============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. TRP 17 1.040 9.654 43.444 135.546 -99.200 -91.000 TRP6 17 1.020 7.770 42.767 136.763 -99.200 -91.000 PHE 22 1.000 31.661 28.260 116.159 -99.200 -91.000 PHE 28 1.000 32.327 28.110 111.556 -99.200 -91.000 TYR 33 0.840 27.528 36.800 109.362 -99.200 -91.000 PHE 45 1.000 37.296 32.105 111.317 -99.200 -91.000 TYR 50 0.840 27.247 33.057 121.697 -99.200 -91.000 TYR 61 0.840 13.320 15.707 110.755 -99.200 -91.000 TYR 64 0.840 15.133 18.593 108.044 -99.200 -91.000 TYR 80 0.840 33.573 50.418 100.452 -99.200 -91.000 PHE 83 1.000 32.096 53.766 105.263 -99.200 -91.000 PHE 92 1.000 24.414 41.898 104.988 -99.200 -91.000 PHE 100 1.000 14.233 39.784 107.483 -99.200 -91.000 PHE 107 1.000 27.744 45.087 104.632 -99.200 -91.000 PHE 109 1.000 24.348 53.105 110.706 -99.200 -91.000 PHE 119 1.000 42.563 51.106 106.126 -99.200 -91.000 HIS 121 0.900 41.437 61.568 114.011 -99.200 -91.000 HIS 131 0.900 35.918 54.353 102.484 -99.200 -91.000 TYR 158 0.840 14.602 18.207 116.109 -99.200 -91.000 PHE 163 1.000 17.234 31.291 119.405 -99.200 -91.000 TYR 168 0.840 9.671 31.545 125.836 -99.200 -91.000 TYR 177 0.840 22.006 33.491 120.873 -99.200 -91.000 PHE 180 1.000 20.047 39.009 108.924 -99.200 -91.000 TYR 185 0.840 28.840 27.396 106.394 -99.200 -91.000 TYR 186 0.840 29.690 29.688 98.273 -99.200 -91.000 PHE 195 1.000 43.242 47.099 98.637 -99.200 -91.000 TYR 196 0.840 40.874 56.255 104.397 -99.200 -91.000 PHE 205 1.000 28.676 58.332 92.165 -99.200 -91.000 TYR 219 0.840 44.708 40.519 92.962 -99.200 -91.000 TRP 221 1.040 46.099 32.748 93.113 -99.200 -91.000 TRP6 221 1.020 43.877 32.614 93.912 -99.200 -91.000 PHE 241 1.000 43.797 55.951 94.634 -99.200 -91.000 TYR 246 0.840 48.784 46.363 102.065 -99.200 -91.000 TYR 255 0.840 52.839 27.450 108.403 -99.200 -91.000 TYR 257 0.840 50.558 38.004 107.418 -99.200 -91.000 TYR 264 0.840 51.626 46.582 107.345 -99.200 -91.000 TYR 269 0.840 54.897 45.777 105.422 -99.200 -91.000 TRP 276 1.040 46.454 31.789 104.413 -99.200 -91.000 TRP6 276 1.020 45.296 32.364 102.447 -99.200 -91.000 HIS 286 0.900 40.023 23.855 102.812 -99.200 -91.000 TYR 296 0.840 16.121 31.115 105.089 -99.200 -91.000 PHE 301 1.000 16.265 29.067 111.273 -99.200 -91.000 PHE 307 1.000 8.701 35.395 122.577 -99.200 -91.000 TYR 311 0.840 14.809 38.832 113.475 -99.200 -91.000 HIS 315 0.900 17.240 43.506 110.439 -99.200 -91.000 PHE 317 1.000 8.927 49.906 110.899 -99.200 -91.000 TYR 319 0.840 16.775 49.493 121.030 -99.200 -91.000 TYR 327 0.840 0.334 47.325 131.073 -99.200 -91.000 TYR 333 0.840 -14.272 52.041 113.823 -99.200 -91.000 TYR 344 0.840 -14.532 53.918 119.820 -99.200 -91.000 PHE 360 1.000 -6.636 38.297 126.625 -99.200 -91.000 PHE 382 1.000 -14.004 52.244 129.817 -99.200 -91.000 TYR 396 0.840 -9.755 32.546 135.302 -99.200 -91.000 TYR 397 0.840 -4.397 36.779 133.070 -99.200 -91.000 PHE 419 1.000 1.384 40.334 117.937 -99.200 -91.000 TYR 429 0.840 -8.242 20.293 128.107 -99.200 -91.000 PHE 431 1.000 1.948 20.154 124.473 -99.200 -91.000 TRP 439 1.040 5.096 24.173 131.826 -99.200 -91.000 TRP6 439 1.020 3.767 22.221 131.999 -99.200 -91.000 TYR 440 0.840 4.698 24.956 123.229 -99.200 -91.000 TYR 442 0.840 -3.835 22.319 124.260 -99.200 -91.000 TYR 447 0.840 -6.904 31.511 123.634 -99.200 -91.000 PHE 449 1.000 -2.343 33.389 126.241 -99.200 -91.000 TYR 451 0.840 4.639 29.280 131.340 -99.200 -91.000 TYR 452 0.840 13.452 27.477 130.192 -99.200 -91.000 TYR 456 0.840 11.801 34.633 135.029 -99.200 -91.000 TYR 461 0.840 2.947 37.372 131.506 -99.200 -91.000 TRP 466 1.040 -5.574 29.936 134.787 -99.200 -91.000 TRP6 466 1.020 -4.866 31.234 132.951 -99.200 -91.000 TYR 480 0.840 4.566 22.861 113.552 -99.200 -91.000 TYR 483 0.840 -4.317 24.857 119.140 -99.200 -91.000 TYR 486 0.840 -0.527 35.293 119.838 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kk7B1 THR 36 HA -0.02 0.00 0.21 -0.75 4.39 3.83 3kk7B1 THR 36 HB -0.02 -0.05 -0.01 -0.04 4.32 4.19 3kk7B1 THR 36 HG23 -0.02 -0.00 -0.20 -0.04 1.22 0.96 3kk7B1 SER 37 H -0.03 0.13 0.13 -0.55 8.46 8.14 3kk7B1 SER 37 HA -0.02 0.20 0.87 -0.75 4.49 4.79 3kk7B1 SER 37 HB2 -0.06 -0.04 0.12 -0.04 3.95 3.93 3kk7B1 SER 37 HB3 -0.05 0.02 0.02 -0.04 3.93 3.88 3kk7B1 GLU 38 H -0.02 0.07 0.06 -0.55 8.60 8.17 3kk7B1 GLU 38 HA 0.01 0.19 0.70 -0.75 4.29 4.44 3kk7B1 GLU 38 HB2 -0.03 -0.04 0.07 -0.04 2.09 2.05 3kk7B1 GLU 38 HB3 -0.03 0.02 0.08 -0.04 1.99 2.02 3kk7B1 GLU 38 HG2 -0.03 -0.02 -0.35 -0.04 2.34 1.90 3kk7B1 GLU 38 HG3 -0.03 0.01 -0.09 -0.04 2.34 2.19 3kk7B1 ILE 39 H 0.02 0.70 0.42 -0.55 8.25 8.84 3kk7B1 ILE 39 HA -0.00 0.11 0.75 -0.75 4.18 4.28 3kk7B1 ILE 39 HB 0.03 0.07 -0.09 -0.04 1.89 1.86 3kk7B1 ILE 39 HG12 0.00 0.11 -0.16 -0.04 1.49 1.40 3kk7B1 ILE 39 HG13 0.00 -0.00 0.05 -0.04 1.21 1.22 3kk7B1 ILE 39 HG23 0.05 0.02 0.01 -0.04 0.93 0.97 3kk7B1 ILE 39 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.79 3kk7B1 ILE 40 H -0.01 0.18 0.10 -0.55 8.25 7.96 3kk7B1 ILE 40 HA -0.02 0.09 0.72 -0.75 4.18 4.22 3kk7B1 ILE 40 HB -0.02 -0.01 0.12 -0.04 1.89 1.93 3kk7B1 ILE 40 HG12 -0.03 -0.02 -0.02 -0.04 1.49 1.38 3kk7B1 ILE 40 HG13 -0.03 0.01 -0.02 -0.04 1.21 1.12 3kk7B1 ILE 40 HG23 -0.02 -0.01 -0.25 -0.04 0.93 0.61 3kk7B1 ILE 40 HD13 -0.06 0.01 -0.13 -0.04 0.88 0.66 3kk7B1 LEU 41 H -0.02 0.61 0.47 -0.55 8.37 8.88 3kk7B1 LEU 41 HA -0.01 0.10 0.77 -0.75 4.35 4.45 3kk7B1 LEU 41 HB2 -0.02 0.06 -0.07 -0.04 1.64 1.57 3kk7B1 LEU 41 HB3 -0.03 -0.03 0.01 -0.04 1.64 1.56 3kk7B1 LEU 41 HG -0.02 0.01 -0.17 -0.04 1.64 1.42 3kk7B1 LEU 41 HD13 -0.07 -0.01 -0.22 -0.04 0.93 0.59 3kk7B1 LEU 41 HD23 -0.02 0.00 -0.20 -0.04 0.89 0.63 3kk7B1 GLN 42 H -0.01 0.51 0.21 -0.55 8.47 8.64 3kk7B1 GLN 42 HA -0.00 0.06 0.57 -0.75 4.36 4.23 3kk7B1 GLN 42 HB2 -0.00 0.04 0.01 -0.04 2.15 2.15 3kk7B1 GLN 42 HB3 0.00 -0.08 0.12 -0.04 2.02 2.03 3kk7B1 GLN 42 HG2 0.02 0.20 -0.31 -0.04 2.40 2.28 3kk7B1 GLN 42 HG3 0.01 -0.09 0.02 -0.04 2.39 2.30 3kk7B1 GLN 42 HE21 0.07 0.48 0.27 -0.04 6.97 7.74 3kk7B1 GLN 42 HE22 0.06 0.54 -0.14 -0.04 7.69 8.10 3kk7B1 GLU 43 H 0.00 0.09 0.01 -0.55 8.60 8.16 3kk7B1 GLU 43 HA 0.00 -0.00 0.51 -0.75 4.29 4.04 3kk7B1 GLU 43 HB2 0.01 -0.02 0.02 -0.04 2.09 2.05 3kk7B1 GLU 43 HB3 0.01 0.10 0.02 -0.04 1.99 2.08 3kk7B1 GLU 43 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.27 3kk7B1 GLU 43 HG3 0.00 -0.00 0.01 -0.04 2.34 2.31 3kk7B1 ARG 44 H 0.03 0.03 0.10 -0.55 8.46 8.06 3kk7B1 ARG 44 HA 0.06 0.19 0.29 -0.75 4.34 4.12 3kk7B1 ARG 44 HB2 0.07 -0.08 0.14 -0.04 1.90 1.99 3kk7B1 ARG 44 HB3 0.07 -0.07 0.08 -0.04 1.80 1.83 3kk7B1 ARG 44 HG2 0.10 0.20 -0.25 -0.04 1.67 1.68 3kk7B1 ARG 44 HG3 0.12 0.00 0.09 -0.04 1.67 1.84 3kk7B1 ARG 44 HD2 0.22 -0.04 0.04 -0.04 3.22 3.39 3kk7B1 ARG 44 HD3 0.19 -0.08 -0.06 -0.04 3.22 3.22 3kk7B1 ASN 45 H 0.06 0.72 0.29 -0.55 8.53 9.06 3kk7B1 ASN 45 HA 0.03 -0.05 0.44 -0.75 4.76 4.44 3kk7B1 ASN 45 HB2 0.04 0.08 0.20 -0.04 2.88 3.16 3kk7B1 ASN 45 HB3 0.06 0.08 0.24 -0.04 2.79 3.12 3kk7B1 ASN 45 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.97 3kk7B1 ASN 45 HD22 0.03 0.09 0.04 -0.04 7.74 7.86 3kk7B1 SER 46 H 0.03 0.08 0.21 -0.55 8.46 8.23 3kk7B1 SER 46 HA 0.04 0.17 0.29 -0.75 4.49 4.24 3kk7B1 SER 46 HB2 0.02 -0.01 0.09 -0.04 3.95 4.01 3kk7B1 SER 46 HB3 0.02 0.04 0.12 -0.04 3.93 4.07 3kk7B1 SER 47 H 0.03 -0.00 -0.27 -0.55 8.46 7.67 3kk7B1 SER 47 HA 0.01 0.14 0.70 -0.75 4.49 4.59 3kk7B1 SER 47 HB2 0.01 -0.01 0.08 -0.04 3.95 4.00 3kk7B1 SER 47 HB3 0.01 -0.05 0.04 -0.04 3.93 3.89 3kk7B1 LEU 48 H 0.04 0.34 -0.28 -0.55 8.37 7.92 3kk7B1 LEU 48 HA 0.03 -0.00 0.57 -0.75 4.35 4.20 3kk7B1 LEU 48 HB2 0.08 0.14 0.06 -0.04 1.64 1.87 3kk7B1 LEU 48 HB3 0.08 0.15 0.09 -0.04 1.64 1.92 3kk7B1 LEU 48 HG 0.06 -0.16 0.02 -0.04 1.64 1.52 3kk7B1 LEU 48 HD13 0.10 0.03 0.03 -0.04 0.93 1.04 3kk7B1 LEU 48 HD23 0.07 -0.01 0.07 -0.04 0.89 0.97 3kk7B1 PRO 49 HA -0.06 0.10 0.56 -0.51 4.44 4.53 3kk7B1 PRO 49 HB2 -0.11 -0.05 0.01 -0.04 2.28 2.09 3kk7B1 PRO 49 HB3 -0.05 0.01 0.09 -0.04 2.02 2.03 3kk7B1 PRO 49 HG2 0.01 0.05 -0.01 -0.04 2.03 2.05 3kk7B1 PRO 49 HG3 0.01 -0.02 0.05 -0.04 2.03 2.03 3kk7B1 PRO 49 HD2 0.04 0.08 0.22 -0.04 3.68 3.97 3kk7B1 PRO 49 HD3 0.01 0.13 0.18 -0.04 3.65 3.93 3kk7B1 ARG 50 H -0.22 0.10 0.02 -0.55 8.46 7.81 3kk7B1 ARG 50 HA -0.64 0.27 0.78 -0.75 4.34 4.00 3kk7B1 ARG 50 HB2 -0.19 -0.05 0.16 -0.04 1.90 1.78 3kk7B1 ARG 50 HB3 -0.08 -0.01 0.15 -0.04 1.80 1.81 3kk7B1 ARG 50 HG2 0.10 0.13 -0.18 -0.04 1.67 1.68 3kk7B1 ARG 50 HG3 -0.03 0.04 -0.15 -0.04 1.67 1.49 3kk7B1 ARG 50 HD2 0.07 0.03 -0.03 -0.04 3.22 3.25 3kk7B1 ARG 50 HD3 0.03 -0.06 0.01 -0.04 3.22 3.16 3kk7B1 VAL 51 H -0.61 0.28 -0.30 -0.55 8.24 7.06 3kk7B1 VAL 51 HA -0.71 0.13 0.81 -0.75 4.13 3.61 3kk7B1 VAL 51 HB -0.19 -0.01 0.05 -0.04 2.12 1.93 3kk7B1 VAL 51 HG13 -0.26 0.01 -0.19 -0.04 0.97 0.50 3kk7B1 VAL 51 HG23 -0.23 -0.02 -0.09 -0.04 0.95 0.56 3kk7B1 TRP 52 H -0.44 0.14 0.11 -0.55 7.97 7.22 3kk7B1 TRP 52 HA 0.15 0.21 0.62 -0.75 4.62 4.84 3kk7B1 TRP 52 HB2 0.05 0.08 -0.35 -0.04 3.23 2.97 3kk7B1 TRP 52 HB3 0.05 0.09 -0.20 -0.04 3.23 3.13 3kk7B1 TRP 52 HD1 0.02 0.12 -0.03 -0.04 7.22 7.28 3kk7B1 TRP 52 HE1 0.01 -0.01 -0.01 -0.04 10.20 10.15 3kk7B1 TRP 52 HE3 0.01 0.07 -0.23 -0.04 7.59 7.39 3kk7B1 TRP 52 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.39 3kk7B1 TRP 52 HZ3 -0.01 0.20 0.06 -0.04 7.13 7.34 3kk7B1 TRP 52 HH2 0.01 0.06 0.03 -0.04 7.19 7.25 3kk7B1 SER 53 H 0.03 0.10 0.05 -0.55 8.46 8.09 3kk7B1 SER 53 HA 0.30 0.16 0.49 -0.75 4.49 4.69 3kk7B1 SER 53 HB2 0.09 0.37 0.01 -0.04 3.95 4.37 3kk7B1 SER 53 HB3 0.17 0.03 -0.23 -0.04 3.93 3.85 3kk7B1 LYS 54 H -0.04 0.34 0.17 -0.55 8.42 8.33 3kk7B1 LYS 54 HA -0.18 0.12 0.76 -0.75 4.32 4.27 3kk7B1 LYS 54 HB2 -0.19 0.01 0.02 -0.04 1.87 1.67 3kk7B1 LYS 54 HB3 -0.58 0.01 -0.07 -0.04 1.79 1.10 3kk7B1 LYS 54 HG2 -0.08 0.03 0.07 -0.04 1.46 1.44 3kk7B1 LYS 54 HG3 -0.03 -0.07 0.03 -0.04 1.46 1.35 3kk7B1 LYS 55 H -0.06 0.15 0.00 -0.55 8.42 7.96 3kk7B1 LYS 55 HA -0.02 0.16 0.47 -0.75 4.32 4.18 3kk7B1 THR 56 H -0.02 0.57 -0.06 -0.55 8.28 8.22 3kk7B1 THR 56 HA -0.02 0.05 0.12 -0.75 4.39 3.79 3kk7B1 PHE 66 HA -0.23 -0.11 0.22 -0.75 4.62 3.75 3kk7B1 PHE 66 HB2 -0.02 -0.01 0.11 -0.04 3.15 3.20 3kk7B1 PHE 66 HB3 -0.50 -0.02 -0.02 -0.04 3.06 2.48 3kk7B1 PHE 66 HD2 -0.06 -0.05 -0.02 -0.04 7.28 7.11 3kk7B1 PHE 66 HE2 0.03 0.13 -0.04 -0.04 7.38 7.46 3kk7B1 PHE 66 HZ 0.04 0.11 -0.26 -0.04 7.32 7.16 3kk7B1 THR 67 H -0.00 0.10 0.10 -0.55 8.28 7.93 3kk7B1 THR 67 HA 0.01 0.23 0.83 -0.75 4.39 4.71 3kk7B1 THR 67 HB -0.01 -0.03 0.17 -0.04 4.32 4.41 3kk7B1 THR 67 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 3kk7B1 ASP 68 H -0.06 0.21 -0.05 -0.55 8.40 7.96 3kk7B1 ASP 68 HA 0.00 0.22 0.77 -0.75 4.63 4.87 3kk7B1 ASP 68 HB2 -0.01 0.09 -0.25 -0.04 2.71 2.50 3kk7B1 ASP 68 HB3 -0.02 -0.03 -0.02 -0.04 2.70 2.59 3kk7B1 ALA 69 H 0.07 0.24 0.11 -0.55 8.40 8.27 3kk7B1 ALA 69 HA 0.32 0.12 0.42 -0.75 4.34 4.44 3kk7B1 ALA 69 HB3 0.20 0.07 -0.04 -0.04 1.41 1.59 3kk7B1 THR 70 H 0.07 0.05 -0.25 -0.55 8.28 7.60 3kk7B1 THR 70 HA 0.18 0.19 0.53 -0.75 4.39 4.53 3kk7B1 THR 70 HB 0.04 0.04 0.07 -0.04 4.32 4.43 3kk7B1 THR 70 HG23 0.04 -0.00 -0.03 -0.04 1.22 1.18 3kk7B1 ASP 71 H -0.12 0.39 -0.56 -0.55 8.40 7.57 3kk7B1 ASP 71 HA 0.00 0.16 0.40 -0.75 4.63 4.44 3kk7B1 ASP 71 HB2 -0.23 0.14 0.08 -0.04 2.71 2.67 3kk7B1 ASP 71 HB3 0.03 0.05 0.14 -0.04 2.70 2.88 3kk7B1 PHE 72 H 0.10 0.15 -0.47 -0.55 8.34 7.56 3kk7B1 PHE 72 HA -0.24 0.18 0.61 -0.75 4.62 4.42 3kk7B1 PHE 72 HB2 -0.51 0.06 -0.07 -0.04 3.15 2.59 3kk7B1 PHE 72 HB3 -0.46 -0.02 -0.01 -0.04 3.06 2.53 3kk7B1 PHE 72 HD2 -0.51 0.12 0.01 -0.04 7.28 6.86 3kk7B1 PHE 72 HE2 -0.52 0.01 -0.01 -0.04 7.38 6.82 3kk7B1 PHE 72 HZ -0.19 0.01 -0.04 -0.04 7.32 7.06 3kk7B1 LEU 73 H 0.26 0.17 -0.24 -0.55 8.37 8.01 3kk7B1 LEU 73 HA 0.25 0.07 0.34 -0.75 4.35 4.25 3kk7B1 LEU 73 HB2 0.19 0.02 0.00 -0.04 1.64 1.81 3kk7B1 LEU 73 HB3 0.09 -0.00 -0.04 -0.04 1.64 1.65 3kk7B1 LEU 73 HG 0.04 0.01 -0.09 -0.04 1.64 1.57 3kk7B1 LEU 73 HD13 0.06 0.04 -0.33 -0.04 0.93 0.66 3kk7B1 LEU 73 HD23 -0.02 -0.01 -0.34 -0.04 0.89 0.48 3kk7B1 GLY 74 H 0.03 0.60 0.32 -0.55 8.43 8.83 3kk7B1 GLY 74 HA2 -0.13 -0.01 0.37 -0.51 4.01 3.73 3kk7B1 GLY 74 HA3 -0.01 0.08 0.62 -0.51 4.01 4.19 3kk7B1 CYS 75 H 0.05 0.51 -0.22 -0.55 8.50 8.29 3kk7B1 CYS 75 HA 0.07 0.07 0.98 -0.75 4.58 4.95 3kk7B1 CYS 75 HB2 0.08 0.09 0.04 -0.04 2.97 3.15 3kk7B1 CYS 75 HB3 0.13 -0.00 -0.05 -0.04 2.97 3.00 3kk7B1 SER 76 H 0.14 0.51 0.32 -0.55 8.46 8.89 3kk7B1 SER 76 HA 0.09 0.26 0.76 -0.75 4.49 4.85 3kk7B1 SER 76 HB2 0.22 0.05 -0.07 -0.04 3.95 4.12 3kk7B1 SER 76 HB3 0.31 -0.06 0.07 -0.04 3.93 4.21 3kk7B1 TYR 77 H 0.24 0.50 0.27 -0.55 8.29 8.75 3kk7B1 TYR 77 HA 0.03 0.41 0.82 -0.75 4.56 5.06 3kk7B1 TYR 77 HB2 0.06 0.06 -0.23 -0.04 3.06 2.90 3kk7B1 TYR 77 HB3 0.19 -0.15 -0.08 -0.04 2.98 2.90 3kk7B1 TYR 77 HD2 0.11 -0.03 -0.36 -0.04 7.15 6.83 3kk7B1 TYR 77 HE2 0.05 -0.01 -0.21 -0.04 6.85 6.65 3kk7B1 ALA 78 H -0.51 0.62 0.17 -0.55 8.40 8.14 3kk7B1 ALA 78 HA 0.02 -0.10 0.76 -0.75 4.34 4.26 3kk7B1 ALA 78 HB3 -0.12 0.04 -0.07 -0.04 1.41 1.22 3kk7B1 VAL 79 H 0.14 0.09 0.14 -0.55 8.24 8.06 3kk7B1 VAL 79 HA 0.15 0.15 0.64 -0.75 4.13 4.32 3kk7B1 VAL 79 HB 0.24 -0.05 0.10 -0.04 2.12 2.36 3kk7B1 VAL 79 HG13 -0.00 0.02 -0.27 -0.04 0.97 0.68 3kk7B1 VAL 79 HG23 0.67 0.02 -0.11 -0.04 0.95 1.49 3kk7B1 GLU 80 H 0.09 0.05 0.08 -0.55 8.60 8.27 3kk7B1 GLU 80 HA 0.03 0.23 0.10 -0.75 4.29 3.90 3kk7B1 GLU 80 HB2 0.10 -0.08 0.11 -0.04 2.09 2.18 3kk7B1 GLU 80 HB3 0.06 0.04 0.06 -0.04 1.99 2.11 3kk7B1 GLU 80 HG2 0.04 0.07 -0.15 -0.04 2.34 2.25 3kk7B1 GLU 80 HG3 0.10 0.02 0.04 -0.04 2.34 2.46 3kk7B1 ASN 81 H 0.01 -0.01 -0.14 -0.55 8.53 7.84 3kk7B1 ASN 81 HA -0.02 0.22 0.72 -0.75 4.76 4.92 3kk7B1 ASN 81 HB2 -0.01 0.02 -0.04 -0.04 2.88 2.81 3kk7B1 ASN 81 HB3 -0.02 0.05 0.13 -0.04 2.79 2.91 3kk7B1 ASN 81 HD21 0.01 -0.02 -0.10 -0.04 7.03 6.89 3kk7B1 ASN 81 HD22 -0.01 0.09 -0.09 -0.04 7.74 7.69 3kk7B1 GLY 82 H -0.05 0.13 -0.84 -0.55 8.43 7.12 3kk7B1 GLY 82 HA2 -0.12 0.17 0.48 -0.51 4.01 4.02 3kk7B1 GLY 82 HA3 -0.14 0.07 0.24 -0.51 4.01 3.67 3kk7B1 THR 83 H -0.12 0.09 0.07 -0.55 8.28 7.77 3kk7B1 THR 83 HA -0.08 0.21 0.57 -0.75 4.39 4.34 3kk7B1 THR 83 HB -0.08 0.04 0.03 -0.04 4.32 4.27 3kk7B1 THR 83 HG23 -0.14 0.03 -0.04 -0.04 1.22 1.02 3kk7B1 SER 84 H -0.03 0.07 -0.12 -0.55 8.46 7.83 3kk7B1 SER 84 HA 0.04 0.03 0.15 -0.75 4.49 3.96 3kk7B1 SER 84 HB2 -0.18 -0.11 0.01 -0.04 3.95 3.63 3kk7B1 SER 84 HB3 -0.09 0.12 -0.53 -0.04 3.93 3.39 3kk7B1 ILE 85 H 0.01 0.02 -0.40 -0.55 8.25 7.34 3kk7B1 ILE 85 HA 0.10 0.13 0.69 -0.75 4.18 4.35 3kk7B1 ILE 85 HB -0.00 -0.10 0.00 -0.04 1.89 1.75 3kk7B1 ILE 85 HG12 -0.01 0.02 -0.24 -0.04 1.49 1.22 3kk7B1 ILE 85 HG13 -0.02 0.02 -0.11 -0.04 1.21 1.06 3kk7B1 ILE 85 HG23 0.05 0.04 -0.17 -0.04 0.93 0.81 3kk7B1 ILE 85 HD13 0.04 0.02 -0.13 -0.04 0.88 0.77 3kk7B1 ILE 86 H 0.16 0.18 0.01 -0.55 8.25 8.05 3kk7B1 ILE 86 HA 0.24 0.00 0.21 -0.75 4.18 3.88 3kk7B1 ILE 86 HB 0.11 0.03 0.08 -0.04 1.89 2.06 3kk7B1 ILE 86 HG12 0.08 -0.03 -0.07 -0.04 1.49 1.44 3kk7B1 ILE 86 HG13 0.26 0.06 -0.01 -0.04 1.21 1.49 3kk7B1 ILE 86 HG23 0.07 0.01 -0.12 -0.04 0.93 0.85 3kk7B1 ILE 86 HD13 0.07 0.01 -0.18 -0.04 0.88 0.74 3kk7B1 GLY 87 H 0.26 0.13 0.11 -0.55 8.43 8.39 3kk7B1 GLY 87 HA2 0.02 0.03 0.09 -0.51 4.01 3.65 3kk7B1 GLY 87 HA3 0.06 0.02 0.29 -0.51 4.01 3.87 3kk7B1 ASP 88 H 0.11 0.39 -0.30 -0.55 8.40 8.06 3kk7B1 ASP 88 HA -0.05 0.07 0.33 -0.75 4.63 4.22 3kk7B1 ASP 88 HB2 -0.03 0.05 -0.03 -0.04 2.71 2.67 3kk7B1 ASP 88 HB3 -0.09 -0.06 0.12 -0.04 2.70 2.63 3kk7B1 PHE 89 H -0.04 0.19 0.22 -0.55 8.34 8.15 3kk7B1 PHE 89 HA -0.59 0.12 0.34 -0.75 4.62 3.73 3kk7B1 PHE 89 HB2 -0.93 0.05 0.10 -0.04 3.15 2.33 3kk7B1 PHE 89 HB3 -0.44 0.04 0.20 -0.04 3.06 2.82 3kk7B1 PHE 89 HD2 -0.00 0.05 -0.11 -0.04 7.28 7.18 3kk7B1 PHE 89 HE2 0.07 -0.01 0.05 -0.04 7.38 7.45 3kk7B1 PHE 89 HZ 0.05 0.03 0.05 -0.04 7.32 7.41 3kk7B1 ALA 90 H -1.03 -0.01 -0.34 -0.55 8.40 6.47 3kk7B1 ALA 90 HA -0.22 0.15 0.44 -0.75 4.34 3.95 3kk7B1 ALA 90 HB3 -0.43 -0.01 0.04 -0.04 1.41 0.96 3kk7B1 ASN 91 H -0.26 0.58 -0.41 -0.55 8.53 7.90 3kk7B1 ASN 91 HA -0.27 0.14 0.69 -0.75 4.76 4.57 3kk7B1 ASN 91 HB2 -0.60 0.12 0.05 -0.04 2.88 2.40 3kk7B1 ASN 91 HB3 -1.00 -0.03 0.18 -0.04 2.79 1.90 3kk7B1 ASN 91 HD21 -0.06 -0.34 0.09 -0.04 7.03 6.69 3kk7B1 ASN 91 HD22 -0.01 0.07 0.05 -0.04 7.74 7.80 3kk7B1 ALA 92 H -0.16 0.45 -0.20 -0.55 8.40 7.94 3kk7B1 ALA 92 HA -0.01 0.18 0.72 -0.75 4.34 4.48 3kk7B1 ALA 92 HB3 -0.10 -0.01 0.07 -0.04 1.41 1.33 3kk7B1 LYS 93 H -0.02 0.48 0.16 -0.55 8.42 8.49 3kk7B1 LYS 93 HA -0.25 0.21 0.92 -0.75 4.32 4.45 3kk7B1 LYS 93 HB2 -0.20 0.03 0.17 -0.04 1.87 1.82 3kk7B1 LYS 93 HB3 -0.88 -0.01 0.02 -0.04 1.79 0.88 3kk7B1 LYS 93 HG2 -0.16 0.05 -0.34 -0.04 1.46 0.97 3kk7B1 LYS 93 HG3 -0.13 -0.01 -0.22 -0.04 1.46 1.06 3kk7B1 LYS 93 HD2 -0.22 0.01 -0.07 -0.04 1.69 1.37 3kk7B1 LYS 93 HD3 -0.23 0.06 -0.09 -0.04 1.68 1.37 3kk7B1 LYS 93 HE2 -0.15 -0.02 -0.12 -0.04 2.99 2.66 3kk7B1 LYS 93 HE3 -0.10 -0.06 -0.13 -0.04 2.99 2.66 3kk7B1 TYR 94 H -0.01 0.11 0.23 -0.55 8.29 8.07 3kk7B1 TYR 94 HA 0.08 0.29 1.01 -0.75 4.56 5.19 3kk7B1 TYR 94 HB2 -0.37 -0.04 -0.05 -0.04 3.06 2.57 3kk7B1 TYR 94 HB3 -0.05 0.01 0.05 -0.04 2.98 2.95 3kk7B1 TYR 94 HD2 -0.53 0.00 -0.13 -0.04 7.15 6.46 3kk7B1 TYR 94 HE2 -0.15 0.09 -0.15 -0.04 6.85 6.60 3kk7B1 PRO 95 HA 0.13 0.11 0.52 -0.51 4.44 4.70 3kk7B1 PRO 95 HB2 0.14 -0.15 0.03 -0.04 2.28 2.25 3kk7B1 PRO 95 HB3 0.11 0.21 0.10 -0.04 2.02 2.39 3kk7B1 PRO 95 HG2 0.11 -0.05 0.11 -0.04 2.03 2.16 3kk7B1 PRO 95 HG3 0.14 0.13 0.09 -0.04 2.03 2.35 3kk7B1 PRO 95 HD2 0.21 0.02 0.24 -0.04 3.68 4.11 3kk7B1 PRO 95 HD3 0.21 0.24 0.21 -0.04 3.65 4.27 3kk7B1 VAL 96 H -0.03 0.63 0.49 -0.55 8.24 8.77 3kk7B1 VAL 96 HA -0.41 0.05 0.77 -0.75 4.13 3.79 3kk7B1 VAL 96 HB -0.39 0.14 0.17 -0.04 2.12 1.99 3kk7B1 VAL 96 HG13 -1.10 -0.02 -0.13 -0.04 0.97 -0.32 3kk7B1 VAL 96 HG23 -0.33 0.00 -0.07 -0.04 0.95 0.52 3kk7B1 VAL 97 H -0.15 0.44 0.33 -0.55 8.24 8.31 3kk7B1 VAL 97 HA 0.05 0.13 0.71 -0.75 4.13 4.26 3kk7B1 VAL 97 HB -0.01 0.02 0.16 -0.04 2.12 2.25 3kk7B1 VAL 97 HG13 0.12 -0.01 -0.03 -0.04 0.97 1.00 3kk7B1 VAL 97 HG23 -0.04 0.01 0.00 -0.04 0.95 0.88 3kk7B1 ASN 98 H 0.15 0.96 0.31 -0.55 8.53 9.40 3kk7B1 ASN 98 HA 0.09 0.22 0.74 -0.75 4.76 5.06 3kk7B1 ASN 98 HB2 0.12 -0.02 -0.23 -0.04 2.88 2.71 3kk7B1 ASN 98 HB3 0.17 0.06 -0.01 -0.04 2.79 2.97 3kk7B1 ASN 98 HD21 0.07 -0.01 -0.02 -0.04 7.03 7.03 3kk7B1 ASN 98 HD22 0.09 0.05 -0.03 -0.04 7.74 7.81 3kk7B1 LYS 100 HA 0.02 -0.01 0.29 -0.75 4.32 3.87 3kk7B1 LYS 100 HB2 0.03 0.04 0.08 -0.04 1.87 1.98 3kk7B1 LYS 100 HB3 0.04 -0.03 -0.04 -0.04 1.79 1.72 3kk7B1 LYS 100 HG2 0.02 -0.02 -0.04 -0.04 1.46 1.37 3kk7B1 LYS 100 HG3 0.02 0.02 0.01 -0.04 1.46 1.46 3kk7B1 LYS 100 HD2 0.02 0.01 -0.03 -0.04 1.69 1.66 3kk7B1 