.05 0.00 -0.04 7.03 7.05 3kz4B1 ASN 734 HD22 0.01 0.06 0.02 -0.04 7.74 7.79 3kz4B1 LEU 735 H 0.00 0.36 0.44 -0.55 8.37 8.63 3kz4B1 LEU 735 HA -0.00 0.09 0.41 -0.75 4.35 4.09 3kz4B1 LEU 735 HB2 0.02 -0.15 0.19 -0.04 1.64 1.66 3kz4B1 LEU 735 HB3 0.01 0.06 0.12 -0.04 1.64 1.78 3kz4B1 LEU 735 HG 0.01 0.41 0.43 -0.04 1.64 2.44 3kz4B1 LEU 735 HD13 0.01 -0.06 -0.13 -0.04 0.93 0.71 3kz4B1 LEU 735 HD23 0.00 -0.00 0.09 -0.04 0.89 0.94 3kz4B1 GLU 736 H 0.03 0.11 0.01 -0.55 8.60 8.19 3kz4B1 GLU 736 HA 0.04 0.05 0.39 -0.75 4.29 4.02 3kz4B1 GLU 736 HB2 0.07 -0.12 0.17 -0.04 2.09 2.17 3kz4B1 GLU 736 HB3 0.06 0.05 0.05 -0.04 1.99 2.11 3kz4B1 GLU 736 HG2 0.07 0.10 -0.01 -0.04 2.34 2.46 3kz4B1 GLU 736 HG3 0.14 -0.19 0.06 -0.04 2.34 2.32 3kz4B1 GLU 737 H 0.02 -0.06 -0.38 -0.55 8.60 7.63 3kz4B1 GLU 737 HA 0.01 0.06 0.21 -0.75 4.29 3.82 3kz4B1 GLU 737 HB2 0.01 -0.19 0.11 -0.04 2.09 1.97 3kz4B1 GLU 737 HB3 -0.02 0.04 -0.02 -0.04 1.99 1.95 3kz4B1 GLU 737 HG2 0.03 -0.01 0.03 -0.04 2.34 2.34 3kz4B1 GLU 737 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 3kz4B1 LEU 738 H -0.01 0.55 -0.80 -0.55 8.37 7.57 3kz4B1 LEU 738 HA -0.08 0.18 0.75 -0.75 4.35 4.44 3kz4B1 LEU 738 HB2 -0.04 0.03 -0.01 -0.04 1.64 1.58 3kz4B1 LEU 738 HB3 -0.02 -0.11 0.19 -0.04 1.64 1.65 3kz4B1 LEU 738 HG -0.07 -0.02 -0.25 -0.04 1.64 1.26 3kz4B1 LEU 738 HD13 -0.19 -0.01 -0.04 -0.04 0.93 0.66 3kz4B1 LEU 738 HD23 -0.04 -0.04 -0.07 -0.04 0.89 0.71 3kz4B1 MET 739 H -0.01 0.33 0.18 -0.55 8.47 8.42 3kz4B1 MET 739 HA 0.01 -0.04 0.40 -0.75 4.52 4.13 3kz4B1 MET 739 HB2 0.01 0.11 0.16 -0.04 2.15 2.38 3kz4B1 MET 739 HB3 0.01 0.00 0.17 -0.04 2.03 2.17 3kz4B1 MET 739 HG2 0.00 0.07 -0.55 -0.04 2.63 2.11 3kz4B1 MET 739 HG3 0.01 -0.03 0.01 -0.04 2.56 2.51 3kz4B1 MET 739 HE3 0.02 0.03 -0.04 -0.04 2.10 2.06 3kz4B1 ARG 740 H -0.00 0.48 -0.10 -0.55 8.46 8.28 3kz4B1 ARG 740 HA -0.03 0.01 0.45 -0.75 4.34 4.01 3kz4B1 ARG 740 HB2 -0.01 0.18 0.02 -0.04 1.90 2.04 3kz4B1 ARG 740 HB3 -0.08 0.01 0.15 -0.04 1.80 1.84 3kz4B1 ARG 740 HG2 -0.04 -0.09 0.06 -0.04 1.67 1.55 3kz4B1 ARG 740 HG3 -0.06 -0.05 0.03 -0.04 1.67 1.54 3kz4B1 ARG 740 HD2 -0.11 0.05 0.07 -0.04 3.22 3.18 3kz4B1 ARG 740 HD3 -0.07 0.02 0.08 -0.04 3.22 3.21 3kz4B1 THR 741 H 0.01 0.32 -0.86 -0.55 8.28 7.20 3kz4B1 THR 741 HA 0.02 0.02 0.60 -0.75 4.39 4.28 3kz4B1 THR 741 HB 0.10 -0.11 0.21 -0.04 4.32 4.48 3kz4B1 THR 741 HG23 -0.02 -0.06 -0.22 -0.04 1.22 0.88 3kz4B1 GLY 742 H 0.04 0.17 0.13 -0.55 8.43 8.22 3kz4B1 GLY 742 HA2 0.07 -0.12 0.42 -0.51 4.01 3.87 3kz4B1 GLY 742 HA3 0.12 0.08 0.42 -0.51 4.01 4.11 3kz4B1 ASP 743 H 0.11 0.06 0.16 -0.55 8.40 8.18 3kz4B1 ASP 743 HA -0.09 0.28 0.93 -0.75 4.63 4.99 3kz4B1 ASP 743 HB2 0.00 0.08 -0.00 -0.04 2.71 2.75 3kz4B1 ASP 743 HB3 0.06 0.07 0.07 -0.04 2.70 2.86 3kz4B1 TYR 744 H 0.00 -0.00 0.24 -0.55 8.29 7.98 3kz4B1 TYR 744 HA 0.00 0.27 0.76 -0.75 4.56 4.83 3kz4B1 TYR 744 HB2 0.01 -0.16 0.06 -0.04 3.06 2.93 3kz4B1 TYR 744 HB3 0.00 0.08 0.15 -0.04 2.98 3.16 3kz4B1 TYR 744 HD2 0.00 -0.26 -1.64 -0.04 7.15 5.20 3kz4B1 TYR 744 HE2 -0.00 0.16 -0.18 -0.04 6.85 6.79 3kz4B1 ALA 745 H 0.08 -0.03 0.08 -0.55 8.40 7.98 3kz4B1 ALA 745 HA 0.04 -0.02 0.33 -0.75 4.34 3.95 3kz4B1 ALA 745 HB3 0.05 0.16 0.06 -0.04 1.41 1.64 3kz4B1 GLN 746 H 0.05 0.08 -0.43 -0.55 8.47 7.62 3kz4B1 GLN 746 HA 0.03 0.14 0.34 -0.75 4.36 4.11 3kz4B1 GLN 746 HB2 0.01 0.09 0.08 -0.04 2.15 2.29 3kz4B1 GLN 746 HB3 -0.05 -0.13 0.09 -0.04 2.02 1.89 3kz4B1 GLN 746 HG2 -0.00 0.01 -0.31 -0.04 2.40 2.06 3kz4B1 GLN 746 HG3 0.01 0.04 -0.02 -0.04 2.39 2.38 3kz4B1 GLN 746 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 3kz4B1 GLN 746 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 3kz4B1 ILE 747 H -0.01 -0.01 -0.35 -0.55 8.25 7.33 3kz4B1 ILE 747 HA 0.02 0.11 0.31 -0.75 4.18 3.88 3kz4B1 ILE 747 HB 0.01 0.07 -0.01 -0.04 1.89 1.92 3kz4B1 ILE 747 HG12 0.04 0.07 -0.66 -0.04 1.49 0.90 3kz4B1 ILE 747 HG13 0.06 0.05 -0.16 -0.04 1.21 1.12 3kz4B1 ILE 747 HG23 -0.01 -0.05 -0.01 -0.04 0.93 0.81 3kz4B1 ILE 747 HD13 0.04 0.01 -0.11 -0.04 0.88 0.78 3kz4B1 THR 748 H 0.03 -0.23 -0.22 -0.55 8.28 7.31 3kz4B1 THR 748 HA 0.04 0.04 0.35 -0.75 4.39 4.07 3kz4B1 THR 748 HB 0.04 0.11 0.15 -0.04 4.32 4.57 3kz4B1 THR 748 HG23 0.03 0.02 -0.06 -0.04 1.22 1.17 3kz4B1 ASN 749 H 0.03 0.63 -0.22 -0.55 8.53 8.42 3kz4B1 ASN 749 HA 0.02 0.04 0.50 -0.75 4.76 4.56 3kz4B1 ASN 749 HB2 0.02 -0.02 0.05 -0.04 2.88 2.89 3kz4B1 ASN 749 HB3 0.02 0.09 0.13 -0.04 2.79 2.98 3kz4B1 ASN 749 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.98 3kz4B1 ASN 749 HD22 0.02 -0.01 -0.01 -0.04 7.74 7.70 3kz4B1 MET 750 H 0.02 0.48 0.04 -0.55 8.47 8.46 3kz4B1 MET 750 HA -0.01 0.02 0.25 -0.75 4.52 4.03 3kz4B1 MET 750 HB2 0.03 0.02 0.06 -0.04 2.15 2.22 3kz4B1 MET 750 HB3 0.02 0.05 -0.06 -0.04 2.03 1.99 3kz4B1 MET 750 HG2 0.01 -0.04 0.01 -0.04 2.63 2.56 3kz4B1 MET 750 HG3 0.02 0.31 0.08 -0.04 2.56 2.93 3kz4B1 MET 750 HE3 0.02 0.01 -0.05 -0.04 2.10 2.04 3kz4B1 LEU 751 H 0.05 0.61 -0.29 -0.55 8.37 8.20 3kz4B1 LEU 751 HA 0.13 0.06 0.43 -0.75 4.35 4.21 3kz4B1 LEU 751 HB2 0.10 -0.04 0.01 -0.04 1.64 1.67 3kz4B1 LEU 751 HB3 0.07 0.06 0.07 -0.04 1.64 1.80 3kz4B1 LEU 751 HG 0.11 0.02 -0.22 -0.04 1.64 1.51 3kz4B1 LEU 751 HD13 0.19 -0.00 0.03 -0.04 0.93 1.10 3kz4B1 LEU 751 HD23 0.13 -0.03 -0.15 -0.04 0.89 0.81 3kz4B1 LEU 752 H 0.04 0.40 -0.20 -0.55 8.37 8.06 3kz4B1 LEU 752 HA 0.04 0.01 0.44 -0.75 4.35 4.09 3kz4B1 LEU 752 HB2 0.03 0.23 0.26 -0.04 1.64 2.12 3kz4B1 LEU 752 HB3 0.01 0.01 0.25 -0.04 1.64 1.88 3kz4B1 LEU 752 HG 0.01 -0.02 -0.12 -0.04 1.64 1.47 3kz4B1 LEU 752 HD13 0.03 -0.01 0.06 -0.04 0.93 0.96 3kz4B1 LEU 752 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.83 3kz4B1 ASN 753 H -0.01 0.61 -0.01 -0.55 8.53 8.57 3kz4B1 ASN 753 HA -0.03 0.04 0.56 -0.75 4.76 4.59 3kz4B1 ASN 753 HB2 -0.03 0.03 0.03 -0.04 2.88 2.86 3kz4B1 ASN 753 HB3 -0.04 -0.01 0.13 -0.04 2.79 2.82 3kz4B1 ASN 753 HD21 -0.00 -0.06 -0.01 -0.04 7.03 6.92 3kz4B1 ASN 753 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.70 3kz4B1 ASN 754 H -0.04 0.09 -1.67 -0.55 8.53 6.36 3kz4B1 ASN 754 HA -0.21 0.17 0.35 -0.75 4.76 4.32 3kz4B1 ASN 754 HB2 -0.18 -0.04 -0.11 -0.04 2.88 2.51 3kz4B1 ASN 754 HB3 -0.70 -0.09 0.11 -0.04 2.79 2.07 3kz4B1 ASN 754 HD21 0.08 -0.09 0.06 -0.04 7.03 7.03 3kz4B1 ASN 754 HD22 0.01 -0.06 0.00 -0.04 7.74 7.66 3kz4B1 GLN 755 H -0.17 0.75 0.11 -0.55 8.47 8.61 3kz4B1 GLN 755 HA -0.24 0.21 0.92 -0.75 4.36 4.49 3kz4B1 GLN 755 HB2 -0.04 -0.12 -0.01 -0.04 2.15 1.94 3kz4B1 GLN 755 HB3 -0.05 -0.03 -0.00 -0.04 2.02 1.90 3kz4B1 GLN 755 HG2 -0.09 0.10 -0.15 -0.04 2.40 2.22 3kz4B1 GLN 755 HG3 -0.08 0.02 -0.35 -0.04 2.39 1.94 3kz4B1 GLN 755 HE21 -0.02 -0.09 -0.03 -0.04 6.97 6.79 3kz4B1 GLN 755 HE22 -0.04 0.06 -0.03 -0.04 7.69 7.65 3kz4B1 PRO 756 HA 0.21 0.29 0.53 -0.51 4.44 4.96 3kz4B1 PRO 756 HB2 0.12 -0.08 0.18 -0.04 2.28 2.46 3kz4B1 PRO 756 HB3 0.23 0.03 0.13 -0.04 2.02 2.37 3kz4B1 PRO 756 HG2 0.04 -0.02 0.13 -0.04 2.03 2.14 3kz4B1 PRO 756 HG3 0.07 0.15 0.11 -0.04 2.03 2.32 3kz4B1 PRO 756 HD2 -0.02 0.01 0.21 -0.04 3.68 3.85 3kz4B1 PRO 756 HD3 -0.10 0.24 0.27 -0.04 3.65 4.02 3kz4B1 VAL 757 H 0.14 0.32 0.36 -0.55 8.24 8.51 3kz4B1 VAL 757 HA 0.12 0.03 0.63 -0.75 4.13 4.16 3kz4B1 VAL 757 HB 0.09 -0.01 -0.08 -0.04 2.12 2.07 3kz4B1 VAL 757 HG13 0.05 -0.01 -0.03 -0.04 0.97 0.94 3kz4B1 VAL 757 HG23 0.07 0.14 -0.45 -0.04 0.95 0.66 3kz4B1 ALA 758 H 0.06 0.27 0.08 -0.55 8.40 8.26 3kz4B1 ALA 758 HA -0.02 0.29 1.05 -0.75 4.34 4.92 3kz4B1 ALA 758 HB3 -0.06 0.08 -0.06 -0.04 1.41 1.33 3kz4B1 LEU 759 H -0.02 0.42 0.20 -0.55 8.37 8.43 3kz4B1 LEU 759 HA 0.00 0.11 0.99 -0.75 4.35 4.70 3kz4B1 LEU 759 HB2 0.02 -0.11 0.17 -0.04 1.64 1.67 3kz4B1 LEU 759 HB3 0.02 0.02 0.09 -0.04 1.64 1.73 3kz4B1 LEU 759 HG 0.05 0.09 -0.04 -0.04 1.64 1.70 3kz4B1 LEU 759 HD13 0.13 -0.02 -0.01 -0.04 0.93 0.99 3kz4B1 LEU 759 HD23 0.06 0.07 -0.30 -0.04 0.89 0.68 3kz4B1 VAL 760 H -0.01 0.21 0.10 -0.55 8.24 7.99 3kz4B1 VAL 760 HA -0.06 0.28 0.94 -0.75 4.13 4.54 3kz4B1 VAL 760 HB -0.02 -0.11 -0.01 -0.04 2.12 1.93 3kz4B1 VAL 760 HG13 -0.06 0.02 -0.06 -0.04 0.97 0.83 3kz4B1 VAL 760 HG23 -0.07 0.02 -0.15 -0.04 0.95 0.70 3kz4B1 GLY 761 H -0.01 0.20 0.22 -0.55 8.43 8.30 3kz4B1 GLY 761 HA2 0.02 0.04 0.41 -0.51 4.01 3.97 3kz4B1 GLY 761 HA3 0.02 0.09 1.11 -0.51 4.01 4.71 3kz4B1 ALA 762 H 0.04 -0.09 0.20 -0.55 8.40 8.01 3kz4B1 ALA 762 HA 0.04 0.27 0.39 -0.75 4.34 4.28 3kz4B1 ALA 762 HB3 0.04 -0.03 0.01 -0.04 1.41 1.40 3kz4B1 LEU 763 H 0.04 0.38 0.32 -0.55 8.37 8.57 3kz4B1 LEU 763 HA 0.03 -0.01 0.49 -0.75 4.35 4.11 3kz4B1 LEU 763 HB2 0.04 0.06 -0.20 -0.04 1.64 1.49 3kz4B1 LEU 763 HB3 0.04 0.02 -0.09 -0.04 1.64 1.57 3kz4B1 LEU 763 HG 0.02 0.00 -0.11 -0.04 1.64 1.51 3kz4B1 LEU 763 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 3kz4B1 LEU 763 HD23 0.01 -0.02 0.15 -0.04 0.89 0.98 3kz4B1 PRO 764 HA 0.06 0.09 0.37 -0.51 4.44 4.46 3kz4B1 PRO 764 HB2 0.02 -0.12 0.20 -0.04 2.28 2.34 3kz4B1 PRO 764 HB3 0.00 0.06 0.13 -0.04 2.02 2.17 3kz4B1 PRO 764 HG2 -0.01 0.03 -0.03 -0.04 2.03 1.98 3kz4B1 PRO 764 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 3kz4B1 PRO 764 HD2 0.01 0.23 0.11 -0.04 3.68 3.98 3kz4B1 PRO 764 HD3 0.02 0.06 0.17 -0.04 3.65 3.85 3kz4B1 PHE 765 H 0.05 0.04 0.05 -0.55 8.34 7.93 3kz4B1 PHE 765 HA 0.00 0.01 0.31 -0.75 4.62 4.19 3kz4B1 PHE 765 HB2 0.02 -0.05 0.20 -0.04 3.15 3.27 3kz4B1 PHE 765 HB3 0.01 0.45 0.48 -0.04 3.06 3.96 3kz4B1 PHE 765 HD2 0.02 -0.06 -0.04 -0.04 7.28 7.16 3kz4B1 PHE 765 HE2 0.06 0.02 -0.07 -0.04 7.38 7.36 3kz4B1 PHE 765 HZ 0.12 -0.02 -0.04 -0.04 7.32 7.34 3kz4B1 VAL 766 H 0.02 0.33 0.15 -0.55 8.24 8.19 3kz4B1 VAL 766 HA -0.54 0.15 1.01 -0.75 4.13 3.99 3kz4B1 VAL 766 HB -0.11 0.09 0.07 -0.04 2.12 2.13 3kz4B1 VAL 766 HG13 -0.16 0.00 -0.13 -0.04 0.97 0.64 3kz4B1 VAL 766 HG23 -0.12 -0.04 -0.21 -0.04 0.95 0.53 3kz4B1 THR 767 H -0.47 0.15 0.15 -0.55 8.28 7.55 3kz4B1 THR 767 HA 0.00 0.18 0.61 -0.75 4.39 4.43 3kz4B1 THR 767 HB -0.00 -0.03 0.07 -0.04 4.32 4.31 3kz4B1 THR 767 HG23 0.05 0.02 -0.00 -0.04 1.22 1.24 3kz4B1 ASP 768 H -0.06 0.14 0.36 -0.55 8.40 8.30 3kz4B1 ASP 768 HA -0.13 0.06 0.65 -0.75 4.63 4.46 3kz4B1 ASP 768 HB2 -0.23 0.17 -0.24 -0.04 2.71 2.37 3kz4B1 ASP 768 HB3 -0.42 0.01 -0.00 -0.04 2.70 2.25 3kz4B1 SER 769 H -0.13 0.13 0.16 -0.55 8.46 8.07 3kz4B1 SER 769 HA -0.03 0.33 0.75 -0.75 4.49 4.78 3kz4B1 SER 769 HB2 -0.09 -0.05 0.10 -0.04 3.95 3.87 3kz4B1 SER 769 HB3 -0.02 0.01 0.17 -0.04 3.93 4.05 3kz4B1 SER 770 H -0.26 0.06 -0.06 -0.55 8.46 7.66 3kz4B1 SER 770 HA -1.33 0.04 0.46 -0.75 4.49 2.90 3kz4B1 SER 770 HB2 -0.24 0.03 0.15 -0.04 3.95 3.85 3kz4B1 SER 770 HB3 -0.41 -0.12 0.05 -0.04 3.93 3.41 3kz4B1 VAL 771 H -0.31 0.21 0.31 -0.55 8.24 7.90 3kz4B1 VAL 771 HA 0.13 0.10 0.31 -0.75 4.13 3.92 3kz4B1 VAL 771 HB 0.49 -0.07 0.30 -0.04 2.12 2.80 3kz4B1 VAL 771 HG13 0.26 -0.04 -0.13 -0.04 0.97 1.02 3kz4B1 VAL 771 HG23 0.11 0.03 0.06 -0.04 0.95 1.11 3kz4B1 ILE 772 H 0.54 0.04 -0.17 -0.55 8.25 8.11 3kz4B1 ILE 772 HA 0.14 0.10 0.25 -0.75 4.18 3.92 3kz4B1 ILE 772 HB 0.48 0.01 0.07 -0.04 1.89 2.41 3kz4B1 ILE 772 HG12 0.09 0.02 -0.22 -0.04 1.49 1.33 3kz4B1 ILE 772 HG13 0.08 0.04 -0.00 -0.04 1.21 1.28 3kz4B1 ILE 772 HG23 0.15 