============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. TYR 3 0.840 -22.322 33.623 11.346 -99.200 -91.000 HIS 24 0.900 -26.308 32.137 19.083 -99.200 -91.000 PHE 35 1.000 -19.976 20.599 1.045 -99.200 -91.000 HIS 37 0.900 -15.733 16.684 2.233 -99.200 -91.000 PHE 39 1.000 -8.785 14.924 10.303 -99.200 -91.000 PHE 47 1.000 -25.837 14.151 4.708 -99.200 -91.000 TYR 78 0.840 -10.424 10.818 14.965 -99.200 -91.000 TYR 98 0.840 -16.346 2.137 11.056 -99.200 -91.000 PHE 102 1.000 -26.862 1.429 21.857 -99.200 -91.000 PHE 104 1.000 -29.535 -4.917 23.377 -99.200 -91.000 TYR 112 0.840 -28.480 -24.226 23.492 -99.200 -91.000 TYR 120 0.840 -28.044 -16.999 15.679 -99.200 -91.000 PHE 123 1.000 -35.273 -9.938 19.117 -99.200 -91.000 HIS 127 0.900 -34.369 -4.185 10.509 -99.200 -91.000 PHE 133 1.000 -23.169 -19.775 17.159 -99.200 -91.000 PHE 150 1.000 -33.341 -18.193 7.137 -99.200 -91.000 PHE 151 1.000 -31.563 -13.408 13.159 -99.200 -91.000 TRP 152 1.040 -28.759 -19.520 7.438 -99.200 -91.000 TRP6 152 1.020 -28.855 -21.498 6.154 -99.200 -91.000 TYR 154 0.840 -22.266 -23.859 15.763 -99.200 -91.000 TRP 165 1.040 -19.488 -24.012 22.960 -99.200 -91.000 TRP6 165 1.020 -19.109 -24.360 20.644 -99.200 -91.000 TYR 171 0.840 -24.477 -2.633 13.327 -99.200 -91.000 HIS 173 0.900 -14.804 -2.746 7.997 -99.200 -91.000 TYR 178 0.840 -25.748 -8.515 23.829 -99.200 -91.000 TYR 181 0.840 -20.633 -14.538 27.784 -99.200 -91.000 PHE 182 1.000 -23.851 -21.647 22.815 -99.200 -91.000 TYR 187 0.840 -28.750 -29.808 29.876 -99.200 -91.000 PHE 192 1.000 -35.187 -31.421 43.339 -99.200 -91.000 PHE 202 1.000 -26.627 -6.310 55.172 -99.200 -91.000 PHE 203 1.000 -21.362 -13.423 57.828 -99.200 -91.000 TYR 204 0.840 -23.725 -5.522 59.588 -99.200 -91.000 PHE 211 1.000 -26.017 -15.404 54.934 -99.200 -91.000 HIS 212 0.900 -29.769 -18.300 60.571 -99.200 -91.000 TYR 219 0.840 -41.142 -33.430 43.297 -99.200 -91.000 TYR 221 0.840 -44.962 -32.453 39.916 -99.200 -91.000 PHE 230 1.000 -25.765 -34.456 52.139 -99.200 -91.000 PHE 233 1.000 -23.576 -21.575 55.027 -99.200 -91.000 PHE 267 1.000 -16.797 -15.366 58.044 -99.200 -91.000 PHE 271 1.000 -12.379 -17.511 55.188 -99.200 -91.000 HIS 280 0.900 -11.911 -10.778 48.945 -99.200 -91.000 TYR 283 0.840 -18.577 -20.372 48.306 -99.200 -91.000 HIS 305 0.900 -21.063 -7.690 47.243 -99.200 -91.000 TYR 311 0.840 -28.919 1.174 54.001 -99.200 -91.000 HIS 314 0.900 -22.363 3.796 44.777 -99.200 -91.000 PHE 315 1.000 -21.055 11.977 47.290 -99.200 -91.000 TYR 321 0.840 -16.460 20.104 36.908 -99.200 -91.000 PHE 322 1.000 -18.611 25.397 43.818 -99.200 -91.000 TYR 328 0.840 -23.563 20.511 44.104 -99.200 -91.000 TYR 333 0.840 -27.717 4.905 42.734 -99.200 -91.000 HIS 344 0.900 -39.415 3.869 51.221 -99.200 -91.000 PHE 352 1.000 -22.542 22.380 52.575 -99.200 -91.000 HIS 353 0.900 -26.171 22.765 60.312 -99.200 -91.000 HIS 385 0.900 -32.608 2.262 58.728 -99.200 -91.000 TYR 403 0.840 -19.273 27.336 33.830 -99.200 -91.000 TYR 412 0.840 -20.733 31.630 37.838 -99.200 -91.000 HIS 414 0.900 -28.198 24.930 38.824 -99.200 -91.000 PHE 432 1.000 -33.835 26.991 30.028 -99.200 -91.000 TYR 446 0.840 -31.371 33.506 21.346 -99.200 -91.000 PHE 447 1.000 -31.880 31.204 29.448 -99.200 -91.000 TYR 449 0.840 -35.091 23.324 24.774 -99.200 -91.000 PHE 458 1.000 -36.325 13.026 21.343 -99.200 -91.000 HIS 477 0.900 -45.896 14.897 27.396 -99.200 -91.000 PHE 486 1.000 -34.441 14.079 29.824 -99.200 -91.000 PHE 488 1.000 -33.077 21.341 29.228 -99.200 -91.000 TYR 491 0.840 -25.388 27.787 23.263 -99.200 -91.000 TYR 492 0.840 -26.126 33.135 29.791 -99.200 -91.000 TRP 505 1.040 -27.851 10.775 33.378 -99.200 -91.000 TRP6 505 1.020 -28.639 9.586 35.273 -99.200 -91.000 TYR 553 0.840 -35.575 -20.156 32.210 -99.200 -91.000 TYR 559 0.840 -24.422 -17.917 30.537 -99.200 -91.000 TRP 567 1.040 -34.496 -0.089 29.216 -99.200 -91.000 TRP6 567 1.020 -34.519 1.002 27.119 -99.200 -91.000 PHE 575 1.000 -21.308 7.637 21.613 -99.200 -91.000 PHE 589 1.000 -21.668 23.224 24.616 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hrzA1 ALA 1 HA -0.07 -0.07 0.20 -0.75 4.34 3.64 3hrzA1 ALA 1 HB3 -0.04 -0.03 0.04 -0.04 1.41 1.34 3hrzA1 LEU 2 H -0.21 0.62 0.17 -0.55 8.37 8.40 3hrzA1 LEU 2 HA -0.09 0.17 1.05 -0.75 4.35 4.72 3hrzA1 LEU 2 HB2 -0.02 0.07 -0.01 -0.04 1.64 1.63 3hrzA1 LEU 2 HB3 0.07 -0.09 0.13 -0.04 1.64 1.72 3hrzA1 LEU 2 HG 0.15 -0.01 -0.39 -0.04 1.64 1.35 3hrzA1 LEU 2 HD13 0.00 0.03 -0.08 -0.04 0.93 0.84 3hrzA1 LEU 2 HD23 -0.08 -0.05 -0.32 -0.04 0.89 0.41 3hrzA1 TYR 3 H 0.04 0.14 0.12 -0.55 8.29 8.05 3hrzA1 TYR 3 HA 0.05 0.39 1.14 -0.75 4.56 5.39 3hrzA1 TYR 3 HB2 0.02 -0.10 0.07 -0.04 3.06 3.02 3hrzA1 TYR 3 HB3 0.02 0.05 -0.00 -0.04 2.98 3.00 3hrzA1 TYR 3 HD2 0.01 -0.01 -0.04 -0.04 7.15 7.07 3hrzA1 TYR 3 HE2 0.01 -0.00 -0.10 -0.04 6.85 6.72 3hrzA1 THR 4 H 0.14 0.65 0.35 -0.55 8.28 8.87 3hrzA1 THR 4 HA 0.05 0.22 1.19 -0.75 4.39 5.09 3hrzA1 THR 4 HB 0.00 0.05 -0.07 -0.04 4.32 4.26 3hrzA1 THR 4 HG23 0.11 -0.02 -0.33 -0.04 1.22 0.93 3hrzA1 LEU 5 H -0.01 0.76 0.36 -0.55 8.37 8.93 3hrzA1 LEU 5 HA 0.02 0.31 1.03 -0.75 4.35 4.96 3hrzA1 LEU 5 HB2 0.02 -0.02 -0.12 -0.04 1.64 1.47 3hrzA1 LEU 5 HB3 -0.00 -0.05 0.03 -0.04 1.64 1.58 3hrzA1 LEU 5 HG -0.01 -0.01 -0.45 -0.04 1.64 1.12 3hrzA1 LEU 5 HD13 0.01 0.03 -0.21 -0.04 0.93 0.72 3hrzA1 LEU 5 HD23 0.01 -0.02 -0.31 -0.04 0.89 0.53 3hrzA1 ILE 6 H 0.02 0.75 0.29 -0.55 8.25 8.76 3hrzA1 ILE 6 HA -0.04 0.36 1.11 -0.75 4.18 4.85 3hrzA1 ILE 6 HB 0.08 -0.03 0.07 -0.04 1.89 1.97 3hrzA1 ILE 6 HG12 -0.23 0.02 -0.09 -0.04 1.49 1.15 3hrzA1 ILE 6 HG13 -0.07 -0.11 -0.50 -0.04 1.21 0.49 3hrzA1 ILE 6 HG23 0.14 0.02 -0.20 -0.04 0.93 0.84 3hrzA1 ILE 6 HD13 0.19 -0.02 -0.20 -0.04 0.88 0.81 3hrzA1 THR 7 H 0.00 0.43 0.18 -0.55 8.28 8.35 3hrzA1 THR 7 HA 0.02 0.20 0.89 -0.75 4.39 4.74 3hrzA1 THR 7 HB -0.01 0.09 0.05 -0.04 4.32 4.41 3hrzA1 THR 7 HG23 -0.01 -0.04 -0.28 -0.04 1.22 0.85 3hrzA1 PRO 8 HA 0.07 0.17 0.69 -0.51 4.44 4.87 3hrzA1 PRO 8 HB2 -0.04 0.08 -0.10 -0.04 2.28 2.18 3hrzA1 PRO 8 HB3 0.07 0.28 0.25 -0.04 2.02 2.58 3hrzA1 PRO 8 HG2 0.02 0.01 0.13 -0.04 2.03 2.15 3hrzA1 PRO 8 HG3 0.06 -0.08 0.19 -0.04 2.03 2.16 3hrzA1 PRO 8 HD2 -0.01 0.04 0.17 -0.04 3.68 3.84 3hrzA1 PRO 8 HD3 0.03 0.24 0.23 -0.04 3.65 4.10 3hrzA1 ALA 9 H 0.03 0.85 0.17 -0.55 8.40 8.90 3hrzA1 ALA 9 HA -0.03 -0.01 0.31 -0.75 4.34 3.85 3hrzA1 ALA 9 HB3 0.01 -0.00 -0.26 -0.04 1.41 1.12 3hrzA1 VAL 10 H -0.26 0.20 -0.26 -0.55 8.24 7.37 3hrzA1 VAL 10 HA -0.29 0.25 0.67 -0.75 4.13 4.01 3hrzA1 VAL 10 HB -1.91 -0.00 0.01 -0.04 2.12 0.19 3hrzA1 VAL 10 HG13 -0.46 -0.01 -0.34 -0.04 0.97 0.11 3hrzA1 VAL 10 HG23 -0.43 -0.01 -0.22 -0.04 0.95 0.24 3hrzA1 LEU 11 H -0.20 0.59 0.11 -0.55 8.37 8.33 3hrzA1 LEU 11 HA -0.10 0.17 0.89 -0.75 4.35 4.55 3hrzA1 LEU 11 HB2 -0.12 -0.02 -0.01 -0.04 1.64 1.45 3hrzA1 LEU 11 HB3 -0.11 0.03 -0.10 -0.04 1.64 1.42 3hrzA1 LEU 11 HG -0.09 0.06 -0.30 -0.04 1.64 1.27 3hrzA1 LEU 11 HD13 -0.06 -0.02 -0.16 -0.04 0.93 0.64 3hrzA1 LEU 11 HD23 -0.06 0.01 -0.06 -0.04 0.89 0.74 3hrzA1 ARG 12 H -0.06 0.19 0.09 -0.55 8.46 8.13 3hrzA1 ARG 12 HA -0.13 0.15 0.76 -0.75 4.34 4.37 3hrzA1 ARG 12 HB2 -0.05 -0.03 -0.00 -0.04 1.90 1.78 3hrzA1 ARG 12 HB3 -0.12 0.09 -0.14 -0.04 1.80 1.60 3hrzA1 ARG 12 HG2 0.01 -0.06 -0.14 -0.04 1.67 1.44 3hrzA1 ARG 12 HG3 0.10 -0.04 -0.12 -0.04 1.67 1.57 3hrzA1 ARG 12 HD2 -0.03 -0.00 -0.08 -0.04 3.22 3.07 3hrzA1 ARG 12 HD3 -0.15 0.27 -0.09 -0.04 3.22 3.21 3hrzA1 THR 13 H -0.20 0.38 0.15 -0.55 8.28 8.06 3hrzA1 THR 13 HA -0.14 0.08 0.58 -0.75 4.39 4.16 3hrzA1 THR 13 HB -0.08 -0.17 0.13 -0.04 4.32 4.17 3hrzA1 THR 13 HG23 -0.35 0.05 -0.07 -0.04 1.22 0.81 3hrzA1 ASP 14 H -0.07 0.58 0.24 -0.55 8.40 8.61 3hrzA1 ASP 14 HA -0.03 -0.07 0.25 -0.75 4.63 4.03 3hrzA1 ASP 14 HB2 -0.10 0.12 -0.29 -0.04 2.71 2.41 3hrzA1 ASP 14 HB3 -0.03 0.03 0.18 -0.04 2.70 2.84 3hrzA1 THR 15 H -0.07 0.17 -0.16 -0.55 8.28 7.68 3hrzA1 THR 15 HA -0.02 0.02 0.63 -0.75 4.39 4.27 3hrzA1 THR 15 HB -0.06 0.18 -0.30 -0.04 4.32 4.10 3hrzA1 THR 15 HG23 -0.04 0.04 -0.24 -0.04 1.22 0.94 3hrzA1 GLU 16 H 0.00 0.10 0.11 -0.55 8.60 8.27 3hrzA1 GLU 16 HA -0.05 0.05 0.45 -0.75 4.29 3.99 3hrzA1 GLU 16 HB2 0.02 0.02 0.18 -0.04 2.09 2.28 3hrzA1 GLU 16 HB3 -0.00 0.00 0.00 -0.04 1.99 1.95 3hrzA1 GLU 16 HG2 0.01 -0.04 0.09 -0.04 2.34 2.36 3hrzA1 GLU 16 HG3 0.03 0.00 0.05 -0.04 2.34 2.38 3hrzA1 GLU 17 H -0.11 0.64 0.34 -0.55 8.60 8.94 3hrzA1 GLU 17 HA -0.01 0.18 1.04 -0.75 4.29 4.75 3hrzA1 GLU 17 HB2 -0.11 -0.07 0.15 -0.04 2.09 2.02 3hrzA1 GLU 17 HB3 -0.05 0.04 0.05 -0.04 1.99 1.99 3hrzA1 GLU 17 HG2 -0.05 0.08 -0.45 -0.04 2.34 1.88 3hrzA1 GLU 17 HG3 -0.08 -0.04 -0.01 -0.04 2.34 2.18 3hrzA1 GLN 18 H -0.00 0.21 0.11 -0.55 8.47 8.24 3hrzA1 GLN 18 HA -0.03 0.15 0.67 -0.75 4.36 4.40 3hrzA1 GLN 18 HB2 0.01 0.17 0.21 -0.04 2.15 2.49 3hrzA1 GLN 18 HB3 -0.01 -0.02 -0.12 -0.04 2.02 1.83 3hrzA1 GLN 18 HG2 -0.03 0.08 -0.07 -0.04 2.40 2.34 3hrzA1 GLN 18 HG3 -0.03 -0.07 0.00 -0.04 2.39 2.25 3hrzA1 GLN 18 HE21 -0.15 -0.03 -0.55 -0.04 6.97 6.20 3hrzA1 GLN 18 HE22 -0.05 0.20 0.02 -0.04 7.69 7.82 3hrzA1 ILE 19 H -0.02 0.59 0.27 -0.55 8.25 8.54 3hrzA1 ILE 19 HA 0.01 0.21 0.78 -0.75 4.18 4.42 3hrzA1 ILE 19 HB 0.00 -0.02 0.06 -0.04 1.89 1.89 3hrzA1 ILE 19 HG12 -0.02 0.13 -0.06 -0.04 1.49 1.50 3hrzA1 ILE 19 HG13 -0.00 -0.03 -0.32 -0.04 1.21 0.82 3hrzA1 ILE 19 HG23 -0.03 0.00 -0.15 -0.04 0.93 0.72 3hrzA1 ILE 19 HD13 0.01 -0.04 -0.21 -0.04 0.88 0.60 3hrzA1 LEU 20 H 0.02 0.53 0.23 -0.55 8.37 8.60 3hrzA1 LEU 20 HA 0.00 0.31 1.07 -0.75 4.35 4.98 3hrzA1 LEU 20 HB2 0.03 0.01 -0.22 -0.04 1.64 1.42 3hrzA1 LEU 20 HB3 0.06 -0.02 0.08 -0.04 1.64 1.72 3hrzA1 LEU 20 HG 0.07 -0.05 -0.37 -0.04 1.64 1.25 3hrzA1 LEU 20 HD13 -0.01 0.03 -0.13 -0.04 0.93 0.78 3hrzA1 LEU 20 HD23 0.11 -0.02 -0.19 -0.04 0.89 0.76 3hrzA1 VAL 21 H 0.00 0.73 0.34 -0.55 8.24 8.76 3hrzA1 VAL 21 HA 0.03 0.35 1.15 -0.75 4.13 4.91 3hrzA1 VAL 21 HB 0.01 -0.06 0.05 -0.04 2.12 2.07 3hrzA1 VAL 21 HG13 0.03 0.00 -0.18 -0.04 0.97 0.78 3hrzA1 VAL 21 HG23 0.01 -0.01 -0.22 -0.04 0.95 0.70 3hrzA1 GLU 22 H 0.05 0.55 0.33 -0.55 8.60 8.98 3hrzA1 GLU 22 HA -0.06 0.29 1.10 -0.75 4.29 4.86 3hrzA1 GLU 22 HB2 0.06 -0.08 -0.02 -0.04 2.09 2.01 3hrzA1 GLU 22 HB3 -0.39 0.04 -0.14 -0.04 1.99 1.45 3hrzA1 GLU 22 HG2 -0.10 0.10 -0.08 -0.04 2.34 2.22 3hrzA1 GLU 22 HG3 0.01 -0.04 -0.46 -0.04 2.34 1.81 3hrzA1 ALA 23 H -0.10 0.74 0.29 -0.55 8.40 8.78 3hrzA1 ALA 23 HA -0.06 0.19 0.91 -0.75 4.34 4.62 3hrzA1 ALA 23 HB3 0.13 -0.00 -0.00 -0.04 1.41 1.49 3hrzA1 HIS 24 H -0.08 0.80 0.25 -0.55 8.41 8.83 3hrzA1 HIS 24 HA 0.08 0.16 0.94 -0.75 4.63 5.05 3hrzA1 HIS 24 HB2 -0.01 -0.05 0.09 -0.04 3.26 3.26 3hrzA1 HIS 24 HB3 0.06 -0.07 0.02 -0.04 3.20 3.17 3hrzA1 HIS 24 HD2 0.07 0.10 -0.17 -0.04 6.97 6.93 3hrzA1 HIS 24 HE1 0.24 0.01 -0.15 -0.04 7.75 7.81 3hrzA1 GLY 25 H 0.11 0.16 0.11 -0.55 8.43 8.26 3hrzA1 GLY 25 HA2 0.03 -0.02 0.29 -0.51 4.01 3.80 3hrzA1 GLY 25 HA3 0.00 0.07 0.47 -0.51 4.01 4.04 3hrzA1 ASP 26 H 0.01 0.18 -0.31 -0.55 8.40 7.74 3hrzA1 ASP 26 HA 0.02 0.06 0.65 -0.75 4.63 4.61 3hrzA1 ASP 26 HB2 -0.03 0.31 -0.30 -0.04 2.71 2.65 3hrzA1 ASP 26 HB3 0.01 -0.02 -0.19 -0.04 2.70 2.45 3hrzA1 SER 27 H 0.02 0.17 0.02 -0.55 8.46 8.12 3hrzA1 SER 27 HA 0.01 0.23 0.78 -0.75 4.49 4.76 3hrzA1 SER 27 HB2 0.01 -0.02 0.16 -0.04 3.95 4.06 3hrzA1 SER 27 HB3 0.02 0.01 -0.06 -0.04 3.93 3.86 3hrzA1 THR 28 H 0.04 0.10 -0.22 -0.55 8.28 7.64 3hrzA1 THR 28 HA 0.02 0.15 0.83 -0.75 4.39 4.63 3hrzA1 THR 28 HB 0.05 0.02 0.04 -0.04 4.32 4.39 3hrzA1 THR 28 HG23 0.02 0.05 -0.08 -0.04 1.22 1.17 3hrzA1 PRO 29 HA 0.00 0.27 0.60 -0.51 4.44 4.81 3hrzA1 PRO 29 HB2 -0.00 -0.02 0.04 -0.04 2.28 2.26 3hrzA1 PRO 29 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.04 3hrzA1 PRO 29 HG2 0.00 0.00 0.12 -0.04 2.03 2.11 3hrzA1 PRO 29 HG3 -0.00 -0.01 0.15 -0.04 2.03 2.13 3hrzA1 PRO 29 HD2 0.01 0.06 0.26 -0.04 3.68 3.96 3hrzA1 PRO 29 HD3 0.01 0.36 0.39 -0.04 3.65 4.37 3hrzA1 LYS 30 H -0.00 0.59 0.36 -0.55 8.42 8.81 3hrzA1 LYS 30 HA -0.01 0.11 0.93 -0.75 4.32 4.60 3hrzA1 LYS 30 HB2 -0.00 -0.05 -0.02 -0.04 1.87 1.76 3hrzA1 LYS 30 HB3 -0.02 0.03 -0.13 -0.04 1.79 1.62 3hrzA1 LYS 30 HG2 -0.00 -0.01 -0.15 -0.04 1.46 1.26 3hrzA1 LYS 30 HG3 0.02 0.26 -0.39 -0.04 1.46 1.31 3hrzA1 LYS 30 HD2 -0.02 -0.08 -0.17 -0.04 1.69 1.38 3hrzA1 LYS 30 HD3 -0.07 0.11 -0.09 -0.04 1.68 1.59 3hrzA1 LYS 30 HE2 0.15 -0.01 -0.13 -0.04 2.99 2.96 3hrzA1 LYS 30 HE3 -0.00 0.03 -0.13 -0.04 2.99 2.85 3hrzA1 GLN 31 H -0.02 0.16 0.17 -0.55 8.47 8.23 3hrzA1 GLN 31 HA -0.02 0.25 0.94 -0.75 4.36 4.77 3hrzA1 GLN 31 HB2 -0.02 -0.03 0.19 -0.04 2.15 2.25 3hrzA1 GLN 31 HB3 -0.03 0.03 0.01 -0.04 2.02 2.00 3hrzA1 GLN 31 HG2 -0.02 0.02 -0.04 -0.04 2.40 2.32 3hrzA1 GLN 31 HG3 -0.01 -0.06 -0.08 -0.04 2.39 2.19 3hrzA1 GLN 31 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 3hrzA1 GLN 31 HE22 -0.01 -0.00 -0.05 -0.04 7.69 7.58 3hrzA1 LEU 32 H -0.03 0.67 0.29 -0.55 8.37 8.75 3hrzA1 LEU 32 HA -0.04 0.29 1.12 -0.75 4.35 4.97 3hrzA1 LEU 32 HB2 -0.03 -0.09 -0.01 -0.04 1.64 1.47 3hrzA1 LEU 32 HB3 -0.03 0.06 -0.13 -0.04 1.64 1.50 3hrzA1 LEU 32 HG -0.03 -0.02 -0.31 -0.04 1.64 1.24 3hrzA1 LEU 32 HD13 -0.01 -0.00 -0.24 -0.04 0.93 0.63 3hrzA1 LEU 32 HD23 -0.06 0.04 -0.32 -0.04 0.89 0.52 3hrzA1 ASP 33 H -0.03 0.73 0.38 -0.55 8.40 8.93 3hrzA1 ASP 33 HA -0.20 0.17 1.04 -0.75 4.63 4.89 3hrzA1 ASP 33 HB2 0.02 -0.05 0.16 -0.04 2.71 2.81 3hrzA1 ASP 33 HB3 -0.47 0.04 0.03 -0.04 2.70 2.25 3hrzA1 ILE 34 H -0.30 0.56 0.24 -0.55 8.25 8.20 3hrzA1 ILE 34 HA -0.06 0.33 1.05 -0.75 4.18 4.75 3hrzA1 ILE 34 HB -0.01 -0.15 0.02 -0.04 1.89 1.71 3hrzA1 ILE 34 HG12 -0.07 -0.02 -0.30 -0.04 1.49 1.06 3hrzA1 ILE 34 HG13 0.00 -0.02 -0.21 -0.04 1.21 0.95 3hrzA1 ILE 34 HG23 0.07 0.02 -0.21 -0.04 0.93 0.77 3hrzA1 ILE 34 HD13 -0.01 0.04 -0.28 -0.04 0.88 0.58 3hrzA1 PHE 35 H 0.15 0.80 0.36 -0.55 8.34 9.10 3hrzA1 PHE 35 HA -0.03 0.29 1.13 -0.75 4.62 5.25 3hrzA1 PHE 35 HB2 0.11 -0.04 0.06 -0.04 3.15 3.23 3hrzA1 PHE 35 HB3 -0.20 0.00 0.03 -0.04 3.06 2.85 3hrzA1 PHE 35 HD2 -0.01 0.05 -0.06 -0.04 7.28 7.22 3hrzA1 PHE 35 HE2 0.01 -0.02 -0.08 -0.04 7.38 7.26 3hrzA1 PHE 35 HZ 0.01 -0.03 -0.06 -0.04 7.32 7.20 3hrzA1 VAL 36 H 0.06 0.56 0.33 -0.55 8.24 8.63 3hrzA1 VAL 36 HA 0.10 0.36 0.74 -0.75 4.13 4.58 3hrzA1 VAL 36 HB 0.11 -0.11 0.04 -0.04 2.12 2.12 3hrzA1 VAL 36 HG13 0.04 0.01 -0.20 -0.04 0.97 0.78 3hrzA1 VAL 36 HG23 0.12 0.01 -0.26 -0.04 0.95 0.77 3hrzA1 HIS 37 H 0.18 0.53 0.27 -0.55 8.41 8.84 3hrzA1 HIS 37 HA 0.08 0.19 1.14 -0.75 4.63 5.29 3hrzA1 HIS 37 HB2 0.07 -0.02 0.05 -0.04 3.26 3.32 3hrzA1 HIS 37 HB3 0.04 0.00 0.15 -0.04 3.20 3.34 3hrzA1 HIS 37 HD2 0.05 0.03 -0.15 -0.04 6.97 6.84 3hrzA1 HIS 37 HE1 -0.14 -0.02 -0.09 -0.04 7.75 7.45 3hrzA1 ASP 38 H 0.14 0.17 0.21 -0.55 8.40 8.38 3hrzA1 ASP 38 HA 0.13 0.20 0.73 -0.75 4.63 4.94 3hrzA1 ASP 38 HB2 0.08 0.16 0.09 -0.04 2.71 3.00 3hrzA1 ASP 38 HB3 0.08 0.09 0.15 -0.04 2.70 2.97 3hrzA1 PHE 39 H 0.25 0.69 0.29 -0.55 8.34 9.02 3hrzA1 PHE 39 HA 0.04 0.09 0.82 -0.75 4.62 4.81 3hrzA1 PHE 39 HB2 0.07 -0.03 -0.37 -0.04 3.15 2.77 3hrzA1 PHE 39 HB3 0.13 0.01 -0.26 -0.04 3.06 2.90 3hrzA1 PHE 39 HD2 -0.02 0.02 -0.19 -0.04 7.28 7.04 3hrzA1 PHE 39 HE2 -0.12 0.01 -0.06 -0.04 7.38 7.17 3hrzA1 PHE 39 HZ -0.09 -0.01 -0.03 -0.04 7.32 7.15 3hrzA1 PRO 40 HA -1.73 0.06 0.32 -0.51 4.44 2.59 3hrzA1 PRO 40 HB2 -0.62 0.03 -0.00 -0.04 2.28 1.64 3hrzA1 PRO 40 HB3 -1.31 0.04 0.04 -0.04 2.02 0.76 3hrzA1 PRO 40 HG2 -0.26 0.01 -0.03 -0.04 2.03 1.72 3hrzA1 PRO 40 HG3 -0.24 0.05 0.05 -0.04 2.03 1.84 3hrzA1 PRO 40 HD2 -0.12 0.10 0.31 -0.04 3.68 3.93 3hrzA1 PRO 40 HD3 -0.15 0.17 0.25 -0.04 3.65 3.87 3hrzA1 ARG 41 H -0.15 0.17 -0.10 -0.55 8.46 7.82 3hrzA1 ARG 41 HA -0.14 0.19 0.41 -0.75 4.34 4.04 3hrzA1 ARG 41 HB2 -0.06 0.01 0.01 -0.04 1.90 1.82 3hrzA1 ARG 41 HB3 -0.08 0.02 0.03 -0.04 1.80 1.72 3hrzA1 ARG 41 HG2 -0.08 0.02 0.01 -0.04 1.67 1.58 3hrzA1 ARG 41 HG3 -0.03 -0.07 -0.04 -0.04 1.67 1.48 3hrzA1 ARG 41 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 3hrzA1 ARG 41 HD3 -0.05 -0.01 -0.01 -0.04 3.22 3.12 3hrzA1 LYS 42 H -0.03 0.29 -0.22 -0.55 8.42 7.90 3hrzA1 LYS 42 HA 0.07 0.08 0.35 -0.75 4.32 4.06 3hrzA1 LYS 42 HB2 -0.13 0.16 0.02 -0.04 1.87 1.88 3hrzA1 LYS 42 HB3 -0.26 -0.06 0.13 -0.04 1.79 1.56 3hrzA1 LYS 42 HG2 0.02 0.04 -0.09 -0.04 1.46 1.39 3hrzA1 LYS 42 HG3 -0.07 0.10 -0.32 -0.04 1.46 1.13 3hrzA1 LYS 42 HD2 -0.19 0.00 -0.08 -0.04 1.69 1.38 3hrzA1 LYS 42 HD3 -0.39 -0.04 -0.07 -0.04 1.68 1.14 3hrzA1 LYS 42 HE2 0.04 -0.03 -0.11 -0.04 2.99 2.85 3hrzA1 LYS 42 HE3 -0.00 0.04 -0.09 -0.04 2.99 2.90 3hrzA1 GLN 43 H 0.01 0.02 -0.22 -0.55 8.47 7.73 3hrzA1 GLN 43 HA -0.00 0.10 0.31 -0.75 4.36 4.02 3hrzA1 GLN 43 HB2 0.02 -0.01 0.03 -0.04 2.15 2.16 3hrzA1 GLN 43 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 3hrzA1 GLN 43 HG2 -0.02 -0.07 -0.09 -0.04 2.40 2.19 3hrzA1 GLN 43 HG3 -0.00 0.03 -0.01 -0.04 2.39 2.37 3hrzA1 GLN 43 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 3hrzA1 GLN 43 HE22 0.00 0.02 -0.01 -0.04 7.69 7.67 3hrzA1 LYS 44 H 0.09 0.02 -0.18 -0.55 8.42 7.80 3hrzA1 LYS 44 HA 0.08 0.21 0.85 -0.75 4.32 4.70 3hrzA1 LYS 44 HB2 0.05 0.04 -0.02 -0.04 1.87 1.89 3hrzA1 LYS 44 HB3 0.04 0.07 -0.18 -0.04 1.79 1.68 3hrzA1 LYS 44 HG2 0.05 -0.12 -0.03 -0.04 1.46 1.32 3hrzA1 LYS 44 HG3 0.06 -0.07 -0.16 -0.04 1.46 1.25 3hrzA1 LYS 44 HD2 0.05 0.26 0.03 -0.04 1.69 1.98 3hrzA1 LYS 44 HD3 0.04 -0.03 -0.04 -0.04 1.68 1.61 3hrzA1 LYS 44 HE2 0.03 -0.06 -0.06 -0.04 2.99 2.86 3hrzA1 LYS 44 HE3 0.03 -0.04 -0.00 -0.04 2.99 2.94 3hrzA1 THR 45 H 0.07 0.18 0.11 -0.55 8.28 8.09 3hrzA1 THR 45 HA -0.19 0.19 0.95 -0.75 4.39 4.58 3hrzA1 THR 45 HB 0.04 -0.02 0.19 -0.04 4.32 4.49 3hrzA1 THR 45 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.09 3hrzA1 LEU 46 H -0.03 0.47 0.31 -0.55 8.37 8.58 3hrzA1 LEU 46 HA 0.05 0.02 0.39 -0.75 4.35 4.05 3hrzA1 LEU 46 HB2 0.04 0.13 -0.05 -0.04 1.64 1.72 3hrzA1 LEU 46 HB3 0.07 -0.02 -0.10 -0.04 1.64 1.55 3hrzA1 LEU 46 HG 0.04 0.00 -0.11 -0.04 1.64 1.53 3hrzA1 LEU 46 HD13 0.05 0.01 -0.14 -0.04 0.93 0.82 3hrzA1 LEU 46 HD23 0.06 -0.03 -0.29 -0.04 0.89 0.58 3hrzA1 PHE 47 H 0.05 0.28 0.04 -0.55 8.34 8.16 3hrzA1 PHE 47 HA -0.02 0.13 0.67 -0.75 4.62 4.64 3hrzA1 PHE 47 HB2 -0.02 0.33 -0.10 -0.04 3.15 3.31 3hrzA1 PHE 47 HB3 -0.03 -0.11 -0.11 -0.04 3.06 2.77 3hrzA1 PHE 47 HD2 -0.04 0.06 -0.14 -0.04 7.28 7.12 3hrzA1 PHE 47 HE2 -0.04 -0.01 -0.10 -0.04 7.38 7.19 3hrzA1 PHE 47 HZ -0.04 0.11 0.02 -0.04 7.32 7.37 3hrzA1 GLN 48 H -1.18 0.27 0.17 -0.55 8.47 7.18 3hrzA1 GLN 48 HA -0.41 0.39 0.93 -0.75 4.36 4.52 3hrzA1 GLN 48 HB2 -0.08 0.02 -0.14 -0.04 2.15 1.91 3hrzA1 GLN 48 HB3 -0.23 -0.06 0.03 -0.04 2.02 1.72 3hrzA1 GLN 48 HG2 -0.31 -0.02 -0.22 -0.04 2.40 1.80 3hrzA1 GLN 48 HG3 -0.66 0.10 0.09 -0.04 2.39 1.89 3hrzA1 GLN 48 HE21 0.19 -0.04 -0.04 -0.04 6.97 7.03 3hrzA1 GLN 48 HE22 -0.16 0.03 -0.05 -0.04 7.69 7.48 3hrzA1 THR 49 H -0.37 0.57 0.36 -0.55 8.28 8.29 3hrzA1 THR 49 HA -0.26 0.14 0.52 -0.75 4.39 4.03 3hrzA1 THR 49 HB -0.23 0.07 -0.02 -0.04 4.32 4.11 3hrzA1 THR 49 HG23 0.07 0.00 -0.15 -0.04 1.22 1.11 3hrzA1 ARG 50 H -0.10 0.28 0.23 -0.55 8.46 8.32 3hrzA1 ARG 50 HA -0.11 0.31 0.90 -0.75 4.34 4.68 3hrzA1 ARG 50 HB2 -0.12 0.02 -0.12 -0.04 1.90 1.65 3hrzA1 ARG 50 HB3 -0.07 -0.05 0.05 -0.04 1.80 1.68 3hrzA1 ARG 50 HG2 -0.05 -0.07 -0.15 -0.04 1.67 1.36 3hrzA1 ARG 50 HG3 -0.06 0.17 -0.03 -0.04 1.67 1.71 3hrzA1 ARG 50 HD2 -0.07 0.03 -0.18 -0.04 3.22 2.96 3hrzA1 ARG 50 HD3 -0.06 -0.03 -0.08 -0.04 3.22 3.01 3hrzA1 VAL 51 H -0.05 0.66 0.33 -0.55 8.24 8.63 3hrzA1 VAL 51 HA -0.03 0.17 1.01 -0.75 4.13 4.53 3hrzA1 VAL 51 HB -0.02 0.00 -0.07 -0.04 2.12 1.98 3hrzA1 VAL 51 HG13 -0.02 0.03 -0.03 -0.04 0.97 0.91 3hrzA1 VAL 51 HG23 -0.02 0.02 -0.25 -0.04 0.95 0.66 3hrzA1 ASP 52 H -0.02 0.18 0.16 -0.55 8.40 8.17 3hrzA1 ASP 52 HA -0.02 0.25 0.99 -0.75 4.63 5.09 3hrzA1 ASP 52 HB2 -0.02 -0.01 0.17 -0.04 2.71 2.81 3hrzA1 ASP 52 HB3 -0.02 -0.02 -0.07 -0.04 2.70 2.56 3hrzA1 MET 53 H -0.01 0.79 0.28 -0.55 8.47 8.98 3hrzA1 MET 53 HA -0.02 0.17 0.83 -0.75 4.52 4.75 3hrzA1 MET 53 HB2 -0.01 0.01 -0.19 -0.04 2.15 1.91 3hrzA1 MET 53 HB3 -0.01 0.04 0.08 -0.04 2.03 2.10 3hrzA1 MET 53 HG2 -0.00 -0.02 -0.39 -0.04 2.63 2.17 3hrzA1 MET 53 HG3 -0.02 -0.06 -0.38 -0.04 2.56 2.06 3hrzA1 MET 53 HE3 0.01 -0.04 -0.41 -0.04 2.10 1.62 3hrzA1 ASN 54 H -0.02 0.25 0.11 -0.55 8.53 8.32 3hrzA1 ASN 54 HA -0.01 0.28 0.73 -0.75 4.76 5.00 3hrzA1 ASN 54 HB2 -0.01 -0.01 0.11 -0.04 2.88 2.92 3hrzA1 ASN 54 HB3 -0.01 0.08 -0.09 -0.04 2.79 2.72 3hrzA1 ASN 54 HD21 -0.02 0.07 -0.11 -0.04 7.03 6.92 3hrzA1 ASN 54 HD22 -0.01 0.01 -0.26 -0.04 7.74 7.44 3hrzA1 PRO 55 HA -0.02 0.11 0.41 -0.51 4.44 4.42 3hrzA1 PRO 55 HB2 -0.01 -0.01 0.07 -0.04 2.28 2.29 3hrzA1 PRO 55 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 3hrzA1 PRO 55 HG2 -0.00 0.05 0.13 -0.04 2.03 2.17 3hrzA1 PRO 55 HG3 -0.00 0.21 0.11 -0.04 2.03 2.30 3hrzA1 PRO 55 HD2 -0.01 0.07 0.22 -0.04 3.68 3.92 3hrzA1 PRO 55 HD3 -0.00 0.22 0.05 -0.04 3.65 3.88 3hrzA1 ALA 56 H -0.02 0.12 -0.18 -0.55 8.40 7.77 3hrzA1 ALA 56 HA -0.02 0.09 0.38 -0.75 4.34 4.04 3hrzA1 ALA 56 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 3hrzA1 GLY 57 H -0.03 0.30 -0.50 -0.55 8.43 7.65 3hrzA1 GLY 57 HA2 -0.05 0.19 0.76 -0.51 4.01 4.40 3hrzA1 GLY 57 HA3 -0.04 0.02 0.38 -0.51 4.01 3.85 3hrzA1 GLY 58 H -0.06 0.55 -0.20 -0.55 8.43 8.17 3hrzA1 GLY 58 HA2 -0.12 0.03 0.30 -0.51 4.01 3.71 3hrzA1 GLY 58 HA3 -0.15 0.07 0.48 -0.51 4.01 3.90 3hrzA1 MET 59 H -0.06 0.24 -0.22 -0.55 8.47 7.89 3hrzA1 MET 59 HA -0.04 -0.09 0.03 -0.75 4.52 3.67 3hrzA1 MET 59 HB2 -0.08 0.22 0.05 -0.04 2.15 2.31 3hrzA1 MET 59 HB3 -0.03 -0.05 0.20 -0.04 2.03 2.10 3hrzA1 MET 59 HG2 -0.03 -0.17 -0.26 -0.04 2.63 2.14 3hrzA1 MET 59 HG3 -0.01 0.30 0.04 -0.04 2.56 2.85 3hrzA1 MET 59 HE3 0.04 0.01 -0.22 -0.04 2.10 1.89 3hrzA1 LEU 60 H -0.07 0.25 -0.34 -0.55 8.37 7.66 3hrzA1 LEU 60 HA -0.07 0.22 0.92 -0.75 4.35 4.67 3hrzA1 LEU 60 HB2 -0.14 0.05 -0.21 -0.04 1.64 1.30 3hrzA1 LEU 60 HB3 -0.11 0.20 0.03 -0.04 1.64 1.73 3hrzA1 LEU 60 HG -0.07 0.03 -0.13 -0.04 1.64 1.43 3hrzA1 LEU 60 HD13 -0.13 -0.02 -0.16 -0.04 0.93 0.57 3hrzA1 LEU 60 HD23 -0.08 -0.02 -0.38 -0.04 0.89 0.37 3hrzA1 VAL 61 H -0.03 0.76 0.32 -0.55 8.24 8.74 3hrzA1 VAL 61 HA -0.04 0.17 0.85 -0.75 4.13 4.35 3hrzA1 VAL 61 HB -0.02 -0.04 -0.02 -0.04 2.12 2.00 3hrzA1 VAL 61 HG13 -0.02 -0.03 -0.30 -0.04 0.97 0.58 3hrzA1 VAL 61 HG23 -0.01 0.00 -0.11 -0.04 0.95 0.79 3hrzA1 THR 62 H -0.03 0.12 0.03 -0.55 8.28 7.85 3hrzA1 THR 62 HA -0.02 0.50 1.08 -0.75 4.39 5.19 3hrzA1 THR 62 HB -0.04 0.06 0.10 -0.04 4.32 4.41 3hrzA1 THR 62 HG23 -0.05 -0.02 -0.19 -0.04 1.22 0.92 3hrzA1 PRO 63 HA 0.00 0.01 0.47 -0.51 4.44 4.42 3hrzA1 PRO 63 HB2 0.04 0.06 -0.26 -0.04 2.28 2.07 3hrzA1 PRO 63 HB3 0.03 -0.02 -0.05 -0.04 2.02 1.94 3hrzA1 PRO 63 HG2 0.01 0.03 -0.17 -0.04 2.03 1.87 3hrzA1 PRO 63 HG3 0.00 -0.02 -0.14 -0.04 2.03 1.83 3hrzA1 PRO 63 HD2 -0.01 0.23 -0.09 -0.04 3.68 3.77 3hrzA1 PRO 63 HD3 -0.01 0.06 -0.55 -0.04 3.65 3.11 3hrzA1 THR 64 H 0.01 0.09 0.16 -0.55 8.28 8.00 3hrzA1 THR 64 HA -0.06 0.28 0.77 -0.75 4.39 4.63 3hrzA1 THR 64 HB -0.00 -0.07 0.11 -0.04 4.32 4.32 3hrzA1 THR 64 HG23 -0.06 -0.01 -0.22 -0.04 1.22 0.89 3hrzA1 ILE 65 H -0.18 0.80 0.21 -0.55 8.25 8.52 3hrzA1 ILE 65 HA -1.22 0.16 0.88 -0.75 4.18 3.25 3hrzA1 ILE 65 HB -0.83 -0.07 -0.06 -0.04 1.89 0.89 3hrzA1 ILE 65 HG12 -0.19 0.23 0.04 -0.04 1.49 1.53 3hrzA1 ILE 65 HG13 -0.28 -0.03 -0.37 -0.04 1.21 0.48 3hrzA1 ILE 65 HG23 -0.07 0.01 -0.27 -0.04 0.93 0.56 3hrzA1 ILE 65 HD13 -0.10 -0.01 -0.16 -0.04 0.88 0.57 3hrzA1 GLU 66 H -1.40 0.23 0.04 -0.55 8.60 6.92 3hrzA1 GLU 66 HA -0.21 0.28 0.66 -0.75 4.29 4.26 