============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 94 rings ring int. center anis. iso. TYR 3 0.840 -16.600 -10.531 10.112 -99.200 -91.000 TRP 4 1.040 -18.915 -1.072 7.918 -99.200 -91.000 TRP6 4 1.020 -19.563 0.670 9.364 -99.200 -91.000 PHE 20 1.000 -35.276 8.455 15.678 -99.200 -91.000 TYR 32 0.840 -40.293 17.081 30.246 -99.200 -91.000 TYR 48 0.840 -37.616 11.837 29.950 -99.200 -91.000 PHE 53 1.000 -28.098 10.091 28.691 -99.200 -91.000 PHE 56 1.000 -31.931 5.220 27.229 -99.200 -91.000 TRP 62 1.040 -20.016 12.858 34.385 -99.200 -91.000 TRP6 62 1.020 -19.625 11.480 32.506 -99.200 -91.000 HIS 66 0.900 -19.378 23.811 34.513 -99.200 -91.000 PHE 67 1.000 -23.799 26.887 41.382 -99.200 -91.000 TYR 91 0.840 -46.132 60.539 20.171 -99.200 -91.000 TYR 99 0.840 -33.637 38.096 27.198 -99.200 -91.000 TYR 102 0.840 -24.392 36.681 27.336 -99.200 -91.000 HIS 114 0.900 -32.956 47.872 7.109 -99.200 -91.000 PHE 117 1.000 -29.767 39.670 5.380 -99.200 -91.000 PHE 123 1.000 -23.110 48.073 9.951 -99.200 -91.000 TYR 127 0.840 -25.199 59.214 -0.199 -99.200 -91.000 PHE 144 1.000 -30.138 37.830 16.791 -99.200 -91.000 TYR 162 0.840 -36.674 44.102 9.971 -99.200 -91.000 PHE 168 1.000 -35.942 35.185 9.473 -99.200 -91.000 PHE 177 1.000 -36.132 38.127 16.415 -99.200 -91.000 PHE 178 1.000 -32.523 34.163 24.039 -99.200 -91.000 HIS 180 0.900 -25.084 34.335 22.231 -99.200 -91.000 HIS 182 0.900 -19.595 35.924 24.895 -99.200 -91.000 TYR 189 0.840 -21.620 38.994 32.274 -99.200 -91.000 PHE 193 1.000 -10.312 38.129 40.275 -99.200 -91.000 PHE 198 1.000 -20.741 44.541 41.828 -99.200 -91.000 PHE 223 1.000 -38.673 48.978 8.215 -99.200 -91.000 TRP 234 1.040 -29.916 46.196 0.961 -99.200 -91.000 TRP6 234 1.020 -30.459 47.643 2.749 -99.200 -91.000 PHE 267 1.000 -20.857 15.496 30.245 -99.200 -91.000 PHE 273 1.000 -16.653 -3.760 25.105 -99.200 -91.000 HIS 278 0.900 -7.102 7.491 23.445 -99.200 -91.000 TYR 279 0.840 -13.138 10.469 27.031 -99.200 -91.000 TRP 289 1.040 -36.914 33.381 25.224 -99.200 -91.000 TRP6 289 1.020 -38.567 34.063 23.686 -99.200 -91.000 PHE 310 1.000 -24.338 3.911 18.690 -99.200 -91.000 PHE 319 1.000 -20.573 -0.899 18.849 -99.200 -91.000 PHE 327 1.000 -24.466 7.998 23.756 -99.200 -91.000 TRP 330 1.040 -23.339 19.952 24.988 -99.200 -91.000 TRP6 330 1.020 -21.570 19.380 26.436 -99.200 -91.000 PHE 335 1.000 -28.901 32.696 28.134 -99.200 -91.000 TRP 343 1.040 -17.089 18.443 30.322 -99.200 -91.000 TRP6 343 1.020 -16.446 17.509 28.258 -99.200 -91.000 TYR 347 0.840 -11.746 17.826 31.636 -99.200 -91.000 HIS 352 0.900 -4.386 17.834 22.588 -99.200 -91.000 PHE 356 1.000 -12.015 8.949 19.135 -99.200 -91.000 TYR 358 0.840 -19.702 18.123 20.225 -99.200 -91.000 PHE 371 1.000 -26.099 15.137 5.434 -99.200 -91.000 TYR 380 0.840 -13.892 18.345 4.880 -99.200 -91.000 HIS 392 0.900 -33.576 13.364 0.850 -99.200 -91.000 PHE 398 1.000 -26.823 4.397 -1.453 -99.200 -91.000 TYR 400 0.840 -20.208 10.761 -2.999 -99.200 -91.000 TRP 405 1.040 -18.283 15.563 -0.228 -99.200 -91.000 TRP6 405 1.020 -17.958 16.079 2.050 -99.200 -91.000 PHE 419 1.000 -15.989 28.811 16.279 -99.200 -91.000 PHE 421 1.000 -16.919 19.609 22.178 -99.200 -91.000 TYR 424 0.840 -11.253 26.784 24.870 -99.200 -91.000 PHE 432 1.000 -25.709 14.912 11.353 -99.200 -91.000 PHE 434 1.000 -31.154 14.394 6.436 -99.200 -91.000 TYR 440 0.840 -38.196 25.155 11.715 -99.200 -91.000 TYR 442 0.840 -42.592 29.063 12.204 -99.200 -91.000 TYR 450 0.840 -44.854 16.541 17.436 -99.200 -91.000 PHE 474 1.000 -20.860 11.339 10.679 -99.200 -91.000 HIS 480 0.900 -15.778 -2.592 13.699 -99.200 -91.000 TYR 488 0.840 -2.745 10.703 8.526 -99.200 -91.000 TYR 491 0.840 -6.313 20.234 8.961 -99.200 -91.000 PHE 498 1.000 -1.908 30.364 4.285 -99.200 -91.000 TYR 505 0.840 -2.164 38.870 -1.983 -99.200 -91.000 TRP 518 1.040 13.439 30.021 6.461 -99.200 -91.000 TRP6 518 1.020 14.194 31.186 8.372 -99.200 -91.000 TYR 520 0.840 6.790 29.173 -1.004 -99.200 -91.000 PHE 526 1.000 0.445 18.575 8.196 -99.200 -91.000 PHE 527 1.000 3.019 15.271 0.163 -99.200 -91.000 PHE 537 1.000 -2.087 4.958 11.319 -99.200 -91.000 PHE 546 1.000 3.139 -0.589 24.032 -99.200 -91.000 TYR 560 0.840 -3.578 21.352 21.810 -99.200 -91.000 HIS 561 0.900 0.803 19.129 18.253 -99.200 -91.000 PHE 562 1.000 -2.583 22.135 11.253 -99.200 -91.000 TYR 566 0.840 4.287 30.635 18.282 -99.200 -91.000 PHE 574 1.000 -13.975 31.078 19.899 -99.200 -91.000 HIS 576 0.900 -7.822 24.658 13.638 -99.200 -91.000 PHE 578 1.000 -5.383 25.215 8.175 -99.200 -91.000 TRP 579 1.040 -10.713 24.541 10.708 -99.200 -91.000 TRP6 579 1.020 -11.291 25.077 8.474 -99.200 -91.000 HIS 584 0.900 -5.542 33.401 16.492 -99.200 -91.000 PHE 603 1.000 0.397 45.635 4.177 -99.200 -91.000 PHE 608 1.000 2.791 39.397 5.067 -99.200 -91.000 TRP 617 1.040 8.799 30.366 14.079 -99.200 -91.000 TRP6 617 1.020 8.866 32.625 14.784 -99.200 -91.000 TRP 631 1.040 15.497 7.551 15.691 -99.200 -91.000 TRP6 631 1.020 14.773 7.412 17.928 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kasA1 ARG 121 HA -0.01 -0.04 0.26 -0.75 4.34 3.80 3kasA1 ARG 121 HB2 -0.04 0.02 0.08 -0.04 1.90 1.92 3kasA1 ARG 121 HB3 -0.05 -0.08 0.06 -0.04 1.80 1.69 3kasA1 ARG 121 HG2 -0.06 -0.01 -0.25 -0.04 1.67 1.30 3kasA1 ARG 121 HG3 0.02 0.01 0.04 -0.04 1.67 1.70 3kasA1 ARG 121 HD2 -0.07 0.04 0.03 -0.04 3.22 3.18 3kasA1 ARG 121 HD3 -0.07 -0.07 -0.01 -0.04 3.22 3.03 3kasA1 LEU 122 H 0.10 0.08 0.09 -0.55 8.37 8.10 3kasA1 LEU 122 HA -0.04 0.17 0.77 -0.75 4.35 4.50 3kasA1 LEU 122 HB2 0.07 -0.05 -0.07 -0.04 1.64 1.56 3kasA1 LEU 122 HB3 0.04 -0.14 0.07 -0.04 1.64 1.57 3kasA1 LEU 122 HG 0.07 0.14 -0.18 -0.04 1.64 1.62 3kasA1 LEU 122 HD13 0.07 0.03 -0.17 -0.04 0.93 0.82 3kasA1 LEU 122 HD23 0.03 0.03 -0.11 -0.04 0.89 0.80 3kasA1 TYR 123 H 0.14 0.11 0.16 -0.55 8.29 8.16 3kasA1 TYR 123 HA 0.17 0.22 0.74 -0.75 4.56 4.93 3kasA1 TYR 123 HB2 0.02 -0.04 0.16 -0.04 3.06 3.17 3kasA1 TYR 123 HB3 0.07 -0.12 0.07 -0.04 2.98 2.96 3kasA1 TYR 123 HD2 0.07 -0.03 0.06 -0.04 7.15 7.21 3kasA1 TYR 123 HE2 0.05 0.02 0.00 -0.04 6.85 6.88 3kasA1 TRP 124 H 0.41 0.24 0.15 -0.55 7.97 8.22 3kasA1 TRP 124 HA -0.26 0.11 0.35 -0.75 4.62 4.06 3kasA1 TRP 124 HB2 -0.01 0.09 0.10 -0.04 3.23 3.37 3kasA1 TRP 124 HB3 0.05 -0.03 0.13 -0.04 3.23 3.34 3kasA1 TRP 124 HD1 -0.00 -0.02 -0.10 -0.04 7.22 7.06 3kasA1 TRP 124 HE1 -0.03 0.04 -0.07 -0.04 10.20 10.10 3kasA1 TRP 124 HE3 -0.20 0.03 -0.05 -0.04 7.59 7.33 3kasA1 TRP 124 HZ2 -0.02 0.05 -0.05 -0.04 7.44 7.37 3kasA1 TRP 124 HZ3 -0.03 -0.02 -0.08 -0.04 7.13 6.95 3kasA1 TRP 124 HH2 0.00 0.04 0.01 -0.04 7.19 7.21 3kasA1 ASP 125 H 0.12 0.09 -0.21 -0.55 8.40 7.85 3kasA1 ASP 125 HA -0.33 0.10 0.43 -0.75 4.63 4.07 3kasA1 ASP 125 HB2 -0.02 -0.03 0.05 -0.04 2.71 2.67 3kasA1 ASP 125 HB3 -0.08 0.06 -0.02 -0.04 2.70 2.62 3kasA1 ASP 126 H -0.02 0.18 -0.22 -0.55 8.40 7.80 3kasA1 ASP 126 HA -0.10 0.06 0.54 -0.75 4.63 4.38 3kasA1 ASP 126 HB2 -0.00 0.09 0.13 -0.04 2.71 2.88 3kasA1 ASP 126 HB3 -0.02 0.06 0.05 -0.04 2.70 2.74 3kasA1 LEU 127 H -0.21 0.48 -0.08 -0.55 8.37 8.01 3kasA1 LEU 127 HA -0.24 0.04 0.38 -0.75 4.35 3.78 3kasA1 LEU 127 HB2 -0.38 0.05 0.06 -0.04 1.64 1.32 3kasA1 LEU 127 HB3 -0.38 -0.00 -0.06 -0.04 1.64 1.16 3kasA1 LEU 127 HG -0.14 -0.00 -0.13 -0.04 1.64 1.33 3kasA1 LEU 127 HD13 -0.24 -0.00 -0.16 -0.04 0.93 0.48 3kasA1 LEU 127 HD23 -0.28 0.01 -0.07 -0.04 0.89 0.50 3kasA1 LYS 128 H -0.71 0.60 -0.19 -0.55 8.42 7.56 3kasA1 LYS 128 HA -0.56 0.01 0.42 -0.75 4.32 3.44 3kasA1 LYS 128 HB2 -1.18 0.13 0.12 -0.04 1.87 0.89 3kasA1 LYS 128 HB3 -0.45 0.07 0.09 -0.04 1.79 1.45 3kasA1 LYS 128 HG2 -0.28 -0.00 -0.04 -0.04 1.46 1.10 3kasA1 LYS 128 HG3 -0.54 -0.02 0.02 -0.04 1.46 0.88 3kasA1 LYS 128 HD2 -0.06 0.03 -0.02 -0.04 1.69 1.61 3kasA1 LYS 128 HD3 -0.42 -0.04 -0.04 -0.04 1.68 1.14 3kasA1 LYS 128 HE2 -0.23 -0.01 0.02 -0.04 2.99 2.73 3kasA1 LYS 128 HE3 -0.14 0.02 -0.03 -0.04 2.99 2.79 3kasA1 ARG 129 H -0.26 0.46 -0.13 -0.55 8.46 7.97 3kasA1 ARG 129 HA -0.14 0.00 0.43 -0.75 4.34 3.87 3kasA1 ARG 129 HB2 -0.13 0.06 0.17 -0.04 1.90 1.96 3kasA1 ARG 129 HB3 -0.12 0.06 0.20 -0.04 1.80 1.89 3kasA1 ARG 129 HG2 -0.08 -0.04 -0.11 -0.04 1.67 1.40 3kasA1 ARG 129 HG3 -0.08 -0.02 0.03 -0.04 1.67 1.56 3kasA1 ARG 129 HD2 -0.06 -0.00 -0.04 -0.04 3.22 3.08 3kasA1 ARG 129 HD3 -0.05 -0.02 -0.01 -0.04 3.22 3.09 3kasA1 LYS 130 H -0.16 0.81 0.01 -0.55 8.42 8.53 3kasA1 LYS 130 HA -0.10 -0.03 0.37 -0.75 4.32 3.80 3kasA1 LYS 130 HB2 -0.15 0.07 0.14 -0.04 1.87 1.89 3kasA1 LYS 130 HB3 -0.11 -0.03 -0.04 -0.04 1.79 1.57 3kasA1 LYS 130 HG2 -0.08 0.01 0.04 -0.04 1.46 1.39 3kasA1 LYS 130 HG3 -0.06 0.04 -0.02 -0.04 1.46 1.38 3kasA1 LYS 130 HD2 -0.05 0.01 -0.00 -0.04 1.69 1.60 3kasA1 LYS 130 HD3 -0.06 -0.07 0.03 -0.04 1.68 1.54 3kasA1 LYS 130 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 3kasA1 LYS 130 HE3 -0.02 0.08 0.00 -0.04 2.99 3.01 3kasA1 LEU 131 H -0.21 0.68 -0.14 -0.55 8.37 8.16 3kasA1 LEU 131 HA -0.20 -0.02 0.35 -0.75 4.35 3.72 3kasA1 LEU 131 HB2 -0.21 0.00 0.06 -0.04 1.64 1.45 3kasA1 LEU 131 HB3 -0.21 0.13 0.16 -0.04 1.64 1.68 3kasA1 LEU 131 HG -0.13 -0.01 -0.35 -0.04 1.64 1.10 3kasA1 LEU 131 HD13 -0.26 -0.01 -0.04 -0.04 0.93 0.57 3kasA1 LEU 131 HD23 -0.07 0.00 -0.10 -0.04 0.89 0.68 3kasA1 SER 132 H -0.15 0.60 -0.10 -0.55 8.46 8.26 3kasA1 SER 132 HA -0.09 -0.04 0.38 -0.75 4.49 3.99 3kasA1 SER 132 HB2 -0.10 -0.03 0.12 -0.04 3.95 3.90 3kasA1 SER 132 HB3 -0.11 0.16 0.23 -0.04 3.93 4.16 3kasA1 GLU 133 H -0.10 0.75 -0.04 -0.55 8.60 8.66 3kasA1 GLU 133 HA -0.06 0.01 0.51 -0.75 4.29 3.99 3kasA1 GLU 133 HB2 -0.05 -0.06 0.07 -0.04 2.09 2.00 3kasA1 GLU 133 HB3 -0.07 -0.00 0.07 -0.04 1.99 1.95 3kasA1 GLU 133 HG2 -0.08 0.18 0.13 -0.04 2.34 2.52 3kasA1 GLU 133 HG3 -0.06 -0.02 -0.12 -0.04 2.34 2.09 3kasA1 LYS 134 H -0.10 0.72 -0.03 -0.55 8.42 8.46 3kasA1 LYS 134 HA -0.08 -0.00 0.48 -0.75 4.32 3.96 3kasA1 LYS 134 HB2 -0.14 0.16 0.14 -0.04 1.87 1.99 3kasA1 LYS 134 HB3 -0.13 -0.08 -0.02 -0.04 1.79 1.51 3kasA1 LYS 134 HG2 -0.09 -0.05 0.03 -0.04 1.46 1.31 3kasA1 LYS 134 HG3 -0.12 0.01 -0.07 -0.04 1.46 1.24 3kasA1 LYS 134 HD2 -0.12 -0.01 -0.01 -0.04 1.69 1.51 3kasA1 LYS 134 HD3 -0.09 -0.04 -0.00 -0.04 1.68 1.51 3kasA1 LYS 134 HE2 -0.05 -0.01 -0.06 -0.04 2.99 2.82 3kasA1 LYS 134 HE3 -0.06 -0.00 -0.12 -0.04 2.99 2.77 3kasA1 LEU 135 H -0.08 0.61 -0.20 -0.55 8.37 8.15 3kasA1 LEU 135 HA -0.02 -0.05 0.40 -0.75 4.35 3.93 3kasA1 LEU 135 HB2 -0.04 0.20 0.18 -0.04 1.64 1.94 3kasA1 LEU 135 HB3 0.04 -0.09 -0.00 -0.04 1.64 1.55 3kasA1 LEU 135 HG -0.07 0.15 -0.01 -0.04 1.64 1.67 3kasA1 LEU 135 HD13 -0.05 -0.01 -0.15 -0.04 0.93 0.67 3kasA1 LEU 135 HD23 0.12 -0.03 -0.05 -0.04 0.89 0.89 3kasA1 ASP 136 H -0.05 0.41 -0.26 -0.55 8.40 7.95 3kasA1 ASP 136 HA -0.01 -0.03 0.34 -0.75 4.63 4.17 3kasA1 ASP 136 HB2 -0.04 0.21 0.21 -0.04 2.71 3.04 3kasA1 ASP 136 HB3 -0.03 -0.09 0.02 -0.04 2.70 2.56 3kasA1 SER 137 H -0.06 0.38 -0.38 -0.55 8.46 7.85 3kasA1 SER 137 HA -0.05 0.11 0.68 -0.75 4.49 4.48 3kasA1 SER 137 HB2 -0.05 -0.09 0.15 -0.04 3.95 3.92 3kasA1 SER 137 HB3 -0.05 -0.03 0.02 -0.04 3.93 3.83 3kasA1 THR 138 H -0.08 0.52 -0.45 -0.55 8.28 7.71 3kasA1 THR 138 HA -0.22 0.09 0.78 -0.75 4.39 4.29 3kasA1 THR 138 HB -0.30 0.12 0.13 -0.04 4.32 4.22 3kasA1 THR 138 HG23 -0.95 -0.07 -0.21 -0.04 1.22 -0.05 3kasA1 ASP 139 H -0.25 0.22 0.12 -0.55 8.40 7.93 3kasA1 ASP 139 HA -0.08 0.13 0.81 -0.75 4.63 4.74 3kasA1 ASP 139 HB2 -0.08 0.16 0.03 -0.04 2.71 2.78 3kasA1 ASP 139 HB3 -0.10 0.02 0.20 -0.04 2.70 2.78 3kasA1 PHE 140 H 0.10 0.26 0.13 -0.55 8.34 8.28 3kasA1 PHE 140 HA -0.00 0.20 0.57 -0.75 4.62 4.63 3kasA1 PHE 140 HB2 -0.01 -0.02 0.14 -0.04 3.15 3.23 3kasA1 PHE 140 HB3 0.00 -0.04 -0.05 -0.04 3.06 2.94 3kasA1 PHE 140 HD2 -0.02 0.02 -0.07 -0.04 7.28 7.17 3kasA1 PHE 140 HE2 -0.04 0.08 -0.04 -0.04 7.38 7.34 3kasA1 PHE 140 HZ -0.05 0.05 -0.07 -0.04 7.32 7.21 3kasA1 THR 141 H 0.16 0.15 0.08 -0.55 8.28 8.12 3kasA1 THR 141 HA 0.20 0.04 0.25 -0.75 4.39 4.13 3kasA1 THR 141 HB 0.28 0.05 0.02 -0.04 4.32 4.63 3kasA1 THR 141 HG23 0.13 0.02 0.03 -0.04 1.22 1.35 3kasA1 SER 142 H 0.02 0.11 -0.48 -0.55 8.46 7.57 3kasA1 SER 142 HA -0.07 0.07 0.39 -0.75 4.49 4.12 3kasA1 SER 142 HB2 -0.03 0.11 -0.00 -0.04 3.95 3.98 3kasA1 SER 142 HB3 -0.04 0.06 -0.04 -0.04 3.93 3.87 3kasA1 THR 143 H -0.00 0.29 -0.21 -0.55 8.28 7.82 3kasA1 THR 143 HA -0.02 0.07 0.42 -0.75 4.39 4.10 3kasA1 THR 143 HB 0.05 0.09 0.17 -0.04 4.32 4.59 3kasA1 THR 143 HG23 0.05 0.01 -0.05 -0.04 1.22 1.18 3kasA1 ILE 144 H 0.05 0.47 -0.10 -0.55 8.25 8.12 3kasA1 ILE 144 HA 0.04 0.07 0.38 -0.75 4.18 3.92 3kasA1 ILE 144 HB 0.19 0.06 0.04 -0.04 1.89 2.14 3kasA1 ILE 144 HG12 0.09 0.02 -0.12 -0.04 1.49 1.44 3kasA1 ILE 144 HG13 0.13 0.22 -0.04 -0.04 1.21 1.47 3kasA1 ILE 144 HG23 0.21 -0.03 -0.15 -0.04 0.93 0.92 3kasA1 ILE 144 HD13 0.11 -0.03 -0.13 -0.04 0.88 0.79 3kasA1 LYS 145 H -0.22 0.62 -0.22 -0.55 8.42 8.04 3kasA1 LYS 145 HA -0.60 -0.08 0.45 -0.75 4.32 3.33 3kasA1 LYS 145 HB2 -0.94 0.07 0.13 -0.04 1.87 1.09 3kasA1 LYS 145 HB3 -0.32 0.16 0.15 -0.04 1.79 1.74 3kasA1 LYS 145 HG2 -0.28 0.01 -0.11 -0.04 1.46 1.04 3kasA1 LYS 145 HG3 -0.73 -0.11 0.02 -0.04 1.46 0.60 3kasA1 LYS 145 HD2 -0.34 -0.02 -0.03 -0.04 1.69 1.26 3kasA1 LYS 145 HD3 -0.19 0.04 -0.03 -0.04 1.68 1.46 3kasA1 LYS 145 HE2 -0.09 0.01 -0.03 -0.04 2.99 2.83 3kasA1 LYS 145 HE3 -0.05 -0.06 -0.03 -0.04 2.99 2.82 3kasA1 LEU 146 H -0.12 0.63 -0.08 -0.55 8.37 8.25 3kasA1 LEU 146 HA -0.07 -0.02 0.36 -0.75 4.35 3.87 3kasA1 LEU 146 HB2 -0.06 0.08 0.13 -0.04 1.64 1.74 3kasA1 LEU 146 HB3 -0.09 0.11 0.16 -0.04 1.64 1.77 3kasA1 LEU 146 HG -0.05 -0.06 0.05 -0.04 1.64 1.54 3kasA1 LEU 146 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 3kasA1 LEU 146 HD23 -0.23 -0.01 -0.19 -0.04 0.89 0.42 3kasA1 LEU 147 H -0.07 0.55 -0.24 -0.55 8.37 8.06 3kasA1 LEU 147 HA -0.13 0.04 0.46 -0.75 4.35 3.96 3kasA1 LEU 147 HB2 -0.03 0.04 0.10 -0.04 1.64 1.71 3kasA1 LEU 147 HB3 -0.07 -0.02 0.11 -0.04 1.64 1.62 3kasA1 LEU 147 HG -0.10 0.17 0.04 -0.04 1.64 1.70 3kasA1 LEU 147 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.81 3kasA1 LEU 147 HD23 -0.36 -0.01 -0.03 -0.04 0.89 0.45 3kasA1 ASN 148 H -0.03 0.45 -0.66 -0.55 8.53 7.75 3kasA1 ASN 148 HA 0.04 0.21 0.84 -0.75 4.76 5.10 3kasA1 ASN 148 HB2 0.05 0.07 0.13 -0.04 2.88 3.09 3kasA1 ASN 148 HB3 -0.00 0.04 0.17 -0.04 2.79 2.96 3kasA1 ASN 148 HD21 0.07 -0.03 0.19 -0.04 7.03 7.22 3kasA1 ASN 148 HD22 0.13 0.04 0.17 -0.04 7.74 8.04 3kasA1 GLU 149 H 0.06 0.40 -0.29 -0.55 8.60 8.22 3kasA1 GLU 149 HA -0.05 0.09 0.65 -0.75 4.29 4.23 3kasA1 GLU 149 HB2 -0.07 0.15 0.14 -0.04 2.09 2.26 3kasA1 GLU 149 HB3 -0.13 -0.15 0.13 -0.04 1.99 1.80 3kasA1 GLU 149 HG2 -0.06 -0.05 0.04 -0.04 2.34 2.23 3kasA1 GLU 149 HG3 -0.05 0.14 0.09 -0.04 2.34 2.49 3kasA1 ASN 150 H -0.10 0.17 0.19 -0.55 8.53 8.24 3kasA1 ASN 150 HA -0.08 0.07 0.26 -0.75 4.76 4.26 3kasA1 ASN 150 HB2 -0.09 -0.01 0.17 -0.04 2.88 2.91 3kasA1 ASN 150 HB3 -0.09 0.06 0.03 -0.04 2.79 2.75 3kasA1 ASN 150 HD21 -0.04 0.01 0.06 -0.04 7.03 7.02 3kasA1 ASN 150 HD22 -0.05 0.00 0.08 -0.04 7.74 7.73 3kasA1 SER 151 H -0.32 0.06 -0.27 -0.55 8.46 7.38 3kasA1 SER 151 HA -0.26 0.07 0.45 -0.75 4.49 4.00 3kasA1 SER 151 HB2 -0.43 -0.05 0.07 -0.04 3.95 3.50 3kasA1 SER 151 HB3 -1.33 0.06 -0.05 -0.04 3.93 2.56 3kasA1 TYR 152 H -0.27 0.50 -0.28 -0.55 8.29 7.68 3kasA1 TYR 152 HA -0.05 0.13 0.85 -0.75 4.56 4.73 3kasA1 TYR 152 HB2 -0.08 0.26 -0.02 -0.04 3.06 3.18 3kasA1 TYR 152 HB3 -0.06 -0.05 0.08 -0.04 2.98 2.91 3kasA1 TYR 152 HD2 -0.11 0.09 -0.06 -0.04 7.15 7.04 3kasA1 TYR 152 HE2 -0.20 0.03 -0.15 -0.04 6.85 6.49 3kasA1 VAL 153 H -0.05 0.08 -0.10 -0.55 8.24 7.62 3kasA1 VAL 153 HA 0.02 0.03 0.06 -0.75 4.13 3.49 3kasA1 VAL 153 HB -0.05 0.02 0.07 -0.04 2.12 2.12 3kasA1 VAL 153 HG13 -0.04 -0.04 -0.18 -0.04 0.97 0.67 3kasA1 VAL 153 HG23 -0.03 -0.00 -0.56 -0.04 0.95 0.32 3kasA1 PRO 154 HA -0.10 0.32 0.72 -0.51 4.44 4.87 3kasA1 PRO 154 HB2 -0.12 -0.05 0.16 -0.04 2.28 2.23 3kasA1 PRO 154 HB3 -0.18 -0.01 0.07 -0.04 2.02 1.87 3kasA1 PRO 154 HG2 -0.08 0.01 0.09 -0.04 2.03 2.01 3kasA1 PRO 154 HG3 -0.09 -0.01 0.01 -0.04 2.03 1.90 3kasA1 PRO 154 HD2 -0.05 0.10 -0.01 -0.04 3.68 3.68 3kasA1 PRO 154 HD3 -0.06 0.03 0.11 -0.04 3.65 3.70 3kasA1 ARG 155 H -0.03 0.44 0.03 -0.55 8.46 8.35 3kasA1 ARG 155 HA 0.01 0.03 0.92 -0.75 4.34 4.55 3kasA1 ARG 155 HB2 0.04 -0.20 0.01 -0.04 1.90 1.71 3kasA1 ARG 155 HB3 0.05 0.34 -0.20 -0.04 1.80 1.95 3kasA1 ARG 155 HG2 0.03 0.22 0.08 -0.04 1.67 1.96 3kasA1 ARG 155 HG3 0.04 -0.47 0.27 -0.04 1.67 1.47 3kasA1 ARG 155 HD2 0.02 0.47 0.23 -0.04 3.22 3.91 3kasA1 ARG 155 HD3 0.03 -0.12 0.06 -0.04 3.22 3.14 3kasA1 GLU 156 H -0.02 0.18 -0.04 -0.55 8.60 8.18 3kasA1 GLU 156 HA 0.08 -0.04 0.39 -0.75 4.29 3.96 3kasA1 GLU 156 HB2 0.03 0.10 0.15 -0.04 2.09 2.33 3kasA1 GLU 156 HB3 0.05 0.00 0.10 -0.04 1.99 2.10 3kasA1 GLU 156 HG2 0.20 0.16 -0.19 -0.04 2.34 2.47 3kasA1 GLU 156 HG3 0.26 -0.15 0.04 -0.04 2.34 2.45 3kasA1 ALA 157 H 0.24 0.01 0.13 -0.55 8.40 8.24 3kasA1 ALA 157 HA 0.11 0.01 0.40 -0.75 4.34 4.10 3kasA1 ALA 157 HB3 0.19 -0.02 0.14 -0.04 1.41 1.67 3kasA1 GLY 158 H 0.06 0.10 0.18 -0.55 8.43 8.22 3kasA1 GLY 158 HA2 0.03 0.20 0.34 -0.51 4.01 4.07 3kasA1 GLY 158 HA3 0.04 0.09 0.45 -0.51 4.01 4.08 3kasA1 SER 159 H 0.05 0.42 -0.44 -0.55 8.46 7.95 3kasA1 SER 159 HA 0.03 0.13 0.43 -0.75 4.49 4.32 3kasA1 SER 159 HB2 0.01 -0.03 0.18 -0.04 3.95 4.07 3kasA1 SER 159 HB3 0.03 0.06 0.06 -0.04 3.93 4.04 3kasA1 GLN 160 H 0.01 0.19 0.20 -0.55 8.47 8.33 3kasA1 GLN 160 HA 0.02 0.14 0.48 -0.75 4.36 4.24 3kasA1 GLN 160 HB2 0.00 -0.01 0.20 -0.04 2.15 2.30 3kasA1 GLN 160 HB3 0.00 0.06 -0.01 -0.04 2.02 2.03 3kasA1 GLN 160 HG2 0.02 0.02 0.08 -0.04 2.40 2.48 3kasA1 GLN 160 HG3 0.01 0.03 0.06 -0.04 2.39 2.44 3kasA1 GLN 160 HE21 0.02 0.02 0.01 -0.04 6.97 6.97 3kasA1 GLN 160 HE22 0.02 0.02 0.02 -0.04 7.69 7.71 3kasA1 LYS 161 H 0.01 0.11 -0.05 -0.55 8.42 7.93 3kasA1 LYS 161 HA 0.04 0.19 0.58 -0.75 4.32 4.37 3kasA1 LYS 161 HB2 0.01 0.05 0.06 -0.04 1.87 1.94 3kasA1 LYS 161 HB3 0.04 0.09 -0.10 -0.04 1.79 1.77 3kasA1 LYS 161 HG2 -0.03 0.02 0.02 -0.04 1.46 1.43 3kasA1 LYS 161 HG3 -0.02 -0.13 0.07 -0.04 1.46 1.34 3kasA1 LYS 161 HD2 -0.04 0.14 -0.09 -0.04 1.69 1.66 3kasA1 LYS 161 HD3 -0.05 -0.02 -0.44 -0.04 1.68 1.13 3kasA1 LYS 161 HE2 -0.07 -0.06 0.01 -0.04 2.99 2.84 3kasA1 LYS 161 HE3 -0.05 -0.09 0.03 -0.04 2.99 2.84 3kasA1 ASP 162 H 0.04 0.08 -0.22 -0.55 8.40 7.75 3kasA1 ASP 162 HA 0.04 0.12 0.48 -0.75 4.63 4.52 3kasA1 ASP 162 HB2 0.05 0.17 -0.12 -0.04 2.71 2.77 3kasA1 ASP 162 HB3 0.04 0.14 0.04 -0.04 2.70 2.88 3kasA1 GLU 163 H 0.03 0.47 -0.35 -0.55 8.60 8.21 3kasA1 GLU 163 HA 0.02 -0.03 0.37 -0.75 4.29 3.89 3kasA1 GLU 163 HB2 0.02 0.08 0.06 -0.04 2.09 2.21 3kasA1 GLU 163 HB3 0.03 0.12 0.15 -0.04 1.99 2.24 3kasA1 GLU 163 HG2 0.02 -0.01 -0.10 -0.04 2.34 2.22 3kasA1 GLU 163 HG3 0.01 -0.06 0.03 -0.04 2.34 2.29 3kasA1 ASN 164 H 0.06 0.58 -0.07 -0.55 8.53 8.55 3kasA1 ASN 164 HA 0.07 0.00 0.53 -0.75 4.76 4.61 3kasA1 ASN 164 HB2 0.15 0.21 0.30 -0.04 2.88 3.50 3kasA1 ASN 164 HB3 0.20 -0.09 -0.00 -0.04 2.79 2.86 3kasA1 ASN 164 HD21 -0.03 -0.10 -0.00 -0.04 7.03 6.86 3kasA1 ASN 164 HD22 -0.06 0.28 0.13 -0.04 7.74 8.05 3kasA1 LEU 165 H 0.11 0.69 -0.04 -0.55 8.37 8.58 3kasA1 LEU 165 HA -0.19 -0.02 0.34 -0.75 4.35 3.73 3kasA1 LEU 165 HB2 -0.05 0.10 0.16 -0.04 1.64 1.80 3kasA1 LEU 165 HB3 -0.04 0.06 0.16 -0.04 1.64 1.77 3kasA1 LEU 165 HG -0.14 -0.07 -0.08 -0.04 1.64 1.31 3kasA1 LEU 165 HD13 -0.67 -0.03 0.05 -0.04 0.93 0.24 3kasA1 LEU 165 HD23 -0.14 0.03 0.05 -0.04 0.89 0.79 3kasA1 ALA 166 H -0.01 0.65 -0.14 -0.55 8.40 8.36 3kasA1 ALA 166 HA -0.11 -0.04 0.40 -0.75 4.34 3.83 3kasA1 ALA 166 HB3 -0.04 0.03 0.07 -0.04 1.41 1.44 3kasA1 LEU 167 H 0.00 0.54 -0.29 -0.55 8.37 8.08 3kasA1 LEU 167 HA -0.05 0.00 0.45 -0.75 4.35 4.00 3kasA1 LEU 167 HB2 0.04 0.17 0.20 -0.04 1.64 2.01 3kasA1 LEU 167 HB3 0.01 -0.07 0.02 -0.04 1.64 1.55 3kasA1 LEU 167 HG 0.01 0.21 0.08 -0.04 1.64 1.90 3kasA1 LEU 167 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 3kasA1 LEU 167 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.80 3kasA1 TYR 168 H 0.09 0.57 -0.04 -0.55 8.29 8.36 3kasA1 TYR 168 HA -0.09 0.01 0.49 -0.75 4.56 4.21 3kasA1 TYR 168 HB2 -0.01 -0.01 0.07 -0.04 3.06 3.07 3kasA1 TYR 168 HB3 -0.22 0.09 0.20 -0.04 2.98 3.00 3kasA1 TYR 168 HD2 -0.15 0.02 -0.08 -0.04 7.15 6.90 3kasA1 TYR 168 HE2 -0.09 -0.01 -0.06 -0.04 6.85 6.65 3kasA1 VAL 169 H -0.10 0.84 0.03 -0.55 8.24 8.46 3kasA1 VAL 169 HA -0.48 -0.01 0.37 -0.75 4.13 3.25 3kasA1 VAL 169 HB -0.32 0.11 0.12 -0.04 2.12 1.99 3kasA1 VAL 169 HG13 -0.85 -0.02 -0.17 -0.04 0.97 -0.11 3kasA1 VAL 169 HG23 -0.15 0.01 0.01 -0.04 0.95 0.77 3kasA1 GLU 170 H -0.28 0.49 -0.31 -0.55 8.60 7.95 3kasA1 GLU 170 HA -0.31 -0.01 0.29 -0.75 4.29 3.51 3kasA1 GLU 170 HB2 -0.15 0.04 0.09 -0.04 2.09 2.03 3kasA1 GLU 170 HB3 -0.12 0.11 0.14 -0.04 1.99 2.07 3kasA1 GLU 170 HG2 -0.05 -0.02 -0.16 -0.04 2.34 2.06 3kasA1 GLU 170 HG3 -0.04 -0.02 -0.05 -0.04 2.34 2.19 3kasA1 ASN 171 H -0.24 0.55 -0.15 -0.55 8.53 8.14 3kasA1 ASN 171 HA -0.14 0.02 0.52 -0.75 4.76 4.41 3kasA1 ASN 171 HB2 -0.13 0.08 0.15 -0.04 2.88 2.94 3kasA1 ASN 171 HB3 -0.29 0.06 0.18 -0.04 2.79 2.69 3kasA1 ASN 171 HD21 -0.07 -0.01 -0.00 -0.04 7.03 6.91 3kasA1 ASN 171 HD22 -0.08 0.01 0.05 -0.04 7.74 7.68 3kasA1 GLN 172 H -0.57 0.66 -0.04 -0.55 8.47 7.98 3kasA1 GLN 172 HA -0.64 -0.02 0.42 -0.75 4.36 3.37 3kasA1 GLN 172 HB2 -0.62 0.16 0.17 -0.04 2.15 1.82 3kasA1 GLN 172 HB3 -0.71 -0.04 -0.03 -0.04 2.02 1.21 3kasA1 GLN 172 HG2 -1.06 0.06 0.05 -0.04 2.40 1.41 3kasA1 GLN 172 HG3 -0.79 -0.06 -0.03 -0.04 2.39 1.46 3kasA1 GLN 172 HE21 -0.14 -0.00 -0.02 -0.04 6.97 6.76 3kasA1 GLN 172 HE22 -0.36 -0.00 -0.04 -0.04 7.69 7.24 3kasA1 PHE 173 H -0.35 0.58 -0.18 -0.55 8.34 7.83 3kasA1 PHE 173 HA -0.14 0.00 0.41 -0.75 4.62 4.14 3kasA1 PHE 173 HB2 -0.14 0.17 0.11 -0.04 3.15 3.25 3kasA1 PHE 173 HB3 -0.04 -0.05 -0.03 -0.04 3.06 2.90 3kasA1 PHE 173 HD2 -0.04 0.01 -0.23 -0.04 7.28 6.99 3kasA1 PHE 173 HE2 -0.11 0.03 -0.22 -0.04 7.38 7.04 3kasA1 PHE 173 HZ -0.09 -0.07 -0.22 -0.04 7.32 6.91 3kasA1 ARG 174 H -0.09 0.45 -0.22 -0.55 8.46 8.06 3kasA1 ARG 174 HA 0.02 0.01 0.43 -0.75 4.34 4.06 3kasA1 ARG 174 HB2 -0.08 0.14 0.22 -0.04 1.90 2.14 3kasA1 ARG 174 HB3 -0.02 -0.05 0.06 -0.04 1.80 1.74 3kasA1 ARG 174 HG2 0.04 -0.05 0.05 -0.04 1.67 1.66 3kasA1 ARG 174 HG3 -0.01 0.25 0.10 -0.04 1.67 1.97 3kasA1 ARG 174 HD2 -0.02 -0.04 0.00 -0.04 3.22 3.13 3kasA1 ARG 174 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 3kasA1 GLU 175 H -0.26 0.46 -0.12 -0.55 8.60 8.13 3kasA1 GLU 175 HA -0.06 0.05 0.52 -0.75 4.29 4.05 3kasA1 GLU 175 HB2 -0.37 0.06 0.13 -0.04 2.09 1.88 3kasA1 GLU 175 HB3 -0.09 -0.05 0.02 -0.04 1.99 1.83 3kasA1 GLU 175 HG2 -0.08 -0.03 0.01 -0.04 2.34 2.20 3kasA1 GLU 175 HG3 -0.17 0.12 -0.02 -0.04 2.34 2.24 3kasA1 PHE 176 H -0.31 0.47 -0.20 -0.55 8.34 7.75 3kasA1 PHE 176 HA -0.01 0.01 0.45 -0.75 4.62 4.31 3kasA1 PHE 176 HB2 -0.02 0.06 0.02 -0.04 3.15 3.17 3kasA1 PHE 176 HB3 -0.04 -0.02 0.01 -0.04 3.06 2.97 3kasA1 PHE 176 HD2 -0.00 -0.02 -0.13 -0.04 7.28 7.08 3kasA1 PHE 176 HE2 0.04 -0.07 -0.06 -0.04 7.38 7.25 3kasA1 PHE 176 HZ -0.05 -0.10 -0.06 -0.04 7.32 7.07 3kasA1 LYS 177 H 0.07 0.21 -0.68 -0.55 8.42 7.46 3kasA1 LYS 177 HA 0.06 0.07 0.28 -0.75 4.32 3.98 3kasA1 LYS 177 HB2 0.08 0.18 0.00 -0.04 1.87 2.10 3kasA1 LYS 177 HB3 0.06 -0.07 0.15 -0.04 1.79 1.89 3kasA1 LYS 177 HG2 0.04 -0.01 0.00 -0.04 1.46 1.45 3kasA1 LYS 177 HG3 0.06 0.20 -0.28 -0.04 1.46 1.40 3kasA1 LYS 177 HD2 0.05 0.00 -0.05 -0.04 1.69 1.65 3kasA1 LYS 177 HD3 0.04 -0.06 -0.00 -0.04 1.68 1.62 3kasA1 LYS 177 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 3kasA1 LYS 177 HE3 0.04 0.08 0.00 -0.04 2.99 3.07 3kasA1 LEU 178 H 0.10 0.18 -0.07 -0.55 8.37 8.03 3kasA1 LEU 178 HA 0.09 0.09 0.50 -0.75 4.35 4.28 3kasA1 LEU 178 HB2 0.07 -0.06 -0.09 -0.04 1.64 1.51 3kasA1 LEU 178 HB3 0.08 0.02 -0.06 -0.04 1.64 1.64 3kasA1 LEU 178 HG 0.07 0.15 -0.02 -0.04 1.64 1.80 3kasA1 LEU 178 HD13 -0.39 -0.04 -0.06 -0.04 0.93 0.39 3kasA1 LEU 178 HD23 0.03 0.03 -0.16 -0.04 0.89 0.74 3kasA1 SER 179 H 0.09 0.16 0.36 -0.55 8.46 8.52 3kasA1 SER 179 HA 0.04 0.06 0.39 -0.75 4.49 4.23 3kasA1 SER 179 HB2 0.07 0.04 0.14 -0.04 3.95 4.15 3kasA1 SER 179 HB3 0.02 -0.01 0.10 -0.04 3.93 3.99 3kasA1 LYS 180 H 0.14 0.25 -0.00 -0.55 8.42 8.26 3kasA1 LYS 180 HA 0.12 0.15 0.43 -0.75 4.32 4.27 3kasA1 LYS 180 HB2 0.05 0.11 -0.06 -0.04 1.87 1.94 3kasA1 LYS 180 HB3 0.11 -0.08 -0.06 -0.04 1.79 1.72 3kasA1 LYS 180 HG2 0.29 -0.05 -0.37 -0.04 1.46 1.30 3kasA1 LYS 180 HG3 0.12 0.03 0.05 -0.04 1.46 1.63 3kasA1 LYS 180 HD2 -0.04 0.02 -0.04 -0.04 1.69 1.59 3kasA1 LYS 180 HD3 -0.20 -0.04 -0.12 -0.04 1.68 1.28 3kasA1 LYS 180 HE2 -0.02 -0.04 -0.10 -0.04 2.99 