============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 97 rings ring int. center anis. iso. HIS 5 0.900 69.036 18.037 -12.550 -99.200 -91.000 TYR 6 0.840 66.192 21.781 -6.168 -99.200 -91.000 TRP 8 1.040 65.173 16.461 -3.790 -99.200 -91.000 TRP6 8 1.020 63.026 17.372 -3.710 -99.200 -91.000 TYR 12 0.840 58.077 4.468 4.643 -99.200 -91.000 PHE 14 1.000 63.808 2.377 12.340 -99.200 -91.000 TRP 15 1.040 63.537 12.774 12.299 -99.200 -91.000 TRP6 15 1.020 65.783 13.070 11.754 -99.200 -91.000 PHE 31 1.000 59.773 14.971 9.475 -99.200 -91.000 HIS 53 0.900 62.912 -1.528 1.326 -99.200 -91.000 HIS 60 0.900 49.898 18.945 -5.943 -99.200 -91.000 TRP 61 1.040 55.918 19.284 -8.043 -99.200 -91.000 TRP6 61 1.020 57.854 18.765 -6.845 -99.200 -91.000 HIS 62 0.900 48.632 23.093 -1.516 -99.200 -91.000 TRP 71 1.040 54.062 16.453 -18.551 -99.200 -91.000 TRP6 71 1.020 56.215 16.601 -17.571 -99.200 -91.000 PHE 89 1.000 57.229 11.158 -13.665 -99.200 -91.000 PHE 90 1.000 65.148 13.346 -15.230 -99.200 -91.000 TYR 91 0.840 57.234 14.625 -10.179 -99.200 -91.000 PHE 93 1.000 57.886 22.209 -10.748 -99.200 -91.000 PHE 101 1.000 53.803 29.464 -4.624 -99.200 -91.000 PHE 102 1.000 51.929 23.497 1.353 -99.200 -91.000 TYR 103 0.840 59.125 19.240 -1.189 -99.200 -91.000 HIS 104 0.900 50.481 17.967 -0.736 -99.200 -91.000 HIS 106 0.900 47.242 15.036 -3.966 -99.200 -91.000 TYR 116 0.840 55.377 17.202 6.316 -99.200 -91.000 PHE 131 1.000 56.067 42.059 0.916 -99.200 -91.000 HIS 132 0.900 63.809 47.007 3.613 -99.200 -91.000 TYR 133 0.840 61.219 40.557 2.864 -99.200 -91.000 TRP 144 1.040 54.809 12.269 14.846 -99.200 -91.000 TRP6 144 1.020 55.435 11.409 12.769 -99.200 -91.000 TRP 145 1.040 47.251 11.307 14.206 -99.200 -91.000 TRP6 145 1.020 47.275 13.102 12.687 -99.200 -91.000 HIS 146 0.900 53.514 9.668 19.719 -99.200 -91.000 HIS 150 0.900 52.714 1.812 6.105 -99.200 -91.000 TRP 163 1.040 38.513 10.786 13.867 -99.200 -91.000 TRP6 163 1.020 38.706 11.662 11.714 -99.200 -91.000 PHE 178 1.000 52.971 12.153 23.400 -99.200 -91.000 TYR 186 0.840 55.769 30.885 31.572 -99.200 -91.000 TYR 204 0.840 63.966 27.086 12.368 -99.200 -91.000 PHE 206 1.000 59.996 31.532 14.186 -99.200 -91.000 HIS 207 0.900 68.542 32.131 17.090 -99.200 -91.000 TYR 214 0.840 64.117 40.009 11.598 -99.200 -91.000 PHE 229 1.000 53.002 32.522 13.818 -99.200 -91.000 HIS 234 0.900 57.188 40.843 19.064 -99.200 -91.000 TYR 245 0.840 52.885 40.412 -3.893 -99.200 -91.000 PHE 249 1.000 44.247 41.263 7.275 -99.200 -91.000 TYR 250 0.840 49.843 46.864 11.239 -99.200 -91.000 TYR 257 0.840 40.839 27.613 8.633 -99.200 -91.000 TYR 262 0.840 47.133 33.432 5.297 -99.200 -91.000 TYR 276 0.840 59.121 39.944 23.488 -99.200 -91.000 TRP 277 1.040 56.545 31.888 26.046 -99.200 -91.000 TRP6 277 1.020 57.719 29.907 25.704 -99.200 -91.000 HIS 286 0.900 36.689 19.833 23.460 -99.200 -91.000 TYR 298 0.840 63.164 41.299 20.282 -99.200 -91.000 TRP 317 1.040 36.583 24.104 20.912 -99.200 -91.000 TRP6 317 1.020 35.149 23.156 19.322 -99.200 -91.000 PHE 320 1.000 33.332 27.102 14.345 -99.200 -91.000 PHE 326 1.000 42.935 35.949 9.442 -99.200 -91.000 TYR 328 0.840 32.997 36.106 6.466 -99.200 -91.000 PHE 343 1.000 27.036 32.556 -13.428 -99.200 -91.000 PHE 348 1.000 24.455 26.273 -7.467 -99.200 -91.000 TYR 359 0.840 33.092 -0.547 3.961 -99.200 -91.000 TRP 362 1.040 33.961 12.986 5.176 -99.200 -91.000 TRP6 362 1.020 32.798 14.832 6.036 -99.200 -91.000 TYR 376 0.840 39.810 10.402 -13.355 -99.200 -91.000 TYR 382 0.840 47.682 8.421 -25.799 -99.200 -91.000 HIS 386 0.900 35.214 0.367 -23.273 -99.200 -91.000 PHE 388 1.000 37.127 8.986 -17.396 -99.200 -91.000 PHE 397 1.000 22.992 21.874 -2.762 -99.200 -91.000 TYR 401 0.840 20.893 17.071 2.016 -99.200 -91.000 TYR 419 0.840 31.598 17.884 -11.286 -99.200 -91.000 PHE 421 1.000 34.920 22.762 -15.315 -99.200 -91.000 HIS 445 0.900 34.604 19.371 5.701 -99.200 -91.000 TRP 447 1.040 36.092 21.736 -0.248 -99.200 -91.000 TRP6 447 1.020 35.670 20.131 -1.911 -99.200 -91.000 HIS 448 0.900 45.387 23.051 -3.379 -99.200 -91.000 HIS 450 0.900 45.880 18.990 -6.906 -99.200 -91.000 HIS 452 0.900 42.533 25.444 -12.925 -99.200 -91.000 PHE 454 1.000 40.057 28.966 -5.014 -99.200 -91.000 TRP 455 1.040 39.957 36.754 -9.116 -99.200 -91.000 TRP6 455 1.020 40.000 35.980 -11.324 -99.200 -91.000 TYR 459 0.840 34.823 33.183 2.822 -99.200 -91.000 PHE 464 1.000 24.548 31.404 -3.901 -99.200 -91.000 PHE 486 1.000 34.558 30.257 8.450 -99.200 -91.000 TYR 488 0.840 24.990 23.226 10.943 -99.200 -91.000 TRP 490 1.040 26.333 30.800 1.216 -99.200 -91.000 TRP6 490 1.020 27.304 32.601 0.061 -99.200 -91.000 PHE 495 1.000 37.729 26.954 -11.794 -99.200 -91.000 TRP 503 1.040 44.098 21.093 -14.252 -99.200 -91.000 TRP6 503 1.020 46.441 21.053 -14.133 -99.200 -91.000 PHE 505 1.000 37.297 22.775 -5.660 -99.200 -91.000 HIS 506 0.900 42.785 17.746 -2.504 -99.200 -91.000 HIS 508 0.900 45.921 20.408 1.530 -99.200 -91.000 HIS 512 0.900 37.381 15.499 6.490 -99.200 -91.000 HIS 514 0.900 42.260 6.334 3.127 -99.200 -91.000 PHE 521 1.000 36.253 21.252 -10.778 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aozA1 SER 1 HA -0.01 -0.09 0.11 -0.75 4.49 3.74 1aozA1 SER 1 HB2 -0.02 -0.05 -0.09 -0.04 3.95 3.75 1aozA1 SER 1 HB3 -0.02 0.14 -0.27 -0.04 3.93 3.74 1aozA1 GLN 2 H -0.02 0.06 0.12 -0.55 8.47 8.08 1aozA1 GLN 2 HA -0.02 0.19 0.82 -0.75 4.36 4.59 1aozA1 GLN 2 HB2 -0.02 -0.05 -0.06 -0.04 2.15 1.98 1aozA1 GLN 2 HB3 -0.03 0.05 0.06 -0.04 2.02 2.06 1aozA1 GLN 2 HG2 -0.01 -0.03 -0.09 -0.04 2.40 2.22 1aozA1 GLN 2 HG3 -0.01 -0.01 -0.03 -0.04 2.39 2.30 1aozA1 GLN 2 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.86 1aozA1 GLN 2 HE22 -0.01 -0.02 -0.08 -0.04 7.69 7.54 1aozA1 ILE 3 H -0.04 0.19 0.16 -0.55 8.25 8.01 1aozA1 ILE 3 HA -0.07 0.23 0.85 -0.75 4.18 4.44 1aozA1 ILE 3 HB -0.03 -0.03 0.14 -0.04 1.89 1.93 1aozA1 ILE 3 HG12 -0.06 0.02 -0.01 -0.04 1.49 1.40 1aozA1 ILE 3 HG13 -0.04 -0.00 -0.21 -0.04 1.21 0.91 1aozA1 ILE 3 HG23 -0.05 -0.01 -0.22 -0.04 0.93 0.62 1aozA1 ILE 3 HD13 -0.04 -0.00 -0.04 -0.04 0.88 0.76 1aozA1 ARG 4 H -0.09 0.76 0.26 -0.55 8.46 8.83 1aozA1 ARG 4 HA -0.11 0.11 0.80 -0.75 4.34 4.38 1aozA1 ARG 4 HB2 0.01 -0.05 0.21 -0.04 1.90 2.03 1aozA1 ARG 4 HB3 0.02 0.03 0.04 -0.04 1.80 1.86 1aozA1 ARG 4 HG2 -0.04 0.04 -0.10 -0.04 1.67 1.54 1aozA1 ARG 4 HG3 0.03 0.01 0.01 -0.04 1.67 1.68 1aozA1 ARG 4 HD2 0.01 0.07 0.02 -0.04 3.22 3.28 1aozA1 ARG 4 HD3 -0.04 0.03 -0.21 -0.04 3.22 2.97 1aozA1 HIS 5 H -0.18 0.22 0.15 -0.55 8.41 8.06 1aozA1 HIS 5 HA -0.16 0.32 0.98 -0.75 4.63 5.02 1aozA1 HIS 5 HB2 -0.11 -0.04 -0.10 -0.04 3.26 2.97 1aozA1 HIS 5 HB3 -0.15 -0.02 0.08 -0.04 3.20 3.06 1aozA1 HIS 5 HD2 -0.09 0.10 -0.46 -0.04 6.97 6.48 1aozA1 HIS 5 HE1 0.13 -0.04 -0.08 -0.04 7.75 7.72 1aozA1 TYR 6 H -0.06 0.74 0.49 -0.55 8.29 8.91 1aozA1 TYR 6 HA -0.04 0.15 0.83 -0.75 4.56 4.75 1aozA1 TYR 6 HB2 -0.80 -0.03 0.07 -0.04 3.06 2.26 1aozA1 TYR 6 HB3 -0.94 -0.01 -0.04 -0.04 2.98 1.96 1aozA1 TYR 6 HD2 -0.05 0.05 -0.12 -0.04 7.15 6.99 1aozA1 TYR 6 HE2 0.01 0.04 -0.09 -0.04 6.85 6.77 1aozA1 LYS 7 H 0.14 0.32 0.10 -0.55 8.42 8.43 1aozA1 LYS 7 HA 0.05 0.22 0.85 -0.75 4.32 4.68 1aozA1 LYS 7 HB2 0.08 0.00 -0.21 -0.04 1.87 1.69 1aozA1 LYS 7 HB3 0.10 -0.00 0.14 -0.04 1.79 1.99 1aozA1 LYS 7 HG2 0.06 0.05 0.05 -0.04 1.46 1.58 1aozA1 LYS 7 HG3 0.06 -0.02 -0.02 -0.04 1.46 1.45 1aozA1 LYS 7 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.66 1aozA1 LYS 7 HD3 0.09 -0.01 -0.12 -0.04 1.68 1.60 1aozA1 LYS 7 HE2 0.04 0.00 -0.08 -0.04 2.99 2.91 1aozA1 LYS 7 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 1aozA1 TRP 8 H 0.20 0.73 0.33 -0.55 7.97 8.68 1aozA1 TRP 8 HA 0.06 0.18 1.02 -0.75 4.62 5.13 1aozA1 TRP 8 HB2 0.08 0.00 -0.04 -0.04 3.23 3.23 1aozA1 TRP 8 HB3 0.05 -0.01 -0.16 -0.04 3.23 3.07 1aozA1 TRP 8 HD1 0.12 0.24 -0.26 -0.04 7.22 7.28 1aozA1 TRP 8 HE1 0.19 0.05 -0.11 -0.04 10.20 10.28 1aozA1 TRP 8 HE3 0.04 -0.05 -0.20 -0.04 7.59 7.34 1aozA1 TRP 8 HZ2 -0.25 0.08 -0.25 -0.04 7.44 6.99 1aozA1 TRP 8 HZ3 -0.34 -0.02 -0.21 -0.04 7.13 6.52 1aozA1 TRP 8 HH2 -0.74 0.04 -0.20 -0.04 7.19 6.25 1aozA1 GLU 9 H 0.14 0.13 0.22 -0.55 8.60 8.54 1aozA1 GLU 9 HA 0.11 0.34 1.15 -0.75 4.29 5.13 1aozA1 GLU 9 HB2 0.04 -0.10 0.11 -0.04 2.09 2.10 1aozA1 GLU 9 HB3 0.03 0.08 -0.07 -0.04 1.99 1.98 1aozA1 GLU 9 HG2 0.06 0.04 -0.11 -0.04 2.34 2.30 1aozA1 GLU 9 HG3 0.09 -0.08 -0.24 -0.04 2.34 2.08 1aozA1 VAL 10 H 0.04 0.49 0.30 -0.55 8.24 8.51 1aozA1 VAL 10 HA -0.06 0.33 0.92 -0.75 4.13 4.57 1aozA1 VAL 10 HB -0.04 -0.12 0.07 -0.04 2.12 1.99 1aozA1 VAL 10 HG13 -0.12 0.01 -0.18 -0.04 0.97 0.64 1aozA1 VAL 10 HG23 0.05 0.01 -0.14 -0.04 0.95 0.83 1aozA1 GLU 11 H -0.11 0.77 0.28 -0.55 8.60 9.00 1aozA1 GLU 11 HA -0.11 0.05 0.58 -0.75 4.29 4.06 1aozA1 GLU 11 HB2 -0.04 -0.01 -0.43 -0.04 2.09 1.57 1aozA1 GLU 11 HB3 -0.03 -0.05 -0.09 -0.04 1.99 1.77 1aozA1 GLU 11 HG2 0.01 0.15 -0.06 -0.04 2.34 2.40 1aozA1 GLU 11 HG3 -0.03 0.01 0.15 -0.04 2.34 2.43 1aozA1 TYR 12 H 0.03 0.10 0.20 -0.55 8.29 8.06 1aozA1 TYR 12 HA -0.06 0.23 0.95 -0.75 4.56 4.92 1aozA1 TYR 12 HB2 -0.05 -0.05 0.10 -0.04 3.06 3.02 1aozA1 TYR 12 HB3 -0.10 0.03 0.06 -0.04 2.98 2.93 1aozA1 TYR 12 HD2 -0.01 0.07 -0.10 -0.04 7.15 7.07 1aozA1 TYR 12 HE2 0.04 -0.02 -0.02 -0.04 6.85 6.80 1aozA1 MET 13 H 0.08 0.47 0.39 -0.55 8.47 8.87 1aozA1 MET 13 HA 0.01 0.08 0.68 -0.75 4.52 4.53 1aozA1 MET 13 HB2 0.14 0.04 0.07 -0.04 2.15 2.37 1aozA1 MET 13 HB3 0.05 0.05 -0.36 -0.04 2.03 1.72 1aozA1 MET 13 HG2 -0.01 0.00 -0.11 -0.04 2.63 2.46 1aozA1 MET 13 HG3 0.13 0.08 -0.38 -0.04 2.56 2.36 1aozA1 MET 13 HE3 -0.53 0.02 -0.40 -0.04 2.10 1.14 1aozA1 PHE 14 H 0.29 0.14 0.20 -0.55 8.34 8.41 1aozA1 PHE 14 HA 0.11 0.26 1.02 -0.75 4.62 5.25 1aozA1 PHE 14 HB2 0.07 -0.03 0.16 -0.04 3.15 3.31 1aozA1 PHE 14 HB3 0.04 0.03 0.07 -0.04 3.06 3.16 1aozA1 PHE 14 HD2 0.04 0.04 -0.01 -0.04 7.28 7.32 1aozA1 PHE 14 HE2 0.02 -0.00 -0.04 -0.04 7.38 7.32 1aozA1 PHE 14 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.24 1aozA1 TRP 15 H 0.26 0.70 0.40 -0.55 7.97 8.78 1aozA1 TRP 15 HA 0.01 0.09 0.47 -0.75 4.62 4.44 1aozA1 TRP 15 HB2 -0.06 0.06 -0.41 -0.04 3.23 2.78 1aozA1 TRP 15 HB3 -0.24 -0.01 -0.14 -0.04 3.23 2.80 1aozA1 TRP 15 HD1 -0.33 -0.03 -0.19 -0.04 7.22 6.63 1aozA1 TRP 15 HE1 0.16 0.20 -0.07 -0.04 10.20 10.44 1aozA1 TRP 15 HE3 0.04 0.12 0.09 -0.04 7.59 7.79 1aozA1 TRP 15 HZ2 0.06 0.12 0.06 -0.04 7.44 7.64 1aozA1 TRP 15 HZ3 0.04 -0.01 0.05 -0.04 7.13 7.17 1aozA1 TRP 15 HH2 0.04 0.00 0.05 -0.04 7.19 7.25 1aozA1 ALA 16 H -0.98 0.23 -0.03 -0.55 8.40 7.08 1aozA1 ALA 16 HA -0.11 0.40 0.73 -0.75 4.34 4.60 1aozA1 ALA 16 HB3 -0.21 -0.05 -0.24 -0.04 1.41 0.87 1aozA1 PRO 17 HA 0.12 0.27 0.40 -0.51 4.44 4.72 1aozA1 PRO 17 HB2 -0.81 -0.06 -0.11 -0.04 2.28 1.26 1aozA1 PRO 17 HB3 -0.16 0.23 -0.00 -0.04 2.02 2.05 1aozA1 PRO 17 HG2 -1.85 0.05 -0.07 -0.04 2.03 0.12 1aozA1 PRO 17 HG3 -0.36 0.05 -0.08 -0.04 2.03 1.60 1aozA1 PRO 17 HD2 -0.50 0.13 0.05 -0.04 3.68 3.32 1aozA1 PRO 17 HD3 -0.19 0.16 -0.36 -0.04 3.65 3.23 1aozA1 ASN 18 H -0.14 0.09 -0.32 -0.55 8.53 7.61 1aozA1 ASN 18 HA 0.03 0.63 0.96 -0.75 4.76 5.62 1aozA1 ASN 18 HB2 0.18 -0.08 -0.09 -0.04 2.88 2.85 1aozA1 ASN 18 HB3 0.09 -0.00 -0.31 -0.04 2.79 2.53 1aozA1 ASN 18 HD21 0.95 -0.01 -0.16 -0.04 7.03 7.77 1aozA1 ASN 18 HD22 0.34 0.01 -0.23 -0.04 7.74 7.81 1aozA1 CYS 19 H -0.07 0.48 -0.43 -0.55 8.50 7.93 1aozA1 CYS 19 HA -0.09 0.02 0.22 -0.75 4.58 3.96 1aozA1 CYS 19 HB2 0.02 0.19 -0.22 -0.04 2.97 2.92 1aozA1 CYS 19 HB3 -0.01 -0.01 0.22 -0.04 2.97 3.13 1aozA1 ASN 20 H -0.04 0.08 -0.51 -0.55 8.53 7.50 1aozA1 ASN 20 HA -0.05 0.14 0.80 -0.75 4.76 4.89 1aozA1 ASN 20 HB2 -0.16 -0.07 -0.02 -0.04 2.88 2.59 1aozA1 ASN 20 HB3 -0.29 0.04 -0.02 -0.04 2.79 2.48 1aozA1 ASN 20 HD21 0.31 0.01 -0.05 -0.04 7.03 7.26 1aozA1 ASN 20 HD22 0.15 0.31 -0.08 -0.04 7.74 8.08 1aozA1 GLU 21 H -0.04 0.13 0.07 -0.55 8.60 8.22 1aozA1 GLU 21 HA 0.01 0.21 0.62 -0.75 4.29 4.37 1aozA1 GLU 21 HB2 -0.04 -0.04 0.02 -0.04 2.09 2.00 1aozA1 GLU 21 HB3 -0.00 -0.03 0.09 -0.04 1.99 2.01 1aozA1 GLU 21 HG2 0.21 0.04 -0.20 -0.04 2.34 2.34 1aozA1 GLU 21 HG3 0.12 0.01 -0.04 -0.04 2.34 2.39 1aozA1 ASN 22 H 0.15 0.72 0.47 -0.55 8.53 9.32 1aozA1 ASN 22 HA 0.14 0.06 0.64 -0.75 4.76 4.85 1aozA1 ASN 22 HB2 0.28 0.03 -0.22 -0.04 2.88 2.92 1aozA1 ASN 22 HB3 0.50 0.08 0.01 -0.04 2.79 3.34 1aozA1 ASN 22 HD21 -0.02 0.19 -0.06 -0.04 7.03 7.09 1aozA1 ASN 22 HD22 0.10 -0.06 0.03 -0.04 7.74 7.76 1aozA1 ILE 23 H 0.08 0.11 0.23 -0.55 8.25 8.12 1aozA1 ILE 23 HA -0.04 0.31 1.34 -0.75 4.18 5.04 1aozA1 ILE 23 HB -0.17 0.03 0.11 -0.04 1.89 1.81 1aozA1 ILE 23 HG12 -0.12 -0.05 0.12 -0.04 1.49 1.40 1aozA1 ILE 23 HG13 -0.05 0.01 0.11 -0.04 1.21 1.24 1aozA1 ILE 23 HG23 -0.54 -0.02 -0.09 -0.04 0.93 0.24 1aozA1 ILE 23 HD13 -0.59 -0.02 -0.00 -0.04 0.88 0.23 1aozA1 VAL 24 H 0.05 0.53 0.33 -0.55 8.24 8.60 1aozA1 VAL 24 HA 0.09 0.28 0.84 -0.75 4.13 4.59 1aozA1 VAL 24 HB -0.11 -0.09 -0.14 -0.04 2.12 1.73 1aozA1 VAL 24 HG13 -0.46 0.01 -0.29 -0.04 0.97 0.20 1aozA1 VAL 24 HG23 -0.89 0.03 -0.04 -0.04 0.95 0.01 1aozA1 MET 25 H -0.02 0.62 0.24 -0.55 8.47 8.76 1aozA1 MET 25 HA -0.14 0.03 0.81 -0.75 4.52 4.46 1aozA1 MET 25 HB2 -0.08 -0.00 0.00 -0.04 2.15 2.03 1aozA1 MET 25 HB3 -0.11 -0.04 -0.05 -0.04 2.03 1.79 1aozA1 MET 25 HG2 -0.25 0.07 -0.19 -0.04 2.63 2.21 1aozA1 MET 25 HG3 -0.70 -0.06 -0.10 -0.04 2.56 1.66 1aozA1 MET 25 HE3 -0.15 0.01 0.02 -0.04 2.10 1.94 1aozA1 GLY 26 H -0.10 0.47 0.26 -0.55 8.43 8.51 1aozA1 GLY 26 HA2 -0.14 0.30 0.70 -0.51 4.01 4.36 1aozA1 GLY 26 HA3 -0.14 -0.04 0.13 -0.51 4.01 3.46 1aozA1 ILE 27 H -0.20 0.64 0.20 -0.55 8.25 8.34 1aozA1 ILE 27 HA -0.15 0.30 1.02 -0.75 4.18 4.59 1aozA1 ILE 27 HB -0.44 0.01 0.17 -0.04 1.89 1.60 1aozA1 ILE 27 HG12 -0.16 0.01 -0.16 -0.04 1.49 1.14 1aozA1 ILE 27 HG13 -0.19 0.03 -0.24 -0.04 1.21 0.77 1aozA1 ILE 27 HG23 -0.79 -0.00 -0.13 -0.04 0.93 -0.04 1aozA1 ILE 27 HD13 -0.36 -0.01 -0.16 -0.04 0.88 0.31 1aozA1 ASN 28 H -0.06 0.50 0.25 -0.55 8.53 8.67 1aozA1 ASN 28 HA -0.00 0.01 0.37 -0.75 4.76 4.39 1aozA1 ASN 28 HB2 -0.10 0.12 -0.18 -0.04 2.88 2.67 1aozA1 ASN 28 HB3 0.01 0.04 0.26 -0.04 2.79 3.06 1aozA1 ASN 28 HD21 0.39 0.42 0.31 -0.04 7.03 8.11 1aozA1 ASN 28 HD22 0.19 0.01 0.07 -0.04 7.74 7.97 1aozA1 GLY 29 H -0.06 0.06 -0.37 -0.55 8.43 7.52 1aozA1 GLY 29 HA2 -0.04 -0.03 0.16 -0.51 4.01 3.60 1aozA1 GLY 29 HA3 -0.01 0.07 0.41 -0.51 4.01 3.97 1aozA1 GLN 30 H -0.16 0.48 -0.37 -0.55 8.47 7.88 1aozA1 GLN 30 HA -0.25 0.15 0.74 -0.75 4.36 4.24 1aozA1 GLN 30 HB2 -0.21 -0.09 0.02 -0.04 2.15 1.82 1aozA1 GLN 30 HB3 -0.18 0.14 -0.02 -0.04 2.02 1.91 1aozA1 GLN 30 HG2 -0.10 0.11 -0.03 -0.04 2.40 2.34 1aozA1 GLN 30 HG3 -0.09 -0.09 -0.04 -0.04 2.39 2.14 1aozA1 GLN 30 HE21 0.01 -0.07 -0.08 -0.04 6.97 6.78 1aozA1 GLN 30 HE22 -0.03 0.27 -0.13 -0.04 7.69 7.77 1aozA1 PHE 31 H -0.53 0.33 0.13 -0.55 8.34 7.71 1aozA1 PHE 31 HA -0.44 0.09 0.51 -0.75 4.62 4.02 1aozA1 PHE 31 HB2 -0.74 -0.04 -0.13 -0.04 3.15 2.20 1aozA1 PHE 31 HB3 -1.55 -0.03 0.04 -0.04 3.06 1.49 1aozA1 PHE 31 HD2 -0.40 0.07 -0.01 -0.04 7.28 6.90 1aozA1 PHE 31 HE2 -0.33 0.09 0.06 -0.04 7.38 7.15 1aozA1 PHE 31 HZ -0.05 -0.07 -0.08 -0.04 7.32 7.08 1aozA1 PRO 32 HA -0.77 0.11 0.37 -0.51 4.44 3.63 1aozA1 PRO 32 HB2 -0.31 0.05 -0.00 -0.04 2.28 1.98 1aozA1 PRO 32 HB3 -0.34 0.04 0.05 -0.04 2.02 1.73 1aozA1 PRO 32 HG2 -0.34 -0.08 -0.18 -0.04 2.03 1.38 1aozA1 PRO 32 HG3 -0.88 -0.02 -0.05 -0.04 2.03 1.04 1aozA1 PRO 32 HD2 -0.37 0.11 0.29 -0.04 3.68 3.67 1aozA1 PRO 32 HD3 -0.71 0.17 -0.08 -0.04 3.65 2.99 1aozA1 GLY 33 H -0.32 0.50 0.29 -0.55 8.43 8.35 1aozA1 GLY 33 HA2 -0.27 0.07 0.39 -0.51 4.01 3.69 1aozA1 GLY 33 HA3 -0.19 -0.01 0.28 -0.51 4.01 3.58 1aozA1 PRO 34 HA 0.01 0.07 0.46 -0.51 4.44 4.47 1aozA1 PRO 34 HB2 0.26 0.02 -0.14 -0.04 2.28 2.37 1aozA1 PRO 34 HB3 0.13 0.03 0.05 -0.04 2.02 2.19 1aozA1 PRO 34 HG2 -0.36 -0.02 -0.02 -0.04 2.03 1.59 1aozA1 PRO 34 HG3 -0.15 0.11 0.03 -0.04 2.03 1.98 1aozA1 PRO 34 HD2 -0.99 0.05 0.07 -0.04 3.68 2.77 1aozA1 PRO 34 HD3 -0.50 0.11 0.19 -0.04 3.65 3.41 1aozA1 THR 35 H 0.11 0.09 0.13 -0.55 8.28 8.06 1aozA1 THR 35 HA 0.21 0.27 0.59 -0.75 4.39 4.70 1aozA1 THR 35 HB 0.12 -0.03 0.02 -0.04 4.32 4.38 1aozA1 THR 35 HG23 0.10 -0.01 -0.28 -0.04 1.22 0.99 1aozA1 ILE 36 H 0.24 0.59 0.28 -0.55 8.25 8.82 1aozA1 ILE 36 HA -0.08 0.11 0.65 -0.75 4.18 4.11 1aozA1 ILE 36 HB 0.12 -0.04 0.13 -0.04 1.89 2.06 1aozA1 ILE 36 HG12 -1.13 -0.01 -0.13 -0.04 1.49 0.19 1aozA1 ILE 36 HG13 0.12 0.10 -0.18 -0.04 1.21 1.20 1aozA1 ILE 36 HG23 -0.14 -0.00 -0.22 -0.04 0.93 0.52 1aozA1 ILE 36 HD13 -0.15 -0.02 -0.17 -0.04 0.88 0.50 1aozA1 ARG 37 H 0.21 0.27 0.06 -0.55 8.46 8.46 1aozA1 ARG 37 HA 0.12 0.32 0.78 -0.75 4.34 4.80 1aozA1 ARG 37 HB2 0.11 -0.04 -0.15 -0.04 1.90 1.79 1aozA1 ARG 37 HB3 0.11 -0.03 -0.00 -0.04 1.80 1.84 1aozA1 ARG 37 HG2 0.08 0.05 -0.13 -0.04 1.67 1.63 1aozA1 ARG 37 HG3 0.09 0.08 0.03 -0.04 1.67 1.83 1aozA1 ARG 37 HD2 0.08 -0.04 -0.09 -0.04 3.22 3.13 1aozA1 ARG 37 HD3 0.07 -0.02 -0.10 -0.04 3.22 3.14 1aozA1 ALA 38 H 0.09 0.57 0.30 -0.55 8.40 8.82 1aozA1 ALA 38 HA 0.05 0.14 0.69 -0.75 4.34 4.47 1aozA1 ALA 38 HB3 0.03 0.00 -0.13 -0.04 1.41 1.27 1aozA1 ASN 39 H 0.02 0.18 0.15 -0.55 8.53 8.33 1aozA1 ASN 39 HA 0.04 0.15 0.79 -0.75 4.76 4.99 1aozA1 ASN 39 HB2 0.01 -0.07 -0.07 -0.04 2.88 2.72 1aozA1 ASN 39 HB3 0.02 0.23 0.02 -0.04 2.79 3.02 1aozA1 ASN 39 HD21 0.02 -0.05 -0.11 -0.04 7.03 6.85 1aozA1 ASN 39 HD22 0.03 0.09 -0.10 -0.04 7.74 7.72 1aozA1 ALA 40 H 0.04 0.58 -0.15 -0.55 8.40 8.32 1aozA1 ALA 40 HA 0.03 0.03 0.21 -0.75 4.34 3.85 1aozA1 ALA 40 HB3 0.03 0.05 -0.17 -0.04 1.41 1.28 1aozA1 GLY 41 H -0.00 0.70 0.35 -0.55 8.43 8.93 1aozA1 GLY 41 HA2 -0.01 -0.01 0.34 -0.51 4.01 3.81 1aozA1 GLY 41 HA3 -0.00 0.13 0.76 -0.51 4.01 4.39 1aozA1 ASP 42 H -0.01 0.42 0.13 -0.55 8.40 8.39 1aozA1 ASP 42 HA -0.03 0.12 0.48 -0.75 4.63 4.44 1aozA1 ASP 42 HB2 -0.03 -0.05 0.10 -0.04 2.71 2.69 1aozA1 ASP 42 HB3 -0.05 0.17 0.14 -0.04 2.70 2.92 1aozA1 SER 43 H -0.07 0.44 0.37 -0.55 8.46 8.65 1aozA1 SER 43 HA -0.15 0.18 0.90 -0.75 4.49 4.66 1aozA1 SER 43 HB2 -0.09 -0.07 0.15 -0.04 3.95 3.90 1aozA1 SER 43 HB3 -0.13 0.02 -0.05 -0.04 3.93 3.73 1aozA1 VAL 44 H -0.50 0.75 0.35 -0.55 8.24 8.29 1aozA1 VAL 44 HA -0.27 0.20 0.92 -0.75 4.13 4.23 1aozA1 VAL 44 HB -1.57 -0.01 0.02 -0.04 2.12 0.53 1aozA1 VAL 44 HG13 -0.53 -0.00 -0.18 -0.04 0.97 0.22 1aozA1 VAL 44 HG23 -0.23 -0.01 -0.25 -0.04 0.95 0.42 1aozA1 VAL 45 H -0.24 0.81 0.33 -0.55 8.24 8.59 1aozA1 VAL 45 HA -0.24 0.24 0.92 -0.75 4.13 4.29 1aozA1 VAL 45 HB -0.35 -0.04 0.05 -0.04 2.12 1.74 1aozA1 VAL 45 HG13 -0.27 -0.02 -0.18 -0.04 0.97 0.47 1aozA1 VAL 45 HG23 -0.16 -0.01 -0.23 -0.04 0.95 0.51 1aozA1 VAL 46 H -0.14 0.60 0.21 -0.55 8.24 8.35 1aozA1 VAL 46 HA -0.33 0.13 0.88 -0.75 4.13 4.06 1aozA1 VAL 46 HB -0.02 -0.03 0.14 -0.04 2.12 2.17 1aozA1 VAL 46 HG13 -0.39 -0.01 -0.27 -0.04 0.97 0.25 1aozA1 VAL 46 HG23 -0.76 0.00 -0.21 -0.04 0.95 -0.06 1aozA1 GLU 47 H -0.17 0.62 0.24 -0.55 8.60 8.74 1aozA1 GLU 47 HA -0.49 0.26 1.13 -0.75 4.29 4.43 1aozA1 GLU 47 HB2 -0.58 -0.01 -0.04 -0.04 2.09 1.42 1aozA1 GLU 47 HB3 -1.49 -0.02 0.04 -0.04 1.99 0.48 1aozA1 GLU 47 HG2 0.10 0.14 0.16 -0.04 2.34 2.70 1aozA1 GLU 47 HG3 -0.03 -0.12 0.18 -0.04 2.34 2.33 1aozA1 LEU 48 H -0.06 0.72 0.26 -0.55 8.37 8.73 1aozA1 LEU 48 HA 0.17 0.33 0.99 -0.75 4.35 5.09 1aozA1 LEU 48 HB2 0.33 -0.01 -0.18 -0.04 1.64 1.73 1aozA1 LEU 48 HB3 0.30 0.01 0.12 -0.04 1.64 2.03 1aozA1 LEU 48 HG 0.21 -0.02 -0.33 -0.04 1.64 1.46 1aozA1 LEU 48 HD13 0.34 0.04 -0.20 -0.04 0.93 1.07 1aozA1 LEU 48 HD23 0.42 -0.01 -0.18 -0.04 0.89 1.07 1aozA1 THR 49 H 0.10 0.60 0.31 -0.55 8.28 8.74 1aozA1 THR 49 HA 0.05 0.35 0.95 -0.75 4.39 4.98 1aozA1 THR 49 HB 0.05 -0.05 0.04 -0.04 4.32 4.32 1aozA1 THR 49 HG23 0.03 0.01 -0.28 -0.04 1.22 0.94 1aozA1 ASN 50 H 0.04 0.69 0.24 -0.55 8.53 8.95 1aozA1 ASN 50 HA 0.02 0.03 0.80 -0.75 4.76 4.86 1aozA1 ASN 50 HB2 0.04 0.00 -0.03 -0.04 2.88 2.85 1aozA1 ASN 50 HB3 0.02 0.05 0.16 -0.04 2.79 2.99 1aozA1 ASN 50 HD21 0.00 0.43 0.04 -0.04 7.03 7.46 1aozA1 ASN 50 HD22 0.01 0.15 -0.47 -0.04 7.74 7.39 1aozA1 LYS 51 H -0.03 0.62 0.27 -0.55 8.42 8.73 1aozA1 LYS 51 HA -0.05 0.16 0.83 -0.75 4.32 4.51 1aozA1 LYS 51 HB2 -0.04 0.05 -0.00 -0.04 1.87 1.84 1aozA1 LYS 51 HB3 -0.07 -0.04 0.17 -0.04 1.79 1.81 1aozA1 LYS 51 HG2 -0.01 0.05 -0.04 -0.04 1.46 1.42 1aozA1 LYS 51 HG3 0.01 -0.06 -0.53 -0.04 1.46 0.84 1aozA1 LYS 51 HD2 0.02 -0.01 -0.12 -0.04 1.69 1.55 1aozA1 LYS 51 HD3 0.01 -0.03 -0.10 -0.04 1.68 1.51 1aozA1 LYS 51 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1aozA1 LYS 51 HE3 0.02 0.02 -0.03 -0.04 2.99 2.95 1aozA1 LEU 52 H -0.06 0.11 -0.03 -0.55 8.37 7.84 1aozA1 LEU 52 HA -0.10 0.05 0.87 -0.75 4.35 4.41 1aozA1 LEU 52 HB2 -0.02 0.21 0.07 -0.04 1.64 1.86 1aozA1 LEU 52 HB3 0.03 -0.12 0.12 -0.04 1.64 1.63 1aozA1 LEU 52 HG -0.12 0.03 -0.10 -0.04 1.64 1.41 1aozA1 LEU 52 HD13 -0.14 0.03 -0.11 -0.04 0.93 0.66 1aozA1 LEU 52 HD23 -0.44 0.00 -0.12 -0.04 0.89 0.29 1aozA1 HIS 53 H 0.05 0.08 0.14 -0.55 8.41 8.13 1aozA1 HIS 53 HA 0.04 0.19 0.39 -0.75 4.63 4.49 1aozA1 HIS 53 HB2 0.04 -0.08 0.12 -0.04 3.26 3.30 1aozA1 HIS 53 HB3 0.03 0.05 -0.02 -0.04 3.20 3.21 1aozA1 HIS 53 HD2 0.03 0.03 -0.02 -0.04 6.97 6.96 1aozA1 HIS 53 HE1 0.05 0.01 0.03 -0.04 7.75 7.79 1aozA1 THR 54 H 0.13 -0.05 0.03 -0.55 8.28 7.84 1aozA1 THR 54 HA 0.06 0.28 0.84 -0.75 4.39 4.82 1aozA1 THR 54 HB 0.04 0.03 0.11 -0.04 4.32 4.46 1aozA1 THR 54 HG23 0.05 -0.00 -0.12 -0.04 1.22 1.11 1aozA1 GLU 55 H 0.07 -0.06 -0.08 -0.55 8.60 7.98 1aozA1 GLU 55 HA 0.05 0.15 0.75 -0.75 4.29 4.49 1aozA1 GLU 55 HB2 0.08 -0.14 0.07 -0.04 2.09 2.07 1aozA1 GLU 55 HB3 0.05 0.27 -0.02 -0.04 1.99 2.25 1aozA1 GLU 55 HG2 0.10 0.07 -0.04 -0.04 2.34 2.42 