============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 96 rings ring int. center anis. iso. HIS 4 0.900 -5.689 -0.351 28.379 -99.200 -91.000 TRP 5 1.040 -5.136 5.911 25.815 -99.200 -91.000 TRP6 5 1.020 -4.252 6.708 23.770 -99.200 -91.000 TRP 6 1.040 -4.102 1.743 23.774 -99.200 -91.000 TRP6 6 1.020 -4.338 -0.416 22.831 -99.200 -91.000 HIS 7 0.900 -8.117 -1.687 23.121 -99.200 -91.000 TYR 12 0.840 -2.167 13.643 10.395 -99.200 -91.000 TYR 15 0.840 10.024 12.755 7.429 -99.200 -91.000 PHE 19 1.000 1.517 18.776 10.144 -99.200 -91.000 TYR 39 0.840 -5.867 19.216 8.678 -99.200 -91.000 TRP 49 1.040 5.320 7.609 14.406 -99.200 -91.000 TRP6 49 1.020 5.236 6.040 12.633 -99.200 -91.000 TYR 54 0.840 13.738 11.945 20.047 -99.200 -91.000 TYR 63 0.840 13.252 7.467 12.024 -99.200 -91.000 TYR 68 0.840 18.462 7.975 22.316 -99.200 -91.000 PHE 75 1.000 12.976 18.358 13.447 -99.200 -91.000 HIS 103 0.900 19.429 2.551 14.470 -99.200 -91.000 HIS 108 0.900 24.137 9.530 22.597 -99.200 -91.000 TRP 110 1.040 25.527 7.305 26.003 -99.200 -91.000 TRP6 110 1.020 23.386 6.417 25.530 -99.200 -91.000 PHE 111 1.000 30.678 5.412 17.350 -99.200 -91.000 HIS 117 0.900 38.657 9.074 26.228 -99.200 -91.000 TYR 125 0.840 26.896 2.808 27.574 -99.200 -91.000 TYR 126 0.840 27.607 3.160 20.576 -99.200 -91.000 TRP 128 1.040 33.117 -1.066 19.604 -99.200 -91.000 TRP6 128 1.020 33.907 0.569 18.085 -99.200 -91.000 PHE 139 1.000 19.379 3.150 5.540 -99.200 -91.000 TRP 144 1.040 30.444 -6.809 10.850 -99.200 -91.000 TRP6 144 1.020 30.310 -6.634 13.205 -99.200 -91.000 TYR 146 0.840 40.098 -1.028 10.690 -99.200 -91.000 TYR 153 0.840 36.636 -4.621 10.336 -99.200 -91.000 TYR 154 0.840 31.192 2.203 13.386 -99.200 -91.000 HIS 156 0.900 27.353 0.471 9.084 -99.200 -91.000 PHE 157 1.000 22.394 -5.770 11.617 -99.200 -91.000 PHE 158 1.000 18.483 0.340 10.117 -99.200 -91.000 TRP 167 1.040 19.182 -2.709 22.649 -99.200 -91.000 TRP6 167 1.020 17.401 -2.230 24.131 -99.200 -91.000 TYR 177 0.840 15.026 -0.643 29.827 -99.200 -91.000 PHE 182 1.000 13.841 14.279 29.417 -99.200 -91.000 TRP 183 1.040 11.881 11.933 25.518 -99.200 -91.000 TRP6 183 1.020 11.167 14.063 24.755 -99.200 -91.000 PHE 191 1.000 8.353 5.991 24.874 -99.200 -91.000 HIS 206 0.900 26.554 -14.674 9.887 -99.200 -91.000 HIS 215 0.900 8.891 -11.575 21.670 -99.200 -91.000 TYR 217 0.840 17.634 -7.972 25.586 -99.200 -91.000 PHE 226 1.000 6.197 0.011 27.331 -99.200 -91.000 HIS 229 0.900 3.933 5.644 33.590 -99.200 -91.000 TRP 238 1.040 10.317 -3.464 8.072 -99.200 -91.000 TRP6 238 1.020 9.625 -3.525 5.810 -99.200 -91.000 TYR 248 0.840 6.756 -8.381 18.626 -99.200 -91.000 HIS 254 0.900 1.707 -7.960 32.154 -99.200 -91.000 PHE 260 1.000 3.381 1.076 12.925 -99.200 -91.000 PHE 262 1.000 6.494 -2.430 8.020 -99.200 -91.000 HIS 264 0.900 0.227 -4.220 4.873 -99.200 -91.000 HIS 269 0.900 9.518 -6.878 -2.124 -99.200 -91.000 TRP 276 1.040 16.136 -0.253 -4.096 -99.200 -91.000 TRP6 276 1.020 15.363 1.955 -3.751 -99.200 -91.000 TYR 278 0.840 8.339 -0.137 -9.963 -99.200 -91.000 PHE 291 1.000 -4.990 -5.637 4.393 -99.200 -91.000 TRP 294 1.040 -0.883 -10.384 9.290 -99.200 -91.000 TRP6 294 1.020 0.511 -10.158 11.185 -99.200 -91.000 TRP 304 1.040 -5.483 -3.141 18.692 -99.200 -91.000 TRP6 304 1.020 -7.824 -3.478 18.718 -99.200 -91.000 PHE 308 1.000 1.717 -0.220 8.090 -99.200 -91.000 TRP 309 1.040 -4.485 1.905 3.000 -99.200 -91.000 TRP6 309 1.020 -4.627 -0.272 2.086 -99.200 -91.000 HIS 312 0.900 9.168 7.087 8.725 -99.200 -91.000 TRP 321 1.040 -0.334 -1.728 -3.526 -99.200 -91.000 TRP6 321 1.020 -0.112 -2.192 -1.216 -99.200 -91.000 TYR 327 0.840 -12.342 5.905 -12.285 -99.200 -91.000 HIS 340 0.900 -8.836 4.557 8.575 -99.200 -91.000 TYR 347 0.840 -0.658 3.461 13.979 -99.200 -91.000 TYR 349 0.840 3.704 9.929 5.870 -99.200 -91.000 TYR 359 0.840 8.772 16.445 -6.853 -99.200 -91.000 PHE 361 1.000 11.692 13.102 -5.445 -99.200 -91.000 TYR 375 0.840 18.355 1.311 -6.494 -99.200 -91.000 PHE 380 1.000 26.018 5.526 -13.744 -99.200 -91.000 TRP 407 1.040 -0.044 22.610 5.545 -99.200 -91.000 TRP6 407 1.020 -1.465 21.513 7.089 -99.200 -91.000 PHE 415 1.000 7.078 22.769 4.413 -99.200 -91.000 TRP 422 1.040 12.516 19.034 3.770 -99.200 -91.000 TRP6 422 1.020 13.469 16.873 3.809 -99.200 -91.000 TYR 429 0.840 1.388 24.390 -5.267 -99.200 -91.000 PHE 445 1.000 -10.694 16.819 6.870 -99.200 -91.000 TYR 446 0.840 -15.200 17.496 4.999 -99.200 -91.000 TYR 448 0.840 -8.189 8.694 4.942 -99.200 -91.000 TRP 460 1.040 -20.071 -1.269 14.178 -99.200 -91.000 TRP6 460 1.020 -18.804 -1.683 12.221 -99.200 -91.000 PHE 466 1.000 -11.689 -9.295 7.589 -99.200 -91.000 PHE 476 1.000 -9.823 -6.959 1.173 -99.200 -91.000 TYR 478 0.840 -13.765 -5.935 5.467 -99.200 -91.000 TYR 487 0.840 -22.340 -2.832 11.536 -99.200 -91.000 HIS 523 0.900 -27.500 -8.756 -8.524 -99.200 -91.000 TRP 528 1.040 -10.425 2.823 -8.464 -99.200 -91.000 TRP6 528 1.020 -8.851 1.737 -7.076 -99.200 -91.000 PHE 531 1.000 -21.416 -1.035 -1.273 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zidA1 MET 1 HA -0.06 -0.11 0.23 -0.75 4.52 3.83 2zidA1 MET 1 HB2 -0.03 -0.09 0.08 -0.04 2.15 2.06 2zidA1 MET 1 HB3 -0.12 0.02 0.03 -0.04 2.03 1.91 2zidA1 MET 1 HG2 -0.34 0.17 -0.46 -0.04 2.63 1.95 2zidA1 MET 1 HG3 -0.09 -0.06 0.03 -0.04 2.56 2.41 2zidA1 MET 1 HE3 -0.64 0.02 -0.04 -0.04 2.10 1.40 2zidA1 GLN 2 H -0.09 0.05 0.09 -0.55 8.47 7.98 2zidA1 GLN 2 HA -0.18 0.02 0.51 -0.75 4.36 3.95 2zidA1 GLN 2 HB2 -0.09 -0.02 0.10 -0.04 2.15 2.10 2zidA1 GLN 2 HB3 -0.08 -0.03 0.15 -0.04 2.02 2.02 2zidA1 GLN 2 HG2 -0.58 0.05 -0.40 -0.04 2.40 1.43 2zidA1 GLN 2 HG3 -0.25 -0.00 -0.01 -0.04 2.39 2.09 2zidA1 GLN 2 HE21 0.06 0.00 -0.02 -0.04 6.97 6.97 2zidA1 GLN 2 HE22 -0.09 -0.01 -0.02 -0.04 7.69 7.54 2zidA1 LYS 3 H -0.29 0.10 0.23 -0.55 8.42 7.90 2zidA1 LYS 3 HA -0.71 0.14 0.72 -0.75 4.32 3.72 2zidA1 LYS 3 HB2 -0.24 -0.07 0.08 -0.04 1.87 1.61 2zidA1 LYS 3 HB3 -0.32 0.05 0.02 -0.04 1.79 1.50 2zidA1 LYS 3 HG2 -0.25 0.10 0.09 -0.04 1.46 1.37 2zidA1 LYS 3 HG3 -0.20 -0.05 0.02 -0.04 1.46 1.20 2zidA1 LYS 3 HD2 -0.48 -0.00 -0.02 -0.04 1.69 1.16 2zidA1 LYS 3 HD3 -0.62 0.03 -0.23 -0.04 1.68 0.83 2zidA1 LYS 3 HE2 -0.20 0.01 -0.06 -0.04 2.99 2.70 2zidA1 LYS 3 HE3 -0.18 0.12 -0.00 -0.04 2.99 2.89 2zidA1 HIS 4 H 0.03 0.18 0.19 -0.55 8.41 8.26 2zidA1 HIS 4 HA -0.23 0.22 0.84 -0.75 4.63 4.70 2zidA1 HIS 4 HB2 -1.98 -0.00 0.02 -0.04 3.26 1.26 2zidA1 HIS 4 HB3 -0.90 -0.07 0.06 -0.04 3.20 2.24 2zidA1 HIS 4 HD2 -0.21 0.08 -0.10 -0.04 6.97 6.69 2zidA1 HIS 4 HE1 0.07 0.02 -0.04 -0.04 7.75 7.76 2zidA1 TRP 5 H 0.16 0.20 0.13 -0.55 7.97 7.92 2zidA1 TRP 5 HA -0.08 0.12 0.35 -0.75 4.62 4.25 2zidA1 TRP 5 HB2 0.01 0.08 0.06 -0.04 3.23 3.34 2zidA1 TRP 5 HB3 0.00 0.02 0.15 -0.04 3.23 3.36 2zidA1 TRP 5 HD1 0.12 -0.00 0.11 -0.04 7.22 7.40 2zidA1 TRP 5 HE1 0.22 0.47 0.11 -0.04 10.20 10.95 2zidA1 TRP 5 HE3 0.08 0.04 -0.34 -0.04 7.59 7.33 2zidA1 TRP 5 HZ2 0.04 0.07 0.09 -0.04 7.44 7.61 2zidA1 TRP 5 HZ3 0.07 -0.01 -0.19 -0.04 7.13 6.96 2zidA1 