LYS 100 HD3 0.02 -0.00 -0.09 -0.04 1.68 1.57 3kk7B1 LYS 100 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 3kk7B1 LYS 100 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 3kk7B1 LYS 101 H 0.08 0.20 -0.59 -0.55 8.42 7.56 3kk7B1 LYS 101 HA 0.07 0.03 0.44 -0.75 4.32 4.11 3kk7B1 LYS 101 HB2 0.20 0.11 0.09 -0.04 1.87 2.23 3kk7B1 LYS 101 HB3 0.28 0.01 0.02 -0.04 1.79 2.05 3kk7B1 LYS 101 HG2 0.08 -0.03 0.02 -0.04 1.46 1.48 3kk7B1 LYS 101 HG3 0.08 -0.04 -0.02 -0.04 1.46 1.44 3kk7B1 LYS 101 HD2 0.06 -0.03 0.01 -0.04 1.69 1.69 3kk7B1 LYS 101 HD3 0.10 0.05 -0.00 -0.04 1.68 1.79 3kk7B1 LYS 101 HE2 0.10 -0.05 0.03 -0.04 2.99 3.02 3kk7B1 LYS 101 HE3 0.03 -0.04 0.04 -0.04 2.99 2.99 3kk7B1 LEU 102 H 0.04 0.59 0.21 -0.55 8.37 8.67 3kk7B1 LEU 102 HA -0.76 0.05 0.47 -0.75 4.35 3.35 3kk7B1 LEU 102 HB2 -0.04 0.08 0.09 -0.04 1.64 1.73 3kk7B1 LEU 102 HB3 -0.02 0.00 -0.06 -0.04 1.64 1.52 3kk7B1 LEU 102 HG -0.11 -0.02 -0.25 -0.04 1.64 1.21 3kk7B1 LEU 102 HD13 -0.44 -0.01 0.00 -0.04 0.93 0.44 3kk7B1 LEU 102 HD23 0.17 0.01 -0.08 -0.04 0.89 0.95 3kk7B1 LEU 103 H -0.03 0.20 -0.30 -0.55 8.37 7.69 3kk7B1 LEU 103 HA -0.06 0.09 -0.07 -0.75 4.35 3.56 3kk7B1 LEU 103 HB2 -0.01 0.07 -0.04 -0.04 1.64 1.62 3kk7B1 LEU 103 HB3 -0.01 0.00 -0.03 -0.04 1.64 1.56 3kk7B1 LEU 103 HG 0.01 -0.01 -0.13 -0.04 1.64 1.48 3kk7B1 LEU 103 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 3kk7B1 LEU 103 HD23 0.04 0.01 -0.18 -0.04 0.89 0.72 3kk7B1 GLU 104 H -0.05 0.30 -0.46 -0.55 8.60 7.84 3kk7B1 GLU 104 HA -0.05 0.01 0.43 -0.75 4.29 3.92 3kk7B1 GLU 104 HB2 -0.01 0.19 0.11 -0.04 2.09 2.34 3kk7B1 GLU 104 HB3 -0.03 -0.05 -0.09 -0.04 1.99 1.78 3kk7B1 GLU 104 HG2 -0.01 -0.07 0.02 -0.04 2.34 2.24 3kk7B1 GLU 104 HG3 -0.01 0.06 0.03 -0.04 2.34 2.38 3kk7B1 ARG 105 H -0.18 0.31 -0.18 -0.55 8.46 7.86 3kk7B1 ARG 105 HA -0.26 0.06 0.71 -0.75 4.34 4.10 3kk7B1 ARG 105 HB2 -0.15 -0.04 0.09 -0.04 1.90 1.76 3kk7B1 ARG 105 HB3 -0.47 0.13 0.18 -0.04 1.80 1.60 3kk7B1 ARG 105 HG2 -0.48 -0.04 -0.02 -0.04 1.67 1.09 3kk7B1 ARG 105 HG3 -2.01 -0.00 -0.27 -0.04 1.67 -0.66 3kk7B1 ARG 105 HD2 -0.40 0.04 0.15 -0.04 3.22 2.97 3kk7B1 ARG 105 HD3 -0.23 -0.03 0.04 -0.04 3.22 2.96 3kk7B1 TYR 106 H -0.28 0.70 0.04 -0.55 8.29 8.21 3kk7B1 TYR 106 HA -0.24 0.20 0.95 -0.75 4.56 4.72 3kk7B1 TYR 106 HB2 -0.99 0.03 0.11 -0.04 3.06 2.17 3kk7B1 TYR 106 HB3 -1.03 -0.10 0.06 -0.04 2.98 1.87 3kk7B1 TYR 106 HD2 -0.52 0.03 -0.02 -0.04 7.15 6.61 3kk7B1 TYR 106 HE2 -0.04 -0.01 -0.05 -0.04 6.85 6.71 3kk7B1 PRO 107 HA -0.01 0.06 0.35 -0.51 4.44 4.34 3kk7B1 PRO 107 HB2 0.00 -0.03 -0.01 -0.04 2.28 2.19 3kk7B1 PRO 107 HB3 -0.01 0.02 0.11 -0.04 2.02 2.09 3kk7B1 PRO 107 HG2 -0.02 -0.05 0.05 -0.04 2.03 1.96 3kk7B1 PRO 107 HG3 -0.04 0.12 0.05 -0.04 2.03 2.12 3kk7B1 PRO 107 HD2 -0.04 -0.01 0.10 -0.04 3.68 3.69 3kk7B1 PRO 107 HD3 -0.11 0.31 -0.44 -0.04 3.65 3.37 3kk7B1 SER 108 H 0.07 0.06 -0.36 -0.55 8.46 7.68 3kk7B1 SER 108 HA 0.06 0.26 0.69 -0.75 4.49 4.74 3kk7B1 SER 108 HB2 0.07 0.01 0.14 -0.04 3.95 4.13 3kk7B1 SER 108 HB3 0.06 -0.03 0.05 -0.04 3.93 3.97 3kk7B1 TYR 109 H 0.22 0.59 -0.27 -0.55 8.29 8.28 3kk7B1 TYR 109 HA -0.05 0.01 0.61 -0.75 4.56 4.37 3kk7B1 TYR 109 HB2 -0.01 0.20 0.05 -0.04 3.06 3.26 3kk7B1 TYR 109 HB3 -0.05 -0.06 0.06 -0.04 2.98 2.89 3kk7B1 TYR 109 HD2 -0.09 -0.02 -0.12 -0.04 7.15 6.87 3kk7B1 TYR 109 HE2 -0.30 0.01 -0.03 -0.04 6.85 6.49 3kk7B1 ILE 110 H 0.08 0.28 -0.26 -0.55 8.25 7.80 3kk7B1 ILE 110 HA 0.00 0.23 0.89 -0.75 4.18 4.56 3kk7B1 ILE 110 HB 0.03 -0.05 -0.02 -0.04 1.89 1.81 3kk7B1 ILE 110 HG12 -0.01 -0.04 -0.13 -0.04 1.49 1.27 3kk7B1 ILE 110 HG13 -0.01 0.04 0.01 -0.04 1.21 1.21 3kk7B1 ILE 110 HG23 0.02 0.03 0.02 -0.04 0.93 0.96 3kk7B1 ILE 110 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.81 3kk7B1 ASN 111 H -0.05 0.30 0.12 -0.55 8.53 8.35 3kk7B1 ASN 111 HA -0.02 0.18 0.87 -0.75 4.76 5.03 3kk7B1 ASN 111 HB2 -0.03 0.06 -0.29 -0.04 2.88 2.58 3kk7B1 ASN 111 HB3 -0.06 -0.01 0.08 -0.04 2.79 2.75 3kk7B1 ASN 111 HD21 -0.03 -0.05 -0.07 -0.04 7.03 6.83 3kk7B1 ASN 111 HD22 -0.05 -0.02 -0.08 -0.04 7.74 7.54 3kk7B1 PRO 112 HA -0.07 0.16 0.82 -0.51 4.44 4.84 3kk7B1 PRO 112 HB2 -0.01 -0.01 -0.04 -0.04 2.28 2.18 3kk7B1 PRO 112 HB3 -0.03 0.01 0.05 -0.04 2.02 2.02 3kk7B1 PRO 112 HG2 -0.01 0.00 0.06 -0.04 2.03 2.04 3kk7B1 PRO 112 HG3 -0.01 0.02 0.02 -0.04 2.03 2.03 3kk7B1 PRO 112 HD2 -0.01 0.11 0.20 -0.04 3.68 3.94 3kk7B1 PRO 112 HD3 -0.01 0.14 -0.09 -0.04 3.65 3.65 3kk7B1 LYS 113 H -0.04 0.29 0.11 -0.55 8.42 8.23 3kk7B1 LYS 113 HA -0.01 0.08 0.69 -0.75 4.32 4.33 3kk7B1 LYS 113 HB2 -0.02 0.05 -0.22 -0.04 1.87 1.64 3kk7B1 LYS 113 HB3 -0.02 0.01 0.02 -0.04 1.79 1.76 3kk7B1 LYS 113 HG2 0.01 0.16 -0.18 -0.04 1.46 1.40 3kk7B1 LYS 113 HG3 -0.00 -0.04 0.02 -0.04 1.46 1.40 3kk7B1 LYS 113 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.55 3kk7B1 LYS 113 HD3 -0.01 0.01 -0.09 -0.04 1.68 1.56 3kk7B1 LYS 113 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.86 3kk7B1 LYS 113 HE3 0.02 0.03 -0.09 -0.04 2.99 2.92 3kk7B1 GLU 114 H 0.01 0.09 0.07 -0.55 8.60 8.22 3kk7B1 GLU 114 HA 0.03 0.08 0.66 -0.75 4.29 4.32 3kk7B1 GLU 114 HB2 0.02 -0.09 0.17 -0.04 2.09 2.15 3kk7B1 GLU 114 HB3 0.03 0.03 0.01 -0.04 1.99 2.01 3kk7B1 GLU 114 HG2 0.04 0.06 0.16 -0.04 2.34 2.56 3kk7B1 GLU 114 HG3 0.02 -0.08 0.07 -0.04 2.34 2.30 3kk7B1 LEU 115 H 0.06 0.39 0.16 -0.55 8.37 8.44 3kk7B1 LEU 115 HA 0.04 0.10 0.56 -0.75 4.35 4.29 3kk7B1 LEU 115 HB2 0.09 -0.06 -0.29 -0.04 1.64 1.34 3kk7B1 LEU 115 HB3 0.05 -0.04 -0.13 -0.04 1.64 1.48 3kk7B1 LEU 115 HG 0.09 0.08 -0.19 -0.04 1.64 1.57 3kk7B1 LEU 115 HD13 0.18 0.00 -0.12 -0.04 0.93 0.95 3kk7B1 LEU 115 HD23 0.05 0.00 -0.01 -0.04 0.89 0.89 3kk7B1 ARG 116 H 0.03 0.13 -0.12 -0.55 8.46 7.95 3kk7B1 ARG 116 HA 0.04 0.21 0.64 -0.75 4.34 4.48 3kk7B1 ARG 116 HB2 0.02 -0.08 0.10 -0.04 1.90 1.90 3kk7B1 ARG 116 HB3 0.03 -0.03 0.12 -0.04 1.80 1.88 3kk7B1 ARG 116 HG2 0.04 0.42 -0.08 -0.04 1.67 2.02 3kk7B1 ARG 116 HG3 0.03 -0.10 -0.06 -0.04 1.67 1.50 3kk7B1 ARG 116 HD2 0.04 -0.06 0.06 -0.04 3.22 3.22 3kk7B1 ARG 116 HD3 0.06 0.08 0.15 -0.04 3.22 3.46 3kk7B1 THR 117 H 0.03 0.83 0.33 -0.55 8.28 8.92 3kk7B1 THR 117 HA -0.00 0.12 0.68 -0.75 4.39 4.43 3kk7B1 THR 117 HB -0.00 0.07 -0.12 -0.04 4.32 4.22 3kk7B1 THR 117 HG23 -0.01 -0.02 -0.15 -0.04 1.22 1.00 3kk7B1 THR 118 H -0.03 0.21 0.25 -0.55 8.28 8.16 3kk7B1 THR 118 HA 0.13 0.37 1.01 -0.75 4.39 5.14 3kk7B1 THR 118 HB -0.21 0.02 0.09 -0.04 4.32 4.18 3kk7B1 THR 118 HG23 0.02 -0.00 -0.11 -0.04 1.22 1.09 3kk7B1 GLU 119 H 0.21 0.53 0.31 -0.55 8.60 9.11 3kk7B1 GLU 119 HA 0.03 0.12 0.89 -0.75 4.29 4.58 3kk7B1 GLU 119 HB2 -0.00 -0.01 -0.25 -0.04 2.09 1.78 3kk7B1 GLU 119 HB3 0.05 -0.03 -0.03 -0.04 1.99 1.94 3kk7B1 GLU 119 HG2 -0.04 0.01 -0.13 -0.04 2.34 2.14 3kk7B1 GLU 119 HG3 0.01 0.01 -0.10 -0.04 2.34 2.22 3kk7B1 THR 120 H 0.07 0.23 0.14 -0.55 8.28 8.17 3kk7B1 THR 120 HA 0.16 0.35 1.01 -0.75 4.39 5.15 3kk7B1 THR 120 HB 0.25 -0.01 0.01 -0.04 4.32 4.53 3kk7B1 THR 120 HG23 0.09 -0.01 0.12 -0.04 1.22 1.38 3kk7B1 LYS 121 H 0.06 0.67 0.29 -0.55 8.42 8.88 3kk7B1 LYS 121 HA 0.06 0.17 1.00 -0.75 4.32 4.79 3kk7B1 LYS 121 HB2 0.06 -0.04 0.05 -0.04 1.87 1.90 3kk7B1 LYS 121 HB3 0.05 0.02 -0.04 -0.04 1.79 1.78 3kk7B1 LYS 121 HG2 0.03 0.04 -0.10 -0.04 1.46 1.39 3kk7B1 LYS 121 HG3 0.04 -0.07 -0.32 -0.04 1.46 1.07 3kk7B1 LYS 121 HD2 0.04 -0.00 -0.09 -0.04 1.69 1.59 3kk7B1 LYS 121 HD3 0.03 0.00 -0.08 -0.04 1.68 1.59 3kk7B1 LYS 121 HE2 -0.02 -0.01 -0.11 -0.04 2.99 2.81 3kk7B1 LYS 121 HE3 -0.00 -0.01 -0.15 -0.04 2.99 2.78 3kk7B1 ALA 122 H 0.06 0.24 0.20 -0.55 8.40 8.36 3kk7B1 ALA 122 HA 0.09 0.32 1.13 -0.75 4.34 5.12 3kk7B1 ALA 122 HB3 0.06 -0.01 0.00 -0.04 1.41 1.42 3kk7B1 LEU 123 H 0.13 0.80 0.39 -0.55 8.37 9.15 3kk7B1 LEU 123 HA 0.11 0.10 0.87 -0.75 4.35 4.67 3kk7B1 LEU 123 HB2 0.10 0.01 -0.14 -0.04 1.64 1.57 3kk7B1 LEU 123 HB3 0.18 -0.02 0.08 -0.04 1.64 1.84 3kk7B1 LEU 123 HG 0.21 0.01 -0.29 -0.04 1.64 1.53 3kk7B1 LEU 123 HD13 0.08 -0.02 0.05 -0.04 0.93 1.00 3kk7B1 LEU 123 HD23 -0.01 0.05 -0.02 -0.04 0.89 0.88 3kk7B1 SER 124 H 0.12 0.19 0.21 -0.55 8.46 8.44 3kk7B1 SER 124 HA 0.10 0.29 1.11 -0.75 4.49 5.25 3kk7B1 SER 124 HB2 0.07 -0.08 0.17 -0.04 3.95 4.07 3kk7B1 SER 124 HB3 0.04 -0.00 0.08 -0.04 3.93 4.00 3kk7B1 TYR 125 H -0.11 0.82 0.24 -0.55 8.29 8.68 3kk7B1 TYR 125 HA 0.02 0.05 0.83 -0.75 4.56 4.71 3kk7B1 TYR 125 HB2 -0.03 -0.15 -0.27 -0.04 3.06 2.57 3kk7B1 TYR 125 HB3 0.03 0.15 -0.45 -0.04 2.98 2.67 3kk7B1 TYR 125 HD2 -0.09 0.04 -0.37 -0.04 7.15 6.70 3kk7B1 TYR 125 HE2 -0.14 0.03 -0.23 -0.04 6.85 6.47 3kk7B1 SER 126 H 0.07 0.09 0.17 -0.55 8.46 8.25 3kk7B1 SER 126 HA -0.09 0.17 0.51 -0.75 4.49 4.32 3kk7B1 SER 126 HB2 0.07 -0.13 0.15 -0.04 3.95 4.00 3kk7B1 SER 126 HB3 0.04 0.17 0.16 -0.04 3.93 4.26 3kk7B1 ASP 127 H 0.03 0.09 -0.07 -0.55 8.40 7.90 3kk7B1 ASP 127 HA -0.25 0.26 0.41 -0.75 4.63 4.29 3kk7B1 ASP 127 HB2 0.02 -0.02 0.19 -0.04 2.71 2.86 3kk7B1 ASP 127 HB3 -0.02 0.30 -0.06 -0.04 2.70 2.88 3kk7B1 PHE 128 H 0.07 0.26 0.12 -0.55 8.34 8.24 3kk7B1 PHE 128 HA 0.05 0.15 0.26 -0.75 4.62 4.32 3kk7B1 PHE 128 HB2 -0.02 0.02 0.07 -0.04 3.15 3.18 3kk7B1 PHE 128 HB3 -0.09 0.09 0.15 -0.04 3.06 3.16 3kk7B1 PHE 128 HD2 -0.00 -0.01 -0.01 -0.04 7.28 7.21 3kk7B1 PHE 128 HE2 -0.02 0.07 -0.10 -0.04 7.38 7.29 3kk7B1 PHE 128 HZ -0.22 0.08 -0.04 -0.04 7.32 7.10 3kk7B1 ASP 129 H 0.04 -0.00 -0.28 -0.55 8.40 7.61 3kk7B1 ASP 129 HA 0.01 0.24 0.85 -0.75 4.63 4.97 3kk7B1 ASP 129 HB2 -0.02 -0.05 0.05 -0.04 2.71 2.65 3kk7B1 ASP 129 HB3 -0.02 0.06 -0.01 -0.04 2.70 2.69 3kk7B1 ARG 130 H -0.01 0.02 -0.09 -0.55 8.46 7.83 3kk7B1 ARG 130 HA -0.04 0.11 0.43 -0.75 4.34 4.08 3kk7B1 ARG 130 HB2 0.07 0.00 0.13 -0.04 1.90 2.05 3kk7B1 ARG 130 HB3 0.03 0.08 0.15 -0.04 1.80 2.01 3kk7B1 ARG 130 HG2 -0.14 -0.03 0.04 -0.04 1.67 1.50 3kk7B1 ARG 130 HG3 -0.10 -0.05 0.09 -0.04 1.67 1.57 3kk7B1 ARG 130 HD2 -0.34 0.05 0.02 -0.04 3.22 2.91 3kk7B1 ARG 130 HD3 -0.83 0.01 0.03 -0.04 3.22 2.39 3kk7B1 LEU 131 H 0.01 0.23 -0.34 -0.55 8.37 7.73 3kk7B1 LEU 131 HA -0.45 0.08 0.33 -0.75 4.35 3.55 3kk7B1 LEU 131 HB2 -0.45 0.03 -0.03 -0.04 1.64 1.16 3kk7B1 LEU 131 HB3 -0.06 0.12 -0.18 -0.04 1.64 1.47 3kk7B1 LEU 131 HG 0.10 -0.07 -0.35 -0.04 1.64 1.28 3kk7B1 LEU 131 HD13 -0.59 0.01 -0.05 -0.04 0.93 0.27 3kk7B1 LEU 131 HD23 -0.28 0.03 -0.05 -0.04 0.89 0.55 3kk7B1 GLU 132 H 0.02 0.43 -0.51 -0.55 8.60 7.99 3kk7B1 GLU 132 HA 0.06 0.05 0.85 -0.75 4.29 4.49 3kk7B1 GLU 132 HB2 0.06 0.18 0.10 -0.04 2.09 2.39 3kk7B1 GLU 132 HB3 0.05 -0.04 0.20 -0.04 1.99 2.16 3kk7B1 GLU 132 HG2 0.28 0.05 -0.20 -0.04 2.34 2.43 3kk7B1 GLU 132 HG3 0.20 0.06 0.01 -0.04 2.34 2.56 3kk7B1 LYS 133 H 0.02 0.64 -0.28 -0.55 8.42 8.24 3kk7B1 LYS 133 HA 0.01 0.04 0.33 -0.75 4.32 3.95 3kk7B1 LYS 133 HB2 0.03 -0.05 0.14 -0.04 1.87 1.95 3kk7B1 LYS 133 HB3 0.02 0.04 0.24 -0.04 1.79 2.05 3kk7B1 LYS 133 HG2 0.05 0.03 0.09 -0.04 1.46 1.59 3kk7B1 LYS 133 HG3 0.05 -0.01 -0.15 -0.04 1.46 1.31 3kk7B1 LYS 133 HD2 0.08 -0.10 0.06 -0.04 1.69 1.69 3kk7B1 LYS 133 HD3 0.09 -0.03 0.13 -0.04 1.68 1.83 3kk7B1 LYS 133 HE2 0.11 0.09 0.14 -0.04 2.99 3.28 3kk7B1 LYS 133 HE3 0.08 -0.04 0.05 -0.04 2.99 3.03 3kk7B1 ASN 134 H 0.03 0.10 -0.27 -0.55 8.53 7.84 3kk7B1 ASN 134 HA 0.02 0.26 0.93 -0.75 4.76 5.22 3kk7B1 ASN 134 HB2 0.03 -0.03 0.04 -0.04 2.88 2.88 3kk7B1 ASN 134 HB3 0.02 0.04 0.15 -0.04 2.79 2.96 3kk7B1 ASN 134 HD21 0.05 0.01 0.03 -0.04 7.03 7.08 3kk7B1 ASN 134 HD22 0.05 0.03 0.03 -0.04 7.74 7.81 3kk7B1 LYS 135 H 0.01 0.63 -0.40 -0.55 8.42 8.11 3kk7B1 LYS 135 HA -0.00 -0.02 0.32 -0.75 4.32 3.86 3kk7B1 LYS 135 HB2 -0.02 0.18 -0.10 -0.04 1.87 1.89 3kk7B1 LYS 135 HB3 -0.03 -0.10 0.14 -0.04 1.79 1.76 3kk7B1 LYS 135 HG2 0.00 0.09 0.03 -0.04 1.46 1.54 3kk7B1 LYS 135 HG3 -0.00 0.04 -0.18 -0.04 1.46 1.28 3kk7B1 LYS 135 HD2 -0.02 0.00 -0.03 -0.04 1.69 1.60 3kk7B1 LYS 135 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 3kk7B1 LYS 135 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 3kk7B1 LYS 135 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 3kk7B1 THR 136 H 0.01 0.04 -0.28 -0.55 8.28 7.50 3kk7B1 THR 136 HA -0.02 0.19 0.20 -0.75 4.39 4.01 3kk7B1 THR 136 HB 0.03 -0.03 0.03 -0.04 4.32 4.30 3kk7B1 THR 136 HG23 0.03 0.02 -0.10 -0.04 1.22 1.13 3kk7B1 PHE 137 H -0.08 0.04 -0.09 -0.55 8.34 7.65 3kk7B1 PHE 137 HA -0.33 0.18 0.62 -0.75 4.62 4.34 3kk7B1 PHE 137 HB2 -1.65 0.05 0.01 -0.04 3.15 1.52 3kk7B1 PHE 137 HB3 -0.83 -0.07 0.03 -0.04 3.06 2.15 3kk7B1 PHE 137 HD2 -0.28 -0.01 -0.10 -0.04 7.28 6.84 3kk7B1 PHE 137 HE2 0.04 0.04 -0.10 -0.04 7.38 7.32 3kk7B1 PHE 137 HZ 0.17 0.02 -0.12 -0.04 7.32 7.35 3kk7B1 THR 138 H -0.09 -0.04 -0.21 -0.55 8.28 7.39 3kk7B1 THR 138 HA -0.25 0.05 0.28 -0.75 4.39 3.71 3kk7B1 THR 138 HB -0.06 0.05 0.07 -0.04 4.32 4.33 3kk7B1 THR 138 HG23 -0.04 0.02 -0.07 -0.04 1.22 1.09 3kk7B1 LYS 139 H -0.16 0.47 -0.40 -0.55 8.42 7.77 3kk7B1 LYS 139 HA -0.12 0.11 0.41 -0.75 4.32 3.96 3kk7B1 LYS 139 HB2 -0.06 -0.07 0.11 -0.04 1.87 1.80 3kk7B1 LYS 139 HB3 -0.07 0.01 0.08 -0.04 1.79 1.78 3kk7B1 LYS 139 HG2 -0.09 0.18 -0.01 -0.04 1.46 1.50 3kk7B1 LYS 139 HG3 -0.06 -0.08 -0.21 -0.04 1.46 1.07 3kk7B1 LYS 139 HD2 -0.03 -0.09 -0.02 -0.04 1.69 1.52 3kk7B1 LYS 139 HD3 -0.03 0.12 -0.05 -0.04 1.68 1.68 3kk7B1 LYS 139 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 3kk7B1 LYS 139 HE3 -0.01 -0.04 -0.07 -0.04 2.99 2.84 3kk7B1 THR 140 H -0.37 0.51 -0.35 -0.55 8.28 7.52 3kk7B1 THR 140 HA -0.18 0.08 0.76 -0.75 4.39 4.29 3kk7B1 THR 140 HB -0.25 -0.06 0.09 -0.04 4.32 4.05 3kk7B1 THR 140 HG23 -0.15 0.03 -0.00 -0.04 1.22 1.06 3kk7B1 VAL 141 H -0.38 0.40 -0.26 -0.55 8.24 7.46 3kk7B1 VAL 141 HA -0.41 0.20 0.77 -0.75 4.13 3.94 3kk7B1 VAL 141 HB -0.28 0.09 0.08 -0.04 2.12 1.97 3kk7B1 VAL 141 HG13 -0.11 0.03 -0.15 -0.04 0.97 0.70 3kk7B1 VAL 141 HG23 -0.89 -0.02 -0.14 -0.04 0.95 -0.14 3kk7B1 LYS 142 H -0.24 0.62 0.28 -0.55 8.42 8.53 3kk7B1 LYS 142 HA -0.13 -0.01 0.39 -0.75 4.32 3.81 3kk7B1 LYS 142 HB2 -0.81 0.08 0.19 -0.04 1.87 1.30 3kk7B1 LYS 142 HB3 -0.34 -0.10 0.13 -0.04 1.79 1.44 3kk7B1 LYS 142 HG2 -0.22 0.20 -0.25 -0.04 1.46 1.15 3kk7B1 LYS 142 HG3 -0.50 -0.01 0.06 -0.04 1.46 0.97 3kk7B1 LYS 142 HD2 -1.42 -0.01 0.05 -0.04 1.69 0.26 3kk7B1 LYS 142 HD3 -0.34 -0.07 -0.03 -0.04 1.68 1.20 3kk7B1 LYS 142 HE2 -0.16 0.06 -0.00 -0.04 2.99 2.85 3kk7B1 LYS 142 HE3 -0.26 0.01 0.02 -0.04 2.99 2.71 3kk7B1 SER 143 H -0.07 0.08 0.19 -0.55 8.46 8.12 3kk7B1 SER 143 HA -0.02 0.10 0.48 -0.75 4.49 4.29 3kk7B1 SER 143 HB2 -0.03 0.03 0.15 -0.04 3.95 4.06 3kk7B1 SER 143 HB3 -0.02 -0.02 0.09 -0.04 3.93 3.94 3kk7B1 GLY 144 H 0.01 0.16 0.19 -0.55 8.43 8.25 3kk7B1 GLY 144 HA2 0.01 -0.04 0.33 -0.51 4.01 3.81 3kk7B1 GLY 144 HA3 0.02 0.12 0.55 -0.51 4.01 4.19 3kk7B1 PHE 145 H 0.14 0.41 -0.42 -0.55 8.34 7.92 3kk7B1 PHE 145 HA 0.04 0.05 0.64 -0.75 4.62 4.60 3kk7B1 PHE 145 HB2 -0.03 -0.02 -0.02 -0.04 3.15 3.04 3kk7B1 PHE 145 HB3 -0.02 0.17 -0.01 -0.04 3.06 3.17 3kk7B1 PHE 145 HD2 0.14 -0.03 -0.15 -0.04 7.28 7.20 3kk7B1 PHE 145 HE2 0.30 -0.08 -0.02 -0.04 7.38 7.54 3kk7B1 PHE 145 HZ 0.04 0.00 0.05 -0.04 7.32 7.38 3kk7B1 SER 146 H -0.63 0.13 0.14 -0.55 8.46 7.56 3kk7B1 SER 146 HA -0.17 0.01 0.37 -0.75 4.49 3.94 3kk7B1 SER 146 HB2 -0.29 0.01 0.14 -0.04 3.95 3.78 3kk7B1 SER 146 HB3 -0.12 0.02 -0.03 -0.04 3.93 3.76 3kk7B1 LEU 147 H -0.05 0.14 0.21 -0.55 8.37 8.12 3kk7B1 LEU 147 HA 0.39 0.13 0.55 -0.75 4.35 4.66 3kk7B1 LEU 147 HB2 0.18 0.16 -0.02 -0.04 1.64 1.91 3kk7B1 LEU 147 HB3 0.09 -0.07 0.08 -0.04 1.64 1.69 3kk7B1 LEU 147 HG 0.26 -0.08 -0.53 -0.04 1.64 1.25 3kk7B1 LEU 147 HD13 0.69 -0.03 -0.03 -0.04 0.93 1.52 3kk7B1 LEU 147 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 3kk7B1 ASN 148 H 0.17 0.25 0.20 -0.55 8.53 8.60 3kk7B1 ASN 148 HA -0.08 0.07 0.78 -0.75 4.76 4.78 3kk7B1 ASN 148 HB2 -0.46 0.20 0.12 -0.04 2.88 2.69 3kk7B1 ASN 148 HB3 -0.64 -0.02 0.27 -0.04 2.79 2.36 3kk7B1 ASN 148 HD21 -0.09 -0.12 0.16 -0.04 7.03 6.94 3kk7B1 ASN 148 HD22 -0.26 0.89 0.42 -0.04 7.74 8.75 3kk7B1 LEU 149 H 0.01 0.22 0.13 -0.55 8.37 8.19 3kk7B1 LEU 149 HA 0.21 0.13 0.69 -0.75 4.35 4.63 3kk7B1 LEU 149 HB2 0.02 0.04 0.10 -0.04 1.64 1.76 3kk7B1 LEU 149 HB3 0.08 -0.05 0.11 -0.04 1.64 1.75 3kk7B1 LEU 149 HG 0.09 0.10 -0.10 -0.04 1.64 1.69 3kk7B1 LEU 149 HD13 0.05 0.00 0.02 -0.04 0.93 0.96 3kk7B1 LEU 149 HD23 0.23 -0.00 -0.03 -0.04 0.89 1.05 3kk7B1 GLY 150 H -0.05 0.12 -0.17 -0.55 8.43 7.78 3kk7B1 GLY 150 HA2 -0.57 -0.00 0.35 -0.51 4.01 3.28 3kk7B1 GLY 150 HA3 -0.06 0.16 0.30 -0.51 4.01 3.89 3kk7B1 PRO 151 HA 0.16 0.09 0.35 -0.51 4.44 4.53 3kk7B1 PRO 151 HB2 0.23 0.00 0.02 -0.04 2.28 2.48 3kk7B1 PRO 151 HB3 0.17 -0.07 0.05 -0.04 2.02 2.13 3kk7B1 PRO 151 HG2 0.22 0.14 0.07 -0.04 2.03 2.42 3kk7B1 PRO 151 HG3 0.14 0.11 0.06 -0.04 2.03 2.29 3kk7B1 PRO 151 HD2 0.08 0.19 -0.23 -0.04 3.68 3.68 3kk7B1 PRO 151 HD3 0.04 0.15 0.09 -0.04 3.65 3.89 3kk7B1 PHE 152 H 0.13 0.20 -0.30 -0.55 8.34 7.82 3kk7B1 PHE 152 HA -0.24 0.10 0.29 -0.75 4.62 4.01 3kk7B1 PHE 152 HB2 -0.95 0.00 0.02 -0.04 3.15 2.18 3kk7B1 PHE 152 HB3 -0.19 0.05 0.08 -0.04 3.06 2.96 3kk7B1 PHE 152 HD2 -0.28 0.01 -0.07 -0.04 7.28 6.89 3kk7B1 PHE 152 HE2 -0.06 0.04 -0.11 -0.04 7.38 7.21 3kk7B1 PHE 152 HZ -0.03 0.04 -0.05 -0.04 7.32 7.24 3kk7B1 LYS 153 H -0.15 0.49 -0.10 -0.55 8.42 8.11 3kk7B1 LYS 153 HA -0.37 0.02 0.40 -0.75 4.32 3.62 3kk7B1 LYS 153 HB2 -0.42 0.08 0.15 -0.04 1.87 1.64 3kk7B1 LYS 153 HB3 -0.22 -0.06 0.03 -0.04 1.79 1.50 3kk7B1 LYS 153 HG2 -0.00 0.04 0.10 -0.04 1.46 1.56 3kk7B1 LYS 153 HG3 0.06 0.00 0.08 -0.04 1.46 1.57 3kk7B1 LYS 153 HD2 -0.10 -0.03 -0.05 -0.04 1.69 1.47 3kk7B1 LYS 153 HD3 -0.05 -0.03 0.02 -0.04 1.68 1.57 3kk7B1 LYS 153 HE2 0.05 -0.03 0.14 -0.04 2.99 3.11 3kk7B1 LYS 153 HE3 0.07 -0.04 0.05 -0.04 2.99 3.04 3kk7B1 PHE 154 H -0.45 0.70 0.05 -0.55 8.34 8.08 3kk7B1 PHE 154 HA -0.20 -0.03 0.47 -0.75 4.62 4.10 3kk7B1 PHE 154 HB2 -0.08 0.09 0.03 -0.04 3.15 3.15 3kk7B1 PHE 154 HB3 -0.10 -0.01 0.00 -0.04 3.06 2.91 3kk7B1 PHE 154 HD2 -0.08 -0.02 -0.12 -0.04 7.28 7.02 3kk7B1 PHE 154 HE2 -0.04 -0.02 -0.02 -0.04 7.38 7.26 3kk7B1 PHE 154 HZ -0.03 -0.01 -0.00 -0.04 7.32 7.23 3kk7B1 GLY 155 H -0.10 0.40 -0.38 -0.55 8.43 7.80 3kk7B1 GLY 155 HA2 -0.06 0.14 0.42 -0.51 4.01 4.00 3kk7B1 GLY 155 HA3 -0.11 0.14 0.29 -0.51 4.01 3.83 3kk7B1 ARG 156 H -0.37 0.43 -0.11 -0.55 8.46 7.86 3kk7B1 ARG 156 HA -0.15 0.10 0.40 -0.75 4.34 3.94 3kk7B1 ARG 156 HB2 -0.51 0.06 0.12 -0.04 1.90 1.53 3kk7B1 ARG 156 HB3 -0.37 0.06 0.17 -0.04 1.80 1.62 3kk7B1 ARG 156 HG2 -0.09 -0.06 -0.04 -0.04 1.67 1.44 3kk7B1 ARG 156 HG3 0.27 -0.06 -0.20 -0.04 1.67 1.63 3kk7B1 ARG 156 HD2 0.25 -0.03 -0.05 -0.04 3.22 3.35 3kk7B1 ARG 156 HD3 0.05 -0.02 0.07 -0.04 3.22 3.29 3kk7B1 GLN 157 H -0.44 0.53 -0.14 -0.55 8.47 7.87 3kk7B1 GLN 157 HA -1.20 -0.04 0.40 -0.75 4.36 2.76 3kk7B1 GLN 157 HB2 -1.34 -0.05 0.12 -0.04 2.15 0.84 3kk7B1 GLN 157 HB3 -0.38 0.14 0.17 -0.04 2.02 