1aozA1 GLU 55 HG3 0.12 -0.13 -0.10 -0.04 2.34 2.20 1aozA1 GLY 56 H 0.02 0.07 0.14 -0.55 8.43 8.11 1aozA1 GLY 56 HA2 0.01 0.42 0.72 -0.51 4.01 4.65 1aozA1 GLY 56 HA3 0.00 -0.04 0.25 -0.51 4.01 3.71 1aozA1 VAL 57 H -0.00 0.39 0.28 -0.55 8.24 8.36 1aozA1 VAL 57 HA 0.00 0.06 0.57 -0.75 4.13 4.01 1aozA1 VAL 57 HB -0.02 0.07 -0.38 -0.04 2.12 1.75 1aozA1 VAL 57 HG13 0.03 0.01 -0.23 -0.04 0.97 0.74 1aozA1 VAL 57 HG23 -0.02 0.00 -0.00 -0.04 0.95 0.89 1aozA1 VAL 58 H 0.02 0.33 0.19 -0.55 8.24 8.22 1aozA1 VAL 58 HA 0.11 0.15 0.47 -0.75 4.13 4.11 1aozA1 VAL 58 HB 0.08 0.07 -0.16 -0.04 2.12 2.07 1aozA1 VAL 58 HG13 -0.01 -0.01 -0.28 -0.04 0.97 0.62 1aozA1 VAL 58 HG23 0.05 -0.10 -0.30 -0.04 0.95 0.56 1aozA1 ILE 59 H 0.01 0.26 0.06 -0.55 8.25 8.04 1aozA1 ILE 59 HA -0.20 0.20 0.94 -0.75 4.18 4.37 1aozA1 ILE 59 HB -0.54 -0.02 -0.05 -0.04 1.89 1.24 1aozA1 ILE 59 HG12 -0.04 0.05 -0.23 -0.04 1.49 1.24 1aozA1 ILE 59 HG13 0.04 -0.13 -0.45 -0.04 1.21 0.63 1aozA1 ILE 59 HG23 -0.94 0.02 -0.31 -0.04 0.93 -0.35 1aozA1 ILE 59 HD13 0.18 0.00 -0.23 -0.04 0.88 0.80 1aozA1 HIS 60 H -0.34 0.66 0.29 -0.55 8.41 8.47 1aozA1 HIS 60 HA -0.61 0.35 0.80 -0.75 4.63 4.41 1aozA1 HIS 60 HB2 -0.12 0.09 -0.06 -0.04 3.26 3.12 1aozA1 HIS 60 HB3 -0.34 0.00 -0.00 -0.04 3.20 2.81 1aozA1 HIS 60 HD2 -0.50 -0.06 -0.27 -0.04 6.97 6.10 1aozA1 HIS 60 HE1 -0.44 -0.06 -0.01 -0.04 7.75 7.19 1aozA1 TRP 61 H -0.93 0.36 0.11 -0.55 7.97 6.96 1aozA1 TRP 61 HA -0.29 0.10 0.58 -0.75 4.62 4.26 1aozA1 TRP 61 HB2 -0.72 -0.02 0.15 -0.04 3.23 2.60 1aozA1 TRP 61 HB3 -0.46 0.01 -0.06 -0.04 3.23 2.68 1aozA1 TRP 61 HD1 -0.57 0.11 0.08 -0.04 7.22 6.80 1aozA1 TRP 61 HE1 -0.65 0.04 -0.06 -0.04 10.20 9.49 1aozA1 TRP 61 HE3 -0.05 0.03 -0.23 -0.04 7.59 7.29 1aozA1 TRP 61 HZ2 -0.82 -0.03 -0.12 -0.04 7.44 6.43 1aozA1 TRP 61 HZ3 -0.37 0.01 -0.23 -0.04 7.13 6.51 1aozA1 TRP 61 HH2 -0.26 -0.04 -0.19 -0.04 7.19 6.66 1aozA1 HIS 62 H -0.30 0.38 0.28 -0.55 8.41 8.22 1aozA1 HIS 62 HA -0.22 -0.00 0.39 -0.75 4.63 4.05 1aozA1 HIS 62 HB2 -0.32 -0.02 -0.01 -0.04 3.26 2.86 1aozA1 HIS 62 HB3 -1.10 -0.01 0.10 -0.04 3.20 2.16 1aozA1 HIS 62 HD2 -0.26 0.01 -0.47 -0.04 6.97 6.21 1aozA1 HIS 62 HE1 -0.88 -0.04 -0.02 -0.04 7.75 6.76 1aozA1 GLY 63 H -0.14 0.19 0.26 -0.55 8.43 8.19 1aozA1 GLY 63 HA2 -0.03 0.06 0.28 -0.51 4.01 3.81 1aozA1 GLY 63 HA3 -0.00 0.16 0.65 -0.51 4.01 4.30 1aozA1 ILE 64 H -0.33 0.41 -0.10 -0.55 8.25 7.68 1aozA1 ILE 64 HA -0.46 0.07 0.57 -0.75 4.18 3.61 1aozA1 ILE 64 HB -0.45 0.07 0.06 -0.04 1.89 1.53 1aozA1 ILE 64 HG12 -0.30 0.02 -0.28 -0.04 1.49 0.90 1aozA1 ILE 64 HG13 -0.32 -0.02 -0.16 -0.04 1.21 0.67 1aozA1 ILE 64 HG23 -0.43 -0.08 -0.07 -0.04 0.93 0.32 1aozA1 ILE 64 HD13 -0.63 0.01 -0.28 -0.04 0.88 -0.06 1aozA1 LEU 65 H -0.28 0.13 0.15 -0.55 8.37 7.83 1aozA1 LEU 65 HA -0.37 0.06 0.12 -0.75 4.35 3.40 1aozA1 LEU 65 HB2 -0.21 -0.10 0.04 -0.04 1.64 1.33 1aozA1 LEU 65 HB3 -0.32 0.12 -0.03 -0.04 1.64 1.37 1aozA1 LEU 65 HG -0.25 0.03 0.06 -0.04 1.64 1.44 1aozA1 LEU 65 HD13 -0.16 0.00 -0.02 -0.04 0.93 0.71 1aozA1 LEU 65 HD23 -0.27 0.02 -0.28 -0.04 0.89 0.32 1aozA1 GLN 66 H -0.21 0.07 -0.23 -0.55 8.47 7.56 1aozA1 GLN 66 HA -0.11 0.01 0.17 -0.75 4.36 3.67 1aozA1 GLN 66 HB2 0.25 0.17 -0.22 -0.04 2.15 2.30 1aozA1 GLN 66 HB3 0.10 0.06 -0.07 -0.04 2.02 2.07 1aozA1 GLN 66 HG2 -0.13 0.17 -0.25 -0.04 2.40 2.15 1aozA1 GLN 66 HG3 0.11 -0.07 -0.14 -0.04 2.39 2.24 1aozA1 GLN 66 HE21 -1.35 -0.03 -0.10 -0.04 6.97 5.45 1aozA1 GLN 66 HE22 -0.40 0.03 -0.03 -0.04 7.69 7.24 1aozA1 ARG 67 H -0.10 -0.00 -0.37 -0.55 8.46 7.43 1aozA1 ARG 67 HA 0.02 0.10 0.35 -0.75 4.34 4.05 1aozA1 ARG 67 HB2 -0.11 0.01 0.01 -0.04 1.90 1.76 1aozA1 ARG 67 HB3 -0.05 -0.04 0.13 -0.04 1.80 1.79 1aozA1 ARG 67 HG2 -0.01 -0.02 -0.03 -0.04 1.67 1.56 1aozA1 ARG 67 HG3 -0.01 0.04 0.05 -0.04 1.67 1.71 1aozA1 ARG 67 HD2 -0.11 0.00 -0.01 -0.04 3.22 3.06 1aozA1 ARG 67 HD3 -0.05 -0.03 -0.00 -0.04 3.22 3.09 1aozA1 GLY 68 H 0.10 0.24 0.24 -0.55 8.43 8.47 1aozA1 GLY 68 HA2 0.09 0.01 0.39 -0.51 4.01 3.99 1aozA1 GLY 68 HA3 0.06 0.10 0.53 -0.51 4.01 4.18 1aozA1 THR 69 H -0.02 0.50 -0.61 -0.55 8.28 7.60 1aozA1 THR 69 HA -0.28 0.13 0.82 -0.75 4.39 4.31 1aozA1 THR 69 HB -0.98 -0.04 0.19 -0.04 4.32 3.45 1aozA1 THR 69 HG23 0.03 0.02 -0.15 -0.04 1.22 1.09 1aozA1 PRO 70 HA -0.04 0.11 0.51 -0.51 4.44 4.51 1aozA1 PRO 70 HB2 -0.33 -0.11 0.11 -0.04 2.28 1.91 1aozA1 PRO 70 HB3 -0.28 0.22 0.22 -0.04 2.02 2.14 1aozA1 PRO 70 HG2 0.12 -0.05 0.06 -0.04 2.03 2.12 1aozA1 PRO 70 HG3 0.05 0.14 0.03 -0.04 2.03 2.21 1aozA1 PRO 70 HD2 0.10 0.19 -0.21 -0.04 3.68 3.72 1aozA1 PRO 70 HD3 0.12 0.15 0.06 -0.04 3.65 3.93 1aozA1 TRP 71 H -0.05 0.18 -0.20 -0.55 7.97 7.36 1aozA1 TRP 71 HA 0.07 0.14 0.59 -0.75 4.62 4.67 1aozA1 TRP 71 HB2 0.17 -0.04 0.15 -0.04 3.23 3.46 1aozA1 TRP 71 HB3 0.08 0.03 0.14 -0.04 3.23 3.43 1aozA1 TRP 71 HD1 0.05 0.02 0.03 -0.04 7.22 7.28 1aozA1 TRP 71 HE1 0.05 0.12 0.13 -0.04 10.20 10.46 1aozA1 TRP 71 HE3 0.19 -0.05 -0.19 -0.04 7.59 7.49 1aozA1 TRP 71 HZ2 0.02 0.03 0.07 -0.04 7.44 7.53 1aozA1 TRP 71 HZ3 -0.04 0.14 0.19 -0.04 7.13 7.38 1aozA1 TRP 71 HH2 -0.02 -0.04 0.11 -0.04 7.19 7.20 1aozA1 ALA 72 H -0.43 0.54 -0.40 -0.55 8.40 7.57 1aozA1 ALA 72 HA 0.53 0.15 0.88 -0.75 4.34 5.15 1aozA1 ALA 72 HB3 -0.44 0.02 0.06 -0.04 1.41 1.01 1aozA1 ASP 73 H 0.12 0.29 -0.27 -0.55 8.40 7.99 1aozA1 ASP 73 HA 0.15 0.12 0.52 -0.75 4.63 4.67 1aozA1 ASP 73 HB2 0.21 0.15 0.15 -0.04 2.71 3.18 1aozA1 ASP 73 HB3 0.15 -0.12 0.10 -0.04 2.70 2.79 1aozA1 GLY 74 H 0.25 0.07 -0.24 -0.55 8.43 7.96 1aozA1 GLY 74 HA2 0.24 -0.04 0.08 -0.51 4.01 3.78 1aozA1 GLY 74 HA3 -0.05 0.34 0.15 -0.51 4.01 3.94 1aozA1 THR 75 H 0.06 0.04 -0.08 -0.55 8.28 7.75 1aozA1 THR 75 HA -0.08 0.27 0.91 -0.75 4.39 4.73 1aozA1 THR 75 HB -0.25 0.13 0.01 -0.04 4.32 4.17 1aozA1 THR 75 HG23 -0.30 0.03 -0.26 -0.04 1.22 0.65 1aozA1 ALA 76 H 0.02 0.45 0.12 -0.55 8.40 8.45 1aozA1 ALA 76 HA -0.01 0.12 0.25 -0.75 4.34 3.94 1aozA1 ALA 76 HB3 0.00 -0.01 0.09 -0.04 1.41 1.46 1aozA1 SER 77 H -0.03 0.48 0.25 -0.55 8.46 8.61 1aozA1 SER 77 HA -0.08 -0.00 0.15 -0.75 4.49 3.81 1aozA1 SER 77 HB2 -0.05 0.14 -0.16 -0.04 3.95 3.85 1aozA1 SER 77 HB3 -0.13 0.11 0.05 -0.04 3.93 3.92 1aozA1 ILE 78 H -0.01 0.40 -0.57 -0.55 8.25 7.51 1aozA1 ILE 78 HA 0.17 0.08 1.00 -0.75 4.18 4.68 1aozA1 ILE 78 HB -0.04 -0.06 0.10 -0.04 1.89 1.86 1aozA1 ILE 78 HG12 0.21 0.04 -0.16 -0.04 1.49 1.54 1aozA1 ILE 78 HG13 0.02 0.11 -0.29 -0.04 1.21 1.01 1aozA1 ILE 78 HG23 -0.02 0.01 -0.16 -0.04 0.93 0.71 1aozA1 ILE 78 HD13 -0.06 -0.01 -0.10 -0.04 0.88 0.67 1aozA1 SER 79 H -0.01 0.29 0.23 -0.55 8.46 8.43 1aozA1 SER 79 HA -0.03 0.09 0.59 -0.75 4.49 4.39 1aozA1 SER 79 HB2 0.09 0.04 0.18 -0.04 3.95 4.22 1aozA1 SER 79 HB3 -0.03 0.14 0.21 -0.04 3.93 4.21 1aozA1 GLN 80 H 0.02 0.25 0.02 -0.55 8.47 8.22 1aozA1 GLN 80 HA 0.05 0.28 0.89 -0.75 4.36 4.82 1aozA1 GLN 80 HB2 -0.09 0.12 0.11 -0.04 2.15 2.25 1aozA1 GLN 80 HB3 0.09 0.08 -0.17 -0.04 2.02 1.98 1aozA1 GLN 80 HG2 0.03 -0.22 -0.25 -0.04 2.40 1.91 1aozA1 GLN 80 HG3 -0.06 -0.03 -0.63 -0.04 2.39 1.62 1aozA1 GLN 80 HE21 -0.98 -0.10 -0.07 -0.04 6.97 5.77 1aozA1 GLN 80 HE22 -0.45 0.60 -0.05 -0.04 7.69 7.75 1aozA1 CYS 81 H -0.01 0.40 0.24 -0.55 8.50 8.59 1aozA1 CYS 81 HA -0.03 0.02 0.61 -0.75 4.58 4.42 1aozA1 CYS 81 HB2 -0.03 0.18 -0.04 -0.04 2.97 3.04 1aozA1 CYS 81 HB3 -0.03 0.03 -0.05 -0.04 2.97 2.89 1aozA1 ALA 82 H -0.04 0.06 0.08 -0.55 8.40 7.96 1aozA1 ALA 82 HA -0.07 0.06 0.33 -0.75 4.34 3.90 1aozA1 ALA 82 HB3 -0.02 -0.03 -0.02 -0.04 1.41 1.31 1aozA1 ILE 83 H -0.06 0.36 0.24 -0.55 8.25 8.24 1aozA1 ILE 83 HA -0.04 0.09 0.51 -0.75 4.18 3.99 1aozA1 ILE 83 HB 0.01 -0.04 0.13 -0.04 1.89 1.94 1aozA1 ILE 83 HG12 -0.25 -0.01 -0.06 -0.04 1.49 1.13 1aozA1 ILE 83 HG13 -0.21 -0.01 0.08 -0.04 1.21 1.02 1aozA1 ILE 83 HG23 0.06 0.05 -0.15 -0.04 0.93 0.85 1aozA1 ILE 83 HD13 0.07 -0.00 -0.07 -0.04 0.88 0.84 1aozA1 ASN 84 H 0.01 0.12 0.12 -0.55 8.53 8.23 1aozA1 ASN 84 HA 0.01 0.09 0.43 -0.75 4.76 4.53 1aozA1 ASN 84 HB2 0.02 -0.05 0.04 -0.04 2.88 2.85 1aozA1 ASN 84 HB3 0.02 0.11 0.00 -0.04 2.79 2.88 1aozA1 ASN 84 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 1aozA1 ASN 84 HD22 0.01 -0.00 0.01 -0.04 7.74 7.72 1aozA1 PRO 85 HA 0.01 -0.02 0.48 -0.51 4.44 4.40 1aozA1 PRO 85 HB2 0.03 -0.03 0.02 -0.04 2.28 2.25 1aozA1 PRO 85 HB3 0.02 0.31 0.08 -0.04 2.02 2.39 1aozA1 PRO 85 HG2 0.04 -0.05 -0.46 -0.04 2.03 1.51 1aozA1 PRO 85 HG3 0.02 0.17 -0.24 -0.04 2.03 1.93 1aozA1 PRO 85 HD2 0.02 0.07 0.02 -0.04 3.68 3.75 1aozA1 PRO 85 HD3 0.02 0.09 -0.18 -0.04 3.65 3.53 1aozA1 GLY 86 H 0.01 0.73 0.40 -0.55 8.43 9.02 1aozA1 GLY 86 HA2 0.02 -0.01 0.41 -0.51 4.01 3.92 1aozA1 GLY 86 HA3 0.02 0.04 0.52 -0.51 4.01 4.09 1aozA1 GLU 87 H 0.03 0.38 -0.07 -0.55 8.60 8.40 1aozA1 GLU 87 HA 0.04 0.18 0.95 -0.75 4.29 4.70 1aozA1 GLU 87 HB2 0.04 0.12 0.03 -0.04 2.09 2.24 1aozA1 GLU 87 HB3 0.06 -0.08 0.04 -0.04 1.99 1.97 1aozA1 GLU 87 HG2 0.03 0.02 -0.09 -0.04 2.34 2.26 1aozA1 GLU 87 HG3 0.03 0.15 -0.27 -0.04 2.34 2.21 1aozA1 THR 88 H 0.05 0.20 0.18 -0.55 8.28 8.16 1aozA1 THR 88 HA 0.03 0.44 1.03 -0.75 4.39 5.13 1aozA1 THR 88 HB -0.00 -0.03 0.06 -0.04 4.32 4.31 1aozA1 THR 88 HG23 -0.18 -0.01 -0.31 -0.04 1.22 0.67 1aozA1 PHE 89 H 0.09 0.62 0.35 -0.55 8.34 8.85 1aozA1 PHE 89 HA -0.02 0.07 0.82 -0.75 4.62 4.73 1aozA1 PHE 89 HB2 -0.04 -0.02 -0.09 -0.04 3.15 2.96 1aozA1 PHE 89 HB3 -0.11 0.01 0.07 -0.04 3.06 2.98 1aozA1 PHE 89 HD2 -0.57 -0.04 -0.15 -0.04 7.28 6.48 1aozA1 PHE 89 HE2 -0.19 -0.08 -0.05 -0.04 7.38 7.02 1aozA1 PHE 89 HZ 0.20 0.09 0.04 -0.04 7.32 7.60 1aozA1 PHE 90 H -0.49 0.15 0.19 -0.55 8.34 7.63 1aozA1 PHE 90 HA -0.09 0.29 1.07 -0.75 4.62 5.13 1aozA1 PHE 90 HB2 -0.30 -0.05 0.16 -0.04 3.15 2.93 1aozA1 PHE 90 HB3 -0.13 0.03 -0.11 -0.04 3.06 2.81 1aozA1 PHE 90 HD2 -0.15 0.01 -0.11 -0.04 7.28 6.98 1aozA1 PHE 90 HE2 -0.07 0.01 -0.09 -0.04 7.38 7.19 1aozA1 PHE 90 HZ 0.02 0.00 -0.07 -0.04 7.32 7.23 1aozA1 TYR 91 H 0.23 0.66 0.27 -0.55 8.29 8.89 1aozA1 TYR 91 HA 0.38 0.16 0.89 -0.75 4.56 5.24 1aozA1 TYR 91 HB2 0.18 -0.05 0.17 -0.04 3.06 3.32 1aozA1 TYR 91 HB3 0.28 0.07 -0.02 -0.04 2.98 3.27 1aozA1 TYR 91 HD2 0.49 0.03 -0.02 -0.04 7.15 7.61 1aozA1 TYR 91 HE2 0.33 -0.09 -0.10 -0.04 6.85 6.95 1aozA1 ASN 92 H 0.32 0.26 0.09 -0.55 8.53 8.66 1aozA1 ASN 92 HA -0.18 0.40 1.16 -0.75 4.76 5.39 1aozA1 ASN 92 HB2 0.26 -0.01 0.11 -0.04 2.88 3.20 1aozA1 ASN 92 HB3 -0.01 0.04 0.02 -0.04 2.79 2.79 1aozA1 ASN 92 HD21 -0.14 -0.04 -0.08 -0.04 7.03 6.73 1aozA1 ASN 92 HD22 0.05 0.03 -0.04 -0.04 7.74 7.74 1aozA1 PHE 93 H -0.60 0.60 0.32 -0.55 8.34 8.10 1aozA1 PHE 93 HA -0.18 0.15 0.74 -0.75 4.62 4.57 1aozA1 PHE 93 HB2 -0.24 -0.03 0.03 -0.04 3.15 2.86 1aozA1 PHE 93 HB3 -0.31 0.06 -0.21 -0.04 3.06 2.56 1aozA1 PHE 93 HD2 -0.36 0.05 -0.46 -0.04 7.28 6.47 1aozA1 PHE 93 HE2 -1.22 -0.01 -0.22 -0.04 7.38 5.89 1aozA1 PHE 93 HZ -1.16 -0.02 -0.19 -0.04 7.32 5.90 1aozA1 THR 94 H 0.05 0.14 0.13 -0.55 8.28 8.06 1aozA1 THR 94 HA -0.08 0.29 0.95 -0.75 4.39 4.79 1aozA1 THR 94 HB -0.01 -0.06 -0.01 -0.04 4.32 4.19 1aozA1 THR 94 HG23 -0.03 0.05 -0.22 -0.04 1.22 0.98 1aozA1 VAL 95 H -0.03 0.58 0.16 -0.55 8.24 8.40 1aozA1 VAL 95 HA -0.02 0.08 0.82 -0.75 4.13 4.25 1aozA1 VAL 95 HB 0.03 0.05 -0.15 -0.04 2.12 2.00 1aozA1 VAL 95 HG13 0.06 -0.00 -0.23 -0.04 0.97 0.75 1aozA1 VAL 95 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.86 1aozA1 ASP 96 H -0.07 0.13 0.07 -0.55 8.40 7.99 1aozA1 ASP 96 HA -0.01 0.13 0.71 -0.75 4.63 4.71 1aozA1 ASP 96 HB2 -0.06 0.02 0.06 -0.04 2.71 2.69 1aozA1 ASP 96 HB3 -0.03 0.04 0.01 -0.04 2.70 2.69 1aozA1 ASN 97 H 0.01 0.15 0.05 -0.55 8.53 8.19 1aozA1 ASN 97 HA 0.04 0.19 0.82 -0.75 4.76 5.06 1aozA1 ASN 97 HB2 0.03 0.19 0.08 -0.04 2.88 3.13 1aozA1 ASN 97 HB3 0.01 0.01 -0.07 -0.04 2.79 2.71 1aozA1 ASN 97 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.96 1aozA1 ASN 97 HD22 0.10 0.34 -0.02 -0.04 7.74 8.12 1aozA1 PRO 98 HA 0.11 0.03 0.35 -0.51 4.44 4.43 1aozA1 PRO 98 HB2 0.05 0.02 -0.12 -0.04 2.28 2.18 1aozA1 PRO 98 HB3 0.06 -0.02 -0.68 -0.04 2.02 1.34 1aozA1 PRO 98 HG2 0.04 0.05 -0.01 -0.04 2.03 2.06 1aozA1 PRO 98 HG3 0.10 0.00 -0.03 -0.04 2.03 2.06 1aozA1 PRO 98 HD2 0.05 0.12 0.22 -0.04 3.68 4.03 1aozA1 PRO 98 HD3 0.06 0.11 0.05 -0.04 3.65 3.83 1aozA1 GLY 99 H -0.05 0.48 0.29 -0.55 8.43 8.61 1aozA1 GLY 99 HA2 -0.25 -0.04 0.22 -0.51 4.01 3.43 1aozA1 GLY 99 HA3 -0.55 0.17 0.64 -0.51 4.01 3.76 1aozA1 THR 100 H -0.43 0.08 0.07 -0.55 8.28 7.45 1aozA1 THR 100 HA -0.20 0.08 0.73 -0.75 4.39 4.25 1aozA1 THR 100 HB -0.20 -0.05 0.07 -0.04 4.32 4.10 1aozA1 THR 100 HG23 -0.09 0.01 -0.11 -0.04 1.22 0.99 1aozA1 PHE 101 H 0.03 0.47 0.33 -0.55 8.34 8.61 1aozA1 PHE 101 HA 0.05 0.14 0.70 -0.75 4.62 4.75 1aozA1 PHE 101 HB2 0.05 0.05 -0.02 -0.04 3.15 3.18 1aozA1 PHE 101 HB3 -0.05 0.21 0.16 -0.04 3.06 3.34 1aozA1 PHE 101 HD2 -0.02 0.00 -0.15 -0.04 7.28 7.08 1aozA1 PHE 101 HE2 -0.05 0.11 -0.22 -0.04 7.38 7.18 1aozA1 PHE 101 HZ -0.08 0.15 -0.23 -0.04 7.32 7.12 1aozA1 PHE 102 H -0.03 0.52 0.29 -0.55 8.34 8.56 1aozA1 PHE 102 HA 0.10 -0.07 0.62 -0.75 4.62 4.52 1aozA1 PHE 102 HB2 -0.08 0.16 0.20 -0.04 3.15 3.39 1aozA1 PHE 102 HB3 -0.05 0.03 -0.11 -0.04 3.06 2.88 1aozA1 PHE 102 HD2 -0.03 0.02 -0.31 -0.04 7.28 6.91 1aozA1 PHE 102 HE2 -0.17 0.03 -0.18 -0.04 7.38 7.01 1aozA1 PHE 102 HZ -0.72 -0.04 0.02 -0.04 7.32 6.54 1aozA1 TYR 103 H -0.02 0.59 0.32 -0.55 8.29 8.62 1aozA1 TYR 103 HA -0.19 0.12 1.12 -0.75 4.56 4.86 1aozA1 TYR 103 HB2 -0.41 0.05 -0.08 -0.04 3.06 2.58 1aozA1 TYR 103 HB3 0.24 -0.02 -0.21 -0.04 2.98 2.95 1aozA1 TYR 103 HD2 0.12 -0.00 -0.48 -0.04 7.15 6.74 1aozA1 TYR 103 HE2 0.00 0.14 -0.25 -0.04 6.85 6.71 1aozA1 HIS 104 H -0.22 0.65 0.35 -0.55 8.41 8.65 1aozA1 HIS 104 HA 0.13 0.24 0.84 -0.75 4.63 5.09 1aozA1 HIS 104 HB2 0.16 -0.01 0.21 -0.04 3.26 3.58 1aozA1 HIS 104 HB3 0.25 0.03 -0.14 -0.04 3.20 3.30 1aozA1 HIS 104 HD2 0.30 -0.01 -0.17 -0.04 6.97 7.04 1aozA1 HIS 104 HE1 0.01 -0.02 -0.13 -0.04 7.75 7.57 1aozA1 GLY 105 H 0.19 0.43 0.31 -0.55 8.43 8.81 1aozA1 GLY 105 HA2 0.05 0.23 0.76 -0.51 4.01 4.53 1aozA1 GLY 105 HA3 0.07 -0.10 0.35 -0.51 4.01 3.81 1aozA1 HIS 106 H 0.11 0.23 0.05 -0.55 8.41 8.26 1aozA1 HIS 106 HA 0.03 0.18 0.59 -0.75 4.63 4.67 1aozA1 HIS 106 HB2 0.03 0.04 -0.08 -0.04 3.26 3.22 1aozA1 HIS 106 HB3 0.01 -0.02 0.32 -0.04 3.20 3.47 1aozA1 HIS 106 HD2 -0.11 0.00 -0.14 -0.04 6.97 6.68 1aozA1 HIS 106 HE1 -0.45 0.02 -0.09 -0.04 7.75 7.20 1aozA1 LEU 107 H 0.03 0.20 -0.07 -0.55 8.37 7.98 1aozA1 LEU 107 HA 0.03 0.18 0.59 -0.75 4.35 4.40 1aozA1 LEU 107 HB2 0.02 0.02 -0.04 -0.04 1.64 1.60 1aozA1 LEU 107 HB3 0.02 -0.08 0.04 -0.04 1.64 1.57 1aozA1 LEU 107 HG 0.01 -0.02 -0.32 -0.04 1.64 1.27 1aozA1 LEU 107 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.86 1aozA1 LEU 107 HD23 0.01 0.02 -0.29 -0.04 0.89 0.59 1aozA1 GLY 108 H 0.01 0.22 0.03 -0.55 8.43 8.15 1aozA1 GLY 108 HA2 0.04 0.16 0.29 -0.51 4.01 3.99 1aozA1 GLY 108 HA3 -0.01 0.01 0.43 -0.51 4.01 3.93 1aozA1 MET 109 H -0.10 0.17 0.09 -0.55 8.47 8.08 1aozA1 MET 109 HA -0.14 0.22 0.79 -0.75 4.52 4.64 1aozA1 MET 109 HB2 -0.25 0.02 0.12 -0.04 2.15 2.00 1aozA1 MET 109 HB3 -0.25 -0.06 0.18 -0.04 2.03 1.86 1aozA1 MET 109 HG2 -0.22 0.08 -0.13 -0.04 2.63 2.32 1aozA1 MET 109 HG3 -0.28 -0.00 -0.14 -0.04 2.56 2.09 1aozA1 MET 109 HE3 -0.35 -0.01 -0.20 -0.04 2.10 1.50 1aozA1 GLN 110 H -0.05 0.49 -0.33 -0.55 8.47 8.03 1aozA1 GLN 110 HA -0.05 0.03 0.44 -0.75 4.36 4.02 1aozA1 GLN 110 HB2 -0.01 0.03 0.13 -0.04 2.15 2.25 1aozA1 GLN 110 HB3 -0.03 -0.02 0.05 -0.04 2.02 1.99 1aozA1 GLN 110 HG2 -0.03 -0.06 0.06 -0.04 2.40 2.33 1aozA1 GLN 110 HG3 -0.03 0.00 0.08 -0.04 2.39 2.40 1aozA1 GLN 110 HE21 -0.00 0.59 0.14 -0.04 6.97 7.65 1aozA1 GLN 110 HE22 0.02 -0.12 0.00 -0.04 7.69 7.55 1aozA1 ARG 111 H -0.02 0.21 -0.22 -0.55 8.46 7.87 1aozA1 ARG 111 HA 0.13 0.05 0.46 -0.75 4.34 4.22 1aozA1 ARG 111 HB2 0.13 0.06 0.15 -0.04 1.90 2.20 1aozA1 ARG 111 HB3 0.06 0.26 0.22 -0.04 1.80 2.30 1aozA1 ARG 111 HG2 -0.13 -0.07 0.05 -0.04 1.67 1.47 1aozA1 ARG 111 HG3 -0.07 -0.02 -0.07 -0.04 1.67 1.47 1aozA1 ARG 111 HD2 -0.34 -0.01 0.01 -0.04 3.22 2.84 1aozA1 ARG 111 HD3 -0.36 0.19 0.05 -0.04 3.22 3.05 1aozA1 SER 112 H -0.04 0.15 -0.18 -0.55 8.46 7.84 1aozA1 SER 112 HA 0.17 0.08 0.39 -0.75 4.49 4.37 1aozA1 SER 112 HB2 -0.17 0.06 0.04 -0.04 3.95 3.83 1aozA1 SER 112 HB3 -0.13 -0.04 0.13 -0.04 3.93 3.86 1aozA1 ALA 113 H 0.03 0.29 -0.43 -0.55 8.40 7.74 1aozA1 ALA 113 HA 0.11 0.15 0.78 -0.75 4.34 4.63 1aozA1 ALA 113 HB3 0.05 -0.01 0.18 -0.04 1.41 1.59 1aozA1 GLY 114 H 0.23 0.51 -0.30 -0.55 8.43 8.32 1aozA1 GLY 114 HA2 -0.07 0.02 0.28 -0.51 4.01 3.73 1aozA1 GLY 114 HA3 -0.04 0.11 0.96 -0.51 4.01 4.53 1aozA1 LEU 115 H -0.01 0.19 0.03 -0.55 8.37 8.04 1aozA1 LEU 115 HA -0.13 0.22 0.49 -0.75 4.35 4.17 1aozA1 LEU 115 HB2 -0.06 0.01 0.01 -0.04 1.64 1.56 1aozA1 LEU 115 HB3 0.02 -0.13 0.11 -0.04 1.64 1.60 1aozA1 LEU 115 HG 0.05 -0.05 -0.15 -0.04 1.64 1.45 1aozA1 LEU 115 HD13 -0.03 0.03 -0.18 -0.04 0.93 0.71 1aozA1 LEU 115 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.76 1aozA1 TYR 116 H -0.41 0.56 0.42 -0.55 8.29 8.31 1aozA1 TYR 116 HA -0.13 0.18 0.53 -0.75 4.56 4.38 1aozA1 TYR 116 HB2 -0.07 0.01 0.17 -0.04 3.06 3.14 1aozA1 TYR 116 HB3 0.06 0.01 0.17 -0.04 2.98 3.18 1aozA1 TYR 116 HD2 -0.06 0.02 -0.26 -0.04 7.15 6.80 1aozA1 TYR 116 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.75 1aozA1 GLY 117 H -0.46 0.54 0.35 -0.55 8.43 8.31 1aozA1 GLY 117 HA2 -0.27 0.06 0.36 -0.51 4.01 3.66 1aozA1 GLY 117 HA3 -0.73 0.13 0.24 -0.51 4.01 3.13 1aozA1 SER 118 H -0.05 0.21 0.01 -0.55 8.46 8.09 1aozA1 SER 118 HA 0.10 0.18 0.90 -0.75 4.49 4.92 1aozA1 SER 118 HB2 0.04 -0.03 -0.02 -0.04 3.95 3.91 1aozA1 SER 118 HB3 0.04 0.07 -0.00 -0.04 3.93 4.00 1aozA1 LEU 119 H 0.22 0.59 -0.06 -0.55 8.37 8.58 1aozA1 LEU 119 HA 0.24 0.23 0.69 -0.75 4.35 4.76 1aozA1 LEU 119 HB2 0.47 -0.04 -0.39 -0.04 1.64 1.64 1aozA1 LEU 119 HB3 0.32 -0.04 -0.19 -0.04 1.64 1.69 1aozA1 LEU 119 HG 0.20 -0.01 -0.15 -0.04 1.64 1.64 1aozA1 LEU 119 HD13 0.33 -0.00 -0.23 -0.04 0.93 0.99 1aozA1 LEU 119 HD23 0.18 0.02 -0.37 -0.04 0.89 0.67 1aozA1 ILE 120 H 0.15 0.64 0.27 -0.55 8.25 8.76 1aozA1 ILE 120 HA 0.10 0.18 1.07 -0.75 4.18 4.77 1aozA1 ILE 120 HB 0.08 -0.02 0.07 -0.04 1.89 1.98 1aozA1 ILE 120 HG12 0.02 0.01 -0.08 -0.04 1.49 1.40 1aozA1 ILE 120 HG13 0.08 -0.10 -0.34 -0.04 1.21 0.81 1aozA1 ILE 120 HG23 0.03 0.01 -0.10 -0.04 0.93 0.82 1aozA1 ILE 120 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.76 1aozA1 VAL 121 H 0.09 0.60 0.28 -0.55 8.24 8.66 1aozA1 VAL 121 HA 0.11 0.19 0.89 -0.75 4.13 4.57 1aozA1 VAL 121 HB 0.28 0.02 0.07 -0.04 2.12 2.45 1aozA1 VAL 121 HG13 0.09 0.02 -0.50 -0.04 0.97 0.54 1aozA1 VAL 121 HG23 0.23 -0.02 -0.37 -0.04 0.95 0.75 1aozA1 ASP 122 H 0.07 0.59 0.29 -0.55 8.40 8.80 1aozA1 ASP 122 HA 0.06 0.11 0.75 -0.75 4.63 4.80 1aozA1 ASP 122 HB2 0.05 0.03 0.11 -0.04 2.71 2.85 1aozA1 ASP 122 HB3 0.04 0.07 0.09 -0.04 2.70 2.86 1aozA1 PRO 123 HA 0.04 0.09 0.50 -0.51 4.44 4.56 1aozA1 PRO 123 HB2 0.01 0.21 -0.26 -0.04 2.28 2.20 1aozA1 PRO 123 HB3 0.02 0.04 -0.08 -0.04 2.02 1.96 1aozA1 PRO 123 HG2 0.00 0.06 -0.03 -0.04 2.03 2.03 1aozA1 PRO 123 HG3 -0.01 -0.06 -0.17 -0.04 2.03 1.75 1aozA1 PRO 123 HD2 0.05 0.05 0.20 -0.04 3.68 3.94 1aozA1 PRO 123 HD3 0.06 0.14 0.04 -0.04 3.65 3.84 1aozA1 PRO 124 HA 0.01 0.12 0.61 -0.51 4.44 4.67 1aozA1 PRO 124 HB2 0.01 -0.06 0.03 -0.04 2.28 2.22 1aozA1 PRO 124 HB3 0.01 0.07 0.12 -0.04 2.02 2.18 1aozA1 PRO 124 HG2 0.02 0.02 0.08 -0.04 2.03 2.10 1aozA1 PRO 124 HG3 0.02 0.18 0.07 -0.04 2.03 2.25 1aozA1 PRO 124 HD2 0.02 0.07 0.20 -0.04 3.68 3.93 1aozA1 PRO 124 HD3 0.03 0.11 0.18 -0.04 3.65 3.94 1aozA1 GLN 125 H 0.00 0.15 0.14 -0.55 8.47 8.21 1aozA1 GLN 125 HA 0.00 0.03 0.45 -0.75 4.36 4.08 1aozA1 GLN 125 HB2 0.00 0.01 0.14 -0.04 2.15 2.26 1aozA1 GLN 125 HB3 -0.00 0.03 0.17 -0.04 2.02 2.17 1aozA1 GLN 125 HG2 -0.00 0.01 -0.10 -0.04 2.40 2.27 1aozA1 GLN 125 HG3 -0.00 -0.02 0.03 -0.04 2.39 2.36 1aozA1 GLN 125 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.88 1aozA1 GLN 125 HE22 -0.00 -0.01 -0.09 -0.04 7.69 7.54 1aozA1 GLY 126 H -0.01 0.18 0.15 -0.55 8.43 8.21 1aozA1 GLY 126 HA2 -0.01 -0.06 0.33 -0.51 4.01 3.76 1aozA1 GLY 126 HA3 -0.01 0.12 0.57 -0.51 4.01 4.19 1aozA1 LYS 127 H -0.01 0.41 -0.52 -0.55 8.42 7.74 1aozA1 LYS 127 HA -0.02 0.04 0.61 -0.75 4.32 4.19 1aozA1 LYS 127 HB2 -0.00 -0.04 0.02 -0.04 1.87 1.81 1aozA1 LYS 127 HB3 0.00 0.13 0.02 -0.04 1.79 1.90 1aozA1 LYS 127 HG2 -0.00 -0.01 -0.07 -0.04 1.46 1.33 1aozA1 LYS 127 HG3 -0.02 -0.06 0.14 -0.04 1.46 1.49 1aozA1 LYS 127 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 1aozA1 LYS 127 HD3 0.01 -0.02 0.04 -0.04 1.68 1.68 1aozA1 LYS 127 HE2 0.03 -0.02 0.04 -0.04 2.99 3.00 1aozA1 LYS 127 HE3 0.04 -0.03 0.04 -0.04 2.99 3.00 1aozA1 LYS 128 H -0.04 0.20 0.19 -0.55 8.42 8.21 1aozA1 LYS 128 HA -0.06 0.16 0.88 -0.75 4.32 4.55 1aozA1 LYS 128 HB2 -0.06 -0.02 -0.01 -0.04 1.87 1.74 1aozA1 LYS 128 HB3 -0.09 0.04 0.07 -0.04 1.79 1.78 1aozA1 LYS 128 HG2 -0.05 0.16 -0.25 -0.04 1.46 1.28 1aozA1 LYS 128 HG3 -0.04 0.01 -0.16 -0.04 1.46 1.22 1aozA1 LYS 128 HD2 -0.08 -0.02 0.03 -0.04 1.69 1.58 1aozA1 LYS 128 HD3 -0.05 -0.03 -0.03 -0.04 1.68 1.54 1aozA1 LYS 128 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.85 1aozA1 LYS 128 HE3 -0.06 0.07 -0.03 -0.04 2.99 2.93 1aozA1 GLU 129 H -0.14 0.10 0.15 -0.55 8.60 8.17 1aozA1 GLU 129 HA -0.20 0.13 0.51 -0.75 4.29 3.97 1aozA1 GLU 129 HB2 -0.17 -0.03 0.16 -0.04 2.09 2.01 1aozA1 GLU 129 HB3 -0.40 0.19 0.08 -0.04 1.99 1.82 1aozA1 GLU 129 HG2 -0.54 -0.01 0.00 -0.04 2.34 1.75 1aozA1 GLU 129 HG3 -1.08 0.02 0.08 -0.04 2.34 1.31 1aozA1 PRO 130 HA -0.15 0.08 0.47 -0.51 4.44 4.33 1aozA1 PRO 130 HB2 -0.11 0.02 0.04 -0.04 2.28 2.19 1aozA1 PRO 130 HB3 -0.21 0.03 0.14 -0.04 