2.79 3kasA1 LYS 180 HE3 0.03 0.03 -0.02 -0.04 2.99 2.99 3kasA1 VAL 181 H 0.20 0.24 0.14 -0.55 8.24 8.28 3kasA1 VAL 181 HA 0.32 0.29 1.00 -0.75 4.13 4.99 3kasA1 VAL 181 HB 0.22 0.05 0.20 -0.04 2.12 2.54 3kasA1 VAL 181 HG13 0.13 -0.01 -0.23 -0.04 0.97 0.82 3kasA1 VAL 181 HG23 0.12 0.00 -0.11 -0.04 0.95 0.92 3kasA1 TRP 182 H 0.05 0.55 0.33 -0.55 7.97 8.36 3kasA1 TRP 182 HA 0.08 0.13 0.79 -0.75 4.62 4.86 3kasA1 TRP 182 HB2 0.07 -0.03 0.11 -0.04 3.23 3.34 3kasA1 TRP 182 HB3 0.06 0.05 -0.37 -0.04 3.23 2.92 3kasA1 TRP 182 HD1 0.10 0.21 -0.24 -0.04 7.22 7.25 3kasA1 TRP 182 HE1 -0.22 -0.01 -0.20 -0.04 10.20 9.72 3kasA1 TRP 182 HE3 0.06 -0.05 -0.46 -0.04 7.59 7.09 3kasA1 TRP 182 HZ2 -0.73 -0.00 -0.17 -0.04 7.44 6.49 3kasA1 TRP 182 HZ3 -0.01 0.05 -0.35 -0.04 7.13 6.78 3kasA1 TRP 182 HH2 -0.21 0.02 -0.20 -0.04 7.19 6.76 3kasA1 ARG 183 H 0.36 0.21 0.19 -0.55 8.46 8.67 3kasA1 ARG 183 HA 0.02 0.28 1.09 -0.75 4.34 4.98 3kasA1 ARG 183 HB2 0.13 -0.01 0.08 -0.04 1.90 2.06 3kasA1 ARG 183 HB3 0.08 -0.03 -0.07 -0.04 1.80 1.73 3kasA1 ARG 183 HG2 0.01 0.03 -0.11 -0.04 1.67 1.56 3kasA1 ARG 183 HG3 0.08 -0.04 -0.22 -0.04 1.67 1.45 3kasA1 ARG 183 HD2 0.07 0.01 -0.04 -0.04 3.22 3.22 3kasA1 ARG 183 HD3 0.04 -0.02 -0.07 -0.04 3.22 3.13 3kasA1 ASP 184 H 0.15 0.65 0.23 -0.55 8.40 8.88 3kasA1 ASP 184 HA 0.29 0.19 0.88 -0.75 4.63 5.24 3kasA1 ASP 184 HB2 0.57 0.05 -0.09 -0.04 2.71 3.20 3kasA1 ASP 184 HB3 0.56 -0.10 0.18 -0.04 2.70 3.31 3kasA1 GLN 185 H 0.04 0.22 0.04 -0.55 8.47 8.22 3kasA1 GLN 185 HA -0.00 0.20 0.78 -0.75 4.36 4.59 3kasA1 GLN 185 HB2 -0.01 -0.04 -0.01 -0.04 2.15 2.05 3kasA1 GLN 185 HB3 -0.06 0.02 0.03 -0.04 2.02 1.97 3kasA1 GLN 185 HG2 -0.39 0.03 -0.09 -0.04 2.40 1.90 3kasA1 GLN 185 HG3 -0.14 0.01 -0.03 -0.04 2.39 2.19 3kasA1 GLN 185 HE21 0.12 0.00 -0.07 -0.04 6.97 6.99 3kasA1 GLN 185 HE22 -0.03 0.01 -0.13 -0.04 7.69 7.50 3kasA1 HIS 186 H -0.06 0.51 0.32 -0.55 8.41 8.63 3kasA1 HIS 186 HA 0.00 0.19 0.73 -0.75 4.63 4.80 3kasA1 HIS 186 HB2 0.04 -0.14 -0.07 -0.04 3.26 3.04 3kasA1 HIS 186 HB3 0.05 0.06 -0.12 -0.04 3.20 3.15 3kasA1 HIS 186 HD2 0.21 -0.01 -0.37 -0.04 6.97 6.75 3kasA1 HIS 186 HE1 0.13 0.12 -0.19 -0.04 7.75 7.76 3kasA1 PHE 187 H 0.24 0.25 0.14 -0.55 8.34 8.42 3kasA1 PHE 187 HA 0.08 0.33 1.10 -0.75 4.62 5.37 3kasA1 PHE 187 HB2 0.06 0.02 0.14 -0.04 3.15 3.32 3kasA1 PHE 187 HB3 0.05 0.02 -0.01 -0.04 3.06 3.07 3kasA1 PHE 187 HD2 0.04 0.03 -0.14 -0.04 7.28 7.18 3kasA1 PHE 187 HE2 0.03 -0.00 -0.09 -0.04 7.38 7.28 3kasA1 PHE 187 HZ 0.03 -0.00 -0.07 -0.04 7.32 7.24 3kasA1 VAL 188 H 0.15 0.50 0.30 -0.55 8.24 8.64 3kasA1 VAL 188 HA 0.11 0.27 0.90 -0.75 4.13 4.65 3kasA1 VAL 188 HB 0.04 0.05 -0.09 -0.04 2.12 2.08 3kasA1 VAL 188 HG13 0.05 -0.00 -0.32 -0.04 0.97 0.65 3kasA1 VAL 188 HG23 0.02 -0.03 -0.18 -0.04 0.95 0.71 3kasA1 LYS 189 H 0.11 0.23 0.13 -0.55 8.42 8.33 3kasA1 LYS 189 HA 0.03 0.25 0.99 -0.75 4.32 4.84 3kasA1 LYS 189 HB2 0.21 0.00 0.19 -0.04 1.87 2.22 3kasA1 LYS 189 HB3 -0.07 0.02 -0.01 -0.04 1.79 1.69 3kasA1 LYS 189 HG2 -0.03 -0.03 -0.14 -0.04 1.46 1.22 3kasA1 LYS 189 HG3 0.02 0.00 -0.07 -0.04 1.46 1.38 3kasA1 LYS 189 HD2 -0.13 0.07 0.02 -0.04 1.69 1.61 3kasA1 LYS 189 HD3 -0.29 -0.03 -0.06 -0.04 1.68 1.25 3kasA1 LYS 189 HE2 -0.10 0.04 -0.03 -0.04 2.99 2.87 3kasA1 LYS 189 HE3 -0.05 -0.05 -0.07 -0.04 2.99 2.78 3kasA1 ILE 190 H -0.04 0.55 0.29 -0.55 8.25 8.50 3kasA1 ILE 190 HA -0.03 0.18 0.86 -0.75 4.18 4.44 3kasA1 ILE 190 HB -1.05 -0.08 0.12 -0.04 1.89 0.84 3kasA1 ILE 190 HG12 -0.12 0.16 -0.02 -0.04 1.49 1.47 3kasA1 ILE 190 HG13 -0.09 -0.01 -0.48 -0.04 1.21 0.58 3kasA1 ILE 190 HG23 -0.53 -0.01 -0.14 -0.04 0.93 0.20 3kasA1 ILE 190 HD13 -0.13 -0.02 -0.12 -0.04 0.88 0.56 3kasA1 GLN 191 H -0.01 0.12 0.17 -0.55 8.47 8.20 3kasA1 GLN 191 HA 0.06 0.39 1.00 -0.75 4.36 5.05 3kasA1 GLN 191 HB2 0.15 0.04 -0.08 -0.04 2.15 2.22 3kasA1 GLN 191 HB3 0.16 -0.23 0.13 -0.04 2.02 2.04 3kasA1 GLN 191 HG2 0.10 0.06 -0.18 -0.04 2.40 2.34 3kasA1 GLN 191 HG3 0.08 0.06 -0.39 -0.04 2.39 2.10 3kasA1 GLN 191 HE21 0.15 0.56 -0.08 -0.04 6.97 7.56 3kasA1 GLN 191 HE22 0.12 -0.00 -0.20 -0.04 7.69 7.57 3kasA1 VAL 192 H 0.02 0.70 0.29 -0.55 8.24 8.71 3kasA1 VAL 192 HA -0.00 0.10 0.83 -0.75 4.13 4.29 3kasA1 VAL 192 HB -0.01 0.09 -0.03 -0.04 2.12 2.13 3kasA1 VAL 192 HG13 0.02 0.00 0.10 -0.04 0.97 1.04 3kasA1 VAL 192 HG23 0.12 -0.01 -0.21 -0.04 0.95 0.81 3kasA1 LYS 193 H -0.51 0.11 0.12 -0.55 8.42 7.59 3kasA1 LYS 193 HA -0.23 0.03 0.76 -0.75 4.32 4.12 3kasA1 LYS 193 HB2 -0.12 0.11 0.07 -0.04 1.87 1.90 3kasA1 LYS 193 HB3 -0.43 -0.08 0.03 -0.04 1.79 1.26 3kasA1 LYS 193 HG2 -0.25 -0.13 0.08 -0.04 1.46 1.12 3kasA1 LYS 193 HG3 -0.06 0.11 -0.07 -0.04 1.46 1.39 3kasA1 LYS 193 HD2 0.04 0.07 -0.06 -0.04 1.69 1.70 3kasA1 LYS 193 HD3 0.11 -0.11 -0.20 -0.04 1.68 1.44 3kasA1 LYS 193 HE2 0.30 0.41 -0.07 -0.04 2.99 3.59 3kasA1 LYS 193 HE3 0.28 -0.15 0.02 -0.04 2.99 3.10 3kasA1 ASP 194 H -0.06 0.09 0.06 -0.55 8.40 7.94 3kasA1 ASP 194 HA -0.03 0.05 0.41 -0.75 4.63 4.30 3kasA1 ASP 194 HB2 -0.03 0.35 0.16 -0.04 2.71 3.15 3kasA1 ASP 194 HB3 -0.02 0.13 0.04 -0.04 2.70 2.81 3kasA1 SER 195 H -0.01 0.11 0.14 -0.55 8.46 8.15 3kasA1 SER 195 HA -0.00 0.09 0.48 -0.75 4.49 4.30 3kasA1 SER 195 HB2 -0.00 0.01 0.02 -0.04 3.95 3.94 3kasA1 SER 195 HB3 -0.00 0.01 0.11 -0.04 3.93 4.01 3kasA1 ALA 196 H -0.01 -0.00 -0.18 -0.55 8.40 7.66 3kasA1 ALA 196 HA 0.00 0.05 0.61 -0.75 4.34 4.25 3kasA1 ALA 196 HB3 -0.00 0.01 -0.00 -0.04 1.41 1.38 3kasA1 GLN 197 H 0.01 0.06 0.10 -0.55 8.47 8.09 3kasA1 GLN 197 HA 0.01 0.11 0.39 -0.75 4.36 4.12 3kasA1 GLN 197 HB2 0.01 -0.08 0.07 -0.04 2.15 2.11 3kasA1 GLN 197 HB3 0.02 0.15 0.07 -0.04 2.02 2.22 3kasA1 GLN 197 HG2 0.01 0.01 0.06 -0.04 2.40 2.44 3kasA1 GLN 197 HG3 0.02 -0.05 0.04 -0.04 2.39 2.35 3kasA1 GLN 197 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.91 3kasA1 GLN 197 HE22 0.02 0.00 0.00 -0.04 7.69 7.67 3kasA1 ASN 198 H 0.02 0.11 0.20 -0.55 8.53 8.31 3kasA1 ASN 198 HA 0.01 0.22 0.83 -0.75 4.76 5.07 3kasA1 ASN 198 HB2 0.03 0.03 0.17 -0.04 2.88 3.06 3kasA1 ASN 198 HB3 0.02 0.06 0.20 -0.04 2.79 3.02 3kasA1 ASN 198 HD21 0.05 -0.12 0.10 -0.04 7.03 7.02 3kasA1 ASN 198 HD22 0.07 0.09 0.15 -0.04 7.74 8.00 3kasA1 SER 199 H 0.01 0.46 0.37 -0.55 8.46 8.75 3kasA1 SER 199 HA 0.01 0.30 1.04 -0.75 4.49 5.09 3kasA1 SER 199 HB2 0.01 -0.05 -0.01 -0.04 3.95 3.86 3kasA1 SER 199 HB3 0.01 0.06 -0.20 -0.04 3.93 3.75 3kasA1 VAL 200 H 0.00 0.56 0.39 -0.55 8.24 8.64 3kasA1 VAL 200 HA -0.01 0.30 1.06 -0.75 4.13 4.73 3kasA1 VAL 200 HB -0.02 -0.13 0.17 -0.04 2.12 2.10 3kasA1 VAL 200 HG13 -0.04 0.01 -0.14 -0.04 0.97 0.76 3kasA1 VAL 200 HG23 -0.02 0.00 -0.15 -0.04 0.95 0.74 3kasA1 ILE 201 H 0.00 0.65 0.35 -0.55 8.25 8.70 3kasA1 ILE 201 HA 0.03 0.15 0.98 -0.75 4.18 4.59 3kasA1 ILE 201 HB 0.01 0.07 0.02 -0.04 1.89 1.95 3kasA1 ILE 201 HG12 0.01 -0.04 -0.25 -0.04 1.49 1.17 3kasA1 ILE 201 HG13 0.01 -0.09 -0.52 -0.04 1.21 0.57 3kasA1 ILE 201 HG23 0.02 -0.01 -0.32 -0.04 0.93 0.58 3kasA1 ILE 201 HD13 -0.00 0.01 -0.19 -0.04 0.88 0.66 3kasA1 ILE 202 H 0.08 0.64 0.35 -0.55 8.25 8.78 3kasA1 ILE 202 HA 0.03 0.19 1.10 -0.75 4.18 4.74 3kasA1 ILE 202 HB 0.06 -0.02 0.10 -0.04 1.89 1.99 3kasA1 ILE 202 HG12 -0.00 0.02 -0.10 -0.04 1.49 1.38 3kasA1 ILE 202 HG13 0.01 -0.09 -0.19 -0.04 1.21 0.90 3kasA1 ILE 202 HG23 0.01 0.02 -0.11 -0.04 0.93 0.81 3kasA1 ILE 202 HD13 -0.02 0.00 -0.11 -0.04 0.88 0.71 3kasA1 VAL 203 H 0.05 0.79 0.36 -0.55 8.24 8.89 3kasA1 VAL 203 HA 0.10 0.22 0.88 -0.75 4.13 4.58 3kasA1 VAL 203 HB 0.03 0.01 -0.03 -0.04 2.12 2.09 3kasA1 VAL 203 HG13 0.03 -0.00 -0.40 -0.04 0.97 0.56 3kasA1 VAL 203 HG23 0.03 -0.01 -0.28 -0.04 0.95 0.64 3kasA1 ASP 204 H 0.12 0.62 0.19 -0.55 8.40 8.79 3kasA1 ASP 204 HA 0.04 0.21 0.96 -0.75 4.63 5.09 3kasA1 ASP 204 HB2 0.15 0.06 0.15 -0.04 2.71 3.03 3kasA1 ASP 204 HB3 0.09 0.00 0.22 -0.04 2.70 2.96 3kasA1 LYS 205 H 0.02 0.63 0.25 -0.55 8.42 8.77 3kasA1 LYS 205 HA 0.02 0.02 0.33 -0.75 4.32 3.94 3kasA1 LYS 205 HB2 0.01 0.02 0.03 -0.04 1.87 1.89 3kasA1 LYS 205 HB3 0.01 -0.04 0.05 -0.04 1.79 1.77 3kasA1 LYS 205 HG2 0.02 -0.05 -0.10 -0.04 1.46 1.29 3kasA1 LYS 205 HG3 0.02 0.03 -0.22 -0.04 1.46 1.25 3kasA1 LYS 205 HD2 0.01 0.09 -0.23 -0.04 1.69 1.52 3kasA1 LYS 205 HD3 0.01 0.06 -0.04 -0.04 1.68 1.68 3kasA1 LYS 205 HE2 0.01 -0.06 -0.03 -0.04 2.99 2.87 3kasA1 LYS 205 HE3 0.01 -0.04 -0.07 -0.04 2.99 2.85 3kasA1 ASN 206 H 0.02 0.11 -0.47 -0.55 8.53 7.64 3kasA1 ASN 206 HA 0.02 0.13 0.84 -0.75 4.76 4.99 3kasA1 ASN 206 HB2 0.02 -0.02 0.16 -0.04 2.88 3.00 3kasA1 ASN 206 HB3 0.02 0.02 0.04 -0.04 2.79 2.82 3kasA1 ASN 206 HD21 0.01 -0.01 0.00 -0.04 7.03 6.99 3kasA1 ASN 206 HD22 0.01 -0.00 0.03 -0.04 7.74 7.73 3kasA1 GLY 207 H 0.02 0.26 0.06 -0.55 8.43 8.23 3kasA1 GLY 207 HA2 0.01 0.00 0.32 -0.51 4.01 3.84 3kasA1 GLY 207 HA3 0.02 0.09 0.52 -0.51 4.01 4.13 3kasA1 ARG 208 H 0.03 0.40 -0.65 -0.55 8.46 7.69 3kasA1 ARG 208 HA 0.03 0.10 0.15 -0.75 4.34 3.86 3kasA1 ARG 208 HB2 0.01 0.17 -0.23 -0.04 1.90 1.81 3kasA1 ARG 208 HB3 0.01 -0.05 0.12 -0.04 1.80 1.83 3kasA1 ARG 208 HG2 0.01 -0.00 -0.08 -0.04 1.67 1.56 3kasA1 ARG 208 HG3 0.01 -0.01 -0.18 -0.04 1.67 1.45 3kasA1 ARG 208 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.12 3kasA1 ARG 208 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 3kasA1 LEU 209 H 0.05 0.15 -0.11 -0.55 8.37 7.91 3kasA1 LEU 209 HA -0.05 0.15 0.83 -0.75 4.35 4.54 3kasA1 LEU 209 HB2 0.08 -0.02 0.07 -0.04 1.64 1.72 3kasA1 LEU 209 HB3 -0.14 0.03 -0.01 -0.04 1.64 1.48 3kasA1 LEU 209 HG -0.03 0.03 -0.01 -0.04 1.64 1.58 3kasA1 LEU 209 HD13 0.02 0.03 -0.28 -0.04 0.93 0.65 3kasA1 LEU 209 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 3kasA1 VAL 210 H -0.16 0.15 0.16 -0.55 8.24 7.83 3kasA1 VAL 210 HA 0.05 0.33 0.92 -0.75 4.13 4.67 3kasA1 VAL 210 HB -0.03 -0.04 -0.14 -0.04 2.12 1.87 3kasA1 VAL 210 HG13 -0.00 0.02 -0.24 -0.04 0.97 0.70 3kasA1 VAL 210 HG23 -0.09 -0.01 -0.01 -0.04 0.95 0.80 3kasA1 TYR 211 H 0.16 0.59 0.28 -0.55 8.29 8.77 3kasA1 TYR 211 HA -0.00 0.11 0.87 -0.75 4.56 4.78 3kasA1 TYR 211 HB2 -0.01 -0.03 0.12 -0.04 3.06 3.11 3kasA1 TYR 211 HB3 -0.00 0.04 -0.01 -0.04 2.98 2.96 3kasA1 TYR 211 HD2 -0.00 0.07 -0.09 -0.04 7.15 7.09 3kasA1 TYR 211 HE2 0.00 0.00 -0.12 -0.04 6.85 6.69 3kasA1 LEU 212 H 0.03 0.16 0.10 -0.55 8.37 8.12 3kasA1 LEU 212 HA 0.03 0.06 0.56 -0.75 4.35 4.24 3kasA1 LEU 212 HB2 0.00 0.01 0.03 -0.04 1.64 1.65 3kasA1 LEU 212 HB3 0.02 0.00 0.11 -0.04 1.64 1.73 3kasA1 LEU 212 HG 0.02 -0.03 -0.35 -0.04 1.64 1.23 3kasA1 LEU 212 HD13 0.01 0.03 -0.08 -0.04 0.93 0.85 3kasA1 LEU 212 HD23 0.01 0.00 -0.09 -0.04 0.89 0.77 3kasA1 VAL 213 H 0.02 0.67 0.52 -0.55 8.24 8.90 3kasA1 VAL 213 HA 0.02 0.17 0.86 -0.75 4.13 4.42 3kasA1 VAL 213 HB -0.01 0.11 0.04 -0.04 2.12 2.22 3kasA1 VAL 213 HG13 -0.03 -0.02 -0.15 -0.04 0.97 0.72 3kasA1 VAL 213 HG23 0.00 0.01 -0.12 -0.04 0.95 0.80 3kasA1 GLU 214 H 0.01 0.35 0.33 -0.55 8.60 8.74 3kasA1 GLU 214 HA 0.02 0.10 0.49 -0.75 4.29 4.14 3kasA1 GLU 214 HB2 0.00 0.10 -0.17 -0.04 2.09 1.98 3kasA1 GLU 214 HB3 -0.00 -0.04 -0.01 -0.04 1.99 1.90 3kasA1 GLU 214 HG2 0.03 0.01 -0.38 -0.04 2.34 1.96 3kasA1 GLU 214 HG3 0.03 0.05 -0.01 -0.04 2.34 2.37 3kasA1 ASN 215 H 0.02 0.17 0.06 -0.55 8.53 8.24 3kasA1 ASN 215 HA 0.02 0.43 0.87 -0.75 4.76 5.33 3kasA1 ASN 215 HB2 0.03 -0.09 0.22 -0.04 2.88 3.00 3kasA1 ASN 215 HB3 0.03 0.08 0.13 -0.04 2.79 2.99 3kasA1 ASN 215 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.95 3kasA1 ASN 215 HD22 0.02 -0.02 0.02 -0.04 7.74 7.71 3kasA1 PRO 216 HA 0.06 -0.14 0.37 -0.51 4.44 4.22 3kasA1 PRO 216 HB2 0.04 0.20 0.12 -0.04 2.28 2.60 3kasA1 PRO 216 HB3 0.01 0.05 0.18 -0.04 2.02 2.22 3kasA1 PRO 216 HG2 -0.00 0.04 -0.04 -0.04 2.03 1.99 3kasA1 PRO 216 HG3 0.00 -0.08 0.02 -0.04 2.03 1.93 3kasA1 PRO 216 HD2 0.02 0.23 -0.12 -0.04 3.68 3.77 3kasA1 PRO 216 HD3 0.01 0.17 -0.33 -0.04 3.65 3.47 3kasA1 GLY 217 H 0.12 0.02 0.24 -0.55 8.43 8.26 3kasA1 GLY 217 HA2 0.16 0.16 0.62 -0.51 4.01 4.45 3kasA1 GLY 217 HA3 0.21 -0.08 0.39 -0.51 4.01 4.03 3kasA1 GLY 218 H 0.11 -0.05 -0.10 -0.55 8.43 7.84 3kasA1 GLY 218 HA2 0.22 0.15 0.67 -0.51 4.01 4.54 3kasA1 GLY 218 HA3 -0.18 0.09 0.23 -0.51 4.01 3.64 3kasA1 TYR 219 H -0.30 0.24 0.28 -0.55 8.29 7.96 3kasA1 TYR 219 HA -0.13 0.09 0.59 -0.75 4.56 4.37 3kasA1 TYR 219 HB2 -0.01 -0.02 0.15 -0.04 3.06 3.14 3kasA1 TYR 219 HB3 0.02 0.18 -0.23 -0.04 2.98 2.92 3kasA1 TYR 219 HD2 0.09 0.03 -0.22 -0.04 7.15 7.01 3kasA1 TYR 219 HE2 0.24 0.05 -0.10 -0.04 6.85 7.00 3kasA1 VAL 220 H 0.01 0.28 0.16 -0.55 8.24 8.14 3kasA1 VAL 220 HA -0.59 0.30 1.12 -0.75 4.13 4.21 3kasA1 VAL 220 HB -0.10 0.16 -0.05 -0.04 2.12 2.09 3kasA1 VAL 220 HG13 -0.04 0.00 -0.44 -0.04 0.97 0.45 3kasA1 VAL 220 HG23 -0.28 -0.05 -0.33 -0.04 0.95 0.25 3kasA1 ALA 221 H -0.64 0.42 0.30 -0.55 8.40 7.93 3kasA1 ALA 221 HA 0.17 0.02 0.40 -0.75 4.34 4.17 3kasA1 ALA 221 HB3 -0.12 -0.01 0.15 -0.04 1.41 1.40 3kasA1 TYR 222 H 0.09 0.15 0.19 -0.55 8.29 8.17 3kasA1 TYR 222 HA 0.18 0.07 0.26 -0.75 4.56 4.32 3kasA1 TYR 222 HB2 0.16 0.02 0.29 -0.04 3.06 3.49 3kasA1 TYR 222 HB3 0.09 0.07 0.11 -0.04 2.98 3.21 3kasA1 TYR 222 HD2 0.19 -0.07 -0.04 -0.04 7.15 7.19 3kasA1 TYR 222 HE2 0.02 0.20 0.05 -0.04 6.85 7.08 3kasA1 SER 223 H 0.15 0.18 -0.07 -0.55 8.46 8.17 3kasA1 SER 223 HA 0.10 0.08 0.57 -0.75 4.49 4.49 3kasA1 SER 223 HB2 0.05 0.05 0.22 -0.04 3.95 4.22 3kasA1 SER 223 HB3 0.10 -0.07 0.15 -0.04 3.93 4.06 3kasA1 LYS 224 H 0.07 0.37 0.02 -0.55 8.42 8.32 3kasA1 LYS 224 HA 0.08 0.06 0.45 -0.75 4.32 4.16 3kasA1 LYS 224 HB2 0.05 0.13 -0.28 -0.04 1.87 1.73 3kasA1 LYS 224 HB3 0.04 -0.12 -0.72 -0.04 1.79 0.95 3kasA1 LYS 224 HG2 0.03 -0.07 -0.60 -0.04 1.46 0.78 3kasA1 LYS 224 HG3 0.04 0.02 -0.21 -0.04 1.46 1.26 3kasA1 LYS 224 HD2 0.03 -0.05 -0.08 -0.04 1.69 1.55 3kasA1 LYS 224 HD3 0.03 0.21 -0.36 -0.04 1.68 1.53 3kasA1 LYS 224 HE2 0.02 -0.00 -0.08 -0.04 2.99 2.89 3kasA1 LYS 224 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.93 3kasA1 ALA 225 H 0.05 0.14 0.07 -0.55 8.40 8.11 3kasA1 ALA 225 HA 0.03 0.02 0.59 -0.75 4.34 4.24 3kasA1 ALA 225 HB3 0.02 0.02 0.10 -0.04 1.41 1.50 3kasA1 ALA 226 H 0.02 0.33 0.35 -0.55 8.40 8.55 3kasA1 ALA 226 HA 0.01 0.06 0.54 -0.75 4.34 4.20 3kasA1 ALA 226 HB3 0.02 0.04 -0.18 -0.04 1.41 1.25 3kasA1 THR 227 H 0.01 0.24 0.19 -0.55 8.28 8.17 3kasA1 THR 227 HA 0.01 0.32 1.22 -0.75 4.39 5.18 3kasA1 THR 227 HB 0.01 -0.02 0.14 -0.04 4.32 4.41 3kasA1 THR 227 HG23 0.00 -0.00 -0.19 -0.04 1.22 0.99 3kasA1 VAL 228 H 0.01 0.63 0.35 -0.55 8.24 8.67 3kasA1 VAL 228 HA 0.01 0.18 1.01 -0.75 4.13 4.58 3kasA1 VAL 228 HB 0.01 0.02 -0.06 -0.04 2.12 2.05 3kasA1 VAL 228 HG13 0.01 0.05 -0.16 -0.04 0.97 0.84 3kasA1 VAL 228 HG23 0.01 0.02 -0.03 -0.04 0.95 0.90 3kasA1 THR 229 H 0.01 0.26 0.17 -0.55 8.28 8.17 3kasA1 THR 229 HA 0.01 0.27 1.16 -0.75 4.39 5.07 3kasA1 THR 229 HB 0.01 -0.00 0.09 -0.04 4.32 4.38 3kasA1 THR 229 HG23 0.01 -0.00 -0.23 -0.04 1.22 0.96 3kasA1 GLY 230 H 0.01 0.67 0.32 -0.55 8.43 8.88 3kasA1 GLY 230 HA2 0.01 0.07 0.39 -0.51 4.01 3.98 3kasA1 GLY 230 HA3 0.01 0.14 0.56 -0.51 4.01 4.21 3kasA1 LYS 231 H 0.02 0.22 0.25 -0.55 8.42 8.36 3kasA1 LYS 231 HA 0.02 0.06 0.76 -0.75 4.32 4.41 3kasA1 LYS 231 HB2 0.01 0.03 0.18 -0.04 1.87 2.06 3kasA1 LYS 231 HB3 0.02 0.05 0.13 -0.04 1.79 1.95 3kasA1 LYS 231 HG2 0.03 0.05 -0.06 -0.04 1.46 1.43 3kasA1 LYS 231 HG3 0.02 0.04 0.19 -0.04 1.46 1.67 3kasA1 LYS 231 HD2 0.02 0.06 -0.04 -0.04 1.69 1.69 3kasA1 LYS 231 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 3kasA1 LYS 231 HE2 0.01 0.03 0.03 -0.04 2.99 3.02 3kasA1 LYS 231 HE3 0.01 -0.03 0.05 -0.04 2.99 2.98 3kasA1 LEU 232 H 0.03 0.12 0.29 -0.55 8.37 8.26 3kasA1 LEU 232 HA 0.03 0.40 0.97 -0.75 4.35 5.00 3kasA1 LEU 232 HB2 0.01 -0.04 -0.05 -0.04 1.64 1.52 3kasA1 LEU 232 HB3 0.03 -0.04 0.04 -0.04 1.64 1.63 3kasA1 LEU 232 HG 0.04 0.04 -0.42 -0.04 1.64 1.27 3kasA1 LEU 232 HD13 -0.00 0.04 -0.40 -0.04 0.93 0.53 3kasA1 LEU 232 HD23 -0.02 -0.02 -0.23 -0.04 0.89 0.58 3kasA1 VAL 233 H 0.06 0.48 0.29 -0.55 8.24 8.53 3kasA1 VAL 233 HA 0.11 0.37 1.16 -0.75 4.13 5.02 3kasA1 VAL 233 HB 0.11 -0.04 0.03 -0.04 2.12 2.17 3kasA1 VAL 233 HG13 0.13 0.05 -0.10 -0.04 0.97 1.01 3kasA1 VAL 233 HG23 0.06 0.03 -0.27 -0.04 0.95 0.73 3kasA1 HIS 234 H 0.25 0.63 0.36 -0.55 8.41 9.10 3kasA1 HIS 234 HA 0.13 0.21 0.81 -0.75 4.63 5.03 3kasA1 HIS 234 HB2 0.18 0.16 0.24 -0.04 3.26 3.80 3kasA1 HIS 234 HB3 0.31 -0.05 0.14 -0.04 3.20 3.56 3kasA1 HIS 234 HD2 0.07 0.09 0.01 -0.04 6.97 7.09 3kasA1 HIS 234 HE1 -0.09 -0.04 0.12 -0.04 7.75 7.70 3kasA1 ALA 235 H 0.17 0.47 0.28 -0.55 8.40 8.77 3kasA1 ALA 235 HA -0.03 0.24 0.75 -0.75 4.34 4.53 3kasA1 ALA 235 HB3 -0.39 0.02 -0.10 -0.04 1.41 0.91 3kasA1 ASN 236 H 0.09 0.15 0.03 -0.55 8.53 8.26 3kasA1 ASN 236 HA -0.74 0.03 0.38 -0.75 4.76 3.67 3kasA1 ASN 236 HB2 -2.76 0.08 -0.13 -0.04 2.88 0.03 3kasA1 ASN 236 HB3 -0.90 -0.08 0.10 -0.04 2.79 1.88 3kasA1 ASN 236 HD21 -0.28 0.12 0.01 -0.04 7.03 6.84 3kasA1 ASN 236 HD22 -0.49 -0.06 0.03 -0.04 7.74 7.18 3kasA1 PHE 237 H -0.38 0.09 0.25 -0.55 8.34 7.76 3kasA1 PHE 237 HA -0.14 0.32 0.71 -0.75 4.62 4.76 3kasA1 PHE 237 HB2 -0.18 -0.13 0.09 -0.04 3.15 2.89 3kasA1 PHE 237 HB3 -0.10 0.10 0.09 -0.04 3.06 3.11 3kasA1 PHE 237 HD2 -0.14 0.10 -0.18 -0.04 7.28 7.02 3kasA1 PHE 237 HE2 -0.07 0.14 -0.03 -0.04 7.38 7.38 3kasA1 PHE 237 HZ -0.07 0.02 -0.03 -0.04 7.32 7.19 3kasA1 GLY 238 H -0.31 0.67 -0.08 -0.55 8.43 8.16 3kasA1 GLY 238 HA2 -0.65 0.10 0.23 -0.51 4.01 3.18 3kasA1 GLY 238 HA3 -0.04 0.05 0.37 -0.51 4.01 3.88 3kasA1 THR 239 H -0.07 -0.07 -0.29 -0.55 8.28 7.30 3kasA1 THR 239 HA 0.06 0.18 0.49 -0.75 4.39 4.37 3kasA1 THR 239 HB 0.02 -0.01 0.08 -0.04 4.32 4.37 3kasA1 THR 239 HG23 -0.00 0.03 -0.06 -0.04 1.22 1.14 3kasA1 LYS 240 H 0.09 0.16 0.11 -0.55 8.42 8.22 3kasA1 LYS 240 HA 0.22 0.17 0.35 -0.75 4.32 4.30 3kasA1 LYS 240 HB2 0.07 -0.02 0.15 -0.04 1.87 2.03 3kasA1 LYS 240 HB3 0.07 0.02 -0.01 -0.04 1.79 1.83 3kasA1 LYS 240 HG2 0.07 0.04 0.00 -0.04 1.46 1.53 3kasA1 LYS 240 HG3 0.08 0.05 0.04 -0.04 1.46 1.59 3kasA1 LYS 240 HD2 0.05 -0.02 -0.02 -0.04 1.69 1.66 3kasA1 LYS 240 HD3 0.04 0.06 -0.02 -0.04 1.68 1.71 3kasA1 LYS 240 HE2 0.04 0.03 -0.00 -0.04 2.99 3.02 3kasA1 LYS 240 HE3 0.04 -0.06 0.01 -0.04 2.99 2.94 3kasA1 LYS 241 H 0.06 0.04 -0.21 -0.55 8.42 7.75 3kasA1 LYS 241 HA 0.07 0.13 0.42 -0.75 4.32 4.20 3kasA1 LYS 241 HB2 0.04 0.03 0.04 -0.04 1.87 1.94 3kasA1 LYS 241 HB3 0.03 -0.07 0.00 -0.04 1.79 1.71 3kasA1 LYS 241 HG2 0.06 0.00 -0.20 -0.04 1.46 1.28 3kasA1 LYS 241 HG3 0.05 0.04 -0.03 -0.04 1.46 1.48 3kasA1 LYS 241 HD2 0.03 0.02 -0.05 -0.04 1.69 1.65 3kasA1 LYS 241 HD3 0.03 -0.04 -0.11 -0.04 1.68 1.52 3kasA1 LYS 241 HE2 0.07 0.00 -0.10 -0.04 2.99 2.92 3kasA1 LYS 241 HE3 0.05 0.03 -0.06 -0.04 2.99 2.96 3kasA1 ASP 242 H -0.01 -0.02 -0.29 -0.55 8.40 7.53 3kasA1 ASP 242 HA -0.03 0.03 0.29 -0.75 4.63 4.16 3kasA1 ASP 242 HB2 -0.28 0.13 0.06 -0.04 2.71 2.58 3kasA1 ASP 242 HB3 -0.38 0.13 -0.08 -0.04 2.70 2.32 3kasA1 PHE 243 H 0.09 0.38 -0.44 -0.55 8.34 7.81 3kasA1 PHE 243 HA 0.06 0.07 0.49 -0.75 4.62 4.49 3kasA1 PHE 243 HB2 0.03 0.11 0.05 -0.04 3.15 3.31 3kasA1 PHE 243 HB3 0.04 0.01 -0.06 -0.04 3.06 3.02 3kasA1 PHE 243 HD2 0.03 0.03 -0.17 -0.04 7.28 7.13 3kasA1 PHE 243 HE2 0.02 0.09 -0.10 -0.04 7.38 7.35 3kasA1 PHE 243 HZ 0.01 -0.01 -0.08 -0.04 7.32 7.19 3kasA1 GLU 244 H 0.17 0.30 -0.06 -0.55 8.60 8.47 3kasA1 GLU 244 HA 0.13 0.08 0.45 -0.75 4.29 4.19 3kasA1 GLU 244 HB2 0.10 0.01 0.16 -0.04 2.09 2.32 3kasA1 GLU 244 HB3 0.08 -0.03 0.01 -0.04 1.99 2.01 3kasA1 GLU 244 HG2 0.08 0.00 0.04 -0.04 2.34 2.42 3kasA1 GLU 244 HG3 0.10 0.03 0.03 -0.04 2.34 2.47 3kasA1 ASP 245 H 0.11 0.42 -0.29 -0.55 8.40 8.10 3kasA1 ASP 245 HA 0.10 0.05 0.39 -0.75 4.63 4.42 3kasA1 ASP 245 HB2 0.15 0.04 -0.01 -0.04 2.71 2.85 3kasA1 ASP 245 HB3 0.14 -0.09 0.09 -0.04 2.70 2.80 3kasA1 LEU 246 H 0.15 0.38 -0.75 -0.55 8.37 7.61 3kasA1 LEU 246 HA 0.19 -0.05 0.57 -0.75 4.35 4.31 3kasA1 LEU 246 HB2 0.18 0.31 0.20 -0.04 1.64 2.28 3kasA1 LEU 246 HB3 0.16 -0.02 0.05 -0.04 1.64 1.79 3kasA1 LEU 246 HG 0.11 0.17 0.15 -0.04 1.64 2.03 3kasA1 LEU 246 HD13 0.19 -0.01 0.02 -0.04 0.93 1.09 3kasA1 LEU 246 HD23 0.25 -0.04 0.07 -0.04 0.89 1.13 3kasA1 TYR 247 H 0.21 0.11 0.19 -0.55 8.29 8.24 3kasA1 TYR 247 HA 0.04 0.20 0.75 -0.75 4.56 4.80 3kasA1 TYR 247 HB2 0.02 0.02 0.06 -0.04 3.06 3.12 3kasA1 TYR 247 HB3 0.01 -0.03 0.09 -0.04 2.98 3.00 3kasA1 TYR 247 HD2 0.01 0.03 0.07 -0.04 7.15 7.22 3kasA1 TYR 247 HE2 0.00 -0.02 0.04 -0.04 6.85 6.83 3kasA1 THR 248 H 0.09 0.07 -0.15 -0.55 8.28 7.74 3kasA1 THR 248 HA -0.13 0.23 0.89 -0.75 4.39 4.63 3kasA1 THR 248 HB 0.05 -0.03 0.06 -0.04 4.32 4.37 3kasA1 THR 248 HG23 0.00 0.04 -0.14 -0.04 1.22 1.07 3kasA1 PRO 249 HA 0.06 0.04 0.47 -0.51 4.44 4.51 3kasA1 PRO 249 HB2 0.01 0.06 0.04 -0.04 2.28 2.34 3kasA1 PRO 249 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 3kasA1 PRO 249 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 3kasA1 PRO 249 HG3 -0.00 0.05 0.02 -0.04 2.03 2.06 3kasA1 PRO 249 HD2 -0.04 0.09 0.17 -0.04 3.68 3.86 3kasA1 PRO 249 HD3 -0.10 0.23 0.16 -0.04 3.65 3.90 3kasA1 VAL 250 H 0.09 0.14 0.19 -0.55 8.24 8.11 3kasA1 VAL 250 HA 0.09 0.11 0.43 -0.75 4.13 4.00 3kasA1 VAL 250 HB 0.11 -0.00 0.11 -0.04 2.12 2.30 3kasA1 VAL 250 HG13 0.02 0.02 -0.23 -0.04 0.97 0.73 3kasA1 VAL 250 HG23 0.32 0.01 -0.05 -0.04 0.95 1.18 3kasA1 ASN 251 H 0.03 -0.06 -0.22 -0.55 8.53 7.73 3kasA1 ASN 251 HA 0.00 0.17 0.13 -0.75 4.76 4.30 3kasA1 ASN 251 HB2 0.00 0.04 0.10 -0.04 2.88 2.98 3kasA1 ASN 251 HB3 0.01 -0.06 0.11 -0.04 2.79 2.80 3kasA1 ASN 251 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 3kasA1 ASN 251 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.70 3kasA1 GLY 252 H 0.00 0.53 0.22 -0.55 8.43 8.63 3kasA1 GLY 252 HA2 0.01 0.01 0.39 -0.51 4.01 3.90 3kasA1 GLY 252 HA3 0.01 -0.03 0.34 -0.51 4.01 3.81 3kasA1 SER 253 H 0.02 0.58 -0.36 -0.55 8.46 8.16 3kasA1 SER 253 HA 0.02 0.06 1.09 -0.75 4.49 4.90 3kasA1 SER 253 HB2 0.05 0.03 -0.04 -0.04 3.95 3.95 3kasA1 SER 253 HB3 0.04 0.06 -0.03 -0.04 3.93 3.95 3kasA1 ILE 254 H 0.02 0.44 0.20 -0.55 8.25 8.36 3kasA1 ILE 254 HA 0.02 0.04 0.79 -0.75 4.18 4.28 3kasA1 ILE 254 HB 0.01 0.05 -0.02 -0.04 1.89 1.89 3kasA1 ILE 254 HG12 0.01 -0.01 -0.25 -0.04 1.49 1.20 3kasA1 ILE 254 HG13 0.01 -0.01 -0.18 -0.04 1.21 0.99 3kasA1 ILE 254 HG23 -0.00 -0.04 -0.34 -0.04 0.93 0.52 3kasA1 ILE 254 HD13 0.00 0.03 -0.22 -0.04 0.88 0.66 3kasA1 VAL 255 H 0.03 0.64 0.30 -0.55 8.24 8.66 3kasA1 VAL 255 HA 0.07 0.26 1.04 -0.75 4.13 4.74 3kasA1 VAL 255 HB 0.10 -0.02 0.13 -0.04 2.12 2.29 3kasA1 VAL 255 HG13 0.14 -0.00 -0.20 -0.04 0.97 0.87 3kasA1 VAL 255 HG23 0.17 0.02 -0.13 -0.04 0.95 0.97 3kasA1 ILE 256 H 0.00 0.77 0.25 -0.55 8.25 8.72 3kasA1 ILE 256 HA -0.05 0.22 1.04 -0.75 4.18 4.64 3kasA1 ILE 256 HB -0.06 -0.01 -0.17 -0.04 1.89 1.60 3kasA1 ILE 256 HG12 -0.02 0.00 -0.32 -0.04 1.49 1.12 3kasA1 ILE 256 HG13 -0.05 -0.03 -0.18 -0.04 1.21 0.91 3kasA1 ILE 256 HG23 -0.17 -0.00 -0.21 -0.04 0.93 0.50 3kasA1 ILE 256 HD13 -0.33 -0.02 -0.20 -0.04 0.88 0.29 3kasA1 VAL 257 H -0.04 0.70 0.26 -0.55 8.24 8.61 3kasA1 VAL 257 HA -0.15 0.06 0.86 -0.75 4.13 4.15 3kasA1 VAL 257 HB -0.10 0.16 -0.19 -0.04 2.12 1.95 3kasA1 VAL 257 HG13 -0.10 -0.06 -0.47 -0.04 0.97 0.30 3kasA1 VAL 257 HG23 -0.06 -0.00 -0.17 -0.04 0.95 0.67 3kasA1 ARG 258 H -0.18 0.62 0.26 -0.55 8.46 8.60 3kasA1 ARG 258 HA -0.61 0.03 0.73 -0.75 4.34 3.74 3kasA1 ARG 258 HB2 -0.60 0.05 -0.06 -0.04 1.90 1.25 3kasA1 ARG 258 HB3 -0.32 -0.10 0.12 -0.04 1.80 1.46 3kasA1 ARG 258 HG2 -0.11 -0.06 -0.01 -0.04 1.67 1.46 3kasA1 ARG 258 HG3 -0.33 0.03 0.00 -0.04 1.67 1.33 3kasA1 ARG 258 HD2 -0.24 -0.08 0.02 -0.04 3.22 2.89 3kasA1 ARG 258 HD3 -0.01 -0.07 -0.01 -0.04 3.22 3.09 3kasA1 ALA 259 H -0.16 0.48 0.36 -0.55 8.40 8.53 3kasA1 ALA 259 HA 0.17 0.10 0.59 -0.75 4.34 4.45 3kasA1 ALA 259 HB3 0.04 -0.03 0.02 -0.04 1.41 1.39 3kasA1 GLY 260 H 0.26 0.13 0.13 -0.55 8.43 8.40 3kasA1 GLY 260 HA2 0.11 -0.04 0.25 -0.51 4.01 3.83 3kasA1 GLY 260 HA3 0.14 0.19 0.74 -0.51 4.01 4.57 3kasA1 LYS 261 H -0.18 0.12 0.06 -0.55 8.42 7.87 3kasA1 LYS 261 HA -0.24 0.02 0.40 -0.75 4.32 3.74 3kasA1 LYS 261 HB2 -0.39 0.27 0.10 -0.04 1.87 1.81 3kasA1 LYS 261 HB3 -0.29 -0.04 0.02 -0.04 1.79 1.44 3kasA1 LYS 261 HG2 -1.29 -0.04 -0.15 -0.04 1.46 -0.06 3kasA1 LYS 261 HG3 -1.62 -0.01 -0.08 -0.04 1.46 -0.29 3kasA1 LYS 261 HD2 -0.34 -0.01 0.00 -0.04 1.69 1.29 3kasA1 LYS 261 HD3 -0.32 -0.01 0.07 -0.04 1.68 1.38 3kasA1 LYS 261 HE2 -0.53 0.03 -0.01 -0.04 2.99 2.44 3kasA1 LYS 261 HE3 -0.23 0.02 0.01 -0.04 2.99 2.75 3kasA1 ILE 262 H -0.02 0.87 0.07 -0.55 8.25 8.62 3kasA1 ILE 262 HA -0.05 0.13 0.83 -0.75 4.18 4.34 3kasA1 ILE 262 HB -0.01 -0.11 0.08 -0.04 1.89 1.81 3kasA1 ILE 262 HG12 0.03 0.09 0.02 -0.04 1.49 1.59 3kasA1 ILE 262 HG13 0.06 0.11 -0.25 -0.04 1.21 1.08 3kasA1 ILE 