1.90 3kk7B1 GLN 157 HG2 -0.28 0.05 -0.20 -0.04 2.40 1.93 3kk7B1 GLN 157 HG3 -0.73 -0.07 0.03 -0.04 2.39 1.58 3kk7B1 GLN 157 HE21 0.17 -0.05 -0.02 -0.04 6.97 7.04 3kk7B1 GLN 157 HE22 0.05 0.11 0.02 -0.04 7.69 7.82 3kk7B1 LYS 158 H -0.18 0.59 -0.24 -0.55 8.42 8.03 3kk7B1 LYS 158 HA -0.09 -0.05 0.42 -0.75 4.32 3.85 3kk7B1 LYS 158 HB2 -0.08 0.01 0.13 -0.04 1.87 1.89 3kk7B1 LYS 158 HB3 -0.08 0.22 0.16 -0.04 1.79 2.05 3kk7B1 LYS 158 HG2 -0.06 0.01 -0.14 -0.04 1.46 1.23 3kk7B1 LYS 158 HG3 -0.06 -0.10 0.04 -0.04 1.46 1.30 3kk7B1 LYS 158 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.55 3kk7B1 LYS 158 HD3 -0.05 0.11 -0.01 -0.04 1.68 1.69 3kk7B1 LYS 158 HE2 -0.05 -0.07 -0.02 -0.04 2.99 2.82 3kk7B1 LYS 158 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.87 3kk7B1 THR 159 H -0.09 0.55 -0.16 -0.55 8.28 8.03 3kk7B1 THR 159 HA -0.05 0.02 0.39 -0.75 4.39 3.99 3kk7B1 THR 159 HB -0.03 0.06 0.19 -0.04 4.32 4.50 3kk7B1 THR 159 HG23 -0.02 -0.03 -0.13 -0.04 1.22 1.01 3kk7B1 ILE 160 H 0.02 0.58 -0.11 -0.55 8.25 8.18 3kk7B1 ILE 160 HA 0.28 0.00 0.25 -0.75 4.18 3.96 3kk7B1 ILE 160 HB 0.24 0.06 0.11 -0.04 1.89 2.25 3kk7B1 ILE 160 HG12 0.26 0.20 0.00 -0.04 1.49 1.92 3kk7B1 ILE 160 HG13 0.28 -0.09 -0.04 -0.04 1.21 1.32 3kk7B1 ILE 160 HG23 0.49 -0.02 -0.15 -0.04 0.93 1.20 3kk7B1 ILE 160 HD13 0.35 -0.01 -0.08 -0.04 0.88 1.11 3kk7B1 LYS 161 H 0.03 0.51 -0.19 -0.55 8.42 8.21 3kk7B1 LYS 161 HA 0.07 0.00 0.43 -0.75 4.32 4.07 3kk7B1 LYS 161 HB2 0.02 -0.02 0.13 -0.04 1.87 1.95 3kk7B1 LYS 161 HB3 -0.02 0.18 0.18 -0.04 1.79 2.09 3kk7B1 LYS 161 HG2 0.01 0.02 -0.20 -0.04 1.46 1.25 3kk7B1 LYS 161 HG3 0.05 -0.08 0.03 -0.04 1.46 1.42 3kk7B1 LYS 161 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 3kk7B1 LYS 161 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.65 3kk7B1 LYS 161 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 3kk7B1 LYS 161 HE3 0.05 -0.04 -0.00 -0.04 2.99 2.96 3kk7B1 GLU 162 H -0.03 0.56 -0.10 -0.55 8.60 8.49 3kk7B1 GLU 162 HA -0.05 -0.03 0.43 -0.75 4.29 3.89 3kk7B1 GLU 162 HB2 -0.06 0.11 0.09 -0.04 2.09 2.18 3kk7B1 GLU 162 HB3 -0.07 -0.07 0.02 -0.04 1.99 1.82 3kk7B1 GLU 162 HG2 -0.05 -0.10 0.01 -0.04 2.34 2.17 3kk7B1 GLU 162 HG3 -0.04 0.06 0.05 -0.04 2.34 2.37 3kk7B1 THR 163 H -0.05 0.35 -0.41 -0.55 8.28 7.61 3kk7B1 THR 163 HA -0.28 0.07 0.49 -0.75 4.39 3.92 3kk7B1 THR 163 HB -0.21 0.01 -0.02 -0.04 4.32 4.07 3kk7B1 THR 163 HG23 -1.06 -0.03 -0.18 -0.04 1.22 -0.09 3kk7B1 PHE 164 H -0.02 0.51 -0.15 -0.55 8.34 8.14 3kk7B1 PHE 164 HA -0.17 0.04 0.86 -0.75 4.62 4.59 3kk7B1 PHE 164 HB2 -0.29 0.14 0.03 -0.04 3.15 2.99 3kk7B1 PHE 164 HB3 -0.46 -0.07 -0.07 -0.04 3.06 2.42 3kk7B1 PHE 164 HD2 -0.04 0.03 -0.08 -0.04 7.28 7.14 3kk7B1 PHE 164 HE2 0.00 -0.09 -0.40 -0.04 7.38 6.86 3kk7B1 PHE 164 HZ -0.05 0.11 -0.36 -0.04 7.32 6.99 3kk7B1 VAL 165 H -0.03 0.05 0.09 -0.55 8.24 7.80 3kk7B1 VAL 165 HA -0.03 -0.02 0.30 -0.75 4.13 3.63 3kk7B1 VAL 165 HB -0.04 -0.01 0.13 -0.04 2.12 2.16 3kk7B1 VAL 165 HG13 -0.04 -0.02 -0.02 -0.04 0.97 0.85 3kk7B1 VAL 165 HG23 0.00 0.09 0.01 -0.04 0.95 1.01 3kk7B1 HIS 166 H 0.07 0.05 0.17 -0.55 8.41 8.16 3kk7B1 HIS 166 HA -0.03 0.10 0.55 -0.75 4.63 4.50 3kk7B1 HIS 166 HB2 -0.02 0.07 0.13 -0.04 3.26 3.40 3kk7B1 HIS 166 HB3 -0.03 -0.06 0.11 -0.04 3.20 3.18 3kk7B1 HIS 166 HD2 -0.01 -0.04 -0.21 -0.04 6.97 6.66 3kk7B1 HIS 166 HE1 0.00 -0.00 -0.07 -0.04 7.75 7.64 3kk7B1 ASN 167 H -0.51 0.28 0.20 -0.55 8.53 7.96 3kk7B1 ASN 167 HA -0.27 0.06 0.70 -0.75 4.76 4.49 3kk7B1 ASN 167 HB2 -0.06 -0.30 0.04 -0.04 2.88 2.52 3kk7B1 ASN 167 HB3 -0.10 0.17 -0.11 -0.04 2.79 2.71 3kk7B1 ASN 167 HD21 -0.15 0.04 -0.04 -0.04 7.03 6.83 3kk7B1 ASN 167 HD22 -0.14 -0.36 0.03 -0.04 7.74 7.23 3kk7B1 THR 168 H -0.14 0.17 0.13 -0.55 8.28 7.90 3kk7B1 THR 168 HA -0.07 0.15 0.62 -0.75 4.39 4.34 3kk7B1 THR 168 HB -0.01 0.02 0.09 -0.04 4.32 4.38 3kk7B1 THR 168 HG23 -0.02 -0.00 0.02 -0.04 1.22 1.18 3kk7B1 ASP 169 H -0.05 -0.05 -0.34 -0.55 8.40 7.41 3kk7B1 ASP 169 HA 0.01 -0.08 0.21 -0.75 4.63 4.01 3kk7B1 ASP 169 HB2 0.07 0.04 -0.09 -0.04 2.71 2.69 3kk7B1 ASP 169 HB3 0.08 0.06 -0.28 -0.04 2.70 2.52 3kk7B1 ASP 170 H 0.01 0.09 0.09 -0.55 8.40 8.05 3kk7B1 ASP 170 HA 0.01 0.10 0.62 -0.75 4.63 4.61 3kk7B1 ASP 170 HB2 0.00 0.06 0.14 -0.04 2.71 2.88 3kk7B1 ASP 170 HB3 -0.00 0.01 0.21 -0.04 2.70 2.87 3kk7B1 SER 171 H 0.02 0.23 0.28 -0.55 8.46 8.45 3kk7B1 SER 171 HA 0.01 0.11 0.38 -0.75 4.49 4.23 3kk7B1 SER 171 HB2 0.03 -0.06 0.12 -0.04 3.95 4.01 3kk7B1 SER 171 HB3 0.03 0.03 0.06 -0.04 3.93 4.02 3kk7B1 GLU 172 H 0.00 0.00 -0.28 -0.55 8.60 7.77 3kk7B1 GLU 172 HA -0.00 0.08 0.43 -0.75 4.29 4.05 3kk7B1 GLU 172 HB2 -0.01 0.01 0.03 -0.04 2.09 2.08 3kk7B1 GLU 172 HB3 -0.01 0.00 0.07 -0.04 1.99 2.02 3kk7B1 GLU 172 HG2 0.01 -0.07 0.07 -0.04 2.34 2.30 3kk7B1 GLU 172 HG3 0.00 0.01 0.04 -0.04 2.34 2.35 3kk7B1 LYS 173 H -0.03 0.19 -0.24 -0.55 8.42 7.78 3kk7B1 LYS 173 HA -0.06 0.22 0.61 -0.75 4.32 4.34 3kk7B1 LYS 173 HB2 -0.03 0.02 0.10 -0.04 1.87 1.91 3kk7B1 LYS 173 HB3 -0.05 0.09 0.13 -0.04 1.79 1.93 3kk7B1 LYS 173 HG2 -0.04 0.07 -0.10 -0.04 1.46 1.35 3kk7B1 LYS 173 HG3 -0.02 -0.17 -0.00 -0.04 1.46 1.22 3kk7B1 LYS 173 HD2 -0.01 -0.11 0.01 -0.04 1.69 1.54 3kk7B1 LYS 173 HD3 -0.03 0.21 0.02 -0.04 1.68 1.84 3kk7B1 LYS 173 HE2 -0.03 0.07 -0.03 -0.04 2.99 2.96 3kk7B1 LYS 173 HE3 -0.02 -0.11 -0.01 -0.04 2.99 2.82 3kk7B1 VAL 174 H -0.09 0.13 -0.26 -0.55 8.24 7.47 3kk7B1 VAL 174 HA -0.28 0.20 0.49 -0.75 4.13 3.78 3kk7B1 VAL 174 HB -0.16 0.04 0.16 -0.04 2.12 2.12 3kk7B1 VAL 174 HG13 -0.76 -0.01 -0.14 -0.04 0.97 0.02 3kk7B1 VAL 174 HG23 -0.08 0.03 -0.12 -0.04 0.95 0.73 3kk7B1 VAL 175 H -0.45 0.63 0.42 -0.55 8.24 8.30 3kk7B1 VAL 175 HA -0.36 0.11 0.51 -0.75 4.13 3.63 3kk7B1 VAL 175 HB -0.10 0.05 -0.07 -0.04 2.12 1.96 3kk7B1 VAL 175 HG13 0.07 0.01 -0.09 -0.04 0.97 0.91 3kk7B1 VAL 175 HG23 -0.09 0.01 -0.32 -0.04 0.95 0.51 3kk7B1 HIS 176 H -0.44 0.56 0.23 -0.55 8.41 8.21 3kk7B1 HIS 176 HA -0.38 0.25 0.96 -0.75 4.63 4.71 3kk7B1 HIS 176 HB2 -1.93 -0.02 0.05 -0.04 3.26 1.32 3kk7B1 HIS 176 HB3 -0.69 0.05 0.12 -0.04 3.20 2.64 3kk7B1 HIS 176 HD2 -0.04 0.10 0.02 -0.04 6.97 7.01 3kk7B1 HIS 176 HE1 -0.28 -0.02 -0.10 -0.04 7.75 7.30 3kk7B1 GLY 177 H 0.02 0.53 0.40 -0.55 8.43 8.84 3kk7B1 GLY 177 HA2 0.11 0.29 1.11 -0.51 4.01 5.01 3kk7B1 GLY 177 HA3 0.12 -0.03 0.27 -0.51 4.01 3.85 3kk7B1 GLU 178 H 0.26 0.62 0.43 -0.55 8.60 9.37 3kk7B1 GLU 178 HA 0.32 0.33 0.90 -0.75 4.29 5.09 3kk7B1 GLU 178 HB2 0.33 0.01 -0.05 -0.04 2.09 2.33 3kk7B1 GLU 178 HB3 0.23 -0.09 0.08 -0.04 1.99 2.18 3kk7B1 GLU 178 HG2 0.14 0.02 -0.18 -0.04 2.34 2.29 3kk7B1 GLU 178 HG3 0.15 0.10 0.14 -0.04 2.34 2.68 3kk7B1 LEU 179 H 0.20 0.64 0.41 -0.55 8.37 9.07 3kk7B1 LEU 179 HA 0.09 0.22 1.02 -0.75 4.35 4.92 3kk7B1 LEU 179 HB2 0.30 -0.03 -0.09 -0.04 1.64 1.78 3kk7B1 LEU 179 HB3 0.18 -0.05 0.09 -0.04 1.64 1.83 3kk7B1 LEU 179 HG -0.14 0.01 -0.29 -0.04 1.64 1.19 3kk7B1 LEU 179 HD13 -0.28 0.02 -0.09 -0.04 0.93 0.54 3kk7B1 LEU 179 HD23 -0.21 -0.01 -0.14 -0.04 0.89 0.49 3kk7B1 SER 180 H 0.04 0.74 0.39 -0.55 8.46 9.08 3kk7B1 SER 180 HA 0.03 0.27 0.97 -0.75 4.49 5.01 3kk7B1 SER 180 HB2 0.06 -0.01 -0.02 -0.04 3.95 3.95 3kk7B1 SER 180 HB3 0.06 -0.10 0.13 -0.04 3.93 3.97 3kk7B1 ILE 181 H 0.02 0.71 0.29 -0.55 8.25 8.71 3kk7B1 ILE 181 HA 0.18 0.22 0.99 -0.75 4.18 4.81 3kk7B1 ILE 181 HB -0.06 -0.06 0.22 -0.04 1.89 1.94 3kk7B1 ILE 181 HG12 -0.06 0.04 -0.05 -0.04 1.49 1.38 3kk7B1 ILE 181 HG13 -0.13 -0.05 -0.35 -0.04 1.21 0.63 3kk7B1 ILE 181 HG23 -0.32 -0.01 -0.11 -0.04 0.93 0.45 3kk7B1 ILE 181 HD13 -0.19 -0.01 -0.13 -0.04 0.88 0.52 3kk7B1 GLU 182 H 0.30 0.59 0.31 -0.55 8.60 9.25 3kk7B1 GLU 182 HA 0.15 0.35 1.14 -0.75 4.29 5.18 3kk7B1 GLU 182 HB2 0.09 -0.12 0.03 -0.04 2.09 2.05 3kk7B1 GLU 182 HB3 0.07 0.07 -0.18 -0.04 1.99 1.91 3kk7B1 GLU 182 HG2 0.09 0.10 -0.27 -0.04 2.34 2.22 3kk7B1 GLU 182 HG3 0.09 -0.09 -0.43 -0.04 2.34 1.87 3kk7B1 VAL 183 H 0.11 0.61 0.27 -0.55 8.24 8.68 3kk7B1 VAL 183 HA 0.19 0.16 0.93 -0.75 4.13 4.66 3kk7B1 VAL 183 HB -0.08 -0.09 0.28 -0.04 2.12 2.19 3kk7B1 VAL 183 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 3kk7B1 VAL 183 HG23 0.09 0.00 -0.04 -0.04 0.95 0.97 3kk7B1 VAL 184 H 0.05 0.73 0.14 -0.55 8.24 8.62 3kk7B1 VAL 184 HA 0.01 0.18 0.67 -0.75 4.13 4.24 3kk7B1 VAL 184 HB -0.01 -0.13 -0.02 -0.04 2.12 1.92 3kk7B1 VAL 184 HG13 0.01 -0.00 -0.18 -0.04 0.97 0.76 3kk7B1 VAL 184 HG23 -0.07 0.01 -0.27 -0.04 0.95 0.58 3kk7B1 ASN 185 H 0.01 0.78 0.53 -0.55 8.53 9.31 3kk7B1 ASN 185 HA 0.06 0.25 1.00 -0.75 4.76 5.32 3kk7B1 ASN 185 HB2 -0.09 -0.02 0.03 -0.04 2.88 2.76 3kk7B1 ASN 185 HB3 0.23 -0.04 -0.04 -0.04 2.79 2.90 3kk7B1 ASN 185 HD21 0.10 -0.06 0.12 -0.04 7.03 7.15 3kk7B1 ASN 185 HD22 0.12 -0.04 0.16 -0.04 7.74 7.93 3kk7B1 GLY 186 H 0.10 0.43 0.26 -0.55 8.43 8.67 3kk7B1 GLY 186 HA2 0.07 0.12 0.70 -0.51 4.01 4.39 3kk7B1 GLY 186 HA3 0.08 0.04 0.29 -0.51 4.01 3.91 3kk7B1 LEU 188 HA -0.20 -0.01 0.33 -0.75 4.35 3.71 3kk7B1 LEU 188 HB2 -0.51 -0.03 -0.07 -0.04 1.64 0.99 3kk7B1 LEU 188 HB3 -0.95 -0.04 -0.10 -0.04 1.64 0.51 3kk7B1 LEU 188 HG -0.17 0.02 -0.12 -0.04 1.64 1.34 3kk7B1 LEU 188 HD13 -0.08 -0.01 -0.07 -0.04 0.93 0.72 3kk7B1 LEU 188 HD23 -0.05 0.00 -0.06 -0.04 0.89 0.74 3kk7B1 ASN 189 H -0.15 0.25 0.20 -0.55 8.53 8.29 3kk7B1 ASN 189 HA -0.15 0.35 0.98 -0.75 4.76 5.18 3kk7B1 ASN 189 HB2 -0.11 -0.04 0.08 -0.04 2.88 2.77 3kk7B1 ASN 189 HB3 -0.11 0.05 0.03 -0.04 2.79 2.71 3kk7B1 ASN 189 HD21 -0.13 -0.08 -0.02 -0.04 7.03 6.76 3kk7B1 ASN 189 HD22 -0.12 0.06 0.05 -0.04 7.74 7.69 3kk7B1 LEU 190 H -0.10 0.69 0.33 -0.55 8.37 8.75 3kk7B1 LEU 190 HA -0.05 0.28 0.95 -0.75 4.35 4.78 3kk7B1 LEU 190 HB2 -0.02 -0.04 0.11 -0.04 1.64 1.65 3kk7B1 LEU 190 HB3 -0.08 -0.04 0.15 -0.04 1.64 1.63 3kk7B1 LEU 190 HG -0.08 0.19 -0.21 -0.04 1.64 1.50 3kk7B1 LEU 190 HD13 0.05 0.03 0.01 -0.04 0.93 0.98 3kk7B1 LEU 190 HD23 0.11 -0.03 -0.08 -0.04 0.89 0.85 3kk7B1 GLN 191 H -0.14 0.54 0.26 -0.55 8.47 8.58 3kk7B1 GLN 191 HA -0.22 0.01 0.55 -0.75 4.36 3.95 3kk7B1 GLN 191 HB2 -0.34 0.13 0.14 -0.04 2.15 2.04 3kk7B1 GLN 191 HB3 -0.86 -0.01 0.20 -0.04 2.02 1.32 3kk7B1 GLN 191 HG2 -0.78 0.00 -0.02 -0.04 2.40 1.56 3kk7B1 GLN 191 HG3 -0.58 -0.09 -0.21 -0.04 2.39 1.47 3kk7B1 GLN 191 HE21 -0.12 -0.00 0.00 -0.04 6.97 6.81 3kk7B1 GLN 191 HE22 -0.17 0.13 -0.01 -0.04 7.69 7.60 3kk7B1 THR 192 H -0.21 0.11 0.18 -0.55 8.28 7.81 3kk7B1 THR 192 HA -0.28 0.22 0.77 -0.75 4.39 4.35 3kk7B1 THR 192 HB -0.34 -0.03 0.11 -0.04 4.32 4.02 3kk7B1 THR 192 HG23 -0.58 0.09 -0.17 -0.04 1.22 0.52 3kk7B1 ALA 193 H -0.20 0.05 -0.02 -0.55 8.40 7.68 3kk7B1 ALA 193 HA -0.07 0.16 0.49 -0.75 4.34 4.17 3kk7B1 ALA 193 HB3 -0.11 -0.00 0.10 -0.04 1.41 1.35 3kk7B1 PRO 194 HA -0.08 0.17 0.42 -0.51 4.44 4.44 3kk7B1 PRO 194 HB2 -0.03 -0.05 0.08 -0.04 2.28 2.24 3kk7B1 PRO 194 HB3 -0.03 0.09 0.08 -0.04 2.02 2.11 3kk7B1 PRO 194 HG2 -0.02 0.03 0.11 -0.04 2.03 2.11 3kk7B1 PRO 194 HG3 -0.01 0.11 0.13 -0.04 2.03 2.22 3kk7B1 PRO 194 HD2 -0.04 0.04 0.26 -0.04 3.68 3.90 3kk7B1 PRO 194 HD3 -0.02 0.26 0.26 -0.04 3.65 4.11 3kk7B1 SER 195 H -0.06 0.09 -0.26 -0.55 8.46 7.69 3kk7B1 SER 195 HA -0.06 0.12 0.49 -0.75 4.49 4.29 3kk7B1 SER 195 HB2 0.03 0.04 0.04 -0.04 3.95 4.02 3kk7B1 SER 195 HB3 0.00 0.04 0.04 -0.04 3.93 3.97 3kk7B1 ALA 196 H -0.13 0.15 -0.24 -0.55 8.40 7.63 3kk7B1 ALA 196 HA -0.07 0.05 0.59 -0.75 4.34 4.16 3kk7B1 ALA 196 HB3 -0.49 0.05 -0.04 -0.04 1.41 0.90 3kk7B1 LEU 197 H -0.18 0.54 -0.22 -0.55 8.37 7.96 3kk7B1 LEU 197 HA -0.22 0.04 0.38 -0.75 4.35 3.80 3kk7B1 LEU 197 HB2 -0.19 0.09 0.11 -0.04 1.64 1.61 3kk7B1 LEU 197 HB3 -0.35 0.30 0.06 -0.04 1.64 1.61 3kk7B1 LEU 197 HG -0.23 0.01 -0.21 -0.04 1.64 1.17 3kk7B1 LEU 197 HD13 -0.07 -0.02 -0.01 -0.04 0.93 0.79 3kk7B1 LEU 197 HD23 -0.68 -0.01 -0.08 -0.04 0.89 0.08 3kk7B1 ARG 198 H -0.18 0.35 -0.21 -0.55 8.46 7.87 3kk7B1 ARG 198 HA -0.33 0.00 0.35 -0.75 4.34 3.60 3kk7B1 ARG 198 HB2 -0.30 0.00 0.14 -0.04 1.90 1.71 3kk7B1 ARG 198 HB3 -1.38 0.00 -0.04 -0.04 1.80 0.34 3kk7B1 ARG 198 HG2 -0.44 0.00 -0.02 -0.04 1.67 1.17 3kk7B1 ARG 198 HG3 -0.23 0.09 0.02 -0.04 1.67 1.52 3kk7B1 ARG 198 HD2 -0.09 -0.10 -0.03 -0.04 3.22 2.97 3kk7B1 ARG 198 HD3 -0.07 0.00 -0.07 -0.04 3.22 3.05 3kk7B1 LYS 199 H -0.05 0.44 -0.29 -0.55 8.42 7.96 3kk7B1 LYS 199 HA 0.19 -0.01 0.36 -0.75 4.32 4.11 3kk7B1 LYS 199 HB2 0.06 0.11 0.19 -0.04 1.87 2.19 3kk7B1 LYS 199 HB3 0.22 -0.04 0.01 -0.04 1.79 1.93 3kk7B1 LYS 199 HG2 0.24 -0.06 0.03 -0.04 1.46 1.64 3kk7B1 LYS 199 HG3 0.13 0.11 0.11 -0.04 1.46 1.77 3kk7B1 LYS 199 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 3kk7B1 LYS 199 HD3 0.14 -0.02 -0.01 -0.04 1.68 1.76 3kk7B1 LYS 199 HE2 0.12 -0.01 -0.04 -0.04 2.99 3.02 3kk7B1 LYS 199 HE3 0.14 -0.03 -0.03 -0.04 2.99 3.02 3kk7B1 ILE 200 H 0.08 0.65 -0.17 -0.55 8.25 8.26 3kk7B1 ILE 200 HA 0.41 -0.03 0.39 -0.75 4.18 4.20 3kk7B1 ILE 200 HB 0.09 0.13 0.14 -0.04 1.89 2.20 3kk7B1 ILE 200 HG12 0.20 -0.08 -0.00 -0.04 1.49 1.57 3kk7B1 ILE 200 HG13 0.17 0.10 0.03 -0.04 1.21 1.47 3kk7B1 ILE 200 HG23 0.31 -0.00 -0.23 -0.04 0.93 0.97 3kk7B1 ILE 200 HD13 0.10 -0.01 -0.09 -0.04 0.88 0.84 3kk7B1 ALA 201 H 0.04 0.71 -0.12 -0.55 8.40 8.48 3kk7B1 ALA 201 HA 0.17 0.18 0.32 -0.75 4.34 4.25 3kk7B1 ALA 201 HB3 -0.00 -0.03 -0.20 -0.04 1.41 1.13 3kk7B1 ALA 202 H 0.08 0.44 -0.41 -0.55 8.40 7.97 3kk7B1 ALA 202 HA 0.12 -0.02 0.29 -0.75 4.34 3.98 3kk7B1 ALA 202 HB3 0.21 -0.01 0.02 -0.04 1.41 1.60 3kk7B1 ASP 203 H 0.06 0.35 -0.12 -0.55 8.40 8.14 3kk7B1 ASP 203 HA -0.13 0.10 0.91 -0.75 4.63 4.76 3kk7B1 ASP 203 HB2 -0.38 0.14 0.03 -0.04 2.71 2.46 3kk7B1 ASP 203 HB3 -0.93 -0.03 0.02 -0.04 2.70 1.73 3kk7B1 TYR 204 H 0.12 0.54 0.15 -0.55 8.29 8.55 3kk7B1 TYR 204 HA 0.09 0.19 0.75 -0.75 4.56 4.84 3kk7B1 TYR 204 HB2 0.13 0.07 0.16 -0.04 3.06 3.37 3kk7B1 TYR 204 HB3 0.11 -0.07 0.18 -0.04 2.98 3.15 3kk7B1 TYR 204 HD2 0.11 0.06 -0.17 -0.04 7.15 7.11 3kk7B1 TYR 204 HE2 0.14 0.02 -0.08 -0.04 6.85 6.90 3kk7B1 LEU 205 H 0.15 0.13 -0.07 -0.55 8.37 8.03 3kk7B1 LEU 205 HA 0.16 0.11 0.79 -0.75 4.35 4.64 3kk7B1 LEU 205 HB2 0.22 -0.06 0.01 -0.04 1.64 1.77 3kk7B1 LEU 205 HB3 0.37 0.05 0.02 -0.04 1.64 2.04 3kk7B1 LEU 205 HG 0.22 0.02 0.00 -0.04 1.64 1.83 3kk7B1 LEU 205 HD13 0.31 0.00 0.05 -0.04 0.93 1.26 3kk7B1 LEU 205 HD23 0.16 0.05 -0.07 -0.04 0.89 0.99 3kk7B1 ASP 206 H 0.13 0.69 0.10 -0.55 8.40 8.77 3kk7B1 ASP 206 HA 0.13 0.01 0.45 -0.75 4.63 4.46 3kk7B1 ASP 206 HB2 0.12 0.09 -0.32 -0.04 2.71 2.56 3kk7B1 ASP 206 HB3 0.20 0.12 -0.06 -0.04 2.70 2.92 3kk7B1 GLU 207 H 0.10 0.17 0.18 -0.55 8.60 8.51 3kk7B1 GLU 207 HA 0.09 0.15 0.40 -0.75 4.29 4.18 3kk7B1 GLU 207 HB2 0.07 -0.01 0.20 -0.04 2.09 2.31 3kk7B1 GLU 207 HB3 0.05 0.00 -0.05 -0.04 1.99 1.96 3kk7B1 GLU 207 HG2 0.08 -0.02 0.03 -0.04 2.34 2.38 3kk7B1 GLU 207 HG3 0.08 0.11 0.09 -0.04 2.34 2.58 3kk7B1 LEU 208 H 0.11 0.13 -0.17 -0.55 8.37 7.89 3kk7B1 LEU 208 HA 0.02 0.07 0.48 -0.75 4.35 4.17 3kk7B1 LEU 208 HB2 0.09 0.06 0.04 -0.04 1.64 1.79 3kk7B1 LEU 208 HB3 0.03 0.06 0.02 -0.04 1.64 1.71 3kk7B1 LEU 208 HG 0.03 -0.07 0.00 -0.04 1.64 1.56 3kk7B1 LEU 208 HD13 -0.05 0.03 0.02 -0.04 0.93 0.89 3kk7B1 LEU 208 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.81 3kk7B1 PHE 209 H 0.28 0.12 -0.30 -0.55 8.34 7.89 3kk7B1 PHE 209 HA -0.08 0.09 0.63 -0.75 4.62 4.50 3kk7B1 PHE 209 HB2 0.06 0.15 0.18 -0.04 3.15 3.50 3kk7B1 PHE 209 HB3 0.03 0.19 0.12 -0.04 3.06 3.36 3kk7B1 PHE 209 HD2 -0.51 0.03 -0.04 -0.04 7.28 6.71 3kk7B1 PHE 209 HE2 -0.19 0.03 -0.09 -0.04 7.38 7.08 3kk7B1 PHE 209 HZ -0.11 -0.02 -0.11 -0.04 7.32 7.04 3kk7B1 VAL 210 H 0.11 0.48 -0.16 -0.55 8.24 8.13 3kk7B1 VAL 210 HA -0.05 0.02 0.34 -0.75 4.13 3.69 3kk7B1 VAL 210 HB 0.05 0.12 0.14 -0.04 2.12 2.39 3kk7B1 VAL 210 HG13 0.18 0.00 -0.12 -0.04 0.97 1.00 3kk7B1 VAL 210 HG23 0.17 0.05 -0.07 -0.04 0.95 1.06 3kk7B1 ASP 211 H -0.11 0.54 -0.09 -0.55 8.40 8.19 3kk7B1 ASP 211 HA -0.34 -0.01 0.41 -0.75 4.63 3.94 3kk7B1 ASP 211 HB2 -0.18 0.07 0.14 -0.04 2.71 2.69 3kk7B1 ASP 211 HB3 -0.07 0.17 0.13 -0.04 2.70 2.89 3kk7B1 ALA 212 H -0.10 0.49 -0.31 -0.55 8.40 7.94 3kk7B1 ALA 212 HA -0.05 -0.03 0.35 -0.75 4.34 3.85 3kk7B1 ALA 212 HB3 -0.07 0.04 0.10 -0.04 1.41 1.44 3kk7B1 LEU 213 H -0.38 0.52 -0.28 -0.55 8.37 7.69 3kk7B1 LEU 213 HA -0.46 0.00 0.36 -0.75 4.35 3.50 3kk7B1 LEU 213 HB2 -0.64 0.17 0.14 -0.04 1.64 1.28 3kk7B1 LEU 213 HB3 -0.24 0.06 0.10 -0.04 1.64 1.52 3kk7B1 LEU 213 HG -0.29 -0.09 -0.02 -0.04 1.64 1.20 3kk7B1 LEU 213 HD13 -0.39 -0.00 -0.03 -0.04 0.93 0.47 3kk7B1 LEU 213 HD23 -0.09 -0.02 -0.05 -0.04 0.89 0.68 3kk7B1 TYR 214 H 0.01 0.42 -0.11 -0.55 8.29 8.06 3kk7B1 TYR 214 HA 0.04 0.23 1.01 -0.75 4.56 5.08 3kk7B1 TYR 214 HB2 0.04 0.06 0.10 -0.04 3.06 3.22 3kk7B1 TYR 214 HB3 0.17 -0.06 0.16 -0.04 2.98 3.21 3kk7B1 TYR 214 HD2 0.18 0.20 0.06 -0.04 7.15 7.55 3kk7B1 TYR 214 HE2 0.18 0.03 -0.01 -0.04 6.85 7.00 3kk7B1 ASN 215 H 0.01 0.46 -0.01 -0.55 8.53 8.45 3kk7B1 ASN 215 HA 0.25 0.13 1.01 -0.75 4.76 5.39 3kk7B1 ASN 215 HB2 0.03 0.10 0.12 -0.04 2.88 3.08 3kk7B1 ASN 215 HB3 0.09 0.08 0.33 -0.04 2.79 3.25 3kk7B1 ASN 215 HD21 -0.09 -0.06 -0.02 -0.04 7.03 6.83 3kk7B1 ASN 215 HD22 -0.07 -0.03 0.05 -0.04 7.74 7.65 3kk7B1 SER 216 H -0.03 0.43 0.01 -0.55 8.46 8.32 3kk7B1 SER 216 HA 0.03 0.02 0.55 -0.75 4.49 4.33 3kk7B1 SER 216 HB2 -0.01 -0.10 0.14 -0.04 3.95 3.94 3kk7B1 SER 216 HB3 0.00 -0.01 -0.05 -0.04 3.93 3.84 3kk7B1 SER 217 H -0.02 0.08 0.09 -0.55 8.46 8.07 3kk7B1 SER 217 HA -0.07 0.19 0.48 -0.75 4.49 4.34 3kk7B1 SER 217 HB2 -0.07 0.20 -0.07 -0.04 3.95 3.98 3kk7B1 SER 217 HB3 -0.02 -0.22 -0.13 -0.04 3.93 3.52 3kk7B1 VAL 219 HA -0.06 -0.00 0.29 -0.75 4.13 3.60 3kk7B1 VAL 219 HB -0.23 0.03 -0.01 -0.04 2.12 1.88 3kk7B1 VAL 219 HG13 -0.26 -0.02 -0.17 -0.04 0.97 0.48 3kk7B1 VAL 219 HG23 -0.55 -0.04 -0.09 -0.04 0.95 0.23 3kk7B1 GLU 220 H -0.05 0.07 -0.77 -0.55 8.60 7.30 3kk7B1 GLU 220 HA 0.01 0.01 0.36 -0.75 4.29 3.92 3kk7B1 GLU 220 HB2 -0.01 -0.03 0.17 -0.04 2.09 2.18 3kk7B1 GLU 220 HB3 0.01 -0.03 0.01 -0.04 1.99 1.95 3kk7B1 GLU 220 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 3kk7B1 GLU 220 HG3 -0.02 0.13 0.08 -0.04 2.34 2.49 3kk7B1 LEU 221 H -0.01 0.70 0.07 -0.55 8.37 8.59 3kk7B1 LEU 221 HA 0.13 -0.03 0.20 -0.75 4.35 3.90 3kk7B1 LEU 221 HB2 -0.08 0.14 -0.07 -0.04 1.64 1.58 3kk7B1 LEU 221 HB3 -0.01 0.04 -0.11 -0.04 1.64 1.52 3kk7B1 LEU 221 HG -0.17 -0.06 -0.03 -0.04 1.64 1.33 3kk7B1 LEU 221 HD13 -0.37 0.02 -0.23 -0.04 0.93 0.31 3kk7B1 LEU 221 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.85 3kk7B1 GLN 223 HA 0.08 -0.17 0.28 -0.75 4.36 3.80 3kk7B1 GLN 223 HB2 0.06 0.10 0.09 -0.04 2.15 2.35 3kk7B1 GLN 223 HB3 0.06 -0.06 -0.05 -0.04 2.02 1.92 3kk7B1 GLN 223 HG2 0.06 -0.07 0.02 -0.04 2.40 2.37 3kk7B1 GLN 223 HG3 0.08 -0.00 0.05 -0.04 2.39 2.48 3kk7B1 GLN 223 HE21 0.13 -0.04 -0.05 -0.04 6.97 6.97 3kk7B1 GLN 223 HE22 0.11 -0.03 -0.03 -0.04 7.69 7.71 3kk7B1 SER 224 H 0.15 0.53 -1.30 -0.55 8.46 7.29 3kk7B1 SER 224 HA 0.11 0.05 0.65 -0.75 4.49 4.54 3kk7B1 SER 224 HB2 0.11 0.00 0.01 -0.04 3.95 4.03 3kk7B1 SER 224 HB3 0.29 0.05 0.13 -0.04 3.93 4.36 3kk7B1 TYR 225 H 0.39 0.88 0.39 -0.55 8.29 9.40 3kk7B1 TYR 225 HA 0.28 0.07 0.56 -0.75 4.56 4.71 3kk7B1 TYR 225 HB2 0.17 0.20 0.13 -0.04 3.06 3.52 3kk7B1 TYR 225 HB3 0.16 -0.10 -0.07 -0.04 2.98 2.92 3kk7B1 TYR 225 HD2 0.17 0.03 -0.01 -0.04 7.15 7.31 3kk7B1 TYR 225 HE2 0.14 0.10 -0.11 -0.04 6.85 6.94 3kk7B1 GLY 226 H 0.18 0.17 -0.20 -0.55 8.43 8.04 3kk7B1 GLY 226 HA2 0.09 -0.08 0.24 -0.51 4.01 3.75 3kk7B1 GLY 226 HA3 0.10 0.17 0.53 -0.51 4.01 4.30 3kk7B1 GLU 227 H 0.10 0.27 0.30 -0.55 8.60 8.73 3kk7B1 GLU 227 HA 0.03 0.24 0.62 -0.75 4.29 4.43 3kk7B1 GLU 227 HB2 -0.32 -0.04 0.06 -0.04 2.09 1.75 3kk7B1 GLU 227 HB3 -0.57 0.03 0.06 -0.04 1.99 1.46 3kk7B1 GLU 227 HG2 0.09 0.07 0.00 -0.04 2.34 2.46 3kk7B1 GLU 227 HG3 0.06 0.12 -0.21 -0.04 2.34 2.27 3kk7B1 PHE 228 H 0.20 0.27 0.22 -0.55 8.34 8.48 3kk7B1 PHE 228 HA 0.01 0.16 0.96 -0.75 4.62 4.99 3kk7B1 PHE 228 HB2 0.15 -0.05 -0.05 -0.04 3.15 3.15 3kk7B1 PHE 228 HB3 0.03 0.08 -0.01 -0.04 3.06 3.12 3kk7B1 PHE 228 HD2 0.08 -0.00 -0.30 -0.04 7.28 7.02 3kk7B1 PHE 228 HE2 0.07 -0.03 -0.10 -0.04 7.38 7.27 3kk7B1 PHE 228 HZ 0.24 -0.01 -0.06 -0.04 7.32 7.45 3kk7B1 VAL 229 H 0.17 0.72 0.27 -0.55 8.24 8.85 3kk7B1 VAL 229 HA -0.04 0.33 0.83 -0.75 4.13 4.49 3kk7B1 VAL 229 HB -0.30 -0.05 -0.10 -0.04 2.12 1.62 3kk7B1 VAL 229 HG13 -0.69 0.02 -0.21 -0.04 0.97 0.05 3kk7B1 VAL 229 HG23 -0.37 0.00 -0.29 -0.04 0.95 0.26 3kk7B1 LEU 230 H -0.01 0.67 0.18 -0.55 8.37 8.66 3kk7B1 LEU 230 HA 0.01 0.13 0.61 -0.75 4.35 4.35 3kk7B1 LEU 230 HB2 0.04 0.07 0.23 -0.04 1.64 1.93 3kk7B1 LEU 230 HB3 0.09 -0.03 -0.10 -0.04 1.64 1.56 3kk7B1 LEU 230 HG 0.07 -0.06 -0.20 -0.04 1.64 1.41 3kk7B1 LEU 230 HD13 -0.01 0.01 -0.13 -0.04 0.93 0.75 3kk7B1 LEU 230 HD23 -0.13 -0.00 -0.14 -0.04 0.89 0.57 3kk7B1 THR 231 H 0.00 0.81 0.45 -0.55 8.28 9.00 3kk7B1 THR 231 HA -0.03 0.12 1.04 -0.75 4.39 4.76 3kk7B1 THR 231 HB -0.26 0.00 0.07 -0.04 4.32 4.09 3kk7B1 THR 231 HG23 -0.16 -0.00 -0.23 -0.04 1.22 0.79 3kk7B1 GLY 232 H -0.00 0.35 0.31 -0.55 8.43 8.54 3kk7B1 GLY 232 HA2 -0.15 0.41 0.99 -0.51 4.01 4.75 3kk7B1 GLY 232 HA3 -0.11 -0.05 0.36 -0.51 4.01 3.70 3kk7B1 TYR 233 H -0.39 0.83 0.35 -0.55 8.29 8.53 3kk7B1 TYR 233 HA -0.24 -0.10 0.77 -0.75 4.56 4.23 3kk7B1 TYR 233 HB2 -0.04 0.23 0.23 -0.04 3.06 3.44 3kk7B1 TYR 233 HB3 -0.09 -0.08 -0.16 -0.04 2.98 2.61 3kk7B1 TYR 233 HD2 -0.01 0.09 -0.39 -0.04 7.15 6.81 3kk7B1 TYR 233 HE2 0.10 -0.04 -0.27 -0.04 6.85 6.60 3kk7B1 TYR 234 H 0.28 0.71 0.32 -0.55 8.29 9.05 3kk7B1 TYR 234 HA 0.02 0.28 1.11 -0.75 4.56 5.22 3kk7B1 TYR 234 HB2 0.08 -0.04 -0.04 -0.04 3.06 3.02 3kk7B1 TYR 234 HB3 0.05 -0.03 -0.03 -0.04 2.98 2.93 3kk7B1 TYR 234 HD2 0.03 0.06 -0.32 -0.04 7.15 6.88 3kk7B1 TYR 234 HE2 0.00 0.02 -0.17 -0.04 6.85 6.66 3kk7B1 THR 235 H 0.20 0.49 0.28 -0.55 8.28 8.70 3kk7B1 THR 235 HA 0.19 0.51 0.92 -0.75 4.39 5.26 3kk7B1 THR 235 HB 0.20 -0.00 0.05 -0.04 4.32 4.52 3kk7B1 THR 235 HG23 0.29 0.01 -0.37 -0.04 1.22 1.10 3kk7B1 GLY 236 H 0.07 0.60 0.38 -0.55 8.43 8.94 3kk7B1 GLY 236 HA2 -0.72 -0.03 0.47 -0.51 4.01 3.22 3kk7B1 GLY 236 HA3 -0.17 0.35 0.81 -0.51 4.01 4.49 3kk7B1 GLY 237 H -0.10 0.52 0.37 -0.55 8.43 8.67 3kk7B1 GLY 237 HA2 0.16 0.39 0.93 -0.51 4.01 4.97 3kk7B1 GLY 237 HA3 -0.02 -0.04 0.32 -0.51 4.01 3.75 3kk7B1 ARG 238 H 0.41 0.48 0.33 -0.55 8.46 9.13 3kk7B1 ARG 238 HA 0.24 0.36 1.04 -0.75 4.34 5.22 3kk7B1 ARG 238 HB2 0.13 0.05 -0.20 -0.04 1.90 1.84 3kk7B1 ARG 238 HB3 0.15 -0.07 0.03 -0.04 1.80 1.86 3kk7B1 ARG 238 HG2 0.06 -0.10 -0.40 -0.04 1.67 1.19 3kk7B1 ARG 238 HG3 0.08 0.05 -0.07 -0.04 1.67 1.69 3kk7B1 ARG 238 HD2 0.08 -0.00 -0.12 -0.04 3.22 3.14 3kk7B1 ARG 238 HD3 0.08 0.12 -0.07 -0.04 3.22 3.31 3kk7B1 ALA 239 H 0.07 0.63 0.35 -0.55 8.40 8.91 3kk7B1 ALA 239 HA -0.33 0.19 0.97 -0.75 4.34 4.41 3kk7B1 ALA 239 HB3 -0.37 -0.03 0.05 -0.04 1.41 1.03 3kk7B1 SER 240 H -0.11 0.87 0.36 -0.55 8.46 9.04 3kk7B1 SER 240 HA -0.01 0.30 1.01 -0.75 4.49 5.03 3kk7B1 SER 240 HB2 0.00 -0.00 -0.01 -0.04 3.95 3.90 3kk7B1 SER 240 HB3 -0.03 -0.01 0.11 -0.04 3.93 3.95 3kk7B1 ALA 241 H 0.00 0.51 0.34 -0.55 8.40 8.71 3kk7B1 ALA 241 HA -0.12 0.33 1.02 -0.75 4.34 4.81 3kk7B1 ALA 241 HB3 -0.20 -0.03 -0.05 -0.04 1.41 1.10 3kk7B1 LEU 242 H -0.12 0.62 0.37 -0.55 8.37 8.69 3kk7B1 LEU 242 HA 0.11 0.29 1.05 -0.75 4.35 5.05 3kk7B1 LEU 242 HB2 0.18 -0.01 0.09 -0.04 1.64 1.86 3kk7B1 LEU 242 HB3 0.30 0.04 0.10 -0.04 1.64 2.04 3kk7B1 LEU 242 HG 0.05 -0.08 -0.19 -0.04 1.64 1.38 3kk7B1 LEU 242 HD13 0.07 0.01 -0.11 -0.04 0.93 0.87 3kk7B1 LEU 242 HD23 0.18 0.00 0.02 -0.04 0.89 1.06 3kk7B1 PHE 243 H 0.25 0.61 0.38 -0.55 8.34 9.02 3kk7B1 PHE 243 HA 0.07 0.38 1.09 -0.75 4.62 5.40 3kk7B1 PHE 243 HB2 -0.07 -0.12 -0.00 -0.04 3.15 2.93 3kk7B1 PHE 243 HB3 -0.12 0.01 -0.08 -0.04 3.06 2.82 3kk7B1 PHE 243 HD2 0.03 -0.01 -0.40 -0.04 7.28 6.86 3kk7B1 PHE 243 HE2 -0.05 -0.00 -0.22 -0.04 7.38 7.07 3kk7B1 PHE 243 HZ -0.02 0.03 -0.17 -0.04 7.32 7.12 3kk7B1 TYR 244 H -0.13 0.66 0.30 -0.55 8.29 8.57 3kk7B1 TYR 244 HA -0.38 0.17 0.90 -0.75 4.56 4.50 3kk7B1 TYR 244 HB2 -1.61 0.06 -0.13 -0.04 3.06 1.34 3kk7B1 TYR 244 HB3 -0.89 -0.09 0.11 -0.04 2.98 2.07 3kk7B1 TYR 244 HD2 -0.13 -0.05 -0.19 -0.04 7.15 6.74 3kk7B1 TYR 244 HE2 0.04 -0.05 -0.15 -0.04 6.85 6.65 3kk7B1 GLY 245 H -0.61 0.71 0.33 -0.55 8.43 8.31 3kk7B1 GLY 245 HA2 -0.18 0.23 1.06 -0.51 4.01 4.61 3kk7B1 GLY 245 HA3 -0.30 0.01 0.29 -0.51 4.01 3.49 3kk7B1 VAL 246 H 0.10 0.70 0.33 -0.55 8.24 8.82 3kk7B1 VAL 246 HA -0.05 0.20 0.75 -0.75 4.13 4.28 3kk7B1 VAL 246 HB 0.07 -0.15 0.20 -0.04 2.12 2.20 3kk7B1 VAL 246 HG13 0.01 0.00 -0.12 -0.04 0.97 0.82 3kk7B1 VAL 246 HG23 0.06 0.01 -0.12 -0.04 0.95 0.85 3kk7B1 ASP 247 H -0.04 0.77 0.16 -0.55 8.40 8.74 3kk7B1 ASP 247 HA -0.41 0.13 0.67 -0.75 4.63 4.26 3kk7B1 ASP 247 HB2 -0.16 0.03 0.11 -0.04 2.71 2.65 3kk7B1 ASP 247 HB3 -0.14 0.19 0.22 -0.04 2.70 2.94 3kk7B1 THR 248 H -0.22 0.88 0.43 -0.55 8.28 8.82 3kk7B1 THR 248 HA -0.05 0.04 0.32 -0.75 4.39 3.94 3kk7B1 THR 248 HB -0.08 0.03 -0.04 -0.04 4.32 4.20 3kk7B1 THR 248 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.10 3kk7B1 ASN 249 H -0.14 0.07 0.05 -0.55 8.53 7.97 3kk7B1 ASN 249 HA -0.06 0.26 0.89 -0.75 4.76 5.09 3kk7B1 ASN 249 HB2 -0.09 0.02 0.06 -0.04 2.88 2.82 3kk7B1 ASN 249 HB3 -0.06 -0.04 0.06 -0.04 2.79 2.70 3kk7B1 ASN 249 HD21 -0.05 0.02 -0.03 -0.04 7.03 6.93 3kk7B1 ASN 249 HD22 -0.08 0.08 0.04 -0.04 7.74 7.75 3kk7B1 SER 250 H -0.13 0.11 -0.01 -0.55 8.46 7.89 3kk7B1 SER 250 HA -0.07 0.15 0.98 -0.75 4.49 4.80 3kk7B1 SER 250 HB2 -0.11 0.07 -0.11 -0.04 3.95 3.77 3kk7B1 SER 250 HB3 -0.09 -0.14 0.06 -0.04 3.93 3.72 3kk7B1 ILE 251 H -0.05 -0.00 0.16 -0.55 8.25 7.81 3kk7B1 ILE 251 HA -0.04 0.48 0.76 -0.75 4.18 4.62 3kk7B1 ILE 251 HB -0.01 0.03 0.11 -0.04 1.89 1.98 3kk7B1 ILE 251 HG12 -0.03 -0.05 0.03 -0.04 1.49 1.40 3kk7B1 ILE 251 HG13 -0.02 -0.04 -0.19 -0.04 1.21 0.93 3kk7B1 ILE 251 HG23 -0.03 0.01 -0.32 -0.04 0.93 0.55 3kk7B1 ILE 251 HD13 -0.01 -0.00 -0.02 -0.04 0.88 0.80 3kk7B1 GLN 252 H -0.06 -0.04 0.15 -0.55 8.47 7.97 3kk7B1 GLN 252 HA -0.03 0.14 0.59 -0.75 4.36 4.31 3kk7B1 GLN 252 HB2 -0.10 0.08 0.15 -0.04 2.15 2.25 3kk7B1 GLN 252 HB3 -0.14 -0.07 0.14 -0.04 2.02 1.91 3kk7B1 PHE 253 H -0.02 0.17 0.21 -0.55 8.34 8.15 3kk7B1 PHE 253 HA -0.03 0.23 0.15 -0.75 4.62 4.21 3kk7B1 PHE 253 HB2 -0.00 -0.03 0.10 -0.04 3.15 3.18 3kk7B1 PHE 253 HB3 -0.01 0.12 0.17 -0.04 3.06 3.30 3kk7B1 PHE 253 HD2 0.00 0.05 -0.03 -0.04 7.28 7.27 3kk7B1 PHE 253 HE2 0.01 0.06 0.03 -0.04 7.38 7.44 3kk7B1 PHE 253 HZ 0.01 0.06 0.03 -0.04 7.32 7.37 3kk7B1 ASP 254 H -0.95 0.06 -0.07 -0.55 8.40 6.89 3kk7B1 ASP 254 HA 0.01 0.00 0.40 -0.75 4.63 4.29 3kk7B1 ASP 254 HB2 -0.35 0.00 0.09 -0.04 2.71 2.41 3kk7B1 ASP 254 HB3 -0.13 0.08 0.01 -0.04 2.70 2.61 3kk7B1 SER 255 H -0.17 0.10 -0.19 -0.55 8.46 7.65 3kk7B1 SER 255 HA -0.07 0.07 0.36 -0.75 4.49 4.10 3kk7B1 SER 255 HB2 -0.10 0.07 0.03 -0.04 3.95 3.91 3kk7B1 SER 255 HB3 -0.09 0.05 0.02 -0.04 3.93 3.87 3kk7B1 LYS 256 H -0.06 0.46 -0.19 -0.55 8.42 8.08 3kk7B1 LYS 256 HA -0.10 0.02 0.41 -0.75 4.32 3.90 3kk7B1 LYS 256 HB2 -0.00 -0.01 -0.03 -0.04 1.87 1.79 3kk7B1 LYS 256 HB3 -0.04 0.03 -0.10 -0.04 1.79 1.64 3kk7B1 LYS 256 HG2 -0.10 -0.06 -0.13 -0.04 1.46 1.13 3kk7B1 LYS 256 HG3 -0.06 -0.08 -0.39 -0.04 1.46 0.89 3kk7B1 LYS 256 HD2 -0.07 0.06 -0.28 -0.04 1.69 1.35 3kk7B1 LYS 256 HD3 -0.06 0.17 -0.02 -0.04 1.68 1.72 3kk7B1 LYS 256 HE2 0.01 -0.09 -0.37 -0.04 2.99 2.50 3kk7B1 LYS 256 HE3 -0.01 -0.18 -0.09 -0.04 2.99 2.67 3kk7B1 GLU 257 H 0.03 0.51 -0.19 -0.55 8.60 8.40 3kk7B1 GLU 257 HA 0.04 0.07 0.39 -0.75 4.29 4.03 3kk7B1 GLU 257 HB2 0.09 -0.00 0.12 -0.04 2.09 2.26 3kk7B1 GLU 257 HB3 0.08 0.01 0.00 -0.04 1.99 2.04 3kk7B1 GLU 257 HG2 0.08 -0.04 -0.48 -0.04 2.34 1.86 3kk7B1 GLU 257 HG3 0.08 0.01 -0.09 -0.04 2.34 2.30 3kk7B1 LYS 258 H -0.00 0.38 -0.13 -0.55 8.42 8.11 3kk7B1 LYS 258 HA 0.01 0.01 0.45 -0.75 4.32 4.04 3kk7B1 ASP 259 H -0.02 0.37 -0.32 -0.55 8.40 7.88 3kk7B1 ASP 259 HA 0.00 -0.01 0.19 -0.75 4.63 4.07 3kk7B1 ASP 259 HB2 -0.13 0.21 0.15 -0.04 2.71 2.89 3kk7B1 ASP 259 HB3 -0.31 -0.07 0.09 -0.04 2.70 2.37 3kk7B1 ASP 261 HA -0.00 -0.11 0.26 -0.75 4.63 4.02 3kk7B1 ASP 261 HB2 0.02 0.08 0.12 -0.04 2.71 2.90 3kk7B1 ASP 261 HB3 0.02 -0.07 -0.04 -0.04 2.70 2.56 3kk7B1 VAL 262 H 0.02 0.72 -0.44 -0.55 8.24 7.99 3kk7B1 VAL 262 HA 0.01 -0.05 0.33 -0.75 4.13 3.66 3kk7B1 VAL 262 HB 0.03 0.14 0.12 -0.04 2.12 2.37 3kk7B1 VAL 262 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 3kk7B1 VAL 262 HG23 0.00 -0.00 0.01 -0.04 0.95 0.93 3kk7B1 ALA 263 H 0.03 0.64 0.22 -0.55 8.40 8.74 3kk7B1 ALA 263 HA -0.01 0.02 0.28 -0.75 4.34 3.87 3kk7B1 ALA 263 HB3 -0.09 -0.00 -0.04 -0.04 1.41 1.24 3kk7B1 ILE 264 H -0.17 0.21 -0.27 -0.55 8.25 7.47 3kk7B1 ILE 264 HA -0.47 0.00 0.15 -0.75 4.18 3.11 3kk7B1 ILE 264 HB -0.10 0.16 0.06 -0.04 1.89 1.98 3kk7B1 ILE 264 HG12 -1.15 -0.03 -0.15 -0.04 1.49 0.11 3kk7B1 ILE 264 HG13 -0.50 -0.01 -0.12 -0.04 1.21 0.53 3kk7B1 ILE 264 HG23 -0.00 -0.01 -0.23 -0.04 0.93 0.64 3kk7B1 ILE 264 HD13 -0.07 0.00 -0.09 -0.04 0.88 0.68 3kk7B1 ASN 265 H 0.00 0.51 -0.22 -0.55 8.53 8.27 3kk7B1 ASN 265 HA 0.16 0.03 0.44 -0.75 4.76 4.64 3kk7B1 ASN 265 HB2 0.01 0.13 0.05 -0.04 2.88 3.03 3kk7B1 ASN 265 HB3 0.00 -0.06 0.04 -0.04 2.79 2.73 3kk7B1 ASN 265 HD21 0.05 -0.06 -0.06 -0.04 7.03 6.92 3kk7B1 ASN 265 HD22 0.03 -0.01 -0.09 -0.04 7.74 7.63 3kk7B1 ALA 266 H -0.02 0.43 -0.38 -0.55 8.40 7.88 3kk7B1 ALA 266 HA -0.05 0.06 0.73 -0.75 4.34 4.33 3kk7B1 ALA 266 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.43 3kk7B1 SER 267 H 0.03 0.34 -0.49 -0.55 8.46 7.80 3kk7B1 SER 267 HA -0.00 0.14 0.63 -0.75 4.49 4.51 3kk7B1 SER 267 HB2 -0.02 0.11 -0.05 -0.04 3.95 3.94 3kk7B1 SER 267 HB3 0.00 -0.17 -0.02 -0.04 3.93 3.70 3kk7B1 TYR 268 H -0.04 0.31 0.00 -0.55 8.29 8.01 3kk7B1 TYR 268 HA 0.02 0.22 0.60 -0.75 4.56 4.65 3kk7B1 TYR 268 HB2 0.06 0.02 0.14 -0.04 3.06 3.24 3kk7B1 TYR 268 HB3 0.07 0.00 -0.10 -0.04 2.98 2.92 3kk7B1 TYR 268 HD2 0.10 0.10 -0.18 -0.04 7.15 7.14 3kk7B1 TYR 268 HE2 0.18 -0.03 -0.12 -0.04 6.85 6.84 3kk7B1 GLU 269 H 0.16 0.61 0.31 -0.55 8.60 9.14 3kk7B1 GLU 269 HA -0.09 0.16 0.87 -0.75 4.29 4.48 3kk7B1 GLU 269 HB2 -0.01 0.07 -0.14 -0.04 2.09 1.97 3kk7B1 GLU 269 HB3 0.05 -0.04 0.02 -0.04 1.99 1.97 3kk7B1 GLU 269 HG2 0.09 -0.08 -0.23 -0.04 2.34 2.08 3kk7B1 GLU 269 HG3 0.07 0.03 -0.16 -0.04 2.34 2.23 3kk7B1 TRP 270 H 0.22 0.22 0.05 -0.55 7.97 7.92 3kk7B1 TRP 270 HA 0.11 0.37 1.00 -0.75 4.62 5.35 3kk7B1 TRP 270 HB2 0.26 -0.03 -0.04 -0.04 3.23 3.38 3kk7B1 TRP 270 HB3 0.14 -0.01 0.19 -0.04 3.23 3.51 3kk7B1 TRP 270 HD1 0.08 0.10 -0.20 -0.04 7.22 7.16 3kk7B1 TRP 270 HE1 0.07 0.02 -0.11 -0.04 10.20 10.13 3kk7B1 TRP 270 HE3 0.17 -0.01 -0.04 -0.04 7.59 7.67 3kk7B1 TRP 270 HZ2 0.05 0.03 -0.08 -0.04 7.44 7.40 3kk7B1 TRP 270 HZ3 0.08 0.03 -0.04 -0.04 7.13 7.16 3kk7B1 TRP 270 HH2 0.06 0.14 -0.13 -0.04 7.19 7.22 3kk7B1 LYS 271 H 0.29 0.43 0.03 -0.55 8.42 8.61 3kk7B1 LYS 271 HA 0.10 0.23 0.69 -0.75 4.32 4.58 3kk7B1 GLY 287 HA2 0.16 -0.00 0.33 -0.51 4.01 3.98 3kk7B1 GLY 287 HA3 0.26 -0.01 -1.07 -0.51 4.01 2.68 3kk7B1 ASN 288 H 0.30 0.32 -0.21 -0.55 8.53 8.40 3kk7B1 ASN 288 HA 0.09 0.14 0.81 -0.75 4.76 5.05 3kk7B1 ASN 288 HB2 0.11 -0.01 -0.17 -0.04 2.88 2.77 3kk7B1 ASN 288 HB3 0.12 -0.13 -0.02 -0.04 2.79 2.72 3kk7B1 ASN 288 HD21 0.05 -0.02 -0.01 -0.04 7.03 7.00 3kk7B1 ASN 288 HD22 0.06 0.04 -0.09 -0.04 7.74 7.71 3kk7B1 LEU 289 H 0.07 0.14 0.06 -0.55 8.37 8.09 3kk7B1 LEU 289 HA 0.05 0.50 1.15 -0.75 4.35 5.30 3kk7B1 LEU 289 HB2 -0.23 0.02 -0.29 -0.04 1.64 1.10 3kk7B1 LEU 289 HB3 0.03 -0.05 -0.17 -0.04 1.64 1.40 3kk7B1 LEU 289 HG -0.03 0.01 -0.17 -0.04 1.64 1.41 3kk7B1 LEU 289 HD13 -0.56 0.03 -0.07 -0.04 0.93 0.30 3kk7B1 LEU 289 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 3kk7B1 SER 290 H 0.09 0.54 0.34 -0.55 8.46 8.89 3kk7B1 SER 290 HA 0.05 0.09 0.81 -0.75 4.49 4.69 3kk7B1 SER 290 HB2 0.03 0.13 -0.07 -0.04 3.95 4.00 3kk7B1 SER 290 HB3 0.04 -0.05 -0.07 -0.04 3.93 3.80 3kk7B1 ILE 291 H 0.03 0.52 0.34 -0.55 8.25 8.60 3kk7B1 ILE 291 HA 0.08 0.24 1.05 -0.75 4.18 4.81 3kk7B1 ILE 291 HB 0.02 -0.05 0.12 -0.04 1.89 1.93 3kk7B1 ILE 291 HG12 0.01 0.00 -0.09 -0.04 1.49 1.37 3kk7B1 ILE 291 HG13 0.09 0.07 0.01 -0.04 1.21 1.34 3kk7B1 ILE 291 HG23 -0.27 0.02 -0.16 -0.04 0.93 0.48 3kk7B1 ILE 291 HD13 -0.03 -0.04 -0.20 -0.04 0.88 0.56 3kk7B1 GLY 292 H -0.06 0.88 0.20 -0.55 8.43 8.90 3kk7B1 GLY 292 HA2 -0.19 0.07 0.49 -0.51 4.01 3.87 3kk7B1 GLY 292 HA3 -0.04 0.05 0.71 -0.51 4.01 4.22 3kk7B1 THR 293 H -0.02 0.64 0.24 -0.55 8.28 8.59 3kk7B1 THR 293 HA -0.01 0.18 0.69 -0.75 4.39 4.49 3kk7B1 THR 293 HB 0.02 -0.05 -0.01 -0.04 4.32 4.23 3kk7B1 THR 293 HG23 0.00 0.11 -0.14 -0.04 1.22 1.15 3kk7B1 LYS 294 H -0.01 0.21 0.14 -0.55 8.42 8.20 3kk7B1 LYS 294 HA -0.00 0.13 0.60 -0.75 4.32 4.29 3kk7B1 LYS 294 HB2 -0.01 -0.02 0.15 -0.04 1.87 1.95 3kk7B1 LYS 294 HB3 -0.00 -0.16 0.04 -0.04 1.79 1.62 3kk7B1 LYS 294 HG2 -0.00 0.01 -0.01 -0.04 1.46 1.42 3kk7B1 LYS 294 HG3 -0.00 0.15 -0.05 -0.04 1.46 1.51 3kk7B1 LYS 294 HD2 -0.01 0.07 -0.02 -0.04 1.69 1.69 3kk7B1 LYS 294 HD3 -0.00 -0.08 0.00 -0.04 1.68 1.55 3kk7B1 LYS 294 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 3kk7B1 LYS 294 HE3 0.00 0.05 -0.08 -0.04 2.99 2.92 3kk7B1 ARG 295 H 0.00 0.19 0.10 -0.55 8.46 8.20 3kk7B1 ARG 295 HA 0.01 0.15 0.33 -0.75 4.34 4.08 3kk7B1 GLU 296 H 0.00 0.00 -0.47 -0.55 8.60 7.59 3kk7B1 GLU 296 HA 0.00 0.09 0.38 -0.75 4.29 4.00 3kk7B1 GLU 296 HB2 -0.00 -0.04 0.09 -0.04 2.09 2.10 3kk7B1 GLU 296 HB3 -0.00 0.04 0.01 -0.04 1.99 2.00 3kk7B1 GLU 296 HG2 -0.00 0.04 0.00 -0.04 2.34 2.34 3kk7B1 GLU 296 HG3 0.00 -0.07 0.00 -0.04 2.34 2.23 3kk7B1 ASN 297 H -0.00 0.12 -0.02 -0.55 8.53 8.08 3kk7B1 ASN 297 HA -0.00 0.05 0.39 -0.75 4.76 4.44 3kk7B1 ASN 297 HB2 -0.01 0.13 0.11 -0.04 2.88 3.08 3kk7B1 ASN 297 HB3 -0.01 0.01 0.18 -0.04 2.79 2.93 3kk7B1 ASN 297 HD21 -0.02 -0.01 0.04 -0.04 7.03 6.99 3kk7B1 ASN 297 HD22 -0.02 0.16 0.09 -0.04 7.74 7.93 3kk7B1 SER 298 H 0.01 0.30 -0.80 -0.55 8.46 7.42 3kk7B1 SER 298 HA 0.02 0.04 0.22 -0.75 4.49 4.02 3kk7B1 SER 298 HB2 0.02 0.04 -0.02 -0.04 3.95 3.95 3kk7B1 SER 298 HB3 0.02 0.24 0.03 -0.04 3.93 4.17 3kk7B1 GLU 299 H 0.01 0.29 -0.22 -0.55 8.60 8.14 3kk7B1 GLU 299 HA 0.02 0.03 0.46 -0.75 4.29 4.04 3kk7B1 GLU 299 HB2 0.01 0.04 0.10 -0.04 2.09 2.21 3kk7B1 GLU 299 HB3 0.01 0.04 0.05 -0.04 1.99 2.04 3kk7B1 GLU 299 HG2 0.00 0.01 -0.13 -0.04 2.34 2.19 3kk7B1 GLU 299 HG3 0.01 -0.02 0.05 -0.04 2.34 2.33 3kk7B1 THR 300 H 0.01 0.39 -0.21 -0.55 8.28 7.93 3kk7B1 THR 300 HA 0.01 0.00 0.34 -0.75 4.39 4.00 3kk7B1 THR 300 HB 0.01 0.17 0.06 -0.04 4.32 4.52 3kk7B1 THR 300 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 3kk7B1 ILE 301 H 0.04 0.36 -0.55 -0.55 8.25 7.56 3kk7B1 ILE 301 HA 0.17 0.17 0.84 -0.75 4.18 4.60 3kk7B1 ILE 301 HB 0.05 0.09 0.10 -0.04 1.89 2.10 3kk7B1 ILE 301 HG12 0.04 -0.00 -0.12 -0.04 1.49 1.36 3kk7B1 ILE 301 HG13 0.02 0.02 -0.19 -0.04 1.21 1.02 3kk7B1 ILE 301 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.76 3kk7B1 ILE 301 HD13 -0.03 0.02 -0.15 -0.04 0.88 0.67 3kk7B1 THR 302 H 0.06 0.52 0.20 -0.55 8.28 8.51 3kk7B1 THR 302 HA 0.10 0.26 0.43 -0.75 4.39 4.42 3kk7B1 THR 302 HB 0.04 0.00 0.09 -0.04 4.32 4.41 3kk7B1 THR 302 HG23 0.05 0.00 0.02 -0.04 1.22 1.26 3kk7B1 ASN 303 H 0.03 0.33 -0.35 -0.55 8.53 7.99 3kk7B1 ASN 303 HA -0.01 0.02 0.48 -0.75 4.76 4.50 3kk7B1 ASN 303 HB2 -0.00 0.14 -0.03 -0.04 2.88 2.95 3kk7B1 ASN 303 HB3 -0.03 -0.06 -0.13 -0.04 2.79 2.53 3kk7B1 ASN 303 HD21 -0.01 -0.08 -0.06 -0.04 7.03 6.84 3kk7B1 ASN 303 HD22 -0.01 -0.01 -0.07 -0.04 7.74 7.61 3kk7B1 LYS 304 H -0.01 0.35 -0.29 -0.55 8.42 7.92 3kk7B1 LYS 304 HA -0.21 0.08 0.88 -0.75 4.32 4.32 3kk7B1 LYS 304 HB2 -0.31 0.15 0.11 -0.04 1.87 1.78 3kk7B1 LYS 304 HB3 -0.57 -0.10 0.09 -0.04 1.79 1.16 3kk7B1 LYS 304 HG2 -0.07 0.01 -0.13 -0.04 1.46 1.23 3kk7B1 LYS 304 HG3 -0.10 0.04 0.02 -0.04 1.46 1.37 3kk7B1 LYS 304 HD2 -0.16 -0.06 -0.01 -0.04 1.69 1.42 3kk7B1 LYS 304 HD3 -0.13 0.06 -0.10 -0.04 1.68 1.46 3kk7B1 LYS 304 HE2 -0.06 0.01 -0.11 -0.04 2.99 2.79 3kk7B1 LYS 304 HE3 -0.06 0.04 -0.06 -0.04 2.99 2.87 3kk7B1 PHE 305 H 0.09 0.53 0.13 -0.55 8.34 8.54 3kk7B1 PHE 305 HA -0.04 0.17 1.14 -0.75 4.62 5.15 3kk7B1 PHE 305 HB2 -0.01 -0.01 -0.10 -0.04 3.15 2.99 3kk7B1 PHE 305 HB3 -0.03 0.04 -0.15 -0.04 3.06 2.89 3kk7B1 PHE 305 HD2 -0.06 0.08 -0.19 -0.04 7.28 7.06 3kk7B1 PHE 305 HE2 -0.10 0.09 -0.07 -0.04 7.38 7.26 3kk7B1 PHE 305 HZ -0.10 0.00 -0.08 -0.04 7.32 7.10 3kk7B1 SER 306 H 0.07 0.40 0.25 -0.55 8.46 8.63 3kk7B1 SER 306 HA 0.05 0.13 0.70 -0.75 4.49 4.62 3kk7B1 SER 306 HB2 0.03 -0.04 0.07 -0.04 3.95 3.98 3kk7B1 SER 306 HB3 0.02 0.01 0.08 -0.04 3.93 3.99 3kk7B1 ALA 307 H 0.15 0.31 0.16 -0.55 8.40 8.46 3kk7B1 ALA 307 HA 0.08 0.11 0.51 -0.75 4.34 4.28 3kk7B1 ALA 307 HB3 0.07 0.02 -0.01 -0.04 1.41 1.45 3kk7B1 LEU 308 H 0.05 0.17 0.06 -0.55 8.37 8.10 3kk7B1 LEU 308 HA -0.10 0.34 0.72 -0.75 4.35 4.55 3kk7B1 LEU 308 HB2 -0.38 0.04 -0.14 -0.04 1.64 1.12 3kk7B1 LEU 308 HB3 -0.08 -0.10 0.08 -0.04 1.64 1.50 3kk7B1 LEU 308 HG -0.07 -0.05 -0.18 -0.04 1.64 1.30 3kk7B1 LEU 308 HD13 -0.24 0.04 -0.19 -0.04 0.93 0.49 3kk7B1 LEU 308 HD23 -0.83 -0.00 -0.14 -0.04 0.89 -0.13 3kk7B1 SER 309 H 0.04 0.70 0.31 -0.55 8.46 8.97 3kk7B1 SER 309 HA 0.22 0.26 1.16 -0.75 4.49 5.37 3kk7B1 SER 309 HB2 0.13 0.00 0.09 -0.04 3.95 4.13 3kk7B1 SER 309 HB3 0.25 0.07 0.03 -0.04 3.93 4.23 3kk7B1 TYR 310 H 0.20 0.52 0.40 -0.55 8.29 8.86 3kk7B1 TYR 310 HA 0.09 0.39 1.08 -0.75 4.56 5.37 3kk7B1 TYR 310 HB2 -0.51 0.06 0.03 -0.04 3.06 2.61 3kk7B1 TYR 310 HB3 0.08 -0.09 -0.20 -0.04 2.98 2.74 3kk7B1 TYR 310 HD2 0.01 -0.01 -0.22 -0.04 7.15 6.88 3kk7B1 TYR 310 HE2 0.10 0.04 -0.24 -0.04 6.85 6.71 