0.00 -0.07 -0.04 0.93 0.97 3kz4B1 ILE 772 HD13 0.10 0.01 -0.04 -0.04 0.88 0.91 3kz4B1 SER 773 H -0.01 -0.00 -0.35 -0.55 8.46 7.55 3kz4B1 SER 773 HA 0.05 0.01 0.27 -0.75 4.49 4.07 3kz4B1 SER 773 HB2 0.02 0.31 0.10 -0.04 3.95 4.34 3kz4B1 SER 773 HB3 -0.02 -0.04 -0.06 -0.04 3.93 3.77 3kz4B1 LEU 774 H 0.36 0.35 -0.15 -0.55 8.37 8.39 3kz4B1 LEU 774 HA 0.21 -0.11 0.30 -0.75 4.35 3.99 3kz4B1 LEU 774 HB2 0.12 0.03 0.09 -0.04 1.64 1.84 3kz4B1 LEU 774 HB3 0.13 0.10 0.04 -0.04 1.64 1.87 3kz4B1 LEU 774 HG -0.54 -0.02 -0.04 -0.04 1.64 1.00 3kz4B1 LEU 774 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.83 3kz4B1 LEU 774 HD23 -0.10 -0.02 -0.21 -0.04 0.89 0.52 3kz4B1 ILE 775 H 0.12 0.38 -0.30 -0.55 8.25 7.90 3kz4B1 ILE 775 HA 0.04 -0.01 0.45 -0.75 4.18 3.90 3kz4B1 ILE 775 HB 0.04 0.26 0.21 -0.04 1.89 2.36 3kz4B1 ILE 775 HG12 -0.09 -0.06 0.01 -0.04 1.49 1.31 3kz4B1 ILE 775 HG13 -0.07 -0.02 0.05 -0.04 1.21 1.14 3kz4B1 ILE 775 HG23 -0.03 -0.03 -0.12 -0.04 0.93 0.71 3kz4B1 ILE 775 HD13 0.14 0.00 -0.06 -0.04 0.88 0.92 3kz4B1 ALA 776 H 0.07 0.66 -0.11 -0.55 8.40 8.48 3kz4B1 ALA 776 HA 0.03 0.14 0.75 -0.75 4.34 4.50 3kz4B1 ALA 776 HB3 0.04 -0.03 0.10 -0.04 1.41 1.47 3kz4B1 LYS 777 H 0.05 0.39 -0.55 -0.55 8.42 7.76 3kz4B1 LYS 777 HA 0.06 0.06 0.35 -0.75 4.32 4.03 3kz4B1 LYS 777 HB2 0.01 0.04 -0.05 -0.04 1.87 1.82 3kz4B1 LYS 777 HB3 -0.01 -0.12 0.18 -0.04 1.79 1.81 3kz4B1 LYS 777 HG2 -0.01 -0.05 0.06 -0.04 1.46 1.43 3kz4B1 LYS 777 HG3 0.00 0.05 0.17 -0.04 1.46 1.64 3kz4B1 LYS 777 HD2 0.02 0.16 0.04 -0.04 1.69 1.87 3kz4B1 LYS 777 HD3 0.01 -0.04 0.02 -0.04 1.68 1.62 3kz4B1 LYS 777 HE2 0.01 -0.07 0.05 -0.04 2.99 2.94 3kz4B1 LYS 777 HE3 0.02 0.05 0.11 -0.04 2.99 3.13 3kz4B1 LEU 778 H 0.13 0.18 -0.44 -0.55 8.37 7.70 3kz4B1 LEU 778 HA 0.06 0.14 0.43 -0.75 4.35 4.22 3kz4B1 LEU 778 HB2 0.07 -0.09 -0.03 -0.04 1.64 1.56 3kz4B1 LEU 778 HB3 0.02 -0.03 -0.02 -0.04 1.64 1.58 3kz4B1 LEU 778 HG 0.07 0.15 -0.05 -0.04 1.64 1.76 3kz4B1 LEU 778 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.81 3kz4B1 LEU 778 HD23 0.03 0.04 0.04 -0.04 0.89 0.95 3kz4B1 ASP 779 H 0.23 0.10 -0.22 -0.55 8.40 7.96 3kz4B1 ASP 779 HA 0.18 0.01 0.26 -0.75 4.63 4.32 3kz4B1 ASP 779 HB2 0.13 0.08 0.03 -0.04 2.71 2.91 3kz4B1 ASP 779 HB3 0.35 0.01 0.01 -0.04 2.70 3.03 3kz4B1 ALA 780 H 0.02 0.46 -0.88 -0.55 8.40 7.46 3kz4B1 ALA 780 HA -0.32 0.11 0.65 -0.75 4.34 4.02 3kz4B1 ALA 780 HB3 -0.12 0.02 0.08 -0.04 1.41 1.36 3kz4B1 THR 781 H 0.10 0.81 -0.02 -0.55 8.28 8.62 3kz4B1 THR 781 HA 0.08 0.12 0.59 -0.75 4.39 4.43 3kz4B1 THR 781 HB 0.09 -0.20 0.30 -0.04 4.32 4.47 3kz4B1 THR 781 HG23 0.05 0.00 0.01 -0.04 1.22 1.24 3kz4B1 VAL 782 H 0.10 0.15 0.09 -0.55 8.24 8.03 3kz4B1 VAL 782 HA 0.01 -0.00 0.36 -0.75 4.13 3.75 3kz4B1 VAL 782 HB -0.34 0.03 -0.16 -0.04 2.12 1.61 3kz4B1 VAL 782 HG13 -0.13 0.15 -0.01 -0.04 0.97 0.93 3kz4B1 VAL 782 HG23 0.11 -0.01 -0.05 -0.04 0.95 0.96 3kz4B1 PHE 783 H 0.85 0.00 -0.03 -0.55 8.34 8.60 3kz4B1 PHE 783 HA 0.01 -0.04 0.37 -0.75 4.62 4.20 3kz4B1 PHE 783 HB2 -0.00 0.16 0.07 -0.04 3.15 3.33 3kz4B1 PHE 783 HB3 0.01 -0.07 -0.03 -0.04 3.06 2.93 3kz4B1 PHE 783 HD2 -0.01 -0.02 -0.28 -0.04 7.28 6.93 3kz4B1 PHE 783 HE2 -0.01 -0.03 -0.11 -0.04 7.38 7.20 3kz4B1 PHE 783 HZ -0.00 -0.07 -0.05 -0.04 7.32 7.16 3kz4B1 ALA 784 H 0.17 0.38 -0.16 -0.55 8.40 8.24 3kz4B1 ALA 784 HA 0.09 0.02 0.28 -0.75 4.34 3.97 3kz4B1 ALA 784 HB3 0.06 -0.01 -0.02 -0.04 1.41 1.40 3kz4B1 GLN 785 H 0.03 0.21 -0.58 -0.55 8.47 7.58 3kz4B1 GLN 785 HA 0.01 -0.05 0.20 -0.75 4.36 3.77 3kz4B1 GLN 785 HB2 -0.03 0.41 0.18 -0.04 2.15 2.67 3kz4B1 GLN 785 HB3 -0.04 -0.26 0.20 -0.04 2.02 1.88 3kz4B1 GLN 785 HG2 -0.03 0.07 0.08 -0.04 2.40 2.47 3kz4B1 GLN 785 HG3 -0.01 -0.02 0.01 -0.04 2.39 2.32 3kz4B1 GLN 785 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 3kz4B1 GLN 785 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 3kz4B1 ILE 786 H -0.02 0.09 0.06 -0.55 8.25 7.83 3kz4B1 ILE 786 HA -0.00 0.03 0.42 -0.75 4.18 3.87 3kz4B1 ILE 786 HB 0.01 -0.03 -0.05 -0.04 1.89 1.78 3kz4B1 ILE 786 HG12 0.01 0.03 -0.45 -0.04 1.49 1.04 3kz4B1 ILE 786 HG13 0.04 -0.21 -0.21 -0.04 1.21 0.78 3kz4B1 ILE 786 HG23 -0.02 -0.01 0.00 -0.04 0.93 0.87 3kz4B1 ILE 786 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.79 3kz4B1 VAL 787 H 0.03 0.13 -0.06 -0.55 8.24 7.79 3kz4B1 VAL 787 HA 0.03 -0.16 0.27 -0.75 4.13 3.51 3kz4B1 VAL 787 HB 0.03 0.15 0.07 -0.04 2.12 2.32 3kz4B1 VAL 787 HG13 0.03 -0.05 0.01 -0.04 0.97 0.92 3kz4B1 VAL 787 HG23 0.05 0.00 0.03 -0.04 0.95 0.99 3kz4B1 LYS 788 H 0.02 0.67 -0.50 -0.55 8.42 8.06 3kz4B1 LYS 788 HA 0.02 -0.07 0.35 -0.75 4.32 3.86 3kz4B1 LYS 788 HB2 0.01 0.02 -0.09 -0.04 1.87 1.76 3kz4B1 LYS 788 HB3 0.01 -0.06 -0.05 -0.04 1.79 1.65 3kz4B1 LYS 788 HG2 0.01 -0.02 0.03 -0.04 1.46 1.44 3kz4B1 LYS 788 HG3 0.01 0.02 -0.04 -0.04 1.46 1.41 3kz4B1 LYS 788 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.58 3kz4B1 LYS 788 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 3kz4B1 LYS 788 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 3kz4B1 LYS 788 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 3kz4B1 LEU 789 H 0.01 0.79 -0.04 -0.55 8.37 8.59 3kz4B1 LEU 789 HA 0.02 0.05 0.51 -0.75 4.35 4.17 3kz4B1 LEU 789 HB2 0.01 0.04 -0.29 -0.04 1.64 1.35 3kz4B1 LEU 789 HB3 0.01 -0.09 -0.09 -0.04 1.64 1.43 3kz4B1 LEU 789 HG 0.01 0.07 0.09 -0.04 1.64 1.77 3kz4B1 LEU 789 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.84 3kz4B1 LEU 789 HD23 0.01 -0.05 0.03 -0.04 0.89 0.84 3kz4B1 ARG 790 H 0.02 0.10 0.06 -0.55 8.46 8.09 3kz4B1 ARG 790 HA 0.02 0.00 0.24 -0.75 4.34 3.85 