2.02 1.94 1aozA1 PRO 130 HG2 -0.57 0.01 0.08 -0.04 2.03 1.51 1aozA1 PRO 130 HG3 -0.92 0.07 0.09 -0.04 2.03 1.22 1aozA1 PRO 130 HD2 -0.44 0.05 0.26 -0.04 3.68 3.50 1aozA1 PRO 130 HD3 -0.30 0.19 0.18 -0.04 3.65 3.67 1aozA1 PHE 131 H -0.82 0.09 -0.42 -0.55 8.34 6.63 1aozA1 PHE 131 HA 0.05 0.17 0.91 -0.75 4.62 4.99 1aozA1 PHE 131 HB2 0.09 0.04 -0.08 -0.04 3.15 3.16 1aozA1 PHE 131 HB3 0.03 0.05 -0.07 -0.04 3.06 3.03 1aozA1 PHE 131 HD2 0.14 0.04 -0.21 -0.04 7.28 7.21 1aozA1 PHE 131 HE2 0.09 0.03 -0.07 -0.04 7.38 7.39 1aozA1 PHE 131 HZ 0.19 -0.01 -0.10 -0.04 7.32 7.36 1aozA1 HIS 132 H 0.27 0.14 0.12 -0.55 8.41 8.39 1aozA1 HIS 132 HA -0.04 0.18 0.85 -0.75 4.63 4.86 1aozA1 HIS 132 HB2 -0.01 0.03 0.00 -0.04 3.26 3.25 1aozA1 HIS 132 HB3 0.05 -0.03 0.09 -0.04 3.20 3.26 1aozA1 HIS 132 HD2 0.01 -0.04 -0.15 -0.04 6.97 6.75 1aozA1 HIS 132 HE1 -0.08 0.02 -0.02 -0.04 7.75 7.62 1aozA1 TYR 133 H -0.69 0.34 0.23 -0.55 8.29 7.63 1aozA1 TYR 133 HA -0.37 0.07 0.54 -0.75 4.56 4.04 1aozA1 TYR 133 HB2 -0.15 0.02 0.07 -0.04 3.06 2.96 1aozA1 TYR 133 HB3 -0.06 0.06 -0.20 -0.04 2.98 2.74 1aozA1 TYR 133 HD2 0.12 0.05 -0.41 -0.04 7.15 6.87 1aozA1 TYR 133 HE2 0.07 -0.00 -0.10 -0.04 6.85 6.78 1aozA1 ASP 134 H -0.24 0.62 0.39 -0.55 8.40 8.62 1aozA1 ASP 134 HA -0.15 0.16 0.96 -0.75 4.63 4.84 1aozA1 ASP 134 HB2 -0.45 0.04 0.22 -0.04 2.71 2.49 1aozA1 ASP 134 HB3 -0.15 -0.00 0.09 -0.04 2.70 2.59 1aozA1 GLY 135 H -0.24 0.26 0.36 -0.55 8.43 8.26 1aozA1 GLY 135 HA2 0.09 0.24 0.95 -0.51 4.01 4.77 1aozA1 GLY 135 HA3 0.16 0.02 0.30 -0.51 4.01 3.98 1aozA1 GLU 136 H 0.15 0.31 0.24 -0.55 8.60 8.76 1aozA1 GLU 136 HA 0.04 0.24 1.01 -0.75 4.29 4.83 1aozA1 GLU 136 HB2 0.18 0.01 -0.21 -0.04 2.09 2.03 1aozA1 GLU 136 HB3 0.09 -0.01 0.04 -0.04 1.99 2.07 1aozA1 GLU 136 HG2 -0.01 -0.01 -0.24 -0.04 2.34 2.04 1aozA1 GLU 136 HG3 -0.03 0.05 0.02 -0.04 2.34 2.34 1aozA1 ILE 137 H -0.09 0.74 0.38 -0.55 8.25 8.73 1aozA1 ILE 137 HA -0.11 0.16 0.83 -0.75 4.18 4.31 1aozA1 ILE 137 HB -0.35 -0.05 0.06 -0.04 1.89 1.52 1aozA1 ILE 137 HG12 -0.28 0.04 0.01 -0.04 1.49 1.22 1aozA1 ILE 137 HG13 -0.12 -0.02 -0.47 -0.04 1.21 0.56 1aozA1 ILE 137 HG23 -1.07 0.01 -0.19 -0.04 0.93 -0.36 1aozA1 ILE 137 HD13 -0.37 -0.00 -0.19 -0.04 0.88 0.28 1aozA1 ASN 138 H -0.09 0.20 0.13 -0.55 8.53 8.22 1aozA1 ASN 138 HA -0.13 0.19 1.07 -0.75 4.76 5.14 1aozA1 ASN 138 HB2 -0.04 -0.02 -0.03 -0.04 2.88 2.75 1aozA1 ASN 138 HB3 -0.08 0.01 0.06 -0.04 2.79 2.75 1aozA1 ASN 138 HD21 -0.05 -0.01 -0.14 -0.04 7.03 6.79 1aozA1 ASN 138 HD22 -0.07 -0.00 -0.14 -0.04 7.74 7.49 1aozA1 LEU 139 H -0.15 0.48 0.19 -0.55 8.37 8.35 1aozA1 LEU 139 HA -0.17 0.09 0.82 -0.75 4.35 4.34 1aozA1 LEU 139 HB2 -0.05 0.05 -0.29 -0.04 1.64 1.30 1aozA1 LEU 139 HB3 -0.13 0.09 0.14 -0.04 1.64 1.69 1aozA1 LEU 139 HG -0.04 -0.04 -0.30 -0.04 1.64 1.22 1aozA1 LEU 139 HD13 0.19 -0.00 -0.07 -0.04 0.93 1.00 1aozA1 LEU 139 HD23 0.11 -0.01 -0.15 -0.04 0.89 0.79 1aozA1 LEU 140 H -0.16 0.18 0.16 -0.55 8.37 8.00 1aozA1 LEU 140 HA -0.23 0.23 0.94 -0.75 4.35 4.54 1aozA1 LEU 140 HB2 -0.17 -0.00 -0.08 -0.04 1.64 1.34 1aozA1 LEU 140 HB3 -0.16 -0.06 0.08 -0.04 1.64 1.46 1aozA1 LEU 140 HG -0.29 0.03 -0.26 -0.04 1.64 1.08 1aozA1 LEU 140 HD13 -0.41 0.04 -0.15 -0.04 0.93 0.37 1aozA1 LEU 140 HD23 -0.07 -0.01 -0.22 -0.04 0.89 0.54 1aozA1 LEU 141 H -0.24 0.71 0.36 -0.55 8.37 8.65 1aozA1 LEU 141 HA -0.10 0.31 0.92 -0.75 4.35 4.73 1aozA1 LEU 141 HB2 -0.15 -0.10 0.08 -0.04 1.64 1.43 1aozA1 LEU 141 HB3 -0.08 0.02 0.02 -0.04 1.64 1.55 1aozA1 LEU 141 HG -0.13 0.03 -0.13 -0.04 1.64 1.38 1aozA1 LEU 141 HD13 -0.07 -0.01 -0.20 -0.04 0.93 0.61 1aozA1 LEU 141 HD23 0.00 0.01 -0.14 -0.04 0.89 0.72 1aozA1 SER 142 H -0.07 0.58 0.34 -0.55 8.46 8.76 1aozA1 SER 142 HA -0.16 -0.00 0.34 -0.75 4.49 3.92 1aozA1 SER 142 HB2 -0.15 0.04 0.08 -0.04 3.95 3.87 1aozA1 SER 142 HB3 -0.56 0.08 -0.26 -0.04 3.93 3.15 1aozA1 ASP 143 H 0.11 0.27 0.27 -0.55 8.40 8.50 1aozA1 ASP 143 HA -0.00 0.27 1.05 -0.75 4.63 5.20 1aozA1 ASP 143 HB2 -0.43 0.06 0.14 -0.04 2.71 2.44 1aozA1 ASP 143 HB3 -0.11 0.07 0.03 -0.04 2.70 2.64 1aozA1 TRP 144 H -0.15 0.49 0.31 -0.55 7.97 8.08 1aozA1 TRP 144 HA 0.16 0.23 1.04 -0.75 4.62 5.30 1aozA1 TRP 144 HB2 0.08 0.03 -0.34 -0.04 3.23 2.96 1aozA1 TRP 144 HB3 -0.04 -0.07 -0.06 -0.04 3.23 3.03 1aozA1 TRP 144 HD1 0.09 -0.09 -0.28 -0.04 7.22 6.90 1aozA1 TRP 144 HE1 0.08 -0.01 -0.15 -0.04 10.20 10.08 1aozA1 TRP 144 HE3 0.17 0.06 0.06 -0.04 7.59 7.84 1aozA1 TRP 144 HZ2 -0.00 -0.06 -0.04 -0.04 7.44 7.29 1aozA1 TRP 144 HZ3 -0.04 0.01 -0.05 -0.04 7.13 7.01 1aozA1 TRP 144 HH2 -0.08 0.13 0.02 -0.04 7.19 7.22 1aozA1 TRP 145 H -0.39 0.31 0.22 -0.55 7.97 7.56 1aozA1 TRP 145 HA -0.38 0.08 1.09 -0.75 4.62 4.65 1aozA1 TRP 145 HB2 -0.46 0.08 0.10 -0.04 3.23 2.91 1aozA1 TRP 145 HB3 -0.35 -0.14 0.09 -0.04 3.23 2.79 1aozA1 TRP 145 HD1 -0.24 0.03 0.02 -0.04 7.22 6.99 1aozA1 TRP 145 HE1 -0.27 0.44 -0.45 -0.04 10.20 9.88 1aozA1 TRP 145 HE3 -0.22 0.05 -0.09 -0.04 7.59 7.30 1aozA1 TRP 145 HZ2 -0.23 0.12 -0.08 -0.04 7.44 7.21 1aozA1 TRP 145 HZ3 -0.08 -0.03 -0.06 -0.04 7.13 6.92 1aozA1 TRP 145 HH2 -0.13 -0.18 -0.04 -0.04 7.19 6.80 1aozA1 HIS 146 H -0.18 0.16 0.16 -0.55 8.41 8.01 1aozA1 HIS 146 HA -0.24 0.19 0.64 -0.75 4.63 4.47 1aozA1 HIS 146 HB2 -0.15 -0.01 0.08 -0.04 3.26 3.14 1aozA1 HIS 146 HB3 -0.11 0.02 0.08 -0.04 3.20 3.14 1aozA1 HIS 146 HD2 -0.00 0.03 -0.37 -0.04 6.97 6.59 1aozA1 HIS 146 HE1 -1.87 0.02 -0.04 -0.04 7.75 5.82 1aozA1 GLN 147 H -0.03 -0.00 -0.14 -0.55 8.47 7.75 1aozA1 GLN 147 HA -0.04 0.09 0.60 -0.75 4.36 4.25 1aozA1 GLN 147 HB2 -0.03 0.03 0.05 -0.04 2.15 2.16 1aozA1 GLN 147 HB3 -0.08 0.00 0.05 -0.04 2.02 1.95 1aozA1 GLN 147 HG2 -0.13 0.13 -0.18 -0.04 2.40 2.18 1aozA1 GLN 147 HG3 -0.06 -0.11 0.06 -0.04 2.39 2.24 1aozA1 GLN 147 HE21 -0.03 0.06 -0.07 -0.04 6.97 6.89 1aozA1 GLN 147 HE22 -0.03 -0.03 -0.02 -0.04 7.69 7.57 1aozA1 SER 148 H -0.06 0.12 0.17 -0.55 8.46 8.15 1aozA1 SER 148 HA -0.09 0.14 0.55 -0.75 4.49 4.34 1aozA1 SER 148 HB2 -0.01 0.16 0.19 -0.04 3.95 4.25 1aozA1 SER 148 HB3 -0.03 0.03 0.20 -0.04 3.93 4.08 1aozA1 ILE 149 H -0.18 0.24 0.22 -0.55 8.25 7.98 1aozA1 ILE 149 HA -0.29 0.12 0.53 -0.75 4.18 3.79 1aozA1 ILE 149 HB -0.27 0.01 0.17 -0.04 1.89 1.75 1aozA1 ILE 149 HG12 -0.18 0.04 -0.07 -0.04 1.49 1.24 1aozA1 ILE 149 HG13 -0.31 -0.03 0.05 -0.04 1.21 0.88 1aozA1 ILE 149 HG23 -0.29 0.01 -0.12 -0.04 0.93 0.49 1aozA1 ILE 149 HD13 -0.28 0.04 -0.09 -0.04 0.88 0.51 1aozA1 HIS 150 H -0.07 0.06 -0.13 -0.55 8.41 7.73 1aozA1 HIS 150 HA -0.07 0.12 0.27 -0.75 4.63 4.20 1aozA1 HIS 150 HB2 -0.06 0.01 0.00 -0.04 3.26 3.17 1aozA1 HIS 150 HB3 -0.04 0.08 0.03 -0.04 3.20 3.23 1aozA1 HIS 150 HD2 0.00 0.05 -0.03 -0.04 6.97 6.95 1aozA1 HIS 150 HE1 -0.25 0.04 0.02 -0.04 7.75 7.51 1aozA1 LYS 151 H -0.01 0.00 -0.31 -0.55 8.42 7.55 1aozA1 LYS 151 HA -0.02 0.14 0.71 -0.75 4.32 4.41 1aozA1 LYS 151 HB2 -0.05 0.03 0.07 -0.04 1.87 1.87 1aozA1 LYS 151 HB3 -0.04 0.06 -0.03 -0.04 1.79 1.73 1aozA1 LYS 151 HG2 -0.01 0.06 0.02 -0.04 1.46 1.49 1aozA1 LYS 151 HG3 -0.01 -0.09 0.00 -0.04 1.46 1.32 1aozA1 LYS 151 HD2 -0.03 -0.07 0.05 -0.04 1.69 1.60 1aozA1 LYS 151 HD3 -0.02 0.06 0.01 -0.04 1.68 1.69 1aozA1 LYS 151 HE2 -0.01 0.04 0.01 -0.04 2.99 2.98 1aozA1 LYS 151 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.91 1aozA1 GLN 152 H -0.17 0.51 -0.12 -0.55 8.47 8.15 1aozA1 GLN 152 HA -0.19 0.08 0.43 -0.75 4.36 3.92 1aozA1 GLN 152 HB2 -0.34 -0.01 0.16 -0.04 2.15 1.93 1aozA1 GLN 152 HB3 -0.42 -0.02 -0.00 -0.04 2.02 1.54 1aozA1 GLN 152 HG2 -0.39 0.01 -0.01 -0.04 2.40 1.97 1aozA1 GLN 152 HG3 -0.30 0.22 -0.09 -0.04 2.39 2.18 1aozA1 GLN 152 HE21 -2.10 -0.05 -0.04 -0.04 6.97 4.74 1aozA1 GLN 152 HE22 -1.12 0.07 -0.01 -0.04 7.69 6.59 1aozA1 GLU 153 H -0.19 0.57 -0.18 -0.55 8.60 8.24 1aozA1 GLU 153 HA -0.44 0.02 0.24 -0.75 4.29 3.36 1aozA1 GLU 153 HB2 -0.07 0.07 0.10 -0.04 2.09 2.15 1aozA1 GLU 153 HB3 -0.03 0.02 -0.05 -0.04 1.99 1.89 1aozA1 GLU 153 HG2 -0.35 -0.05 0.03 -0.04 2.34 1.93 1aozA1 GLU 153 HG3 -0.23 0.21 0.07 -0.04 2.34 2.36 1aozA1 VAL 154 H -0.03 0.27 -0.32 -0.55 8.24 7.60 1aozA1 VAL 154 HA 0.05 0.07 0.44 -0.75 4.13 3.93 1aozA1 VAL 154 HB 0.00 0.03 0.19 -0.04 2.12 2.31 1aozA1 VAL 154 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 1aozA1 VAL 154 HG23 0.02 0.02 0.06 -0.04 0.95 1.01 1aozA1 GLY 155 H -0.02 0.61 -0.04 -0.55 8.43 8.43 1aozA1 GLY 155 HA2 0.04 -0.00 0.35 -0.51 4.01 3.88 1aozA1 GLY 155 HA3 0.00 0.06 0.34 -0.51 4.01 3.90 1aozA1 LEU 156 H 0.01 0.51 -0.21 -0.55 8.37 8.13 1aozA1 LEU 156 HA 0.16 -0.03 0.63 -0.75 4.35 4.36 1aozA1 LEU 156 HB2 0.08 0.12 0.08 -0.04 1.64 1.88 1aozA1 LEU 156 HB3 0.28 0.00 0.08 -0.04 1.64 1.97 1aozA1 LEU 156 HG -0.07 0.07 0.06 -0.04 1.64 1.66 1aozA1 LEU 156 HD13 -0.08 -0.02 0.01 -0.04 0.93 0.79 1aozA1 LEU 156 HD23 0.30 -0.03 0.04 -0.04 0.89 1.16 1aozA1 SER 157 H 0.12 0.44 -0.43 -0.55 8.46 8.05 1aozA1 SER 157 HA 0.11 0.16 0.86 -0.75 4.49 4.86 1aozA1 SER 157 HB2 0.08 -0.00 0.15 -0.04 3.95 4.13 1aozA1 SER 157 HB3 0.00 -0.08 0.16 -0.04 3.93 3.97 1aozA1 SER 158 H 0.14 0.22 -0.26 -0.55 8.46 8.01 1aozA1 SER 158 HA 0.17 0.09 0.77 -0.75 4.49 4.77 1aozA1 SER 158 HB2 0.07 0.09 0.08 -0.04 3.95 4.15 1aozA1 SER 158 HB3 0.06 0.05 -0.06 -0.04 3.93 3.93 1aozA1 LYS 159 H 0.00 0.20 0.08 -0.55 8.42 8.14 1aozA1 LYS 159 HA -0.09 0.15 0.70 -0.75 4.32 4.33 1aozA1 LYS 159 HB2 -0.15 -0.02 -0.09 -0.04 1.87 1.57 1aozA1 LYS 159 HB3 -0.24 0.05 -0.01 -0.04 1.79 1.54 1aozA1 LYS 159 HG2 -1.19 0.05 -0.18 -0.04 1.46 0.10 1aozA1 LYS 159 HG3 -0.32 -0.03 0.01 -0.04 1.46 1.08 1aozA1 LYS 159 HD2 -0.19 -0.05 -0.02 -0.04 1.69 1.38 1aozA1 LYS 159 HD3 -0.34 -0.04 0.00 -0.04 1.68 1.27 1aozA1 LYS 159 HE2 -0.65 0.15 0.07 -0.04 2.99 2.51 1aozA1 LYS 159 HE3 -0.20 -0.05 0.01 -0.04 2.99 2.71 1aozA1 PRO 160 HA -0.02 0.01 0.36 -0.51 4.44 4.28 1aozA1 PRO 160 HB2 0.01 0.14 0.03 -0.04 2.28 2.42 1aozA1 PRO 160 HB3 -0.01 -0.03 0.12 -0.04 2.02 2.06 1aozA1 PRO 160 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 1aozA1 PRO 160 HG3 -0.00 -0.03 0.08 -0.04 2.03 2.04 1aozA1 PRO 160 HD2 -0.01 0.16 0.58 -0.04 3.68 4.37 1aozA1 PRO 160 HD3 -0.03 0.02 -0.02 -0.04 3.65 3.57 1aozA1 ILE 161 H 0.03 0.01 0.14 -0.55 8.25 7.87 1aozA1 ILE 161 HA 0.10 0.28 0.53 -0.75 4.18 4.33 1aozA1 ILE 161 HB 0.08 -0.01 0.23 -0.04 1.89 2.15 1aozA1 ILE 161 HG12 0.20 -0.12 -0.20 -0.04 1.49 1.33 1aozA1 ILE 161 HG13 0.16 0.18 0.19 -0.04 1.21 1.70 1aozA1 ILE 161 HG23 0.06 -0.06 -0.01 -0.04 0.93 0.88 1aozA1 ILE 161 HD13 0.19 -0.00 0.07 -0.04 0.88 1.10 1aozA1 ARG 162 H 0.11 0.75 0.13 -0.55 8.46 8.90 1aozA1 ARG 162 HA 0.10 0.09 0.70 -0.75 4.34 4.48 1aozA1 ARG 162 HB2 0.04 -0.10 0.17 -0.04 1.90 1.98 1aozA1 ARG 162 HB3 0.04 -0.02 0.03 -0.04 1.80 1.81 1aozA1 ARG 162 HG2 0.05 0.07 -0.13 -0.04 1.67 1.61 1aozA1 ARG 162 HG3 0.05 0.13 -0.09 -0.04 1.67 1.71 1aozA1 ARG 162 HD2 0.02 -0.07 -0.00 -0.04 3.22 3.13 1aozA1 ARG 162 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 1aozA1 TRP 163 H 0.30 0.12 -0.08 -0.55 7.97 7.76 1aozA1 TRP 163 HA 0.02 0.10 0.55 -0.75 4.62 4.54 1aozA1 TRP 163 HB2 0.05 0.05 0.04 -0.04 3.23 3.33 1aozA1 TRP 163 HB3 0.04 0.01 0.04 -0.04 3.23 3.28 1aozA1 TRP 163 HD1 0.06 0.05 -0.08 -0.04 7.22 7.20 1aozA1 TRP 163 HE1 0.09 0.03 -0.11 -0.04 10.20 10.17 1aozA1 TRP 163 HE3 0.10 0.10 0.03 -0.04 7.59 7.78 1aozA1 TRP 163 HZ2 0.12 0.02 -0.08 -0.04 7.44 7.45 1aozA1 TRP 163 HZ3 0.21 0.03 -0.04 -0.04 7.13 7.29 1aozA1 TRP 163 HH2 0.13 0.01 -0.04 -0.04 7.19 7.25 1aozA1 ILE 164 H -0.98 0.11 0.13 -0.55 8.25 6.96 1aozA1 ILE 164 HA -0.34 0.08 0.26 -0.75 4.18 3.43 1aozA1 ILE 164 HB -0.94 -0.02 0.05 -0.04 1.89 0.94 1aozA1 ILE 164 HG12 -1.78 -0.10 0.05 -0.04 1.49 -0.37 1aozA1 ILE 164 HG13 -0.72 0.37 -0.18 -0.04 1.21 0.64 1aozA1 ILE 164 HG23 -0.58 -0.01 0.05 -0.04 0.93 0.35 1aozA1 ILE 164 HD13 -1.01 -0.03 -0.05 -0.04 0.88 -0.25 1aozA1 GLY 165 H -1.21 -0.08 -0.32 -0.55 8.43 6.28 1aozA1 GLY 165 HA2 0.14 -0.05 0.24 -0.51 4.01 3.84 1aozA1 GLY 165 HA3 0.04 0.17 0.40 -0.51 4.01 4.12 1aozA1 GLU 166 H 0.09 0.08 0.09 -0.55 8.60 8.31 1aozA1 GLU 166 HA 0.08 0.03 0.44 -0.75 4.29 4.08 1aozA1 GLU 166 HB2 -0.03 0.03 0.03 -0.04 2.09 2.09 1aozA1 GLU 166 HB3 -0.07 0.05 -0.00 -0.04 1.99 1.92 1aozA1 GLU 166 HG2 0.05 -0.03 0.03 -0.04 2.34 2.35 1aozA1 GLU 166 HG3 -0.01 0.00 0.02 -0.04 2.34 2.30 1aozA1 PRO 167 HA -1.78 0.06 0.41 -0.51 4.44 2.62 1aozA1 PRO 167 HB2 -0.90 0.03 0.04 -0.04 2.28 1.41 1aozA1 PRO 167 HB3 -2.49 -0.05 -0.00 -0.04 2.02 -0.56 1aozA1 PRO 167 HG2 -0.34 0.08 -0.08 -0.04 2.03 1.65 1aozA1 PRO 167 HG3 -0.39 -0.08 0.04 -0.04 2.03 1.56 1aozA1 PRO 167 HD2 -0.14 0.05 0.17 -0.04 3.68 3.72 1aozA1 PRO 167 HD3 -0.13 0.10 0.15 -0.04 3.65 3.72 1aozA1 GLN 168 H -0.68 0.42 0.41 -0.55 8.47 8.07 1aozA1 GLN 168 HA -0.12 0.16 0.48 -0.75 4.36 4.12 1aozA1 GLN 168 HB2 -0.56 0.03 0.18 -0.04 2.15 1.76 1aozA1 GLN 168 HB3 -0.48 -0.00 0.04 -0.04 2.02 1.53 1aozA1 GLN 168 HG2 -1.24 -0.05 0.06 -0.04 2.40 1.13 1aozA1 GLN 168 HG3 -0.21 0.06 0.07 -0.04 2.39 2.28 1aozA1 GLN 168 HE21 -0.06 0.08 0.03 -0.04 6.97 6.97 1aozA1 GLN 168 HE22 -0.09 0.04 -0.00 -0.04 7.69 7.60 1aozA1 THR 169 H -0.20 0.20 0.13 -0.55 8.28 7.86 1aozA1 THR 169 HA 0.03 0.24 0.83 -0.75 4.39 4.73 1aozA1 THR 169 HB 0.22 -0.09 -0.16 -0.04 4.32 4.24 1aozA1 THR 169 HG23 0.10 0.07 -0.30 -0.04 1.22 1.05 1aozA1 ILE 170 H -0.01 0.30 0.13 -0.55 8.25 8.11 1aozA1 ILE 170 HA -0.03 0.10 0.97 -0.75 4.18 4.46 1aozA1 ILE 170 HB -0.02 -0.00 0.14 -0.04 1.89 1.96 1aozA1 ILE 170 HG12 -0.06 0.16 -0.01 -0.04 1.49 1.53 1aozA1 ILE 170 HG13 -0.05 0.02 0.02 -0.04 1.21 1.16 1aozA1 ILE 170 HG23 -0.03 0.02 -0.06 -0.04 0.93 0.82 1aozA1 ILE 170 HD13 -0.09 -0.01 -0.08 -0.04 0.88 0.66 1aozA1 LEU 171 H 0.02 0.62 0.19 -0.55 8.37 8.65 1aozA1 LEU 171 HA 0.05 0.40 0.57 -0.75 4.35 4.62 1aozA1 LEU 171 HB2 0.12 -0.04 -0.31 -0.04 1.64 1.37 1aozA1 LEU 171 HB3 0.08 -0.12 -0.23 -0.04 1.64 1.33 1aozA1 LEU 171 HG 0.10 0.13 -0.73 -0.04 1.64 1.10 1aozA1 LEU 171 HD13 0.05 0.00 -0.57 -0.04 0.93 0.37 1aozA1 LEU 171 HD23 0.26 -0.01 -0.30 -0.04 0.89 0.79 1aozA1 LEU 172 H 0.03 0.86 0.29 -0.55 8.37 9.01 1aozA1 LEU 172 HA -0.01 0.11 0.87 -0.75 4.35 4.57 1aozA1 LEU 172 HB2 0.04 0.10 0.16 -0.04 1.64 1.90 1aozA1 LEU 172 HB3 0.06 0.03 0.01 -0.04 1.64 1.69 1aozA1 LEU 172 HG 0.06 -0.02 -0.10 -0.04 1.64 1.55 1aozA1 LEU 172 HD13 0.02 -0.00 -0.28 -0.04 0.93 0.62 1aozA1 LEU 172 HD23 0.02 0.02 -0.28 -0.04 0.89 0.61 1aozA1 ASN 173 H -0.09 0.54 0.25 -0.55 8.53 8.68 1aozA1 ASN 173 HA -0.17 -0.03 0.39 -0.75 4.76 4.20 1aozA1 ASN 173 HB2 -0.22 0.11 -0.02 -0.04 2.88 2.71 1aozA1 ASN 173 HB3 -0.28 0.05 0.30 -0.04 2.79 2.82 1aozA1 ASN 173 HD21 -0.62 0.42 0.23 -0.04 7.03 7.02 1aozA1 ASN 173 HD22 -1.88 -0.00 0.04 -0.04 7.74 5.86 1aozA1 GLY 174 H -0.05 0.06 -0.41 -0.55 8.43 7.48 1aozA1 GLY 174 HA2 -0.02 -0.09 0.11 -0.51 4.01 3.51 1aozA1 GLY 174 HA3 -0.28 0.16 0.31 -0.51 4.01 3.69 1aozA1 ARG 175 H 0.04 0.28 -0.39 -0.55 8.46 7.84 1aozA1 ARG 175 HA 0.09 0.38 1.09 -0.75 4.34 5.15 1aozA1 ARG 175 HB2 0.09 -0.09 0.01 -0.04 1.90 1.87 1aozA1 ARG 175 HB3 0.08 0.03 -0.11 -0.04 1.80 1.76 1aozA1 ARG 175 HG2 0.13 0.34 0.03 -0.04 1.67 2.13 1aozA1 ARG 175 HG3 0.11 -0.07 -0.35 -0.04 1.67 1.31 1aozA1 ARG 175 HD2 0.15 -0.11 0.02 -0.04 3.22 3.24 1aozA1 ARG 175 HD3 0.13 0.40 -0.09 -0.04 3.22 3.63 1aozA1 GLY 176 H 0.05 0.57 0.42 -0.55 8.43 8.92 1aozA1 GLY 176 HA2 0.05 0.05 0.59 -0.51 4.01 4.18 1aozA1 GLY 176 HA3 0.06 0.06 0.33 -0.51 4.01 3.94 1aozA1 GLN 177 H 0.06 0.26 0.25 -0.55 8.47 8.49 1aozA1 GLN 177 HA 0.09 0.20 1.11 -0.75 4.36 5.00 1aozA1 GLN 177 HB2 0.03 -0.03 0.14 -0.04 2.15 2.25 1aozA1 GLN 177 HB3 0.04 0.03 -0.06 -0.04 2.02 1.99 1aozA1 GLN 177 HG2 0.04 -0.09 -0.11 -0.04 2.40 2.19 1aozA1 GLN 177 HG3 0.04 0.15 -0.19 -0.04 2.39 2.36 1aozA1 GLN 177 HE21 0.05 -0.02 -0.04 -0.04 6.97 6.92 1aozA1 GLN 177 HE22 0.05 0.58 -0.02 -0.04 7.69 8.26 1aozA1 PHE 178 H 0.21 0.30 0.21 -0.55 8.34 8.52 1aozA1 PHE 178 HA 0.02 0.18 0.89 -0.75 4.62 4.96 1aozA1 PHE 178 HB2 0.15 -0.03 -0.03 -0.04 3.15 3.20 1aozA1 PHE 178 HB3 0.12 0.08 0.11 -0.04 3.06 3.32 1aozA1 PHE 178 HD2 0.05 0.09 -0.06 -0.04 7.28 7.31 1aozA1 PHE 178 HE2 -0.02 0.02 0.04 -0.04 7.38 7.38 1aozA1 PHE 178 HZ -0.00 -0.01 0.03 -0.04 7.32 7.29 1aozA1 ASP 179 H -0.64 0.19 0.18 -0.55 8.40 7.58 1aozA1 ASP 179 HA -0.38 0.01 0.35 -0.75 4.63 3.86 1aozA1 ASP 179 HB2 -0.11 0.09 -0.36 -0.04 2.71 2.29 1aozA1 ASP 179 HB3 -0.10 -0.00 0.20 -0.04 2.70 2.76 1aozA1 CYS 180 H -0.08 0.30 -0.41 -0.55 8.50 7.76 1aozA1 CYS 180 HA -0.05 0.12 0.61 -0.75 4.58 4.50 1aozA1 CYS 180 HB2 -0.02 0.03 -0.42 -0.04 2.97 2.53 1aozA1 CYS 180 HB3 -0.02 0.09 -0.34 -0.04 2.97 2.66 1aozA1 SER 181 H -0.03 0.74 0.27 -0.55 8.46 8.90 1aozA1 SER 181 HA -0.03 0.25 1.01 -0.75 4.49 4.96 1aozA1 SER 181 HB2 -0.07 0.10 -0.10 -0.04 3.95 3.85 1aozA1 SER 181 HB3 -0.04 0.01 -0.02 -0.04 3.93 3.84 1aozA1 ILE 182 H 0.01 0.27 0.13 -0.55 8.25 8.11 1aozA1 ILE 182 HA 0.07 0.10 0.56 -0.75 4.18 4.16 1aozA1 ILE 182 HB 0.18 0.05 0.10 -0.04 1.89 2.19 1aozA1 ILE 182 HG12 0.06 -0.02 0.05 -0.04 1.49 1.54 1aozA1 ILE 182 HG13 0.30 0.02 -0.22 -0.04 1.21 1.27 1aozA1 ILE 182 HG23 0.06 0.01 -0.01 -0.04 0.93 0.96 1aozA1 ILE 182 HD13 0.21 0.01 -0.16 -0.04 0.88 0.91 1aozA1 ALA 183 H -0.04 0.04 -0.37 -0.55 8.40 7.48 1aozA1 ALA 183 HA 0.29 0.24 0.78 -0.75 4.34 4.90 1aozA1 ALA 183 HB3 -0.47 0.03 0.05 -0.04 1.41 0.97 1aozA1 ALA 184 H 0.01 0.37 -0.41 -0.55 8.40 7.83 1aozA1 ALA 184 HA -0.01 0.07 0.32 -0.75 4.34 3.96 1aozA1 ALA 184 HB3 -0.02 0.06 -0.17 -0.04 1.41 1.23 1aozA1 LYS 185 H -0.17 0.14 -0.50 -0.55 8.42 7.34 1aozA1 LYS 185 HA -0.13 0.11 0.24 -0.75 4.32 3.79 1aozA1 LYS 185 HB2 -0.20 -0.01 0.06 -0.04 1.87 1.69 1aozA1 LYS 185 HB3 -0.20 -0.02 0.01 -0.04 1.79 1.53 1aozA1 LYS 185 HG2 -1.03 0.01 -0.13 -0.04 1.46 0.26 1aozA1 LYS 185 HG3 -0.80 0.03 -0.40 -0.04 1.46 0.25 1aozA1 LYS 185 HD2 -0.18 -0.05 -0.03 -0.04 1.69 1.39 1aozA1 LYS 185 HD3 -0.18 -0.01 -0.04 -0.04 1.68 1.41 1aozA1 LYS 185 HE2 -0.08 -0.02 -0.07 -0.04 2.99 2.78 1aozA1 LYS 185 HE3 -0.18 0.15 -0.13 -0.04 2.99 2.79 1aozA1 TYR 186 H -0.07 0.26 -0.42 -0.55 8.29 7.51 1aozA1 TYR 186 HA 0.00 0.16 0.69 -0.75 4.56 4.65 1aozA1 TYR 186 HB2 -0.05 0.04 -0.01 -0.04 3.06 3.00 1aozA1 TYR 186 HB3 -0.02 -0.03 0.11 -0.04 2.98 3.01 1aozA1 TYR 186 HD2 -0.01 0.14 -0.03 -0.04 7.15 7.22 1aozA1 TYR 186 HE2 0.26 0.05 -0.20 -0.04 6.85 6.92 1aozA1 ASP 187 H 0.01 0.41 -0.31 -0.55 8.40 7.96 1aozA1 ASP 187 HA 0.01 0.06 0.58 -0.75 4.63 4.52 1aozA1 ASP 187 HB2 0.02 0.16 -0.25 -0.04 2.71 2.60 1aozA1 ASP 187 HB3 0.00 -0.02 0.02 -0.04 2.70 2.67 1aozA1 SER 188 H -0.01 0.17 0.05 -0.55 8.46 8.13 1aozA1 SER 188 HA -0.02 0.16 0.27 -0.75 4.49 4.15 1aozA1 SER 188 HB2 -0.01 -0.02 -0.00 -0.04 3.95 3.88 1aozA1 SER 188 HB3 -0.01 0.02 0.13 -0.04 3.93 4.03 1aozA1 ASN 189 H -0.02 0.02 -0.56 -0.55 8.53 7.42 1aozA1 ASN 189 HA -0.02 0.15 0.74 -0.75 4.76 4.87 1aozA1 ASN 189 HB2 -0.02 -0.01 -0.08 -0.04 2.88 2.72 1aozA1 ASN 189 HB3 -0.02 0.00 0.03 -0.04 2.79 2.76 1aozA1 ASN 189 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.90 1aozA1 ASN 189 HD22 -0.01 0.07 -0.23 -0.04 7.74 7.52 1aozA1 LEU 190 H -0.02 0.54 0.00 -0.55 8.37 8.34 1aozA1 LEU 190 HA -0.04 0.07 0.78 -0.75 4.35 4.40 1aozA1 LEU 190 HB2 -0.03 0.18 0.14 -0.04 1.64 1.89 1aozA1 LEU 190 HB3 -0.04 -0.07 -0.03 -0.04 1.64 1.47 1aozA1 LEU 190 HG -0.03 -0.04 -0.05 -0.04 1.64 1.47 1aozA1 LEU 190 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.71 1aozA1 LEU 190 HD23 -0.06 0.01 -0.06 -0.04 0.89 0.74 1aozA1 GLU 191 H -0.05 0.12 0.11 -0.55 8.60 8.24 1aozA1 GLU 191 HA -0.03 0.20 0.69 -0.75 4.29 4.40 1aozA1 GLU 191 HB2 -0.05 -0.01 0.14 -0.04 2.09 2.13 1aozA1 GLU 191 HB3 -0.04 0.04 0.23 -0.04 1.99 2.17 1aozA1 GLU 191 HG2 -0.03 0.01 0.06 -0.04 2.34 2.35 1aozA1 GLU 191 HG3 -0.02 0.07 0.06 -0.04 2.34 2.40 1aozA1 PRO 192 HA -0.01 0.10 0.66 -0.51 4.44 4.67 1aozA1 PRO 192 HB2 -0.01 -0.00 -0.04 -0.04 2.28 2.19 1aozA1 PRO 192 HB3 -0.01 0.03 0.05 -0.04 2.02 2.04 1aozA1 PRO 192 HG2 -0.02 0.01 0.05 -0.04 2.03 2.02 1aozA1 PRO 192 HG3 -0.03 0.07 -0.01 -0.04 2.03 2.02 1aozA1 PRO 192 HD2 -0.02 0.06 0.21 -0.04 3.68 3.89 1aozA1 PRO 192 HD3 -0.02 0.32 0.32 -0.04 3.65 4.23 1aozA1 CYS 193 H 0.00 0.18 0.06 -0.55 8.50 8.20 1aozA1 CYS 193 HA 0.00 0.14 0.57 -0.75 4.58 4.54 1aozA1 CYS 193 HB2 0.02 -0.03 -0.12 -0.04 2.97 2.80 1aozA1 CYS 193 HB3 0.01 0.06 -0.16 -0.04 2.97 2.85 1aozA1 LYS 194 H 0.00 0.21 0.10 -0.55 8.42 8.17 1aozA1 LYS 194 HA -0.00 0.13 0.76 -0.75 4.32 4.45 1aozA1 LYS 194 HB2 -0.00 -0.01 0.16 -0.04 1.87 1.98 1aozA1 LYS 194 HB3 -0.00 -0.03 0.04 -0.04 1.79 1.75 1aozA1 LYS 194 HG2 -0.01 0.00 -0.05 -0.04 1.46 1.36 1aozA1 LYS 194 HG3 -0.00 0.06 -0.36 -0.04 1.46 1.11 1aozA1 LYS 194 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.60 1aozA1 LYS 194 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 1aozA1 LYS 194 HE2 -0.00 -0.05 0.06 -0.04 2.99 2.95 1aozA1 LYS 194 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 1aozA1 LEU 195 H 0.00 0.34 -0.02 -0.55 8.37 8.14 1aozA1 LEU 195 HA -0.00 0.08 0.63 -0.75 4.35 4.30 1aozA1 LEU 195 HB2 0.01 0.09 -0.04 -0.04 1.64 1.65 1aozA1 LEU 195 HB3 0.01 -0.17 -0.03 -0.04 1.64 1.40 1aozA1 LEU 195 HG 0.01 0.05 -0.51 -0.04 1.64 1.15 1aozA1 LEU 195 HD13 0.03 0.02 -0.15 -0.04 0.93 0.79 1aozA1 LEU 195 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1aozA1 LYS 196 H -0.00 0.13 0.11 -0.55 8.42 8.11 1aozA1 LYS 196 HA -0.00 0.21 0.74 -0.75 4.32 4.51 1aozA1 LYS 196 HB2 -0.00 -0.09 0.05 -0.04 1.87 1.79 1aozA1 LYS 196 HB3 -0.00 0.07 0.13 -0.04 1.79 1.95 1aozA1 LYS 196 HG2 -0.01 0.06 0.00 -0.04 1.46 1.48 1aozA1 LYS 196 HG3 -0.01 -0.07 0.01 -0.04 1.46 1.36 1aozA1 LYS 196 HD2 -0.01 0.03 0.01 -0.04 1.69 1.69 1aozA1 LYS 196 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.65 1aozA1 LYS 196 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1aozA1 