3kk7B1 SER 311 H -0.02 0.56 0.35 -0.55 8.46 8.80 3kk7B1 SER 311 HA -0.37 0.17 0.70 -0.75 4.49 4.24 3kk7B1 SER 311 HB2 -0.54 0.07 -0.21 -0.04 3.95 3.23 3kk7B1 SER 311 HB3 -0.30 -0.09 0.01 -0.04 3.93 3.51 3kk7B1 ILE 312 H -0.17 0.19 0.22 -0.55 8.25 7.94 3kk7B1 ILE 312 HA -0.10 0.34 1.33 -0.75 4.18 5.00 3kk7B1 ILE 312 HB -0.12 0.07 0.09 -0.04 1.89 1.88 3kk7B1 ILE 312 HG12 -0.15 -0.02 -0.00 -0.04 1.49 1.27 3kk7B1 ILE 312 HG13 -0.20 0.02 -0.11 -0.04 1.21 0.88 3kk7B1 ILE 312 HG23 0.07 -0.03 -0.17 -0.04 0.93 0.76 3kk7B1 ILE 312 HD13 -0.31 -0.01 -0.14 -0.04 0.88 0.38 3kk7B1 LYS 313 H -0.10 0.76 0.41 -0.55 8.42 8.92 3kk7B1 LYS 313 HA -0.05 0.30 0.53 -0.75 4.32 4.34 3kk7B1 LYS 313 HB2 -0.07 -0.03 -0.08 -0.04 1.87 1.65 3kk7B1 LYS 313 HB3 -0.07 -0.08 -0.00 -0.04 1.79 1.61 3kk7B1 LYS 313 HG2 -0.03 0.05 -0.24 -0.04 1.46 1.20 3kk7B1 LYS 313 HG3 -0.02 0.13 -0.07 -0.04 1.46 1.45 3kk7B1 LYS 313 HD2 -0.06 0.21 -0.06 -0.04 1.69 1.73 3kk7B1 LYS 313 HD3 -0.07 -0.13 -0.09 -0.04 1.68 1.35 3kk7B1 LYS 313 HE2 -0.08 -0.03 -0.09 -0.04 2.99 2.75 3kk7B1 LYS 313 HE3 -0.09 -0.01 -0.11 -0.04 2.99 2.73 3kk7B1 THR 314 H -0.08 0.55 0.12 -0.55 8.28 8.32 3kk7B1 THR 314 HA -0.30 0.30 1.13 -0.75 4.39 4.77 3kk7B1 THR 314 HB -0.75 0.20 -0.04 -0.04 4.32 3.69 3kk7B1 THR 314 HG23 -1.14 -0.01 -0.07 -0.04 1.22 -0.03 3kk7B1 LEU 315 H 0.20 0.75 0.37 -0.55 8.37 9.15 3kk7B1 LEU 315 HA 0.37 0.12 0.93 -0.75 4.35 5.01 3kk7B1 LEU 315 HB2 0.24 -0.10 0.20 -0.04 1.64 1.94 3kk7B1 LEU 315 HB3 0.37 -0.00 0.05 -0.04 1.64 2.03 3kk7B1 LEU 315 HG 0.08 0.03 -0.16 -0.04 1.64 1.55 3kk7B1 LEU 315 HD13 0.11 -0.02 -0.04 -0.04 0.93 0.94 3kk7B1 LEU 315 HD23 -0.00 0.02 -0.14 -0.04 0.89 0.73 3kk7B1 GLY 316 H 0.25 0.09 0.08 -0.55 8.43 8.30 3kk7B1 GLY 316 HA2 0.09 0.17 0.39 -0.51 4.01 4.14 3kk7B1 GLY 316 HA3 0.16 0.14 0.66 -0.51 4.01 4.45 3kk7B1 GLY 317 H 0.06 0.39 0.06 -0.55 8.43 8.39 3kk7B1 GLY 317 HA2 -0.08 0.05 0.13 -0.51 4.01 3.60 3kk7B1 GLY 317 HA3 -0.23 0.08 0.51 -0.51 4.01 3.86 3kk7B1 ALA 318 H -0.03 0.28 0.17 -0.55 8.40 8.27 3kk7B1 ALA 318 HA -0.05 0.11 0.26 -0.75 4.34 3.91 3kk7B1 ALA 318 HB3 -0.51 0.02 0.06 -0.04 1.41 0.93 3kk7B1 TYR 319 H -0.25 0.16 0.09 -0.55 8.29 7.74 3kk7B1 TYR 319 HA -0.02 0.04 0.31 -0.75 4.56 4.14 3kk7B1 TYR 319 HB2 0.10 0.11 -0.18 -0.04 3.06 3.04 3kk7B1 TYR 319 HB3 0.03 -0.02 0.12 -0.04 2.98 3.07 3kk7B1 TYR 319 HD2 0.02 0.10 -0.12 -0.04 7.15 7.11 3kk7B1 TYR 319 HE2 0.01 0.02 -0.03 -0.04 6.85 6.81 3kk7B1 GLY 320 H 0.08 -0.04 -0.55 -0.55 8.43 7.37 3kk7B1 GLY 320 HA2 -0.09 0.16 0.66 -0.51 4.01 4.23 3kk7B1 GLY 320 HA3 -0.09 0.02 0.18 -0.51 4.01 3.62 3kk7B1 TYR 321 H -0.11 0.17 -0.08 -0.55 8.29 7.72 3kk7B1 TYR 321 HA -0.02 0.14 0.76 -0.75 4.56 4.69 3kk7B1 TYR 321 HB2 -0.14 -0.09 0.02 -0.04 3.06 2.80 3kk7B1 TYR 321 HB3 -0.06 0.18 0.08 -0.04 2.98 3.15 3kk7B1 TYR 321 HD2 -0.07 -0.03 -0.10 -0.04 7.15 6.90 3kk7B1 TYR 321 HE2 0.03 -0.00 -0.05 -0.04 6.85 6.79 3kk7B1 SER 322 H 0.02 0.14 0.00 -0.55 8.46 8.07 3kk7B1 SER 322 HA 0.05 0.28 0.45 -0.75 4.49 4.53 3kk7B1 SER 322 HB2 0.13 0.06 0.13 -0.04 3.95 4.23 3kk7B1 SER 322 HB3 0.09 -0.05 0.02 -0.04 3.93 3.95 3kk7B1 ILE 323 H 0.04 0.05 -0.21 -0.55 8.25 7.57 3kk7B1 ILE 323 HA -0.02 0.15 0.83 -0.75 4.18 4.39 3kk7B1 ILE 323 HB 0.01 -0.07 0.05 -0.04 1.89 1.83 3kk7B1 ILE 323 HG12 -0.00 0.08 0.03 -0.04 1.49 1.56 3kk7B1 ILE 323 HG13 0.02 -0.11 -0.18 -0.04 1.21 0.89 3kk7B1 ILE 323 HG23 -0.03 0.08 -0.08 -0.04 0.93 0.85 3kk7B1 ILE 323 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.82 3kk7B1 SER 324 H -0.06 0.08 0.05 -0.55 8.46 7.98 3kk7B1 SER 324 HA -0.09 0.11 0.39 -0.75 4.49 4.15 3kk7B1 SER 324 HB2 -0.11 -0.04 0.07 -0.04 3.95 3.83 3kk7B1 SER 324 HB3 -0.16 0.13 -0.05 -0.04 3.93 3.81 3kk7B1 THR 325 H -0.14 0.37 0.34 -0.55 8.28 8.30 3kk7B1 THR 325 HA -0.10 0.06 0.57 -0.75 4.39 4.18 3kk7B1 THR 325 HB -0.14 0.03 0.20 -0.04 4.32 4.38 3kk7B1 THR 325 HG23 -0.11 0.04 0.14 -0.04 1.22 1.25 3kk7B1 PRO 326 HA -0.38 0.19 0.68 -0.51 4.44 4.42 3kk7B1 PRO 326 HB2 -0.66 0.01 -0.05 -0.04 2.28 1.55 3kk7B1 PRO 326 HB3 -0.32 0.02 0.14 -0.04 2.02 1.82 3kk7B1 PRO 326 HG2 -0.18 -0.04 0.08 -0.04 2.03 1.85 3kk7B1 PRO 326 HG3 -0.17 0.04 0.09 -0.04 2.03 1.95 3kk7B1 PRO 326 HD2 -0.18 0.02 0.23 -0.04 3.68 3.71 3kk7B1 PRO 326 HD3 -0.12 0.15 0.21 -0.04 3.65 3.84 3kk7B1 PRO 327 HA -0.50 0.28 0.58 -0.51 4.44 4.28 3kk7B1 PRO 327 HB2 -0.05 -0.10 -0.01 -0.04 2.28 2.07 3kk7B1 PRO 327 HB3 -0.41 0.13 0.09 -0.04 2.02 1.78 3kk7B1 PRO 327 HG2 -0.22 -0.08 0.17 -0.04 2.03 1.86 3kk7B1 PRO 327 HG3 -0.22 -0.02 0.19 -0.04 2.03 1.93 3kk7B1 PRO 327 HD2 -0.35 -0.01 0.25 -0.04 3.68 3.52 3kk7B1 PRO 327 HD3 -0.40 0.37 0.28 -0.04 3.65 3.85 3kk7B1 TYR 328 H -0.48 0.61 0.41 -0.55 8.29 8.27 3kk7B1 TYR 328 HA -0.19 0.16 0.87 -0.75 4.56 4.65 3kk7B1 TYR 328 HB2 -0.51 0.02 -0.02 -0.04 3.06 2.51 3kk7B1 TYR 328 HB3 -0.23 -0.10 0.13 -0.04 2.98 2.74 3kk7B1 TYR 328 HD2 -0.74 -0.03 -0.01 -0.04 7.15 6.32 3kk7B1 TYR 328 HE2 -0.44 -0.05 -0.01 -0.04 6.85 6.30 3kk7B1 ASP 329 H 0.18 0.14 0.18 -0.55 8.40 8.35 3kk7B1 ASP 329 HA 0.18 0.20 0.79 -0.75 4.63 5.04 3kk7B1 ASP 329 HB2 0.12 0.08 0.15 -0.04 2.71 3.02 3kk7B1 ASP 329 HB3 0.16 -0.05 0.24 -0.04 2.70 3.01 3kk7B1 ILE 330 H 0.24 0.72 0.40 -0.55 8.25 9.06 3kk7B1 ILE 330 HA 0.25 0.13 0.28 -0.75 4.18 4.09 3kk7B1 ILE 330 HB 0.22 0.06 -0.01 -0.04 1.89 2.12 3kk7B1 ILE 330 HG12 0.04 0.04 -0.12 -0.04 1.49 1.41 3kk7B1 ILE 330 HG13 -0.02 -0.11 -0.03 -0.04 1.21 1.02 3kk7B1 ILE 330 HG23 0.03 0.00 -0.10 -0.04 0.93 0.82 3kk7B1 ILE 330 HD13 -0.36 0.04 0.01 -0.04 0.88 0.52 3kk7B1 THR 331 H 0.12 0.01 -0.32 -0.55 8.28 7.55 3kk7B1 THR 331 HA 0.05 0.18 0.60 -0.75 4.39 4.47 3kk7B1 THR 331 HB 0.05 0.01 0.05 -0.04 4.32 4.38 3kk7B1 THR 331 HG23 0.05 -0.00 -0.07 -0.04 1.22 1.16 3kk7B1 ASN 332 H 0.14 0.14 -0.12 -0.55 8.53 8.15 3kk7B1 ASN 332 HA 0.06 0.21 0.95 -0.75 4.76 5.22 3kk7B1 ASN 332 HB2 0.12 -0.05 0.08 -0.04 2.88 2.99 3kk7B1 ASN 332 HB3 0.09 0.00 0.04 -0.04 2.79 2.88 3kk7B1 ASN 332 HD21 0.06 0.02 -0.07 -0.04 7.03 7.00 3kk7B1 ASN 332 HD22 0.08 -0.03 -0.03 -0.04 7.74 7.72 3kk7B1 TYR 333 H 0.27 0.45 0.18 -0.55 8.29 8.64 3kk7B1 TYR 333 HA -0.02 0.13 0.92 -0.75 4.56 4.83 3kk7B1 TYR 333 HB2 0.04 -0.12 0.10 -0.04 3.06 3.04 3kk7B1 TYR 333 HB3 0.11 0.02 0.03 -0.04 2.98 3.09 3kk7B1 TYR 333 HD2 -0.19 -0.03 -0.18 -0.04 7.15 6.71 3kk7B1 TYR 333 HE2 -0.36 -0.02 -0.03 -0.04 6.85 6.39 3kk7B1 SER 334 H -0.41 0.21 0.17 -0.55 8.46 7.88 3kk7B1 SER 334 HA 0.07 0.28 0.95 -0.75 4.49 5.04 3kk7B1 SER 334 HB2 -0.04 0.03 -0.28 -0.04 3.95 3.63 3kk7B1 SER 334 HB3 -0.09 -0.09 -0.05 -0.04 3.93 3.67 3kk7B1 ILE 335 H 0.06 0.77 0.31 -0.55 8.25 8.83 3kk7B1 ILE 335 HA -0.02 0.14 0.97 -0.75 4.18 4.52 3kk7B1 ILE 335 HB 0.04 -0.02 0.09 -0.04 1.89 1.97 3kk7B1 ILE 335 HG12 -0.02 0.03 -0.03 -0.04 1.49 1.43 3kk7B1 ILE 335 HG13 0.21 -0.05 -0.47 -0.04 1.21 0.86 3kk7B1 ILE 335 HG23 -0.22 -0.01 -0.21 -0.04 0.93 0.44 3kk7B1 ILE 335 HD13 -0.11 0.01 -0.08 -0.04 0.88 0.66 3kk7B1 ASP 336 H 0.05 0.21 0.16 -0.55 8.40 8.28 3kk7B1 ASP 336 HA 0.06 0.15 0.96 -0.75 4.63 5.04 3kk7B1 ASP 336 HB2 0.03 0.02 0.06 -0.04 2.71 2.78 3kk7B1 ASP 336 HB3 0.06 0.02 0.23 -0.04 2.70 2.97 3kk7B1 LEU 337 H 0.09 0.58 0.26 -0.55 8.37 8.76 3kk7B1 LEU 337 HA 0.24 0.21 0.81 -0.75 4.35 4.84 3kk7B1 LEU 337 HB2 0.11 0.01 -0.02 -0.04 1.64 1.70 3kk7B1 LEU 337 HB3 0.20 -0.03 0.11 -0.04 1.64 1.87 3kk7B1 LEU 337 HG 0.01 0.02 -0.20 -0.04 1.64 1.43 3kk7B1 LEU 337 HD13 -0.25 0.01 -0.12 -0.04 0.93 0.53 3kk7B1 LEU 337 HD23 0.08 0.02 -0.22 -0.04 0.89 0.73 3kk7B1 THR 338 H 0.12 0.14 -0.22 -0.55 8.28 7.77 3kk7B1 THR 338 HA 0.10 0.06 0.56 -0.75 4.39 4.36 3kk7B1 THR 338 HB 0.07 0.03 0.14 -0.04 4.32 4.51 3kk7B1 THR 338 HG23 0.05 0.05 -0.05 -0.04 1.22 1.23 3kk7B1 PRO 339 HA 0.05 0.09 0.42 -0.51 4.44 4.49 3kk7B1 PRO 339 HB2 0.06 0.09 -0.03 -0.04 2.28 2.36 3kk7B1 PRO 339 HB3 -0.08 0.01 0.08 -0.04 2.02 1.99 3kk7B1 PRO 339 HG2 0.10 0.19 0.12 -0.04 2.03 2.40 3kk7B1 PRO 339 HG3 0.02 0.02 0.09 -0.04 2.03 2.11 3kk7B1 PRO 339 HD2 0.15 0.12 0.01 -0.04 3.68 3.92 3kk7B1 PRO 339 HD3 0.08 0.05 0.13 -0.04 3.65 3.87 3kk7B1 TRP 340 H 0.36 0.10 -0.39 -0.55 7.97 7.50 3kk7B1 TRP 340 HA 0.12 0.26 0.52 -0.75 4.62 4.76 3kk7B1 TRP 340 HB2 0.07 0.08 -0.21 -0.04 3.23 3.12 3kk7B1 TRP 340 HB3 0.07 -0.02 0.03 -0.04 3.23 3.27 3kk7B1 TRP 340 HD1 0.02 -0.04 -0.13 -0.04 7.22 7.03 3kk7B1 TRP 340 HE1 0.04 0.68 -0.15 -0.04 10.20 10.72 3kk7B1 TRP 340 HE3 -0.04 0.09 -0.07 -0.04 7.59 7.53 3kk7B1 TRP 340 HZ2 0.01 0.06 -0.17 -0.04 7.44 7.30 3kk7B1 TRP 340 HZ3 -0.21 -0.03 -0.16 -0.04 7.13 6.70 3kk7B1 TRP 340 HH2 -0.08 -0.01 -0.42 -0.04 7.19 6.65 3kk7B1 LEU 341 H 0.32 0.62 -0.07 -0.55 8.37 8.69 3kk7B1 LEU 341 HA -0.68 0.00 0.26 -0.75 4.35 3.18 3kk7B1 LEU 341 HB2 0.08 0.01 0.04 -0.04 1.64 1.74 3kk7B1 LEU 341 HB3 0.03 0.08 0.07 -0.04 1.64 1.78 3kk7B1 LEU 341 HG -0.02 0.05 -0.32 -0.04 1.64 1.31 3kk7B1 LEU 341 HD13 -0.22 -0.01 -0.08 -0.04 0.93 0.57 3kk7B1 LEU 341 HD23 0.02 -0.00 -0.38 -0.04 0.89 0.49 3kk7B1 GLN 342 H -0.00 0.51 -0.26 -0.55 8.47 8.17 3kk7B1 GLN 342 HA -0.03 0.09 0.42 -0.75 4.36 4.09 3kk7B1 GLN 342 HB2 0.01 -0.06 0.12 -0.04 2.15 2.18 3kk7B1 GLN 342 HB3 0.02 0.08 0.07 -0.04 2.02 2.14 3kk7B1 GLN 342 HG2 0.03 0.13 0.07 -0.04 2.40 2.59 3kk7B1 GLN 342 HG3 0.02 -0.06 -0.11 -0.04 2.39 2.20 3kk7B1 GLN 342 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.86 3kk7B1 GLN 342 HE22 -0.00 -0.02 -0.03 -0.04 7.69 7.60 3kk7B1 SER 343 H -0.09 0.43 -0.42 -0.55 8.46 7.84 3kk7B1 SER 343 HA 0.02 0.01 0.61 -0.75 4.49 4.38 3kk7B1 SER 343 HB2 -0.00 -0.11 0.11 -0.04 3.95 3.90 3kk7B1 SER 343 HB3 0.17 0.19 0.16 -0.04 3.93 4.41 3kk7B1 LEU 344 H -0.29 0.48 -0.30 -0.55 8.37 7.71 3kk7B1 LEU 344 HA -0.04 0.04 0.40 -0.75 4.35 4.00 3kk7B1 LEU 344 HB2 -0.25 0.25 0.06 -0.04 1.64 1.66 3kk7B1 LEU 344 HB3 -0.11 -0.06 0.03 -0.04 1.64 1.45 3kk7B1 LEU 344 HG -0.99 0.13 -0.04 -0.04 1.64 0.71 3kk7B1 LEU 344 HD13 -0.72 -0.02 -0.04 -0.04 0.93 0.10 3kk7B1 LEU 344 HD23 -0.23 -0.01 -0.22 -0.04 0.89 0.39 3kk7B1 ASN 345 H -0.03 0.29 -0.62 -0.55 8.53 7.62 3kk7B1 ASN 345 HA 0.03 0.06 0.49 -0.75 4.76 4.59 3kk7B1 ASN 345 HB2 -0.00 0.08 0.06 -0.04 2.88 2.98 3kk7B1 ASN 345 HB3 0.01 -0.08 -0.02 -0.04 2.79 2.65 3kk7B1 ASN 345 HD21 0.02 -0.03 0.04 -0.04 7.03 7.02 3kk7B1 ASN 345 HD22 0.01 -0.03 0.05 -0.04 7.74 7.73 3kk7B1 ASP 346 H -0.03 0.31 -0.23 -0.55 8.40 7.91 3kk7B1 ASP 346 HA -0.06 0.11 0.71 -0.75 4.63 4.64 3kk7B1 ASP 346 HB2 -0.03 0.00 0.10 -0.04 2.71 2.74 3kk7B1 ASP 346 HB3 -0.05 0.14 0.20 -0.04 2.70 2.95 3kk7B1 PRO 347 HA -1.29 0.14 0.28 -0.51 4.44 3.06 3kk7B1 PRO 347 HB2 -0.19 -0.01 0.01 -0.04 2.28 2.05 3kk7B1 PRO 347 HB3 -0.19 0.08 0.11 -0.04 2.02 1.98 3kk7B1 PRO 347 HG2 -0.09 -0.02 0.06 -0.04 2.03 1.93 3kk7B1 PRO 347 HG3 -0.07 0.05 0.11 -0.04 2.03 2.08 3kk7B1 PRO 347 HD2 -0.08 -0.02 0.23 -0.04 3.68 3.76 3kk7B1 PRO 347 HD3 -0.07 0.43 0.35 -0.04 3.65 4.32 3kk7B1 LYS 348 H -0.15 0.05 -0.46 -0.55 8.42 7.31 3kk7B1 LYS 348 HA -0.08 0.10 0.50 -0.75 4.32 4.08 3kk7B1 LYS 348 HB2 -0.06 -0.02 0.01 -0.04 1.87 1.75 3kk7B1 LYS 348 HB3 -0.04 0.05 0.09 -0.04 1.79 1.85 3kk7B1 LYS 348 HG2 -0.03 0.01 0.03 -0.04 1.46 1.42 3kk7B1 LYS 348 HG3 -0.05 0.01 -0.00 -0.04 1.46 1.38 3kk7B1 LYS 348 HD2 -0.07 -0.05 0.01 -0.04 1.69 1.53 3kk7B1 LYS 348 HD3 -0.05 0.00 0.01 -0.04 1.68 1.61 3kk7B1 LYS 348 HE2 -0.03 -0.00 0.01 -0.04 2.99 2.93 3kk7B1 LYS 348 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.92 3kk7B1 THR 349 H -0.13 0.52 -0.22 -0.55 8.28 7.90 3kk7B1 THR 349 HA -0.02 0.17 0.80 -0.75 4.39 4.58 3kk7B1 THR 349 HB -0.01 -0.04 0.17 -0.04 4.32 4.40 3kk7B1 THR 349 HG23 -0.05 -0.03 -0.04 -0.04 1.22 1.06 3kk7B1 HIS 350 H -0.08 0.30 -0.30 -0.55 8.41 7.79 3kk7B1 HIS 350 HA 0.01 0.12 0.48 -0.75 4.63 4.49 3kk7B1 HIS 350 HB2 0.04 0.04 0.09 -0.04 3.26 3.39 3kk7B1 HIS 350 HB3 0.06 -0.08 0.17 -0.04 3.20 3.31 3kk7B1 HIS 350 HD2 -0.04 -0.10 -0.20 -0.04 6.97 6.58 3kk7B1 HIS 350 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 3kk7B1 THR 351 H 0.13 0.56 0.30 -0.55 8.28 8.72 3kk7B1 THR 351 HA 0.15 0.12 0.52 -0.75 4.39 4.43 3kk7B1 THR 351 HB -0.15 0.12 -0.21 -0.04 4.32 4.03 3kk7B1 THR 351 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.15 3kk7B1 ILE 353 HA 0.12 -0.17 0.09 -0.75 4.18 3.46 3kk7B1 ILE 353 HB 0.12 -0.07 -0.24 -0.04 1.89 1.66 3kk7B1 ILE 353 HG12 0.16 0.10 -0.25 -0.04 1.49 1.45 3kk7B1 ILE 353 HG13 0.12 -0.02 -0.47 -0.04 1.21 0.80 3kk7B1 ILE 353 HG23 0.13 -0.00 -0.87 -0.04 0.93 0.14 3kk7B1 ILE 353 HD13 0.06 -0.05 -0.39 -0.04 0.88 0.46 3kk7B1 ASP 354 H 0.17 0.50 0.25 -0.55 8.40 8.77 3kk7B1 ASP 354 HA 0.10 0.07 0.54 -0.75 4.63 4.59 3kk7B1 ASP 354 HB2 0.11 0.02 -0.57 -0.04 2.71 2.23 3kk7B1 ASP 354 HB3 0.25 -0.04 -0.21 -0.04 2.70 2.65 3kk7B1 LEU 355 H 0.09 0.11 0.03 -0.55 8.37 8.05 3kk7B1 LEU 355 HA 0.05 0.20 0.93 -0.75 4.35 4.78 3kk7B1 LEU 355 HB2 -0.04 -0.05 0.03 -0.04 1.64 1.53 3kk7B1 LEU 355 HB3 -0.10 0.14 0.10 -0.04 1.64 1.74 3kk7B1 LEU 355 HG -0.10 -0.14 -0.11 -0.04 1.64 1.26 3kk7B1 LEU 355 HD13 -0.37 -0.01 -0.08 -0.04 0.93 0.43 3kk7B1 LEU 355 HD23 -0.20 0.05 -0.11 -0.04 0.89 0.59 3kk7B1 GLN 356 H -0.09 0.58 0.14 -0.55 8.47 8.56 3kk7B1 GLN 356 HA 0.13 0.08 0.61 -0.75 4.36 4.42 3kk7B1 GLN 356 HB2 -0.14 0.00 -0.11 -0.04 2.15 1.87 3kk7B1 GLN 356 HB3 -0.10 0.01 -0.01 -0.04 2.02 1.87 3kk7B1 GLN 356 HG2 -0.92 -0.02 -0.19 -0.04 2.40 1.23 3kk7B1 GLN 356 HG3 -0.56 -0.02 -0.50 -0.04 2.39 1.27 3kk7B1 GLN 356 HE21 -0.27 -0.01 -0.13 -0.04 6.97 6.52 3kk7B1 GLN 356 HE22 -0.46 0.24 0.07 -0.04 7.69 7.50 3kk7B1 ASP 357 H 0.03 0.09 0.06 -0.55 8.40 8.03 3kk7B1 ASP 357 HA -0.06 0.15 0.47 -0.75 4.63 4.44 3kk7B1 ASP 357 HB2 -0.00 -0.06 0.11 -0.04 2.71 2.71 3kk7B1 ASP 357 HB3 -0.03 0.06 0.00 -0.04 2.70 2.69 3kk7B1 GLY 358 H -0.11 0.38 0.21 -0.55 8.43 8.37 3kk7B1 GLY 358 HA2 -0.08 -0.01 -0.30 -0.51 4.01 3.11 3kk7B1 GLY 358 HA3 -0.01 -0.02 0.30 -0.51 4.01 3.77 3kk7B1 GLY 359 H -0.08 0.44 -0.26 -0.55 8.43 7.98 3kk7B1 GLY 359 HA2 -0.03 0.02 0.41 -0.51 4.01 3.91 3kk7B1 GLY 359 HA3 -0.06 0.19 0.43 -0.51 4.01 4.06 3kk7B1 LEU 360 H -0.14 0.64 -0.06 -0.55 8.37 8.27 3kk7B1 LEU 360 HA -0.04 0.21 0.91 -0.75 4.35 4.68 3kk7B1 LEU 360 HB2 -0.49 0.03 -0.02 -0.04 1.64 1.11 3kk7B1 LEU 360 HB3 -0.52 -0.04 -0.11 -0.04 1.64 0.93 3kk7B1 LEU 360 HG -0.34 0.01 -0.15 -0.04 1.64 1.11 3kk7B1 LEU 360 HD13 -0.29 -0.03 -0.16 -0.04 0.93 0.41 3kk7B1 LEU 360 HD23 -0.28 0.01 -0.18 -0.04 0.89 0.40 3kk7B1 TYR 361 H 0.21 0.68 0.26 -0.55 8.29 8.89 3kk7B1 TYR 361 HA -0.06 0.13 0.92 -0.75 4.56 4.80 3kk7B1 TYR 361 HB2 0.24 0.03 0.02 -0.04 3.06 3.30 3kk7B1 TYR 361 HB3 0.27 0.08 -0.07 -0.04 2.98 3.22 3kk7B1 TYR 361 HD2 -0.07 -0.02 -0.24 -0.04 7.15 6.78 3kk7B1 TYR 361 HE2 -0.08 0.10 0.03 -0.04 6.85 6.86 3kk7B1 PRO 362 HA 0.02 0.19 0.65 -0.51 4.44 4.78 3kk7B1 PRO 362 HB2 -0.13 -0.13 -0.01 -0.04 2.28 1.97 3kk7B1 PRO 362 HB3 -1.17 0.12 0.10 -0.04 2.02 1.03 3kk7B1 PRO 362 HG2 -0.10 -0.09 0.06 -0.04 2.03 1.86 3kk7B1 PRO 362 HG3 -0.29 0.09 0.05 -0.04 2.03 1.84 3kk7B1 PRO 362 HD2 -0.29 0.12 0.23 -0.04 3.68 3.69 3kk7B1 PRO 362 HD3 -0.45 0.17 0.20 -0.04 3.65 3.53 3kk7B1 ILE 363 H -0.69 0.35 0.20 -0.55 8.25 7.55 3kk7B1 ILE 363 HA -0.10 0.08 0.26 -0.75 4.18 3.67 3kk7B1 ILE 363 HB -1.08 -0.00 0.05 -0.04 1.89 0.81 3kk7B1 ILE 363 HG12 -0.15 -0.03 -0.20 -0.04 1.49 1.06 3kk7B1 ILE 363 HG13 -0.26 0.19 -0.09 -0.04 1.21 1.02 3kk7B1 ILE 363 HG23 0.05 0.00 -0.14 -0.04 0.93 0.80 3kk7B1 ILE 363 HD13 0.06 0.03 -0.13 -0.04 0.88 0.80 3kk7B1 SER 364 H -0.64 0.08 -0.27 -0.55 8.46 7.08 3kk7B1 SER 364 HA 0.04 0.05 0.30 -0.75 4.49 4.12 3kk7B1 SER 364 HB2 0.18 0.02 0.00 -0.04 3.95 4.11 3kk7B1 SER 364 HB3 0.31 0.11 0.15 -0.04 3.93 4.46 3kk7B1 ASP 365 H 0.03 0.42 -0.43 -0.55 8.40 7.88 3kk7B1 ASP 365 HA -0.06 0.09 0.51 -0.75 4.63 4.42 3kk7B1 ASP 365 HB2 0.06 0.19 0.05 -0.04 2.71 2.98 3kk7B1 ASP 365 HB3 -0.26 -0.02 0.02 -0.04 2.70 2.40 3kk7B1 PHE 366 H 0.21 0.49 -0.38 -0.55 8.34 8.11 3kk7B1 PHE 366 HA 0.01 0.17 0.74 -0.75 4.62 4.79 3kk7B1 PHE 366 HB2 -0.06 0.10 0.00 -0.04 3.15 3.15 3kk7B1 PHE 366 HB3 -0.03 -0.05 0.04 -0.04 3.06 2.98 3kk7B1 PHE 366 HD2 -0.03 0.04 -0.13 -0.04 7.28 7.12 3kk7B1 PHE 366 HE2 0.02 -0.02 -0.16 -0.04 7.38 7.18 3kk7B1 PHE 366 HZ -0.17 0.01 -0.17 -0.04 7.32 6.95 3kk7B1 ILE 367 H 0.10 0.36 -0.23 -0.55 8.25 7.93 3kk7B1 ILE 367 HA 0.17 0.19 0.78 -0.75 4.18 4.57 3kk7B1 ILE 367 HB 0.20 -0.18 0.03 -0.04 1.89 1.90 3kk7B1 ILE 367 HG12 0.14 0.09 -0.05 -0.04 1.49 1.63 3kk7B1 ILE 367 HG13 0.14 0.02 -0.18 -0.04 1.21 1.16 3kk7B1 ILE 367 HG23 0.32 0.02 -0.28 -0.04 0.93 0.95 3kk7B1 ILE 367 HD13 0.19 -0.02 -0.24 -0.04 0.88 0.77 3kk7B1 LEU 368 H 0.13 0.12 0.06 -0.55 8.37 8.13 3kk7B1 LEU 368 HA 0.02 0.24 0.61 -0.75 4.35 4.47 3kk7B1 LEU 368 HB2 0.14 -0.04 -0.05 -0.04 1.64 1.65 3kk7B1 LEU 368 HB3 0.08 0.00 -0.05 -0.04 1.64 1.63 3kk7B1 LEU 368 HG 0.09 0.05 -0.28 -0.04 1.64 1.46 3kk7B1 LEU 368 HD13 0.15 -0.01 -0.13 -0.04 0.93 0.91 3kk7B1 LEU 368 HD23 -0.11 0.04 -0.14 -0.04 0.89 0.64 3kk7B1 GLU 369 H 0.06 0.04 -0.07 -0.55 8.60 8.08 3kk7B1 GLU 369 HA -0.13 0.20 0.26 -0.75 4.29 3.87 3kk7B1 GLU 369 HB2 -0.25 0.01 0.13 -0.04 2.09 1.94 3kk7B1 GLU 369 HB3 -0.66 -0.22 0.09 -0.04 1.99 1.16 3kk7B1 GLU 369 HG2 -0.50 0.03 -0.04 -0.04 2.34 1.79 3kk7B1 GLU 369 HG3 -0.06 0.05 -0.20 -0.04 2.34 2.09 3kk7B1 GLU 370 H -0.27 0.83 0.47 -0.55 8.60 9.09 3kk7B1 GLU 370 HA -0.00 0.12 0.39 -0.75 4.29 4.05 3kk7B1 GLU 370 HB2 -0.28 0.08 0.24 -0.04 2.09 2.08 3kk7B1 GLU 370 HB3 -0.45 -0.06 0.13 -0.04 1.99 1.57 3kk7B1 GLU 370 HG2 0.12 0.03 0.03 -0.04 2.34 2.47 3kk7B1 GLU 370 HG3 0.22 -0.05 -0.10 -0.04 2.34 2.36 3kk7B1 ASN 371 H -0.17 0.09 -0.03 -0.55 8.53 7.88 3kk7B1 ASN 371 HA -0.03 0.11 0.42 -0.75 4.76 4.51 3kk7B1 ASN 371 HB2 0.08 0.03 -0.01 -0.04 2.88 2.93 3kk7B1 ASN 371 HB3 -0.57 0.05 0.02 -0.04 2.79 2.25 3kk7B1 ASN 371 HD21 -0.03 0.56 0.19 -0.04 7.03 7.72 3kk7B1 ASN 371 HD22 0.13 -0.07 0.01 -0.04 7.74 7.76 3kk7B1 PHE 372 H 0.03 0.04 -0.20 -0.55 8.34 7.65 3kk7B1 PHE 372 HA 0.07 0.10 0.49 -0.75 4.62 4.52 3kk7B1 PHE 372 HB2 0.01 0.03 0.07 -0.04 3.15 3.22 3kk7B1 PHE 372 HB3 -0.01 0.07 -0.01 -0.04 3.06 3.07 3kk7B1 PHE 372 HD2 -0.10 -0.06 -0.08 -0.04 7.28 7.00 3kk7B1 PHE 372 HE2 -0.67 0.00 -0.05 -0.04 7.38 6.62 3kk7B1 PHE 372 HZ -0.22 0.17 -0.09 -0.04 7.32 7.14 3kk7B1 LYS 373 H 0.20 0.59 -0.21 -0.55 8.42 8.45 3kk7B1 LYS 373 HA 0.24 -0.02 0.40 -0.75 4.32 4.18 3kk7B1 LYS 373 HB2 0.16 0.16 0.15 -0.04 1.87 2.30 3kk7B1 LYS 373 HB3 0.19 -0.06 -0.03 -0.04 1.79 1.84 3kk7B1 LYS 373 HG2 0.12 0.15 0.08 -0.04 1.46 1.76 3kk7B1 LYS 373 HG3 0.13 -0.05 -0.11 -0.04 1.46 1.39 3kk7B1 LYS 373 HD2 0.05 0.05 -0.33 -0.04 1.69 1.41 3kk7B1 LYS 373 HD3 0.07 -0.09 -0.15 -0.04 1.68 1.47 3kk7B1 LYS 373 HE2 0.08 -0.11 -0.03 -0.04 2.99 2.89 3kk7B1 LYS 373 HE3 0.07 0.09 -0.01 -0.04 2.99 3.10 3kk7B1 GLN 374 H 0.27 0.49 -0.11 -0.55 8.47 8.58 3kk7B1 GLN 374 HA 0.25 0.02 0.41 -0.75 4.36 4.30 3kk7B1 GLN 374 HB2 0.49 0.02 0.12 -0.04 2.15 2.75 3kk7B1 GLN 374 HB3 