3hrzA1 GLU 66 HB2 -0.14 0.03 -0.37 -0.04 2.09 1.57 3hrzA1 GLU 66 HB3 -0.06 -0.02 -0.04 -0.04 1.99 1.83 3hrzA1 GLU 66 HG2 -0.03 -0.07 -0.29 -0.04 2.34 1.91 3hrzA1 GLU 66 HG3 -0.07 0.05 -0.13 -0.04 2.34 2.15 3hrzA1 ILE 67 H -0.11 0.27 0.07 -0.55 8.25 7.93 3hrzA1 ILE 67 HA -0.01 0.27 0.75 -0.75 4.18 4.44 3hrzA1 ILE 67 HB -0.10 0.04 0.05 -0.04 1.89 1.84 3hrzA1 ILE 67 HG12 -0.05 -0.01 -0.23 -0.04 1.49 1.16 3hrzA1 ILE 67 HG13 -0.13 -0.10 -0.34 -0.04 1.21 0.60 3hrzA1 ILE 67 HG23 -0.05 -0.00 -0.28 -0.04 0.93 0.57 3hrzA1 ILE 67 HD13 -0.09 0.03 -0.21 -0.04 0.88 0.57 3hrzA1 PRO 68 HA 0.02 0.01 0.53 -0.51 4.44 4.49 3hrzA1 PRO 68 HB2 0.05 -0.13 0.12 -0.04 2.28 2.27 3hrzA1 PRO 68 HB3 0.04 0.05 0.11 -0.04 2.02 2.19 3hrzA1 PRO 68 HG2 0.06 0.08 0.16 -0.04 2.03 2.29 3hrzA1 PRO 68 HG3 0.07 0.07 0.10 -0.04 2.03 2.22 3hrzA1 PRO 68 HD2 0.05 0.05 0.22 -0.04 3.68 3.96 3hrzA1 PRO 68 HD3 0.08 0.42 0.32 -0.04 3.65 4.43 3hrzA1 ALA 69 H 0.02 0.19 0.26 -0.55 8.40 8.32 3hrzA1 ALA 69 HA 0.09 0.13 0.33 -0.75 4.34 4.14 3hrzA1 ALA 69 HB3 0.13 0.04 0.08 -0.04 1.41 1.62 3hrzA1 LYS 70 H 0.07 0.04 -0.33 -0.55 8.42 7.65 3hrzA1 LYS 70 HA 0.11 0.12 0.47 -0.75 4.32 4.26 3hrzA1 LYS 70 HB2 0.06 0.00 0.01 -0.04 1.87 1.90 3hrzA1 LYS 70 HB3 0.06 0.02 0.07 -0.04 1.79 1.90 3hrzA1 LYS 70 HG2 0.08 0.04 -0.03 -0.04 1.46 1.51 3hrzA1 LYS 70 HG3 0.06 -0.04 0.03 -0.04 1.46 1.48 3hrzA1 LYS 70 HD2 0.05 -0.01 0.01 -0.04 1.69 1.70 3hrzA1 LYS 70 HD3 0.05 -0.00 0.01 -0.04 1.68 1.70 3hrzA1 LYS 70 HE2 0.06 0.05 0.01 -0.04 2.99 3.06 3hrzA1 LYS 70 HE3 0.05 0.01 0.02 -0.04 2.99 3.03 3hrzA1 GLU 71 H 0.06 0.44 -0.29 -0.55 8.60 8.27 3hrzA1 GLU 71 HA 0.05 0.11 0.58 -0.75 4.29 4.27 3hrzA1 GLU 71 HB2 0.05 0.13 0.05 -0.04 2.09 2.27 3hrzA1 GLU 71 HB3 0.05 -0.04 0.09 -0.04 1.99 2.04 3hrzA1 GLU 71 HG2 0.05 -0.11 0.04 -0.04 2.34 2.27 3hrzA1 GLU 71 HG3 0.05 0.08 0.07 -0.04 2.34 2.50 3hrzA1 VAL 72 H 0.09 0.25 -0.42 -0.55 8.24 7.61 3hrzA1 VAL 72 HA 0.06 0.18 0.85 -0.75 4.13 4.46 3hrzA1 VAL 72 HB 0.05 -0.06 -0.23 -0.04 2.12 1.83 3hrzA1 VAL 72 HG13 0.05 0.03 -0.16 -0.04 0.97 0.85 3hrzA1 VAL 72 HG23 0.07 -0.00 0.06 -0.04 0.95 1.03 3hrzA1 SER 73 H 0.05 0.08 -0.20 -0.55 8.46 7.84 3hrzA1 SER 73 HA -0.14 0.13 0.44 -0.75 4.49 4.16 3hrzA1 SER 73 HB2 -0.28 -0.14 0.10 -0.04 3.95 3.59 3hrzA1 SER 73 HB3 0.11 0.13 0.09 -0.04 3.93 4.22 3hrzA1 THR 74 H -0.91 0.02 0.07 -0.55 8.28 6.91 3hrzA1 THR 74 HA -0.26 -0.13 0.39 -0.75 4.39 3.63 3hrzA1 THR 74 HB -0.06 -0.08 0.02 -0.04 4.32 4.17 3hrzA1 THR 74 HG23 -0.04 -0.04 -0.25 -0.04 1.22 0.85 3hrzA1 ASP 75 H -0.09 0.01 0.06 -0.55 8.40 7.83 3hrzA1 ASP 75 HA -0.05 0.22 0.25 -0.75 4.63 4.30 3hrzA1 ASP 75 HB2 -0.04 -0.04 0.09 -0.04 2.71 2.68 3hrzA1 ASP 75 HB3 -0.02 -0.02 0.11 -0.04 2.70 2.73 3hrzA1 ASN 79 HA -0.01 -0.09 0.33 -0.75 4.76 4.24 3hrzA1 ASN 79 HB2 0.11 -0.06 0.12 -0.04 2.88 3.02 3hrzA1 ASN 79 HB3 -0.07 0.03 -0.04 -0.04 2.79 2.67 3hrzA1 ASN 79 HD21 0.03 -0.03 0.17 -0.04 7.03 7.16 3hrzA1 ASN 79 HD22 0.09 0.05 0.11 -0.04 7.74 7.94 3hrzA1 GLN 80 H -0.06 0.14 0.19 -0.55 8.47 8.20 3hrzA1 GLN 80 HA 0.13 0.20 1.00 -0.75 4.36 4.93 3hrzA1 GLN 80 HB2 0.06 -0.07 0.04 -0.04 2.15 2.14 3hrzA1 GLN 80 HB3 0.09 0.04 0.10 -0.04 2.02 2.21 3hrzA1 GLN 80 HG2 0.14 -0.09 -0.28 -0.04 2.40 2.13 3hrzA1 GLN 80 HG3 0.30 0.03 -0.09 -0.04 2.39 2.58 3hrzA1 GLN 80 HE21 0.03 0.18 0.18 -0.04 6.97 7.32 3hrzA1 GLN 80 HE22 0.02 -0.23 -0.31 -0.04 7.69 7.12 3hrzA1 TYR 81 H 0.28 0.27 0.29 -0.55 8.29 8.58 3hrzA1 TYR 81 HA -0.01 0.23 1.02 -0.75 4.56 5.05 3hrzA1 TYR 81 HB2 0.25 -0.05 -0.03 -0.04 3.06 3.19 3hrzA1 TYR 81 HB3 -0.08 0.01 -0.02 -0.04 2.98 2.85 3hrzA1 TYR 81 HD2 0.01 -0.00 -0.34 -0.04 7.15 6.78 3hrzA1 TYR 81 HE2 0.00 0.05 -0.11 -0.04 6.85 6.75 3hrzA1 VAL 82 H 0.09 0.66 0.33 -0.55 8.24 8.77 3hrzA1 VAL 82 HA 0.18 0.09 0.86 -0.75 4.13 4.50 3hrzA1 VAL 82 HB 0.07 0.01 -0.01 -0.04 2.12 2.14 3hrzA1 VAL 82 HG13 0.02 -0.02 -0.25 -0.04 0.97 0.67 3hrzA1 VAL 82 HG23 -0.01 0.02 -0.17 -0.04 0.95 0.76 3hrzA1 VAL 83 H 0.17 0.67 0.21 -0.55 8.24 8.75 3hrzA1 VAL 83 HA 0.03 0.28 1.02 -0.75 4.13 4.71 3hrzA1 VAL 83 HB 0.22 -0.02 -0.14 -0.04 2.12 2.14 3hrzA1 VAL 83 HG13 0.23 0.02 -0.02 -0.04 0.97 1.16 3hrzA1 VAL 83 HG23 0.08 -0.01 -0.31 -0.04 0.95 0.67 3hrzA1 VAL 84 H 0.03 0.76 0.24 -0.55 8.24 8.72 3hrzA1 VAL 84 HA 0.09 0.24 0.97 -0.75 4.13 4.69 3hrzA1 VAL 84 HB 0.02 -0.01 0.09 -0.04 2.12 2.17 3hrzA1 VAL 84 HG13 0.03 0.00 -0.19 -0.04 0.97 0.77 3hrzA1 VAL 84 HG23 0.01 0.01 -0.13 -0.04 0.95 0.79 3hrzA1 GLN 85 H 0.17 0.69 0.29 -0.55 8.47 9.07 3hrzA1 GLN 85 HA 0.10 0.30 1.16 -0.75 4.36 5.17 3hrzA1 GLN 85 HB2 0.31 -0.07 0.04 -0.04 2.15 2.38 3hrzA1 GLN 85 HB3 0.19 0.03 -0.12 -0.04 2.02 2.08 3hrzA1 GLN 85 HG2 0.09 0.04 -0.12 -0.04 2.40 2.37 3hrzA1 GLN 85 HG3 0.16 -0.05 -0.47 -0.04 2.39 1.99 3hrzA1 GLN 85 HE21 -0.10 -0.01 -0.11 -0.04 6.97 6.71 3hrzA1 GLN 85 HE22 0.13 0.00 -0.13 -0.04 7.69 7.65 3hrzA1 VAL 86 H 0.07 0.57 0.22 -0.55 8.24 8.55 3hrzA1 VAL 86 HA 0.05 0.36 1.01 -0.75 4.13 4.80 3hrzA1 VAL 86 HB 0.02 -0.11 0.03 -0.04 2.12 2.03 3hrzA1 VAL 86 HG13 -0.00 -0.00 -0.26 -0.04 0.97 0.66 3hrzA1 VAL 86 HG23 0.03 0.00 -0.25 -0.04 0.95 0.68 3hrzA1 THR 87 H 0.06 0.64 0.31 -0.55 8.28 8.74 3hrzA1 THR 87 HA 0.01 0.38 0.93 -0.75 4.39 4.96 3hrzA1 THR 87 HB 0.05 0.01 0.13 -0.04 4.32 4.47 3hrzA1 THR 87 HG23 0.11 -0.01 -0.20 -0.04 1.22 1.07 3hrzA1 GLY 88 H -0.03 0.69 0.37 -0.55 8.43 8.91 3hrzA1 GLY 88 HA2 -0.02 0.04 0.47 -0.51 4.01 3.99 3hrzA1 GLY 88 HA3 -0.05 0.12 0.43 -0.51 4.01 4.00 3hrzA1 PRO 89 HA -0.03 -0.02 0.49 -0.51 4.44 4.37 3hrzA1 PRO 89 HB2 -0.03 0.07 0.11 -0.04 2.28 2.39 3hrzA1 PRO 89 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 3hrzA1 PRO 89 HG2 -0.01 0.03 0.15 -0.04 2.03 2.16 3hrzA1 PRO 89 HG3 -0.01 0.02 0.13 -0.04 2.03 2.12 3hrzA1 PRO 89 HD2 -0.04 0.13 0.22 -0.04 3.68 3.95 3hrzA1 PRO 89 HD3 -0.02 0.16 0.28 -0.04 3.65 4.02 3hrzA1 GLN 90 H -0.04 0.10 0.23 -0.55 8.47 8.20 3hrzA1 GLN 90 HA -0.05 -0.02 0.33 -0.75 4.36 3.87 3hrzA1 GLN 90 HB2 -0.05 0.21 -0.08 -0.04 2.15 2.19 3hrzA1 GLN 90 HB3 0.02 0.02 0.16 -0.04 2.02 2.18 3hrzA1 GLN 90 HG2 0.01 -0.01 0.05 -0.04 2.40 2.41 3hrzA1 GLN 90 HG3 0.00 -0.09 -0.16 -0.04 2.39 2.10 3hrzA1 GLN 90 HE21 0.05 -0.01 0.00 -0.04 6.97 6.98 3hrzA1 GLN 90 HE22 0.04 -0.02 0.01 -0.04 7.69 7.68 3hrzA1 VAL 91 H -0.15 0.58 -0.56 -0.55 8.24 7.56 3hrzA1 VAL 91 HA -0.36 0.18 0.96 -0.75 4.13 4.16 3hrzA1 VAL 91 HB -0.18 -0.10 -0.23 -0.04 2.12 1.56 3hrzA1 VAL 91 HG13 -0.14 0.00 -0.37 -0.04 0.97 0.42 3hrzA1 VAL 91 HG23 -0.78 0.07 -0.32 -0.04 0.95 -0.12 3hrzA1 ARG 92 H -0.07 0.21 0.02 -0.55 8.46 8.07 3hrzA1 ARG 92 HA -0.01 0.33 0.64 -0.75 4.34 4.55 3hrzA1 ARG 92 HB2 -0.02 -0.02 -0.13 -0.04 1.90 1.69 3hrzA1 ARG 92 HB3 -0.01 -0.03 0.13 -0.04 1.80 1.85 3hrzA1 ARG 92 HG2 0.02 0.11 -0.03 -0.04 1.67 1.73 3hrzA1 ARG 92 HG3 0.01 -0.04 0.03 -0.04 1.67 1.63 3hrzA1 ARG 92 HD2 -0.00 -0.04 -0.05 -0.04 3.22 3.08 3hrzA1 ARG 92 HD3 0.00 -0.01 -0.09 -0.04 3.22 3.08 3hrzA1 LEU 93 H 0.02 0.69 0.24 -0.55 8.37 8.77 3hrzA1 LEU 93 HA 0.02 0.17 0.85 -0.75 4.35 4.63 3hrzA1 LEU 93 HB2 0.02 -0.04 -0.05 -0.04 1.64 1.54 3hrzA1 LEU 93 HB3 0.02 0.02 -0.12 -0.04 1.64 1.51 3hrzA1 LEU 93 HG 0.02 -0.12 -0.39 -0.04 1.64 1.10 3hrzA1 LEU 93 HD13 0.06 -0.01 -0.35 -0.04 0.93 0.58 3hrzA1 LEU 93 HD23 0.06 0.04 -0.30 -0.04 0.89 0.65 3hrzA1 GLU 94 H 0.01 0.27 0.14 -0.55 8.60 8.47 3hrzA1 GLU 94 HA 0.04 0.36 0.87 -0.75 4.29 4.80 3hrzA1 GLU 94 HB2 0.04 0.05 -0.18 -0.04 2.09 1.96 3hrzA1 GLU 94 HB3 0.01 -0.03 -0.09 -0.04 1.99 1.84 3hrzA1 GLU 94 HG2 0.00 -0.04 -0.34 -0.04 2.34 1.92 3hrzA1 GLU 94 HG3 0.04 0.00 -0.17 -0.04 2.34 2.17 3hrzA1 LYS 95 H 0.02 0.55 0.18 -0.55 8.42 8.61 3hrzA1 LYS 95 HA -0.05 0.11 0.75 -0.75 4.32 4.37 3hrzA1 LYS 95 HB2 -0.02 -0.03 -0.30 -0.04 1.87 1.47 3hrzA1 LYS 95 HB3 -0.02 -0.03 -0.04 -0.04 1.79 1.66 3hrzA1 LYS 95 HG2 -0.04 -0.05 -0.24 -0.04 1.46 1.09 3hrzA1 LYS 95 HG3 -0.05 0.17 -0.27 -0.04 1.46 1.27 3hrzA1 LYS 95 HD2 -0.05 0.00 0.12 -0.04 1.69 1.72 3hrzA1 LYS 95 HD3 -0.05 -0.05 -0.23 -0.04 1.68 1.31 3hrzA1 LYS 95 HE2 -0.05 -0.20 -0.05 -0.04 2.99 2.65 3hrzA1 LYS 95 HE3 -0.05 0.11 -0.01 -0.04 2.99 2.99 3hrzA1 VAL 96 H -0.13 0.14 0.10 -0.55 8.24 7.81 3hrzA1 VAL 96 HA -0.15 0.26 0.95 -0.75 4.13 4.44 3hrzA1 VAL 96 HB -0.37 -0.02 0.11 -0.04 2.12 1.80 3hrzA1 VAL 96 HG13 -0.75 0.01 -0.16 -0.04 0.97 0.02 3hrzA1 VAL 96 HG23 -0.55 -0.02 -0.05 -0.04 0.95 0.29 3hrzA1 VAL 97 H -0.00 0.69 0.37 -0.55 8.24 8.74 3hrzA1 VAL 97 HA 0.00 0.16 0.95 -0.75 4.13 4.49 3hrzA1 VAL 97 HB -0.03 -0.09 -0.05 -0.04 2.12 1.91 3hrzA1 VAL 97 HG13 -0.08 0.11 -0.24 -0.04 0.97 0.72 3hrzA1 VAL 97 HG23 -0.03 0.01 -0.37 -0.04 0.95 0.52 3hrzA1 LEU 98 H -0.03 0.25 0.19 -0.55 8.37 8.24 3hrzA1 LEU 98 HA -0.55 0.08 0.57 -0.75 4.35 3.69 3hrzA1 LEU 98 HB2 -0.12 0.02 0.10 -0.04 1.64 1.60 3hrzA1 LEU 98 HB3 -0.17 0.08 0.14 -0.04 1.64 1.65 3hrzA1 LEU 98 HG -0.24 0.11 -0.16 -0.04 1.64 1.31 3hrzA1 LEU 98 HD13 -0.48 0.03 0.07 -0.04 0.93 0.51 3hrzA1 LEU 98 HD23 -0.09 -0.02 -0.25 -0.04 0.89 0.49 3hrzA1 LEU 99 H -0.34 0.64 0.42 -0.55 8.37 8.55 3hrzA1 LEU 99 HA -0.21 0.19 0.84 -0.75 4.35 4.42 3hrzA1 LEU 99 HB2 -0.16 -0.08 -0.16 -0.04 1.64 1.20 3hrzA1 LEU 99 HB3 -0.24 -0.03 -0.04 -0.04 1.64 1.30 3hrzA1 LEU 99 HG -0.54 0.01 -0.23 -0.04 1.64 0.84 3hrzA1 LEU 99 HD13 -0.19 0.03 -0.17 -0.04 0.93 0.56 3hrzA1 LEU 99 HD23 -0.24 -0.02 -0.19 -0.04 0.89 0.40 3hrzA1 SER 100 H -0.22 0.92 0.32 -0.55 8.46 8.94 3hrzA1 SER 100 HA -0.07 0.14 0.84 -0.75 4.49 4.65 3hrzA1 SER 100 HB2 -0.05 0.06 -0.07 -0.04 3.95 3.85 3hrzA1 SER 100 HB3 -0.05 0.08 -0.10 -0.04 3.93 3.81 3hrzA1 TYR 101 H 0.15 0.18 0.10 -0.55 8.29 8.17 3hrzA1 TYR 101 HA -0.06 0.13 0.72 -0.75 4.56 4.60 3hrzA1 TYR 101 HB2 0.04 0.01 -0.09 -0.04 3.06 2.97 3hrzA1 TYR 101 HB3 0.05 0.04 -0.04 -0.04 2.98 2.99 3hrzA1 TYR 101 HD2 0.03 -0.03 -0.02 -0.04 7.15 7.09 3hrzA1 TYR 101 HE2 -0.01 0.00 -0.11 -0.04 6.85 6.69 3hrzA1 GLN 102 H 0.01 0.06 -0.22 -0.55 8.47 7.78 3hrzA1 GLN 102 HA -0.01 0.04 0.63 -0.75 4.36 4.26 3hrzA1 GLN 102 HB2 0.03 -0.08 0.10 -0.04 2.15 2.15 3hrzA1 GLN 102 HB3 -0.11 0.09 0.13 -0.04 2.02 2.09 3hrzA1 GLN 102 HG2 0.02 0.15 0.03 -0.04 2.40 2.56 3hrzA1 GLN 102 HG3 0.09 -0.07 -0.04 -0.04 2.39 2.32 3hrzA1 GLN 102 HE21 0.09 0.07 -0.03 -0.04 6.97 7.07 3hrzA1 GLN 102 HE22 0.06 -0.07 -0.08 -0.04 7.69 7.56 3hrzA1 SER 103 H -0.97 0.23 0.12 -0.55 8.46 7.29 3hrzA1 SER 103 HA -0.27 0.14 0.12 -0.75 4.49 3.73 3hrzA1 SER 103 HB2 -0.88 -0.11 -0.05 -0.04 3.95 2.87 3hrzA1 SER 103 HB3 -0.28 0.12 -0.04 -0.04 3.93 3.69 3hrzA1 SER 104 H -0.22 0.15 -0.26 -0.55 8.46 7.58 3hrzA1 SER 104 HA -0.19 0.18 0.32 -0.75 4.49 4.05 3hrzA1 SER 104 HB2 0.12 -0.20 0.19 -0.04 3.95 4.02 3hrzA1 SER 104 HB3 0.03 0.24 -0.09 -0.04 3.93 4.07 3hrzA1 PHE 105 H 0.23 0.09 0.15 -0.55 8.34 8.25 3hrzA1 PHE 105 HA -0.06 0.19 0.77 -0.75 4.62 4.78 3hrzA1 PHE 105 HB2 0.12 -0.11 0.12 -0.04 3.15 3.24 3hrzA1 PHE 105 HB3 -0.23 0.09 -0.03 -0.04 3.06 2.85 3hrzA1 PHE 105 HD2 0.05 -0.04 -0.02 -0.04 7.28 7.23 3hrzA1 PHE 105 HE2 0.04 0.09 -0.02 -0.04 7.38 7.44 3hrzA1 PHE 105 HZ -0.05 0.08 -0.09 -0.04 7.32 7.23 3hrzA1 LEU 106 H -0.16 0.20 0.13 -0.55 8.37 8.00 3hrzA1 LEU 106 HA -0.08 0.32 0.99 -0.75 4.35 4.82 3hrzA1 LEU 106 HB2 -0.13 -0.00 -0.03 -0.04 1.64 1.43 3hrzA1 LEU 106 HB3 -0.11 -0.01 -0.09 -0.04 1.64 1.40 3hrzA1 LEU 106 HG -0.04 0.01 -0.22 -0.04 1.64 1.35 3hrzA1 LEU 106 HD13 -0.42 0.01 -0.29 -0.04 0.93 0.18 3hrzA1 LEU 106 HD23 -0.07 0.00 -0.27 -0.04 0.89 0.51 3hrzA1 PHE 107 H 0.01 0.70 0.30 -0.55 8.34 8.80 3hrzA1 PHE 107 HA -1.18 0.15 0.74 -0.75 4.62 3.57 3hrzA1 PHE 107 HB2 -0.11 -0.07 -0.03 -0.04 3.15 2.90 3hrzA1 PHE 107 HB3 -0.32 0.02 -0.05 -0.04 3.06 2.66 3hrzA1 PHE 107 HD2 -0.35 0.00 -0.17 -0.04 7.28 6.72 3hrzA1 PHE 107 HE2 -0.06 0.02 -0.09 -0.04 7.38 7.21 3hrzA1 PHE 107 HZ -0.18 0.08 -0.04 -0.04 7.32 7.15 3hrzA1 ILE 108 H -0.05 0.21 0.06 -0.55 8.25 7.92 3hrzA1 ILE 108 HA 0.05 0.27 0.96 -0.75 4.18 4.71 3hrzA1 ILE 108 HB 0.24 -0.01 0.02 -0.04 1.89 2.10 3hrzA1 ILE 108 HG12 -0.00 0.02 -0.19 -0.04 1.49 1.28 3hrzA1 ILE 108 HG13 0.14 -0.08 -0.24 -0.04 1.21 0.99 3hrzA1 ILE 108 HG23 0.02 -0.01 -0.32 -0.04 0.93 0.57 3hrzA1 ILE 108 HD13 -0.05 -0.01 -0.25 -0.04 0.88 0.53 3hrzA1 GLN 109 H 0.09 0.68 0.29 -0.55 8.47 8.98 3hrzA1 GLN 109 HA 0.16 0.16 0.90 -0.75 4.36 4.82 3hrzA1 GLN 109 HB2 0.27 -0.01 -0.04 -0.04 2.15 2.32 3hrzA1 GLN 109 HB3 0.22 -0.07 0.06 -0.04 2.02 2.19 3hrzA1 GLN 109 HG2 0.12 0.12 -0.41 -0.04 2.40 2.19 3hrzA1 GLN 109 HG3 0.12 -0.02 -0.02 -0.04 2.39 2.43 3hrzA1 GLN 109 HE21 0.09 -0.01 -0.23 -0.04 6.97 6.78 3hrzA1 GLN 109 HE22 0.09 0.04 -0.14 -0.04 7.69 7.64 3hrzA1 THR 110 H 0.15 0.19 0.05 -0.55 8.28 8.13 3hrzA1 THR 110 HA 0.14 0.32 1.04 -0.75 4.39 5.14 3hrzA1 THR 110 HB 0.19 -0.06 0.11 -0.04 4.32 4.52 3hrzA1 THR 110 HG23 0.09 -0.01 -0.20 -0.04 1.22 1.06 3hrzA1 ASP 111 H 0.16 0.38 0.21 -0.55 8.40 8.61 3hrzA1 ASP 111 HA 0.08 0.07 0.37 -0.75 4.63 4.40 3hrzA1 ASP 111 HB2 0.05 -0.02 0.07 -0.04 2.71 2.77 3hrzA1 ASP 111 HB3 0.07 0.00 0.07 -0.04 2.70 2.80 3hrzA1 LYS 112 H 0.17 0.17 -0.10 -0.55 8.42 8.12 3hrzA1 LYS 112 HA 0.03 0.18 0.71 -0.75 4.32 4.48 3hrzA1 LYS 112 HB2 -0.74 0.06 -0.09 -0.04 1.87 1.06 3hrzA1 LYS 112 HB3 -0.21 -0.06 0.15 -0.04 1.79 1.63 3hrzA1 LYS 112 HG2 -0.11 0.14 -0.26 -0.04 1.46 1.19 3hrzA1 LYS 112 HG3 -0.20 -0.07 -0.23 -0.04 1.46 0.92 3hrzA1 LYS 112 HD2 -0.17 -0.01 0.07 -0.04 1.69 1.54 3hrzA1 LYS 112 HD3 -0.11 -0.05 0.02 -0.04 1.68 1.50 3hrzA1 LYS 112 HE2 -0.67 0.21 0.07 -0.04 2.99 2.56 3hrzA1 LYS 112 HE3 -0.09 -0.04 0.08 -0.04 2.99 2.90 3hrzA1 GLY 113 H 0.08 0.18 0.09 -0.55 8.43 8.24 3hrzA1 GLY 113 HA2 0.37 0.26 0.78 -0.51 4.01 4.90 3hrzA1 GLY 113 HA3 0.25 -0.04 0.27 -0.51 4.01 3.98 3hrzA1 ILE 114 H -0.17 0.10 -0.11 -0.55 8.25 7.53 3hrzA1 ILE 114 HA 0.24 0.28 0.92 -0.75 4.18 4.87 3hrzA1 ILE 114 HB -0.04 0.01 -0.26 -0.04 1.89 1.56 3hrzA1 ILE 114 HG12 -0.24 0.02 -0.32 -0.04 1.49 0.91 3hrzA1 ILE 114 HG13 0.06 0.02 -0.10 -0.04 1.21 1.15 3hrzA1 ILE 114 HG23 -0.35 -0.02 -0.05 -0.04 0.93 0.47 3hrzA1 ILE 114 HD13 -0.38 -0.01 -0.16 -0.04 0.88 0.29 3hrzA1 TYR 115 H 0.40 0.83 0.38 -0.55 8.29 9.35 3hrzA1 TYR 115 HA 0.22 0.12 0.99 -0.75 4.56 5.13 3hrzA1 TYR 115 HB2 0.08 0.01 -0.04 -0.04 3.06 3.07 3hrzA1 TYR 115 HB3 0.01 0.11 -0.04 -0.04 2.98 3.02 3hrzA1 TYR 115 HD2 0.08 0.08 -0.21 -0.04 7.15 7.06 3hrzA1 TYR 115 HE2 -0.05 0.09 -0.04 -0.04 6.85 6.80 3hrzA1 THR 116 H 0.12 0.10 0.17 -0.55 8.28 8.12 3hrzA1 THR 116 HA 0.09 0.39 1.00 -0.75 4.39 5.12 3hrzA1 THR 116 HB -0.09 0.05 0.16 -0.04 4.32 4.40 3hrzA1 THR 116 HG23 -0.58 -0.04 0.12 -0.04 1.22 0.68 3hrzA1 PRO 117 HA 0.02 0.05 0.38 -0.51 4.44 4.38 3hrzA1 PRO 117 HB2 0.02 -0.04 0.02 -0.04 2.28 2.24 3hrzA1 PRO 117 HB3 0.04 0.15 0.10 -0.04 2.02 2.28 3hrzA1 PRO 117 HG2 0.05 -0.01 0.03 -0.04 2.03 2.06 3hrzA1 PRO 117 HG3 0.08 0.04 -0.04 -0.04 2.03 2.07 3hrzA1 PRO 117 HD2 0.02 0.05 0.18 -0.04 3.68 3.89 3hrzA1 PRO 117 HD3 0.09 0.17 -0.01 -0.04 3.65 3.86 3hrzA1 GLY 118 H -0.02 0.46 -0.24 -0.55 8.43 8.08 3hrzA1 GLY 118 HA2 -0.04 0.12 0.11 -0.51 4.01 3.69 3hrzA1 GLY 118 HA3 -0.02 -0.06 0.27 -0.51 4.01 3.69 3hrzA1 SER 119 H -0.04 0.15 -0.11 -0.55 8.46 7.92 3hrzA1 SER 119 HA -0.03 0.19 0.98 -0.75 4.49 4.88 3hrzA1 SER 119 HB2 0.05 -0.02 0.08 -0.04 3.95 4.02 3hrzA1 SER 119 HB3 0.01 0.02 -0.16 -0.04 3.93 3.76 3hrzA1 PRO 120 HA -0.13 0.15 0.51 -0.51 4.44 4.47 3hrzA1 PRO 120 HB2 -0.03 -0.01 -0.17 -0.04 2.28 2.04 3hrzA1 PRO 120 HB3 -0.05 0.02 -0.04 -0.04 2.02 1.91 3hrzA1 PRO 120 HG2 0.02 -0.00 0.12 -0.04 2.03 2.12 3hrzA1 PRO 120 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 3hrzA1 PRO 120 HD2 0.00 0.10 0.25 -0.04 3.68 4.00 3hrzA1 PRO 120 HD3 -0.03 0.16 0.12 -0.04 3.65 3.86 3hrzA1 VAL 121 H -0.18 0.79 0.28 -0.55 8.24 8.59 3hrzA1 VAL 121 HA -0.40 0.11 0.86 -0.75 4.13 3.94 3hrzA1 VAL 121 HB -0.21 -0.03 0.19 -0.04 2.12 2.02 3hrzA1 VAL 121 HG13 -0.62 -0.01 -0.18 -0.04 0.97 0.12 3hrzA1 VAL 121 HG23 -1.39 0.03 -0.09 -0.04 0.95 -0.55 3hrzA1 LEU 122 H 0.10 0.15 0.09 -0.55 8.37 8.16 3hrzA1 LEU 122 HA 0.03 0.13 0.76 -0.75 4.35 4.51 3hrzA1 LEU 122 HB2 0.05 -0.08 0.09 -0.04 1.64 1.66 3hrzA1 LEU 122 HB3 -0.03 0.08 -0.00 -0.04 1.64 1.65 3hrzA1 LEU 122 HG 0.03 -0.00 -0.19 -0.04 1.64 1.44 3hrzA1 LEU 122 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 3hrzA1 LEU 122 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.75 3hrzA1 TYR 123 H -0.21 0.26 0.09 -0.55 8.29 7.89 3hrzA1 TYR 123 HA -0.06 0.29 0.90 -0.75 4.56 4.94 3hrzA1 TYR 123 HB2 -0.09 0.09 -0.06 -0.04 3.06 2.96 3hrzA1 TYR 123 HB3 -0.01 -0.04 -0.36 -0.04 2.98 2.53 3hrzA1 TYR 123 HD2 -0.06 0.02 -0.36 -0.04 7.15 6.71 3hrzA1 TYR 123 HE2 0.21 0.15 -0.15 -0.04 6.85 7.02 3hrzA1 ARG 124 H -0.10 0.74 0.32 -0.55 8.46 8.87 3hrzA1 ARG 124 HA -1.45 0.14 0.66 -0.75 4.34 2.94 3hrzA1 ARG 124 HB2 -0.27 -0.04 -0.00 -0.04 1.90 1.55 3hrzA1 ARG 124 HB3 -0.91 0.06 -0.14 -0.04 1.80 0.77 3hrzA1 ARG 124 HG2 -0.24 0.05 -0.04 -0.04 1.67 1.39 3hrzA1 ARG 124 HG3 -0.24 -0.00 -0.36 -0.04 1.67 1.03 3hrzA1 ARG 124 HD2 0.05 -0.00 -0.17 -0.04 3.22 3.06 3hrzA1 ARG 124 HD3 -0.02 -0.01 -0.10 -0.04 3.22 3.05 3hrzA1 VAL 125 H -1.73 0.24 0.03 -0.55 8.24 6.22 3hrzA1 VAL 125 HA -0.14 0.27 0.95 -0.75 4.13 4.46 3hrzA1 VAL 125 HB 0.20 -0.02 -0.01 -0.04 2.12 2.24 3hrzA1 VAL 125 HG13 0.02 -0.01 -0.26 -0.04 0.97 0.69 3hrzA1 VAL 125 HG23 0.02 -0.01 -0.26 -0.04 0.95 0.66 3hrzA1 PHE 126 H 0.16 0.75 0.27 -0.55 8.34 8.97 3hrzA1 PHE 126 HA 0.13 0.17 0.90 -0.75 4.62 5.07 3hrzA1 PHE 126 HB2 0.08 -0.02 0.02 -0.04 3.15 3.19 3hrzA1 PHE 126 HB3 0.08 0.06 -0.06 -0.04 3.06 3.10 3hrzA1 PHE 126 HD2 0.03 0.06 -0.09 -0.04 7.28 7.24 3hrzA1 PHE 126 HE2 0.00 -0.01 -0.09 -0.04 7.38 7.24 3hrzA1 PHE 126 HZ -0.00 -0.04 -0.08 -0.04 7.32 7.16 3hrzA1 SER 127 H 0.29 0.22 0.10 -0.55 8.46 8.53 3hrzA1 SER 127 HA 0.18 0.37 0.93 -0.75 4.49 5.22 3hrzA1 SER 127 HB2 0.10 0.01 -0.15 -0.04 3.95 3.87 3hrzA1 SER 127 HB3 0.15 -0.04 -0.06 -0.04 3.93 3.94 3hrzA1 MET 128 H 0.27 0.50 0.23 -0.55 8.47 8.91 3hrzA1 MET 128 HA 0.17 0.04 0.46 -0.75 4.52 4.43 3hrzA1 MET 128 HB2 0.36 -0.08 0.19 -0.04 2.15 2.58 3hrzA1 MET 128 HB3 0.23 0.05 0.05 -0.04 2.03 2.32 3hrzA1 MET 128 HG2 0.37 0.01 -0.02 -0.04 2.63 2.95 3hrzA1 MET 128 HG3 0.21 0.05 0.02 -0.04 2.56 2.79 3hrzA1 MET 128 HE3 0.16 0.01 0.01 -0.04 2.10 2.25 3hrzA1 ASP 129 H 0.18 0.09 -0.24 -0.55 8.40 7.88 3hrzA1 ASP 129 HA 0.16 0.13 0.85 -0.75 4.63 5.01 3hrzA1 ASP 129 HB2 0.11 0.06 0.11 -0.04 2.71 2.94 3hrzA1 ASP 129 HB3 0.12 0.02 0.04 -0.04 2.70 2.83 3hrzA1 HIS 130 H 0.21 0.14 -0.02 -0.55 8.41 8.19 3hrzA1 HIS 130 HA 0.10 0.25 0.73 -0.75 4.63 4.96 3hrzA1 HIS 130 HB2 0.12 0.04 -0.10 -0.04 3.26 3.27 3hrzA1 HIS 130 HB3 0.09 0.02 0.06 -0.04 3.20 3.32 3hrzA1 HIS 130 HD2 0.10 0.03 0.01 -0.04 6.97 7.07 3hrzA1 HIS 130 HE1 0.05 -0.03 -0.00 -0.04 7.75 7.73 3hrzA1 THR 138 HA 0.11 -0.02 0.27 -0.75 4.39 4.00 3hrzA1 THR 138 HB 0.01 -0.10 0.33 -0.04 4.32 4.52 3hrzA1 THR 138 HG23 0.03 -0.02 0.15 -0.04 1.22 1.35 3hrzA1 VAL 139 H -0.01 0.27 0.22 -0.55 8.24 8.17 3hrzA1 VAL 139 HA -0.17 0.21 0.63 -0.75 4.13 4.05 3hrzA1 VAL 139 HB -0.03 0.02 0.04 -0.04 2.12 2.11 3hrzA1 VAL 139 HG13 -0.07 -0.02 -0.30 -0.04 0.97 0.53 3hrzA1 VAL 139 HG23 -0.42 -0.01 -0.21 -0.04 0.95 0.27 3hrzA1 ILE 140 H -0.09 0.88 0.41 -0.55 8.25 8.90 3hrzA1 ILE 140 HA 0.00 0.18 0.95 -0.75 4.18 4.56 3hrzA1 ILE 140 HB -0.05 0.04 0.11 -0.04 1.89 1.95 3hrzA1 ILE 140 HG12 -0.04 -0.01 -0.06 -0.04 1.49 1.33 3hrzA1 ILE 140 HG13 -0.06 -0.04 -0.08 -0.04 1.21 0.98 3hrzA1 ILE 140 HG23 -0.02 -0.02 -0.24 -0.04 0.93 0.61 3hrzA1 ILE 140 HD13 -0.04 -0.01 -0.12 -0.04 0.88 0.68 3hrzA1 VAL 141 H 0.05 0.71 0.36 -0.55 8.24 8.81 3hrzA1 VAL 141 HA -0.04 0.36 1.13 -0.75 4.13 4.83 3hrzA1 VAL 141 HB 0.18 -0.01 0.10 -0.04 2.12 2.34 3hrzA1 VAL 141 HG13 -0.18 -0.01 -0.23 -0.04 0.97 0.50 3hrzA1 VAL 141 HG23 0.19 -0.01 -0.20 -0.04 0.95 0.89 3hrzA1 GLU 142 H -0.12 0.63 0.35 -0.55 8.60 8.91 3hrzA1 GLU 142 HA 0.06 0.30 1.07 -0.75 4.29 4.96 3hrzA1 GLU 142 HB2 -0.08 -0.04 0.06 -0.04 2.09 1.99 3hrzA1 GLU 142 HB3 -0.03 0.04 0.04 -0.04 1.99 2.00 3hrzA1 GLU 142 HG2 -0.01 -0.00 -0.04 -0.04 2.34 2.25 3hrzA1 GLU 142 HG3 -0.03 -0.02 -0.37 -0.04 2.34 1.87 3hrzA1 PHE 143 H 0.20 0.34 0.32 -0.55 8.34 8.65 3hrzA1 PHE 143 HA -0.06 0.40 1.11 -0.75 4.62 5.31 3hrzA1 PHE 143 HB2 -0.27 -0.10 0.11 -0.04 3.15 2.85 3hrzA1 PHE 143 HB3 -0.05 0.03 -0.04 -0.04 3.06 2.96 3hrzA1 PHE 143 HD2 -0.03 -0.02 -0.18 -0.04 7.28 7.01 3hrzA1 PHE 143 HE2 -0.23 0.00 -0.15 -0.04 7.38 6.96 3hrzA1 PHE 143 HZ -0.22 -0.00 -0.13 -0.04 7.32 6.93 3hrzA1 GLN 144 H -0.05 0.65 0.32 -0.55 8.47 8.85 3hrzA1 GLN 144 HA -0.14 0.28 0.97 -0.75 4.36 4.71 3hrzA1 GLN 144 HB2 -0.18 -0.01 -0.00 -0.04 2.15 1.93 3hrzA1 GLN 144 HB3 -0.17 -0.03 -0.26 -0.04 2.02 1.51 3hrzA1 GLN 144 HG2 -0.09 -0.02 -0.27 -0.04 2.40 1.98 3hrzA1 GLN 144 HG3 -0.11 -0.05 -0.40 -0.04 2.39 1.79 3hrzA1 GLN 144 HE21 -0.08 0.02 -0.11 -0.04 6.97 6.77 3hrzA1 GLN 144 HE22 -0.08 -0.04 -0.15 -0.04 7.69 7.39 3hrzA1 THR 145 H -0.44 0.50 0.22 -0.55 8.28 8.02 3hrzA1 THR 145 HA -2.21 0.16 0.47 -0.75 4.39 2.06 3hrzA1 THR 145 HB -0.70 0.05 0.16 -0.04 4.32 3.79 3hrzA1 THR 145 HG23 -0.56 0.07 0.04 -0.04 1.22 0.73 3hrzA1 PRO 146 HA -0.24 0.37 0.51 -0.51 4.44 4.58 3hrzA1 PRO 146 HB2 -0.13 -0.00 -0.05 -0.04 2.28 2.06 3hrzA1 PRO 146 HB3 -0.08 -0.06 0.05 -0.04 2.02 1.89 3hrzA1 PRO 146 HG2 -0.00 0.17 -0.58 -0.04 2.03 1.58 3hrzA1 PRO 146 HG3 -0.13 0.04 -0.74 -0.04 2.03 1.16 3hrzA1 PRO 146 HD2 -0.59 0.01 0.08 -0.04 3.68 3.14 3hrzA1 PRO 146 HD3 -2.19 0.15 0.02 -0.04 3.65 1.58 3hrzA1 GLU 147 H -0.26 0.02 -0.27 -0.55 8.60 7.54 3hrzA1 GLU 147 HA -0.10 0.19 0.59 -0.75 4.29 4.22 3hrzA1 GLU 147 HB2 -0.13 -0.09 -0.01 -0.04 2.09 1.82 3hrzA1 GLU 147 HB3 -0.08 0.04 0.09 -0.04 1.99 1.99 3hrzA1 GLU 147 HG2 -0.06 -0.01 0.01 -0.04 2.34 2.24 3hrzA1 GLU 147 HG3 -0.06 0.06 -0.00 -0.04 2.34 2.29 3hrzA1 GLY 148 H -0.23 0.44 -0.63 -0.55 8.43 7.46 3hrzA1 GLY 148 HA2 -0.15 0.11 0.15 -0.51 4.01 3.62 3hrzA1 GLY 148 HA3 -0.10 0.12 0.43 -0.51 4.01 3.95 3hrzA1 ILE 149 H -0.20 -0.07 -0.17 -0.55 8.25 7.26 3hrzA1 ILE 149 HA -0.08 0.17 0.60 -0.75 4.18 4.11 3hrzA1 ILE 149 HB -0.14 -0.10 0.02 -0.04 1.89 1.62 3hrzA1 ILE 149 HG12 -0.13 -0.13 -0.22 -0.04 1.49 0.98 3hrzA1 ILE 149 HG13 -0.08 -0.00 -0.06 -0.04 1.21 1.03 3hrzA1 ILE 149 HG23 -0.05 0.05 -0.08 -0.04 0.93 0.81 3hrzA1 ILE 149 HD13 -0.06 0.04 -0.15 -0.04 0.88 0.66 3hrzA1 LEU 150 H -0.06 0.17 0.18 -0.55 8.37 8.11 3hrzA1 LEU 150 HA -0.05 0.20 0.75 -0.75 4.35 4.49 3hrzA1 LEU 150 HB2 -0.04 0.05 0.10 -0.04 1.64 1.71 3hrzA1 LEU 150 HB3 -0.03 -0.04 0.18 -0.04 1.64 1.72 3hrzA1 LEU 150 HG 0.00 -0.05 -0.27 -0.04 1.64 1.27 3hrzA1 LEU 150 HD13 -0.01 0.06 0.01 -0.04 0.93 0.95 3hrzA1 LEU 150 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.77 3hrzA1 VAL 151 H 0.02 0.64 0.40 -0.55 8.24 8.76 3hrzA1 VAL 151 HA 0.05 0.23 1.05 -0.75 4.13 4.70 3hrzA1 VAL 151 HB 0.19 -0.02 0.11 -0.04 2.12 2.36 3hrzA1 VAL 151 HG13 0.01 -0.00 -0.22 -0.04 0.97 0.72 3hrzA1 VAL 151 HG23 0.19 0.01 -0.13 -0.04 0.95 0.99 3hrzA1 SER 152 H 0.07 0.30 0.26 -0.55 8.46 8.54 3hrzA1 SER 152 HA 0.08 0.12 0.63 -0.75 4.49 4.57 3hrzA1 SER 152 HB2 0.11 0.10 -0.15 -0.04 3.95 3.97 3hrzA1 SER 152 HB3 0.09 -0.13 0.07 -0.04 3.93 3.92 3hrzA1 SER 153 H 0.04 0.23 0.10 -0.55 8.46 8.29 3hrzA1 SER 153 HA 0.05 0.31 0.84 -0.75 4.49 4.92 3hrzA1 SER 153 HB2 0.01 0.01 -0.18 -0.04 3.95 3.75 3hrzA1 SER 153 HB3 0.01 -0.03 0.08 -0.04 3.93 3.94 3hrzA1 ASN 154 H 0.05 0.59 0.28 -0.55 8.53 8.91 3hrzA1 ASN 154 HA -0.00 0.11 0.98 -0.75 4.76 5.10 3hrzA1 ASN 154 HB2 0.12 -0.01 0.02 -0.04 2.88 2.97 3hrzA1 ASN 154 HB3 0.02 0.12 -0.07 -0.04 2.79 2.82 3hrzA1 ASN 154 HD21 -0.09 -0.04 -0.01 -0.04 7.03 6.85 3hrzA1 ASN 154 HD22 -0.07 0.01 0.14 -0.04 7.74 7.78 3hrzA1 SER 155 H 0.00 0.13 