LYS 196 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1aozA1 GLY 197 H 0.00 -0.04 -0.17 -0.55 8.43 7.68 1aozA1 GLY 197 HA2 0.02 0.05 0.25 -0.51 4.01 3.82 1aozA1 GLY 197 HA3 0.01 0.25 0.69 -0.51 4.01 4.45 1aozA1 SER 198 H 0.00 -0.10 -0.11 -0.55 8.46 7.71 1aozA1 SER 198 HA 0.01 0.29 0.71 -0.75 4.49 4.76 1aozA1 SER 198 HB2 -0.00 0.02 0.07 -0.04 3.95 4.00 1aozA1 SER 198 HB3 0.00 0.06 -0.05 -0.04 3.93 3.90 1aozA1 GLU 199 H -0.00 -0.11 -0.09 -0.55 8.60 7.85 1aozA1 GLU 199 HA -0.05 0.15 0.54 -0.75 4.29 4.17 1aozA1 GLU 199 HB2 -0.02 -0.02 -0.03 -0.04 2.09 1.99 1aozA1 GLU 199 HB3 -0.05 -0.01 0.10 -0.04 1.99 1.99 1aozA1 GLU 199 HG2 -0.02 0.13 0.06 -0.04 2.34 2.47 1aozA1 GLU 199 HG3 -0.03 0.07 0.02 -0.04 2.34 2.36 1aozA1 SER 200 H -0.14 0.10 0.19 -0.55 8.46 8.06 1aozA1 SER 200 HA -0.00 0.17 0.32 -0.75 4.49 4.23 1aozA1 SER 200 HB2 -0.34 0.10 0.00 -0.04 3.95 3.67 1aozA1 SER 200 HB3 -0.55 0.00 0.12 -0.04 3.93 3.46 1aozA1 CYS 201 H -0.04 -0.12 -0.25 -0.55 8.50 7.53 1aozA1 CYS 201 HA 0.04 0.36 0.94 -0.75 4.58 5.16 1aozA1 CYS 201 HB2 0.03 0.39 0.25 -0.04 2.97 3.60 1aozA1 CYS 201 HB3 -0.02 -0.24 -0.10 -0.04 2.97 2.56 1aozA1 ALA 202 H 0.02 0.28 -0.43 -0.55 8.40 7.73 1aozA1 ALA 202 HA 0.03 -0.01 0.36 -0.75 4.34 3.97 1aozA1 ALA 202 HB3 0.03 -0.03 -0.02 -0.04 1.41 1.34 1aozA1 PRO 203 HA 0.08 0.08 0.38 -0.51 4.44 4.47 1aozA1 PRO 203 HB2 0.03 -0.06 -0.08 -0.04 2.28 2.14 1aozA1 PRO 203 HB3 0.06 0.16 0.16 -0.04 2.02 2.36 1aozA1 PRO 203 HG2 0.03 -0.01 0.04 -0.04 2.03 2.04 1aozA1 PRO 203 HG3 0.06 0.00 0.03 -0.04 2.03 2.09 1aozA1 PRO 203 HD2 0.04 -0.05 0.20 -0.04 3.68 3.82 1aozA1 PRO 203 HD3 0.05 0.17 0.14 -0.04 3.65 3.98 1aozA1 TYR 204 H 0.20 0.18 0.13 -0.55 8.29 8.24 1aozA1 TYR 204 HA 0.05 0.11 0.70 -0.75 4.56 4.66 1aozA1 TYR 204 HB2 0.06 0.13 0.13 -0.04 3.06 3.34 1aozA1 TYR 204 HB3 0.09 -0.06 0.17 -0.04 2.98 3.14 1aozA1 TYR 204 HD2 0.20 -0.02 -0.07 -0.04 7.15 7.23 1aozA1 TYR 204 HE2 0.03 -0.05 -0.02 -0.04 6.85 6.76 1aozA1 ILE 205 H -0.18 0.21 0.04 -0.55 8.25 7.78 1aozA1 ILE 205 HA -0.14 0.01 0.66 -0.75 4.18 3.96 1aozA1 ILE 205 HB -0.24 -0.00 0.09 -0.04 1.89 1.69 1aozA1 ILE 205 HG12 -0.08 -0.00 -0.03 -0.04 1.49 1.34 1aozA1 ILE 205 HG13 -0.10 -0.12 -0.02 -0.04 1.21 0.92 1aozA1 ILE 205 HG23 -0.38 0.00 -0.21 -0.04 0.93 0.29 1aozA1 ILE 205 HD13 -0.02 0.03 -0.13 -0.04 0.88 0.71 1aozA1 PHE 206 H -0.06 0.40 0.28 -0.55 8.34 8.41 1aozA1 PHE 206 HA -0.17 0.09 0.63 -0.75 4.62 4.42 1aozA1 PHE 206 HB2 -0.08 0.01 0.22 -0.04 3.15 3.26 1aozA1 PHE 206 HB3 -0.11 -0.01 -0.07 -0.04 3.06 2.83 1aozA1 PHE 206 HD2 0.08 -0.00 -0.22 -0.04 7.28 7.10 1aozA1 PHE 206 HE2 0.20 0.00 -0.14 -0.04 7.38 7.40 1aozA1 PHE 206 HZ 0.12 -0.04 -0.17 -0.04 7.32 7.19 1aozA1 HIS 207 H -0.05 0.21 0.16 -0.55 8.41 8.19 1aozA1 HIS 207 HA -0.03 0.26 0.91 -0.75 4.63 5.02 1aozA1 HIS 207 HB2 -0.04 -0.04 0.12 -0.04 3.26 3.26 1aozA1 HIS 207 HB3 -0.03 0.01 -0.00 -0.04 3.20 3.13 1aozA1 HIS 207 HD2 -0.08 -0.00 0.02 -0.04 6.97 6.87 1aozA1 HIS 207 HE1 -0.04 -0.05 -0.07 -0.04 7.75 7.55 1aozA1 VAL 208 H -0.04 0.80 0.30 -0.55 8.24 8.75 1aozA1 VAL 208 HA -0.31 0.12 0.77 -0.75 4.13 3.96 1aozA1 VAL 208 HB -0.50 0.06 -0.06 -0.04 2.12 1.59 1aozA1 VAL 208 HG13 -0.80 -0.02 -0.35 -0.04 0.97 -0.24 1aozA1 VAL 208 HG23 -0.34 -0.01 -0.29 -0.04 0.95 0.27 1aozA1 SER 209 H 0.15 0.11 0.12 -0.55 8.46 8.30 1aozA1 SER 209 HA -0.01 0.24 0.93 -0.75 4.49 4.90 1aozA1 SER 209 HB2 0.11 -0.04 0.09 -0.04 3.95 4.06 1aozA1 SER 209 HB3 0.05 0.09 0.11 -0.04 3.93 4.13 1aozA1 PRO 210 HA -0.04 0.09 0.68 -0.51 4.44 4.65 1aozA1 PRO 210 HB2 0.07 -0.02 0.04 -0.04 2.28 2.32 1aozA1 PRO 210 HB3 0.13 0.04 0.14 -0.04 2.02 2.30 1aozA1 PRO 210 HG2 0.11 0.05 0.12 -0.04 2.03 2.28 1aozA1 PRO 210 HG3 0.23 0.06 0.10 -0.04 2.03 2.38 1aozA1 PRO 210 HD2 0.04 0.06 0.26 -0.04 3.68 4.00 1aozA1 PRO 210 HD3 0.01 0.28 0.26 -0.04 3.65 4.17 1aozA1 LYS 211 H 0.09 0.54 0.26 -0.55 8.42 8.76 1aozA1 LYS 211 HA 0.07 -0.01 0.18 -0.75 4.32 3.81 1aozA1 LYS 211 HB2 0.06 -0.01 0.06 -0.04 1.87 1.94 1aozA1 LYS 211 HB3 0.06 -0.04 -0.48 -0.04 1.79 1.29 1aozA1 LYS 211 HG2 0.04 -0.03 0.14 -0.04 1.46 1.56 1aozA1 LYS 211 HG3 0.04 -0.04 0.00 -0.04 1.46 1.42 1aozA1 LYS 211 HD2 0.04 -0.01 -0.10 -0.04 1.69 1.57 1aozA1 LYS 211 HD3 0.03 0.15 -0.05 -0.04 1.68 1.78 1aozA1 LYS 211 HE2 0.03 -0.03 0.02 -0.04 2.99 2.97 1aozA1 LYS 211 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 1aozA1 LYS 212 H 0.08 0.12 -0.26 -0.55 8.42 7.81 1aozA1 LYS 212 HA -0.03 0.21 0.93 -0.75 4.32 4.68 1aozA1 LYS 212 HB2 0.07 -0.00 -0.06 -0.04 1.87 1.84 1aozA1 LYS 212 HB3 -0.29 -0.07 0.09 -0.04 1.79 1.48 1aozA1 LYS 212 HG2 0.04 0.33 -0.37 -0.04 1.46 1.42 1aozA1 LYS 212 HG3 0.11 -0.09 -0.09 -0.04 1.46 1.35 1aozA1 LYS 212 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.59 1aozA1 LYS 212 HD3 -0.06 -0.06 0.01 -0.04 1.68 1.53 1aozA1 LYS 212 HE2 0.03 0.14 -0.12 -0.04 2.99 3.00 1aozA1 LYS 212 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 1aozA1 THR 213 H -0.20 0.16 0.22 -0.55 8.28 7.92 1aozA1 THR 213 HA 0.02 0.31 1.13 -0.75 4.39 5.10 1aozA1 THR 213 HB -0.07 -0.09 0.17 -0.04 4.32 4.29 1aozA1 THR 213 HG23 0.03 0.03 -0.01 -0.04 1.22 1.23 1aozA1 TYR 214 H 0.13 0.60 0.34 -0.55 8.29 8.80 1aozA1 TYR 214 HA 0.02 0.15 1.08 -0.75 4.56 5.06 1aozA1 TYR 214 HB2 -0.03 -0.03 -0.07 -0.04 3.06 2.88 1aozA1 TYR 214 HB3 -0.06 0.06 -0.23 -0.04 2.98 2.72 1aozA1 TYR 214 HD2 -0.02 -0.00 -0.31 -0.04 7.15 6.78 1aozA1 TYR 214 HE2 -0.03 0.09 -0.07 -0.04 6.85 6.79 1aozA1 ARG 215 H -0.06 0.62 0.37 -0.55 8.46 8.84 1aozA1 ARG 215 HA -0.24 0.25 0.91 -0.75 4.34 4.51 1aozA1 ARG 215 HB2 -1.12 0.02 0.02 -0.04 1.90 0.78 1aozA1 ARG 215 HB3 -0.70 0.04 0.22 -0.04 1.80 1.32 1aozA1 ARG 215 HG2 -0.30 -0.05 -0.08 -0.04 1.67 1.20 1aozA1 ARG 215 HG3 -0.24 0.03 -0.41 -0.04 1.67 1.00 1aozA1 ARG 215 HD2 -0.16 -0.04 -0.13 -0.04 3.22 2.85 1aozA1 ARG 215 HD3 -0.34 0.03 -0.11 -0.04 3.22 2.76 1aozA1 ILE 216 H -0.13 0.74 0.26 -0.55 8.25 8.57 1aozA1 ILE 216 HA -0.17 0.25 0.97 -0.75 4.18 4.48 1aozA1 ILE 216 HB -0.10 -0.06 0.07 -0.04 1.89 1.75 1aozA1 ILE 216 HG12 -0.12 0.01 -0.22 -0.04 1.49 1.12 1aozA1 ILE 216 HG13 -0.03 -0.01 -0.35 -0.04 1.21 0.78 1aozA1 ILE 216 HG23 -0.18 0.00 -0.22 -0.04 0.93 0.50 1aozA1 ILE 216 HD13 0.14 -0.01 -0.19 -0.04 0.88 0.78 1aozA1 ARG 217 H -0.15 0.62 0.33 -0.55 8.46 8.71 1aozA1 ARG 217 HA -0.12 0.17 0.91 -0.75 4.34 4.55 1aozA1 ARG 217 HB2 -0.11 -0.10 0.20 -0.04 1.90 1.85 1aozA1 ARG 217 HB3 -0.10 -0.00 0.09 -0.04 1.80 1.74 1aozA1 ARG 217 HG2 -0.10 -0.01 -0.10 -0.04 1.67 1.43 1aozA1 ARG 217 HG3 -0.10 0.09 -0.04 -0.04 1.67 1.57 1aozA1 ARG 217 HD2 -0.02 0.00 -0.10 -0.04 3.22 3.06 1aozA1 ARG 217 HD3 -0.04 -0.03 -0.05 -0.04 3.22 3.05 1aozA1 ILE 218 H -0.12 0.68 0.37 -0.55 8.25 8.63 1aozA1 ILE 218 HA -0.19 0.25 0.89 -0.75 4.18 4.38 1aozA1 ILE 218 HB -0.16 -0.06 0.05 -0.04 1.89 1.67 1aozA1 ILE 218 HG12 -0.55 0.02 -0.24 -0.04 1.49 0.67 1aozA1 ILE 218 HG13 -0.30 -0.04 -0.75 -0.04 1.21 0.08 1aozA1 ILE 218 HG23 -0.28 -0.00 -0.17 -0.04 0.93 0.44 1aozA1 ILE 218 HD13 -0.65 -0.02 -0.18 -0.04 0.88 -0.01 1aozA1 ALA 219 H -0.20 0.55 0.36 -0.55 8.40 8.56 1aozA1 ALA 219 HA -0.19 0.27 1.04 -0.75 4.34 4.71 1aozA1 ALA 219 HB3 -0.32 -0.00 -0.07 -0.04 1.41 0.97 1aozA1 SER 220 H -0.39 0.60 0.22 -0.55 8.46 8.34 1aozA1 SER 220 HA -0.33 0.20 1.19 -0.75 4.49 4.80 1aozA1 SER 220 HB2 -0.13 0.03 -0.22 -0.04 3.95 3.59 1aozA1 SER 220 HB3 -0.14 -0.01 0.02 -0.04 3.93 3.75 1aozA1 THR 221 H -0.39 0.70 0.20 -0.55 8.28 8.24 1aozA1 THR 221 HA -0.15 0.20 0.86 -0.75 4.39 4.54 1aozA1 THR 221 HB -0.60 -0.04 0.12 -0.04 4.32 3.76 1aozA1 THR 221 HG23 0.13 0.01 0.02 -0.04 1.22 1.35 1aozA1 THR 222 H -0.13 0.03 -0.15 -0.55 8.28 7.48 1aozA1 THR 222 HA -0.05 -0.10 0.50 -0.75 4.39 4.00 1aozA1 THR 222 HB 0.02 -0.25 0.08 -0.04 4.32 4.12 1aozA1 THR 222 HG23 -0.07 0.00 -0.20 -0.04 1.22 0.92 1aozA1 ALA 223 H 0.13 0.05 0.24 -0.55 8.40 8.28 1aozA1 ALA 223 HA -0.04 0.28 0.98 -0.75 4.34 4.81 1aozA1 ALA 223 HB3 0.03 -0.01 0.11 -0.04 1.41 1.50 1aozA1 LEU 224 H 0.17 -0.11 0.06 -0.55 8.37 7.94 1aozA1 LEU 224 HA 0.03 0.20 0.76 -0.75 4.35 4.58 1aozA1 LEU 224 HB2 0.19 0.02 -0.11 -0.04 1.64 1.69 1aozA1 LEU 224 HB3 0.32 -0.06 0.07 -0.04 1.64 1.93 1aozA1 LEU 224 HG 0.15 0.01 -0.27 -0.04 1.64 1.49 1aozA1 LEU 224 HD13 0.17 0.00 0.02 -0.04 0.93 1.08 1aozA1 LEU 224 HD23 0.24 0.01 -0.11 -0.04 0.89 0.99 1aozA1 ALA 225 H 0.07 -0.07 0.11 -0.55 8.40 7.96 1aozA1 ALA 225 HA 0.05 0.09 0.29 -0.75 4.34 4.01 1aozA1 ALA 225 HB3 -0.03 0.02 0.02 -0.04 1.41 1.38 1aozA1 ALA 226 H 0.04 0.24 0.27 -0.55 8.40 8.41 1aozA1 ALA 226 HA -0.04 0.12 0.85 -0.75 4.34 4.52 1aozA1 ALA 226 HB3 0.03 0.09 0.06 -0.04 1.41 1.54 1aozA1 LEU 227 H -0.18 0.63 0.27 -0.55 8.37 8.54 1aozA1 LEU 227 HA -0.07 0.34 1.02 -0.75 4.35 4.89 1aozA1 LEU 227 HB2 -0.07 -0.01 -0.08 -0.04 1.64 1.43 1aozA1 LEU 227 HB3 -0.04 0.01 -0.10 -0.04 1.64 1.48 1aozA1 LEU 227 HG -0.06 -0.06 -0.57 -0.04 1.64 0.91 1aozA1 LEU 227 HD13 -0.05 -0.01 -0.18 -0.04 0.93 0.65 1aozA1 LEU 227 HD23 -0.05 0.03 -0.31 -0.04 0.89 0.53 1aozA1 ASN 228 H -0.06 0.53 0.32 -0.55 8.53 8.78 1aozA1 ASN 228 HA -0.12 0.28 1.02 -0.75 4.76 5.18 1aozA1 ASN 228 HB2 -0.09 -0.02 -0.15 -0.04 2.88 2.58 1aozA1 ASN 228 HB3 -0.08 -0.08 0.07 -0.04 2.79 2.65 1aozA1 ASN 228 HD21 -0.15 -0.05 -0.31 -0.04 7.03 6.47 1aozA1 ASN 228 HD22 -0.16 -0.03 -0.21 -0.04 7.74 7.30 1aozA1 PHE 229 H -0.01 0.64 0.30 -0.55 8.34 8.72 1aozA1 PHE 229 HA -0.08 0.36 1.00 -0.75 4.62 5.15 1aozA1 PHE 229 HB2 -0.09 -0.03 -0.13 -0.04 3.15 2.87 1aozA1 PHE 229 HB3 -0.12 -0.07 0.09 -0.04 3.06 2.92 1aozA1 PHE 229 HD2 -0.05 -0.05 -0.19 -0.04 7.28 6.96 1aozA1 PHE 229 HE2 0.05 -0.01 -0.21 -0.04 7.38 7.17 1aozA1 PHE 229 HZ 0.19 -0.00 -0.20 -0.04 7.32 7.26 1aozA1 ALA 230 H -0.50 0.60 0.33 -0.55 8.40 8.28 1aozA1 ALA 230 HA -0.22 0.17 0.88 -0.75 4.34 4.41 1aozA1 ALA 230 HB3 -0.14 0.01 -0.02 -0.04 1.41 1.22 1aozA1 ILE 231 H -0.13 0.28 0.15 -0.55 8.25 7.99 1aozA1 ILE 231 HA -0.12 0.29 0.99 -0.75 4.18 4.58 1aozA1 ILE 231 HB -0.00 0.01 0.05 -0.04 1.89 1.91 1aozA1 ILE 231 HG12 -0.05 0.01 -0.09 -0.04 1.49 1.32 1aozA1 ILE 231 HG13 -0.26 -0.10 -0.25 -0.04 1.21 0.56 1aozA1 ILE 231 HG23 -0.09 0.05 -0.15 -0.04 0.93 0.70 1aozA1 ILE 231 HD13 0.19 -0.00 -0.15 -0.04 0.88 0.87 1aozA1 GLY 232 H 0.10 0.53 0.26 -0.55 8.43 8.77 1aozA1 GLY 232 HA2 0.04 -0.01 0.40 -0.51 4.01 3.93 1aozA1 GLY 232 HA3 0.15 -0.02 0.40 -0.51 4.01 4.03 1aozA1 ASN 233 H -0.01 0.10 0.20 -0.55 8.53 8.27 1aozA1 ASN 233 HA -0.10 -0.01 0.34 -0.75 4.76 4.23 1aozA1 ASN 233 HB2 -0.51 0.16 -0.10 -0.04 2.88 2.40 1aozA1 ASN 233 HB3 -0.30 -0.03 0.20 -0.04 2.79 2.61 1aozA1 ASN 233 HD21 0.02 -0.00 0.02 -0.04 7.03 7.03 1aozA1 ASN 233 HD22 -0.05 0.00 0.06 -0.04 7.74 7.71 1aozA1 HIS 234 H 0.06 0.45 -0.32 -0.55 8.41 8.05 1aozA1 HIS 234 HA -0.07 0.17 1.15 -0.75 4.63 5.13 1aozA1 HIS 234 HB2 -0.02 -0.03 -0.03 -0.04 3.26 3.13 1aozA1 HIS 234 HB3 0.00 0.01 -0.03 -0.04 3.20 3.15 1aozA1 HIS 234 HD2 0.03 0.07 -0.01 -0.04 6.97 7.02 1aozA1 HIS 234 HE1 -1.35 -0.03 -0.12 -0.04 7.75 6.20 1aozA1 GLN 235 H 0.02 0.09 0.13 -0.55 8.47 8.17 1aozA1 GLN 235 HA 0.06 0.12 0.62 -0.75 4.36 4.41 1aozA1 GLN 235 HB2 0.02 -0.05 0.12 -0.04 2.15 2.20 1aozA1 GLN 235 HB3 0.15 0.06 -0.02 -0.04 2.02 2.17 1aozA1 GLN 235 HG2 -0.06 -0.04 0.01 -0.04 2.40 2.27 1aozA1 GLN 235 HG3 -0.20 -0.01 0.01 -0.04 2.39 2.15 1aozA1 GLN 235 HE21 0.04 -0.03 -0.16 -0.04 6.97 6.77 1aozA1 GLN 235 HE22 -0.15 -0.01 -0.04 -0.04 7.69 7.44 1aozA1 LEU 236 H 0.10 0.61 0.42 -0.55 8.37 8.96 1aozA1 LEU 236 HA 0.07 0.29 0.94 -0.75 4.35 4.91 1aozA1 LEU 236 HB2 0.01 -0.06 -0.00 -0.04 1.64 1.54 1aozA1 LEU 236 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.57 1aozA1 LEU 236 HG 0.07 0.09 -0.11 -0.04 1.64 1.65 1aozA1 LEU 236 HD13 0.12 -0.02 -0.20 -0.04 0.93 0.79 1aozA1 LEU 236 HD23 0.15 -0.01 -0.22 -0.04 0.89 0.78 1aozA1 LEU 237 H -0.05 0.48 0.34 -0.55 8.37 8.59 1aozA1 LEU 237 HA -0.35 0.32 1.10 -0.75 4.35 4.67 1aozA1 LEU 237 HB2 -0.44 -0.02 -0.04 -0.04 1.64 1.10 1aozA1 LEU 237 HB3 -0.19 -0.08 0.18 -0.04 1.64 1.51 1aozA1 LEU 237 HG -0.32 0.13 -0.31 -0.04 1.64 1.09 1aozA1 LEU 237 HD13 -0.90 0.00 -0.23 -0.04 0.93 -0.25 1aozA1 LEU 237 HD23 -0.19 -0.01 -0.07 -0.04 0.89 0.58 1aozA1 VAL 238 H -0.51 0.65 0.32 -0.55 8.24 8.14 1aozA1 VAL 238 HA -0.19 0.05 0.64 -0.75 4.13 3.88 1aozA1 VAL 238 HB -0.74 0.05 0.17 -0.04 2.12 1.56 1aozA1 VAL 238 HG13 0.08 -0.01 -0.06 -0.04 0.97 0.95 1aozA1 VAL 238 HG23 -0.44 0.00 -0.04 -0.04 0.95 0.43 1aozA1 VAL 239 H -0.15 0.55 0.51 -0.55 8.24 8.61 1aozA1 VAL 239 HA -0.07 0.26 0.93 -0.75 4.13 4.50 1aozA1 VAL 239 HB -0.57 -0.04 0.08 -0.04 2.12 1.55 1aozA1 VAL 239 HG13 -0.42 0.01 -0.18 -0.04 0.97 0.34 1aozA1 VAL 239 HG23 -0.61 0.00 -0.09 -0.04 0.95 0.21 1aozA1 GLU 240 H 0.01 0.27 0.41 -0.55 8.60 8.74 1aozA1 GLU 240 HA 0.06 0.35 1.10 -0.75 4.29 5.05 1aozA1 GLU 240 HB2 0.08 0.02 -0.17 -0.04 2.09 1.98 1aozA1 GLU 240 HB3 -0.04 -0.21 0.09 -0.04 1.99 1.79 1aozA1 GLU 240 HG2 -0.16 0.16 -0.03 -0.04 2.34 2.27 1aozA1 GLU 240 HG3 -0.15 0.08 -0.17 -0.04 2.34 2.06 1aozA1 ALA 241 H -0.06 0.95 0.38 -0.55 8.40 9.11 1aozA1 ALA 241 HA -0.45 0.18 0.90 -0.75 4.34 4.22 1aozA1 ALA 241 HB3 -0.04 0.02 0.09 -0.04 1.41 1.44 1aozA1 ASP 242 H -0.33 0.62 0.38 -0.55 8.40 8.53 1aozA1 ASP 242 HA -0.13 0.05 0.50 -0.75 4.63 4.29 1aozA1 ASP 242 HB2 -0.12 0.19 -0.04 -0.04 2.71 2.70 1aozA1 ASP 242 HB3 -0.05 0.02 0.29 -0.04 2.70 2.93 1aozA1 GLY 243 H -0.26 -0.06 -0.19 -0.55 8.43 7.38 1aozA1 GLY 243 HA2 -0.38 -0.18 0.38 -0.51 4.01 3.32 1aozA1 GLY 243 HA3 -0.05 0.12 0.41 -0.51 4.01 3.99 1aozA1 ASN 244 H -0.17 0.48 0.04 -0.55 8.53 8.33 1aozA1 ASN 244 HA -0.26 0.13 0.86 -0.75 4.76 4.75 1aozA1 ASN 244 HB2 -0.08 0.18 0.10 -0.04 2.88 3.04 1aozA1 ASN 244 HB3 -0.04 -0.05 0.15 -0.04 2.79 2.81 1aozA1 ASN 244 HD21 -0.14 -0.10 -0.20 -0.04 7.03 6.55 1aozA1 ASN 244 HD22 -0.12 0.12 -0.20 -0.04 7.74 7.51 1aozA1 TYR 245 H -0.04 0.15 0.23 -0.55 8.29 8.09 1aozA1 TYR 245 HA 0.08 0.21 0.90 -0.75 4.56 4.99 1aozA1 TYR 245 HB2 0.09 -0.05 0.14 -0.04 3.06 3.20 1aozA1 TYR 245 HB3 0.13 0.12 0.13 -0.04 2.98 3.32 1aozA1 TYR 245 HD2 0.18 0.09 0.05 -0.04 7.15 7.44 1aozA1 TYR 245 HE2 0.13 -0.03 -0.02 -0.04 6.85 6.89 1aozA1 VAL 246 H 0.20 0.41 0.13 -0.55 8.24 8.44 1aozA1 VAL 246 HA 0.15 0.17 0.82 -0.75 4.13 4.51 1aozA1 VAL 246 HB 0.20 0.08 0.06 -0.04 2.12 2.42 1aozA1 VAL 246 HG13 0.14 -0.02 -0.24 -0.04 0.97 0.81 1aozA1 VAL 246 HG23 0.18 -0.00 -0.51 -0.04 0.95 0.58 1aozA1 GLN 247 H 0.13 0.56 0.01 -0.55 8.47 8.63 1aozA1 GLN 247 HA 0.10 -0.01 0.65 -0.75 4.36 4.34 1aozA1 GLN 247 HB2 0.08 0.11 -0.00 -0.04 2.15 2.30 1aozA1 GLN 247 HB3 0.09 -0.02 0.14 -0.04 2.02 2.19 1aozA1 GLN 247 HG2 0.08 0.08 -0.06 -0.04 2.40 2.46 1aozA1 GLN 247 HG3 0.07 -0.04 0.07 -0.04 2.39 2.46 1aozA1 GLN 247 HE21 0.04 -0.05 0.03 -0.04 6.97 6.95 1aozA1 GLN 247 HE22 0.05 -0.03 0.05 -0.04 7.69 7.72 1aozA1 PRO 248 HA 0.01 0.35 0.60 -0.51 4.44 4.89 1aozA1 PRO 248 HB2 -0.03 -0.09 0.08 -0.04 2.28 2.20 1aozA1 PRO 248 HB3 -0.13 -0.03 0.07 -0.04 2.02 1.89 1aozA1 PRO 248 HG2 0.01 -0.06 0.12 -0.04 2.03 2.06 1aozA1 PRO 248 HG3 -0.02 0.09 0.18 -0.04 2.03 2.24 1aozA1 PRO 248 HD2 0.06 -0.02 0.29 -0.04 3.68 3.97 1aozA1 PRO 248 HD3 0.08 0.39 0.45 -0.04 3.65 4.53 1aozA1 PHE 249 H -0.19 0.30 0.36 -0.55 8.34 8.26 1aozA1 PHE 249 HA -0.06 0.02 0.49 -0.75 4.62 4.32 1aozA1 PHE 249 HB2 0.04 -0.02 0.20 -0.04 3.15 3.33 1aozA1 PHE 249 HB3 0.01 0.17 0.05 -0.04 3.06 3.25 1aozA1 PHE 249 HD2 0.04 0.21 -0.08 -0.04 7.28 7.41 1aozA1 PHE 249 HE2 0.05 -0.04 -0.05 -0.04 7.38 7.29 1aozA1 PHE 249 HZ -0.32 -0.04 -0.09 -0.04 7.32 6.84 1aozA1 TYR 250 H 0.25 0.14 0.24 -0.55 8.29 8.38 1aozA1 TYR 250 HA -0.06 0.38 1.13 -0.75 4.56 5.26 1aozA1 TYR 250 HB2 0.06 -0.05 0.09 -0.04 3.06 3.12 1aozA1 TYR 250 HB3 0.03 0.01 0.07 -0.04 2.98 3.04 1aozA1 TYR 250 HD2 0.03 0.03 -0.11 -0.04 7.15 7.07 1aozA1 TYR 250 HE2 0.02 0.00 -0.09 -0.04 6.85 6.75 1aozA1 THR 251 H 0.13 0.66 0.49 -0.55 8.28 9.01 1aozA1 THR 251 HA 0.16 0.09 0.62 -0.75 4.39 4.51 1aozA1 THR 251 HB 0.28 0.13 -0.15 -0.04 4.32 4.54 1aozA1 THR 251 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.05 1aozA1 SER 252 H 0.06 0.18 0.20 -0.55 8.46 8.35 1aozA1 SER 252 HA 0.02 0.15 0.86 -0.75 4.49 4.77 1aozA1 SER 252 HB2 -0.01 0.01 0.08 -0.04 3.95 3.99 1aozA1 SER 252 HB3 0.01 -0.01 0.07 -0.04 3.93 3.95 1aozA1 ASP 253 H -0.02 0.25 0.07 -0.55 8.40 8.16 1aozA1 ASP 253 HA -0.04 0.24 0.50 -0.75 4.63 4.58 1aozA1 ASP 253 HB2 -0.11 0.01 -0.09 -0.04 2.71 2.47 1aozA1 ASP 253 HB3 -0.08 0.12 0.06 -0.04 2.70 2.76 1aozA1 ILE 254 H -0.07 0.44 0.30 -0.55 8.25 8.37 1aozA1 ILE 254 HA -0.82 0.22 0.99 -0.75 4.18 3.81 1aozA1 ILE 254 HB -0.56 0.13 -0.02 -0.04 1.89 1.40 1aozA1 ILE 254 HG12 -0.03 0.01 -0.05 -0.04 1.49 1.38 1aozA1 ILE 254 HG13 -0.11 -0.10 -0.10 -0.04 1.21 0.86 1aozA1 ILE 254 HG23 -0.21 -0.00 -0.14 -0.04 0.93 0.54 1aozA1 ILE 254 HD13 -0.30 0.01 -0.18 -0.04 0.88 0.37 1aozA1 ASP 255 H -1.03 0.19 0.15 -0.55 8.40 7.17 1aozA1 ASP 255 HA -0.25 0.27 0.94 -0.75 4.63 4.83 1aozA1 ASP 255 HB2 -0.07 -0.01 0.08 -0.04 2.71 2.66 1aozA1 ASP 255 HB3 -0.30 0.00 -0.09 -0.04 2.70 2.28 1aozA1 ILE 256 H -0.28 0.69 0.23 -0.55 8.25 8.34 1aozA1 ILE 256 HA 0.10 0.11 0.75 -0.75 4.18 4.39 1aozA1 ILE 256 HB -0.02 0.04 -0.37 -0.04 1.89 1.50 1aozA1 ILE 256 HG12 0.00 0.01 -0.31 -0.04 1.49 1.15 1aozA1 ILE 256 HG13 0.22 -0.02 -0.08 -0.04 1.21 1.29 1aozA1 ILE 256 HG23 -0.08 -0.00 -0.20 -0.04 0.93 0.61 1aozA1 ILE 256 HD13 0.03 0.04 -0.34 -0.04 0.88 0.56 1aozA1 TYR 257 H 0.25 0.20 0.08 -0.55 8.29 8.27 1aozA1 TYR 257 HA 0.04 0.12 0.78 -0.75 4.56 4.75 1aozA1 TYR 257 HB2 0.09 0.03 -0.09 -0.04 3.06 3.06 1aozA1 TYR 257 HB3 0.05 0.05 -0.03 -0.04 2.98 3.01 1aozA1 TYR 257 HD2 0.11 0.04 -0.11 -0.04 7.15 7.14 1aozA1 TYR 257 HE2 0.15 0.03 -0.14 -0.04 6.85 6.84 1aozA1 SER 258 H 0.13 0.18 0.03 -0.55 8.46 8.25 1aozA1 SER 258 HA -0.04 -0.08 0.29 -0.75 4.49 3.91 1aozA1 SER 258 HB2 0.06 -0.06 -0.05 -0.04 3.95 3.87 1aozA1 SER 258 HB3 0.14 -0.01 -0.05 -0.04 3.93 3.97 1aozA1 GLY 259 H -0.16 0.58 0.32 -0.55 8.43 8.62 1aozA1 GLY 259 HA2 -0.36 0.01 0.35 -0.51 4.01 3.50 1aozA1 GLY 259 HA3 -0.35 0.13 0.65 -0.51 4.01 3.93 1aozA1 GLU 260 H 0.00 0.44 -0.07 -0.55 8.60 8.43 1aozA1 GLU 260 HA -0.02 0.11 0.82 -0.75 4.29 4.45 1aozA1 GLU 260 HB2 0.14 -0.05 0.09 -0.04 2.09 2.23 1aozA1 GLU 260 HB3 -0.03 0.03 0.09 -0.04 1.99 2.04 1aozA1 GLU 260 HG2 0.13 0.06 -0.07 -0.04 2.34 2.42 1aozA1 GLU 260 HG3 0.19 0.09 -0.15 -0.04 2.34 2.43 1aozA1 SER 261 H -0.22 0.19 0.37 -0.55 8.46 8.25 1aozA1 SER 261 HA -0.09 0.31 0.97 -0.75 4.49 4.93 1aozA1 SER 261 HB2 -0.12 -0.00 0.08 -0.04 3.95 3.87 1aozA1 SER 261 HB3 0.02 0.00 -0.04 -0.04 3.93 3.87 1aozA1 TYR 262 H -0.00 0.67 0.43 -0.55 8.29 8.84 1aozA1 TYR 262 HA -0.05 0.23 0.92 -0.75 4.56 4.90 1aozA1 TYR 262 HB2 -0.09 -0.07 0.00 -0.04 3.06 2.86 1aozA1 TYR 262 HB3 -0.06 0.03 0.06 -0.04 2.98 2.97 1aozA1 TYR 262 HD2 0.02 0.05 -0.04 -0.04 7.15 7.13 1aozA1 TYR 262 HE2 0.16 -0.02 0.01 -0.04 6.85 6.95 1aozA1 SER 263 H 0.03 0.45 0.34 -0.55 8.46 8.73 1aozA1 SER 263 HA -0.10 0.38 1.01 -0.75 4.49 5.02 1aozA1 SER 263 HB2 -0.07 -0.07 0.14 -0.04 3.95 3.90 1aozA1 SER 263 HB3 -0.15 0.06 -0.04 -0.04 3.93 3.75 1aozA1 VAL 264 H -0.13 0.64 0.30 -0.55 8.24 8.50 1aozA1 VAL 264 HA -0.15 0.28 0.72 -0.75 4.13 4.23 1aozA1 VAL 264 HB -0.12 0.04 0.03 -0.04 2.12 2.02 1aozA1 VAL 264 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.77 1aozA1 VAL 264 HG23 -0.10 -0.01 -0.20 -0.04 0.95 0.60 1aozA1 LEU 265 H -0.14 0.49 0.39 -0.55 8.37 8.55 1aozA1 LEU 265 HA -0.09 0.35 1.08 -0.75 4.35 4.94 1aozA1 LEU 265 HB2 -0.15 0.01 0.17 -0.04 1.64 1.63 1aozA1 LEU 265 HB3 -0.03 0.00 0.02 -0.04 1.64 1.60 1aozA1 LEU 265 HG -0.06 0.01 -0.08 -0.04 1.64 1.47 1aozA1 LEU 265 HD13 -0.37 0.02 -0.17 -0.04 0.93 0.37 1aozA1 LEU 265 HD23 -0.07 -0.00 -0.08 -0.04 0.89 0.69 1aozA1 ILE 266 H 0.05 0.48 0.35 -0.55 8.25 8.58 1aozA1 ILE 266 HA 0.11 0.31 0.78 -0.75 4.18 4.62 1aozA1 ILE 266 HB 0.11 0.00 0.00 -0.04 1.89 1.96 1aozA1 ILE 266 HG12 0.08 0.03 -0.12 -0.04 1.49 1.44 1aozA1 ILE 266 HG13 0.18 -0.14 -0.14 -0.04 1.21 1.06 1aozA1 ILE 266 HG23 0.09 0.04 -0.21 -0.04 0.93 0.81 1aozA1 ILE 266 HD13 -0.03 0.00 -0.21 -0.04 0.88 0.60 1aozA1 THR 267 H 0.17 0.31 0.20 -0.55 8.28 8.41 1aozA1 THR 267 HA 0.13 0.31 1.02 -0.75 4.39 5.09 1aozA1 THR 267 HB 0.10 -0.04 0.10 -0.04 4.32 4.44 1aozA1 THR 267 HG23 0.08 -0.00 -0.21 -0.04 1.22 1.05 1aozA1 THR 268 H 0.15 0.68 0.20 -0.55 8.28 8.76 1aozA1 THR 268 HA 0.33 0.12 0.51 -0.75 4.39 4.60 1aozA1 THR 268 HB -0.28 -0.02 0.16 -0.04 4.32 4.14 1aozA1 THR 268 HG23 -0.14 0.00 -0.17 -0.04 1.22 0.88 1aozA1 ASP 269 H 0.15 0.59 -0.14 -0.55 8.40 8.46 1aozA1 ASP 269 HA 0.11 0.11 0.62 -0.75 4.63 4.71 1aozA1 ASP 269 HB2 0.04 -0.00 0.15 -0.04 2.71 2.86 1aozA1 ASP 269 HB3 0.07 -0.05 -0.07 -0.04 2.70 2.62 1aozA1 GLN 270 H 0.29 0.09 -0.43 -0.55 8.47 7.87 1aozA1 GLN 270 HA -0.03 0.20 0.87 -0.75 4.36 4.64 1aozA1 GLN 270 HB2 -0.13 0.02 -0.05 -0.04 2.15 1.95 1aozA1 GLN 270 HB3 -0.12 -0.10 0.12 -0.04 2.02 1.89 1aozA1 GLN 270 HG2 -0.46 -0.09 -0.08 -0.04 2.40 1.73 1aozA1 GLN 270 HG3 -1.09 0.09 -0.02 -0.04 2.39 1.32 1aozA1 GLN 270 HE21 -0.13 -0.07 0.04 -0.04 6.97 6.76 1aozA1 GLN 270 HE22 -0.19 -0.07 -0.05 -0.04 7.69 7.33 1aozA1 ASN 271 H 0.05 0.10 0.11 -0.55 8.53 8.24 1aozA1 ASN 271 HA 0.03 0.10 0.44 -0.75 4.76 4.58 1aozA1 ASN 271 HB2 0.02 0.01 0.15 -0.04 2.88 3.02 1aozA1 ASN 271 HB3 0.01 0.00 0.15 -0.04 2.79 2.90 1aozA1 ASN 271 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.97 1aozA1 ASN 271 HD22 -0.00 0.01 0.02 -0.04 7.74 7.72 1aozA1 PRO 272 HA 0.18 0.14 0.26 -0.51 4.44 4.52 1aozA1 PRO 272 HB2 0.10 -0.01 0.02 -0.04 2.28 2.34 1aozA1 PRO 272 HB3 0.22 0.04 0.14 -0.04 2.02 2.37 1aozA1 PRO 272 HG2 0.09 -0.02 0.09 -0.04 2.03 2.15 1aozA1 PRO 272 HG3 0.17 0.18 0.14 -0.04 2.03 2.48 1aozA1 PRO 272 HD2 