262 HG23 -0.03 -0.02 -0.20 -0.04 0.93 0.64 3kasA1 ILE 262 HD13 0.05 -0.02 -0.24 -0.04 0.88 0.63 3kasA1 THR 263 H -0.05 0.09 0.11 -0.55 8.28 7.88 3kasA1 THR 263 HA -0.07 0.09 0.38 -0.75 4.39 4.03 3kasA1 THR 263 HB -0.17 0.02 0.12 -0.04 4.32 4.24 3kasA1 THR 263 HG23 -0.14 0.02 0.04 -0.04 1.22 1.10 3kasA1 PHE 264 H -0.06 0.15 0.18 -0.55 8.34 8.05 3kasA1 PHE 264 HA -0.06 0.14 0.43 -0.75 4.62 4.37 3kasA1 PHE 264 HB2 -0.23 0.28 0.12 -0.04 3.15 3.29 3kasA1 PHE 264 HB3 -0.14 0.02 -0.17 -0.04 3.06 2.73 3kasA1 PHE 264 HD2 -0.19 -0.01 -0.16 -0.04 7.28 6.88 3kasA1 PHE 264 HE2 -0.20 -0.03 -0.17 -0.04 7.38 6.94 3kasA1 PHE 264 HZ 0.28 0.02 -0.14 -0.04 7.32 7.43 3kasA1 ALA 265 H -0.05 0.13 -0.09 -0.55 8.40 7.85 3kasA1 ALA 265 HA 0.04 0.18 0.27 -0.75 4.34 4.07 3kasA1 ALA 265 HB3 -0.03 -0.00 -0.36 -0.04 1.41 0.97 3kasA1 GLU 266 H 0.00 0.01 -0.49 -0.55 8.60 7.58 3kasA1 GLU 266 HA 0.02 0.10 0.49 -0.75 4.29 4.14 3kasA1 GLU 266 HB2 0.01 0.07 0.04 -0.04 2.09 2.17 3kasA1 GLU 266 HB3 0.02 0.02 -0.04 -0.04 1.99 1.96 3kasA1 GLU 266 HG2 -0.02 0.07 -0.01 -0.04 2.34 2.35 3kasA1 GLU 266 HG3 -0.04 -0.03 -0.07 -0.04 2.34 2.16 3kasA1 LYS 267 H 0.07 0.43 -0.12 -0.55 8.42 8.24 3kasA1 LYS 267 HA 0.14 0.18 0.39 -0.75 4.32 4.27 3kasA1 LYS 267 HB2 0.03 0.01 0.09 -0.04 1.87 1.96 3kasA1 LYS 267 HB3 0.05 -0.03 -0.07 -0.04 1.79 1.70 3kasA1 LYS 267 HG2 0.07 0.19 0.01 -0.04 1.46 1.70 3kasA1 LYS 267 HG3 0.09 0.16 -0.04 -0.04 1.46 1.63 3kasA1 LYS 267 HD2 -0.01 -0.17 -0.10 -0.04 1.69 1.37 3kasA1 LYS 267 HD3 -0.01 0.00 -0.16 -0.04 1.68 1.47 3kasA1 LYS 267 HE2 0.18 0.20 -0.10 -0.04 2.99 3.22 3kasA1 LYS 267 HE3 0.17 -0.27 0.01 -0.04 2.99 2.87 3kasA1 VAL 268 H 0.04 0.61 -0.18 -0.55 8.24 8.16 3kasA1 VAL 268 HA 0.03 0.01 0.30 -0.75 4.13 3.71 3kasA1 VAL 268 HB 0.04 0.14 0.05 -0.04 2.12 2.30 3kasA1 VAL 268 HG13 0.03 -0.00 -0.17 -0.04 0.97 0.78 3kasA1 VAL 268 HG23 0.01 0.02 -0.11 -0.04 0.95 0.83 3kasA1 ALA 269 H 0.03 0.49 -0.19 -0.55 8.40 8.18 3kasA1 ALA 269 HA -0.00 0.00 0.40 -0.75 4.34 3.99 3kasA1 ALA 269 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 3kasA1 ASN 270 H 0.04 0.82 -0.01 -0.55 8.53 8.82 3kasA1 ASN 270 HA -0.06 -0.02 0.40 -0.75 4.76 4.32 3kasA1 ASN 270 HB2 0.26 0.19 0.09 -0.04 2.88 3.39 3kasA1 ASN 270 HB3 0.15 -0.08 -0.12 -0.04 2.79 2.70 3kasA1 ASN 270 HD21 0.09 -0.23 -0.03 -0.04 7.03 6.82 3kasA1 ASN 270 HD22 0.20 0.64 0.08 -0.04 7.74 8.62 3kasA1 ALA 271 H -0.03 0.63 -0.20 -0.55 8.40 8.25 3kasA1 ALA 271 HA -0.77 0.01 0.42 -0.75 4.34 3.25 3kasA1 ALA 271 HB3 0.09 0.01 0.02 -0.04 1.41 1.49 3kasA1 GLU 272 H -0.06 0.84 -0.02 -0.55 8.60 8.81 3kasA1 GLU 272 HA -0.04 0.09 0.37 -0.75 4.29 3.95 3kasA1 GLU 272 HB2 -0.01 0.10 0.08 -0.04 2.09 2.22 3kasA1 GLU 272 HB3 -0.02 0.06 0.08 -0.04 1.99 2.06 3kasA1 GLU 272 HG2 -0.01 0.01 -0.05 -0.04 2.34 2.25 3kasA1 GLU 272 HG3 -0.01 0.07 0.02 -0.04 2.34 2.39 3kasA1 SER 273 H -0.10 0.62 -0.35 -0.55 8.46 8.08 3kasA1 SER 273 HA -0.05 -0.01 0.40 -0.75 4.49 4.07 3kasA1 SER 273 HB2 -0.05 -0.02 0.08 -0.04 3.95 3.92 3kasA1 SER 273 HB3 -0.13 0.25 0.15 -0.04 3.93 4.16 3kasA1 LEU 274 H -0.20 0.43 -0.53 -0.55 8.37 7.52 3kasA1 LEU 274 HA -0.08 0.15 0.83 -0.75 4.35 4.49 3kasA1 LEU 274 HB2 -0.34 0.07 0.08 -0.04 1.64 1.41 3kasA1 LEU 274 HB3 -0.11 -0.13 0.14 -0.04 1.64 1.50 3kasA1 LEU 274 HG -0.29 0.10 -0.11 -0.04 1.64 1.30 3kasA1 LEU 274 HD13 -0.26 -0.03 -0.05 -0.04 0.93 0.55 3kasA1 LEU 274 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.79 3kasA1 ASN 275 H -0.07 0.48 -0.31 -0.55 8.53 8.08 3kasA1 ASN 275 HA -0.03 0.14 0.33 -0.75 4.76 4.45 3kasA1 ASN 275 HB2 -0.02 0.15 0.04 -0.04 2.88 3.00 3kasA1 ASN 275 HB3 -0.01 -0.10 0.23 -0.04 2.79 2.87 3kasA1 ASN 275 HD21 -0.01 -0.02 -0.07 -0.04 7.03 6.89 3kasA1 ASN 275 HD22 -0.01 -0.01 -0.13 -0.04 7.74 7.55 3kasA1 ALA 276 H -0.06 0.36 -0.18 -0.55 8.40 7.96 3kasA1 ALA 276 HA 0.01 0.21 0.57 -0.75 4.34 4.37 3kasA1 ALA 276 HB3 0.00 -0.03 -0.03 -0.04 1.41 1.31 3kasA1 ILE 277 H 0.01 0.55 0.05 -0.55 8.25 8.32 3kasA1 ILE 277 HA 0.01 0.22 0.73 -0.75 4.18 4.37 3kasA1 ILE 277 HB 0.01 -0.05 0.05 -0.04 1.89 1.86 3kasA1 ILE 277 HG12 0.01 0.06 -0.67 -0.04 1.49 0.85 3kasA1 ILE 277 HG13 0.01 -0.07 -0.49 -0.04 1.21 0.63 3kasA1 ILE 277 HG23 0.01 0.01 -0.12 -0.04 0.93 0.79 3kasA1 ILE 277 HD13 0.01 -0.02 -0.23 -0.04 0.88 0.61 3kasA1 GLY 278 H 0.01 0.24 0.03 -0.55 8.43 8.17 3kasA1 GLY 278 HA2 0.01 0.24 0.41 -0.51 4.01 4.15 3kasA1 GLY 278 HA3 0.00 0.00 0.32 -0.51 4.01 3.83 3kasA1 VAL 279 H -0.01 0.57 0.28 -0.55 8.24 8.53 3kasA1 VAL 279 HA -0.00 0.30 1.08 -0.75 4.13 4.76 3kasA1 VAL 279 HB -0.04 -0.10 0.05 -0.04 2.12 1.99 3kasA1 VAL 279 HG13 -0.06 -0.02 -0.29 -0.04 0.97 0.56 3kasA1 VAL 279 HG23 0.02 -0.00 -0.29 -0.04 0.95 0.64 3kasA1 LEU 280 H -0.04 0.80 0.41 -0.55 8.37 9.00 3kasA1 LEU 280 HA -0.08 0.31 0.96 -0.75 4.35 4.78 3kasA1 LEU 280 HB2 -0.06 -0.05 0.06 -0.04 1.64 1.55 3kasA1 LEU 280 HB3 -0.06 -0.05 -0.05 -0.04 1.64 1.44 3kasA1 LEU 280 HG -0.04 0.03 -0.25 -0.04 1.64 1.34 3kasA1 LEU 280 HD13 -0.07 -0.01 -0.18 -0.04 0.93 0.62 3kasA1 LEU 280 HD23 -0.05 0.03 -0.17 -0.04 0.89 0.66 3kasA1 ILE 281 H -0.12 0.49 0.32 -0.55 8.25 8.39 3kasA1 ILE 281 HA -0.03 0.45 0.97 -0.75 4.18 4.81 3kasA1 ILE 281 HB -0.43 -0.12 -0.04 -0.04 1.89 1.25 3kasA1 ILE 281 HG12 -0.26 0.16 -0.44 -0.04 1.49 0.91 3kasA1 ILE 281 HG13 -0.32 -0.00 -0.47 -0.04 1.21 0.38 3kasA1 ILE 281 HG23 -0.31 0.02 -0.19 -0.04 0.93 0.40 3kasA1 ILE 281 HD13 -0.92 -0.01 -0.21 -0.04 0.88 -0.31 3kasA1 TYR 282 H 0.11 0.49 0.25 -0.55 8.29 8.60 3kasA1 TYR 282 HA 0.19 0.33 0.87 -0.75 4.56 5.19 3kasA1 TYR 282 HB2 -0.01 -0.02 -0.13 -0.04 3.06 2.86 3kasA1 TYR 282 HB3 -0.03 0.00 -0.23 -0.04 2.98 2.68 3kasA1 TYR 282 HD2 -0.01 0.06 -0.28 -0.04 7.15 6.88 3kasA1 TYR 282 HE2 0.09 -0.04 -0.23 -0.04 6.85 6.63 3kasA1 MET 283 H -0.14 0.22 0.10 -0.55 8.47 8.10 3kasA1 MET 283 HA -0.49 0.12 1.02 -0.75 4.52 4.41 3kasA1 MET 283 HB2 -0.51 -0.04 0.20 -0.04 2.15 1.76 3kasA1 MET 283 HB3 -0.88 0.10 0.04 -0.04 2.03 1.24 3kasA1 MET 283 HG2 -1.56 0.02 -0.06 -0.04 2.63 0.98 3kasA1 MET 283 HG3 -1.72 -0.05 -0.15 -0.04 2.56 0.60 3kasA1 MET 283 HE3 -0.70 -0.02 -0.13 -0.04 2.10 1.21 3kasA1 ASP 284 H -0.17 0.17 0.09 -0.55 8.40 7.95 3kasA1 ASP 284 HA 0.27 0.09 0.43 -0.75 4.63 4.67 3kasA1 ASP 284 HB2 0.20 -0.11 0.16 -0.04 2.71 2.92 3kasA1 ASP 284 HB3 -0.05 0.10 0.09 -0.04 2.70 2.80 3kasA1 GLN 285 H 0.15 0.10 0.18 -0.55 8.47 8.36 3kasA1 GLN 285 HA 0.09 0.33 0.23 -0.75 4.36 4.27 3kasA1 GLN 285 HB2 0.09 0.01 0.12 -0.04 2.15 2.33 3kasA1 GLN 285 HB3 0.07 -0.05 0.03 -0.04 2.02 2.03 3kasA1 GLN 285 HG2 0.04 -0.00 -0.03 -0.04 2.40 2.36 3kasA1 GLN 285 HG3 0.05 0.11 0.03 -0.04 2.39 2.54 3kasA1 GLN 285 HE21 0.04 0.02 -0.03 -0.04 6.97 6.95 3kasA1 GLN 285 HE22 0.05 -0.06 -0.08 -0.04 7.69 7.56 3kasA1 THR 286 H 0.07 -0.06 -0.15 -0.55 8.28 7.59 3kasA1 THR 286 HA 0.01 0.13 0.46 -0.75 4.39 4.24 3kasA1 THR 286 HB 0.04 -0.09 0.12 -0.04 4.32 4.35 3kasA1 THR 286 HG23 0.01 0.12 -0.07 -0.04 1.22 1.24 3kasA1 LYS 287 H 0.00 -0.01 -0.24 -0.55 8.42 7.62 3kasA1 LYS 287 HA -0.23 0.16 0.60 -0.75 4.32 4.09 3kasA1 LYS 287 HB2 -0.02 -0.11 0.08 -0.04 1.87 1.78 3kasA1 LYS 287 HB3 -0.85 0.01 -0.06 -0.04 1.79 0.84 3kasA1 LYS 287 HG2 -0.07 0.05 0.02 -0.04 1.46 1.42 3kasA1 LYS 287 HG3 0.20 0.03 0.02 -0.04 1.46 1.66 3kasA1 LYS 287 HD2 -0.25 0.02 0.01 -0.04 1.69 1.43 3kasA1 LYS 287 HD3 -0.41 -0.05 0.09 -0.04 1.68 1.28 3kasA1 LYS 287 HE2 -0.13 0.07 0.04 -0.04 2.99 2.93 3kasA1 LYS 287 HE3 -0.19 0.03 0.02 -0.04 2.99 2.80 3kasA1 PHE 288 H 0.04 0.21 -0.42 -0.55 8.34 7.61 3kasA1 PHE 288 HA -0.14 0.19 0.80 -0.75 4.62 4.71 3kasA1 PHE 288 HB2 -0.13 0.08 0.01 -0.04 3.15 3.07 3kasA1 PHE 288 HB3 -0.20 -0.06 0.05 -0.04 3.06 2.82 3kasA1 PHE 288 HD2 -0.16 -0.00 -0.05 -0.04 7.28 7.02 3kasA1 PHE 288 HE2 -0.07 0.06 -0.10 -0.04 7.38 7.23 3kasA1 PHE 288 HZ -0.02 -0.07 -0.25 -0.04 7.32 6.94 3kasA1 PRO 289 HA 0.02 0.08 0.38 -0.51 4.44 4.40 3kasA1 PRO 289 HB2 -0.01 -0.06 0.22 -0.04 2.28 2.39 3kasA1 PRO 289 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 3kasA1 PRO 289 HG2 -0.08 -0.05 0.01 -0.04 2.03 1.88 3kasA1 PRO 289 HG3 -0.06 0.05 0.03 -0.04 2.03 2.01 3kasA1 PRO 289 HD2 -0.15 0.16 -0.13 -0.04 3.68 3.51 3kasA1 PRO 289 HD3 -0.09 0.29 -0.34 -0.04 3.65 3.47 3kasA1 ILE 290 H 0.02 0.86 0.40 -0.55 8.25 8.98 3kasA1 ILE 290 HA 0.04 0.05 0.67 -0.75 4.18 4.18 3kasA1 ILE 290 HB 0.01 0.07 0.06 -0.04 1.89 1.99 3kasA1 ILE 290 HG12 -0.36 -0.07 -0.19 -0.04 1.49 0.84 3kasA1 ILE 290 HG13 -0.07 0.08 -0.31 -0.04 1.21 0.87 3kasA1 ILE 290 HG23 0.15 -0.06 -0.07 -0.04 0.93 0.91 3kasA1 ILE 290 HD13 -0.14 0.01 -0.07 -0.04 0.88 0.64 3kasA1 VAL 291 H 0.09 0.11 0.14 -0.55 8.24 8.04 3kasA1 VAL 291 HA 0.05 0.12 0.31 -0.75 4.13 3.86 3kasA1 VAL 291 HB 0.06 -0.09 0.13 -0.04 2.12 2.18 3kasA1 VAL 291 HG13 0.04 0.00 -0.03 -0.04 0.97 0.94 3kasA1 VAL 291 HG23 0.05 0.02 0.08 -0.04 0.95 1.07 3kasA1 ASN 292 H 0.08 0.05 -0.01 -0.55 8.53 8.09 3kasA1 ASN 292 HA 0.05 0.08 0.56 -0.75 4.76 4.70 3kasA1 ASN 292 HB2 0.06 0.07 0.12 -0.04 2.88 3.09 3kasA1 ASN 292 HB3 0.08 -0.01 0.17 -0.04 2.79 3.00 3kasA1 ASN 292 HD21 0.06 0.05 -0.08 -0.04 7.03 7.03 3kasA1 ASN 292 HD22 0.06 0.03 0.01 -0.04 7.74 7.80 3kasA1 ALA 293 H 0.04 0.25 0.28 -0.55 8.40 8.44 3kasA1 ALA 293 HA 0.05 0.20 0.62 -0.75 4.34 4.46 3kasA1 ALA 293 HB3 0.04 0.02 0.12 -0.04 1.41 1.56 3kasA1 GLU 294 H 0.05 0.08 -0.25 -0.55 8.60 7.94 3kasA1 GLU 294 HA 0.05 0.09 0.72 -0.75 4.29 4.40 3kasA1 GLU 294 HB2 0.06 0.02 -0.02 -0.04 2.09 2.11 3kasA1 GLU 294 HB3 0.05 0.06 0.13 -0.04 1.99 2.19 3kasA1 GLU 294 HG2 0.04 -0.17 0.01 -0.04 2.34 2.18 3kasA1 GLU 294 HG3 0.04 0.06 0.02 -0.04 2.34 2.42 3kasA1 LEU 295 H 0.07 0.20 -0.37 -0.55 8.37 7.73 3kasA1 LEU 295 HA 0.13 -0.01 0.39 -0.75 4.35 4.10 3kasA1 LEU 295 HB2 0.09 0.10 0.12 -0.04 1.64 1.91 3kasA1 LEU 295 HB3 0.06 0.03 0.05 -0.04 1.64 1.75 3kasA1 LEU 295 HG 0.17 0.13 -0.03 -0.04 1.64 1.87 3kasA1 LEU 295 HD13 0.14 -0.05 0.07 -0.04 0.93 1.05 3kasA1 LEU 295 HD23 0.16 -0.02 -0.01 -0.04 0.89 0.99 3kasA1 SER 296 H 0.22 0.09 0.26 -0.55 8.46 8.48 3kasA1 SER 296 HA 0.28 0.21 0.89 -0.75 4.49 5.11 3kasA1 SER 296 HB2 0.16 -0.05 0.14 -0.04 3.95 4.16 3kasA1 SER 296 HB3 0.16 0.00 0.13 -0.04 3.93 4.18 3kasA1 PHE 297 H 0.10 0.20 0.11 -0.55 8.34 8.20 3kasA1 PHE 297 HA -0.11 0.24 0.96 -0.75 4.62 4.96 3kasA1 PHE 297 HB2 -0.05 0.09 0.07 -0.04 3.15 3.21 3kasA1 PHE 297 HB3 -0.00 -0.02 -0.33 -0.04 3.06 2.67 3kasA1 PHE 297 HD2 -0.02 -0.02 -0.13 -0.04 7.28 7.06 3kasA1 PHE 297 HE2 0.06 0.14 -0.06 -0.04 7.38 7.48 3kasA1 PHE 297 HZ -0.18 -0.01 -0.49 -0.04 7.32 6.60 3kasA1 PHE 298 H -0.10 0.47 0.41 -0.55 8.34 8.56 3kasA1 PHE 298 HA -0.76 0.34 1.13 -0.75 4.62 4.58 3kasA1 PHE 298 HB2 -2.21 -0.02 0.04 -0.04 3.15 0.92 3kasA1 PHE 298 HB3 -1.03 -0.06 0.17 -0.04 3.06 2.11 3kasA1 PHE 298 HD2 -0.87 -0.04 -0.01 -0.04 7.28 6.32 3kasA1 PHE 298 HE2 -0.62 0.02 -0.00 -0.04 7.38 6.73 3kasA1 PHE 298 HZ -1.23 -0.02 -0.12 -0.04 7.32 5.91 3kasA1 GLY 299 H -1.48 0.50 0.47 -0.55 8.43 7.38 3kasA1 GLY 299 HA2 -0.95 0.05 0.37 -0.51 4.01 2.97 3kasA1 GLY 299 HA3 -0.81 0.06 0.54 -0.51 4.01 3.29 3kasA1 HIS 300 H -0.59 0.18 0.25 -0.55 8.41 7.70 3kasA1 HIS 300 HA -0.25 0.23 0.95 -0.75 4.63 4.81 3kasA1 HIS 300 HB2 0.20 0.15 0.16 -0.04 3.26 3.73 3kasA1 HIS 300 HB3 -0.25 -0.06 0.02 -0.04 3.20 2.87 3kasA1 HIS 300 HD2 -0.11 0.19 0.05 -0.04 6.97 7.06 3kasA1 HIS 300 HE1 0.05 0.28 0.02 -0.04 7.75 8.06 3kasA1 ALA 301 H 0.31 0.64 0.10 -0.55 8.40 8.90 3kasA1 ALA 301 HA 0.04 -0.01 0.81 -0.75 4.34 4.42 3kasA1 ALA 301 HB3 0.09 0.03 -0.17 -0.04 1.41 1.32 3kasA1 HIS 302 H 0.79 0.03 -0.10 -0.55 8.41 8.59 3kasA1 HIS 302 HA 0.01 0.26 0.70 -0.75 4.63 4.84 3kasA1 HIS 302 HB2 -0.59 -0.04 0.03 -0.04 3.26 2.63 3kasA1 HIS 302 HB3 0.04 -0.02 0.08 -0.04 3.20 3.26 3kasA1 HIS 302 HD2 -0.17 -0.03 -0.47 -0.04 6.97 6.26 3kasA1 HIS 302 HE1 -0.13 0.26 -0.37 -0.04 7.75 7.47 3kasA1 LEU 303 H -0.03 0.75 0.20 -0.55 8.37 8.75 3kasA1 LEU 303 HA -0.09 -0.08 0.48 -0.75 4.35 3.91 3kasA1 LEU 303 HB2 -0.01 0.07 0.07 -0.04 1.64 1.72 3kasA1 LEU 303 HB3 -0.03 0.04 0.24 -0.04 1.64 1.85 3kasA1 LEU 303 HG 0.01 0.02 0.01 -0.04 1.64 1.63 3kasA1 LEU 303 HD13 -0.03 -0.02 -0.21 -0.04 0.93 0.63 3kasA1 LEU 303 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 3kasA1 GLY 304 H -0.41 0.63 -0.31 -0.55 8.43 7.79 3kasA1 GLY 304 HA2 0.21 -0.05 0.15 -0.51 4.01 3.80 3kasA1 GLY 304 HA3 -0.20 0.19 0.47 -0.51 4.01 3.96 3kasA1 THR 305 H 0.19 0.24 0.11 -0.55 8.28 8.27 3kasA1 THR 305 HA 0.14 0.19 0.81 -0.75 4.39 4.77 3kasA1 THR 305 HB 0.08 0.04 0.05 -0.04 4.32 4.44 3kasA1 THR 305 HG23 0.21 -0.04 -0.25 -0.04 1.22 1.10 3kasA1 GLY 306 H 0.03 0.31 -0.00 -0.55 8.43 8.22 3kasA1 GLY 306 HA2 -0.06 -0.10 0.29 -0.51 4.01 3.64 3kasA1 GLY 306 HA3 -0.08 0.18 0.36 -0.51 4.01 3.97 3kasA1 ASP 307 H -0.07 0.10 0.05 -0.55 8.40 7.92 3kasA1 ASP 307 HA -0.11 0.10 0.57 -0.75 4.63 4.43 3kasA1 ASP 307 HB2 -0.01 -0.10 0.05 -0.04 2.71 2.61 3kasA1 ASP 307 HB3 -0.04 0.07 0.06 -0.04 2.70 2.75 3kasA1 PRO 308 HA -0.42 0.22 0.46 -0.51 4.44 4.19 3kasA1 PRO 308 HB2 -1.23 -0.04 -0.09 -0.04 2.28 0.88 3kasA1 PRO 308 HB3 -0.93 0.08 -0.03 -0.04 2.02 1.09 3kasA1 PRO 308 HG2 -1.76 -0.07 0.01 -0.04 2.03 0.17 3kasA1 PRO 308 HG3 -2.21 0.11 -0.06 -0.04 2.03 -0.18 3kasA1 PRO 308 HD2 -0.43 0.05 0.23 -0.04 3.68 3.49 3kasA1 PRO 308 HD3 -0.47 0.39 0.35 -0.04 3.65 3.87 3kasA1 TYR 309 H -0.27 0.07 -0.20 -0.55 8.29 7.34 3kasA1 TYR 309 HA -0.08 0.21 0.71 -0.75 4.56 4.66 3kasA1 TYR 309 HB2 -0.04 -0.07 0.21 -0.04 3.06 3.13 3kasA1 TYR 309 HB3 -0.05 0.07 0.07 -0.04 2.98 3.03 3kasA1 TYR 309 HD2 -0.02 0.05 -0.01 -0.04 7.15 7.13 3kasA1 TYR 309 HE2 0.12 -0.00 -0.13 -0.04 6.85 6.79 3kasA1 THR 310 H -0.06 0.38 -0.37 -0.55 8.28 7.68 3kasA1 THR 310 HA -0.02 0.17 0.82 -0.75 4.39 4.60 3kasA1 THR 310 HB -0.07 0.07 0.08 -0.04 4.32 4.36 3kasA1 THR 310 HG23 -0.04 -0.02 -0.13 -0.04 1.22 0.99 3kasA1 PRO 311 HA -0.36 0.05 0.56 -0.51 4.44 4.18 3kasA1 PRO 311 HB2 -0.70 0.16 0.06 -0.04 2.28 1.76 3kasA1 PRO 311 HB3 -0.32 0.03 0.06 -0.04 2.02 1.75 3kasA1 PRO 311 HG2 -0.13 0.02 0.09 -0.04 2.03 1.98 3kasA1 PRO 311 HG3 -0.08 0.00 0.05 -0.04 2.03 1.97 3kasA1 PRO 311 HD2 -0.03 0.09 0.23 -0.04 3.68 3.92 3kasA1 PRO 311 HD3 -0.02 0.14 -0.28 -0.04 3.65 3.45 3kasA1 GLY 312 H -0.38 0.14 0.16 -0.55 8.43 7.80 3kasA1 GLY 312 HA2 -0.06 0.09 0.31 -0.51 4.01 3.85 3kasA1 GLY 312 HA3 -0.01 -0.03 0.33 -0.51 4.01 3.80 3kasA1 PHE 313 H -0.73 0.08 -0.81 -0.55 8.34 6.33 3kasA1 PHE 313 HA 0.02 0.16 0.76 -0.75 4.62 4.80 3kasA1 PHE 313 HB2 0.01 0.14 -0.02 -0.04 3.15 3.24 3kasA1 PHE 313 HB3 0.01 -0.00 -0.10 -0.04 3.06 2.93 3kasA1 PHE 313 HD2 0.02 0.09 -0.27 -0.04 7.28 7.08 3kasA1 PHE 313 HE2 0.03 0.01 -0.07 -0.04 7.38 7.30 3kasA1 PHE 313 HZ 0.03 0.02 -0.04 -0.04 7.32 7.28 3kasA1 PRO 314 HA 0.06 0.11 0.60 -0.51 4.44 4.69 3kasA1 PRO 314 HB2 0.06 -0.02 -0.05 -0.04 2.28 2.23 3kasA1 PRO 314 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 3kasA1 PRO 314 HG2 0.06 0.02 0.05 -0.04 2.03 2.12 3kasA1 PRO 314 HG3 0.06 0.05 0.06 -0.04 2.03 2.15 3kasA1 PRO 314 HD2 0.16 0.09 0.18 -0.04 3.68 4.07 3kasA1 PRO 314 HD3 0.12 0.18 0.21 -0.04 3.65 4.11 3kasA1 SER 315 H 0.07 0.12 0.09 -0.55 8.46 8.20 3kasA1 SER 315 HA 0.13 0.21 0.60 -0.75 4.49 4.68 3kasA1 SER 315 HB2 0.06 -0.13 -0.24 -0.04 3.95 3.60 3kasA1 SER 315 HB3 0.12 0.10 -0.03 -0.04 3.93 4.08 3kasA1 THR 319 HA -0.17 -0.05 0.27 -0.75 4.39 3.68 3kasA1 THR 319 HB -0.12 -0.00 0.06 -0.04 4.32 4.21 3kasA1 THR 319 HG23 -0.05 -0.01 0.02 -0.04 1.22 1.14 3kasA1 GLN 320 H -0.09 0.09 -0.52 -0.55 8.47 7.40 3kasA1 GLN 320 HA -0.28 0.04 0.46 -0.75 4.36 3.81 3kasA1 GLN 320 HB2 0.02 0.01 -0.06 -0.04 2.15 2.08 3kasA1 GLN 320 HB3 -0.00 0.00 -0.06 -0.04 2.02 1.92 3kasA1 GLN 320 HG2 -0.07 -0.04 0.04 -0.04 2.40 2.29 3kasA1 GLN 320 HG3 -0.02 0.04 0.01 -0.04 2.39 2.38 3kasA1 GLN 320 HE21 -0.06 -0.02 -0.02 -0.04 6.97 6.82 3kasA1 GLN 320 HE22 -0.06 -0.00 -0.02 -0.04 7.69 7.57 3kasA1 PHE 321 H -0.03 0.12 0.11 -0.55 8.34 7.99 3kasA1 PHE 321 HA 0.03 0.28 0.95 -0.75 4.62 5.12 3kasA1 PHE 321 HB2 0.02 -0.07 0.11 -0.04 3.15 3.17 3kasA1 PHE 321 HB3 0.02 0.01 -0.06 -0.04 3.06 2.99 3kasA1 PHE 321 HD2 0.01 0.08 -0.13 -0.04 7.28 7.19 3kasA1 PHE 321 HE2 -0.01 -0.04 -0.08 -0.04 7.38 7.21 3kasA1 PHE 321 HZ -0.01 -0.07 -0.02 -0.04 7.32 7.17 3kasA1 PRO 322 HA 0.14 0.13 0.79 -0.51 4.44 4.98 3kasA1 PRO 322 HB2 0.14 0.12 -0.04 -0.04 2.28 2.45 3kasA1 PRO 322 HB3 0.25 -0.01 0.03 -0.04 2.02 2.24 3kasA1 PRO 322 HG2 0.15 0.04 -0.03 -0.04 2.03 2.15 3kasA1 PRO 322 HG3 0.30 0.00 -0.18 -0.04 2.03 2.11 3kasA1 PRO 322 HD2 0.15 0.09 0.18 -0.04 3.68 4.06 3kasA1 PRO 322 HD3 0.24 0.31 -0.00 -0.04 3.65 4.15 3kasA1 PRO 323 HA 0.06 0.07 0.45 -0.51 4.44 4.51 3kasA1 PRO 323 HB2 0.05 -0.00 -0.05 -0.04 2.28 2.24 3kasA1 PRO 323 HB3 0.05 -0.01 0.11 -0.04 2.02 2.12 3kasA1 PRO 323 HG2 0.06 0.02 0.06 -0.04 2.03 2.13 3kasA1 PRO 323 HG3 0.06 0.06 0.05 -0.04 2.03 2.16 3kasA1 PRO 323 HD2 0.09 0.09 0.18 -0.04 3.68 4.00 3kasA1 PRO 323 HD3 0.10 0.23 0.21 -0.04 3.65 4.14 3kasA1 SER 324 H 0.04 0.05 0.13 -0.55 8.46 8.14 3kasA1 SER 324 HA 0.03 0.25 0.42 -0.75 4.49 4.43 3kasA1 SER 324 HB2 0.03 -0.05 0.08 -0.04 3.95 3.97 3kasA1 SER 324 HB3 -0.01 0.02 -0.08 -0.04 3.93 3.81 3kasA1 ARG 325 H 0.03 0.01 0.05 -0.55 8.46 7.99 3kasA1 ARG 325 HA 0.02 0.00 0.30 -0.75 4.34 3.92 3kasA1 ARG 325 HB2 0.02 0.20 -0.48 -0.04 1.90 1.60 3kasA1 ARG 325 HB3 0.01 -0.39 0.35 -0.04 1.80 1.73 3kasA1 ARG 325 HG2 0.03 -0.02 -0.07 -0.04 1.67 1.57 3kasA1 ARG 325 HG3 0.03 0.03 -0.02 -0.04 1.67 1.66 3kasA1 ARG 325 HD2 0.02 0.00 0.00 -0.04 3.22 3.20 3kasA1 ARG 325 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 3kasA1 SER 326 H 0.01 0.21 0.13 -0.55 8.46 8.26 3kasA1 SER 326 HA 0.01 0.04 0.65 -0.75 4.49 4.44 3kasA1 SER 326 HB2 0.01 -0.08 0.14 -0.04 3.95 3.98 3kasA1 SER 326 HB3 0.00 0.07 0.24 -0.04 3.93 4.20 3kasA1 SER 327 H 0.00 0.29 -0.19 -0.55 8.46 8.02 3kasA1 SER 327 HA -0.02 0.27 0.44 -0.75 4.49 4.42 3kasA1 SER 327 HB2 -0.15 0.01 -0.03 -0.04 3.95 3.74 3kasA1 SER 327 HB3 -0.06 0.09 -0.15 -0.04 3.93 3.78 3kasA1 GLY 328 H 0.02 0.06 -0.01 -0.55 8.43 7.97 3kasA1 GLY 328 HA2 0.03 0.02 0.27 -0.51 4.01 3.82 3kasA1 GLY 328 HA3 0.03 0.22 0.59 -0.51 4.01 4.35 3kasA1 LEU 329 H 0.02 -0.02 -0.16 -0.55 8.37 7.67 3kasA1 LEU 329 HA 0.07 0.13 0.60 -0.75 4.35 4.39 3kasA1 LEU 329 HB2 -0.01 -0.09 0.00 -0.04 1.64 1.51 3kasA1 LEU 329 HB3 0.03 0.18 -0.05 -0.04 1.64 1.75 3kasA1 LEU 329 HG -0.25 0.01 -0.22 -0.04 1.64 1.15 3kasA1 LEU 329 HD13 -0.22 -0.01 -0.12 -0.04 0.93 0.53 3kasA1 LEU 329 HD23 -0.30 0.00 -0.05 -0.04 0.89 0.50 3kasA1 PRO 330 HA 0.04 0.01 0.50 -0.51 4.44 4.49 3kasA1 PRO 330 HB2 0.07 0.00 0.08 -0.04 2.28 2.40 3kasA1 PRO 330 HB3 0.05 -0.03 0.07 -0.04 2.02 2.07 3kasA1 PRO 330 HG2 0.12 -0.02 -0.07 -0.04 2.03 2.02 3kasA1 PRO 330 HG3 0.09 0.08 0.06 -0.04 2.03 2.21 3kasA1 PRO 330 HD2 0.13 0.28 0.22 -0.04 3.68 4.27 3kasA1 PRO 330 HD3 0.12 0.20 0.22 -0.04 3.65 4.14 3kasA1 ASN 331 H 0.03 0.14 0.13 -0.55 8.53 8.28 3kasA1 ASN 331 HA 0.04 0.18 0.80 -0.75 4.76 5.03 3kasA1 ASN 331 HB2 0.02 0.01 0.05 -0.04 2.88 2.92 3kasA1 ASN 331 HB3 0.02 0.00 0.16 -0.04 2.79 2.93 3kasA1 ASN 331 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.98 3kasA1 ASN 331 HD22 0.01 0.00 0.00 -0.04 7.74 7.72 3kasA1 ILE 332 H 0.03 0.02 -0.10 -0.55 8.25 7.64 3kasA1 ILE 332 HA 0.02 0.31 0.85 -0.75 4.18 4.60 3kasA1 ILE 332 HB 0.01 0.18 -0.33 -0.04 1.89 1.71 3kasA1 ILE 332 HG12 0.02 -0.16 -0.08 -0.04 1.49 1.22 3kasA1 ILE 332 HG13 0.01 -0.03 -0.40 -0.04 1.21 0.75 3kasA1 ILE 332 HG23 0.01 0.04 -0.23 -0.04 0.93 0.71 3kasA1 ILE 332 HD13 0.00 0.01 -0.30 -0.04 0.88 0.55 3kasA1 PRO 333 HA 0.03 0.14 0.67 -0.51 4.44 4.77 3kasA1 PRO 333 HB2 0.00 -0.08 -0.03 -0.04 2.28 2.13 3kasA1 PRO 333 HB3 0.01 0.05 0.09 -0.04 2.02 2.14 3kasA1 PRO 333 HG2 0.01 0.02 -0.03 -0.04 2.03 1.99 3kasA1 PRO 333 HG3 0.02 0.02 -0.11 -0.04 2.03 1.92 3kasA1 PRO 333 HD2 0.01 0.32 0.33 -0.04 3.68 4.30 3kasA1 PRO 333 HD3 0.02 0.18 0.17 -0.04 3.65 3.97 3kasA1 VAL 334 H 0.01 0.20 0.24 -0.55 8.24 8.15 3kasA1 VAL 334 HA -0.04 0.31 0.85 -0.75 4.13 4.49 3kasA1 VAL 334 HB -0.02 0.06 -0.13 -0.04 2.12 1.99 3kasA1 VAL 334 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 3kasA1 VAL 334 HG23 -0.13 -0.01 -0.21 -0.04 0.95 0.56 3kasA1 GLN 335 H -0.11 0.63 0.25 -0.55 8.47 8.69 3kasA1 GLN 335 HA -0.11 -0.00 0.82 -0.75 4.36 4.31 3kasA1 GLN 335 HB2 -0.03 0.05 -0.24 -0.04 2.15 1.89 3kasA1 GLN 335 HB3 -0.05 0.03 -0.09 -0.04 2.02 1.86 3kasA1 GLN 335 HG2 -0.03 -0.01 -0.14 -0.04 2.40 2.18 3kasA1 GLN 335 HG3 -0.07 0.11 -0.35 -0.04 2.39 2.03 3kasA1 GLN 335 HE21 0.01 0.48 0.15 -0.04 6.97 7.58 3kasA1 GLN 335 HE22 -0.07 0.51 0.14 -0.04 7.69 8.24 3kasA1 THR 336 H -0.22 0.14 0.08 -0.55 8.28 7.74 3kasA1 THR 336 HA -0.35 0.23 0.77 -0.75 4.39 4.28 3kasA1 THR 336 HB -0.79 -0.04 -0.13 -0.04 4.32 3.33 3kasA1 THR 336 HG23 -0.38 0.07 -0.03 -0.04 1.22 0.83 3kasA1 ILE 337 H 0.05 0.82 0.40 -0.55 8.25 8.97 3kasA1 ILE 337 HA 0.02 0.15 0.96 -0.75 4.18 4.55 3kasA1 ILE 337 HB -0.01 -0.09 0.03 -0.04 1.89 1.78 3kasA1 ILE 337 HG12 0.04 0.06 -0.23 -0.04 1.49 1.32 3kasA1 ILE 337 HG13 0.02 0.06 -0.38 -0.04 1.21 0.88 3kasA1 ILE 337 HG23 -0.04 0.02 -0.31 -0.04 0.93 0.55 3kasA1 ILE 337 HD13 -0.15 -0.01 -0.28 -0.04 0.88 0.40 3kasA1 SER 338 H 0.06 0.08 0.14 -0.55 8.46 8.20 3kasA1 SER 338 HA 0.14 0.30 0.55 -0.75 4.49 4.72 3kasA1 SER 338 HB2 0.07 0.11 0.02 -0.04 3.95 4.11 3kasA1 SER 338 HB3 0.08 0.05 0.03 -0.04 3.93 4.05 3kasA1 ARG 339 H 0.06 0.30 0.26 -0.55 8.46 8.53 3kasA1 ARG 339 HA 0.14 0.02 0.41 -0.75 4.34 4.16 3kasA1 ARG 339 HB2 0.09 0.18 0.24 -0.04 1.90 2.36 3kasA1 ARG 339 HB3 0.07 0.01 0.19 -0.04 1.80 2.03 3kasA1 ARG 339 HG2 0.14 -0.09 0.06 -0.04 1.67 1.75 3kasA1 ARG 339 HG3 0.25 0.03 0.07 -0.04 1.67 1.98 3kasA1 ARG 339 HD2 0.09 0.01 -0.04 -0.04 3.22 3.24 3kasA1 ARG 339 HD3 0.14 -0.14 0.05 -0.04 3.22 3.23 3kasA1 ALA 340 H 0.03 0.55 -0.04 -0.55 8.40 8.40 3kasA1 ALA 340 HA 0.00 0.07 0.38 -0.75 4.34 4.04 3kasA1 ALA 340 HB3 0.02 -0.01 -0.02 -0.04 1.41 1.36 3kasA1 ALA 341 H -0.02 0.06 -0.25 -0.55 8.40 7.65 3kasA1 ALA 341 HA -0.06 0.12 0.32 -0.75 4.34 3.96 3kasA1 ALA 341 HB3 -0.04 0.02 0.00 -0.04 1.41 1.36 3kasA1 ALA 342 H -0.17 0.44 -0.36 -0.55 8.40 7.76 3kasA1 ALA 342 HA -0.56 0.06 0.35 -0.75 4.34 3.44 3kasA1 ALA 342 HB3 -0.77 0.02 -0.05 -0.04 1.41 0.57 3kasA1 GLU 343 H -0.21 0.58 -0.16 -0.55 8.60 8.26 3kasA1 GLU 343 HA -0.05 0.02 0.34 -0.75 4.29 3.84 3kasA1 GLU 343 HB2 -0.01 0.09 0.11 -0.04 2.09 2.24 3kasA1 GLU 343 HB3 0.07 -0.02 0.03 -0.04 1.99 2.03 3kasA1 GLU 343 HG2 0.16 -0.10 -0.06 -0.04 2.34 2.30 3kasA1 GLU 343 HG3 0.03 0.28 0.03 -0.04 2.34 2.65 3kasA1 LYS 344 H -0.13 0.45 -0.28 -0.55 8.42 7.90 3kasA1 LYS 344 HA -0.04 0.06 0.52 -0.75 4.32 4.10 3kasA1 LYS 344 HB2 -0.08 0.06 0.10 -0.04 1.87 1.91 3kasA1 LYS 344 HB3 -0.05 0.00 -0.03 -0.04 1.79 1.67 3kasA1 LYS 344 HG2 -0.02 -0.01 -0.00 -0.04 1.46 1.39 3kasA1 LYS 344 HG3 -0.03 -0.01 -0.03 -0.04 1.46 1.35 3kasA1 LYS 344 HD2 -0.03 -0.06 -0.18 -0.04 1.69 1.39 3kasA1 LYS 344 HD3 -0.01 0.05 -0.02 -0.04 1.68 1.66 3kasA1 LYS 344 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 3kasA1 LYS 344 HE3 -0.00 -0.07 -0.07 -0.04 2.99 2.81 3kasA1 LEU 345 H -0.24 0.47 -0.23 -0.55 8.37 7.82 3kasA1 LEU 345 HA -0.08 0.03 0.41 -0.75 4.35 3.95 3kasA1 LEU 345 HB2 -0.45 0.12 0.08 -0.04 1.64 1.35 3kasA1 LEU 345 HB3 -0.16 -0.04 -0.12 -0.04 1.64 1.28 3kasA1 LEU 345 HG -0.15 0.15 -0.02 -0.04 1.64 1.57 3kasA1 LEU 345 HD13 -0.17 -0.04 -0.17 -0.04 0.93 0.50 3kasA1 LEU 345 HD23 -0.06 -0.01 -0.14 -0.04 0.89 0.64 3kasA1 PHE 346 H -0.38 0.49 -0.25 -0.55 8.34 7.64 3kasA1 PHE 346 HA -0.02 -0.02 0.23 -0.75 4.62 4.06 3kasA1 PHE 346 HB2 -0.03 0.06 0.03 -0.04 3.15 3.16 3kasA1 PHE 346 HB3 -0.01 0.20 -0.09 -0.04 3.06 3.12 3kasA1 PHE 346 HD2 -0.02 -0.01 -0.26 -0.04 7.28 6.94 3kasA1 PHE 346 HE2 -0.08 -0.04 -0.17 -0.04 7.38 7.05 3kasA1 PHE 346 HZ -0.32 -0.05 -0.15 -0.04 7.32 6.76 3kasA1 GLY 347 H 0.05 0.42 -0.38 -0.55 8.43 7.98 3kasA1 GLY 347 HA2 0.05 -0.02 0.39 -0.51 4.01 3.91 3kasA1 GLY 347 HA3 0.02 0.01 0.28 -0.51 4.01 3.81 3kasA1 ASN 348 H 0.03 0.48 -0.77 -0.55 8.53 7.73 3kasA1 ASN 348 HA 0.00 0.12 0.84 -0.75 4.76 4.96 3kasA1 ASN 348 HB2 -0.01 0.10 0.06 -0.04 2.88 2.99 3kasA1 ASN 348 HB3 -0.01 -0.13 0.17 -0.04 2.79 2.78 3kasA1 ASN 348 HD21 -0.04 -0.09 -0.11 -0.04 7.03 6.75 3kasA1 ASN 348 HD22 -0.02 0.35 -0.00 -0.04 7.74 8.02 3kasA1 MET 349 H 0.06 0.63 -0.15 -0.55 8.47 8.47 3kasA1 MET 349 HA 0.04 0.04 1.04 -0.75 4.52 4.89 3kasA1 MET 349 HB2 0.14 -0.01 -0.08 -0.04 2.15 2.16 3kasA1 MET 349 HB3 0.09 -0.03 -0.18 -0.04 2.03 1.86 3kasA1 MET 349 HG2 0.07 -0.02 -0.39 -0.04 2.63 2.24 3kasA1 MET 349 HG3 0.10 0.41 -0.33 -0.04 2.56 2.71 3kasA1 MET 349 HE3 0.34 -0.04 -0.48 -0.04 2.10 1.88 3kasA1 GLU 350 H 0.02 0.82 0.42 -0.55 8.60 9.31 3kasA1 GLU 350 HA -0.01 0.17 0.91 -0.75 4.29 4.61 3kasA1 GLU 350 HB2 -0.00 0.07 -0.02 -0.04 2.09 2.10 3kasA1 GLU 350 HB3 -0.01 -0.08 0.06 -0.04 1.99 1.92 3kasA1 GLU 350 HG2 -0.00 0.03 -0.07 -0.04 2.34 2.26 3kasA1 GLU 350 HG3 0.00 -0.02 -0.43 -0.04 2.34 1.86 3kasA1 GLY 351 H -0.03 0.11 0.11 -0.55 8.43 8.07 3kasA1 GLY 351 HA2 -0.05 -0.03 0.44 -0.51 4.01 3.86 3kasA1 GLY 351 HA3 -0.05 0.14 0.64 -0.51 4.01 4.24 3kasA1 ASP 352 H -0.09 0.06 0.15 -0.55 8.40 7.96 3kasA1 ASP 352 HA -0.15 0.25 0.61 -0.75 4.63 4.58 3kasA1 ASP 352 HB2 -0.11 -0.07 0.10 -0.04 2.71 2.59 3kasA1 ASP 352 HB3 -0.14 0.10 0.02 -0.04 2.70 2.64 3kasA1 CYS 353 H -0.25 0.23 0.03 -0.55 8.50 7.97 3kasA1 CYS 353 HA -0.66 0.15 0.50 -0.75 4.58 3.81 3kasA1 CYS 353 HB2 -0.29 0.00 -0.07 -0.04 2.97 2.58 3kasA1 CYS 353 HB3 -0.65 -0.01 -0.07 -0.04 2.97 2.20 3kasA1 PRO 354 HA -0.34 0.07 0.45 -0.51 4.44 4.11 3kasA1 PRO 354 HB2 -0.87 -0.13 0.05 -0.04 2.28 1.28 3kasA1 PRO 354 HB3 -0.35 0.07 0.09 -0.04 2.02 1.79 3kasA1 PRO 354 HG2 -1.19 0.07 0.05 -0.04 2.03 0.92 3kasA1 PRO 354 HG3 -0.54 0.13 0.08 -0.04 2.03 1.66 3kasA1 PRO 354 HD2 -2.71 0.04 0.14 -0.04 3.68 1.11 3kasA1 PRO 354 HD3 -1.00 0.27 0.20 -0.04 3.65 3.08 3kasA1 SER 355 H -0.16 0.20 0.19 -0.55 8.46 8.15 3kasA1 SER 355 HA -0.08 0.11 0.42 -0.75 4.49 4.19 3kasA1 SER 355 HB2 -0.03 0.03 0.06 -0.04 3.95 3.97 3kasA1 SER 355 HB3 -0.07 0.07 0.13 -0.04 3.93 4.02 3kasA1 ASP 356 H -0.08 0.03 -0.42 -0.55 8.40 7.38 3kasA1 ASP 356 HA 0.06 0.10 0.35 -0.75 4.63 4.39 3kasA1 ASP 356 HB2 0.11 -0.01 -0.05 -0.04 2.71 2.72 3kasA1 ASP 356 HB3 0.15 0.05 -0.03 -0.04 2.70 2.83 3kasA1 TRP 357 H 0.12 0.49 -0.40 -0.55 7.97 7.62 3kasA1 TRP 357 HA -0.00 0.06 0.40 -0.75 4.62 4.33 3kasA1 TRP 357 HB2 -0.11 0.13 -0.04 -0.04 3.23 3.16 3kasA1 TRP 357 HB3 -0.14 -0.08 -0.04 -0.04 3.23 2.93 3kasA1 TRP 357 HD1 -0.03 -0.06 -0.27 -0.04 7.22 6.82 3kasA1 TRP 357 HE1 -0.04 0.06 -0.07 -0.04 10.20 10.11 3kasA1 TRP 357 HE3 -0.39 -0.02 -0.05 -0.04 7.59 7.09 3kasA1 TRP 357 HZ2 -0.06 0.12 -0.07 -0.04 7.44 7.38 3kasA1 TRP 357 HZ3 -0.97 0.02 -0.07 -0.04 7.13 6.07 3kasA1 TRP 357 HH2 -0.10 0.21 -0.17 -0.04 7.19 7.08 3kasA1 LYS 358 H 0.11 0.33 -0.45 -0.55 8.42 7.86 3kasA1 LYS 358 HA 0.05 0.05 0.29 -0.75 4.32 3.95 3kasA1 LYS 358 HB2 0.10 0.10 -0.41 -0.04 1.87 1.61 3kasA1 LYS 358 HB3 0.06 -0.07 0.23 -0.04 1.79 1.96 3kasA1 LYS 358 HG2 0.04 -0.06 -0.00 -0.04 1.46 1.39 3kasA1 LYS 358 HG3 0.03 -0.00 0.03 -0.04 1.46 1.49 3kasA1 LYS 358 HD2 0.06 0.14 -0.06 -0.04 1.69 1.79 3kasA1 LYS 358 HD3 0.06 0.01 -0.10 -0.04 1.68 1.62 3kasA1 LYS 358 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.91 3kasA1 LYS 358 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 3kasA1 THR 359 H 0.06 0.15 -0.12 -0.55 8.28 7.82 3kasA1 THR 359 HA 0.06 0.15 0.90 -0.75 4.39 4.74 3kasA1 THR 359 HB 0.09 0.11 -0.23 -0.04 4.32 4.25 3kasA1 THR 359 HG23 0.08 0.06 -0.18 -0.04 1.22 1.15 3kasA1 ASP 360 H 0.09 -0.02 0.13 -0.55 8.40 8.04 3kasA1 ASP 360 HA 0.04 0.10 0.33 -0.75 4.63 4.35 3kasA1 ASP 360 HB2 0.11 -0.02 0.08 -0.04 2.71 2.84 3kasA1 ASP 360 HB3 0.07 0.02 0.14 -0.04 2.70 2.88 3kasA1 SER 361 H 0.01 0.13 0.17 -0.55 8.46 8.22 3kasA1 SER 361 HA -0.04 0.18 0.52 -0.75 4.49 4.39 3kasA1 SER 361 HB2 -0.02 0.06 0.09 -0.04 3.95 4.04 3kasA1 SER 361 HB3 -0.01 0.02 0.12 -0.04 3.93 4.01 3kasA1 THR 362 H 0.02 -0.11 -0.25 -0.55 8.28 7.39 3kasA1 THR 362 HA 0.03 0.12 0.37 -0.75 4.39 4.15 3kasA1 THR 362 HB 0.13 -0.15 -0.01 -0.04 4.32 4.24 3kasA1 THR 362 HG23 0.33 0.02 -0.19 -0.04 1.22 1.34 3kasA1 CYS 363 H -0.12 0.08 -0.44 -0.55 8.50 7.48 3kasA1 CYS 363 HA -1.58 -0.06 0.17 -0.75 4.58 2.36 3kasA1 CYS 363 HB2 -0.15 -0.18 0.01 -0.04 2.97 2.61 3kasA1 CYS 363 HB3 -0.20 0.13 -0.03 -0.04 2.97 2.83 3kasA1 ARG 364 H -1.08 0.10 0.12 -0.55 8.46 7.05 3kasA1 ARG 364 HA -0.18 0.34 0.59 -0.75 4.34 4.33 3kasA1 ARG 364 HB2 0.04 -0.08 -0.10 -0.04 1.90 1.71 3kasA1 ARG 364 HB3 -0.02 -0.08 -0.21 -0.04 1.80 1.45 3kasA1 ARG 364 HG2 -0.11 0.13 -0.51 -0.04 1.67 1.14 3kasA1 ARG 364 HG3 0.02 0.20 -0.17 -0.04 1.67 1.68 3kasA1 ARG 364 HD2 -0.05 -0.20 -0.26 -0.04 3.22 2.66 3kasA1 ARG 364 HD3 -0.11 0.14 -0.01 -0.04 3.22 3.20 3kasA1 MET 365 H -0.03 0.50 0.16 -0.55 8.47 8.56 3kasA1 MET 365 HA 0.12 0.06 0.73 -0.75 4.52 4.68 3kasA1 MET 365 HB2 -0.02 0.10 0.17 -0.04 2.15 2.35 3kasA1 MET 365 HB3 0.03 -0.04 0.05 -0.04 2.03 2.03 3kasA1 MET 365 HG2 -0.16 0.13 -0.52 -0.04 2.63 2.03 3kasA1 MET 365 HG3 -0.15 0.02 -0.19 -0.04 2.56 2.19 3kasA1 MET 365 HE3 -0.06 0.02 0.01 -0.04 2.10 2.03 3kasA1 VAL 366 H 0.04 0.36 0.35 -0.55 8.24 8.44 3kasA1 VAL 366 HA 0.07 0.41 1.08 -0.75 4.13 4.94 3kasA1 VAL 366 HB 0.01 -0.04 0.03 -0.04 2.12 2.07 3kasA1 VAL 366 HG13 0.02 0.05 0.09 -0.04 0.97 1.09 3kasA1 VAL 366 HG23 0.02 0.00 -0.21 -0.04 0.95 0.72 3kasA1 THR 367 H 0.04 0.24 0.32 -0.55 8.28 8.33 3kasA1 THR 367 HA 0.03 0.14 0.69 -0.75 4.39 4.49 3kasA1 THR 367 HB 0.02 0.36 0.13 -0.04 4.32 4.78 3kasA1 THR 367 HG23 0.02 -0.02 0.04 -0.04 1.22 1.21 3kasA1 SER 368 H 0.01 0.42 0.31 -0.55 8.46 8.65 3kasA1 SER 368 HA 0.00 0.03 0.49 -0.75 4.49 4.27 3kasA1 SER 368 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.97 3kasA1 SER 368 HB3 -0.00 -0.14 0.09 -0.04 3.93 3.84 3kasA1 GLU 369 H 0.00 0.09 0.17 -0.55 8.60 8.31 3kasA1 GLU 369 HA 0.00 0.15 0.37 -0.75 4.29 4.05 3kasA1 GLU 369 HB2 -0.00 0.00 0.17 -0.04 2.09 2.22 3kasA1 GLU 369 HB3 0.00 -0.06 0.11 -0.04 1.99 2.00 3kasA1 GLU 369 HG2 0.00 -0.03 -0.02 -0.04 2.34 2.26 3kasA1 GLU 369 HG3 0.00 0.03 -0.05 -0.04 2.34 2.28 3kasA1 SER 370 H 0.00 0.02 -0.21 -0.55 8.46 7.73 3kasA1 SER 370 HA 0.01 0.12 0.30 -0.75 4.49 4.16 3kasA1 SER 370 HB2 0.01 -0.06 0.13 -0.04 3.95 3.98 3kasA1 SER 370 HB3 0.00 -0.01 0.05 -0.04 3.93 3.94 3kasA1 LYS 371 H 0.01 0.47 -0.46 -0.55 8.42 7.89 3kasA1 LYS 371 HA 0.02 0.21 1.19 -0.75 4.32 4.98 3kasA1 LYS 371 HB2 0.00 0.02 0.07 -0.04 1.87 1.92 3kasA1 LYS 371 HB3 0.00 0.05 0.06 -0.04 1.79 1.87 3kasA1 LYS 371 HG2 -0.01 0.03 -0.14 -0.04 1.46 1.30 3kasA1 LYS 371 HG3 -0.01 -0.23 -0.22 -0.04 1.46 0.97 3kasA1 LYS 371 HD2 -0.01 0.10 0.08 -0.04 1.69 1.82 3kasA1 LYS 371 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.63 3kasA1 LYS 371 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.85 3kasA1 LYS 371 HE3 -0.02 -0.09 -0.02 -0.04 2.99 2.82 3kasA1 ASN 372 H 0.02 0.43 0.32 -0.55 8.53 8.75 3kasA1 ASN 372 HA 0.02 0.03 0.30 -0.75 4.76 4.35 3kasA1 ASN 372 HB2 0.02 0.40 -0.51 -0.04 2.88 2.74 3kasA1 ASN 372 HB3 0.01 0.11 0.00 -0.04 2.79 2.87 3kasA1 ASN 372 HD21 0.01 -0.01 -0.17 -0.04 7.03 6.82 3kasA1 ASN 372 HD22 0.01 0.02 -0.18 -0.04 7.74 7.54 3kasA1 VAL 373 H 0.01 0.49 0.33 -0.55 8.24 8.51 3kasA1 VAL 373 HA 0.01 0.14 0.96 -0.75 4.13 4.49 3kasA1 VAL 373 HB 0.00 0.01 0.01 -0.04 2.12 2.10 3kasA1 VAL 373 HG13 -0.01 -0.00 -0.20 -0.04 0.97 0.72 3kasA1 VAL 373 HG23 -0.01 -0.02 -0.09 -0.04 0.95 0.79 3kasA1 LYS 374 H 0.01 0.74 0.39 -0.55 8.42 9.00 3kasA1 LYS 374 HA 0.01 0.32 1.14 -0.75 4.32 5.03 3kasA1 LYS 374 HB2 0.01 -0.00 -0.12 -0.04 1.87 1.72 3kasA1 LYS 374 HB3 0.01 -0.09 0.02 -0.04 1.79 1.69 3kasA1 LYS 374 HG2 0.00 -0.04 -0.42 -0.04 1.46 0.96 3kasA1 LYS 374 HG3 0.01 0.07 -0.22 -0.04 1.46 1.28 3kasA1 LYS 374 HD2 0.01 0.01 -0.17 -0.04 1.69 1.50 3kasA1 LYS 374 HD3 0.00 -0.07 -0.18 -0.04 1.68 1.39 3kasA1 LYS 374 HE2 0.00 -0.02 -0.18 -0.04 2.99 2.74 3kasA1 LYS 374 HE3 0.00 0.03 -0.18 -0.04 2.99 2.80 3kasA1 LEU 375 H 0.00 0.77 0.34 -0.55 8.37 8.94 3kasA1 LEU 375 HA -0.00 0.25 1.14 -0.75 4.35 4.98 3kasA1 LEU 375 HB2 -0.01 -0.04 -0.08 -0.04 1.64 1.47 3kasA1 LEU 375 HB3 -0.00 0.04 0.09 -0.04 1.64 1.72 3kasA1 LEU 375 HG -0.00 -0.01 -0.37 -0.04 1.64 1.22 3kasA1 LEU 375 HD13 -0.01 0.00 -0.09 -0.04 0.93 0.79 3kasA1 LEU 375 HD23 -0.02 -0.01 -0.24 -0.04 0.89 0.58 3kasA1 THR 376 H 0.00 0.57 0.31 -0.55 8.28 8.61 3kasA1 THR 376 HA 0.01 0.29 1.16 -0.75 4.39 5.09 3kasA1 THR 376 HB 0.00 -0.09 0.21 -0.04 4.32 4.41 3kasA1 THR 376 HG23 0.00 -0.00 -0.19 -0.04 1.22 0.99 3kasA1 VAL 377 H 0.01 0.76 0.32 -0.55 8.24 8.78 3kasA1 VAL 377 HA 0.02 0.08 1.04 -0.75 4.13 4.51 3kasA1 VAL 377 HB 0.02 0.13 0.27 -0.04 2.12 2.51 3kasA1 VAL 377 HG13 0.05 -0.04 -0.06 -0.04 0.97 0.88 3kasA1 VAL 377 HG23 0.01 -0.01 -0.12 -0.04 0.95 0.79 3kasA1 SER 378 H 0.01 0.13 0.06 -0.55 8.46 8.11 3kasA1 SER 378 HA 0.01 0.25 0.89 -0.75 4.49 4.88 3kasA1 SER 378 HB2 -0.00 -0.02 0.11 -0.04 3.95 4.00 3kasA1 SER 378 HB3 0.00 0.05 -0.19 -0.04 3.93 3.75 3kasA1 ASN 379 H 0.02 0.04 -0.06 -0.55 8.53 7.98 3kasA1 ASN 379 HA -0.06 -0.06 0.54 -0.75 4.76 4.43 3kasA1 ASN 379 HB2 0.07 0.07 -0.07 -0.04 2.88 2.91 3kasA1 ASN 379 HB3 0.03 0.05 -0.10 -0.04 2.79 2.73 3kasA1 ASN 379 HD21 0.21 -0.06 0.03 -0.04 7.03 7.17 3kasA1 ASN 379 HD22 0.19 0.02 -0.04 -0.04 7.74 7.86 3kasA1 VAL 380 H -0.04 0.60 0.32 -0.55 8.24 8.57 3kasA1 VAL 380 HA -0.02 0.24 1.05 -0.75 4.13 4.65 3kasA1 VAL 380 HB -0.03 0.06 0.06 -0.04 2.12 2.16 3kasA1 VAL 380 HG13 -0.02 0.03 -0.10 -0.04 0.97 0.84 3kasA1 VAL 380 HG23 -0.03 -0.03 -0.13 -0.04 0.95 0.72 3kasA1 LEU 381 H -0.07 0.17 0.16 -0.55 8.37 8.08 3kasA1 LEU 381 HA -0.04 0.20 0.76 -0.75 4.35 4.51 3kasA1 LEU 381 HB2 -0.17 -0.01 0.13 -0.04 1.64 1.55 3kasA1 LEU 381 HB3 -0.22 0.03 -0.04 -0.04 1.64 1.36 3kasA1 LEU 381 HG -0.19 -0.01 0.02 -0.04 1.64 1.42 3kasA1 LEU 381 HD13 -0.76 0.01 -0.04 -0.04 0.93 0.10 3kasA1 LEU 381 HD23 -0.05 -0.01 -0.19 -0.04 0.89 0.60 3kasA1 LYS 382 H -0.03 0.73 0.37 -0.55 8.42 8.94 3kasA1 LYS 382 HA -0.02 0.15 0.88 -0.75 4.32 4.58 3kasA1 LYS 382 HB2 -0.00 0.02 -0.17 -0.04 1.87 1.68 3kasA1 LYS 382 HB3 -0.00 -0.09 -0.04 -0.04 1.79 1.62 3kasA1 LYS 382 HG2 0.02 0.15 -0.25 -0.04 1.46 1.34 3kasA1 LYS 382 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 3kasA1 LYS 382 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 3kasA1 LYS 382 HD3 0.02 -0.07 -0.13 -0.04 1.68 1.46 3kasA1 LYS 382 HE2 0.03 0.07 -0.06 -0.04 2.99 2.98 3kasA1 LYS 382 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 3kasA1 GLU 383 H 0.01 0.17 0.14 -0.55 8.60 8.37 3kasA1 GLU 383 HA 0.04 0.26 0.94 -0.75 4.29 4.77 3kasA1 GLU 383 HB2 0.02 0.02 0.03 -0.04 2.09 2.11 3kasA1 GLU 383 HB3 0.03 -0.02 0.10 -0.04 1.99 2.05 3kasA1 GLU 383 HG2 0.08 -0.03 -0.13 -0.04 2.34 2.21 3kasA1 GLU 383 HG3 0.16 0.05 -0.06 -0.04 2.34 2.45 3kasA1 ILE 384 H 0.08 0.66 0.39 -0.55 8.25 8.83 3kasA1 ILE 384 HA 0.10 0.23 0.96 -0.75 4.18 4.71 3kasA1 ILE 384 HB 0.03 -0.02 -0.01 -0.04 1.89 1.85 3kasA1 ILE 384 HG12 -0.03 0.10 -0.03 -0.04 1.49 1.49 3kasA1 ILE 384 HG13 0.02 -0.08 -0.24 -0.04 1.21 0.87 3kasA1 ILE 384 HG23 0.01 0.04 -0.30 -0.04 0.93 0.63 3kasA1 ILE 384 HD13 -0.06 -0.03 -0.30 -0.04 0.88 0.45 3kasA1 LYS 385 H 0.08 0.22 0.15 -0.55 8.42 8.31 3kasA1 LYS 385 HA -0.28 0.31 1.02 -0.75 4.32 4.62 3kasA1 LYS 385 HB2 0.08 0.02 0.04 -0.04 1.87 1.98 3kasA1 LYS 385 HB3 0.03 -0.02 0.20 -0.04 1.79 1.96 3kasA1 LYS 385 HG2 -0.10 -0.06 -0.25 -0.04 1.46 1.01 3kasA1 LYS 385 HG3 -0.46 0.06 -0.06 -0.04 1.46 0.96 3kasA1 LYS 385 HD2 -0.03 -0.00 -0.07 -0.04 1.69 1.54 3kasA1 LYS 385 HD3 0.05 0.02 -0.05 -0.04 1.68 1.65 3kasA1 LYS 385 HE2 0.08 -0.01 0.02 -0.04 2.99 3.04 3kasA1 LYS 385 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.94 3kasA1 ILE 386 H -0.07 0.56 0.23 -0.55 8.25 8.42 3kasA1 ILE 386 HA 0.02 0.09 0.90 -0.75 4.18 4.43 3kasA1 ILE 386 HB 0.08 -0.14 -0.05 -0.04 1.89 1.73 3kasA1 ILE 386 HG12 0.07 0.21 0.01 -0.04 1.49 1.74 3kasA1 ILE 386 HG13 0.14 0.03 -0.22 -0.04 1.21 1.13 3kasA1 ILE 386 HG23 0.03 -0.01 -0.24 -0.04 0.93 0.67 3kasA1 ILE 386 HD13 0.06 -0.01 -0.23 -0.04 0.88 0.66 3kasA1 LEU 387 H 0.03 0.10 0.11 -0.55 8.37 8.07 3kasA1 LEU 387 HA 0.04 0.28 0.94 -0.75 4.35 4.86 3kasA1 LEU 387 HB2 -0.01 -0.06 0.06 -0.04 1.64 1.58 3kasA1 LEU 387 HB3 -0.02 0.07 -0.16 -0.04 1.64 1.49 3kasA1 LEU 387 HG -0.02 -0.03 -0.37 -0.04 1.64 1.18 3kasA1 LEU 387 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.80 3kasA1 LEU 387 HD23 -0.01 0.04 -0.07 -0.04 0.89 0.81 3kasA1 ASN 388 H 0.14 0.75 0.21 -0.55 8.53 9.09 3kasA1 ASN 388 HA -0.11 0.26 1.04 -0.75 4.76 5.20 3kasA1 ASN 388 HB2 0.29 0.07 0.19 -0.04 2.88 3.39 3kasA1 ASN 388 HB3 -0.33 0.03 -0.04 -0.04 2.79 2.41 3kasA1 ASN 388 HD21 0.37 0.10 -0.05 -0.04 7.03 7.40 3kasA1 ASN 388 HD22 0.65 0.06 -0.06 -0.04 7.74 8.35 3kasA1 ILE 389 H -0.39 0.48 0.27 -0.55 8.25 8.05 3kasA1 ILE 389 HA -0.26 0.25 1.04 -0.75 4.18 4.45 3kasA1 ILE 389 HB -0.32 -0.10 0.18 -0.04 1.89 1.61 3kasA1 ILE 389 HG12 -0.17 -0.04 -0.07 -0.04 1.49 1.18 3kasA1 ILE 389 HG13 -0.19 0.19 0.05 -0.04 1.21 1.21 3kasA1 ILE 389 HG23 -0.23 0.01 -0.20 -0.04 0.93 0.48 3kasA1 ILE 389 HD13 -0.10 0.02 -0.22 -0.04 0.88 0.54 3kasA1 PHE 390 H -0.39 0.61 0.35 -0.55 8.34 8.36 3kasA1 PHE 390 HA -0.52 0.37 1.16 -0.75 4.62 4.88 3kasA1 PHE 390 HB2 -2.79 -0.03 -0.01 -0.04 3.15 0.29 3kasA1 PHE 390 HB3 -2.38 0.07 -0.13 -0.04 3.06 0.58 3kasA1 PHE 390 HD2 -0.75 0.08 -0.24 -0.04 7.28 6.33 3kasA1 PHE 390 HE2 -0.60 -0.02 -0.17 -0.04 7.38 6.55 3kasA1 PHE 390 HZ -1.24 -0.03 -0.16 -0.04 7.32 5.85 3kasA1 GLY 391 H -0.16 0.64 0.45 -0.55 8.43 8.82 3kasA1 GLY 391 HA2 0.03 0.26 0.98 -0.51 4.01 4.77 3kasA1 GLY 391 HA3 -0.43 -0.02 0.39 -0.51 4.01 3.44 3kasA1 VAL 392 H 0.18 0.38 0.23 -0.55 8.24 8.48 3kasA1 VAL 392 HA 0.13 0.30 1.05 -0.75 4.13 4.86 3kasA1 VAL 392 HB 0.41 -0.01 -0.18 -0.04 2.12 2.30 3kasA1 VAL 392 HG13 0.21 0.06 -0.00 -0.04 0.97 1.20 3kasA1 VAL 392 HG23 0.08 -0.00 -0.30 -0.04 0.95 0.68 3kasA1 ILE 393 H 0.11 0.69 0.30 -0.55 8.25 8.80 3kasA1 ILE 393 HA 0.11 0.01 1.01 -0.75 4.18 4.56 3kasA1 ILE 393 HB 0.12 -0.04 0.23 -0.04 1.89 2.15 3kasA1 ILE 393 HG12 0.18 0.04 0.00 -0.04 1.49 1.67 3kasA1 ILE 393 HG13 0.34 -0.10 -0.10 -0.04 1.21 1.31 3kasA1 ILE 393 HG23 0.13 0.06 -0.06 -0.04 0.93 1.01 3kasA1 ILE 393 HD13 0.34 0.03 -0.15 -0.04 0.88 1.06 3kasA1 LYS 394 H 0.04 0.10 0.08 -0.55 8.42 8.09 3kasA1 LYS 394 HA 0.07 -0.03 0.30 -0.75 4.32 3.91 3kasA1 LYS 394 HB2 -0.05 -0.01 0.09 -0.04 1.87 1.86 3kasA1 LYS 394 HB3 -0.04 0.15 -0.02 -0.04 1.79 1.84 3kasA1 LYS 394 HG2 0.02 0.01 -0.04 -0.04 1.46 1.41 3kasA1 LYS 394 HG3 0.02 -0.07 -0.05 -0.04 1.46 1.32 3kasA1 LYS 394 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.62 3kasA1 LYS 394 HD3 -0.03 0.03 -0.03 -0.04 1.68 1.60 3kasA1 LYS 394 HE2 -0.03 -0.01 -0.09 -0.04 2.99 2.82 3kasA1 LYS 394 HE3 -0.01 0.00 -0.11 -0.04 2.99 2.83 3kasA1 GLY 395 H 0.09 -0.00 0.10 -0.55 8.43 8.07 3kasA1 GLY 395 HA2 0.21 0.28 0.11 -0.51 4.01 4.10 3kasA1 GLY 395 HA3 0.12 -0.04 -0.19 -0.51 4.01 3.40 3kasA1 PHE 396 H 0.37 0.67 0.27 -0.55 8.34 9.10 3kasA1 PHE 396 HA -0.02 0.09 0.53 -0.75 4.62 4.47 3kasA1 PHE 396 HB2 -0.03 0.08 -0.02 -0.04 3.15 3.14 3kasA1 PHE 396 HB3 -0.02 -0.09 0.05 -0.04 3.06 2.96 3kasA1 PHE 396 HD2 -0.04 0.04 -0.00 -0.04 7.28 7.23 3kasA1 PHE 396 HE2 -0.06 -0.01 -0.00 -0.04 7.38 7.27 3kasA1 PHE 396 HZ -0.03 0.03 0.02 -0.04 7.32 7.30 3kasA1 VAL 397 H 0.11 0.43 0.16 -0.55 8.24 8.39 3kasA1 VAL 397 HA 0.04 0.19 1.06 -0.75 4.13 4.67 3kasA1 VAL 397 HB 0.02 -0.03 0.16 -0.04 2.12 2.22 3kasA1 VAL 397 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.86 3kasA1 VAL 397 HG23 0.04 0.01 -0.08 -0.04 0.95 0.88 3kasA1 GLU 398 H 0.01 0.43 0.04 -0.55 8.60 8.54 3kasA1 GLU 398 HA -0.11 0.19 0.89 -0.75 4.29 4.52 3kasA1 GLU 398 HB2 -0.16 -0.01 0.20 -0.04 2.09 2.08 3kasA1 GLU 398 HB3 -0.43 0.00 0.09 -0.04 1.99 1.61 3kasA1 GLU 398 HG2 -0.16 0.02 -0.08 -0.04 2.34 2.08 3kasA1 GLU 398 HG3 -0.07 -0.13 -0.30 -0.04 2.34 1.80 3kasA1 PRO 399 HA 0.10 -0.05 0.61 -0.51 4.44 4.58 3kasA1 PRO 399 HB2 0.03 -0.01 -0.06 -0.04 2.28 2.21 3kasA1 PRO 399 HB3 0.03 -0.01 0.11 -0.04 2.02 2.10 3kasA1 PRO 399 HG2 -0.02 -0.01 -0.03 -0.04 2.03 1.93 3kasA1 PRO 399 HG3 -0.01 0.46 -0.15 -0.04 2.03 2.29 3kasA1 PRO 399 HD2 -0.04 0.01 0.08 -0.04 3.68 3.69 3kasA1 PRO 399 HD3 -0.02 0.32 -0.57 -0.04 3.65 3.35 3kasA1 ASP 400 H -0.04 0.12 -0.18 -0.55 8.40 7.76 3kasA1 ASP 400 HA 0.13 0.07 0.41 -0.75 4.63 4.49 3kasA1 ASP 400 HB2 0.02 0.02 0.12 -0.04 2.71 2.83 3kasA1 ASP 400 HB3 -0.00 -0.04 0.06 -0.04 2.70 2.68 3kasA1 HIS 401 H 0.05 0.22 -0.63 -0.55 8.41 7.51 3kasA1 HIS 401 HA -0.37 0.34 1.00 -0.75 4.63 4.84 3kasA1 HIS 401 HB2 0.07 0.00 0.11 -0.04 3.26 3.40 3kasA1 HIS 401 HB3 0.25 0.00 0.01 -0.04 3.20 3.42 3kasA1 HIS 401 HD2 -0.15 0.18 -0.54 -0.04 6.97 6.41 3kasA1 HIS 401 HE1 -0.08 -0.05 -0.03 -0.04 7.75 7.54 3kasA1 TYR 402 H -0.30 0.72 0.29 -0.55 8.29 8.45 3kasA1 TYR 402 HA 0.10 0.36 1.10 -0.75 4.56 5.36 3kasA1 TYR 402 HB2 0.01 -0.10 -0.32 -0.04 3.06 2.61 3kasA1 TYR 402 HB3 0.05 -0.02 -0.21 -0.04 2.98 2.75 3kasA1 TYR 402 HD2 0.12 0.04 -0.30 -0.04 7.15 6.97 3kasA1 TYR 402 HE2 0.05 -0.03 -0.14 -0.04 6.85 6.69 3kasA1 VAL 403 H -0.06 0.63 0.29 -0.55 8.24 8.55 3kasA1 VAL 403 HA -0.54 0.10 0.90 -0.75 4.13 3.84 3kasA1 VAL 403 HB -0.11 -0.06 0.08 -0.04 2.12 1.99 3kasA1 VAL 403 HG13 -0.07 -0.02 -0.16 -0.04 0.97 0.67 3kasA1 VAL 403 HG23 0.03 0.05 -0.05 -0.04 0.95 0.93 3kasA1 VAL 404 H -0.02 0.80 0.34 -0.55 8.24 8.80 3kasA1 VAL 404 HA -0.01 0.24 1.06 -0.75 4.13 4.66 3kasA1 VAL 404 HB 0.35 -0.05 0.13 -0.04 2.12 2.51 3kasA1 VAL 404 HG13 0.34 -0.02 -0.22 -0.04 0.97 1.03 3kasA1 VAL 404 HG23 0.37 0.02 -0.20 -0.04 0.95 1.10 3kasA1 VAL 405 H -0.15 0.85 0.39 -0.55 8.24 8.79 3kasA1 VAL 405 HA -0.17 0.22 1.07 -0.75 4.13 4.49 3kasA1 VAL 405 HB -0.09 -0.02 0.20 -0.04 2.12 2.17 3kasA1 VAL 405 HG13 0.10 -0.01 -0.07 -0.04 0.97 0.94 3kasA1 VAL 405 HG23 -0.14 0.02 -0.17 -0.04 0.95 0.63 3kasA1 GLY 406 H -0.16 0.56 0.36 -0.55 8.43 8.64 3kasA1 GLY 406 HA2 -0.16 0.30 1.19 -0.51 4.01 4.84 3kasA1 GLY 406 HA3 0.32 -0.06 0.32 -0.51 4.01 4.08 3kasA1 ALA 407 H -0.18 0.72 0.44 -0.55 8.40 8.83 3kasA1 ALA 407 HA 0.18 -0.08 0.62 -0.75 4.34 4.30 3kasA1 ALA 407 HB3 0.04 0.04 -0.15 -0.04 1.41 1.30 3kasA1 GLN 408 H 0.18 0.10 0.20 -0.55 8.47 8.40 3kasA1 GLN 408 HA 0.28 0.01 0.72 -0.75 4.36 4.61 3kasA1 GLN 408 HB2 0.21 -0.06 0.16 -0.04 2.15 2.42 3kasA1 GLN 408 HB3 0.14 0.12 0.27 -0.04 2.02 2.51 3kasA1 GLN 408 HG2 0.12 0.23 -0.21 -0.04 2.40 2.50 3kasA1 GLN 408 HG3 0.17 -0.32 0.08 -0.04 2.39 2.28 3kasA1 GLN 408 HE21 0.12 -0.09 -0.03 -0.04 6.97 6.92 3kasA1 GLN 408 HE22 0.12 0.87 0.11 -0.04 7.69 8.75 3kasA1 ARG 409 H 0.12 0.55 0.42 -0.55 8.46 9.00 3kasA1 ARG 409 HA 0.02 0.21 0.76 -0.75 4.34 4.58 3kasA1 ARG 409 HB2 -0.03 -0.01 0.03 -0.04 1.90 1.85 3kasA1 ARG 409 HB3 0.02 0.08 0.12 -0.04 1.80 1.98 3kasA1 ARG 409 HG2 -0.01 -0.03 -0.07 -0.04 1.67 1.52 3kasA1 ARG 409 HG3 -0.05 0.02 0.06 -0.04 1.67 1.67 3kasA1 ARG 409 HD2 -0.05 -0.02 -0.12 -0.04 3.22 2.98 3kasA1 ARG 409 HD3 -0.10 0.03 -0.15 -0.04 3.22 2.96 3kasA1 ASP 410 H 0.11 -0.16 0.17 -0.55 8.40 7.97 3kasA1 ASP 410 HA 0.07 0.41 0.74 -0.75 4.63 5.10 3kasA1 ASP 410 HB2 0.13 0.12 0.15 -0.04 2.71 3.06 3kasA1 ASP 410 HB3 0.11 -0.05 0.21 -0.04 2.70 2.93 3kasA1 ALA 411 H 0.06 0.72 0.15 -0.55 8.40 8.79 3kasA1 ALA 411 HA 0.10 -0.06 0.37 -0.75 4.34 3.99 3kasA1 ALA 411 HB3 0.09 0.05 -0.18 -0.04 1.41 1.33 3kasA1 TRP 412 H 0.16 0.06 0.08 -0.55 7.97 7.73 3kasA1 TRP 412 HA -0.24 0.05 0.47 -0.75 4.62 4.15 3kasA1 TRP 412 HB2 -0.91 -0.02 0.12 -0.04 3.23 2.37 3kasA1 TRP 412 HB3 -0.16 -0.09 0.12 -0.04 3.23 3.05 3kasA1 TRP 412 HD1 -0.43 -0.03 0.05 -0.04 7.22 6.78 3kasA1 TRP 412 HE1 0.16 0.06 0.02 -0.04 10.20 10.40 3kasA1 TRP 412 HE3 0.07 -0.12 -0.31 -0.04 7.59 7.19 3kasA1 TRP 412 HZ2 0.13 0.27 -0.07 -0.04 7.44 7.74 3kasA1 TRP 412 HZ3 0.12 -0.10 -0.04 -0.04 7.13 7.08 3kasA1 TRP 412 HH2 0.11 -0.04 -0.24 -0.04 7.19 6.97 3kasA1 GLY 413 H 0.20 -0.10 -0.12 -0.55 8.43 7.87 3kasA1 GLY 413 HA2 -0.43 0.23 0.74 -0.51 4.01 4.04 3kasA1 GLY 413 HA3 -0.09 0.04 0.34 -0.51 4.01 3.79 3kasA1 PRO 414 HA -0.00 0.70 0.71 -0.51 4.44 5.33 3kasA1 PRO 414 HB2 0.05 0.10 0.07 -0.04 2.28 2.46 3kasA1 PRO 414 HB3 0.02 0.06 0.12 -0.04 2.02 2.17 3kasA1 PRO 414 HG2 0.02 0.02 -0.17 -0.04 2.03 1.86 3kasA1 PRO 414 HG3 -0.02 0.09 0.05 -0.04 2.03 2.11 3kasA1 PRO 414 HD2 0.06 -0.01 0.30 -0.04 3.68 3.99 3kasA1 PRO 414 HD3 -0.06 0.08 0.29 -0.04 3.65 3.92 3kasA1 GLY 415 H 0.10 0.08 0.08 -0.55 8.43 8.14 3kasA1 GLY 415 HA2 0.13 -0.16 0.38 -0.51 4.01 3.84 3kasA1 GLY 415 HA3 0.09 0.08 0.22 -0.51 4.01 3.90 3kasA1 ALA 416 H 0.09 0.66 -0.10 -0.55 8.40 8.50 3kasA1 ALA 416 HA 0.07 0.20 0.45 -0.75 4.34 4.30 3kasA1 ALA 416 HB3 0.10 -0.01 -0.24 -0.04 1.41 1.22 3kasA1 ALA 417 H 0.08 0.08 -0.09 -0.55 8.40 7.92 3kasA1 ALA 417 HA -0.06 0.14 0.55 -0.75 4.34 4.22 3kasA1 ALA 417 HB3 -0.23 0.03 0.07 -0.04 1.41 1.25 3kasA1 LYS 418 H 0.08 -0.06 -0.21 -0.55 8.42 7.68 3kasA1 LYS 418 HA 0.05 0.09 0.37 -0.75 4.32 4.08 3kasA1 LYS 418 HB2 0.12 -0.08 0.16 -0.04 1.87 2.03 3kasA1 LYS 418 HB3 0.11 -0.07 0.13 -0.04 1.79 1.92 3kasA1 LYS 418 HG2 0.10 0.17 -0.16 -0.04 1.46 1.52 3kasA1 LYS 418 HG3 0.09 0.02 0.10 -0.04 1.46 1.63 3kasA1 LYS 418 HD2 0.15 -0.14 0.12 -0.04 1.69 1.78 3kasA1 LYS 418 HD3 0.13 -0.01 0.07 -0.04 1.68 1.83 3kasA1 LYS 418 HE2 0.08 0.07 0.05 -0.04 2.99 3.16 3kasA1 LYS 418 HE3 0.11 -0.07 0.08 -0.04 2.99 3.08 3kasA1 SER 419 H 0.05 0.19 -0.43 -0.55 8.46 7.72 3kasA1 SER 419 HA 0.06 0.16 0.95 -0.75 4.49 4.91 3kasA1 SER 419 HB2 0.07 -0.11 -0.38 -0.04 3.95 3.49 3kasA1 SER 419 HB3 0.05 0.22 -0.02 -0.04 3.93 4.14 3kasA1 GLY 420 H 0.04 0.38 0.30 -0.55 8.43 8.61 3kasA1 GLY 420 HA2 0.02 0.09 0.42 -0.51 4.01 4.03 3kasA1 GLY 420 HA3 0.04 0.04 0.45 -0.51 4.01 4.02 3kasA1 VAL 421 H 0.02 0.55 0.16 -0.55 8.24 8.42 3kasA1 VAL 421 HA 0.04 0.01 0.41 -0.75 4.13 3.83 3kasA1 VAL 421 HB -0.02 -0.01 0.22 -0.04 2.12 2.27 3kasA1 VAL 421 HG13 -0.03 -0.00 -0.07 -0.04 0.97 0.83 3kasA1 VAL 421 HG23 -0.02 0.05 0.08 -0.04 0.95 1.02 3kasA1 GLY 422 H 0.01 0.08 -0.16 -0.55 8.43 7.82 3kasA1 GLY 422 HA2 0.01 0.16 0.41 -0.51 4.01 4.08 3kasA1 GLY 422 HA3 0.03 -0.03 0.26 -0.51 4.01 3.75 3kasA1 THR 423 H 0.03 0.64 -0.14 -0.55 8.28 8.26 3kasA1 THR 423 HA 0.02 -0.03 0.34 -0.75 4.39 3.97 3kasA1 THR 423 HB -0.00 0.06 0.13 -0.04 4.32 4.47 3kasA1 THR 423 HG23 -0.04 -0.02 -0.05 -0.04 1.22 1.07 3kasA1 ALA 424 H 0.05 0.74 -0.08 -0.55 8.40 8.57 3kasA1 ALA 424 HA 0.08 0.01 0.43 -0.75 4.34 4.10 3kasA1 ALA 424 HB3 0.11 0.00 0.07 -0.04 1.41 1.55 3kasA1 LEU 425 H 0.09 0.67 0.01 -0.55 8.37 8.59 3kasA1 LEU 425 HA 0.23 -0.01 0.41 -0.75 4.35 4.21 3kasA1 LEU 425 HB2 0.07 0.12 0.10 -0.04 1.64 1.88 3kasA1 LEU 425 HB3 0.09 -0.02 -0.02 -0.04 1.64 1.65 3kasA1 LEU 425 HG 0.01 0.12 0.04 -0.04 1.64 1.77 3kasA1 LEU 425 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.82 3kasA1 LEU 425 HD23 -0.16 -0.03 -0.02 -0.04 0.89 0.64 3kasA1 LEU 426 H 0.09 0.60 -0.23 -0.55 8.37 8.28 3kasA1 LEU 426 HA 0.16 0.01 0.34 -0.75 4.35 4.11 3kasA1 LEU 426 HB2 0.07 0.02 0.02 -0.04 1.64 1.71 3kasA1 LEU 426 HB3 0.08 0.13 0.10 -0.04 1.64 1.91 3kasA1 LEU 426 HG 0.25 -0.00 -0.18 -0.04 1.64 1.66 3kasA1 LEU 426 HD13 0.16 -0.04 -0.11 -0.04 0.93 0.89 3kasA1 LEU 426 HD23 0.01 -0.03 -0.25 -0.04 0.89 0.58 3kasA1 LEU 427 H 0.10 0.58 -0.15 -0.55 8.37 8.35 3kasA1 LEU 427 HA 0.26 0.02 0.35 -0.75 4.35 4.23 3kasA1 LEU 427 HB2 0.10 0.11 0.20 -0.04 1.64 2.00 3kasA1 LEU 427 HB3 0.17 -0.05 -0.03 -0.04 1.64 1.70 3kasA1 LEU 427 HG 0.03 0.08 0.04 -0.04 1.64 1.75 3kasA1 LEU 427 HD13 0.11 -0.03 -0.06 -0.04 0.93 0.91 3kasA1 LEU 427 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 3kasA1 LYS 428 H 0.08 0.60 -0.05 -0.55 8.42 8.49 3kasA1 LYS 428 HA -0.16 0.03 0.43 -0.75 4.32 3.87 3kasA1 LYS 428 HB2 0.24 0.03 0.07 -0.04 1.87 2.17 3kasA1 LYS 428 HB3 -0.15 -0.02 -0.03 -0.04 1.79 1.55 3kasA1 LYS 428 HG2 0.02 0.14 0.05 -0.04 1.46 1.64 3kasA1 LYS 428 HG3 -0.21 -0.10 -0.10 -0.04 1.46 1.01 3kasA1 LYS 428 HD2 -0.34 0.02 -0.08 -0.04 1.69 1.25 3kasA1 LYS 428 HD3 -0.30 0.01 -0.02 -0.04 1.68 1.34 3kasA1 LYS 428 HE2 -0.07 0.04 -0.16 -0.04 2.99 2.76 3kasA1 LYS 428 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.86 3kasA1 LEU 429 H 0.06 0.72 -0.12 -0.55 8.37 8.49 3kasA1 LEU 429 HA -0.03 0.01 0.46 -0.75 4.35 4.03 3kasA1 LEU 429 HB2 0.21 0.14 0.13 -0.04 1.64 2.08 3kasA1 LEU 429 HB3 0.46 -0.04 -0.04 -0.04 1.64 1.98 3kasA1 LEU 429 HG 0.16 0.01 0.06 -0.04 1.64 1.83 3kasA1 LEU 429 HD13 0.23 -0.02 -0.11 -0.04 0.93 0.98 3kasA1 LEU 429 HD23 0.13 0.01 0.01 -0.04 0.89 0.99 3kasA1 ALA 430 H -0.27 0.56 -0.19 -0.55 8.40 7.94 3kasA1 ALA 430 HA -1.35 -0.01 0.29 -0.75 4.34 2.52 3kasA1 ALA 430 HB3 -0.66 0.02 0.05 -0.04 1.41 0.78 3kasA1 GLN 431 H -0.67 0.52 -0.17 -0.55 8.47 7.60 3kasA1 GLN 431 HA -1.10 0.05 0.47 -0.75 4.36 3.03 3kasA1 GLN 431 HB2 -1.54 0.05 0.12 -0.04 2.15 0.74 3kasA1 GLN 431 HB3 -0.51 0.04 0.16 -0.04 2.02 1.66 3kasA1 GLN 431 HG2 -0.31 -0.01 -0.18 -0.04 2.40 1.85 3kasA1 GLN 431 HG3 -0.52 0.02 0.01 -0.04 2.39 1.86 3kasA1 GLN 431 HE21 0.04 -0.05 -0.03 -0.04 6.97 6.89 3kasA1 GLN 431 HE22 0.07 0.04 -0.04 -0.04 7.69 7.73 3kasA1 MET 432 H -0.30 0.70 -0.06 -0.55 8.47 8.26 3kasA1 MET 432 HA -0.20 -0.02 0.35 -0.75 4.52 3.90 3kasA1 MET 432 HB2 -0.35 0.08 0.18 -0.04 2.15 2.02 3kasA1 MET 432 HB3 -0.36 -0.06 -0.03 -0.04 2.03 1.54 3kasA1 MET 432 HG2 -0.19 -0.04 -0.04 -0.04 2.63 2.32 3kasA1 MET 432 HG3 -0.21 0.11 0.04 -0.04 2.56 2.46 3kasA1 MET 