TRP 5 HH2 0.01 -0.09 -0.11 -0.04 7.19 6.97 2zidA1 TRP 6 H -1.77 0.07 -0.27 -0.55 7.97 5.45 2zidA1 TRP 6 HA -0.61 0.11 0.41 -0.75 4.62 3.78 2zidA1 TRP 6 HB2 -0.82 0.03 0.00 -0.04 3.23 2.40 2zidA1 TRP 6 HB3 -2.43 -0.01 -0.02 -0.04 3.23 0.72 2zidA1 TRP 6 HD1 -1.63 0.03 -0.17 -0.04 7.22 5.41 2zidA1 TRP 6 HE1 -0.64 0.10 -0.12 -0.04 10.20 9.50 2zidA1 TRP 6 HE3 -0.77 0.03 -0.39 -0.04 7.59 6.42 2zidA1 TRP 6 HZ2 -0.43 0.04 -0.00 -0.04 7.44 7.02 2zidA1 TRP 6 HZ3 -2.03 0.05 -0.08 -0.04 7.13 5.03 2zidA1 TRP 6 HH2 -0.52 0.12 0.04 -0.04 7.19 6.78 2zidA1 HIS 7 H -0.81 0.46 -0.40 -0.55 8.41 7.10 2zidA1 HIS 7 HA -0.45 0.08 0.42 -0.75 4.63 3.93 2zidA1 HIS 7 HB2 -0.59 0.13 0.14 -0.04 3.26 2.90 2zidA1 HIS 7 HB3 -0.45 0.05 0.06 -0.04 3.20 2.81 2zidA1 HIS 7 HD2 -2.71 0.07 0.04 -0.04 6.97 4.33 2zidA1 HIS 7 HE1 -0.72 0.10 0.06 -0.04 7.75 7.15 2zidA1 LYS 8 H -0.06 0.25 -0.31 -0.55 8.42 7.74 2zidA1 LYS 8 HA 0.03 0.27 0.82 -0.75 4.32 4.68 2zidA1 LYS 8 HB2 0.03 -0.02 0.06 -0.04 1.87 1.89 2zidA1 LYS 8 HB3 0.01 0.05 0.17 -0.04 1.79 1.98 2zidA1 LYS 8 HG2 -0.03 0.11 -0.07 -0.04 1.46 1.43 2zidA1 LYS 8 HG3 -0.05 -0.14 -0.16 -0.04 1.46 1.08 2zidA1 LYS 8 HD2 -0.00 -0.08 0.02 -0.04 1.69 1.58 2zidA1 LYS 8 HD3 -0.01 0.27 0.05 -0.04 1.68 1.95 2zidA1 LYS 8 HE2 -0.05 -0.08 -0.06 -0.04 2.99 2.75 2zidA1 LYS 8 HE3 -0.02 -0.05 -0.06 -0.04 2.99 2.82 2zidA1 ALA 9 H 0.04 0.24 -0.33 -0.55 8.40 7.80 2zidA1 ALA 9 HA 0.11 0.17 0.75 -0.75 4.34 4.63 2zidA1 ALA 9 HB3 0.19 -0.01 0.01 -0.04 1.41 1.56 2zidA1 THR 10 H 0.09 0.13 0.27 -0.55 8.28 8.22 2zidA1 THR 10 HA -0.03 0.30 0.87 -0.75 4.39 4.78 2zidA1 THR 10 HB 0.09 -0.07 0.09 -0.04 4.32 4.40 2zidA1 THR 10 HG23 0.16 -0.02 -0.15 -0.04 1.22 1.17 2zidA1 VAL 11 H -0.24 0.71 0.26 -0.55 8.24 8.42 2zidA1 VAL 11 HA 0.06 0.22 0.95 -0.75 4.13 4.61 2zidA1 VAL 11 HB -0.79 -0.01 -0.01 -0.04 2.12 1.26 2zidA1 VAL 11 HG13 0.27 -0.04 -0.33 -0.04 0.97 0.83 2zidA1 VAL 11 HG23 -0.23 0.02 -0.24 -0.04 0.95 0.46 2zidA1 TYR 12 H 0.23 0.65 0.38 -0.55 8.29 9.00 2zidA1 TYR 12 HA 0.10 0.23 0.98 -0.75 4.56 5.12 2zidA1 TYR 12 HB2 0.04 0.06 0.01 -0.04 3.06 3.13 2zidA1 TYR 12 HB3 0.03 -0.01 0.16 -0.04 2.98 3.12 2zidA1 TYR 12 HD2 -0.03 -0.01 -0.23 -0.04 7.15 6.84 2zidA1 TYR 12 HE2 0.05 -0.06 -0.11 -0.04 6.85 6.69 2zidA1 GLN 13 H -0.18 0.73 0.34 -0.55 8.47 8.81 2zidA1 GLN 13 HA -0.04 0.25 1.00 -0.75 4.36 4.81 2zidA1 GLN 13 HB2 0.03 0.01 -0.01 -0.04 2.15 2.14 2zidA1 GLN 13 HB3 -0.02 -0.12 0.14 -0.04 2.02 1.97 2zidA1 GLN 13 HG2 -0.63 0.06 -0.25 -0.04 2.40 1.53 2zidA1 GLN 13 HG3 -1.99 0.06 -0.02 -0.04 2.39 0.39 2zidA1 GLN 13 HE21 -0.22 -0.25 -0.01 -0.04 6.97 6.46 2zidA1 GLN 13 HE22 -0.89 0.10 -0.10 -0.04 7.69 6.76 2zidA1 ILE 14 H -0.21 0.68 0.32 -0.55 8.25 8.49 2zidA1 ILE 14 HA -0.19 0.13 0.93 -0.75 4.18 4.30 2zidA1 ILE 14 HB -0.21 0.03 0.05 -0.04 1.89 1.72 2zidA1 ILE 14 HG12 -0.62 -0.00 -0.09 -0.04 1.49 0.74 2zidA1 ILE 14 HG13 0.04 0.03 -0.33 -0.04 1.21 0.91 2zidA1 ILE 14 HG23 -0.28 -0.02 -0.31 -0.04 0.93 0.27 2zidA1 ILE 14 HD13 -0.62 0.01 -0.11 -0.04 0.88 0.12 2zidA1 TYR 15 H 0.05 0.26 0.02 -0.55 8.29 8.07 2zidA1 TYR 15 HA -0.11 0.14 0.75 -0.75 4.56 4.59 2zidA1 TYR 15 HB2 0.10 0.04 0.03 -0.04 3.06 3.19 2zidA1 TYR 15 HB3 0.11 0.03 0.15 -0.04 2.98 3.22 2zidA1 TYR 15 HD2 0.15 -0.01 -0.01 -0.04 7.15 7.25 2zidA1 TYR 15 HE2 0.44 0.01 -0.03 -0.04 6.85 7.23 2zidA1 PRO 16 HA -0.06 0.00 0.24 -0.51 4.44 4.11 2zidA1 PRO 16 HB2 -0.96 0.03 -0.12 -0.04 2.28 1.19 2zidA1 PRO 16 HB3 -0.57 0.03 -0.03 -0.04 2.02 1.41 2zidA1 PRO 16 HG2 -0.55 -0.06 -0.02 -0.04 2.03 1.35 2zidA1 PRO 16 HG3 -0.67 0.36 -0.17 -0.04 2.03 1.50 2zidA1 PRO 16 HD2 -0.41 0.04 0.23 -0.04 3.68 3.50 2zidA1 PRO 16 HD3 -0.32 0.22 0.09 -0.04 3.65 3.59 2zidA1 LYS 17 H -0.29 0.15 -0.23 -0.55 8.42 7.50 2zidA1 LYS 17 HA 0.09 0.17 0.39 -0.75 4.32 4.21 2zidA1 LYS 17 HB2 -0.35 0.05 -0.01 -0.04 1.87 1.52 2zidA1 LYS 17 HB3 -1.06 0.02 0.08 -0.04 1.79 0.79 2zidA1 LYS 17 HG2 -0.26 0.03 -0.03 -0.04 1.46 1.16 2zidA1 LYS 17 HG3 -0.08 0.00 -0.02 -0.04 1.46 1.32 2zidA1 LYS 17 HD2 -0.36 -0.07 -0.05 -0.04 1.69 1.18 2zidA1 LYS 17 HD3 -0.68 0.03 -0.03 -0.04 1.68 0.96 2zidA1 LYS 17 HE2 -2.19 0.04 -0.00 -0.04 2.99 0.79 2zidA1 LYS 17 HE3 -0.72 -0.01 -0.01 -0.04 2.99 2.21 2zidA1 SER 18 H 0.31 0.55 -0.32 -0.55 8.46 8.46 2zidA1 SER 18 HA 0.39 0.16 0.93 -0.75 4.49 5.22 2zidA1 SER 18 HB2 0.43 0.00 -0.05 -0.04 3.95 4.29 2zidA1 SER 18 HB3 0.16 0.06 -0.25 -0.04 3.93 3.85 2zidA1 PHE 19 H 0.50 0.22 -0.13 -0.55 8.34 8.37 2zidA1 PHE 19 HA 0.31 0.15 0.76 -0.75 4.62 5.08 2zidA1 PHE 19 HB2 0.17 -0.05 -0.10 -0.04 3.15 3.14 2zidA1 PHE 19 HB3 0.21 -0.05 0.08 -0.04 3.06 3.26 2zidA1 PHE 19 HD2 0.19 -0.03 -0.12 -0.04 7.28 7.28 2zidA1 PHE 19 HE2 0.32 0.03 -0.03 -0.04 7.38 7.65 2zidA1 PHE 19 HZ 0.51 0.04 -0.06 -0.04 7.32 7.76 2zidA1 MET 20 H 0.44 0.11 0.07 -0.55 8.47 8.54 2zidA1 MET 20 HA 0.17 0.23 0.66 -0.75 4.52 4.82 2zidA1 MET 20 HB2 -0.26 0.12 -0.29 -0.04 2.15 1.69 2zidA1 MET 20 HB3 0.05 -0.20 -0.17 -0.04 2.03 1.67 2zidA1 MET 20 HG2 -0.37 0.08 -0.06 -0.04 2.63 2.24 2zidA1 MET 20 HG3 -0.20 -0.11 -0.32 -0.04 2.56 1.89 2zidA1 MET 20 HE3 -0.25 0.02 -0.04 -0.04 2.10 1.79 2zidA1 ASP 21 H -0.65 0.76 0.23 -0.55 8.40 8.20 2zidA1 ASP 21 HA -0.17 0.06 0.83 -0.75 4.63 4.60 2zidA1 ASP 21 HB2 -0.64 0.01 -0.41 -0.04 2.71 1.62 2zidA1 ASP 21 HB3 -0.72 0.27 0.19 -0.04 2.70 2.40 2zidA1 THR 22 H -0.09 0.13 0.19 -0.55 8.28 7.96 2zidA1 THR 22 HA -0.12 0.33 1.00 -0.75 4.39 4.86 2zidA1 THR 22 HB -0.07 0.07 0.09 -0.04 4.32 4.37 2zidA1 THR 22 HG23 -0.09 0.03 -0.30 -0.04 1.22 0.82 2zidA1 ASN 23 H -0.09 -0.01 0.04 -0.55 8.53 7.93 2zidA1 ASN 23 HA -0.05 0.33 0.92 -0.75 4.76 5.21 2zidA1 ASN 23 HB2 -0.04 0.07 0.16 -0.04 2.88 3.04 2zidA1 ASN 23 HB3 -0.04 0.03 -0.11 -0.04 2.79 2.63 2zidA1 ASN 23 HD21 -0.04 0.07 -0.01 -0.04 7.03 7.00 2zidA1 ASN 23 HD22 -0.03 0.04 0.01 -0.04 7.74 7.71 2zidA1 GLY 24 H -0.09 0.09 -0.10 -0.55 8.43 7.78 2zidA1 GLY 24 HA2 -0.06 -0.18 0.30 -0.51 4.01 3.57 2zidA1 GLY 24 HA3 -0.04 0.19 0.26 -0.51 4.01 3.91 2zidA1 ASP 25 H -0.05 0.02 -0.17 -0.55 8.40 7.65 2zidA1 ASP 25 HA -0.00 0.27 0.85 -0.75 4.63 4.99 2zidA1 ASP 25 HB2 -0.02 0.04 0.15 -0.04 2.71 2.84 2zidA1 ASP 25 HB3 -0.03 0.08 0.01 -0.04 2.70 2.72 2zidA1 GLY 26 H -0.01 -0.12 -0.19 -0.55 8.43 7.56 2zidA1 GLY 26 HA2 0.13 -0.02 0.27 -0.51 4.01 3.88 2zidA1 GLY 26 HA3 0.16 0.28 0.52 -0.51 4.01 4.45 2zidA1 ILE 27 H 0.02 -0.01 -0.23 -0.55 8.25 7.47 2zidA1 ILE 27 HA 0.29 0.27 0.99 -0.75 4.18 4.98 2zidA1 ILE 27 HB -0.08 -0.05 -0.01 -0.04 1.89 1.71 2zidA1 ILE 27 HG12 -0.14 0.04 -0.04 -0.04 1.49 1.31 2zidA1 ILE 27 HG13 0.09 -0.00 -0.55 -0.04 1.21 0.70 2zidA1 ILE 27 HG23 -0.29 0.08 -0.04 -0.04 0.93 0.65 2zidA1 ILE 27 HD13 -0.12 -0.01 -0.04 -0.04 0.88 0.67 2zidA1 GLY 28 H 0.38 0.67 0.14 -0.55 8.43 9.07 2zidA1 GLY 28 HA2 0.06 -0.03 -0.13 -0.51 4.01 3.40 2zidA1 GLY 28 HA3 0.34 0.04 0.17 -0.51 4.01 4.05 2zidA1 ASP 29 H 0.10 0.54 0.42 -0.55 8.40 8.91 2zidA1 ASP 29 HA 0.26 0.17 0.79 -0.75 4.63 5.10 2zidA1 ASP 29 HB2 0.06 0.02 0.20 -0.04 2.71 2.96 2zidA1 ASP 29 HB3 0.05 