3kz4B1 ARG 790 HB2 0.03 0.02 0.18 -0.04 1.90 2.09 3kz4B1 ARG 790 HB3 0.02 0.02 0.10 -0.04 1.80 1.89 3kz4B1 ARG 790 HG2 0.02 0.08 0.14 -0.04 1.67 1.87 3kz4B1 ARG 790 HG3 0.01 -0.16 0.20 -0.04 1.67 1.68 3kz4B1 ARG 790 HD2 0.04 -0.16 0.07 -0.04 3.22 3.13 3kz4B1 ARG 790 HD3 0.01 0.08 -0.06 -0.04 3.22 3.21 3kz4B1 LYS 791 H 0.01 0.07 0.10 -0.55 8.42 8.05 3kz4B1 LYS 791 HA 0.01 0.01 0.40 -0.75 4.32 3.98 3kz4B1 LYS 791 HB2 0.00 0.21 -0.23 -0.04 1.87 1.81 3kz4B1 LYS 791 HB3 -0.00 -0.32 0.37 -0.04 1.79 1.80 3kz4B1 LYS 791 HG2 0.00 0.03 0.06 -0.04 1.46 1.51 3kz4B1 LYS 791 HG3 0.00 -0.16 0.08 -0.04 1.46 1.33 3kz4B1 LYS 791 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 3kz4B1 LYS 791 HD3 0.01 -0.00 0.06 -0.04 1.68 1.70 3kz4B1 LYS 791 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 3kz4B1 LYS 791 HE3 0.01 0.05 -0.09 -0.04 2.99 2.91 3kz4B1 VAL 792 H -0.01 0.16 0.26 -0.55 8.24 8.11 3kz4B1 VAL 792 HA -0.02 0.05 0.27 -0.75 4.13 3.68 3kz4B1 VAL 792 HB -0.02 -0.02 0.15 -0.04 2.12 2.19 3kz4B1 VAL 792 HG13 -0.00 0.02 -0.52 -0.04 0.97 0.43 3kz4B1 VAL 792 HG23 0.00 0.06 0.01 -0.04 0.95 0.98 3kz4B1 ASP 793 H -0.00 0.05 -0.05 -0.55 8.40 7.85 3kz4B1 ASP 793 HA 0.00 0.15 0.47 -0.75 4.63 4.49 3kz4B1 ASP 793 HB2 -0.00 -0.06 0.12 -0.04 2.71 2.72 3kz4B1 ASP 793 HB3 0.00 0.06 0.05 -0.04 2.70 2.77 3kz4B1 THR 794 H -0.02 0.02 -0.01 -0.55 8.28 7.73 3kz4B1 THR 794 HA -0.03 0.10 0.32 -0.75 4.39 4.03 3kz4B1 THR 794 HB -0.03 0.05 0.19 -0.04 4.32 4.49 3kz4B1 THR 794 HG23 -0.01 -0.01 0.09 -0.04 1.22 1.25 3kz4B1 LEU 795 H -0.04 0.78 -0.43 -0.55 8.37 8.13 3kz4B1 LEU 795 HA -0.13 0.27 1.02 -0.75 4.35 4.77 3kz4B1 LEU 795 HB2 -0.09 -0.07 -0.16 -0.04 1.64 1.28 3kz4B1 LEU 795 HB3 -0.09 0.04 0.12 -0.04 1.64 1.68 3kz4B1 LEU 795 HG -0.30 -0.03 -0.10 -0.04 1.64 1.17 3kz4B1 LEU 795 HD13 -0.35 -0.00 -0.18 -0.04 0.93 0.35 3kz4B1 LEU 795 HD23 -0.18 -0.02 -0.04 -0.04 0.89 0.61 3kz4B1 LYS 796 H -0.07 0.15 -0.31 -0.55 8.42 7.64 3kz4B1 LYS 796 HA -0.03 -0.03 0.48 -0.75 4.32 3.99 3kz4B1 LYS 796 HB2 -0.06 -0.01 0.09 -0.04 1.87 1.85 3kz4B1 LYS 796 HB3 -0.06 0.06 -0.04 -0.04 1.79 1.71 3kz4B1 LYS 796 HG2 -0.03 -0.01 0.03 -0.04 1.46 1.40 3kz4B1 LYS 796 HG3 -0.04 -0.04 -0.01 -0.04 1.46 1.34 3kz4B1 LYS 796 HD2 -0.05 -0.01 -0.00 -0.04 1.69 1.58 3kz4B1 LYS 796 HD3 -0.07 0.04 -0.02 -0.04 1.68 1.59 3kz4B1 LYS 796 HE2 -0.04 0.03 -0.00 -0.04 2.99 2.94 3kz4B1 LYS 796 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 3kz4B1 PRO 797 HA -0.04 0.11 0.54 -0.51 4.44 4.54 3kz4B1 PRO 797 HB2 0.11 0.06 -0.08 -0.04 2.28 2.33 3kz4B1 PRO 797 HB3 -0.02 0.08 -0.02 -0.04 2.02 2.01 3kz4B1 PRO 797 HG2 0.13 -0.10 -0.13 -0.04 2.03 1.89 3kz4B1 PRO 797 HG3 0.08 0.08 -0.15 -0.04 2.03 2.00 3kz4B1 PRO 797 HD2 0.04 -0.28 0.25 -0.04 3.68 3.64 3kz4B1 PRO 797 HD3 -0.01 0.51 0.31 -0.04 3.65 4.41 3kz4B1 ILE 798 H 0.16 0.18 0.09 -0.55 8.25 8.13 3kz4B1 ILE 798 HA 0.02 0.36 1.32 -0.75 4.18 5.12 3kz4B1 ILE 798 HB -0.01 -0.05 -0.19 -0.04 1.89 1.60 3kz4B1 ILE 798 HG12 0.10 -0.03 -0.09 -0.04 1.49 1.43 3kz4B1 ILE 798 HG13 0.18 0.02 0.07 -0.04 1.21 1.44 3kz4B1 ILE 798 HG23 -0.15 0.03 -0.11 -0.04 0.93 0.65 3kz4B1 ILE 798 HD13 0.06 0.01 -0.36 -0.04 0.88 0.54 3kz4B1 LEU 799 H 0.03 0.74 0.32 -0.55 8.37 8.91 3kz4B1 LEU 799 HA 0.26 0.14 0.79 -0.75 4.35 4.79 3kz4B1 LEU 799 HB2 0.26 0.03 -0.20 -0.04 1.64 1.70 3kz4B1 LEU 799 HB3 0.37 0.00 -0.08 -0.04 1.64 1.89 3kz4B1 LEU 799 HG 0.12 0.06 -0.11 -0.04 1.64 1.67 3kz4B1 LEU 799 HD13 0.39 -0.02 -0.25 -0.04 0.93 1.00 3kz4B1 LEU 799 HD23 0.17 -0.03 0.05 -0.04 0.89 1.04 3kz4B1 TYR 800 H 0.42 0.13 0.14 -0.55 8.29 8.42 3kz4B1 TYR 800 HA 0.05 0.24 1.10 -0.75 4.56 5.19 3kz4B1 TYR 800 HB2 0.05 -0.02 0.24 -0.04 3.06 3.29 3kz4B1 TYR 800 HB3 0.03 0.07 0.02 -0.04 2.98 3.06 3kz4B1 TYR 800 HD2 0.03 0.01 -0.12 -0.04 7.15 7.03 3kz4B1 TYR 800 HE2 0.02 -0.03 -0.11 -0.04 6.85 6.70 3kz4B1 LYS 801 H 0.10 0.02 0.13 -0.55 8.42 8.12 3kz4B1 LYS 801 HA 0.17 0.10 0.40 -0.75 4.32 4.24 3kz4B1 LYS 801 HB2 0.14 -0.02 0.08 -0.04 1.87 2.03 3kz4B1 LYS 801 HB3 0.04 -0.08 0.15 -0.04 1.79 1.84 3kz4B1 LYS 801 HG2 -0.04 -0.06 -0.07 -0.04 1.46 1.24 3kz4B1 LYS 801 HG3 -0.08 0.13 -0.01 -0.04 1.46 1.46 3kz4B1 LYS 801 HD2 -0.08 0.01 0.00 -0.04 1.69 1.59 3kz4B1 LYS 801 HD3 -0.03 -0.07 0.00 -0.04 1.68 1.55 3kz4B1 LYS 801 HE2 -0.02 -0.07 -0.02 -0.04 2.99 2.84 3kz4B1 LYS 801 HE3 -0.22 0.11 0.00 -0.04 2.99 2.85 3kz4B1 ILE 802 H 0.11 0.62 0.32 -0.55 8.25 8.76 3kz4B1 ILE 802 HA 0.04 0.10 1.09 -0.75 4.18 4.65 3kz4B1 ILE 802 HB 0.12 0.26 0.23 -0.04 1.89 2.46 3kz4B1 ILE 802 HG12 0.08 0.04 -0.08 -0.04 1.49 1.49 3kz4B1 ILE 802 HG13 0.14 -0.01 -0.37 -0.04 1.21 0.92 3kz4B1 ILE 802 HG23 0.08 -0.05 -0.15 -0.04 0.93 0.78 3kz4B1 ILE 802 HD13 0.12 -0.03 -0.18 -0.04 0.88 0.74 3kz4B1 ASN 803 H -0.08 0.20 0.13 -0.55 8.53 8.23 3kz4B1 ASN 803 HA -0.30 0.14 0.94 -0.75 4.76 4.78 3kz4B1 ASN 803 HB2 -1.46 0.06 -0.06 -0.04 2.88 1.38 3kz4B1 ASN 803 HB3 -1.14 0.19 -0.16 -0.04 2.79 1.64 3kz4B1 ASN 803 HD21 0.02 -0.07 -0.03 -0.04 7.03 6.91 3kz4B1 ASN 803 HD22 -0.15 0.16 -0.11 -0.04 7.74 7.60 3kz4B1 SER 804 H -0.21 0.44 0.10 -0.55 8.46 8.24 3kz4B1 SER 804 HA -1.42 0.06 0.38 -0.75 4.49 2.75 3kz4B1 SER 804 HB2 -0.12 -0.02 -0.11 -0.04 3.95 3.66 3kz4B1 SER 804 HB3 -0.12 0.12 -0.40 -0.04 3.93 3.49 3kz4B1 ASP 805 H -0.37 0.60 0.06 -0.55 8.40 8.14 3kz4B1 ASP 805 HA -0.16 0.10 0.38 -0.75 4.63 4.20 3kz4B1 ASP 805 HB2 -0.03 0.23 -0.03 -0.04 2.71 2.84 3kz4B1 ASP 805 HB3 0.02 -0.16 -0.11 -0.04 2.70 2.41 3kz4B1 SER 806 H -0.00 0.18 0.02 -0.55 8.46 8.11 3kz4B1 SER 806 HA 0.01 0.06 0.29 -0.75 4.49 4.09 3kz4B1 SER 806 HB2 0.00 0.04 0.06 -0.04 