0.04 0.04 0.17 -0.04 3.68 3.89 1aozA1 PRO 272 HD3 0.06 0.11 0.29 -0.04 3.65 4.07 1aozA1 SER 273 H -0.03 0.02 -0.38 -0.55 8.46 7.53 1aozA1 SER 273 HA -0.01 0.19 0.82 -0.75 4.49 4.73 1aozA1 SER 273 HB2 -0.04 -0.03 0.00 -0.04 3.95 3.85 1aozA1 SER 273 HB3 -0.03 -0.01 0.14 -0.04 3.93 3.99 1aozA1 GLU 274 H -0.21 0.38 -0.15 -0.55 8.60 8.08 1aozA1 GLU 274 HA -0.21 0.18 0.76 -0.75 4.29 4.27 1aozA1 GLU 274 HB2 -0.40 0.05 0.14 -0.04 2.09 1.83 1aozA1 GLU 274 HB3 -0.21 -0.00 -0.10 -0.04 1.99 1.64 1aozA1 GLU 274 HG2 -0.22 -0.05 -0.03 -0.04 2.34 1.99 1aozA1 GLU 274 HG3 -0.77 0.07 -0.09 -0.04 2.34 1.50 1aozA1 ASN 275 H -0.34 0.19 0.08 -0.55 8.53 7.91 1aozA1 ASN 275 HA -0.21 0.11 0.86 -0.75 4.76 4.76 1aozA1 ASN 275 HB2 -0.30 0.19 0.06 -0.04 2.88 2.80 1aozA1 ASN 275 HB3 -0.24 -0.01 0.07 -0.04 2.79 2.57 1aozA1 ASN 275 HD21 -0.07 0.16 -0.21 -0.04 7.03 6.87 1aozA1 ASN 275 HD22 -0.15 0.48 0.08 -0.04 7.74 8.11 1aozA1 TYR 276 H -0.04 0.56 0.34 -0.55 8.29 8.60 1aozA1 TYR 276 HA -0.17 0.14 0.99 -0.75 4.56 4.77 1aozA1 TYR 276 HB2 0.01 -0.04 0.05 -0.04 3.06 3.04 1aozA1 TYR 276 HB3 0.05 0.03 0.11 -0.04 2.98 3.13 1aozA1 TYR 276 HD2 -0.03 -0.04 -0.11 -0.04 7.15 6.93 1aozA1 TYR 276 HE2 -0.55 -0.01 -0.11 -0.04 6.85 6.15 1aozA1 TRP 277 H 0.23 0.10 0.20 -0.55 7.97 7.96 1aozA1 TRP 277 HA -0.05 0.28 0.96 -0.75 4.62 5.05 1aozA1 TRP 277 HB2 -0.06 -0.03 0.16 -0.04 3.23 3.27 1aozA1 TRP 277 HB3 -0.09 0.02 0.02 -0.04 3.23 3.14 1aozA1 TRP 277 HD1 -0.12 0.13 -0.37 -0.04 7.22 6.82 1aozA1 TRP 277 HE1 0.00 0.17 -0.03 -0.04 10.20 10.30 1aozA1 TRP 277 HE3 -0.07 0.22 0.17 -0.04 7.59 7.88 1aozA1 TRP 277 HZ2 0.27 -0.00 -0.02 -0.04 7.44 7.65 1aozA1 TRP 277 HZ3 -0.03 -0.06 -0.19 -0.04 7.13 6.82 1aozA1 TRP 277 HH2 0.03 0.10 -0.26 -0.04 7.19 7.02 1aozA1 VAL 278 H 0.24 0.61 0.34 -0.55 8.24 8.88 1aozA1 VAL 278 HA -0.17 0.23 0.93 -0.75 4.13 4.37 1aozA1 VAL 278 HB -0.18 -0.09 -0.03 -0.04 2.12 1.78 1aozA1 VAL 278 HG13 -0.24 0.01 -0.26 -0.04 0.97 0.43 1aozA1 VAL 278 HG23 -0.25 -0.01 -0.27 -0.04 0.95 0.38 1aozA1 SER 279 H -0.27 0.63 0.28 -0.55 8.46 8.56 1aozA1 SER 279 HA -0.13 0.26 0.96 -0.75 4.49 4.83 1aozA1 SER 279 HB2 -0.15 -0.05 0.01 -0.04 3.95 3.72 1aozA1 SER 279 HB3 -0.16 -0.05 0.02 -0.04 3.93 3.70 1aozA1 VAL 280 H -0.08 0.68 0.22 -0.55 8.24 8.52 1aozA1 VAL 280 HA -0.03 0.39 0.94 -0.75 4.13 4.68 1aozA1 VAL 280 HB -0.00 -0.06 0.21 -0.04 2.12 2.23 1aozA1 VAL 280 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.82 1aozA1 VAL 280 HG23 0.16 -0.00 -0.24 -0.04 0.95 0.82 1aozA1 GLY 281 H -0.07 0.57 0.22 -0.55 8.43 8.61 1aozA1 GLY 281 HA2 -0.06 0.12 0.88 -0.51 4.01 4.43 1aozA1 GLY 281 HA3 -0.07 0.04 0.31 -0.51 4.01 3.78 1aozA1 THR 282 H -0.05 0.16 0.19 -0.55 8.28 8.03 1aozA1 THR 282 HA -0.03 0.29 0.79 -0.75 4.39 4.68 1aozA1 THR 282 HB -0.04 -0.05 0.15 -0.04 4.32 4.34 1aozA1 THR 282 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 1aozA1 ARG 283 H 0.01 0.54 0.23 -0.55 8.46 8.69 1aozA1 ARG 283 HA 0.15 0.14 0.69 -0.75 4.34 4.57 1aozA1 ARG 283 HB2 0.01 -0.02 -0.18 -0.04 1.90 1.67 1aozA1 ARG 283 HB3 0.06 -0.03 0.05 -0.04 1.80 1.84 1aozA1 ARG 283 HG2 0.03 0.27 -0.28 -0.04 1.67 1.64 1aozA1 ARG 283 HG3 -0.03 -0.03 -0.45 -0.04 1.67 1.12 1aozA1 ARG 283 HD2 -0.03 -0.01 -0.52 -0.04 3.22 2.62 1aozA1 ARG 283 HD3 -0.04 0.04 -0.24 -0.04 3.22 2.94 1aozA1 ALA 284 H 0.27 0.50 0.22 -0.55 8.40 8.85 1aozA1 ALA 284 HA 0.46 0.09 0.35 -0.75 4.34 4.48 1aozA1 ALA 284 HB3 0.36 0.03 0.10 -0.04 1.41 1.86 1aozA1 ARG 285 H 0.25 0.31 -0.49 -0.55 8.46 7.97 1aozA1 ARG 285 HA -0.03 0.10 0.58 -0.75 4.34 4.23 1aozA1 ARG 285 HB2 0.02 -0.02 -0.17 -0.04 1.90 1.70 1aozA1 ARG 285 HB3 -0.05 0.04 -0.07 -0.04 1.80 1.68 1aozA1 ARG 285 HG2 0.12 -0.00 0.04 -0.04 1.67 1.79 1aozA1 ARG 285 HG3 0.16 0.06 -0.43 -0.04 1.67 1.42 1aozA1 ARG 285 HD2 0.16 0.04 -0.08 -0.04 3.22 3.30 1aozA1 ARG 285 HD3 0.12 -0.04 -0.14 -0.04 3.22 3.12 1aozA1 HIS 286 H -0.78 0.13 0.05 -0.55 8.41 7.27 1aozA1 HIS 286 HA -1.94 0.05 0.46 -0.75 4.63 2.45 1aozA1 HIS 286 HB2 -0.90 -0.03 0.09 -0.04 3.26 2.39 1aozA1 HIS 286 HB3 -0.42 -0.01 0.09 -0.04 3.20 2.82 1aozA1 HIS 286 HD2 -0.21 0.28 -0.32 -0.04 6.97 6.67 1aozA1 HIS 286 HE1 0.08 -0.03 -0.01 -0.04 7.75 7.75 1aozA1 PRO 287 HA -0.10 -0.02 0.29 -0.51 4.44 4.10 1aozA1 PRO 287 HB2 -0.07 0.03 0.05 -0.04 2.28 2.24 1aozA1 PRO 287 HB3 -0.07 0.05 0.13 -0.04 2.02 2.09 1aozA1 PRO 287 HG2 -0.06 0.01 0.14 -0.04 2.03 2.08 1aozA1 PRO 287 HG3 -0.08 0.19 0.14 -0.04 2.03 2.23 1aozA1 PRO 287 HD2 -0.45 0.09 0.20 -0.04 3.68 3.48 1aozA1 PRO 287 HD3 -0.99 0.01 0.32 -0.04 3.65 2.95 1aozA1 ASN 288 H -0.05 0.08 0.22 -0.55 8.53 8.23 1aozA1 ASN 288 HA -0.01 0.18 0.59 -0.75 4.76 4.76 1aozA1 ASN 288 HB2 -0.02 0.01 -0.08 -0.04 2.88 2.75 1aozA1 ASN 288 HB3 -0.03 0.02 0.05 -0.04 2.79 2.78 1aozA1 ASN 288 HD21 -0.02 -0.05 0.05 -0.04 7.03 6.97 1aozA1 ASN 288 HD22 -0.00 0.13 0.14 -0.04 7.74 7.97 1aozA1 THR 289 H -0.06 0.02 0.12 -0.55 8.28 7.81 1aozA1 THR 289 HA -0.07 0.29 0.72 -0.75 4.39 4.57 1aozA1 THR 289 HB -0.09 -0.11 0.05 -0.04 4.32 4.14 1aozA1 THR 289 HG23 -0.11 0.07 -0.34 -0.04 1.22 0.81 1aozA1 PRO 290 HA -0.07 0.05 0.56 -0.51 4.44 4.47 1aozA1 PRO 290 HB2 -0.05 0.07 0.16 -0.04 2.28 2.41 1aozA1 PRO 290 HB3 -0.08 0.00 0.17 -0.04 2.02 2.07 1aozA1 PRO 290 HG2 -0.11 -0.02 0.17 -0.04 2.03 2.03 1aozA1 PRO 290 HG3 -0.09 0.01 0.08 -0.04 2.03 2.00 1aozA1 PRO 290 HD2 -0.04 0.22 0.33 -0.04 3.68 4.15 1aozA1 PRO 290 HD3 -0.06 0.22 0.33 -0.04 3.65 4.10 1aozA1 PRO 291 HA -0.07 0.12 0.83 -0.51 4.44 4.82 1aozA1 PRO 291 HB2 -0.11 0.05 -0.06 -0.04 2.28 2.12 1aozA1 PRO 291 HB3 -0.09 -0.07 0.09 -0.04 2.02 1.91 1aozA1 PRO 291 HG2 -0.15 -0.00 0.04 -0.04 2.03 1.88 1aozA1 PRO 291 HG3 -0.14 0.03 0.05 -0.04 2.03 1.93 1aozA1 PRO 291 HD2 -0.10 0.05 0.26 -0.04 3.68 3.84 1aozA1 PRO 291 HD3 -0.09 0.12 0.19 -0.04 3.65 3.84 1aozA1 GLY 292 H -0.05 0.49 0.36 -0.55 8.43 8.68 1aozA1 GLY 292 HA2 -0.02 0.12 0.78 -0.51 4.01 4.38 1aozA1 GLY 292 HA3 -0.01 -0.01 0.34 -0.51 4.01 3.82 1aozA1 LEU 293 H -0.00 0.20 0.26 -0.55 8.37 8.28 1aozA1 LEU 293 HA -0.03 0.41 1.15 -0.75 4.35 5.13 1aozA1 LEU 293 HB2 -0.02 -0.10 0.10 -0.04 1.64 1.58 1aozA1 LEU 293 HB3 -0.00 0.04 0.08 -0.04 1.64 1.72 1aozA1 LEU 293 HG -0.16 0.10 -0.30 -0.04 1.64 1.23 1aozA1 LEU 293 HD13 -0.44 -0.04 -0.01 -0.04 0.93 0.39 1aozA1 LEU 293 HD23 -0.32 0.03 0.00 -0.04 0.89 0.56 1aozA1 THR 294 H 0.12 0.50 0.38 -0.55 8.28 8.73 1aozA1 THR 294 HA 0.08 0.07 0.33 -0.75 4.39 4.11 1aozA1 THR 294 HB -0.05 0.05 -0.13 -0.04 4.32 4.14 1aozA1 THR 294 HG23 -0.52 0.01 -0.14 -0.04 1.22 0.53 1aozA1 LEU 295 H -0.14 0.17 0.16 -0.55 8.37 8.02 1aozA1 LEU 295 HA -0.18 0.31 1.11 -0.75 4.35 4.83 1aozA1 LEU 295 HB2 -0.17 -0.08 0.03 -0.04 1.64 1.38 1aozA1 LEU 295 HB3 -0.21 0.07 -0.22 -0.04 1.64 1.24 1aozA1 LEU 295 HG -0.31 -0.10 -0.19 -0.04 1.64 1.00 1aozA1 LEU 295 HD13 -0.21 -0.01 -0.04 -0.04 0.93 0.63 1aozA1 LEU 295 HD23 -0.90 0.01 -0.13 -0.04 0.89 -0.17 1aozA1 LEU 296 H -0.07 0.74 0.22 -0.55 8.37 8.72 1aozA1 LEU 296 HA 0.03 0.13 0.75 -0.75 4.35 4.51 1aozA1 LEU 296 HB2 0.01 0.00 -0.05 -0.04 1.64 1.56 1aozA1 LEU 296 HB3 0.15 -0.09 0.15 -0.04 1.64 1.81 1aozA1 LEU 296 HG 0.15 0.02 -0.30 -0.04 1.64 1.48 1aozA1 LEU 296 HD13 0.04 0.00 -0.17 -0.04 0.93 0.77 1aozA1 LEU 296 HD23 -0.16 -0.01 -0.15 -0.04 0.89 0.53 1aozA1 ASN 297 H -0.01 0.86 0.11 -0.55 8.53 8.94 1aozA1 ASN 297 HA 0.04 0.09 0.78 -0.75 4.76 4.92 1aozA1 ASN 297 HB2 -0.05 -0.05 -0.08 -0.04 2.88 2.67 1aozA1 ASN 297 HB3 -0.00 0.10 0.12 -0.04 2.79 2.98 1aozA1 ASN 297 HD21 0.05 0.47 -0.30 -0.04 7.03 7.20 1aozA1 ASN 297 HD22 0.03 -0.02 -0.22 -0.04 7.74 7.49 1aozA1 TYR 298 H 0.29 0.24 0.06 -0.55 8.29 8.33 1aozA1 TYR 298 HA 0.05 0.15 0.64 -0.75 4.56 4.65 1aozA1 TYR 298 HB2 0.04 0.13 0.12 -0.04 3.06 3.31 1aozA1 TYR 298 HB3 0.06 0.08 -0.01 -0.04 2.98 3.07 1aozA1 TYR 298 HD2 0.13 -0.04 -0.15 -0.04 7.15 7.05 1aozA1 TYR 298 HE2 0.14 0.01 -0.16 -0.04 6.85 6.81 1aozA1 LEU 299 H 0.04 0.63 0.32 -0.55 8.37 8.82 1aozA1 LEU 299 HA 0.05 0.07 0.45 -0.75 4.35 4.17 1aozA1 LEU 299 HB2 0.02 -0.01 0.10 -0.04 1.64 1.71 1aozA1 LEU 299 HB3 0.01 -0.04 0.00 -0.04 1.64 1.57 1aozA1 LEU 299 HG 0.06 0.10 0.01 -0.04 1.64 1.77 1aozA1 LEU 299 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.72 1aozA1 LEU 299 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.72 1aozA1 PRO 300 HA 0.01 0.03 0.28 -0.51 4.44 4.26 1aozA1 PRO 300 HB2 0.01 -0.02 0.11 -0.04 2.28 2.34 1aozA1 PRO 300 HB3 0.01 -0.00 0.05 -0.04 2.02 2.04 1aozA1 PRO 300 HG2 0.02 0.01 -0.05 -0.04 2.03 1.97 1aozA1 PRO 300 HG3 0.02 -0.02 0.05 -0.04 2.03 2.04 1aozA1 PRO 300 HD2 0.05 0.12 0.19 -0.04 3.68 4.00 1aozA1 PRO 300 HD3 0.04 0.08 0.30 -0.04 3.65 4.02 1aozA1 ASN 301 H 0.05 0.48 0.11 -0.55 8.53 8.63 1aozA1 ASN 301 HA -0.00 -0.07 0.31 -0.75 4.76 4.24 1aozA1 ASN 301 HB2 0.00 0.07 -0.06 -0.04 2.88 2.86 1aozA1 ASN 301 HB3 -0.03 -0.01 -0.04 -0.04 2.79 2.67 1aozA1 ASN 301 HD21 0.05 0.48 0.08 -0.04 7.03 7.60 1aozA1 ASN 301 HD22 0.09 0.29 -0.01 -0.04 7.74 8.07 1aozA1 SER 302 H -0.02 0.06 0.18 -0.55 8.46 8.13 1aozA1 SER 302 HA -0.01 0.07 0.45 -0.75 4.49 4.24 1aozA1 SER 302 HB2 -0.02 0.06 0.14 -0.04 3.95 4.10 1aozA1 SER 302 HB3 -0.03 -0.01 0.05 -0.04 3.93 3.90 1aozA1 VAL 303 H -0.00 0.13 0.16 -0.55 8.24 7.99 1aozA1 VAL 303 HA -0.05 0.16 0.41 -0.75 4.13 3.90 1aozA1 VAL 303 HB 0.05 0.05 0.09 -0.04 2.12 2.27 1aozA1 VAL 303 HG13 0.01 -0.00 -0.01 -0.04 0.97 0.92 1aozA1 VAL 303 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.88 1aozA1 SER 304 H -0.03 -0.01 -0.30 -0.55 8.46 7.57 1aozA1 SER 304 HA -0.05 0.17 0.49 -0.75 4.49 4.35 1aozA1 SER 304 HB2 -0.03 0.01 0.11 -0.04 3.95 4.00 1aozA1 SER 304 HB3 -0.02 0.02 0.02 -0.04 3.93 3.90 1aozA1 LYS 305 H -0.07 0.44 -0.67 -0.55 8.42 7.56 1aozA1 LYS 305 HA -0.07 0.02 0.69 -0.75 4.32 4.21 1aozA1 LYS 305 HB2 -0.06 -0.16 0.06 -0.04 1.87 1.68 1aozA1 LYS 305 HB3 -0.09 0.11 0.11 -0.04 1.79 1.88 1aozA1 LYS 305 HG2 -0.10 0.09 -0.08 -0.04 1.46 1.34 1aozA1 LYS 305 HG3 -0.06 -0.06 0.05 -0.04 1.46 1.34 1aozA1 LYS 305 HD2 -0.05 -0.14 0.04 -0.04 1.69 1.51 1aozA1 LYS 305 HD3 -0.08 0.04 -0.01 -0.04 1.68 1.59 1aozA1 LYS 305 HE2 -0.07 0.05 0.09 -0.04 2.99 3.01 1aozA1 LYS 305 HE3 -0.05 -0.09 0.04 -0.04 2.99 2.85 1aozA1 LEU 306 H -0.08 0.11 0.05 -0.55 8.37 7.90 1aozA1 LEU 306 HA -0.26 0.12 0.32 -0.75 4.35 3.78 1aozA1 LEU 306 HB2 -0.05 -0.05 0.10 -0.04 1.64 1.59 1aozA1 LEU 306 HB3 0.02 0.11 -0.03 -0.04 1.64 1.70 1aozA1 LEU 306 HG 0.01 0.02 0.01 -0.04 1.64 1.64 1aozA1 LEU 306 HD13 -0.08 0.04 -0.15 -0.04 0.93 0.70 1aozA1 LEU 306 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1aozA1 PRO 307 HA -0.23 0.05 0.58 -0.51 4.44 4.33 1aozA1 PRO 307 HB2 -0.07 0.25 0.04 -0.04 2.28 2.46 1aozA1 PRO 307 HB3 -0.23 -0.04 0.20 -0.04 2.02 1.90 1aozA1 PRO 307 HG2 -1.57 -0.07 -0.23 -0.04 2.03 0.12 1aozA1 PRO 307 HG3 -0.61 0.15 -0.48 -0.04 2.03 1.04 1aozA1 PRO 307 HD2 -0.63 0.08 0.09 -0.04 3.68 3.18 1aozA1 PRO 307 HD3 -0.71 0.15 0.08 -0.04 3.65 3.13 1aozA1 THR 308 H -0.09 0.09 0.19 -0.55 8.28 7.93 1aozA1 THR 308 HA 0.07 0.11 0.55 -0.75 4.39 4.37 1aozA1 THR 308 HB 0.01 -0.02 0.01 -0.04 4.32 4.29 1aozA1 THR 308 HG23 -0.03 0.01 0.05 -0.04 1.22 1.21 1aozA1 SER 309 H 0.05 -0.01 -0.09 -0.55 8.46 7.86 1aozA1 SER 309 HA 0.00 0.20 0.84 -0.75 4.49 4.78 1aozA1 SER 309 HB2 0.07 -0.06 0.07 -0.04 3.95 3.98 1aozA1 SER 309 HB3 -0.01 0.09 0.08 -0.04 3.93 4.04 1aozA1 PRO 310 HA -1.27 0.10 0.55 -0.51 4.44 3.31 1aozA1 PRO 310 HB2 -0.25 0.04 -0.03 -0.04 2.28 1.99 1aozA1 PRO 310 HB3 -0.39 0.03 0.10 -0.04 2.02 1.71 1aozA1 PRO 310 HG2 -0.13 -0.00 0.07 -0.04 2.03 1.93 1aozA1 PRO 310 HG3 -0.27 0.06 0.06 -0.04 2.03 1.83 1aozA1 PRO 310 HD2 -0.12 0.04 0.18 -0.04 3.68 3.74 1aozA1 PRO 310 HD3 -0.09 0.21 0.15 -0.04 3.65 3.89 1aozA1 PRO 311 HA -0.28 0.05 0.55 -0.51 4.44 4.24 1aozA1 PRO 311 HB2 -0.41 0.02 -0.10 -0.04 2.28 1.75 1aozA1 PRO 311 HB3 -0.49 0.04 -0.01 -0.04 2.02 1.52 1aozA1 PRO 311 HG2 -0.84 -0.01 0.03 -0.04 2.03 1.17 1aozA1 PRO 311 HG3 -2.24 0.04 0.03 -0.04 2.03 -0.18 1aozA1 PRO 311 HD2 -0.57 0.08 0.16 -0.04 3.68 3.32 1aozA1 PRO 311 HD3 -1.02 0.15 0.14 -0.04 3.65 2.88 1aozA1 PRO 312 HA -0.09 -0.03 0.44 -0.51 4.44 4.25 1aozA1 PRO 312 HB2 -0.09 0.08 -0.10 -0.04 2.28 2.13 1aozA1 PRO 312 HB3 -0.05 -0.02 0.00 -0.04 2.02 1.91 1aozA1 PRO 312 HG2 -0.12 0.01 -0.02 -0.04 2.03 1.87 1aozA1 PRO 312 HG3 -0.07 0.04 -0.25 -0.04 2.03 1.71 1aozA1 PRO 312 HD2 -0.04 0.03 0.09 -0.04 3.68 3.73 1aozA1 PRO 312 HD3 0.03 0.09 0.09 -0.04 3.65 3.82 1aozA1 GLN 313 H -0.09 0.06 0.11 -0.55 8.47 8.00 1aozA1 GLN 313 HA -0.10 0.04 0.45 -0.75 4.36 3.99 1aozA1 GLN 313 HB2 -0.08 0.03 0.09 -0.04 2.15 2.15 1aozA1 GLN 313 HB3 -0.07 -0.06 0.08 -0.04 2.02 1.93 1aozA1 GLN 313 HG2 -0.05 -0.06 -0.04 -0.04 2.40 2.21 1aozA1 GLN 313 HG3 -0.06 0.12 -0.20 -0.04 2.39 2.21 1aozA1 GLN 313 HE21 -0.07 -0.01 -0.01 -0.04 6.97 6.85 1aozA1 GLN 313 HE22 -0.07 -0.00 -0.00 -0.04 7.69 7.57 1aozA1 THR 314 H -0.08 0.08 0.09 -0.55 8.28 7.81 1aozA1 THR 314 HA -0.08 0.09 0.31 -0.75 4.39 3.95 1aozA1 THR 314 HB -0.05 -0.02 0.06 -0.04 4.32 4.27 1aozA1 THR 314 HG23 -0.05 0.03 -0.13 -0.04 1.22 1.03 1aozA1 PRO 315 HA -0.06 0.00 0.44 -0.51 4.44 4.31 1aozA1 PRO 315 HB2 -0.07 0.01 -0.11 -0.04 2.28 2.07 1aozA1 PRO 315 HB3 -0.07 -0.02 0.03 -0.04 2.02 1.91 1aozA1 PRO 315 HG2 -0.07 0.02 -0.06 -0.04 2.03 1.87 1aozA1 PRO 315 HG3 -0.06 0.07 -0.01 -0.04 2.03 1.98 1aozA1 PRO 315 HD2 -0.07 0.06 0.05 -0.04 3.68 3.68 1aozA1 PRO 315 HD3 -0.08 0.22 0.10 -0.04 3.65 3.86 1aozA1 ALA 316 H -0.08 0.08 0.10 -0.55 8.40 7.96 1aozA1 ALA 316 HA -0.04 0.10 0.41 -0.75 4.34 4.05 1aozA1 ALA 316 HB3 -0.17 -0.01 0.08 -0.04 1.41 1.27 1aozA1 TRP 317 H 0.19 0.20 0.18 -0.55 7.97 8.00 1aozA1 TRP 317 HA -0.12 0.08 0.26 -0.75 4.62 4.09 1aozA1 TRP 317 HB2 -0.06 0.02 0.06 -0.04 3.23 3.20 1aozA1 TRP 317 HB3 -0.11 0.13 0.21 -0.04 3.23 3.42 1aozA1 TRP 317 HD1 -0.21 0.04 0.07 -0.04 7.22 7.07 1aozA1 TRP 317 HE1 -0.23 0.03 -0.02 -0.04 10.20 9.94 1aozA1 TRP 317 HE3 0.04 -0.15 -0.63 -0.04 7.59 6.80 1aozA1 TRP 317 HZ2 0.14 0.04 -0.05 -0.04 7.44 7.52 1aozA1 TRP 317 HZ3 0.25 0.14 -0.28 -0.04 7.13 7.20 1aozA1 TRP 317 HH2 0.17 0.06 -0.06 -0.04 7.19 7.32 1aozA1 ASP 318 H -0.97 0.05 -0.52 -0.55 8.40 6.41 1aozA1 ASP 318 HA -1.27 0.23 0.78 -0.75 4.63 3.61 1aozA1 ASP 318 HB2 -0.79 0.02 0.15 -0.04 2.71 2.05 1aozA1 ASP 318 HB3 -2.98 0.02 -0.10 -0.04 2.70 -0.41 1aozA1 ASP 319 H -0.47 0.63 -0.18 -0.55 8.40 7.83 1aozA1 ASP 319 HA -0.25 0.11 0.74 -0.75 4.63 4.47 1aozA1 ASP 319 HB2 -0.23 0.00 0.07 -0.04 2.71 2.52 1aozA1 ASP 319 HB3 -0.20 0.10 0.19 -0.04 2.70 2.75 1aozA1 PHE 320 H -0.22 0.50 -0.05 -0.55 8.34 8.01 1aozA1 PHE 320 HA 0.03 0.07 0.31 -0.75 4.62 4.28 1aozA1 PHE 320 HB2 -0.03 0.03 0.09 -0.04 3.15 3.20 1aozA1 PHE 320 HB3 -0.02 0.03 0.03 -0.04 3.06 3.07 1aozA1 PHE 320 HD2 0.16 0.00 0.04 -0.04 7.28 7.44 1aozA1 PHE 320 HE2 0.09 0.00 0.05 -0.04 7.38 7.48 1aozA1 PHE 320 HZ 0.24 0.08 0.02 -0.04 7.32 7.62 1aozA1 ASP 321 H -0.03 0.11 -0.19 -0.55 8.40 7.74 1aozA1 ASP 321 HA -0.16 0.11 0.35 -0.75 4.63 4.18 1aozA1 ASP 321 HB2 -0.07 -0.05 0.07 -0.04 2.71 2.62 1aozA1 ASP 321 HB3 -0.08 0.07 -0.01 -0.04 2.70 2.63 1aozA1 ARG 322 H -0.09 0.15 -0.29 -0.55 8.46 7.68 1aozA1 ARG 322 HA -0.05 0.08 0.36 -0.75 4.34 3.96 1aozA1 ARG 322 HB2 -0.07 -0.08 0.08 -0.04 1.90 1.79 1aozA1 ARG 322 HB3 -0.07 0.16 0.06 -0.04 1.80 1.91 1aozA1 ARG 322 HG2 -0.01 0.01 -0.03 -0.04 1.67 1.60 1aozA1 ARG 322 HG3 -0.03 -0.01 0.01 -0.04 1.67 1.60 1aozA1 ARG 322 HD2 -0.07 -0.06 -0.01 -0.04 3.22 3.04 1aozA1 ARG 322 HD3 -0.06 0.04 -0.10 -0.04 3.22 3.05 1aozA1 SER 323 H -0.03 0.28 -0.25 -0.55 8.46 7.92 1aozA1 SER 323 HA 0.15 0.04 0.39 -0.75 4.49 4.32 1aozA1 SER 323 HB2 0.31 0.09 0.08 -0.04 3.95 4.39 1aozA1 SER 323 HB3 0.49 -0.02 -0.02 -0.04 3.93 4.34 1aozA1 LYS 324 H -0.29 0.64 -0.06 -0.55 8.42 8.15 1aozA1 LYS 324 HA -0.58 0.02 0.46 -0.75 4.32 3.46 1aozA1 LYS 324 HB2 -0.61 0.07 0.10 -0.04 1.87 1.39 1aozA1 LYS 324 HB3 -1.56 -0.00 -0.01 -0.04 1.79 0.17 1aozA1 LYS 324 HG2 -1.54 -0.01 -0.04 -0.04 1.46 -0.17 1aozA1 LYS 324 HG3 -1.21 0.05 0.01 -0.04 1.46 0.27 1aozA1 LYS 324 HD2 -0.36 -0.06 -0.19 -0.04 1.69 1.03 1aozA1 LYS 324 HD3 -0.41 0.01 -0.09 -0.04 1.68 1.14 1aozA1 LYS 324 HE2 -0.40 0.02 -0.10 -0.04 2.99 2.47 1aozA1 LYS 324 HE3 -0.50 -0.05 -0.09 -0.04 2.99 2.31 1aozA1 ASN 325 H -0.21 0.41 -0.27 -0.55 8.53 7.91 1aozA1 ASN 325 HA -0.19 0.02 0.39 -0.75 4.76 4.23 1aozA1 ASN 325 HB2 -0.11 0.10 0.15 -0.04 2.88 2.98 1aozA1 ASN 325 HB3 -0.02 0.12 0.07 -0.04 2.79 2.92 1aozA1 ASN 325 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.96 1aozA1 ASN 325 HD22 0.00 0.06 -0.11 -0.04 7.74 7.65 1aozA1 PHE 326 H 0.13 0.30 -0.31 -0.55 8.34 7.92 1aozA1 PHE 326 HA 0.06 0.08 0.65 -0.75 4.62 4.65 1aozA1 PHE 326 HB2 0.05 -0.02 0.12 -0.04 3.15 3.25 1aozA1 PHE 326 HB3 0.08 0.08 0.22 -0.04 3.06 3.40 1aozA1 PHE 326 HD2 0.18 0.01 0.03 -0.04 7.28 7.45 1aozA1 PHE 326 HE2 0.08 0.05 0.01 -0.04 7.38 7.47 1aozA1 PHE 326 HZ -0.24 0.00 -0.00 -0.04 7.32 7.03 1aozA1 THR 327 H 0.21 0.51 0.09 -0.55 8.28 8.55 1aozA1 THR 327 HA -0.07 0.02 0.33 -0.75 4.39 3.91 1aozA1 THR 327 HB 0.18 -0.02 0.11 -0.04 4.32 4.55 1aozA1 THR 327 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.15 1aozA1 TYR 328 H 0.03 0.61 -0.22 -0.55 8.29 8.17 1aozA1 TYR 328 HA -0.04 0.07 0.45 -0.75 4.56 4.29 1aozA1 TYR 328 HB2 -0.10 0.08 0.07 -0.04 3.06 3.07 1aozA1 TYR 328 HB3 -0.05 -0.04 0.08 -0.04 2.98 2.93 1aozA1 TYR 328 HD2 -0.24 -0.07 -0.08 -0.04 7.15 6.72 1aozA1 TYR 328 HE2 -0.32 -0.04 -0.05 -0.04 6.85 6.40 1aozA1 ARG 329 H -0.14 0.38 -0.35 -0.55 8.46 7.79 1aozA1 ARG 329 HA -0.17 -0.00 0.38 -0.75 4.34 3.79 1aozA1 ARG 329 HB2 -0.21 0.11 0.19 -0.04 1.90 1.95 1aozA1 ARG 329 HB3 -0.54 0.16 0.16 -0.04 1.80 1.54 1aozA1 ARG 329 HG2 -1.03 -0.02 0.09 -0.04 1.67 0.66 1aozA1 ARG 329 HG3 -0.29 -0.07 0.11 -0.04 1.67 1.38 1aozA1 ARG 329 HD2 -0.10 0.05 0.11 -0.04 3.22 3.24 1aozA1 ARG 329 HD3 -0.16 0.01 0.11 -0.04 3.22 3.14 1aozA1 ILE 330 H -0.09 0.31 -0.50 -0.55 8.25 7.42 1aozA1 ILE 330 HA -0.06 0.04 0.51 -0.75 4.18 3.90 1aozA1 ILE 330 HB 0.09 0.09 0.17 -0.04 1.89 2.21 1aozA1 ILE 330 HG12 0.14 -0.05 -0.06 -0.04 1.49 1.49 1aozA1 ILE 330 HG13 -0.26 0.05 -0.07 -0.04 1.21 0.89 1aozA1 ILE 330 HG23 0.19 -0.03 -0.10 -0.04 0.93 0.95 1aozA1 ILE 330 HD13 0.11 -0.02 0.02 -0.04 0.88 0.94 1aozA1 THR 331 H 0.05 0.18 0.27 -0.55 8.28 8.23 1aozA1 THR 331 HA 0.08 0.20 0.87 -0.75 4.39 4.79 1aozA1 THR 331 HB 0.06 0.07 0.11 -0.04 4.32 4.51 1aozA1 THR 331 HG23 0.01 -0.00 -0.19 -0.04 1.22 1.00 1aozA1 ALA 332 H 0.11 0.72 0.08 -0.55 8.40 8.77 1aozA1 ALA 332 HA 0.13 0.01 0.43 -0.75 4.34 4.16 1aozA1 ALA 332 HB3 0.16 0.05 -0.02 -0.04 1.41 1.56 1aozA1 ALA 333 H 0.15 0.44 0.19 -0.55 8.40 8.63 1aozA1 ALA 333 HA 0.11 -0.01 0.24 -0.75 4.34 3.93 1aozA1 ALA 333 HB3 0.16 0.01 -0.20 -0.04 1.41 1.33 1aozA1 MET 334 H 0.07 0.08 0.13 -0.55 8.47 8.20 1aozA1 MET 334 HA 0.06 0.03 0.52 -0.75 4.52 4.38 1aozA1 MET 334 HB2 0.05 0.02 0.19 -0.04 2.15 2.37 1aozA1 MET 334 HB3 0.05 -0.01 0.17 -0.04 2.03 2.20 1aozA1 MET 334 HG2 0.04 0.01 -0.07 -0.04 2.63 2.56 1aozA1 MET 334 HG3 0.04 0.01 0.07 -0.04 2.56 2.64 1aozA1 MET 334 HE3 0.04 0.01 0.04 -0.04 2.10 2.14 1aozA1 GLY 335 H 0.06 0.16 0.21 -0.55 8.43 8.31 1aozA1 GLY 335 HA2 0.05 -0.05 0.30 -0.51 4.01 3.80 1aozA1 GLY 335 HA3 0.05 0.12 0.69 -0.51 4.01 4.37 1aozA1 SER 336 H 0.10 0.44 -0.04 -0.55 8.46 8.42 1aozA1 SER 336 HA 0.13 0.07 0.66 -0.75 4.49 4.59 1aozA1 SER 336 HB2 0.14 0.03 0.03 -0.04 3.95 4.11 1aozA1 SER 336 HB3 0.18 0.06 0.11 -0.04 3.93 4.23 1aozA1 PRO 337 HA 0.16 -0.04 0.58 -0.51 4.44 4.62 1aozA1 PRO 337 HB2 0.46 0.01 0.02 -0.04 2.28 2.73 1aozA1 PRO 337 HB3 0.31 0.01 0.05 -0.04 2.02 2.35 1aozA1 PRO 337 HG2 0.12 0.00 0.08 -0.04 2.03 2.20 1aozA1 PRO 337 HG3 0.13 0.02 0.08 -0.04 2.03 2.22 1aozA1 PRO 337 HD2 0.16 0.09 0.23 -0.04 3.68 4.11 1aozA1 PRO 337 HD3 0.13 0.13 0.24 -0.04 3.65 4.11 1aozA1 LYS 338 H 0.05 0.03 0.20 -0.55 8.42 8.14 1aozA1 LYS 338 HA -0.14 0.23 0.60 -0.75 4.32 4.25 1aozA1 LYS 338 HB2 -0.07 -0.15 0.14 -0.04 1.87 1.75 1aozA1 LYS 338 HB3 -0.16 0.12 0.11 -0.04 1.79 1.82 1aozA1 LYS 338 HG2 -0.03 0.30 0.09 -0.04 1.46 1.78 1aozA1 LYS 338 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 1aozA1 LYS 338 HD2 -0.03 -0.13 0.06 -0.04 1.69 1.55 1aozA1 LYS 338 HD3 -0.05 0.04 0.13 -0.04 1.68 1.76 1aozA1 LYS 338 HE2 0.00 0.20 0.06 -0.04 2.99 3.21 1aozA1 LYS 338 HE3 0.01 -0.07 0.03 -0.04 2.99 2.92 1aozA1 PRO 339 HA -2.03 0.04 0.48 -0.51 4.44 2.42 1aozA1 PRO 339 HB2 -0.48 0.24 0.01 -0.04 2.28 2.01 1aozA1 PRO 339 HB3 -1.10 -0.07 0.07 -0.04 2.02 0.88 1aozA1 PRO 339 HG2 -0.35 0.03 0.05 -0.04 2.03 1.72 1aozA1 PRO 339 HG3 -0.38 0.03 0.04 -0.04 2.03 1.68 1aozA1 PRO 339 HD2 -0.39 0.22 0.16 -0.04 3.68 3.63 1aozA1 PRO 339 HD3 -1.10 0.17 0.05 -0.04 3.65 2.72 1aozA1 PRO 340 HA -0.13 0.00 0.61 -0.51 4.44 4.42 1aozA1 PRO 340 HB2 -0.08 0.12 -0.03 -0.04 2.28 2.25 1aozA1 PRO 340 HB3 -0.06 -0.04 0.11 -0.04 2.02 1.99 1aozA1 PRO 340 HG2 0.01 -0.02 0.03 -0.04 2.03 2.01 1aozA1 PRO 340 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 1aozA1 PRO 340 HD2 -0.26 0.07 0.14 -0.04 3.68 3.59 1aozA1 PRO 340 HD3 -0.43 0.15 0.13 -0.04 3.65 3.46 1aozA1 VAL 341 H -0.09 0.03 0.10 -0.55 8.24 7.72 1aozA1 VAL 341 HA -0.09 0.20 0.44 -0.75 4.13 3.93 1aozA1 VAL 341 HB -0.05 -0.02 -0.02 -0.04 2.12 1.98 1aozA1 VAL 341 HG13 -0.08 0.03 -0.02 -0.04 0.97 0.85 1aozA1 VAL 341 HG23 -0.06 -0.02 0.05 -0.04 0.95 0.87 1aozA1 LYS 342 H -0.08 0.00 0.01 -0.55 8.42 7.81 1aozA1 LYS 342 HA -0.11 0.17 0.86 -0.75 4.32 4.48 1aozA1 LYS 342 HB2 -0.23 0.07 0.07 -0.04 1.87 1.74 1aozA1 LYS 342 HB3 -0.12 -0.03 0.02 -0.04 1.79 1.61 1aozA1 LYS 342 HG2 -0.09 -0.02 -0.01 -0.04 1.46 1.29 1aozA1 LYS 342 HG3 -0.08 -0.08 0.04 -0.04 1.46 1.29 1aozA1 LYS 342 HD2 -0.12 0.04 -0.54 -0.04 1.69 1.03 1aozA1 LYS 342 HD3 -0.14 0.03 -0.12 -0.04 1.68 1.41 