0.32 0.05 -0.04 2.70 3.07 2zidA1 LEU 30 H 0.09 0.64 0.35 -0.55 8.37 8.91 2zidA1 LEU 30 HA -0.01 0.07 0.47 -0.75 4.35 4.12 2zidA1 LEU 30 HB2 0.03 0.02 0.20 -0.04 1.64 1.84 2zidA1 LEU 30 HB3 -0.00 0.06 -0.07 -0.04 1.64 1.58 2zidA1 LEU 30 HG -0.01 0.02 0.07 -0.04 1.64 1.68 2zidA1 LEU 30 HD13 0.02 -0.02 -0.16 -0.04 0.93 0.73 2zidA1 LEU 30 HD23 -0.13 0.01 -0.02 -0.04 0.89 0.71 2zidA1 LYS 31 H 0.02 0.16 -0.00 -0.55 8.42 8.04 2zidA1 LYS 31 HA -0.00 0.09 0.40 -0.75 4.32 4.06 2zidA1 LYS 31 HB2 -0.01 -0.05 0.05 -0.04 1.87 1.82 2zidA1 LYS 31 HB3 -0.02 0.09 -0.01 -0.04 1.79 1.80 2zidA1 LYS 31 HG2 -0.01 0.05 0.05 -0.04 1.46 1.51 2zidA1 LYS 31 HG3 0.00 -0.08 0.10 -0.04 1.46 1.45 2zidA1 LYS 31 HD2 -0.02 -0.00 -0.00 -0.04 1.69 1.63 2zidA1 LYS 31 HD3 -0.02 0.07 -0.00 -0.04 1.68 1.68 2zidA1 LYS 31 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 2zidA1 LYS 31 HE3 -0.00 -0.08 0.03 -0.04 2.99 2.89 2zidA1 GLY 32 H 0.02 0.08 -0.39 -0.55 8.43 7.60 2zidA1 GLY 32 HA2 -0.06 0.06 0.29 -0.51 4.01 3.79 2zidA1 GLY 32 HA3 0.02 0.24 0.23 -0.51 4.01 3.99 2zidA1 ILE 33 H 0.10 0.32 -0.13 -0.55 8.25 8.00 2zidA1 ILE 33 HA 0.45 0.03 0.36 -0.75 4.18 4.27 2zidA1 ILE 33 HB 0.00 0.12 0.20 -0.04 1.89 2.17 2zidA1 ILE 33 HG12 -0.03 -0.05 -0.03 -0.04 1.49 1.34 2zidA1 ILE 33 HG13 0.12 0.14 0.07 -0.04 1.21 1.50 2zidA1 ILE 33 HG23 -0.13 0.00 -0.17 -0.04 0.93 0.59 2zidA1 ILE 33 HD13 -0.14 -0.03 -0.07 -0.04 0.88 0.60 2zidA1 THR 34 H 0.03 0.53 -0.00 -0.55 8.28 8.29 2zidA1 THR 34 HA 0.01 0.05 0.33 -0.75 4.39 4.03 2zidA1 THR 34 HB -0.00 0.05 0.12 -0.04 4.32 4.44 2zidA1 THR 34 HG23 -0.01 -0.00 -0.12 -0.04 1.22 1.05 2zidA1 SER 35 H -0.01 0.42 -0.46 -0.55 8.46 7.87 2zidA1 SER 35 HA -0.04 0.02 0.38 -0.75 4.49 4.10 2zidA1 SER 35 HB2 -0.11 -0.07 0.10 -0.04 3.95 3.84 2zidA1 SER 35 HB3 -0.07 0.05 0.09 -0.04 3.93 3.96 2zidA1 LYS 36 H 0.05 0.60 -0.50 -0.55 8.42 8.01 2zidA1 LYS 36 HA -0.06 0.14 0.93 -0.75 4.32 4.57 2zidA1 LYS 36 HB2 0.37 0.12 0.08 -0.04 1.87 2.40 2zidA1 LYS 36 HB3 0.16 -0.13 0.16 -0.04 1.79 1.94 2zidA1 LYS 36 HG2 -0.41 0.13 -0.16 -0.04 1.46 0.98 2zidA1 LYS 36 HG3 -1.16 -0.04 -0.06 -0.04 1.46 0.16 2zidA1 LYS 36 HD2 -0.97 -0.08 0.01 -0.04 1.69 0.62 2zidA1 LYS 36 HD3 -0.45 0.13 -0.08 -0.04 1.68 1.23 2zidA1 LYS 36 HE2 -0.83 0.01 -0.08 -0.04 2.99 2.05 2zidA1 LYS 36 HE3 -2.49 0.00 -0.04 -0.04 2.99 0.42 2zidA1 LEU 37 H 0.04 0.47 -0.15 -0.55 8.37 8.19 2zidA1 LEU 37 HA 0.06 0.03 0.38 -0.75 4.35 4.07 2zidA1 LEU 37 HB2 0.02 0.07 0.06 -0.04 1.64 1.74 2zidA1 LEU 37 HB3 0.01 0.09 -0.05 -0.04 1.64 1.65 2zidA1 LEU 37 HG 0.03 0.02 0.04 -0.04 1.64 1.68 2zidA1 LEU 37 HD13 -0.00 0.03 -0.19 -0.04 0.93 0.73 2zidA1 LEU 37 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 2zidA1 ASP 38 H 0.05 0.15 -0.26 -0.55 8.40 7.79 2zidA1 ASP 38 HA 0.04 0.16 0.41 -0.75 4.63 4.48 2zidA1 ASP 38 HB2 0.04 -0.02 0.04 -0.04 2.71 2.73 2zidA1 ASP 38 HB3 0.06 0.03 -0.06 -0.04 2.70 2.68 2zidA1 TYR 39 H 0.20 0.14 -0.32 -0.55 8.29 7.76 2zidA1 TYR 39 HA 0.09 0.06 0.39 -0.75 4.56 4.35 2zidA1 TYR 39 HB2 0.10 -0.03 0.09 -0.04 3.06 3.19 2zidA1 TYR 39 HB3 0.15 0.28 0.19 -0.04 2.98 3.56 2zidA1 TYR 39 HD2 0.24 0.04 -0.03 -0.04 7.15 7.36 2zidA1 TYR 39 HE2 0.01 -0.03 -0.06 -0.04 6.85 6.73 2zidA1 LEU 40 H 0.12 0.41 -0.09 -0.55 8.37 8.26 2zidA1 LEU 40 HA -0.37 -0.04 0.36 -0.75 4.35 3.55 2zidA1 LEU 40 HB2 -0.04 0.14 0.05 -0.04 1.64 1.74 2zidA1 LEU 40 HB3 -0.20 0.00 -0.02 -0.04 1.64 1.39 2zidA1 LEU 40 HG 0.21 0.13 0.02 -0.04 1.64 1.96 2zidA1 LEU 40 HD13 -0.12 -0.02 -0.12 -0.04 0.93 0.64 2zidA1 LEU 40 HD23 -0.69 -0.03 -0.07 -0.04 0.89 0.06 2zidA1 GLN 41 H -0.00 0.38 -0.42 -0.55 8.47 7.89 2zidA1 GLN 41 HA -0.01 0.17 0.43 -0.75 4.36 4.20 2zidA1 GLN 41 HB2 0.01 0.05 0.12 -0.04 2.15 2.29 2zidA1 GLN 41 HB3 0.02 0.02 0.14 -0.04 2.02 2.17 2zidA1 GLN 41 HG2 0.02 -0.04 -0.10 -0.04 2.40 2.24 2zidA1 GLN 41 HG3 0.01 0.21 0.09 -0.04 2.39 2.66 2zidA1 GLN 41 HE21 0.01 -0.07 0.02 -0.04 6.97 6.89 2zidA1 GLN 41 HE22 0.01 0.09 0.01 -0.04 7.69 7.75 2zidA1 LYS 42 H 0.02 0.41 -0.15 -0.55 8.42 8.14 2zidA1 LYS 42 HA 0.08 0.03 0.40 -0.75 4.32 4.07 2zidA1 LYS 42 HB2 0.10 0.00 0.14 -0.04 1.87 2.08 2zidA1 LYS 42 HB3 0.14 0.05 0.13 -0.04 1.79 2.07 2zidA1 LYS 42 HG2 0.26 0.03 -0.09 -0.04 1.46 1.62 2zidA1 LYS 42 HG3 0.15 -0.03 0.03 -0.04 1.46 1.58 2zidA1 LYS 42 HD2 0.12 -0.05 -0.01 -0.04 1.69 1.71 2zidA1 LYS 42 HD3 0.14 -0.03 -0.06 -0.04 1.68 1.70 2zidA1 LYS 42 HE2 0.14 -0.02 -0.01 -0.04 2.99 3.05 2zidA1 LYS 42 HE3 0.15 -0.02 -0.01 -0.04 2.99 3.06 2zidA1 LEU 43 H -0.09 0.40 -0.15 -0.55 8.37 7.98 2zidA1 LEU 43 HA -0.28 -0.05 0.34 -0.75 4.35 3.62 2zidA1 LEU 43 HB2 -0.32 0.00 0.11 -0.04 1.64 1.39 2zidA1 LEU 43 HB3 -0.16 -0.00 0.01 -0.04 1.64 1.44 2zidA1 LEU 43 HG -0.30 -0.08 -0.03 -0.04 1.64 1.19 2zidA1 LEU 43 HD13 -0.04 -0.04 -0.08 -0.04 0.93 0.73 2zidA1 LEU 43 HD23 -0.35 0.01 -0.07 -0.04 0.89 0.45 2zidA1 GLY 44 H -0.05 0.32 -0.39 -0.55 8.43 7.77 2zidA1 GLY 44 HA2 0.01 0.16 0.25 -0.51 4.01 3.92 2zidA1 GLY 44 HA3 0.00 0.12 0.71 -0.51 4.01 4.33 2zidA1 VAL 45 H -0.03 0.07 -0.01 -0.55 8.24 7.72 2zidA1 VAL 45 HA 0.07 0.08 0.53 -0.75 4.13 4.05 2zidA1 VAL 45 HB 0.10 0.04 0.13 -0.04 2.12 2.35 2zidA1 VAL 45 HG13 0.13 -0.03 -0.14 -0.04 0.97 0.89 2zidA1 VAL 45 HG23 -0.05 0.01 -0.06 -0.04 0.95 0.81 2zidA1 MET 46 H 0.11 0.23 0.38 -0.55 8.47 8.63 2zidA1 MET 46 HA 0.07 0.38 0.89 -0.75 4.52 5.11 2zidA1 MET 46 HB2 0.24 -0.14 0.16 -0.04 2.15 2.37 2zidA1 MET 46 HB3 0.26 -0.06 0.14 -0.04 2.03 2.33 2zidA1 MET 46 HG2 0.09 0.10 0.06 -0.04 2.63 2.84 2zidA1 MET 46 HG3 0.10 0.12 0.03 -0.04 2.56 2.77 2zidA1 MET 46 HE3 0.37 -0.03 -0.02 -0.04 2.10 2.38 2zidA1 ALA 47 H 0.12 0.27 0.15 -0.55 8.40 8.40 2zidA1 ALA 47 HA 0.08 0.23 0.69 -0.75 4.34 4.59 2zidA1 ALA 47 HB3 0.25 -0.00 -0.16 -0.04 1.41 1.46 2zidA1 ILE 48 H 0.08 0.62 0.29 -0.55 8.25 8.69 2zidA1 ILE 48 HA 0.18 0.28 1.16 -0.75 4.18 5.05 2zidA1 ILE 48 HB 0.02 -0.04 0.09 -0.04 1.89 1.93 2zidA1 ILE 48 HG12 0.05 0.02 -0.11 -0.04 1.49 1.41 2zidA1 ILE 48 HG13 0.03 0.02 -0.40 -0.04 1.21 0.82 2zidA1 ILE 48 HG23 0.02 -0.02 -0.29 -0.04 0.93 0.60 2zidA1 ILE 48 HD13 -0.05 -0.01 -0.15 -0.04 0.88 0.63 2zidA1 TRP 49 H 0.33 0.50 0.09 -0.55 7.97 8.35 2zidA1 TRP 49 HA 0.05 0.19 0.70 -0.75 4.62 4.80 2zidA1 TRP 49 HB2 0.21 0.03 -0.09 -0.04 3.23 3.34 2zidA1 TRP 49 HB3 0.19 -0.03 0.00 -0.04 3.23 3.34 2zidA1 TRP 49 HD1 0.02 0.24 -0.50 -0.04 7.22 6.95 2zidA1 TRP 49 HE1 0.08 -0.04 -0.24 -0.04 10.20 9.96 2zidA1 TRP 49 HE3 0.25 0.07 -0.15 -0.04 7.59 7.72 2zidA1 TRP 49 HZ2 0.20 -0.04 -0.11 -0.04 7.44 7.44 2zidA1 TRP 49 HZ3 -0.50 0.05 -0.13 -0.04 7.13 6.51 2zidA1 TRP 49 HH2 -0.02 -0.06 -0.11 -0.04 7.19 6.96 2zidA1 LEU 50 H 0.23 0.73 0.25 -0.55 8.37 9.04 2zidA1 LEU 50 HA -0.14 0.08 0.84 -0.75 4.35 4.38 2zidA1 LEU 50 HB2 -0.08 0.00 -0.01 -0.04 1.64 1.51 2zidA1 LEU 50 HB3 -0.07 -0.01 0.14 -0.04 1.64 1.66 2zidA1 LEU 50 HG -0.28 0.21 -0.19 -0.04 1.64 1.34 2zidA1 LEU 50 HD13 -0.25 -0.02 -0.02 -0.04 0.93 0.60 2zidA1 LEU 50 HD23 -0.23 -0.03 -0.05 -0.04 0.89 0.54 2zidA1 SER 51 H -0.28 0.54 0.32 -0.55 