0.26 -0.04 0.04 -0.04 2.02 2.24 3kk7B1 GLN 374 HG2 0.24 -0.04 0.02 -0.04 2.40 2.58 3kk7B1 GLN 374 HG3 0.36 0.18 0.08 -0.04 2.39 2.98 3kk7B1 GLN 374 HE21 0.19 -0.01 0.02 -0.04 6.97 7.13 3kk7B1 GLN 374 HE22 0.30 0.02 0.01 -0.04 7.69 7.98 3kk7B1 ARG 375 H 0.29 0.50 -0.27 -0.55 8.46 8.43 3kk7B1 ARG 375 HA 0.19 -0.01 0.33 -0.75 4.34 4.10 3kk7B1 ARG 375 HB2 0.22 -0.01 0.09 -0.04 1.90 2.16 3kk7B1 ARG 375 HB3 0.18 0.04 0.14 -0.04 1.80 2.13 3kk7B1 ARG 375 HG2 0.08 0.06 -0.15 -0.04 1.67 1.62 3kk7B1 ARG 375 HG3 0.11 -0.06 0.03 -0.04 1.67 1.71 3kk7B1 ARG 375 HD2 0.06 -0.02 0.00 -0.04 3.22 3.22 3kk7B1 ARG 375 HD3 0.04 0.02 0.02 -0.04 3.22 3.26 3kk7B1 TYR 376 H 0.30 0.64 -0.07 -0.55 8.29 8.61 3kk7B1 TYR 376 HA 0.11 0.05 0.45 -0.75 4.56 4.42 3kk7B1 TYR 376 HB2 0.09 0.01 0.07 -0.04 3.06 3.19 3kk7B1 TYR 376 HB3 0.15 0.14 0.19 -0.04 2.98 3.42 3kk7B1 TYR 376 HD2 0.12 0.07 -0.00 -0.04 7.15 7.30 3kk7B1 TYR 376 HE2 -0.07 0.08 0.07 -0.04 6.85 6.89 3kk7B1 ASN 377 H 0.35 0.56 -0.05 -0.55 8.53 8.85 3kk7B1 ASN 377 HA 0.12 -0.03 0.38 -0.75 4.76 4.48 3kk7B1 ASN 377 HB2 0.23 0.08 0.18 -0.04 2.88 3.33 3kk7B1 ASN 377 HB3 0.20 -0.04 0.06 -0.04 2.79 2.97 3kk7B1 ASN 377 HD21 0.28 -0.05 -0.07 -0.04 7.03 7.16 3kk7B1 ASN 377 HD22 0.24 -0.02 -0.04 -0.04 7.74 7.88 3kk7B1 ASP 378 H 0.16 0.61 -0.12 -0.55 8.40 8.51 3kk7B1 ASP 378 HA 0.26 0.05 0.40 -0.75 4.63 4.59 3kk7B1 ASP 378 HB2 0.17 0.09 0.07 -0.04 2.71 3.00 3kk7B1 ASP 378 HB3 0.27 -0.09 0.03 -0.04 2.70 2.87 3kk7B1 THR 379 H 0.08 0.62 -0.06 -0.55 8.28 8.38 3kk7B1 THR 379 HA 0.10 0.20 0.82 -0.75 4.39 4.76 3kk7B1 THR 379 HB 0.03 0.02 0.14 -0.04 4.32 4.47 3kk7B1 THR 379 HG23 0.08 0.02 0.07 -0.04 1.22 1.35 3kk7B1 HIS 380 H -0.02 0.47 -0.17 -0.55 8.41 8.14 3kk7B1 HIS 380 HA -0.06 -0.03 0.22 -0.75 4.63 4.01 3kk7B1 HIS 380 HB2 -0.44 -0.02 0.12 -0.04 3.26 2.89 3kk7B1 HIS 380 HB3 -0.13 0.22 0.25 -0.04 3.20 3.50 3kk7B1 HIS 380 HD2 0.13 0.31 0.20 -0.04 6.97 7.57 3kk7B1 HIS 380 HE1 0.24 -0.07 0.09 -0.04 7.75 7.97 3kk7B1 ASP 382 HA -0.06 0.10 0.20 -0.75 4.63 4.12 3kk7B1 ASP 382 HB2 -0.27 -0.09 0.13 -0.04 2.71 2.43 3kk7B1 ASP 382 HB3 -0.13 -0.06 0.19 -0.04 2.70 2.67 3kk7B1 PHE 383 H -0.03 0.70 0.35 -0.55 8.34 8.82 3kk7B1 PHE 383 HA 0.02 0.08 0.89 -0.75 4.62 4.86 3kk7B1 PHE 383 HB2 0.03 0.02 0.12 -0.04 3.15 3.27 3kk7B1 PHE 383 HB3 0.02 -0.07 0.05 -0.04 3.06 3.02 3kk7B1 PHE 383 HD2 0.01 0.02 0.04 -0.04 7.28 7.31 3kk7B1 PHE 383 HE2 -0.01 -0.05 -0.04 -0.04 7.38 7.25 3kk7B1 PHE 383 HZ -0.01 -0.07 -0.04 -0.04 7.32 7.16 3kk7B1 GLN 384 H 0.15 0.47 0.06 -0.55 8.47 8.60 3kk7B1 GLN 384 HA 0.14 0.18 0.85 -0.75 4.36 4.77 3kk7B1 GLN 384 HB2 0.13 0.03 -0.15 -0.04 2.15 2.11 3kk7B1 GLN 384 HB3 0.11 -0.07 -0.04 -0.04 2.02 1.98 3kk7B1 GLN 384 HG2 0.17 -0.05 -0.39 -0.04 2.40 2.09 3kk7B1 GLN 384 HG3 0.12 -0.08 -0.12 -0.04 2.39 2.27 3kk7B1 GLN 384 HE21 0.05 0.01 -0.53 -0.04 6.97 6.46 3kk7B1 GLN 384 HE22 0.07 -0.06 -0.31 -0.04 7.69 7.35 3kk7B1 TYR 385 H 0.15 0.15 -0.01 -0.55 8.29 8.03 3kk7B1 TYR 385 HA 0.03 0.17 0.50 -0.75 4.56 4.51 3kk7B1 TYR 385 HB2 0.02 0.14 -0.33 -0.04 3.06 2.84 3kk7B1 TYR 385 HB3 0.02 -0.06 0.08 -0.04 2.98 2.97 3kk7B1 TYR 385 HD2 0.01 0.05 0.04 -0.04 7.15 7.21 3kk7B1 TYR 385 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 3kk7B1 GLN 386 H -0.05 0.20 0.04 -0.55 8.47 8.11 3kk7B1 GLN 386 HA 0.00 0.07 0.78 -0.75 4.36 4.46 3kk7B1 GLN 386 HB2 0.01 0.02 0.09 -0.04 2.15 2.23 3kk7B1 GLN 386 HB3 -0.02 0.02 0.12 -0.04 2.02 2.10 3kk7B1 GLN 386 HG2 -0.02 0.01 -0.30 -0.04 2.40 2.05 3kk7B1 GLN 386 HG3 -0.00 -0.15 0.02 -0.04 2.39 2.22 3kk7B1 GLN 386 HE21 0.00 -0.04 -0.11 -0.04 6.97 6.79 3kk7B1 GLN 386 HE22 0.02 -0.06 -0.02 -0.04 7.69 7.58 3kk7B1 GLU 387 H -0.02 0.14 0.15 -0.55 8.60 8.32 3kk7B1 GLU 387 HA -0.22 0.00 0.32 -0.75 4.29 3.64 3kk7B1 GLU 387 HB2 0.04 0.00 0.15 -0.04 2.09 2.24 3kk7B1 GLU 387 HB3 0.01 0.00 -0.06 -0.04 1.99 1.90 3kk7B1 GLU 387 HG2 0.20 0.00 0.00 -0.04 2.34 2.50 3kk7B1 GLU 387 HG3 0.10 0.00 0.00 -0.04 2.34 2.40 3kk7B1 SER 388 H 0.00 0.18 -0.02 -0.55 8.46 8.07 3kk7B1 SER 388 HA 0.01 0.12 0.87 -0.75 4.49 4.73 3kk7B1 SER 388 HB2 0.08 0.10 -0.11 -0.04 3.95 3.97 3kk7B1 SER 388 HB3 0.07 -0.01 0.03 -0.04 3.93 3.99 3kk7B1 LEU 389 H 0.07 0.03 -0.00 -0.55 8.37 7.92 3kk7B1 LEU 389 HA 0.04 0.24 0.45 -0.75 4.35 4.33 3kk7B1 LEU 389 HB2 0.20 -0.08 -0.19 -0.04 1.64 1.53 3kk7B1 LEU 389 HB3 0.17 0.07 -0.01 -0.04 1.64 1.82 3kk7B1 LEU 389 HG 0.06 -0.20 -0.33 -0.04 1.64 1.13 3kk7B1 LEU 389 HD13 0.14 0.04 -0.19 -0.04 0.93 0.88 3kk7B1 LEU 389 HD23 0.01 0.01 -0.27 -0.04 0.89 0.60 3kk7B1 GLU 390 H -0.05 0.56 0.34 -0.55 8.60 8.90 3kk7B1 GLU 390 HA -0.34 0.10 0.85 -0.75 4.29 4.15 3kk7B1 GLU 390 HB2 -0.14 0.08 -0.06 -0.04 2.09 1.92 3kk7B1 GLU 390 HB3 -0.27 -0.07 0.04 -0.04 1.99 1.66 3kk7B1 GLU 390 HG2 -0.04 -0.05 -0.07 -0.04 2.34 2.13 3kk7B1 GLU 390 HG3 -0.02 0.21 -0.43 -0.04 2.34 2.06 3kk7B1 GLU 391 H -1.01 0.07 0.09 -0.55 8.60 7.20 3kk7B1 GLU 391 HA -2.28 0.11 0.44 -0.75 4.29 1.81 3kk7B1 GLU 391 HB2 -1.05 -0.05 0.11 -0.04 2.09 1.07 3kk7B1 GLU 391 HB3 -0.48 -0.07 0.14 -0.04 1.99 1.54 3kk7B1 GLU 391 HG2 -0.24 0.15 -0.22 -0.04 2.34 1.99 3kk7B1 GLU 391 HG3 -0.46 0.10 0.05 -0.04 2.34 1.98 3kk7B1 PRO 392 HA -0.31 0.22 0.52 -0.51 4.44 4.36 3kk7B1 PRO 392 HB2 -0.43 0.00 -0.02 -0.04 2.28 1.79 3kk7B1 PRO 392 HB3 -0.65 -0.02 0.15 -0.04 2.02 1.46 3kk7B1 PRO 392 HG2 -0.97 -0.00 -0.25 -0.04 2.03 0.77 3kk7B1 PRO 392 HG3 -0.80 -0.13 0.08 -0.04 2.03 1.13 3kk7B1 PRO 392 HD2 -0.42 0.23 0.23 -0.04 3.68 3.69 3kk7B1 PRO 392 HD3 -0.55 0.19 0.29 -0.04 3.65 3.54 3kk7B1 TYR 393 H -0.33 0.47 0.37 -0.55 8.29 8.26 3kk7B1 TYR 393 HA -0.09 0.10 0.51 -0.75 4.56 4.33 3kk7B1 TYR 393 HB2 -0.09 0.07 0.03 -0.04 3.06 3.03 3kk7B1 TYR 393 HB3 -0.12 0.09 -0.08 -0.04 2.98 2.82 3kk7B1 TYR 393 HD2 -0.13 0.17 -0.40 -0.04 7.15 6.74 3kk7B1 TYR 393 HE2 -0.09 -0.02 -0.13 -0.04 6.85 6.58 3kk7B1 ILE 394 H 0.05 0.75 0.34 -0.55 8.25 8.84 3kk7B1 ILE 394 HA -0.21 0.26 1.01 -0.75 4.18 4.49 3kk7B1 ILE 394 HB -0.11 0.02 0.13 -0.04 1.89 1.89 3kk7B1 ILE 394 HG12 -0.40 -0.03 -0.11 -0.04 1.49 0.91 3kk7B1 ILE 394 HG13 -0.27 0.00 -0.16 -0.04 1.21 0.74 3kk7B1 ILE 394 HG23 -0.19 -0.03 -0.24 -0.04 0.93 0.42 3kk7B1 ILE 394 HD13 -0.67 0.01 -0.09 -0.04 0.88 0.08 3kk7B1 GLU 395 H -0.09 0.63 0.32 -0.55 8.60 8.91 3kk7B1 GLU 395 HA 0.05 0.26 0.96 -0.75 4.29 4.80 3kk7B1 GLU 395 HB2 0.08 -0.02 -0.10 -0.04 2.09 2.01 3kk7B1 GLU 395 HB3 0.25 0.00 -0.09 -0.04 1.99 2.11 3kk7B1 GLU 395 HG2 -0.04 0.11 0.11 -0.04 2.34 2.47 3kk7B1 GLU 395 HG3 0.00 -0.03 -0.17 -0.04 2.34 2.10 3kk7B1 ILE 396 H 0.01 0.66 0.40 -0.55 8.25 8.77 3kk7B1 ILE 396 HA -0.02 0.21 0.92 -0.75 4.18 4.53 3kk7B1 ILE 396 HB -0.05 -0.08 0.23 -0.04 1.89 1.94 3kk7B1 ILE 396 HG12 -0.06 0.00 -0.09 -0.04 1.49 1.29 3kk7B1 ILE 396 HG13 -0.06 -0.05 -0.22 -0.04 1.21 0.84 3kk7B1 ILE 396 HG23 -0.11 -0.01 -0.17 -0.04 0.93 0.60 3kk7B1 ILE 396 HD13 -0.07 0.01 -0.11 -0.04 0.88 0.66 3kk7B1 ILE 397 H 0.04 0.65 0.26 -0.55 8.25 8.65 3kk7B1 ILE 397 HA 0.18 0.16 0.81 -0.75 4.18 4.58 3kk7B1 ILE 397 HB 0.02 0.19 0.06 -0.04 1.89 2.11 3kk7B1 ILE 397 HG12 0.01 0.04 -0.16 -0.04 1.49 1.33 3kk7B1 ILE 397 HG13 0.03 0.05 -0.28 -0.04 1.21 0.97 3kk7B1 ILE 397 HG23 0.04 -0.04 -0.36 -0.04 0.93 0.54 3kk7B1 ILE 397 HD13 0.00 -0.02 -0.34 -0.04 0.88 0.48 3kk7B1 LYS 398 H -0.01 0.65 0.24 -0.55 8.42 8.74 3kk7B1 LYS 398 HA 0.12 0.36 0.79 -0.75 4.32 4.83 3kk7B1 LYS 398 HB2 -0.23 0.08 0.08 -0.04 1.87 1.75 3kk7B1 LYS 398 HB3 -0.16 -0.04 0.06 -0.04 1.79 1.62 3kk7B1 LYS 398 HG2 0.01 0.03 -0.11 -0.04 1.46 1.35 3kk7B1 LYS 398 HG3 -0.13 -0.07 -0.09 -0.04 1.46 1.14 3kk7B1 LYS 398 HD2 -0.45 0.13 -0.00 -0.04 1.69 1.32 3kk7B1 LYS 398 HD3 -0.61 -0.09 -0.06 -0.04 1.68 0.88 3kk7B1 LYS 398 HE2 -0.21 0.05 -0.08 -0.04 2.99 2.71 3kk7B1 LYS 398 HE3 -0.74 -0.12 0.07 -0.04 2.99 2.17 3kk7B1 TYR 400 HA -0.27 0.03 0.29 -0.75 4.56 3.85 3kk7B1 TYR 400 HB2 0.04 -0.03 0.01 -0.04 3.06 3.05 3kk7B1 TYR 400 HB3 0.01 -0.01 0.07 -0.04 2.98 3.00 3kk7B1 TYR 400 HD2 -0.27 0.01 -0.11 -0.04 7.15 6.73 3kk7B1 TYR 400 HE2 -0.11 -0.02 -0.16 -0.04 6.85 6.52 3kk7B1 ILE 401 H -0.54 0.55 0.30 -0.55 8.25 8.01 3kk7B1 ILE 401 HA -0.23 0.19 0.94 -0.75 4.18 4.32 3kk7B1 ILE 401 HB -0.23 -0.02 -0.01 -0.04 1.89 1.59 3kk7B1 ILE 401 HG12 -0.08 -0.09 -0.19 -0.04 1.49 1.09 3kk7B1 ILE 401 HG13 -0.06 0.00 -0.24 -0.04 1.21 0.87 3kk7B1 ILE 401 HG23 -0.12 -0.00 -0.15 -0.04 0.93 0.61 3kk7B1 ILE 401 HD13 -0.03 0.04 -0.11 -0.04 0.88 0.74 3kk7B1 ARG 402 H -0.69 0.32 0.28 -0.55 8.46 7.81 3kk7B1 ARG 402 HA -0.52 0.11 0.51 -0.75 4.34 3.68 3kk7B1 ARG 402 HB2 -0.12 -0.06 0.15 -0.04 1.90 1.84 3kk7B1 ARG 402 HB3 -0.19 0.16 -0.12 -0.04 1.80 1.62 3kk7B1 ARG 402 HG2 -0.17 -0.04 -0.24 -0.04 1.67 1.18 3kk7B1 ARG 402 HG3 -0.16 -0.05 -0.34 -0.04 1.67 1.07 3kk7B1 ARG 402 HD2 -0.06 0.11 -0.02 -0.04 3.22 3.21 3kk7B1 ARG 402 HD3 -0.07 0.01 -0.05 -0.04 3.22 3.08 3kk7B1 LYS 403 H -0.02 0.15 0.13 -0.55 8.42 8.13 3kk7B1 LYS 403 HA 0.00 0.26 0.90 -0.75 4.32 4.73 3kk7B1 LYS 403 HB2 0.04 -0.02 0.01 -0.04 1.87 1.87 3kk7B1 LYS 403 HB3 0.03 0.02 -0.09 -0.04 1.79 1.71 3kk7B1 LYS 403 HG2 0.10 0.04 -0.33 -0.04 1.46 1.23 3kk7B1 LYS 403 HG3 0.22 -0.05 -0.18 -0.04 1.46 1.42 3kk7B1 LYS 403 HD2 0.04 -0.03 -0.05 -0.04 1.69 1.62 3kk7B1 LYS 403 HD3 0.03 0.07 -0.05 -0.04 1.68 1.69 3kk7B1 LYS 403 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 3kk7B1 LYS 403 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.89 3kk7B1 SER 404 H -0.00 0.52 0.15 -0.55 8.46 8.58 3kk7B1 SER 404 HA -0.02 0.16 0.75 -0.75 4.49 4.63 3kk7B1 SER 404 HB2 -0.00 -0.05 0.13 -0.04 3.95 3.98 3kk7B1 SER 404 HB3 -0.01 0.17 0.09 -0.04 3.93 4.13 3kk7B1 ASN 405 H -0.00 0.15 0.13 -0.55 8.53 8.26 3kk7B1 ASN 405 HA 0.00 0.13 0.30 -0.75 4.76 4.44 3kk7B1 ASN 405 HB2 0.00 0.06 0.07 -0.04 2.88 2.97 3kk7B1 ASN 405 HB3 -0.00 0.04 0.13 -0.04 2.79 2.92 3kk7B1 ASN 405 HD21 0.00 0.00 0.03 -0.04 7.03 7.02 3kk7B1 ASN 405 HD22 -0.00 0.04 0.05 -0.04 7.74 7.79 3kk7B1 SER 406 H 0.00 -0.01 -0.34 -0.55 8.46 7.56 3kk7B1 SER 406 HA 0.01 0.21 0.69 -0.75 4.49 4.64 3kk7B1 SER 406 HB2 0.01 0.06 0.13 -0.04 3.95 4.10 3kk7B1 SER 406 HB3 0.01 -0.04 0.05 -0.04 3.93 3.90 3kk7B1 GLY 407 H 0.01 0.69 -0.28 -0.55 8.43 8.31 3kk7B1 GLY 407 HA2 0.02 0.04 0.23 -0.51 4.01 3.79 3kk7B1 GLY 407 HA3 0.01 0.11 0.47 -0.51 4.01 4.10 3kk7B1 GLU 408 H 0.01 -0.06 -0.30 -0.55 8.60 7.71 3kk7B1 GLU 408 HA 0.03 0.13 0.49 -0.75 4.29 4.18 3kk7B1 GLU 408 HB2 0.02 0.00 -0.00 -0.04 2.09 2.07 3kk7B1 GLU 408 HB3 0.02 -0.15 0.07 -0.04 1.99 1.89 3kk7B1 GLU 408 HG2 0.05 0.22 -0.20 -0.04 2.34 2.37 3kk7B1 GLU 408 HG3 0.05 0.03 0.01 -0.04 2.34 2.39 3kk7B1 LYS 409 H 0.06 0.17 0.22 -0.55 8.42 8.31 3kk7B1 LYS 409 HA 0.08 0.06 0.58 -0.75 4.32 4.28 3kk7B1 LYS 409 HB2 0.13 -0.02 0.13 -0.04 1.87 2.06 3kk7B1 LYS 409 HB3 -0.12 0.06 -0.02 -0.04 1.79 1.67 3kk7B1 LYS 409 HG2 0.05 -0.01 -0.01 -0.04 1.46 1.45 3kk7B1 LYS 409 HG3 0.03 0.04 0.09 -0.04 1.46 1.58 3kk7B1 LYS 409 HD2 0.03 -0.01 0.01 -0.04 1.69 1.67 3kk7B1 LYS 409 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.62 3kk7B1 LYS 409 HE2 -0.41 -0.00 -0.04 -0.04 2.99 2.50 3kk7B1 LYS 409 HE3 -0.11 -0.01 -0.01 -0.04 2.99 2.82 3kk7B1 LEU 410 H -0.22 0.60 0.39 -0.55 8.37 8.59 3kk7B1 LEU 410 HA -0.05 0.17 0.80 -0.75 4.35 4.51 3kk7B1 LEU 410 HB2 -0.18 0.00 0.04 -0.04 1.64 1.46 3kk7B1 LEU 410 HB3 -0.07 -0.02 -0.10 -0.04 1.64 1.41 3kk7B1 LEU 410 HG -0.05 0.13 -0.17 -0.04 1.64 1.51 3kk7B1 LEU 410 HD13 -0.05 -0.03 -0.15 -0.04 0.93 0.65 3kk7B1 LEU 410 HD23 0.00 0.00 -0.11 -0.04 0.89 0.75 3kk7B1 TYR 411 H 0.12 0.31 0.08 -0.55 8.29 8.25 3kk7B1 TYR 411 HA 0.01 0.09 1.02 -0.75 4.56 4.93 3kk7B1 TYR 411 HB2 0.04 0.03 -0.05 -0.04 3.06 3.04 3kk7B1 TYR 411 HB3 0.05 0.11 0.08 -0.04 2.98 3.19 3kk7B1 TYR 411 HD2 0.07 0.07 -0.14 -0.04 7.15 7.10 3kk7B1 TYR 411 HE2 0.07 0.03 -0.16 -0.04 6.85 6.75 3kk7B1 ASP 412 H 0.14 0.17 0.17 -0.55 8.40 8.33 3kk7B1 ASP 412 HA 0.08 0.11 0.72 -0.75 4.63 4.79 3kk7B1 ASP 412 HB2 0.03 -0.03 -0.01 -0.04 2.71 2.67 3kk7B1 ASP 412 HB3 0.07 0.03 -0.06 -0.04 2.70 2.69 3kk7B1 ILE 413 H 0.07 0.15 0.13 -0.55 8.25 8.05 3kk7B1 ILE 413 HA 0.14 0.32 0.91 -0.75 4.18 4.79 3kk7B1 ILE 413 HB 0.02 -0.07 0.11 -0.04 1.89 1.91 3kk7B1 ILE 413 HG12 0.37 0.07 -0.12 -0.04 1.49 1.78 3kk7B1 ILE 413 HG13 0.17 -0.09 -0.30 -0.04 1.21 0.95 3kk7B1 ILE 413 HG23 -0.06 0.01 -0.22 -0.04 0.93 0.62 3kk7B1 ILE 413 HD13 0.06 0.02 -0.01 -0.04 0.88 0.91 3kk7B1 VAL 414 H 0.07 0.75 0.28 -0.55 8.24 8.79 3kk7B1 VAL 414 HA 0.03 0.23 1.03 -0.75 4.13 4.67 3kk7B1 VAL 414 HB 0.04 0.18 -0.08 -0.04 2.12 2.22 3kk7B1 VAL 414 HG13 0.06 -0.05 -0.26 -0.04 0.97 0.68 3kk7B1 VAL 414 HG23 0.04 -0.02 -0.18 -0.04 0.95 0.75 3kk7B1 PRO 415 HA -0.10 0.21 0.83 -0.51 4.44 4.87 3kk7B1 PRO 415 HB2 -0.21 0.01 -0.07 -0.04 2.28 1.97 3kk7B1 PRO 415 HB3 -0.07 0.00 0.03 -0.04 2.02 1.94 3kk7B1 PRO 415 HG2 0.15 0.01 0.12 -0.04 2.03 2.27 3kk7B1 PRO 415 HG3 0.08 0.03 0.09 -0.04 2.03 2.18 3kk7B1 PRO 415 HD2 0.08 0.32 0.38 -0.04 3.68 4.42 3kk7B1 PRO 415 HD3 0.03 0.13 0.24 -0.04 3.65 4.02 3kk7B1 VAL 416 H -0.23 0.39 0.24 -0.55 8.24 8.09 3kk7B1 VAL 416 HA -0.45 0.22 0.98 -0.75 4.13 4.12 3kk7B1 VAL 416 HB -0.13 -0.01 0.09 -0.04 2.12 2.02 3kk7B1 VAL 416 HG13 -0.13 -0.00 -0.42 -0.04 0.97 0.37 3kk7B1 VAL 416 HG23 -0.08 0.00 -0.33 -0.04 0.95 0.50 3kk7B1 LEU 417 H -0.68 0.53 0.26 -0.55 8.37 7.93 3kk7B1 LEU 417 HA -0.34 0.14 0.72 -0.75 4.35 4.12 3kk7B1 LEU 417 HB2 -0.39 -0.01 0.06 -0.04 1.64 1.26 3kk7B1 LEU 417 HB3 -0.22 -0.02 0.21 -0.04 1.64 1.57 3kk7B1 LEU 417 HG 0.01 -0.04 -0.32 -0.04 1.64 1.25 3kk7B1 LEU 417 HD13 0.03 0.03 -0.09 -0.04 0.93 0.86 3kk7B1 LEU 417 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 3kk7B1 ASN 418 H -0.44 0.92 0.49 -0.55 8.53 8.96 3kk7B1 ASN 418 HA -0.23 0.29 0.87 -0.75 4.76 4.93 3kk7B1 ASN 418 HB2 -1.47 0.03 0.21 -0.04 2.88 1.61 3kk7B1 ASN 418 HB3 -0.59 0.04 -0.04 -0.04 2.79 2.16 3kk7B1 ASN 418 HD21 -0.20 -0.06 -0.16 -0.04 7.03 6.57 3kk7B1 ASN 418 HD22 -0.42 0.11 -0.18 -0.04 7.74 7.20 3kk7B1 THR 419 H -0.04 0.51 0.22 -0.55 8.28 8.42 3kk7B1 THR 419 HA 0.20 0.13 0.44 -0.75 4.39 4.40 3kk7B1 THR 419 HB 0.23 -0.04 0.21 -0.04 4.32 4.68 3kk7B1 THR 419 HG23 0.06 0.07 -0.02 -0.04 1.22 1.29 3kk7B1 ARG 420 H 0.16 0.11 0.20 -0.55 8.46 8.38 3kk7B1 ARG 420 HA -0.14 0.43 0.49 -0.75 4.34 4.37 3kk7B1 ARG 420 HB2 0.18 -0.07 0.14 -0.04 1.90 2.11 3kk7B1 ARG 420 HB3 0.11 0.01 0.11 -0.04 1.80 1.99 3kk7B1 ARG 420 HG2 -0.06 0.17 0.17 -0.04 1.67 1.91 3kk7B1 ARG 420 HG3 -0.00 -0.15 0.17 -0.04 1.67 1.65 3kk7B1 ARG 420 HD2 0.27 0.29 0.16 -0.04 3.22 3.90 3kk7B1 ARG 420 HD3 0.22 -0.01 0.12 -0.04 3.22 3.51 3kk7B1 GLN 421 H 0.12 -0.02 -0.33 -0.55 8.47 7.68 3kk7B1 GLN 421 HA 0.03 0.18 0.46 -0.75 4.36 4.28 3kk7B1 GLN 421 HB2 0.17 -0.10 0.02 -0.04 2.15 2.20 3kk7B1 GLN 421 HB3 0.08 0.04 0.08 -0.04 2.02 2.18 3kk7B1 GLN 421 HG2 -0.02 0.04 0.01 -0.04 2.40 2.38 3kk7B1 GLN 421 HG3 0.00 0.08 -0.06 -0.04 2.39 2.38 3kk7B1 GLN 421 HE21 0.34 0.03 -0.00 -0.04 6.97 7.29 3kk7B1 GLN 421 HE22 0.10 0.16 -0.02 -0.04 7.69 7.88 3kk7B1 GLY 422 H 0.01 0.42 -0.39 -0.55 8.43 7.92 3kk7B1 GLY 422 HA2 -0.02 0.10 0.19 -0.51 4.01 3.77 3kk7B1 GLY 422 HA3 0.02 0.13 0.62 -0.51 4.01 4.27 3kk7B1 ASP 423 H 0.09 -0.08 -0.09 -0.55 8.40 7.78 3kk7B1 ASP 423 HA 0.16 0.20 0.51 -0.75 4.63 4.75 3kk7B1 ASP 423 HB2 0.14 -0.08 -0.01 -0.04 2.71 2.72 3kk7B1 ASP 423 HB3 0.37 0.04 -0.10 -0.04 2.70 2.97 3kk7B1 LYS 424 H 0.12 0.66 0.35 -0.55 8.42 8.99 3kk7B1 LYS 424 HA -0.06 0.24 0.82 -0.75 4.32 4.56 3kk7B1 LYS 424 HB2 -0.00 -0.19 0.23 -0.04 1.87 1.86 3kk7B1 LYS 424 HB3 -0.05 0.02 -0.09 -0.04 1.79 1.63 3kk7B1 LYS 424 HG2 -0.00 0.12 -0.01 -0.04 1.46 1.53 3kk7B1 LYS 424 HG3 -0.02 0.00 -0.07 -0.04 1.46 1.33 3kk7B1 LYS 424 HD2 -0.08 -0.00 -0.15 -0.04 1.69 1.42 3kk7B1 LYS 424 HD3 -0.05 0.08 -0.22 -0.04 1.68 1.45 3kk7B1 LYS 424 HE2 0.00 -0.02 -0.08 -0.04 2.99 2.85 3kk7B1 LYS 424 HE3 -0.01 0.00 -0.09 -0.04 2.99 2.86 3kk7B1 LEU 425 H -0.07 0.92 0.24 -0.55 8.37 8.90 3kk7B1 LEU 425 HA 0.04 0.15 0.88 -0.75 4.35 4.67 3kk7B1 LEU 425 HB2 -0.00 -0.02 0.23 -0.04 1.64 1.81 3kk7B1 LEU 425 HB3 0.09 0.02 0.02 -0.04 1.64 1.73 3kk7B1 LEU 425 HG -0.03 0.06 -0.11 -0.04 1.64 1.52 3kk7B1 LEU 425 HD13 -0.04 -0.00 -0.09 -0.04 0.93 0.76 3kk7B1 LEU 425 HD23 -0.31 -0.01 -0.20 -0.04 0.89 0.34 3kk7B1 ILE 426 H 0.06 0.72 0.27 -0.55 8.25 8.75 3kk7B1 ILE 426 HA -0.09 0.07 0.52 -0.75 4.18 3.92 3kk7B1 ILE 426 HB 0.06 -0.09 0.10 -0.04 1.89 1.91 3kk7B1 ILE 426 HG12 -0.01 0.02 -0.12 -0.04 1.49 1.34 3kk7B1 ILE 426 HG13 0.01 0.03 -0.06 -0.04 1.21 1.14 3kk7B1 ILE 426 HG23 0.03 -0.00 -0.27 -0.04 0.93 0.65 3kk7B1 ILE 426 HD13 0.02 -0.00 -0.15 -0.04 0.88 0.70 3kk7B1 PHE 427 H -0.05 0.64 0.34 -0.55 8.34 8.71 3kk7B1 PHE 427 HA -0.06 0.19 0.76 -0.75 4.62 4.76 3kk7B1 PHE 427 HB2 -0.03 0.06 0.32 -0.04 3.15 3.46 3kk7B1 PHE 427 HB3 -0.04 -0.04 0.13 -0.04 3.06 3.08 3kk7B1 PHE 427 HD2 -0.04 -0.02 -0.24 -0.04 7.28 6.95 3kk7B1 PHE 427 HE2 0.00 -0.02 -0.08 -0.04 7.38 7.24 3kk7B1 PHE 427 HZ 0.05 -0.01 -0.05 -0.04 7.32 7.27 3kk7B1 SER 428 H 0.09 0.31 0.10 -0.55 8.46 8.42 3kk7B1 SER 428 HA 0.07 0.13 0.34 -0.75 4.49 4.27 3kk7B1 SER 428 HB2 0.05 -0.05 -0.11 -0.04 3.95 3.80 3kk7B1 SER 428 HB3 0.06 0.05 -0.11 -0.04 3.93 3.88 3kk7B1 ASN 429 H 0.04 0.19 0.04 -0.55 8.53 8.26 3kk7B1 ASN 429 HA 0.03 0.18 0.91 -0.75 4.76 5.13 3kk7B1 ASN 429 HB2 0.02 -0.10 0.21 -0.04 2.88 2.97 3kk7B1 ASN 429 HB3 0.02 0.02 0.09 -0.04 2.79 2.88 3kk7B1 ASN 429 HD21 0.04 0.27 0.07 -0.04 7.03 7.37 3kk7B1 ASN 429 HD22 0.04 -0.13 0.05 -0.04 7.74 7.66 3kk7B1 PRO 430 HA 0.02 0.11 0.30 -0.51 4.44 4.36 3kk7B1 PRO 430 HB2 0.02 0.05 -0.01 -0.04 2.28 2.30 3kk7B1 PRO 430 HB3 0.02 0.09 0.10 -0.04 2.02 2.19 3kk7B1 PRO 430 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 3kk7B1 PRO 430 HG3 0.02 0.12 0.07 -0.04 2.03 2.21 3kk7B1 PRO 430 HD2 0.02 0.12 0.28 -0.04 3.68 4.06 3kk7B1 PRO 430 HD3 0.03 0.17 0.03 -0.04 3.65 3.83 3kk7B1 ASP 431 H 0.01 0.13 -0.30 -0.55 8.40 7.69 3kk7B1 ASP 431 HA 0.00 0.00 0.46 -0.75 4.63 4.34 3kk7B1 ASP 431 HB2 0.01 0.00 0.01 -0.04 2.71 2.69 3kk7B1 ASP 431 HB3 0.01 0.00 0.11 -0.04 2.70 2.77 3kk7B1 ALA 432 H 0.01 0.77 -0.37 -0.55 8.40 8.26 3kk7B1 ALA 432 HA 0.00 0.04 0.45 -0.75 4.34 4.08 3kk7B1 ALA 432 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 3kk7B1 ALA 433 H -0.01 0.31 -0.13 -0.55 8.40 8.01 3kk7B1 ALA 433 HA -0.05 0.05 0.31 -0.75 4.34 3.90 3kk7B1 ALA 433 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 3kk7B1 SER 434 H -0.01 0.18 -0.60 -0.55 8.46 7.49 3kk7B1 SER 434 HA -0.01 0.08 0.45 -0.75 4.49 4.26 3kk7B1 SER 434 HB2 -0.00 -0.05 0.09 -0.04 3.95 3.95 3kk7B1 SER 434 HB3 -0.00 -0.08 0.05 -0.04 3.93 3.86 3kk7B1 GLN 435 H -0.01 0.46 -0.33 -0.55 8.47 8.04 3kk7B1 GLN 435 HA -0.00 -0.01 0.57 -0.75 4.36 4.16 3kk7B1 GLN 435 HB2 -0.01 0.26 0.09 -0.04 2.15 2.46 3kk7B1 GLN 435 HB3 -0.00 -0.11 0.02 -0.04 2.02 1.89 3kk7B1 GLN 435 HG2 0.00 -0.07 0.04 -0.04 2.40 2.33 3kk7B1 GLN 435 HG3 0.00 0.03 