432 HE3 -0.05 0.03 -0.19 -0.04 2.10 1.85 3kasA1 PHE 433 H -0.09 0.69 -0.06 -0.55 8.34 8.32 3kasA1 PHE 433 HA 0.15 -0.05 0.33 -0.75 4.62 4.29 3kasA1 PHE 433 HB2 0.24 0.10 0.06 -0.04 3.15 3.50 3kasA1 PHE 433 HB3 0.31 -0.00 -0.03 -0.04 3.06 3.29 3kasA1 PHE 433 HD2 0.33 0.02 -0.08 -0.04 7.28 7.51 3kasA1 PHE 433 HE2 0.06 -0.04 -0.08 -0.04 7.38 7.28 3kasA1 PHE 433 HZ 0.09 0.06 0.07 -0.04 7.32 7.49 3kasA1 SER 434 H 0.02 0.55 -0.23 -0.55 8.46 8.25 3kasA1 SER 434 HA 0.14 -0.00 0.53 -0.75 4.49 4.40 3kasA1 SER 434 HB2 -0.01 0.08 0.13 -0.04 3.95 4.11 3kasA1 SER 434 HB3 -0.00 0.03 0.13 -0.04 3.93 4.04 3kasA1 ASP 435 H -0.03 0.60 -0.05 -0.55 8.40 8.37 3kasA1 ASP 435 HA 0.03 0.03 0.52 -0.75 4.63 4.46 3kasA1 ASP 435 HB2 -0.06 0.17 0.20 -0.04 2.71 2.97 3kasA1 ASP 435 HB3 -0.02 -0.10 -0.02 -0.04 2.70 2.52 3kasA1 MET 436 H 0.09 0.56 -0.10 -0.55 8.47 8.46 3kasA1 MET 436 HA 0.07 -0.06 0.46 -0.75 4.52 4.25 3kasA1 MET 436 HB2 0.24 0.12 0.10 -0.04 2.15 2.56 3kasA1 MET 436 HB3 0.26 -0.06 -0.05 -0.04 2.03 2.14 3kasA1 MET 436 HG2 -0.03 -0.06 -0.03 -0.04 2.63 2.47 3kasA1 MET 436 HG3 -0.06 0.05 -0.07 -0.04 2.56 2.45 3kasA1 MET 436 HE3 -0.40 0.01 -0.20 -0.04 2.10 1.46 3kasA1 VAL 437 H 0.22 0.51 -0.20 -0.55 8.24 8.22 3kasA1 VAL 437 HA 0.15 0.26 0.55 -0.75 4.13 4.33 3kasA1 VAL 437 HB 0.15 0.07 0.18 -0.04 2.12 2.48 3kasA1 VAL 437 HG13 0.22 0.03 -0.04 -0.04 0.97 1.14 3kasA1 VAL 437 HG23 0.11 0.06 0.02 -0.04 0.95 1.10 3kasA1 LEU 438 H 0.11 0.46 -0.05 -0.55 8.37 8.34 3kasA1 LEU 438 HA 0.09 0.10 0.41 -0.75 4.35 4.20 3kasA1 LEU 438 HB2 0.06 -0.01 0.14 -0.04 1.64 1.79 3kasA1 LEU 438 HB3 0.06 -0.07 0.07 -0.04 1.64 1.65 3kasA1 LEU 438 HG 0.09 0.13 0.16 -0.04 1.64 1.99 3kasA1 LEU 438 HD13 0.07 0.01 0.04 -0.04 0.93 1.02 3kasA1 LEU 438 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.89 3kasA1 LYS 439 H 0.06 0.59 0.08 -0.55 8.42 8.60 3kasA1 LYS 439 HA 0.04 0.16 0.91 -0.75 4.32 4.68 3kasA1 LYS 439 HB2 0.02 0.11 0.17 -0.04 1.87 2.14 3kasA1 LYS 439 HB3 0.02 -0.08 0.00 -0.04 1.79 1.69 3kasA1 LYS 439 HG2 0.02 -0.00 -0.01 -0.04 1.46 1.43 3kasA1 LYS 439 HG3 0.03 0.01 0.02 -0.04 1.46 1.47 3kasA1 LYS 439 HD2 0.00 -0.00 0.02 -0.04 1.69 1.66 3kasA1 LYS 439 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.60 3kasA1 LYS 439 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 3kasA1 LYS 439 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 3kasA1 ASP 440 H 0.07 0.26 0.06 -0.55 8.40 8.23 3kasA1 ASP 440 HA 0.03 0.13 0.35 -0.75 4.63 4.39 3kasA1 ASP 440 HB2 0.05 0.02 0.14 -0.04 2.71 2.87 3kasA1 ASP 440 HB3 0.01 -0.07 0.12 -0.04 2.70 2.73 3kasA1 GLY 441 H 0.09 0.27 -0.33 -0.55 8.43 7.91 3kasA1 GLY 441 HA2 0.06 0.10 0.21 -0.51 4.01 3.87 3kasA1 GLY 441 HA3 0.05 0.01 0.31 -0.51 4.01 3.88 3kasA1 PHE 442 H 0.22 0.29 -0.27 -0.55 8.34 8.02 3kasA1 PHE 442 HA -0.01 -0.10 0.45 -0.75 4.62 4.20 3kasA1 PHE 442 HB2 0.05 -0.07 -0.07 -0.04 3.15 3.01 3kasA1 PHE 442 HB3 0.07 0.00 -0.44 -0.04 3.06 2.65 3kasA1 PHE 442 HD2 0.15 -0.04 -0.07 -0.04 7.28 7.28 3kasA1 PHE 442 HE2 0.14 0.01 -0.14 -0.04 7.38 7.34 3kasA1 PHE 442 HZ 0.08 0.04 -0.08 -0.04 7.32 7.32 3kasA1 GLN 443 H -0.02 0.02 0.06 -0.55 8.47 7.98 3kasA1 GLN 443 HA -1.43 0.22 0.79 -0.75 4.36 3.18 3kasA1 GLN 443 HB2 -0.37 -0.09 0.21 -0.04 2.15 1.86 3kasA1 GLN 443 HB3 -1.21 -0.02 0.08 -0.04 2.02 0.83 3kasA1 GLN 443 HG2 -0.58 0.00 -0.09 -0.04 2.40 1.70 3kasA1 GLN 443 HG3 -0.26 0.27 -0.50 -0.04 2.39 1.85 3kasA1 GLN 443 HE21 -0.01 0.04 0.02 -0.04 6.97 6.99 3kasA1 GLN 443 HE22 -0.03 0.23 0.05 -0.04 7.69 7.90 3kasA1 PRO 444 HA -0.11 0.11 0.45 -0.51 4.44 4.39 3kasA1 PRO 444 HB2 -0.02 0.12 -0.06 -0.04 2.28 2.29 3kasA1 PRO 444 HB3 -0.08 0.01 0.07 -0.04 2.02 1.98 3kasA1 PRO 444 HG2 -0.20 0.07 -0.05 -0.04 2.03 1.81 3kasA1 PRO 444 HG3 -1.03 -0.05 -0.04 -0.04 2.03 0.88 3kasA1 PRO 444 HD2 -0.39 0.19 0.06 -0.04 3.68 3.50 3kasA1 PRO 444 HD3 -1.39 0.07 -0.38 -0.04 3.65 1.91 3kasA1 SER 445 H 0.04 0.91 0.47 -0.55 8.46 9.34 3kasA1 SER 445 HA 0.05 -0.05 0.61 -0.75 4.49 4.34 3kasA1 SER 445 HB2 0.03 0.09 0.14 -0.04 3.95 4.17 3kasA1 SER 445 HB3 0.01 -0.13 0.04 -0.04 3.93 3.81 3kasA1 ARG 446 H 0.12 0.15 0.11 -0.55 8.46 8.28 3kasA1 ARG 446 HA 0.13 0.30 0.86 -0.75 4.34 4.88 3kasA1 ARG 446 HB2 0.37 -0.05 -0.02 -0.04 1.90 2.16 3kasA1 ARG 446 HB3 0.38 0.26 0.06 -0.04 1.80 2.46 3kasA1 ARG 446 HG2 0.11 0.00 -0.03 -0.04 1.67 1.71 3kasA1 ARG 446 HG3 0.05 -0.18 -0.24 -0.04 1.67 1.27 3kasA1 ARG 446 HD2 0.06 -0.04 0.09 -0.04 3.22 3.29 3kasA1 ARG 446 HD3 -0.25 0.01 -0.04 -0.04 3.22 2.89 3kasA1 SER 447 H 0.23 0.69 0.44 -0.55 8.46 9.27 3kasA1 SER 447 HA 0.12 0.24 0.48 -0.75 4.49 4.58 3kasA1 SER 447 HB2 0.39 0.06 0.04 -0.04 3.95 4.39 3kasA1 SER 447 HB3 0.14 -0.05 -0.04 -0.04 3.93 3.94 3kasA1 ILE 448 H 0.03 0.55 0.31 -0.55 8.25 8.59 3kasA1 ILE 448 HA -0.12 0.24 1.00 -0.75 4.18 4.54 3kasA1 ILE 448 HB -0.17 -0.11 0.17 -0.04 1.89 1.74 3kasA1 ILE 448 HG12 -0.11 0.02 -0.07 -0.04 1.49 1.29 3kasA1 ILE 448 HG13 -0.03 0.10 -0.15 -0.04 1.21 1.09 3kasA1 ILE 448 HG23 -0.65 -0.02 -0.12 -0.04 0.93 0.10 3kasA1 ILE 448 HD13 -0.17 -0.02 -0.05 -0.04 0.88 0.60 3kasA1 ILE 449 H -0.18 0.68 0.32 -0.55 8.25 8.52 3kasA1 ILE 449 HA -0.08 0.29 1.17 -0.75 4.18 4.80 3kasA1 ILE 449 HB -0.01 -0.09 0.07 -0.04 1.89 1.82 3kasA1 ILE 449 HG12 -0.02 0.03 -0.22 -0.04 1.49 1.25 3kasA1 ILE 449 HG13 -0.05 0.01 -0.27 -0.04 1.21 0.86 3kasA1 ILE 449 HG23 0.11 0.00 -0.16 -0.04 0.93 0.84 3kasA1 ILE 449 HD13 -0.46 -0.00 -0.18 -0.04 0.88 0.20 3kasA1 PHE 450 H -0.01 0.67 0.35 -0.55 8.34 8.79 3kasA1 PHE 450 HA -0.11 0.29 1.09 -0.75 4.62 5.14 3kasA1 PHE 450 HB2 -0.50 -0.08 0.14 -0.04 3.15 2.67 3kasA1 PHE 450 HB3 -0.10 -0.01 0.03 -0.04 3.06 2.94 3kasA1 PHE 450 HD2 -0.12 -0.01 -0.09 -0.04 7.28 7.02 3kasA1 PHE 450 HE2 0.08 -0.00 -0.18 -0.04 7.38 7.24 3kasA1 PHE 450 HZ 0.15 0.03 -0.16 -0.04 7.32 7.31 3kasA1 ALA 451 H -0.19 0.66 0.42 -0.55 8.40 8.73 3kasA1 ALA 451 HA -0.96 0.34 1.06 -0.75 4.34 4.02 3kasA1 ALA 451 HB3 -1.36 -0.03 -0.11 -0.04 1.41 -0.13 3kasA1 SER 452 H -0.67 0.89 0.33 -0.55 8.46 8.46 3kasA1 SER 452 HA -0.33 0.17 1.05 -0.75 4.49 4.63 3kasA1 SER 452 HB2 -0.24 0.04 0.07 -0.04 3.95 3.78 3kasA1 SER 452 HB3 -0.32 -0.05 0.29 -0.04 3.93 3.80 3kasA1 TRP 453 H -0.11 0.67 0.34 -0.55 7.97 8.32 3kasA1 TRP 453 HA -0.10 0.18 0.63 -0.75 4.62 4.57 3kasA1 TRP 453 HB2 0.04 -0.14 0.01 -0.04 3.23 3.10 3kasA1 TRP 453 HB3 0.04 -0.09 -0.01 -0.04 3.23 3.14 3kasA1 TRP 453 HD1 0.13 -0.14 -0.29 -0.04 7.22 6.87 3kasA1 TRP 453 HE1 0.34 0.01 -0.13 -0.04 10.20 10.39 3kasA1 TRP 453 HE3 -0.07 -0.05 -0.23 -0.04 7.59 7.20 3kasA1 TRP 453 HZ2 0.30 0.05 -0.15 -0.04 7.44 7.60 3kasA1 TRP 453 HZ3 -0.03 0.08 -0.16 -0.04 7.13 6.98 3kasA1 TRP 453 HH2 -0.33 0.10 -0.13 -0.04 7.19 6.78 3kasA1 SER 454 H 0.27 0.22 0.15 -0.55 8.46 8.55 3kasA1 SER 454 HA 0.14 0.08 1.00 -0.75 4.49 4.97 3kasA1 SER 454 HB2 0.08 0.30 0.06 -0.04 3.95 4.35 3kasA1 SER 454 HB3 0.11 0.03 -0.02 -0.04 3.93 4.02 3kasA1 ALA 455 H 0.16 0.19 0.19 -0.55 8.40 8.39 3kasA1 ALA 455 HA 0.32 0.03 0.34 -0.75 4.34 4.28 3kasA1 ALA 455 HB3 0.11 0.09 -0.01 -0.04 1.41 1.55 3kasA1 GLY 456 H 0.19 0.12 -0.33 -0.55 8.43 7.86 3kasA1 GLY 456 HA2 0.12 0.01 0.58 -0.51 4.01 4.21 3kasA1 GLY 456 HA3 0.16 0.14 0.28 -0.51 4.01 4.08 3kasA1 ASP 457 H 0.20 0.03 -0.19 -0.55 8.40 7.89 3kasA1 ASP 457 HA 0.14 0.15 0.28 -0.75 4.63 4.44 3kasA1 ASP 457 HB2 0.11 -0.09 -0.02 -0.04 2.71 2.67 3kasA1 ASP 457 HB3 -0.07 0.09 -0.11 -0.04 2.70 2.58 3kasA1 PHE 458 H 0.32 0.04 -0.72 -0.55 8.34 7.43 3kasA1 PHE 458 HA 0.00 0.16 0.67 -0.75 4.62 4.70 3kasA1 PHE 458 HB2 0.08 -0.01 -0.02 -0.04 3.15 3.16 3kasA1 PHE 458 HB3 0.12 0.15 0.10 -0.04 3.06 3.39 3kasA1 PHE 458 HD2 -0.11 -0.09 -0.00 -0.04 7.28 7.04 3kasA1 PHE 458 HE2 0.08 0.02 0.07 -0.04 7.38 7.51 3kasA1 PHE 458 HZ 0.19 0.10 0.01 -0.04 7.32 7.57 3kasA1 GLY 459 H 0.12 0.26 -0.29 -0.55 8.43 7.97 3kasA1 GLY 459 HA2 0.19 0.06 0.31 -0.51 4.01 4.06 3kasA1 GLY 459 HA3 -0.05 0.35 0.94 -0.51 4.01 4.74 3kasA1 SER 460 H 0.10 0.39 0.27 -0.55 8.46 8.67 3kasA1 SER 460 HA 0.01 -0.13 0.36 -0.75 4.49 3.98 3kasA1 SER 460 HB2 -0.00 0.18 -0.02 -0.04 3.95 4.07 3kasA1 SER 460 HB3 -0.08 -0.07 0.13 -0.04 3.93 3.87 3kasA1 VAL 461 H 0.08 0.33 -0.36 -0.55 8.24 7.74 3kasA1 VAL 461 HA -0.02 0.06 0.26 -0.75 4.13 3.67 3kasA1 VAL 461 HB 0.08 -0.08 0.03 -0.04 2.12 2.10 3kasA1 VAL 461 HG13 -0.01 -0.01 -0.28 -0.04 0.97 0.63 3kasA1 VAL 461 HG23 0.11 0.02 -0.35 -0.04 0.95 0.68 3kasA1 GLY 462 H 0.05 0.25 -0.13 -0.55 8.43 8.06 3kasA1 GLY 462 HA2 0.04 0.07 0.29 -0.51 4.01 3.91 3kasA1 GLY 462 HA3 0.14 -0.01 0.28 -0.51 4.01 3.91 3kasA1 ALA 463 H -0.38 -0.01 -0.35 -0.55 8.40 7.11 3kasA1 ALA 463 HA -1.56 0.06 0.28 -0.75 4.34 2.37 3kasA1 ALA 463 HB3 -1.05 0.02 0.01 -0.04 1.41 0.35 3kasA1 THR 464 H -0.22 0.57 -0.12 -0.55 8.28 7.96 3kasA1 THR 464 HA -0.23 0.03 0.34 -0.75 4.39 3.78 3kasA1 THR 464 HB -0.12 -0.01 0.11 -0.04 4.32 4.25 3kasA1 THR 464 HG23 -0.26 0.03 -0.25 -0.04 1.22 0.70 3kasA1 GLU 465 H -0.15 0.58 -0.13 -0.55 8.60 8.36 3kasA1 GLU 465 HA -0.14 0.06 0.34 -0.75 4.29 3.79 3kasA1 GLU 465 HB2 -0.51 0.06 0.07 -0.04 2.09 1.67 3kasA1 GLU 465 HB3 -0.97 0.01 -0.08 -0.04 1.99 0.91 3kasA1 GLU 465 HG2 -0.14 0.11 -0.02 -0.04 2.34 2.24 3kasA1 GLU 465 HG3 -0.20 -0.08 -0.13 -0.04 2.34 1.89 3kasA1 TRP 466 H 0.17 0.37 -0.22 -0.55 7.97 7.75 3kasA1 TRP 466 HA 0.29 0.06 0.45 -0.75 4.62 4.66 3kasA1 TRP 466 HB2 0.51 -0.03 0.03 -0.04 3.23 3.69 3kasA1 TRP 466 HB3 0.26 0.07 0.08 -0.04 3.23 3.60 3kasA1 TRP 466 HD1 0.48 -0.01 -0.05 -0.04 7.22 7.59 3kasA1 TRP 466 HE1 0.22 0.02 -0.12 -0.04 10.20 10.28 3kasA1 TRP 466 HE3 0.29 0.04 -0.12 -0.04 7.59 7.76 3kasA1 TRP 466 HZ2 0.02 0.03 -0.14 -0.04 7.44 7.30 3kasA1 TRP 466 HZ3 0.56 -0.02 -0.13 -0.04 7.13 7.50 3kasA1 TRP 466 HH2 0.30 0.02 -0.13 -0.04 7.19 7.34 3kasA1 LEU 467 H 0.14 0.57 -0.06 -0.55 8.37 8.47 3kasA1 LEU 467 HA -0.23 -0.01 0.32 -0.75 4.35 3.67 3kasA1 LEU 467 HB2 -0.15 0.08 0.08 -0.04 1.64 1.61 3kasA1 LEU 467 HB3 0.04 0.03 -0.14 -0.04 1.64 1.53 3kasA1 LEU 467 HG -0.36 0.11 -0.04 -0.04 1.64 1.31 3kasA1 LEU 467 HD13 -0.53 -0.02 -0.30 -0.04 0.93 0.04 3kasA1 LEU 467 HD23 -0.69 -0.00 -0.08 -0.04 0.89 0.07 3kasA1 GLU 468 H -0.05 0.45 -0.50 -0.55 8.60 7.95 3kasA1 GLU 468 HA 0.14 0.03 0.30 -0.75 4.29 4.01 3kasA1 GLU 468 HB2 -0.06 0.11 0.11 -0.04 2.09 2.20 3kasA1 GLU 468 HB3 -0.02 -0.04 0.01 -0.04 1.99 1.90 3kasA1 GLU 468 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.29 3kasA1 GLU 468 HG3 -0.28 -0.01 -0.06 -0.04 2.34 1.96 3kasA1 GLY 469 H -0.16 0.44 -0.24 -0.55 8.43 7.92 3kasA1 GLY 469 HA2 -0.23 0.03 0.57 -0.51 4.01 3.87 3kasA1 GLY 469 HA3 -0.53 0.02 0.31 -0.51 4.01 3.29 3kasA1 TYR 470 H -0.15 0.51 -0.44 -0.55 8.29 7.66 3kasA1 TYR 470 HA -0.09 0.16 0.87 -0.75 4.56 4.74 3kasA1 TYR 470 HB2 -0.26 0.08 0.11 -0.04 3.06 2.96 3kasA1 TYR 470 HB3 -0.13 -0.14 0.10 -0.04 2.98 2.76 3kasA1 TYR 470 HD2 -0.47 0.06 -0.09 -0.04 7.15 6.60 3kasA1 TYR 470 HE2 -0.43 -0.02 -0.09 -0.04 6.85 6.27 3kasA1 LEU 471 H -0.02 0.32 -0.25 -0.55 8.37 7.88 3kasA1 LEU 471 HA -0.04 0.10 0.34 -0.75 4.35 4.00 3kasA1 LEU 471 HB2 0.01 0.09 0.14 -0.04 1.64 1.84 3kasA1 LEU 471 HB3 -0.02 -0.12 0.13 -0.04 1.64 1.58 3kasA1 LEU 471 HG -0.07 0.04 -0.25 -0.04 1.64 1.32 3kasA1 LEU 471 HD13 -0.30 0.02 0.03 -0.04 0.93 0.63 3kasA1 LEU 471 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 3kasA1 SER 472 H -0.01 0.03 -0.11 -0.55 8.46 7.82 3kasA1 SER 472 HA 0.06 0.31 0.82 -0.75 4.49 4.92 3kasA1 SER 472 HB2 0.01 0.03 0.12 -0.04 3.95 4.07 3kasA1 SER 472 HB3 0.05 0.03 0.01 -0.04 3.93 3.97 3kasA1 SER 473 H 0.02 0.09 -0.21 -0.55 8.46 7.81 3kasA1 SER 473 HA -0.13 0.25 0.89 -0.75 4.49 4.75 3kasA1 SER 473 HB2 -0.04 0.02 0.06 -0.04 3.95 3.95 3kasA1 SER 473 HB3 -0.01 -0.04 -0.01 -0.04 3.93 3.83 3kasA1 LEU 474 H 0.03 0.60 0.06 -0.55 8.37 8.51 3kasA1 LEU 474 HA -0.12 -0.01 0.30 -0.75 4.35 3.76 3kasA1 LEU 474 HB2 -0.04 0.04 0.15 -0.04 1.64 1.76 3kasA1 LEU 474 HB3 0.03 0.14 0.06 -0.04 1.64 1.83 3kasA1 LEU 474 HG 0.10 -0.00 -0.08 -0.04 1.64 1.62 3kasA1 LEU 474 HD13 -0.20 -0.02 0.03 -0.04 0.93 0.70 3kasA1 LEU 474 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.69 3kasA1 HIS 475 H 0.11 0.20 -0.37 -0.55 8.41 7.82 3kasA1 HIS 475 HA 0.02 0.14 0.29 -0.75 4.63 4.32 3kasA1 HIS 475 HB2 0.01 0.09 0.17 -0.04 3.26 3.49 3kasA1 HIS 475 HB3 0.04 0.21 0.08 -0.04 3.20 3.48 3kasA1 HIS 475 HD2 -0.52 -0.07 -0.27 -0.04 6.97 6.06 3kasA1 HIS 475 HE1 -0.49 -0.05 -0.03 -0.04 7.75 7.13 3kasA1 LEU 476 H -0.40 0.39 -0.61 -0.55 8.37 7.20 3kasA1 LEU 476 HA -0.39 0.17 0.74 -0.75 4.35 4.11 3kasA1 LEU 476 HB2 -0.28 0.08 0.05 -0.04 1.64 1.45 3kasA1 LEU 476 HB3 -0.26 -0.07 0.12 -0.04 1.64 1.39 3kasA1 LEU 476 HG -1.03 -0.00 -0.07 -0.04 1.64 0.50 3kasA1 LEU 476 HD13 -0.23 -0.03 0.04 -0.04 0.93 0.68 3kasA1 LEU 476 HD23 -0.37 0.01 -0.04 -0.04 0.89 0.44 3kasA1 LYS 477 H -0.19 0.46 -0.08 -0.55 8.42 8.05 3kasA1 LYS 477 HA -0.35 0.25 1.05 -0.75 4.32 4.51 3kasA1 LYS 477 HB2 -0.12 -0.07 0.14 -0.04 1.87 1.77 3kasA1 LYS 477 HB3 -0.66 0.03 0.06 -0.04 1.79 1.19 3kasA1 LYS 477 HG2 -0.11 0.07 -0.05 -0.04 1.46 1.33 3kasA1 LYS 477 HG3 -0.16 -0.07 -0.40 -0.04 1.46 0.78 3kasA1 LYS 477 HD2 -0.15 -0.04 -0.07 -0.04 1.69 1.39 3kasA1 LYS 477 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.53 3kasA1 LYS 477 HE2 -0.04 -0.01 -0.07 -0.04 2.99 2.83 3kasA1 LYS 477 HE3 -0.09 0.07 -0.10 -0.04 2.99 2.83 3kasA1 ALA 478 H -0.01 0.49 0.24 -0.55 8.40 8.57 3kasA1 ALA 478 HA -0.00 0.23 0.89 -0.75 4.34 4.71 3kasA1 ALA 478 HB3 0.34 -0.03 0.01 -0.04 1.41 1.69 3kasA1 PHE 479 H -0.47 0.49 0.29 -0.55 8.34 8.09 3kasA1 PHE 479 HA 0.06 0.30 0.89 -0.75 4.62 5.10 3kasA1 PHE 479 HB2 0.03 -0.09 0.09 -0.04 3.15 3.14 3kasA1 PHE 479 HB3 -0.06 0.08 -0.04 -0.04 3.06 3.00 3kasA1 PHE 479 HD2 -0.01 -0.00 -0.17 -0.04 7.28 7.06 3kasA1 PHE 479 HE2 0.07 -0.04 -0.28 -0.04 7.38 7.09 3kasA1 PHE 479 HZ 0.07 0.02 -0.24 -0.04 7.32 7.13 3kasA1 THR 480 H -0.26 0.22 0.09 -0.55 8.28 7.79 3kasA1 THR 480 HA 0.11 0.29 0.41 -0.75 4.39 4.45 3kasA1 THR 480 HB -0.05 -0.06 -0.10 -0.04 4.32 4.07 3kasA1 THR 480 HG23 0.01 -0.04 -0.30 -0.04 1.22 0.85 3kasA1 TYR 481 H 0.13 0.69 0.27 -0.55 8.29 8.84 3kasA1 TYR 481 HA -0.13 0.33 1.02 -0.75 4.56 5.04 3kasA1 TYR 481 HB2 -0.54 0.04 -0.04 -0.04 3.06 2.47 3kasA1 TYR 481 HB3 -0.27 -0.02 0.08 -0.04 2.98 2.73 3kasA1 TYR 481 HD2 -0.27 -0.01 -0.12 -0.04 7.15 6.71 3kasA1 TYR 481 HE2 0.17 -0.12 -0.30 -0.04 6.85 6.56 3kasA1 ILE 482 H -0.40 0.89 0.37 -0.55 8.25 8.56 3kasA1 ILE 482 HA -0.13 0.18 1.10 -0.75 4.18 4.58 3kasA1 ILE 482 HB -0.05 -0.04 0.19 -0.04 1.89 1.94 3kasA1 ILE 482 HG12 0.13 0.00 -0.12 -0.04 1.49 1.47 3kasA1 ILE 482 HG13 -0.02 -0.04 -0.32 -0.04 1.21 0.79 3kasA1 ILE 482 HG23 0.28 -0.00 -0.12 -0.04 0.93 1.05 3kasA1 ILE 482 HD13 0.19 0.01 -0.14 -0.04 0.88 0.90 3kasA1 ASN 483 H -0.19 0.64 0.35 -0.55 8.53 8.79 3kasA1 ASN 483 HA -0.23 0.13 0.89 -0.75 4.76 4.80 3kasA1 ASN 483 HB2 0.14 -0.01 0.03 -0.04 2.88 2.99 3kasA1 ASN 483 HB3 0.00 0.04 0.21 -0.04 2.79 3.00 3kasA1 ASN 483 HD21 0.33 -0.10 0.02 -0.04 7.03 7.23 3kasA1 ASN 483 HD22 0.54 0.15 -0.04 -0.04 7.74 8.35 3kasA1 LEU 484 H 0.02 0.47 0.42 -0.55 8.37 8.73 3kasA1 LEU 484 HA -0.20 0.26 0.91 -0.75 4.35 4.57 3kasA1 LEU 484 HB2 0.03 0.04 0.12 -0.04 1.64 1.79 3kasA1 LEU 484 HB3 -0.00 -0.09 0.20 -0.04 1.64 1.71 3kasA1 LEU 484 HG 0.03 0.07 -0.17 -0.04 1.64 1.53 3kasA1 LEU 484 HD13 0.11 -0.01 -0.21 -0.04 0.93 0.78 3kasA1 LEU 484 HD23 0.10 0.01 -0.10 -0.04 0.89 0.87 3kasA1 ASP 485 H 0.00 0.03 0.02 -0.55 8.40 7.91 3kasA1 ASP 485 HA 0.01 0.01 0.62 -0.75 4.63 4.52 3kasA1 ASP 485 HB2 0.05 -0.03 0.18 -0.04 2.71 2.87 3kasA1 ASP 485 HB3 0.05 0.11 0.11 -0.04 2.70 2.93 3kasA1 LYS 486 H -0.02 0.15 0.26 -0.55 8.42 8.26 3kasA1 LYS 486 HA -0.05 0.08 0.36 -0.75 4.32 3.95 3kasA1 LYS 486 HB2 -0.04 0.16 -0.03 -0.04 1.87 1.92 3kasA1 LYS 486 HB3 -0.03 -0.04 0.07 -0.04 1.79 1.74 3kasA1 LYS 486 HG2 0.01 0.09 0.05 -0.04 1.46 1.57 3kasA1 LYS 486 HG3 0.01 -0.08 -0.27 -0.04 1.46 1.08 3kasA1 LYS 486 HD2 0.03 -0.05 -0.04 -0.04 1.69 1.59 3kasA1 LYS 486 HD3 0.04 -0.04 0.01 -0.04 1.68 1.65 3kasA1 LYS 486 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 3kasA1 LYS 486 HE3 -0.00 0.05 -0.07 -0.04 2.99 2.93 3kasA1 ALA 487 H -0.09 0.14 -0.19 -0.55 8.40 7.71 3kasA1 ALA 487 HA -0.19 0.32 0.61 -0.75 4.34 4.33 3kasA1 ALA 487 HB3 -0.16 -0.01 0.03 -0.04 1.41 1.24 3kasA1 VAL 488 H -0.05 0.02 -0.25 -0.55 8.24 7.42 3kasA1 VAL 488 HA 0.08 0.22 1.07 -0.75 4.13 4.74 3kasA1 VAL 488 HB -0.05 -0.09 0.13 -0.04 2.12 2.06 3kasA1 VAL 488 HG13 -0.06 0.01 -0.12 -0.04 0.97 0.76 3kasA1 VAL 488 HG23 -0.03 0.01 -0.22 -0.04 0.95 0.67 3kasA1 LEU 489 H 0.04 0.59 0.30 -0.55 8.37 8.75 3kasA1 LEU 489 HA -0.29 0.08 0.90 -0.75 4.35 4.28 3kasA1 LEU 489 HB2 0.01 0.15 0.04 -0.04 1.64 1.80 3kasA1 LEU 489 HB3 0.03 -0.10 0.12 -0.04 1.64 1.65 3kasA1 LEU 489 HG -0.07 0.14 -0.35 -0.04 1.64 1.31 3kasA1 LEU 489 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.86 3kasA1 LEU 489 HD23 -0.31 0.01 0.03 -0.04 0.89 0.58 3kasA1 GLY 490 H 0.07 0.29 0.12 -0.55 8.43 8.36 3kasA1 GLY 490 HA2 0.09 0.16 0.35 -0.51 4.01 4.10 3kasA1 GLY 490 HA3 0.10 -0.09 0.21 -0.51 4.01 3.72 3kasA1 THR 491 H 0.11 -0.05 0.10 -0.55 8.28 7.88 3kasA1 THR 491 HA 0.09 0.21 0.89 -0.75 4.39 4.83 3kasA1 THR 491 HB 0.07 -0.01 -0.04 -0.04 4.32 4.30 3kasA1 THR 491 HG23 0.12 0.01 -0.19 -0.04 1.22 1.12 3kasA1 SER 492 H 0.12 -0.12 0.15 -0.55 8.46 8.06 3kasA1 SER 492 HA 0.13 0.08 0.30 -0.75 4.49 4.24 3kasA1 SER 492 HB2 0.07 0.03 0.26 -0.04 3.95 4.27 3kasA1 SER 492 HB3 0.06 0.04 0.10 -0.04 3.93 4.08 3kasA1 ASN 493 H 0.16 0.39 0.13 -0.55 8.53 8.66 3kasA1 ASN 493 HA 0.14 0.26 0.99 -0.75 4.76 5.40 3kasA1 ASN 493 HB2 0.05 -0.04 -0.20 -0.04 2.88 2.65 3kasA1 ASN 493 HB3 0.04 0.04 -0.09 -0.04 2.79 2.74 3kasA1 ASN 493 HD21 0.02 -0.04 -0.18 -0.04 7.03 6.79 3kasA1 ASN 493 HD22 0.02 0.07 -0.43 -0.04 7.74 7.35 3kasA1 PHE 494 H 0.13 0.25 0.15 -0.55 8.34 8.31 3kasA1 PHE 494 HA -0.33 0.35 0.95 -0.75 4.62 4.84 3kasA1 PHE 494 HB2 -0.38 0.00 0.03 -0.04 3.15 2.76 3kasA1 PHE 494 HB3 -0.14 -0.00 0.17 -0.04 3.06 3.05 3kasA1 PHE 494 HD2 -0.86 -0.02 -0.11 -0.04 7.28 6.25 3kasA1 PHE 494 HE2 -0.27 -0.03 -0.14 -0.04 7.38 6.90 3kasA1 PHE 494 HZ -0.38 -0.03 -0.11 -0.04 7.32 6.76 3kasA1 LYS 495 H -0.45 0.64 0.25 -0.55 8.42 8.30 3kasA1 LYS 495 HA -0.22 0.19 0.91 -0.75 4.32 4.44 3kasA1 LYS 495 HB2 -0.16 -0.02 -0.04 -0.04 1.87 1.61 3kasA1 LYS 495 HB3 -0.14 0.01 -0.15 -0.04 1.79 1.47 3kasA1 LYS 495 HG2 -0.06 -0.01 -0.12 -0.04 1.46 1.23 3kasA1 LYS 495 HG3 -0.06 0.05 -0.01 -0.04 1.46 1.39 3kasA1 LYS 495 HD2 -0.08 0.19 -0.42 -0.04 1.69 1.35 3kasA1 LYS 495 HD3 -0.04 -0.10 -0.34 -0.04 1.68 1.16 3kasA1 LYS 495 HE2 -0.02 -0.01 -0.11 -0.04 2.99 2.81 3kasA1 LYS 495 HE3 -0.01 0.06 -0.03 -0.04 2.99 2.96 3kasA1 VAL 496 H -0.12 0.28 0.20 -0.55 8.24 8.04 3kasA1 VAL 496 HA -0.09 0.25 1.00 -0.75 4.13 4.53 3kasA1 VAL 496 HB -0.02 -0.04 -0.02 -0.04 2.12 2.01 3kasA1 VAL 496 HG13 0.14 -0.00 -0.25 -0.04 0.97 0.81 3kasA1 VAL 496 HG23 -0.27 0.00 -0.23 -0.04 0.95 0.41 3kasA1 SER 497 H 0.03 0.81 0.38 -0.55 8.46 9.13 3kasA1 SER 497 HA 0.00 0.25 0.72 -0.75 4.49 4.71 3kasA1 SER 497 HB2 -0.01 -0.17 0.02 -0.04 3.95 3.75 3kasA1 SER 497 HB3 -0.04 -0.03 -0.05 -0.04 3.93 3.76 3kasA1 ALA 498 H -0.03 0.36 0.14 -0.55 8.40 8.32 3kasA1 ALA 498 HA -0.03 0.15 0.72 -0.75 4.34 4.43 3kasA1 ALA 498 HB3 0.13 0.01 -0.05 -0.04 1.41 1.46 3kasA1 SER 499 H -0.09 0.38 0.32 -0.55 8.46 8.53 3kasA1 SER 499 HA -0.38 0.16 0.65 -0.75 4.49 4.17 3kasA1 SER 499 HB2 0.01 0.08 0.21 -0.04 3.95 4.21 3kasA1 SER 499 HB3 -0.01 0.01 0.19 -0.04 3.93 4.07 3kasA1 PRO 500 HA -2.33 0.10 0.51 -0.51 4.44 2.21 3kasA1 PRO 500 HB2 -0.92 0.01 -0.07 -0.04 2.28 1.26 3kasA1 PRO 500 HB3 -0.74 0.05 0.05 -0.04 2.02 1.34 3kasA1 PRO 500 HG2 -0.18 0.05 0.04 -0.04 2.03 1.90 3kasA1 PRO 500 HG3 -0.26 0.13 0.07 -0.04 2.03 1.92 3kasA1 PRO 500 HD2 0.02 0.10 0.21 -0.04 3.68 3.97 3kasA1 PRO 500 HD3 -0.38 0.25 0.25 -0.04 3.65 3.72 3kasA1 LEU 501 H -0.21 0.13 -0.38 -0.55 8.37 7.36 3kasA1 LEU 501 HA -0.09 0.18 0.30 -0.75 4.35 3.98 3kasA1 LEU 501 HB2 0.07 0.01 -0.02 -0.04 1.64 1.66 3kasA1 LEU 501 HB3 0.09 0.03 0.01 -0.04 1.64 1.72 3kasA1 LEU 501 HG 0.29 -0.05 -0.03 -0.04 1.64 1.81 3kasA1 LEU 501 HD13 0.30 0.04 -0.00 -0.04 0.93 1.22 3kasA1 LEU 501 HD23 0.26 0.03 -0.22 -0.04 0.89 0.92 3kasA1 LEU 502 H -0.11 0.41 -0.59 -0.55 8.37 7.54 3kasA1 LEU 502 HA -0.01 0.27 0.92 -0.75 4.35 4.78 3kasA1 LEU 502 HB2 0.02 0.12 -0.06 -0.04 1.64 1.68 3kasA1 LEU 502 HB3 -0.11 -0.05 0.06 -0.04 1.64 1.50 3kasA1 LEU 502 HG 0.01 -0.11 -0.26 -0.04 1.64 1.24 3kasA1 LEU 502 HD13 -0.03 0.02 -0.25 -0.04 0.93 0.64 3kasA1 LEU 502 HD23 -0.04 0.06 -0.09 -0.04 0.89 0.79 3kasA1 TYR 503 H 0.03 0.48 -0.18 -0.55 8.29 8.07 3kasA1 TYR 503 HA 0.36 0.08 0.33 -0.75 4.56 4.57 3kasA1 TYR 503 HB2 -0.02 0.09 0.16 -0.04 3.06 3.24 3kasA1 TYR 503 HB3 0.02 -0.03 0.01 -0.04 2.98 2.94 3kasA1 TYR 503 HD2 -0.08 -0.06 -0.08 -0.04 7.15 6.89 3kasA1 TYR 503 HE2 -0.13 0.07 -0.14 -0.04 6.85 6.60 3kasA1 THR 504 H 0.12 0.16 -0.21 -0.55 8.28 7.80 3kasA1 THR 504 HA 0.16 0.07 0.37 -0.75 4.39 4.24 3kasA1 THR 504 HB -0.01 0.04 0.01 -0.04 4.32 4.33 3kasA1 THR 504 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.07 3kasA1 LEU 505 H 0.02 0.16 -0.19 -0.55 8.37 7.81 3kasA1 LEU 505 HA -0.01 0.04 0.39 -0.75 4.35 4.01 3kasA1 LEU 505 HB2 -0.05 0.12 0.13 -0.04 1.64 1.80 3kasA1 LEU 505 HB3 -0.11 0.06 0.12 -0.04 1.64 1.68 3kasA1 LEU 505 HG -0.24 -0.02 -0.26 -0.04 1.64 1.08 3kasA1 LEU 505 HD13 0.06 -0.01 0.00 -0.04 0.93 0.95 3kasA1 LEU 505 HD23 -0.12 0.01 -0.01 -0.04 0.89 0.74 3kasA1 ILE 506 H 0.06 0.62 -0.24 -0.55 8.25 8.14 3kasA1 ILE 506 HA 0.23 0.02 0.35 -0.75 4.18 4.03 3kasA1 ILE 506 HB 0.26 0.09 0.10 -0.04 1.89 2.30 3kasA1 ILE 506 HG12 -0.01 -0.04 -0.07 -0.04 1.49 1.33 3kasA1 ILE 506 HG13 -0.16 0.09 0.00 -0.04 1.21 1.11 3kasA1 ILE 506 HG23 -0.17 -0.02 -0.19 -0.04 0.93 0.51 3kasA1 ILE 506 HD13 0.20 -0.04 -0.24 -0.04 0.88 0.76 3kasA1 GLU 507 H 0.16 0.57 -0.18 -0.55 8.60 8.60 3kasA1 GLU 507 HA -0.24 -0.01 0.39 -0.75 4.29 3.67 3kasA1 GLU 507 HB2 0.54 0.04 0.10 -0.04 2.09 2.72 3kasA1 GLU 507 HB3 0.14 0.09 0.17 -0.04 1.99 2.35 3kasA1 GLU 507 HG2 -0.16 0.01 -0.23 -0.04 2.34 1.91 3kasA1 GLU 507 HG3 0.19 -0.06 -0.03 -0.04 2.34 2.41 3kasA1 LYS 508 H -0.01 0.69 0.00 -0.55 8.42 8.55 3kasA1 LYS 508 HA -0.13 0.01 0.37 -0.75 4.32 3.81 3kasA1 LYS 508 HB2 -0.04 0.09 0.07 -0.04 1.87 1.94 3kasA1 LYS 508 HB3 -0.07 -0.03 0.01 -0.04 1.79 1.66 3kasA1 LYS 508 HG2 -0.09 -0.04 0.01 -0.04 1.46 1.30 3kasA1 LYS 508 HG3 -0.04 0.12 0.05 -0.04 1.46 1.54 3kasA1 LYS 508 HD2 -0.11 0.01 -0.07 -0.04 1.69 1.48 3kasA1 LYS 508 HD3 -0.12 -0.01 -0.03 -0.04 1.68 1.48 3kasA1 LYS 508 HE2 -0.06 -0.04 -0.09 -0.04 2.99 2.76 3kasA1 LYS 508 HE3 -0.10 0.00 -0.06 -0.04 2.99 2.79 3kasA1 THR 509 H 0.04 0.45 -0.48 -0.55 8.28 7.74 3kasA1 THR 509 HA 0.06 0.04 0.38 -0.75 4.39 4.12 3kasA1 THR 509 HB 0.23 0.09 0.10 -0.04 4.32 4.70 3kasA1 THR 509 HG23 -0.21 -0.01 -0.08 -0.04 1.22 0.88 3kasA1 MET 510 H -0.09 0.59 -0.06 -0.55 8.47 8.36 3kasA1 MET 510 HA -0.18 0.03 0.51 -0.75 4.52 4.12 3kasA1 MET 510 HB2 -0.12 0.09 0.04 -0.04 2.15 2.12 3kasA1 MET 510 HB3 -0.13 -0.14 -0.12 -0.04 2.03 1.60 3kasA1 MET 510 HG2 -0.28 -0.06 -0.03 -0.04 2.63 2.21 3kasA1 MET 510 HG3 -0.20 0.51 0.09 -0.04 2.56 2.92 3kasA1 MET 510 HE3 -0.77 -0.03 -0.08 -0.04 2.10 1.17 3kasA1 GLN 511 H -0.15 0.37 -0.56 -0.55 8.47 7.59 3kasA1 GLN 511 HA -0.18 -0.00 0.45 -0.75 4.36 3.88 3kasA1 GLN 511 HB2 -0.25 0.14 0.12 -0.04 2.15 2.11 3kasA1 GLN 511 HB3 -0.34 -0.04 0.05 -0.04 2.02 1.65 3kasA1 GLN 511 HG2 -0.61 -0.03 -0.00 -0.04 2.40 1.72 3kasA1 GLN 511 HG3 -0.79 0.01 -0.05 -0.04 2.39 1.52 3kasA1 GLN 511 HE21 -0.39 -0.03 -0.07 -0.04 6.97 6.44 3kasA1 GLN 511 HE22 -1.13 -0.02 -0.07 -0.04 7.69 6.42 3kasA1 ASN 512 H -0.08 0.30 -0.39 -0.55 8.53 7.81 3kasA1 ASN 512 HA -0.26 0.17 0.64 -0.75 4.76 4.56 3kasA1 ASN 512 HB2 0.02 -0.05 0.17 -0.04 2.88 2.97 3kasA1 ASN 512 HB3 -0.14 0.02 -0.09 -0.04 2.79 2.53 3kasA1 ASN 512 HD21 0.26 -0.05 -0.06 -0.04 7.03 7.14 3kasA1 ASN 512 HD22 0.07 -0.05 -0.06 -0.04 7.74 7.66 3kasA1 VAL 513 H 0.04 0.22 -0.02 -0.55 8.24 7.93 3kasA1 VAL 513 HA 0.04 0.17 0.89 -0.75 4.13 4.48 3kasA1 VAL 513 HB -0.14 -0.01 0.09 -0.04 2.12 2.02 3kasA1 VAL 513 HG13 -0.10 -0.01 -0.12 -0.04 0.97 0.71 3kasA1 VAL 513 HG23 -0.09 0.00 -0.12 -0.04 0.95 0.70 3kasA1 LYS 514 H -0.02 0.16 0.04 -0.55 8.42 8.04 3kasA1 LYS 514 HA -0.05 0.16 0.59 -0.75 4.32 4.27 3kasA1 LYS 514 HB2 -0.10 -0.04 -0.04 -0.04 1.87 1.64 3kasA1 LYS 514 HB3 -0.13 0.06 -0.22 -0.04 1.79 1.45 3kasA1 LYS 514 HG2 -0.65 0.04 -0.38 -0.04 1.46 0.43 3kasA1 LYS 514 HG3 -0.30 -0.06 -0.30 -0.04 1.46 0.76 3kasA1 LYS 514 HD2 -0.21 0.03 -0.05 -0.04 1.69 1.42 3kasA1 LYS 514 HD3 -0.41 -0.01 -0.06 -0.04 1.68 1.16 3kasA1 LYS 514 HE2 -0.08 0.01 -0.07 -0.04 2.99 2.81 3kasA1 LYS 514 HE3 -0.09 -0.03 -0.05 -0.04 2.99 2.77 3kasA1 HIS 515 H 0.07 0.84 0.13 -0.55 8.41 8.90 3kasA1 HIS 515 HA 0.06 0.13 0.56 -0.75 4.63 4.63 3kasA1 HIS 515 HB2 0.02 0.18 0.04 -0.04 3.26 3.46 3kasA1 HIS 515 HB3 -0.02 -0.25 0.14 -0.04 3.20 3.02 3kasA1 HIS 515 HD2 0.15 0.04 -0.03 -0.04 6.97 7.08 3kasA1 HIS 515 HE1 0.03 0.00 0.07 -0.04 7.75 7.80 3kasA1 PRO 516 HA -0.14 0.15 0.19 -0.51 4.44 4.13 3kasA1 PRO 516 HB2 -0.27 -0.03 -0.12 -0.04 2.28 1.82 3kasA1 PRO 516 HB3 -0.28 0.05 -0.25 -0.04 2.02 1.50 3kasA1 PRO 516 HG2 -0.91 -0.00 0.11 -0.04 2.03 1.20 3kasA1 PRO 516 HG3 -0.65 0.11 0.15 -0.04 2.03 1.59 3kasA1 PRO 516 HD2 -1.26 0.06 0.19 -0.04 3.68 2.63 3kasA1 PRO 516 HD3 -0.46 0.20 0.29 -0.04 3.65 3.64 3kasA1 VAL 517 H 0.25 0.01 -0.20 -0.55 8.24 7.75 3kasA1 VAL 517 HA 0.03 0.19 0.78 -0.75 4.13 4.38 3kasA1 VAL 517 HB 0.32 -0.02 0.09 -0.04 2.12 2.47 3kasA1 VAL 517 HG13 0.04 0.01 -0.14 -0.04 0.97 0.84 3kasA1 VAL 517 HG23 0.05 -0.02 -0.05 -0.04 0.95 0.89 3kasA1 THR 518 H 0.54 -0.06 -0.08 -0.55 8.28 8.13 3kasA1 THR 518 HA -0.05 0.10 0.26 -0.75 4.39 3.94 3kasA1 THR 518 HB -0.68 -0.04 0.13 -0.04 4.32 3.68 3kasA1 THR 518 HG23 -0.10 0.05 -0.07 -0.04 1.22 1.06 3kasA1 GLY 519 H 0.06 0.41 -0.11 -0.55 8.43 8.24 3kasA1 GLY 519 HA2 -0.07 0.07 0.24 -0.51 4.01 3.73 3kasA1 GLY 519 HA3 -0.07 0.14 0.62 -0.51 4.01 4.19 3kasA1 GLN 520 H -0.06 -0.03 -0.40 -0.55 8.47 7.43 3kasA1 GLN 520 HA -0.18 0.13 0.59 -0.75 4.36 4.15 3kasA1 GLN 520 HB2 -0.03 0.01 -0.06 -0.04 2.15 2.03 3kasA1 GLN 520 HB3 -0.01 0.04 0.07 -0.04 2.02 2.08 3kasA1 GLN 520 HG2 -0.07 0.03 -0.15 -0.04 2.40 2.17 3kasA1 GLN 520 HG3 -0.06 -0.02 -0.03 -0.04 2.39 2.24 3kasA1 GLN 520 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.86 3kasA1 GLN 520 HE22 -0.06 0.03 -0.13 -0.04 7.69 7.49 3kasA1 PHE 521 H -0.04 0.11 0.11 -0.55 8.34 7.96 3kasA1 PHE 521 HA -0.01 0.14 0.49 -0.75 4.62 4.49 3kasA1 PHE 521 HB2 0.04 -0.01 0.12 -0.04 3.15 3.26 3kasA1 PHE 521 HB3 0.01 0.13 0.09 -0.04 3.06 3.26 3kasA1 PHE 521 HD2 -0.00 -0.04 -0.23 -0.04 7.28 6.97 3kasA1 PHE 521 HE2 -0.01 -0.02 -0.07 -0.04 7.38 7.24 3kasA1 PHE 521 HZ -0.01 -0.05 -0.01 -0.04 7.32 7.21 3kasA1 LEU 522 H 0.09 0.74 0.35 -0.55 8.37 9.02 3kasA1 LEU 522 HA 0.03 -0.03 0.34 -0.75 4.35 3.93 3kasA1 LEU 522 HB2 -0.21 0.03 0.19 -0.04 1.64 1.61 3kasA1 LEU 522 HB3 -0.36 -0.09 0.04 -0.04 1.64 1.20 3kasA1 LEU 522 HG -0.12 0.21 -0.18 -0.04 1.64 1.51 3kasA1 LEU 522 HD13 -0.94 -0.02 -0.08 -0.04 0.93 -0.15 3kasA1 LEU 522 HD23 -0.04 -0.02 -0.10 -0.04 0.89 0.69 3kasA1 TYR 523 H 0.17 0.36 -0.39 -0.55 8.29 7.87 3kasA1 TYR 523 HA -0.12 -0.05 0.44 -0.75 4.56 4.08 3kasA1 TYR 523 HB2 -0.14 -0.03 -0.33 -0.04 3.06 2.51 3kasA1 TYR 523 HB3 -0.06 0.06 -0.05 -0.04 2.98 2.89 3kasA1 TYR 523 HD2 -0.15 0.03 -0.12 -0.04 7.15 6.86 3kasA1 TYR 523 HE2 0.13 -0.01 -0.12 -0.04 6.85 6.81 3kasA1 GLN 524 H -0.28 -0.03 0.26 -0.55 8.47 7.87 3kasA1 GLN 524 HA -0.09 0.21 0.84 -0.75 4.36 4.57 3kasA1 GLN 524 HB2 -0.03 0.15 -0.21 -0.04 2.15 2.03 3kasA1 GLN 524 HB3 -0.05 -0.05 -0.02 -0.04 2.02 1.86 3kasA1 GLN 524 HG2 -0.01 -0.03 -0.03 -0.04 2.40 2.29 3kasA1 GLN 524 HG3 -0.02 -0.07 0.08 -0.04 2.39 2.35 3kasA1 GLN 524 HE21 0.08 -0.02 0.06 -0.04 6.97 7.05 3kasA1 GLN 524 HE22 0.03 -0.09 0.08 -0.04 7.69 7.67 3kasA1 ASP 525 H -0.40 0.03 0.13 -0.55 8.40 7.61 3kasA1 ASP 525 HA -0.09 0.22 0.95 -0.75 4.63 4.95 3kasA1 ASP 525 HB2 -0.02 0.13 -0.06 -0.04 2.71 2.72 3kasA1 ASP 525 HB3 0.02 0.01 0.17 -0.04 2.70 2.87 3kasA1 SER 526 H -0.05 0.28 0.07 -0.55 8.46 8.21 3kasA1 SER 526 HA 0.20 0.10 0.35 -0.75 4.49 4.38 3kasA1 SER 526 HB2 0.12 0.03 0.08 -0.04 3.95 4.15 3kasA1 SER 526 HB3 0.11 0.06 0.08 -0.04 3.93 4.14 3kasA1 ASN 527 H 0.06 0.02 -0.71 -0.55 8.53 7.35 3kasA1 ASN 527 HA -0.05 0.23 0.79 -0.75 4.76 4.98 3kasA1 ASN 527 HB2 0.01 -0.03 -0.06 -0.04 2.88 2.76 3kasA1 ASN 527 HB3 -0.01 0.04 -0.02 -0.04 2.79 2.76 3kasA1 ASN 527 HD21 -0.00 0.03 -0.04 -0.04 7.03 6.98 3kasA1 ASN 527 HD22 0.01 -0.03 -0.11 -0.04 7.74 7.56 3kasA1 TRP 528 H 0.31 0.49 -0.15 -0.55 7.97 8.07 3kasA1 TRP 528 HA -0.06 0.05 0.30 -0.75 4.62 4.16 3kasA1 TRP 528 HB2 -0.05 0.03 0.07 -0.04 3.23 3.24 3kasA1 TRP 528 HB3 -0.09 0.09 0.19 -0.04 3.23 3.38 3kasA1 TRP 528 HD1 0.04 0.18 0.01 -0.04 7.22 7.41 3kasA1 TRP 528 HE1 0.16 0.02 -0.04 -0.04 10.20 10.29 3kasA1 TRP 528 HE3 -0.13 0.00 -0.24 -0.04 7.59 7.19 3kasA1 TRP 528 HZ2 0.01 0.13 -0.01 -0.04 7.44 7.54 3kasA1 TRP 528 HZ3 -0.29 0.02 -0.13 -0.04 7.13 6.69 3kasA1 TRP 528 HH2 -0.17 -0.03 -0.02 -0.04 7.19 6.92 3kasA1 ALA 529 H -1.27 0.12 -0.39 -0.55 8.40 6.31 3kasA1 ALA 529 HA -1.61 0.10 0.32 -0.75 4.34 2.40 3kasA1 ALA 529 HB3 -1.11 0.01 0.02 -0.04 1.41 0.30 3kasA1 SER 530 H -0.28 0.38 -0.20 -0.55 8.46 7.81 3kasA1 SER 530 HA -0.09 0.14 0.63 -0.75 4.49 4.42 3kasA1 SER 530 HB2 -0.04 0.01 0.11 -0.04 3.95 3.99 3kasA1 SER 530 HB3 -0.09 -0.06 0.06 -0.04 3.93 3.81 3kasA1 LYS 531 H -0.13 0.28 -0.35 -0.55 8.42 7.66 3kasA1 LYS 531 HA -0.02 0.17 0.72 -0.75 4.32 4.44 3kasA1 LYS 531 HB2 0.02 0.06 0.04 -0.04 1.87 1.95 3kasA1 LYS 531 HB3 0.01 -0.04 0.13 -0.04 1.79 1.84 3kasA1 LYS 531 HG2 -0.01 0.03 -0.11 -0.04 1.46 1.33 3kasA1 LYS 531 HG3 -0.03 -0.00 -0.14 -0.04 1.46 1.24 3kasA1 LYS 531 HD2 0.03 -0.04 -0.10 -0.04 1.69 1.54 3kasA1 LYS 531 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.61 3kasA1 LYS 531 HE2 0.00 0.02 -0.06 -0.04 2.99 2.90 3kasA1 LYS 531 HE3 -0.00 0.02 -0.11 -0.04 2.99 2.86 3kasA1 VAL 532 H -0.13 0.17 -0.38 -0.55 8.24 7.35 3kasA1 VAL 532 HA -0.01 0.03 0.61 -0.75 4.13 4.01 3kasA1 VAL 532 HB -0.27 0.16 0.14 -0.04 2.12 2.10 3kasA1 VAL 532 HG13 -0.03 0.00 -0.16 -0.04 0.97 0.73 3kasA1 VAL 532 HG23 -0.06 0.04 -0.00 -0.04 0.95 0.88 3kasA1 GLU 533 H -0.01 0.12 0.23 -0.55 8.60 8.39 3kasA1 GLU 533 HA 0.02 0.14 0.69 -0.75 4.29 4.38 3kasA1 GLU 533 HB2 -0.02 -0.05 0.05 -0.04 2.09 2.04 3kasA1 GLU 533 HB3 -0.00 -0.01 0.06 -0.04 1.99 2.00 3kasA1 GLU 533 HG2 0.00 0.08 -0.13 -0.04 2.34 2.25 3kasA1 GLU 533 HG3 -0.01 0.01 0.05 -0.04 2.34 2.36 3kasA1 LYS 534 H 0.04 0.10 0.12 -0.55 8.42 8.13 3kasA1 LYS 534 HA -0.18 0.08 0.38 -0.75 4.32 3.85 3kasA1 LYS 534 HB2 -0.04 0.01 0.08 -0.04 1.87 1.88 3kasA1 LYS 534 HB3 0.11 0.03 0.07 -0.04 1.79 1.96 3kasA1 LYS 534 HG2 0.12 -0.09 0.07 -0.04 1.46 1.52 3kasA1 LYS 534 HG3 0.11 0.09 -0.22 -0.04 1.46 1.39 3kasA1 LYS 534 HD2 0.42 0.10 0.02 -0.04 1.69 2.19 3kasA1 LYS 534 HD3 0.50 0.01 0.03 -0.04 1.68 2.18 3kasA1 LYS 534 HE2 0.16 -0.06 0.01 -0.04 2.99 3.05 3kasA1 LYS 534 HE3 0.14 -0.04 -0.02 -0.04 2.99 3.02 3kasA1 LEU 535 H -0.14 0.09 0.06 -0.55 8.37 7.83 3kasA1 LEU 535 HA 0.01 -0.03 0.38 -0.75 4.35 3.96 3kasA1 LEU 535 HB2 0.13 0.06 -0.00 -0.04 1.64 1.78 3kasA1 LEU 535 HB3 0.23 -0.00 -0.13 -0.04 1.64 1.69 3kasA1 LEU 535 HG -0.07 -0.01 -0.17 -0.04 1.64 1.35 3kasA1 LEU 535 HD13 0.04 -0.01 -0.35 -0.04 0.93 0.57 3kasA1 LEU 535 HD23 0.05 -0.01 -0.13 -0.04 0.89 0.75 3kasA1 THR 536 H -0.04 0.03 0.14 -0.55 8.28 7.86 3kasA1 THR 536 HA -0.28 0.34 0.87 -0.75 4.39 4.56 3kasA1 THR 536 HB -0.19 -0.17 0.12 -0.04 4.32 4.03 3kasA1 THR 536 HG23 -0.07 0.09 -0.06 -0.04 1.22 1.14 3kasA1 LEU 537 H -0.47 0.17 0.11 -0.55 8.37 7.64 3kasA1 LEU 537 HA -1.09 0.15 0.11 -0.75 4.35 2.76 3kasA1 LEU 537 HB2 -0.57 0.05 0.06 -0.04 1.64 1.13 3kasA1 LEU 537 HB3 -0.28 -0.08 0.03 -0.04 1.64 1.26 3kasA1 LEU 537 HG -0.28 0.00 -0.10 -0.04 1.64 1.22 3kasA1 LEU 537 HD13 -0.19 0.01 -0.17 -0.04 0.93 0.54 3kasA1 LEU 537 HD23 -0.06 0.05 -0.10 -0.04 0.89 0.75 3kasA1 ASP 538 H -0.18 0.02 -0.28 -0.55 8.40 7.41 3kasA1 ASP 538 HA -0.01 0.16 0.44 -0.75 4.63 4.46 3kasA1 ASP 538 HB2 -0.07 -0.01 0.13 -0.04 2.71 2.72 3kasA1 ASP 538 HB3 -0.13 -0.03 0.06 -0.04 2.70 2.56 3kasA1 ASN 539 H -0.04 0.50 -0.54 -0.55 8.53 7.90 3kasA1 ASN 539 HA 0.06 0.13 0.88 -0.75 4.76 5.08 3kasA1 ASN 539 HB2 0.01 -0.01 -0.03 -0.04 2.88 2.81 3kasA1 ASN 539 HB3 0.10 0.07 0.08 -0.04 2.79 3.00 3kasA1 ASN 539 HD21 0.01 0.06 -0.04 -0.04 7.03 7.02 3kasA1 ASN 539 HD22 0.01 0.03 -0.07 -0.04 7.74 7.67 3kasA1 ALA 540 H 0.14 0.16 0.14 -0.55 8.40 8.29 3kasA1 ALA 540 HA 0.11 0.15 0.32 -0.75 4.34 4.17 3kasA1 ALA 540 HB3 0.16 -0.01 0.07 -0.04 1.41 1.59 3kasA1 ALA 541 H 0.24 -0.01 -0.50 -0.55 8.40 7.58 3kasA1 ALA 541 HA 0.46 0.12 0.33 -0.75 4.34 4.49 3kasA1 ALA 541 HB3 0.21 0.00 -0.13 -0.04 1.41 1.45 3kasA1 PHE 542 H 0.29 0.41 -0.43 -0.55 8.34 8.06 3kasA1 PHE 542 HA 0.05 -0.00 0.27 -0.75 4.62 4.18 3kasA1 PHE 542 HB2 -0.02 0.06 -0.07 -0.04 3.15 3.08 3kasA1 PHE 542 HB3 -0.02 0.17 0.01 -0.04 3.06 3.18 3kasA1 PHE 542 HD2 -0.20 -0.00 -0.31 -0.04 7.28 6.72 3kasA1 PHE 542 HE2 -1.30 0.14 -0.10 -0.04 7.38 6.08 3kasA1 PHE 542 HZ -0.36 0.03 -0.12 -0.04 7.32 6.84 3kasA1 PRO 543 HA 0.19 0.06 0.31 -0.51 4.44 4.48 3kasA1 PRO 543 HB2 -0.08 0.06 -0.14 -0.04 2.28 2.07 3kasA1 PRO 543 HB3 0.05 0.08 -0.03 -0.04 2.02 2.08 3kasA1 PRO 543 HG2 0.03 -0.01 -0.03 -0.04 2.03 1.98 3kasA1 PRO 543 HG3 0.22 0.06 -0.05 -0.04 2.03 2.22 3kasA1 PRO 543 HD2 0.21 0.42 -0.24 -0.04 3.68 4.03 3kasA1 PRO 543 HD3 0.29 0.25 0.03 -0.04 3.65 4.18 3kasA1 PHE 544 H 0.29 0.21 -0.45 -0.55 8.34 7.83 3kasA1 PHE 544 HA 0.11 0.07 0.31 -0.75 4.62 4.35 3kasA1 PHE 544 HB2 0.07 0.07 0.04 -0.04 3.15 3.30 3kasA1 PHE 544 HB3 0.14 0.14 -0.14 -0.04 3.06 3.16 3kasA1 PHE 544 HD2 -0.09 0.15 -0.06 -0.04 7.28 7.23 3kasA1 PHE 544 HE2 -0.08 -0.03 -0.11 -0.04 7.38 7.11 3kasA1 PHE 544 HZ 0.43 -0.03 -0.12 -0.04 7.32 7.56 3kasA1 LEU 545 H 0.20 0.36 -0.12 -0.55 8.37 8.26 3kasA1 LEU 545 HA 0.19 0.22 0.36 -0.75 4.35 4.37 3kasA1 LEU 545 HB2 0.07 -0.06 0.10 -0.04 1.64 1.72 3kasA1 LEU 545 HB3 -0.03 0.04 0.13 -0.04 1.64 1.74 3kasA1 LEU 545 HG -0.04 0.02 -0.29 -0.04 1.64 1.29 3kasA1 LEU 545 HD13 0.15 -0.03 -0.07 -0.04 0.93 0.94 3kasA1 LEU 545 HD23 -0.48 -0.03 -0.06 -0.04 0.89 0.28 3kasA1 ALA 546 H -0.16 0.72 -0.00 -0.55 8.40 8.41 3kasA1 ALA 546 HA 0.16 0.02 0.16 -0.75 4.34 3.93 3kasA1 ALA 546 HB3 -0.42 -0.02 -0.12 -0.04 1.41 0.81 3kasA1 TYR 547 H 0.19 0.39 -0.11 -0.55 8.29 8.21 3kasA1 TYR 547 HA 0.05 0.33 1.01 -0.75 4.56 5.20 3kasA1 TYR 547 HB2 0.13 -0.14 -0.07 -0.04 3.06 2.93 3kasA1 TYR 547 HB3 0.05 0.16 0.15 -0.04 2.98 3.30 3kasA1 TYR 547 HD2 -0.12 0.01 -0.08 -0.04 7.15 6.92 3kasA1 TYR 547 HE2 -0.10 0.02 -0.18 -0.04 6.85 6.55 3kasA1 SER 548 H 0.15 0.25 0.02 -0.55 8.46 8.33 3kasA1 SER 548 HA -0.11 0.29 0.84 -0.75 4.49 4.76 3kasA1 SER 548 HB2 0.10 0.07 0.15 -0.04 3.95 4.23 3kasA1 SER 548 HB3 0.08 -0.04 0.03 -0.04 3.93 3.95 3kasA1 GLY 549 H 0.16 0.22 -0.04 -0.55 8.43 8.23 3kasA1 GLY 549 HA2 0.23 0.04 0.19 -0.51 4.01 3.97 3kasA1 GLY 549 HA3 0.15 0.07 0.36 -0.51 4.01 4.09 3kasA1 ILE 550 H 0.25 0.45 -0.06 -0.55 8.25 8.34 3kasA1 ILE 550 HA 0.24 0.31 0.76 -0.75 4.18 4.74 3kasA1 ILE 550 HB 0.44 -0.16 -0.14 -0.04 1.89 1.99 3kasA1 ILE 550 HG12 0.24 0.32 -0.15 -0.04 1.49 1.86 3kasA1 ILE 550 HG13 0.24 0.04 -0.57 -0.04 1.21 0.88 3kasA1 ILE 550 HG23 0.31 0.04 -0.42 -0.04 0.93 0.82 3kasA1 ILE 550 HD13 0.29 -0.07 -0.18 -0.04 0.88 0.89 3kasA1 PRO 551 HA 0.15 -0.09 0.43 -0.51 4.44 4.42 3kasA1 PRO 551 HB2 0.13 0.07 0.05 -0.04 2.28 2.50 3kasA1 PRO 551 HB3 0.12 -0.17 0.06 -0.04 2.02 1.99 3kasA1 PRO 551 HG2 0.19 0.15 0.12 -0.04 2.03 2.45 3kasA1 PRO 551 HG3 0.22 -0.08 0.07 -0.04 2.03 2.20 3kasA1 PRO 551 HD2 0.21 0.29 0.01 -0.04 3.68 4.15 3kasA1 PRO 551 HD3 0.22 0.32 0.23 -0.04 3.65 4.38 3kasA1 ALA 552 H 0.06 0.03 0.33 -0.55 8.40 8.27 3kasA1 ALA 552 HA 0.11 0.38 1.07 -0.75 4.34 5.15 3kasA1 ALA 552 HB3 0.23 -0.02 -0.00 -0.04 1.41 1.58 3kasA1 VAL 553 H 0.04 0.53 0.41 -0.55 8.24 8.67 3kasA1 VAL 553 HA 0.07 0.25 1.09 -0.75 4.13 4.78 3kasA1 VAL 553 HB -0.00 -0.01 -0.06 -0.04 2.12 2.01 3kasA1 VAL 553 HG13 0.01 0.00 0.05 -0.04 0.97 0.99 3kasA1 VAL 553 HG23 0.25 0.00 -0.18 -0.04 0.95 0.98 3kasA1 SER 554 H 0.08 0.73 0.41 -0.55 8.46 9.14 3kasA1 SER 554 HA 0.00 0.25 0.87 -0.75 4.49 4.85 3kasA1 SER 554 HB2 0.05 -0.15 0.02 -0.04 3.95 3.83 3kasA1 SER 554 HB3 0.01 -0.01 0.04 -0.04 3.93 3.92 3kasA1 PHE 555 H -0.42 0.38 0.23 -0.55 8.34 7.98 3kasA1 PHE 555 HA -0.24 0.20 0.85 -0.75 4.62 4.68 3kasA1 PHE 555 HB2 -0.48 0.10 0.12 -0.04 3.15 2.85 3kasA1 PHE 555 HB3 -0.01 -0.03 -0.19 -0.04 3.06 2.78 3kasA1 PHE 555 HD2 0.15 -0.01 -0.26 -0.04 7.28 7.11 3kasA1 PHE 555 HE2 0.12 -0.03 -0.02 -0.04 7.38 7.41 3kasA1 PHE 555 HZ 0.01 0.08 0.04 -0.04 7.32 7.41 3kasA1 CYS 556 H -0.34 0.58 0.34 -0.55 8.50 8.53 3kasA1 CYS 556 HA 0.03 0.15 0.58 -0.75 4.58 4.58 3kasA1 CYS 556 HB2 -0.02 0.03 0.03 -0.04 2.97 2.96 3kasA1 CYS 556 HB3 -0.13 0.17 -0.09 -0.04 2.97 2.88 3kasA1 PHE 557 H 0.34 0.64 0.38 -0.55 8.34 9.15 3kasA1 PHE 557 HA 0.13 0.49 1.04 -0.75 4.62 5.53 3kasA1 PHE 557 HB2 0.02 -0.11 0.30 -0.04 3.15 3.31 3kasA1 PHE 557 HB3 0.02 0.05 0.07 -0.04 3.06 3.16 3kasA1 PHE 557 HD2 0.02 0.09 0.05 -0.04 7.28 7.40 3kasA1 PHE 557 HE2 -0.09 -0.02 -0.11 -0.04 7.38 7.11 3kasA1 PHE 557 HZ -0.24 0.05 -0.12 -0.04 7.32 6.97 3kasA1 CYS 558 H 0.13 0.52 0.08 -0.55 8.50 8.69 3kasA1 CYS 558 HA 0.09 -0.00 0.40 -0.75 4.58 4.30 3kasA1 CYS 558 HB2 0.03 0.03 0.02 -0.04 2.97 3.01 3kasA1 CYS 558 HB3 0.02 0.09 -0.40 -0.04 2.97 2.64 3kasA1 GLU 559 H 0.05 0.29 0.08 -0.55 8.60 8.48 3kasA1 GLU 559 HA 0.05 0.18 0.96 -0.75 4.29 4.73 3kasA1 GLU 559 HB2 0.04 0.16 0.13 -0.04 2.09 2.38 3kasA1 GLU 559 HB3 0.02 -0.08 0.23 -0.04 1.99 2.12 3kasA1 GLU 559 HG2 0.04 0.11 0.09 -0.04 2.34 2.54 3kasA1 GLU 559 HG3 0.05 0.02 0.16 -0.04 2.34 2.53 3kasA1 ASP 560 H 0.01 0.17 0.13 -0.55 8.40 8.17 3kasA1 ASP 560 HA -0.02 0.14 0.51 -0.75 4.63 4.51 3kasA1 ASP 560 HB2 -0.02 0.01 0.05 -0.04 2.71 2.72 3kasA1 ASP 560 HB3 -0.02 0.05 0.15 -0.04 2.70 2.83 3kasA1 THR 561 H -0.01 -0.09 -0.69 -0.55 8.28 6.95 3kasA1 THR 561 HA -0.09 0.19 0.81 -0.75 4.39 4.55 3kasA1 THR 561 HB -0.03 -0.15 0.03 -0.04 4.32 4.13 3kasA1 THR 561 HG23 -0.11 0.05 -0.13 -0.04 1.22 1.00 3kasA1 ASP 562 H -0.15 0.17 0.11 -0.55 8.40 7.98 3kasA1 ASP 562 HA 0.01 0.04 0.47 -0.75 4.63 4.40 3kasA1 ASP 562 HB2 -0.15 0.07 -0.04 -0.04 2.71 2.55 3kasA1 ASP 562 HB3 0.05 0.00 -0.02 -0.04 2.70 2.69 3kasA1 TYR 563 H 0.17 0.09 0.13 -0.55 8.29 8.13 3kasA1 TYR 563 HA 0.01 0.19 0.65 -0.75 4.56 4.66 3kasA1 TYR 563 HB2 0.04 0.09 0.19 -0.04 3.06 3.34 3kasA1 TYR 563 HB3 0.06 -0.11 0.17 -0.04 2.98 3.06 3kasA1 TYR 563 HD2 0.09 0.06 0.03 -0.04 7.15 7.29 3kasA1 TYR 563 HE2 0.14 -0.03 -0.03 -0.04 6.85 6.89 3kasA1 PRO 564 HA 0.19 0.12 0.22 -0.51 4.44 4.46 3kasA1 PRO 564 HB2 -0.65 -0.03 -0.14 -0.04 2.28 1.42 3kasA1 PRO 564 HB3 -0.20 0.11 0.03 -0.04 2.02 1.93 3kasA1 PRO 564 HG2 -1.23 -0.10 0.03 -0.04 2.03 0.70 3kasA1 PRO 564 HG3 -0.46 0.11 0.01 -0.04 2.03 1.64 3kasA1 PRO 564 HD2 -0.51 0.01 0.27 -0.04 3.68 3.41 3kasA1 PRO 564 HD3 -0.22 0.41 0.28 -0.04 3.65 4.08 3kasA1 TYR 565 H -0.49 0.09 -0.32 -0.55 8.29 7.03 3kasA1 TYR 565 HA -0.00 0.23 0.30 -0.75 4.56 4.33 3kasA1 TYR 565 HB2 0.01 -0.03 -0.11 -0.04 3.06 2.89 3kasA1 TYR 565 HB3 0.05 -0.20 -0.24 -0.04 2.98 2.55 3kasA1 TYR 565 HD2 -0.31 -0.04 -0.06 -0.04 7.15 6.71 3kasA1 TYR 565 HE2 -0.09 0.02 -0.01 -0.04 6.85 6.72 3kasA1 LEU 566 H 0.18 0.36 -0.44 -0.55 8.37 7.93 3kasA1 LEU 566 HA 0.25 -0.16 0.42 -0.75 4.35 4.11 3kasA1 LEU 566 HB2 0.15 0.16 0.07 -0.04 1.64 1.99 3kasA1 LEU 566 HB3 0.14 -0.01 0.04 -0.04 1.64 1.76 3kasA1 LEU 566 HG 0.43 0.00 0.03 -0.04 1.64 2.06 3kasA1 LEU 566 HD13 0.12 0.03 0.02 -0.04 0.93 1.07 3kasA1 LEU 566 HD23 0.15 -0.03 -0.03 -0.04 0.89 0.95 3kasA1 GLY 567 H 0.22 -0.00 0.30 -0.55 8.43 8.41 3kasA1 GLY 567 HA2 0.29 -0.09 0.46 -0.51 4.01 4.16 3kasA1 GLY 567 HA3 0.19 0.25 0.62 -0.51 4.01 4.57 3kasA1 THR 568 H 0.30 0.26 0.03 -0.55 8.28 8.33 3kasA1 THR 568 HA 0.58 0.37 1.10 -0.75 4.39 5.69 3kasA1 THR 568 HB 0.27 -0.05 0.21 -0.04 4.32 4.71 3kasA1 THR 568 HG23 0.15 0.08 -0.30 -0.04 1.22 1.12 3kasA1 THR 569 H 0.29 0.29 0.22 -0.55 8.28 8.54 3kasA1 THR 569 HA 0.03 0.11 0.74 -0.75 4.39 4.51 3kasA1 THR 569 HB -0.01 0.05 0.16 -0.04 4.32 4.48 3kasA1 THR 569 HG23 -0.19 0.03 0.04 -0.04 1.22 1.06 3kasA1 MET 570 H 0.17 0.07 -0.17 -0.55 8.47 7.99 3kasA1 MET 570 HA -0.02 0.22 0.78 -0.75 4.52 4.76 3kasA1 MET 570 HB2 0.23 0.03 0.08 -0.04 2.15 2.44 3kasA1 MET 570 HB3 -0.33 0.00 0.14 -0.04 2.03 1.80 3kasA1 MET 570 HG2 -0.01 0.07 0.02 -0.04 2.63 2.67 3kasA1 MET 570 HG3 0.10 -0.02 0.01 -0.04 2.56 2.60 3kasA1 MET 570 HE3 0.06 0.00 0.04 -0.04 2.10 2.16 3kasA1 ASP 571 H 0.15 0.26 -0.36 -0.55 8.40 7.91 3kasA1 ASP 571 HA 0.21 0.13 0.61 -0.75 4.63 4.83 3kasA1 ASP 571 HB2 0.25 0.28 0.12 -0.04 2.71 3.32 3kasA1 ASP 571 HB3 0.17 -0.13 0.34 -0.04 2.70 3.04 3kasA1 THR 572 H 0.01 0.54 0.03 -0.55 8.28 8.31 3kasA1 THR 572 HA 0.07 0.26 0.92 -0.75 4.39 4.88 3kasA1 THR 572 HB 0.05 0.01 0.15 -0.04 4.32 4.49 3kasA1 THR 572 HG23 0.01 0.03 -0.13 -0.04 1.22 1.09 3kasA1 TYR 573 H 0.17 0.33 0.16 -0.55 8.29 8.40 3kasA1 TYR 573 HA 0.02 0.06 0.45 -0.75 4.56 4.34 3kasA1 TYR 573 HB2 0.01 0.16 0.04 -0.04 3.06 3.22 3kasA1 TYR 573 HB3 0.01 0.03 0.15 -0.04 2.98 3.12 3kasA1 TYR 573 HD2 0.01 -0.02 -0.16 -0.04 7.15 6.94 3kasA1 TYR 573 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.78 3kasA1 LYS 574 H 0.11 0.13 -0.10 -0.55 8.42 8.00 3kasA1 LYS 574 HA -0.13 0.13 0.28 -0.75 4.32 3.85 3kasA1 LYS 574 HB2 0.00 -0.04 0.06 -0.04 1.87 1.85 3kasA1 LYS 574 HB3 -0.01 0.09 0.00 -0.04 1.79 1.83 3kasA1 LYS 574 HG2 0.14 0.05 0.01 -0.04 1.46 1.63 3kasA1 LYS 574 HG3 0.14 -0.06 0.07 -0.04 1.46 1.57 3kasA1 LYS 574 HD2 0.03 -0.00 0.02 -0.04 1.69 1.69 3kasA1 LYS 574 HD3 0.03 0.04 0.01 -0.04 1.68 1.71 3kasA1 LYS 574 HE2 0.06 0.02 0.01 -0.04 2.99 3.04 3kasA1 LYS 574 HE3 0.06 -0.00 0.02 -0.04 2.99 3.02 3kasA1 GLU 575 H -0.05 -0.00 -0.31 -0.55 8.60 7.69 3kasA1 GLU 575 HA -0.11 0.11 0.47 -0.75 4.29 4.01 3kasA1 GLU 575 HB2 -0.19 -0.03 0.20 -0.04 2.09 2.04 3kasA1 GLU 575 HB3 -0.08 0.00 0.21 -0.04 1.99 2.08 3kasA1 GLU 575 HG2 -1.06 0.05 0.10 -0.04 2.34 1.39 3kasA1 GLU 575 HG3 -0.31 -0.02 -0.03 -0.04 2.34 1.93 3kasA1 LEU 576 H -0.03 0.50 -0.10 -0.55 8.37 8.19 3kasA1 LEU 576 HA 0.12 0.01 0.38 -0.75 4.35 4.11 3kasA1 LEU 576 HB2 0.03 -0.07 0.07 -0.04 1.64 1.63 3kasA1 LEU 576 HB3 -0.12 0.10 0.18 -0.04 1.64 1.76 3kasA1 LEU 576 HG -0.07 0.05 -0.21 -0.04 1.64 1.37 3kasA1 LEU 576 HD13 -0.10 -0.01 -0.02 -0.04 0.93 0.76 3kasA1 LEU 576 HD23 0.00 -0.04 -0.14 -0.04 0.89 0.68 3kasA1 ILE 577 H -0.36 0.82 -0.02 -0.55 8.25 8.14 3kasA1 ILE 577 HA -0.18 0.10 0.30 -0.75 4.18 3.65 3kasA1 ILE 577 HB -0.90 -0.07 0.06 -0.04 1.89 0.93 3kasA1 ILE 577 HG12 -0.11 -0.02 0.01 -0.04 1.49 1.33 3kasA1 ILE 577 HG13 -0.10 0.04 0.06 -0.04 1.21 1.17 3kasA1 ILE 577 HG23 -0.29 0.02 -0.07 -0.04 0.93 0.55 3kasA1 ILE 577 HD13 -0.05 0.01 0.09 -0.04 0.88 0.89 3kasA1 GLU 578 H -0.09 0.23 -0.71 -0.55 8.60 7.48 3kasA1 GLU 578 HA -0.04 0.09 0.58 -0.75 4.29 4.17 3kasA1 GLU 578 HB2 -0.04 -0.02 0.08 -0.04 2.09 2.07 3kasA1 GLU 578 HB3 -0.04 0.12 0.21 -0.04 1.99 2.24 3kasA1 GLU 578 HG2 0.01 0.01 -0.33 -0.04 2.34 1.99 3kasA1 GLU 578 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 3kasA1 ARG 579 H 0.03 0.41 0.05 -0.55 8.46 8.39 3kasA1 ARG 579 HA 0.05 0.10 0.62 -0.75 4.34 4.35 3kasA1 ARG 579 HB2 0.18 0.01 0.02 -0.04 1.90 2.06 3kasA1 ARG 579 HB3 0.12 -0.03 0.12 -0.04 1.80 1.96 3kasA1 ARG 579 HG2 0.10 -0.02 0.03 -0.04 1.67 1.74 3kasA1 ARG 579 HG3 0.09 0.29 0.14 -0.04 1.67 2.15 3kasA1 ARG 579 HD2 0.21 -0.10 -0.03 -0.04 3.22 3.26 3kasA1 ARG 579 HD3 0.37 -0.01 -0.00 -0.04 3.22 3.54 3kasA1 ILE 580 H 0.00 0.35 -0.45 -0.55 8.25 7.61 3kasA1 ILE 580 HA 0.01 0.18 0.80 -0.75 4.18 4.42 3kasA1 ILE 580 HB -0.02 0.02 0.09 -0.04 1.89 1.94 3kasA1 ILE 580 HG12 0.05 0.05 -0.36 -0.04 1.49 1.19 3kasA1 ILE 580 HG13 0.08 -0.05 -0.42 -0.04 1.21 0.78 3kasA1 ILE 580 HG23 -0.03 -0.05 -0.21 -0.04 0.93 0.60 3kasA1 ILE 580 HD13 -0.01 0.00 -0.31 -0.04 0.88 0.52 3kasA1 PRO 581 HA -0.03 0.26 0.50 -0.51 4.44 4.66 3kasA1 PRO 581 HB2 -0.01 -0.01 -0.02 -0.04 2.28 2.20 3kasA1 PRO 581 HB3 -0.01 0.04 0.13 -0.04 2.02 2.13 3kasA1 PRO 581 HG2 -0.00 0.02 0.03 -0.04 2.03 2.03 3kasA1 PRO 581 HG3 -0.01 0.19 0.01 -0.04 2.03 2.18 3kasA1 PRO 581 HD2 -0.00 0.02 0.08 -0.04 3.68 3.73 3kasA1 PRO 581 HD3 0.01 0.29 -0.37 -0.04 3.65 3.53 3kasA1 GLU 582 H -0.02 0.15 -0.34 -0.55 8.60 7.84 3kasA1 GLU 582 HA -0.02 0.18 0.62 -0.75 4.29 4.31 3kasA1 GLU 582 HB2 -0.06 -0.03 -0.02 -0.04 2.09 1.95 3kasA1 GLU 582 HB3 -0.04 0.06 0.11 -0.04 1.99 2.07 3kasA1 GLU 582 HG2 -0.02 0.09 -0.02 -0.04 2.34 2.35 3kasA1 GLU 582 HG3 -0.02 0.02 -0.08 -0.04 2.34 2.23 3kasA1 LEU 583 H -0.03 0.44 -0.70 -0.55 8.37 7.53 3kasA1 LEU 583 HA -0.06 0.01 0.23 -0.75 4.35 3.77 3kasA1 LEU 583 HB2 -0.05 0.38 0.10 -0.04 1.64 2.04 3kasA1 LEU 583 HB3 0.00 -0.06 0.08 -0.04 1.64 1.62 3kasA1 LEU 583 HG 0.04 -0.09 -0.22 -0.04 1.64 1.34 3kasA1 LEU 583 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 3kasA1 LEU 583 HD23 -0.01 0.00 -0.11 -0.04 0.89 0.73 3kasA1 ASN 584 H 0.02 0.20 -0.17 -0.55 8.53 8.02 3kasA1 ASN 584 HA 0.10 -0.07 0.42 -0.75 4.76 4.46 3kasA1 ASN 584 HB2 0.07 -0.05 0.16 -0.04 2.88 3.02 3kasA1 ASN 584 HB3 0.04 0.12 0.09 -0.04 2.79 3.00 3kasA1 ASN 584 HD21 0.08 0.34 0.10 -0.04 7.03 7.50 3kasA1 ASN 584 HD22 0.06 0.05 -0.05 -0.04 7.74 7.76 3kasA1 LYS 585 H -0.04 0.18 -0.11 -0.55 8.42 7.90 3kasA1 LYS 585 HA -0.06 0.13 0.52 -0.75 4.32 4.16 3kasA1 LYS 585 HB2 -0.05 -0.05 0.15 -0.04 1.87 1.88 3kasA1 LYS 585 HB3 -0.10 0.02 0.06 -0.04 1.79 1.73 3kasA1 LYS 585 HG2 -0.11 -0.03 0.04 -0.04 1.46 1.32 3kasA1 LYS 585 HG3 -0.06 0.01 0.09 -0.04 1.46 1.45 3kasA1 LYS 585 HD2 -0.04 -0.07 0.05 -0.04 1.69 1.59 3kasA1 LYS 585 HD3 -0.05 0.06 0.07 -0.04 1.68 1.71 3kasA1 LYS 585 HE2 -0.06 0.12 0.07 -0.04 2.99 3.08 3kasA1 LYS 585 HE3 -0.05 -0.05 0.03 -0.04 2.99 2.88 3kasA1 VAL 586 H -0.16 0.50 -0.12 -0.55 8.24 7.91 3kasA1 VAL 586 HA -0.50 0.07 0.50 -0.75 4.13 3.44 3kasA1 VAL 586 HB -0.20 0.01 0.06 -0.04 2.12 1.95 3kasA1 VAL 586 HG13 -0.49 0.02 0.02 -0.04 0.97 0.48 3kasA1 VAL 586 HG23 -0.20 0.04 -0.09 -0.04 0.95 0.66 3kasA1 ALA 587 H -0.21 0.77 0.06 -0.55 8.40 8.47 3kasA1 ALA 587 HA -0.26 -0.02 0.45 -0.75 4.34 3.76 3kasA1 ALA 587 HB3 -0.34 -0.00 0.06 -0.04 1.41 1.08 3kasA1 ARG 588 H -0.32 0.40 -0.42 -0.55 8.46 7.57 3kasA1 ARG 588 HA -0.50 -0.00 0.41 -0.75 4.34 3.50 3kasA1 ARG 588 HB2 0.07 0.10 0.18 -0.04 1.90 2.22 3kasA1 ARG 588 HB3 -0.10 0.16 0.21 -0.04 1.80 2.03 3kasA1 ARG 588 HG2 -0.01 -0.09 -0.11 -0.04 1.67 1.42 3kasA1 ARG 588 HG3 0.20 0.11 0.00 -0.04 1.67 1.93 3kasA1 ARG 588 HD2 0.03 0.06 -0.04 -0.04 3.22 3.22 3kasA1 ARG 588 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 3kasA1 ALA 589 H -0.28 0.45 -0.08 -0.55 8.40 7.94 3kasA1 ALA 589 HA -0.12 0.05 0.53 -0.75 4.34 4.05 3kasA1 ALA 589 HB3 -0.33 0.03 0.15 -0.04 1.41 1.22 3kasA1 ALA 590 H -0.13 0.53 -0.14 -0.55 8.40 8.12 3kasA1 ALA 590 HA 0.45 0.01 0.44 -0.75 4.34 4.49 3kasA1 ALA 590 HB3 0.19 0.02 0.07 -0.04 1.41 1.66 3kasA1 ALA 591 H -0.16 0.49 -0.28 -0.55 8.40 7.90 3kasA1 ALA 591 HA 0.06 -0.00 0.43 -0.75 4.34 4.08 3kasA1 ALA 591 HB3 -0.02 0.03 0.06 -0.04 1.41 1.45 3kasA1 GLU 592 H -0.07 0.38 -0.29 -0.55 8.60 8.08 3kasA1 GLU 592 HA -0.06 0.04 0.40 -0.75 4.29 3.91 3kasA1 GLU 592 HB2 -0.07 0.14 0.14 -0.04 2.09 2.26 3kasA1 GLU 592 HB3 -0.10 0.05 0.11 -0.04 1.99 2.01 3kasA1 GLU 592 HG2 -0.08 -0.03 -0.03 -0.04 2.34 2.16 3kasA1 GLU 592 HG3 -0.08 -0.02 0.01 -0.04 2.34 2.21 3kasA1 VAL 593 H -0.19 0.48 -0.12 -0.55 8.24 7.87 3kasA1 VAL 593 HA -0.43 0.06 0.46 -0.75 4.13 3.46 3kasA1 VAL 593 HB -0.66 -0.02 -0.01 -0.04 2.12 1.39 3kasA1 VAL 593 HG13 -0.33 0.03 0.04 -0.04 0.97 0.68 3kasA1 VAL 593 HG23 -1.55 -0.01 -0.16 -0.04 0.95 -0.82 3kasA1 ALA 594 H -0.19 0.47 -0.15 -0.55 8.40 7.98 3kasA1 ALA 594 HA -0.13 -0.01 0.31 -0.75 4.34 3.76 3kasA1 ALA 594 HB3 0.24 0.01 0.04 -0.04 1.41 1.67 3kasA1 GLY 595 H 0.03 0.75 -0.22 -0.55 8.43 8.45 3kasA1 GLY 595 HA2 0.50 -0.02 0.35 -0.51 4.01 4.33 3kasA1 GLY 595 HA3 0.12 0.09 0.28 -0.51 4.01 4.00 3kasA1 GLN 596 H -0.01 0.80 -0.09 -0.55 8.47 8.62 3kasA1 GLN 596 HA 0.25 -0.03 0.48 -0.75 4.36 4.31 3kasA1 GLN 596 HB2 -0.01 0.10 0.16 -0.04 2.15 2.37 3kasA1 GLN 596 HB3 0.29 -0.09 -0.00 -0.04 2.02 2.18 3kasA1 GLN 596 HG2 0.02 -0.08 0.02 -0.04 2.40 2.32 3kasA1 GLN 596 HG3 -0.03 0.19 0.06 -0.04 2.39 2.57 3kasA1 GLN 596 HE21 0.18 0.01 -0.06 -0.04 6.97 7.07 3kasA1 GLN 596 HE22 0.22 -0.03 -0.04 -0.04 7.69 7.80 3kasA1 PHE 597 H -0.00 0.72 -0.10 -0.55 8.34 8.41 3kasA1 PHE 597 HA 0.07 -0.06 0.38 -0.75 4.62 4.26 3kasA1 PHE 597 HB2 0.08 0.26 0.13 -0.04 3.15 3.58 3kasA1 PHE 597 HB3 0.07 -0.07 -0.10 -0.04 3.06 2.92 3kasA1 PHE 597 HD2 0.05 -0.04 -0.09 -0.04 7.28 7.17 3kasA1 PHE 597 HE2 -0.02 -0.02 -0.14 -0.04 7.38 7.16 3kasA1 PHE 597 HZ -0.08 -0.03 -0.11 -0.04 7.32 7.06 3kasA1 VAL 598 H 0.27 0.56 -0.25 -0.55 8.24 8.27 3kasA1 VAL 598 HA 0.13 -0.02 0.14 -0.75 4.13 3.62 3kasA1 VAL 598 HB 0.11 0.09 0.09 -0.04 2.12 2.36 3kasA1 VAL 598 HG13 -0.40 -0.01 -0.16 -0.04 0.97 0.35 3kasA1 VAL 598 HG23 0.06 0.02 -0.07 -0.04 0.95 0.92 3kasA1 ILE 599 H 0.28 0.56 -0.17 -0.55 8.25 8.37 3kasA1 ILE 599 HA 0.27 0.08 0.47 -0.75 4.18 4.24 3kasA1 ILE 