0.18 -0.55 8.46 8.22 3hrzA1 SER 155 HA 0.02 0.26 0.83 -0.75 4.49 4.85 3hrzA1 SER 155 HB2 0.00 -0.06 0.16 -0.04 3.95 4.02 3hrzA1 SER 155 HB3 0.02 0.05 -0.04 -0.04 3.93 3.92 3hrzA1 VAL 156 H 0.07 0.74 0.38 -0.55 8.24 8.88 3hrzA1 VAL 156 HA 0.12 0.16 1.02 -0.75 4.13 4.68 3hrzA1 VAL 156 HB 0.15 0.13 0.07 -0.04 2.12 2.43 3hrzA1 VAL 156 HG13 0.31 0.03 -0.17 -0.04 0.97 1.09 3hrzA1 VAL 156 HG23 0.24 -0.01 -0.23 -0.04 0.95 0.92 3hrzA1 ASP 157 H 0.03 0.23 0.23 -0.55 8.40 8.35 3hrzA1 ASP 157 HA 0.01 0.14 0.82 -0.75 4.63 4.85 3hrzA1 ASP 157 HB2 0.02 0.09 0.13 -0.04 2.71 2.90 3hrzA1 ASP 157 HB3 0.02 0.06 0.23 -0.04 2.70 2.98 3hrzA1 LEU 158 H 0.03 0.20 0.10 -0.55 8.37 8.15 3hrzA1 LEU 158 HA -0.02 0.13 0.31 -0.75 4.35 4.02 3hrzA1 LEU 158 HB2 0.25 -0.02 0.09 -0.04 1.64 1.92 3hrzA1 LEU 158 HB3 0.26 0.06 0.18 -0.04 1.64 2.10 3hrzA1 LEU 158 HG 0.01 -0.01 0.01 -0.04 1.64 1.60 3hrzA1 LEU 158 HD13 -0.07 -0.00 -0.07 -0.04 0.93 0.75 3hrzA1 LEU 158 HD23 0.19 0.05 -0.17 -0.04 0.89 0.92 3hrzA1 ASN 159 H -0.15 -0.07 -0.88 -0.55 8.53 6.88 3hrzA1 ASN 159 HA -0.04 0.23 0.91 -0.75 4.76 5.09 3hrzA1 ASN 159 HB2 -0.01 -0.03 0.00 -0.04 2.88 2.79 3hrzA1 ASN 159 HB3 -0.00 0.01 0.02 -0.04 2.79 2.78 3hrzA1 ASN 159 HD21 0.04 0.02 -0.05 -0.04 7.03 7.00 3hrzA1 ASN 159 HD22 0.03 -0.00 -0.03 -0.04 7.74 7.69 3hrzA1 PHE 160 H -0.33 0.26 0.03 -0.55 8.34 7.75 3hrzA1 PHE 160 HA -0.27 0.17 0.96 -0.75 4.62 4.72 3hrzA1 PHE 160 HB2 -0.15 -0.00 -0.14 -0.04 3.15 2.81 3hrzA1 PHE 160 HB3 -0.13 -0.07 0.11 -0.04 3.06 2.93 3hrzA1 PHE 160 HD2 -0.08 -0.03 -0.15 -0.04 7.28 6.98 3hrzA1 PHE 160 HE2 -1.20 -0.03 -0.07 -0.04 7.38 6.04 3hrzA1 PHE 160 HZ -0.83 -0.03 -0.02 -0.04 7.32 6.40 3hrzA1 PHE 161 H -0.58 0.21 0.17 -0.55 8.34 7.58 3hrzA1 PHE 161 HA -0.01 0.16 0.92 -0.75 4.62 4.93 3hrzA1 PHE 161 HB2 -0.57 0.08 0.06 -0.04 3.15 2.68 3hrzA1 PHE 161 HB3 -0.85 0.00 -0.04 -0.04 3.06 2.13 3hrzA1 PHE 161 HD2 -0.11 0.02 -0.10 -0.04 7.28 7.06 3hrzA1 PHE 161 HE2 -0.08 0.06 -0.16 -0.04 7.38 7.15 3hrzA1 PHE 161 HZ -0.10 0.31 0.05 -0.04 7.32 7.54 3hrzA1 TRP 162 H 0.41 0.17 0.10 -0.55 7.97 8.11 3hrzA1 TRP 162 HA -0.10 0.19 0.88 -0.75 4.62 4.84 3hrzA1 TRP 162 HB2 0.16 -0.04 0.11 -0.04 3.23 3.42 3hrzA1 TRP 162 HB3 0.10 0.10 -0.03 -0.04 3.23 3.35 3hrzA1 TRP 162 HD1 0.23 0.00 -0.11 -0.04 7.22 7.30 3hrzA1 TRP 162 HE1 0.25 -0.01 -0.06 -0.04 10.20 10.34 3hrzA1 TRP 162 HE3 0.07 0.06 0.00 -0.04 7.59 7.68 3hrzA1 TRP 162 HZ2 0.02 -0.02 -0.02 -0.04 7.44 7.38 3hrzA1 TRP 162 HZ3 0.06 -0.02 -0.00 -0.04 7.13 7.13 3hrzA1 TRP 162 HH2 0.05 -0.03 -0.00 -0.04 7.19 7.16 3hrzA1 PRO 163 HA 0.10 0.13 0.43 -0.51 4.44 4.59 3hrzA1 PRO 163 HB2 0.00 -0.03 -0.12 -0.04 2.28 2.10 3hrzA1 PRO 163 HB3 -0.02 0.00 -0.05 -0.04 2.02 1.90 3hrzA1 PRO 163 HG2 -0.08 0.01 0.05 -0.04 2.03 1.98 3hrzA1 PRO 163 HG3 -0.13 0.04 0.07 -0.04 2.03 1.96 3hrzA1 PRO 163 HD2 -0.04 0.06 0.21 -0.04 3.68 3.88 3hrzA1 PRO 163 HD3 -0.30 0.32 0.30 -0.04 3.65 3.93 3hrzA1 TYR 164 H 0.15 0.49 0.26 -0.55 8.29 8.65 3hrzA1 TYR 164 HA -0.17 0.18 0.94 -0.75 4.56 4.76 3hrzA1 TYR 164 HB2 -1.03 0.05 0.02 -0.04 3.06 2.07 3hrzA1 TYR 164 HB3 -0.61 -0.04 0.14 -0.04 2.98 2.43 3hrzA1 TYR 164 HD2 -0.45 -0.02 -0.13 -0.04 7.15 6.51 3hrzA1 TYR 164 HE2 -0.22 0.00 -0.13 -0.04 6.85 6.46 3hrzA1 ASN 165 H -0.49 0.21 -0.01 -0.55 8.53 7.70 3hrzA1 ASN 165 HA -0.25 0.06 0.53 -0.75 4.76 4.34 3hrzA1 ASN 165 HB2 -0.24 -0.02 0.03 -0.04 2.88 2.62 3hrzA1 ASN 165 HB3 -0.16 0.06 -0.16 -0.04 2.79 2.50 3hrzA1 ASN 165 HD21 -0.05 0.00 -0.15 -0.04 7.03 6.80 3hrzA1 ASN 165 HD22 -0.09 0.02 -0.17 -0.04 7.74 7.46 3hrzA1 LEU 166 H -0.24 0.61 0.15 -0.55 8.37 8.34 3hrzA1 LEU 166 HA -0.24 0.07 0.45 -0.75 4.35 3.87 3hrzA1 LEU 166 HB2 -0.13 -0.07 0.21 -0.04 1.64 1.61 3hrzA1 LEU 166 HB3 -0.14 0.00 0.01 -0.04 1.64 1.47 3hrzA1 LEU 166 HG -0.29 0.05 0.01 -0.04 1.64 1.37 3hrzA1 LEU 166 HD13 -0.17 -0.00 -0.15 -0.04 0.93 0.56 3hrzA1 LEU 166 HD23 -0.58 -0.01 -0.09 -0.04 0.89 0.16 3hrzA1 PRO 167 HA -0.04 0.09 0.43 -0.51 4.44 4.42 3hrzA1 PRO 167 HB2 0.06 0.15 -0.18 -0.04 2.28 2.27 3hrzA1 PRO 167 HB3 0.02 -0.00 0.11 -0.04 2.02 2.11 3hrzA1 PRO 167 HG2 0.16 0.04 0.08 -0.04 2.03 2.27 3hrzA1 PRO 167 HG3 0.05 0.08 0.09 -0.04 2.03 2.20 3hrzA1 PRO 167 HD2 0.07 0.04 0.13 -0.04 3.68 3.88 3hrzA1 PRO 167 HD3 -0.03 0.22 0.24 -0.04 3.65 4.04 3hrzA1 ASP 168 H 0.00 0.12 0.12 -0.55 8.40 8.10 3hrzA1 ASP 168 HA 0.01 0.11 0.50 -0.75 4.63 4.49 3hrzA1 ASP 168 HB2 0.00 -0.04 0.11 -0.04 2.71 2.75 3hrzA1 ASP 168 HB3 0.01 0.02 -0.04 -0.04 2.70 2.65 3hrzA1 LEU 169 H 0.03 0.05 -0.06 -0.55 8.37 7.85 3hrzA1 LEU 169 HA 0.05 0.16 0.78 -0.75 4.35 4.59 3hrzA1 LEU 169 HB2 0.04 -0.04 0.17 -0.04 1.64 1.77 3hrzA1 LEU 169 HB3 0.05 0.03 0.02 -0.04 1.64 1.70 3hrzA1 LEU 169 HG 0.03 -0.07 -0.10 -0.04 1.64 1.45 3hrzA1 LEU 169 HD13 0.02 -0.00 0.00 -0.04 0.93 0.91 3hrzA1 LEU 169 HD23 0.03 0.03 0.00 -0.04 0.89 0.91 3hrzA1 VAL 170 H 0.10 0.33 -0.03 -0.55 8.24 8.08 3hrzA1 VAL 170 HA 0.20 0.13 0.83 -0.75 4.13 4.53 3hrzA1 VAL 170 HB 0.10 0.15 -0.47 -0.04 2.12 1.86 3hrzA1 VAL 170 HG13 0.12 0.00 -0.26 -0.04 0.97 0.80 3hrzA1 VAL 170 HG23 0.32 0.02 -0.03 -0.04 0.95 1.23 3hrzA1 SER 171 H 0.35 0.11 0.10 -0.55 8.46 8.47 3hrzA1 SER 171 HA 0.14 0.03 0.55 -0.75 4.49 4.45 3hrzA1 SER 171 HB2 0.05 -0.02 0.11 -0.04 3.95 4.05 3hrzA1 SER 171 HB3 0.07 -0.04 0.16 -0.04 3.93 4.08 3hrzA1 LEU 172 H 0.14 0.06 0.23 -0.55 8.37 8.25 3hrzA1 LEU 172 HA 0.26 0.18 0.66 -0.75 4.35 4.70 3hrzA1 LEU 172 HB2 0.10 -0.06 0.11 -0.04 1.64 1.75 3hrzA1 LEU 172 HB3 0.13 0.06 0.18 -0.04 1.64 1.97 3hrzA1 LEU 172 HG 0.11 0.02 0.10 -0.04 1.64 1.84 3hrzA1 LEU 172 HD13 0.08 -0.03 0.06 -0.04 0.93 1.00 3hrzA1 LEU 172 HD23 0.14 -0.00 -0.18 -0.04 0.89 0.80 3hrzA1 GLY 173 H 0.21 0.58 0.40 -0.55 8.43 9.08 3hrzA1 GLY 173 HA2 0.11 0.00 0.37 -0.51 4.01 3.99 3hrzA1 GLY 173 HA3 0.09 0.20 0.95 -0.51 4.01 4.73 3hrzA1 THR 174 H 0.05 0.16 0.16 -0.55 8.28 8.11 3hrzA1 THR 174 HA 0.12 0.13 0.68 -0.75 4.39 4.57 3hrzA1 THR 174 HB 0.01 -0.00 0.19 -0.04 4.32 4.48 3hrzA1 THR 174 HG23 -0.02 0.02 -0.14 -0.04 1.22 1.03 3hrzA1 TRP 175 H 0.01 0.68 0.44 -0.55 7.97 8.56 3hrzA1 TRP 175 HA -0.27 0.14 0.60 -0.75 4.62 4.33 3hrzA1 TRP 175 HB2 -1.97 0.02 0.07 -0.04 3.23 1.30 3hrzA1 TRP 175 HB3 -0.78 0.02 0.03 -0.04 3.23 2.45 3hrzA1 TRP 175 HD1 -0.10 0.13 -0.15 -0.04 7.22 7.05 3hrzA1 TRP 175 HE1 0.06 0.48 0.01 -0.04 10.20 10.71 3hrzA1 TRP 175 HE3 0.12 0.04 -0.16 -0.04 7.59 7.55 3hrzA1 TRP 175 HZ2 0.11 -0.11 0.03 -0.04 7.44 7.44 3hrzA1 TRP 175 HZ3 -0.02 -0.03 -0.17 -0.04 7.13 6.87 3hrzA1 TRP 175 HH2 0.18 -0.01 -0.03 -0.04 7.19 7.29 3hrzA1 ARG 176 H -0.16 0.51 0.29 -0.55 8.46 8.54 3hrzA1 ARG 176 HA -0.35 0.30 1.08 -0.75 4.34 4.61 3hrzA1 ARG 176 HB2 -0.21 -0.10 0.04 -0.04 1.90 1.59 3hrzA1 ARG 176 HB3 -0.35 0.05 -0.08 -0.04 1.80 1.39 3hrzA1 ARG 176 HG2 -0.27 0.05 -0.13 -0.04 1.67 1.27 3hrzA1 ARG 176 HG3 -0.08 -0.00 -0.38 -0.04 1.67 1.16 3hrzA1 ARG 176 HD2 -0.11 -0.04 -0.11 -0.04 3.22 2.93 3hrzA1 ARG 176 HD3 -0.15 -0.00 -0.11 -0.04 3.22 2.91 3hrzA1 ILE 177 H -0.32 0.62 0.23 -0.55 8.25 8.23 3hrzA1 ILE 177 HA -0.59 0.36 1.04 -0.75 4.18 4.24 3hrzA1 ILE 177 HB -0.31 -0.09 0.02 -0.04 1.89 1.48 3hrzA1 ILE 177 HG12 -1.19 0.03 -0.14 -0.04 1.49 0.15 3hrzA1 ILE 177 HG13 -0.03 -0.03 -0.27 -0.04 1.21 0.84 3hrzA1 ILE 177 HG23 -0.73 -0.00 -0.19 -0.04 0.93 -0.04 3hrzA1 ILE 177 HD13 -0.34 -0.01 -0.21 -0.04 0.88 0.27 3hrzA1 VAL 178 H -0.28 0.61 0.30 -0.55 8.24 8.32 3hrzA1 VAL 178 HA -0.18 0.34 1.13 -0.75 4.13 4.67 3hrzA1 VAL 178 HB -0.13 -0.09 0.06 -0.04 2.12 1.93 3hrzA1 VAL 178 HG13 -0.09 0.01 -0.22 -0.04 0.97 0.62 3hrzA1 VAL 178 HG23 -0.18 0.01 -0.24 -0.04 0.95 0.49 3hrzA1 ALA 179 H -0.05 0.66 0.32 -0.55 8.40 8.79 3hrzA1 ALA 179 HA -0.07 0.39 1.14 -0.75 4.34 5.05 3hrzA1 ALA 179 HB3 -0.03 -0.03 -0.04 -0.04 1.41 1.26 3hrzA1 LYS 180 H -0.09 0.66 0.33 -0.55 8.42 8.77 3hrzA1 LYS 180 HA -0.06 0.05 0.79 -0.75 4.32 4.34 3hrzA1 LYS 180 HB2 0.01 0.27 0.14 -0.04 1.87 2.25 3hrzA1 LYS 180 HB3 -0.03 -0.02 -0.20 -0.04 1.79 1.49 3hrzA1 LYS 180 HG2 -0.05 -0.02 -0.05 -0.04 1.46 1.30 3hrzA1 LYS 180 HG3 -0.03 -0.04 -0.35 -0.04 1.46 1.00 3hrzA1 LYS 180 HD2 -0.03 0.01 -0.14 -0.04 1.69 1.49 3hrzA1 LYS 180 HD3 -0.04 -0.11 -0.12 -0.04 1.68 1.36 3hrzA1 LYS 180 HE2 -0.03 -0.24 -0.03 -0.04 2.99 2.65 3hrzA1 LYS 180 HE3 -0.00 0.50 0.08 -0.04 2.99 3.53 3hrzA1 TYR 181 H 0.11 0.13 0.13 -0.55 8.29 8.12 3hrzA1 TYR 181 HA -0.00 0.17 0.81 -0.75 4.56 4.78 3hrzA1 TYR 181 HB2 0.04 0.00 0.11 -0.04 3.06 3.17 3hrzA1 TYR 181 HB3 0.05 0.11 0.12 -0.04 2.98 3.22 3hrzA1 TYR 181 HD2 -0.00 0.08 0.05 -0.04 7.15 7.24 3hrzA1 TYR 181 HE2 -0.04 0.09 -0.16 -0.04 6.85 6.70 3hrzA1 GLU 182 H 0.04 0.28 0.21 -0.55 8.60 8.58 3hrzA1 GLU 182 HA -0.11 0.04 0.49 -0.75 4.29 3.95 3hrzA1 GLU 182 HB2 -0.46 -0.04 0.04 -0.04 2.09 1.59 3hrzA1 GLU 182 HB3 -0.14 0.01 0.08 -0.04 1.99 1.89 3hrzA1 GLU 182 HG2 -0.03 0.15 0.12 -0.04 2.34 2.53 3hrzA1 GLU 182 HG3 -0.14 -0.01 0.02 -0.04 2.34 2.18 3hrzA1 HIS 183 H -0.18 0.12 0.14 -0.55 8.41 7.94 3hrzA1 HIS 183 HA -0.17 -0.03 0.29 -0.75 4.63 3.96 3hrzA1 HIS 183 HB2 -0.53 0.32 0.31 -0.04 3.26 3.32 3hrzA1 HIS 183 HB3 -0.77 -0.01 0.15 -0.04 3.20 2.52 3hrzA1 HIS 183 HD2 -0.07 0.13 -0.09 -0.04 6.97 6.89 3hrzA1 HIS 183 HE1 -0.05 0.01 -0.00 -0.04 7.75 7.66 3hrzA1 SER 184 H 0.02 0.38 -0.26 -0.55 8.46 8.05 3hrzA1 SER 184 HA 0.10 0.15 0.93 -0.75 4.49 4.92 3hrzA1 SER 184 HB2 0.20 -0.01 -0.24 -0.04 3.95 3.87 3hrzA1 SER 184 HB3 0.13 0.17 0.10 -0.04 3.93 4.29 3hrzA1 PRO 185 HA 0.02 0.07 0.48 -0.51 4.44 4.49 3hrzA1 PRO 185 HB2 0.04 0.02 -0.04 -0.04 2.28 2.26 3hrzA1 PRO 185 HB3 0.03 0.00 0.09 -0.04 2.02 2.10 3hrzA1 PRO 185 HG2 0.06 0.04 0.11 -0.04 2.03 2.19 3hrzA1 PRO 185 HG3 0.03 0.06 0.07 -0.04 2.03 2.14 3hrzA1 PRO 185 HD2 0.09 -0.02 0.25 -0.04 3.68 3.96 3hrzA1 PRO 185 HD3 0.08 0.34 0.38 -0.04 3.65 4.42 3hrzA1 GLU 186 H 0.07 -0.03 -0.16 -0.55 8.60 7.93 3hrzA1 GLU 186 HA 0.04 0.15 0.72 -0.75 4.29 4.45 3hrzA1 GLU 186 HB2 0.08 -0.11 0.04 -0.04 2.09 2.05 3hrzA1 GLU 186 HB3 0.07 0.05 0.03 -0.04 1.99 2.10 3hrzA1 GLU 186 HG2 0.08 0.07 0.02 -0.04 2.34 2.47 3hrzA1 GLU 186 HG3 0.07 0.06 0.04 -0.04 2.34 2.47 3hrzA1 ASN 187 H 0.04 0.36 0.23 -0.55 8.53 8.61 3hrzA1 ASN 187 HA 0.03 0.05 0.45 -0.75 4.76 4.52 3hrzA1 ASN 187 HB2 -0.04 0.02 -0.03 -0.04 2.88 2.79 3hrzA1 ASN 187 HB3 -0.01 0.22 -0.08 -0.04 2.79 2.87 3hrzA1 ASN 187 HD21 -0.03 -0.04 -0.17 -0.04 7.03 6.75 3hrzA1 ASN 187 HD22 -0.02 0.12 -0.34 -0.04 7.74 7.46 3hrzA1 TYR 188 H 0.05 0.62 0.34 -0.55 8.29 8.75 3hrzA1 TYR 188 HA -0.06 0.20 0.94 -0.75 4.56 4.89 3hrzA1 TYR 188 HB2 -0.17 0.08 0.13 -0.04 3.06 3.06 3hrzA1 TYR 188 HB3 -0.12 -0.14 0.07 -0.04 2.98 2.75 3hrzA1 TYR 188 HD2 -0.08 -0.03 -0.07 -0.04 7.15 6.93 3hrzA1 TYR 188 HE2 0.14 0.02 0.01 -0.04 6.85 6.98 3hrzA1 THR 189 H -0.62 0.24 0.14 -0.55 8.28 7.48 3hrzA1 THR 189 HA -0.33 0.32 1.23 -0.75 4.39 4.85 3hrzA1 THR 189 HB -0.35 -0.02 0.09 -0.04 4.32 4.00 3hrzA1 THR 189 HG23 -0.74 -0.00 -0.16 -0.04 1.22 0.27 3hrzA1 ALA 190 H -0.34 0.66 0.36 -0.55 8.40 8.53 3hrzA1 ALA 190 HA -0.25 0.21 0.86 -0.75 4.34 4.41 3hrzA1 ALA 190 HB3 0.06 -0.01 0.05 -0.04 1.41 1.47 3hrzA1 TYR 191 H -0.05 0.23 0.21 -0.55 8.29 8.12 3hrzA1 TYR 191 HA -0.28 0.33 1.03 -0.75 4.56 4.89 3hrzA1 TYR 191 HB2 -1.45 -0.08 0.02 -0.04 3.06 1.51 3hrzA1 TYR 191 HB3 -0.77 0.03 0.02 -0.04 2.98 2.22 3hrzA1 TYR 191 HD2 -0.20 0.06 -0.09 -0.04 7.15 6.88 3hrzA1 TYR 191 HE2 -0.12 0.03 -0.10 -0.04 6.85 6.62 3hrzA1 PHE 192 H -0.29 0.55 0.21 -0.55 8.34 8.26 3hrzA1 PHE 192 HA 0.21 0.16 0.35 -0.75 4.62 4.58 3hrzA1 PHE 192 HB2 0.44 0.00 -0.15 -0.04 3.15 3.40 3hrzA1 PHE 192 HB3 0.23 0.10 -0.01 -0.04 3.06 3.34 3hrzA1 PHE 192 HD2 0.03 0.05 -0.44 -0.04 7.28 6.89 3hrzA1 PHE 192 HE2 -0.43 0.01 -0.24 -0.04 7.38 6.68 3hrzA1 PHE 192 HZ 0.04 -0.01 -0.15 -0.04 7.32 7.16 3hrzA1 ASP 193 H 0.45 0.65 0.32 -0.55 8.40 9.27 3hrzA1 ASP 193 HA 0.24 0.19 0.84 -0.75 4.63 5.14 3hrzA1 ASP 193 HB2 0.21 0.02 0.16 -0.04 2.71 3.07 3hrzA1 ASP 193 HB3 0.17 -0.00 -0.09 -0.04 2.70 2.74 3hrzA1 VAL 194 H 0.28 0.67 0.36 -0.55 8.24 9.00 3hrzA1 VAL 194 HA 0.28 0.35 0.95 -0.75 4.13 4.96 3hrzA1 VAL 194 HB 0.28 0.05 0.21 -0.04 2.12 2.62 3hrzA1 VAL 194 HG13 0.12 -0.02 -0.25 -0.04 0.97 0.78 3hrzA1 VAL 194 HG23 -0.20 -0.01 -0.18 -0.04 0.95 0.52 3hrzA1 ARG 195 H 0.28 0.80 0.32 -0.55 8.46 9.31 3hrzA1 ARG 195 HA 0.16 0.08 0.83 -0.75 4.34 4.66 3hrzA1 ARG 195 HB2 0.29 -0.00 -0.18 -0.04 1.90 1.96 3hrzA1 ARG 195 HB3 0.16 0.01 -0.07 -0.04 1.80 1.86 3hrzA1 ARG 195 HG2 0.16 -0.13 -0.68 -0.04 1.67 0.98 3hrzA1 ARG 195 HG3 0.07 0.03 -0.17 -0.04 1.67 1.56 3hrzA1 ARG 195 HD2 0.08 0.01 -0.02 -0.04 3.22 3.25 3hrzA1 ARG 195 HD3 0.12 0.07 0.09 -0.04 3.22 3.46 3hrzA1 LYS 196 H 0.12 0.15 0.11 -0.55 8.42 8.25 3hrzA1 LYS 196 HA 0.03 0.15 0.86 -0.75 4.32 4.60 3hrzA1 LYS 196 HB2 0.06 -0.02 0.25 -0.04 1.87 2.12 3hrzA1 LYS 196 HB3 0.03 0.02 0.11 -0.04 1.79 1.91 3hrzA1 LYS 196 HG2 0.04 0.07 0.02 -0.04 1.46 1.56 3hrzA1 LYS 196 HG3 0.07 -0.05 0.04 -0.04 1.46 1.49 3hrzA1 LYS 196 HD2 0.04 -0.02 0.06 -0.04 1.69 1.73 3hrzA1 LYS 196 HD3 0.03 0.00 0.04 -0.04 1.68 1.71 3hrzA1 LYS 196 HE2 0.04 0.05 0.03 -0.04 2.99 3.07 3hrzA1 LYS 196 HE3 0.05 0.00 0.03 -0.04 2.99 3.04 3hrzA1 TYR 197 H -0.13 0.33 0.09 -0.55 8.29 8.03 3hrzA1 TYR 197 HA 0.01 0.18 0.93 -0.75 4.56 4.93 3hrzA1 TYR 197 HB2 0.00 0.07 -0.03 -0.04 3.06 3.07 3hrzA1 TYR 197 HB3 0.02 -0.05 -0.31 -0.04 2.98 2.60 3hrzA1 TYR 197 HD2 0.01 0.05 -0.45 -0.04 7.15 6.73 3hrzA1 TYR 197 HE2 -0.01 -0.08 -0.41 -0.04 6.85 6.31 3hrzA1 VAL 198 H 0.14 0.24 0.17 -0.55 8.24 8.24 3hrzA1 VAL 198 HA -0.07 0.16 0.77 -0.75 4.13 4.23 3hrzA1 VAL 198 HB 0.01 0.00 0.09 -0.04 2.12 2.18 3hrzA1 VAL 198 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.78 3hrzA1 VAL 198 HG23 0.05 0.01 -0.14 -0.04 0.95 0.83 3hrzA1 LEU 199 H 0.06 0.09 0.09 -0.55 8.37 8.07 3hrzA1 LEU 199 HA 0.11 0.14 0.42 -0.75 4.35 4.26 3hrzA1 LEU 199 HB2 0.04 -0.04 0.09 -0.04 1.64 1.69 3hrzA1 LEU 199 HB3 0.03 0.06 -0.02 -0.04 1.64 1.67 3hrzA1 LEU 199 HG 0.08 -0.01 0.05 -0.04 1.64 1.72 3hrzA1 LEU 199 HD13 0.01 -0.03 0.01 -0.04 0.93 0.89 3hrzA1 LEU 199 HD23 0.15 0.00 -0.15 -0.04 0.89 0.85 3hrzA1 PRO 200 HA 0.01 0.07 0.57 -0.51 4.44 4.58 3hrzA1 PRO 200 HB2 -0.28 0.00 0.05 -0.04 2.28 2.01 3hrzA1 PRO 200 HB3 -0.22 0.09 0.15 -0.04 2.02 2.01 3hrzA1 PRO 200 HG2 -0.16 0.07 0.09 -0.04 2.03 1.99 3hrzA1 PRO 200 HG3 -0.11 0.09 0.14 -0.04 2.03 2.12 3hrzA1 PRO 200 HD2 -0.04 0.07 0.19 -0.04 3.68 3.85 3hrzA1 PRO 200 HD3 -0.01 0.19 0.28 -0.04 3.65 4.07 3hrzA1 SER 201 H 0.13 0.12 0.14 -0.55 8.46 8.30 3hrzA1 SER 201 HA 0.15 0.16 0.68 -0.75 4.49 4.72 3hrzA1 SER 201 HB2 0.34 -0.06 0.12 -0.04 3.95 4.32 3hrzA1 SER 201 HB3 0.20 0.08 0.06 -0.04 3.93 4.23 3hrzA1 PHE 202 H -0.14 0.18 -0.12 -0.55 8.34 7.70 3hrzA1 PHE 202 HA -0.05 0.03 0.86 -0.75 4.62 4.71 3hrzA1 PHE 202 HB2 -0.30 0.19 -0.40 -0.04 3.15 2.59 3hrzA1 PHE 202 HB3 -0.33 -0.07 -0.37 -0.04 3.06 2.25 3hrzA1 PHE 202 HD2 -0.08 0.02 -0.33 -0.04 7.28 6.86 3hrzA1 PHE 202 HE2 -0.04 -0.02 -0.34 -0.04 7.38 6.94 3hrzA1 PHE 202 HZ -0.03 0.16 -0.29 -0.04 7.32 7.13 3hrzA1 GLU 203 H 0.07 0.82 0.25 -0.55 8.60 9.20 3hrzA1 GLU 203 HA -0.13 0.16 0.84 -0.75 4.29 4.41 3hrzA1 GLU 203 HB2 -0.02 0.02 -0.07 -0.04 2.09 1.97 3hrzA1 GLU 203 HB3 0.00 0.01 -0.02 -0.04 1.99 1.95 3hrzA1 GLU 203 HG2 0.01 -0.05 -0.47 -0.04 2.34 1.79 3hrzA1 GLU 203 HG3 -0.01 0.07 -0.21 -0.04 2.34 2.16 3hrzA1 VAL 204 H -0.06 0.24 0.11 -0.55 8.24 7.99 3hrzA1 VAL 204 HA 0.05 0.32 1.07 -0.75 4.13 4.81 3hrzA1 VAL 204 HB -0.02 0.00 0.03 -0.04 2.12 2.08 3hrzA1 VAL 204 HG13 0.02 -0.00 -0.30 -0.04 0.97 0.64 3hrzA1 VAL 204 HG23 0.12 -0.02 -0.26 -0.04 0.95 0.75 3hrzA1 ARG 205 H 0.01 0.79 0.31 -0.55 8.46 9.01 3hrzA1 ARG 205 HA -0.01 0.17 0.95 -0.75 4.34 4.69 3hrzA1 ARG 205 HB2 -0.00 -0.03 0.09 -0.04 1.90 1.91 3hrzA1 ARG 205 HB3 -0.00 0.05 -0.01 -0.04 1.80 1.80 3hrzA1 ARG 205 HG2 -0.00 0.04 -0.07 -0.04 1.67 1.60 3hrzA1 ARG 205 HG3 0.00 -0.08 -0.32 -0.04 1.67 1.23 3hrzA1 ARG 205 HD2 0.00 -0.00 -0.09 -0.04 3.22 3.09 3hrzA1 ARG 205 HD3 0.00 -0.02 -0.12 -0.04 3.22 3.04 3hrzA1 LEU 206 H -0.00 0.22 0.15 -0.55 8.37 8.19 3hrzA1 LEU 206 HA -0.00 0.31 0.93 -0.75 4.35 4.84 3hrzA1 LEU 206 HB2 0.01 0.02 0.03 -0.04 1.64 1.65 3hrzA1 LEU 206 HB3 0.01 -0.02 -0.10 -0.04 1.64 1.50 3hrzA1 LEU 206 HG -0.01 0.00 -0.36 -0.04 1.64 1.24 3hrzA1 LEU 206 HD13 -0.01 0.01 -0.30 -0.04 0.93 0.59 3hrzA1 LEU 206 HD23 -0.00 0.03 -0.29 -0.04 0.89 0.58 3hrzA1 GLN 207 H -0.01 0.52 0.20 -0.55 8.47 8.64 3hrzA1 GLN 207 HA -0.00 0.22 0.91 -0.75 4.36 4.73 3hrzA1 GLN 207 HB2 -0.01 -0.00 -0.11 -0.04 2.15 1.98 3hrzA1 GLN 207 HB3 -0.02 -0.07 0.12 -0.04 2.02 2.00 3hrzA1 GLN 207 HG2 -0.03 -0.08 -0.07 -0.04 2.40 2.18 3hrzA1 GLN 207 HG3 -0.04 0.27 -0.24 -0.04 2.39 2.35 3hrzA1 GLN 207 HE21 -0.00 -0.06 -0.00 -0.04 6.97 6.87 3hrzA1 GLN 207 HE22 -0.01 0.15 -0.02 -0.04 7.69 7.77 3hrzA1 PRO 208 HA -0.16 0.16 0.69 -0.51 4.44 4.62 3hrzA1 PRO 208 HB2 0.12 0.26 0.06 -0.04 2.28 2.69 3hrzA1 PRO 208 HB3 0.25 -0.03 0.06 -0.04 2.02 2.26 3hrzA1 PRO 208 HG2 0.02 -0.03 -0.15 -0.04 2.03 1.84 3hrzA1 PRO 208 HG3 0.08 0.07 -0.01 -0.04 2.03 2.14 3hrzA1 PRO 208 HD2 0.01 0.10 0.19 -0.04 3.68 3.94 3hrzA1 PRO 208 HD3 0.04 0.13 0.01 -0.04 3.65 3.79 3hrzA1 SER 209 H -0.68 0.42 0.37 -0.55 8.46 8.02 3hrzA1 SER 209 HA -0.15 0.07 0.52 -0.75 4.49 4.18 3hrzA1 SER 209 HB2 -0.08 0.02 0.07 -0.04 3.95 3.92 3hrzA1 SER 209 HB3 -0.07 -0.03 0.15 -0.04 3.93 3.94 3hrzA1 GLU 210 H -0.29 0.15 0.06 -0.55 8.60 7.98 3hrzA1 GLU 210 HA -0.18 0.18 0.59 -0.75 4.29 4.12 3hrzA1 GLU 210 HB2 -0.28 0.19 0.13 -0.04 2.09 2.09 3hrzA1 GLU 210 HB3 -0.95 -0.12 0.15 -0.04 1.99 1.02 3hrzA1 GLU 210 HG2 -0.19 0.02 -0.44 -0.04 2.34 1.69 3hrzA1 GLU 210 HG3 -0.29 -0.03 -0.02 -0.04 2.34 1.97 3hrzA1 LYS 211 H -0.12 0.15 0.13 -0.55 8.42 8.03 3hrzA1 LYS 211 HA 0.09 0.15 0.58 -0.75 4.32 4.39 3hrzA1 LYS 211 HB2 0.11 -0.02 0.15 -0.04 1.87 2.06 3hrzA1 LYS 211 HB3 0.22 -0.00 0.07 -0.04 1.79 2.04 3hrzA1 LYS 211 HG2 0.10 -0.04 0.09 -0.04 1.46 1.57 3hrzA1 LYS 211 HG3 0.10 0.07 0.16 -0.04 1.46 1.75 3hrzA1 LYS 211 HD2 0.05 0.04 -0.01 -0.04 1.69 1.73 3hrzA1 LYS 211 HD3 0.05 -0.02 0.02 -0.04 1.68 1.68 3hrzA1 LYS 211 HE2 0.06 -0.03 0.04 -0.04 2.99 3.01 3hrzA1 LYS 211 HE3 0.05 0.03 0.03 -0.04 2.99 3.06 3hrzA1 PHE 212 H -0.51 0.04 -0.33 -0.55 8.34 6.99 3hrzA1 PHE 212 HA 0.01 0.19 0.61 -0.75 4.62 4.68 3hrzA1 PHE 212 HB2 -0.13 0.05 0.03 -0.04 3.15 3.06 3hrzA1 PHE 212 HB3 -0.06 0.05 -0.08 -0.04 3.06 2.93 3hrzA1 PHE 212 HD2 -0.37 -0.02 -0.29 -0.04 7.28 6.56 3hrzA1 PHE 212 HE2 -0.55 -0.00 -0.05 -0.04 7.38 6.73 3hrzA1 PHE 212 HZ -0.20 0.01 -0.02 -0.04 7.32 7.08 3hrzA1 PHE 213 H 0.18 0.70 0.20 -0.55 8.34 8.86 3hrzA1 PHE 213 HA -0.16 0.07 0.77 -0.75 4.62 4.55 3hrzA1 PHE 213 HB2 -0.41 -0.01 -0.27 -0.04 3.15 2.42 3hrzA1 PHE 213 HB3 -0.24 0.03 -0.01 -0.04 3.06 2.79 3hrzA1 PHE 213 HD2 -0.29 -0.00 -0.12 -0.04 7.28 6.82 3hrzA1 PHE 213 HE2 -1.26 0.01 -0.24 -0.04 7.38 5.86 3hrzA1 PHE 213 HZ -0.49 -0.04 -0.12 -0.04 7.32 6.62 3hrzA1 TYR 214 H -0.25 0.09 0.06 -0.55 8.29 7.65 3hrzA1 TYR 214 HA -0.04 0.33 0.52 -0.75 4.56 4.62 3hrzA1 TYR 214 HB2 -0.21 -0.11 0.17 -0.04 3.06 2.87 3hrzA1 TYR 214 HB3 -0.12 -0.05 -0.05 -0.04 2.98 2.71 3hrzA1 TYR 214 HD2 -0.03 0.03 -0.04 -0.04 7.15 7.06 3hrzA1 TYR 214 HE2 0.01 0.03 -0.20 -0.04 6.85 6.64 3hrzA1 ILE 215 H 0.06 0.67 0.26 -0.55 8.25 8.69 3hrzA1 ILE 215 HA 0.00 0.09 0.24 -0.75 4.18 3.76 3hrzA1 ILE 215 HB 0.04 0.03 -0.20 -0.04 1.89 1.73 3hrzA1 ILE 215 HG12 0.07 -0.03 -0.12 -0.04 1.49 1.37 3hrzA1 ILE 215 HG13 0.10 0.03 -0.03 -0.04 1.21 1.28 3hrzA1 ILE 215 HG23 0.04 0.01 -0.16 -0.04 0.93 0.77 3hrzA1 ILE 215 HD13 0.05 0.05 -0.10 -0.04 0.88 0.84 3hrzA1 ASP 216 H 0.01 0.05 -0.29 -0.55 8.40 7.63 3hrzA1 ASP 216 HA 0.01 0.29 0.88 -0.75 4.63 5.06 3hrzA1 ASP 216 HB2 -0.01 -0.00 0.17 -0.04 2.71 2.82 3hrzA1 ASP 216 HB3 0.01 0.00 -0.06 -0.04 2.70 2.61 3hrzA1 GLY 217 H -0.13 0.50 -0.37 -0.55 8.43 7.88 3hrzA1 GLY 217 HA2 -0.11 0.10 0.57 -0.51 4.01 4.06 3hrzA1 GLY 217 HA3 -0.07 -0.06 0.33 -0.51 4.01 3.70 3hrzA1 ASN 218 H -0.06 0.06 0.19 -0.55 8.53 8.17 3hrzA1 ASN 218 HA -0.02 0.26 0.89 -0.75 4.76 5.13 3hrzA1 ASN 218 HB2 -0.02 -0.02 0.04 -0.04 2.88 2.83 3hrzA1 ASN 218 HB3 -0.01 -0.03 0.10 -0.04 2.79 2.82 3hrzA1 ASN 218 HD21 -0.04 0.04 -0.02 -0.04 7.03 6.97 3hrzA1 ASN 218 HD22 -0.05 -0.03 0.02 -0.04 7.74 7.65 3hrzA1 GLU 219 H -0.03 -0.04 0.06 -0.55 8.60 8.05 3hrzA1 GLU 219 HA 0.02 0.03 0.38 -0.75 4.29 3.97 3hrzA1 GLU 219 HB2 0.04 0.05 0.15 -0.04 2.09 2.28 3hrzA1 GLU 219 HB3 0.04 -0.08 0.14 -0.04 1.99 2.06 3hrzA1 GLU 219 HG2 0.11 0.16 -0.29 -0.04 2.34 2.27 3hrzA1 GLU 219 HG3 0.07 0.03 0.02 -0.04 2.34 2.42 3hrzA1 ASN 220 H 0.01 0.06 0.20 -0.55 8.53 8.25 3hrzA1 ASN 220 HA 0.03 0.13 0.82 -0.75 4.76 4.99 3hrzA1 ASN 220 HB2 -0.16 -0.02 0.03 -0.04 2.88 2.68 3hrzA1 ASN 220 HB3 -0.22 0.17 0.11 -0.04 2.79 2.80 3hrzA1 ASN 220 HD21 0.02 -0.00 0.05 -0.04 7.03 7.06 3hrzA1 ASN 220 HD22 0.05 0.04 0.03 -0.04 7.74 7.81 3hrzA1 PHE 221 H -0.19 0.55 0.28 -0.55 8.34 8.42 3hrzA1 PHE 221 HA -0.24 0.16 0.93 -0.75 4.62 4.72 3hrzA1 PHE 221 HB2 -0.49 0.06 -0.11 -0.04 3.15 2.56 3hrzA1 PHE 221 HB3 -0.59 -0.05 0.06 -0.04 3.06 2.43 3hrzA1 PHE 221 HD2 -0.06 -0.02 -0.16 -0.04 7.28 7.00 3hrzA1 PHE 221 HE2 -0.05 0.09 -0.11 -0.04 7.38 7.27 3hrzA1 PHE 221 HZ -0.06 0.09 -0.01 -0.04 7.32 7.29 3hrzA1 HIS 222 H -0.85 0.14 0.25 -0.55 8.41 7.40 3hrzA1 HIS 222 HA -0.08 0.33 1.15 -0.75 4.63 5.28 3hrzA1 HIS 222 HB2 -0.22 -0.04 -0.00 -0.04 3.26 2.96 3hrzA1 HIS 222 HB3 -0.10 0.08 -0.02 -0.04 3.20 3.11 3hrzA1 HIS 222 HD2 -0.15 0.02 -0.07 -0.04 6.97 6.73 3hrzA1 HIS 222 HE1 -0.03 -0.02 -0.13 -0.04 7.75 7.52 3hrzA1 VAL 223 H 0.13 0.59 0.25 -0.55 8.24 8.66 3hrzA1 VAL 223 HA -0.05 0.27 0.75 -0.75 4.13 4.35 3hrzA1 VAL 223 HB 0.07 -0.06 0.02 -0.04 2.12 2.10 3hrzA1 VAL 223 HG13 0.02 0.01 -0.27 -0.04 0.97 0.68 3hrzA1 VAL 223 HG23 0.24 -0.01 -0.23 -0.04 0.95 0.91 3hrzA1 SER 224 H -0.04 0.69 0.20 -0.55 8.46 8.76 3hrzA1 SER 224 HA -0.02 0.17 1.05 -0.75 4.49 4.94 3hrzA1 SER 224 HB2 -0.03 0.02 0.15 -0.04 3.95 4.04 3hrzA1 SER 224 HB3 -0.03 0.04 0.03 -0.04 3.93 3.93 3hrzA1 ILE 225 H -0.02 0.77 0.33 -0.55 8.25 8.77 3hrzA1 ILE 225 HA -0.01 0.26 0.88 -0.75 4.18 4.56 3hrzA1 ILE 225 HB -0.02 -0.08 -0.02 -0.04 1.89 1.73 3hrzA1 ILE 225 HG12 -0.01 0.01 -0.28 -0.04 1.49 1.18 3hrzA1 ILE 225 HG13 -0.00 0.00 -0.44 -0.04 1.21 0.72 3hrzA1 ILE 225 HG23 -0.00 -0.01 -0.30 -0.04 0.93 0.59 3hrzA1 ILE 225 HD13 -0.01 -0.03 -0.27 -0.04 0.88 0.53 3hrzA1 THR 226 H -0.01 0.77 0.31 -0.55 8.28 8.80 3hrzA1 THR 226 HA -0.02 0.37 0.96 -0.75 4.39 4.94 3hrzA1 THR 226 HB -0.01 -0.07 0.12 -0.04 4.32 4.33 3hrzA1 THR 226 HG23 -0.02 -0.01 -0.14 -0.04 1.22 1.01 3hrzA1 ALA 227 H -0.05 0.80 0.25 -0.55 8.40 8.85 3hrzA1 ALA 227 HA 0.05 0.36 1.09 -0.75 4.34 5.08 3hrzA1 ALA 227 HB3 -0.07 -0.03 -0.12 -0.04 1.41 1.15 3hrzA1 ARG 228 H 0.02 0.63 0.22 -0.55 8.46 8.78 3hrzA1 ARG 228 HA -0.14 0.13 0.92 -0.75 4.34 4.50 3hrzA1 ARG 228 HB2 -0.02 -0.03 -0.08 -0.04 1.90 1.73 3hrzA1 ARG 228 HB3 -0.03 0.12 -0.20 -0.04 1.80 1.65 3hrzA1 ARG 228 HG2 -0.03 0.00 -0.27 -0.04 1.67 1.33 3hrzA1 ARG 228 HG3 -0.03 -0.04 -0.35 -0.04 1.67 1.21 3hrzA1 ARG 228 HD2 -0.01 -0.04 -0.14 -0.04 3.22 3.00 3hrzA1 ARG 228 HD3 -0.01 0.01 -0.15 -0.04 3.22 3.04 3hrzA1 TYR 229 H -0.15 0.68 0.19 -0.55 8.29 8.45 3hrzA1 TYR 229 HA -0.03 0.12 0.68 -0.75 4.56 4.58 3hrzA1 TYR 229 HB2 -0.84 -0.13 0.12 -0.04 3.06 2.17 3hrzA1 TYR 229 HB3 -1.09 -0.04 0.11 -0.04 2.98 1.93 3hrzA1 TYR 229 HD2 -0.04 0.13 -0.20 -0.04 7.15 7.00 3hrzA1 TYR 229 HE2 -0.00 0.05 -0.06 -0.04 6.85 6.80 3hrzA1 LEU 230 H 0.04 0.53 0.27 -0.55 8.37 8.66 3hrzA1 LEU 230 HA -0.00 0.14 0.28 -0.75 4.35 4.02 3hrzA1 LEU 230 HB2 0.07 0.04 0.05 -0.04 1.64 1.76 3hrzA1 LEU 230 HB3 0.04 -0.05 0.02 -0.04 