0.03 -0.04 2.39 2.42 3kk7B1 GLN 435 HE21 0.02 0.02 -0.04 -0.04 6.97 6.94 3kk7B1 GLN 435 HE22 0.01 -0.09 -0.09 -0.04 7.69 7.48 3kk7B1 SER 436 H -0.00 0.04 0.15 -0.55 8.46 8.11 3kk7B1 SER 436 HA -0.01 0.21 0.53 -0.75 4.49 4.47 3kk7B1 SER 436 HB2 -0.00 -0.00 0.15 -0.04 3.95 4.05 3kk7B1 SER 436 HB3 -0.00 0.12 0.16 -0.04 3.93 4.16 3kk7B1 ASP 437 H -0.01 0.19 0.16 -0.55 8.40 8.19 3kk7B1 ASP 437 HA -0.02 0.16 0.32 -0.75 4.63 4.33 3kk7B1 ASP 437 HB2 -0.01 -0.05 0.15 -0.04 2.71 2.76 3kk7B1 ASP 437 HB3 -0.01 0.00 0.00 -0.04 2.70 2.66 3kk7B1 GLU 438 H 0.00 0.07 -0.19 -0.55 8.60 7.93 3kk7B1 GLU 438 HA 0.01 0.08 0.31 -0.75 4.29 3.94 3kk7B1 GLU 439 H 0.01 0.07 -0.18 -0.55 8.60 7.95 3kk7B1 GLU 439 HA 0.02 0.04 0.30 -0.75 4.29 3.89 3kk7B1 GLU 439 HB2 0.01 0.06 0.04 -0.04 2.09 2.16 3kk7B1 GLU 439 HB3 0.01 -0.03 0.08 -0.04 1.99 2.00 3kk7B1 GLU 439 HG2 0.00 -0.12 0.13 -0.04 2.34 2.31 3kk7B1 GLU 439 HG3 0.01 0.15 -0.04 -0.04 2.34 2.41 3kk7B1 LEU 440 H 0.01 0.46 -0.19 -0.55 8.37 8.11 3kk7B1 LEU 440 HA 0.03 0.12 0.55 -0.75 4.35 4.30 3kk7B1 LEU 440 HB2 -0.01 0.01 0.02 -0.04 1.64 1.61 3kk7B1 LEU 440 HB3 -0.01 -0.07 -0.10 -0.04 1.64 1.42 3kk7B1 LEU 440 HG -0.01 0.01 -0.18 -0.04 1.64 1.42 3kk7B1 LEU 440 HD13 -0.06 0.00 -0.22 -0.04 0.93 0.61 3kk7B1 LEU 440 HD23 0.01 0.02 -0.13 -0.04 0.89 0.75 3kk7B1 LYS 441 H 0.02 0.62 -0.09 -0.55 8.42 8.42 3kk7B1 LYS 441 HA 0.06 0.02 0.45 -0.75 4.32 4.10 3kk7B1 LYS 441 HB2 0.02 0.06 0.14 -0.04 1.87 2.05 3kk7B1 LYS 441 HB3 0.03 0.09 0.13 -0.04 1.79 2.00 3kk7B1 LYS 441 HG2 0.04 -0.01 0.05 -0.04 1.46 1.50 3kk7B1 LYS 441 HG3 0.03 -0.03 0.01 -0.04 1.46 1.43 3kk7B1 LYS 441 HD2 0.02 -0.06 -0.03 -0.04 1.69 1.59 3kk7B1 LYS 441 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 3kk7B1 LYS 441 HE2 0.03 0.03 -0.04 -0.04 2.99 2.97 3kk7B1 LYS 441 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 3kk7B1 ALA 442 H 0.03 0.40 -0.16 -0.55 8.40 8.12 3kk7B1 ALA 442 HA 0.04 -0.06 0.31 -0.75 4.34 3.87 3kk7B1 ALA 442 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 3kk7B1 ASN 443 H 0.07 0.42 -0.53 -0.55 8.53 7.94 3kk7B1 ASN 443 HA 0.11 -0.05 0.29 -0.75 4.76 4.36 3kk7B1 ASN 443 HB2 0.13 0.31 0.10 -0.04 2.88 3.38 3kk7B1 ASN 443 HB3 0.18 -0.08 -0.08 -0.04 2.79 2.76 3kk7B1 ASN 443 HD21 0.06 -0.19 0.13 -0.04 7.03 7.00 3kk7B1 ASN 443 HD22 0.10 0.82 0.37 -0.04 7.74 8.98 3kk7B1 SER 444 H 0.08 0.66 -0.28 -0.55 8.46 8.37 3kk7B1 SER 444 HA -0.01 0.18 0.84 -0.75 4.49 4.75 3kk7B1 SER 444 HB2 0.07 0.07 0.12 -0.04 3.95 4.16 3kk7B1 SER 444 HB3 -0.00 -0.06 0.14 -0.04 3.93 3.96 3kk7B1 ILE 445 H 0.06 0.43 -0.10 -0.55 8.25 8.09 3kk7B1 ILE 445 HA 0.03 0.11 0.69 -0.75 4.18 4.25 3kk7B1 ILE 445 HB 0.05 0.13 0.24 -0.04 1.89 2.26 3kk7B1 ILE 445 HG12 0.02 -0.01 0.05 -0.04 1.49 1.51 3kk7B1 ILE 445 HG13 0.03 0.05 0.06 -0.04 1.21 1.31 3kk7B1 ILE 445 HG23 0.03 -0.08 -0.07 -0.04 0.93 0.77 3kk7B1 ILE 445 HD13 0.03 -0.01 0.05 -0.04 0.88 0.90 3kk7B1 PRO 446 HA 0.11 0.11 0.30 -0.51 4.44 4.45 3kk7B1 PRO 446 HB2 0.03 -0.04 0.09 -0.04 2.28 2.33 3kk7B1 PRO 446 HB3 0.04 0.07 0.08 -0.04 2.02 2.17 3kk7B1 PRO 446 HG2 0.00 0.02 0.11 -0.04 2.03 2.12 3kk7B1 PRO 446 HG3 -0.01 0.11 0.11 -0.04 2.03 2.20 3kk7B1 PRO 446 HD2 0.02 0.02 0.25 -0.04 3.68 3.92 3kk7B1 PRO 446 HD3 0.00 0.41 0.35 -0.04 3.65 4.37 3kk7B1 ALA 447 H 0.04 0.14 -0.11 -0.55 8.40 7.92 3kk7B1 ALA 447 HA 0.03 0.06 0.36 -0.75 4.34 4.04 3kk7B1 ALA 447 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 3kk7B1 THR 448 H 0.06 0.26 -0.36 -0.55 8.28 7.70 3kk7B1 THR 448 HA 0.02 0.01 0.48 -0.75 4.39 4.14 3kk7B1 THR 448 HB 0.07 0.36 0.11 -0.04 4.32 4.82 3kk7B1 THR 448 HG23 0.03 -0.03 -0.13 -0.04 1.22 1.05 3kk7B1 PHE 449 H 0.18 0.51 -0.05 -0.55 8.34 8.43 3kk7B1 PHE 449 HA 0.00 0.04 0.35 -0.75 4.62 4.26 3kk7B1 PHE 449 HB2 -0.01 0.30 0.05 -0.04 3.15 3.46 3kk7B1 PHE 449 HB3 -0.01 -0.03 0.12 -0.04 3.06 3.09 3kk7B1 PHE 449 HD2 -0.01 0.05 -0.08 -0.04 7.28 7.19 3kk7B1 PHE 449 HE2 -0.02 0.00 -0.21 -0.04 7.38 7.11 3kk7B1 PHE 449 HZ -0.03 0.09 -0.23 -0.04 7.32 7.10 3kk7B1 LEU 450 H 0.12 0.66 -0.08 -0.55 8.37 8.52 3kk7B1 LEU 450 HA -0.19 0.02 0.39 -0.75 4.35 3.82 3kk7B1 LEU 450 HB2 0.09 0.02 0.06 -0.04 1.64 1.76 3kk7B1 LEU 450 HB3 0.02 0.05 0.05 -0.04 1.64 1.73 3kk7B1 LEU 450 HG -0.03 -0.02 -0.14 -0.04 1.64 1.41 3kk7B1 LEU 450 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.88 3kk7B1 LEU 450 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 3kk7B1 THR 451 H -0.03 0.42 -0.23 -0.55 8.28 7.90 3kk7B1 THR 451 HA -0.04 -0.01 0.38 -0.75 4.39 3.97 3kk7B1 THR 451 HB -0.02 0.07 0.22 -0.04 4.32 4.54 3kk7B1 THR 451 HG23 -0.02 -0.02 -0.08 -0.04 1.22 1.06 3kk7B1 LYS 452 H -0.09 0.73 -0.09 -0.55 8.42 8.42 3kk7B1 LYS 452 HA -0.06 -0.02 0.37 -0.75 4.32 3.86 3kk7B1 LYS 452 HB2 -0.13 0.16 0.10 -0.04 1.87 1.95 3kk7B1 LYS 452 HB3 -0.07 -0.05 0.01 -0.04 1.79 1.64 3kk7B1 LYS 452 HG2 -0.03 -0.05 0.07 -0.04 1.46 1.42 3kk7B1 LYS 452 HG3 -0.01 0.01 -0.03 -0.04 1.46 1.40 3kk7B1 LYS 452 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 3kk7B1 LYS 452 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 3kk7B1 LYS 452 HE2 0.00 0.03 0.02 -0.04 2.99 2.99 3kk7B1 LYS 452 HE3 0.01 -0.04 0.01 -0.04 2.99 2.92 3kk7B1 SER 453 H -0.30 0.54 -0.22 -0.55 8.46 7.93 3kk7B1 SER 453 HA -0.22 0.01 0.47 -0.75 4.49 4.00 3kk7B1 SER 453 HB2 -0.36 0.05 0.19 -0.04 3.95 3.79 3kk7B1 SER 453 HB3 -0.27 -0.07 -0.02 -0.04 3.93 3.52 3kk7B1 ASN 454 H -0.12 0.77 0.06 -0.55 8.53 8.69 3kk7B1 ASN 454 HA -0.06 -0.02 0.47 -0.75 4.76 4.40 3kk7B1 ASN 454 HB2 -0.06 0.19 0.19 -0.04 2.88 3.16 3kk7B1 ASN 454 HB3 -0.04 -0.06 -0.03 -0.04 2.79 2.62 3kk7B1 ASN 454 HD21 -0.02 -0.05 -0.03 -0.04 7.03 6.88 3kk7B1 ASN 454 HD22 -0.03 -0.03 -0.06 -0.04 7.74 7.58 3kk7B1 ALA 455 H -0.07 0.45 -0.37 -0.55 8.40 7.87 3kk7B1 ALA 455 HA -0.03 -0.02 0.42 -0.75 4.34 3.96 3kk7B1 ALA 455 HB3 -0.03 0.04 0.10 -0.04 1.41 1.48 3kk7B1 ILE 456 H -0.06 0.53 -0.08 -0.55 8.25 8.09 3kk7B1 ILE 456 HA -0.01 -0.02 0.45 -0.75 4.18 3.84 3kk7B1 ILE 456 HB -0.07 0.12 0.19 -0.04 1.89 2.09 3kk7B1 ILE 456 HG12 -0.00 -0.06 0.05 -0.04 1.49 1.44 3kk7B1 ILE 456 HG13 -0.04 0.09 0.09 -0.04 1.21 1.32 3kk7B1 ILE 456 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 3kk7B1 ILE 456 HD13 -0.04 -0.01 -0.10 -0.04 0.88 0.68 3kk7B1 LYS 457 H -0.05 0.67 -0.06 -0.55 8.42 8.42 3kk7B1 LYS 457 HA -0.03 -0.00 0.41 -0.75 4.32 3.95 3kk7B1 LYS 457 HB2 -0.04 -0.05 -0.02 -0.04 1.87 1.72 3kk7B1 LYS 457 HB3 -0.04 0.10 0.11 -0.04 1.79 1.92 3kk7B1 LYS 457 HG2 -0.02 -0.03 -0.11 -0.04 1.46 1.26 3kk7B1 LYS 457 HG3 -0.02 -0.05 -0.21 -0.04 1.46 1.14 3kk7B1 LYS 457 HD2 -0.03 -0.03 -0.04 -0.04 1.69 1.55 3kk7B1 LYS 457 HD3 -0.03 0.02 -0.41 -0.04 1.68 1.23 3kk7B1 LYS 457 HE2 -0.02 -0.04 -0.08 -0.04 2.99 2.81 3kk7B1 LYS 457 HE3 -0.01 0.17 -0.07 -0.04 2.99 3.04 3kk7B1 ASP 458 H -0.03 0.57 -0.18 -0.55 8.40 8.21 3kk7B1 ASP 458 HA -0.04 0.02 0.41 -0.75 4.63 4.27 3kk7B1 ASP 458 HB2 -0.03 0.12 0.13 -0.04 2.71 2.89 3kk7B1 ASP 458 HB3 -0.03 -0.07 0.01 -0.04 2.70 2.56 3kk7B1 GLU 459 H -0.01 0.44 -0.17 -0.55 8.60 8.31 3kk7B1 GLU 459 HA -0.03 0.04 0.57 -0.75 4.29 4.12 3kk7B1 GLU 459 HB2 0.01 0.00 0.12 -0.04 2.09 2.19 3kk7B1 GLU 459 HB3 0.04 0.08 0.19 -0.04 1.99 2.25 3kk7B1 GLU 459 HG2 0.06 -0.03 0.02 -0.04 2.34 2.35 3kk7B1 GLU 459 HG3 0.14 -0.03 -0.09 -0.04 2.34 2.32 3kk7B1 LYS 460 H 0.03 0.62 0.01 -0.55 8.42 8.52 3kk7B1 LYS 460 HA 0.23 -0.01 0.30 -0.75 4.32 4.09 3kk7B1 LYS 460 HB2 0.02 0.08 0.06 -0.04 1.87 1.99 3kk7B1 LYS 460 HB3 0.10 -0.06 0.07 -0.04 1.79 1.85 3kk7B1 LYS 460 HG2 0.05 0.26 0.12 -0.04 1.46 1.85 3kk7B1 LYS 460 HG3 0.02 -0.06 -0.02 -0.04 1.46 1.36 3kk7B1 LYS 460 HD2 0.22 -0.03 -0.03 -0.04 1.69 1.81 3kk7B1 LYS 460 HD3 0.16 -0.06 -0.11 -0.04 1.68 1.62 3kk7B1 LYS 460 HE2 0.13 0.02 0.01 -0.04 2.99 3.10 3kk7B1 LYS 460 HE3 0.28 -0.01 -0.03 -0.04 2.99 3.19 3kk7B1 SER 461 H -0.02 0.61 -0.18 -0.55 8.46 8.32 3kk7B1 SER 461 HA 0.03 0.27 0.52 -0.75 4.49 4.55 3kk7B1 SER 461 HB2 -0.03 -0.08 0.07 -0.04 3.95 3.87 3kk7B1 SER 461 HB3 -0.02 0.04 0.10 -0.04 3.93 4.02 3kk7B1 LYS 462 H -0.26 0.35 -0.44 -0.55 8.42 7.52 3kk7B1 LYS 462 HA -0.26 0.02 0.39 -0.75 4.32 3.71 3kk7B1 LYS 462 HB2 -1.22 0.13 0.05 -0.04 1.87 0.79 3kk7B1 LYS 462 HB3 -0.79 -0.08 0.01 -0.04 1.79 0.89 3kk7B1 LYS 462 HG2 -0.24 -0.10 0.04 -0.04 1.46 1.13 3kk7B1 LYS 462 HG3 -0.24 0.18 0.10 -0.04 1.46 1.46 3kk7B1 LYS 462 HD2 -0.26 0.12 0.14 -0.04 1.69 1.65 3kk7B1 LYS 462 HD3 -0.28 -0.09 0.03 -0.04 1.68 1.30 3kk7B1 LYS 462 HE2 -0.10 -0.08 0.02 -0.04 2.99 2.79 3kk7B1 LYS 462 HE3 -0.10 0.13 0.03 -0.04 2.99 3.01 3kk7B1 TYR 463 H -0.27 0.30 -0.30 -0.55 8.29 7.47 3kk7B1 TYR 463 HA -0.31 0.09 0.81 -0.75 4.56 4.40 3kk7B1 TYR 463 HB2 -0.70 0.04 0.06 -0.04 3.06 2.43 3kk7B1 TYR 463 HB3 -1.99 -0.04 0.04 -0.04 2.98 0.94 3kk7B1 TYR 463 HD2 -0.55 0.03 -0.06 -0.04 7.15 6.53 3kk7B1 TYR 463 HE2 -0.15 -0.00 -0.10 -0.04 6.85 6.56 3kk7B1 TYR 464 H 0.15 0.60 0.18 -0.55 8.29 8.68 3kk7B1 TYR 464 HA 0.13 0.22 0.85 -0.75 4.56 5.00 3kk7B1 TYR 464 HB2 0.04 0.07 0.09 -0.04 3.06 3.23 3kk7B1 TYR 464 HB3 0.08 -0.06 -0.03 -0.04 2.98 2.93 3kk7B1 TYR 464 HD2 0.11 0.14 0.02 -0.04 7.15 7.37 3kk7B1 TYR 464 HE2 0.07 -0.04 -0.07 -0.04 6.85 6.77 3kk7B1 GLN 465 H 0.15 0.50 0.34 -0.55 8.47 8.92 3kk7B1 GLN 465 HA 0.08 0.24 0.93 -0.75 4.36 4.86 3kk7B1 GLN 465 HB2 0.09 -0.05 0.20 -0.04 2.15 2.34 3kk7B1 GLN 465 HB3 0.06 -0.13 0.27 -0.04 2.02 2.19 3kk7B1 GLN 465 HG2 0.04 0.06 -0.03 -0.04 2.40 2.43 3kk7B1 GLN 465 HG3 0.06 0.14 -0.06 -0.04 2.39 2.49 3kk7B1 GLN 465 HE21 0.04 -0.10 -0.03 -0.04 6.97 6.84 3kk7B1 GLN 465 HE22 0.05 0.09 -0.07 -0.04 7.69 7.72 3kk7B1 LEU 466 H 0.20 0.08 -0.27 -0.55 8.37 7.84 3kk7B1 LEU 466 HA 0.11 0.07 0.64 -0.75 4.35 4.41 3kk7B1 LEU 466 HB2 0.07 0.04 0.08 -0.04 1.64 1.78 3kk7B1 LEU 466 HB3 0.14 0.06 -0.11 -0.04 1.64 1.69 3kk7B1 LEU 466 HG 0.33 0.02 -0.01 -0.04 1.64 1.94 3kk7B1 LEU 466 HD13 0.02 -0.00 -0.27 -0.04 0.93 0.63 3kk7B1 LEU 466 HD23 0.17 -0.04 -0.13 -0.04 0.89 0.84 3kk7B1 LYS 467 H 0.05 0.18 0.16 -0.55 8.42 8.27 3kk7B1 LYS 467 HA 0.02 0.27 0.40 -0.75 4.32 4.26 3kk7B1 LYS 467 HB2 0.00 -0.06 0.17 -0.04 1.87 1.94 3kk7B1 LYS 467 HB3 0.01 0.03 0.16 -0.04 1.79 1.94 3kk7B1 LYS 467 HG2 -0.07 -0.03 -0.20 -0.04 1.46 1.12 3kk7B1 LYS 467 HG3 -0.03 0.09 0.08 -0.04 1.46 1.56 3kk7B1 LYS 467 HD2 -0.09 -0.04 -0.04 -0.04 1.69 1.47 3kk7B1 LYS 467 HD3 -0.04 -0.07 0.04 -0.04 1.68 1.57 3kk7B1 LYS 467 HE2 -0.12 0.07 0.00 -0.04 2.99 2.90 3kk7B1 LYS 467 HE3 -0.30 0.00 -0.07 -0.04 2.99 2.58 3kk7B1 ILE 468 H 0.00 0.61 0.34 -0.55 8.25 8.66 3kk7B1 ILE 468 HA 0.01 0.35 1.02 -0.75 4.18 4.81 3kk7B1 ILE 468 HB -0.01 -0.12 0.13 -0.04 1.89 1.85 3kk7B1 ILE 468 HG12 -0.01 -0.00 -0.24 -0.04 1.49 1.19 3kk7B1 ILE 468 HG13 0.02 0.26 -0.20 -0.04 1.21 1.24 3kk7B1 ILE 468 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.71 3kk7B1 ILE 468 HD13 0.00 0.00 -0.08 -0.04 0.88 0.77 3kk7B1 LYS 469 H 0.01 0.70 0.43 -0.55 8.42 9.01 3kk7B1 LYS 469 HA -0.01 0.04 1.14 -0.75 4.32 4.74 3kk7B1 LYS 469 HB2 -0.03 0.07 0.04 -0.04 1.87 1.90 3kk7B1 LYS 469 HB3 -0.05 -0.06 -0.11 -0.04 1.79 1.52 3kk7B1 LYS 469 HG2 0.01 0.12 -0.01 -0.04 1.46 1.53 3kk7B1 LYS 469 HG3 -0.00 -0.05 -0.17 -0.04 1.46 1.19 3kk7B1 LYS 469 HD2 -0.13 -0.02 -0.14 -0.04 1.69 1.36 3kk7B1 LYS 469 HD3 -0.25 0.00 -0.14 -0.04 1.68 1.25 3kk7B1 LYS 469 HE2 -0.44 0.03 -0.16 -0.04 2.99 2.38 3kk7B1 LYS 469 HE3 -0.10 -0.03 -0.13 -0.04 2.99 2.69 3kk7B1 ALA 470 H 0.02 0.76 0.47 -0.55 8.40 9.10 3kk7B1 ALA 470 HA 0.07 0.17 0.97 -0.75 4.34 4.79 3kk7B1 ALA 470 HB3 0.02 0.00 0.05 -0.04 1.41 1.44 3kk7B1 ASP 471 H 0.25 0.63 0.21 -0.55 8.40 8.94 3kk7B1 ASP 471 HA 0.05 0.28 0.71 -0.75 4.63 4.92 3kk7B1 ASP 471 HB2 0.02 0.03 -0.25 -0.04 2.71 2.46 3kk7B1 ASP 471 HB3 0.01 0.00 0.04 -0.04 2.70 2.72 3kk7B1 PRO 472 HA -0.96 0.15 0.44 -0.51 4.44 3.56 3kk7B1 PRO 472 HB2 -0.59 0.05 0.03 -0.04 2.28 1.73 3kk7B1 PRO 472 HB3 -1.68 0.02 0.06 -0.04 2.02 0.38 3kk7B1 PRO 472 HG2 -0.21 0.01 -0.00 -0.04 2.03 1.79 3kk7B1 PRO 472 HG3 -0.16 0.03 0.05 -0.04 2.03 1.91 3kk7B1 PRO 472 HD2 -0.07 0.14 0.13 -0.04 3.68 3.83 3kk7B1 PRO 472 HD3 0.07 0.17 0.10 -0.04 3.65 3.94 3kk7B1 ASN 473 H -0.16 0.05 -0.34 -0.55 8.53 7.54 3kk7B1 ASN 473 HA -0.19 0.23 0.85 -0.75 4.76 4.90 3kk7B1 ASN 473 HB2 -0.09 -0.03 0.00 -0.04 2.88 2.72 3kk7B1 ASN 473 HB3 -0.09 0.00 0.15 -0.04 2.79 2.81 3kk7B1 ASN 473 HD21 -0.07 0.02 -0.03 -0.04 7.03 6.90 3kk7B1 ASN 473 HD22 -0.07 -0.03 -0.01 -0.04 7.74 7.59 3kk7B1 LYS 474 H -0.12 0.34 -0.25 -0.55 8.42 7.85 3kk7B1 LYS 474 HA -0.06 0.16 0.94 -0.75 4.32 4.61 3kk7B1 LYS 474 HB2 -0.02 0.03 0.05 -0.04 1.87 1.89 3kk7B1 LYS 474 HB3 -0.01 0.09 -0.07 -0.04 1.79 1.75 3kk7B1 LYS 474 HG2 -0.03 0.06 -0.03 -0.04 1.46 1.42 3kk7B1 LYS 474 HG3 -0.03 -0.11 -0.22 -0.04 1.46 1.05 3kk7B1 LYS 474 HD2 0.01 -0.02 -0.10 -0.04 1.69 1.54 3kk7B1 LYS 474 HD3 0.00 0.05 -0.06 -0.04 1.68 1.63 3kk7B1 LYS 474 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.89 3kk7B1 LYS 474 HE3 -0.02 -0.05 -0.08 -0.04 2.99 2.80 3kk7B1 THR 475 H -0.04 0.15 0.06 -0.55 8.28 7.91 3kk7B1 THR 475 HA -0.01 0.35 0.92 -0.75 4.39 4.90 3kk7B1 THR 475 HB 0.11 0.04 -0.06 -0.04 4.32 4.37 3kk7B1 THR 475 HG23 -0.12 0.00 -0.27 -0.04 1.22 0.79 3kk7B1 ILE 476 H 0.07 0.43 0.23 -0.55 8.25 8.43 3kk7B1 ILE 476 HA 0.01 0.08 0.37 -0.75 4.18 3.88 3kk7B1 ILE 476 HB 0.02 -0.05 -0.01 -0.04 1.89 1.81 3kk7B1 ILE 476 HG12 0.09 0.09 -0.16 -0.04 1.49 1.47 3kk7B1 ILE 476 HG13 0.08 -0.05 -0.06 -0.04 1.21 1.14 3kk7B1 ILE 476 HG23 0.03 0.04 -0.13 -0.04 0.93 0.83 3kk7B1 ILE 476 HD13 0.05 -0.01 -0.14 -0.04 0.88 0.74 3kk7B1 ASN 477 H 0.06 0.06 -0.22 -0.55 8.53 7.88 3kk7B1 ASN 477 HA -0.00 0.22 0.76 -0.75 4.76 4.98 3kk7B1 ASN 477 HB2 0.03 -0.04 0.12 -0.04 2.88 2.95 3kk7B1 ASN 477 HB3 -0.00 0.02 0.06 -0.04 2.79 2.83 3kk7B1 ASN 477 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.92 3kk7B1 ASN 477 HD22 -0.01 0.05 0.01 -0.04 7.74 7.76 3kk7B1 PRO 478 HA -0.01 -0.00 0.37 -0.51 4.44 4.29 3kk7B1 PRO 478 HB2 -0.01 0.00 -0.16 -0.04 2.28 2.08 3kk7B1 PRO 478 HB3 -0.01 0.01 0.03 -0.04 2.02 2.01 3kk7B1 PRO 478 HG2 -0.01 -0.02 -0.22 -0.04 2.03 1.73 3kk7B1 PRO 478 HG3 -0.01 0.03 -0.02 -0.04 2.03 2.00 3kk7B1 PRO 478 HD2 -0.01 0.11 -0.03 -0.04 3.68 3.70 3kk7B1 PRO 478 HD3 -0.00 0.27 -0.40 -0.04 3.65 3.48 3kk7B1 ILE 479 H -0.02 0.08 0.10 -0.55 8.25 7.86 3kk7B1 ILE 479 HA -0.02 0.08 0.36 -0.75 4.18 3.85 3kk7B1 ILE 479 HB -0.01 -0.07 0.14 -0.04 1.89 1.91 3kk7B1 ILE 479 HG12 -0.02 0.03 0.06 -0.04 1.49 1.52 3kk7B1 ILE 479 HG13 -0.02 -0.01 0.11 -0.04 1.21 1.25 3kk7B1 ILE 479 HG23 -0.01 0.00 -0.07 -0.04 0.93 0.81 3kk7B1 ILE 479 HD13 -0.02 -0.00 0.03 -0.04 0.88 0.85 3kk7B1 ILE 480 H -0.01 0.05 -0.12 -0.55 8.25 7.61 3kk7B1 ILE 480 HA -0.01 0.18 0.78 -0.75 4.18 4.38 3kk7B1 GLN 481 H -0.02 0.25 0.03 -0.55 8.47 8.18 3kk7B1 GLN 481 HA -0.01 0.03 0.66 -0.75 4.36 4.28 3kk7B1 GLN 481 HB2 -0.03 0.09 0.03 -0.04 2.15 2.19 3kk7B1 GLN 481 HB3 -0.04 -0.00 0.15 -0.04 2.02 2.09 3kk7B1 GLN 481 HG2 -0.06 -0.04 0.03 -0.04 2.40 2.29 3kk7B1 GLN 481 HG3 -0.04 -0.01 -0.19 -0.04 2.39 2.11 3kk7B1 GLN 481 HE21 -0.06 -0.15 -0.08 -0.04 6.97 6.63 3kk7B1 GLN 481 HE22 -0.08 -0.11 0.08 -0.04 7.69 7.54 3kk7B1 THR 482 H 0.00 0.14 0.16 -0.55 8.28 8.03 3kk7B1 THR 482 HA 0.03 0.20 0.60 -0.75 4.39 4.46 3kk7B1 THR 482 HB 0.03 0.00 0.11 -0.04 4.32 4.42 3kk7B1 THR 482 HG23 0.02 0.02 -0.08 -0.04 1.22 1.14 3kk7B1 THR 483 H 0.00 0.13 -0.06 -0.55 8.28 7.80 3kk7B1 THR 483 HA 0.04 0.17 0.73 -0.75 4.39 4.58 3kk7B1 THR 483 HB 0.03 -0.04 -0.30 -0.04 4.32 3.97 3kk7B1 THR 483 HG23 0.01 0.02 -0.13 -0.04 1.22 1.07 3kk7B1 LEU 484 H 0.06 0.16 0.10 -0.55 8.37 8.15 3kk7B1 LEU 484 HA -0.13 0.13 0.64 -0.75 4.35 4.24 3kk7B1 LEU 484 HB2 0.22 -0.06 0.08 -0.04 1.64 1.84 3kk7B1 LEU 484 HB3 -0.07 0.02 -0.04 -0.04 1.64 1.51 3kk7B1 LEU 484 HG 0.10 0.01 -0.07 -0.04 1.64 1.64 3kk7B1 LEU 484 HD13 0.28 0.02 -0.22 -0.04 0.93 0.97 3kk7B1 LEU 484 HD23 0.01 0.03 -0.06 -0.04 0.89 0.83 3kk7B1 SER 485 H -0.38 0.25 0.24 -0.55 8.46 8.03 3kk7B1 SER 485 HA -0.04 0.00 0.99 -0.75 4.49 4.68 3kk7B1 SER 485 HB2 -0.12 0.00 0.08 -0.04 3.95 3.87 3kk7B1 SER 485 HB3 -0.05 0.00 0.05 -0.04 3.93 3.89 3kk7B1 PHE 486 H 0.16 0.78 0.41 -0.55 8.34 9.12 3kk7B1 PHE 486 HA 0.06 0.14 0.85 -0.75 4.62 4.92 3kk7B1 PHE 486 HB2 -0.13 -0.02 -0.01 -0.04 3.15 2.95 3kk7B1 PHE 486 HB3 0.15 0.07 0.03 -0.04 3.06 3.26 3kk7B1 PHE 486 HD2 0.13 0.08 -0.17 -0.04 7.28 7.27 3kk7B1 PHE 486 HE2 0.14 0.02 -0.18 -0.04 7.38 7.32 3kk7B1 PHE 486 HZ 0.15 0.03 -0.05 -0.04 7.32 7.41 3kk7B1 GLN 487 H 0.16 0.17 0.17 -0.55 8.47 8.43 3kk7B1 GLN 487 HA 0.09 0.24 0.87 -0.75 4.36 4.80 3kk7B1 GLN 487 HB2 0.10 -0.00 0.14 -0.04 2.15 2.35 3kk7B1 GLN 487 HB3 0.08 -0.03 -0.05 -0.04 2.02 1.97 3kk7B1 GLN 487 HG2 0.06 0.03 -0.06 -0.04 2.40 2.39 3kk7B1 GLN 487 HG3 0.05 -0.02 -0.08 -0.04 2.39 2.30 3kk7B1 GLN 487 HE21 0.04 0.02 -0.04 -0.04 6.97 6.95 3kk7B1 GLN 487 HE22 0.04 0.02 -0.08 -0.04 7.69 7.63 3kk7B1 ILE 488 H 0.09 0.66 0.29 -0.55 8.25 8.73 3kk7B1 ILE 488 HA 0.08 0.15 0.83 -0.75 4.18 4.49 3kk7B1 ILE 488 HB -0.11 -0.05 0.10 -0.04 1.89 1.79 3kk7B1 ILE 488 HG12 0.01 0.05 -0.22 -0.04 1.49 1.29 3kk7B1 ILE 488 HG13 -0.01 -0.04 -0.45 -0.04 1.21 0.67 3kk7B1 ILE 488 HG23 -0.23 0.05 -0.06 -0.04 0.93 0.65 3kk7B1 ILE 488 HD13 -0.06 -0.01 -0.13 -0.04 0.88 0.64 3kk7B1 ASN 489 H 0.05 0.17 0.06 -0.55 8.53 8.26 3kk7B1 ASN 489 HA 0.02 0.11 0.59 -0.75 4.76 4.72 3kk7B1 ASN 489 HB2 0.04 0.11 0.11 -0.04 2.88 3.10 3kk7B1 ASN 489 HB3 0.03 -0.03 0.05 -0.04 2.79 2.80 3kk7B1 ASN 489 HD21 0.04 -0.01 0.00 -0.04 7.03 7.02 3kk7B1 ASN 489 HD22 0.04 0.08 0.03 -0.04 7.74 7.85 3kk7B1 ASN 490 H 0.00 0.28 0.29 -0.55 8.53 8.56 3kk7B1 ASN 490 HA 0.00 0.02 0.34 -0.75 4.76 4.37 3kk7B1 ASN 490 HB2 0.06 0.16 -0.14 -0.04 2.88 2.92 3kk7B1 ASN 490 HB3 0.04 -0.02 0.10 -0.04 2.79 2.87 3kk7B1 ASN 490 HD21 0.03 -0.07 -0.02 -0.04 7.03 6.92 3kk7B1 ASN 490 HD22 0.04 0.14 -0.11 -0.04 7.74 7.76 3kk7B1 VAL 491 H -0.18 0.13 -0.24 -0.55 8.24 7.40 3kk7B1 VAL 491 HA -0.54 0.09 0.50 -0.75 4.13 3.43 3kk7B1 VAL 491 HB -0.57 -0.04 0.08 -0.04 2.12 1.55 3kk7B1 VAL 491 HG13 -1.10 -0.02 -0.16 -0.04 0.97 -0.34 3kk7B1 VAL 491 HG23 -0.89 0.07 -0.07 -0.04 0.95 0.02 3kk7B1 ASP 492 H 0.18 0.28 0.07 -0.55 8.40 8.39 3kk7B1 ASP 492 HA -0.03 0.05 0.58 -0.75 4.63 4.48 3kk7B1 ASP 492 HB2 0.02 0.08 -0.08 -0.04 2.71 2.69 3kk7B1 ASP 492 HB3 0.05 0.10 0.04 -0.04 2.70 2.86 3kk7B1 GLU 493 H -0.18 0.17 0.04 -0.55 8.60 8.09 3kk7B1 GLU 493 HA 0.06 0.15 0.23 -0.75 4.29 3.97 3kk7B1 GLU 493 HB2 -1.46 -0.01 0.01 -0.04 2.09 0.59 3kk7B1 GLU 493 HB3 -1.63 0.08 0.00 -0.04 1.99 0.40 3kk7B1 GLU 493 HG2 -0.86 0.03 -0.04 -0.04 2.34 1.44 3kk7B1 GLU 493 HG3 -0.24 0.03 -0.07 -0.04 2.34 2.02 3kk7B1 LYS 494 H -0.14 -0.02 -0.26 -0.55 8.42 7.45 3kk7B1 LYS 494 HA -0.04 0.13 0.46 -0.75 4.32 4.12 3kk7B1 LYS 494 HB2 -0.02 -0.07 0.02 -0.04 1.87 1.76 3kk7B1 LYS 494 HB3 -0.01 0.02 -0.05 -0.04 1.79 1.71 3kk7B1 LYS 494 HG2 0.05 0.01 0.01 -0.04 