3.95 4.01 3kz4B1 SER 806 HB3 0.01 0.02 0.19 -0.04 3.93 4.11 3kz4B1 ASN 807 H -0.02 0.26 -1.35 -0.55 8.53 6.88 3kz4B1 ASN 807 HA 0.12 0.13 1.03 -0.75 4.76 5.28 3kz4B1 ASN 807 HB2 0.30 0.07 0.14 -0.04 2.88 3.34 3kz4B1 ASN 807 HB3 0.28 -0.04 0.10 -0.04 2.79 3.09 3kz4B1 ASN 807 HD21 0.02 0.23 0.17 -0.04 7.03 7.40 3kz4B1 ASN 807 HD22 0.02 0.08 0.22 -0.04 7.74 8.01 3kz4B1 ASP 808 H 0.17 0.23 0.03 -0.55 8.40 8.29 3kz4B1 ASP 808 HA 0.11 0.10 0.37 -0.75 4.63 4.46 3kz4B1 ASP 808 HB2 0.11 -0.00 -0.02 -0.04 2.71 2.75 3kz4B1 ASP 808 HB3 0.08 0.05 0.12 -0.04 2.70 2.91 3kz4B1 PHE 809 H 0.52 -0.03 -0.86 -0.55 8.34 7.42 3kz4B1 PHE 809 HA 0.06 0.10 0.48 -0.75 4.62 4.50 3kz4B1 PHE 809 HB2 0.09 0.15 0.19 -0.04 3.15 3.54 3kz4B1 PHE 809 HB3 0.04 -0.02 0.33 -0.04 3.06 3.37 3kz4B1 PHE 809 HD2 0.03 -0.10 0.05 -0.04 7.28 7.22 3kz4B1 PHE 809 HE2 0.01 0.06 0.00 -0.04 7.38 7.41 3kz4B1 PHE 809 HZ 0.01 0.08 0.00 -0.04 7.32 7.37 3kz4B1 TYR 810 H 0.23 0.47 -0.33 -0.55 8.29 8.11 3kz4B1 TYR 810 HA 0.11 0.28 1.05 -0.75 4.56 5.24 3kz4B1 TYR 810 HB2 0.05 0.13 0.07 -0.04 3.06 3.26 3kz4B1 TYR 810 HB3 0.04 -0.05 0.22 -0.04 2.98 3.15 3kz4B1 TYR 810 HD2 0.04 0.08 -0.09 -0.04 7.15 7.14 3kz4B1 TYR 810 HE2 -0.07 0.03 -0.12 -0.04 6.85 6.65 3kz4B1 LEU 811 H 0.02 0.20 -0.58 -0.55 8.37 7.46 3kz4B1 LEU 811 HA 0.10 0.10 0.53 -0.75 4.35 4.32 3kz4B1 LEU 811 HB2 -0.12 0.02 0.18 -0.04 1.64 1.68 3kz4B1 LEU 811 HB3 -0.04 0.04 0.09 -0.04 1.64 1.69 3kz4B1 LEU 811 HG -0.09 -0.06 -0.02 -0.04 1.64 1.43 3kz4B1 LEU 811 HD13 -0.10 0.01 0.01 -0.04 0.93 0.80 3kz4B1 LEU 811 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.70 3kz4B1 VAL 812 H 0.03 0.44 -0.47 -0.55 8.24 7.70 3kz4B1 VAL 812 HA 0.49 0.26 0.84 -0.75 4.13 4.96 3kz4B1 VAL 812 HB 0.10 0.07 -0.11 -0.04 2.12 2.13 3kz4B1 VAL 812 HG13 -1.03 -0.16 -0.06 -0.04 0.97 -0.32 3kz4B1 VAL 812 HG23 -0.38 0.03 -0.26 -0.04 0.95 0.29 3kz4B1 ALA 813 H -0.07 0.19 0.09 -0.55 8.40 8.06 3kz4B1 ALA 813 HA 0.05 0.22 0.55 -0.75 4.34 4.41 3kz4B1 ALA 813 HB3 0.08 0.02 0.13 -0.04 1.41 1.59 3kz4B1 ASN 814 H 0.25 -0.06 -0.92 -0.55 8.53 7.25 3kz4B1 ASN 814 HA 0.07 0.16 0.67 -0.75 4.76 4.90 3kz4B1 ASN 814 HB2 0.40 -0.00 -0.11 -0.04 2.88 3.13 3kz4B1 ASN 814 HB3 0.04 0.01 0.06 -0.04 2.79 2.86 3kz4B1 ASN 814 HD21 0.12 0.03 -0.04 -0.04 7.03 7.11 3kz4B1 ASN 814 HD22 0.09 0.07 -0.08 -0.04 7.74 7.77 3kz4B1 TYR 815 H 0.41 0.42 -0.21 -0.55 8.29 8.36 3kz4B1 TYR 815 HA 0.07 0.12 0.86 -0.75 4.56 4.86 3kz4B1 TYR 815 HB2 0.13 0.06 -0.03 -0.04 3.06 3.18 3kz4B1 TYR 815 HB3 0.04 0.07 -0.07 -0.04 2.98 2.97 3kz4B1 TYR 815 HD2 -0.00 -0.12 -0.23 -0.04 7.15 6.75 3kz4B1 TYR 815 HE2 -0.03 -0.03 -0.08 -0.04 6.85 6.66 3kz4B1 ASP 816 H 0.14 0.10 0.07 -0.55 8.40 8.17 3kz4B1 ASP 816 HA 0.14 0.03 0.41 -0.75 4.63 4.45 3kz4B1 ASP 816 HB2 0.10 0.01 0.02 -0.04 2.71 2.80 3kz4B1 ASP 816 HB3 0.08 0.00 0.11 -0.04 2.70 2.85 3kz4B1 TRP 817 H 0.17 0.23 0.28 -0.55 7.97 8.10 3kz4B1 TRP 817 HA 0.03 -0.01 0.39 -0.75 4.62 4.27 3kz4B1 TRP 817 HB2 0.03 0.10 0.14 -0.04 3.23 3.46 3kz4B1 TRP 817 HB3 0.04 0.13 -0.60 -0.04 3.23 2.76 3kz4B1 TRP 817 HD1 0.00 -0.09 0.13 -0.04 7.22 7.21 3kz4B1 TRP 817 HE1 -0.02 -0.01 -0.06 -0.04 10.20 10.07 3kz4B1 TRP 817 HE3 -0.03 0.27 -0.02 -0.04 7.59 7.76 3kz4B1 TRP 817 HZ2 -0.05 -0.06 -0.09 -0.04 7.44 7.21 3kz4B1 TRP 817 HZ3 -0.16 -0.16 0.11 -0.04 7.13 6.88 3kz4B1 TRP 817 HH2 -0.10 -0.04 -0.06 -0.04 7.19 6.95 3kz4B1 VAL 818 H 0.21 0.21 0.15 -0.55 8.24 8.25 3kz4B1 VAL 818 HA -0.47 0.22 0.92 -0.75 4.13 4.05 3kz4B1 VAL 818 HB -0.03 0.01 -0.08 -0.04 2.12 1.98 3kz4B1 VAL 818 HG13 -0.09 0.02 0.05 -0.04 0.97 0.91 3kz4B1 VAL 818 HG23 0.02 0.01 -0.19 -0.04 0.95 0.75 3kz4B1 PRO 819 HA -0.08 -0.00 0.43 -0.51 4.44 4.27 3kz4B1 PRO 819 HB2 -0.10 -0.11 0.25 -0.04 2.28 2.27 3kz4B1 PRO 819 HB3 -0.10 0.04 0.06 -0.04 2.02 1.98 3kz4B1 PRO 819 HG2 0.06 0.08 0.07 -0.04 2.03 2.20 3kz4B1 PRO 819 HG3 -0.34 0.04 0.04 -0.04 2.03 1.74 3kz4B1 PRO 819 HD2 -0.16 0.14 0.23 -0.04 3.68 3.85 3kz4B1 PRO 819 HD3 -0.39 0.21 0.26 -0.04 3.65 3.69 3kz4B1 THR 820 H 0.15 0.13 0.13 -0.55 8.28 8.14 3kz4B1 THR 820 HA 0.02 0.32 0.71 -0.75 4.39 4.69 3kz4B1 THR 820 HB 0.10 -0.01 0.22 -0.04 4.32 4.59 3kz4B1 THR 820 HG23 0.03 -0.02 0.01 -0.04 1.22 1.19 3kz4B1 SER 821 H -0.07 0.49 0.01 -0.55 8.46 8.35 3kz4B1 SER 821 HA -0.15 0.03 0.73 -0.75 4.49 4.34 3kz4B1 SER 821 HB2 -0.14 0.14 0.06 -0.04 3.95 3.97 3kz4B1 SER 821 HB3 -0.27 -0.06 0.05 -0.04 3.93 3.61 3kz4B1 THR 822 H -0.07 0.19 0.21 -0.55 8.28 8.07 3kz4B1 THR 822 HA -0.05 0.07 0.31 -0.75 4.39 3.96 3kz4B1 THR 822 HB -0.10 -0.00 0.01 -0.04 4.32 4.19 3kz4B1 THR 822 HG23 -0.18 -0.02 0.08 -0.04 1.22 1.06 3kz4B1 THR 823 H -0.07 0.04 -0.55 -0.55 8.28 7.15 3kz4B1 THR 823 HA -0.08 0.12 0.61 -0.75 4.39 4.29 3kz4B1 THR 823 HB -0.13 -0.15 -0.44 -0.04 4.32 3.56 3kz4B1 THR 823 HG23 0.07 -0.02 -0.20 -0.04 1.22 1.03 3kz4B1 LYS 824 H -0.04 0.28 0.25 -0.55 8.42 8.36 3kz4B1 LYS 824 HA 0.04 0.12 0.75 -0.75 4.32 4.47 3kz4B1 LYS 824 HB2 -0.01 0.21 -0.14 -0.04 1.87 1.90 3kz4B1 LYS 824 HB3 -0.02 -0.08 -0.07 -0.04 1.79 1.58 3kz4B1 LYS 824 HG2 -0.05 -0.13 -0.16 -0.04 1.46 1.08 3kz4B1 LYS 824 HG3 -0.04 0.01 -0.20 -0.04 1.46 1.19 3kz4B1 LYS 824 HD2 -0.02 0.22 -0.03 -0.04 1.69 1.82 3kz4B1 LYS 824 HD3 -0.03 -0.06 -0.11 -0.04 1.68 1.43 3kz4B1 LYS 824 HE2 -0.02 -0.06 -0.06 -0.04 2.99 2.81 3kz4B1 LYS 824 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 3kz4B1 VAL 825 H 0.02 0.52 0.36 -0.55 8.24 8.59 3kz4B1 VAL 825 HA 0.04 0.23 1.17 -0.75 4.13 4.82 3kz4B1 VAL 825 HB 0.00 -0.03 -0.02 -0.04 2.12 2.03 3kz4B1 VAL 825 HG13 0.03 0.03 0.03 -0.04 0.97 1.03 3kz4B1 VAL 825 HG23 