599 HB 0.41 0.01 0.14 -0.04 1.89 2.42 3kasA1 ILE 599 HG12 0.01 -0.02 -0.06 -0.04 1.49 1.38 3kasA1 ILE 599 HG13 0.37 0.26 0.02 -0.04 1.21 1.82 3kasA1 ILE 599 HG23 0.14 -0.03 -0.18 -0.04 0.93 0.82 3kasA1 ILE 599 HD13 -0.13 -0.04 -0.12 -0.04 0.88 0.55 3kasA1 LYS 600 H 0.32 0.63 0.05 -0.55 8.42 8.88 3kasA1 LYS 600 HA -0.07 -0.08 0.39 -0.75 4.32 3.81 3kasA1 LYS 600 HB2 0.09 0.24 0.18 -0.04 1.87 2.34 3kasA1 LYS 600 HB3 -0.06 -0.05 -0.01 -0.04 1.79 1.62 3kasA1 LYS 600 HG2 -0.96 -0.03 0.05 -0.04 1.46 0.48 3kasA1 LYS 600 HG3 -0.25 -0.01 -0.02 -0.04 1.46 1.14 3kasA1 LYS 600 HD2 -0.31 -0.01 0.00 -0.04 1.69 1.33 3kasA1 LYS 600 HD3 -0.73 -0.05 0.05 -0.04 1.68 0.91 3kasA1 LYS 600 HE2 -0.63 -0.03 -0.02 -0.04 2.99 2.27 3kasA1 LYS 600 HE3 -1.12 0.01 -0.03 -0.04 2.99 1.80 3kasA1 LEU 601 H 0.17 0.59 -0.32 -0.55 8.37 8.26 3kasA1 LEU 601 HA 0.10 -0.09 0.27 -0.75 4.35 3.87 3kasA1 LEU 601 HB2 0.21 0.13 0.03 -0.04 1.64 1.97 3kasA1 LEU 601 HB3 0.44 -0.03 -0.06 -0.04 1.64 1.95 3kasA1 LEU 601 HG 0.11 0.01 0.01 -0.04 1.64 1.74 3kasA1 LEU 601 HD13 0.11 -0.03 -0.18 -0.04 0.93 0.80 3kasA1 LEU 601 HD23 0.20 -0.03 -0.07 -0.04 0.89 0.94 3kasA1 THR 602 H 0.23 0.44 -0.28 -0.55 8.28 8.13 3kasA1 THR 602 HA 0.17 0.16 0.92 -0.75 4.39 4.88 3kasA1 THR 602 HB 0.14 -0.17 0.24 -0.04 4.32 4.50 3kasA1 THR 602 HG23 0.21 -0.01 -0.14 -0.04 1.22 1.24 3kasA1 HIS 603 H 0.23 0.33 -0.17 -0.55 8.41 8.26 3kasA1 HIS 603 HA 0.15 0.16 1.03 -0.75 4.63 5.22 3kasA1 HIS 603 HB2 0.32 -0.02 -0.07 -0.04 3.26 3.45 3kasA1 HIS 603 HB3 0.18 -0.03 0.06 -0.04 3.20 3.37 3kasA1 HIS 603 HD2 0.24 0.03 -0.03 -0.04 6.97 7.16 3kasA1 HIS 603 HE1 0.16 -0.15 0.01 -0.04 7.75 7.72 3kasA1 ASP 604 H 0.09 0.35 0.21 -0.55 8.40 8.49 3kasA1 ASP 604 HA -0.08 -0.07 0.44 -0.75 4.63 4.16 3kasA1 ASP 604 HB2 -0.06 0.18 0.12 -0.04 2.71 2.91 3kasA1 ASP 604 HB3 -0.08 -0.13 0.06 -0.04 2.70 2.50 3kasA1 VAL 605 H -0.07 -0.01 0.20 -0.55 8.24 7.81 3kasA1 VAL 605 HA -0.05 0.17 0.45 -0.75 4.13 3.94 3kasA1 VAL 605 HB -0.00 0.01 0.05 -0.04 2.12 2.13 3kasA1 VAL 605 HG13 -0.05 0.03 0.07 -0.04 0.97 0.97 3kasA1 VAL 605 HG23 -0.02 -0.04 0.09 -0.04 0.95 0.94 3kasA1 GLU 606 H -0.07 -0.07 -0.05 -0.55 8.60 7.86 3kasA1 GLU 606 HA -0.02 0.13 0.73 -0.75 4.29 4.37 3kasA1 GLU 606 HB2 -0.18 -0.07 -0.07 -0.04 2.09 1.72 3kasA1 GLU 606 HB3 -0.38 0.09 0.02 -0.04 1.99 1.67 3kasA1 GLU 606 HG2 -0.09 0.06 -0.00 -0.04 2.34 2.26 3kasA1 GLU 606 HG3 -0.07 -0.08 -0.00 -0.04 2.34 2.14 3kasA1 LEU 607 H -0.08 0.11 0.12 -0.55 8.37 7.97 3kasA1 LEU 607 HA -0.13 0.25 0.74 -0.75 4.35 4.45 3kasA1 LEU 607 HB2 -0.04 -0.03 0.17 -0.04 1.64 1.70 3kasA1 LEU 607 HB3 -0.09 -0.02 -0.02 -0.04 1.64 1.47 3kasA1 LEU 607 HG -0.14 -0.01 -0.00 -0.04 1.64 1.45 3kasA1 LEU 607 HD13 -0.22 0.03 -0.01 -0.04 0.93 0.69 3kasA1 LEU 607 HD23 -0.53 0.04 -0.05 -0.04 0.89 0.31 3kasA1 ASN 608 H -0.05 0.27 0.01 -0.55 8.53 8.22 3kasA1 ASN 608 HA -0.09 0.09 0.45 -0.75 4.76 4.45 3kasA1 ASN 608 HB2 -0.02 0.03 0.10 -0.04 2.88 2.95 3kasA1 ASN 608 HB3 -0.06 -0.11 0.11 -0.04 2.79 2.68 3kasA1 ASN 608 HD21 -0.16 0.01 -0.05 -0.04 7.03 6.79 3kasA1 ASN 608 HD22 -0.13 -0.08 -0.06 -0.04 7.74 7.44 3kasA1 LEU 609 H -0.02 0.48 -0.75 -0.55 8.37 7.54 3kasA1 LEU 609 HA 0.03 0.33 0.90 -0.75 4.35 4.85 3kasA1 LEU 609 HB2 0.11 0.02 0.08 -0.04 1.64 1.80 3kasA1 LEU 609 HB3 0.13 -0.05 0.01 -0.04 1.64 1.69 3kasA1 LEU 609 HG 0.08 -0.13 -0.32 -0.04 1.64 1.23 3kasA1 LEU 609 HD13 0.16 0.05 -0.03 -0.04 0.93 1.07 3kasA1 LEU 609 HD23 0.12 0.03 -0.08 -0.04 0.89 0.92 3kasA1 ASP 610 H -0.03 0.66 0.19 -0.55 8.40 8.67 3kasA1 ASP 610 HA -0.26 0.15 0.64 -0.75 4.63 4.40 3kasA1 ASP 610 HB2 -0.08 0.01 0.04 -0.04 2.71 2.64 3kasA1 ASP 610 HB3 -0.08 -0.00 0.21 -0.04 2.70 2.79 3kasA1 TYR 611 H -0.30 0.45 0.18 -0.55 8.29 8.06 3kasA1 TYR 611 HA 0.20 0.04 0.33 -0.75 4.56 4.39 3kasA1 TYR 611 HB2 0.16 0.04 0.06 -0.04 3.06 3.28 3kasA1 TYR 611 HB3 0.14 0.11 0.12 -0.04 2.98 3.31 3kasA1 TYR 611 HD2 0.02 0.07 -0.01 -0.04 7.15 7.18 3kasA1 TYR 611 HE2 -0.04 0.08 0.06 -0.04 6.85 6.91 3kasA1 GLU 612 H -0.56 0.12 -0.19 -0.55 8.60 7.42 3kasA1 GLU 612 HA 0.13 0.12 0.47 -0.75 4.29 4.25 3kasA1 GLU 612 HB2 -0.27 -0.00 0.06 -0.04 2.09 1.84 3kasA1 GLU 612 HB3 -0.06 0.01 -0.07 -0.04 1.99 1.83 3kasA1 GLU 612 HG2 -0.03 -0.01 0.04 -0.04 2.34 2.30 3kasA1 GLU 612 HG3 -0.01 0.03 0.00 -0.04 2.34 2.32 3kasA1 ARG 613 H -0.06 0.44 -0.45 -0.55 8.46 7.85 3kasA1 ARG 613 HA -0.04 0.01 0.36 -0.75 4.34 3.91 3kasA1 ARG 613 HB2 -0.26 0.12 -0.07 -0.04 1.90 1.65 3kasA1 ARG 613 HB3 -0.31 -0.07 0.00 -0.04 1.80 1.38 3kasA1 ARG 613 HG2 -0.09 -0.10 0.06 -0.04 1.67 1.49 3kasA1 ARG 613 HG3 -0.15 0.19 0.13 -0.04 1.67 1.80 3kasA1 ARG 613 HD2 -0.05 0.01 0.07 -0.04 3.22 3.21 3kasA1 ARG 613 HD3 -0.03 -0.03 0.04 -0.04 3.22 3.15 3kasA1 TYR 614 H 0.21 0.48 -0.33 -0.55 8.29 8.10 3kasA1 TYR 614 HA -0.13 -0.00 0.51 -0.75 4.56 4.19 3kasA1 TYR 614 HB2 0.33 0.22 0.07 -0.04 3.06 3.64 3kasA1 TYR 614 HB3 -0.14 0.01 0.04 -0.04 2.98 2.86 3kasA1 TYR 614 HD2 -0.32 0.01 0.02 -0.04 7.15 6.81 3kasA1 TYR 614 HE2 -0.38 -0.00 -0.03 -0.04 6.85 6.40 3kasA1 ASN 615 H 0.28 0.51 -0.30 -0.55 8.53 8.48 3kasA1 ASN 615 HA 0.33 0.09 0.70 -0.75 4.76 5.12 3kasA1 ASN 615 HB2 0.24 0.14 0.16 -0.04 2.88 3.38 3kasA1 ASN 615 HB3 0.36 -0.04 0.02 -0.04 2.79 3.10 3kasA1 ASN 615 HD21 -0.00 0.02 0.06 -0.04 7.03 7.06 3kasA1 ASN 615 HD22 0.13 0.01 0.10 -0.04 7.74 7.94 3kasA1 SER 616 H 0.11 0.29 -0.07 -0.55 8.46 8.23 3kasA1 SER 616 HA 0.09 0.03 0.41 -0.75 4.49 4.27 3kasA1 SER 616 HB2 0.02 0.09 0.09 -0.04 3.95 4.11 3kasA1 SER 616 HB3 0.04 -0.02 0.06 -0.04 3.93 3.98 3kasA1 GLN 617 H 0.03 0.31 -0.15 -0.55 8.47 8.12 3kasA1 GLN 617 HA 0.09 0.05 0.42 -0.75 4.36 4.18 3kasA1 GLN 617 HB2 -0.09 0.07 0.15 -0.04 2.15 2.24 3kasA1 GLN 617 HB3 -0.22 0.01 0.02 -0.04 2.02 1.79 3kasA1 GLN 617 HG2 -0.13 0.11 0.08 -0.04 2.40 2.42 3kasA1 GLN 617 HG3 -0.42 -0.05 -0.01 -0.04 2.39 1.87 3kasA1 GLN 617 HE21 0.20 0.07 0.00 -0.04 6.97 7.21 3kasA1 GLN 617 HE22 -0.03 -0.02 -0.00 -0.04 7.69 7.60 3kasA1 LEU 618 H 0.14 0.59 -0.12 -0.55 8.37 8.44 3kasA1 LEU 618 HA 0.28 0.01 0.48 -0.75 4.35 4.37 3kasA1 LEU 618 HB2 0.18 0.11 0.22 -0.04 1.64 2.10 3kasA1 LEU 618 HB3 0.19 -0.07 0.04 -0.04 1.64 1.75 3kasA1 LEU 618 HG 0.06 0.08 0.12 -0.04 1.64 1.86 3kasA1 LEU 618 HD13 -0.12 -0.00 0.01 -0.04 0.93 0.77 3kasA1 LEU 618 HD23 0.07 -0.02 0.02 -0.04 0.89 0.93 3kasA1 LEU 619 H 0.15 0.72 -0.13 -0.55 8.37 8.56 3kasA1 LEU 619 HA 0.09 -0.03 0.44 -0.75 4.35 4.10 3kasA1 LEU 619 HB2 0.09 0.01 0.10 -0.04 1.64 1.80 3kasA1 LEU 619 HB3 0.09 0.10 0.23 -0.04 1.64 2.03 3kasA1 LEU 619 HG 0.04 0.02 -0.31 -0.04 1.64 1.35 3kasA1 LEU 619 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 3kasA1 LEU 619 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 3kasA1 SER 620 H 0.11 0.85 0.02 -0.55 8.46 8.90 3kasA1 SER 620 HA 0.06 -0.03 0.43 -0.75 4.49 4.20 3kasA1 SER 620 HB2 0.08 -0.04 0.12 -0.04 3.95 4.07 3kasA1 SER 620 HB3 0.13 0.13 0.20 -0.04 3.93 4.35 3kasA1 PHE 621 H 0.27 0.48 -0.35 -0.55 8.34 8.18 3kasA1 PHE 621 HA 0.04 0.03 0.43 -0.75 4.62 4.36 3kasA1 PHE 621 HB2 0.01 -0.01 0.08 -0.04 3.15 3.19 3kasA1 PHE 621 HB3 0.04 0.11 0.22 -0.04 3.06 3.39 3kasA1 PHE 621 HD2 -0.03 0.02 -0.03 -0.04 7.28 7.20 3kasA1 PHE 621 HE2 -0.05 0.03 -0.05 -0.04 7.38 7.26 3kasA1 PHE 621 HZ -0.07 0.00 -0.06 -0.04 7.32 7.15 3kasA1 VAL 622 H 0.11 0.75 0.12 -0.55 8.24 8.68 3kasA1 VAL 622 HA -0.38 -0.02 0.55 -0.75 4.13 3.52 3kasA1 VAL 622 HB 0.05 0.10 0.15 -0.04 2.12 2.39 3kasA1 VAL 622 HG13 0.09 -0.03 -0.08 -0.04 0.97 0.91 3kasA1 VAL 622 HG23 0.20 0.02 0.04 -0.04 0.95 1.17 3kasA1 ARG 623 H -0.01 0.84 -0.17 -0.55 8.46 8.57 3kasA1 ARG 623 HA -0.03 -0.05 0.33 -0.75 4.34 3.84 3kasA1 ARG 623 HB2 0.01 0.09 0.05 -0.04 1.90 2.01 3kasA1 ARG 623 HB3 0.01 0.14 0.09 -0.04 1.80 2.00 3kasA1 ARG 623 HG2 -0.01 -0.00 -0.11 -0.04 1.67 1.51 3kasA1 ARG 623 HG3 -0.02 -0.06 0.01 -0.04 1.67 1.57 3kasA1 ARG 623 HD2 0.01 0.02 -0.04 -0.04 3.22 3.18 3kasA1 ARG 623 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.10 3kasA1 ASP 624 H -0.05 0.44 -0.31 -0.55 8.40 7.94 3kasA1 ASP 624 HA 0.00 0.02 0.50 -0.75 4.63 4.40 3kasA1 ASP 624 HB2 -0.03 0.18 0.23 -0.04 2.71 3.04 3kasA1 ASP 624 HB3 0.05 -0.07 -0.02 -0.04 2.70 2.62 3kasA1 LEU 625 H -0.25 0.55 -0.04 -0.55 8.37 8.09 3kasA1 LEU 625 HA 0.05 0.02 0.30 -0.75 4.35 3.96 3kasA1 LEU 625 HB2 -0.58 0.05 0.09 -0.04 1.64 1.16 3kasA1 LEU 625 HB3 -0.26 0.05 0.18 -0.04 1.64 1.57 3kasA1 LEU 625 HG 0.01 -0.06 -0.22 -0.04 1.64 1.33 3kasA1 LEU 625 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.89 3kasA1 LEU 625 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.71 3kasA1 ASN 626 H -0.02 0.82 -0.19 -0.55 8.53 8.59 3kasA1 ASN 626 HA 0.07 -0.07 0.38 -0.75 4.76 4.38 3kasA1 ASN 626 HB2 -0.02 0.20 0.07 -0.04 2.88 3.10 3kasA1 ASN 626 HB3 -0.01 -0.07 0.08 -0.04 2.79 2.75 3kasA1 ASN 626 HD21 -0.23 -0.06 -0.04 -0.04 7.03 6.66 3kasA1 ASN 626 HD22 -0.09 0.02 -0.05 -0.04 7.74 7.58 3kasA1 GLN 627 H 0.01 0.59 -0.72 -0.55 8.47 7.81 3kasA1 GLN 627 HA -0.13 0.03 0.65 -0.75 4.36 4.16 3kasA1 GLN 627 HB2 -0.22 0.26 0.15 -0.04 2.15 2.29 3kasA1 GLN 627 HB3 -0.35 -0.10 0.22 -0.04 2.02 1.75 3kasA1 GLN 627 HG2 -0.11 -0.09 0.07 -0.04 2.40 2.23 3kasA1 GLN 627 HG3 -0.07 0.12 0.05 -0.04 2.39 2.46 3kasA1 GLN 627 HE21 -0.02 -0.05 0.00 -0.04 6.97 6.86 3kasA1 GLN 627 HE22 -0.04 -0.02 -0.00 -0.04 7.69 7.59 3kasA1 TYR 628 H 0.08 0.22 -0.63 -0.55 8.29 7.42 3kasA1 TYR 628 HA -0.07 0.12 0.76 -0.75 4.56 4.62 3kasA1 TYR 628 HB2 -0.07 0.16 0.03 -0.04 3.06 3.14 3kasA1 TYR 628 HB3 -0.12 -0.14 0.18 -0.04 2.98 2.85 3kasA1 TYR 628 HD2 -0.10 0.07 -0.03 -0.04 7.15 7.05 3kasA1 TYR 628 HE2 -0.06 0.00 -0.08 -0.04 6.85 6.67 3kasA1 ARG 629 H 0.02 0.44 -0.01 -0.55 8.46 8.36 3kasA1 ARG 629 HA 0.05 0.06 0.32 -0.75 4.34 4.01 3kasA1 ARG 629 HB2 0.01 0.02 0.06 -0.04 1.90 1.95 3kasA1 ARG 629 HB3 0.04 -0.03 0.14 -0.04 1.80 1.91 3kasA1 ARG 629 HG2 0.09 -0.08 0.10 -0.04 1.67 1.74 3kasA1 ARG 629 HG3 0.03 0.52 0.30 -0.04 1.67 2.48 3kasA1 ARG 629 HD2 0.01 0.07 0.11 -0.04 3.22 3.37 3kasA1 ARG 629 HD3 0.01 -0.03 0.06 -0.04 3.22 3.23 3kasA1 ALA 630 H -0.00 0.01 -0.79 -0.55 8.40 7.07 3kasA1 ALA 630 HA -0.02 0.14 0.66 -0.75 4.34 4.37 3kasA1 ALA 630 HB3 -0.03 0.02 0.03 -0.04 1.41 1.39 3kasA1 ASP 631 H 0.00 0.14 0.02 -0.55 8.40 8.01 3kasA1 ASP 631 HA -0.07 0.05 0.40 -0.75 4.63 4.26 3kasA1 ASP 631 HB2 -0.06 0.09 0.09 -0.04 2.71 2.79 3kasA1 ASP 631 HB3 -0.19 0.04 0.07 -0.04 2.70 2.57 3kasA1 ILE 632 H -0.01 0.31 -0.46 -0.55 8.25 7.54 3kasA1 ILE 632 HA -0.03 0.10 0.49 -0.75 4.18 3.99 3kasA1 ILE 632 HB 0.01 0.05 -0.08 -0.04 1.89 1.83 3kasA1 ILE 632 HG12 0.02 0.34 -0.07 -0.04 1.49 1.74 3kasA1 ILE 632 HG13 0.05 -0.07 -0.16 -0.04 1.21 1.00 3kasA1 ILE 632 HG23 0.03 0.07 -0.15 -0.04 0.93 0.84 3kasA1 ILE 632 HD13 0.03 -0.00 -0.15 -0.04 0.88 0.72 3kasA1 LYS 633 H -0.02 0.30 -0.34 -0.55 8.42 7.80 3kasA1 LYS 633 HA -0.02 0.10 0.68 -0.75 4.32 4.32 3kasA1 LYS 633 HB2 -0.02 0.16 0.24 -0.04 1.87 2.21 3kasA1 LYS 633 HB3 -0.02 -0.06 0.07 -0.04 1.79 1.74 3kasA1 LYS 633 HG2 -0.01 0.31 0.27 -0.04 1.46 2.00 3kasA1 LYS 633 HG3 -0.01 -0.08 0.15 -0.04 1.46 1.48 3kasA1 LYS 633 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 3kasA1 LYS 633 HD3 -0.00 -0.03 0.06 -0.04 1.68 1.67 3kasA1 LYS 633 HE2 -0.01 -0.02 0.04 -0.04 2.99 2.96 3kasA1 LYS 633 HE3 -0.02 -0.01 0.05 -0.04 2.99 2.97 3kasA1 GLU 634 H -0.03 0.38 -0.02 -0.55 8.60 8.37 3kasA1 GLU 634 HA -0.02 0.03 0.29 -0.75 4.29 3.84 3kasA1 GLU 634 HB2 -0.05 0.09 0.05 -0.04 2.09 2.14 3kasA1 GLU 634 HB3 -0.03 -0.01 0.16 -0.04 1.99 2.08 3kasA1 GLU 634 HG2 -0.03 -0.02 0.03 -0.04 2.34 2.28 3kasA1 GLU 634 HG3 -0.03 0.06 0.06 -0.04 2.34 2.39 3kasA1 MET 635 H -0.02 0.05 -1.30 -0.55 8.47 6.66 3kasA1 MET 635 HA 0.01 0.18 0.88 -0.75 4.52 4.84 3kasA1 MET 635 HB2 0.02 0.02 -0.00 -0.04 2.15 2.15 3kasA1 MET 635 HB3 0.06 -0.06 0.11 -0.04 2.03 2.10 3kasA1 MET 635 HG2 0.05 -0.03 -0.06 -0.04 2.63 2.55 3kasA1 MET 635 HG3 -0.03 -0.00 -0.43 -0.04 2.56 2.06 3kasA1 MET 635 HE3 0.21 -0.04 -0.00 -0.04 2.10 2.22 3kasA1 GLY 636 H -0.02 0.60 0.06 -0.55 8.43 8.52 3kasA1 GLY 636 HA2 -0.03 0.01 0.35 -0.51 4.01 3.83 3kasA1 GLY 636 HA3 -0.03 0.04 0.44 -0.51 4.01 3.95 3kasA1 LEU 637 H -0.02 0.34 -0.07 -0.55 8.37 8.07 3kasA1 LEU 637 HA -0.10 0.09 0.78 -0.75 4.35 4.36 3kasA1 LEU 637 HB2 0.03 0.02 0.03 -0.04 1.64 1.68 3kasA1 LEU 637 HB3 -0.05 -0.01 -0.02 -0.04 1.64 1.52 3kasA1 LEU 637 HG 0.04 0.06 -0.24 -0.04 1.64 1.46 3kasA1 LEU 637 HD13 0.22 -0.01 -0.04 -0.04 0.93 1.05 3kasA1 LEU 637 HD23 -0.06 0.01 -0.14 -0.04 0.89 0.66 3kasA1 SER 638 H -0.21 0.17 0.22 -0.55 8.46 8.09 3kasA1 SER 638 HA -0.12 0.20 0.84 -0.75 4.49 4.66 3kasA1 SER 638 HB2 -0.16 0.13 0.07 -0.04 3.95 3.96 3kasA1 SER 638 HB3 -0.31 0.03 0.16 -0.04 3.93 3.77 3kasA1 LEU 639 H -0.20 0.24 0.11 -0.55 8.37 7.97 3kasA1 LEU 639 HA -0.27 0.24 0.82 -0.75 4.35 4.39 3kasA1 LEU 639 HB2 -0.45 0.03 0.06 -0.04 1.64 1.24 3kasA1 LEU 639 HB3 -0.69 -0.04 0.16 -0.04 1.64 1.03 3kasA1 LEU 639 HG -0.07 0.04 -0.16 -0.04 1.64 1.40 3kasA1 LEU 639 HD13 0.04 0.02 -0.10 -0.04 0.93 0.85 3kasA1 LEU 639 HD23 -0.05 0.03 -0.06 -0.04 0.89 0.76 3kasA1 GLN 640 H -0.25 0.12 -0.29 -0.55 8.47 7.51 3kasA1 GLN 640 HA -0.11 0.09 0.26 -0.75 4.36 3.85 3kasA1 GLN 640 HB2 -0.04 0.01 0.10 -0.04 2.15 2.18 3kasA1 GLN 640 HB3 -0.03 0.04 0.04 -0.04 2.02 2.03 3kasA1 GLN 640 HG2 0.12 0.06 -0.00 -0.04 2.40 2.53 3kasA1 GLN 640 HG3 0.23 0.02 -0.12 -0.04 2.39 2.48 3kasA1 GLN 640 HE21 0.32 0.04 -0.00 -0.04 6.97 7.29 3kasA1 GLN 640 HE22 0.12 -0.02 0.02 -0.04 7.69 7.76 3kasA1 TRP 641 H -0.03 0.16 -0.16 -0.55 7.97 7.39 3kasA1 TRP 641 HA -0.03 0.11 0.47 -0.75 4.62 4.42 3kasA1 TRP 641 HB2 -0.14 0.03 0.03 -0.04 3.23 3.11 3kasA1 TRP 641 HB3 -0.09 0.07 0.02 -0.04 3.23 3.19 3kasA1 TRP 641 HD1 -0.02 -0.08 -0.22 -0.04 7.22 6.86 3kasA1 TRP 641 HE1 -0.00 0.02 -0.03 -0.04 10.20 10.15 3kasA1 TRP 641 HE3 -0.14 0.02 -0.01 -0.04 7.59 7.42 3kasA1 TRP 641 HZ2 0.01 0.01 -0.00 -0.04 7.44 7.41 3kasA1 TRP 641 HZ3 0.03 0.03 0.00 -0.04 7.13 7.15 3kasA1 TRP 641 HH2 0.03 0.02 0.00 -0.04 7.19 7.20 3kasA1 LEU 642 H -0.05 0.14 -0.39 -0.55 8.37 7.52 3kasA1 LEU 642 HA 0.06 0.12 0.61 -0.75 4.35 4.39 3kasA1 LEU 642 HB2 -0.05 0.04 0.08 -0.04 1.64 1.67 3kasA1 LEU 642 HB3 -0.17 0.12 0.13 -0.04 1.64 1.69 3kasA1 LEU 642 HG 0.15 -0.03 -0.30 -0.04 1.64 1.43 3kasA1 LEU 642 HD13 0.14 0.00 0.00 -0.04 0.93 1.03 3kasA1 LEU 642 HD23 0.06 0.01 -0.03 -0.04 0.89 0.89 3kasA1 TYR 643 H -0.15 0.46 -0.00 -0.55 8.29 8.05 3kasA1 TYR 643 HA 0.07 0.04 0.46 -0.75 4.56 4.37 3kasA1 TYR 643 HB2 0.07 0.10 0.13 -0.04 3.06 3.32 3kasA1 TYR 643 HB3 0.05 -0.02 0.02 -0.04 2.98 2.99 3kasA1 TYR 643 HD2 0.03 -0.02 -0.04 -0.04 7.15 7.08 3kasA1 TYR 643 HE2 -0.00 0.00 -0.04 -0.04 6.85 6.77 3kasA1 SER 644 H 0.19 0.47 -0.22 -0.55 8.46 8.35 3kasA1 SER 644 HA 0.14 0.00 0.40 -0.75 4.49 4.27 3kasA1 SER 644 HB2 0.14 0.01 0.10 -0.04 3.95 4.17 3kasA1 SER 644 HB3 0.11 0.10 0.12 -0.04 3.93 4.21 3kasA1 ALA 645 H 0.13 0.36 -0.27 -0.55 8.40 8.07 3kasA1 ALA 645 HA 0.11 0.04 0.51 -0.75 4.34 4.25 3kasA1 ALA 645 HB3 0.11 0.03 0.10 -0.04 1.41 1.61 3kasA1 ARG 646 H 0.18 0.55 -0.08 -0.55 8.46 8.56 3kasA1 ARG 646 HA 0.23 0.02 0.41 -0.75 4.34 4.25 3kasA1 ARG 646 HB2 0.20 0.03 0.12 -0.04 1.90 2.21 3kasA1 ARG 646 HB3 0.18 0.09 0.16 -0.04 1.80 2.19 3kasA1 ARG 646 HG2 0.19 -0.03 -0.14 -0.04 1.67 1.65 3kasA1 ARG 646 HG3 0.20 -0.04 0.02 -0.04 1.67 1.82 3kasA1 ARG 646 HD2 0.14 -0.05 -0.26 -0.04 3.22 3.01 3kasA1 ARG 646 HD3 0.16 0.03 -0.09 -0.04 3.22 3.28 3kasA1 GLY 647 H 0.16 0.67 -0.06 -0.55 8.43 8.66 3kasA1 GLY 647 HA2 0.15 -0.03 0.45 -0.51 4.01 4.07 3kasA1 GLY 647 HA3 0.12 0.05 0.31 -0.51 4.01 3.98 3kasA1 ASP 648 H 0.15 0.65 -0.14 -0.55 8.40 8.51 3kasA1 ASP 648 HA 0.10 -0.03 0.44 -0.75 4.63 4.39 3kasA1 ASP 648 HB2 0.12 0.13 0.24 -0.04 2.71 3.15 3kasA1 ASP 648 HB3 0.07 -0.02 0.02 -0.04 2.70 2.73 3kasA1 PHE 649 H 0.32 0.58 -0.13 -0.55 8.34 8.57 3kasA1 PHE 649 HA 0.08 0.08 0.63 -0.75 4.62 4.65 3kasA1 PHE 649 HB2 0.15 0.09 0.12 -0.04 3.15 3.47 3kasA1 PHE 649 HB3 0.20 0.05 0.15 -0.04 3.06 3.41 3kasA1 PHE 649 HD2 0.14 0.01 -0.20 -0.04 7.28 7.20 3kasA1 PHE 649 HE2 0.11 0.00 -0.14 -0.04 7.38 7.31 3kasA1 PHE 649 HZ 0.30 -0.02 -0.05 -0.04 7.32 7.52 3kasA1 PHE 650 H 0.42 0.57 -0.07 -0.55 8.34 8.70 3kasA1 PHE 650 HA 0.14 -0.05 0.40 -0.75 4.62 4.36 3kasA1 PHE 650 HB2 0.16 0.01 0.16 -0.04 3.15 3.43 3kasA1 PHE 650 HB3 0.10 0.19 0.23 -0.04 3.06 3.54 3kasA1 PHE 650 HD2 0.09 0.02 -0.09 -0.04 7.28 7.26 3kasA1 PHE 650 HE2 0.06 -0.01 -0.03 -0.04 7.38 7.35 3kasA1 PHE 650 HZ 0.05 -0.01 -0.02 -0.04 7.32 7.30 3kasA1 ARG 651 H 0.24 0.66 -0.02 -0.55 8.46 8.78 3kasA1 ARG 651 HA 0.06 -0.05 0.47 -0.75 4.34 4.06 3kasA1 ARG 651 HB2 0.09 0.09 0.16 -0.04 1.90 2.21 3kasA1 ARG 651 HB3 0.02 0.05 -0.06 -0.04 1.80 1.77 3kasA1 ARG 651 HG2 0.09 -0.04 0.04 -0.04 1.67 1.71 3kasA1 ARG 651 HG3 0.18 -0.03 0.03 -0.04 1.67 1.80 3kasA1 ARG 651 HD2 0.05 0.06 -0.02 -0.04 3.22 3.26 3kasA1 ARG 651 HD3 0.07 -0.05 -0.02 -0.04 3.22 3.18 3kasA1 ALA 652 H -0.07 0.50 -0.30 -0.55 8.40 7.99 3kasA1 ALA 652 HA -0.13 0.03 0.31 -0.75 4.34 3.79 3kasA1 ALA 652 HB3 -0.24 0.02 0.11 -0.04 1.41 1.27 3kasA1 THR 653 H -0.32 0.64 -0.05 -0.55 8.28 8.00 3kasA1 THR 653 HA -0.18 0.07 0.46 -0.75 4.39 3.98 3kasA1 THR 653 HB 0.25 -0.16 -0.00 -0.04 4.32 4.37 3kasA1 THR 653 HG23 -0.29 0.08 -0.04 -0.04 1.22 0.94 3kasA1 SER 654 H -0.27 0.64 -0.09 -0.55 8.46 8.20 3kasA1 SER 654 HA -0.11 -0.06 0.40 -0.75 4.49 3.96 3kasA1 SER 654 HB2 -0.17 0.16 0.21 -0.04 3.95 4.11 3kasA1 SER 654 HB3 -0.07 -0.05 -0.03 -0.04 3.93 3.75 3kasA1 ARG 655 H -0.09 0.70 -0.12 -0.55 8.46 8.40 3kasA1 ARG 655 HA -0.04 -0.04 0.51 -0.75 4.34 4.01 3kasA1 ARG 655 HB2 -0.05 -0.05 0.11 -0.04 1.90 1.87 3kasA1 ARG 655 HB3 -0.10 0.22 0.18 -0.04 1.80 2.06 3kasA1 ARG 655 HG2 -0.10 -0.01 -0.31 -0.04 1.67 1.21 3kasA1 ARG 655 HG3 -0.07 -0.12 0.03 -0.04 1.67 1.48 3kasA1 ARG 655 HD2 -0.12 0.10 0.06 -0.04 3.22 3.21 3kasA1 ARG 655 HD3 -0.12 -0.02 0.05 -0.04 3.22 3.10 3kasA1 LEU 656 H -0.10 0.47 -0.24 -0.55 8.37 7.95 3kasA1 LEU 656 HA -0.14 0.02 0.40 -0.75 4.35 3.88 3kasA1 LEU 656 HB2 -0.26 0.19 0.16 -0.04 1.64 1.69 3kasA1 LEU 656 HB3 -0.25 0.05 0.21 -0.04 1.64 1.61 3kasA1 LEU 656 HG -0.00 -0.10 -0.12 -0.04 1.64 1.38 3kasA1 LEU 656 HD13 -0.32 0.01 0.11 -0.04 0.93 0.69 3kasA1 LEU 656 HD23 -0.81 -0.00 0.01 -0.04 0.89 0.05 3kasA1 THR 657 H 0.10 0.55 -0.09 -0.55 8.28 8.29 3kasA1 THR 657 HA 0.34 0.01 0.50 -0.75 4.39 4.50 3kasA1 THR 657 HB 0.06 0.11 0.16 -0.04 4.32 4.62 3kasA1 THR 657 HG23 0.06 -0.02 -0.08 -0.04 1.22 1.14 3kasA1 THR 658 H 0.03 0.55 -0.10 -0.55 8.28 8.21 3kasA1 THR 658 HA 0.04 -0.03 0.45 -0.75 4.39 4.10 3kasA1 THR 658 HB -0.00 0.19 0.22 -0.04 4.32 4.69 3kasA1 THR 658 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.06 3kasA1 ASP 659 H -0.02 0.68 -0.09 -0.55 8.40 8.42 3kasA1 ASP 659 HA -0.04 -0.03 0.40 -0.75 4.63 4.20 3kasA1 ASP 659 HB2 -0.17 0.13 0.18 -0.04 2.71 2.81 3kasA1 ASP 659 HB3 -0.20 -0.06 -0.01 -0.04 2.70 2.38 3kasA1 PHE 660 H 0.09 0.56 -0.16 -0.55 8.34 8.28 3kasA1 PHE 660 HA -0.00 -0.02 0.48 -0.75 4.62 4.32 3kasA1 PHE 660 HB2 0.04 0.14 0.25 -0.04 3.15 3.54 3kasA1 PHE 660 HB3 0.02 -0.07 -0.01 -0.04 3.06 2.97 3kasA1 PHE 660 HD2 0.04 0.04 0.01 -0.04 7.28 7.32 3kasA1 PHE 660 HE2 -0.04 0.00 0.01 -0.04 7.38 7.31 3kasA1 PHE 660 HZ -0.02 0.03 -0.23 -0.04 7.32 7.06 3kasA1 GLY 661 H 0.14 0.57 -0.05 -0.55 8.43 8.55 3kasA1 GLY 661 HA2 0.08 -0.04 0.44 -0.51 4.01 3.97 3kasA1 GLY 661 HA3 0.06 -0.02 0.34 -0.51 4.01 3.89 3kasA1 ASN 662 H 0.04 0.53 -0.18 -0.55 8.53 8.38 3kasA1 ASN 662 HA 0.02 0.04 0.54 -0.75 4.76 4.61 3kasA1 ASN 662 HB2 0.00 0.08 0.07 -0.04 2.88 2.99 3kasA1 ASN 662 HB3 0.01 -0.10 0.11 -0.04 2.79 2.77 3kasA1 ASN 662 HD21 0.01 -0.07 -0.02 -0.04 7.03 6.91 3kasA1 ASN 662 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.64 3kasA1 ALA 663 H 0.04 0.37 -0.50 -0.55 8.40 7.76 3kasA1 ALA 663 HA 0.00 -0.01 0.63 -0.75 4.34 4.21 3kasA1 ALA 663 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 3kasA1 GLU 664 H 0.02 0.10 0.17 -0.55 8.60 8.34 3kasA1 GLU 664 HA 0.03 0.16 0.72 -0.75 4.29 4.44 3kasA1 GLU 664 HB2 0.02 -0.13 0.21 -0.04 2.09 2.15 3kasA1 GLU 664 HB3 0.02 0.03 0.11 -0.04 1.99 2.11 3kasA1 GLU 664 HG2 0.01 0.00 0.08 -0.04 2.34 2.40 3kasA1 GLU 664 HG3 0.02 0.14 0.06 -0.04 2.34 2.51 3kasA1 LYS 665 H 0.03 0.28 0.16 -0.55 8.42 8.34 3kasA1 LYS 665 HA 0.04 0.09 0.14 -0.75 4.32 3.84 3kasA1 LYS 665 HB2 0.02 -0.01 0.03 -0.04 1.87 1.87 3kasA1 LYS 665 HB3 0.02 -0.02 0.11 -0.04 1.79 1.86 3kasA1 LYS 665 HG2 0.03 0.03 0.17 -0.04 1.46 1.65 3kasA1 LYS 665 HG3 0.03 -0.03 0.06 -0.04 1.46 1.48 3kasA1 LYS 665 HD2 0.06 -0.09 0.00 -0.04 1.69 1.61 3kasA1 LYS 665 HD3 0.07 -0.02 -0.11 -0.04 1.68 1.58 3kasA1 LYS 665 HE2 0.06 0.37 0.11 -0.04 2.99 3.48 3kasA1 LYS 665 HE3 0.04 -0.11 0.06 -0.04 2.99 2.94 3kasA1 THR 666 H 0.02 -0.01 -0.68 -0.55 8.28 7.06 3kasA1 THR 666 HA 0.01 0.22 0.70 -0.75 4.39 4.57 3kasA1 THR 666 HB 0.01 0.03 0.14 -0.04 4.32 4.46 3kasA1 THR 666 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.14 3kasA1 ASP 667 H 0.03 0.75 -0.08 -0.55 8.40 8.55 3kasA1 ASP 667 HA 0.04 0.15 0.89 -0.75 4.63 4.95 3kasA1 ASP 667 HB2 0.03 0.02 0.13 -0.04 2.71 2.85 3kasA1 ASP 667 HB3 0.04 0.09 0.31 -0.04 2.70 3.10 3kasA1 ARG 668 H 0.05 0.31 0.13 -0.55 8.46 8.39 3kasA1 ARG 668 HA 0.03 0.11 0.17 -0.75 4.34 3.89 3kasA1 ARG 668 HB2 0.01 0.05 0.10 -0.04 1.90 2.03 3kasA1 ARG 668 HB3 0.02 0.09 0.08 -0.04 1.80 1.96 3kasA1 ARG 668 HG2 0.06 -0.06 0.11 -0.04 1.67 1.75 3kasA1 ARG 668 HG3 0.09 -0.01 -0.11 -0.04 1.67 1.61 3kasA1 ARG 668 HD2 0.02 0.06 0.03 -0.04 3.22 3.29 3kasA1 ARG 668 HD3 0.03 0.03 0.06 -0.04 3.22 3.30 3kasA1 PHE 669 H 0.20 0.02 -0.37 -0.55 8.34 7.64 3kasA1 PHE 669 HA -0.02 0.16 0.57 -0.75 4.62 4.58 3kasA1 PHE 669 HB2 -0.02 -0.02 0.10 -0.04 3.15 3.18 3kasA1 PHE 669 HB3 -0.02 -0.00 0.03 -0.04 3.06 3.03 3kasA1 PHE 669 HD2 -0.02 -0.00 -0.04 -0.04 7.28 7.17 3kasA1 PHE 669 HE2 -0.01 0.02 -0.00 -0.04 7.38 7.34 3kasA1 PHE 669 HZ -0.01 0.01 0.00 -0.04 7.32 7.28 3kasA1 VAL 670 H 0.12 0.13 -0.01 -0.55 8.24 7.93 3kasA1 VAL 670 HA 0.00 0.08 0.51 -0.75 4.13 3.97 3kasA1 VAL 670 HB 0.04 -0.02 0.13 -0.04 2.12 2.23 3kasA1 VAL 670 HG13 0.03 -0.03 0.14 -0.04 0.97 1.07 3kasA1 VAL 670 HG23 -0.05 0.01 -0.07 -0.04 0.95 0.80 3kasA1 MET 671 H 0.01 0.48 -0.11 -0.55 8.47 8.31 3kasA1 MET 671 HA 0.00 0.03 0.46 -0.75 4.52 4.27 3kasA1 MET 671 HB2 0.01 0.02 0.01 -0.04 2.15 2.15 3kasA1 MET 671 HB3 0.06 0.10 -0.02 -0.04 2.03 2.12 3kasA1 MET 671 HG2 0.03 0.16 -0.08 -0.04 2.63 2.71 3kasA1 MET 671 HG3 0.04 0.11 -0.13 -0.04 2.56 2.54 3kasA1 MET 671 HE3 0.22 0.00 -0.13 -0.04 2.10 2.15 3kasA1 LYS 672 H -0.05 0.48 -0.22 -0.55 8.42 8.07 3kasA1 LYS 672 HA -0.06 0.03 0.44 -0.75 4.32 3.97 3kasA1 LYS 672 HB2 -0.13 0.04 0.18 -0.04 1.87 1.92 3kasA1 LYS 672 HB3 -0.22 0.09 0.29 -0.04 1.79 1.91 3kasA1 LYS 672 HG2 -0.29 -0.04 0.01 -0.04 1.46 1.10 3kasA1 LYS 672 HG3 -0.20 0.00 -0.33 -0.04 1.46 0.89 3kasA1 LYS 672 HD2 -0.11 0.00 -0.03 -0.04 1.69 1.52 3kasA1 LYS 672 HD3 -0.06 -0.04 0.04 -0.04 1.68 1.59 3kasA1 LYS 672 HE2 -0.15 0.03 0.04 -0.04 2.99 2.87 3kasA1 LYS 672 HE3 -0.17 -0.02 0.01 -0.04 2.99 2.77 3kasA1 LYS 673 H -0.16 0.43 -0.23 -0.55 8.42 7.91 3kasA1 LYS 673 HA -0.14 0.02 0.38 -0.75 4.32 3.83 3kasA1 LYS 673 HB2 -0.17 0.04 0.15 -0.04 1.87 1.86 3kasA1 LYS 673 HB3 -0.12 0.09 0.15 -0.04 1.79 1.87 3kasA1 LYS 673 HG2 -0.12 -0.00 0.05 -0.04 1.46 1.35 3kasA1 LYS 673 HG3 -0.10 -0.05 0.02 -0.04 1.46 1.30 3kasA1 LYS 673 HD2 -0.10 -0.02 -0.02 -0.04 1.69 1.51 3kasA1 LYS 673 HD3 -0.15 0.03 -0.20 -0.04 1.68 1.32 3kasA1 LYS 673 HE2 -0.07 -0.04 -0.01 -0.04 2.99 2.83 3kasA1 LYS 673 HE3 -0.11 -0.02 -0.02 -0.04 2.99 2.80 3kasA1 LEU 674 H -0.16 0.53 -0.07 -0.55 8.37 8.12 3kasA1 LEU 674 HA -0.29 0.05 0.60 -0.75 4.35 3.96 3kasA1 LEU 674 HB2 -0.43 0.04 0.17 -0.04 1.64 1.39 3kasA1 LEU 674 HB3 -1.51 -0.06 0.06 -0.04 1.64 0.09 3kasA1 LEU 674 HG -0.29 0.17 0.07 -0.04 1.64 1.55 3kasA1 LEU 674 HD13 -0.55 -0.02 -0.18 -0.04 0.93 0.14 3kasA1 LEU 674 HD23 -0.39 -0.01 -0.02 -0.04 0.89 0.43 3kasA1 ASN 675 H 0.00 0.99 0.06 -0.55 8.53 9.04 3kasA1 ASN 675 HA 0.18 -0.07 0.56 -0.75 4.76 4.68 3kasA1 ASN 675 HB2 0.02 0.13 0.16 -0.04 2.88 3.15 3kasA1 ASN 675 HB3 0.00 -0.03 0.03 -0.04 2.79 2.74 3kasA1 ASN 675 HD21 0.04 0.48 0.18 -0.04 7.03 7.69 3kasA1 ASN 675 HD22 0.01 -0.05 -0.10 -0.04 7.74 7.56 3kasA1 ASP 676 H -0.03 0.71 -0.09 -0.55 8.40 8.44 3kasA1 ASP 676 HA -0.03 0.04 0.44 -0.75 4.63 4.32 3kasA1 ASP 676 HB2 -0.06 0.09 0.15 -0.04 2.71 2.84 3kasA1 ASP 676 HB3 -0.05 -0.03 0.01 -0.04 2.70 2.58 3kasA1 ARG 677 H -0.07 0.36 -0.26 -0.55 8.46 7.95 3kasA1 ARG 677 HA -0.04 0.08 0.53 -0.75 4.34 4.15 3kasA1 ARG 677 HB2 -0.13 0.10 0.22 -0.04 1.90 2.04 3kasA1 ARG 677 HB3 -0.12 -0.01 0.12 -0.04 1.80 1.75 3kasA1 ARG 677 HG2 -0.10 -0.06 0.08 -0.04 1.67 1.56 3kasA1 ARG 