8.46 8.50 2zidA1 SER 51 HA 0.07 0.01 0.47 -0.75 4.49 4.29 2zidA1 SER 51 HB2 -0.23 0.02 0.29 -0.04 3.95 3.98 2zidA1 SER 51 HB3 -0.16 0.03 0.11 -0.04 3.93 3.87 2zidA1 PRO 52 HA -0.28 -0.05 0.48 -0.51 4.44 4.08 2zidA1 PRO 52 HB2 -0.30 -0.07 0.05 -0.04 2.28 1.93 2zidA1 PRO 52 HB3 -0.00 0.11 0.09 -0.04 2.02 2.18 2zidA1 PRO 52 HG2 -1.45 -0.02 -0.15 -0.04 2.03 0.37 2zidA1 PRO 52 HG3 -0.23 0.07 0.08 -0.04 2.03 1.91 2zidA1 PRO 52 HD2 -0.54 0.11 0.14 -0.04 3.68 3.35 2zidA1 PRO 52 HD3 -0.15 0.10 0.23 -0.04 3.65 3.79 2zidA1 VAL 53 H -0.85 0.11 0.22 -0.55 8.24 7.17 2zidA1 VAL 53 HA -0.65 0.19 0.83 -0.75 4.13 3.75 2zidA1 VAL 53 HB -0.41 -0.10 0.15 -0.04 2.12 1.72 2zidA1 VAL 53 HG13 -0.84 0.08 -0.12 -0.04 0.97 0.05 2zidA1 VAL 53 HG23 -0.51 0.00 -0.08 -0.04 0.95 0.32 2zidA1 TYR 54 H -0.22 0.03 0.10 -0.55 8.29 7.65 2zidA1 TYR 54 HA 0.11 0.24 0.71 -0.75 4.56 4.86 2zidA1 TYR 54 HB2 -0.02 -0.05 0.00 -0.04 3.06 2.95 2zidA1 TYR 54 HB3 0.06 0.24 0.24 -0.04 2.98 3.48 2zidA1 TYR 54 HD2 0.12 0.06 0.08 -0.04 7.15 7.38 2zidA1 TYR 54 HE2 -0.44 0.11 0.12 -0.04 6.85 6.60 2zidA1 ASP 55 H 0.16 0.60 0.21 -0.55 8.40 8.82 2zidA1 ASP 55 HA 0.03 -0.07 0.32 -0.75 4.63 4.16 2zidA1 ASP 55 HB2 0.02 0.08 -0.07 -0.04 2.71 2.70 2zidA1 ASP 55 HB3 -0.03 -0.11 0.12 -0.04 2.70 2.64 2zidA1 SER 56 H -0.02 0.22 0.25 -0.55 8.46 8.36 2zidA1 SER 56 HA -0.02 0.05 0.71 -0.75 4.49 4.48 2zidA1 SER 56 HB2 0.03 0.12 -0.13 -0.04 3.95 3.93 2zidA1 SER 56 HB3 0.04 0.11 -0.06 -0.04 3.93 3.98 2zidA1 PRO 57 HA -0.02 0.17 0.50 -0.51 4.44 4.58 2zidA1 PRO 57 HB2 0.01 -0.11 0.04 -0.04 2.28 2.17 2zidA1 PRO 57 HB3 -0.00 0.13 0.11 -0.04 2.02 2.22 2zidA1 PRO 57 HG2 -0.00 -0.00 0.05 -0.04 2.03 2.04 2zidA1 PRO 57 HG3 -0.01 0.11 0.03 -0.04 2.03 2.11 2zidA1 PRO 57 HD2 0.01 0.16 0.25 -0.04 3.68 4.06 2zidA1 PRO 57 HD3 -0.02 0.09 0.17 -0.04 3.65 3.85 2zidA1 MET 58 H 0.01 0.06 -0.30 -0.55 8.47 7.69 2zidA1 MET 58 HA 0.03 -0.28 0.26 -0.75 4.52 3.78 2zidA1 MET 58 HB2 -0.03 0.38 0.19 -0.04 2.15 2.65 2zidA1 MET 58 HB3 -0.03 -0.02 0.19 -0.04 2.03 2.12 2zidA1 MET 58 HG2 -0.08 0.20 -0.42 -0.04 2.63 2.29 2zidA1 MET 58 HG3 -0.16 0.07 -0.09 -0.04 2.56 2.34 2zidA1 MET 58 HE3 -0.27 0.04 -0.09 -0.04 2.10 1.74 2zidA1 ASP 59 H 0.05 0.09 -0.15 -0.55 8.40 7.83 2zidA1 ASP 59 HA 0.06 0.22 0.40 -0.75 4.63 4.54 2zidA1 ASP 59 HB2 0.04 0.06 0.04 -0.04 2.71 2.81 2zidA1 ASP 59 HB3 0.08 -0.06 -0.03 -0.04 2.70 2.65 2zidA1 ASP 60 H 0.12 -0.09 -0.39 -0.55 8.40 7.50 2zidA1 ASP 60 HA 0.16 0.22 0.67 -0.75 4.63 4.92 2zidA1 ASP 60 HB2 0.26 0.03 -0.22 -0.04 2.71 2.74 2zidA1 ASP 60 HB3 0.25 -0.10 -0.16 -0.04 2.70 2.65 2zidA1 ASN 61 H 0.12 0.46 -0.47 -0.55 8.53 8.09 2zidA1 ASN 61 HA 0.05 0.05 0.30 -0.75 4.76 4.41 2zidA1 ASN 61 HB2 0.32 0.04 -0.23 -0.04 2.88 2.97 2zidA1 ASN 61 HB3 0.11 0.05 0.12 -0.04 2.79 3.02 2zidA1 ASN 61 HD21 0.28 0.09 -0.14 -0.04 7.03 7.22 2zidA1 ASN 61 HD22 0.26 -0.10 -0.22 -0.04 7.74 7.63 2zidA1 GLY 62 H 0.08 -0.13 -0.18 -0.55 8.43 7.66 2zidA1 GLY 62 HA2 0.04 0.06 0.20 -0.51 4.01 3.80 2zidA1 GLY 62 HA3 -0.05 0.37 0.73 -0.51 4.01 4.55 2zidA1 TYR 63 H 0.30 0.48 -0.42 -0.55 8.29 8.11 2zidA1 TYR 63 HA 0.13 0.17 0.58 -0.75 4.56 4.69 2zidA1 TYR 63 HB2 0.16 0.09 0.01 -0.04 3.06 3.27 2zidA1 TYR 63 HB3 0.15 -0.03 0.09 -0.04 2.98 3.15 2zidA1 TYR 63 HD2 0.17 0.09 -0.02 -0.04 7.15 7.35 2zidA1 TYR 63 HE2 0.21 0.01 -0.03 -0.04 6.85 6.99 2zidA1 ASP 64 H 0.13 -0.06 -0.79 -0.55 8.40 7.13 2zidA1 ASP 64 HA 0.16 0.27 0.51 -0.75 4.63 4.83 2zidA1 ASP 64 HB2 0.07 0.17 0.03 -0.04 2.71 2.93 2zidA1 ASP 64 HB3 0.14 0.07 -0.18 -0.04 2.70 2.68 2zidA1 ILE 65 H 0.00 0.31 -0.12 -0.55 8.25 7.89 2zidA1 ILE 65 HA -0.06 0.21 0.72 -0.75 4.18 4.30 2zidA1 ILE 65 HB -0.44 0.08 0.15 -0.04 1.89 1.64 2zidA1 ILE 65 HG12 0.02 0.02 -0.03 -0.04 1.49 1.45 2zidA1 ILE 65 HG13 -0.03 -0.04 -0.11 -0.04 1.21 0.99 2zidA1 ILE 65 HG23 -0.55 0.01 -0.26 -0.04 0.93 0.09 2zidA1 ILE 65 HD13 -0.20 0.04 0.10 -0.04 0.88 0.78 2zidA1 ALA 66 H -0.09 0.78 0.33 -0.55 8.40 8.88 2zidA1 ALA 66 HA -0.10 0.05 0.70 -0.75 4.34 4.24 2zidA1 ALA 66 HB3 -0.09 0.03 -0.15 -0.04 1.41 1.17 2zidA1 ASN 67 H -0.21 0.28 -0.03 -0.55 8.53 8.02 2zidA1 ASN 67 HA -0.49 0.07 0.56 -0.75 4.76 4.14 2zidA1 ASN 67 HB2 -0.22 0.13 -0.17 -0.04 2.88 2.58 2zidA1 ASN 67 HB3 -0.08 -0.05 0.12 -0.04 2.79 2.73 2zidA1 ASN 67 HD21 -0.12 0.06 -0.02 -0.04 7.03 6.91 2zidA1 ASN 67 HD22 -0.14 0.03 -0.00 -0.04 7.74 7.60 2zidA1 TYR 68 H -0.08 0.20 0.09 -0.55 8.29 7.96 2zidA1 TYR 68 HA -0.12 0.08 0.49 -0.75 4.56 4.26 2zidA1 TYR 68 HB2 -0.01 0.01 0.09 -0.04 3.06 3.11 2zidA1 TYR 68 HB3 0.10 0.08 0.08 -0.04 2.98 3.20 2zidA1 TYR 68 HD2 -0.30 -0.01 0.05 -0.04 7.15 6.85 2zidA1 TYR 68 HE2 -0.14 0.06 0.03 -0.04 6.85 6.76 2zidA1 GLU 69 H 0.04 -0.01 -0.33 -0.55 8.60 7.76 2zidA1 GLU 69 HA 0.24 0.30 0.94 -0.75 4.29 5.00 2zidA1 GLU 69 HB2 -0.28 -0.04 0.06 -0.04 2.09 1.78 2zidA1 GLU 69 HB3 -0.82 0.05 0.18 -0.04 1.99 1.36 2zidA1 GLU 69 HG2 -1.19 0.12 -0.05 -0.04 2.34 1.17 2zidA1 GLU 69 HG3 -0.11 -0.15 -0.33 -0.04 2.34 1.71 2zidA1 ALA 70 H 0.25 0.37 -0.15 -0.55 8.40 8.33 2zidA1 ALA 70 HA 0.12 0.13 0.73 -0.75 4.34 4.57 2zidA1 ALA 70 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 2zidA1 ILE 71 H 0.13 0.08 0.10 -0.55 8.25 8.01 2zidA1 ILE 71 HA 0.15 0.23 0.65 -0.75 4.18 4.46 2zidA1 ILE 71 HB 0.10 -0.10 -0.14 -0.04 1.89 1.70 2zidA1 ILE 71 HG12 0.19 -0.08 -0.15 -0.04 1.49 1.41 2zidA1 ILE 71 HG13 0.13 0.03 -0.49 -0.04 1.21 0.83 2zidA1 ILE 71 HG23 0.12 0.10 -0.30 -0.04 0.93 0.81 2zidA1 ILE 71 HD13 0.22 0.04 -0.19 -0.04 0.88 0.91 2zidA1 ALA 72 H 0.18 0.62 0.05 -0.55 8.40 8.71 2zidA1 ALA 72 HA 0.01 -0.03 0.44 -0.75 4.34 4.00 2zidA1 ALA 72 HB3 -0.02 0.09 -0.06 -0.04 1.41 1.37 2zidA1 ASP 73 H -0.05 0.12 0.21 -0.55 8.40 8.13 2zidA1 ASP 73 HA -0.03 0.21 0.43 -0.75 4.63 4.48 2zidA1 ASP 73 HB2 -0.08 -0.06 0.15 -0.04 2.71 2.69 2zidA1 ASP 73 HB3 -0.06 0.05 -0.01 -0.04 2.70 2.64 2zidA1 ILE 74 H -0.24 0.03 -0.25 -0.55 8.25 7.24 2zidA1 ILE 74 HA -0.18 0.09 0.36 -0.75 4.18 3.69 2zidA1 ILE 74 HB -0.32 -0.02 0.06 -0.04 1.89 1.57 2zidA1 ILE 74 HG12 -0.35 0.01 -0.02 -0.04 1.49 1.08 2zidA1 ILE 74 HG13 -0.33 0.08 -0.03 -0.04 1.21 0.89 2zidA1 ILE 74 HG23 -1.09 -0.01 -0.16 -0.04 0.93 -0.36 2zidA1 ILE 74 HD13 -0.14 0.00 0.03 -0.04 0.88 0.73 2zidA1 PHE 75 H -0.21 0.41 -0.33 -0.55 8.34 7.65 2zidA1 PHE 75 HA -0.07 0.18 0.82 -0.75 4.62 4.79 2zidA1 PHE 75 HB2 -0.07 0.13 0.05 -0.04 3.15 3.21 2zidA1 PHE 75 HB3 -0.08 -0.14 0.10 -0.04 3.06 2.90 2zidA1 PHE 75 HD2 -0.11 0.10 -0.02 -0.04 7.28 7.21 2zidA1 PHE 75 HE2 -0.19 -0.01 -0.19 -0.04 7.38 6.94 2zidA1 PHE 75 HZ -0.28 -0.01 -0.07 -0.04 7.32 6.92 2zidA1 GLY 76 H 0.02 0.47 -0.14 -0.55 8.43 8.24 2zidA1 GLY 76 HA2 0.01 0.08 0.29 -0.51 4.01 3.88 2zidA1 GLY 76 HA3 0.04 0.01 0.96 -0.51 4.01 4.52 2zidA1 ASN 77 H 0.04 0.10 0.20 -0.55 8.53 8.33 2zidA1 ASN 77 HA 0.05 0.27 0.74 -0.75 4.76 5.07 2zidA1 ASN 77 HB2 0.03 -0.06 0.21 -0.04 2.88 3.02 2zidA1 ASN 77 HB3 0.02 0.19 -0.07 -0.04 2.79 2.89 2zidA1 ASN 77 HD21 0.01 0.06 0.00 -0.04 7.03 7.06 2zidA1 ASN 77 HD22 0.01 0.11 0.00 -0.04 7.74 