1aozA1 LYS 342 HE2 -0.07 -0.00 -0.09 -0.04 2.99 2.79 1aozA1 LYS 342 HE3 -0.06 -0.02 -0.04 -0.04 2.99 2.82 1aozA1 PHE 343 H -0.54 0.13 0.10 -0.55 8.34 7.47 1aozA1 PHE 343 HA -0.10 0.19 0.81 -0.75 4.62 4.76 1aozA1 PHE 343 HB2 -0.13 0.05 -0.02 -0.04 3.15 3.01 1aozA1 PHE 343 HB3 -0.11 0.06 -0.13 -0.04 3.06 2.84 1aozA1 PHE 343 HD2 -0.07 0.02 -0.35 -0.04 7.28 6.84 1aozA1 PHE 343 HE2 -0.01 -0.00 -0.12 -0.04 7.38 7.21 1aozA1 PHE 343 HZ 0.01 -0.03 -0.07 -0.04 7.32 7.19 1aozA1 ASN 344 H 0.06 0.63 0.35 -0.55 8.53 9.02 1aozA1 ASN 344 HA -0.05 0.18 0.90 -0.75 4.76 5.03 1aozA1 ASN 344 HB2 -0.03 0.03 0.11 -0.04 2.88 2.95 1aozA1 ASN 344 HB3 -0.01 -0.02 0.12 -0.04 2.79 2.84 1aozA1 ASN 344 HD21 -0.04 0.01 -0.04 -0.04 7.03 6.92 1aozA1 ASN 344 HD22 -0.04 0.01 0.02 -0.04 7.74 7.68 1aozA1 ARG 345 H 0.09 0.38 0.36 -0.55 8.46 8.74 1aozA1 ARG 345 HA 0.11 0.12 0.54 -0.75 4.34 4.35 1aozA1 ARG 345 HB2 0.04 0.08 0.05 -0.04 1.90 2.03 1aozA1 ARG 345 HB3 -0.08 -0.04 0.03 -0.04 1.80 1.67 1aozA1 ARG 345 HG2 0.02 -0.03 -0.13 -0.04 1.67 1.49 1aozA1 ARG 345 HG3 -0.02 0.05 -0.19 -0.04 1.67 1.47 1aozA1 ARG 345 HD2 0.12 0.01 -0.02 -0.04 3.22 3.30 1aozA1 ARG 345 HD3 0.08 0.01 0.06 -0.04 3.22 3.33 1aozA1 ARG 346 H -0.01 0.34 0.16 -0.55 8.46 8.40 1aozA1 ARG 346 HA -0.45 0.19 0.82 -0.75 4.34 4.15 1aozA1 ARG 346 HB2 -1.09 -0.00 -0.09 -0.04 1.90 0.67 1aozA1 ARG 346 HB3 -0.20 -0.02 0.06 -0.04 1.80 1.60 1aozA1 ARG 346 HG2 -0.92 0.02 -0.26 -0.04 1.67 0.48 1aozA1 ARG 346 HG3 -0.72 0.02 -0.06 -0.04 1.67 0.87 1aozA1 ARG 346 HD2 -0.19 -0.03 -0.10 -0.04 3.22 2.86 1aozA1 ARG 346 HD3 -0.37 -0.02 -0.13 -0.04 3.22 2.65 1aozA1 ILE 347 H -0.39 0.55 0.30 -0.55 8.25 8.16 1aozA1 ILE 347 HA -0.02 0.26 0.93 -0.75 4.18 4.59 1aozA1 ILE 347 HB -0.16 -0.03 0.08 -0.04 1.89 1.74 1aozA1 ILE 347 HG12 0.04 0.05 -0.04 -0.04 1.49 1.51 1aozA1 ILE 347 HG13 -0.08 -0.11 -0.32 -0.04 1.21 0.65 1aozA1 ILE 347 HG23 -0.06 -0.00 -0.07 -0.04 0.93 0.76 1aozA1 ILE 347 HD13 -0.01 0.00 -0.10 -0.04 0.88 0.73 1aozA1 PHE 348 H 0.23 0.71 0.20 -0.55 8.34 8.93 1aozA1 PHE 348 HA 0.01 0.21 0.96 -0.75 4.62 5.05 1aozA1 PHE 348 HB2 0.08 -0.08 0.16 -0.04 3.15 3.27 1aozA1 PHE 348 HB3 0.36 -0.03 -0.04 -0.04 3.06 3.31 1aozA1 PHE 348 HD2 0.01 0.11 -0.01 -0.04 7.28 7.34 1aozA1 PHE 348 HE2 0.02 0.01 -0.14 -0.04 7.38 7.22 1aozA1 PHE 348 HZ -0.02 -0.03 -0.13 -0.04 7.32 7.10 1aozA1 LEU 349 H 0.04 0.66 0.23 -0.55 8.37 8.75 1aozA1 LEU 349 HA 0.08 0.16 0.86 -0.75 4.35 4.69 1aozA1 LEU 349 HB2 -0.26 -0.03 0.08 -0.04 1.64 1.39 1aozA1 LEU 349 HB3 -0.12 0.01 -0.13 -0.04 1.64 1.37 1aozA1 LEU 349 HG -0.09 -0.01 -0.32 -0.04 1.64 1.18 1aozA1 LEU 349 HD13 -0.16 -0.00 -0.19 -0.04 0.93 0.54 1aozA1 LEU 349 HD23 0.01 0.06 -0.30 -0.04 0.89 0.61 1aozA1 LEU 350 H -0.10 0.13 0.10 -0.55 8.37 7.94 1aozA1 LEU 350 HA -0.40 0.28 0.71 -0.75 4.35 4.19 1aozA1 LEU 350 HB2 -1.54 0.00 -0.02 -0.04 1.64 0.04 1aozA1 LEU 350 HB3 -0.38 -0.14 0.14 -0.04 1.64 1.22 1aozA1 LEU 350 HG -0.41 0.03 -0.43 -0.04 1.64 0.79 1aozA1 LEU 350 HD13 -0.53 0.04 -0.19 -0.04 0.93 0.21 1aozA1 LEU 350 HD23 -0.88 -0.02 -0.09 -0.04 0.89 -0.15 1aozA1 ASN 351 H -0.11 0.72 0.31 -0.55 8.53 8.91 1aozA1 ASN 351 HA 0.08 0.19 0.68 -0.75 4.76 4.96 1aozA1 ASN 351 HB2 0.06 0.01 0.22 -0.04 2.88 3.12 1aozA1 ASN 351 HB3 0.07 -0.02 -0.03 -0.04 2.79 2.77 1aozA1 ASN 351 HD21 -0.48 -0.03 -0.18 -0.04 7.03 6.30 1aozA1 ASN 351 HD22 -0.15 -0.00 -0.27 -0.04 7.74 7.28 1aozA1 THR 352 H 0.09 0.62 0.32 -0.55 8.28 8.76 1aozA1 THR 352 HA 0.05 0.21 0.79 -0.75 4.39 4.68 1aozA1 THR 352 HB -0.05 0.13 0.04 -0.04 4.32 4.41 1aozA1 THR 352 HG23 -0.07 -0.00 -0.25 -0.04 1.22 0.86 1aozA1 GLN 353 H -0.37 0.21 0.19 -0.55 8.47 7.96 1aozA1 GLN 353 HA -1.30 0.20 0.90 -0.75 4.36 3.40 1aozA1 GLN 353 HB2 -2.03 0.00 0.13 -0.04 2.15 0.22 1aozA1 GLN 353 HB3 -0.61 -0.17 0.21 -0.04 2.02 1.40 1aozA1 GLN 353 HG2 -0.54 0.09 -0.15 -0.04 2.40 1.75 1aozA1 GLN 353 HG3 -1.22 0.11 0.02 -0.04 2.39 1.25 1aozA1 GLN 353 HE21 -0.20 -0.04 -0.01 -0.04 6.97 6.67 1aozA1 GLN 353 HE22 -0.33 0.07 -0.03 -0.04 7.69 7.36 1aozA1 ASN 354 H -0.42 0.86 0.37 -0.55 8.53 8.80 1aozA1 ASN 354 HA -0.13 0.14 0.80 -0.75 4.76 4.81 1aozA1 ASN 354 HB2 -0.09 0.12 -0.21 -0.04 2.88 2.65 1aozA1 ASN 354 HB3 -0.05 -0.01 -0.14 -0.04 2.79 2.54 1aozA1 ASN 354 HD21 0.01 -0.07 -0.09 -0.04 7.03 6.83 1aozA1 ASN 354 HD22 -0.02 -0.03 -0.03 -0.04 7.74 7.62 1aozA1 VAL 355 H -0.05 0.21 -0.02 -0.55 8.24 7.84 1aozA1 VAL 355 HA -0.04 0.32 0.81 -0.75 4.13 4.48 1aozA1 VAL 355 HB -0.03 -0.04 0.10 -0.04 2.12 2.10 1aozA1 VAL 355 HG13 -0.03 -0.02 -0.26 -0.04 0.97 0.61 1aozA1 VAL 355 HG23 -0.07 -0.01 -0.19 -0.04 0.95 0.64 1aozA1 ILE 356 H 0.04 0.54 0.04 -0.55 8.25 8.32 1aozA1 ILE 356 HA 0.03 0.16 0.96 -0.75 4.18 4.58 1aozA1 ILE 356 HB 0.06 0.02 -0.01 -0.04 1.89 1.92 1aozA1 ILE 356 HG12 0.01 -0.03 -0.29 -0.04 1.49 1.14 1aozA1 ILE 356 HG13 0.01 -0.05 -0.24 -0.04 1.21 0.89 1aozA1 ILE 356 HG23 0.04 0.03 -0.05 -0.04 0.93 0.91 1aozA1 ILE 356 HD13 0.02 0.01 -0.32 -0.04 0.88 0.54 1aozA1 ASN 357 H 0.04 0.21 0.08 -0.55 8.53 8.31 1aozA1 ASN 357 HA 0.03 0.02 0.30 -0.75 4.76 4.35 1aozA1 ASN 357 HB2 0.09 -0.00 -0.08 -0.04 2.88 2.85 1aozA1 ASN 357 HB3 0.21 0.09 0.10 -0.04 2.79 3.15 1aozA1 ASN 357 HD21 0.04 -0.03 0.03 -0.04 7.03 7.03 1aozA1 ASN 357 HD22 0.09 0.02 0.14 -0.04 7.74 7.95 1aozA1 GLY 358 H -0.02 0.11 -0.45 -0.55 8.43 7.52 1aozA1 GLY 358 HA2 -0.10 -0.05 0.25 -0.51 4.01 3.61 1aozA1 GLY 358 HA3 -0.22 0.17 0.70 -0.51 4.01 4.14 1aozA1 TYR 359 H 0.08 0.48 -0.52 -0.55 8.29 7.78 1aozA1 TYR 359 HA 0.00 0.07 0.38 -0.75 4.56 4.26 1aozA1 TYR 359 HB2 -0.01 0.08 0.01 -0.04 3.06 3.10 1aozA1 TYR 359 HB3 0.00 0.11 -0.10 -0.04 2.98 2.95 1aozA1 TYR 359 HD2 0.01 0.10 -0.19 -0.04 7.15 7.03 1aozA1 TYR 359 HE2 0.01 0.03 -0.06 -0.04 6.85 6.79 1aozA1 VAL 360 H 0.09 0.16 0.22 -0.55 8.24 8.16 1aozA1 VAL 360 HA -0.05 0.18 0.87 -0.75 4.13 4.37 1aozA1 VAL 360 HB 0.02 -0.01 0.22 -0.04 2.12 2.30 1aozA1 VAL 360 HG13 -0.18 -0.00 -0.01 -0.04 0.97 0.74 1aozA1 VAL 360 HG23 -0.03 -0.02 0.07 -0.04 0.95 0.93 1aozA1 LYS 361 H -0.10 0.46 0.22 -0.55 8.42 8.45 1aozA1 LYS 361 HA 0.05 0.23 0.93 -0.75 4.32 4.78 1aozA1 LYS 361 HB2 -0.00 -0.15 -0.17 -0.04 1.87 1.51 1aozA1 LYS 361 HB3 0.03 0.27 0.15 -0.04 1.79 2.20 1aozA1 LYS 361 HG2 0.06 -0.08 -0.91 -0.04 1.46 0.49 1aozA1 LYS 361 HG3 0.03 -0.11 -0.19 -0.04 1.46 1.15 1aozA1 LYS 361 HD2 -0.04 -0.05 -0.11 -0.04 1.69 1.44 1aozA1 LYS 361 HD3 -0.02 0.03 -0.07 -0.04 1.68 1.58 1aozA1 LYS 361 HE2 0.02 0.07 0.12 -0.04 2.99 3.16 1aozA1 LYS 361 HE3 0.04 0.05 -0.07 -0.04 2.99 2.98 1aozA1 TRP 362 H 0.24 0.69 0.30 -0.55 7.97 8.65 1aozA1 TRP 362 HA -0.06 0.10 1.13 -0.75 4.62 5.04 1aozA1 TRP 362 HB2 -0.08 0.00 0.04 -0.04 3.23 3.15 1aozA1 TRP 362 HB3 -0.11 0.03 -0.01 -0.04 3.23 3.10 1aozA1 TRP 362 HD1 -0.06 0.08 -0.04 -0.04 7.22 7.15 1aozA1 TRP 362 HE1 -0.23 -0.03 -0.09 -0.04 10.20 9.81 1aozA1 TRP 362 HE3 -0.17 0.15 -0.27 -0.04 7.59 7.25 1aozA1 TRP 362 HZ2 -0.20 -0.03 -0.04 -0.04 7.44 7.12 1aozA1 TRP 362 HZ3 -0.05 0.04 -0.26 -0.04 7.13 6.82 1aozA1 TRP 362 HH2 0.08 -0.05 -0.06 -0.04 7.19 7.12 1aozA1 ALA 363 H 0.10 0.62 0.26 -0.55 8.40 8.84 1aozA1 ALA 363 HA 0.10 0.36 0.72 -0.75 4.34 4.77 1aozA1 ALA 363 HB3 0.03 -0.05 -0.33 -0.04 1.41 1.01 1aozA1 ILE 364 H 0.10 0.80 0.20 -0.55 8.25 8.79 1aozA1 ILE 364 HA 0.08 0.28 0.82 -0.75 4.18 4.61 1aozA1 ILE 364 HB 0.17 0.08 0.12 -0.04 1.89 2.22 1aozA1 ILE 364 HG12 0.17 0.09 -0.11 -0.04 1.49 1.60 1aozA1 ILE 364 HG13 0.30 -0.01 -0.18 -0.04 1.21 1.28 1aozA1 ILE 364 HG23 0.11 -0.01 -0.17 -0.04 0.93 0.81 1aozA1 ILE 364 HD13 0.31 0.02 -0.28 -0.04 0.88 0.90 1aozA1 ASN 365 H -0.01 0.44 0.21 -0.55 8.53 8.61 1aozA1 ASN 365 HA 0.01 -0.05 0.33 -0.75 4.76 4.30 1aozA1 ASN 365 HB2 0.15 0.16 -0.01 -0.04 2.88 3.13 1aozA1 ASN 365 HB3 0.12 0.01 0.26 -0.04 2.79 3.14 1aozA1 ASN 365 HD21 0.26 0.46 -0.13 -0.04 7.03 7.58 1aozA1 ASN 365 HD22 0.23 0.35 -0.13 -0.04 7.74 8.15 1aozA1 ASP 366 H 0.00 0.06 -0.45 -0.55 8.40 7.47 1aozA1 ASP 366 HA 0.02 -0.05 0.08 -0.75 4.63 3.93 1aozA1 ASP 366 HB2 0.04 0.11 -0.50 -0.04 2.71 2.31 1aozA1 ASP 366 HB3 0.04 0.08 0.09 -0.04 2.70 2.86 1aozA1 VAL 367 H 0.07 0.48 -0.37 -0.55 8.24 7.87 1aozA1 VAL 367 HA 0.05 0.30 0.87 -0.75 4.13 4.60 1aozA1 VAL 367 HB 0.09 0.07 0.10 -0.04 2.12 2.33 1aozA1 VAL 367 HG13 0.06 -0.01 -0.26 -0.04 0.97 0.71 1aozA1 VAL 367 HG23 0.05 0.04 -0.09 -0.04 0.95 0.91 1aozA1 SER 368 H 0.04 0.61 0.40 -0.55 8.46 8.97 1aozA1 SER 368 HA 0.07 0.21 0.97 -0.75 4.49 4.99 1aozA1 SER 368 HB2 0.04 -0.12 -0.08 -0.04 3.95 3.75 1aozA1 SER 368 HB3 0.03 -0.12 0.17 -0.04 3.93 3.96 1aozA1 LEU 369 H 0.06 0.45 0.36 -0.55 8.37 8.69 1aozA1 LEU 369 HA 0.06 0.18 0.63 -0.75 4.35 4.46 1aozA1 LEU 369 HB2 0.07 0.23 0.25 -0.04 1.64 2.15 1aozA1 LEU 369 HB3 0.03 -0.05 0.16 -0.04 1.64 1.74 1aozA1 LEU 369 HG 0.06 -0.05 -0.26 -0.04 1.64 1.35 1aozA1 LEU 369 HD13 0.10 -0.00 -0.00 -0.04 0.93 0.98 1aozA1 LEU 369 HD23 0.05 -0.02 -0.27 -0.04 0.89 0.61 1aozA1 ALA 370 H 0.04 0.63 0.36 -0.55 8.40 8.88 1aozA1 ALA 370 HA -0.02 0.12 0.77 -0.75 4.34 4.46 1aozA1 ALA 370 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.39 1aozA1 LEU 371 H -0.02 0.11 0.01 -0.55 8.37 7.93 1aozA1 LEU 371 HA -0.00 0.12 0.50 -0.75 4.35 4.21 1aozA1 LEU 371 HB2 -0.03 -0.08 0.07 -0.04 1.64 1.56 1aozA1 LEU 371 HB3 -0.05 0.10 -0.03 -0.04 1.64 1.61 1aozA1 LEU 371 HG 0.02 -0.02 -0.11 -0.04 1.64 1.48 1aozA1 LEU 371 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.81 1aozA1 LEU 371 HD23 0.10 0.01 -0.10 -0.04 0.89 0.87 1aozA1 PRO 372 HA -0.07 0.11 0.50 -0.51 4.44 4.47 1aozA1 PRO 372 HB2 -0.13 -0.12 0.20 -0.04 2.28 2.19 1aozA1 PRO 372 HB3 -0.08 0.05 0.20 -0.04 2.02 2.15 1aozA1 PRO 372 HG2 -0.56 0.26 0.17 -0.04 2.03 1.86 1aozA1 PRO 372 HG3 -0.80 -0.00 0.12 -0.04 2.03 1.31 1aozA1 PRO 372 HD2 -0.36 0.07 0.25 -0.04 3.68 3.61 1aozA1 PRO 372 HD3 -0.15 0.20 0.29 -0.04 3.65 3.95 1aozA1 PRO 373 HA -0.05 0.10 0.66 -0.51 4.44 4.63 1aozA1 PRO 373 HB2 -0.03 -0.09 0.07 -0.04 2.28 2.19 1aozA1 PRO 373 HB3 -0.03 0.04 0.14 -0.04 2.02 2.13 1aozA1 PRO 373 HG2 -0.02 -0.02 0.12 -0.04 2.03 2.06 1aozA1 PRO 373 HG3 -0.02 0.04 0.09 -0.04 2.03 2.11 1aozA1 PRO 373 HD2 -0.03 0.14 0.28 -0.04 3.68 4.02 1aozA1 PRO 373 HD3 -0.03 0.18 0.12 -0.04 3.65 3.87 1aozA1 THR 374 H -0.08 0.18 -0.13 -0.55 8.28 7.71 1aozA1 THR 374 HA -0.04 0.09 0.76 -0.75 4.39 4.44 1aozA1 THR 374 HB -0.02 0.14 0.09 -0.04 4.32 4.48 1aozA1 THR 374 HG23 0.03 -0.00 -0.02 -0.04 1.22 1.19 1aozA1 PRO 375 HA -0.12 0.28 0.34 -0.51 4.44 4.43 1aozA1 PRO 375 HB2 0.01 0.03 -0.36 -0.04 2.28 1.92 1aozA1 PRO 375 HB3 -0.02 0.02 -0.46 -0.04 2.02 1.52 1aozA1 PRO 375 HG2 0.02 -0.14 0.09 -0.04 2.03 1.96 1aozA1 PRO 375 HG3 0.01 0.24 0.04 -0.04 2.03 2.28 1aozA1 PRO 375 HD2 -0.02 -0.05 0.18 -0.04 3.68 3.76 1aozA1 PRO 375 HD3 -0.03 0.20 0.01 -0.04 3.65 3.79 1aozA1 TYR 376 H -0.18 0.56 0.20 -0.55 8.29 8.32 1aozA1 TYR 376 HA -0.19 0.00 0.30 -0.75 4.56 3.91 1aozA1 TYR 376 HB2 -0.17 0.03 0.15 -0.04 3.06 3.03 1aozA1 TYR 376 HB3 -0.26 -0.06 -0.08 -0.04 2.98 2.54 1aozA1 TYR 376 HD2 -0.77 -0.06 0.04 -0.04 7.15 6.31 1aozA1 TYR 376 HE2 -0.43 0.02 -0.03 -0.04 6.85 6.37 1aozA1 LEU 377 H 0.04 0.65 -0.10 -0.55 8.37 8.42 1aozA1 LEU 377 HA 0.00 -0.02 0.28 -0.75 4.35 3.87 1aozA1 LEU 377 HB2 -0.06 -0.00 0.12 -0.04 1.64 1.66 1aozA1 LEU 377 HB3 0.04 0.12 0.11 -0.04 1.64 1.87 1aozA1 LEU 377 HG 0.06 0.01 -0.24 -0.04 1.64 1.43 1aozA1 LEU 377 HD13 -0.06 -0.04 0.02 -0.04 0.93 0.81 1aozA1 LEU 377 HD23 0.10 0.04 -0.06 -0.04 0.89 0.92 1aozA1 GLY 378 H 0.07 0.20 -0.26 -0.55 8.43 7.90 1aozA1 GLY 378 HA2 0.19 0.06 0.41 -0.51 4.01 4.16 1aozA1 GLY 378 HA3 0.13 0.04 0.27 -0.51 4.01 3.95 1aozA1 ALA 379 H 0.10 0.60 -0.19 -0.55 8.40 8.36 1aozA1 ALA 379 HA 0.17 -0.05 0.24 -0.75 4.34 3.94 1aozA1 ALA 379 HB3 0.23 0.03 -0.02 -0.04 1.41 1.60 1aozA1 MET 380 H 0.15 0.66 -0.17 -0.55 8.47 8.56 1aozA1 MET 380 HA 0.18 0.01 0.43 -0.75 4.52 4.38 1aozA1 MET 380 HB2 0.07 0.08 0.03 -0.04 2.15 2.30 1aozA1 MET 380 HB3 0.10 -0.09 -0.04 -0.04 2.03 1.95 1aozA1 MET 380 HG2 0.38 -0.03 -0.11 -0.04 2.63 2.84 1aozA1 MET 380 HG3 0.18 0.15 -0.03 -0.04 2.56 2.82 1aozA1 MET 380 HE3 0.16 -0.01 -0.11 -0.04 2.10 2.09 1aozA1 LYS 381 H 0.06 0.54 -0.09 -0.55 8.42 8.38 1aozA1 LYS 381 HA -0.08 0.03 0.39 -0.75 4.32 3.91 1aozA1 LYS 381 HB2 -0.05 0.02 0.12 -0.04 1.87 1.92 1aozA1 LYS 381 HB3 -0.14 0.01 0.11 -0.04 1.79 1.72 1aozA1 LYS 381 HG2 -0.56 -0.04 -0.11 -0.04 1.46 0.70 1aozA1 LYS 381 HG3 -0.18 0.08 0.04 -0.04 1.46 1.36 1aozA1 LYS 381 HD2 -0.08 0.08 -0.07 -0.04 1.69 1.59 1aozA1 LYS 381 HD3 -0.33 -0.08 -0.06 -0.04 1.68 1.16 1aozA1 LYS 381 HE2 -0.09 -0.14 -0.11 -0.04 2.99 2.61 1aozA1 LYS 381 HE3 -0.44 -0.05 -0.08 -0.04 2.99 2.37 1aozA1 TYR 382 H 0.17 0.54 -0.19 -0.55 8.29 8.26 1aozA1 TYR 382 HA 0.03 0.19 0.82 -0.75 4.56 4.85 1aozA1 TYR 382 HB2 0.04 0.06 0.05 -0.04 3.06 3.16 1aozA1 TYR 382 HB3 0.03 -0.05 0.10 -0.04 2.98 3.02 1aozA1 TYR 382 HD2 0.03 0.07 0.02 -0.04 7.15 7.23 1aozA1 TYR 382 HE2 0.01 -0.04 -0.03 -0.04 6.85 6.75 1aozA1 ASN 383 H 0.08 0.27 -0.65 -0.55 8.53 7.68 1aozA1 ASN 383 HA 0.07 0.03 0.25 -0.75 4.76 4.35 1aozA1 ASN 383 HB2 0.03 0.06 -0.14 -0.04 2.88 2.80 1aozA1 ASN 383 HB3 0.06 0.13 0.01 -0.04 2.79 2.95 1aozA1 ASN 383 HD21 0.01 -0.06 0.07 -0.04 7.03 7.01 1aozA1 ASN 383 HD22 0.03 0.03 0.14 -0.04 7.74 7.91 1aozA1 LEU 384 H 0.14 0.66 -0.02 -0.55 8.37 8.60 1aozA1 LEU 384 HA 0.10 0.10 0.48 -0.75 4.35 4.28 1aozA1 LEU 384 HB2 0.14 -0.05 0.22 -0.04 1.64 1.91 1aozA1 LEU 384 HB3 0.11 -0.10 0.04 -0.04 1.64 1.65 1aozA1 LEU 384 HG 0.17 0.08 -0.11 -0.04 1.64 1.73 1aozA1 LEU 384 HD13 0.08 -0.04 -0.18 -0.04 0.93 0.76 1aozA1 LEU 384 HD23 0.08 0.04 -0.11 -0.04 0.89 0.85 1aozA1 LEU 385 H 0.03 0.35 0.18 -0.55 8.37 8.38 1aozA1 LEU 385 HA -0.20 0.12 0.19 -0.75 4.35 3.70 1aozA1 LEU 385 HB2 -0.18 -0.00 0.11 -0.04 1.64 1.54 1aozA1 LEU 385 HB3 -0.21 -0.02 0.17 -0.04 1.64 1.54 1aozA1 LEU 385 HG -0.02 0.32 0.00 -0.04 1.64 1.90 1aozA1 LEU 385 HD13 -0.06 -0.02 0.03 -0.04 0.93 0.85 1aozA1 LEU 385 HD23 -0.08 -0.01 -0.17 -0.04 0.89 0.59 1aozA1 HIS 386 H 0.09 0.09 -0.47 -0.55 8.41 7.58 1aozA1 HIS 386 HA -0.06 0.27 1.04 -0.75 4.63 5.13 1aozA1 HIS 386 HB2 -0.01 -0.02 -0.06 -0.04 3.26 3.13 1aozA1 HIS 386 HB3 -0.01 0.00 0.11 -0.04 3.20 3.25 1aozA1 HIS 386 HD2 -0.01 -0.05 -0.13 -0.04 6.97 6.74 1aozA1 HIS 386 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 1aozA1 ALA 387 H 0.04 0.34 0.07 -0.55 8.40 8.31 1aozA1 ALA 387 HA 0.09 0.05 0.43 -0.75 4.34 4.16 1aozA1 ALA 387 HB3 0.19 -0.00 0.07 -0.04 1.41 1.63 1aozA1 PHE 388 H -0.08 0.27 -0.11 -0.55 8.34 7.86 1aozA1 PHE 388 HA 0.02 0.12 0.52 -0.75 4.62 4.53 1aozA1 PHE 388 HB2 0.15 0.17 0.15 -0.04 3.15 3.59 1aozA1 PHE 388 HB3 0.01 0.05 -0.08 -0.04 3.06 3.00 1aozA1 PHE 388 HD2 0.10 0.02 -0.16 -0.04 7.28 7.20 1aozA1 PHE 388 HE2 0.07 -0.02 -0.17 -0.04 7.38 7.22 1aozA1 PHE 388 HZ 0.07 -0.03 -0.16 -0.04 7.32 7.16 1aozA1 ASP 389 H 0.26 0.22 0.02 -0.55 8.40 8.35 1aozA1 ASP 389 HA -0.05 0.01 0.42 -0.75 4.63 4.26 1aozA1 ASP 389 HB2 0.06 0.01 0.05 -0.04 2.71 2.80 1aozA1 ASP 389 HB3 0.12 -0.00 0.02 -0.04 2.70 2.80 1aozA1 GLN 390 H -0.16 0.15 0.22 -0.55 8.47 8.14 1aozA1 GLN 390 HA -0.21 0.12 0.42 -0.75 4.36 3.94 1aozA1 GLN 390 HB2 -0.13 -0.04 0.09 -0.04 2.15 2.02 1aozA1 GLN 390 HB3 -0.13 -0.02 0.08 -0.04 2.02 1.91 1aozA1 GLN 390 HG2 -0.28 0.12 0.13 -0.04 2.40 2.33 1aozA1 GLN 390 HG3 -0.21 -0.02 0.07 -0.04 2.39 2.19 1aozA1 GLN 390 HE21 -0.23 -0.01 -0.10 -0.04 6.97 6.59 1aozA1 GLN 390 HE22 -0.16 -0.02 -0.00 -0.04 7.69 7.47 1aozA1 ASN 391 H -0.04 -0.04 -0.17 -0.55 8.53 7.74 1aozA1 ASN 391 HA -0.04 0.09 0.47 -0.75 4.76 4.54 1aozA1 ASN 391 HB2 -0.02 -0.05 0.05 -0.04 2.88 2.82 1aozA1 ASN 391 HB3 -0.02 0.09 -0.04 -0.04 2.79 2.78 1aozA1 ASN 391 HD21 -0.02 -0.00 0.02 -0.04 7.03 6.98 1aozA1 ASN 391 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.70 1aozA1 PRO 392 HA -0.10 0.16 0.45 -0.51 4.44 4.45 1aozA1 PRO 392 HB2 -0.05 0.05 0.04 -0.04 2.28 2.28 1aozA1 PRO 392 HB3 -0.05 0.02 0.16 -0.04 2.02 2.11 1aozA1 PRO 392 HG2 -0.02 -0.03 0.13 -0.04 2.03 2.07 1aozA1 PRO 392 HG3 -0.02 -0.01 0.12 -0.04 2.03 2.08 1aozA1 PRO 392 HD2 -0.03 -0.03 0.28 -0.04 3.68 3.86 1aozA1 PRO 392 HD3 -0.03 0.23 0.27 -0.04 3.65 4.08 1aozA1 PRO 393 HA -0.09 0.09 0.50 -0.51 4.44 4.43 1aozA1 PRO 393 HB2 -0.40 0.09 -0.06 -0.04 2.28 1.87 1aozA1 PRO 393 HB3 -0.19 -0.04 0.01 -0.04 2.02 1.76 1aozA1 PRO 393 HG2 -1.57 -0.02 -0.15 -0.04 2.03 0.24 1aozA1 PRO 393 HG3 -0.59 0.01 -0.42 -0.04 2.03 0.98 1aozA1 PRO 393 HD2 -0.27 0.15 0.09 -0.04 3.68 3.61 1aozA1 PRO 393 HD3 -0.16 0.10 0.04 -0.04 3.65 3.59 1aozA1 PRO 394 HA 0.07 -0.04 0.44 -0.51 4.44 4.40 1aozA1 PRO 394 HB2 0.12 0.11 0.16 -0.04 2.28 2.63 1aozA1 PRO 394 HB3 0.06 -0.02 0.17 -0.04 2.02 2.20 1aozA1 PRO 394 HG2 0.12 0.02 0.20 -0.04 2.03 2.33 1aozA1 PRO 394 HG3 0.07 0.14 0.18 -0.04 2.03 2.38 1aozA1 PRO 394 HD2 0.01 0.07 0.22 -0.04 3.68 3.93 1aozA1 PRO 394 HD3 0.01 0.13 0.20 -0.04 3.65 3.95 1aozA1 GLU 395 H 0.14 0.10 0.22 -0.55 8.60 8.51 1aozA1 GLU 395 HA 0.31 0.22 0.85 -0.75 4.29 4.91 1aozA1 GLU 395 HB2 0.15 -0.03 0.12 -0.04 2.09 2.29 1aozA1 GLU 395 HB3 0.17 -0.04 0.26 -0.04 1.99 2.34 1aozA1 GLU 395 HG2 0.36 0.13 -0.13 -0.04 2.34 2.66 1aozA1 GLU 395 HG3 0.14 0.02 0.07 -0.04 2.34 2.53 1aozA1 VAL 396 H 0.15 0.27 -0.03 -0.55 8.24 8.08 1aozA1 VAL 396 HA 0.22 0.10 0.74 -0.75 4.13 4.44 1aozA1 VAL 396 HB -0.02 -0.03 -0.09 -0.04 2.12 1.94 1aozA1 VAL 396 HG13 -0.36 0.01 0.12 -0.04 0.97 0.70 1aozA1 VAL 396 HG23 0.06 0.00 -0.14 -0.04 0.95 0.83 1aozA1 PHE 397 H -0.13 0.12 0.10 -0.55 8.34 7.89 1aozA1 PHE 397 HA 0.01 0.20 0.72 -0.75 4.62 4.80 1aozA1 PHE 397 HB2 -0.07 0.04 0.09 -0.04 3.15 3.16 1aozA1 PHE 397 HB3 -0.02 -0.04 0.02 -0.04 3.06 2.99 1aozA1 PHE 397 HD2 0.05 0.07 -0.21 -0.04 7.28 7.15 1aozA1 PHE 397 HE2 0.14 0.02 -0.15 -0.04 7.38 7.35 1aozA1 PHE 397 HZ 0.10 -0.01 -0.10 -0.04 7.32 7.28 1aozA1 PRO 398 HA -0.02 0.10 0.48 -0.51 4.44 4.49 1aozA1 PRO 398 HB2 0.14 -0.08 -0.03 -0.04 2.28 2.27 1aozA1 PRO 398 HB3 0.06 0.05 0.05 -0.04 2.02 2.14 1aozA1 PRO 398 HG2 0.15 0.05 0.02 -0.04 2.03 2.20 1aozA1 PRO 398 HG3 0.09 0.11 0.01 -0.04 2.03 2.19 1aozA1 PRO 398 HD2 0.26 0.07 0.15 -0.04 3.68 4.12 1aozA1 PRO 398 HD3 0.17 0.16 0.19 -0.04 3.65 4.13 1aozA1 GLU 399 H -0.06 0.17 0.16 -0.55 8.60 8.32 1aozA1 GLU 399 HA -0.06 0.19 0.40 -0.75 4.29 4.06 1aozA1 GLU 399 HB2 -0.06 0.03 0.15 -0.04 2.09 2.16 1aozA1 GLU 399 HB3 -0.14 0.04 0.11 -0.04 1.99 1.96 1aozA1 GLU 399 HG2 -0.05 -0.06 0.09 -0.04 2.34 2.27 1aozA1 GLU 399 HG3 -0.04 0.01 -0.08 -0.04 2.34 2.20 1aozA1 ASP 400 H 0.05 -0.01 -0.43 -0.55 8.40 7.46 1aozA1 ASP 400 HA 0.03 0.21 0.78 -0.75 4.63 4.90 1aozA1 ASP 400 HB2 0.02 0.01 0.11 -0.04 2.71 2.81 1aozA1 ASP 400 HB3 0.02 -0.01 0.01 -0.04 2.70 2.68 1aozA1 TYR 401 H 0.23 0.52 -0.26 -0.55 8.29 8.23 1aozA1 TYR 401 HA 0.07 0.02 0.56 -0.75 4.56 4.46 1aozA1 TYR 401 HB2 0.17 -0.04 0.06 -0.04 3.06 3.22 1aozA1 TYR 401 HB3 0.26 0.04 0.00 -0.04 2.98 3.25 1aozA1 TYR 401 HD2 0.09 -0.07 -0.28 -0.04 7.15 6.85 1aozA1 TYR 401 HE2 0.03 -0.06 -0.09 -0.04 6.85 6.68 1aozA1 ASP 402 H -0.48 0.19 0.13 -0.55 8.40 7.69 1aozA1 ASP 402 HA 0.02 0.10 0.70 -0.75 4.63 4.70 1aozA1 ASP 402 HB2 -0.07 0.08 0.03 -0.04 2.71 2.71 1aozA1 ASP 402 HB3 -0.19 0.05 0.19 -0.04 2.70 2.71 1aozA1 ILE 403 H 0.18 0.24 0.11 -0.55 8.25 8.23 1aozA1 ILE 403 HA 0.35 0.16 0.53 -0.75 4.18 4.46 1aozA1 ILE 403 HB 0.27 0.03 0.23 -0.04 1.89 2.37 1aozA1 ILE 403 HG12 0.21 -0.00 0.05 -0.04 1.49 1.71 1aozA1 ILE 403 HG13 0.19 -0.04 -0.10 -0.04 1.21 1.22 1aozA1 ILE 403 HG23 0.28 0.03 -0.07 -0.04 0.93 1.13 1aozA1 ILE 403 HD13 0.26 -0.01 -0.13 -0.04 0.88 0.96 1aozA1 ASP 404 H 0.07 0.03 -0.34 -0.55 8.40 7.60 1aozA1 ASP 404 HA 0.18 0.19 0.75 -0.75 4.63 5.00 1aozA1 ASP 404 HB2 0.01 -0.01 0.02 -0.04 2.71 2.69 1aozA1 ASP 404 HB3 -0.02 0.00 0.14 -0.04 2.70 2.78 1aozA1 THR 405 H 0.04 0.34 -0.29 -0.55 8.28 7.82 1aozA1 THR 405 HA 0.04 0.12 0.85 -0.75 4.39 4.64 1aozA1 THR 405 HB -0.05 -0.03 0.01 -0.04 4.32 4.21 1aozA1 THR 405 HG23 -0.03 0.04 -0.01 -0.04 1.22 1.19 1aozA1 PRO 406 HA 0.02 0.31 0.40 -0.51 4.44 4.66 1aozA1 PRO 406 HB2 -0.00 -0.07 0.08 -0.04 2.28 2.24 1aozA1 PRO 406 HB3 -0.01 0.09 0.16 -0.04 2.02 2.22 1aozA1 PRO 406 HG2 0.01 -0.07 0.00 -0.04 2.03 1.93 1aozA1 PRO 406 HG3 0.02 0.22 -0.19 -0.04 2.03 2.03 1aozA1 PRO 406 HD2 0.01 0.03 0.20 -0.04 3.68 3.88 1aozA1 PRO 406 HD3 0.04 0.03 0.19 -0.04 3.65 3.87 1aozA1 PRO 407 HA 0.09 0.02 0.59 -0.51 4.44 4.63 1aozA1 PRO 407 HB2 0.01 -0.03 0.00 -0.04 2.28 2.22 1aozA1 PRO 407 HB3 0.10 -0.12 0.13 -0.04 2.02 2.09 1aozA1 PRO 407 HG2 -0.04 0.36 0.15 -0.04 2.03 2.46 1aozA1 PRO 407 HG3 0.11 0.04 0.10 -0.04 2.03 2.23 1aozA1 PRO 407 HD2 -0.03 0.02 0.11 -0.04 3.68 3.74 1aozA1 PRO 407 HD3 0.02 0.35 0.06 -0.04 3.65 4.04 1aozA1 THR 408 H 0.05 0.02 0.20 -0.55 8.28 8.00 1aozA1 THR 408 HA 0.00 0.27 0.81 -0.75 4.39 4.72 1aozA1 THR 408 HB 0.01 0.03 0.08 -0.04 4.32 4.40 1aozA1 THR 408 HG23 -0.02 0.04 -0.01 -0.04 1.22 1.19 1aozA1 ASN 409 H 0.05 -0.02 0.09 -0.55 8.53 8.10 1aozA1 ASN 409 HA 0.03 -0.02 0.29 -0.75 4.76 4.30 1aozA1 ASN 409 HB2 0.00 0.23 -0.14 -0.04 2.88 2.93 1aozA1 ASN 409 HB3 0.00 0.08 0.17 -0.04 2.79 3.00 1aozA1 ASN 409 HD21 -0.03 0.04 -0.14 -0.04 7.03 6.85 1aozA1 ASN 409 HD22 -0.01 0.11 -0.27 -0.04 7.74 7.52 1aozA1 GLU 410 H 0.03 -0.00 -0.57 -0.55 8.60 7.51 1aozA1 GLU 410 HA 0.02 0.11 0.29 -0.75 4.29 3.96 1aozA1 GLU 410 HB2 0.02 0.03 0.03 -0.04 2.09 2.13 1aozA1 GLU 410 HB3 0.04 -0.08 0.01 -0.04 1.99 1.92 1aozA1 GLU 410 HG2 0.02 0.03 -0.17 -0.04 2.34 2.19 1aozA1 GLU 410 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 1aozA1 LYS 411 H 0.04 -0.06 -0.28 -0.55 8.42 7.56 1aozA1 LYS 411 HA 0.03 0.27 0.95 -0.75 4.32 4.81 1aozA1 LYS 411 HB2 0.05 -0.06 -0.01 -0.04 1.87 1.81 1aozA1 LYS 411 HB3 0.04 0.05 0.13 -0.04 1.79 1.97 1aozA1 LYS 411 HG2 0.03 0.08 -0.09 -0.04 