677 HG3 -0.15 0.15 0.17 -0.04 1.67 1.80 3kasA1 ARG 677 HD2 -0.13 0.09 0.08 -0.04 3.22 3.23 3kasA1 ARG 677 HD3 -0.14 -0.11 0.02 -0.04 3.22 2.95 3kasA1 VAL 678 H 0.02 0.43 -0.12 -0.55 8.24 8.02 3kasA1 VAL 678 HA 0.01 -0.03 0.49 -0.75 4.13 3.85 3kasA1 VAL 678 HB 0.10 0.17 0.24 -0.04 2.12 2.60 3kasA1 VAL 678 HG13 0.19 -0.04 0.01 -0.04 0.97 1.09 3kasA1 VAL 678 HG23 0.17 0.03 0.13 -0.04 0.95 1.24 3kasA1 MET 679 H 0.02 0.52 -0.16 -0.55 8.47 8.31 3kasA1 MET 679 HA 0.09 -0.04 0.42 -0.75 4.52 4.23 3kasA1 MET 679 HB2 -0.04 0.08 0.18 -0.04 2.15 2.32 3kasA1 MET 679 HB3 -0.06 0.10 0.02 -0.04 2.03 2.04 3kasA1 MET 679 HG2 0.05 0.06 0.05 -0.04 2.63 2.76 3kasA1 MET 679 HG3 0.00 -0.12 0.02 -0.04 2.56 2.42 3kasA1 MET 679 HE3 -0.07 -0.01 -0.13 -0.04 2.10 1.85 3kasA1 ARG 680 H 0.05 0.30 -0.66 -0.55 8.46 7.60 3kasA1 ARG 680 HA 0.09 0.18 0.77 -0.75 4.34 4.63 3kasA1 ARG 680 HB2 0.08 0.15 0.08 -0.04 1.90 2.17 3kasA1 ARG 680 HB3 -0.03 -0.09 0.07 -0.04 1.80 1.71 3kasA1 ARG 680 HG2 -0.01 -0.03 -0.06 -0.04 1.67 1.52 3kasA1 ARG 680 HG3 -0.02 0.19 -0.06 -0.04 1.67 1.74 3kasA1 ARG 680 HD2 0.03 0.02 -0.02 -0.04 3.22 3.22 3kasA1 ARG 680 HD3 0.09 -0.07 -0.01 -0.04 3.22 3.19 3kasA1 VAL 681 H 0.10 0.33 -0.08 -0.55 8.24 8.05 3kasA1 VAL 681 HA 0.09 0.08 0.41 -0.75 4.13 3.95 3kasA1 VAL 681 HB 0.23 0.05 0.21 -0.04 2.12 2.57 3kasA1 VAL 681 HG13 0.41 -0.04 -0.11 -0.04 0.97 1.18 3kasA1 VAL 681 HG23 0.12 0.03 0.14 -0.04 0.95 1.19 3kasA1 GLU 682 H 0.21 0.22 -0.13 -0.55 8.60 8.35 3kasA1 GLU 682 HA 0.36 -0.10 0.20 -0.75 4.29 3.99 3kasA1 GLU 682 HB2 0.29 -0.09 0.06 -0.04 2.09 2.31 3kasA1 GLU 682 HB3 0.24 0.45 0.06 -0.04 1.99 2.69 3kasA1 GLU 682 HG2 0.30 -0.04 -0.53 -0.04 2.34 2.03 3kasA1 GLU 682 HG3 0.41 0.02 -0.25 -0.04 2.34 2.47 3kasA1 TYR 683 H 0.12 0.23 -0.21 -0.55 8.29 7.87 3kasA1 TYR 683 HA -0.15 -0.03 0.39 -0.75 4.56 4.02 3kasA1 TYR 683 HB2 -0.44 0.14 0.20 -0.04 3.06 2.92 3kasA1 TYR 683 HB3 -0.56 0.08 0.12 -0.04 2.98 2.59 3kasA1 TYR 683 HD2 -0.55 0.13 -0.08 -0.04 7.15 6.61 3kasA1 TYR 683 HE2 -0.23 0.02 0.02 -0.04 6.85 6.62 3kasA1 HIS 684 H -0.15 0.55 -0.21 -0.55 8.41 8.05 3kasA1 HIS 684 HA -0.21 0.08 0.49 -0.75 4.63 4.24 3kasA1 HIS 684 HB2 -0.26 0.11 0.15 -0.04 3.26 3.23 3kasA1 HIS 684 HB3 -0.24 -0.12 0.16 -0.04 3.20 2.96 3kasA1 HIS 684 HD2 -0.03 -0.02 -0.15 -0.04 6.97 6.72 3kasA1 HIS 684 HE1 0.04 -0.06 -0.01 -0.04 7.75 7.69 3kasA1 PHE 685 H -0.18 0.45 -0.53 -0.55 8.34 7.52 3kasA1 PHE 685 HA -0.22 0.17 0.88 -0.75 4.62 4.69 3kasA1 PHE 685 HB2 -0.46 0.23 0.10 -0.04 3.15 2.99 3kasA1 PHE 685 HB3 -0.57 -0.29 0.13 -0.04 3.06 2.28 3kasA1 PHE 685 HD2 -0.34 0.01 -0.02 -0.04 7.28 6.89 3kasA1 PHE 685 HE2 -0.50 -0.06 -0.05 -0.04 7.38 6.73 3kasA1 PHE 685 HZ -1.05 -0.04 -0.05 -0.04 7.32 6.15 3kasA1 LEU 686 H -0.35 0.55 -0.10 -0.55 8.37 7.92 3kasA1 LEU 686 HA -0.19 -0.10 0.37 -0.75 4.35 3.67 3kasA1 LEU 686 HB2 -0.74 0.17 0.11 -0.04 1.64 1.15 3kasA1 LEU 686 HB3 -0.37 0.01 -0.09 -0.04 1.64 1.15 3kasA1 LEU 686 HG -0.52 0.06 0.05 -0.04 1.64 1.19 3kasA1 LEU 686 HD13 -0.31 -0.03 -0.24 -0.04 0.93 0.31 3kasA1 LEU 686 HD23 -0.01 -0.06 -0.17 -0.04 0.89 0.61 3kasA1 SER 687 H -0.11 0.54 0.16 -0.55 8.46 8.50 3kasA1 SER 687 HA -0.09 0.10 0.42 -0.75 4.49 4.17 3kasA1 SER 687 HB2 0.03 0.06 0.10 -0.04 3.95 4.11 3kasA1 SER 687 HB3 -0.18 0.03 0.14 -0.04 3.93 3.89 3kasA1 PRO 688 HA -0.26 0.16 0.48 -0.51 4.44 4.31 3kasA1 PRO 688 HB2 -0.82 -0.05 -0.03 -0.04 2.28 1.34 3kasA1 PRO 688 HB3 -0.31 0.04 0.11 -0.04 2.02 1.81 3kasA1 PRO 688 HG2 -0.43 -0.03 0.06 -0.04 2.03 1.59 3kasA1 PRO 688 HG3 -0.24 0.20 0.10 -0.04 2.03 2.05 3kasA1 PRO 688 HD2 -0.38 -0.02 0.19 -0.04 3.68 3.44 3kasA1 PRO 688 HD3 -0.16 0.26 0.28 -0.04 3.65 3.99 3kasA1 TYR 689 H -0.15 0.06 -0.37 -0.55 8.29 7.28 3kasA1 TYR 689 HA -0.05 0.20 0.66 -0.75 4.56 4.62 3kasA1 TYR 689 HB2 0.01 -0.01 -0.00 -0.04 3.06 3.02 3kasA1 TYR 689 HB3 0.01 -0.02 0.13 -0.04 2.98 3.05 3kasA1 TYR 689 HD2 -0.01 0.02 -0.02 -0.04 7.15 7.10 3kasA1 TYR 689 HE2 -0.04 0.02 -0.04 -0.04 6.85 6.74 3kasA1 VAL 690 H -0.11 0.39 -0.37 -0.55 8.24 7.61 3kasA1 VAL 690 HA -0.03 0.09 0.70 -0.75 4.13 4.14 3kasA1 VAL 690 HB -0.12 -0.03 0.00 -0.04 2.12 1.93 3kasA1 VAL 690 HG13 -0.09 -0.03 -0.27 -0.04 0.97 0.53 3kasA1 VAL 690 HG23 -0.40 0.05 -0.18 -0.04 0.95 0.38 3kasA1 SER 691 H -0.04 0.07 0.08 -0.55 8.46 8.02 3kasA1 SER 691 HA -0.06 0.23 0.51 -0.75 4.49 4.42 3kasA1 SER 691 HB2 -0.02 0.09 0.09 -0.04 3.95 4.06 3kasA1 SER 691 HB3 -0.02 -0.05 0.17 -0.04 3.93 3.99 3kasA1 PRO 692 HA -0.06 0.24 0.14 -0.51 4.44 4.26 3kasA1 PRO 692 HB2 0.02 -0.02 -0.05 -0.04 2.28 2.19 3kasA1 PRO 692 HB3 -0.08 0.13 0.11 -0.04 2.02 2.14 3kasA1 PRO 692 HG2 -0.07 0.00 0.07 -0.04 2.03 1.99 3kasA1 PRO 692 HG3 -0.12 0.17 0.09 -0.04 2.03 2.12 3kasA1 PRO 692 HD2 -0.04 0.01 0.19 -0.04 3.68 3.80 3kasA1 PRO 692 HD3 -0.07 0.24 0.28 -0.04 3.65 4.06 3kasA1 LYS 693 H -0.02 -0.00 -0.36 -0.55 8.42 7.49 3kasA1 LYS 693 HA -0.02 0.18 0.55 -0.75 4.32 4.27 3kasA1 LYS 693 HB2 -0.01 -0.11 0.05 -0.04 1.87 1.76 3kasA1 LYS 693 HB3 -0.01 0.05 -0.04 -0.04 1.79 1.75 3kasA1 LYS 693 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.35 3kasA1 LYS 693 HG3 0.00 -0.01 0.01 -0.04 1.46 1.41 3kasA1 LYS 693 HD2 -0.02 0.04 0.02 -0.04 1.69 1.68 3kasA1 LYS 693 HD3 -0.02 0.06 0.01 -0.04 1.68 1.69 3kasA1 LYS 693 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.90 3kasA1 LYS 693 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 3kasA1 GLU 694 H -0.02 -0.03 -0.15 -0.55 8.60 7.85 3kasA1 GLU 694 HA -0.01 0.10 0.55 -0.75 4.29 4.17 3kasA1 GLU 694 HB2 -0.01 0.00 0.11 -0.04 2.09 2.15 3kasA1 GLU 694 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 3kasA1 GLU 694 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 3kasA1 GLU 694 HG3 -0.00 -0.05 0.02 -0.04 2.34 2.26 3kasA1 SER 695 H -0.04 0.62 -0.16 -0.55 8.46 8.33 3kasA1 SER 695 HA -0.02 0.19 0.56 -0.75 4.49 4.47 3kasA1 SER 695 HB2 0.15 0.04 -0.02 -0.04 3.95 4.07 3kasA1 SER 695 HB3 0.09 0.03 0.01 -0.04 3.93 4.02 3kasA1 PRO 696 HA 0.02 0.09 0.41 -0.51 4.44 4.45 3kasA1 PRO 696 HB2 -1.02 -0.13 -0.05 -0.04 2.28 1.04 3kasA1 PRO 696 HB3 -0.19 0.03 0.10 -0.04 2.02 1.91 3kasA1 PRO 696 HG2 -0.47 -0.05 0.04 -0.04 2.03 1.51 3kasA1 PRO 696 HG3 -0.20 0.23 0.06 -0.04 2.03 2.08 3kasA1 PRO 696 HD2 -0.33 -0.04 0.08 -0.04 3.68 3.35 3kasA1 PRO 696 HD3 -0.12 0.29 -0.19 -0.04 3.65 3.59 3kasA1 PHE 697 H -0.14 0.11 -0.35 -0.55 8.34 7.41 3kasA1 PHE 697 HA 0.12 0.25 0.44 -0.75 4.62 4.67 3kasA1 PHE 697 HB2 0.22 -0.10 0.23 -0.04 3.15 3.46 3kasA1 PHE 697 HB3 0.15 -0.04 0.08 -0.04 3.06 3.20 3kasA1 PHE 697 HD2 0.12 0.03 -0.19 -0.04 7.28 7.20 3kasA1 PHE 697 HE2 0.10 0.01 -0.10 -0.04 7.38 7.36 3kasA1 PHE 697 HZ 0.12 -0.10 -0.09 -0.04 7.32 7.20 3kasA1 ARG 698 H 0.10 0.57 0.26 -0.55 8.46 8.83 3kasA1 ARG 698 HA -0.07 0.04 0.13 -0.75 4.34 3.69 3kasA1 ARG 698 HB2 -0.13 0.07 0.08 -0.04 1.90 1.89 3kasA1 ARG 698 HB3 -0.20 -0.08 0.13 -0.04 1.80 1.62 3kasA1 ARG 698 HG2 -0.21 0.02 -0.15 -0.04 1.67 1.29 3kasA1 ARG 698 HG3 -0.10 0.15 -0.03 -0.04 1.67 1.64 3kasA1 ARG 698 HD2 -0.20 0.20 0.03 -0.04 3.22 3.21 3kasA1 ARG 698 HD3 -0.15 -0.06 -0.16 -0.04 3.22 2.81 3kasA1 HIS 699 H 0.27 0.26 -0.20 -0.55 8.41 8.19 3kasA1 HIS 699 HA 0.05 0.24 0.32 -0.75 4.63 4.49 3kasA1 HIS 699 HB2 0.14 0.24 0.08 -0.04 3.26 3.68 3kasA1 HIS 699 HB3 0.19 -0.27 0.05 -0.04 3.20 3.13 3kasA1 HIS 699 HD2 0.22 0.23 -0.10 -0.04 6.97 7.27 3kasA1 HIS 699 HE1 -0.12 -0.00 -0.01 -0.04 7.75 7.57 3kasA1 VAL 700 H -0.15 0.75 0.40 -0.55 8.24 8.69 3kasA1 VAL 700 HA -0.07 0.07 0.29 -0.75 4.13 3.66 3kasA1 VAL 700 HB -0.37 -0.12 0.21 -0.04 2.12 1.81 3kasA1 VAL 700 HG13 -0.03 0.10 0.12 -0.04 0.97 1.12 3kasA1 VAL 700 HG23 -0.44 0.06 0.06 -0.04 0.95 0.60 3kasA1 PHE 701 H 0.30 0.04 -0.35 -0.55 8.34 7.78 3kasA1 PHE 701 HA -0.58 0.15 0.95 -0.75 4.62 4.39 3kasA1 PHE 701 HB2 -1.01 -0.02 0.05 -0.04 3.15 2.13 3kasA1 PHE 701 HB3 -2.57 0.01 -0.03 -0.04 3.06 0.43 3kasA1 PHE 701 HD2 -0.75 0.02 0.01 -0.04 7.28 6.51 3kasA1 PHE 701 HE2 -1.10 0.06 -0.11 -0.04 7.38 6.19 3kasA1 PHE 701 HZ -0.46 -0.00 -0.08 -0.04 7.32 6.74 3kasA1 TRP 702 H 0.21 0.00 -0.13 -0.55 7.97 7.51 3kasA1 TRP 702 HA 0.09 0.23 0.77 -0.75 4.62 4.96 3kasA1 TRP 702 HB2 -0.32 0.01 -0.11 -0.04 3.23 2.76 3kasA1 TRP 702 HB3 -0.05 -0.01 0.03 -0.04 3.23 3.15 3kasA1 TRP 702 HD1 -1.13 0.07 -0.09 -0.04 7.22 6.03 3kasA1 TRP 702 HE1 0.05 -0.03 0.01 -0.04 10.20 10.18 3kasA1 TRP 702 HE3 0.08 0.09 -0.06 -0.04 7.59 7.66 3kasA1 TRP 702 HZ2 -0.19 -0.05 0.02 -0.04 7.44 7.17 3kasA1 TRP 702 HZ3 0.09 0.01 -0.01 -0.04 7.13 7.18 3kasA1 TRP 702 HH2 0.03 0.03 -0.01 -0.04 7.19 7.20 3kasA1 GLY 703 H 0.23 0.66 0.05 -0.55 8.43 8.81 3kasA1 GLY 703 HA2 0.23 -0.01 0.50 -0.51 4.01 4.23 3kasA1 GLY 703 HA3 0.32 0.22 0.16 -0.51 4.01 4.21 3kasA1 SER 704 H 0.41 0.48 0.21 -0.55 8.46 9.02 3kasA1 SER 704 HA 0.09 0.13 0.90 -0.75 4.49 4.86 3kasA1 SER 704 HB2 0.46 -0.02 0.06 -0.04 3.95 4.41 3kasA1 SER 704 HB3 0.19 -0.00 -0.09 -0.04 3.93 3.99 3kasA1 GLY 705 H -0.04 0.20 0.14 -0.55 8.43 8.19 3kasA1 GLY 705 HA2 0.04 0.07 0.25 -0.51 4.01 3.86 3kasA1 GLY 705 HA3 0.06 0.25 0.89 -0.51 4.01 4.70 3kasA1 SER 706 H 0.07 0.24 0.11 -0.55 8.46 8.34 3kasA1 SER 706 HA -0.03 0.10 0.37 -0.75 4.49 4.17 3kasA1 SER 706 HB2 0.01 0.02 0.09 -0.04 3.95 4.04 3kasA1 SER 706 HB3 0.02 0.01 0.07 -0.04 3.93 4.00 3kasA1 HIS 707 H -0.26 0.05 -0.56 -0.55 8.41 7.10 3kasA1 HIS 707 HA -0.03 0.15 0.56 -0.75 4.63 4.56 3kasA1 HIS 707 HB2 0.00 0.02 -0.00 -0.04 3.26 3.24 3kasA1 HIS 707 HB3 0.02 -0.02 -0.09 -0.04 3.20 3.06 3kasA1 HIS 707 HD2 -0.02 0.06 -0.43 -0.04 6.97 6.54 3kasA1 HIS 707 HE1 0.08 0.30 -0.07 -0.04 7.75 8.01 3kasA1 THR 708 H -0.39 0.18 -0.37 -0.55 8.28 7.15 3kasA1 THR 708 HA -0.22 0.17 0.77 -0.75 4.39 4.35 3kasA1 THR 708 HB -0.17 0.16 -0.12 -0.04 4.32 4.15 3kasA1 THR 708 HG23 -0.34 0.07 -0.48 -0.04 1.22 0.43 3kasA1 LEU 709 H -0.43 0.71 0.32 -0.55 8.37 8.42 3kasA1 LEU 709 HA -0.32 0.01 0.39 -0.75 4.35 3.68 3kasA1 LEU 709 HB2 -0.67 0.09 0.17 -0.04 1.64 1.20 3kasA1 LEU 709 HB3 -1.03 -0.07 0.02 -0.04 1.64 0.51 3kasA1 LEU 709 HG -0.90 0.13 0.09 -0.04 1.64 0.92 3kasA1 LEU 709 HD13 -1.71 -0.02 -0.02 -0.04 0.93 -0.86 3kasA1 LEU 709 HD23 -0.87 -0.01 -0.00 -0.04 0.89 -0.03 3kasA1 PRO 710 HA 0.04 0.04 0.48 -0.51 4.44 4.48 3kasA1 PRO 710 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.22 3kasA1 PRO 710 HB3 0.03 0.01 0.03 -0.04 2.02 2.05 3kasA1 PRO 710 HG2 -0.02 0.17 0.03 -0.04 2.03 2.16 3kasA1 PRO 710 HG3 -0.02 0.02 0.07 -0.04 2.03 2.06 3kasA1 PRO 710 HD2 -0.20 0.11 -0.02 -0.04 3.68 3.53 3kasA1 PRO 710 HD3 -0.28 0.12 0.16 -0.04 3.65 3.61 3kasA1 ALA 711 H -0.07 0.24 -0.29 -0.55 8.40 7.74 3kasA1 ALA 711 HA 0.00 -0.03 0.37 -0.75 4.34 3.93 3kasA1 ALA 711 HB3 -0.05 0.07 0.05 -0.04 1.41 1.44 3kasA1 LEU 712 H -0.02 0.46 -0.30 -0.55 8.37 7.96 3kasA1 LEU 712 HA 0.07 -0.00 0.34 -0.75 4.35 4.00 3kasA1 LEU 712 HB2 -0.01 0.04 -0.00 -0.04 1.64 1.63 3kasA1 LEU 712 HB3 0.12 0.19 0.11 -0.04 1.64 2.02 3kasA1 LEU 712 HG 0.12 -0.06 -0.02 -0.04 1.64 1.64 3kasA1 LEU 712 HD13 -0.08 -0.03 -0.22 -0.04 0.93 0.57 3kasA1 LEU 712 HD23 0.24 -0.01 -0.27 -0.04 0.89 0.81 3kasA1 LEU 713 H 0.09 0.46 -0.15 -0.55 8.37 8.23 3kasA1 LEU 713 HA -0.01 0.03 0.50 -0.75 4.35 4.12 3kasA1 LEU 713 HB2 0.09 0.14 0.19 -0.04 1.64 2.02 3kasA1 LEU 713 HB3 0.08 -0.05 -0.02 -0.04 1.64 1.61 3kasA1 LEU 713 HG 0.25 0.08 0.00 -0.04 1.64 1.93 3kasA1 LEU 713 HD13 0.16 -0.00 -0.03 -0.04 0.93 1.02 3kasA1 LEU 713 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.76 3kasA1 GLU 714 H 0.04 0.61 -0.06 -0.55 8.60 8.64 3kasA1 GLU 714 HA 0.04 0.00 0.38 -0.75 4.29 3.96 3kasA1 GLU 714 HB2 0.03 0.10 0.12 -0.04 2.09 2.30 3kasA1 GLU 714 HB3 0.04 -0.03 -0.02 -0.04 1.99 1.93 3kasA1 GLU 714 HG2 0.04 -0.05 -0.00 -0.04 2.34 2.30 3kasA1 GLU 714 HG3 0.04 0.08 0.01 -0.04 2.34 2.43 3kasA1 ASN 715 H 0.06 0.61 -0.20 -0.55 8.53 8.44 3kasA1 ASN 715 HA 0.09 0.05 0.43 -0.75 4.76 4.57 3kasA1 ASN 715 HB2 0.06 0.05 0.08 -0.04 2.88 3.02 3kasA1 ASN 715 HB3 0.13 0.14 0.04 -0.04 2.79 3.06 3kasA1 ASN 715 HD21 -0.13 0.03 -0.06 -0.04 7.03 6.82 3kasA1 ASN 715 HD22 0.18 0.05 -0.10 -0.04 7.74 7.83 3kasA1 LEU 716 H -0.01 0.32 -0.58 -0.55 8.37 7.56 3kasA1 LEU 716 HA -0.11 0.05 0.43 -0.75 4.35 3.97 3kasA1 LEU 716 HB2 -0.13 0.17 0.10 -0.04 1.64 1.73 3kasA1 LEU 716 HB3 -0.49 0.11 0.10 -0.04 1.64 1.32 3kasA1 LEU 716 HG -1.08 -0.04 -0.05 -0.04 1.64 0.43 3kasA1 LEU 716 HD13 -0.88 -0.01 -0.04 -0.04 0.93 -0.04 3kasA1 LEU 716 HD23 -0.43 -0.00 -0.06 -0.04 0.89 0.36 3kasA1 LYS 717 H -0.05 0.52 0.00 -0.55 8.42 8.33 3kasA1 LYS 717 HA 0.14 0.04 0.56 -0.75 4.32 4.30 3kasA1 LYS 717 HB2 0.11 0.05 0.10 -0.04 1.87 2.09 3kasA1 LYS 717 HB3 0.05 0.10 0.12 -0.04 1.79 2.02 3kasA1 LYS 717 HG2 0.06 -0.06 0.04 -0.04 1.46 1.45 3kasA1 LYS 717 HG3 0.10 -0.01 0.08 -0.04 1.46 1.59 3kasA1 LYS 717 HD2 0.05 0.03 -0.03 -0.04 1.69 1.70 3kasA1 LYS 717 HD3 0.05 -0.04 -0.02 -0.04 1.68 1.63 3kasA1 LYS 717 HE2 0.07 -0.00 -0.00 -0.04 2.99 3.01 3kasA1 LYS 717 HE3 0.08 0.03 -0.03 -0.04 2.99 3.02 3kasA1 LEU 718 H 0.04 0.29 -0.66 -0.55 8.37 7.49 3kasA1 LEU 718 HA 0.03 0.02 0.52 -0.75 4.35 4.16 3kasA1 LEU 718 HB2 0.16 0.21 -0.01 -0.04 1.64 1.95 3kasA1 LEU 718 HB3 0.11 -0.12 0.07 -0.04 1.64 1.66 3kasA1 LEU 718 HG 0.06 0.27 0.01 -0.04 1.64 1.95 3kasA1 LEU 718 HD13 0.06 -0.03 -0.10 -0.04 0.93 0.82 3kasA1 LEU 718 HD23 0.05 -0.03 -0.05 -0.04 0.89 0.82 3kasA1 ARG 719 H -0.12 0.23 -0.86 -0.55 8.46 7.16 3kasA1 ARG 719 HA -0.29 0.25 0.91 -0.75 4.34 4.45 3kasA1 ARG 719 HB2 -1.20 -0.02 0.01 -0.04 1.90 0.64 3kasA1 ARG 719 HB3 -0.44 0.07 0.04 -0.04 1.80 1.44 3kasA1 ARG 719 HG2 -0.41 -0.00 0.10 -0.04 1.67 1.32 3kasA1 ARG 719 HG3 -1.16 -0.03 0.06 -0.04 1.67 0.50 3kasA1 ARG 719 HD2 -1.00 -0.01 -0.00 -0.04 3.22 2.16 3kasA1 ARG 719 HD3 -0.41 -0.05 0.00 -0.04 3.22 2.72 3kasA1 LYS 720 H -0.05 0.22 -0.00 -0.55 8.42 8.04 3kasA1 LYS 720 HA -0.06 0.09 0.62 -0.75 4.32 4.22 3kasA1 LYS 720 HB2 -0.02 -0.03 0.10 -0.04 1.87 1.87 3kasA1 LYS 720 HB3 -0.00 0.03 0.16 -0.04 1.79 1.93 3kasA1 LYS 720 HG2 0.00 0.11 0.14 -0.04 1.46 1.67 3kasA1 LYS 720 HG3 -0.01 -0.02 -0.23 -0.04 1.46 1.16 3kasA1 LYS 720 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.63 3kasA1 LYS 720 HD3 0.01 0.04 0.06 -0.04 1.68 1.75 3kasA1 LYS 720 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 3kasA1 LYS 720 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.88 3kasA1 GLN 721 H -0.01 0.08 -0.11 -0.55 8.47 7.88 3kasA1 GLN 721 HA -0.00 0.05 0.63 -0.75 4.36 4.28 3kasA1 GLN 721 HB2 0.01 -0.05 0.08 -0.04 2.15 2.15 3kasA1 GLN 721 HB3 0.01 0.02 0.09 -0.04 2.02 2.11 3kasA1 GLN 721 HG2 0.02 0.02 -0.00 -0.04 2.40 2.40 3kasA1 GLN 721 HG3 0.03 0.08 -0.06 -0.04 2.39 2.40 3kasA1 GLN 721 HE21 0.03 0.02 -0.00 -0.04 6.97 6.98 3kasA1 GLN 721 HE22 0.03 0.01 0.02 -0.04 7.69 7.70 3kasA1 ASN 722 H -0.00 0.12 0.13 -0.55 8.53 8.22 3kasA1 ASN 722 HA -0.00 0.24 0.55 -0.75 4.76 4.79 3kasA1 ASN 722 HB2 0.00 -0.06 0.10 -0.04 2.88 2.88 3kasA1 ASN 722 HB3 0.00 -0.01 0.17 -0.04 2.79 2.91 3kasA1 ASN 722 HD21 -0.01 -0.00 0.03 -0.04 7.03 7.00 3kasA1 ASN 722 HD22 -0.01 -0.05 0.04 -0.04 7.74 7.69 3kasA1 ASN 723 H 0.02 -0.08 -0.65 -0.55 8.53 7.27 3kasA1 ASN 723 HA 0.02 0.10 0.59 -0.75 4.76 4.71 3kasA1 ASN 723 HB2 0.02 0.01 0.06 -0.04 2.88 2.93 3kasA1 ASN 723 HB3 0.03 0.01 0.02 -0.04 2.79 2.81 3kasA1 ASN 723 HD21 0.03 0.06 -0.03 -0.04 7.03 7.05 3kasA1 ASN 723 HD22 0.03 0.01 -0.03 -0.04 7.74 7.72 3kasA1 GLY 724 H 0.03 0.11 0.13 -0.55 8.43 8.16 3kasA1 GLY 724 HA2 0.05 0.15 0.28 -0.51 4.01 3.98 3kasA1 GLY 724 HA3 0.03 -0.01 0.37 -0.51 4.01 3.89 3kasA1 ALA 725 H 0.06 0.05 -0.76 -0.55 8.40 7.20 3kasA1 ALA 725 HA 0.03 0.05 0.42 -0.75 4.34 4.09 3kasA1 ALA 725 HB3 0.05 -0.01 0.03 -0.04 1.41 1.44 3kasA1 PHE 726 H 0.18 0.26 0.00 -0.55 8.34 8.23 3kasA1 PHE 726 HA -0.02 0.05 0.44 -0.75 4.62 4.34 3kasA1 PHE 726 HB2 -0.03 0.42 -0.07 -0.04 3.15 3.43 3kasA1 PHE 726 HB3 -0.03 -0.01 0.06 -0.04 3.06 3.05 3kasA1 PHE 726 HD2 -0.06 0.29 -0.01 -0.04 7.28 7.45 3kasA1 PHE 726 HE2 -0.17 -0.01 -0.10 -0.04 7.38 7.06 3kasA1 PHE 726 HZ -0.28 0.01 -0.06 -0.04 7.32 6.95 3kasA1 ASN 727 H -0.84 0.19 0.03 -0.55 8.53 7.36 3kasA1 ASN 727 HA -0.33 0.21 0.89 -0.75 4.76 4.77 3kasA1 ASN 727 HB2 -0.14 0.25 -0.09 -0.04 2.88 2.86 3kasA1 ASN 727 HB3 -0.19 -0.07 0.21 -0.04 2.79 2.70 3kasA1 ASN 727 HD21 -0.05 -0.02 0.04 -0.04 7.03 6.95 3kasA1 ASN 727 HD22 -0.06 0.10 0.03 -0.04 7.74 7.77 3kasA1 GLU 728 H -0.67 0.30 -0.03 -0.55 8.60 7.65 3kasA1 GLU 728 HA -0.47 0.07 0.27 -0.75 4.29 3.40 3kasA1 GLU 728 HB2 0.18 0.09 0.08 -0.04 2.09 2.41 3kasA1 GLU 728 HB3 -0.06 -0.02 0.11 -0.04 1.99 1.97 3kasA1 GLU 728 HG2 0.03 -0.01 -0.19 -0.04 2.34 2.13 3kasA1 GLU 728 HG3 0.12 -0.03 0.01 -0.04 2.34 2.39 3kasA1 THR 729 H -0.13 0.11 -0.21 -0.55 8.28 7.49 3kasA1 THR 729 HA -0.03 0.09 0.43 -0.75 4.39 4.13 3kasA1 THR 729 HB -0.04 0.04 -0.01 -0.04 4.32 4.27 3kasA1 THR 729 HG23 -0.03 0.02 0.04 -0.04 1.22 1.20 3kasA1 LEU 730 H -0.09 0.13 -0.05 -0.55 8.37 7.80 3kasA1 LEU 730 HA -0.04 0.02 0.43 -0.75 4.35 4.00 3kasA1 LEU 730 HB2 -0.06 -0.02 0.14 -0.04 1.64 1.67 3kasA1 LEU 730 HB3 -0.09 0.21 0.17 -0.04 1.64 1.88 3kasA1 LEU 730 HG -0.02 -0.01 -0.22 -0.04 1.64 1.35 3kasA1 LEU 730 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 3kasA1 LEU 730 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 3kasA1 PHE 731 H 0.01 0.45 -0.33 -0.55 8.34 7.92 3kasA1 PHE 731 HA -0.06 0.02 0.36 -0.75 4.62 4.19 3kasA1 PHE 731 HB2 -0.01 -0.00 -0.02 -0.04 3.15 3.07 3kasA1 PHE 731 HB3 -0.06 0.17 0.09 -0.04 3.06 3.23 3kasA1 PHE 731 HD2 0.00 0.07 -0.09 -0.04 7.28 7.22 3kasA1 PHE 731 HE2 -0.05 0.01 -0.09 -0.04 7.38 7.20 3kasA1 PHE 731 HZ -0.07 -0.03 -0.10 -0.04 7.32 7.09 3kasA1 ARG 732 H 0.04 0.52 -0.05 -0.55 8.46 8.42 3kasA1 ARG 732 HA -0.30 -0.00 0.45 -0.75 4.34 3.73 3kasA1 ARG 732 HB2 -0.05 0.11 0.15 -0.04 1.90 2.07 3kasA1 ARG 732 HB3 -0.09 -0.06 0.08 -0.04 1.80 1.69 3kasA1 ARG 732 HG2 0.06 -0.03 0.04 -0.04 1.67 1.70 3kasA1 ARG 732 HG3 0.16 0.16 0.13 -0.04 1.67 2.07 3kasA1 ARG 732 HD2 0.04 -0.02 -0.05 -0.04 3.22 3.15 3kasA1 ARG 732 HD3 -0.00 -0.04 0.03 -0.04 3.22 3.16 3kasA1 ASN 733 H -0.11 0.42 -0.27 -0.55 8.53 8.03 3kasA1 ASN 733 HA -0.12 0.04 0.59 -0.75 4.76 4.51 3kasA1 ASN 733 HB2 -0.05 0.04 0.11 -0.04 2.88 2.93 3kasA1 ASN 733 HB3 -0.05 0.08 0.08 -0.04 2.79 2.85 3kasA1 ASN 733 HD21 0.03 0.00 0.02 -0.04 7.03 7.04 3kasA1 ASN 733 HD22 -0.02 -0.00 0.00 -0.04 7.74 7.68 3kasA1 GLN 734 H -0.16 0.73 0.08 -0.55 8.47 8.58 3kasA1 GLN 734 HA -0.10 0.02 0.41 -0.75 4.36 3.94 3kasA1 GLN 734 HB2 -0.20 0.06 0.20 -0.04 2.15 2.17 3kasA1 GLN 734 HB3 -0.11 -0.06 -0.00 -0.04 2.02 1.81 3kasA1 GLN 734 HG2 -0.04 0.18 0.06 -0.04 2.40 2.57 3kasA1 GLN 734 HG3 -0.05 0.13 0.05 -0.04 2.39 2.48 3kasA1 GLN 734 HE21 0.02 -0.02 -0.21 -0.04 6.97 6.72 3kasA1 GLN 734 HE22 -0.01 0.23 0.03 -0.04 7.69 7.90 3kasA1 LEU 735 H -0.54 0.86 -0.07 -0.55 8.37 8.08 3kasA1 LEU 735 HA -0.31 -0.03 0.37 -0.75 4.35 3.63 3kasA1 LEU 735 HB2 -0.99 0.03 0.08 -0.04 1.64 0.72 3kasA1 LEU 735 HB3 -0.52 0.10 0.14 -0.04 1.64 1.32 3kasA1 LEU 735 HG -0.31 -0.03 -0.25 -0.04 1.64 1.02 3kasA1 LEU 735 HD13 -0.18 -0.03 0.03 -0.04 0.93 0.71 3kasA1 LEU 735 HD23 -0.22 0.02 -0.02 -0.04 0.89 0.62 3kasA1 ALA 736 H -0.36 0.46 -0.30 -0.55 8.40 7.65 3kasA1 ALA 736 HA -0.71 -0.06 0.43 -0.75 4.34 3.24 3kasA1 ALA 736 HB3 -0.75 0.03 0.17 -0.04 1.41 0.82 3kasA1 LEU 737 H -0.20 0.83 0.07 -0.55 8.37 8.53 3kasA1 LEU 737 HA 0.09 -0.03 0.36 -0.75 4.35 4.01 3kasA1 LEU 737 HB2 -0.02 0.07 0.12 -0.04 1.64 1.77 3kasA1 LEU 737 HB3 0.10 -0.05 0.04 -0.04 1.64 1.68 3kasA1 LEU 737 HG -0.04 0.19 0.10 -0.04 1.64 1.86 3kasA1 LEU 737 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.83 3kasA1 LEU 737 HD23 -0.19 -0.03 0.01 -0.04 0.89 0.64 3kasA1 ALA 738 H -0.12 0.75 -0.14 -0.55 8.40 8.35 3kasA1 ALA 738 HA -0.06 0.02 0.46 -0.75 4.34 4.01 3kasA1 ALA 738 HB3 -0.13 0.01 0.08 -0.04 1.41 1.33 3kasA1 THR 739 H -0.18 0.64 -0.07 -0.55 8.28 8.12 3kasA1 THR 739 HA -0.01 -0.07 0.38 -0.75 4.39 3.94 3kasA1 THR 739 HB -0.39 0.09 0.14 -0.04 4.32 4.12 3kasA1 THR 739 HG23 0.03 -0.07 -0.22 -0.04 1.22 0.91 3kasA1 TRP 740 H -0.12 0.73 -0.04 -0.55 7.97 7.99 3kasA1 TRP 740 HA 0.04 -0.05 0.42 -0.75 4.62 4.28 3kasA1 TRP 740 HB2 -0.06 0.10 0.15 -0.04 3.23 3.38 3kasA1 TRP 740 HB3 0.19 -0.02 0.00 -0.04 3.23 3.36 3kasA1 TRP 740 HD1 0.00 -0.03 0.01 -0.04 7.22 7.15 3kasA1 TRP 740 HE1 0.01 -0.03 -0.01 -0.04 10.20 10.12 3kasA1 TRP 740 HE3 -0.51 0.01 -0.17 -0.04 7.59 6.89 3kasA1 TRP 740 HZ2 0.05 -0.03 -0.01 -0.04 7.44 7.41 3kasA1 TRP 740 HZ3 -0.22 -0.00 -0.04 -0.04 7.13 6.83 3kasA1 TRP 740 HH2 -0.05 -0.01 -0.01 -0.04 7.19 7.07 3kasA1 THR 741 H 0.27 0.74 -0.04 -0.55 8.28 8.70 3kasA1 THR 741 HA 0.15 0.03 0.46 -0.75 4.39 4.28 3kasA1 THR 741 HB 0.06 0.04 0.23 -0.04 4.32 4.61 3kasA1 THR 741 HG23 0.03 0.01 -0.10 -0.04 1.22 1.12 3kasA1 ILE 742 H 0.08 0.64 -0.04 -0.55 8.25 8.38 3kasA1 ILE 742 HA 0.14 0.04 0.45 -0.75 4.18 4.05 3kasA1 ILE 742 HB 0.07 0.08 0.17 -0.04 1.89 2.17 3kasA1 ILE 742 HG12 0.05 -0.05 0.03 -0.04 1.49 1.48 3kasA1 ILE 742 HG13 -0.02 0.13 0.11 -0.04 1.21 1.39 3kasA1 ILE 742 HG23 0.12 -0.03 -0.19 -0.04 0.93 0.78 3kasA1 ILE 742 HD13 -0.06 -0.04 -0.04 -0.04 0.88 0.70 3kasA1 GLN 743 H 0.12 0.76 0.05 -0.55 8.47 8.85 3kasA1 GLN 743 HA 0.10 -0.03 0.54 -0.75 4.36 4.21 3kasA1 GLN 743 HB2 0.16 0.15 0.21 -0.04 2.15 2.63 3kasA1 GLN 743 HB3 0.09 -0.02 -0.02 -0.04 2.02 2.02 3kasA1 GLN 743 HG2 0.07 -0.00 0.09 -0.04 2.40 2.52 3kasA1 GLN 743 HG3 0.05 -0.04 0.00 -0.04 2.39 2.36 3kasA1 GLN 743 HE21 0.02 -0.00 0.01 -0.04 6.97 6.95 3kasA1 GLN 743 HE22 0.03 0.04 -0.00 -0.04 7.69 7.72 3kasA1 GLY 744 H 0.10 0.77 -0.04 -0.55 8.43 8.71 3kasA1 GLY 744 HA2 -0.04 -0.07 0.39 -0.51 4.01 3.78 3kasA1 GLY 744 HA3 -0.03 0.12 0.36 -0.51 4.01 3.95 3kasA1 ALA 745 H -0.03 0.50 -0.19 -0.55 8.40 8.14 3kasA1 ALA 745 HA -0.22 0.04 0.46 -0.75 4.34 3.87 3kasA1 ALA 745 HB3 -0.29 0.06 0.09 -0.04 1.41 1.23 3kasA1 ALA 746 H 0.13 0.57 -0.05 -0.55 8.40 8.51 3kasA1 ALA 746 HA 0.11 -0.03 0.45 -0.75 4.34 4.12 3kasA1 ALA 746 HB3 0.17 0.01 -0.05 -0.04 1.41 1.50 3kasA1 ASN 747 H -0.02 0.74 -0.05 -0.55 8.53 8.66 3kasA1 ASN 747 HA -0.07 -0.00 0.43 -0.75 4.76 4.37 3kasA1 ASN 747 HB2 -0.07 0.10 0.11 -0.04 2.88 2.98 3kasA1 ASN 747 HB3 -0.08 -0.05 0.01 -0.04 2.79 2.63 3kasA1 ASN 747 HD21 -0.02 -0.09 -0.07 -0.04 7.03 6.82 3kasA1 ASN 747 HD22 -0.03 -0.00 -0.08 -0.04 7.74 7.59 3kasA1 ALA 748 H -0.17 0.69 -0.08 -0.55 8.40 8.29 3kasA1 ALA 748 HA -0.18 -0.01 0.53 -0.75 4.34 3.92 3kasA1 ALA 748 HB3 -0.52 0.02 0.13 -0.04 1.41 0.99 3kasA1 LEU 749 H -0.12 0.35 -0.52 -0.55 8.37 7.53 3kasA1 LEU 749 HA -0.12 0.12 0.70 -0.75 4.35 4.30 3kasA1 LEU 749 HB2 -0.13 0.13 0.08 -0.04 1.64 1.67 3kasA1 LEU 749 HB3 -0.22 0.03 0.06 -0.04 1.64 1.47 3kasA1 LEU 749 HG -0.26 -0.00 -0.02 -0.04 1.64 1.31 3kasA1 LEU 749 HD13 -0.13 -0.01 -0.01 -0.04 0.93 0.74 3kasA1 LEU 749 HD23 -0.44 -0.06 -0.12 -0.04 0.89 0.23 3kasA1 SER 750 H -0.13 0.30 -0.11 -0.55 8.46 7.98 3kasA1 SER 750 HA -0.14 -0.02 0.32 -0.75 4.49 3.89 3kasA1 SER 750 HB2 -0.11 -0.03 0.09 -0.04 3.95 3.87 3kasA1 SER 750 HB3 -0.10 0.04 0.14 -0.04 3.93 3.98 3kasA1 GLY 751 H -0.16 0.19 -0.50 -0.55 8.43 7.40 3kasA1 GLY 751 HA2 -0.19 0.03 0.22 -0.51 4.01 3.56 3kasA1 GLY 751 HA3 -0.22 0.03 0.63 -0.51 4.01 3.94 3kasA1 ASP 752 H -0.40 0.15 0.19 -0.55 8.40 7.79 3kasA1 ASP 752 HA -0.58 0.09 0.43 -0.75 4.63 3.82 3kasA1 ASP 752 HB2 -1.09 0.04 0.14 -0.04 2.71 1.76 3kasA1 ASP 752 HB3 -2.78 -0.11 0.03 -0.04 2.70 -0.20 3kasA1 VAL 753 H -0.45 0.13 0.18 -0.55 8.24 7.55 3kasA1 VAL 753 HA -0.16 0.19 0.15 -0.75 4.13 3.55 3kasA1 VAL 753 HB -0.00 0.00 0.05 -0.04 2.12 2.13 3kasA1 VAL 753 HG13 -0.08 0.03 0.06 -0.04 0.97 0.93 3kasA1 VAL 753 HG23 0.11 -0.01 -0.00 -0.04 0.95 1.00 3kasA1 TRP 754 H -0.47 -0.00 -0.43 -0.55 7.97 6.51 3kasA1 TRP 754 HA -0.02 0.14 0.66 -0.75 4.62 4.66 3kasA1 TRP 754 HB2 -0.01 -0.00 0.12 -0.04 3.23 3.29 3kasA1 TRP 754 HB3 -0.02 -0.02 0.03 -0.04 3.23 3.18 3kasA1 TRP 754 HD1 -0.02 0.01 -0.19 -0.04 7.22 6.98 3kasA1 TRP 754 HE1 -0.02 0.01 -0.04 -0.04 10.20 10.11 3kasA1 TRP 754 HE3 -0.02 -0.00 -0.02 -0.04 7.59 7.50 3kasA1 TRP 754 HZ2 -0.02 0.02 -0.00 -0.04 7.44 7.40 3kasA1 TRP 754 HZ3 -0.02 0.02 0.01 -0.04 7.13 7.10 3kasA1 TRP 754 HH2 -0.02 0.03 0.00 -0.04 7.19 7.16 3kasA1 ASP 755 H -0.32 0.78 -0.28 -0.55 8.40 8.02 3kasA1 ASP 755 HA 0.01 0.06 0.88 -0.75 4.63 4.82 3kasA1 ASP 755 HB2 -0.26 0.22 0.20 -0.04 2.71 2.83 3kasA1 ASP 755 HB3 -0.10 0.01 0.06 -0.04 2.70 2.62 3kasA1 ILE 756 H 0.02 0.12 -0.08 -0.55 8.25 7.75 3kasA1 ILE 756 HA -0.03 0.19 0.38 -0.75 4.18 3.98 3kasA1 ILE 756 HB -0.00 0.01 -0.19 -0.04 1.89 1.66 3kasA1 ILE 756 HG12 -0.04 -0.01 0.04 -0.04 1.49 1.43 3kasA1 ILE 756 HG13 -0.06 0.24 -0.48 -0.04 1.21 0.87 3kasA1 ILE 756 HG23 -0.01 -0.02 -0.00 -0.04 0.93 0.86 3kasA1 ILE 756 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.73