1.64 1.61 3hrzA1 LEU 230 HG 0.02 -0.06 -0.16 -0.04 1.64 1.41 3hrzA1 LEU 230 HD13 0.01 -0.00 -0.34 -0.04 0.93 0.56 3hrzA1 LEU 230 HD23 0.00 -0.01 -0.23 -0.04 0.89 0.61 3hrzA1 TYR 231 H -0.34 0.04 -0.23 -0.55 8.29 7.21 3hrzA1 TYR 231 HA 0.04 0.19 0.74 -0.75 4.56 4.77 3hrzA1 TYR 231 HB2 0.02 0.05 0.13 -0.04 3.06 3.22 3hrzA1 TYR 231 HB3 0.02 0.00 0.08 -0.04 2.98 3.04 3hrzA1 TYR 231 HD2 0.02 0.03 -0.11 -0.04 7.15 7.05 3hrzA1 TYR 231 HE2 -0.12 0.02 -0.01 -0.04 6.85 6.70 3hrzA1 GLY 232 H -0.18 0.42 -0.40 -0.55 8.43 7.72 3hrzA1 GLY 232 HA2 0.01 0.06 0.15 -0.51 4.01 3.72 3hrzA1 GLY 232 HA3 0.06 0.18 0.62 -0.51 4.01 4.37 3hrzA1 GLU 233 H -0.13 -0.04 -0.03 -0.55 8.60 7.86 3hrzA1 GLU 233 HA 0.08 0.21 0.61 -0.75 4.29 4.43 3hrzA1 GLU 233 HB2 0.28 -0.06 0.00 -0.04 2.09 2.27 3hrzA1 GLU 233 HB3 0.17 0.01 0.08 -0.04 1.99 2.20 3hrzA1 GLU 233 HG2 0.30 -0.01 -0.17 -0.04 2.34 2.42 3hrzA1 GLU 233 HG3 0.29 0.00 -0.04 -0.04 2.34 2.55 3hrzA1 GLU 234 H 0.07 0.10 0.15 -0.55 8.60 8.38 3hrzA1 GLU 234 HA -0.04 0.19 0.42 -0.75 4.29 4.10 3hrzA1 GLU 234 HB2 0.02 -0.07 0.06 -0.04 2.09 2.06 3hrzA1 GLU 234 HB3 -0.02 -0.05 -0.35 -0.04 1.99 1.53 3hrzA1 GLU 234 HG2 -0.02 0.14 -0.09 -0.04 2.34 2.33 3hrzA1 GLU 234 HG3 0.00 -0.04 -0.03 -0.04 2.34 2.23 3hrzA1 VAL 235 H -0.18 0.61 0.28 -0.55 8.24 8.39 3hrzA1 VAL 235 HA -0.27 0.09 0.82 -0.75 4.13 4.01 3hrzA1 VAL 235 HB -0.40 0.09 -0.09 -0.04 2.12 1.68 3hrzA1 VAL 235 HG13 -0.68 -0.02 -0.31 -0.04 0.97 -0.09 3hrzA1 VAL 235 HG23 -1.19 -0.01 -0.34 -0.04 0.95 -0.64 3hrzA1 GLU 236 H -0.07 0.16 0.20 -0.55 8.60 8.34 3hrzA1 GLU 236 HA -0.08 0.37 0.97 -0.75 4.29 4.79 3hrzA1 GLU 236 HB2 -0.02 -0.06 0.14 -0.04 2.09 2.11 3hrzA1 GLU 236 HB3 -0.01 -0.06 0.20 -0.04 1.99 2.08 3hrzA1 GLU 236 HG2 -0.03 -0.05 -0.05 -0.04 2.34 2.18 3hrzA1 GLU 236 HG3 -0.04 0.20 0.24 -0.04 2.34 2.70 3hrzA1 GLY 237 H -0.08 0.75 0.33 -0.55 8.43 8.89 3hrzA1 GLY 237 HA2 -0.05 -0.03 0.35 -0.51 4.01 3.77 3hrzA1 GLY 237 HA3 -0.10 0.25 0.56 -0.51 4.01 4.22 3hrzA1 VAL 238 H -0.05 0.66 0.31 -0.55 8.24 8.62 3hrzA1 VAL 238 HA -0.12 0.14 0.94 -0.75 4.13 4.33 3hrzA1 VAL 238 HB -0.05 -0.01 0.01 -0.04 2.12 2.03 3hrzA1 VAL 238 HG13 -0.45 0.01 -0.15 -0.04 0.97 0.34 3hrzA1 VAL 238 HG23 -0.06 -0.02 -0.23 -0.04 0.95 0.59 3hrzA1 ALA 239 H -0.22 0.75 0.35 -0.55 8.40 8.73 3hrzA1 ALA 239 HA -0.02 0.33 1.05 -0.75 4.34 4.94 3hrzA1 ALA 239 HB3 -0.04 -0.01 -0.13 -0.04 1.41 1.18 3hrzA1 PHE 240 H 0.17 0.64 0.33 -0.55 8.34 8.93 3hrzA1 PHE 240 HA 0.01 0.33 1.11 -0.75 4.62 5.31 3hrzA1 PHE 240 HB2 0.01 -0.03 0.19 -0.04 3.15 3.27 3hrzA1 PHE 240 HB3 0.01 0.01 -0.00 -0.04 3.06 3.04 3hrzA1 PHE 240 HD2 0.01 0.06 -0.10 -0.04 7.28 7.21 3hrzA1 PHE 240 HE2 0.01 -0.01 -0.10 -0.04 7.38 7.25 3hrzA1 PHE 240 HZ 0.01 -0.01 -0.08 -0.04 7.32 7.20 3hrzA1 VAL 241 H 0.07 0.73 0.37 -0.55 8.24 8.87 3hrzA1 VAL 241 HA -0.05 0.46 1.11 -0.75 4.13 4.90 3hrzA1 VAL 241 HB 0.01 -0.01 0.10 -0.04 2.12 2.18 3hrzA1 VAL 241 HG13 -0.46 -0.02 -0.29 -0.04 0.97 0.16 3hrzA1 VAL 241 HG23 -0.03 -0.02 -0.25 -0.04 0.95 0.60 3hrzA1 LEU 242 H -0.11 0.59 0.28 -0.55 8.37 8.58 3hrzA1 LEU 242 HA 0.05 0.16 0.82 -0.75 4.35 4.62 3hrzA1 LEU 242 HB2 0.05 0.00 -0.09 -0.04 1.64 1.56 3hrzA1 LEU 242 HB3 0.03 -0.03 0.10 -0.04 1.64 1.71 3hrzA1 LEU 242 HG 0.06 0.09 -0.31 -0.04 1.64 1.44 3hrzA1 LEU 242 HD13 0.07 -0.03 -0.07 -0.04 0.93 0.86 3hrzA1 LEU 242 HD23 0.07 -0.02 -0.09 -0.04 0.89 0.81 3hrzA1 PHE 243 H 0.24 0.17 0.06 -0.55 8.34 8.25 3hrzA1 PHE 243 HA -0.22 0.29 0.99 -0.75 4.62 4.93 3hrzA1 PHE 243 HB2 -0.06 -0.05 0.08 -0.04 3.15 3.08 3hrzA1 PHE 243 HB3 -0.18 0.08 0.11 -0.04 3.06 3.02 3hrzA1 PHE 243 HD2 -0.09 0.10 -0.09 -0.04 7.28 7.15 3hrzA1 PHE 243 HE2 0.10 0.04 -0.31 -0.04 7.38 7.17 3hrzA1 PHE 243 HZ 0.04 -0.02 -0.41 -0.04 7.32 6.89 3hrzA1 GLY 244 H -0.62 0.58 0.37 -0.55 8.43 8.22 3hrzA1 GLY 244 HA2 -0.03 0.07 0.44 -0.51 4.01 3.98 3hrzA1 GLY 244 HA3 -0.43 -0.00 0.28 -0.51 4.01 3.35 3hrzA1 VAL 245 H 0.10 0.80 0.28 -0.55 8.24 8.87 3hrzA1 VAL 245 HA -0.05 0.27 1.17 -0.75 4.13 4.76 3hrzA1 VAL 245 HB -0.52 -0.01 0.10 -0.04 2.12 1.65 3hrzA1 VAL 245 HG13 -0.21 0.02 -0.24 -0.04 0.97 0.50 3hrzA1 VAL 245 HG23 -0.25 -0.02 -0.17 -0.04 0.95 0.47 3hrzA1 LYS 246 H 0.13 0.59 0.20 -0.55 8.42 8.78 3hrzA1 LYS 246 HA 0.07 0.12 0.81 -0.75 4.32 4.56 3hrzA1 LYS 246 HB2 0.02 -0.07 -0.09 -0.04 1.87 1.69 3hrzA1 LYS 246 HB3 0.07 -0.05 0.09 -0.04 1.79 1.85 3hrzA1 LYS 246 HG2 0.01 -0.06 -0.20 -0.04 1.46 1.16 3hrzA1 LYS 246 HG3 -0.02 0.16 -0.48 -0.04 1.46 1.08 3hrzA1 LYS 246 HD2 -0.12 -0.08 -0.13 -0.04 1.69 1.31 3hrzA1 LYS 246 HD3 -0.05 -0.10 -0.06 -0.04 1.68 1.42 3hrzA1 LYS 246 HE2 -0.03 0.01 0.01 -0.04 2.99 2.93 3hrzA1 LYS 246 HE3 -0.04 0.17 -0.12 -0.04 2.99 2.95 3hrzA1 ILE 247 H -0.05 0.57 0.17 -0.55 8.25 8.39 3hrzA1 ILE 247 HA -0.43 0.14 0.80 -0.75 4.18 3.93 3hrzA1 ILE 247 HB -0.14 -0.05 0.16 -0.04 1.89 1.82 3hrzA1 ILE 247 HG12 -0.65 0.10 -0.17 -0.04 1.49 0.73 3hrzA1 ILE 247 HG13 -0.19 0.03 -0.20 -0.04 1.21 0.80 3hrzA1 ILE 247 HG23 -0.40 -0.00 -0.04 -0.04 0.93 0.44 3hrzA1 ILE 247 HD13 -0.13 -0.01 -0.02 -0.04 0.88 0.68 3hrzA1 ASP 248 H 0.13 0.25 0.02 -0.55 8.40 8.26 3hrzA1 ASP 248 HA 0.06 0.07 0.32 -0.75 4.63 4.33 3hrzA1 ASP 248 HB2 0.01 0.08 0.39 -0.04 2.71 3.15 3hrzA1 ASP 248 HB3 0.03 -0.01 0.18 -0.04 2.70 2.85 3hrzA1 ASP 249 H -0.00 0.08 0.25 -0.55 8.40 8.17 3hrzA1 ASP 249 HA -0.02 0.18 0.76 -0.75 4.63 4.79 3hrzA1 ASP 249 HB2 -0.01 -0.04 0.16 -0.04 2.71 2.78 3hrzA1 ASP 249 HB3 -0.02 -0.01 -0.03 -0.04 2.70 2.59 3hrzA1 ALA 250 H -0.02 0.12 0.13 -0.55 8.40 8.08 3hrzA1 ALA 250 HA -0.02 0.02 0.39 -0.75 4.34 3.97 3hrzA1 ALA 250 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 3hrzA1 LYS 251 H -0.02 0.14 0.16 -0.55 8.42 8.16 3hrzA1 LYS 251 HA 0.08 0.19 0.88 -0.75 4.32 4.71 3hrzA1 LYS 251 HB2 -0.04 -0.05 0.06 -0.04 1.87 1.80 3hrzA1 LYS 251 HB3 -0.02 -0.03 -0.18 -0.04 1.79 1.52 3hrzA1 LYS 251 HG2 -0.22 0.08 -0.23 -0.04 1.46 1.05 3hrzA1 LYS 251 HG3 -0.16 0.04 -0.06 -0.04 1.46 1.25 3hrzA1 LYS 251 HD2 -0.47 -0.04 -0.12 -0.04 1.69 1.02 3hrzA1 LYS 251 HD3 -1.33 -0.03 -0.18 -0.04 1.68 0.11 3hrzA1 LYS 251 HE2 -0.29 0.06 -0.10 -0.04 2.99 2.61 3hrzA1 LYS 251 HE3 -0.22 0.01 -0.07 -0.04 2.99 2.67 3hrzA1 LYS 252 H 0.18 0.78 0.20 -0.55 8.42 9.03 3hrzA1 LYS 252 HA 0.12 0.09 0.87 -0.75 4.32 4.65 3hrzA1 LYS 252 HB2 0.13 0.00 0.06 -0.04 1.87 2.03 3hrzA1 LYS 252 HB3 0.37 -0.02 0.23 -0.04 1.79 2.32 3hrzA1 LYS 252 HG2 0.11 0.08 0.01 -0.04 1.46 1.62 3hrzA1 LYS 252 HG3 0.08 -0.04 0.06 -0.04 1.46 1.53 3hrzA1 LYS 252 HD2 0.43 0.02 0.01 -0.04 1.69 2.12 3hrzA1 LYS 252 HD3 0.07 0.01 0.02 -0.04 1.68 1.74 3hrzA1 LYS 252 HE2 0.07 -0.01 -0.02 -0.04 2.99 2.99 3hrzA1 LYS 252 HE3 0.09 0.01 0.00 -0.04 2.99 3.05 3hrzA1 SER 253 H 0.12 0.14 0.06 -0.55 8.46 8.24 3hrzA1 SER 253 HA 0.11 0.05 0.56 -0.75 4.49 4.46 3hrzA1 SER 253 HB2 0.10 0.05 -0.03 -0.04 3.95 4.03 3hrzA1 SER 253 HB3 0.14 -0.00 -0.01 -0.04 3.93 4.02 3hrzA1 ILE 254 H 0.06 0.80 0.30 -0.55 8.25 8.87 3hrzA1 ILE 254 HA -0.02 0.23 0.87 -0.75 4.18 4.50 3hrzA1 ILE 254 HB 0.11 -0.01 0.12 -0.04 1.89 2.08 3hrzA1 ILE 254 HG12 0.10 0.08 -0.09 -0.04 1.49 1.54 3hrzA1 ILE 254 HG13 0.23 -0.02 -0.30 -0.04 1.21 1.08 3hrzA1 ILE 254 HG23 0.03 -0.06 -0.12 -0.04 0.93 0.74 3hrzA1 ILE 254 HD13 0.30 -0.02 -0.18 -0.04 0.88 0.94 3hrzA1 PRO 255 HA 0.04 0.06 0.22 -0.51 4.44 4.24 3hrzA1 PRO 255 HB2 0.00 0.04 0.01 -0.04 2.28 2.28 3hrzA1 PRO 255 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 3hrzA1 PRO 255 HG2 -0.02 0.06 0.06 -0.04 2.03 2.08 3hrzA1 PRO 255 HG3 -0.00 0.04 0.01 -0.04 2.03 2.04 3hrzA1 PRO 255 HD2 -0.05 0.08 0.14 -0.04 3.68 3.81 3hrzA1 PRO 255 HD3 -0.03 0.48 0.01 -0.04 3.65 4.07 3hrzA1 ASP 256 H 0.00 0.15 -0.19 -0.55 8.40 7.81 3hrzA1 ASP 256 HA 0.03 0.13 0.56 -0.75 4.63 4.59 3hrzA1 ASP 256 HB2 -0.00 0.01 0.02 -0.04 2.71 2.70 3hrzA1 ASP 256 HB3 0.01 0.00 0.11 -0.04 2.70 2.79 3hrzA1 SER 257 H 0.06 0.54 -0.34 -0.55 8.46 8.18 3hrzA1 SER 257 HA 0.08 0.09 0.78 -0.75 4.49 4.69 3hrzA1 SER 257 HB2 0.18 -0.07 0.16 -0.04 3.95 4.18 3hrzA1 SER 257 HB3 0.10 -0.06 0.08 -0.04 3.93 4.01 3hrzA1 LEU 258 H 0.08 0.31 -0.15 -0.55 8.37 8.07 3hrzA1 LEU 258 HA 0.11 0.16 0.60 -0.75 4.35 4.46 3hrzA1 LEU 258 HB2 0.07 -0.04 0.16 -0.04 1.64 1.79 3hrzA1 LEU 258 HB3 0.07 0.04 0.18 -0.04 1.64 1.88 3hrzA1 LEU 258 HG 0.13 -0.03 -0.28 -0.04 1.64 1.43 3hrzA1 LEU 258 HD13 0.12 0.01 -0.13 -0.04 0.93 0.89 3hrzA1 LEU 258 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.84 3hrzA1 THR 259 H 0.11 0.52 0.47 -0.55 8.28 8.83 3hrzA1 THR 259 HA 0.08 0.13 1.00 -0.75 4.39 4.85 3hrzA1 THR 259 HB 0.10 0.13 -0.09 -0.04 4.32 4.43 3hrzA1 THR 259 HG23 0.14 0.00 0.11 -0.04 1.22 1.44 3hrzA1 ARG 260 H 0.01 0.21 0.23 -0.55 8.46 8.36 3hrzA1 ARG 260 HA -0.32 0.33 1.15 -0.75 4.34 4.75 3hrzA1 ARG 260 HB2 0.01 -0.02 0.01 -0.04 1.90 1.87 3hrzA1 ARG 260 HB3 -0.05 -0.03 0.17 -0.04 1.80 1.85 3hrzA1 ARG 260 HG2 -0.34 0.01 -0.24 -0.04 1.67 1.05 3hrzA1 ARG 260 HG3 -1.24 0.01 -0.04 -0.04 1.67 0.36 3hrzA1 ARG 260 HD2 -0.10 -0.02 -0.08 -0.04 3.22 2.98 3hrzA1 ARG 260 HD3 0.14 -0.00 -0.04 -0.04 3.22 3.27 3hrzA1 ILE 261 H -0.24 0.73 0.41 -0.55 8.25 8.60 3hrzA1 ILE 261 HA -0.08 0.23 1.14 -0.75 4.18 4.72 3hrzA1 ILE 261 HB -0.04 0.06 0.08 -0.04 1.89 1.94 3hrzA1 ILE 261 HG12 -0.07 0.04 -0.06 -0.04 1.49 1.36 3hrzA1 ILE 261 HG13 -0.08 -0.08 -0.12 -0.04 1.21 0.89 3hrzA1 ILE 261 HG23 -0.01 0.01 -0.19 -0.04 0.93 0.69 3hrzA1 ILE 261 HD13 -0.01 -0.03 -0.33 -0.04 0.88 0.47 3hrzA1 PRO 262 HA -0.08 0.11 0.60 -0.51 4.44 4.56 3hrzA1 PRO 262 HB2 -0.04 -0.00 0.02 -0.04 2.28 2.21 3hrzA1 PRO 262 HB3 -0.05 0.03 0.12 -0.04 2.02 2.08 3hrzA1 PRO 262 HG2 -0.04 0.03 0.14 -0.04 2.03 2.12 3hrzA1 PRO 262 HG3 -0.04 0.04 0.12 -0.04 2.03 2.11 3hrzA1 PRO 262 HD2 -0.04 0.10 0.28 -0.04 3.68 3.98 3hrzA1 PRO 262 HD3 -0.06 0.20 0.34 -0.04 3.65 4.09 3hrzA1 ILE 263 H -0.07 0.81 0.21 -0.55 8.25 8.65 3hrzA1 ILE 263 HA -0.06 0.37 0.75 -0.75 4.18 4.49 3hrzA1 ILE 263 HB -0.09 -0.19 -0.25 -0.04 1.89 1.32 3hrzA1 ILE 263 HG12 -0.08 -0.02 -0.51 -0.04 1.49 0.84 3hrzA1 ILE 263 HG13 -0.06 -0.02 -0.42 -0.04 1.21 0.67 3hrzA1 ILE 263 HG23 -0.09 0.02 -0.42 -0.04 0.93 0.40 3hrzA1 ILE 263 HD13 -0.05 0.06 -0.35 -0.04 0.88 0.50 3hrzA1 ILE 264 H -0.04 0.68 0.14 -0.55 8.25 8.47 3hrzA1 ILE 264 HA -0.04 0.07 0.98 -0.75 4.18 4.44 3hrzA1 ILE 264 HB -0.03 0.08 0.12 -0.04 1.89 2.02 3hrzA1 ILE 264 HG12 -0.04 -0.00 -0.25 -0.04 1.49 1.16 3hrzA1 ILE 264 HG13 -0.03 0.02 -0.02 -0.04 1.21 1.14 3hrzA1 ILE 264 HG23 -0.02 -0.00 -0.05 -0.04 0.93 0.82 3hrzA1 ILE 264 HD13 -0.03 0.03 -0.07 -0.04 0.88 0.76 3hrzA1 ASP 265 H -0.03 0.14 0.15 -0.55 8.40 8.11 3hrzA1 ASP 265 HA -0.01 -0.00 0.30 -0.75 4.63 4.16 3hrzA1 ASP 265 HB2 -0.02 0.15 -0.36 -0.04 2.71 2.44 3hrzA1 ASP 265 HB3 -0.01 0.02 0.28 -0.04 2.70 2.95 3hrzA1 GLY 266 H -0.06 0.25 -0.43 -0.55 8.43 7.64 3hrzA1 GLY 266 HA2 -0.10 0.11 0.41 -0.51 4.01 3.92 3hrzA1 GLY 266 HA3 -0.06 0.04 0.38 -0.51 4.01 3.87 3hrzA1 ASP 267 H -0.04 0.45 -0.41 -0.55 8.40 7.85 3hrzA1 ASP 267 HA -0.03 0.44 1.16 -0.75 4.63 5.43 3hrzA1 ASP 267 HB2 -0.03 0.01 0.04 -0.04 2.71 2.69 3hrzA1 ASP 267 HB3 -0.03 -0.02 0.05 -0.04 2.70 2.66 3hrzA1 GLY 268 H -0.03 0.58 0.41 -0.55 8.43 8.84 3hrzA1 GLY 268 HA2 -0.03 0.10 0.54 -0.51 4.01 4.11 3hrzA1 GLY 268 HA3 -0.03 0.08 0.35 -0.51 4.01 3.90 3hrzA1 LYS 269 H -0.02 0.29 0.16 -0.55 8.42 8.31 3hrzA1 LYS 269 HA -0.00 0.26 0.96 -0.75 4.32 4.79 3hrzA1 LYS 269 HB2 -0.04 0.02 -0.12 -0.04 1.87 1.68 3hrzA1 LYS 269 HB3 -0.03 -0.03 0.08 -0.04 1.79 1.77 3hrzA1 LYS 269 HG2 0.01 0.00 -0.29 -0.04 1.46 1.14 3hrzA1 LYS 269 HG3 -0.04 0.02 -0.11 -0.04 1.46 1.29 3hrzA1 LYS 269 HD2 -0.19 0.01 -0.08 -0.04 1.69 1.39 3hrzA1 LYS 269 HD3 -0.11 -0.02 -0.07 -0.04 1.68 1.45 3hrzA1 LYS 269 HE2 -0.12 -0.02 -0.14 -0.04 2.99 2.68 3hrzA1 LYS 269 HE3 -0.61 -0.01 -0.14 -0.04 2.99 2.19 3hrzA1 ALA 270 H 0.06 0.61 0.27 -0.55 8.40 8.79 3hrzA1 ALA 270 HA 0.09 0.18 0.91 -0.75 4.34 4.77 3hrzA1 ALA 270 HB3 0.12 0.01 -0.03 -0.04 1.41 1.47 3hrzA1 THR 271 H 0.15 0.25 0.15 -0.55 8.28 8.28 3hrzA1 THR 271 HA 0.04 0.28 1.10 -0.75 4.39 5.05 3hrzA1 THR 271 HB 0.08 -0.01 0.05 -0.04 4.32 4.40 3hrzA1 THR 271 HG23 -0.05 -0.02 -0.29 -0.04 1.22 0.82 3hrzA1 LEU 272 H -0.43 0.72 0.29 -0.55 8.37 8.41 3hrzA1 LEU 272 HA -0.41 0.16 0.90 -0.75 4.35 4.25 3hrzA1 LEU 272 HB2 -2.24 0.02 0.04 -0.04 1.64 -0.58 3hrzA1 LEU 272 HB3 -0.78 -0.03 0.17 -0.04 1.64 0.97 3hrzA1 LEU 272 HG -0.25 0.00 -0.40 -0.04 1.64 0.95 3hrzA1 LEU 272 HD13 -0.14 -0.02 -0.02 -0.04 0.93 0.71 3hrzA1 LEU 272 HD23 -0.52 0.00 -0.08 -0.04 0.89 0.25 3hrzA1 LYS 273 H -0.09 0.21 0.07 -0.55 8.42 8.06 3hrzA1 LYS 273 HA -0.04 0.08 0.58 -0.75 4.32 4.19 3hrzA1 LYS 273 HB2 0.00 -0.01 0.13 -0.04 1.87 1.96 3hrzA1 LYS 273 HB3 0.01 -0.08 0.05 -0.04 1.79 1.73 3hrzA1 LYS 273 HG2 -0.01 0.06 -0.02 -0.04 1.46 1.45 3hrzA1 LYS 273 HG3 0.01 0.06 0.03 -0.04 1.46 1.52 3hrzA1 LYS 273 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 3hrzA1 LYS 273 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 3hrzA1 LYS 273 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 3hrzA1 LYS 273 HE3 0.02 0.02 0.00 -0.04 2.99 3.00 3hrzA1 ARG 274 H 0.03 0.18 0.15 -0.55 8.46 8.27 3hrzA1 ARG 274 HA 0.18 0.13 0.35 -0.75 4.34 4.24 3hrzA1 ARG 274 HB2 0.05 0.26 -0.24 -0.04 1.90 1.93 3hrzA1 ARG 274 HB3 0.05 -0.09 0.03 -0.04 1.80 1.75 3hrzA1 ARG 274 HG2 0.02 0.04 -0.09 -0.04 1.67 1.60 3hrzA1 ARG 274 HG3 0.08 -0.09 -0.27 -0.04 1.67 1.36 3hrzA1 ARG 274 HD2 0.09 0.09 -0.08 -0.04 3.22 3.28 3hrzA1 ARG 274 HD3 0.21 -0.15 0.01 -0.04 3.22 3.24 3hrzA1 ASP 275 H 0.05 0.07 -0.15 -0.55 8.40 7.82 3hrzA1 ASP 275 HA 0.06 0.11 0.35 -0.75 4.63 4.40 3hrzA1 ASP 275 HB2 0.03 -0.07 0.03 -0.04 2.71 2.66 3hrzA1 ASP 275 HB3 0.03 0.06 -0.06 -0.04 2.70 2.68 3hrzA1 THR 276 H 0.05 0.05 -0.34 -0.55 8.28 7.50 3hrzA1 THR 276 HA 0.02 0.06 0.40 -0.75 4.39 4.11 3hrzA1 THR 276 HB 0.04 0.08 0.02 -0.04 4.32 4.42 3hrzA1 THR 276 HG23 0.02 0.02 -0.19 -0.04 1.22 1.03 3hrzA1 PHE 277 H 0.22 0.44 -0.17 -0.55 8.34 8.27 3hrzA1 PHE 277 HA 0.10 -0.01 0.41 -0.75 4.62 4.37 3hrzA1 PHE 277 HB2 0.06 -0.06 0.00 -0.04 3.15 3.11 3hrzA1 PHE 277 HB3 0.15 0.16 0.12 -0.04 3.06 3.44 3hrzA1 PHE 277 HD2 0.11 -0.01 -0.14 -0.04 7.28 7.20 3hrzA1 PHE 277 HE2 0.02 0.05 -0.11 -0.04 7.38 7.30 3hrzA1 PHE 277 HZ 0.04 0.01 -0.11 -0.04 7.32 7.22 3hrzA1 ARG 278 H 0.19 0.55 -0.17 -0.55 8.46 8.48 3hrzA1 ARG 278 HA 0.00 0.16 0.13 -0.75 4.34 3.89 3hrzA1 ARG 278 HB2 0.06 0.01 0.04 -0.04 1.90 1.98 3hrzA1 ARG 278 HB3 0.04 -0.04 -0.08 -0.04 1.80 1.68 3hrzA1 ARG 278 HG2 0.17 0.06 -0.04 -0.04 1.67 1.82 3hrzA1 ARG 278 HG3 0.18 0.14 -0.06 -0.04 1.67 1.90 3hrzA1 ARG 278 HD2 0.06 -0.09 -0.08 -0.04 3.22 3.07 3hrzA1 ARG 278 HD3 0.05 -0.02 -0.04 -0.04 3.22 3.17 3hrzA1 SER 279 H -0.00 0.44 -0.20 -0.55 8.46 8.16 3hrzA1 SER 279 HA -0.04 -0.01 0.38 -0.75 4.49 4.06 3hrzA1 SER 279 HB2 -0.04 0.08 0.08 -0.04 3.95 4.03 3hrzA1 SER 279 HB3 -0.04 -0.07 0.02 -0.04 3.93 3.80 3hrzA1 ARG 280 H -0.15 0.30 -0.47 -0.55 8.46 7.58 3hrzA1 ARG 280 HA -0.29 0.03 0.57 -0.75 4.34 3.89 3hrzA1 ARG 280 HB2 -0.22 -0.12 0.06 -0.04 1.90 1.58 3hrzA1 ARG 280 HB3 -0.32 0.14 0.12 -0.04 1.80 1.69 3hrzA1 ARG 280 HG2 -0.51 -0.04 -0.03 -0.04 1.67 1.05 3hrzA1 ARG 280 HG3 -1.60 0.03 -0.22 -0.04 1.67 -0.15 3hrzA1 ARG 280 HD2 -0.40 0.00 0.12 -0.04 3.22 2.91 3hrzA1 ARG 280 HD3 -0.24 -0.12 0.08 -0.04 3.22 2.90 3hrzA1 PHE 281 H -0.27 0.58 -0.05 -0.55 8.34 8.05 3hrzA1 PHE 281 HA -0.16 0.13 0.90 -0.75 4.62 4.74 3hrzA1 PHE 281 HB2 -0.88 0.05 0.06 -0.04 3.15 2.34 3hrzA1 PHE 281 HB3 -0.26 -0.04 0.00 -0.04 3.06 2.73 3hrzA1 PHE 281 HD2 -0.41 -0.00 -0.06 -0.04 7.28 6.77 3hrzA1 PHE 281 HE2 -0.07 -0.06 -0.09 -0.04 7.38 7.12 3hrzA1 PHE 281 HZ -0.04 0.05 -0.03 -0.04 7.32 7.26 3hrzA1 PRO 282 HA 0.00 0.09 0.43 -0.51 4.44 4.46 3hrzA1 PRO 282 HB2 -0.01 -0.09 -0.06 -0.04 2.28 2.08 3hrzA1 PRO 282 HB3 -0.01 -0.02 0.06 -0.04 2.02 2.01 3hrzA1 PRO 282 HG2 -0.04 -0.07 0.02 -0.04 2.03 1.90 3hrzA1 PRO 282 HG3 -0.06 0.17 -0.01 -0.04 2.03 2.09 3hrzA1 PRO 282 HD2 -0.05 -0.03 0.05 -0.04 3.68 3.61 3hrzA1 PRO 282 HD3 -0.14 0.23 -0.80 -0.04 3.65 2.90 3hrzA1 ASN 283 H 0.03 0.16 -0.19 -0.55 8.53 7.99 3hrzA1 ASN 283 HA 0.03 0.08 0.64 -0.75 4.76 4.75 3hrzA1 ASN 283 HB2 0.02 0.05 0.05 -0.04 2.88 2.96 3hrzA1 ASN 283 HB3 0.05 0.04 0.14 -0.04 2.79 2.97 3hrzA1 ASN 283 HD21 0.03 0.01 -0.01 -0.04 7.03 7.02 3hrzA1 ASN 283 HD22 0.02 0.06 0.01 -0.04 7.74 7.79 3hrzA1 LEU 284 H 0.04 0.21 0.19 -0.55 8.37 8.26 3hrzA1 LEU 284 HA 0.07 0.18 0.22 -0.75 4.35 4.07 3hrzA1 LEU 284 HB2 0.03 -0.04 0.14 -0.04 1.64 1.73 3hrzA1 LEU 284 HB3 0.04 -0.01 -0.05 -0.04 1.64 1.57 3hrzA1 LEU 284 HG 0.06 0.01 -0.07 -0.04 1.64 1.59 3hrzA1 LEU 284 HD13 0.08 0.06 -0.02 -0.04 0.93 1.00 3hrzA1 LEU 284 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.85 3hrzA1 ASN 285 H 0.04 0.05 -0.25 -0.55 8.53 7.82 3hrzA1 ASN 285 HA 0.04 0.07 0.40 -0.75 4.76 4.51 3hrzA1 ASN 285 HB2 0.04 -0.02 0.02 -0.04 2.88 2.88 3hrzA1 ASN 285 HB3 0.04 0.06 -0.01 -0.04 2.79 2.84 3hrzA1 ASN 285 HD21 0.02 0.01 0.01 -0.04 7.03 7.02 3hrzA1 ASN 285 HD22 0.02 0.02 0.00 -0.04 7.74 7.74 3hrzA1 GLU 286 H 0.07 0.28 -0.23 -0.55 8.60 8.17 3hrzA1 GLU 286 HA 0.10 0.04 0.32 -0.75 4.29 3.99 3hrzA1 GLU 286 HB2 0.08 -0.10 0.09 -0.04 2.09 2.12 3hrzA1 GLU 286 HB3 0.11 0.14 0.02 -0.04 1.99 2.22 3hrzA1 GLU 286 HG2 0.02 0.04 -0.02 -0.04 2.34 2.34 3hrzA1 GLU 286 HG3 0.05 -0.04 0.06 -0.04 2.34 2.38 3hrzA1 LEU 287 H 0.08 0.33 -0.59 -0.55 8.37 7.65 3hrzA1 LEU 287 HA 0.12 0.11 0.49 -0.75 4.35 4.31 3hrzA1 LEU 287 HB2 0.09 0.11 0.04 -0.04 1.64 1.84 3hrzA1 LEU 287 HB3 0.12 -0.07 -0.01 -0.04 1.64 1.64 3hrzA1 LEU 287 HG 0.04 -0.02 -0.14 -0.04 1.64 1.48 3hrzA1 LEU 287 HD13 0.22 0.01 -0.07 -0.04 0.93 1.05 3hrzA1 LEU 287 HD23 -0.30 -0.00 -0.16 -0.04 0.89 0.38 3hrzA1 VAL 288 H 0.06 0.26 -0.06 -0.55 8.24 7.95 3hrzA1 VAL 288 HA -0.01 -0.02 0.38 -0.75 4.13 3.72 3hrzA1 VAL 288 HB -0.01 0.10 0.20 -0.04 2.12 2.37 3hrzA1 VAL 288 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.79 3hrzA1 VAL 288 HG23 0.01 0.01 0.06 -0.04 0.95 0.99 3hrzA1 GLY 289 H -0.07 0.18 0.33 -0.55 8.43 8.33 3hrzA1 GLY 289 HA2 -0.08 -0.03 0.40 -0.51 4.01 3.80 3hrzA1 GLY 289 HA3 -0.26 0.08 0.61 -0.51 4.01 3.93 3hrzA1 HIS 290 H -0.06 0.40 0.11 -0.55 8.41 8.32 3hrzA1 HIS 290 HA -0.01 0.16 0.86 -0.75 4.63 4.89 3hrzA1 HIS 290 HB2 -0.03 0.10 0.05 -0.04 3.26 3.34 3hrzA1 HIS 290 HB3 -0.04 0.05 0.11 -0.04 3.20 3.29 3hrzA1 HIS 290 HD2 0.00 -0.11 0.06 -0.04 6.97 6.88 3hrzA1 HIS 290 HE1 0.01 -0.06 -0.07 -0.04 7.75 7.58 3hrzA1 THR 291 H 0.07 0.39 0.29 -0.55 8.28 8.49 3hrzA1 THR 291 HA -0.09 0.23 1.01 -0.75 4.39 4.79 3hrzA1 THR 291 HB -0.17 -0.04 -0.08 -0.04 4.32 3.99 3hrzA1 THR 291 HG23 -0.44 0.01 -0.27 -0.04 1.22 0.48 3hrzA1 LEU 292 H -0.14 0.78 0.28 -0.55 8.37 8.74 3hrzA1 LEU 292 HA -0.15 0.23 0.97 -0.75 4.35 4.65 3hrzA1 LEU 292 HB2 -0.38 0.01 0.05 -0.04 1.64 1.29 3hrzA1 LEU 292 HB3 -0.49 -0.04 0.04 -0.04 1.64 1.11 3hrzA1 LEU 292 HG -0.33 0.05 -0.01 -0.04 1.64 1.31 3hrzA1 LEU 292 HD13 -0.30 0.04 -0.02 -0.04 0.93 0.60 3hrzA1 LEU 292 HD23 -1.41 -0.03 -0.12 -0.04 0.89 -0.71 3hrzA1 TYR 293 H -0.37 0.58 0.32 -0.55 8.29 8.27 3hrzA1 TYR 293 HA -0.08 0.30 0.66 -0.75 4.56 4.69 3hrzA1 TYR 293 HB2 -0.06 0.04 0.00 -0.04 3.06 3.01 3hrzA1 TYR 293 HB3 -0.06 -0.04 -0.08 -0.04 2.98 2.75 3hrzA1 TYR 293 HD2 -0.05 -0.01 -0.40 -0.04 7.15 6.66 3hrzA1 TYR 293 HE2 -0.01 0.02 -0.44 -0.04 6.85 6.39 3hrzA1 ALA 294 H 0.06 0.64 0.24 -0.55 8.40 8.80 3hrzA1 ALA 294 HA -0.35 0.24 0.76 -0.75 4.34 4.24 3hrzA1 ALA 294 HB3 -0.40 -0.01 -0.08 -0.04 1.41 0.88 3hrzA1 SER 295 H -0.02 0.67 0.20 -0.55 8.46 8.76 3hrzA1 SER 295 HA 0.01 0.14 0.85 -0.75 4.49 4.74 3hrzA1 SER 295 HB2 0.10 -0.02 0.03 -0.04 3.95 4.02 3hrzA1 SER 295 HB3 0.05 -0.02 0.19 -0.04 3.93 4.12 3hrzA1 VAL 296 H -0.02 0.84 0.38 -0.55 8.24 8.90 3hrzA1 VAL 296 HA -0.01 0.20 0.91 -0.75 4.13 4.47 3hrzA1 VAL 296 HB -0.01 -0.01 -0.02 -0.04 2.12 2.03 3hrzA1 VAL 296 HG13 0.00 -0.02 -0.29 -0.04 0.97 0.63 3hrzA1 VAL 296 HG23 -0.06 0.01 -0.31 -0.04 0.95 0.55 3hrzA1 THR 297 H 0.08 0.53 0.24 -0.55 8.28 8.59 3hrzA1 THR 297 HA 0.06 0.30 1.12 -0.75 4.39 5.12 3hrzA1 THR 297 HB 0.17 -0.04 0.21 -0.04 4.32 4.62 3hrzA1 THR 297 HG23 0.08 -0.01 -0.18 -0.04 1.22 1.06 3hrzA1 VAL 298 H 0.11 0.71 0.31 -0.55 8.24 8.82 3hrzA1 VAL 298 HA 0.09 0.29 1.13 -0.75 4.13 4.89 3hrzA1 VAL 298 HB 0.30 -0.04 0.03 -0.04 2.12 2.37 3hrzA1 VAL 298 HG13 0.03 -0.01 -0.32 -0.04 0.97 0.62 3hrzA1 VAL 298 HG23 0.07 -0.00 -0.26 -0.04 0.95 0.71 3hrzA1 MET 299 H 0.09 0.71 0.36 -0.55 8.47 9.08 3hrzA1 MET 299 HA 0.16 0.25 1.11 -0.75 4.52 5.29 3hrzA1 MET 299 HB2 0.12 -0.05 0.10 -0.04 2.15 2.27 3hrzA1 MET 299 HB3 0.10 0.03 0.08 -0.04 2.03 2.20 3hrzA1 MET 299 HG2 0.13 0.01 -0.09 -0.04 2.63 2.64 3hrzA1 MET 299 HG3 0.20 -0.06 -0.33 -0.04 2.56 2.33 3hrzA1 MET 299 HE3 0.02 0.00 -0.11 -0.04 2.10 1.97 3hrzA1 THR 300 H 0.05 0.50 0.25 -0.55 8.28 8.54 3hrzA1 THR 300 HA -0.19 0.19 0.56 -0.75 4.39 4.20 3hrzA1 THR 300 HB -0.03 -0.01 0.19 -0.04 4.32 4.44 3hrzA1 THR 300 HG23 -0.22 0.05 -0.05 -0.04 1.22 0.96 3hrzA1 GLU 301 H -0.04 0.55 0.41 -0.55 8.60 8.97 3hrzA1 GLU 301 HA -0.01 0.09 0.35 -0.75 4.29 3.97 3hrzA1 GLU 301 HB2 -0.00 0.03 0.03 -0.04 2.09 2.11 3hrzA1 GLU 301 HB3 -0.02 -0.00 -0.12 -0.04 1.99 1.81 3hrzA1 GLU 301 HG2 0.00 -0.02 0.04 -0.04 2.34 2.32 3hrzA1 GLU 301 HG3 0.01 -0.08 0.19 -0.04 2.34 2.41 3hrzA1 SER 302 H 0.02 0.01 -0.16 -0.55 8.46 7.78 3hrzA1 SER 302 HA 0.02 0.19 0.53 -0.75 4.49 4.48 3hrzA1 SER 302 HB2 0.03 0.07 0.11 -0.04 3.95 4.12 3hrzA1 SER 302 HB3 0.03 0.01 0.08 -0.04 3.93 4.00 3hrzA1 GLY 303 H 0.04 0.38 -0.46 -0.55 8.43 7.84 3hrzA1 GLY 303 HA2 0.06 0.08 0.26 -0.51 4.01 3.90 3hrzA1 GLY 303 HA3 0.05 0.13 0.41 -0.51 4.01 4.09 3hrzA1 SER 304 H 0.06 -0.07 -0.34 -0.55 8.46 7.57 3hrzA1 SER 304 HA 0.06 0.19 0.47 -0.75 4.49 4.45 3hrzA1 SER 304 HB2 0.07 0.03 0.05 -0.04 3.95 4.06 3hrzA1 SER 304 HB3 0.05 0.04 -0.01 -0.04 3.93 3.98 3hrzA1 ASP 305 H 0.11 0.04 -0.16 -0.55 8.40 7.85 3hrzA1 ASP 305 HA 0.13 0.21 0.64 -0.75 4.63 4.86 3hrzA1 ASP 305 HB2 0.20 0.04 -0.40 -0.04 2.71 2.50 3hrzA1 ASP 305 HB3 0.38 -0.09 -0.10 -0.04 2.70 2.85 3hrzA1 MET 306 H 0.12 0.31 0.20 -0.55 8.47 8.55 3hrzA1 MET 306 HA 0.23 0.34 1.03 -0.75 4.52 5.37 3hrzA1 MET 306 HB2 0.10 -0.02 -0.22 -0.04 2.15 1.96 3hrzA1 MET 306 HB3 0.06 -0.01 -0.00 -0.04 2.03 2.04 3hrzA1 MET 306 HG2 0.06 -0.01 -0.28 -0.04 2.63 2.36 3hrzA1 MET 306 HG3 0.11 0.07 -0.17 -0.04 2.56 2.54 3hrzA1 MET 306 HE3 0.03 -0.00 -0.09 -0.04 2.10 1.99 3hrzA1 VAL 307 H 0.13 0.66 0.32 -0.55 8.24 8.80 3hrzA1 VAL 307 HA -0.12 0.19 0.90 -0.75 4.13 4.34 3hrzA1 VAL 307 HB -0.30 -0.07 0.02 -0.04 2.12 1.72 3hrzA1 VAL 307 HG13 -0.17 0.00 -0.21 -0.04 0.97 0.56 3hrzA1 VAL 307 HG23 -0.82 0.03 -0.15 -0.04 0.95 -0.03 3hrzA1 VAL 308 H -0.05 0.24 0.15 -0.55 8.24 8.03 3hrzA1 VAL 308 HA 0.00 0.26 1.21 -0.75 4.13 4.85 3hrzA1 VAL 308 HB -0.02 0.00 0.17 -0.04 2.12 2.23 3hrzA1 VAL 308 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.78 3hrzA1 VAL 308 HG23 0.00 -0.02 -0.09 -0.04 0.95 0.80 3hrzA1 THR 309 H -0.01 0.73 0.36 -0.55 8.28 8.81 3hrzA1 THR 309 HA -0.04 0.22 0.73 -0.75 4.39 4.55 3hrzA1 THR 309 HB -0.03 -0.07 0.16 -0.04 4.32 4.33 3hrzA1 THR 309 HG23 -0.06 0.01 -0.01 -0.04 1.22 1.12 3hrzA1 GLU 310 H -0.03 0.30 0.18 -0.55 8.60 8.51 3hrzA1 GLU 310 HA -0.01 0.24 1.09 -0.75 4.29 4.86 3hrzA1 GLU 310 HB2 -0.04 0.00 -0.25 -0.04 2.09 1.76 3hrzA1 GLU 310 HB3 -0.04 -0.00 -0.01 -0.04 1.99 1.89 3hrzA1 GLU 310 HG2 -0.01 -0.05 -0.55 -0.04 2.34 1.68 3hrzA1 GLU 310 HG3 0.05 0.06 -0.30 -0.04 2.34 2.12 3hrzA1 GLN 311 H 0.01 0.63 0.28 -0.55 8.47 8.84 3hrzA1 GLN 311 HA 0.02 0.16 0.89 -0.75 4.36 4.67 3hrzA1 GLN 311 HB2 0.03 -0.02 0.03 -0.04 2.15 2.16 3hrzA1 GLN 311 HB3 0.04 -0.08 0.18 -0.04 2.02 2.12 3hrzA1 GLN 