7.82 2zidA1 MET 78 H 0.06 0.25 0.20 -0.55 8.47 8.43 2zidA1 MET 78 HA 0.11 0.10 0.41 -0.75 4.52 4.38 2zidA1 MET 78 HB2 0.08 0.01 0.18 -0.04 2.15 2.38 2zidA1 MET 78 HB3 0.04 0.04 0.10 -0.04 2.03 2.17 2zidA1 MET 78 HG2 0.05 0.10 0.03 -0.04 2.63 2.76 2zidA1 MET 78 HG3 0.02 0.02 -0.03 -0.04 2.56 2.53 2zidA1 MET 78 HE3 0.17 -0.00 -0.11 -0.04 2.10 2.12 2zidA1 ALA 79 H 0.03 0.07 -0.18 -0.55 8.40 7.77 2zidA1 ALA 79 HA 0.01 0.15 0.43 -0.75 4.34 4.18 2zidA1 ALA 79 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 2zidA1 ASP 80 H 0.03 0.06 -0.23 -0.55 8.40 7.72 2zidA1 ASP 80 HA 0.01 0.10 0.42 -0.75 4.63 4.42 2zidA1 ASP 80 HB2 0.03 0.11 0.19 -0.04 2.71 3.01 2zidA1 ASP 80 HB3 0.02 -0.03 0.04 -0.04 2.70 2.69 2zidA1 MET 81 H 0.06 0.30 -0.18 -0.55 8.47 8.10 2zidA1 MET 81 HA 0.03 0.03 0.41 -0.75 4.52 4.23 2zidA1 MET 81 HB2 0.13 -0.06 0.04 -0.04 2.15 2.22 2zidA1 MET 81 HB3 0.15 0.13 0.15 -0.04 2.03 2.42 2zidA1 MET 81 HG2 0.52 -0.00 -0.06 -0.04 2.63 3.04 2zidA1 MET 81 HG3 0.25 0.07 -0.17 -0.04 2.56 2.67 2zidA1 MET 81 HE3 -0.00 0.01 -0.02 -0.04 2.10 2.04 2zidA1 ASP 82 H 0.04 0.56 -0.06 -0.55 8.40 8.40 2zidA1 ASP 82 HA 0.03 0.09 0.44 -0.75 4.63 4.44 2zidA1 ASP 82 HB2 0.01 0.05 0.19 -0.04 2.71 2.92 2zidA1 ASP 82 HB3 -0.00 0.02 0.05 -0.04 2.70 2.72 2zidA1 ASN 83 H 0.01 0.48 -0.15 -0.55 8.53 8.32 2zidA1 ASN 83 HA -0.00 0.04 0.43 -0.75 4.76 4.48 2zidA1 ASN 83 HB2 0.00 0.04 0.17 -0.04 2.88 3.05 2zidA1 ASN 83 HB3 -0.00 -0.02 0.00 -0.04 2.79 2.73 2zidA1 ASN 83 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.92 2zidA1 ASN 83 HD22 0.00 -0.08 -0.05 -0.04 7.74 7.57 2zidA1 LEU 84 H 0.01 0.45 -0.23 -0.55 8.37 8.04 2zidA1 LEU 84 HA -0.01 -0.01 0.40 -0.75 4.35 3.98 2zidA1 LEU 84 HB2 -0.01 -0.05 0.11 -0.04 1.64 1.64 2zidA1 LEU 84 HB3 -0.01 0.15 0.18 -0.04 1.64 1.92 2zidA1 LEU 84 HG -0.03 0.06 -0.30 -0.04 1.64 1.33 2zidA1 LEU 84 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.79 2zidA1 LEU 84 HD23 -0.07 -0.02 -0.04 -0.04 0.89 0.72 2zidA1 LEU 85 H 0.01 0.46 -0.13 -0.55 8.37 8.16 2zidA1 LEU 85 HA -0.02 -0.01 0.41 -0.75 4.35 3.98 2zidA1 LEU 85 HB2 0.01 0.12 0.26 -0.04 1.64 1.99 2zidA1 LEU 85 HB3 -0.00 0.09 0.04 -0.04 1.64 1.73 2zidA1 LEU 85 HG 0.05 -0.00 0.06 -0.04 1.64 1.70 2zidA1 LEU 85 HD13 0.11 0.01 -0.06 -0.04 0.93 0.95 2zidA1 LEU 85 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.80 2zidA1 THR 86 H -0.01 0.59 -0.02 -0.55 8.28 8.30 2zidA1 THR 86 HA -0.02 0.06 0.47 -0.75 4.39 4.14 2zidA1 THR 86 HB -0.01 -0.00 0.17 -0.04 4.32 4.44 2zidA1 THR 86 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.07 2zidA1 GLN 87 H -0.01 0.78 0.02 -0.55 8.47 8.72 2zidA1 GLN 87 HA -0.01 0.01 0.42 -0.75 4.36 4.02 2zidA1 GLN 87 HB2 -0.01 0.04 0.13 -0.04 2.15 2.27 2zidA1 GLN 87 HB3 -0.01 -0.03 0.03 -0.04 2.02 1.97 2zidA1 GLN 87 HG2 -0.01 0.12 0.11 -0.04 2.40 2.59 2zidA1 GLN 87 HG3 -0.01 -0.09 -0.01 -0.04 2.39 2.24 2zidA1 GLN 87 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.91 2zidA1 GLN 87 HE22 -0.01 0.01 0.00 -0.04 7.69 7.66 2zidA1 ALA 88 H -0.02 0.58 -0.24 -0.55 8.40 8.18 2zidA1 ALA 88 HA -0.02 -0.02 0.43 -0.75 4.34 3.98 2zidA1 ALA 88 HB3 -0.03 -0.00 0.04 -0.04 1.41 1.38 2zidA1 LYS 89 H -0.04 0.57 0.01 -0.55 8.42 8.41 2zidA1 LYS 89 HA -0.07 0.04 0.36 -0.75 4.32 3.91 2zidA1 LYS 89 HB2 -0.05 0.08 0.19 -0.04 1.87 2.04 2zidA1 LYS 89 HB3 -0.04 0.06 0.22 -0.04 1.79 1.99 2zidA1 LYS 89 HG2 -0.05 -0.03 -0.19 -0.04 1.46 1.15 2zidA1 LYS 89 HG3 -0.08 -0.02 0.03 -0.04 1.46 1.35 2zidA1 LYS 89 HD2 -0.05 0.04 0.02 -0.04 1.69 1.66 2zidA1 LYS 89 HD3 -0.04 -0.04 0.00 -0.04 1.68 1.57 2zidA1 LYS 89 HE2 -0.06 0.01 -0.00 -0.04 2.99 2.90 2zidA1 LYS 89 HE3 -0.04 -0.03 -0.00 -0.04 2.99 2.88 2zidA1 MET 90 H -0.03 0.54 -0.19 -0.55 8.47 8.25 2zidA1 MET 90 HA -0.02 -0.01 0.38 -0.75 4.52 4.11 2zidA1 MET 90 HB2 -0.01 0.14 0.08 -0.04 2.15 2.32 2zidA1 MET 90 HB3 -0.01 -0.08 0.07 -0.04 2.03 1.97 2zidA1 MET 90 HG2 -0.02 -0.07 0.05 -0.04 2.63 2.56 2zidA1 MET 90 HG3 -0.02 0.25 0.10 -0.04 2.56 2.85 2zidA1 MET 90 HE3 -0.01 -0.01 0.00 -0.04 2.10 2.04 2zidA1 ARG 91 H -0.02 0.41 -0.71 -0.55 8.46 7.59 2zidA1 ARG 91 HA -0.01 0.12 0.84 -0.75 4.34 4.54 2zidA1 ARG 91 HB2 -0.01 0.08 0.10 -0.04 1.90 2.03 2zidA1 ARG 91 HB3 -0.00 -0.04 0.14 -0.04 1.80 1.86 2zidA1 ARG 91 HG2 0.00 -0.04 -0.08 -0.04 1.67 1.51 2zidA1 ARG 91 HG3 -0.01 0.03 -0.19 -0.04 1.67 1.47 2zidA1 ARG 91 HD2 0.00 0.04 -0.11 -0.04 3.22 3.11 2zidA1 ARG 91 HD3 0.01 -0.01 -0.27 -0.04 3.22 2.91 2zidA1 GLY 92 H -0.03 0.57 -0.20 -0.55 8.43 8.22 2zidA1 GLY 92 HA2 -0.06 -0.02 0.32 -0.51 4.01 3.75 2zidA1 GLY 92 HA3 -0.02 0.03 0.43 -0.51 4.01 3.93 2zidA1 ILE 93 H -0.04 0.53 -0.19 -0.55 8.25 8.00 2zidA1 ILE 93 HA -0.03 0.35 0.84 -0.75 4.18 4.59 2zidA1 ILE 93 HB -0.02 -0.09 -0.05 -0.04 1.89 1.69 2zidA1 ILE 93 HG12 -0.00 0.28 -0.23 -0.04 1.49 1.50 2zidA1 ILE 93 HG13 -0.01 0.18 -0.42 -0.04 1.21 0.92 2zidA1 ILE 93 HG23 -0.00 -0.06 -0.43 -0.04 0.93 0.39 2zidA1 ILE 93 HD13 -0.02 -0.07 -0.20 -0.04 0.88 0.55 2zidA1 LYS 94 H -0.07 0.68 0.29 -0.55 8.42 8.77 2zidA1 LYS 94 HA -0.12 0.17 0.71 -0.75 4.32 4.32 2zidA1 LYS 94 HB2 -0.18 -0.01 0.10 -0.04 1.87 1.74 2zidA1 LYS 94 HB3 -0.19 -0.12 0.06 -0.04 1.79 1.49 2zidA1 LYS 94 HG2 -0.37 0.04 -0.06 -0.04 1.46 1.03 2zidA1 LYS 94 HG3 -0.48 0.14 -0.05 -0.04 1.46 1.03 2zidA1 LYS 94 HD2 -2.13 -0.04 0.01 -0.04 1.69 -0.50 2zidA1 LYS 94 HD3 -0.72 -0.01 0.05 -0.04 1.68 0.95 2zidA1 LYS 94 HE2 -1.30 0.05 -0.01 -0.04 2.99 1.68 2zidA1 LYS 94 HE3 -2.16 -0.01 0.03 -0.04 2.99 0.80 2zidA1 ILE 95 H -0.07 0.23 0.21 -0.55 8.25 8.08 2zidA1 ILE 95 HA -0.00 0.20 1.02 -0.75 4.18 4.64 2zidA1 ILE 95 HB -0.04 -0.02 0.16 -0.04 1.89 1.94 2zidA1 ILE 95 HG12 -0.04 0.10 -0.08 -0.04 1.49 1.44 2zidA1 ILE 95 HG13 -0.03 -0.04 -0.12 -0.04 1.21 0.98 2zidA1 ILE 95 HG23 -0.06 -0.02 -0.19 -0.04 0.93 0.62 2zidA1 ILE 95 HD13 -0.03 0.03 -0.20 -0.04 0.88 0.63 2zidA1 ILE 96 H 0.06 0.77 0.27 -0.55 8.25 8.80 2zidA1 ILE 96 HA -0.09 0.18 0.74 -0.75 4.18 4.25 2zidA1 ILE 96 HB 0.15 -0.04 -0.05 -0.04 1.89 1.90 2zidA1 ILE 96 HG12 0.04 0.06 -0.40 -0.04 1.49 1.14 2zidA1 ILE 96 HG13 0.10 -0.05 -0.40 -0.04 1.21 0.82 2zidA1 ILE 96 HG23 -0.08 -0.01 -0.51 -0.04 0.93 0.29 2zidA1 ILE 96 HD13 0.12 0.00 -0.30 -0.04 0.88 0.66 2zidA1 MET 97 H -0.20 0.45 0.27 -0.55 8.47 8.44 2zidA1 MET 97 HA -0.06 0.15 0.69 -0.75 4.52 4.54 2zidA1 MET 97 HB2 -0.12 0.03 0.09 -0.04 2.15 2.10 2zidA1 MET 97 HB3 -0.16 -0.01 0.03 -0.04 2.03 1.85 2zidA1 MET 97 HG2 -0.22 0.05 -0.03 -0.04 2.63 2.39 2zidA1 MET 97 HG3 -0.54 0.01 0.00 -0.04 2.56 1.99 2zidA1 MET 97 HE3 -1.17 -0.02 -0.02 -0.04 2.10 0.84 2zidA1 ASP 98 H 0.07 0.21 0.19 -0.55 8.40 8.32 2zidA1 ASP 98 HA 0.13 0.13 0.76 -0.75 4.63 4.89 2zidA1 ASP 98 HB2 0.30 0.27 0.19 -0.04 2.71 3.42 2zidA1 ASP 98 HB3 0.14 -0.10 0.19 -0.04 2.70 2.89 2zidA1 LEU 99 H 0.07 0.87 0.39 -0.55 8.37 9.14 2zidA1 LEU 99 HA 0.01 0.12 0.77 -0.75 4.35 4.49 2zidA1 LEU 99 HB2 -0.09 0.05 -0.02 -0.04 1.64 1.55 2zidA1 LEU 99 HB3 -0.09 -0.07 0.15 -0.04 1.64 1.58 2zidA1 LEU 99 HG -0.12 -0.08 -0.21 -0.04 1.64 1.18 2zidA1 LEU 