1.46 1.49 3kk7B1 LYS 494 HG3 0.07 0.03 -0.01 -0.04 1.46 1.50 3kk7B1 LYS 494 HD2 0.09 0.01 -0.01 -0.04 1.69 1.74 3kk7B1 LYS 494 HD3 0.06 -0.04 -0.01 -0.04 1.68 1.65 3kk7B1 LYS 494 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 3kk7B1 LYS 494 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 3kk7B1 GLY 495 H -0.03 0.24 -0.32 -0.55 8.43 7.77 3kk7B1 GLY 495 HA2 -0.09 0.10 0.20 -0.51 4.01 3.72 3kk7B1 GLY 495 HA3 -0.04 -0.05 0.18 -0.51 4.01 3.59 3kk7B1 TYR 497 HA -0.17 0.07 0.31 -0.75 4.56 4.02 3kk7B1 TYR 497 HB2 -0.97 -0.03 0.08 -0.04 3.06 2.09 3kk7B1 TYR 497 HB3 -0.11 -0.06 0.13 -0.04 2.98 2.90 3kk7B1 TYR 497 HD2 -0.19 0.05 -0.14 -0.04 7.15 6.84 3kk7B1 TYR 497 HE2 -0.04 -0.05 -0.05 -0.04 6.85 6.67 3kk7B1 LYS 498 H 0.20 0.34 0.39 -0.55 8.42 8.80 3kk7B1 LYS 498 HA 0.31 0.31 0.96 -0.75 4.32 5.15 3kk7B1 LYS 498 HB2 0.01 -0.12 0.00 -0.04 1.87 1.72 3kk7B1 LYS 498 HB3 -0.13 0.08 -0.23 -0.04 1.79 1.46 3kk7B1 LYS 498 HG2 -0.10 0.20 -0.33 -0.04 1.46 1.19 3kk7B1 LYS 498 HG3 0.12 -0.17 -0.29 -0.04 1.46 1.08 3kk7B1 LYS 498 HD2 -1.12 -0.16 -0.14 -0.04 1.69 0.23 3kk7B1 LYS 498 HD3 -0.53 0.10 -0.08 -0.04 1.68 1.13 3kk7B1 LYS 498 HE2 -0.36 0.35 -0.02 -0.04 2.99 2.92 3kk7B1 LYS 498 HE3 -0.60 -0.18 -0.10 -0.04 2.99 2.08 3kk7B1 PHE 499 H 0.27 0.55 0.35 -0.55 8.34 8.95 3kk7B1 PHE 499 HA 0.37 0.04 0.26 -0.75 4.62 4.54 3kk7B1 PHE 499 HB2 0.03 -0.06 0.10 -0.04 3.15 3.17 3kk7B1 PHE 499 HB3 0.14 0.19 -0.17 -0.04 3.06 3.18 3kk7B1 PHE 499 HD2 0.02 0.12 -0.23 -0.04 7.28 7.16 3kk7B1 PHE 499 HE2 -0.31 -0.01 -0.05 -0.04 7.38 6.97 3kk7B1 PHE 499 HZ -0.41 -0.01 -0.05 -0.04 7.32 6.81 3kk7B1 LYS 500 H -0.21 0.19 0.13 -0.55 8.42 7.97 3kk7B1 LYS 500 HA -0.81 0.30 0.94 -0.75 4.32 3.99 3kk7B1 LYS 500 HB2 -2.71 0.01 -0.06 -0.04 1.87 -0.93 3kk7B1 LYS 500 HB3 -0.79 -0.03 0.04 -0.04 1.79 0.97 3kk7B1 LYS 500 HG2 -0.62 0.02 -0.39 -0.04 1.46 0.43 3kk7B1 LYS 500 HG3 -1.15 0.03 -0.43 -0.04 1.46 -0.13 3kk7B1 LYS 500 HD2 -0.76 0.02 -0.13 -0.04 1.69 0.79 3kk7B1 LYS 500 HD3 -1.40 0.00 -0.11 -0.04 1.68 0.14 3kk7B1 LYS 500 HE2 -0.40 -0.01 -0.05 -0.04 2.99 2.48 3kk7B1 LYS 500 HE3 -0.37 -0.02 -0.10 -0.04 2.99 2.46 3kk7B1 ASN 501 H -0.27 0.63 0.28 -0.55 8.53 8.62 3kk7B1 ASN 501 HA 0.06 0.06 0.69 -0.75 4.76 4.82 3kk7B1 ASN 501 HB2 0.13 0.11 0.16 -0.04 2.88 3.23 3kk7B1 ASN 501 HB3 0.05 -0.04 0.28 -0.04 2.79 3.04 3kk7B1 ASN 501 HD21 -0.00 0.08 0.05 -0.04 7.03 7.12 3kk7B1 ASN 501 HD22 0.04 0.02 0.06 -0.04 7.74 7.82 3kk7B1 ALA 502 H -0.06 0.22 0.20 -0.55 8.40 8.21 3kk7B1 ALA 502 HA -0.17 0.10 0.34 -0.75 4.34 3.86 3kk7B1 ALA 502 HB3 -0.08 0.03 0.10 -0.04 1.41 1.41 3kk7B1 ASN 503 H -0.06 0.03 -0.15 -0.55 8.53 7.80 3kk7B1 ASN 503 HA -0.04 0.13 0.66 -0.75 4.76 4.75 3kk7B1 ASN 503 HB2 -0.08 -0.07 0.13 -0.04 2.88 2.82 3kk7B1 ASN 503 HB3 -0.08 0.20 0.01 -0.04 2.79 2.88 3kk7B1 ASN 503 HD21 -0.10 -0.02 0.04 -0.04 7.03 6.90 3kk7B1 ASN 503 HD22 -0.15 0.00 0.07 -0.04 7.74 7.63 3kk7B1 THR 504 H -0.05 0.02 -0.17 -0.55 8.28 7.54 3kk7B1 THR 504 HA 0.04 0.24 0.65 -0.75 4.39 4.56 3kk7B1 THR 504 HB 0.08 -0.00 0.01 -0.04 4.32 4.37 3kk7B1 THR 504 HG23 0.04 0.04 -0.12 -0.04 1.22 1.14 3kk7B1 ASN 505 H -0.13 0.31 -0.02 -0.55 8.53 8.14 3kk7B1 ASN 505 HA -0.34 0.04 0.28 -0.75 4.76 3.99 3kk7B1 ASN 505 HB2 -0.05 0.23 0.08 -0.04 2.88 3.09 3kk7B1 ASN 505 HB3 -0.43 -0.10 0.29 -0.04 2.79 2.51 3kk7B1 ASN 505 HD21 -0.04 -0.00 -0.07 -0.04 7.03 6.88 3kk7B1 ASN 505 HD22 0.01 0.04 -0.22 -0.04 7.74 7.53 3kk7B1 ILE 506 H -0.24 0.14 -0.03 -0.55 8.25 7.56 3kk7B1 ILE 506 HA -0.46 0.19 0.86 -0.75 4.18 4.02 3kk7B1 ILE 506 HB -0.24 -0.06 0.03 -0.04 1.89 1.58 3kk7B1 ILE 506 HG12 -0.20 -0.03 -0.19 -0.04 1.49 1.03 3kk7B1 ILE 506 HG13 -0.02 0.06 -0.37 -0.04 1.21 0.84 3kk7B1 ILE 506 HG23 -0.81 -0.00 -0.29 -0.04 0.93 -0.21 3kk7B1 ILE 506 HD13 0.15 0.01 -0.09 -0.04 0.88 0.91 3kk7B1 TRP 507 H -0.55 0.65 0.23 -0.55 7.97 7.75 3kk7B1 TRP 507 HA -0.50 0.14 0.78 -0.75 4.62 4.29 3kk7B1 TRP 507 HB2 -1.37 0.06 0.13 -0.04 3.23 2.01 3kk7B1 TRP 507 HB3 -0.66 0.05 -0.11 -0.04 3.23 2.47 3kk7B1 TRP 507 HD1 -0.53 0.01 -0.10 -0.04 7.22 6.55 3kk7B1 TRP 507 HE1 -0.16 -0.03 -0.09 -0.04 10.20 9.88 3kk7B1 TRP 507 HE3 -0.23 0.10 -0.31 -0.04 7.59 7.10 3kk7B1 TRP 507 HZ2 -0.08 -0.01 -0.07 -0.04 7.44 7.23 3kk7B1 TRP 507 HZ3 -0.02 0.02 -0.29 -0.04 7.13 6.80 3kk7B1 TRP 507 HH2 -0.04 0.01 -0.07 -0.04 7.19 7.05 3kk7B1 TYR 508 H -0.23 0.78 0.36 -0.55 8.29 8.65 3kk7B1 TYR 508 HA -0.11 0.19 0.92 -0.75 4.56 4.80 3kk7B1 TYR 508 HB2 -0.95 -0.00 0.18 -0.04 3.06 2.25 3kk7B1 TYR 508 HB3 -0.23 0.03 -0.07 -0.04 2.98 2.67 3kk7B1 TYR 508 HD2 -0.47 0.04 -0.11 -0.04 7.15 6.56 3kk7B1 TYR 508 HE2 -0.10 -0.06 -0.09 -0.04 6.85 6.55 3kk7B1 ILE 509 H 0.07 0.76 0.26 -0.55 8.25 8.79 3kk7B1 ILE 509 HA 0.04 0.31 0.99 -0.75 4.18 4.76 3kk7B1 ILE 509 HB 0.08 -0.06 0.25 -0.04 1.89 2.12 3kk7B1 ILE 509 HG12 -0.23 0.10 -0.06 -0.04 1.49 1.26 3kk7B1 ILE 509 HG13 -0.08 -0.14 -0.21 -0.04 1.21 0.74 3kk7B1 ILE 509 HG23 -0.22 0.02 -0.10 -0.04 0.93 0.58 3kk7B1 ILE 509 HD13 -0.11 -0.02 -0.07 -0.04 0.88 0.63 3kk7B1 TYR 510 H 0.04 0.64 0.26 -0.55 8.29 8.67 3kk7B1 TYR 510 HA -0.19 0.12 1.00 -0.75 4.56 4.74 3kk7B1 TYR 510 HB2 -0.27 0.08 -0.05 -0.04 3.06 2.78 3kk7B1 TYR 510 HB3 -0.18 -0.15 -0.20 -0.04 2.98 2.40 3kk7B1 TYR 510 HD2 0.06 0.02 -0.20 -0.04 7.15 7.00 3kk7B1 TYR 510 HE2 0.14 -0.00 -0.15 -0.04 6.85 6.80 3kk7B1 ASN 511 H -0.27 0.66 0.31 -0.55 8.53 8.69 3kk7B1 ASN 511 HA -0.19 0.45 1.01 -0.75 4.76 5.27 3kk7B1 ASN 511 HB2 -0.79 -0.01 0.05 -0.04 2.88 2.09 3kk7B1 ASN 511 HB3 -0.81 0.02 0.30 -0.04 2.79 2.25 3kk7B1 ASN 511 HD21 0.04 -0.11 0.14 -0.04 7.03 7.05 3kk7B1 ASN 511 HD22 0.04 0.00 0.12 -0.04 7.74 7.86 3kk7B1 PRO 512 HA 0.27 0.16 0.40 -0.51 4.44 4.76 3kk7B1 PRO 512 HB2 0.14 -0.04 0.09 -0.04 2.28 2.42 3kk7B1 PRO 512 HB3 0.36 0.01 0.04 -0.04 2.02 2.39 3kk7B1 PRO 512 HG2 0.14 -0.04 -0.02 -0.04 2.03 2.07 3kk7B1 PRO 512 HG3 0.16 0.02 0.02 -0.04 2.03 2.20 3kk7B1 PRO 512 HD2 0.02 0.40 0.39 -0.04 3.68 4.45 3kk7B1 PRO 512 HD3 -0.10 0.28 0.16 -0.04 3.65 3.95 3kk7B1 THR 513 H 0.02 0.05 -0.36 -0.55 8.28 7.44 3kk7B1 THR 513 HA 0.02 0.15 0.89 -0.75 4.39 4.69 3kk7B1 THR 513 HB 0.03 -0.00 0.07 -0.04 4.32 4.38 3kk7B1 THR 513 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14 3kk7B1 SER 514 H 0.02 0.05 -0.01 -0.55 8.46 7.97 3kk7B1 SER 514 HA 0.06 0.08 0.52 -0.75 4.49 4.40 3kk7B1 SER 514 HB2 0.30 0.02 0.09 -0.04 3.95 4.32 3kk7B1 SER 514 HB3 0.30 0.11 -0.03 -0.04 3.93 4.27 3kk7B1 TYR 516 HA 0.14 -0.05 0.48 -0.75 4.56 4.38 3kk7B1 TYR 516 HB2 0.09 -0.05 0.09 -0.04 3.06 3.15 3kk7B1 TYR 516 HB3 0.06 0.02 -0.00 -0.04 2.98 3.01 3kk7B1 TYR 516 HD2 -0.34 0.03 -0.33 -0.04 7.15 6.47 3kk7B1 TYR 516 HE2 -0.29 0.07 -0.06 -0.04 6.85 6.54 3kk7B1 CYS 517 H 0.26 0.36 0.32 -0.55 8.50 8.90 3kk7B1 CYS 517 HA -0.10 0.25 0.87 -0.75 4.58 4.84 3kk7B1 CYS 517 HB2 0.06 0.09 -0.24 -0.04 2.97 2.85 3kk7B1 CYS 517 HB3 0.13 -0.04 -0.18 -0.04 2.97 2.84 3kk7B1 PHE 518 H 0.05 0.85 0.36 -0.55 8.34 9.04 3kk7B1 PHE 518 HA 0.18 0.23 1.05 -0.75 4.62 5.33 3kk7B1 PHE 518 HB2 0.09 0.04 0.16 -0.04 3.15 3.40 3kk7B1 PHE 518 HB3 0.09 -0.04 0.04 -0.04 3.06 3.12 3kk7B1 PHE 518 HD2 0.23 0.05 -0.04 -0.04 7.28 7.48 3kk7B1 PHE 518 HE2 0.23 -0.02 -0.11 -0.04 7.38 7.44 3kk7B1 PHE 518 HZ -0.03 -0.02 -0.11 -0.04 7.32 7.12 3kk7B1 ALA 519 H 0.22 0.65 0.40 -0.55 8.40 9.12 3kk7B1 ALA 519 HA -0.18 0.40 1.11 -0.75 4.34 4.91 3kk7B1 ALA 519 HB3 -0.08 -0.04 -0.11 -0.04 1.41 1.14 3kk7B1 TYR 520 H -0.48 0.60 0.30 -0.55 8.29 8.15 3kk7B1 TYR 520 HA -0.61 0.04 0.42 -0.75 4.56 3.66 3kk7B1 TYR 520 HB2 -0.09 0.06 0.17 -0.04 3.06 3.16 3kk7B1 TYR 520 HB3 -0.04 0.04 0.08 -0.04 2.98 3.02 3kk7B1 TYR 520 HD2 -0.09 0.17 -0.25 -0.04 7.15 6.95 3kk7B1 TYR 520 HE2 -0.16 -0.00 -0.12 -0.04 6.85 6.53 3kk7B1 TYR 521 H -1.05 0.16 0.15 -0.55 8.29 7.00 3kk7B1 TYR 521 HA -0.35 0.16 0.64 -0.75 4.56 4.26 3kk7B1 TYR 521 HB2 -0.26 0.03 0.08 -0.04 3.06 2.87 3kk7B1 TYR 521 HB3 -0.06 -0.02 0.09 -0.04 2.98 2.95 3kk7B1 TYR 521 HD2 0.01 -0.03 -0.15 -0.04 7.15 6.94 3kk7B1 TYR 521 HE2 0.03 0.03 -0.04 -0.04 6.85 6.83 3kk7B1 ASP 522 H -0.84 0.75 0.35 -0.55 8.40 8.12 3kk7B1 ASP 522 HA 0.09 0.04 0.40 -0.75 4.63 4.40 3kk7B1 ASP 522 HB2 -0.50 -0.03 0.01 -0.04 2.71 2.15 3kk7B1 ASP 522 HB3 -0.46 0.04 0.24 -0.04 2.70 2.48 3kk7B1 ASP 523 H 0.12 0.63 0.22 -0.55 8.40 8.82 3kk7B1 ASP 523 HA 0.11 0.11 0.62 -0.75 4.63 4.71 3kk7B1 ASP 523 HB2 0.35 0.10 -0.11 -0.04 2.71 3.01 3kk7B1 ASP 523 HB3 0.30 0.02 0.09 -0.04 2.70 3.07 3kk7B1 ASP 524 H 0.11 0.21 0.07 -0.55 8.40 8.23 3kk7B1 ASP 524 HA 0.05 0.08 0.25 -0.75 4.63 4.26 3kk7B1 ASP 524 HB2 0.08 0.01 0.09 -0.04 2.71 2.85 3kk7B1 ASP 524 HB3 0.05 -0.00 0.03 -0.04 2.70 2.73 3kk7B1 TYR 525 H 0.25 0.05 -0.54 -0.55 8.29 7.50 3kk7B1 TYR 525 HA 0.04 0.02 0.26 -0.75 4.56 4.12 3kk7B1 TYR 525 HB2 0.02 0.03 0.01 -0.04 3.06 3.08 3kk7B1 TYR 525 HB3 0.05 -0.06 0.01 -0.04 2.98 2.94 3kk7B1 TYR 525 HD2 0.08 0.02 -0.16 -0.04 7.15 7.05 3kk7B1 TYR 525 HE2 0.14 0.05 -0.35 -0.04 6.85 6.64 3kk7B1 ILE 526 H -0.36 0.47 -0.16 -0.55 8.25 7.65 3kk7B1 ILE 526 HA -0.34 0.11 0.46 -0.75 4.18 3.65 3kk7B1 ILE 526 HB -0.19 0.09 0.18 -0.04 1.89 1.94 3kk7B1 ILE 526 HG12 -0.48 0.08 0.06 -0.04 1.49 1.11 3kk7B1 ILE 526 HG13 -0.91 -0.11 0.07 -0.04 1.21 0.22 3kk7B1 ILE 526 HG23 -0.02 -0.01 0.02 -0.04 0.93 0.87 3kk7B1 ILE 526 HD13 0.16 0.06 0.10 -0.04 0.88 1.17 3kk7B1 PRO 527 HA -0.16 0.06 0.44 -0.51 4.44 4.26 3kk7B1 PRO 527 HB2 -0.11 -0.08 -0.06 -0.04 2.28 1.99 3kk7B1 PRO 527 HB3 -0.31 0.06 -0.05 -0.04 2.02 1.68 3kk7B1 PRO 527 HG2 -0.08 0.09 0.12 -0.04 2.03 2.12 3kk7B1 PRO 527 HG3 -0.20 0.06 -0.01 -0.04 2.03 1.83 3kk7B1 PRO 527 HD2 -0.16 0.17 0.07 -0.04 3.68 3.71 3kk7B1 PRO 527 HD3 -0.81 0.13 0.06 -0.04 3.65 2.99 3kk7B1 ASP 528 H 0.01 0.58 -0.20 -0.55 8.40 8.24 3kk7B1 ASP 528 HA 0.07 -0.13 0.50 -0.75 4.63 4.31 3kk7B1 ASP 528 HB2 0.08 0.09 0.12 -0.04 2.71 2.96 3kk7B1 ASP 528 HB3 0.08 0.06 0.01 -0.04 2.70 2.80 3kk7B1 ALA 529 H 0.12 0.52 -0.19 -0.55 8.40 8.31 3kk7B1 ALA 529 HA 0.36 0.05 0.45 -0.75 4.34 4.44 3kk7B1 ALA 529 HB3 0.27 0.05 0.21 -0.04 1.41 1.90 3kk7B1 TYR 530 H 0.28 0.26 -0.20 -0.55 8.29 8.08 3kk7B1 TYR 530 HA 0.13 0.13 0.60 -0.75 4.56 4.66 3kk7B1 TYR 530 HB2 0.01 0.01 0.13 -0.04 3.06 3.17 3kk7B1 TYR 530 HB3 0.18 -0.03 0.06 -0.04 2.98 3.15 3kk7B1 TYR 530 HD2 0.03 0.15 0.01 -0.04 7.15 7.30 3kk7B1 TYR 530 HE2 -0.01 0.01 0.02 -0.04 6.85 6.83 3kk7B1 GLY 531 H 0.17 0.35 -0.41 -0.55 8.43 7.99 3kk7B1 GLY 531 HA2 0.12 0.04 0.34 -0.51 4.01 3.99 3kk7B1 GLY 531 HA3 0.15 -0.06 0.50 -0.51 4.01 4.09 3kk7B1 ILE 532 H 0.10 0.50 0.01 -0.55 8.25 8.32 3kk7B1 ILE 532 HA 0.16 0.49 0.97 -0.75 4.18 5.03 3kk7B1 ILE 532 HB 0.32 -0.03 0.11 -0.04 1.89 2.25 3kk7B1 ILE 532 HG12 0.03 0.09 0.07 -0.04 1.49 1.63 3kk7B1 ILE 532 HG13 -0.14 -0.08 -0.17 -0.04 1.21 0.77 3kk7B1 ILE 532 HG23 -0.03 0.07 -0.26 -0.04 0.93 0.68 3kk7B1 ILE 532 HD13 -0.23 0.01 -0.05 -0.04 0.88 0.57 3kk7B1 LEU 533 H 0.04 0.15 -0.13 -0.55 8.37 7.88 3kk7B1 LEU 533 HA -0.09 0.07 0.23 -0.75 4.35 3.81 3kk7B1 LEU 533 HB2 -0.01 -0.02 -0.02 -0.04 1.64 1.55 3kk7B1 LEU 533 HB3 0.01 0.01 0.02 -0.04 1.64 1.64 3kk7B1 LEU 533 HG -0.02 0.04 -0.18 -0.04 1.64 1.44 3kk7B1 LEU 533 HD13 -0.05 0.01 0.02 -0.04 0.93 0.87 3kk7B1 LEU 533 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 3kk7B1 ASP 534 H 0.05 0.11 -0.20 -0.55 8.40 7.81 3kk7B1 ASP 534 HA 0.02 0.04 0.36 -0.75 4.63 4.30 3kk7B1 ASP 534 HB2 0.07 0.05 0.02 -0.04 2.71 2.81 3kk7B1 ASP 534 HB3 0.06 0.08 -0.04 -0.04 2.70 2.75 3kk7B1 TRP 535 H 0.24 0.09 -0.31 -0.55 7.97 7.44 3kk7B1 TRP 535 HA 0.00 0.06 0.40 -0.75 4.62 4.33 3kk7B1 TRP 535 HB2 0.05 0.06 0.20 -0.04 3.23 3.50 3kk7B1 TRP 535 HB3 -0.08 0.07 0.23 -0.04 3.23 3.41 3kk7B1 TRP 535 HD1 0.05 -0.03 -0.03 -0.04 7.22 7.18 3kk7B1 TRP 535 HE1 -0.18 0.16 -0.05 -0.04 10.20 10.08 3kk7B1 TRP 535 HE3 -0.32 0.04 -0.00 -0.04 7.59 7.27 3kk7B1 TRP 535 HZ2 -0.17 0.12 -0.00 -0.04 7.44 7.34 3kk7B1 TRP 535 HZ3 -0.29 -0.05 -0.08 -0.04 7.13 6.68 3kk7B1 TRP 535 HH2 0.12 -0.04 -0.08 -0.04 7.19 7.15 3kk7B1 VAL 536 H -0.15 0.89 0.09 -0.55 8.24 8.53 3kk7B1 VAL 536 HA -0.86 0.05 0.27 -0.75 4.13 2.85 3kk7B1 VAL 536 HB -0.29 -0.07 0.03 -0.04 2.12 1.75 3kk7B1 VAL 536 HG13 -0.43 -0.01 -0.13 -0.04 0.97 0.36 3kk7B1 VAL 536 HG23 -0.55 0.02 -0.01 -0.04 0.95 0.37 3kk7B1 ASN 537 H -0.16 0.63 -0.24 -0.55 8.53 8.21 3kk7B1 ASN 537 HA -0.23 -0.06 0.32 -0.75 4.76 4.04 3kk7B1 ASN 537 HB2 -0.06 0.13 0.14 -0.04 2.88 3.06 3kk7B1 ASN 537 HB3 -0.06 -0.07 -0.01 -0.04 2.79 2.60 3kk7B1 ASN 537 HD21 -0.03 -0.11 -0.05 -0.04 7.03 6.80 3kk7B1 ASN 537 HD22 -0.03 -0.01 -0.06 -0.04 7.74 7.60 3kk7B1 GLY 538 H -0.06 0.37 -0.21 -0.55 8.43 7.99 3kk7B1 GLY 538 HA2 -0.04 -0.04 0.45 -0.51 4.01 3.87 3kk7B1 GLY 538 HA3 0.00 -0.06 0.31 -0.51 4.01 3.76 3kk7B1 ILE 539 H -0.26 0.50 -0.35 -0.55 8.25 7.60 3kk7B1 ILE 539 HA -0.14 0.05 0.58 -0.75 4.18 3.92 3kk7B1 ILE 539 HB -0.37 0.01 0.07 -0.04 1.89 1.56 3kk7B1 ILE 539 HG12 -0.31 0.01 -0.02 -0.04 1.49 1.13 3kk7B1 ILE 539 HG13 -0.69 0.11 -0.03 -0.04 1.21 0.56 3kk7B1 ILE 539 HG23 -0.22 0.05 -0.19 -0.04 0.93 0.53 3kk7B1 ILE 539 HD13 -0.98 -0.03 -0.07 -0.04 0.88 -0.24 3kk7B1 PRO 540 HA 0.01 0.01 0.48 -0.51 4.44 4.43 3kk7B1 PRO 540 HB2 0.15 0.01 -0.01 -0.04 2.28 2.39 3kk7B1 PRO 540 HB3 0.02 -0.03 0.14 -0.04 2.02 2.11 3kk7B1 PRO 540 HG2 -0.40 0.04 0.12 -0.04 2.03 1.75 3kk7B1 PRO 540 HG3 -0.19 -0.01 0.13 -0.04 2.03 1.92 3kk7B1 PRO 540 HD2 -0.24 0.13 0.28 -0.04 3.68 3.81 3kk7B1 PRO 540 HD3 -0.11 0.20 0.31 -0.04 3.65 4.01 3kk7B1 ILE 541 H 0.08 0.06 0.22 -0.55 8.25 8.06 3kk7B1 ILE 541 HA 0.21 0.33 0.82 -0.75 4.18 4.78 3kk7B1 ILE 541 HB 0.11 -0.08 0.22 -0.04 1.89 2.10 3kk7B1 ILE 541 HG12 0.28 0.04 -0.02 -0.04 1.49 1.75 3kk7B1 ILE 541 HG13 0.10 0.09 0.06 -0.04 1.21 1.42 3kk7B1 ILE 541 HG23 0.17 -0.03 -0.09 -0.04 0.93 0.94 3kk7B1 ILE 541 HD13 0.20 -0.03 0.02 -0.04 0.88 1.03 3kk7B1 LYS 542 H 0.28 0.64 0.28 -0.55 8.42 9.08 3kk7B1 LYS 542 HA 0.03 -0.02 0.59 -0.75 4.32 4.17 3kk7B1 LYS 542 HB2 -0.03 0.04 -0.15 -0.04 1.87 1.69 3kk7B1 LYS 542 HB3 -0.05 0.04 0.04 -0.04 1.79 1.77 3kk7B1 LYS 542 HG2 -0.11 0.14 -0.16 -0.04 1.46 1.29 3kk7B1 LYS 542 HG3 -0.11 -0.08 0.07 -0.04 1.46 1.30 3kk7B1 LYS 542 HD2 -0.51 -0.02 -0.02 -0.04 1.69 1.10 3kk7B1 LYS 542 HD3 -0.76 0.04 -0.05 -0.04 1.68 0.87 3kk7B1 LYS 542 HE2 -0.17 0.02 -0.02 -0.04 2.99 2.77 3kk7B1 LYS 542 HE3 -0.15 -0.05 0.00 -0.04 2.99 2.75 3kk7B1 ALA 543 H -0.08 0.06 0.11 -0.55 8.40 7.94 3kk7B1 ALA 543 HA -0.66 0.08 0.45 -0.75 4.34 3.46 3kk7B1 ALA 543 HB3 -0.31 -0.00 0.06 -0.04 1.41 1.12 3kk7B1 VAL 544 H -1.63 0.28 0.23 -0.55 8.24 6.58 3kk7B1 VAL 544 HA -0.37 0.07 0.42 -0.75 4.13 3.49 3kk7B1 VAL 544 HB -0.74 0.02 0.02 -0.04 2.12 1.38 3kk7B1 VAL 544 HG13 -0.35 0.07 -0.07 -0.04 0.97 0.59 3kk7B1 VAL 544 HG23 -0.37 0.04 -0.14 -0.04 0.95 0.43 3kk7B1 THR 545 H -0.27 0.10 0.02 -0.55 8.28 7.57 3kk7B1 THR 545 HA -0.25 0.17 0.46 -0.75 4.39 4.02 3kk7B1 THR 545 HB -0.15 0.12 0.13 -0.04 4.32 4.37 3kk7B1 THR 545 HG23 -0.15 0.02 0.01 -0.04 1.22 1.06 3kk7B1 THR 547 HA -1.54 0.03 0.26 -0.75 4.39 2.38 3kk7B1 THR 547 HB -0.19 -0.08 0.02 -0.04 4.32 4.04 3kk7B1 THR 547 HG23 -0.14 0.02 -0.18 -0.04 1.22 0.87 3kk7B1 THR 548 H -0.26 0.07 -0.69 -0.55 8.28 6.85 3kk7B1 THR 548 HA -0.13 0.05 0.27 -0.75 4.39 3.83 3kk7B1 THR 548 HB -0.20 -0.03 0.02 -0.04 4.32 4.08 3kk7B1 THR 548 HG23 -0.04 0.03 -0.17 -0.04 1.22 1.00 3kk7B1 LEU 549 H -0.29 0.43 0.10 -0.55 8.37 8.06 3kk7B1 LEU 549 HA -0.26 0.10 0.32 -0.75 4.35 3.75 3kk7B1 LEU 549 HB2 -0.31 0.16 -0.01 -0.04 1.64 1.44 3kk7B1 LEU 549 HB3 -0.27 -0.06 -0.07 -0.04 1.64 1.19 3kk7B1 LEU 549 HG -0.25 -0.01 -0.24 -0.04 1.64 1.10 3kk7B1 LEU 549 HD13 -0.71 0.01 -0.13 -0.04 0.93 0.05 3kk7B1 LEU 549 HD23 -0.55 -0.01 -0.16 -0.04 0.89 0.13 3kk7B1 TYR 550 H -0.38 0.11 -0.19 -0.55 8.29 7.28 3kk7B1 TYR 550 HA 0.01 0.17 0.46 -0.75 4.56 4.45 3kk7B1 TYR 550 HB2 -0.00 0.03 0.07 -0.04 3.06 3.12 3kk7B1 TYR 550 HB3 -0.03 -0.05 -0.01 -0.04 2.98 2.85 3kk7B1 TYR 550 HD2 -0.02 0.02 -0.26 -0.04 7.15 6.85 3kk7B1 TYR 550 HE2 0.01 -0.02 -0.08 -0.04 6.85 6.71 3kk7B1 GLN 551 H -0.13 0.45 -0.24 -0.55 8.47 8.01 3kk7B1 GLN 551 HA 0.15 0.08 0.70 -0.75 4.36 4.53 3kk7B1 GLN 551 HB2 -0.05 0.06 0.03 -0.04 2.15 2.14 3kk7B1 GLN 551 HB3 0.02 -0.06 -0.00 -0.04 2.02 1.94 3kk7B1 GLN 551 HG2 0.16 -0.04 -0.02 -0.04 2.40 2.46 3kk7B1 GLN 551 HG3 -0.02 0.06 -0.03 -0.04 2.39 2.36 3kk7B1 GLN 551 HE21 0.04 -0.04 -0.05 -0.04 6.97 6.87 3kk7B1 GLN 551 HE22 0.15 -0.01 -0.04 -0.04 7.69 7.74 3kk7B1 ARG 552 H 0.11 0.34 -0.20 -0.55 8.46 8.16 3kk7B1 ARG 552 HA -0.01 0.16 0.88 -0.75 4.34 4.60 3kk7B1 ARG 552 HB2 0.10 0.20 0.06 -0.04 1.90 2.22 3kk7B1 ARG 552 HB3 -0.13 -0.04 0.07 -0.04 1.80 1.66 3kk7B1 ARG 552 HG2 -0.02 0.01 -0.14 -0.04 1.67 1.48 3kk7B1 ARG 552 HG3 -0.00 -0.11 -0.32 -0.04 1.67 1.20 3kk7B1 ARG 552 HD2 -0.02 -0.08 -0.06 -0.04 3.22 3.03 3kk7B1 ARG 552 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 3kk7B1 TYR 553 H 0.20 0.30 0.00 -0.55 8.29 8.24 3kk7B1 TYR 553 HA 0.03 0.22 0.88 -0.75 4.56 4.94 3kk7B1 TYR 553 HB2 -0.02 0.14 -0.03 -0.04 3.06 3.11 3kk7B1 TYR 553 HB3 0.02 -0.02 -0.21 -0.04 2.98 2.73 3kk7B1 TYR 553 HD2 -0.02 0.09 -0.16 -0.04 7.15 7.02 3kk7B1 TYR 553 HE2 0.03 -0.02 -0.28 -0.04 6.85 6.54 3kk7B1 LYS 554 H 0.14 0.25 0.16 -0.55 8.42 8.42 3kk7B1 LYS 554 HA -0.03 0.12 0.81 -0.75 4.32 4.46 3kk7B1 LYS 554 HB2 0.20 0.01 0.26 -0.04 1.87 2.31 3kk7B1 LYS 554 HB3 -0.04 -0.05 0.07 -0.04 1.79 1.73 3kk7B1 LYS 554 HG2 0.07 0.04 -0.11 -0.04 1.46 1.42 3kk7B1 LYS 554 HG3 0.14 0.01 0.07 -0.04 1.46 1.64 3kk7B1 LYS 554 HD2 0.13 -0.05 0.05 -0.04 1.69 1.78 3kk7B1 LYS 554 HD3 0.01 0.02 0.11 -0.04 1.68 1.78 3kk7B1 LYS 554 HE2 0.06 0.08 -0.05 -0.04 2.99 3.04 3kk7B1 LYS 554 HE3 0.09 -0.03 -0.00 -0.04 2.99 3.01 3kk7B1 ILE 555 H -0.18 0.23 0.11 -0.55 8.25 7.86 3kk7B1 ILE 555 HA 0.02 0.31 0.81 -0.75 4.18 4.56 3kk7B1 ILE 555 HB -0.02 0.07 -0.05 -0.04 1.89 1.85 3kk7B1 ILE 555 HG12 0.07 0.02 -0.29 -0.04 1.49 1.24 3kk7B1 ILE 555 HG13 0.06 0.03 -0.45 -0.04 1.21 0.81 3kk7B1 ILE 555 HG23 0.16 -0.04 -0.34 -0.04 0.93 0.67 3kk7B1 ILE 555 HD13 0.06 -0.00 -0.25 -0.04 0.88 0.64 3kk7B1 TYR 556 H 0.22 0.80 0.37 -0.55 8.29 9.12 3kk7B1 TYR 556 HA -0.13 -0.10 1.06 -0.75 4.56 4.63 3kk7B1 TYR 556 HB2 0.33 0.09 0.10 -0.04 3.06 3.54 3kk7B1 TYR 556 HB3 -0.02 -0.01 -0.00 -0.04 2.98 2.91 3kk7B1 TYR 556 HD2 -0.10 0.01 -0.03 -0.04 7.15 6.99 3kk7B1 TYR 556 HE2 -0.12 0.03 -0.09 -0.04 6.85 6.63 3kk7B1 GLY 557 H -0.42 -0.01 0.18 -0.55 8.43 7.63 3kk7B1 GLY 557 HA2 0.07 0.25 0.78 -0.51 4.01 4.60 3kk7B1 GLY 557 HA3 -0.84 0.02 0.34 -0.51 4.01 3.02 3kk7B1 LEU 558 H 0.26 0.59 0.31 -0.55 8.37 8.99 3kk7B1 LEU 558 HA 0.10 0.09 0.51 -0.75 4.35 4.30 3kk7B1 LEU 558 HB2 -0.05 0.06 0.11 -0.04 1.64 1.73 3kk7B1 LEU 558 HB3 -0.63 0.01 0.07 -0.04 1.64 1.05 3kk7B1 LEU 558 HG -0.04 0.04 -0.02 -0.04 1.64 1.59 3kk7B1 LEU 558 HD13 -0.64 0.01 -0.06 -0.04 0.93 0.19 3kk7B1 LEU 558 HD23 -0.46 -0.00 -0.18 -0.04 0.89 0.21