311 HG2 0.16 -0.06 -0.10 -0.04 2.40 2.36 3hrzA1 GLN 311 HG3 0.08 0.04 -0.33 -0.04 2.39 2.15 3hrzA1 GLN 311 HE21 0.04 -0.01 0.03 -0.04 6.97 6.99 3hrzA1 GLN 311 HE22 0.05 0.30 -0.03 -0.04 7.69 7.97 3hrzA1 SER 312 H 0.01 0.22 0.09 -0.55 8.46 8.23 3hrzA1 SER 312 HA 0.04 0.23 1.06 -0.75 4.49 5.07 3hrzA1 SER 312 HB2 -0.03 -0.04 0.11 -0.04 3.95 3.95 3hrzA1 SER 312 HB3 -0.02 -0.01 -0.10 -0.04 3.93 3.76 3hrzA1 GLY 313 H -0.05 0.15 0.10 -0.55 8.43 8.09 3hrzA1 GLY 313 HA2 -0.19 0.04 0.29 -0.51 4.01 3.63 3hrzA1 GLY 313 HA3 -0.04 0.07 0.29 -0.51 4.01 3.82 3hrzA1 ILE 314 H -0.08 0.27 -0.31 -0.55 8.25 7.57 3hrzA1 ILE 314 HA 0.02 0.30 0.76 -0.75 4.18 4.51 3hrzA1 ILE 314 HB -0.25 -0.04 0.10 -0.04 1.89 1.65 3hrzA1 ILE 314 HG12 -0.03 0.02 -0.30 -0.04 1.49 1.15 3hrzA1 ILE 314 HG13 -0.05 -0.09 -0.17 -0.04 1.21 0.86 3hrzA1 ILE 314 HG23 -0.35 -0.00 -0.35 -0.04 0.93 0.18 3hrzA1 ILE 314 HD13 0.11 0.03 -0.14 -0.04 0.88 0.84 3hrzA1 HIS 315 H 0.18 0.32 0.11 -0.55 8.41 8.47 3hrzA1 HIS 315 HA 0.01 0.13 0.37 -0.75 4.63 4.39 3hrzA1 HIS 315 HB2 0.02 -0.08 0.09 -0.04 3.26 3.25 3hrzA1 HIS 315 HB3 -0.01 0.03 -0.06 -0.04 3.20 3.12 3hrzA1 HIS 315 HD2 0.02 0.08 -0.03 -0.04 6.97 7.00 3hrzA1 HIS 315 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 3hrzA1 ILE 316 H 0.07 0.64 0.35 -0.55 8.25 8.76 3hrzA1 ILE 316 HA 0.10 0.27 0.89 -0.75 4.18 4.69 3hrzA1 ILE 316 HB 0.08 0.09 0.20 -0.04 1.89 2.22 3hrzA1 ILE 316 HG12 0.13 -0.03 -0.10 -0.04 1.49 1.44 3hrzA1 ILE 316 HG13 0.02 0.00 -0.05 -0.04 1.21 1.15 3hrzA1 ILE 316 HG23 0.11 -0.02 -0.14 -0.04 0.93 0.84 3hrzA1 ILE 316 HD13 0.09 -0.00 -0.25 -0.04 0.88 0.67 3hrzA1 VAL 317 H 0.03 0.46 0.26 -0.55 8.24 8.45 3hrzA1 VAL 317 HA 0.01 0.21 0.95 -0.75 4.13 4.55 3hrzA1 VAL 317 HB -0.09 -0.09 0.14 -0.04 2.12 2.04 3hrzA1 VAL 317 HG13 -0.02 0.00 -0.29 -0.04 0.97 0.62 3hrzA1 VAL 317 HG23 -0.18 0.02 -0.20 -0.04 0.95 0.55 3hrzA1 ALA 318 H -0.00 0.22 0.21 -0.55 8.40 8.28 3hrzA1 ALA 318 HA 0.14 0.04 0.87 -0.75 4.34 4.63 3hrzA1 ALA 318 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 3hrzA1 SER 319 H -0.05 0.16 0.05 -0.55 8.46 8.08 3hrzA1 SER 319 HA 0.05 0.22 0.78 -0.75 4.49 4.78 3hrzA1 SER 319 HB2 -0.03 0.16 -0.25 -0.04 3.95 3.79 3hrzA1 SER 319 HB3 -0.08 -0.04 0.01 -0.04 3.93 3.78 3hrzA1 PRO 320 HA -1.46 0.08 0.53 -0.51 4.44 3.08 3hrzA1 PRO 320 HB2 -1.33 0.03 -0.04 -0.04 2.28 0.90 3hrzA1 PRO 320 HB3 -1.07 -0.02 0.08 -0.04 2.02 0.97 3hrzA1 PRO 320 HG2 -0.39 0.01 0.02 -0.04 2.03 1.63 3hrzA1 PRO 320 HG3 -0.11 0.00 0.02 -0.04 2.03 1.89 3hrzA1 PRO 320 HD2 -0.26 0.13 0.22 -0.04 3.68 3.74 3hrzA1 PRO 320 HD3 -0.02 0.18 0.24 -0.04 3.65 4.00 3hrzA1 TYR 321 H -0.27 0.09 -0.22 -0.55 8.29 7.35 3hrzA1 TYR 321 HA -0.19 0.35 0.98 -0.75 4.56 4.95 3hrzA1 TYR 321 HB2 -0.12 -0.13 0.01 -0.04 3.06 2.77 3hrzA1 TYR 321 HB3 -0.13 0.06 0.02 -0.04 2.98 2.89 3hrzA1 TYR 321 HD2 -0.09 0.04 -0.08 -0.04 7.15 6.98 3hrzA1 TYR 321 HE2 -0.09 -0.03 -0.07 -0.04 6.85 6.62 3hrzA1 GLN 322 H -0.05 0.65 0.31 -0.55 8.47 8.83 3hrzA1 GLN 322 HA -0.19 0.11 0.68 -0.75 4.36 4.21 3hrzA1 GLN 322 HB2 -0.17 -0.04 -0.02 -0.04 2.15 1.89 3hrzA1 GLN 322 HB3 -0.43 0.05 -0.03 -0.04 2.02 1.57 3hrzA1 GLN 322 HG2 -0.15 0.02 -0.06 -0.04 2.40 2.17 3hrzA1 GLN 322 HG3 -0.14 -0.06 -0.57 -0.04 2.39 1.59 3hrzA1 GLN 322 HE21 -0.14 0.09 0.00 -0.04 6.97 6.88 3hrzA1 GLN 322 HE22 -0.14 -0.06 -0.03 -0.04 7.69 7.43 3hrzA1 ILE 323 H -0.30 0.19 0.05 -0.55 8.25 7.63 3hrzA1 ILE 323 HA -0.32 0.28 1.02 -0.75 4.18 4.41 3hrzA1 ILE 323 HB -0.29 0.01 -0.15 -0.04 1.89 1.41 3hrzA1 ILE 323 HG12 -0.17 0.03 -0.22 -0.04 1.49 1.08 3hrzA1 ILE 323 HG13 -0.16 -0.12 -0.39 -0.04 1.21 0.51 3hrzA1 ILE 323 HG23 -0.53 -0.01 -0.28 -0.04 0.93 0.06 3hrzA1 ILE 323 HD13 -0.09 -0.04 -0.44 -0.04 0.88 0.26 3hrzA1 HIS 324 H -0.21 0.83 0.36 -0.55 8.41 8.85 3hrzA1 HIS 324 HA -0.22 0.17 0.92 -0.75 4.63 4.76 3hrzA1 HIS 324 HB2 0.10 0.02 0.06 -0.04 3.26 3.40 3hrzA1 HIS 324 HB3 0.02 -0.12 0.08 -0.04 3.20 3.14 3hrzA1 HIS 324 HD2 -0.43 0.05 -0.24 -0.04 6.97 6.31 3hrzA1 HIS 324 HE1 -0.08 0.02 -0.08 -0.04 7.75 7.57 3hrzA1 PHE 325 H 0.08 0.22 0.12 -0.55 8.34 8.20 3hrzA1 PHE 325 HA 0.07 0.27 0.92 -0.75 4.62 5.12 3hrzA1 PHE 325 HB2 0.03 0.02 0.04 -0.04 3.15 3.20 3hrzA1 PHE 325 HB3 0.03 0.07 0.14 -0.04 3.06 3.25 3hrzA1 PHE 325 HD2 0.02 0.10 -0.11 -0.04 7.28 7.25 3hrzA1 PHE 325 HE2 0.00 -0.05 -0.48 -0.04 7.38 6.81 3hrzA1 PHE 325 HZ -0.00 -0.04 -0.16 -0.04 7.32 7.08 3hrzA1 THR 326 H 0.14 0.07 -0.14 -0.55 8.28 7.81 3hrzA1 THR 326 HA 0.01 0.12 0.29 -0.75 4.39 4.05 3hrzA1 THR 326 HB -0.13 0.10 0.05 -0.04 4.32 4.30 3hrzA1 THR 326 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22 3hrzA1 LYS 327 H 0.06 0.04 -0.59 -0.55 8.42 7.37 3hrzA1 LYS 327 HA -0.22 0.25 0.88 -0.75 4.32 4.48 3hrzA1 LYS 327 HB2 0.01 -0.03 -0.14 -0.04 1.87 1.68 3hrzA1 LYS 327 HB3 0.10 0.00 0.09 -0.04 1.79 1.94 3hrzA1 LYS 327 HG2 -0.40 0.07 -0.10 -0.04 1.46 0.99 3hrzA1 LYS 327 HG3 -0.31 -0.07 -0.30 -0.04 1.46 0.74 3hrzA1 LYS 327 HD2 -0.48 -0.03 -0.14 -0.04 1.69 0.99 3hrzA1 LYS 327 HD3 -0.02 -0.04 -0.08 -0.04 1.68 1.50 3hrzA1 LYS 327 HE2 -0.86 0.03 -0.06 -0.04 2.99 2.07 3hrzA1 LYS 327 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.87 3hrzA1 THR 328 H 0.08 0.46 -0.18 -0.55 8.28 8.08 3hrzA1 THR 328 HA 0.06 0.23 1.03 -0.75 4.39 4.94 3hrzA1 THR 328 HB 0.15 0.17 0.06 -0.04 4.32 4.66 3hrzA1 THR 328 HG23 0.14 0.08 -0.04 -0.04 1.22 1.36 3hrzA1 PRO 329 HA 0.12 -0.02 0.39 -0.51 4.44 4.42 3hrzA1 PRO 329 HB2 0.29 0.11 0.03 -0.04 2.28 2.67 3hrzA1 PRO 329 HB3 0.21 0.12 -0.16 -0.04 2.02 2.14 3hrzA1 PRO 329 HG2 0.09 0.01 0.12 -0.04 2.03 2.20 3hrzA1 PRO 329 HG3 0.10 0.13 -0.02 -0.04 2.03 2.20 3hrzA1 PRO 329 HD2 -0.03 0.16 0.29 -0.04 3.68 4.07 3hrzA1 PRO 329 HD3 0.04 0.22 0.25 -0.04 3.65 4.13 3hrzA1 LYS 330 H 0.03 0.16 0.15 -0.55 8.42 8.21 3hrzA1 LYS 330 HA -0.12 0.17 0.70 -0.75 4.32 4.32 3hrzA1 LYS 330 HB2 -0.30 -0.02 0.12 -0.04 1.87 1.63 3hrzA1 LYS 330 HB3 -0.51 -0.03 0.20 -0.04 1.79 1.41 3hrzA1 LYS 330 HG2 -0.11 -0.03 0.05 -0.04 1.46 1.33 3hrzA1 LYS 330 HG3 -0.13 -0.01 0.03 -0.04 1.46 1.31 3hrzA1 LYS 330 HD2 -0.01 0.06 -0.30 -0.04 1.69 1.39 3hrzA1 LYS 330 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.60 3hrzA1 LYS 330 HE2 0.01 -0.09 -0.03 -0.04 2.99 2.85 3hrzA1 LYS 330 HE3 0.01 -0.05 -0.06 -0.04 2.99 2.85 3hrzA1 TYR 331 H 0.18 0.17 -0.25 -0.55 8.29 7.84 3hrzA1 TYR 331 HA 0.08 0.28 0.94 -0.75 4.56 5.10 3hrzA1 TYR 331 HB2 0.13 -0.17 0.04 -0.04 3.06 3.01 3hrzA1 TYR 331 HB3 0.07 0.14 0.05 -0.04 2.98 3.20 3hrzA1 TYR 331 HD2 0.05 0.14 -0.18 -0.04 7.15 7.11 3hrzA1 TYR 331 HE2 0.03 0.04 -0.07 -0.04 6.85 6.81 3hrzA1 PHE 332 H -0.10 0.49 0.12 -0.55 8.34 8.29 3hrzA1 PHE 332 HA 0.17 0.20 0.80 -0.75 4.62 5.03 3hrzA1 PHE 332 HB2 -0.02 0.03 -0.12 -0.04 3.15 3.00 3hrzA1 PHE 332 HB3 -0.28 0.02 -0.36 -0.04 3.06 2.40 3hrzA1 PHE 332 HD2 -0.10 -0.01 -0.69 -0.04 7.28 6.44 3hrzA1 PHE 332 HE2 -0.04 0.08 -0.45 -0.04 7.38 6.93 3hrzA1 PHE 332 HZ -0.01 -0.12 -0.80 -0.04 7.32 6.35 3hrzA1 LYS 333 H 0.14 0.23 -0.01 -0.55 8.42 8.23 3hrzA1 LYS 333 HA -0.23 0.19 0.92 -0.75 4.32 4.45 3hrzA1 LYS 333 HB2 -0.16 -0.00 0.03 -0.04 1.87 1.70 3hrzA1 LYS 333 HB3 -0.49 0.06 -0.08 -0.04 1.79 1.24 3hrzA1 LYS 333 HG2 -0.01 0.04 -0.12 -0.04 1.46 1.33 3hrzA1 LYS 333 HG3 -0.02 0.01 -0.12 -0.04 1.46 1.29 3hrzA1 LYS 333 HD2 0.07 -0.20 -0.18 -0.04 1.69 1.34 3hrzA1 LYS 333 HD3 -0.07 0.04 -0.02 -0.04 1.68 1.59 3hrzA1 LYS 333 HE2 0.06 0.28 0.15 -0.04 2.99 3.44 3hrzA1 LYS 333 HE3 0.05 -0.06 -0.01 -0.04 2.99 2.93 3hrzA1 PRO 334 HA 0.23 -0.00 0.29 -0.51 4.44 4.44 3hrzA1 PRO 334 HB2 -0.02 -0.05 0.04 -0.04 2.28 2.21 3hrzA1 PRO 334 HB3 0.12 0.20 0.04 -0.04 2.02 2.33 3hrzA1 PRO 334 HG2 0.06 -0.01 0.08 -0.04 2.03 2.11 3hrzA1 PRO 334 HG3 0.04 0.18 0.06 -0.04 2.03 2.27 3hrzA1 PRO 334 HD2 -0.33 0.06 0.20 -0.04 3.68 3.58 3hrzA1 PRO 334 HD3 -0.43 0.21 0.11 -0.04 3.65 3.49 3hrzA1 GLY 335 H 0.04 0.27 -0.12 -0.55 8.43 8.07 3hrzA1 GLY 335 HA2 0.01 -0.02 0.25 -0.51 4.01 3.75 3hrzA1 GLY 335 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 3hrzA1 MET 336 H -0.04 0.44 -0.32 -0.55 8.47 8.01 3hrzA1 MET 336 HA -0.03 0.12 0.76 -0.75 4.52 4.61 3hrzA1 MET 336 HB2 -0.14 0.10 -0.10 -0.04 2.15 1.98 3hrzA1 MET 336 HB3 -0.16 0.05 -0.07 -0.04 2.03 1.81 3hrzA1 MET 336 HG2 -0.01 -0.00 -0.05 -0.04 2.63 2.53 3hrzA1 MET 336 HG3 -0.05 0.02 -0.35 -0.04 2.56 2.13 3hrzA1 MET 336 HE3 -0.06 -0.00 -0.27 -0.04 2.10 1.73 3hrzA1 PRO 337 HA -0.02 0.13 0.56 -0.51 4.44 4.60 3hrzA1 PRO 337 HB2 -0.04 -0.00 -0.10 -0.04 2.28 2.10 3hrzA1 PRO 337 HB3 -0.02 0.00 -0.11 -0.04 2.02 1.85 3hrzA1 PRO 337 HG2 -0.00 0.02 -0.01 -0.04 2.03 2.00 3hrzA1 PRO 337 HG3 -0.01 0.01 -0.02 -0.04 2.03 1.97 3hrzA1 PRO 337 HD2 -0.04 0.10 0.13 -0.04 3.68 3.83 3hrzA1 PRO 337 HD3 -0.02 0.16 0.15 -0.04 3.65 3.90 3hrzA1 TYR 338 H 0.03 0.76 0.33 -0.55 8.29 8.86 3hrzA1 TYR 338 HA -0.14 0.12 0.77 -0.75 4.56 4.55 3hrzA1 TYR 338 HB2 -0.10 -0.00 -0.04 -0.04 3.06 2.88 3hrzA1 TYR 338 HB3 -0.19 -0.02 0.09 -0.04 2.98 2.82 3hrzA1 TYR 338 HD2 -0.09 -0.09 -0.13 -0.04 7.15 6.80 3hrzA1 TYR 338 HE2 -0.06 0.02 -0.16 -0.04 6.85 6.60 3hrzA1 GLU 339 H -0.40 0.20 0.10 -0.55 8.60 7.95 3hrzA1 GLU 339 HA -0.23 0.13 0.80 -0.75 4.29 4.24 3hrzA1 GLU 339 HB2 -0.16 0.03 0.16 -0.04 2.09 2.08 3hrzA1 GLU 339 HB3 -0.14 0.02 -0.04 -0.04 1.99 1.79 3hrzA1 GLU 339 HG2 -0.06 -0.03 -0.20 -0.04 2.34 2.02 3hrzA1 GLU 339 HG3 0.07 0.04 -0.06 -0.04 2.34 2.35 3hrzA1 LEU 340 H -0.20 0.88 0.32 -0.55 8.37 8.82 3hrzA1 LEU 340 HA -0.18 0.16 0.76 -0.75 4.35 4.34 3hrzA1 LEU 340 HB2 0.16 -0.01 -0.09 -0.04 1.64 1.67 3hrzA1 LEU 340 HB3 -0.02 0.00 0.11 -0.04 1.64 1.69 3hrzA1 LEU 340 HG 0.11 -0.02 -0.52 -0.04 1.64 1.18 3hrzA1 LEU 340 HD13 0.10 0.01 -0.13 -0.04 0.93 0.87 3hrzA1 LEU 340 HD23 0.06 -0.03 -0.19 -0.04 0.89 0.69 3hrzA1 THR 341 H -0.01 0.25 0.08 -0.55 8.28 8.06 3hrzA1 THR 341 HA 0.02 0.12 0.84 -0.75 4.39 4.62 3hrzA1 THR 341 HB 0.06 0.11 -0.11 -0.04 4.32 4.34 3hrzA1 THR 341 HG23 0.06 -0.03 -0.26 -0.04 1.22 0.95 3hrzA1 VAL 342 H 0.06 0.63 0.26 -0.55 8.24 8.65 3hrzA1 VAL 342 HA 0.13 0.19 0.78 -0.75 4.13 4.48 3hrzA1 VAL 342 HB 0.04 -0.05 0.08 -0.04 2.12 2.14 3hrzA1 VAL 342 HG13 -0.04 -0.01 -0.23 -0.04 0.97 0.65 3hrzA1 VAL 342 HG23 0.13 0.01 -0.21 -0.04 0.95 0.84 3hrzA1 TYR 343 H 0.08 0.49 0.22 -0.55 8.29 8.54 3hrzA1 TYR 343 HA -0.00 0.24 0.87 -0.75 4.56 4.92 3hrzA1 TYR 343 HB2 0.03 -0.03 -0.14 -0.04 3.06 2.88 3hrzA1 TYR 343 HB3 0.04 -0.08 0.11 -0.04 2.98 3.01 3hrzA1 TYR 343 HD2 -0.03 -0.05 -0.12 -0.04 7.15 6.91 3hrzA1 TYR 343 HE2 -0.07 0.08 -0.04 -0.04 6.85 6.78 3hrzA1 VAL 344 H -0.03 0.75 0.32 -0.55 8.24 8.73 3hrzA1 VAL 344 HA -0.21 0.40 1.16 -0.75 4.13 4.72 3hrzA1 VAL 344 HB -0.16 0.08 0.18 -0.04 2.12 2.17 3hrzA1 VAL 344 HG13 -0.24 -0.02 -0.09 -0.04 0.97 0.58 3hrzA1 VAL 344 HG23 -0.13 -0.02 -0.18 -0.04 0.95 0.58 3hrzA1 THR 345 H -0.18 0.51 0.35 -0.55 8.28 8.41 3hrzA1 THR 345 HA -0.16 0.10 1.04 -0.75 4.39 4.62 3hrzA1 THR 345 HB -0.10 -0.00 -0.02 -0.04 4.32 4.16 3hrzA1 THR 345 HG23 -0.54 -0.01 -0.29 -0.04 1.22 0.34 3hrzA1 ASN 346 H -0.01 0.55 0.14 -0.55 8.53 8.66 3hrzA1 ASN 346 HA -0.03 0.31 0.78 -0.75 4.76 5.06 3hrzA1 ASN 346 HB2 0.02 -0.13 0.09 -0.04 2.88 2.82 3hrzA1 ASN 346 HB3 0.02 0.03 0.17 -0.04 2.79 2.97 3hrzA1 ASN 346 HD21 0.07 0.03 -0.08 -0.04 7.03 7.01 3hrzA1 ASN 346 HD22 0.04 -0.07 -0.08 -0.04 7.74 7.60 3hrzA1 PRO 347 HA -0.20 0.10 0.23 -0.51 4.44 4.06 3hrzA1 PRO 347 HB2 -0.06 0.04 -0.00 -0.04 2.28 2.21 3hrzA1 PRO 347 HB3 -0.18 0.02 0.04 -0.04 2.02 1.86 3hrzA1 PRO 347 HG2 -0.13 -0.02 0.02 -0.04 2.03 1.86 3hrzA1 PRO 347 HG3 -0.31 0.12 -0.04 -0.04 2.03 1.75 3hrzA1 PRO 347 HD2 -0.01 0.04 0.17 -0.04 3.68 3.84 3hrzA1 PRO 347 HD3 -0.22 0.44 0.31 -0.04 3.65 4.14 3hrzA1 ASP 348 H -0.03 0.00 -0.40 -0.55 8.40 7.42 3hrzA1 ASP 348 HA -0.05 0.21 0.73 -0.75 4.63 4.76 3hrzA1 ASP 348 HB2 0.09 0.03 0.16 -0.04 2.71 2.95 3hrzA1 ASP 348 HB3 0.13 0.09 0.12 -0.04 2.70 3.00 3hrzA1 GLY 349 H -0.05 0.50 -0.26 -0.55 8.43 8.07 3hrzA1 GLY 349 HA2 -0.05 0.04 0.22 -0.51 4.01 3.71 3hrzA1 GLY 349 HA3 -0.03 0.14 0.43 -0.51 4.01 4.05 3hrzA1 SER 350 H 0.01 -0.05 -0.28 -0.55 8.46 7.59 3hrzA1 SER 350 HA 0.04 0.16 0.66 -0.75 4.49 4.60 3hrzA1 SER 350 HB2 0.04 0.09 0.08 -0.04 3.95 4.12 3hrzA1 SER 350 HB3 0.03 0.01 0.07 -0.04 3.93 4.00 3hrzA1 PRO 351 HA -0.03 0.18 0.51 -0.51 4.44 4.59 3hrzA1 PRO 351 HB2 0.05 0.03 -0.13 -0.04 2.28 2.19 3hrzA1 PRO 351 HB3 0.18 0.17 -0.40 -0.04 2.02 1.92 3hrzA1 PRO 351 HG2 0.08 -0.00 0.09 -0.04 2.03 2.16 3hrzA1 PRO 351 HG3 0.19 0.10 0.06 -0.04 2.03 2.34 3hrzA1 PRO 351 HD2 0.05 0.04 0.21 -0.04 3.68 3.94 3hrzA1 PRO 351 HD3 0.07 0.14 0.27 -0.04 3.65 4.09 3hrzA1 ALA 352 H -0.07 0.70 0.28 -0.55 8.40 8.76 3hrzA1 ALA 352 HA 0.03 0.10 0.84 -0.75 4.34 4.55 3hrzA1 ALA 352 HB3 -0.00 -0.01 -0.17 -0.04 1.41 1.18 3hrzA1 ALA 353 H -0.03 0.16 0.04 -0.55 8.40 8.02 3hrzA1 ALA 353 HA -0.16 0.20 0.38 -0.75 4.34 4.01 3hrzA1 ALA 353 HB3 -0.36 -0.00 -0.08 -0.04 1.41 0.92 3hrzA1 HIS 354 H -0.23 0.50 0.01 -0.55 8.41 8.15 3hrzA1 HIS 354 HA -0.01 0.10 0.26 -0.75 4.63 4.23 3hrzA1 HIS 354 HB2 0.04 0.16 -0.05 -0.04 3.26 3.37 3hrzA1 HIS 354 HB3 0.01 -0.05 0.14 -0.04 3.20 3.26 3hrzA1 HIS 354 HD2 0.03 0.04 -0.15 -0.04 6.97 6.84 3hrzA1 HIS 354 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.68 3hrzA1 VAL 355 H -0.06 0.13 -0.34 -0.55 8.24 7.42 3hrzA1 VAL 355 HA 0.01 0.20 0.88 -0.75 4.13 4.47 3hrzA1 VAL 355 HB -0.24 -0.01 -0.02 -0.04 2.12 1.81 3hrzA1 VAL 355 HG13 -0.38 0.03 -0.14 -0.04 0.97 0.43 3hrzA1 VAL 355 HG23 -0.45 0.03 -0.29 -0.04 0.95 0.20 3hrzA1 PRO 356 HA -0.02 0.17 0.71 -0.51 4.44 4.79 3hrzA1 PRO 356 HB2 -0.02 -0.01 -0.11 -0.04 2.28 2.10 3hrzA1 PRO 356 HB3 -0.03 0.06 0.06 -0.04 2.02 2.06 3hrzA1 PRO 356 HG2 -0.11 0.05 0.05 -0.04 2.03 1.98 3hrzA1 PRO 356 HG3 -0.07 0.06 0.05 -0.04 2.03 2.02 3hrzA1 PRO 356 HD2 -0.01 -0.06 0.13 -0.04 3.68 3.69 3hrzA1 PRO 356 HD3 -0.05 0.35 0.30 -0.04 3.65 4.21 3hrzA1 VAL 357 H -0.02 0.79 0.46 -0.55 8.24 8.93 3hrzA1 VAL 357 HA -0.02 0.18 0.87 -0.75 4.13 4.41 3hrzA1 VAL 357 HB -0.01 -0.01 -0.04 -0.04 2.12 2.02 3hrzA1 VAL 357 HG13 -0.06 0.01 -0.28 -0.04 0.97 0.59 3hrzA1 VAL 357 HG23 -0.00 0.01 -0.22 -0.04 0.95 0.69 3hrzA1 VAL 358 H 0.01 0.54 0.27 -0.55 8.24 8.51 3hrzA1 VAL 358 HA 0.02 0.30 0.88 -0.75 4.13 4.58 3hrzA1 VAL 358 HB 0.02 -0.01 -0.10 -0.04 2.12 1.99 3hrzA1 VAL 358 HG13 0.01 -0.03 -0.26 -0.04 0.97 0.65 3hrzA1 VAL 358 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 3hrzA1 SER 359 H 0.05 0.51 0.19 -0.55 8.46 8.67 3hrzA1 SER 359 HA 0.06 0.33 1.01 -0.75 4.49 5.13 3hrzA1 SER 359 HB2 0.07 0.06 0.07 -0.04 3.95 4.11 3hrzA1 SER 359 HB3 0.10 -0.04 0.17 -0.04 3.93 4.12 3hrzA1 GLU 360 H 0.01 0.27 0.06 -0.55 8.60 8.39 3hrzA1 GLU 360 HA -0.09 0.10 0.28 -0.75 4.29 3.83 3hrzA1 GLU 360 HB2 -0.05 -0.01 0.10 -0.04 2.09 2.09 3hrzA1 GLU 360 HB3 -0.10 0.04 0.00 -0.04 1.99 1.88 3hrzA1 GLU 360 HG2 -0.03 0.02 -0.04 -0.04 2.34 2.25 3hrzA1 GLU 360 HG3 -0.01 0.03 -0.04 -0.04 2.34 2.28 3hrzA1 ALA 361 H -0.04 0.11 -0.03 -0.55 8.40 7.89 3hrzA1 ALA 361 HA -0.23 0.08 0.34 -0.75 4.34 3.78 3hrzA1 ALA 361 HB3 -0.17 0.01 0.07 -0.04 1.41 1.28 3hrzA1 PHE 362 H 0.13 0.09 -0.50 -0.55 8.34 7.52 3hrzA1 PHE 362 HA 0.03 0.21 0.85 -0.75 4.62 4.96 3hrzA1 PHE 362 HB2 -0.01 -0.03 0.02 -0.04 3.15 3.08 3hrzA1 PHE 362 HB3 0.02 0.02 0.11 -0.04 3.06 3.16 3hrzA1 PHE 362 HD2 -0.03 -0.07 -0.00 -0.04 7.28 7.14 3hrzA1 PHE 362 HE2 -0.09 0.13 0.00 -0.04 7.38 7.38 3hrzA1 PHE 362 HZ -0.15 0.02 -0.05 -0.04 7.32 7.10 3hrzA1 HIS 363 H -0.21 0.39 -0.20 -0.55 8.41 7.84 3hrzA1 HIS 363 HA 0.04 -0.01 0.33 -0.75 4.63 4.23 3hrzA1 HIS 363 HB2 0.03 0.14 0.08 -0.04 3.26 3.48 3hrzA1 HIS 363 HB3 0.02 -0.07 0.20 -0.04 3.20 3.31 3hrzA1 HIS 363 HD2 0.00 -0.05 0.02 -0.04 6.97 6.89 3hrzA1 HIS 363 HE1 -0.05 -0.03 -0.03 -0.04 7.75 7.60 3hrzA1 SER 364 H 0.11 0.34 -0.08 -0.55 8.46 8.28 3hrzA1 SER 364 HA 0.07 0.19 0.87 -0.75 4.49 4.87 3hrzA1 SER 364 HB2 0.10 -0.06 -0.00 -0.04 3.95 3.94 3hrzA1 SER 364 HB3 0.04 -0.07 -0.12 -0.04 3.93 3.74 3hrzA1 MET 365 H 0.03 0.28 0.23 -0.55 8.47 8.47 3hrzA1 MET 365 HA 0.02 0.29 1.06 -0.75 4.52 5.14 3hrzA1 MET 365 HB2 0.02 -0.04 0.01 -0.04 2.15 2.11 3hrzA1 MET 365 HB3 0.01 0.03 0.07 -0.04 2.03 2.10 3hrzA1 MET 365 HG2 0.03 0.04 -0.17 -0.04 2.63 2.49 3hrzA1 MET 365 HG3 0.04 -0.01 -0.32 -0.04 2.56 2.24 3hrzA1 MET 365 HE3 0.02 -0.00 -0.04 -0.04 2.10 2.03 3hrzA1 GLY 366 H 0.01 0.63 0.34 -0.55 8.43 8.85 3hrzA1 GLY 366 HA2 0.00 0.07 0.35 -0.51 4.01 3.92 3hrzA1 GLY 366 HA3 0.00 0.07 0.33 -0.51 4.01 3.90 3hrzA1 THR 367 H 0.00 0.25 0.14 -0.55 8.28 8.12 3hrzA1 THR 367 HA -0.01 0.25 0.89 -0.75 4.39 4.77 3hrzA1 THR 367 HB 0.02 0.02 -0.27 -0.04 4.32 4.05 3hrzA1 THR 367 HG23 -0.01 -0.02 -0.22 -0.04 1.22 0.94 3hrzA1 THR 368 H -0.03 0.51 0.06 -0.55 8.28 8.27 3hrzA1 THR 368 HA -0.01 0.19 0.03 -0.75 4.39 3.84 3hrzA1 THR 368 HB -0.03 -0.08 -0.36 -0.04 4.32 3.81 3hrzA1 THR 368 HG23 -0.05 0.05 -0.15 -0.04 1.22 1.03 3hrzA1 LEU 369 H -0.02 0.53 0.28 -0.55 8.37 8.61 3hrzA1 LEU 369 HA -0.06 0.18 0.79 -0.75 4.35 4.51 3hrzA1 LEU 369 HB2 -0.03 -0.11 0.15 -0.04 1.64 1.61 3hrzA1 LEU 369 HB3 -0.03 -0.07 0.23 -0.04 1.64 1.73 3hrzA1 LEU 369 HG -0.01 0.16 0.17 -0.04 1.64 1.91 3hrzA1 LEU 369 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.90 3hrzA1 LEU 369 HD23 -0.00 0.01 0.03 -0.04 0.89 0.89 3hrzA1 SER 370 H -0.07 0.20 0.17 -0.55 8.46 8.22 3hrzA1 SER 370 HA -0.14 0.07 0.31 -0.75 4.49 3.97 3hrzA1 SER 370 HB2 -0.04 0.06 0.12 -0.04 3.95 4.05 3hrzA1 SER 370 HB3 -0.05 -0.00 0.16 -0.04 3.93 4.00 3hrzA1 ASP 371 H -0.03 -0.03 -0.40 -0.55 8.40 7.40 3hrzA1 ASP 371 HA 0.03 0.25 0.76 -0.75 4.63 4.92 3hrzA1 ASP 371 HB2 -0.00 0.10 0.14 -0.04 2.71 2.91 3hrzA1 ASP 371 HB3 -0.02 -0.01 0.03 -0.04 2.70 2.66 3hrzA1 GLY 372 H -0.00 0.62 -0.40 -0.55 8.43 8.10 3hrzA1 GLY 372 HA2 -0.00 0.26 0.15 -0.51 4.01 3.90 3hrzA1 GLY 372 HA3 0.13 0.11 0.45 -0.51 4.01 4.19 3hrzA1 THR 373 H 0.05 -0.08 -0.23 -0.55 8.28 7.47 3hrzA1 THR 373 HA 0.12 0.51 1.12 -0.75 4.39 5.38 3hrzA1 THR 373 HB 0.05 0.06 -0.05 -0.04 4.32 4.34 3hrzA1 THR 373 HG23 0.04 0.04 -0.16 -0.04 1.22 1.10 3hrzA1 ALA 374 H 0.04 0.62 0.28 -0.55 8.40 8.79 3hrzA1 ALA 374 HA -0.00 0.11 0.65 -0.75 4.34 4.34 3hrzA1 ALA 374 HB3 0.00 -0.01 -0.29 -0.04 1.41 1.07 3hrzA1 LYS 375 H -0.01 0.15 0.07 -0.55 8.42 8.07 3hrzA1 LYS 375 HA -0.02 0.28 0.99 -0.75 4.32 4.82 3hrzA1 LYS 375 HB2 -0.04 0.01 -0.00 -0.04 1.87 1.80 3hrzA1 LYS 375 HB3 -0.03 -0.03 0.10 -0.04 1.79 1.79 3hrzA1 LYS 375 HG2 -0.05 -0.07 -0.38 -0.04 1.46 0.91 3hrzA1 LYS 375 HG3 -0.07 0.04 -0.21 -0.04 1.46 1.18 3hrzA1 LYS 375 HD2 -0.06 0.04 -0.04 -0.04 1.69 1.58 3hrzA1 LYS 375 HD3 -0.07 -0.05 -0.11 -0.04 1.68 1.41 3hrzA1 LYS 375 HE2 -0.09 -0.04 -0.10 -0.04 2.99 2.73 3hrzA1 LYS 375 HE3 -0.06 -0.04 -0.08 -0.04 2.99 2.78 3hrzA1 LEU 376 H -0.02 0.85 0.28 -0.55 8.37 8.93 3hrzA1 LEU 376 HA -0.02 0.16 0.85 -0.75 4.35 4.60 3hrzA1 LEU 376 HB2 -0.02 -0.01 -0.02 -0.04 1.64 1.55 3hrzA1 LEU 376 HB3 -0.01 -0.00 -0.12 -0.04 1.64 1.47 3hrzA1 LEU 376 HG 0.01 0.05 -0.34 -0.04 1.64 1.32 3hrzA1 LEU 376 HD13 0.03 -0.02 -0.29 -0.04 0.93 0.60 3hrzA1 LEU 376 HD23 0.01 0.02 -0.48 -0.04 0.89 0.39 3hrzA1 ILE 377 H -0.02 0.18 0.09 -0.55 8.25 7.94 3hrzA1 ILE 377 HA -0.08 0.23 0.84 -0.75 4.18 4.42 3hrzA1 ILE 377 HB -0.01 -0.02 0.09 -0.04 1.89 1.90 3hrzA1 ILE 377 HG12 -0.03 -0.01 -0.05 -0.04 1.49 1.36 3hrzA1 ILE 377 HG13 -0.02 0.00 -0.07 -0.04 1.21 1.08 3hrzA1 ILE 377 HG23 -0.03 -0.00 -0.22 -0.04 0.93 0.64 3hrzA1 ILE 377 HD13 -0.05 0.02 -0.31 -0.04 0.88 0.50 3hrzA1 LEU 378 H -0.06 0.84 0.29 -0.55 8.37 8.89 3hrzA1 LEU 378 HA -0.06 0.17 0.95 -0.75 4.35 4.65 3hrzA1 LEU 378 HB2 -0.12 0.04 0.08 -0.04 1.64 1.60 3hrzA1 LEU 378 HB3 -0.49 0.06 -0.12 -0.04 1.64 1.05 3hrzA1 LEU 378 HG -1.27 -0.01 -0.05 -0.04 1.64 0.27 3hrzA1 LEU 378 HD13 -0.15 0.05 -0.41 -0.04 0.93 0.39 3hrzA1 LEU 378 HD23 -0.58 -0.00 -0.12 -0.04 0.89 0.15 3hrzA1 ASN 379 H 0.09 0.19 0.09 -0.55 8.53 8.35 3hrzA1 ASN 379 HA 0.02 0.06 0.65 -0.75 4.76 4.74 3hrzA1 ASN 379 HB2 0.08 0.00 0.07 -0.04 2.88 2.99 3hrzA1 ASN 379 HB3 0.04 0.01 -0.06 -0.04 2.79 2.74 3hrzA1 ASN 379 HD21 0.01 0.01 -0.11 -0.04 7.03 6.90 3hrzA1 ASN 379 HD22 0.01 0.02 -0.10 -0.04 7.74 7.63 3hrzA1 ILE 380 H 0.01 0.24 -0.03 -0.55 8.25 7.92 3hrzA1 ILE 380 HA 0.01 0.22 0.89 -0.75 4.18 4.55 3hrzA1 ILE 380 HB 0.02 -0.01 0.06 -0.04 1.89 1.91 3hrzA1 ILE 380 HG12 -0.02 0.09 -0.04 -0.04 1.49 1.48 3hrzA1 ILE 380 HG13 -0.13 -0.03 -0.16 -0.04 1.21 0.85 3hrzA1 ILE 380 HG23 -0.16 0.04 -0.16 -0.04 0.93 0.61 3hrzA1 ILE 380 HD13 -0.22 0.02 -0.40 -0.04 0.88 0.23 3hrzA1 PRO 381 HA 0.02 0.08 0.44 -0.51 4.44 4.48 3hrzA1 PRO 381 HB2 0.02 -0.11 -0.00 -0.04 2.28 2.15 3hrzA1 PRO 381 HB3 0.02 0.04 0.10 -0.04 2.02 2.13 3hrzA1 PRO 381 HG2 -0.00 0.05 0.07 -0.04 2.03 2.11 3hrzA1 PRO 381 HG3 0.01 0.09 0.05 -0.04 2.03 2.13 3hrzA1 PRO 381 HD2 -0.01 0.10 0.18 -0.04 3.68 3.90 3hrzA1 PRO 381 HD3 0.04 0.33 0.21 -0.04 3.65 4.19 3hrzA1 LEU 382 H 0.03 0.14 0.17 -0.55 8.37 8.17 3hrzA1 LEU 382 HA 0.04 0.11 0.22 -0.75 4.35 3.97 3hrzA1 LEU 382 HB2 0.03 0.01 0.15 -0.04 1.64 1.79 3hrzA1 LEU 382 HB3 0.04 -0.04 0.07 -0.04 1.64 1.67 3hrzA1 LEU 382 HG 0.06 0.02 -0.09 -0.04 1.64 1.58 3hrzA1 LEU 382 HD13 0.05 0.02 -0.06 -0.04 0.93 0.90 3hrzA1 LEU 382 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 3hrzA1 ASN 383 H 0.04 -0.04 -0.37 -0.55 8.53 7.62 3hrzA1 ASN 383 HA 0.06 0.20 0.40 -0.75 4.76 4.68 3hrzA1 ASN 383 HB2 0.04 0.01 0.06 -0.04 2.88 2.95 3hrzA1 ASN 383 HB3 0.04 -0.02 -0.00 -0.04 2.79 2.77 3hrzA1 ASN 383 HD21 0.02 0.01 -0.01 -0.04 7.03 7.00 3hrzA1 ASN 383 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 3hrzA1 ALA 384 H 0.09 0.28 -0.30 -0.55 8.40 7.92 3hrzA1 ALA 384 HA 0.08 -0.03 0.44 -0.75 4.34 4.08 3hrzA1 ALA 384 HB3 0.06 0.04 0.03 -0.04 1.41 1.49 3hrzA1 GLN 385 H 0.13 0.00 0.27 -0.55 8.47 8.32 3hrzA1 GLN 385 HA 0.15 0.23 0.89 -0.75 4.36 4.88 3hrzA1 GLN 385 HB2 0.08 -0.04 0.12 -0.04 2.15 2.27 3hrzA1 GLN 385 HB3 0.07 -0.03 0.10 -0.04 2.02 2.12 3hrzA1 GLN 385 HG2 0.08 0.12 -0.19 -0.04 2.40 2.37 3hrzA1 GLN 385 HG3 0.05 -0.05 0.02 -0.04 2.39 2.37 3hrzA1 GLN 385 HE21 0.06 -0.02 0.03 -0.04 6.97 7.00 3hrzA1 GLN 385 HE22 0.08 0.12 -0.05 -0.04 7.69 7.80 3hrzA1 SER 386 H 0.14 0.03 0.22 -0.55 8.46 8.31 3hrzA1 SER 386 HA 0.20 0.31 0.90 -0.75 4.49 5.14 3hrzA1 SER 386 HB2 0.06 -0.01 -0.05 -0.04 3.95 3.90 3hrzA1 SER 386 HB3 0.04 -0.04 0.04 -0.04 3.93 3.93 3hrzA1 LEU 387 H 0.01 0.42 0.07 -0.55 8.37 8.32 3hrzA1 LEU 387 HA -0.14 0.19 0.91 -0.75 4.35 4.56 3hrzA1 LEU 387 HB2 -0.91 0.01 -0.38 -0.04 1.64 0.32 3hrzA1 LEU 387 HB3 -0.39 0.00 -0.06 -0.04 1.64 1.15 3hrzA1 LEU 387 HG -0.42 -0.07 -0.23 -0.04 1.64 0.88 3hrzA1 LEU 387 HD13 -0.14 0.03 -0.13 -0.04 0.93 0.65 3hrzA1 LEU 387 HD23 -0.94 -0.00 -0.22 -0.04 0.89 -0.31 3hrzA1 PRO 388 HA -0.07 0.20 0.80 -0.51 4.44 4.86 3hrzA1 PRO 388 HB2 -0.01 -0.01 -0.01 -0.04 2.28 2.20 3hrzA1 PRO 388 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 3hrzA1 PRO 388 HG2 -0.02 0.02 0.05 -0.04 2.03 2.04 3hrzA1 PRO 388 HG3 -0.02 0.01 0.01 -0.04 2.03 1.99 3hrzA1 PRO 388 HD2 -0.02 0.10 0.18 -0.04 3.68 3.91 3hrzA1 PRO 388 HD3 -0.04 0.17 -0.08 -0.04 3.65 3.66 3hrzA1 ILE 389 H -0.10 0.74 0.44 -0.55 8.25 8.78 3hrzA1 ILE 389 HA 0.06 0.11 0.85 -0.75 4.18 4.46 3hrzA1 ILE 389 HB -0.30 -0.01 0.04 -0.04 1.89 1.57 3hrzA1 ILE 389 HG12 -0.29 -0.01 -0.15 -0.04 1.49 1.00 3hrzA1 ILE 389 HG13 -0.22 0.04 -0.72 -0.04 1.21 0.27 3hrzA1 ILE 389 HG23 -0.09 -0.02 -0.22 -0.04 0.93 0.56 3hrzA1 ILE 389 HD13 -0.39 -0.01 -0.17 -0.04 0.88 0.27 3hrzA1 THR 390 H 0.08 0.16 0.15 -0.55 8.28 8.12 3hrzA1 THR 390 HA 0.11 0.30 1.03 -0.75 4.39 5.08 3hrzA1 THR 390 HB 0.04 -0.12 0.12 -0.04 4.32 4.33 3hrzA1 THR 390 HG23 0.04 0.00 -0.18 -0.04 1.22 1.04 3hrzA1 VAL 391 H 0.23 0.68 0.31 -0.55 