99 HD13 -0.34 0.02 -0.05 -0.04 0.93 0.52 2zidA1 LEU 99 HD23 -0.34 0.01 -0.08 -0.04 0.89 0.43 2zidA1 VAL 100 H 0.04 0.28 0.11 -0.55 8.24 8.12 2zidA1 VAL 100 HA 0.03 0.08 0.91 -0.75 4.13 4.39 2zidA1 VAL 100 HB 0.07 0.01 0.26 -0.04 2.12 2.42 2zidA1 VAL 100 HG13 0.02 0.02 0.04 -0.04 0.97 1.00 2zidA1 VAL 100 HG23 0.11 0.03 -0.11 -0.04 0.95 0.93 2zidA1 VAL 101 H -0.00 0.22 0.03 -0.55 8.24 7.94 2zidA1 VAL 101 HA 0.19 0.33 1.06 -0.75 4.13 4.95 2zidA1 VAL 101 HB 0.32 0.04 0.12 -0.04 2.12 2.55 2zidA1 VAL 101 HG13 -0.17 -0.02 -0.22 -0.04 0.97 0.53 2zidA1 VAL 101 HG23 0.15 0.01 -0.12 -0.04 0.95 0.95 2zidA1 ASN 102 H -0.13 0.10 0.02 -0.55 8.53 7.98 2zidA1 ASN 102 HA 0.18 0.17 0.67 -0.75 4.76 5.03 2zidA1 ASN 102 HB2 0.01 0.05 0.02 -0.04 2.88 2.92 2zidA1 ASN 102 HB3 0.10 -0.03 0.02 -0.04 2.79 2.84 2zidA1 ASN 102 HD21 0.41 -0.04 -0.04 -0.04 7.03 7.32 2zidA1 ASN 102 HD22 1.00 -0.01 -0.24 -0.04 7.74 8.45 2zidA1 HIS 103 H -0.20 0.17 -0.14 -0.55 8.41 7.70 2zidA1 HIS 103 HA 0.22 0.12 0.55 -0.75 4.63 4.77 2zidA1 HIS 103 HB2 0.17 0.17 -0.29 -0.04 3.26 3.27 2zidA1 HIS 103 HB3 0.22 0.01 -0.24 -0.04 3.20 3.14 2zidA1 HIS 103 HD2 0.10 0.06 -0.21 -0.04 6.97 6.88 2zidA1 HIS 103 HE1 -0.21 -0.03 -0.11 -0.04 7.75 7.36 2zidA1 THR 104 H 0.30 0.61 0.11 -0.55 8.28 8.76 2zidA1 THR 104 HA 0.08 0.09 0.87 -0.75 4.39 4.68 2zidA1 THR 104 HB -0.00 0.05 0.22 -0.04 4.32 4.55 2zidA1 THR 104 HG23 0.21 -0.00 -0.20 -0.04 1.22 1.19 2zidA1 SER 105 H 0.03 0.65 0.11 -0.55 8.46 8.70 2zidA1 SER 105 HA 0.01 0.35 0.59 -0.75 4.49 4.69 2zidA1 SER 105 HB2 0.01 0.06 -0.46 -0.04 3.95 3.52 2zidA1 SER 105 HB3 0.00 0.09 -0.47 -0.04 3.93 3.51 2zidA1 ASP 106 H -0.13 0.33 0.14 -0.55 8.40 8.19 2zidA1 ASP 106 HA -0.78 0.15 0.48 -0.75 4.63 3.73 2zidA1 ASP 106 HB2 -0.45 0.04 0.11 -0.04 2.71 2.38 2zidA1 ASP 106 HB3 -0.55 0.09 0.07 -0.04 2.70 2.27 2zidA1 GLU 107 H -0.01 -0.08 -0.59 -0.55 8.60 7.38 2zidA1 GLU 107 HA 0.07 0.27 0.76 -0.75 4.29 4.63 2zidA1 GLU 107 HB2 -0.00 -0.10 -0.01 -0.04 2.09 1.93 2zidA1 GLU 107 HB3 -0.00 0.03 0.10 -0.04 1.99 2.08 2zidA1 GLU 107 HG2 0.03 0.10 -0.05 -0.04 2.34 2.38 2zidA1 GLU 107 HG3 0.01 -0.07 -0.19 -0.04 2.34 2.06 2zidA1 HIS 108 H 0.14 0.36 -0.35 -0.55 8.41 8.01 2zidA1 HIS 108 HA -0.11 0.31 0.69 -0.75 4.63 4.77 2zidA1 HIS 108 HB2 -0.07 0.12 0.24 -0.04 3.26 3.51 2zidA1 HIS 108 HB3 0.13 -0.06 0.07 -0.04 3.20 3.29 2zidA1 HIS 108 HD2 -0.56 0.08 -0.19 -0.04 6.97 6.26 2zidA1 HIS 108 HE1 -2.18 0.06 0.03 -0.04 7.75 5.61 2zidA1 ALA 109 H -0.46 0.26 0.22 -0.55 8.40 7.87 2zidA1 ALA 109 HA 0.06 0.11 0.36 -0.75 4.34 4.11 2zidA1 ALA 109 HB3 -0.05 0.02 0.11 -0.04 1.41 1.44 2zidA1 TRP 110 H 0.65 0.08 -0.22 -0.55 7.97 7.94 2zidA1 TRP 110 HA 0.18 0.05 0.34 -0.75 4.62 4.45 2zidA1 TRP 110 HB2 0.31 0.01 -0.03 -0.04 3.23 3.48 2zidA1 TRP 110 HB3 0.41 0.08 -0.05 -0.04 3.23 3.63 2zidA1 TRP 110 HD1 0.22 -0.01 -0.07 -0.04 7.22 7.32 2zidA1 TRP 110 HE1 0.22 0.03 -0.02 -0.04 10.20 10.39 2zidA1 TRP 110 HE3 -0.21 0.04 -0.07 -0.04 7.59 7.31 2zidA1 TRP 110 HZ2 0.05 0.03 -0.03 -0.04 7.44 7.45 2zidA1 TRP 110 HZ3 -0.09 0.06 -0.07 -0.04 7.13 6.99 2zidA1 TRP 110 HH2 -0.11 0.05 -0.11 -0.04 7.19 6.98 2zidA1 PHE 111 H 0.56 0.14 -0.31 -0.55 8.34 8.17 2zidA1 PHE 111 HA -0.07 0.12 0.39 -0.75 4.62 4.31 2zidA1 PHE 111 HB2 -0.21 0.01 0.01 -0.04 3.15 2.91 2zidA1 PHE 111 HB3 -0.04 0.11 -0.06 -0.04 3.06 3.03 2zidA1 PHE 111 HD2 -1.03 0.16 -0.06 -0.04 7.28 6.31 2zidA1 PHE 111 HE2 -0.61 0.01 -0.03 -0.04 7.38 6.70 2zidA1 PHE 111 HZ -1.15 0.02 -0.03 -0.04 7.32 6.12 2zidA1 ILE 112 H 0.22 0.47 -0.21 -0.55 8.25 8.18 2zidA1 ILE 112 HA 0.03 0.06 0.35 -0.75 4.18 3.87 2zidA1 ILE 112 HB 0.09 0.06 0.06 -0.04 1.89 2.06 2zidA1 ILE 112 HG12 0.10 0.01 0.01 -0.04 1.49 1.56 2zidA1 ILE 112 HG13 0.14 0.18 -0.17 -0.04 1.21 1.32 2zidA1 ILE 112 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.82 2zidA1 ILE 112 HD13 0.04 -0.02 -0.10 -0.04 0.88 0.75 2zidA1 GLU 113 H 0.12 0.46 -0.31 -0.55 8.60 8.33 2zidA1 GLU 113 HA 0.07 0.03 0.40 -0.75 4.29 4.04 2zidA1 GLU 113 HB2 0.05 0.01 0.06 -0.04 2.09 2.18 2zidA1 GLU 113 HB3 0.10 0.09 0.07 -0.04 1.99 2.22 2zidA1 GLU 113 HG2 -0.04 -0.09 -0.03 -0.04 2.34 2.14 2zidA1 GLU 113 HG3 -0.05 0.01 -0.20 -0.04 2.34 2.06 2zidA1 ALA 114 H 0.03 0.39 -0.35 -0.55 8.40 7.92 2zidA1 ALA 114 HA -0.04 -0.02 0.17 -0.75 4.34 3.71 2zidA1 ALA 114 HB3 0.10 0.04 -0.07 -0.04 1.41 1.44 2zidA1 ARG 115 H -0.27 0.50 -0.27 -0.55 8.46 7.87 2zidA1 ARG 115 HA -0.29 0.06 0.45 -0.75 4.34 3.81 2zidA1 ARG 115 HB2 -0.47 -0.01 0.03 -0.04 1.90 1.41 2zidA1 ARG 115 HB3 -0.19 0.06 0.09 -0.04 1.80 1.72 2zidA1 ARG 115 HG2 -0.09 0.04 -0.27 -0.04 1.67 1.30 2zidA1 ARG 115 HG3 -0.06 -0.10 -0.01 -0.04 1.67 1.46 2zidA1 ARG 115 HD2 -0.01 0.04 -0.04 -0.04 3.22 3.17 2zidA1 ARG 115 HD3 0.02 -0.06 -0.04 -0.04 3.22 3.09 2zidA1 GLU 116 H -0.05 0.47 -0.08 -0.55 8.60 8.40 2zidA1 GLU 116 HA -0.13 0.05 0.46 -0.75 4.29 3.90 2zidA1 GLU 116 HB2 0.24 0.02 0.10 -0.04 2.09 2.41 2zidA1 GLU 116 HB3 -0.07 -0.06 0.03 -0.04 1.99 1.85 2zidA1 GLU 116 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.25 2zidA1 GLU 116 HG3 0.00 0.12 0.11 -0.04 2.34 2.53 2zidA1 HIS 117 H 0.07 0.52 -0.33 -0.55 8.41 8.13 2zidA1 HIS 117 HA -0.09 0.21 0.89 -0.75 4.63 4.88 2zidA1 HIS 117 HB2 -0.07 0.04 0.20 -0.04 3.26 3.39 2zidA1 HIS 117 HB3 -0.07 -0.11 0.10 -0.04 3.20 3.07 2zidA1 HIS 117 HD2 -0.04 -0.02 -0.02 -0.04 6.97 6.84 2zidA1 HIS 117 HE1 -0.03 -0.02 -0.07 -0.04 7.75 7.59 2zidA1 PRO 118 HA -0.26 0.18 0.40 -0.51 4.44 4.25 2zidA1 PRO 118 HB2 -0.17 -0.03 -0.00 -0.04 2.28 2.04 2zidA1 PRO 118 HB3 -0.30 0.02 0.11 -0.04 2.02 1.80 2zidA1 PRO 118 HG2 -0.21 0.04 0.04 -0.04 2.03 1.86 2zidA1 PRO 118 HG3 -0.30 0.13 0.02 -0.04 2.03 1.84 2zidA1 PRO 118 HD2 -0.15 0.04 0.08 -0.04 3.68 3.61 2zidA1 PRO 118 HD3 -0.19 0.29 -0.52 -0.04 3.65 3.19 2zidA1 ASP 119 H -0.05 0.01 -0.61 -0.55 8.40 7.20 2zidA1 ASP 119 HA -0.07 0.19 0.74 -0.75 4.63 4.74 2zidA1 ASP 119 HB2 -0.02 -0.03 -0.02 -0.04 2.71 2.60 2zidA1 ASP 119 HB3 -0.03 -0.02 0.07 -0.04 2.70 2.68 2zidA1 SER 120 H -0.04 0.69 -0.08 -0.55 8.46 8.49 2zidA1 SER 120 HA -0.06 0.06 0.45 -0.75 4.49 4.18 2zidA1 SER 120 HB2 -0.10 -0.20 0.10 -0.04 3.95 3.72 2zidA1 SER 120 HB3 -0.04 0.05 0.12 -0.04 3.93 4.02 2zidA1 SER 121 H -0.12 0.12 0.15 -0.55 8.46 8.07 2zidA1 SER 121 HA -0.10 0.19 0.48 -0.75 4.49 4.30 2zidA1 SER 121 HB2 -0.18 -0.05 0.12 -0.04 3.95 3.80 2zidA1 SER 121 HB3 -0.12 0.00 -0.00 -0.04 3.93 3.77 2zidA1 GLU 122 H -0.35 0.09 -0.09 -0.55 8.60 7.71 2zidA1 GLU 122 HA -1.90 0.04 0.28 -0.75 4.29 1.96 2zidA1 GLU 122 HB2 -0.07 0.20 0.02 -0.04 2.09 2.19 2zidA1 GLU 122 HB3 -0.68 -0.04 0.07 -0.04 1.99 1.30 2zidA1 GLU 122 HG2 -0.13 0.04 -0.16 -0.04 2.34 2.05 2zidA1 GLU 122 HG3 -0.00 0.03 -0.04 -0.04 2.34 2.29 2zidA1 ARG 123 H -0.12 0.24 -0.94 -0.55 8.46 7.09 2zidA1 ARG 123 HA 0.16 0.01 0.36 -0.75 4.34 4.12 2zidA1 ARG 123 HB2 -0.10 0.01 -0.01 -0.04 1.90 1.77 2zidA1 ARG 123 HB3 -0.06 0.16 -0.00 -0.04 1.80 1.86 2zidA1 ARG 123 HG2 -0.21 0.26 0.07 -0.04 1.67 1.74 2zidA1 ARG 123 HG3 -0.11 -0.10 -0.19 -0.04 1.67 