0.09 -0.00 -0.25 -0.04 0.95 0.75 3kz4B1 TYR 826 H 0.12 0.50 0.27 -0.55 8.29 8.63 3kz4B1 TYR 826 HA -0.05 0.24 0.61 -0.75 4.56 4.61 3kz4B1 TYR 826 HB2 -0.03 -0.02 0.04 -0.04 3.06 3.01 3kz4B1 TYR 826 HB3 -0.03 0.41 0.26 -0.04 2.98 3.58 3kz4B1 TYR 826 HD2 -0.02 0.06 -0.02 -0.04 7.15 7.12 3kz4B1 TYR 826 HE2 -0.00 0.06 -0.13 -0.04 6.85 6.74 3kz4B1 LYS 827 H -0.05 0.06 -0.00 -0.55 8.42 7.87 3kz4B1 LYS 827 HA -0.17 -0.09 0.44 -0.75 4.32 3.74 3kz4B1 LYS 827 HB2 -0.21 -0.11 0.11 -0.04 1.87 1.62 3kz4B1 LYS 827 HB3 -0.25 -0.11 0.06 -0.04 1.79 1.45 3kz4B1 LYS 827 HG2 -0.17 0.31 -0.17 -0.04 1.46 1.38 3kz4B1 LYS 827 HG3 -0.16 0.17 0.15 -0.04 1.46 1.59 3kz4B1 LYS 827 HD2 -0.38 -0.03 -0.06 -0.04 1.69 1.18 3kz4B1 LYS 827 HD3 -0.34 -0.22 -0.05 -0.04 1.68 1.03 3kz4B1 LYS 827 HE2 -0.10 -0.01 -0.01 -0.04 2.99 2.82 3kz4B1 LYS 827 HE3 -0.09 0.63 0.11 -0.04 2.99 3.60 3kz4B1 GLN 828 H -0.31 -0.05 0.26 -0.55 8.47 7.83 3kz4B1 GLN 828 HA -0.22 -0.07 0.42 -0.75 4.36 3.74 3kz4B1 GLN 828 HB2 -0.33 -0.00 0.18 -0.04 2.15 1.95 3kz4B1 GLN 828 HB3 -0.15 0.01 0.01 -0.04 2.02 1.85 3kz4B1 GLN 828 HG2 -0.06 0.19 -0.03 -0.04 2.40 2.45 3kz4B1 GLN 828 HG3 -0.12 -0.11 0.14 -0.04 2.39 2.26 3kz4B1 GLN 828 HE21 -0.02 -0.05 -0.01 -0.04 6.97 6.86 3kz4B1 GLN 828 HE22 -0.01 0.12 -0.04 -0.04 7.69 7.71 3kz4B1 VAL 829 H -0.08 -0.03 0.14 -0.55 8.24 7.73 3kz4B1 VAL 829 HA -0.07 0.19 0.50 -0.75 4.13 4.00 3kz4B1 VAL 829 HB 0.01 -0.09 0.11 -0.04 2.12 2.12 3kz4B1 VAL 829 HG13 0.13 0.05 -0.16 -0.04 0.97 0.95 3kz4B1 VAL 829 HG23 -0.05 -0.03 0.01 -0.04 0.95 0.83 3kz4B1 PRO 830 HA 0.14 0.05 0.40 -0.51 4.44 4.52 3kz4B1 PRO 830 HB2 0.29 -0.09 0.00 -0.04 2.28 2.45 3kz4B1 PRO 830 HB3 0.23 0.17 0.11 -0.04 2.02 2.48 3kz4B1 PRO 830 HG2 0.15 -0.03 0.03 -0.04 2.03 2.14 3kz4B1 PRO 830 HG3 0.08 0.22 0.03 -0.04 2.03 2.31 3kz4B1 PRO 830 HD2 0.09 -0.05 0.15 -0.04 3.68 3.82 3kz4B1 PRO 830 HD3 -0.03 0.32 0.22 -0.04 3.65 4.11 3kz4B1 GLN 831 H 0.20 0.12 0.18 -0.55 8.47 8.43 3kz4B1 GLN 831 HA 0.13 0.02 0.47 -0.75 4.36 4.22 3kz4B1 GLN 831 HB2 0.18 -0.03 0.17 -0.04 2.15 2.43 3kz4B1 GLN 831 HB3 0.14 0.12 0.07 -0.04 2.02 2.30 3kz4B1 GLN 831 HG2 0.06 -0.00 0.08 -0.04 2.40 2.50 3kz4B1 GLN 831 HG3 0.09 0.04 0.09 -0.04 2.39 2.57 3kz4B1 GLN 831 HE21 -0.08 -0.05 0.03 -0.04 6.97 6.84 3kz4B1 GLN 831 HE22 0.00 0.03 0.05 -0.04 7.69 7.73 3kz4B1 GLN 832 H 0.07 0.04 0.19 -0.55 8.47 8.22 3kz4B1 GLN 832 HA -0.52 0.13 0.50 -0.75 4.36 3.72 3kz4B1 GLN 832 HB2 -0.03 -0.03 0.12 -0.04 2.15 2.17 3kz4B1 GLN 832 HB3 -0.08 -0.01 -0.07 -0.04 2.02 1.82 3kz4B1 GLN 832 HG2 -0.67 0.05 0.05 -0.04 2.40 1.79 3kz4B1 GLN 832 HG3 -0.12 0.01 0.01 -0.04 2.39 2.26 3kz4B1 GLN 832 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.91 3kz4B1 GLN 832 HE22 0.02 0.00 -0.00 -0.04 7.69 7.67 3kz4B1 PHE 833 H -0.04 0.29 0.22 -0.55 8.34 8.26 3kz4B1 PHE 833 HA 0.44 0.24 1.20 -0.75 4.62 5.75 3kz4B1 PHE 833 HB2 -0.33 0.00 -0.26 -0.04 3.15 2.52 3kz4B1 PHE 833 HB3 -0.03 0.23 0.08 -0.04 3.06 3.30 3kz4B1 PHE 833 HD2 0.40 0.01 -0.09 -0.04 7.28 7.56 3kz4B1 PHE 833 HE2 0.10 0.01 -0.14 -0.04 7.38 7.31 3kz4B1 PHE 833 HZ 0.20 -0.04 -0.13 -0.04 7.32 7.31 3kz4B1 ASP 834 H -0.13 0.30 0.06 -0.55 8.40 8.08 3kz4B1 ASP 834 HA -0.46 0.15 0.88 -0.75 4.63 4.45 3kz4B1 ASP 834 HB2 -0.15 0.05 -0.06 -0.04 2.71 2.51 3kz4B1 ASP 834 HB3 -0.17 0.02 0.06 -0.04 2.70 2.57 3kz4B1 PHE 835 H -0.40 0.18 0.08 -0.55 8.34 7.65 3kz4B1 PHE 835 HA -0.09 0.14 0.38 -0.75 4.62 4.31 3kz4B1 PHE 835 HB2 0.01 0.10 0.06 -0.04 3.15 3.27 3kz4B1 PHE 835 HB3 -0.17 -0.05 0.18 -0.04 3.06 2.98 3kz4B1 PHE 835 HD2 0.07 -0.04 -0.03 -0.04 7.28 7.23 3kz4B1 PHE 835 HE2 0.07 0.03 -0.07 -0.04 7.38 7.37 3kz4B1 PHE 835 HZ 0.51 0.08 -0.09 -0.04 7.32 7.79 3kz4B1 ARG 836 H -0.31 0.12 0.05 -0.55 8.46 7.76 3kz4B1 ARG 836 HA -0.94 0.10 0.32 -0.75 4.34 3.06 3kz4B1 ARG 836 HB2 -0.35 0.10 -0.03 -0.04 1.90 1.58 3kz4B1 ARG 836 HB3 -0.49 0.02 0.10 -0.04 1.80 1.39 3kz4B1 ARG 836 HG2 -0.20 -0.15 0.06 -0.04 1.67 1.34 3kz4B1 ARG 836 HG3 -0.21 0.04 -0.09 -0.04 1.67 1.37 3kz4B1 ARG 836 HD2 -0.15 0.04 -0.03 -0.04 3.22 3.04 3kz4B1 ARG 836 HD3 -0.21 0.04 -0.00 -0.04 3.22 3.01 3kz4B1 ASN 837 H -0.24 0.02 -0.73 -0.55 8.53 7.02 3kz4B1 ASN 837 HA -0.23 0.15 0.55 -0.75 4.76 4.47 3kz4B1 ASN 837 HB2 -0.14 0.02 -0.01 -0.04 2.88 2.70 3kz4B1 ASN 837 HB3 -0.14 0.01 0.06 -0.04 2.79 2.68 3kz4B1 ASN 837 HD21 -0.10 0.00 -0.05 -0.04 7.03 6.84 3kz4B1 ASN 837 HD22 -0.12 -0.03 -0.05 -0.04 7.74 7.49 3kz4B1 SER 838 H -0.16 1.01 0.06 -0.55 8.46 8.82 3kz4B1 SER 838 HA -0.14 0.06 0.80 -0.75 4.49 4.46 3kz4B1 SER 838 HB2 0.51 0.02 0.04 -0.04 3.95 4.48 3kz4B1 SER 838 HB3 0.45 0.05 0.07 -0.04 3.93 4.46 3kz4B1 MET 839 H -0.33 0.20 -0.07 -0.55 8.47 7.72 3kz4B1 MET 839 HA -0.05 -0.01 0.62 -0.75 4.52 4.33 3kz4B1 MET 839 HB2 -0.19 -0.09 0.00 -0.04 2.15 1.83 3kz4B1 MET 839 HB3 -0.44 -0.02 0.08 -0.04 2.03 1.61 3kz4B1 MET 839 HG2 0.14 0.37 0.10 -0.04 2.63 3.19 3kz4B1 MET 839 HG3 0.38 -0.09 -0.07 -0.04 2.56 2.74 3kz4B1 MET 839 HE3 0.09 -0.00 -0.15 -0.04 2.10 2.00 3kz4B1 HIS 840 H -0.01 0.13 0.06 -0.55 8.41 8.05 3kz4B1 HIS 840 HA -0.19 0.20 0.83 -0.75 4.63 4.72 3kz4B1 HIS 840 HB2 -0.16 -0.09 -0.09 -0.04 3.26 2.88 3kz4B1 HIS 840 HB3 -0.50 0.08 0.01 -0.04 3.20 2.74 3kz4B1 HIS 840 HD2 -0.54 -0.00 -0.03 -0.04 6.97 6.35 3kz4B1 HIS 840 HE1 -0.19 -0.09 -0.15 -0.04 7.75 7.28 3kz4B1 MET 841 H 0.06 0.16 0.13 -0.55 8.47 8.28 3kz4B1 MET 841 HA 0.10 0.16 0.88 -0.75 4.52 4.90 3kz4B1 MET 841 HB2 0.06 -0.01 -0.03 -0.04 2.15 2.13 3kz4B1 MET 841 HB3 0.08 -0.01 -0.02 -0.04 2.03 2.04 3kz4B1 MET 841 HG2 0.06 -0.01 -0.10 -0.04 2.63 2.54 3kz4B1 MET 841 HG3 0.08 -0.00 -0.15 -0.04 2.56 2.45 3kz4B1 MET 841 HE3 0.01 0.03 -0.13 -0.04 2.10 1.97 3kz4B1 LEU 842 H 0.13 0.39 0.12 -0.55 8.37 8.47 3kz4B1 LEU 842 HA 0.16 0.21 1.31 -0.75 4.35 5.27 3kz4B1 LEU 842 HB2 0.15 0.12 0.09 -0.04 1.64 1.97 3kz4B1 LEU 842 HB3 0.12 0.03 -0.15 -0.04 1.64 1.60 3kz4B1 LEU 842 HG 0.19 -0.08 -0.63 -0.04 1.64 1.08 3kz4B1 LEU 842 HD13 0.13 -0.01 -0.18 -0.04 0.93 0.84 3kz4B1 LEU 842 HD23 0.17 0.01 -0.08 -0.04 0.89 0.96 3kz4B1 THR 843 H 0.12 0.22 0.11 -0.55 8.28 8.19 3kz4B1 THR 843 HA 0.09 0.11 0.67 -0.75 4.39 4.50 3kz4B1 THR 843 HB 0.08 0.02 0.21 -0.04 4.32 4.60 3kz4B1 THR 843 HG23 0.07 0.00 -0.08 -0.04 1.22 1.17 3kz4B1 SER 844 H 0.10 0.63 0.35 -0.55 8.46 8.99 3kz4B1 SER 844 HA 0.08 0.17 0.96 -0.75 4.49 4.95 3kz4B1 SER 844 HB2 0.05 -0.01 -0.13 -0.04 3.95 3.81 3kz4B1 SER 844 HB3 0.04 0.04 0.11 -0.04 3.93 4.09 3kz4B1 ASN 845 H 0.14 0.15 0.19 -0.55 8.53 8.47 3kz4B1 ASN 845 HA 0.07 0.17 0.55 -0.75 4.76 4.80 3kz4B1 ASN 845 HB2 0.28 0.04 0.22 -0.04 2.88 3.38 3kz4B1 ASN 845 HB3 0.53 -0.06 0.11 -0.04 2.79 3.33 3kz4B1 ASN 845 HD21 -0.02 0.01 0.06 -0.04 7.03 7.04 3kz4B1 ASN 845 HD22 0.22 0.02 0.08 -0.04 7.74 8.03 3kz4B1 LEU 846 H -0.05 0.23 0.20 -0.55 8.37 8.20 3kz4B1 LEU 846 HA 0.10 -0.14 0.74 -0.75 4.35 4.29 3kz4B1 LEU 846 HB2 0.06 0.09 -0.28 -0.04 1.64 1.47 3kz4B1 LEU 846 HB3 0.00 0.04 -0.02 -0.04 1.64 1.63 3kz4B1 LEU 846 HG 0.01 0.05 -0.45 -0.04 1.64 1.21 3kz4B1 LEU 846 HD13 0.06 -0.10 0.06 -0.04 0.93 0.92 3kz4B1 LEU 846 HD23 0.05 0.01 -0.09 -0.04 0.89 0.81 3kz4B1 THR 847 H 0.11 -0.00 0.10 -0.55 8.28 7.95 3kz4B1 THR 847 HA 0.11 -0.09 0.39 -0.75 4.39 4.05 3kz4B1 THR 847 HB -0.01 0.13 0.12 -0.04 4.32 4.53 3kz4B1 THR 847 HG23 0.03 0.02 -0.01 -0.04 1.22 1.22 3kz4B1 PHE 848 H 0.41 -0.04 -0.03 -0.55 8.34 8.13 3kz4B1 PHE 848 HA -0.05 0.26 0.55 -0.75 4.62 4.63 3kz4B1 PHE 848 HB2 -0.25 -0.08 -0.01 -0.04 3.15 2.77 3kz4B1 PHE 848 HB3 -0.13 -0.01 0.07 -0.04 3.06 2.96 3kz4B1 PHE 848 HD2 -0.12 -0.06 -0.08 -0.04 7.28 6.97 3kz4B1 PHE 848 HE2 -0.07 0.01 -0.03 -0.04 7.38 7.25 3kz4B1 PHE 848 HZ -0.05 0.01 0.06 -0.04 7.32 7.30 3kz4B1 THR 849 H 0.21 0.27 -0.14 -0.55 8.28 8.08 3kz4B1 THR 849 HA 0.05 -0.02 0.36 -0.75 4.39 4.03 3kz4B1 THR 849 HB 0.41 -0.03 -0.05 -0.04 4.32 4.60 3kz4B1 THR 849 HG23 0.00 -0.01 -0.03 -0.04 1.22 1.14 3kz4B1 VAL 850 H -0.01 0.09 0.09 -0.55 8.24 7.86 3kz4B1 VAL 850 HA 0.15 0.29 0.74 -0.75 4.13 4.56 3kz4B1 VAL 850 HB 0.04 -0.07 0.07 -0.04 2.12 2.12 3kz4B1 VAL 850 HG13 0.09 0.01 -0.21 -0.04 0.97 0.82 3kz4B1 VAL 850 HG23 -0.05 -0.00 -0.05 -0.04 0.95 0.80 3kz4B1 TYR 851 H 0.32 0.61 0.37 -0.55 8.29 9.04 3kz4B1 TYR 851 HA 0.07 0.15 1.08 -0.75 4.56 5.11 3kz4B1 TYR 851 HB2 0.02 0.02 0.09 -0.04 3.06 3.15 3kz4B1 TYR 851 HB3 0.09 -0.00 0.03 -0.04 2.98 3.06 3kz4B1 TYR 851 HD2 0.21 0.06 -0.13 -0.04 7.15 7.25 3kz4B1 TYR 851 HE2 0.14 0.02 -0.10 -0.04 6.85 6.86 3kz4B1 SER 852 H 0.11 0.16 0.17 -0.55 8.46 8.36 3kz4B1 SER 852 HA 0.08 0.23 0.81 -0.75 4.49 4.86 3kz4B1 SER 852 HB2 0.05 -0.00 -0.02 -0.04 3.95 3.94 3kz4B1 SER 852 HB3 0.05 -0.02 0.07 -0.04 3.93 3.99 3kz4B1 ASP 853 H 0.06 0.22 0.06 -0.55 8.40 8.18 3kz4B1 ASP 853 HA 0.08 0.07 0.37 -0.75 4.63 4.40 3kz4B1 ASP 853 HB2 0.07 -0.01 -0.08 -0.04 2.71 2.65 3kz4B1 ASP 853 HB3 0.12 0.17 0.36 -0.04 2.70 3.30 3kz4B1 LEU 854 H 0.17 0.76 0.16 -0.55 8.37 8.92 3kz4B1 LEU 854 HA 0.08 0.02 0.16 -0.75 4.35 3.86 3kz4B1 LEU 854 HB2 -0.18 0.00 -0.52 -0.04 1.64 0.90 3kz4B1 LEU 854 HB3 -0.21 -0.02 0.44 -0.04 1.64 1.81 3kz4B1 LEU 854 HG -0.29 -0.00 -0.09 -0.04 1.64 1.22 3kz4B1 LEU 854 HD13 -0.77 0.01 -0.05 -0.04 0.93 0.09 3kz4B1 LEU 854 HD23 -0.23 -0.03 -0.07 -0.04 0.89 0.53 3kz4B1 LEU 855 H -0.04 0.21 0.10 -0.55 8.37 8.10 3kz4B1 LEU 855 HA 0.20 0.07 0.32 -0.75 4.35 4.19 3kz4B1 LEU 855 HB2 0.22 -0.12 -0.09 -0.04 1.64 1.60 3kz4B1 LEU 855 HB3 0.45 0.03 0.03 -0.04 1.64 2.11 3kz4B1 LEU 855 HG 0.22 0.13 0.01 -0.04 1.64 1.96 3kz4B1 LEU 855 HD13 0.43 -0.01 -0.04 -0.04 0.93 1.28 3kz4B1 LEU 855 HD23 0.35 0.01 0.03 -0.04 0.89 1.24 3kz4B1 ALA 856 H 0.15 0.10 0.12 -0.55 8.40 8.23 3kz4B1 ALA 856 HA -0.00 0.01 0.42 -0.75 4.34 4.02 3kz4B1 ALA 856 HB3 -0.02 0.00 0.08 -0.04 1.41 1.42 3kz4B1 PHE 857 H 0.82 0.00 -0.15 -0.55 8.34 8.45 3kz4B1 PHE 857 HA 0.04 -0.06 0.39 -0.75 4.62 4.24 3kz4B1 PHE 857 HB2 0.04 0.07 -0.01 -0.04 3.15 3.21 3kz4B1 PHE 857 HB3 0.03 -0.14 0.17 -0.04 3.06 3.09 3kz4B1 PHE 857 HD2 0.03 -0.02 -0.18 -0.04 7.28 7.06 3kz4B1 PHE 857 HE2 0.07 0.03 -0.02 -0.04 7.38 7.42 3kz4B1 PHE 857 HZ 0.32 -0.00 -0.01 -0.04 7.32 7.59 3kz4B1 VAL 858 H 0.22 0.10 -1.25 -0.55 8.24 6.77 3kz4B1 VAL 858 HA 0.19 0.09 0.69 -0.75 4.13 4.35 3kz4B1 VAL 858 HB 0.39 -0.06 -0.05 -0.04 2.12 2.36 3kz4B1 VAL 858 HG13 0.18 0.01 -0.19 -0.04 0.97 0.93 3kz4B1 VAL 858 HG23 0.25 0.09 -0.16 -0.04 0.95 1.09 3kz4B1 SER 859 H 0.13 0.38 0.26 -0.55 8.46 8.69 3kz4B1 SER 859 HA 0.06 0.05 0.58 -0.75 4.49 4.42 3kz4B1 SER 859 HB2 0.08 0.02 -0.03 -0.04 3.95 3.97 3kz4B1 SER 859 HB3 0.05 -0.05 -0.07 -0.04 3.93 3.81 3kz4B1 ALA 860 H 0.07 0.19 0.15 -0.55 8.40 8.26 3kz4B1 ALA 860 HA 0.08 0.06 0.60 -0.75 4.34 4.32 3kz4B1 ALA 860 HB3 0.19 0.02 -0.02 -0.04 1.41 1.56 3kz4B1 ASP 861 H 0.04 0.12 0.08 -0.55 8.40 8.10 3kz4B1 ASP 861 HA 0.01 0.15 0.80 -0.75 4.63 4.83 3kz4B1 ASP 861 HB2 0.01 -0.01 0.05 -0.04 2.71 2.72 3kz4B1 ASP 861 HB3 -0.01 -0.09 0.18 -0.04 2.70 2.74 3kz4B1 THR 862 H -0.04 0.23 0.20 -0.55 8.28 8.12 3kz4B1 THR 862 HA -0.14 0.11 0.80 -0.75 4.39 4.41 3kz4B1 THR 862 HB -0.10 -0.10 0.03 -0.04 4.32 4.10 3kz4B1 THR 862 HG23 -0.24 0.15 -0.06 -0.04 1.22 1.02 3kz4B1 VAL 863 H -0.12 0.42 0.22 -0.55 8.24 8.21 3kz4B1 VAL 863 HA -0.04 -0.02 0.36 -0.75 4.13 3.68 3kz4B1 VAL 863 HB -0.07 0.05 -0.05 -0.04 2.12 2.01 3kz4B1 VAL 863 HG13 -0.03 -0.03 0.12 -0.04 0.97 0.98 3kz4B1 VAL 863 HG23 -0.04 0.10 0.08 -0.04 0.95 1.05 3kz4B1 GLU 864 H -0.04 0.10 0.16 -0.55 8.60 8.27 3kz4B1 GLU 864 HA -0.04 0.23 0.77 -0.75 4.29 4.49 3kz4B1 GLU 864 HB2 -0.03 -0.02 0.17 -0.04 2.09 2.17 3kz4B1 GLU 864 HB3 -0.03 -0.04 0.06 -0.04 1.99 1.94 3kz4B1 GLU 864 HG2 -0.03 0.08 0.03 -0.04 2.34 2.39 3kz4B1 GLU 864 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.31 3kz4B1 PRO 865 HA -0.04 0.06 0.19 -0.51 4.44 4.14 3kz4B1 PRO 865 HB2 -0.02 0.18 0.03 -0.04 2.28 2.43 3kz4B1 PRO 865 HB3 -0.02 0.02 0.13 -0.04 2.02 2.11 3kz4B1 PRO 865 HG2 -0.03 -0.07 0.04 -0.04 2.03 1.94 3kz4B1 PRO 865 HG3 -0.02 0.04 0.10 -0.04 2.03 2.10 3kz4B1 PRO 865 HD2 -0.03 0.03 0.27 -0.04 3.68 3.91 3kz4B1 PRO 865 HD3 -0.04 0.22 0.22 -0.04 3.65 4.01 3kz4B1 ILE 866 H -0.03 0.02 -0.42 -0.55 8.25 7.26 3kz4B1 ILE 866 HA -0.03 0.11 0.37 -0.75 4.18 3.88 3kz4B1 ILE 866 HB -0.02 -0.01 -0.00 -0.04 1.89 1.81 3kz4B1 ILE 866 HG12 -0.02 0.07 0.01 -0.04 1.49 1.50 3kz4B1 ILE 866 HG13 -0.02 -0.09 0.01 -0.04 1.21 1.07 3kz4B1 ILE 866 HG23 -0.02 0.00 0.07 -0.04 0.93 0.94 3kz4B1 ILE 866 HD13 -0.02 -0.01 0.00 -0.04 0.88 0.81 3kz4B1 ASN 867 H -0.04 0.58 -0.45 -0.55 8.53 8.07 3kz4B1 ASN 867 HA -0.04 0.22 0.95 -0.75 4.76 5.13 3kz4B1 ASN 867 HB2 -0.04 0.01 0.16 -0.04 2.88 2.97 3kz4B1 ASN 867 HB3 -0.04 -0.04 0.12 -0.04 2.79 2.80 3kz4B1 ASN 867 HD21 -0.02 -0.04 -0.03 -0.04 7.03 6.90 3kz4B1 ASN 867 HD22 -0.03 -0.06 0.05 -0.04 7.74 7.66 3kz4B1 ALA 868 H -0.08 0.34 -0.08 -0.55 8.40 8.03 3kz4B1 ALA 868 HA -0.14 0.12 0.73 -0.75 4.34 4.30 3kz4B1 ALA 868 HB3 -0.17 0.05 -0.02 -0.04 1.41 1.23 3kz4B1 VAL 869 H -0.29 0.33 0.14 -0.55 8.24 7.86 3kz4B1 VAL 869 HA -0.22 -0.14 0.64 -0.75 4.13 3.65 3kz4B1 VAL 869 HB -0.09 -0.00 -0.09 -0.04 2.12 1.90 3kz4B1 VAL 869 HG13 -0.08 -0.01 -0.18 -0.04 0.97 0.66 3kz4B1 VAL 869 HG23 -0.08 0.04 -0.42 -0.04 0.95 0.45 3kz4B1 ALA 870 H -0.32 -0.02 0.00 -0.55 8.40 7.52 3kz4B1 ALA 870 HA -0.14 0.31 0.71 -0.75 4.34 4.47 3kz4B1 ALA 870 HB3 -0.45 0.01 0.08 -0.04 1.41 1.01 3kz4B1 PHE 871 H -0.36 0.24 0.13 -0.55 8.34 7.80 3kz4B1 PHE 871 HA 0.04 0.14 0.33 -0.75 4.62 4.37 3kz4B1 PHE 871 HB2 0.03 0.04 0.06 -0.04 3.15 3.25 3kz4B1 PHE 871 HB3 0.04 0.08 0.14 -0.04 3.06 3.28 3kz4B1 PHE 871 HD2 0.06 0.12 -0.16 -0.04 7.28 7.26 3kz4B1 PHE 871 HE2 0.10 0.04 0.06 -0.04 7.38 7.54 3kz4B1 PHE 871 HZ 0.11 0.10 0.25 -0.04 7.32 7.73 3kz4B1 ASP 872 H -0.15 -0.14 -0.78 -0.55 8.40 6.78 3kz4B1 ASP 872 HA 0.29 0.07 0.31 -0.75 4.63 4.54 3kz4B1 ASP 872 HB2 0.14 0.02 0.02 -0.04 2.71 2.85 3kz4B1 ASP 872 HB3 -0.27 -0.13 0.01 -0.04 2.70 2.26 3kz4B1 ASN 873 H -0.07 0.20 -0.13 -0.55 8.53 7.98 3kz4B1 ASN 873 HA -0.03 0.03 0.22 -0.75 4.76 4.23 3kz4B1 ASN 873 HB2 0.05 0.17 -0.42 -0.04 2.88 2.63 3kz4B1 ASN 873 HB3 0.02 0.00 0.14 -0.04 2.79 2.91 3kz4B1 ASN 873 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 3kz4B1 ASN 873 HD22 0.01 -0.00 0.01 -0.04 7.74 7.72 3kz4B1 MET 874 H -0.04 -0.00 -0.51 -0.55 8.47 7.37 3kz4B1 MET 874 HA -0.00 0.13 0.51 -0.75 4.52 4.40 3kz4B1 MET 874 HB2 0.04 0.01 0.02 -0.04 2.15 2.18 3kz4B1 MET 874 HB3 0.02 -0.05 0.03 -0.04 2.03 1.99 3kz4B1 MET 874 HG2 0.03 0.06 -0.18 -0.04 2.63 2.50 3kz4B1 MET 874 HG3 0.03 -0.00 0.04 -0.04 2.56 2.58 3kz4B1 MET 874 HE3 0.12 0.01 -0.05 -0.04 2.10 2.14 3kz4B1 ARG 875 H -0.22 -0.18 -0.13 -0.55 8.46 7.38 3kz4B1 ARG 875 HA -0.14 0.17 0.43 -0.75 4.34 4.04 3kz4B1 ARG 875 HB2 -0.04 0.59 0.85 -0.04 1.90 3.25 3kz4B1 ARG 875 HB3 -0.03 -0.19 -0.20 -0.04 1.80 1.34 3kz4B1 ARG 875 HG2 -0.05 0.24 -0.20 -0.04 1.67 1.62 3kz4B1 ARG 875 HG3 -0.06 0.06 0.12 -0.04 1.67 1.75 3kz4B1 ARG 875 HD2 -0.02 -0.02 0.07 -0.04 3.22 3.21 3kz4B1 ARG 875 HD3 -0.01 -0.14 -0.01 -0.04 3.22 3.02 3kz4B1 ILE 876 H -0.18 0.50 -0.28 -0.55 8.25 7.74 3kz4B1 ILE 876 HA -0.14 0.07 0.71 -0.75 4.18 4.06 3kz4B1 ILE 876 HB -0.12 0.00 -0.07 -0.04 1.89 1.66 3kz4B1 ILE 876 HG12 -0.10 0.06 -0.46 -0.04 1.49 0.95 3kz4B1 ILE 876 HG13 -0.02 0.00 -0.40 -0.04 1.21 0.74 3kz4B1 ILE 876 HG23 -0.35 -0.07 -0.48 -0.04 0.93 -0.01 3kz4B1 ILE 876 HD13 -0.11 0.02 -0.16 -0.04 0.88 0.59 3kz4B1 MET 877 H 0.09 0.07 0.08 -0.55 8.47 8.16 3kz4B1 MET 877 HA 0.02 -0.05 0.39 -0.75 4.52 4.13 3kz4B1 MET 877 HB2 -0.02 -0.11 -0.35 -0.04 2.15 1.63 3kz4B1 MET 877 HB3 -0.03 0.18 0.30 -0.04 2.03 2.44 3kz4B1 MET 877 HG2 -0.02 0.10 0.03 -0.04 2.63 2.71 3kz4B1 MET 877 HG3 -0.01 -0.08 -0.05 -0.04 2.56 2.37 3kz4B1 MET 877 HE3 -0.01 -0.03 -0.00 -0.04 2.10 2.02 3kz4B1 ASN 878 H 0.04 0.04 -0.01 -0.55 8.53 8.06 3kz4B1 ASN 878 HA 0.00 0.30 0.74 -0.75 4.76 5.05 3kz4B1 ASN 878 HB2 0.03 0.09 -0.32 -0.04 2.88 2.65 3kz4B1 ASN 878 HB3 0.06 -0.04 -0.06 -0.04 2.79 2.71 3kz4B1 ASN 878 HD21 0.01 -0.01 0.08 -0.04 7.03 7.07 3kz4B1 ASN 878 HD22 0.02 -0.04 0.12 -0.04 7.74 7.79 3kz4B1 GLU 879 H 0.00 0.10 -0.11 -0.55 8.60 8.05 3kz4B1 GLU 879 HA -0.00 0.18 0.77 -0.75 4.29 4.47 3kz4B1 GLU 879 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.13 3kz4B1 GLU 879 HB3 -0.01 0.00 0.17 -0.04 1.99 2.11 3kz4B1 GLU 879 HG2 -0.02 -0.03 -0.21 -0.04 2.34 2.04 3kz4B1 GLU 879 HG3 -0.01 0.00 -0.05 -0.04 2.34 2.23 3kz4B1 LEU 880 H -0.00 0.40 -0.29 -0.55 8.37 7.93 3kz4B1 LEU 880 HA -0.01 0.11 0.04 -0.75 4.35 3.74 3kz4B1 LEU 880 HB2 -0.01 -0.02 0.00 -0.04 1.64 1.57 3kz4B1 LEU 880 HB3 -0.01 -0.00 0.04 -0.04 1.64 1.63 3kz4B1 LEU 880 HG -0.00 0.13 0.05 -0.04 1.64 1.77 3kz4B1 LEU 880 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.90 3kz4B1 LEU 880 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86