8.24 8.90 3hrzA1 VAL 391 HA 0.08 0.26 1.07 -0.75 4.13 4.79 3hrzA1 VAL 391 HB 0.18 0.02 -0.02 -0.04 2.12 2.26 3hrzA1 VAL 391 HG13 0.04 -0.01 -0.21 -0.04 0.97 0.75 3hrzA1 VAL 391 HG23 0.23 -0.02 -0.27 -0.04 0.95 0.86 3hrzA1 ARG 392 H 0.03 0.52 0.35 -0.55 8.46 8.79 3hrzA1 ARG 392 HA -0.01 0.25 0.78 -0.75 4.34 4.61 3hrzA1 ARG 392 HB2 0.01 0.13 0.08 -0.04 1.90 2.07 3hrzA1 ARG 392 HB3 0.01 -0.09 -0.02 -0.04 1.80 1.66 3hrzA1 ARG 392 HG2 0.01 -0.10 -0.01 -0.04 1.67 1.53 3hrzA1 ARG 392 HG3 0.01 0.03 -0.15 -0.04 1.67 1.53 3hrzA1 ARG 392 HD2 0.01 0.12 -0.03 -0.04 3.22 3.28 3hrzA1 ARG 392 HD3 0.01 -0.06 -0.06 -0.04 3.22 3.07 3hrzA1 THR 393 H -0.01 0.52 0.26 -0.55 8.28 8.50 3hrzA1 THR 393 HA -0.03 0.18 0.79 -0.75 4.39 4.57 3hrzA1 THR 393 HB -0.01 -0.01 0.14 -0.04 4.32 4.40 3hrzA1 THR 393 HG23 -0.09 0.03 -0.01 -0.04 1.22 1.10 3hrzA1 ASN 394 H 0.01 0.75 0.08 -0.55 8.53 8.82 3hrzA1 ASN 394 HA 0.04 0.20 0.68 -0.75 4.76 4.92 3hrzA1 ASN 394 HB2 0.01 0.03 -0.31 -0.04 2.88 2.57 3hrzA1 ASN 394 HB3 0.00 -0.04 -0.10 -0.04 2.79 2.61 3hrzA1 ASN 394 HD21 0.00 -0.02 -0.04 -0.04 7.03 6.93 3hrzA1 ASN 394 HD22 -0.00 -0.01 -0.05 -0.04 7.74 7.64 3hrzA1 HIS 395 H 0.17 0.10 -0.08 -0.55 8.41 8.05 3hrzA1 HIS 395 HA 0.03 0.08 0.56 -0.75 4.63 4.55 3hrzA1 HIS 395 HB2 0.14 0.04 0.12 -0.04 3.26 3.52 3hrzA1 HIS 395 HB3 0.14 -0.02 0.06 -0.04 3.20 3.34 3hrzA1 HIS 395 HD2 0.08 0.07 0.05 -0.04 6.97 7.13 3hrzA1 HIS 395 HE1 0.08 0.04 -0.00 -0.04 7.75 7.82 3hrzA1 GLY 396 H -0.32 0.15 0.23 -0.55 8.43 7.95 3hrzA1 GLY 396 HA2 0.01 0.12 0.25 -0.51 4.01 3.88 3hrzA1 GLY 396 HA3 -0.05 0.01 0.35 -0.51 4.01 3.81 3hrzA1 ASP 397 H 0.59 0.00 -0.36 -0.55 8.40 8.08 3hrzA1 ASP 397 HA 0.11 0.17 0.60 -0.75 4.63 4.77 3hrzA1 ASP 397 HB2 0.33 -0.02 -0.00 -0.04 2.71 2.98 3hrzA1 ASP 397 HB3 0.13 0.01 0.10 -0.04 2.70 2.90 3hrzA1 LEU 398 H 0.19 0.42 -0.30 -0.55 8.37 8.14 3hrzA1 LEU 398 HA 0.05 0.17 0.87 -0.75 4.35 4.68 3hrzA1 LEU 398 HB2 0.12 0.04 -0.04 -0.04 1.64 1.71 3hrzA1 LEU 398 HB3 0.04 0.06 -0.07 -0.04 1.64 1.63 3hrzA1 LEU 398 HG 0.04 -0.15 -0.18 -0.04 1.64 1.31 3hrzA1 LEU 398 HD13 0.07 0.01 -0.09 -0.04 0.93 0.89 3hrzA1 LEU 398 HD23 0.02 0.03 -0.09 -0.04 0.89 0.81 3hrzA1 PRO 399 HA 0.00 0.15 0.65 -0.51 4.44 4.74 3hrzA1 PRO 399 HB2 -0.03 -0.13 0.05 -0.04 2.28 2.13 3hrzA1 PRO 399 HB3 -0.02 0.09 0.13 -0.04 2.02 2.17 3hrzA1 PRO 399 HG2 -0.07 -0.06 0.07 -0.04 2.03 1.92 3hrzA1 PRO 399 HG3 -0.08 0.08 0.07 -0.04 2.03 2.06 3hrzA1 PRO 399 HD2 -0.02 0.11 0.25 -0.04 3.68 3.98 3hrzA1 PRO 399 HD3 -0.01 0.19 0.08 -0.04 3.65 3.86 3hrzA1 ARG 400 H -0.00 0.16 0.14 -0.55 8.46 8.20 3hrzA1 ARG 400 HA 0.01 0.15 0.31 -0.75 4.34 4.06 3hrzA1 ARG 400 HB2 -0.00 -0.06 0.14 -0.04 1.90 1.94 3hrzA1 ARG 400 HB3 -0.00 0.05 -0.04 -0.04 1.80 1.77 3hrzA1 ARG 400 HG2 0.01 0.01 0.05 -0.04 1.67 1.70 3hrzA1 ARG 400 HG3 0.00 -0.01 0.03 -0.04 1.67 1.65 3hrzA1 ARG 400 HD2 0.01 0.02 0.05 -0.04 3.22 3.25 3hrzA1 ARG 400 HD3 0.01 0.06 -0.00 -0.04 3.22 3.25 3hrzA1 GLU 401 H -0.02 0.00 -0.29 -0.55 8.60 7.74 3hrzA1 GLU 401 HA -0.02 0.10 0.33 -0.75 4.29 3.95 3hrzA1 GLU 401 HB2 -0.06 0.05 -0.07 -0.04 2.09 1.97 3hrzA1 GLU 401 HB3 -0.04 0.03 0.08 -0.04 1.99 2.03 3hrzA1 GLU 401 HG2 -0.03 -0.15 0.05 -0.04 2.34 2.17 3hrzA1 GLU 401 HG3 -0.04 0.04 0.02 -0.04 2.34 2.32 3hrzA1 ARG 402 H -0.03 0.23 -0.42 -0.55 8.46 7.69 3hrzA1 ARG 402 HA -0.03 0.37 0.89 -0.75 4.34 4.82 3hrzA1 ARG 402 HB2 -0.02 0.04 0.05 -0.04 1.90 1.92 3hrzA1 ARG 402 HB3 0.00 -0.08 0.16 -0.04 1.80 1.84 3hrzA1 ARG 402 HG2 -0.15 -0.13 -0.06 -0.04 1.67 1.29 3hrzA1 ARG 402 HG3 -0.23 -0.05 0.03 -0.04 1.67 1.39 3hrzA1 ARG 402 HD2 -0.34 -0.06 -0.02 -0.04 3.22 2.76 3hrzA1 ARG 402 HD3 -0.16 0.27 0.01 -0.04 3.22 3.30 3hrzA1 GLN 403 H 0.01 0.26 -0.28 -0.55 8.47 7.91 3hrzA1 GLN 403 HA 0.08 -0.09 0.50 -0.75 4.36 4.09 3hrzA1 GLN 403 HB2 0.02 0.07 0.07 -0.04 2.15 2.26 3hrzA1 GLN 403 HB3 0.04 0.10 0.07 -0.04 2.02 2.19 3hrzA1 GLN 403 HG2 0.03 0.04 -0.04 -0.04 2.40 2.39 3hrzA1 GLN 403 HG3 0.03 -0.02 -0.00 -0.04 2.39 2.36 3hrzA1 GLN 403 HE21 0.13 0.24 -0.08 -0.04 6.97 7.21 3hrzA1 GLN 403 HE22 0.06 0.04 -0.26 -0.04 7.69 7.50 3hrzA1 ALA 404 H 0.07 -0.00 0.20 -0.55 8.40 8.12 3hrzA1 ALA 404 HA -0.03 0.18 0.74 -0.75 4.34 4.47 3hrzA1 ALA 404 HB3 -0.03 0.00 -0.05 -0.04 1.41 1.29 3hrzA1 THR 405 H -0.05 0.25 0.25 -0.55 8.28 8.19 3hrzA1 THR 405 HA -0.03 0.29 1.01 -0.75 4.39 4.91 3hrzA1 THR 405 HB -0.00 0.03 -0.11 -0.04 4.32 4.19 3hrzA1 THR 405 HG23 -0.01 -0.00 -0.06 -0.04 1.22 1.10 3hrzA1 LYS 406 H 0.02 0.48 0.30 -0.55 8.42 8.67 3hrzA1 LYS 406 HA 0.02 0.03 0.55 -0.75 4.32 4.16 3hrzA1 LYS 406 HB2 -0.17 0.18 -0.01 -0.04 1.87 1.84 3hrzA1 LYS 406 HB3 -0.29 -0.09 -0.14 -0.04 1.79 1.23 3hrzA1 LYS 406 HG2 -0.33 -0.08 -0.16 -0.04 1.46 0.85 3hrzA1 LYS 406 HG3 0.21 0.10 -0.05 -0.04 1.46 1.68 3hrzA1 LYS 406 HD2 -0.00 -0.05 0.16 -0.04 1.69 1.75 3hrzA1 LYS 406 HD3 -0.13 0.08 0.14 -0.04 1.68 1.74 3hrzA1 LYS 406 HE2 -0.02 -0.11 0.06 -0.04 2.99 2.89 3hrzA1 LYS 406 HE3 0.09 0.03 0.07 -0.04 2.99 3.14 3hrzA1 SER 407 H 0.13 0.20 0.24 -0.55 8.46 8.47 3hrzA1 SER 407 HA 0.16 0.30 1.19 -0.75 4.49 5.39 3hrzA1 SER 407 HB2 0.05 -0.04 0.09 -0.04 3.95 4.01 3hrzA1 SER 407 HB3 0.02 0.06 0.11 -0.04 3.93 4.08 3hrzA1 MET 408 H -0.12 0.61 0.43 -0.55 8.47 8.84 3hrzA1 MET 408 HA -0.04 0.11 0.55 -0.75 4.52 4.39 3hrzA1 MET 408 HB2 -0.20 0.03 0.07 -0.04 2.15 2.01 3hrzA1 MET 408 HB3 -0.22 0.05 -0.09 -0.04 2.03 1.73 3hrzA1 MET 408 HG2 -1.24 -0.04 -0.11 -0.04 2.63 1.20 3hrzA1 MET 408 HG3 -0.44 -0.04 -0.24 -0.04 2.56 1.80 3hrzA1 MET 408 HE3 -0.20 0.03 -0.21 -0.04 2.10 1.68 3hrzA1 THR 409 H -0.09 0.24 0.13 -0.55 8.28 8.01 3hrzA1 THR 409 HA -0.12 0.29 0.89 -0.75 4.39 4.70 3hrzA1 THR 409 HB -0.04 -0.01 0.11 -0.04 4.32 4.34 3hrzA1 THR 409 HG23 -0.02 0.01 -0.22 -0.04 1.22 0.94 3hrzA1 ALA 410 H -0.18 0.45 0.13 -0.55 8.40 8.25 3hrzA1 ALA 410 HA -0.15 0.31 0.82 -0.75 4.34 4.57 3hrzA1 ALA 410 HB3 -0.19 -0.01 -0.22 -0.04 1.41 0.95 3hrzA1 ILE 411 H -0.07 0.64 0.36 -0.55 8.25 8.63 3hrzA1 ILE 411 HA 0.15 0.17 0.93 -0.75 4.18 4.69 3hrzA1 ILE 411 HB 0.12 -0.01 0.10 -0.04 1.89 2.07 3hrzA1 ILE 411 HG12 -0.06 0.09 -0.14 -0.04 1.49 1.33 3hrzA1 ILE 411 HG13 0.03 -0.04 -0.01 -0.04 1.21 1.15 3hrzA1 ILE 411 HG23 0.09 0.05 0.04 -0.04 0.93 1.06 3hrzA1 ILE 411 HD13 0.04 0.03 -0.12 -0.04 0.88 0.79 3hrzA1 ALA 412 H -0.09 0.40 0.23 -0.55 8.40 8.40 3hrzA1 ALA 412 HA -1.03 0.12 0.56 -0.75 4.34 3.23 3hrzA1 ALA 412 HB3 -0.30 0.00 0.12 -0.04 1.41 1.20 3hrzA1 TYR 413 H -0.02 0.53 0.36 -0.55 8.29 8.60 3hrzA1 TYR 413 HA -0.06 0.11 0.53 -0.75 4.56 4.39 3hrzA1 TYR 413 HB2 0.04 0.01 0.10 -0.04 3.06 3.16 3hrzA1 TYR 413 HB3 0.15 -0.01 0.15 -0.04 2.98 3.23 3hrzA1 TYR 413 HD2 0.02 0.06 -0.18 -0.04 7.15 7.00 3hrzA1 TYR 413 HE2 -0.08 -0.00 -0.19 -0.04 6.85 6.53 3hrzA1 GLN 414 H -0.37 0.71 0.42 -0.55 8.47 8.68 3hrzA1 GLN 414 HA -0.09 0.08 0.83 -0.75 4.36 4.43 3hrzA1 GLN 414 HB2 -0.23 -0.05 0.32 -0.04 2.15 2.15 3hrzA1 GLN 414 HB3 -0.13 -0.06 0.10 -0.04 2.02 1.89 3hrzA1 GLN 414 HG2 -0.10 0.22 0.21 -0.04 2.40 2.69 3hrzA1 GLN 414 HG3 -0.08 -0.10 0.11 -0.04 2.39 2.29 3hrzA1 GLN 414 HE21 -0.01 -0.02 0.05 -0.04 6.97 6.95 3hrzA1 GLN 414 HE22 -0.04 -0.06 0.06 -0.04 7.69 7.61 3hrzA1 THR 415 H -0.10 0.15 0.18 -0.55 8.28 7.96 3hrzA1 THR 415 HA -0.13 0.15 0.45 -0.75 4.39 4.11 3hrzA1 THR 415 HB -0.17 -0.06 0.11 -0.04 4.32 4.16 3hrzA1 THR 415 HG23 -0.55 0.08 -0.08 -0.04 1.22 0.64 3hrzA1 GLN 416 H -0.07 0.20 0.23 -0.55 8.47 8.29 3hrzA1 GLN 416 HA -0.08 0.08 0.45 -0.75 4.36 4.06 3hrzA1 GLN 416 HB2 -0.05 0.08 0.25 -0.04 2.15 2.39 3hrzA1 GLN 416 HB3 -0.04 -0.03 0.20 -0.04 2.02 2.11 3hrzA1 GLN 416 HG2 -0.04 0.04 -0.06 -0.04 2.40 2.30 3hrzA1 GLN 416 HG3 -0.05 -0.00 0.12 -0.04 2.39 2.42 3hrzA1 GLN 416 HE21 -0.03 0.41 0.09 -0.04 6.97 7.39 3hrzA1 GLN 416 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.57 3hrzA1 GLY 417 H -0.05 0.19 0.27 -0.55 8.43 8.29 3hrzA1 GLY 417 HA2 -0.03 0.05 0.38 -0.51 4.01 3.90 3hrzA1 GLY 417 HA3 -0.03 0.08 0.38 -0.51 4.01 3.93 3hrzA1 GLY 418 H -0.05 0.37 -0.58 -0.55 8.43 7.62 3hrzA1 GLY 418 HA2 -0.03 0.01 0.26 -0.51 4.01 3.73 3hrzA1 GLY 418 HA3 -0.02 0.15 0.55 -0.51 4.01 4.18 3hrzA1 SER 419 H -0.04 0.35 -0.32 -0.55 8.46 7.91 3hrzA1 SER 419 HA -0.01 0.10 0.19 -0.75 4.49 4.01 3hrzA1 SER 419 HB2 -0.00 -0.06 0.06 -0.04 3.95 3.91 3hrzA1 SER 419 HB3 -0.02 0.21 0.10 -0.04 3.93 4.19 3hrzA1 GLY 420 H -0.08 0.00 -0.47 -0.55 8.43 7.34 3hrzA1 GLY 420 HA2 -0.07 0.07 0.22 -0.51 4.01 3.72 3hrzA1 GLY 420 HA3 0.04 0.10 0.53 -0.51 4.01 4.18 3hrzA1 ASN 421 H -0.13 -0.07 -0.24 -0.55 8.53 7.54 3hrzA1 ASN 421 HA 0.08 0.36 1.09 -0.75 4.76 5.53 3hrzA1 ASN 421 HB2 0.02 -0.10 0.02 -0.04 2.88 2.79 3hrzA1 ASN 421 HB3 0.21 0.09 -0.06 -0.04 2.79 2.99 3hrzA1 ASN 421 HD21 0.05 -0.04 -0.03 -0.04 7.03 6.96 3hrzA1 ASN 421 HD22 0.05 -0.01 -0.06 -0.04 7.74 7.69 3hrzA1 TYR 422 H 0.29 0.78 0.40 -0.55 8.29 9.21 3hrzA1 TYR 422 HA 0.01 0.12 0.93 -0.75 4.56 4.87 3hrzA1 TYR 422 HB2 0.09 -0.00 -0.07 -0.04 3.06 3.03 3hrzA1 TYR 422 HB3 -0.00 0.03 -0.09 -0.04 2.98 2.88 3hrzA1 TYR 422 HD2 0.01 0.03 -0.15 -0.04 7.15 7.00 3hrzA1 TYR 422 HE2 0.13 0.09 -0.04 -0.04 6.85 6.98 3hrzA1 LEU 423 H 0.03 0.27 0.09 -0.55 8.37 8.21 3hrzA1 LEU 423 HA 0.31 0.31 0.74 -0.75 4.35 4.95 3hrzA1 LEU 423 HB2 0.34 -0.01 -0.23 -0.04 1.64 1.71 3hrzA1 LEU 423 HB3 0.06 -0.04 -0.29 -0.04 1.64 1.33 3hrzA1 LEU 423 HG 0.15 -0.04 -0.46 -0.04 1.64 1.24 3hrzA1 LEU 423 HD13 0.36 0.05 -0.17 -0.04 0.93 1.13 3hrzA1 LEU 423 HD23 0.32 -0.03 -0.28 -0.04 0.89 0.85 3hrzA1 HIS 424 H 0.17 0.73 0.21 -0.55 8.41 8.97 3hrzA1 HIS 424 HA -0.01 0.11 0.82 -0.75 4.63 4.80 3hrzA1 HIS 424 HB2 0.01 0.01 -0.15 -0.04 3.26 3.09 3hrzA1 HIS 424 HB3 0.00 -0.01 0.03 -0.04 3.20 3.18 3hrzA1 HIS 424 HD2 -0.04 -0.07 -0.19 -0.04 6.97 6.63 3hrzA1 HIS 424 HE1 -0.06 -0.02 0.05 -0.04 7.75 7.67 3hrzA1 VAL 425 H -0.28 0.15 0.05 -0.55 8.24 7.61 3hrzA1 VAL 425 HA -0.43 0.34 0.87 -0.75 4.13 4.16 3hrzA1 VAL 425 HB -0.19 -0.03 -0.02 -0.04 2.12 1.83 3hrzA1 VAL 425 HG13 -0.58 0.01 -0.27 -0.04 0.97 0.08 3hrzA1 VAL 425 HG23 -0.09 -0.01 -0.21 -0.04 0.95 0.60 3hrzA1 ALA 426 H -0.41 0.62 0.29 -0.55 8.40 8.35 3hrzA1 ALA 426 HA -0.33 0.19 0.95 -0.75 4.34 4.40 3hrzA1 ALA 426 HB3 -0.15 -0.00 -0.07 -0.04 1.41 1.15 3hrzA1 ILE 427 H -0.21 0.29 0.10 -0.55 8.25 7.89 3hrzA1 ILE 427 HA -0.21 0.24 0.94 -0.75 4.18 4.40 3hrzA1 ILE 427 HB -0.18 0.06 0.12 -0.04 1.89 1.84 3hrzA1 ILE 427 HG12 -0.29 -0.11 -0.28 -0.04 1.49 0.77 3hrzA1 ILE 427 HG13 -0.24 0.05 -0.10 -0.04 1.21 0.89 3hrzA1 ILE 427 HG23 -0.18 -0.01 -0.05 -0.04 0.93 0.65 3hrzA1 ILE 427 HD13 -0.40 0.01 -0.16 -0.04 0.88 0.30 3hrzA1 THR 428 H -0.12 0.21 0.10 -0.55 8.28 7.92 3hrzA1 THR 428 HA -0.08 0.18 0.63 -0.75 4.39 4.37 3hrzA1 THR 428 HB -0.05 -0.00 0.06 -0.04 4.32 4.28 3hrzA1 THR 428 HG23 -0.07 0.01 -0.10 -0.04 1.22 1.02 3hrzA1 SER 429 H -0.10 0.02 -0.08 -0.55 8.46 7.76 3hrzA1 SER 429 HA -0.06 0.06 0.34 -0.75 4.49 4.07 3hrzA1 SER 429 HB2 -0.09 -0.01 0.02 -0.04 3.95 3.84 3hrzA1 SER 429 HB3 -0.07 0.06 -0.02 -0.04 3.93 3.86 3hrzA1 THR 430 H -0.06 0.16 0.16 -0.55 8.28 8.00 3hrzA1 THR 430 HA -0.08 0.23 0.92 -0.75 4.39 4.71 3hrzA1 THR 430 HB -0.05 -0.10 0.08 -0.04 4.32 4.21 3hrzA1 THR 430 HG23 -0.05 0.06 -0.14 -0.04 1.22 1.05 3hrzA1 GLU 431 H -0.07 0.13 0.11 -0.55 8.60 8.21 3hrzA1 GLU 431 HA -0.08 0.04 0.29 -0.75 4.29 3.79 3hrzA1 GLU 431 HB2 -0.04 0.12 0.08 -0.04 2.09 2.20 3hrzA1 GLU 431 HB3 -0.05 0.02 0.12 -0.04 1.99 2.05 3hrzA1 GLU 431 HG2 -0.04 -0.03 0.06 -0.04 2.34 2.28 3hrzA1 GLU 431 HG3 -0.04 -0.03 -0.11 -0.04 2.34 2.12 3hrzA1 ILE 432 H -0.12 0.11 -0.18 -0.55 8.25 7.50 3hrzA1 ILE 432 HA -0.08 0.07 0.32 -0.75 4.18 3.74 3hrzA1 ILE 432 HB -0.15 0.25 0.04 -0.04 1.89 1.99 3hrzA1 ILE 432 HG12 -0.09 -0.04 -0.21 -0.04 1.49 1.12 3hrzA1 ILE 432 HG13 -0.11 -0.12 -0.43 -0.04 1.21 0.51 3hrzA1 ILE 432 HG23 -0.06 -0.02 -0.26 -0.04 0.93 0.55 3hrzA1 ILE 432 HD13 -0.15 0.03 -0.15 -0.04 0.88 0.57 3hrzA1 LYS 433 H -0.08 0.18 0.17 -0.55 8.42 8.13 3hrzA1 LYS 433 HA -0.10 0.12 0.86 -0.75 4.32 4.45 3hrzA1 LYS 433 HB2 -0.06 0.01 -0.04 -0.04 1.87 1.73 3hrzA1 LYS 433 HB3 -0.07 0.05 0.04 -0.04 1.79 1.77 3hrzA1 LYS 433 HG2 -0.07 0.01 -0.33 -0.04 1.46 1.02 3hrzA1 LYS 433 HG3 -0.06 0.13 -0.10 -0.04 1.46 1.39 3hrzA1 LYS 433 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.56 3hrzA1 LYS 433 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.55 3hrzA1 LYS 433 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.84 3hrzA1 LYS 433 HE3 -0.03 0.02 0.02 -0.04 2.99 2.95 3hrzA1 PRO 434 HA -0.15 0.02 0.16 -0.51 4.44 3.95 3hrzA1 PRO 434 HB2 -0.07 0.03 -0.03 -0.04 2.28 2.18 3hrzA1 PRO 434 HB3 -0.09 -0.05 -0.17 -0.04 2.02 1.66 3hrzA1 PRO 434 HG2 -0.09 0.11 0.01 -0.04 2.03 2.02 3hrzA1 PRO 434 HG3 -0.13 0.04 -0.12 -0.04 2.03 1.78 3hrzA1 PRO 434 HD2 -0.09 0.10 0.14 -0.04 3.68 3.80 3hrzA1 PRO 434 HD3 -0.12 0.15 0.14 -0.04 3.65 3.78 3hrzA1 GLY 435 H -0.26 0.85 0.30 -0.55 8.43 8.78 3hrzA1 GLY 435 HA2 -0.07 -0.03 0.41 -0.51 4.01 3.81 3hrzA1 GLY 435 HA3 -0.04 0.12 0.79 -0.51 4.01 4.37 3hrzA1 ASP 436 H -0.14 0.43 -0.09 -0.55 8.40 8.05 3hrzA1 ASP 436 HA -0.04 0.04 0.42 -0.75 4.63 4.30 3hrzA1 ASP 436 HB2 -0.10 0.06 0.10 -0.04 2.71 2.73 3hrzA1 ASP 436 HB3 -0.06 -0.02 -0.06 -0.04 2.70 2.51 3hrzA1 ASN 437 H -0.01 0.17 0.15 -0.55 8.53 8.30 3hrzA1 ASN 437 HA 0.04 0.23 0.89 -0.75 4.76 5.16 3hrzA1 ASN 437 HB2 0.03 -0.03 0.15 -0.04 2.88 2.99 3hrzA1 ASN 437 HB3 0.04 -0.03 -0.05 -0.04 2.79 2.71 3hrzA1 ASN 437 HD21 0.12 0.02 -0.05 -0.04 7.03 7.07 3hrzA1 ASN 437 HD22 0.07 -0.04 -0.01 -0.04 7.74 7.72 3hrzA1 LEU 438 H -0.02 0.73 0.18 -0.55 8.37 8.71 3hrzA1 LEU 438 HA -0.05 0.15 0.64 -0.75 4.35 4.33 3hrzA1 LEU 438 HB2 -0.04 -0.04 -0.12 -0.04 1.64 1.40 3hrzA1 LEU 438 HB3 -0.04 0.05 0.10 -0.04 1.64 1.71 3hrzA1 LEU 438 HG -0.11 0.08 -0.32 -0.04 1.64 1.24 3hrzA1 LEU 438 HD13 -0.09 -0.01 -0.06 -0.04 0.93 0.73 3hrzA1 LEU 438 HD23 0.02 -0.00 -0.15 -0.04 0.89 0.72 3hrzA1 PRO 439 HA -0.07 0.20 0.70 -0.51 4.44 4.75 3hrzA1 PRO 439 HB2 -0.09 -0.04 0.08 -0.04 2.28 2.18 3hrzA1 PRO 439 HB3 -0.06 0.03 0.03 -0.04 2.02 1.98 3hrzA1 PRO 439 HG2 -0.05 -0.00 0.09 -0.04 2.03 2.03 3hrzA1 PRO 439 HG3 -0.04 0.06 0.05 -0.04 2.03 2.06 3hrzA1 PRO 439 HD2 -0.07 -0.02 0.26 -0.04 3.68 3.80 3hrzA1 PRO 439 HD3 -0.05 0.36 0.37 -0.04 3.65 4.29 3hrzA1 VAL 440 H -0.16 0.80 0.40 -0.55 8.24 8.73 3hrzA1 VAL 440 HA -0.36 0.23 0.98 -0.75 4.13 4.22 3hrzA1 VAL 440 HB -0.47 -0.04 0.03 -0.04 2.12 1.60 3hrzA1 VAL 440 HG13 -1.28 0.00 -0.25 -0.04 0.97 -0.61 3hrzA1 VAL 440 HG23 -0.42 0.03 -0.21 -0.04 0.95 0.31 3hrzA1 ASN 441 H -0.34 0.66 0.25 -0.55 8.53 8.55 3hrzA1 ASN 441 HA -0.13 0.22 0.94 -0.75 4.76 5.03 3hrzA1 ASN 441 HB2 -0.18 0.00 0.19 -0.04 2.88 2.85 3hrzA1 ASN 441 HB3 -0.10 0.03 -0.08 -0.04 2.79 2.59 3hrzA1 ASN 441 HD21 -0.05 -0.03 -0.10 -0.04 7.03 6.80 3hrzA1 ASN 441 HD22 -0.06 0.00 -0.09 -0.04 7.74 7.56 3hrzA1 PHE 442 H 0.06 0.94 0.37 -0.55 8.34 9.16 3hrzA1 PHE 442 HA -0.29 0.12 0.86 -0.75 4.62 4.55 3hrzA1 PHE 442 HB2 -0.50 -0.02 0.12 -0.04 3.15 2.71 3hrzA1 PHE 442 HB3 -1.26 -0.01 -0.13 -0.04 3.06 1.62 3hrzA1 PHE 442 HD2 -0.37 0.07 -0.18 -0.04 7.28 6.77 3hrzA1 PHE 442 HE2 0.09 -0.01 -0.22 -0.04 7.38 7.20 3hrzA1 PHE 442 HZ 0.21 -0.01 -0.25 -0.04 7.32 7.24 3hrzA1 ASN 443 H -0.02 0.52 0.19 -0.55 8.53 8.68 3hrzA1 ASN 443 HA 0.07 0.42 1.18 -0.75 4.76 5.68 3hrzA1 ASN 443 HB2 0.12 -0.05 0.08 -0.04 2.88 3.00 3hrzA1 ASN 443 HB3 0.08 0.05 0.03 -0.04 2.79 2.91 3hrzA1 ASN 443 HD21 -0.06 -0.11 -0.19 -0.04 7.03 6.63 3hrzA1 ASN 443 HD22 -0.06 0.41 -0.04 -0.04 7.74 8.01 3hrzA1 VAL 444 H 0.12 0.49 0.27 -0.55 8.24 8.57 3hrzA1 VAL 444 HA 0.25 0.26 1.02 -0.75 4.13 4.90 3hrzA1 VAL 444 HB 0.05 -0.03 0.02 -0.04 2.12 2.12 3hrzA1 VAL 444 HG13 0.28 -0.00 -0.24 -0.04 0.97 0.97 3hrzA1 VAL 444 HG23 0.06 0.01 -0.03 -0.04 0.95 0.94 3hrzA1 LYS 445 H 0.25 0.48 0.23 -0.55 8.42 8.82 3hrzA1 LYS 445 HA 0.12 0.08 0.56 -0.75 4.32 4.33 3hrzA1 LYS 445 HB2 0.11 0.07 -0.26 -0.04 1.87 1.75 3hrzA1 LYS 445 HB3 0.22 -0.02 -0.06 -0.04 1.79 1.89 3hrzA1 LYS 445 HG2 0.15 -0.01 -0.06 -0.04 1.46 1.50 3hrzA1 LYS 445 HG3 0.09 -0.05 0.11 -0.04 1.46 1.57 3hrzA1 LYS 445 HD2 0.03 0.01 -0.13 -0.04 1.69 1.57 3hrzA1 LYS 445 HD3 0.00 0.10 -0.15 -0.04 1.68 1.59 3hrzA1 LYS 445 HE2 0.05 -0.09 0.03 -0.04 2.99 2.94 3hrzA1 LYS 445 HE3 0.02 0.24 0.06 -0.04 2.99 3.28 3hrzA1 GLY 446 H 0.11 0.24 0.15 -0.55 8.43 8.39 3hrzA1 GLY 446 HA2 0.14 0.25 0.31 -0.51 4.01 4.20 3hrzA1 GLY 446 HA3 0.13 0.03 0.73 -0.51 4.01 4.38 3hrzA1 ASN 447 H 0.06 0.21 0.05 -0.55 8.53 8.31 3hrzA1 ASN 447 HA 0.04 0.08 0.45 -0.75 4.76 4.57 3hrzA1 ASN 447 HB2 0.03 0.24 0.17 -0.04 2.88 3.28 3hrzA1 ASN 447 HB3 0.03 -0.13 0.11 -0.04 2.79 2.76 3hrzA1 ASN 447 HD21 0.02 0.03 0.07 -0.04 7.03 7.10 3hrzA1 ASN 447 HD22 0.03 0.10 0.11 -0.04 7.74 7.94 3hrzA1 ALA 448 H 0.02 0.18 0.22 -0.55 8.40 8.27 3hrzA1 ALA 448 HA 0.01 0.15 0.40 -0.75 4.34 4.14 3hrzA1 ALA 448 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 3hrzA1 ASN 449 H 0.01 0.07 -0.10 -0.55 8.53 7.97 3hrzA1 ASN 449 HA -0.01 0.14 0.48 -0.75 4.76 4.62 3hrzA1 ASN 449 HB2 0.01 -0.04 0.07 -0.04 2.88 2.88 3hrzA1 ASN 449 HB3 -0.00 0.06 -0.03 -0.04 2.79 2.78 3hrzA1 ASN 449 HD21 -0.00 0.02 -0.01 -0.04 7.03 6.99 3hrzA1 ASN 449 HD22 -0.00 0.03 0.02 -0.04 7.74 7.74 3hrzA1 SER 450 H 0.01 0.01 -0.30 -0.55 8.46 7.63 3hrzA1 SER 450 HA 0.00 0.05 0.44 -0.75 4.49 4.23 3hrzA1 SER 450 HB2 0.04 0.05 0.06 -0.04 3.95 4.06 3hrzA1 SER 450 HB3 0.06 0.03 -0.10 -0.04 3.93 3.87 3hrzA1 LEU 451 H -0.00 0.64 -0.19 -0.55 8.37 8.27 3hrzA1 LEU 451 HA -0.12 0.03 0.15 -0.75 4.35 3.66 3hrzA1 LEU 451 HB2 -0.02 0.04 -0.02 -0.04 1.64 1.60 3hrzA1 LEU 451 HB3 -0.05 0.01 -0.12 -0.04 1.64 1.44 3hrzA1 LEU 451 HG 0.03 0.22 -0.39 -0.04 1.64 1.45 3hrzA1 LEU 451 HD13 0.04 -0.04 -0.24 -0.04 0.93 0.65 3hrzA1 LEU 451 HD23 0.00 -0.02 -0.30 -0.04 0.89 0.53 3hrzA1 LYS 452 H -0.03 0.39 -0.28 -0.55 8.42 7.94 3hrzA1 LYS 452 HA -0.05 0.01 0.40 -0.75 4.32 3.93 3hrzA1 LYS 452 HB2 -0.03 -0.06 0.09 -0.04 1.87 1.83 3hrzA1 LYS 452 HB3 -0.02 0.03 0.11 -0.04 1.79 1.86 3hrzA1 LYS 452 HG2 -0.02 0.29 0.09 -0.04 1.46 1.78 3hrzA1 LYS 452 HG3 -0.03 -0.01 -0.22 -0.04 1.46 1.17 3hrzA1 LYS 452 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.60 3hrzA1 LYS 452 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 3hrzA1 LYS 452 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 3hrzA1 LYS 452 HE3 -0.01 0.05 -0.18 -0.04 2.99 2.81 3hrzA1 GLN 453 H -0.06 0.33 -0.48 -0.55 8.47 7.72 3hrzA1 GLN 453 HA -0.07 0.02 0.49 -0.75 4.36 4.04 3hrzA1 GLN 453 HB2 -0.05 0.28 0.16 -0.04 2.15 2.50 3hrzA1 GLN 453 HB3 -0.06 -0.17 0.16 -0.04 2.02 1.91 3hrzA1 GLN 453 HG2 -0.03 -0.05 0.05 -0.04 2.40 2.33 3hrzA1 GLN 453 HG3 -0.03 0.27 0.12 -0.04 2.39 2.71 3hrzA1 GLN 453 HE21 -0.00 -0.08 -0.07 -0.04 6.97 6.78 3hrzA1 GLN 453 HE22 -0.01 0.20 -0.19 -0.04 7.69 7.65 3hrzA1 ILE 454 H -0.17 0.49 -0.41 -0.55 8.25 7.61 3hrzA1 ILE 454 HA -0.30 0.01 0.52 -0.75 4.18 3.66 3hrzA1 ILE 454 HB -0.34 0.13 0.10 -0.04 1.89 1.73 3hrzA1 ILE 454 HG12 -0.47 -0.04 -0.11 -0.04 1.49 0.83 3hrzA1 ILE 454 HG13 -0.28 0.04 -0.01 -0.04 1.21 0.92 3hrzA1 ILE 454 HG23 -0.72 -0.02 -0.23 -0.04 0.93 -0.08 3hrzA1 ILE 454 HD13 -0.84 -0.02 -0.11 -0.04 0.88 -0.13 3hrzA1 LYS 455 H -0.46 0.08 0.31 -0.55 8.42 7.79 3hrzA1 LYS 455 HA -0.16 0.34 0.91 -0.75 4.32 4.66 3hrzA1 LYS 455 HB2 -0.22 -0.03 0.08 -0.04 1.87 1.66 3hrzA1 LYS 455 HB3 -0.02 -0.05 0.12 -0.04 1.79 1.81 3hrzA1 LYS 455 HG2 -0.07 -0.02 -0.04 -0.04 1.46 1.29 3hrzA1 LYS 455 HG3 -0.17 0.16 -0.16 -0.04 1.46 1.25 3hrzA1 LYS 455 HD2 -0.07 0.02 0.06 -0.04 1.69 1.65 3hrzA1 LYS 455 HD3 -0.12 -0.04 0.07 -0.04 1.68 1.55 3hrzA1 LYS 455 HE2 0.04 -0.05 0.01 -0.04 2.99 2.94 3hrzA1 LYS 455 HE3 0.04 -0.00 0.01 -0.04 2.99 3.01 3hrzA1 TYR 456 H -0.66 0.15 0.17 -0.55 8.29 7.40 3hrzA1 TYR 456 HA -0.27 0.20 0.59 -0.75 4.56 4.33 3hrzA1 TYR 456 HB2 -0.08 0.06 -0.12 -0.04 3.06 2.89 3hrzA1 TYR 456 HB3 -0.08 0.07 -0.17 -0.04 2.98 2.75 3hrzA1 TYR 456 HD2 -0.06 0.03 -0.40 -0.04 7.15 6.68 3hrzA1 TYR 456 HE2 0.10 -0.02 -0.06 -0.04 6.85 6.82 3hrzA1 PHE 457 H 0.05 0.74 0.27 -0.55 8.34 8.85 3hrzA1 PHE 457 HA 0.04 0.21 0.94 -0.75 4.62 5.05 3hrzA1 PHE 457 HB2 -0.57 -0.06 -0.00 -0.04 3.15 2.48 3hrzA1 PHE 457 HB3 0.01 0.04 -0.08 -0.04 3.06 2.99 3hrzA1 PHE 457 HD2 -0.12 0.06 -0.20 -0.04 7.28 6.97 3hrzA1 PHE 457 HE2 -0.01 0.01 -0.23 -0.04 7.38 7.11 3hrzA1 PHE 457 HZ -0.05 0.04 -0.26 -0.04 7.32 7.02 3hrzA1 THR 458 H -0.06 0.58 0.31 -0.55 8.28 8.55 3hrzA1 THR 458 HA -0.02 0.27 1.07 -0.75 4.39 4.95 3hrzA1 THR 458 HB -0.65 -0.05 0.08 -0.04 4.32 3.65 3hrzA1 THR 458 HG23 -0.02 0.02 -0.14 -0.04 1.22 1.04 3hrzA1 TYR 459 H -0.22 0.66 0.29 -0.55 8.29 8.47 3hrzA1 TYR 459 HA -0.01 0.29 1.02 -0.75 4.56 5.11 3hrzA1 TYR 459 HB2 -0.67 0.08 -0.05 -0.04 3.06 2.38 3hrzA1 TYR 459 HB3 0.31 -0.06 -0.26 -0.04 2.98 2.93 3hrzA1 TYR 459 HD2 -0.04 0.03 -0.44 -0.04 7.15 6.66 3hrzA1 TYR 459 HE2 0.10 0.04 -0.36 -0.04 6.85 6.59 3hrzA1 LEU 460 H -0.06 0.75 0.33 -0.55 8.37 8.84 3hrzA1 LEU 460 HA -0.05 0.25 1.13 -0.75 4.35 4.94 3hrzA1 LEU 460 HB2 0.07 -0.06 0.03 -0.04 1.64 1.63 3hrzA1 LEU 460 HB3 0.06 0.05 -0.07 -0.04 1.64 1.65 3hrzA1 LEU 460 HG 0.04 0.03 -0.29 -0.04 1.64 1.38 3hrzA1 LEU 460 HD13 0.22 -0.02 -0.27 -0.04 0.93 0.82 3hrzA1 LEU 460 HD23 0.12 0.01 -0.19 -0.04 0.89 0.78 3hrzA1 ILE 461 H 0.08 0.78 0.33 -0.55 8.25 8.89 3hrzA1 ILE 461 HA 0.14 0.35 1.10 -0.75 4.18 5.02 3hrzA1 ILE 461 HB 0.30 -0.14 0.16 -0.04 1.89 2.17 3hrzA1 ILE 461 HG12 0.21 0.02 -0.12 -0.04 1.49 1.56 3hrzA1 ILE 461 HG13 0.18 -0.02 -0.10 -0.04 1.21 1.23 3hrzA1 ILE 461 HG23 -0.08 0.01 -0.14 -0.04 0.93 0.68 3hrzA1 ILE 461 HD13 0.13 0.02 -0.21 -0.04 0.88 0.79 3hrzA1 LEU 462 H 0.20 0.64 0.36 -0.55 8.37 9.03 3hrzA1 LEU 462 HA 0.17 0.31 1.05 -0.75 4.35 5.12 3hrzA1 LEU 462 HB2 0.17 -0.14 0.17 -0.04 1.64 1.81 3hrzA1 LEU 462 HB3 0.17 0.07 -0.03 -0.04 1.64 1.81 3hrzA1 LEU 462 HG 0.13 0.01 -0.11 -0.04 1.64 1.63 3hrzA1 LEU 462 HD13 0.15 0.01 -0.15 -0.04 0.93 0.89 3hrzA1 LEU 462 HD23 0.13 -0.02 -0.34 -0.04 0.89 0.62 3hrzA1 ASN 463 H 0.16 0.56 0.28 -0.55 8.53 8.97 3hrzA1 ASN 463 HA 0.10 0.12 0.80 -0.75 4.76 5.03 3hrzA1 ASN 463 HB2 -0.08 -0.02 -0.05 -0.04 2.88 2.68 3hrzA1 ASN 463 HB3 -0.05 -0.06 0.04 -0.04 2.79 2.69 3hrzA1 ASN 463 HD21 -0.10 0.16 -0.25 -0.04 7.03 6.80 3hrzA1 ASN 463 HD22 -0.02 0.31 0.24 -0.04 7.74 8.22 3hrzA1 LYS 464 H 0.09 0.23 0.14 -0.55 8.42 8.33 3hrzA1 LYS 464 HA 0.11 0.06 0.33 -0.75 4.32 4.07 3hrzA1 LYS 464 HB2 0.20 0.08 0.08 -0.04 1.87 2.19 3hrzA1 LYS 464 HB3 0.27 -0.01 0.17 -0.04 1.79 2.18 3hrzA1 LYS 464 HG2 0.10 -0.01 0.08 -0.04 1.46 1.59 3hrzA1 LYS 464 HG3 0.07 0.03 -0.05 -0.04 1.46 1.47 3hrzA1 LYS 464 HD2 0.18 -0.01 -0.01 -0.04 1.69 1.81 3hrzA1 LYS 464 HD3 0.21 -0.08 0.02 -0.04 1.68 1.79 3hrzA1 LYS 464 HE2 0.32 -0.14 0.00 -0.04 2.99 3.13 3hrzA1 LYS 464 HE3 0.19 0.13 0.06 -0.04 2.99 3.33 3hrzA1 GLY 465 H 0.14 0.02 -0.25 -0.55 8.43 7.80 3hrzA1 GLY 465 HA2 0.27 -0.09 0.34 -0.51 4.01 4.03 3hrzA1 GLY 465 HA3 0.21 0.16 0.43 -0.51 4.01 4.30 3hrzA1 LYS 466 H 0.18 0.44 -0.31 -0.55 8.42 8.17 3hrzA1 LYS 466 HA 0.15 0.21 0.99 -0.75 4.32 4.91 3hrzA1 LYS 466 HB2 0.16 0.06 -0.00 -0.04 1.87 2.05 3hrzA1 LYS 466 HB3 0.12 0.02 0.05 -0.04 1.79 1.94 3hrzA1 LYS 466 HG2 0.12 0.01 -0.03 -0.04 1.46 1.51 3hrzA1 LYS 466 HG3 0.16 0.12 -0.10 -0.04 1.46 1.60 3hrzA1 LYS 466 HD2 0.13 -0.07 0.02 -0.04 1.69 1.74 3hrzA1 LYS 466 HD3 0.08 0.11 0.12 -0.04 1.68 1.96 3hrzA1 LYS 466 HE2 0.06 -0.01 -0.04 -0.04 2.99 2.96 3hrzA1 LYS 466 HE3 0.11 0.01 0.01 -0.04 2.99 3.07 3hrzA1 ILE 467 H 0.10 0.22 0.18 -0.55 8.25 8.20 3hrzA1 ILE 467 HA 0.13 0.11 0.82 -0.75 4.18 4.48 3hrzA1 ILE 467 HB 0.05 0.07 0.08 -0.04 1.89 2.05 3hrzA1 ILE 467 HG12 0.10 -0.03 -0.16 -0.04 1.49 1.36 3hrzA1 ILE 467 HG13 0.09 -0.01 -0.05 -0.04 1.21 1.19 3hrzA1 ILE 467 HG23 0.04 -0.02 -0.28 -0.04 0.93 0.62 3hrzA1 ILE 467 HD13 0.06 0.04 -0.21 -0.04 0.88 0.73 3hrzA1 PHE 468 H 0.23 0.77 0.40 -0.55 8.34 9.20 3hrzA1 PHE 468 HA 0.03 0.11 0.58 -0.75 4.62 4.59 3hrzA1 PHE 468 HB2 0.03 0.02 -0.01 -0.04 3.15 3.15 3hrzA1 PHE 468 HB3 0.01 0.12 0.03 -0.04 3.06 3.17 3hrzA1 PHE 468 HD2 -0.01 0.01 -0.09 -0.04 7.28 7.15 3hrzA1 PHE 468 HE2 -0.02 -0.04 -0.06 -0.04 7.38 7.22 3hrzA1 PHE 468 HZ -0.02 -0.08 -0.05 -0.04 7.32 7.14 3hrzA1 LYS 469 H 0.09 0.35 0.27 -0.55 8.42 8.58 3hrzA1 LYS 469 HA -0.22 0.13 0.50 -0.75 4.32 3.97 3hrzA1 LYS 469 HB2 -0.53 0.09 -0.15 -0.04 1.87 1.23 3hrzA1 LYS 469 HB3 0.06 -0.08 -0.03 -0.04 1.79 1.70 3hrzA1 LYS 469 HG2 -0.05 0.08 -0.13 -0.04 1.46 1.32 3hrzA1 LYS 469 HG3 -0.17 0.03 0.13 -0.04 1.46 1.41 3hrzA1 LYS 469 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 3hrzA1 LYS 469 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.56 3hrzA1 LYS 469 HE2 0.19 -0.02 -0.11 -0.04 2.99 3.01 3hrzA1 LYS 469 HE3 0.26 0.01 -0.19 -0.04 2.99 3.03 3hrzA1 VAL 470 H -0.13 0.28 0.19 -0.55 8.24 8.03 3hrzA1 VAL 470 HA -0.21 0.29 1.06 -0.75 4.13 4.52 3hrzA1 VAL 470 HB -0.12 -0.03 0.01 -0.04 2.12 1.94 3hrzA1 VAL 470 HG13 -0.13 0.01 -0.13 -0.04 0.97 0.67 3hrzA1 VAL 470 HG23 -0.04 -0.01 -0.24 -0.04 0.95 0.63 3hrzA1 GLY 471 H -0.87 0.70 0.37 -0.55 8.43 8.09 3hrzA1 GLY 471 HA2 -0.30 0.14 0.60 -0.51 4.01 3.94 3hrzA1 GLY 471 HA3 -0.73 0.01 0.32 -0.51 4.01 3.11 3hrzA1 ARG 472 H -0.06 0.22 0.19 -0.55 8.46 8.26 3hrzA1 ARG 472 HA -0.02 0.30 1.06 -0.75 4.34 4.93 3hrzA1 ARG 472 HB2 -0.09 -0.04 0.09 -0.04 1.90 1.83 3hrzA1 ARG 472 HB3 -0.10 -0.00 -0.08 -0.04 1.80 1.57 3hrzA1 ARG 472 HG2 -0.18 -0.02 -0.29 -0.04 1.67 1.14 3hrzA1 ARG 472 HG3 -0.23 0.03 -0.07 -0.04 1.67 1.35 3hrzA1 ARG 472 HD2 -0.70 -0.05 -0.11 -0.04 3.22 2.32 3hrzA1 ARG 472 HD3 -0.17 0.13 -0.10 -0.04 3.22 3.05 3hrzA1 GLN 473 H 0.16 0.72 0.25 -0.55 8.47 9.04 3hrzA1 GLN 473 HA 0.12 0.21 0.96 -0.75 4.36 4.91 3hrzA1 GLN 473 HB2 0.15 -0.02 -0.11 -0.04 2.15 2.13 3hrzA1 GLN 473 HB3 -0.27 -0.07 0.07 -0.04 2.02 1.72 3hrzA1 GLN 473 HG2 -0.15 -0.05 -0.19 -0.04 2.40 1.97 3hrzA1 GLN 473 HG3 -0.04 0.08 -0.24 -0.04 2.39 2.15 3hrzA1 GLN 473 HE21 0.11 -0.04 0.06 -0.04 6.97 7.06 3hrzA1 GLN 473 HE22 0.16 -0.05 -0.03 -0.04 7.69 7.73 3hrzA1 PRO 474 HA 0.07 0.16 0.58 -0.51 4.44 4.74 3hrzA1 PRO 474 HB2 0.04 -0.04 -0.02 -0.04 2.28 2.22 3hrzA1 PRO 474 HB3 0.04 0.03 0.09 -0.04 2.02 2.14 3hrzA1 PRO 474 HG2 0.04 0.01 0.08 -0.04 2.03 2.11 3hrzA1 PRO 474 HG3 0.03 0.04 0.04 -0.04 2.03 2.10 3hrzA1 PRO 474 HD2 0.07 0.08 0.21 -0.04 3.68 4.00 3hrzA1 PRO 474 HD3 0.07 0.31 0.12 -0.04 3.65 4.10 3hrzA1 ARG 475 H -0.02 0.69 0.15 -0.55 8.46 8.72 3hrzA1 ARG 475 HA 0.04 0.09 0.73 -0.75 4.34 4.44 3hrzA1 ARG 475 HB2 -0.02 0.00 -0.27 -0.04 1.90 1.57 3hrzA1 ARG 475 HB3 -0.27 -0.05 -0.34 -0.04 1.80 1.10 3hrzA1 ARG 475 HG2 -0.04 0.06 -0.56 -0.04 1.67 1.09 3hrzA1 ARG 475 HG3 0.08 0.03 -0.13 -0.04 1.67 1.61 3hrzA1 ARG 475 HD2 -0.31 -0.12 -0.22 -0.04 3.22 2.53 3hrzA1 ARG 475 HD3 -0.23 0.30 -0.17 -0.04 3.22 3.08 3hrzA1 ARG 476 H 0.02 0.11 0.04 -0.55 8.46 8.07 3hrzA1 ARG 476 HA -0.01 0.05 0.62 -0.75 4.34 4.24 3hrzA1 ARG 476 HB2 0.01 -0.02 0.11 -0.04 1.90 1.96 3hrzA1 ARG 476 HB3 0.00 0.06 0.05 -0.04 1.80 1.86 3hrzA1 ARG 476 HG2 0.01 -0.00 0.05 -0.04 1.67 1.68 3hrzA1 ARG 476 HG3 0.01 -0.02 0.01 -0.04 1.67 1.62 3hrzA1 ARG 476 HD2 0.01 -0.02 0.01 -0.04 3.22 3.19 3hrzA1 ARG 476 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 3hrzA1 ASP 477 H -0.02 0.07 0.20 -0.55 8.40 8.10 3hrzA1 ASP 477 HA -0.03 0.16 0.32 -0.75 4.63 4.32 3hrzA1 ASP 477 HB2 -0.03 0.13 0.17 -0.04 2.71 2.93 3hrzA1 ASP 477 HB3 -0.02 -0.06 0.08 -0.04 2.70 2.66 3hrzA1 GLY 478 H -0.01 0.16 0.05 -0.55 8.43 8.09 3hrzA1 GLY 478 HA2 0.00 -0.04 0.36 -0.51 4.01 3.82 3hrzA1 GLY 478 HA3 0.00 0.17 0.79 -0.51 4.01 4.47 3hrzA1 GLN 479 H 0.01 0.47 -0.25 -0.55 8.47 8.16 3hrzA1 GLN 479 HA 0.03 0.03 0.52 -0.75 4.36 4.19 3hrzA1 GLN 479 HB2 0.05 0.08 0.12 -0.04 2.15 2.35 3hrzA1 GLN 479 HB3 0.06 0.16 -0.03 -0.04 2.02 2.16 3hrzA1 GLN 479 HG2 0.03 -0.05 -0.02 -0.04 2.40 2.31 3hrzA1 GLN 479 HG3 0.02 0.14 -0.08 -0.04 2.39 2.43 3hrzA1 GLN 479 HE21 0.04 -0.03 0.06 -0.04 6.97 7.00 3hrzA1 GLN 479 HE22 0.03 -0.00 0.05 -0.04 7.69 7.72 3hrzA1 ASN 480 H 0.04 0.23 0.22 -0.55 8.53 8.47 3hrzA1 ASN 480 HA 0.07 0.14 0.72 -0.75 4.76 4.92 3hrzA1 ASN 480 HB2 0.04 -0.02 0.12 -0.04 2.88 2.98 3hrzA1 ASN 480 HB3 0.06 0.09 0.18 -0.04 2.79 3.08 3hrzA1 ASN 480 HD21 0.03 -0.06 -0.02 -0.04 7.03 6.94 3hrzA1 ASN 480 HD22 0.04 0.01 0.04 -0.04 7.74 7.79 3hrzA1 LEU 481 H 0.05 0.06 -0.13 -0.55 8.37 7.81 3hrzA1 LEU 481 HA 0.06 0.38 0.87 -0.75 4.35 4.91 3hrzA1 LEU 481 HB2 0.03 -0.04 -0.07 -0.04 1.64 1.53 3hrzA1 LEU 481 HB3 0.03 -0.05 0.05 -0.04 1.64 1.62 3hrzA1 LEU 481 HG 0.02 0.08 -0.04 -0.04 1.64 1.65 3hrzA1 LEU 481 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 3hrzA1 LEU 481 HD23 0.01 0.00 -0.27 -0.04 0.89 0.59 3hrzA1 VAL 482 H 0.08 0.63 0.23 -0.55 8.24 8.64 3hrzA1 VAL 482 HA 0.08 0.11 0.90 -0.75 4.13 4.47 3hrzA1 VAL 482 HB 0.14 -0.02 0.03 -0.04 2.12 2.23 3hrzA1 VAL 482 HG13 0.13 0.03 -0.14 -0.04 0.97 0.94 3hrzA1 VAL 482 HG23 0.17 -0.00 -0.21 -0.04 0.95 0.87 3hrzA1 THR 483 H 0.07 0.20 0.17 -0.55 8.28 8.18 3hrzA1 THR 483 HA 0.04 0.37 1.11 -0.75 4.39 5.16 3hrzA1 THR 483 HB 0.02 -0.03 0.03 -0.04 4.32 4.29 3hrzA1 THR 483 HG23 -0.02 -0.01 -0.20 -0.04 1.22 0.95 3hrzA1 MET 484 H -0.01 0.59 0.36 -0.55 8.47 8.87 3hrzA1 MET 484 HA 0.06 0.11 0.84 -0.75 4.52 4.78 3hrzA1 MET 484 HB2 0.23 0.02 -0.18 -0.04 2.15 2.18 3hrzA1 MET 484 HB3 0.06 0.00 0.01 -0.04 2.03 2.06 3hrzA1 MET 484 HG2 0.02 0.11 -0.25 -0.04 2.63 2.47 3hrzA1 MET 484 HG3 0.09 -0.00 0.02 -0.04 2.56 2.63 3hrzA1 MET 484 HE3 -0.26 0.00 -0.25 -0.04 2.10 1.55 3hrzA1 ASN 485 H 0.03 0.16 0.13 -0.55 8.53 8.30 3hrzA1 ASN 485 HA -0.02 0.25 0.98 -0.75 4.76 5.22 3hrzA1 ASN 485 HB2 0.01 -0.01 -0.04 -0.04 2.88 2.80 3hrzA1 ASN 485 HB3 0.02 -0.01 0.06 -0.04 2.79 2.82 3hrzA1 ASN 485 HD21 0.08 0.01 -0.26 -0.04 7.03 6.82 3hrzA1 ASN 485 HD22 0.04 -0.01 -0.22 -0.04 7.74 7.50 3hrzA1 LEU 486 H -0.02 0.60 0.18 -0.55 8.37 8.58 3hrzA1 LEU 486 HA 0.04 0.16 0.88 -0.75 4.35 4.68 3hrzA1 LEU 486 HB2 -0.02 0.01 -0.15 -0.04 1.64 1.44 3hrzA1 LEU 486 HB3 -0.03 0.00 0.06 -0.04 1.64 1.63 3hrzA1 LEU 486 HG -0.06 0.00 -0.45 -0.04 1.64 1.09 3hrzA1 LEU 486 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.86 3hrzA1 LEU 486 HD23 0.03 -0.00 -0.18 -0.04 0.89 0.70 3hrzA1 HIS 487 H 0.12 0.18 0.05 -0.55 8.41 8.23 3hrzA1 HIS 487 HA -0.02 0.22 0.82 -0.75 4.63 4.90 3hrzA1 HIS 487 HB2 0.00 -0.03 0.01 -0.04 3.26 3.20 3hrzA1 HIS 487 HB3 0.01 -0.03 0.07 -0.04 3.20 3.21 3hrzA1 HIS 487 HD2 0.01 -0.07 -0.20 -0.04 6.97 6.66 3hrzA1 HIS 487 HE1 -0.01 0.11 -0.02 -0.04 7.75 7.79 3hrzA1 ILE 488 H -0.36 0.67 0.20 -0.55 8.25 8.22 3hrzA1 ILE 488 HA -0.22 0.11 0.59 -0.75 4.18 3.91 3hrzA1 ILE 488 HB -0.20 -0.07 0.05 -0.04 1.89 1.63 3hrzA1 ILE 488 HG12 -0.11 0.09 -0.13 -0.04 1.49 1.30 3hrzA1 ILE 488 HG13 -0.06 -0.04 -0.19 -0.04 1.21 0.89 3hrzA1 ILE 488 HG23 -0.14 0.00 -0.31 -0.04 0.93 0.45 3hrzA1 ILE 488 HD13 -0.06 0.01 -0.30 -0.04 0.88 0.48 3hrzA1 THR 489 H -0.18 0.21 0.16 -0.55 8.28 7.92 3hrzA1 THR 489 HA -0.10 0.22 0.95 -0.75 4.39 4.70 3hrzA1 THR 489 HB 0.01 0.03 0.13 -0.04 4.32 4.45 3hrzA1 THR 489 HG23 0.11 0.04 -0.14 -0.04 1.22 1.19 3hrzA1 PRO 490 HA -0.10 0.09 0.39 -0.51 4.44 4.31 3hrzA1 PRO 490 HB2 -0.00 -0.00 0.09 -0.04 2.28 2.33 3hrzA1 PRO 490 HB3 -0.01 0.17 0.27 -0.04 2.02 2.41 3hrzA1 PRO 490 HG2 0.01 0.07 0.14 -0.04 2.03 2.20 3hrzA1 PRO 490 HG3 -0.02 0.05 0.12 -0.04 2.03 2.13 3hrzA1 PRO 490 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 3hrzA1 PRO 490 HD3 -0.02 0.12 0.25 -0.04 3.65 3.95 3hrzA1 ASP 491 H -0.09 0.02 -0.49 -0.55 8.40 7.29 3hrzA1 ASP 491 HA -0.08 0.09 0.38 -0.75 4.63 4.26 3hrzA1 ASP 491 HB2 -0.45 -0.02 -0.08 -0.04 2.71 2.11 3hrzA1 ASP 491 HB3 -0.36 0.07 0.04 -0.04 2.70 2.41 3hrzA1 LEU 492 H -0.25 0.45 -0.36 -0.55 8.37 7.67 3hrzA1 LEU 492 HA -0.31 0.22 0.69 -0.75 4.35 4.20 3hrzA1 LEU 492 HB2 -0.23 -0.01 -0.10 -0.04 1.64 1.26 3hrzA1 LEU 492 HB3 -0.21 0.00 -0.08 -0.04 1.64 1.31 3hrzA1 LEU 492 HG -0.44 -0.11 -0.09 -0.04 1.64 0.96 3hrzA1 LEU 492 HD13 -0.66 -0.02 -0.07 -0.04 0.93 0.14 3hrzA1 LEU 492 HD23 -0.75 0.04 -0.23 -0.04 0.89 -0.09 3hrzA1 ILE 493 H -0.24 0.23 -0.22 -0.55 8.25 7.47 3hrzA1 ILE 493 HA -0.41 0.01 0.39 -0.75 4.18 3.42 3hrzA1 ILE 493 HB -0.41 0.10 0.10 -0.04 1.89 1.64 3hrzA1 ILE 493 HG12 -0.31 0.15 -0.00 -0.04 1.49 1.29 3hrzA1 ILE 493 HG13 -0.23 -0.13 0.02 -0.04 1.21 0.83 3hrzA1 ILE 493 HG23 -1.42 0.03 -0.03 -0.04 0.93 -0.53 3hrzA1 ILE 493 HD13 -0.12 0.00 -0.00 -0.04 0.88 0.72 3hrzA1 PRO 494 HA -0.69 0.03 0.31 -0.51 4.44 3.58 3hrzA1 PRO 494 HB2 -0.18 0.02 0.03 -0.04 2.28 2.11 3hrzA1 PRO 494 HB3 -0.65 -0.07 0.12 -0.04 2.02 1.37 3hrzA1 PRO 494 HG2 -0.01 0.05 0.02 -0.04 2.03 2.05 3hrzA1 PRO 494 HG3 0.13 -0.01 0.10 -0.04 2.03 2.22 3hrzA1 PRO 494 HD2 -0.11 0.11 0.21 -0.04 3.68 3.85 3hrzA1 PRO 494 HD3 -0.14 0.13 0.43 -0.04 3.65 4.02 3hrzA1 SER 495 H -0.18 0.44 0.00 -0.55 8.46 8.18 3hrzA1 SER 495 HA -0.36 0.02 0.52 -0.75 4.49 3.92 3hrzA1 SER 495 HB2 -0.92 0.06 0.08 -0.04 3.95 3.13 3hrzA1 SER 495 HB3 -0.21 0.05 -0.03 -0.04 3.93 3.70 3hrzA1 PHE 496 H -0.69 0.59 0.35 -0.55 8.34 8.03 3hrzA1 PHE 496 HA -0.07 0.14 0.65 -0.75 4.62 4.58 3hrzA1 PHE 496 HB2 -0.05 0.11 0.17 -0.04 3.15 3.34 3hrzA1 PHE 496 HB3 -0.16 0.07 -0.02 -0.04 3.06 2.92 3hrzA1 PHE 496 HD2 -0.09 0.11 -0.36 -0.04 7.28 6.90 3hrzA1 PHE 496 HE2 -0.03 -0.04 -0.23 -0.04 7.38 7.04 3hrzA1 PHE 496 HZ -0.11 -0.05 -0.19 -0.04 7.32 6.94 3hrzA1 ARG 497 H 0.23 0.60 0.40 -0.55 8.46 9.13 3hrzA1 ARG 497 HA 0.03 0.29 1.19 -0.75 4.34 5.09 3hrzA1 ARG 497 HB2 0.17 -0.04 0.16 -0.04 1.90 2.16 3hrzA1 ARG 497 HB3 0.15 -0.01 -0.02 -0.04 1.80 1.88 3hrzA1 ARG 497 HG2 0.29 0.02 -0.02 -0.04 1.67 1.92 3hrzA1 ARG 497 HG3 0.26 -0.03 -0.08 -0.04 1.67 1.78 3hrzA1 ARG 497 HD2 0.16 0.08 0.03 -0.04 3.22 3.46 3hrzA1 ARG 497 HD3 0.16 -0.06 -0.13 -0.04 3.22 3.15 3hrzA1 PHE 498 H 0.18 0.64 0.30 -0.55 8.34 8.90 3hrzA1 PHE 498 HA 0.20 0.27 0.98 -0.75 4.62 5.32 3hrzA1 PHE 498 HB2 0.17 0.00 -0.04 -0.04 3.15 3.24 3hrzA1 PHE 498 HB3 -0.03 -0.08 0.14 -0.04 3.06 3.05 3hrzA1 PHE 498 HD2 0.02 -0.03 -0.28 -0.04 7.28 6.94 3hrzA1 PHE 498 HE2 -0.27 -0.03 -0.25 -0.04 7.38 6.79 3hrzA1 PHE 498 HZ -0.30 -0.02 -0.23 -0.04 7.32 6.72 3hrzA1 VAL 499 H -0.09 0.68 0.27 -0.55 8.24 8.55 3hrzA1 VAL 499 HA 0.06 0.21 1.07 -0.75 4.13 4.72 3hrzA1 VAL 499 HB 0.04 -0.03 0.08 -0.04 2.12 2.17 3hrzA1 VAL 499 HG13 -0.12 0.00 -0.16 -0.04 0.97 0.65 3hrzA1 VAL 499 HG23 0.05 0.00 -0.16 -0.04 0.95 0.81 3hrzA1 ALA 500 H 0.10 0.69 0.39 -0.55 8.40 9.04 3hrzA1 ALA 500 HA 0.25 0.32 0.99 -0.75 4.34 5.14 3hrzA1 ALA 500 HB3 0.48 -0.02 -0.14 -0.04 1.41 1.69 3hrzA1 TYR 501 H 0.19 0.67 0.36 -0.55 8.29 8.96 3hrzA1 TYR 501 HA 0.18 0.17 0.65 -0.75 4.56 4.81 3hrzA1 TYR 501 HB2 0.11 0.07 -0.02 -0.04 3.06 3.18 3hrzA1 TYR 501 HB3 0.18 -0.01 -0.23 -0.04 2.98 2.87 3hrzA1 TYR 501 HD2 0.20 0.06 -0.37 -0.04 7.15 7.00 3hrzA1 TYR 501 HE2 0.08 -0.00 -0.24 -0.04 6.85 6.64 3hrzA1 TYR 502 H 0.05 0.46 0.31 -0.55 8.29 8.56 3hrzA1 TYR 502 HA -0.06 0.18 0.70 -0.75 4.56 4.62 3hrzA1 TYR 502 HB2 -0.21 0.03 0.16 -0.04 3.06 3.00 3hrzA1 TYR 502 HB3 -0.09 0.05 0.07 -0.04 2.98 2.97 3hrzA1 TYR 502 HD2 0.21 0.02 -0.33 -0.04 7.15 7.01 3hrzA1 TYR 502 HE2 0.12 0.03 -0.21 -0.04 6.85 6.76 3hrzA1 GLN 503 H 0.01 0.23 0.18 -0.55 8.47 8.34 3hrzA1 GLN 503 HA 0.03 0.36 1.08 -0.75 4.36 5.09 3hrzA1 GLN 503 HB2 -0.10 -0.03 -0.05 -0.04 2.15 1.93 3hrzA1 GLN 503 HB3 -0.06 0.01 -0.13 -0.04 2.02 1.79 3hrzA1 GLN 503 HG2 -0.87 0.05 -0.10 -0.04 2.40 1.45 3hrzA1 GLN 503 HG3 -0.29 0.00 0.06 -0.04 2.39 2.12 3hrzA1 GLN 503 HE21 -0.07 -0.03 -0.05 -0.04 6.97 6.78 3hrzA1 GLN 503 HE22 -0.14 0.06 0.01 -0.04 7.69 7.58 3hrzA1 VAL 504 H 0.02 0.59 0.28 -0.55 8.24 8.58 3hrzA1 VAL 504 HA 0.00 0.23 0.92 -0.75 4.13 4.53 3hrzA1 VAL 504 HB 0.06 -0.05 0.06 -0.04 2.12 2.15 3hrzA1 VAL 504 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.83 3hrzA1 VAL 504 HG23 0.18 0.02 -0.26 -0.04 0.95 0.86 3hrzA1 GLY 505 H -0.02 0.26 0.12 -0.55 8.43 8.24 3hrzA1 GLY 505 HA2 -0.02 0.09 0.31 -0.51 4.01 3.88 3hrzA1 GLY 505 HA3 -0.01 0.06 0.29 -0.51 4.01 3.84 3hrzA1 ASN 506 H -0.03 0.05 -0.39 -0.55 8.53 7.61 3hrzA1 ASN 506 HA -0.03 -0.01 0.11 -0.75 4.76 4.07 3hrzA1 ASN 506 HB2 -0.02 0.17 -0.15 -0.04 2.88 2.84 3hrzA1 ASN 506 HB3 -0.03 0.05 -0.05 -0.04 2.79 2.71 3hrzA1 ASN 506 HD21 -0.01 -0.00 -0.03 -0.04 7.03 6.95 3hrzA1 ASN 506 HD22 -0.02 0.04 -0.11 -0.04 7.74 7.62 3hrzA1 ASN 507 H -0.02 0.12 -0.33 -0.55 8.53 7.75 3hrzA1 ASN 507 HA -0.02 0.18 0.90 -0.75 4.76 5.07 3hrzA1 ASN 507 HB2 -0.01 0.12 -0.16 -0.04 2.88 2.78 3hrzA1 ASN 507 HB3 -0.01 0.01 -0.04 -0.04 2.79 2.71 3hrzA1 ASN 507 HD21 -0.01 -0.05 -0.10 -0.04 7.03 6.82 3hrzA1 ASN 507 HD22 -0.01 -0.01 -0.10 -0.04 7.74 7.58 3hrzA1 GLU 508 H -0.02 0.43 0.23 -0.55 8.60 8.70 3hrzA1 GLU 508 HA -0.03 0.17 0.88 -0.75 4.29 4.56 3hrzA1 GLU 508 HB2 -0.01 0.04 -0.00 -0.04 2.09 2.08 3hrzA1 GLU 508 HB3 0.00 -0.00 0.17 -0.04 1.99 2.11 3hrzA1 GLU 508 HG2 -0.03 -0.01 -0.41 -0.04 2.34 1.85 3hrzA1 GLU 508 HG3 -0.03 -0.01 0.01 -0.04 2.34 2.28 3hrzA1 ILE 509 H -0.04 0.19 0.19 -0.55 8.25 8.04 3hrzA1 ILE 509 HA -0.03 0.32 1.04 -0.75 4.18 4.75 3hrzA1 ILE 509 HB -0.08 -0.06 0.04 -0.04 1.89 1.76 3hrzA1 ILE 509 HG12 -0.07 0.06 -0.16 -0.04 1.49 1.28 3hrzA1 ILE 509 HG13 -0.08 -0.05 -0.43 -0.04 1.21 0.60 3hrzA1 ILE 509 HG23 -0.10 0.00 -0.27 -0.04 0.93 0.53 3hrzA1 ILE 509 HD13 -0.28 0.01 -0.20 -0.04 0.88 0.37 3hrzA1 VAL 510 H -0.14 0.75 0.27 -0.55 8.24 8.57 3hrzA1 VAL 510 HA 0.00 0.09 0.93 -0.75 4.13 4.40 3hrzA1 VAL 510 HB -1.35 -0.02 -0.02 -0.04 2.12 0.69 3hrzA1 VAL 510 HG13 -0.13 0.03 -0.36 -0.04 0.97 0.48 3hrzA1 VAL 510 HG23 -0.21 -0.01 -0.31 -0.04 0.95 0.38 3hrzA1 ALA 511 H 0.09 0.17 0.16 -0.55 8.40 8.28 3hrzA1 ALA 511 HA 0.11 0.32 1.14 -0.75 4.34 5.17 3hrzA1 ALA 511 HB3 -0.02 -0.01 -0.07 -0.04 1.41 1.27 3hrzA1 ASP 512 H 0.05 0.73 0.39 -0.55 8.40 9.02 3hrzA1 ASP 512 HA -0.02 0.06 0.49 -0.75 4.63 4.41 3hrzA1 ASP 512 HB2 -0.00 0.21 -0.16 -0.04 2.71 2.72 3hrzA1 ASP 512 HB3 0.03 -0.07 -0.09 -0.04 2.70 2.53 3hrzA1 SER 513 H 0.04 0.12 0.34 -0.55 8.46 8.42 3hrzA1 SER 513 HA 0.10 0.35 0.72 -0.75 4.49 4.91 3hrzA1 SER 513 HB2 0.08 0.09 0.02 -0.04 3.95 4.09 3hrzA1 SER 513 HB3 -0.00 0.01 -0.07 -0.04 3.93 3.82 3hrzA1 VAL 514 H 0.11 0.56 0.35 -0.55 8.24 8.72 3hrzA1 VAL 514 HA 0.06 0.22 0.95 -0.75 4.13 4.61 3hrzA1 VAL 514 HB -0.06 -0.08 0.03 -0.04 2.12 1.97 3hrzA1 VAL 514 HG13 -0.09 0.04 -0.02 -0.04 0.97 0.85 3hrzA1 VAL 514 HG23 -0.11 -0.02 -0.14 -0.04 0.95 0.63 3hrzA1 TRP 515 H 0.20 0.42 0.21 -0.55 7.97 8.25 3hrzA1 TRP 515 HA -0.13 0.17 0.97 -0.75 4.62 4.88 3hrzA1 TRP 515 HB2 -0.04 0.03 0.03 -0.04 3.23 3.21 3hrzA1 TRP 515 HB3 -0.08 0.05 0.19 -0.04 3.23 3.35 3hrzA1 TRP 515 HD1 -0.05 -0.01 -0.12 -0.04 7.22 7.01 3hrzA1 TRP 515 HE1 -0.07 -0.01 -0.13 -0.04 10.20 9.95 3hrzA1 TRP 515 HE3 -0.12 0.05 -0.05 -0.04 7.59 7.43 3hrzA1 TRP 515 HZ2 -0.11 0.02 -0.08 -0.04 7.44 7.22 3hrzA1 TRP 515 HZ3 -0.18 -0.05 -0.04 -0.04 7.13 6.81 3hrzA1 TRP 515 HH2 -0.19 -0.02 -0.04 -0.04 7.19 6.90 3hrzA1 VAL 516 H -0.98 0.81 0.32 -0.55 8.24 7.84 3hrzA1 VAL 516 HA -0.65 0.14 0.97 -0.75 4.13 3.83 3hrzA1 VAL 516 HB -1.90 -0.01 0.06 -0.04 2.12 0.22 3hrzA1 VAL 516 HG13 -0.45 0.03 -0.17 -0.04 0.97 0.34 3hrzA1 VAL 516 HG23 -0.49 0.01 -0.25 -0.04 0.95 0.18 3hrzA1 ASP 517 H -0.83 0.12 0.13 -0.55 8.40 7.27 3hrzA1 ASP 517 HA -0.94 0.14 0.71 -0.75 4.63 3.78 3hrzA1 ASP 517 HB2 -0.70 0.01 0.10 -0.04 2.71 2.08 3hrzA1 ASP 517 HB3 -0.34 -0.13 0.06 -0.04 2.70 2.25 3hrzA1 VAL 518 H -0.35 0.65 0.29 -0.55 8.24 8.29 3hrzA1 VAL 518 HA -0.20 0.18 0.75 -0.75 4.13 4.11 3hrzA1 VAL 518 HB -0.24 -0.01 -0.39 -0.04 2.12 1.43 3hrzA1 VAL 518 HG13 -0.17 0.01 -0.28 -0.04 0.97 0.48 3hrzA1 VAL 518 HG23 -0.05 -0.01 -0.44 -0.04 0.95 0.41 3hrzA1 LYS 519 H -0.15 0.54 0.20 -0.55 8.42 8.46 3hrzA1 LYS 519 HA -0.12 -0.04 0.40 -0.75 4.32 3.80 3hrzA1 LYS 519 HB2 -0.09 0.10 0.02 -0.04 1.87 1.86 3hrzA1 LYS 519 HB3 -0.10 -0.06 0.09 -0.04 1.79 1.68 3hrzA1 LYS 519 HG2 -0.06 0.07 -0.11 -0.04 1.46 1.31 3hrzA1 LYS 519 HG3 -0.06 -0.05 -0.04 -0.04 1.46 1.27 3hrzA1 LYS 519 HD2 -0.05 -0.02 -0.06 -0.04 1.69 1.53 3hrzA1 LYS 519 HD3 -0.05 -0.01 -0.16 -0.04 1.68 1.42 3hrzA1 LYS 519 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 3hrzA1 LYS 519 HE3 -0.02 0.06 -0.06 -0.04 2.99 2.93 3hrzA1 ASP 520 H -0.13 0.08 0.23 -0.55 8.40 8.03 3hrzA1 ASP 520 HA -0.51 0.09 0.56 -0.75 4.63 4.01 3hrzA1 ASP 520 HB2 -0.03 -0.06 0.23 -0.04 2.71 2.81 3hrzA1 ASP 520 HB3 0.01 -0.05 0.04 -0.04 2.70 2.65 3hrzA1 THR 521 H -0.18 0.33 0.26 -0.55 8.28 8.14 3hrzA1 THR 521 HA 0.11 0.04 0.42 -0.75 4.39 4.21 3hrzA1 THR 521 HB 0.04 -0.11 0.19 -0.04 4.32 4.40 3hrzA1 THR 521 HG23 -0.02 0.00 -0.23 -0.04 1.22 0.93 3hrzA1 CYS 522 H 0.12 0.06 0.10 -0.55 8.50 8.24 3hrzA1 CYS 522 HA 0.26 0.04 0.66 -0.75 4.58 4.80 3hrzA1 CYS 522 HB2 0.05 0.13 0.01 -0.04 2.97 3.12 3hrzA1 CYS 522 HB3 0.05 -0.15 -0.14 -0.04 2.97 2.69 3hrzA1 MET 523 H 0.24 0.09 0.14 -0.55 8.47 8.39 3hrzA1 MET 523 HA 0.06 0.14 0.57 -0.75 4.52 4.54 3hrzA1 MET 523 HB2 0.15 -0.08 0.11 -0.04 2.15 2.29 3hrzA1 MET 523 HB3 0.08 -0.04 -0.01 -0.04 2.03 2.02 3hrzA1 MET 523 HG2 0.04 0.21 0.10 -0.04 2.63 2.94 3hrzA1 MET 523 HG3 0.41 -0.05 0.05 -0.04 2.56 2.94 3hrzA1 MET 523 HE3 0.22 -0.02 0.02 -0.04 2.10 2.28 3hrzA1 GLY 524 H 0.07 -0.07 -0.17 -0.55 8.43 7.71 3hrzA1 GLY 524 HA2 0.03 0.24 0.79 -0.51 4.01 4.57 3hrzA1 GLY 524 HA3 0.03 -0.06 0.34 -0.51 4.01 3.82 3hrzA1 THR 525 H 0.02 0.18 0.14 -0.55 8.28 8.08 3hrzA1 THR 525 HA 0.01 0.19 0.87 -0.75 4.39 4.71 3hrzA1 THR 525 HB 0.01 -0.08 -0.07 -0.04 4.32 4.14 3hrzA1 THR 525 HG23 0.01 0.02 -0.15 -0.04 1.22 1.05 3hrzA1 LEU 526 H 0.00 0.24 0.08 -0.55 8.37 8.14 3hrzA1 LEU 526 HA 0.00 0.33 0.66 -0.75 4.35 4.58 3hrzA1 LEU 526 HB2 -0.01 0.06 -0.05 -0.04 1.64 1.59 3hrzA1 LEU 526 HB3 -0.02 -0.05 0.06 -0.04 1.64 1.58 3hrzA1 LEU 526 HG -0.01 -0.02 -0.26 -0.04 1.64 1.31 3hrzA1 LEU 526 HD13 -0.00 0.03 -0.06 -0.04 0.93 0.86 3hrzA1 LEU 526 HD23 -0.04 -0.00 -0.06 -0.04 0.89 0.74 3hrzA1 VAL 527 H 0.00 0.70 0.31 -0.55 8.24 8.71 3hrzA1 VAL 527 HA 0.00 0.17 0.94 -0.75 4.13 4.49 3hrzA1 VAL 527 HB 0.01 -0.05 0.04 -0.04 2.12 2.08 3hrzA1 VAL 527 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 3hrzA1 VAL 527 HG23 0.00 0.01 -0.17 -0.04 0.95 0.76 3hrzA1 VAL 528 H 0.00 0.20 0.14 -0.55 8.24 8.04 3hrzA1 VAL 528 HA 0.01 0.29 1.05 -0.75 4.13 4.72 3hrzA1 VAL 528 HB 0.01 -0.01 0.18 -0.04 2.12 2.25 3hrzA1 VAL 528 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 3hrzA1 VAL 528 HG23 0.01 0.00 -0.08 -0.04 0.95 0.84 3hrzA1 LYS 529 H 0.01 0.65 0.29 -0.55 8.42 8.82 3hrzA1 LYS 529 HA 0.01 0.17 0.98 -0.75 4.32 4.72 3hrzA1 LYS 529 HB2 0.01 -0.03 0.12 -0.04 1.87 1.93 3hrzA1 LYS 529 HB3 0.01 0.06 0.02 -0.04 1.79 1.84 3hrzA1 LYS 529 HG2 0.01 0.04 -0.03 -0.04 1.46 1.44 3hrzA1 LYS 529 HG3 0.01 -0.07 -0.33 -0.04 1.46 1.03 3hrzA1 LYS 529 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.57 3hrzA1 LYS 529 HD3 0.01 0.01 -0.04 -0.04 1.68 1.61 3hrzA1 LYS 529 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.86 3hrzA1 LYS 529 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 3hrzA1 GLY 530 H 0.01 0.24 0.21 -0.55 8.43 8.34 3hrzA1 GLY 530 HA2 0.01 0.22 0.82 -0.51 4.01 4.55 3hrzA1 GLY 530 HA3 0.01 -0.00 0.39 -0.51 4.01 3.90 3hrzA1 ASP 531 H 0.01 0.16 0.22 -0.55 8.40 8.24 3hrzA1 ASP 531 HA 0.01 0.22 0.70 -0.75 4.63 4.81 3hrzA1 ASP 531 HB2 0.01 0.04 0.14 -0.04 2.71 2.85 3hrzA1 ASP 531 HB3 0.01 0.04 0.09 -0.04 2.70 2.79 3hrzA1 ASN 532 H 0.01 0.02 -0.04 -0.55 8.53 7.98 3hrzA1 ASN 532 HA 0.01 0.02 0.26 -0.75 4.76 4.30 3hrzA1 ASN 532 HB2 0.01 0.29 -0.08 -0.04 2.88 3.06 3hrzA1 ASN 532 HB3 0.01 -0.02 0.15 -0.04 2.79 2.90 3hrzA1 ASN 532 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 3hrzA1 ASN 532 HD22 0.01 0.01 0.01 -0.04 7.74 7.74 3hrzA1 LEU 533 H 0.01 -0.08 -0.43 -0.55 8.37 7.32 3hrzA1 LEU 533 HA 0.01 0.12 0.66 -0.75 4.35 4.38 3hrzA1 LEU 533 HB2 0.01 -0.06 -0.02 -0.04 1.64 1.53 3hrzA1 LEU 533 HB3 0.01 0.07 0.07 -0.04 1.64 1.75 3hrzA1 LEU 533 HG 0.01 0.00 -0.10 -0.04 1.64 1.51 3hrzA1 LEU 533 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 3hrzA1 LEU 533 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 3hrzA1 ILE 534 H 0.01 0.09 0.15 -0.55 8.25 7.96 3hrzA1 ILE 534 HA 0.02 0.07 0.58 -0.75 4.18 4.10 3hrzA1 ILE 534 HB 0.01 -0.05 0.09 -0.04 1.89 1.91 3hrzA1 ILE 534 HG12 0.03 0.05 0.05 -0.04 1.49 1.58 3hrzA1 ILE 534 HG13 0.02 -0.03 0.11 -0.04 1.21 1.27 3hrzA1 ILE 534 HG23 0.02 0.03 -0.04 -0.04 0.93 0.91 3hrzA1 ILE 534 HD13 0.03 0.01 0.03 -0.04 0.88 0.91 3hrzA1 GLN 535 H 0.02 0.13 0.15 -0.55 8.47 8.22 3hrzA1 GLN 535 HA 0.01 0.19 0.88 -0.75 4.36 4.69 3hrzA1 GLN 535 HB2 0.01 -0.02 -0.04 -0.04 2.15 2.05 3hrzA1 GLN 535 HB3 0.01 -0.00 0.07 -0.04 2.02 2.05 3hrzA1 GLN 535 HG2 0.01 0.11 -0.19 -0.04 2.40 2.29 3hrzA1 GLN 535 HG3 0.01 -0.03 -0.07 -0.04 2.39 2.26 3hrzA1 GLN 535 HE21 0.01 -0.06 -0.09 -0.04 6.97 6.79 3hrzA1 GLN 535 HE22 0.01 0.22 -0.19 -0.04 7.69 7.69 3hrzA1 MET 536 H 0.00 0.12 0.13 -0.55 8.47 8.17 3hrzA1 MET 536 HA -0.01 0.18 0.82 -0.75 4.52 4.76 3hrzA1 MET 536 HB2 -0.01 0.02 -0.04 -0.04 2.15 2.08 3hrzA1 MET 536 HB3 -0.01 0.05 0.08 -0.04 2.03 2.11 3hrzA1 MET 536 HG2 -0.00 -0.06 -0.08 -0.04 2.63 2.44 3hrzA1 MET 536 HG3 -0.01 -0.00 0.02 -0.04 2.56 2.52 3hrzA1 MET 536 HE3 -0.02 0.01 -0.02 -0.04 2.10 2.03 3hrzA1 PRO 537 HA -0.00 0.01 0.42 -0.51 4.44 4.35 3hrzA1 PRO 537 HB2 -0.01 0.04 0.02 -0.04 2.28 2.29 3hrzA1 PRO 537 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 3hrzA1 PRO 537 HG2 -0.03 0.04 0.09 -0.04 2.03 2.09 3hrzA1 PRO 537 HG3 -0.02 0.05 0.09 -0.04 2.03 2.11 3hrzA1 PRO 537 HD2 -0.02 0.10 0.19 -0.04 3.68 3.90 3hrzA1 PRO 537 HD3 -0.02 0.16 0.24 -0.04 3.65 3.99 3hrzA1 GLY 538 H -0.00 0.10 0.17 -0.55 8.43 8.15 3hrzA1 GLY 538 HA2 -0.00 0.00 0.33 -0.51 4.01 3.83 3hrzA1 GLY 538 HA3 -0.00 0.07 0.46 -0.51 4.01 4.03 3hrzA1 ALA 539 H -0.00 0.24 -0.18 -0.55 8.40 7.91 3hrzA1 ALA 539 HA -0.00 0.03 0.35 -0.75 4.34 3.96 3hrzA1 ALA 539 HB3 0.00 -0.00 0.04 -0.04 1.41 1.41 3hrzA1 ALA 540 H 0.00 0.09 0.17 -0.55 8.40 8.11 3hrzA1 ALA 540 HA 0.00 0.08 0.69 -0.75 4.34 4.36 3hrzA1 ALA 540 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 3hrzA1 MET 541 H 0.00 0.17 0.18 -0.55 8.47 8.28 3hrzA1 MET 541 HA 0.01 0.16 0.87 -0.75 4.52 4.79 3hrzA1 MET 541 HB2 0.01 -0.01 0.01 -0.04 2.15 2.12 3hrzA1 MET 541 HB3 0.01 -0.01 -0.06 -0.04 2.03 1.93 3hrzA1 MET 541 HG2 0.01 0.13 -0.21 -0.04 2.63 2.52 3hrzA1 MET 541 HG3 0.01 -0.02 -0.07 -0.04 2.56 2.44 3hrzA1 MET 541 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06 3hrzA1 LYS 542 H 0.01 0.23 0.17 -0.55 8.42 8.28 3hrzA1 LYS 542 HA 0.01 0.16 0.60 -0.75 4.32 4.33 3hrzA1 LYS 542 HB2 0.01 -0.05 0.09 -0.04 1.87 1.87 3hrzA1 LYS 542 HB3 0.01 0.04 -0.04 -0.04 1.79 1.76 3hrzA1 LYS 542 HG2 0.00 0.08 0.10 -0.04 1.46 1.60 3hrzA1 LYS 542 HG3 0.00 -0.02 -0.21 -0.04 1.46 1.19 3hrzA1 LYS 542 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 3hrzA1 LYS 542 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 3hrzA1 LYS 542 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.89 3hrzA1 LYS 542 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 3hrzA1 ILE 543 H 0.01 0.26 0.14 -0.55 8.25 8.10 3hrzA1 ILE 543 HA 0.01 0.24 0.82 -0.75 4.18 4.49 3hrzA1 ILE 543 HB 0.01 0.09 0.01 -0.04 1.89 1.96 3hrzA1 ILE 543 HG12 0.01 -0.07 -0.02 -0.04 1.49 1.36 3hrzA1 ILE 543 HG13 0.01 0.00 -0.27 -0.04 1.21 0.91 3hrzA1 ILE 543 HG23 0.01 -0.04 -0.18 -0.04 