1.46 1.44 1aozA1 LYS 411 HG3 0.04 -0.13 -0.34 -0.04 1.46 0.99 1aozA1 LYS 411 HD2 0.05 -0.05 -0.05 -0.04 1.69 1.60 1aozA1 LYS 411 HD3 0.04 0.04 -0.02 -0.04 1.68 1.70 1aozA1 LYS 411 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.94 1aozA1 LYS 411 HE3 0.03 0.03 -0.04 -0.04 2.99 2.97 1aozA1 THR 412 H 0.03 0.27 -0.11 -0.55 8.28 7.92 1aozA1 THR 412 HA 0.03 0.17 0.53 -0.75 4.39 4.37 1aozA1 THR 412 HB 0.02 0.05 0.07 -0.04 4.32 4.41 1aozA1 THR 412 HG23 0.01 -0.01 -0.25 -0.04 1.22 0.93 1aozA1 ARG 413 H 0.03 0.65 0.44 -0.55 8.46 9.02 1aozA1 ARG 413 HA 0.02 0.08 0.86 -0.75 4.34 4.55 1aozA1 ARG 413 HB2 0.03 0.14 0.02 -0.04 1.90 2.05 1aozA1 ARG 413 HB3 0.02 -0.04 0.06 -0.04 1.80 1.80 1aozA1 ARG 413 HG2 0.03 0.21 0.20 -0.04 1.67 2.07 1aozA1 ARG 413 HG3 0.03 0.04 0.10 -0.04 1.67 1.80 1aozA1 ARG 413 HD2 0.02 -0.05 0.02 -0.04 3.22 3.18 1aozA1 ARG 413 HD3 0.03 -0.02 0.01 -0.04 3.22 3.20 1aozA1 ILE 414 H 0.02 0.13 0.23 -0.55 8.25 8.08 1aozA1 ILE 414 HA 0.02 0.22 0.94 -0.75 4.18 4.62 1aozA1 ILE 414 HB 0.01 -0.08 0.17 -0.04 1.89 1.94 1aozA1 ILE 414 HG12 -0.01 0.11 0.00 -0.04 1.49 1.56 1aozA1 ILE 414 HG13 0.01 -0.09 -0.13 -0.04 1.21 0.96 1aozA1 ILE 414 HG23 -0.00 0.03 -0.05 -0.04 0.93 0.87 1aozA1 ILE 414 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 1aozA1 GLY 415 H 0.04 0.79 0.35 -0.55 8.43 9.06 1aozA1 GLY 415 HA2 0.04 0.08 0.60 -0.51 4.01 4.22 1aozA1 GLY 415 HA3 0.05 -0.01 0.29 -0.51 4.01 3.82 1aozA1 ASN 416 H 0.09 0.06 0.14 -0.55 8.53 8.26 1aozA1 ASN 416 HA 0.13 0.14 0.67 -0.75 4.76 4.95 1aozA1 ASN 416 HB2 0.17 0.02 0.25 -0.04 2.88 3.28 1aozA1 ASN 416 HB3 0.08 0.30 -0.05 -0.04 2.79 3.09 1aozA1 ASN 416 HD21 0.09 -0.04 0.04 -0.04 7.03 7.07 1aozA1 ASN 416 HD22 0.05 0.15 -0.00 -0.04 7.74 7.89 1aozA1 GLY 417 H 0.07 0.03 0.14 -0.55 8.43 8.13 1aozA1 GLY 417 HA2 0.25 0.27 0.78 -0.51 4.01 4.80 1aozA1 GLY 417 HA3 0.04 0.11 0.34 -0.51 4.01 4.00 1aozA1 VAL 418 H 0.06 0.29 0.12 -0.55 8.24 8.16 1aozA1 VAL 418 HA -0.08 0.15 0.82 -0.75 4.13 4.25 1aozA1 VAL 418 HB 0.06 -0.02 -0.03 -0.04 2.12 2.09 1aozA1 VAL 418 HG13 -0.12 -0.01 -0.38 -0.04 0.97 0.41 1aozA1 VAL 418 HG23 -0.70 -0.01 -0.30 -0.04 0.95 -0.10 1aozA1 TYR 419 H 0.27 0.59 0.32 -0.55 8.29 8.91 1aozA1 TYR 419 HA -0.11 0.10 0.66 -0.75 4.56 4.46 1aozA1 TYR 419 HB2 -0.06 -0.01 0.15 -0.04 3.06 3.10 1aozA1 TYR 419 HB3 -0.44 -0.01 -0.02 -0.04 2.98 2.47 1aozA1 TYR 419 HD2 0.14 0.05 0.02 -0.04 7.15 7.33 1aozA1 TYR 419 HE2 0.14 0.01 -0.20 -0.04 6.85 6.76 1aozA1 GLN 420 H -0.23 0.21 0.21 -0.55 8.47 8.11 1aozA1 GLN 420 HA -0.26 0.25 1.01 -0.75 4.36 4.60 1aozA1 GLN 420 HB2 -0.08 -0.01 0.10 -0.04 2.15 2.12 1aozA1 GLN 420 HB3 -0.05 -0.03 -0.01 -0.04 2.02 1.89 1aozA1 GLN 420 HG2 -0.03 -0.03 -0.19 -0.04 2.40 2.11 1aozA1 GLN 420 HG3 -0.06 0.05 -0.71 -0.04 2.39 1.63 1aozA1 GLN 420 HE21 0.06 -0.01 -0.03 -0.04 6.97 6.96 1aozA1 GLN 420 HE22 0.04 0.23 -0.02 -0.04 7.69 7.89 1aozA1 PHE 421 H -0.07 0.66 0.44 -0.55 8.34 8.82 1aozA1 PHE 421 HA -0.01 0.20 0.99 -0.75 4.62 5.05 1aozA1 PHE 421 HB2 0.04 -0.03 -0.02 -0.04 3.15 3.10 1aozA1 PHE 421 HB3 -0.04 -0.03 0.11 -0.04 3.06 3.06 1aozA1 PHE 421 HD2 -0.02 0.01 -0.14 -0.04 7.28 7.10 1aozA1 PHE 421 HE2 -0.40 -0.00 -0.16 -0.04 7.38 6.78 1aozA1 PHE 421 HZ -1.44 0.01 -0.17 -0.04 7.32 5.67 1aozA1 LYS 422 H 0.16 0.17 0.17 -0.55 8.42 8.37 1aozA1 LYS 422 HA 0.09 0.07 0.87 -0.75 4.32 4.60 1aozA1 LYS 422 HB2 0.06 -0.01 0.10 -0.04 1.87 1.98 1aozA1 LYS 422 HB3 0.05 0.12 -0.02 -0.04 1.79 1.90 1aozA1 LYS 422 HG2 0.06 0.01 -0.07 -0.04 1.46 1.41 1aozA1 LYS 422 HG3 0.04 0.03 -0.01 -0.04 1.46 1.49 1aozA1 LYS 422 HD2 0.03 0.01 0.01 -0.04 1.69 1.71 1aozA1 LYS 422 HD3 0.03 0.04 0.02 -0.04 1.68 1.73 1aozA1 LYS 422 HE2 0.04 0.03 0.06 -0.04 2.99 3.08 1aozA1 LYS 422 HE3 0.05 -0.07 0.15 -0.04 2.99 3.08 1aozA1 ILE 423 H 0.08 0.08 0.18 -0.55 8.25 8.04 1aozA1 ILE 423 HA 0.11 0.29 0.47 -0.75 4.18 4.30 1aozA1 ILE 423 HB 0.09 -0.09 0.13 -0.04 1.89 1.99 1aozA1 ILE 423 HG12 0.07 0.00 -0.01 -0.04 1.49 1.51 1aozA1 ILE 423 HG13 0.07 0.05 -0.12 -0.04 1.21 1.17 1aozA1 ILE 423 HG23 0.06 -0.00 0.13 -0.04 0.93 1.07 1aozA1 ILE 423 HD13 0.11 0.08 -0.06 -0.04 0.88 0.97 1aozA1 GLY 424 H 0.07 0.61 0.17 -0.55 8.43 8.72 1aozA1 GLY 424 HA2 0.03 -0.01 0.18 -0.51 4.01 3.71 1aozA1 GLY 424 HA3 0.03 0.13 0.59 -0.51 4.01 4.25 1aozA1 GLU 425 H 0.02 0.56 -0.02 -0.55 8.60 8.61 1aozA1 GLU 425 HA -0.03 0.05 0.41 -0.75 4.29 3.96 1aozA1 GLU 425 HB2 -0.04 0.05 0.18 -0.04 2.09 2.24 1aozA1 GLU 425 HB3 -0.13 0.03 -0.16 -0.04 1.99 1.69 1aozA1 GLU 425 HG2 0.00 0.03 0.02 -0.04 2.34 2.36 1aozA1 GLU 425 HG3 0.05 -0.03 0.07 -0.04 2.34 2.39 1aozA1 VAL 426 H -0.07 0.11 0.23 -0.55 8.24 7.96 1aozA1 VAL 426 HA -0.18 0.24 0.93 -0.75 4.13 4.37 1aozA1 VAL 426 HB -0.04 -0.17 0.25 -0.04 2.12 2.12 1aozA1 VAL 426 HG13 -0.04 0.05 -0.08 -0.04 0.97 0.87 1aozA1 VAL 426 HG23 -0.03 0.02 0.03 -0.04 0.95 0.93 1aozA1 VAL 427 H -0.59 0.68 0.36 -0.55 8.24 8.14 1aozA1 VAL 427 HA -0.36 0.17 0.95 -0.75 4.13 4.14 1aozA1 VAL 427 HB -1.63 -0.01 -0.05 -0.04 2.12 0.40 1aozA1 VAL 427 HG13 -0.59 0.02 -0.19 -0.04 0.97 0.17 1aozA1 VAL 427 HG23 -1.16 0.01 -0.22 -0.04 0.95 -0.46 1aozA1 ASP 428 H -0.34 0.61 0.45 -0.55 8.40 8.57 1aozA1 ASP 428 HA -0.25 0.37 1.15 -0.75 4.63 5.15 1aozA1 ASP 428 HB2 -0.61 -0.07 0.25 -0.04 2.71 2.23 1aozA1 ASP 428 HB3 -0.46 -0.02 0.01 -0.04 2.70 2.19 1aozA1 VAL 429 H -0.24 0.64 0.27 -0.55 8.24 8.36 1aozA1 VAL 429 HA -0.29 0.18 0.91 -0.75 4.13 4.18 1aozA1 VAL 429 HB -0.17 -0.03 0.01 -0.04 2.12 1.90 1aozA1 VAL 429 HG13 -0.00 -0.00 -0.28 -0.04 0.97 0.65 1aozA1 VAL 429 HG23 0.02 0.00 -0.29 -0.04 0.95 0.64 1aozA1 ILE 430 H -0.46 0.70 0.30 -0.55 8.25 8.23 1aozA1 ILE 430 HA -0.30 0.19 0.88 -0.75 4.18 4.20 1aozA1 ILE 430 HB -0.46 -0.06 0.14 -0.04 1.89 1.46 1aozA1 ILE 430 HG12 -0.94 0.06 -0.10 -0.04 1.49 0.47 1aozA1 ILE 430 HG13 -1.00 -0.04 -0.12 -0.04 1.21 0.01 1aozA1 ILE 430 HG23 -0.52 -0.00 -0.15 -0.04 0.93 0.21 1aozA1 ILE 430 HD13 -0.71 0.01 -0.20 -0.04 0.88 -0.06 1aozA1 LEU 431 H -0.11 0.70 0.33 -0.55 8.37 8.74 1aozA1 LEU 431 HA -0.25 0.18 0.78 -0.75 4.35 4.31 1aozA1 LEU 431 HB2 -0.18 -0.00 0.16 -0.04 1.64 1.58 1aozA1 LEU 431 HB3 -0.39 0.00 -0.07 -0.04 1.64 1.14 1aozA1 LEU 431 HG -0.30 -0.00 -0.24 -0.04 1.64 1.05 1aozA1 LEU 431 HD13 -0.36 0.00 -0.20 -0.04 0.93 0.33 1aozA1 LEU 431 HD23 -1.20 0.00 -0.17 -0.04 0.89 -0.52 1aozA1 GLN 432 H -0.10 0.74 0.33 -0.55 8.47 8.89 1aozA1 GLN 432 HA 0.18 0.21 1.02 -0.75 4.36 5.02 1aozA1 GLN 432 HB2 0.21 -0.07 -0.14 -0.04 2.15 2.12 1aozA1 GLN 432 HB3 -0.27 -0.09 -0.00 -0.04 2.02 1.62 1aozA1 GLN 432 HG2 0.03 -0.10 -0.10 -0.04 2.40 2.19 1aozA1 GLN 432 HG3 -0.02 0.19 -0.26 -0.04 2.39 2.26 1aozA1 GLN 432 HE21 0.39 0.43 -0.26 -0.04 6.97 7.48 1aozA1 GLN 432 HE22 0.23 0.37 -0.10 -0.04 7.69 8.14 1aozA1 ASN 433 H 0.14 0.80 0.32 -0.55 8.53 9.25 1aozA1 ASN 433 HA 0.08 0.11 0.81 -0.75 4.76 5.00 1aozA1 ASN 433 HB2 0.12 0.05 0.08 -0.04 2.88 3.10 1aozA1 ASN 433 HB3 0.11 -0.21 0.11 -0.04 2.79 2.76 1aozA1 ASN 433 HD21 0.10 0.47 -0.05 -0.04 7.03 7.51 1aozA1 ASN 433 HD22 0.08 0.24 -0.34 -0.04 7.74 7.68 1aozA1 ALA 434 H 0.08 0.30 0.30 -0.55 8.40 8.53 1aozA1 ALA 434 HA 0.18 0.09 0.80 -0.75 4.34 4.67 1aozA1 ALA 434 HB3 0.13 0.02 -0.03 -0.04 1.41 1.49 1aozA1 ASN 435 H 0.20 0.32 0.23 -0.55 8.53 8.74 1aozA1 ASN 435 HA -0.04 0.07 0.61 -0.75 4.76 4.66 1aozA1 ASN 435 HB2 0.31 0.02 -0.10 -0.04 2.88 3.07 1aozA1 ASN 435 HB3 0.13 0.11 -0.34 -0.04 2.79 2.64 1aozA1 ASN 435 HD21 0.07 0.04 0.08 -0.04 7.03 7.19 1aozA1 ASN 435 HD22 0.05 0.53 -0.21 -0.04 7.74 8.07 1aozA1 MET 436 H 0.01 0.58 0.34 -0.55 8.47 8.85 1aozA1 MET 436 HA -0.10 0.02 0.71 -0.75 4.52 4.40 1aozA1 MET 436 HB2 -0.00 0.05 0.08 -0.04 2.15 2.24 1aozA1 MET 436 HB3 -0.13 -0.19 0.21 -0.04 2.03 1.88 1aozA1 MET 436 HG2 -0.07 -0.03 0.05 -0.04 2.63 2.55 1aozA1 MET 436 HG3 0.12 0.09 0.00 -0.04 2.56 2.73 1aozA1 MET 436 HE3 0.10 -0.00 -0.02 -0.04 2.10 2.14 1aozA1 MET 437 H -0.17 0.04 0.13 -0.55 8.47 7.92 1aozA1 MET 437 HA -0.06 0.14 0.40 -0.75 4.52 4.24 1aozA1 MET 437 HB2 -0.12 -0.08 0.05 -0.04 2.15 1.96 1aozA1 MET 437 HB3 -0.07 -0.00 -0.06 -0.04 2.03 1.86 1aozA1 MET 437 HG2 -0.19 -0.01 -0.17 -0.04 2.63 2.21 1aozA1 MET 437 HG3 -0.11 -0.00 -0.11 -0.04 2.56 2.29 1aozA1 MET 437 HE3 -0.04 0.02 0.00 -0.04 2.10 2.04 1aozA1 LYS 438 H -0.05 -0.04 -0.11 -0.55 8.42 7.67 1aozA1 LYS 438 HA -0.01 0.05 0.50 -0.75 4.32 4.10 1aozA1 LYS 438 HB2 -0.03 -0.04 0.05 -0.04 1.87 1.81 1aozA1 LYS 438 HB3 0.00 -0.04 -0.04 -0.04 1.79 1.67 1aozA1 LYS 438 HG2 0.03 0.17 -0.05 -0.04 1.46 1.56 1aozA1 LYS 438 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 1aozA1 LYS 438 HD2 0.01 -0.06 -0.04 -0.04 1.69 1.56 1aozA1 LYS 438 HD3 0.04 0.04 -0.13 -0.04 1.68 1.59 1aozA1 LYS 438 HE2 0.04 0.05 -0.02 -0.04 2.99 3.02 1aozA1 LYS 438 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92 1aozA1 GLU 439 H 0.02 0.06 0.15 -0.55 8.60 8.29 1aozA1 GLU 439 HA 0.05 0.11 0.46 -0.75 4.29 4.15 1aozA1 GLU 439 HB2 0.03 -0.04 0.11 -0.04 2.09 2.16 1aozA1 GLU 439 HB3 0.04 0.00 0.05 -0.04 1.99 2.05 1aozA1 GLU 439 HG2 0.02 0.10 0.07 -0.04 2.34 2.49 1aozA1 GLU 439 HG3 0.01 -0.03 0.11 -0.04 2.34 2.40 1aozA1 ASN 440 H 0.10 0.19 0.18 -0.55 8.53 8.45 1aozA1 ASN 440 HA 0.20 0.05 0.28 -0.75 4.76 4.54 1aozA1 ASN 440 HB2 0.07 -0.04 -0.08 -0.04 2.88 2.79 1aozA1 ASN 440 HB3 0.09 0.12 0.07 -0.04 2.79 3.03 1aozA1 ASN 440 HD21 0.09 -0.03 0.05 -0.04 7.03 7.09 1aozA1 ASN 440 HD22 0.10 0.01 0.09 -0.04 7.74 7.91 1aozA1 LEU 441 H 0.13 0.29 -0.06 -0.55 8.37 8.19 1aozA1 LEU 441 HA 0.13 0.18 0.96 -0.75 4.35 4.87 1aozA1 LEU 441 HB2 0.09 0.09 -0.30 -0.04 1.64 1.48 1aozA1 LEU 441 HB3 0.05 0.01 -0.12 -0.04 1.64 1.54 1aozA1 LEU 441 HG 0.06 -0.04 -0.28 -0.04 1.64 1.34 1aozA1 LEU 441 HD13 0.14 0.00 0.00 -0.04 0.93 1.04 1aozA1 LEU 441 HD23 0.04 -0.03 -0.08 -0.04 0.89 0.78 1aozA1 SER 442 H -0.06 0.37 0.19 -0.55 8.46 8.41 1aozA1 SER 442 HA -0.08 0.12 0.55 -0.75 4.49 4.33 1aozA1 SER 442 HB2 -1.11 0.08 -0.07 -0.04 3.95 2.81 1aozA1 SER 442 HB3 -0.77 -0.10 0.07 -0.04 3.93 3.09 1aozA1 GLU 443 H 0.07 0.18 0.12 -0.55 8.60 8.42 1aozA1 GLU 443 HA 0.00 0.19 0.92 -0.75 4.29 4.65 1aozA1 GLU 443 HB2 -0.02 0.01 0.03 -0.04 2.09 2.07 1aozA1 GLU 443 HB3 -0.03 0.08 0.16 -0.04 1.99 2.16 1aozA1 GLU 443 HG2 0.13 0.06 -0.07 -0.04 2.34 2.42 1aozA1 GLU 443 HG3 0.12 -0.13 -0.22 -0.04 2.34 2.07 1aozA1 THR 444 H -0.02 0.13 0.19 -0.55 8.28 8.03 1aozA1 THR 444 HA -0.14 0.38 0.72 -0.75 4.39 4.59 1aozA1 THR 444 HB -0.20 0.00 0.02 -0.04 4.32 4.10 1aozA1 THR 444 HG23 0.09 -0.01 0.04 -0.04 1.22 1.30 1aozA1 HIS 445 H -0.05 0.35 0.18 -0.55 8.41 8.35 1aozA1 HIS 445 HA -0.03 0.16 0.70 -0.75 4.63 4.70 1aozA1 HIS 445 HB2 0.19 -0.04 0.01 -0.04 3.26 3.38 1aozA1 HIS 445 HB3 -0.04 0.03 -0.06 -0.04 3.20 3.09 1aozA1 HIS 445 HD2 0.08 0.03 -0.20 -0.04 6.97 6.83 1aozA1 HIS 445 HE1 -1.09 -0.06 -0.08 -0.04 7.75 6.47 1aozA1 PRO 446 HA 0.10 0.34 0.84 -0.51 4.44 5.21 1aozA1 PRO 446 HB2 0.11 0.23 -0.06 -0.04 2.28 2.52 1aozA1 PRO 446 HB3 0.08 -0.06 -0.05 -0.04 2.02 1.95 1aozA1 PRO 446 HG2 0.07 -0.12 -0.03 -0.04 2.03 1.92 1aozA1 PRO 446 HG3 0.12 -0.03 -0.06 -0.04 2.03 2.01 1aozA1 PRO 446 HD2 0.00 0.09 0.11 -0.04 3.68 3.84 1aozA1 PRO 446 HD3 0.03 0.11 -0.15 -0.04 3.65 3.59 1aozA1 TRP 447 H 0.32 0.73 0.33 -0.55 7.97 8.81 1aozA1 TRP 447 HA -0.08 0.22 0.88 -0.75 4.62 4.90 1aozA1 TRP 447 HB2 0.00 0.02 -0.04 -0.04 3.23 3.17 1aozA1 TRP 447 HB3 -0.17 0.01 -0.23 -0.04 3.23 2.80 1aozA1 TRP 447 HD1 -0.04 0.07 -0.38 -0.04 7.22 6.83 1aozA1 TRP 447 HE1 -0.16 -0.02 -0.20 -0.04 10.20 9.78 1aozA1 TRP 447 HE3 -1.94 0.02 -0.41 -0.04 7.59 5.21 1aozA1 TRP 447 HZ2 -0.20 -0.01 -0.20 -0.04 7.44 6.98 1aozA1 TRP 447 HZ3 -0.65 0.09 -0.27 -0.04 7.13 6.26 1aozA1 TRP 447 HH2 -0.19 0.01 -0.25 -0.04 7.19 6.72 1aozA1 HIS 448 H -0.02 0.66 0.28 -0.55 8.41 8.78 1aozA1 HIS 448 HA 0.27 0.45 1.04 -0.75 4.63 5.64 1aozA1 HIS 448 HB2 0.11 -0.02 -0.18 -0.04 3.26 3.14 1aozA1 HIS 448 HB3 -0.01 -0.02 -0.03 -0.04 3.20 3.10 1aozA1 HIS 448 HD2 0.15 -0.06 -0.21 -0.04 6.97 6.81 1aozA1 HIS 448 HE1 -0.40 -0.07 -0.03 -0.04 7.75 7.21 1aozA1 LEU 449 H -0.00 0.50 0.24 -0.55 8.37 8.56 1aozA1 LEU 449 HA 0.11 0.11 0.92 -0.75 4.35 4.73 1aozA1 LEU 449 HB2 -0.00 -0.04 -0.04 -0.04 1.64 1.52 1aozA1 LEU 449 HB3 -0.19 0.07 -0.14 -0.04 1.64 1.34 1aozA1 LEU 449 HG -1.07 -0.09 -0.16 -0.04 1.64 0.28 1aozA1 LEU 449 HD13 -1.03 -0.01 -0.28 -0.04 0.93 -0.43 1aozA1 LEU 449 HD23 -0.19 0.09 -0.16 -0.04 0.89 0.59 1aozA1 HIS 450 H 0.10 0.61 0.25 -0.55 8.41 8.83 1aozA1 HIS 450 HA -0.14 0.06 0.65 -0.75 4.63 4.45 1aozA1 HIS 450 HB2 0.23 -0.06 0.19 -0.04 3.26 3.58 1aozA1 HIS 450 HB3 0.31 0.01 0.05 -0.04 3.20 3.53 1aozA1 HIS 450 HD2 -0.13 0.06 -0.29 -0.04 6.97 6.55 1aozA1 HIS 450 HE1 -1.06 -0.02 -0.10 -0.04 7.75 6.53 1aozA1 GLY 451 H -0.21 0.16 0.10 -0.55 8.43 7.93 1aozA1 GLY 451 HA2 -0.77 0.09 0.29 -0.51 4.01 3.11 1aozA1 GLY 451 HA3 -2.02 0.02 0.18 -0.51 4.01 1.68 1aozA1 HIS 452 H -0.30 0.32 -0.40 -0.55 8.41 7.48 1aozA1 HIS 452 HA -0.35 0.09 0.64 -0.75 4.63 4.26 1aozA1 HIS 452 HB2 -0.42 -0.05 -0.34 -0.04 3.26 2.42 1aozA1 HIS 452 HB3 -0.26 0.05 0.01 -0.04 3.20 2.96 1aozA1 HIS 452 HD2 -0.02 0.07 0.03 -0.04 6.97 7.01 1aozA1 HIS 452 HE1 -0.23 -0.06 -0.19 -0.04 7.75 7.23 1aozA1 ASP 453 H -0.20 0.17 0.17 -0.55 8.40 7.99 1aozA1 ASP 453 HA -0.44 0.31 0.84 -0.75 4.63 4.59 1aozA1 ASP 453 HB2 -0.30 -0.10 0.08 -0.04 2.71 2.35 1aozA1 ASP 453 HB3 -0.39 0.05 -0.02 -0.04 2.70 2.31 1aozA1 PHE 454 H -0.79 0.58 0.28 -0.55 8.34 7.86 1aozA1 PHE 454 HA -0.22 0.18 1.01 -0.75 4.62 4.83 1aozA1 PHE 454 HB2 0.01 0.04 0.01 -0.04 3.15 3.17 1aozA1 PHE 454 HB3 -0.18 -0.06 -0.20 -0.04 3.06 2.58 1aozA1 PHE 454 HD2 -0.20 0.02 -0.42 -0.04 7.28 6.64 1aozA1 PHE 454 HE2 -0.00 -0.01 -0.27 -0.04 7.38 7.06 1aozA1 PHE 454 HZ 0.11 -0.03 -0.61 -0.04 7.32 6.75 1aozA1 TRP 455 H 0.43 0.52 0.36 -0.55 7.97 8.74 1aozA1 TRP 455 HA 0.11 0.36 0.75 -0.75 4.62 5.09 1aozA1 TRP 455 HB2 0.06 -0.11 0.15 -0.04 3.23 3.28 1aozA1 TRP 455 HB3 0.05 0.07 -0.09 -0.04 3.23 3.22 1aozA1 TRP 455 HD1 0.05 0.22 -0.21 -0.04 7.22 7.24 1aozA1 TRP 455 HE1 0.03 0.40 -0.16 -0.04 10.20 10.44 1aozA1 TRP 455 HE3 0.05 0.02 -0.11 -0.04 7.59 7.51 1aozA1 TRP 455 HZ2 0.02 -0.02 -0.36 -0.04 7.44 7.05 1aozA1 TRP 455 HZ3 0.02 -0.13 -0.05 -0.04 7.13 6.92 1aozA1 TRP 455 HH2 0.02 -0.05 -0.07 -0.04 7.19 7.04 1aozA1 VAL 456 H 0.26 0.60 0.15 -0.55 8.24 8.69 1aozA1 VAL 456 HA 0.07 0.05 0.81 -0.75 4.13 4.31 1aozA1 VAL 456 HB 0.15 0.06 0.26 -0.04 2.12 2.54 1aozA1 VAL 456 HG13 -0.14 -0.03 -0.05 -0.04 0.97 0.71 1aozA1 VAL 456 HG23 0.29 0.01 -0.09 -0.04 0.95 1.13 1aozA1 LEU 457 H 0.01 0.34 0.31 -0.55 8.37 8.48 1aozA1 LEU 457 HA 0.05 0.21 0.52 -0.75 4.35 4.37 1aozA1 LEU 457 HB2 -0.01 0.05 -0.04 -0.04 1.64 1.59 1aozA1 LEU 457 HB3 0.02 -0.12 -0.04 -0.04 1.64 1.47 1aozA1 LEU 457 HG 0.01 0.01 -0.12 -0.04 1.64 1.50 1aozA1 LEU 457 HD13 0.06 0.05 -0.11 -0.04 0.93 0.90 1aozA1 LEU 457 HD23 -0.03 -0.03 -0.21 -0.04 0.89 0.58 1aozA1 GLY 458 H -0.17 0.30 0.14 -0.55 8.43 8.15 1aozA1 GLY 458 HA2 -0.13 0.12 0.40 -0.51 4.01 3.90 1aozA1 GLY 458 HA3 0.03 0.07 0.45 -0.51 4.01 4.05 1aozA1 TYR 459 H -0.27 0.32 0.25 -0.55 8.29 8.03 1aozA1 TYR 459 HA -0.58 0.27 1.07 -0.75 4.56 4.56 1aozA1 TYR 459 HB2 -0.77 -0.04 0.01 -0.04 3.06 2.22 1aozA1 TYR 459 HB3 -0.17 0.02 0.13 -0.04 2.98 2.91 1aozA1 TYR 459 HD2 -0.22 0.01 0.00 -0.04 7.15 6.90 1aozA1 TYR 459 HE2 0.05 0.09 -0.01 -0.04 6.85 6.94 1aozA1 GLY 460 H -1.22 0.62 0.39 -0.55 8.43 7.67 1aozA1 GLY 460 HA2 -0.33 0.09 0.59 -0.51 4.01 3.85 1aozA1 GLY 460 HA3 -0.88 0.03 0.30 -0.51 4.01 2.95 1aozA1 ASP 461 H 0.05 0.13 0.16 -0.55 8.40 8.19 1aozA1 ASP 461 HA 0.07 0.19 0.79 -0.75 4.63 4.93 1aozA1 ASP 461 HB2 0.09 -0.03 0.07 -0.04 2.71 2.80 1aozA1 ASP 461 HB3 0.09 0.03 0.05 -0.04 2.70 2.82 1aozA1 GLY 462 H 0.20 0.45 0.30 -0.55 8.43 8.84 1aozA1 GLY 462 HA2 0.22 0.04 0.37 -0.51 4.01 4.12 1aozA1 GLY 462 HA3 0.21 -0.04 0.41 -0.51 4.01 4.08 1aozA1 LYS 463 H 0.21 0.06 0.13 -0.55 8.42 8.27 1aozA1 LYS 463 HA 0.34 0.12 0.52 -0.75 4.32 4.54 1aozA1 LYS 463 HB2 0.22 -0.06 0.04 -0.04 1.87 2.03 1aozA1 LYS 463 HB3 0.15 -0.04 0.08 -0.04 1.79 1.94 1aozA1 LYS 463 HG2 0.17 0.12 -0.10 -0.04 1.46 1.61 1aozA1 LYS 463 HG3 0.37 -0.00 -0.02 -0.04 1.46 1.77 1aozA1 LYS 463 HD2 0.26 -0.05 0.01 -0.04 1.69 1.87 1aozA1 LYS 463 HD3 0.14 -0.05 0.00 -0.04 1.68 1.73 1aozA1 LYS 463 HE2 0.06 -0.04 -0.02 -0.04 2.99 2.96 1aozA1 LYS 463 HE3 0.41 -0.02 -0.05 -0.04 2.99 3.29 1aozA1 PHE 464 H 0.25 0.12 0.05 -0.55 8.34 8.21 1aozA1 PHE 464 HA -0.69 0.06 0.36 -0.75 4.62 3.60 1aozA1 PHE 464 HB2 -0.97 0.04 -0.04 -0.04 3.15 2.14 1aozA1 PHE 464 HB3 -0.16 -0.03 -0.01 -0.04 3.06 2.82 1aozA1 PHE 464 HD2 -1.27 -0.00 -0.22 -0.04 7.28 5.75 1aozA1 PHE 464 HE2 -0.28 0.03 -0.25 -0.04 7.38 6.84 1aozA1 PHE 464 HZ -0.19 0.01 -0.21 -0.04 7.32 6.89 1aozA1 SER 465 H -0.88 0.24 0.21 -0.55 8.46 7.49 1aozA1 SER 465 HA -0.37 0.19 0.76 -0.75 4.49 4.31 1aozA1 SER 465 HB2 -0.17 -0.02 0.07 -0.04 3.95 3.79 1aozA1 SER 465 HB3 -0.15 0.21 -0.28 -0.04 3.93 3.68 1aozA1 ALA 466 H -0.28 0.22 0.12 -0.55 8.40 7.92 1aozA1 ALA 466 HA -0.29 0.10 0.32 -0.75 4.34 3.72 1aozA1 ALA 466 HB3 -0.11 0.03 0.09 -0.04 1.41 1.38 1aozA1 GLU 467 H -0.19 0.07 -0.42 -0.55 8.60 7.51 1aozA1 GLU 467 HA -0.07 0.08 0.37 -0.75 4.29 3.91 1aozA1 GLU 467 HB2 -0.07 0.04 -0.02 -0.04 2.09 2.01 1aozA1 GLU 467 HB3 -0.03 0.04 0.06 -0.04 1.99 2.02 1aozA1 GLU 467 HG2 -0.05 0.03 0.01 -0.04 2.34 2.29 1aozA1 GLU 467 HG3 -0.09 -0.13 0.01 -0.04 2.34 2.09 1aozA1 GLU 468 H -0.34 0.57 -0.22 -0.55 8.60 8.06 1aozA1 GLU 468 HA 0.05 0.12 0.38 -0.75 4.29 4.09 1aozA1 GLU 468 HB2 -0.54 0.05 -0.03 -0.04 2.09 1.52 1aozA1 GLU 468 HB3 0.24 0.02 0.05 -0.04 1.99 2.26 1aozA1 GLU 468 HG2 -0.21 -0.10 0.06 -0.04 2.34 2.04 1aozA1 GLU 468 HG3 -0.38 -0.16 0.09 -0.04 2.34 1.84 1aozA1 GLU 469 H -0.11 0.41 -0.38 -0.55 8.60 7.97 1aozA1 GLU 469 HA 0.12 0.04 0.27 -0.75 4.29 3.97 1aozA1 GLU 469 HB2 -0.00 0.01 0.13 -0.04 2.09 2.19 1aozA1 GLU 469 HB3 0.02 -0.02 0.11 -0.04 1.99 2.06 1aozA1 GLU 469 HG2 0.07 -0.02 -0.02 -0.04 2.34 2.33 1aozA1 GLU 469 HG3 0.08 0.05 -0.11 -0.04 2.34 2.32 1aozA1 SER 470 H 0.02 0.15 -0.14 -0.55 8.46 7.96 1aozA1 SER 470 HA 0.04 0.09 0.33 -0.75 4.49 4.21 1aozA1 SER 470 HB2 0.03 0.01 0.08 -0.04 3.95 4.03 1aozA1 SER 470 HB3 0.02 -0.04 0.09 -0.04 3.93 3.96 1aozA1 SER 471 H 0.11 0.39 -0.64 -0.55 8.46 7.78 1aozA1 SER 471 HA 0.09 0.12 0.80 -0.75 4.49 4.74 1aozA1 SER 471 HB2 0.14 -0.04 0.11 -0.04 3.95 4.13 1aozA1 SER 471 HB3 0.14 -0.10 0.01 -0.04 3.93 3.94 1aozA1 LEU 472 H 0.12 0.42 -0.03 -0.55 8.37 8.34 1aozA1 LEU 472 HA 0.12 0.09 0.39 -0.75 4.35 4.19 1aozA1 LEU 472 HB2 0.08 0.05 0.11 -0.04 1.64 1.83 1aozA1 LEU 472 HB3 0.06 0.01 -0.05 -0.04 1.64 1.62 1aozA1 LEU 472 HG 0.18 0.10 0.06 -0.04 1.64 1.93 1aozA1 LEU 472 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.78 1aozA1 LEU 472 HD23 0.25 -0.03 -0.23 -0.04 0.89 0.84 1aozA1 ASN 473 H 0.05 0.66 0.40 -0.55 8.53 9.10 1aozA1 ASN 473 HA 0.03 -0.02 0.76 -0.75 4.76 4.78 1aozA1 ASN 473 HB2 0.04 0.06 0.23 -0.04 2.88 3.16 1aozA1 ASN 473 HB3 0.04 0.19 0.34 -0.04 2.79 3.31 1aozA1 ASN 473 HD21 0.05 -0.05 -0.22 -0.04 7.03 6.77 1aozA1 ASN 473 HD22 0.05 0.15 0.01 -0.04 7.74 7.92 1aozA1 LEU 474 H -0.00 0.12 0.21 -0.55 8.37 8.15 1aozA1 LEU 474 HA -0.08 0.24 0.76 -0.75 4.35 4.51 1aozA1 LEU 474 HB2 -0.03 -0.03 0.05 -0.04 1.64 1.59 1aozA1 LEU 474 HB3 -0.07 0.01 0.07 -0.04 1.64 1.60 1aozA1 LEU 474 HG -0.01 0.00 -0.49 -0.04 1.64 1.11 1aozA1 LEU 474 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1aozA1 LEU 474 HD23 -0.08 0.03 -0.06 -0.04 0.89 0.74 1aozA1 LYS 475 H -0.01 -0.05 0.04 -0.55 8.42 7.85 1aozA1 LYS 475 HA -0.03 0.15 0.61 -0.75 4.32 4.30 1aozA1 LYS 475 HB2 -0.00 -0.03 0.10 -0.04 1.87 1.90 1aozA1 LYS 475 HB3 0.01 -0.08 0.23 -0.04 1.79 1.90 1aozA1 LYS 475 HG2 0.01 0.08 -0.09 -0.04 1.46 1.41 1aozA1 LYS 475 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 1aozA1 LYS 475 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 1aozA1 LYS 475 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1aozA1 LYS 475 HE2 0.01 -0.03 0.00 -0.04 2.99 2.94 1aozA1 LYS 475 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 1aozA1 ASN 476 H 0.02 -0.05 0.05 -0.55 8.53 8.00 1aozA1 ASN 476 HA 0.05 0.25 0.53 -0.75 4.76 4.84 1aozA1 ASN 476 HB2 0.03 -0.10 0.09 -0.04 2.88 2.86 1aozA1 ASN 476 HB3 0.05 0.02 0.09 -0.04 2.79 2.92 1aozA1 ASN 476 HD21 0.04 -0.01 -0.00 -0.04 7.03 7.02 1aozA1 ASN 476 HD22 0.04 -0.01 0.02 -0.04 7.74 7.75 1aozA1 PRO 477 HA 0.12 0.15 0.44 -0.51 4.44 4.64 1aozA1 PRO 477 HB2 0.23 -0.08 -0.17 -0.04 2.28 2.22 1aozA1 PRO 477 HB3 0.09 0.13 0.02 -0.04 2.02 2.22 1aozA1 PRO 477 HG2 0.14 0.02 -0.06 -0.04 2.03 2.09 1aozA1 PRO 477 HG3 -0.06 0.08 -0.06 -0.04 2.03 1.94 1aozA1 PRO 477 HD2 -0.01 0.31 -0.47 -0.04 3.68 3.47 1aozA1 PRO 477 HD3 -0.00 -0.15 -0.56 -0.04 3.65 2.90 1aozA1 PRO 478 HA 0.15 0.05 0.63 -0.51 4.44 4.76 1aozA1 PRO 478 HB2 0.11 0.04 -0.14 -0.04 2.28 2.25 1aozA1 PRO 478 HB3 0.13 -0.02 -0.24 -0.04 2.02 1.85 1aozA1 PRO 478 HG2 0.17 -0.10 0.10 -0.04 2.03 2.16 1aozA1 PRO 478 HG3 0.15 0.17 0.00 -0.04 2.03 2.31 1aozA1 PRO 478 HD2 0.14 0.19 0.35 -0.04 3.68 4.33 1aozA1 PRO 478 HD3 0.12 0.25 0.33 -0.04 3.65 4.31 1aozA1 LEU 479 H 0.05 0.13 0.16 -0.55 8.37 8.16 1aozA1 LEU 479 HA -0.24 0.34 0.82 -0.75 4.35 4.53 1aozA1 LEU 479 HB2 -0.09 -0.07 0.19 -0.04 1.64 1.63 1aozA1 LEU 479 HB3 -0.27 -0.01 -0.02 -0.04 1.64 1.31 1aozA1 LEU 479 HG -0.35 0.08 -0.10 -0.04 1.64 1.23 1aozA1 LEU 479 HD13 0.05 -0.00 0.05 -0.04 0.93 0.99 1aozA1 LEU 479 HD23 -0.85 -0.01 -0.16 -0.04 0.89 -0.17 1aozA1 ARG 480 H -0.36 0.59 0.30 -0.55 8.46 8.44 1aozA1 ARG 480 HA -0.19 0.20 0.77 -0.75 4.34 4.36 1aozA1 ARG 480 HB2 -0.19 0.00 -0.13 -0.04 1.90 1.54 1aozA1 ARG 480 HB3 -0.09 -0.18 0.19 -0.04 1.80 1.68 1aozA1 ARG 480 HG2 0.05 -0.01 -0.62 -0.04 1.67 1.06 1aozA1 ARG 