0.93 0.68 3hrzA1 ILE 543 HD13 0.01 0.00 -0.12 -0.04 0.88 0.74 3hrzA1 LYS 544 H 0.01 0.69 0.32 -0.55 8.42 8.88 3hrzA1 LYS 544 HA 0.01 0.16 0.96 -0.75 4.32 4.69 3hrzA1 LYS 544 HB2 0.01 -0.05 0.11 -0.04 1.87 1.90 3hrzA1 LYS 544 HB3 0.01 0.05 -0.02 -0.04 1.79 1.78 3hrzA1 LYS 544 HG2 0.01 0.04 -0.09 -0.04 1.46 1.38 3hrzA1 LYS 544 HG3 0.01 -0.03 -0.16 -0.04 1.46 1.23 3hrzA1 LYS 544 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.58 3hrzA1 LYS 544 HD3 0.01 0.02 -0.05 -0.04 1.68 1.61 3hrzA1 LYS 544 HE2 0.01 0.00 -0.07 -0.04 2.99 2.89 3hrzA1 LYS 544 HE3 0.01 -0.01 -0.10 -0.04 2.99 2.84 3hrzA1 LEU 545 H 0.01 0.20 0.12 -0.55 8.37 8.16 3hrzA1 LEU 545 HA 0.01 0.24 0.98 -0.75 4.35 4.83 3hrzA1 LEU 545 HB2 0.01 -0.01 0.11 -0.04 1.64 1.71 3hrzA1 LEU 545 HB3 0.01 0.03 -0.02 -0.04 1.64 1.63 3hrzA1 LEU 545 HG 0.01 -0.03 -0.06 -0.04 1.64 1.52 3hrzA1 LEU 545 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 3hrzA1 LEU 545 HD23 0.01 0.01 -0.15 -0.04 0.89 0.72 3hrzA1 GLU 546 H 0.01 0.71 0.27 -0.55 8.60 9.05 3hrzA1 GLU 546 HA 0.01 0.16 0.93 -0.75 4.29 4.63 3hrzA1 GLU 546 HB2 0.01 -0.06 0.09 -0.04 2.09 2.10 3hrzA1 GLU 546 HB3 0.01 0.03 0.02 -0.04 1.99 2.00 3hrzA1 GLU 546 HG2 0.01 0.05 -0.29 -0.04 2.34 2.07 3hrzA1 GLU 546 HG3 0.01 0.03 -0.23 -0.04 2.34 2.10 3hrzA1 GLY 547 H 0.01 0.28 0.13 -0.55 8.43 8.30 3hrzA1 GLY 547 HA2 0.01 0.13 0.39 -0.51 4.01 4.03 3hrzA1 GLY 547 HA3 0.01 0.04 0.33 -0.51 4.01 3.89 3hrzA1 ASP 548 H 0.02 0.17 0.21 -0.55 8.40 8.25 3hrzA1 ASP 548 HA 0.02 0.13 0.55 -0.75 4.63 4.57 3hrzA1 ASP 548 HB2 0.02 -0.02 0.08 -0.04 2.71 2.76 3hrzA1 ASP 548 HB3 0.03 0.11 0.09 -0.04 2.70 2.89 3hrzA1 PRO 549 HA 0.02 0.01 0.47 -0.51 4.44 4.42 3hrzA1 PRO 549 HB2 0.02 0.04 0.07 -0.04 2.28 2.37 3hrzA1 PRO 549 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 3hrzA1 PRO 549 HG2 0.02 0.04 0.11 -0.04 2.03 2.16 3hrzA1 PRO 549 HG3 0.01 0.05 0.13 -0.04 2.03 2.19 3hrzA1 PRO 549 HD2 0.02 0.10 0.22 -0.04 3.68 3.98 3hrzA1 PRO 549 HD3 0.02 0.16 0.28 -0.04 3.65 4.07 3hrzA1 GLY 550 H 0.02 0.12 0.19 -0.55 8.43 8.21 3hrzA1 GLY 550 HA2 0.02 -0.00 0.32 -0.51 4.01 3.83 3hrzA1 GLY 550 HA3 0.02 0.08 0.43 -0.51 4.01 4.03 3hrzA1 ALA 551 H 0.02 0.36 -0.25 -0.55 8.40 7.98 3hrzA1 ALA 551 HA 0.03 0.03 0.45 -0.75 4.34 4.10 3hrzA1 ALA 551 HB3 0.02 -0.01 0.00 -0.04 1.41 1.38 3hrzA1 ARG 552 H 0.05 0.17 0.18 -0.55 8.46 8.30 3hrzA1 ARG 552 HA 0.04 0.12 0.83 -0.75 4.34 4.58 3hrzA1 ARG 552 HB2 0.03 0.05 0.07 -0.04 1.90 2.02 3hrzA1 ARG 552 HB3 0.08 -0.02 0.17 -0.04 1.80 1.99 3hrzA1 ARG 552 HG2 0.09 -0.03 -0.26 -0.04 1.67 1.44 3hrzA1 ARG 552 HG3 0.05 -0.00 -0.00 -0.04 1.67 1.67 3hrzA1 ARG 552 HD2 0.05 0.01 0.01 -0.04 3.22 3.24 3hrzA1 ARG 552 HD3 0.04 0.03 -0.02 -0.04 3.22 3.23 3hrzA1 VAL 553 H 0.05 0.22 0.02 -0.55 8.24 7.97 3hrzA1 VAL 553 HA 0.07 0.17 0.83 -0.75 4.13 4.44 3hrzA1 VAL 553 HB 0.03 -0.02 0.04 -0.04 2.12 2.13 3hrzA1 VAL 553 HG13 0.02 0.01 -0.25 -0.04 0.97 0.71 3hrzA1 VAL 553 HG23 0.02 0.02 -0.26 -0.04 0.95 0.69 3hrzA1 GLY 554 H 0.17 0.18 0.07 -0.55 8.43 8.30 3hrzA1 GLY 554 HA2 0.09 0.10 0.74 -0.51 4.01 4.43 3hrzA1 GLY 554 HA3 0.20 0.04 0.26 -0.51 4.01 4.00 3hrzA1 LEU 555 H 0.05 0.16 0.12 -0.55 8.37 8.16 3hrzA1 LEU 555 HA 0.04 0.22 0.90 -0.75 4.35 4.76 3hrzA1 LEU 555 HB2 0.02 -0.01 -0.03 -0.04 1.64 1.59 3hrzA1 LEU 555 HB3 0.02 -0.03 -0.01 -0.04 1.64 1.58 3hrzA1 LEU 555 HG 0.03 0.05 -0.37 -0.04 1.64 1.30 3hrzA1 LEU 555 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 3hrzA1 LEU 555 HD23 0.02 0.02 -0.11 -0.04 0.89 0.78 3hrzA1 VAL 556 H 0.03 0.29 0.13 -0.55 8.24 8.14 3hrzA1 VAL 556 HA 0.02 0.04 0.29 -0.75 4.13 3.73 3hrzA1 VAL 556 HB 0.04 0.14 -0.11 -0.04 2.12 2.16 3hrzA1 VAL 556 HG13 0.06 -0.00 -0.19 -0.04 0.97 0.80 3hrzA1 VAL 556 HG23 0.03 0.01 -0.03 -0.04 0.95 0.92 3hrzA1 ALA 557 H 0.01 0.22 0.11 -0.55 8.40 8.19 3hrzA1 ALA 557 HA 0.02 0.18 0.94 -0.75 4.34 4.72 3hrzA1 ALA 557 HB3 0.00 0.00 0.03 -0.04 1.41 1.40 3hrzA1 VAL 558 H -0.00 0.23 0.10 -0.55 8.24 8.01 3hrzA1 VAL 558 HA -0.07 0.19 1.00 -0.75 4.13 4.50 3hrzA1 VAL 558 HB -0.15 -0.02 -0.00 -0.04 2.12 1.90 3hrzA1 VAL 558 HG13 -0.30 0.04 0.01 -0.04 0.97 0.68 3hrzA1 VAL 558 HG23 0.03 0.03 -0.17 -0.04 0.95 0.79 3hrzA1 ASP 559 H -0.10 0.18 0.15 -0.55 8.40 8.08 3hrzA1 ASP 559 HA -0.06 0.09 0.60 -0.75 4.63 4.51 3hrzA1 ASP 559 HB2 -0.05 0.10 0.17 -0.04 2.71 2.89 3hrzA1 ASP 559 HB3 -0.08 -0.07 0.15 -0.04 2.70 2.66 3hrzA1 LYS 560 H -0.05 0.21 0.22 -0.55 8.42 8.25 3hrzA1 LYS 560 HA -0.16 0.11 0.35 -0.75 4.32 3.86 3hrzA1 LYS 560 HB2 0.01 0.06 0.17 -0.04 1.87 2.07 3hrzA1 LYS 560 HB3 0.01 -0.00 0.04 -0.04 1.79 1.79 3hrzA1 LYS 560 HG2 0.08 -0.03 0.03 -0.04 1.46 1.50 3hrzA1 LYS 560 HG3 0.13 0.03 0.06 -0.04 1.46 1.64 3hrzA1 LYS 560 HD2 0.05 0.03 0.02 -0.04 1.69 1.75 3hrzA1 LYS 560 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.64 3hrzA1 LYS 560 HE2 0.04 0.03 -0.03 -0.04 2.99 2.99 3hrzA1 LYS 560 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.93 3hrzA1 ALA 561 H -0.06 0.01 -0.43 -0.55 8.40 7.37 3hrzA1 ALA 561 HA -0.05 0.08 0.30 -0.75 4.34 3.92 3hrzA1 ALA 561 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 3hrzA1 VAL 562 H -0.18 0.42 -0.25 -0.55 8.24 7.67 3hrzA1 VAL 562 HA -0.12 0.04 0.48 -0.75 4.13 3.78 3hrzA1 VAL 562 HB -0.42 0.14 0.13 -0.04 2.12 1.93 3hrzA1 VAL 562 HG13 -0.15 0.02 -0.01 -0.04 0.97 0.79 3hrzA1 VAL 562 HG23 -0.10 -0.02 0.10 -0.04 0.95 0.89 3hrzA1 TYR 563 H -0.34 0.27 -0.19 -0.55 8.29 7.48 3hrzA1 TYR 563 HA -0.07 0.30 0.35 -0.75 4.56 4.38 3hrzA1 TYR 563 HB2 -0.04 0.11 0.07 -0.04 3.06 3.16 3hrzA1 TYR 563 HB3 -0.04 -0.01 0.01 -0.04 2.98 2.89 3hrzA1 TYR 563 HD2 -0.03 0.10 0.05 -0.04 7.15 7.23 3hrzA1 TYR 563 HE2 -0.00 -0.02 -0.00 -0.04 6.85 6.78 3hrzA1 VAL 564 H -0.01 0.23 -0.40 -0.55 8.24 7.51 3hrzA1 VAL 564 HA -0.03 0.01 0.43 -0.75 4.13 3.79 3hrzA1 VAL 564 HB -0.08 0.29 0.15 -0.04 2.12 2.44 3hrzA1 VAL 564 HG13 -0.16 0.00 -0.01 -0.04 0.97 0.76 3hrzA1 VAL 564 HG23 -0.06 -0.01 -0.04 -0.04 0.95 0.80 3hrzA1 LEU 565 H -0.09 0.32 -0.23 -0.55 8.37 7.83 3hrzA1 LEU 565 HA -0.11 0.10 0.67 -0.75 4.35 4.26 3hrzA1 LEU 565 HB2 -0.25 0.10 0.14 -0.04 1.64 1.58 3hrzA1 LEU 565 HB3 -0.26 -0.07 0.01 -0.04 1.64 1.28 3hrzA1 LEU 565 HG -0.11 0.03 0.05 -0.04 1.64 1.57 3hrzA1 LEU 565 HD13 -0.25 -0.00 -0.10 -0.04 0.93 0.53 3hrzA1 LEU 565 HD23 -0.08 0.01 0.04 -0.04 0.89 0.82 3hrzA1 ASN 566 H -0.05 0.43 -0.00 -0.55 8.53 8.37 3hrzA1 ASN 566 HA -0.11 0.07 0.56 -0.75 4.76 4.53 3hrzA1 ASN 566 HB2 -0.09 0.16 -0.18 -0.04 2.88 2.73 3hrzA1 ASN 566 HB3 -0.05 -0.08 -0.12 -0.04 2.79 2.49 3hrzA1 ASN 566 HD21 -0.66 -0.01 0.00 -0.04 7.03 6.32 3hrzA1 ASN 566 HD22 -0.10 0.09 0.02 -0.04 7.74 7.71 3hrzA1 ASP 567 H -0.14 0.16 0.15 -0.55 8.40 8.03 3hrzA1 ASP 567 HA -0.04 0.12 0.90 -0.75 4.63 4.85 3hrzA1 ASP 567 HB2 -0.17 -0.03 0.19 -0.04 2.71 2.66 3hrzA1 ASP 567 HB3 -0.03 0.17 -0.05 -0.04 2.70 2.75 3hrzA1 LYS 568 H -0.32 0.09 0.10 -0.55 8.42 7.73 3hrzA1 LYS 568 HA -0.13 0.20 0.47 -0.75 4.32 4.10 3hrzA1 LYS 568 HB2 -0.91 -0.01 0.09 -0.04 1.87 0.99 3hrzA1 LYS 568 HB3 -0.28 0.08 0.06 -0.04 1.79 1.61 3hrzA1 LYS 568 HG2 -0.16 0.06 0.01 -0.04 1.46 1.34 3hrzA1 LYS 568 HG3 -0.24 -0.12 0.06 -0.04 1.46 1.11 3hrzA1 LYS 568 HD2 -0.14 0.04 0.01 -0.04 1.69 1.56 3hrzA1 LYS 568 HD3 -0.15 0.02 0.01 -0.04 1.68 1.53 3hrzA1 LYS 568 HE2 -0.63 0.00 -0.01 -0.04 2.99 2.31 3hrzA1 LYS 568 HE3 -0.13 0.03 -0.01 -0.04 2.99 2.84 3hrzA1 TYR 569 H -0.02 -0.01 -0.15 -0.55 8.29 7.55 3hrzA1 TYR 569 HA 0.11 0.26 0.51 -0.75 4.56 4.68 3hrzA1 TYR 569 HB2 0.15 -0.05 0.01 -0.04 3.06 3.13 3hrzA1 TYR 569 HB3 0.19 0.06 0.18 -0.04 2.98 3.37 3hrzA1 TYR 569 HD2 0.12 0.11 -0.10 -0.04 7.15 7.24 3hrzA1 TYR 569 HE2 -0.03 0.02 -0.08 -0.04 6.85 6.71 3hrzA1 LYS 570 H 0.07 0.07 -0.27 -0.55 8.42 7.73 3hrzA1 LYS 570 HA 0.13 0.01 0.31 -0.75 4.32 4.01 3hrzA1 LYS 570 HB2 -0.03 -0.07 0.03 -0.04 1.87 1.75 3hrzA1 LYS 570 HB3 -0.05 0.04 0.00 -0.04 1.79 1.75 3hrzA1 LYS 570 HG2 -0.02 0.40 -0.19 -0.04 1.46 1.61 3hrzA1 LYS 570 HG3 0.02 -0.07 0.04 -0.04 1.46 1.42 3hrzA1 LYS 570 HD2 -0.28 -0.06 0.01 -0.04 1.69 1.32 3hrzA1 LYS 570 HD3 -0.17 -0.02 -0.02 -0.04 1.68 1.44 3hrzA1 LYS 570 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 3hrzA1 LYS 570 HE3 -0.10 -0.06 0.01 -0.04 2.99 2.80 3hrzA1 ILE 571 H 0.09 0.06 0.19 -0.55 8.25 8.04 3hrzA1 ILE 571 HA 0.07 0.12 0.67 -0.75 4.18 4.28 3hrzA1 ILE 571 HB 0.09 0.13 0.15 -0.04 1.89 2.22 3hrzA1 ILE 571 HG12 -0.17 -0.05 -0.11 -0.04 1.49 1.12 3hrzA1 ILE 571 HG13 -0.04 0.03 0.04 -0.04 1.21 1.20 3hrzA1 ILE 571 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.76 3hrzA1 ILE 571 HD13 -0.08 0.00 -0.23 -0.04 0.88 0.54 3hrzA1 SER 572 H -0.09 0.28 0.21 -0.55 8.46 8.30 3hrzA1 SER 572 HA -0.10 0.15 0.51 -0.75 4.49 4.29 3hrzA1 SER 572 HB2 -0.05 -0.05 0.13 -0.04 3.95 3.93 3hrzA1 SER 572 HB3 -0.04 0.24 -0.25 -0.04 3.93 3.83 3hrzA1 GLN 573 H -0.12 0.23 0.14 -0.55 8.47 8.18 3hrzA1 GLN 573 HA -0.42 0.13 0.44 -0.75 4.36 3.75 3hrzA1 GLN 573 HB2 -0.11 0.02 0.10 -0.04 2.15 2.13 3hrzA1 GLN 573 HB3 -0.01 0.05 -0.00 -0.04 2.02 2.02 3hrzA1 GLN 573 HG2 0.14 -0.02 -0.23 -0.04 2.40 2.24 3hrzA1 GLN 573 HG3 -0.26 0.03 -0.13 -0.04 2.39 1.98 3hrzA1 GLN 573 HE21 -0.60 0.02 0.00 -0.04 6.97 6.35 3hrzA1 GLN 573 HE22 -1.22 0.09 -0.02 -0.04 7.69 6.50 3hrzA1 ALA 574 H -0.04 0.10 -0.09 -0.55 8.40 7.82 3hrzA1 ALA 574 HA 0.13 0.12 0.40 -0.75 4.34 4.24 3hrzA1 ALA 574 HB3 0.05 0.04 0.05 -0.04 1.41 1.51 3hrzA1 LYS 575 H -0.06 0.04 -0.35 -0.55 8.42 7.49 3hrzA1 LYS 575 HA 0.05 0.12 0.49 -0.75 4.32 4.22 3hrzA1 LYS 575 HB2 -0.03 -0.07 0.13 -0.04 1.87 1.86 3hrzA1 LYS 575 HB3 0.11 0.06 -0.01 -0.04 1.79 1.91 3hrzA1 LYS 575 HG2 0.09 0.06 0.04 -0.04 1.46 1.60 3hrzA1 LYS 575 HG3 0.04 -0.09 -0.01 -0.04 1.46 1.35 3hrzA1 LYS 575 HD2 0.07 0.05 -0.01 -0.04 1.69 1.75 3hrzA1 LYS 575 HD3 0.04 -0.08 0.03 -0.04 1.68 1.64 3hrzA1 LYS 575 HE2 0.16 0.07 -0.08 -0.04 2.99 3.10 3hrzA1 LYS 575 HE3 0.21 -0.08 0.01 -0.04 2.99 3.09 3hrzA1 ILE 576 H -0.34 0.26 -0.28 -0.55 8.25 7.34 3hrzA1 ILE 576 HA -0.65 0.06 0.43 -0.75 4.18 3.27 3hrzA1 ILE 576 HB -0.95 0.13 0.24 -0.04 1.89 1.27 3hrzA1 ILE 576 HG12 -1.96 -0.00 -0.03 -0.04 1.49 -0.54 3hrzA1 ILE 576 HG13 -0.71 0.16 0.07 -0.04 1.21 0.69 3hrzA1 ILE 576 HG23 -1.20 -0.00 -0.13 -0.04 0.93 -0.45 3hrzA1 ILE 576 HD13 -0.74 -0.03 -0.09 -0.04 0.88 -0.02 3hrzA1 TRP 577 H -0.37 0.55 0.02 -0.55 7.97 7.62 3hrzA1 TRP 577 HA -0.08 0.05 0.36 -0.75 4.62 4.19 3hrzA1 TRP 577 HB2 -0.04 0.01 0.14 -0.04 3.23 3.30 3hrzA1 TRP 577 HB3 -0.03 0.02 0.07 -0.04 3.23 3.24 3hrzA1 TRP 577 HD1 -0.06 -0.08 -0.15 -0.04 7.22 6.89 3hrzA1 TRP 577 HE1 -0.07 0.03 -0.29 -0.04 10.20 9.83 3hrzA1 TRP 577 HE3 -0.09 -0.01 -0.01 -0.04 7.59 7.44 3hrzA1 TRP 577 HZ2 -0.06 -0.07 0.10 -0.04 7.44 7.37 3hrzA1 TRP 577 HZ3 -0.07 0.06 -0.07 -0.04 7.13 7.01 3hrzA1 TRP 577 HH2 -0.05 -0.01 -0.03 -0.04 7.19 7.07 3hrzA1 ASP 578 H 0.12 0.56 -0.18 -0.55 8.40 8.35 3hrzA1 ASP 578 HA 0.12 0.01 0.38 -0.75 4.63 4.38 3hrzA1 ASP 578 HB2 0.09 -0.01 0.13 -0.04 2.71 2.88 3hrzA1 ASP 578 HB3 0.09 0.03 0.17 -0.04 2.70 2.95 3hrzA1 THR 579 H 0.12 0.55 -0.18 -0.55 8.28 8.22 3hrzA1 THR 579 HA 0.14 0.02 0.45 -0.75 4.39 4.24 3hrzA1 THR 579 HB 0.35 0.08 0.15 -0.04 4.32 4.86 3hrzA1 THR 579 HG23 0.23 -0.02 -0.05 -0.04 1.22 1.34 3hrzA1 ILE 580 H 0.04 0.49 -0.13 -0.55 8.25 8.10 3hrzA1 ILE 580 HA -0.51 0.03 0.46 -0.75 4.18 3.40 3hrzA1 ILE 580 HB 0.11 0.08 0.14 -0.04 1.89 2.18 3hrzA1 ILE 580 HG12 -0.08 0.28 0.14 -0.04 1.49 1.78 3hrzA1 ILE 580 HG13 0.06 -0.10 -0.06 -0.04 1.21 1.07 3hrzA1 ILE 580 HG23 -0.35 -0.01 -0.02 -0.04 0.93 0.51 3hrzA1 ILE 580 HD13 -0.72 -0.03 -0.01 -0.04 0.88 0.08 3hrzA1 GLU 581 H 0.09 0.62 -0.04 -0.55 8.60 8.72 3hrzA1 GLU 581 HA 0.07 -0.02 0.40 -0.75 4.29 3.98 3hrzA1 GLU 581 HB2 0.08 0.08 0.14 -0.04 2.09 2.36 3hrzA1 GLU 581 HB3 0.07 -0.02 0.01 -0.04 1.99 2.01 3hrzA1 GLU 581 HG2 0.14 0.12 0.06 -0.04 2.34 2.61 3hrzA1 GLU 581 HG3 0.12 -0.06 -0.03 -0.04 2.34 2.34 3hrzA1 LYS 582 H 0.06 0.53 -0.15 -0.55 8.42 8.30 3hrzA1 LYS 582 HA 0.03 0.02 0.43 -0.75 4.32 4.05 3hrzA1 LYS 582 HB2 0.08 0.11 0.09 -0.04 1.87 2.10 3hrzA1 LYS 582 HB3 0.05 -0.07 0.11 -0.04 1.79 1.85 3hrzA1 LYS 582 HG2 0.06 0.33 0.14 -0.04 1.46 1.95 3hrzA1 LYS 582 HG3 0.07 -0.11 0.01 -0.04 1.46 1.38 3hrzA1 LYS 582 HD2 0.03 -0.01 0.04 -0.04 1.69 1.72 3hrzA1 LYS 582 HD3 0.02 0.00 -0.01 -0.04 1.68 1.66 3hrzA1 LYS 582 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.94 3hrzA1 LYS 582 HE3 0.04 -0.03 -0.00 -0.04 2.99 2.95 3hrzA1 SER 583 H 0.05 0.33 -0.66 -0.55 8.46 7.63 3hrzA1 SER 583 HA 0.04 0.13 0.80 -0.75 4.49 4.70 3hrzA1 SER 583 HB2 0.27 0.06 0.05 -0.04 3.95 4.30 3hrzA1 SER 583 HB3 0.10 -0.10 0.09 -0.04 3.93 3.98 3hrzA1 ASP 584 H -0.00 0.41 -0.22 -0.55 8.40 8.04 3hrzA1 ASP 584 HA -0.09 -0.17 0.41 -0.75 4.63 4.02 3hrzA1 ASP 584 HB2 0.04 0.07 0.20 -0.04 2.71 2.98 3hrzA1 ASP 584 HB3 0.02 0.17 0.07 -0.04 2.70 2.92 3hrzA1 PHE 585 H -0.06 -0.04 0.21 -0.55 8.34 7.90 3hrzA1 PHE 585 HA 0.07 0.27 0.72 -0.75 4.62 4.93 3hrzA1 PHE 585 HB2 0.08 -0.05 0.18 -0.04 3.15 3.33 3hrzA1 PHE 585 HB3 0.06 -0.07 0.11 -0.04 3.06 3.13 3hrzA1 PHE 585 HD2 0.07 0.14 0.13 -0.04 7.28 7.58 3hrzA1 PHE 585 HE2 0.03 -0.04 -0.03 -0.04 7.38 7.31 3hrzA1 PHE 585 HZ -0.01 -0.09 -0.09 -0.04 7.32 7.08 3hrzA1 GLY 586 H 0.16 -0.06 -0.11 -0.55 8.43 7.88 3hrzA1 GLY 586 HA2 0.13 0.05 0.31 -0.51 4.01 4.00 3hrzA1 GLY 586 HA3 0.13 0.02 0.09 -0.51 4.01 3.74 3hrzA1 CYS 587 H 0.07 0.35 0.24 -0.55 8.50 8.62 3hrzA1 CYS 587 HA 0.02 0.25 0.71 -0.75 4.58 4.81 3hrzA1 CYS 587 HB2 0.06 -0.08 0.08 -0.04 2.97 2.99 3hrzA1 CYS 587 HB3 0.04 -0.05 0.10 -0.04 2.97 3.02 3hrzA1 THR 588 H 0.03 0.29 0.11 -0.55 8.28 8.17 3hrzA1 THR 588 HA -0.03 0.27 0.95 -0.75 4.39 4.83 3hrzA1 THR 588 HB 0.08 -0.09 0.11 -0.04 4.32 4.38 3hrzA1 THR 588 HG23 0.09 0.00 -0.16 -0.04 1.22 1.11 3hrzA1 ALA 589 H -0.01 0.16 0.03 -0.55 8.40 8.04 3hrzA1 ALA 589 HA -0.06 0.17 0.59 -0.75 4.34 4.29 3hrzA1 ALA 589 HB3 -0.04 0.11 -0.28 -0.04 1.41 1.16 3hrzA1 GLY 590 H 0.10 0.06 -0.33 -0.55 8.43 7.72 3hrzA1 GLY 590 HA2 0.11 -0.00 0.03 -0.51 4.01 3.63 3hrzA1 GLY 590 HA3 0.11 0.27 0.96 -0.51 4.01 4.85 3hrzA1 SER 591 H 0.10 0.24 0.30 -0.55 8.46 8.55 3hrzA1 SER 591 HA 0.09 -0.06 0.40 -0.75 4.49 4.16 3hrzA1 SER 591 HB2 0.18 0.06 0.05 -0.04 3.95 4.21 3hrzA1 SER 591 HB3 0.31 0.06 0.11 -0.04 3.93 4.37 3hrzA1 GLY 592 H 0.10 0.28 0.18 -0.55 8.43 8.44 3hrzA1 GLY 592 HA2 -0.48 0.11 0.31 -0.51 4.01 3.43 3hrzA1 GLY 592 HA3 -0.15 0.01 0.09 -0.51 4.01 3.45 3hrzA1 GLN 593 H -0.61 0.14 0.13 -0.55 8.47 7.58 3hrzA1 GLN 593 HA -0.57 0.19 0.38 -0.75 4.36 3.61 3hrzA1 GLN 593 HB2 -0.19 0.06 0.13 -0.04 2.15 2.11 3hrzA1 GLN 593 HB3 -0.20 -0.08 0.13 -0.04 2.02 1.83 3hrzA1 GLN 593 HG2 -0.03 0.00 0.04 -0.04 2.40 2.37 3hrzA1 GLN 593 HG3 -0.13 -0.04 -0.04 -0.04 2.39 2.14 3hrzA1 GLN 593 HE21 0.09 0.03 0.04 -0.04 6.97 7.09 3hrzA1 GLN 593 HE22 0.06 -0.02 0.04 -0.04 7.69 7.72 3hrzA1 ASN 594 H -0.25 0.11 -0.09 -0.55 8.53 7.75 3hrzA1 ASN 594 HA -1.03 0.28 0.47 -0.75 4.76 3.73 3hrzA1 ASN 594 HB2 -0.29 -0.03 0.26 -0.04 2.88 2.77 3hrzA1 ASN 594 HB3 -0.30 0.23 0.11 -0.04 2.79 2.79 3hrzA1 ASN 594 HD21 -0.08 0.03 -0.02 -0.04 7.03 6.92 3hrzA1 ASN 594 HD22 -0.12 0.11 -0.01 -0.04 7.74 7.68 3hrzA1 ASN 595 H -0.19 0.25 0.18 -0.55 8.53 8.23 3hrzA1 ASN 595 HA 0.22 0.10 0.33 -0.75 4.76 4.66 3hrzA1 ASN 595 HB2 0.15 0.02 -0.07 -0.04 2.88 2.94 3hrzA1 ASN 595 HB3 0.13 0.14 0.17 -0.04 2.79 3.18 3hrzA1 ASN 595 HD21 -0.04 -0.04 0.12 -0.04 7.03 7.03 3hrzA1 ASN 595 HD22 -0.01 0.38 0.24 -0.04 7.74 8.31 3hrzA1 LEU 596 H 0.00 0.10 -0.13 -0.55 8.37 7.79 3hrzA1 LEU 596 HA 0.17 0.13 0.33 -0.75 4.35 4.22 3hrzA1 LEU 596 HB2 -0.01 -0.04 0.03 -0.04 1.64 1.57 3hrzA1 LEU 596 HB3 0.01 0.05 -0.01 -0.04 1.64 1.65 3hrzA1 LEU 596 HG -0.02 -0.09 -0.01 -0.04 1.64 1.47 3hrzA1 LEU 596 HD13 -0.03 0.05 -0.01 -0.04 0.93 0.89 3hrzA1 LEU 596 HD23 -0.05 -0.00 -0.36 -0.04 0.89 0.44 3hrzA1 GLY 597 H -0.03 0.02 -0.26 -0.55 8.43 7.61 3hrzA1 GLY 597 HA2 -0.00 0.10 0.47 -0.51 4.01 4.07 3hrzA1 GLY 597 HA3 -0.09 -0.16 0.31 -0.51 4.01 3.57 3hrzA1 VAL 598 H 0.04 0.39 -0.40 -0.55 8.24 7.72 3hrzA1 VAL 598 HA -0.00 0.26 0.14 -0.75 4.13 3.78 3hrzA1 VAL 598 HB -0.12 0.14 -0.05 -0.04 2.12 2.06 3hrzA1 VAL 598 HG13 -0.18 -0.02 -0.40 -0.04 0.97 0.33 3hrzA1 VAL 598 HG23 0.12 0.05 -0.35 -0.04 0.95 0.73 3hrzA1 PHE 599 H 0.20 0.24 -0.24 -0.55 8.34 7.98 3hrzA1 PHE 599 HA 0.06 0.07 0.38 -0.75 4.62 4.38 3hrzA1 PHE 599 HB2 -0.00 0.00 0.08 -0.04 3.15 3.20 3hrzA1 PHE 599 HB3 0.02 0.08 -0.25 -0.04 3.06 2.87 3hrzA1 PHE 599 HD2 0.01 0.09 -0.13 -0.04 7.28 7.21 3hrzA1 PHE 599 HE2 -0.02 -0.04 -0.22 -0.04 7.38 7.07 3hrzA1 PHE 599 HZ -0.30 -0.02 -0.23 -0.04 7.32 6.73 3hrzA1 GLU 600 H 0.17 0.53 0.06 -0.55 8.60 8.81 3hrzA1 GLU 600 HA 0.10 0.19 0.45 -0.75 4.29 4.28 3hrzA1 GLU 600 HB2 0.06 -0.05 0.17 -0.04 2.09 2.23 3hrzA1 GLU 600 HB3 0.06 0.02 0.04 -0.04 1.99 2.07 3hrzA1 GLU 600 HG2 0.04 0.11 0.08 -0.04 2.34 2.54 3hrzA1 GLU 600 HG3 0.08 0.03 0.16 -0.04 2.34 2.57 3hrzA1 ASP 601 H 0.07 0.61 -0.19 -0.55 8.40 8.35 3hrzA1 ASP 601 HA 0.08 0.04 0.28 -0.75 4.63 4.27 3hrzA1 ASP 601 HB2 0.07 0.23 0.10 -0.04 2.71 3.07 3hrzA1 ASP 601 HB3 0.09 -0.11 0.04 -0.04 2.70 2.69 3hrzA1 ALA 602 H 0.08 0.32 -0.57 -0.55 8.40 7.69 3hrzA1 ALA 602 HA 0.11 0.09 0.75 -0.75 4.34 4.53 3hrzA1 ALA 602 HB3 0.07 -0.01 0.03 -0.04 1.41 1.46 3hrzA1 GLY 603 H 0.12 0.44 -0.25 -0.55 8.43 8.20 3hrzA1 GLY 603 HA2 0.13 0.16 0.18 -0.51 4.01 3.97 3hrzA1 GLY 603 HA3 0.19 -0.00 0.39 -0.51 4.01 4.08 3hrzA1 LEU 604 H 0.15 0.65 0.06 -0.55 8.37 8.68 3hrzA1 LEU 604 HA 0.11 0.18 0.99 -0.75 4.35 4.87 3hrzA1 LEU 604 HB2 0.34 -0.09 -0.07 -0.04 1.64 1.78 3hrzA1 LEU 604 HB3 0.25 0.06 -0.12 -0.04 1.64 1.78 3hrzA1 LEU 604 HG 0.17 0.02 -0.44 -0.04 1.64 1.35 3hrzA1 LEU 604 HD13 0.24 -0.03 -0.19 -0.04 0.93 0.91 3hrzA1 LEU 604 HD23 0.14 0.01 -0.26 -0.04 0.89 0.73 3hrzA1 ALA 605 H 0.04 0.81 0.09 -0.55 8.40 8.79 3hrzA1 ALA 605 HA 0.01 0.11 0.83 -0.75 4.34 4.53 3hrzA1 ALA 605 HB3 -0.02 0.01 -0.06 -0.04 1.41 1.30 3hrzA1 LEU 606 H -0.09 0.15 0.19 -0.55 8.37 8.07 3hrzA1 LEU 606 HA -0.20 0.37 1.04 -0.75 4.35 4.81 3hrzA1 LEU 606 HB2 -0.83 0.03 -0.18 -0.04 1.64 0.63 3hrzA1 LEU 606 HB3 -0.36 -0.14 0.03 -0.04 1.64 1.14 3hrzA1 LEU 606 HG -0.28 0.09 -0.33 -0.04 1.64 1.08 3hrzA1 LEU 606 HD13 -0.40 0.03 -0.09 -0.04 0.93 0.43 3hrzA1 LEU 606 HD23 -0.72 -0.04 -0.20 -0.04 0.89 -0.11 3hrzA1 THR 607 H -0.10 0.66 0.36 -0.55 8.28 8.65 3hrzA1 THR 607 HA -0.08 0.23 0.47 -0.75 4.39 4.25 3hrzA1 THR 607 HB -0.05 0.08 0.13 -0.04 4.32 4.44 3hrzA1 THR 607 HG23 -0.02 0.02 -0.14 -0.04 1.22 1.04 3hrzA1 THR 608 H -0.04 0.20 0.20 -0.55 8.28 8.09 3hrzA1 THR 608 HA 0.02 0.36 1.18 -0.75 4.39 5.19 3hrzA1 THR 608 HB 0.00 0.06 0.13 -0.04 4.32 4.47 3hrzA1 THR 608 HG23 -0.09 0.06 -0.21 -0.04 1.22 0.94 3hrzA1 SER 609 H 0.09 0.67 0.37 -0.55 8.46 9.04 3hrzA1 SER 609 HA 0.06 0.12 0.55 -0.75 4.49 4.47 3hrzA1 SER 609 HB2 0.16 0.07 0.20 -0.04 3.95 4.35 3hrzA1 SER 609 HB3 0.26 -0.00 0.21 -0.04 3.93 4.35 3hrzA1 THR 610 H 0.01 -0.02 -0.34 -0.55 8.28 7.38 3hrzA1 THR 610 HA 0.01 0.29 1.00 -0.75 4.39 4.93 3hrzA1 THR 610 HB -0.01 0.01 0.19 -0.04 4.32 4.47 3hrzA1 THR 610 HG23 0.00 0.02 0.05 -0.04 1.22 1.25 3hrzA1 ASN 611 H -0.00 0.55 -0.23 -0.55 8.53 8.30 3hrzA1 ASN 611 HA -0.02 0.07 0.32 -0.75 4.76 4.38 3hrzA1 ASN 611 HB2 -0.01 0.21 -0.14 -0.04 2.88 2.91 3hrzA1 ASN 611 HB3 -0.02 -0.06 0.26 -0.04 2.79 2.93 3hrzA1 ASN 611 HD21 -0.00 -0.00 0.01 -0.04 7.03 6.99 3hrzA1 ASN 611 HD22 -0.01 -0.03 0.05 -0.04 7.74 7.70 3hrzA1 LEU 612 H -0.04 -0.01 -0.23 -0.55 8.37 7.55 3hrzA1 LEU 612 HA -0.05 0.13 0.75 -0.75 4.35 4.42 3hrzA1 LEU 612 HB2 -0.05 0.07 0.00 -0.04 1.64 1.62 3hrzA1 LEU 612 HB3 -0.08 -0.06 0.08 -0.04 1.64 1.54 3hrzA1 LEU 612 HG -0.09 -0.01 -0.19 -0.04 1.64 1.31 3hrzA1 LEU 612 HD13 -0.05 0.00 0.03 -0.04 0.93 0.87 3hrzA1 LEU 612 HD23 -0.08 0.01 -0.03 -0.04 0.89 0.75 3hrzA1 ASN 613 H -0.05 0.25 0.07 -0.55 8.53 8.26 3hrzA1 ASN 613 HA -0.08 0.35 1.08 -0.75 4.76 5.35 3hrzA1 ASN 613 HB2 -0.04 -0.04 0.04 -0.04 2.88 2.81 3hrzA1 ASN 613 HB3 -0.05 0.16 0.08 -0.04 2.79 2.94 3hrzA1 ASN 613 HD21 -0.02 -0.03 -0.00 -0.04 7.03 6.93 3hrzA1 ASN 613 HD22 -0.03 0.02 -0.00 -0.04 7.74 7.68 3hrzA1 THR 614 H -0.08 0.41 0.32 -0.55 8.28 8.38 3hrzA1 THR 614 HA -0.02 -0.06 0.65 -0.75 4.39 4.21 3hrzA1 THR 614 HB 0.01 0.14 0.14 -0.04 4.32 4.57 3hrzA1 THR 614 HG23 0.00 0.02 0.08 -0.04 1.22 1.28 3hrzA1 LYS 615 H -0.00 0.00 0.16 -0.55 8.42 8.03 3hrzA1 LYS 615 HA -0.02 0.07 0.43 -0.75 4.32 4.05 3hrzA1 LYS 615 HB2 -0.01 -0.00 0.14 -0.04 1.87 1.96 3hrzA1 LYS 615 HB3 -0.01 -0.05 0.13 -0.04 1.79 1.82 3hrzA1 LYS 615 HG2 0.01 -0.11 0.07 -0.04 1.46 1.39 3hrzA1 LYS 615 HG3 0.01 0.22 -0.22 -0.04 1.46 1.44 3hrzA1 LYS 615 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 3hrzA1 LYS 615 HD3 0.00 -0.07 0.03 -0.04 1.68 1.61 3hrzA1 LYS 615 HE2 0.02 -0.07 0.00 -0.04 2.99 2.91 3hrzA1 LYS 615 HE3 0.02 0.08 -0.01 -0.04 2.99 3.04 3hrzA1 GLN 616 H -0.02 0.03 0.15 -0.55 8.47 8.08 3hrzA1 GLN 616 HA -0.01 0.11 0.47 -0.75 4.36 4.17 3hrzA1 GLN 616 HB2 -0.03 -0.09 0.10 -0.04 2.15 2.10 3hrzA1 GLN 616 HB3 -0.00 0.12 -0.09 -0.04 2.02 2.00 3hrzA1 GLN 616 HG2 -0.09 -0.05 0.06 -0.04 2.40 2.28 3hrzA1 GLN 616 HG3 -0.15 -0.02 0.00 -0.04 2.39 2.19 3hrzA1 GLN 616 HE21 -0.09 0.56 0.12 -0.04 6.97 7.52 3hrzA1 GLN 616 HE22 -0.10 -0.09 0.02 -0.04 7.69 7.48 3hrzA1 ARG 617 H 0.04 0.15 0.16 -0.55 8.46 8.26 3hrzA1 ARG 617 HA 0.04 0.06 0.75 -0.75 4.34 4.43 3hrzA1 ARG 617 HB2 0.02 0.02 0.07 -0.04 1.90 1.97 3hrzA1 ARG 617 HB3 0.02 0.01 0.04 -0.04 1.80 1.83 3hrzA1 ARG 617 HG2 0.03 -0.01 -0.20 -0.04 1.67 1.45 3hrzA1 ARG 617 HG3 0.04 -0.05 0.01 -0.04 1.67 1.63 3hrzA1 ARG 617 HD2 0.00 -0.05 -0.10 -0.04 3.22 3.03 3hrzA1 ARG 617 HD3 -0.05 -0.02 -0.20 -0.04 3.22 2.92 3hrzA1 SER 618 H 0.05 0.11 0.13 -0.55 8.46 8.20 3hrzA1 SER 618 HA 0.07 0.03 0.35 -0.75 4.49 4.18 3hrzA1 SER 618 HB2 0.05 -0.01 0.19 -0.04 3.95 4.13 3hrzA1 SER 618 HB3 0.05 -0.01 0.03 -0.04 3.93 3.95 3hrzA1 ALA 619 H 0.05 0.22 0.07 -0.55 8.40 8.20 3hrzA1 ALA 619 HA 0.02 0.20 0.80 -0.75 4.34 4.60 3hrzA1 ALA 619 HB3 0.05 0.02 0.01 -0.04 1.41 1.45 3hrzA1 ALA 620 H 0.03 0.13 0.11 -0.55 8.40 8.12 3hrzA1 ALA 620 HA 0.04 0.11 0.40 -0.75 4.34 4.13 3hrzA1 ALA 620 HB3 0.14 0.01 0.04 -0.04 1.41 1.56 3hrzA1 LYS 621 H 0.08 -0.09 -0.33 -0.55 8.42 7.53 3hrzA1 LYS 621 HA 0.12 0.21 0.52 -0.75 4.32 4.42 3hrzA1 LYS 621 HB2 0.06 -0.12 0.00 -0.04 1.87 1.78 3hrzA1 LYS 621 HB3 0.06 0.14 -0.09 -0.04 1.79 1.87 3hrzA1 LYS 621 HG2 0.08 0.11 -0.04 -0.04 1.46 1.57 3hrzA1 LYS 621 HG3 0.09 -0.12 -0.09 -0.04 1.46 1.30 3hrzA1 LYS 621 HD2 0.05 -0.07 -0.02 -0.04 1.69 1.62 3hrzA1 LYS 621 HD3 0.05 0.03 -0.03 -0.04 1.68 1.68 3hrzA1 LYS 621 HE2 0.06 0.05 -0.03 -0.04 2.99 3.02 3hrzA1 LYS 621 HE3 0.06 -0.06 -0.03 -0.04 2.99 2.92 3hrzA1 CYS 622 H 0.09 0.28 0.13 -0.55 8.50 8.45 3hrzA1 CYS 622 HA 0.07 0.02 0.53 -0.75 4.58 4.45 3hrzA1 CYS 622 HB2 0.05 0.03 0.11 -0.04 2.97 3.11 3hrzA1 CYS 622 HB3 0.04 -0.03 0.03 -0.04 2.97 2.98 3hrzA1 PRO 623 HA 0.04 -0.00 0.34 -0.51 4.44 4.30 3hrzA1 PRO 623 HB2 0.03 0.01 -0.03 -0.04 2.28 2.26 3hrzA1 PRO 623 HB3 0.03 -0.05 0.10 -0.04 2.02 2.06 3hrzA1 PRO 623 HG2 0.04 -0.00 0.09 -0.04 2.03 2.11 3hrzA1 PRO 623 HG3 0.04 0.01 0.11 -0.04 2.03 2.15 3hrzA1 PRO 623 HD2 0.05 0.10 0.21 -0.04 3.68 4.00 3hrzA1 PRO 623 HD3 0.05 0.23 0.26 -0.04 3.65 4.16 3hrzA1 GLN 624 H 0.03 0.06 0.06 -0.55 8.47 8.07 3hrzA1 GLN 624 HA 0.02 0.20 0.19 -0.75 4.36 4.02 3hrzA1 GLN 624 HB2 0.02 0.04 0.07 -0.04 2.15 2.24 3hrzA1 GLN 624 HB3 0.02 -0.03 0.11 -0.04 2.02 2.08 3hrzA1 GLN 624 HG2 0.02 0.03 0.04 -0.04 2.40 2.45 3hrzA1 GLN 624 HG3 0.02 -0.02 0.04 -0.04 2.39 2.39 3hrzA1 GLN 624 HE21 0.02 -0.02 0.00 -0.04 6.97 6.93 3hrzA1 GLN 624 HE22 0.02 0.00 0.01 -0.04 7.69 7.68