480 HG3 0.15 0.01 -0.09 -0.04 1.67 1.70 1aozA1 ARG 480 HD2 -0.03 0.22 -0.13 -0.04 3.22 3.25 1aozA1 ARG 480 HD3 0.09 -0.02 -0.12 -0.04 3.22 3.13 1aozA1 ASN 481 H -0.18 0.02 0.26 -0.55 8.53 8.09 1aozA1 ASN 481 HA -0.67 0.21 0.87 -0.75 4.76 4.41 1aozA1 ASN 481 HB2 0.01 0.07 0.22 -0.04 2.88 3.14 1aozA1 ASN 481 HB3 -0.12 0.09 0.14 -0.04 2.79 2.85 1aozA1 ASN 481 HD21 0.17 0.00 0.06 -0.04 7.03 7.22 1aozA1 ASN 481 HD22 0.07 0.14 0.07 -0.04 7.74 7.98 1aozA1 THR 482 H 0.03 0.02 0.22 -0.55 8.28 8.00 1aozA1 THR 482 HA 0.37 0.42 1.03 -0.75 4.39 5.46 1aozA1 THR 482 HB 0.13 -0.10 -0.08 -0.04 4.32 4.23 1aozA1 THR 482 HG23 0.15 -0.01 -0.25 -0.04 1.22 1.07 1aozA1 VAL 483 H 0.36 0.61 0.32 -0.55 8.24 8.98 1aozA1 VAL 483 HA 0.27 0.12 0.69 -0.75 4.13 4.45 1aozA1 VAL 483 HB 0.45 0.01 -0.31 -0.04 2.12 2.24 1aozA1 VAL 483 HG13 0.10 0.01 -0.24 -0.04 0.97 0.80 1aozA1 VAL 483 HG23 0.19 0.02 0.03 -0.04 0.95 1.15 1aozA1 VAL 484 H 0.18 0.18 0.13 -0.55 8.24 8.17 1aozA1 VAL 484 HA -0.03 0.27 0.97 -0.75 4.13 4.58 1aozA1 VAL 484 HB -0.47 -0.01 -0.08 -0.04 2.12 1.51 1aozA1 VAL 484 HG13 -0.75 0.03 -0.19 -0.04 0.97 0.02 1aozA1 VAL 484 HG23 -0.52 -0.01 -0.16 -0.04 0.95 0.22 1aozA1 ILE 485 H 0.00 0.40 0.26 -0.55 8.25 8.36 1aozA1 ILE 485 HA 0.09 0.18 0.60 -0.75 4.18 4.30 1aozA1 ILE 485 HB 0.10 0.09 -0.10 -0.04 1.89 1.94 1aozA1 ILE 485 HG12 0.25 0.08 0.01 -0.04 1.49 1.79 1aozA1 ILE 485 HG13 0.21 -0.10 0.07 -0.04 1.21 1.35 1aozA1 ILE 485 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 1aozA1 ILE 485 HD13 0.17 -0.02 -0.17 -0.04 0.88 0.82 1aozA1 PHE 486 H 0.26 0.14 -0.05 -0.55 8.34 8.14 1aozA1 PHE 486 HA -0.04 0.10 0.66 -0.75 4.62 4.59 1aozA1 PHE 486 HB2 0.02 0.02 -0.01 -0.04 3.15 3.14 1aozA1 PHE 486 HB3 -0.06 0.04 0.01 -0.04 3.06 3.00 1aozA1 PHE 486 HD2 0.12 0.02 -0.05 -0.04 7.28 7.33 1aozA1 PHE 486 HE2 0.04 0.00 -0.12 -0.04 7.38 7.26 1aozA1 PHE 486 HZ 0.07 0.05 -0.23 -0.04 7.32 7.18 1aozA1 PRO 487 HA -0.17 -0.00 0.28 -0.51 4.44 4.04 1aozA1 PRO 487 HB2 -0.14 -0.05 0.01 -0.04 2.28 2.05 1aozA1 PRO 487 HB3 -0.16 0.06 0.01 -0.04 2.02 1.90 1aozA1 PRO 487 HG2 -1.42 -0.03 0.06 -0.04 2.03 0.60 1aozA1 PRO 487 HG3 -0.38 0.21 0.00 -0.04 2.03 1.82 1aozA1 PRO 487 HD2 -0.38 0.02 0.13 -0.04 3.68 3.41 1aozA1 PRO 487 HD3 -0.25 0.12 -0.04 -0.04 3.65 3.43 1aozA1 TYR 488 H -0.25 0.13 0.05 -0.55 8.29 7.67 1aozA1 TYR 488 HA 0.11 0.08 0.09 -0.75 4.56 4.09 1aozA1 TYR 488 HB2 0.06 0.06 -0.15 -0.04 3.06 2.99 1aozA1 TYR 488 HB3 0.10 -0.05 0.10 -0.04 2.98 3.09 1aozA1 TYR 488 HD2 0.06 0.05 -0.22 -0.04 7.15 6.99 1aozA1 TYR 488 HE2 0.05 0.04 -0.11 -0.04 6.85 6.80 1aozA1 GLY 489 H 0.15 0.30 -0.20 -0.55 8.43 8.13 1aozA1 GLY 489 HA2 0.19 0.11 1.10 -0.51 4.01 4.90 1aozA1 GLY 489 HA3 0.12 0.01 0.37 -0.51 4.01 4.00 1aozA1 TRP 490 H -0.29 0.55 0.31 -0.55 7.97 8.00 1aozA1 TRP 490 HA 0.06 0.38 1.10 -0.75 4.62 5.42 1aozA1 TRP 490 HB2 0.03 -0.02 0.02 -0.04 3.23 3.22 1aozA1 TRP 490 HB3 0.16 -0.05 -0.00 -0.04 3.23 3.30 1aozA1 TRP 490 HD1 0.21 0.41 -0.50 -0.04 7.22 7.29 1aozA1 TRP 490 HE1 0.18 0.11 -0.33 -0.04 10.20 10.12 1aozA1 TRP 490 HE3 -0.10 0.04 -0.52 -0.04 7.59 6.97 1aozA1 TRP 490 HZ2 0.18 -0.01 -0.13 -0.04 7.44 7.44 1aozA1 TRP 490 HZ3 -0.04 0.02 -0.39 -0.04 7.13 6.68 1aozA1 TRP 490 HH2 0.15 0.09 -0.24 -0.04 7.19 7.14 1aozA1 THR 491 H 0.20 0.45 0.37 -0.55 8.28 8.75 1aozA1 THR 491 HA -0.17 0.27 1.01 -0.75 4.39 4.75 1aozA1 THR 491 HB -0.05 -0.09 0.06 -0.04 4.32 4.20 1aozA1 THR 491 HG23 -0.31 0.00 -0.08 -0.04 1.22 0.79 1aozA1 ALA 492 H -0.06 0.63 0.34 -0.55 8.40 8.76 1aozA1 ALA 492 HA -0.17 0.26 1.17 -0.75 4.34 4.85 1aozA1 ALA 492 HB3 -0.10 -0.02 -0.02 -0.04 1.41 1.22 1aozA1 ILE 493 H -0.22 0.56 0.40 -0.55 8.25 8.44 1aozA1 ILE 493 HA -0.06 0.23 1.10 -0.75 4.18 4.70 1aozA1 ILE 493 HB -0.49 0.06 -0.00 -0.04 1.89 1.42 1aozA1 ILE 493 HG12 -0.31 0.11 0.06 -0.04 1.49 1.30 1aozA1 ILE 493 HG13 -0.28 -0.05 -0.20 -0.04 1.21 0.64 1aozA1 ILE 493 HG23 -0.43 -0.02 -0.30 -0.04 0.93 0.14 1aozA1 ILE 493 HD13 -0.91 -0.01 -0.21 -0.04 0.88 -0.30 1aozA1 ARG 494 H 0.17 0.52 0.39 -0.55 8.46 8.99 1aozA1 ARG 494 HA -0.05 0.32 1.08 -0.75 4.34 4.94 1aozA1 ARG 494 HB2 0.01 -0.03 -0.05 -0.04 1.90 1.79 1aozA1 ARG 494 HB3 0.22 0.00 0.12 -0.04 1.80 2.11 1aozA1 ARG 494 HG2 0.22 -0.05 -0.17 -0.04 1.67 1.63 1aozA1 ARG 494 HG3 -0.01 -0.01 -0.03 -0.04 1.67 1.57 1aozA1 ARG 494 HD2 -0.10 0.03 -0.05 -0.04 3.22 3.06 1aozA1 ARG 494 HD3 -0.06 0.06 -0.12 -0.04 3.22 3.05 1aozA1 PHE 495 H -0.26 0.57 0.38 -0.55 8.34 8.47 1aozA1 PHE 495 HA 0.16 0.13 0.59 -0.75 4.62 4.75 1aozA1 PHE 495 HB2 -0.11 0.10 0.08 -0.04 3.15 3.18 1aozA1 PHE 495 HB3 -0.02 0.04 -0.10 -0.04 3.06 2.94 1aozA1 PHE 495 HD2 -0.31 0.04 -0.44 -0.04 7.28 6.52 1aozA1 PHE 495 HE2 -0.43 -0.03 -0.28 -0.04 7.38 6.60 1aozA1 PHE 495 HZ -0.58 -0.02 -0.22 -0.04 7.32 6.46 1aozA1 VAL 496 H 0.19 0.24 0.18 -0.55 8.24 8.30 1aozA1 VAL 496 HA -0.10 0.25 0.97 -0.75 4.13 4.50 1aozA1 VAL 496 HB 0.12 -0.01 0.13 -0.04 2.12 2.32 1aozA1 VAL 496 HG13 0.04 -0.00 -0.19 -0.04 0.97 0.78 1aozA1 VAL 496 HG23 0.22 0.01 -0.04 -0.04 0.95 1.10 1aozA1 ALA 497 H -0.15 0.72 0.15 -0.55 8.40 8.57 1aozA1 ALA 497 HA 0.26 0.15 0.53 -0.75 4.34 4.52 1aozA1 ALA 497 HB3 -0.02 -0.00 0.07 -0.04 1.41 1.42 1aozA1 ASP 498 H 0.18 0.60 -0.09 -0.55 8.40 8.55 1aozA1 ASP 498 HA 0.10 0.04 0.75 -0.75 4.63 4.76 1aozA1 ASP 498 HB2 0.05 0.00 0.14 -0.04 2.71 2.87 1aozA1 ASP 498 HB3 0.07 -0.06 -0.12 -0.04 2.70 2.55 1aozA1 ASN 499 H 0.22 0.12 -0.38 -0.55 8.53 7.94 1aozA1 ASN 499 HA 0.08 0.22 1.04 -0.75 4.76 5.35 1aozA1 ASN 499 HB2 -0.25 -0.02 -0.16 -0.04 2.88 2.41 1aozA1 ASN 499 HB3 -0.38 0.02 0.08 -0.04 2.79 2.48 1aozA1 ASN 499 HD21 -0.32 0.01 -0.20 -0.04 7.03 6.48 1aozA1 ASN 499 HD22 -0.91 0.37 0.11 -0.04 7.74 7.27 1aozA1 PRO 500 HA 0.21 0.15 0.22 -0.51 4.44 4.52 1aozA1 PRO 500 HB2 0.13 -0.03 0.02 -0.04 2.28 2.36 1aozA1 PRO 500 HB3 0.11 0.13 -0.04 -0.04 2.02 2.17 1aozA1 PRO 500 HG2 0.10 0.05 0.02 -0.04 2.03 2.15 1aozA1 PRO 500 HG3 0.12 -0.04 -0.03 -0.04 2.03 2.04 1aozA1 PRO 500 HD2 0.12 0.08 0.15 -0.04 3.68 3.98 1aozA1 PRO 500 HD3 0.12 0.18 -0.20 -0.04 3.65 3.71 1aozA1 GLY 501 H 0.12 0.43 0.26 -0.55 8.43 8.69 1aozA1 GLY 501 HA2 -0.18 -0.04 0.31 -0.51 4.01 3.59 1aozA1 GLY 501 HA3 -0.48 0.20 0.78 -0.51 4.01 4.00 1aozA1 VAL 502 H -0.75 0.19 0.11 -0.55 8.24 7.23 1aozA1 VAL 502 HA -0.22 0.27 1.02 -0.75 4.13 4.44 1aozA1 VAL 502 HB -0.21 -0.04 0.06 -0.04 2.12 1.89 1aozA1 VAL 502 HG13 -0.17 0.00 -0.18 -0.04 0.97 0.58 1aozA1 VAL 502 HG23 -0.10 -0.02 -0.27 -0.04 0.95 0.52 1aozA1 TRP 503 H 0.14 0.77 0.29 -0.55 7.97 8.63 1aozA1 TRP 503 HA 0.03 0.08 0.92 -0.75 4.62 4.89 1aozA1 TRP 503 HB2 0.21 -0.03 -0.04 -0.04 3.23 3.33 1aozA1 TRP 503 HB3 0.13 0.11 -0.11 -0.04 3.23 3.32 1aozA1 TRP 503 HD1 0.34 -0.06 -0.23 -0.04 7.22 7.23 1aozA1 TRP 503 HE1 0.10 0.42 -0.20 -0.04 10.20 10.48 1aozA1 TRP 503 HE3 0.09 -0.09 -0.19 -0.04 7.59 7.36 1aozA1 TRP 503 HZ2 -0.04 0.14 -0.31 -0.04 7.44 7.19 1aozA1 TRP 503 HZ3 -0.03 -0.07 -0.06 -0.04 7.13 6.93 1aozA1 TRP 503 HH2 -0.08 0.04 -0.09 -0.04 7.19 7.02 1aozA1 ALA 504 H -0.08 0.09 0.18 -0.55 8.40 8.04 1aozA1 ALA 504 HA -0.06 0.21 0.81 -0.75 4.34 4.54 1aozA1 ALA 504 HB3 -0.47 -0.00 0.04 -0.04 1.41 0.94 1aozA1 PHE 505 H -0.01 0.59 0.20 -0.55 8.34 8.56 1aozA1 PHE 505 HA -0.15 0.26 0.84 -0.75 4.62 4.81 1aozA1 PHE 505 HB2 -0.69 0.03 -0.16 -0.04 3.15 2.29 1aozA1 PHE 505 HB3 -0.56 -0.08 0.01 -0.04 3.06 2.39 1aozA1 PHE 505 HD2 -0.18 0.08 -0.32 -0.04 7.28 6.82 1aozA1 PHE 505 HE2 -0.06 -0.00 -0.33 -0.04 7.38 6.94 1aozA1 PHE 505 HZ -0.28 0.00 -0.25 -0.04 7.32 6.75 1aozA1 HIS 506 H -0.31 0.59 0.22 -0.55 8.41 8.37 1aozA1 HIS 506 HA -0.70 0.08 0.95 -0.75 4.63 4.20 1aozA1 HIS 506 HB2 -0.28 0.16 0.13 -0.04 3.26 3.23 1aozA1 HIS 506 HB3 -0.16 -0.03 -0.33 -0.04 3.20 2.64 1aozA1 HIS 506 HD2 -0.12 -0.09 -0.24 -0.04 6.97 6.48 1aozA1 HIS 506 HE1 -0.18 -0.04 -0.20 -0.04 7.75 7.29 1aozA1 CYS 507 H -1.04 0.48 0.23 -0.55 8.50 7.62 1aozA1 CYS 507 HA -1.03 0.27 0.84 -0.75 4.58 3.91 1aozA1 CYS 507 HB2 -1.08 -0.02 0.07 -0.04 2.97 1.90 1aozA1 CYS 507 HB3 -0.50 0.07 0.18 -0.04 2.97 2.67 1aozA1 HIS 508 H -0.06 0.68 0.18 -0.55 8.41 8.67 1aozA1 HIS 508 HA 0.07 0.11 0.43 -0.75 4.63 4.49 1aozA1 HIS 508 HB2 0.03 0.02 -0.13 -0.04 3.26 3.14 1aozA1 HIS 508 HB3 0.03 -0.00 -0.10 -0.04 3.20 3.09 1aozA1 HIS 508 HD2 0.13 0.02 -0.16 -0.04 6.97 6.91 1aozA1 HIS 508 HE1 -0.00 -0.03 -0.03 -0.04 7.75 7.65 1aozA1 ILE 509 H -0.13 0.08 -0.37 -0.55 8.25 7.29 1aozA1 ILE 509 HA -0.10 0.25 0.74 -0.75 4.18 4.32 1aozA1 ILE 509 HB -0.46 -0.06 0.14 -0.04 1.89 1.46 1aozA1 ILE 509 HG12 -0.07 0.09 -0.07 -0.04 1.49 1.40 1aozA1 ILE 509 HG13 -0.07 -0.06 -0.10 -0.04 1.21 0.94 1aozA1 ILE 509 HG23 -0.55 -0.05 0.01 -0.04 0.93 0.30 1aozA1 ILE 509 HD13 -0.12 -0.00 0.02 -0.04 0.88 0.73 1aozA1 GLU 510 H -0.14 0.42 0.18 -0.55 8.60 8.51 1aozA1 GLU 510 HA -0.18 0.06 0.27 -0.75 4.29 3.70 1aozA1 GLU 510 HB2 -0.18 0.09 0.19 -0.04 2.09 2.14 1aozA1 GLU 510 HB3 -0.21 -0.01 0.14 -0.04 1.99 1.87 1aozA1 GLU 510 HG2 -0.18 -0.14 0.06 -0.04 2.34 2.03 1aozA1 GLU 510 HG3 -0.19 -0.03 -0.07 -0.04 2.34 2.01 1aozA1 PRO 511 HA 0.02 0.07 0.50 -0.51 4.44 4.51 1aozA1 PRO 511 HB2 0.51 0.06 0.00 -0.04 2.28 2.80 1aozA1 PRO 511 HB3 -0.13 0.01 0.09 -0.04 2.02 1.95 1aozA1 PRO 511 HG2 0.03 0.04 0.00 -0.04 2.03 2.06 1aozA1 PRO 511 HG3 -0.34 0.01 0.01 -0.04 2.03 1.67 1aozA1 PRO 511 HD2 -0.18 0.29 0.08 -0.04 3.68 3.83 1aozA1 PRO 511 HD3 -0.31 0.06 0.04 -0.04 3.65 3.39 1aozA1 HIS 512 H 0.02 0.27 -0.39 -0.55 8.41 7.77 1aozA1 HIS 512 HA -0.12 0.03 0.27 -0.75 4.63 4.06 1aozA1 HIS 512 HB2 -0.27 0.25 0.16 -0.04 3.26 3.36 1aozA1 HIS 512 HB3 -0.60 -0.02 0.04 -0.04 3.20 2.58 1aozA1 HIS 512 HD2 0.17 -0.09 -0.20 -0.04 6.97 6.80 1aozA1 HIS 512 HE1 -0.17 0.05 -0.01 -0.04 7.75 7.57 1aozA1 LEU 513 H -0.06 0.44 -0.01 -0.55 8.37 8.19 1aozA1 LEU 513 HA -0.10 0.04 0.29 -0.75 4.35 3.83 1aozA1 LEU 513 HB2 -0.17 0.20 0.07 -0.04 1.64 1.69 1aozA1 LEU 513 HB3 -0.14 0.01 0.08 -0.04 1.64 1.55 1aozA1 LEU 513 HG -0.14 -0.03 -0.21 -0.04 1.64 1.21 1aozA1 LEU 513 HD13 -0.21 -0.00 -0.13 -0.04 0.93 0.55 1aozA1 LEU 513 HD23 -0.43 -0.01 -0.09 -0.04 0.89 0.32 1aozA1 HIS 514 H 0.07 0.51 -0.22 -0.55 8.41 8.23 1aozA1 HIS 514 HA -0.04 -0.04 0.35 -0.75 4.63 4.15 1aozA1 HIS 514 HB2 -0.07 -0.07 0.03 -0.04 3.26 3.11 1aozA1 HIS 514 HB3 -0.00 0.15 0.13 -0.04 3.20 3.44 1aozA1 HIS 514 HD2 0.02 0.06 -0.12 -0.04 6.97 6.89 1aozA1 HIS 514 HE1 -0.04 -0.08 -0.01 -0.04 7.75 7.58 1aozA1 MET 515 H 0.15 0.34 -0.31 -0.55 8.47 8.11 1aozA1 MET 515 HA 0.02 0.16 0.72 -0.75 4.52 4.67 1aozA1 MET 515 HB2 0.37 0.02 0.21 -0.04 2.15 2.71 1aozA1 MET 515 HB3 0.29 -0.23 0.31 -0.04 2.03 2.37 1aozA1 MET 515 HG2 0.20 0.17 0.15 -0.04 2.63 3.10 1aozA1 MET 515 HG3 0.27 -0.03 -0.01 -0.04 2.56 2.74 1aozA1 MET 515 HE3 0.24 -0.02 -0.09 -0.04 2.10 2.19 1aozA1 GLY 516 H 0.01 0.48 -0.40 -0.55 8.43 7.97 1aozA1 GLY 516 HA2 0.01 0.21 0.43 -0.51 4.01 4.16 1aozA1 GLY 516 HA3 0.06 0.12 0.86 -0.51 4.01 4.54 1aozA1 MET 517 H 0.03 0.51 -0.08 -0.55 8.47 8.38 1aozA1 MET 517 HA 0.05 0.09 0.38 -0.75 4.52 4.28 1aozA1 MET 517 HB2 -0.11 0.02 -0.00 -0.04 2.15 2.01 1aozA1 MET 517 HB3 -0.25 -0.10 -0.06 -0.04 2.03 1.57 1aozA1 MET 517 HG2 -0.38 -0.07 -0.12 -0.04 2.63 2.01 1aozA1 MET 517 HG3 0.01 0.06 -0.15 -0.04 2.56 2.44 1aozA1 MET 517 HE3 -0.58 0.00 -0.12 -0.04 2.10 1.36 1aozA1 GLY 518 H 0.04 0.69 0.48 -0.55 8.43 9.09 1aozA1 GLY 518 HA2 -0.14 -0.03 0.50 -0.51 4.01 3.84 1aozA1 GLY 518 HA3 -0.06 0.03 0.45 -0.51 4.01 3.92 1aozA1 VAL 519 H 0.09 0.65 0.37 -0.55 8.24 8.81 1aozA1 VAL 519 HA 0.16 0.21 0.82 -0.75 4.13 4.56 1aozA1 VAL 519 HB 0.43 -0.01 0.11 -0.04 2.12 2.61 1aozA1 VAL 519 HG13 0.31 -0.00 -0.14 -0.04 0.97 1.09 1aozA1 VAL 519 HG23 0.08 -0.01 -0.10 -0.04 0.95 0.87 1aozA1 VAL 520 H 0.20 0.25 0.20 -0.55 8.24 8.33 1aozA1 VAL 520 HA -0.01 0.18 0.85 -0.75 4.13 4.39 1aozA1 VAL 520 HB -0.26 0.02 0.09 -0.04 2.12 1.93 1aozA1 VAL 520 HG13 -0.54 -0.00 -0.17 -0.04 0.97 0.22 1aozA1 VAL 520 HG23 -0.08 0.00 -0.20 -0.04 0.95 0.63 1aozA1 PHE 521 H 0.21 0.77 0.28 -0.55 8.34 9.05 1aozA1 PHE 521 HA 0.10 0.23 0.96 -0.75 4.62 5.16 1aozA1 PHE 521 HB2 0.32 0.08 0.05 -0.04 3.15 3.56 1aozA1 PHE 521 HB3 0.55 -0.01 -0.10 -0.04 3.06 3.45 1aozA1 PHE 521 HD2 0.16 0.09 -0.26 -0.04 7.28 7.22 1aozA1 PHE 521 HE2 -0.28 -0.00 -0.19 -0.04 7.38 6.87 1aozA1 PHE 521 HZ 0.06 -0.02 -0.19 -0.04 7.32 7.13 1aozA1 ALA 522 H 0.01 0.66 0.36 -0.55 8.40 8.87 1aozA1 ALA 522 HA 0.12 0.28 1.02 -0.75 4.34 5.00 1aozA1 ALA 522 HB3 -0.01 -0.03 -0.04 -0.04 1.41 1.29 1aozA1 GLU 523 H 0.20 0.61 0.26 -0.55 8.60 9.13 1aozA1 GLU 523 HA 0.19 0.25 0.66 -0.75 4.29 4.62 1aozA1 GLU 523 HB2 0.28 0.01 -0.18 -0.04 2.09 2.16 1aozA1 GLU 523 HB3 0.49 0.04 -0.25 -0.04 1.99 2.23 1aozA1 GLU 523 HG2 0.46 0.08 -0.05 -0.04 2.34 2.79 1aozA1 GLU 523 HG3 0.33 -0.09 -0.47 -0.04 2.34 2.06 1aozA1 GLY 524 H 0.12 0.28 0.16 -0.55 8.43 8.44 1aozA1 GLY 524 HA2 0.08 0.01 0.36 -0.51 4.01 3.95 1aozA1 GLY 524 HA3 0.11 0.09 0.27 -0.51 4.01 3.96 1aozA1 VAL 525 H 0.06 0.12 -0.17 -0.55 8.24 7.71 1aozA1 VAL 525 HA 0.04 0.08 0.23 -0.75 4.13 3.72 1aozA1 VAL 525 HB 0.03 0.03 -0.03 -0.04 2.12 2.11 1aozA1 VAL 525 HG13 0.01 0.00 -0.12 -0.04 0.97 0.82 1aozA1 VAL 525 HG23 0.03 -0.01 -0.12 -0.04 0.95 0.80 1aozA1 GLU 526 H 0.04 -0.03 -0.33 -0.55 8.60 7.73 1aozA1 GLU 526 HA 0.00 0.12 0.31 -0.75 4.29 3.97 1aozA1 GLU 526 HB2 0.03 0.02 -0.12 -0.04 2.09 1.97 1aozA1 GLU 526 HB3 0.01 0.04 0.08 -0.04 1.99 2.08 1aozA1 GLU 526 HG2 0.02 0.02 0.01 -0.04 2.34 2.35 1aozA1 GLU 526 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 1aozA1 LYS 527 H 0.04 0.45 -0.35 -0.55 8.42 8.01 1aozA1 LYS 527 HA 0.03 0.16 0.76 -0.75 4.32 4.52 1aozA1 LYS 527 HB2 0.06 0.11 0.11 -0.04 1.87 2.11 1aozA1 LYS 527 HB3 0.05 -0.03 0.15 -0.04 1.79 1.92 1aozA1 LYS 527 HG2 0.04 0.03 -0.06 -0.04 1.46 1.43 1aozA1 LYS 527 HG3 0.04 -0.14 -0.13 -0.04 1.46 1.19 1aozA1 LYS 527 HD2 0.06 -0.03 0.03 -0.04 1.69 1.72 1aozA1 LYS 527 HD3 0.05 0.02 0.02 -0.04 1.68 1.73 1aozA1 LYS 527 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1aozA1 LYS 527 HE3 0.04 -0.05 -0.01 -0.04 2.99 2.93 1aozA1 VAL 528 H 0.03 0.49 -0.16 -0.55 8.24 8.05 1aozA1 VAL 528 HA 0.08 -0.02 0.43 -0.75 4.13 3.87 1aozA1 VAL 528 HB 0.02 0.11 0.15 -0.04 2.12 2.36 1aozA1 VAL 528 HG13 0.09 0.03 -0.06 -0.04 0.97 0.99 1aozA1 VAL 528 HG23 0.04 -0.03 -0.08 -0.04 0.95 0.84 1aozA1 GLY 529 H 0.11 0.07 0.12 -0.55 8.43 8.18 1aozA1 GLY 529 HA2 0.03 0.15 0.67 -0.51 4.01 4.35 1aozA1 GLY 529 HA3 0.06 -0.05 0.40 -0.51 4.01 3.92 1aozA1 ARG 530 H 0.01 0.06 0.13 -0.55 8.46 8.12 1aozA1 ARG 530 HA 0.00 0.06 0.32 -0.75 4.34 3.97 1aozA1 ARG 530 HB2 -0.02 -0.01 0.11 -0.04 1.90 1.94 1aozA1 ARG 530 HB3 -0.08 -0.02 0.09 -0.04 1.80 1.75 1aozA1 ARG 530 HG2 -0.11 0.06 -0.26 -0.04 1.67 1.31 1aozA1 ARG 530 HG3 -0.02 0.02 0.03 -0.04 1.67 1.66 1aozA1 ARG 530 HD2 -0.04 -0.00 -0.00 -0.04 3.22 3.14 1aozA1 ARG 530 HD3 -0.10 -0.03 -0.05 -0.04 3.22 3.01 1aozA1 ILE 531 H 0.00 0.17 0.17 -0.55 8.25 8.04 1aozA1 ILE 531 HA -0.25 0.17 0.80 -0.75 4.18 4.14 1aozA1 ILE 531 HB 0.08 -0.04 0.04 -0.04 1.89 1.93 1aozA1 ILE 531 HG12 0.17 -0.03 -0.05 -0.04 1.49 1.53 1aozA1 ILE 531 HG13 0.09 0.16 -0.17 -0.04 1.21 1.24 1aozA1 ILE 531 HG23 0.12 0.02 -0.08 -0.04 0.93 0.95 1aozA1 ILE 531 HD13 0.14 -0.01 -0.09 -0.04 0.88 0.88 1aozA1 PRO 532 HA -0.23 0.02 0.52 -0.51 4.44 4.24 1aozA1 PRO 532 HB2 -0.07 -0.07 0.12 -0.04 2.28 2.22 1aozA1 PRO 532 HB3 -0.31 0.01 0.13 -0.04 2.02 1.81 1aozA1 PRO 532 HG2 -1.17 0.11 0.11 -0.04 2.03 1.04 1aozA1 PRO 532 HG3 -0.88 0.07 0.08 -0.04 2.03 1.26 1aozA1 PRO 532 HD2 -0.49 0.10 0.22 -0.04 3.68 3.48 1aozA1 PRO 532 HD3 -1.34 0.29 0.17 -0.04 3.65 2.73 1aozA1 THR 533 H -0.08 0.17 0.21 -0.55 8.28 8.03 1aozA1 THR 533 HA -0.01 0.11 0.37 -0.75 4.39 4.10 1aozA1 THR 533 HB -0.02 -0.03 0.16 -0.04 4.32 4.39 1aozA1 THR 533 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.17 1aozA1 LYS 534 H 0.07 0.07 -0.21 -0.55 8.42 7.79 1aozA1 LYS 534 HA 0.07 0.09 0.34 -0.75 4.32 4.07 1aozA1 LYS 534 HB2 0.27 -0.05 0.10 -0.04 1.87 2.14 1aozA1 LYS 534 HB3 0.34 0.07 -0.07 -0.04 1.79 2.09 1aozA1 LYS 534 HG2 0.11 0.03 0.04 -0.04 1.46 1.59 1aozA1 LYS 534 HG3 0.08 -0.03 0.03 -0.04 1.46 1.50 1aozA1 LYS 534 HD2 0.12 -0.04 0.07 -0.04 1.69 1.80 1aozA1 LYS 534 HD3 0.27 -0.00 -0.07 -0.04 1.68 1.84 1aozA1 LYS 534 HE2 0.08 0.19 0.11 -0.04 2.99 3.34 1aozA1 LYS 534 HE3 0.08 -0.08 0.01 -0.04 2.99 2.97 1aozA1 ALA 535 H 0.21 0.32 -0.23 -0.55 8.40 8.15 1aozA1 ALA 535 HA 0.02 0.10 0.57 -0.75 4.34 4.27 1aozA1 ALA 535 HB3 0.22 0.05 0.15 -0.04 1.41 1.79 1aozA1 LEU 536 H 0.05 0.39 -0.38 -0.55 8.37 7.88 1aozA1 LEU 536 HA 0.03 0.07 0.79 -0.75 4.35 4.48 1aozA1 LEU 536 HB2 0.00 0.12 0.06 -0.04 1.64 1.77 1aozA1 LEU 536 HB3 -0.03 -0.05 -0.10 -0.04 1.64 1.42 1aozA1 LEU 536 HG -0.04 0.00 -0.05 -0.04 1.64 1.52 1aozA1 LEU 536 HD13 0.13 -0.02 -0.11 -0.04 0.93 0.89 1aozA1 LEU 536 HD23 0.05 0.01 -0.17 -0.04 0.89 0.75 1aozA1 ALA 537 H 0.02 0.32 -0.04 -0.55 8.40 8.16 1aozA1 ALA 537 HA -0.01 0.04 0.40 -0.75 4.34 4.02 1aozA1 ALA 537 HB3 0.01 0.01 0.14 -0.04 1.41 1.52 1aozA1 CYS 538 H -0.01 0.71 0.16 -0.55 8.50 8.81 1aozA1 CYS 538 HA -0.01 0.09 0.30 -0.75 4.58 4.20 1aozA1 CYS 538 HB2 -0.01 -0.08 0.23 -0.04 2.97 3.06 1aozA1 CYS 538 HB3 -0.01 0.13 0.07 -0.04 2.97 3.12 1aozA1 GLY 539 H -0.01 0.14 0.12 -0.55 8.43 8.13 1aozA1 GLY 539 HA2 -0.01 0.07 0.28 -0.51 4.01 3.84 1aozA1 GLY 539 HA3 -0.02 0.05 0.16 -0.51 4.01 3.69 1aozA1 GLY 540 H 0.00 0.13 0.18 -0.55 8.43 8.20 1aozA1 GLY 540 HA2 -0.00 0.11 0.45 -0.51 4.01 4.06 1aozA1 GLY 540 HA3 0.02 0.07 0.33 -0.51 4.01 3.91 1aozA1 THR 541 H 0.00 0.11 0.03 -0.55 8.28 7.88 1aozA1 THR 541 HA -0.03 0.06 0.49 -0.75 4.39 4.15 1aozA1 THR 541 HB -0.03 0.10 0.09 -0.04 4.32 4.44 1aozA1 THR 541 HG23 0.06 -0.01 -0.06 -0.04 1.22 1.17 1aozA1 ALA 542 H -0.02 0.54 -0.00 -0.55 8.40 8.37 1aozA1 ALA 542 HA -0.05 0.01 0.38 -0.75 4.34 3.93 1aozA1 ALA 542 HB3 -0.02 -0.01 -0.05 -0.04 1.41 1.29 1aozA1 LYS 543 H -0.02 0.24 -0.35 -0.55 8.42 7.73 1aozA1 LYS 543 HA -0.02 0.03 0.36 -0.75 4.32 3.93 1aozA1 LYS 543 HB2 -0.02 0.02 0.09 -0.04 1.87 1.92 1aozA1 LYS 543 HB3 -0.02 0.09 0.17 -0.04 1.79 2.00 1aozA1 LYS 543 HG2 -0.02 -0.04 -0.07 -0.04 1.46 1.28 1aozA1 LYS 543 HG3 -0.02 0.05 -0.11 -0.04 1.46 1.34 1aozA1 LYS 543 HD2 -0.02 -0.00 -0.01 -0.04 1.69 1.62 1aozA1 LYS 543 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.54 1aozA1 LYS 543 HE2 -0.02 0.04 -0.00 -0.04 2.99 2.97 1aozA1 LYS 543 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1aozA1 SER 544 H -0.04 0.46 -0.08 -0.55 8.46 8.26 1aozA1 SER 544 HA -0.03 0.06 0.49 -0.75 4.49 4.26 1aozA1 SER 544 HB2 -0.03 -0.02 -0.03 -0.04 3.95 3.83 1aozA1 SER 544 HB3 -0.01 -0.08 0.07 -0.04 3.93 3.87 1aozA1 LEU 545 H -0.09 0.50 -0.13 -0.55 8.37 8.11 1aozA1 LEU 545 HA -0.10 0.06 0.47 -0.75 4.35 4.03 1aozA1 LEU 545 HB2 -0.14 0.23 0.09 -0.04 1.64 1.78 1aozA1 LEU 545 HB3 -0.12 -0.09 -0.05 -0.04 1.64 1.33 1aozA1 LEU 545 HG -0.31 -0.05 0.01 -0.04 1.64 1.24 1aozA1 LEU 545 HD13 -0.47 0.02 -0.08 -0.04 0.93 0.35 1aozA1 LEU 545 HD23 -0.45 -0.01 -0.05 -0.04 0.89 0.33 1aozA1 ILE 546 H -0.05 0.63 -0.19 -0.55 8.25 8.09 1aozA1 ILE 546 HA -0.03 -0.04 0.59 -0.75 4.18 3.95 1aozA1 ILE 546 HB -0.03 0.20 0.12 -0.04 1.89 2.15 1aozA1 ILE 546 HG12 -0.02 -0.05 -0.02 -0.04 1.49 1.35 1aozA1 ILE 546 HG13 -0.04 -0.04 -0.02 -0.04 1.21 1.07 1aozA1 ILE 546 HG23 -0.02 -0.04 -0.25 -0.04 0.93 0.59 1aozA1 ILE 546 HD13 -0.02 -0.03 -0.07 -0.04 0.88 0.73 1aozA1 ASN 547 H -0.02 0.13 0.14 -0.55 8.53 8.23 1aozA1 ASN 547 HA -0.02 0.10 0.57 -0.75 4.76 4.66 1aozA1 ASN 547 HB2 -0.02 0.08 0.09 -0.04 2.88 2.99 1aozA1 ASN 547 HB3 -0.02 -0.06 0.20 -0.04 2.79 2.88 1aozA1 ASN 547 HD21 -0.01 -0.05 -0.04 -0.04 7.03 6.89 1aozA1 ASN 547 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 1aozA1 ASN 548 H -0.02 0.27 -0.05 -0.55 8.53 8.20 1aozA1 ASN 548 HA -0.01 0.09 0.69 -0.75 4.76 4.77 1aozA1 ASN 548 HB2 -0.01 0.00 -0.37 -0.04 2.88 2.45 1aozA1 ASN 548 HB3 -0.01 0.05 0.09 -0.04 2.79 2.88 1aozA1 ASN 548 HD21 -0.01 -0.06 -0.01 -0.04 7.03 6.92 1aozA1 ASN 548 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.70 1aozA1 PRO 549 HA -0.01 0.13 0.58 -0.51 4.44 4.63 1aozA1 PRO 549 HB2 -0.01 -0.06 0.00 -0.04 2.28 2.18 1aozA1 PRO 549 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 1aozA1 PRO 549 HG2 -0.01 -0.04 -0.11 -0.04 2.03 1.83 1aozA1 PRO 549 HG3 -0.01 0.04 -0.02 -0.04 2.03 2.00 1aozA1 PRO 549 HD2 -0.01 0.14 0.03 -0.04 3.68 3.80 1aozA1 PRO 549 HD3 -0.01 0.10 -0.15 -0.04 3.65 3.55 1aozA1 LYS 550 H -0.01 0.28 0.07 -0.55 8.42 8.21 1aozA1 LYS 550 HA -0.01 0.09 0.69 -0.75 4.32 4.34 1aozA1 LYS 550 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.88 1aozA1 LYS 550 HB3 -0.01 0.14 -0.10 -0.04 1.79 1.78 1aozA1 LYS 550 HG2 -0.01 -0.06 0.15 -0.04 1.46 1.49 1aozA1 LYS 550 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 1aozA1 LYS 550 HD2 -0.01 0.11 -0.07 -0.04 1.69 1.68 1aozA1 LYS 550 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.63 1aozA1 LYS 550 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1aozA1 LYS 550 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1aozA1 ASN 551 H -0.00 0.14 0.04 -0.55 8.53 8.16 1aozA1 ASN 551 HA -0.00 0.08 0.27 -0.75 4.76 4.36 1aozA1 ASN 551 HB2 -0.00 -0.06 -0.26 -0.04 2.88 2.52 1aozA1 ASN 551 HB3 -0.00 0.19 -0.17 -0.04 2.79 2.77 1aozA1 ASN 551 HD21 -0.00 -0.03 0.02 -0.04 7.03 6.98 1aozA1 ASN 551 HD22 -0.00 0.02 -0.02 -0.04 7.74 7.70 1aozA1 PRO 552 HA -0.00 0.14 -0.16 -0.51 4.44 3.91 1aozA1 PRO 552 HB2 -0.00 -0.04 -0.11 -0.04 2.28 2.09 1aozA1 PRO 552 HB3 -0.00 0.05 -0.03 -0.04 2.02 2.00 1aozA1 PRO 552 HG2 -0.00 0.04 0.01 -0.04 2.03 2.03 1aozA1 PRO 552 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 1aozA1 PRO 552 HD2 -0.01 0.25 -0.12 -0.04 3.68 3.77 1aozA1 PRO 552 HD3 -0.00 0.13 -0.26 -0.04 3.65 3.48