1.22 2zidA1 ARG 123 HD2 -0.40 -0.13 0.02 -0.04 3.22 2.67 2zidA1 ARG 123 HD3 -0.40 0.14 0.09 -0.04 3.22 3.01 2zidA1 ASP 124 H -0.01 0.46 -0.15 -0.55 8.40 8.16 2zidA1 ASP 124 HA 0.22 0.18 0.56 -0.75 4.63 4.83 2zidA1 ASP 124 HB2 0.05 0.03 0.11 -0.04 2.71 2.86 2zidA1 ASP 124 HB3 0.06 0.03 0.09 -0.04 2.70 2.83 2zidA1 TYR 125 H 0.14 0.38 -0.71 -0.55 8.29 7.55 2zidA1 TYR 125 HA -0.30 0.01 0.57 -0.75 4.56 4.09 2zidA1 TYR 125 HB2 -0.17 0.33 0.05 -0.04 3.06 3.23 2zidA1 TYR 125 HB3 -0.65 -0.09 0.03 -0.04 2.98 2.23 2zidA1 TYR 125 HD2 -0.66 -0.00 -0.15 -0.04 7.15 6.30 2zidA1 TYR 125 HE2 -0.85 -0.02 -0.13 -0.04 6.85 5.81 2zidA1 TYR 126 H 0.39 0.35 -0.30 -0.55 8.29 8.17 2zidA1 TYR 126 HA 0.11 0.24 0.92 -0.75 4.56 5.07 2zidA1 TYR 126 HB2 0.27 0.10 -0.02 -0.04 3.06 3.37 2zidA1 TYR 126 HB3 -0.12 -0.05 0.09 -0.04 2.98 2.85 2zidA1 TYR 126 HD2 0.22 0.22 -0.23 -0.04 7.15 7.31 2zidA1 TYR 126 HE2 0.29 -0.03 -0.38 -0.04 6.85 6.69 2zidA1 ILE 127 H 0.04 0.25 0.13 -0.55 8.25 8.12 2zidA1 ILE 127 HA 0.22 0.20 1.00 -0.75 4.18 4.84 2zidA1 ILE 127 HB 0.03 -0.09 0.15 -0.04 1.89 1.94 2zidA1 ILE 127 HG12 0.14 0.03 -0.19 -0.04 1.49 1.43 2zidA1 ILE 127 HG13 0.11 0.02 -0.48 -0.04 1.21 0.82 2zidA1 ILE 127 HG23 0.28 -0.00 -0.13 -0.04 0.93 1.04 2zidA1 ILE 127 HD13 0.11 -0.01 -0.08 -0.04 0.88 0.85 2zidA1 TRP 128 H 0.47 0.22 0.17 -0.55 7.97 8.28 2zidA1 TRP 128 HA 0.38 0.42 1.14 -0.75 4.62 5.81 2zidA1 TRP 128 HB2 0.13 -0.02 -0.02 -0.04 3.23 3.29 2zidA1 TRP 128 HB3 0.15 -0.01 0.01 -0.04 3.23 3.33 2zidA1 TRP 128 HD1 0.17 0.09 -0.17 -0.04 7.22 7.27 2zidA1 TRP 128 HE1 0.17 0.15 -0.01 -0.04 10.20 10.47 2zidA1 TRP 128 HE3 0.19 0.01 -0.51 -0.04 7.59 7.25 2zidA1 TRP 128 HZ2 -0.37 -0.04 -0.17 -0.04 7.44 6.81 2zidA1 TRP 128 HZ3 0.19 0.00 -0.12 -0.04 7.13 7.17 2zidA1 TRP 128 HH2 -0.23 -0.05 -0.09 -0.04 7.19 6.77 2zidA1 CYS 129 H 0.41 0.49 0.30 -0.55 8.50 9.15 2zidA1 CYS 129 HA 0.09 0.09 0.52 -0.75 4.58 4.54 2zidA1 CYS 129 HB2 -0.23 -0.04 0.04 -0.04 2.97 2.69 2zidA1 CYS 129 HB3 -0.19 0.09 -0.37 -0.04 2.97 2.45 2zidA1 ASP 130 H -0.01 0.10 0.17 -0.55 8.40 8.11 2zidA1 ASP 130 HA 0.19 0.19 0.82 -0.75 4.63 5.07 2zidA1 ASP 130 HB2 0.02 -0.04 0.13 -0.04 2.71 2.78 2zidA1 ASP 130 HB3 0.06 0.05 0.06 -0.04 2.70 2.83 2zidA1 GLN 131 H -0.12 -0.01 0.06 -0.55 8.47 7.86 2zidA1 GLN 131 HA -0.17 0.27 0.88 -0.75 4.36 4.58 2zidA1 GLN 131 HB2 -0.07 -0.01 -0.00 -0.04 2.15 2.03 2zidA1 GLN 131 HB3 -0.12 -0.06 0.17 -0.04 2.02 1.98 2zidA1 GLN 131 HG2 -0.07 -0.04 -0.02 -0.04 2.40 2.24 2zidA1 GLN 131 HG3 -0.14 0.06 -0.21 -0.04 2.39 2.06 2zidA1 GLN 131 HE21 -0.08 -0.04 0.01 -0.04 6.97 6.81 2zidA1 GLN 131 HE22 -0.12 0.15 -0.06 -0.04 7.69 7.62 2zidA1 PRO 132 HA -1.30 0.00 0.47 -0.51 4.44 3.10 2zidA1 PRO 132 HB2 -0.73 0.12 -0.05 -0.04 2.28 1.58 2zidA1 PRO 132 HB3 -1.38 -0.04 -0.08 -0.04 2.02 0.48 2zidA1 PRO 132 HG2 -0.49 0.04 0.04 -0.04 2.03 1.58 2zidA1 PRO 132 HG3 -1.36 0.02 -0.02 -0.04 2.03 0.63 2zidA1 PRO 132 HD2 -0.38 0.12 0.22 -0.04 3.68 3.59 2zidA1 PRO 132 HD3 -0.88 0.20 -0.18 -0.04 3.65 2.76 2zidA1 ASN 133 H -0.35 0.02 0.08 -0.55 8.53 7.74 2zidA1 ASN 133 HA -0.02 0.25 0.76 -0.75 4.76 5.00 2zidA1 ASN 133 HB2 0.20 -0.11 0.18 -0.04 2.88 3.11 2zidA1 ASN 133 HB3 -0.01 0.11 0.04 -0.04 2.79 2.90 2zidA1 ASN 133 HD21 0.02 0.01 -0.12 -0.04 7.03 6.90 2zidA1 ASN 133 HD22 -0.20 0.11 -0.03 -0.04 7.74 7.59 2zidA1 ASP 134 H 0.29 0.16 0.09 -0.55 8.40 8.39 2zidA1 ASP 134 HA 0.11 0.22 0.62 -0.75 4.63 4.83 2zidA1 ASP 134 HB2 0.08 0.02 0.14 -0.04 2.71 2.90 2zidA1 ASP 134 HB3 0.08 0.02 0.05 -0.04 2.70 2.81 2zidA1 LEU 135 H 0.23 0.00 -0.48 -0.55 8.37 7.57 2zidA1 LEU 135 HA 0.12 0.06 0.41 -0.75 4.35 4.19 2zidA1 LEU 135 HB2 -0.09 -0.06 -0.02 -0.04 1.64 1.44 2zidA1 LEU 135 HB3 -0.19 0.07 -0.08 -0.04 1.64 1.40 2zidA1 LEU 135 HG -0.06 -0.03 -0.00 -0.04 1.64 1.51 2zidA1 LEU 135 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.84 2zidA1 LEU 135 HD23 0.22 0.01 -0.02 -0.04 0.89 1.05 2zidA1 GLU 136 H 0.03 0.12 0.19 -0.55 8.60 8.39 2zidA1 GLU 136 HA -0.07 0.11 0.99 -0.75 4.29 4.57 2zidA1 GLU 136 HB2 -0.00 -0.07 0.06 -0.04 2.09 2.03 2zidA1 GLU 136 HB3 -0.02 0.12 0.02 -0.04 1.99 2.07 2zidA1 GLU 136 HG2 0.01 -0.01 -0.12 -0.04 2.34 2.18 2zidA1 GLU 136 HG3 0.03 0.16 -0.13 -0.04 2.34 2.36 2zidA1 SER 137 H -0.10 0.79 -0.05 -0.55 8.46 8.55 2zidA1 SER 137 HA -0.26 0.09 0.65 -0.75 4.49 4.22 2zidA1 SER 137 HB2 -0.32 0.18 -0.23 -0.04 3.95 3.53 2zidA1 SER 137 HB3 -0.04 0.15 -0.40 -0.04 3.93 3.61 2zidA1 ILE 138 H -0.41 1.07 0.38 -0.55 8.25 8.74 2zidA1 ILE 138 HA -0.13 0.07 0.42 -0.75 4.18 3.79 2zidA1 ILE 138 HB -0.75 -0.02 0.13 -0.04 1.89 1.22 2zidA1 ILE 138 HG12 -0.34 -0.00 0.03 -0.04 1.49 1.14 2zidA1 ILE 138 HG13 -0.51 0.12 0.14 -0.04 1.21 0.92 2zidA1 ILE 138 HG23 -0.06 -0.02 -0.03 -0.04 0.93 0.78 2zidA1 ILE 138 HD13 -0.78 -0.04 -0.02 -0.04 0.88 0.00 2zidA1 PHE 139 H -0.05 0.19 -0.37 -0.55 8.34 7.56 2zidA1 PHE 139 HA 0.09 0.17 0.76 -0.75 4.62 4.89 2zidA1 PHE 139 HB2 0.10 0.08 -0.20 -0.04 3.15 3.09 2zidA1 PHE 139 HB3 0.10 -0.02 0.04 -0.04 3.06 3.14 2zidA1 PHE 139 HD2 0.11 0.11 -0.31 -0.04 7.28 7.16 2zidA1 PHE 139 HE2 0.11 0.01 -0.07 -0.04 7.38 7.39 2zidA1 PHE 139 HZ 0.04 0.02 -0.05 -0.04 7.32 7.29 2zidA1 GLY 140 H 0.11 0.39 -0.64 -0.55 8.43 7.73 2zidA1 GLY 140 HA2 0.09 -0.01 0.29 -0.51 4.01 3.87 2zidA1 GLY 140 HA3 0.11 0.13 0.60 -0.51 4.01 4.33 2zidA1 GLY 141 H 0.05 0.08 0.10 -0.55 8.43 8.11 2zidA1 GLY 141 HA2 0.04 0.01 0.34 -0.51 4.01 3.89 2zidA1 GLY 141 HA3 0.06 0.16 0.56 -0.51 4.01 4.27 2zidA1 SER 142 H 0.05 0.10 0.16 -0.55 8.46 8.22 2zidA1 SER 142 HA -0.02 0.17 0.57 -0.75 4.49 4.46 2zidA1 SER 142 HB2 0.07 0.01 0.13 -0.04 3.95 4.12 2zidA1 SER 142 HB3 0.09 0.06 0.17 -0.04 3.93 4.21 2zidA1 ALA 143 H -0.23 0.71 0.15 -0.55 8.40 8.48 2zidA1 ALA 143 HA -0.89 0.32 0.42 -0.75 4.34 3.44 2zidA1 ALA 143 HB3 -0.87 -0.03 -0.41 -0.04 1.41 0.05 2zidA1 TRP 144 H -0.04 0.06 -0.50 -0.55 7.97 6.94 2zidA1 TRP 144 HA -0.16 0.30 0.85 -0.75 4.62 4.85 2zidA1 TRP 144 HB2 -0.13 0.01 0.00 -0.04 3.23 3.07 2zidA1 TRP 144 HB3 -0.02 -0.01 -0.20 -0.04 3.23 2.96 2zidA1 TRP 144 HD1 -0.17 0.21 -0.06 -0.04 7.22 7.15 2zidA1 TRP 144 HE1 -0.18 -0.11 -0.08 -0.04 10.20 9.79 2zidA1 TRP 144 HE3 -0.01 0.04 -0.65 -0.04 7.59 6.93 2zidA1 TRP 144 HZ2 -0.12 -0.04 -0.16 -0.04 7.44 7.08 2zidA1 TRP 144 HZ3 0.01 0.14 -0.36 -0.04 7.13 6.89 2zidA1 TRP 144 HH2 -0.03 -0.01 -0.20 -0.04 7.19 6.92 2zidA1 GLN 145 H -0.06 0.75 0.20 -0.55 8.47 8.82 2zidA1 GLN 145 HA 0.13 0.13 0.93 -0.75 4.36 4.79 2zidA1 GLN 145 HB2 -0.20 0.01 -0.06 -0.04 2.15 1.85 2zidA1 GLN 145 HB3 -1.28 0.04 0.12 -0.04 2.02 0.85 2zidA1 GLN 145 HG2 -0.10 -0.03 -0.04 -0.04 2.40 2.19 2zidA1 GLN 145 HG3 -0.10 0.10 -0.36 -0.04 2.39 2.00 2zidA1 GLN 145 HE21 0.07 -0.05 0.02 -0.04 6.97 6.97 2zidA1 GLN 145 HE22 0.10 0.04 0.01 -0.04 7.69 7.80 2zidA1 TYR 146 H 0.22 0.15 0.10 -0.55 8.29 8.21 2zidA1 TYR 146 HA -0.38 0.09 0.33 -0.75 4.56 3.85 2zidA1 TYR 146 HB2 -0.48 0.03 0.03 -0.04 3.06 2.60 2zidA1 TYR 146 HB3 -0.12 -0.03 0.05 -0.04 2.98 2.83 2zidA1 TYR 146 HD2 -0.91 -0.04 -0.25 -0.04 7.15 5.92 2zidA1 TYR 146 HE2 -0.12 0.06 -0.16 -0.04 6.85 6.58 2zidA1 ASP 147 H -0.55 0.66 0.24 -0.55 8.40 8.20 2zidA1 ASP 147 HA 0.06 0.15 0.94 -0.75 4.63 5.02 2zidA1 ASP 147 HB2 0.52 0.11 0.07 -0.04 2.71 3.37 2zidA1 ASP 147 HB3 0.19 0.09 0.29 -0.04 2.70 3.23 2zidA1 ASP 148 H 0.02 0.25 0.08 -0.55 8.40 8.20 2zidA1 ASP 148 HA -0.02 0.12 0.45 -0.75 4.63 4.43 2zidA1 ASP 148 HB2 0.10 0.05 0.11 -0.04 2.71 2.93 2zidA1 ASP 148 HB3 0.21 0.02 0.06 -0.04 2.70 2.95 2zidA1 LYS 149 H -0.04 -0.01 -0.36 -0.55 8.42 7.45 2zidA1 LYS 149 HA -0.04 0.15 0.60 -0.75 4.32 4.27 2zidA1 LYS 149 HB2 -0.01 -0.07 0.04 -0.04 1.87 1.79 2zidA1 LYS 149 HB3 -0.05 0.00 0.03 -0.04 1.79 1.73 2zidA1 LYS 149 HG2 -0.09 0.14 -0.08 -0.04 1.46 1.38 2zidA1 LYS 149 HG3 -0.05 -0.02 0.05 -0.04 1.46 1.39 2zidA1 LYS 149 HD2 -0.02 -0.07 -0.05 -0.04 1.69 1.51 2zidA1 LYS 149 HD3 -0.06 0.01 -0.18 -0.04 1.68 1.40 2zidA1 LYS 149 HE2 -0.10 0.13 -0.03 -0.04 2.99 2.95 2zidA1 LYS 149 HE3 -0.05 -0.03 -0.01 -0.04 2.99 2.85 2zidA1 SER 150 H -0.14 0.01 -0.06 -0.55 8.46 7.73 2zidA1 SER 150 HA -0.16 0.27 0.91 -0.75 4.49 4.75 2zidA1 SER 150 HB2 -0.37 0.01 0.13 -0.04 3.95 3.68 2zidA1 SER 150 HB3 -0.31 0.15 0.02 -0.04 3.93 3.75 2zidA1 ASP 151 H -0.22 0.16 -0.03 -0.55 8.40 7.76 2zidA1 ASP 151 HA -0.38 0.01 0.32 -0.75 4.63 3.82 2zidA1 ASP 151 HB2 -0.05 0.19 -0.12 -0.04 2.71 2.69 2zidA1 ASP 151 HB3 0.05 -0.05 0.22 -0.04 2.70 2.88 2zidA1 GLN 152 H -0.25 0.15 -0.01 -0.55 8.47 7.81 2zidA1 GLN 152 HA 0.08 0.23 0.85 -0.75 4.36 4.76 2zidA1 GLN 152 HB2 0.02 -0.05 -0.11 -0.04 2.15 1.97 2zidA1 GLN 152 HB3 0.40 -0.02 0.02 -0.04 2.02 2.37 2zidA1 GLN 152 HG2 0.07 0.04 -0.07 -0.04 2.40 2.40 2zidA1 GLN 152 HG3 -0.07 0.15 -0.31 -0.04 2.39 2.12 2zidA1 GLN 152 HE21 0.07 -0.01 -0.14 -0.04 6.97 6.85 2zidA1 GLN 152 HE22 0.07 -0.04 -0.20 -0.04 7.69 7.48 2zidA1 TYR 153 H 0.47 0.68 0.30 -0.55 8.29 9.18 2zidA1 TYR 153 HA 0.21 0.20 0.66 -0.75 4.56 4.88 2zidA1 TYR 153 HB2 0.02 -0.02 -0.07 -0.04 3.06 2.94 2zidA1 TYR 153 HB3 0.31 -0.05 -0.27 -0.04 2.98 2.93 2zidA1 TYR 153 HD2 0.14 0.08 -0.25 -0.04 7.15 7.09 2zidA1 TYR 153 HE2 0.10 0.09 -0.02 -0.04 6.85 6.98 2zidA1 TYR 154 H 0.01 0.58 0.30 -0.55 8.29 8.62 2zidA1 TYR 154 HA -0.18 0.37 1.10 -0.75 4.56 5.10 2zidA1 TYR 154 HB2 -0.80 0.01 0.10 -0.04 3.06 2.33 2zidA1 TYR 154 HB3 -1.72 -0.02 -0.04 -0.04 2.98 1.16 2zidA1 TYR 154 HD2 0.01 0.10 -0.15 -0.04 7.15 7.07 2zidA1 TYR 154 HE2 -0.03 -0.02 -0.09 -0.04 6.85 6.67 2zidA1 LEU 155 H -0.02 0.48 0.31 -0.55 8.37 8.59 2zidA1 LEU 155 HA -0.80 0.31 0.72 -0.75 4.35 3.82 2zidA1 LEU 155 HB2 -1.14 -0.01 0.02 -0.04 1.64 0.47 2zidA1 LEU 155 HB3 -0.31 -0.03 0.16 -0.04 1.64 1.42 2zidA1 LEU 155 HG -0.81 -0.08 -0.19 -0.04 1.64 0.52 2zidA1 LEU 155 HD13 -1.87 0.06 -0.10 -0.04 0.93 -1.02 2zidA1 LEU 155 HD23 -0.35 -0.01 -0.05 -0.04 0.89 0.44 2zidA1 HIS 156 H -0.83 0.73 0.15 -0.55 8.41 7.91 2zidA1 HIS 156 HA -0.16 -0.02 0.56 -0.75 4.63 4.27 2zidA1 HIS 156 HB2 -0.05 0.11 -0.24 -0.04 3.26 3.04 2zidA1 HIS 156 HB3 0.03 0.05 -0.31 -0.04 3.20 2.92 2zidA1 HIS 156 HD2 -0.38 0.04 -0.26 -0.04 6.97 6.32 2zidA1 HIS 156 HE1 -0.05 0.03 -0.14 -0.04 7.75 7.54 2zidA1 PHE 157 H -0.17 0.16 0.09 -0.55 8.34 7.87 2zidA1 PHE 157 HA -0.52 0.19 0.63 -0.75 4.62 4.16 2zidA1 PHE 157 HB2 -0.46 -0.01 0.09 -0.04 3.15 2.74 2zidA1 PHE 157 HB3 -0.81 -0.04 0.09 -0.04 3.06 2.25 2zidA1 PHE 157 HD2 -0.27 0.10 0.06 -0.04 7.28 7.12 2zidA1 PHE 157 HE2 -0.18 0.02 -0.02 -0.04 7.38 7.15 2zidA1 PHE 157 HZ -0.17 -0.00 -0.09 -0.04 7.32 7.02 2zidA1 PHE 158 H -0.10 0.10 -0.34 -0.55 8.34 7.44 2zidA1 PHE 158 HA -0.70 0.07 0.77 -0.75 4.62 4.01 2zidA1 PHE 158 HB2 -0.43 0.12 0.05 -0.04 3.15 2.86 2zidA1 PHE 158 HB3 -0.60 -0.13 0.10 -0.04 3.06 2.40 2zidA1 PHE 158 HD2 -0.98 0.02 -0.08 -0.04 7.28 6.21 2zidA1 PHE 158 HE2 -0.12 0.03 -0.07 -0.04 7.38 7.16 2zidA1 PHE 158 HZ -0.14 -0.02 -0.05 -0.04 7.32 7.07 2zidA1 SER 159 H 0.16 0.04 -0.00 -0.55 8.46 8.11 2zidA1 SER 159 HA 0.22 0.25 0.40 -0.75 4.49 4.61 2zidA1 SER 159 HB2 0.18 0.05 0.04 -0.04 3.95 4.18 2zidA1 SER 159 HB3 0.45 0.02 -0.00 -0.04 3.93 4.36 2zidA1 LYS 160 H -0.07 0.20 0.08 -0.55 8.42 8.07 2zidA1 LYS 160 HA -1.01 0.19 0.25 -0.75 4.32 3.00 2zidA1 LYS 160 HB2 -0.08 -0.06 0.02 -0.04 1.87 1.71 2zidA1 LYS 160 HB3 -0.12 0.04 0.02 -0.04 1.79 1.68 2zidA1 LYS 160 HG2 -0.35 0.09 -0.03 -0.04 1.46 1.13 2zidA1 LYS 160 HG3 -0.12 0.00 0.04 -0.04 1.46 1.34 2zidA1 LYS 160 HD2 -0.00 -0.04 -0.00 -0.04 1.69 1.61 2zidA1 LYS 160 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 2zidA1 LYS 160 HE2 0.07 0.05 -0.01 -0.04 2.99 3.06 2zidA1 LYS 160 HE3 0.06 0.03 -0.01 -0.04 2.99 3.03 2zidA1 LYS 161 H -0.02 -0.02 -0.55 -0.55 8.42 7.28 2zidA1 LYS 161 HA -0.09 0.24 0.73 -0.75 4.32 4.45 2zidA1 LYS 161 HB2 0.03 -0.05 -0.01 -0.04 1.87 1.80 2zidA1 LYS 161 HB3 -0.01 -0.12 0.17 -0.04 1.79 1.79 2zidA1 LYS 161 HG2 -0.00 0.12 -0.15 -0.04 1.46 1.39 2zidA1 LYS 161 HG3 0.01 -0.00 -0.08 -0.04 1.46 1.35 2zidA1 LYS 161 HD2 0.02 0.08 -0.04 -0.04 1.69 1.72 2zidA1 LYS 161 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 2zidA1 LYS 161 HE2 -0.00 -0.16 0.04 -0.04 2.99 2.82 2zidA1 LYS 161 HE3 0.00 0.08 -0.03 -0.04 2.99 3.00 2zidA1 GLN 162 H -0.04 0.52 -0.71 -0.55 8.47 7.70 2zidA1 GLN 162 HA 0.03 0.36 0.79 -0.75 4.36 4.78 2zidA1 GLN 162 HB2 0.02 -0.02 0.02 -0.04 2.15 2.13 2zidA1 GLN 162 HB3 -0.02 0.01 -0.01 -0.04 2.02 1.96 2zidA1 GLN 162 HG2 0.15 0.02 -0.17 -0.04 2.40 2.35 2zidA1 GLN 162 HG3 0.09 -0.15 -0.59 -0.04 2.39 1.70 2zidA1 GLN 162 HE21 0.09 -0.04 -0.18 -0.04 6.97 6.80 2zidA1 GLN 162 HE22 0.23 0.42 -0.33 -0.04 7.69 7.98 2zidA1 PRO 163 HA 0.10 0.21 0.58 -0.51 4.44 4.81 2zidA1 PRO 163 HB2 -0.34 0.06 -0.05 -0.04 2.28 1.91 2zidA1 PRO 163 HB3 -0.97 0.04 0.04 -0.04 2.02 1.09 2zidA1 PRO 163 HG2 -0.38 -0.02 -0.15 -0.04 2.03 1.44 2zidA1 PRO 163 HG3 -2.10 -0.02 -0.09 -0.04 2.03 -0.22 2zidA1 PRO 163 HD2 -0.28 0.11 -0.34 -0.04 3.68 3.14 2zidA1 PRO 163 HD3 -0.53 0.13 -0.17 -0.04 3.65 3.04 2zidA1 ASP 164 H 0.11 0.56 0.33 -0.55 8.40 8.85 2zidA1 ASP 164 HA 0.30 0.08 0.67 -0.75 4.63 4.92 2zidA1 ASP 164 HB2 -0.00 -0.02 0.03 -0.04 2.71 2.67 2zidA1 ASP 164 HB3 0.14 0.14 -0.02 -0.04 2.70 2.93 2zidA1 LEU 165 H 0.26 0.53 0.21 -0.55 8.37 8.82 2zidA1 LEU 165 HA -0.17 0.26 0.70 -0.75 4.35 4.38 2zidA1 LEU 165 HB2 0.26 0.05 -0.12 -0.04 1.64 1.79 2zidA1 LEU 165 HB3 -0.21 -0.01 -0.09 -0.04 1.64 1.29 2zidA1 LEU 165 HG 0.15 -0.11 -0.25 -0.04 1.64 1.39 2zidA1 LEU 165 HD13 0.16 0.02 -0.19 -0.04 0.93 0.88 2zidA1 LEU 165 HD23 -0.35 0.00 -0.09 -0.04 0.89 0.41 2zidA1 ASN 166 H -0.17 0.79 0.11 -0.55 8.53 8.71 2zidA1 ASN 166 HA 0.10 0.09 0.65 -0.75 4.76 4.85 2zidA1 ASN 166 HB2 0.08 0.09 -0.42 -0.04 2.88 2.59 2zidA1 ASN 166 HB3 -0.03 0.14 0.03 -0.04 2.79 2.88 2zidA1 ASN 166 HD21 0.07 -0.09 -0.01 -0.04 7.03 6.96 2zidA1 ASN 166 HD22 0.08 0.50 0.14 -0.04 7.74 8.42 2zidA1 TRP 167 H 0.31 0.33 0.11 -0.55 7.97 8.17 2zidA1 TRP 167 HA -0.27 0.08 0.42 -0.75 4.62 4.10 2zidA1 TRP 167 HB2 -0.05 0.14 0.19 -0.04 3.23 3.47 2zidA1 TRP 167 HB3 -0.50 0.01 0.13 -0.04 3.23 2.82 2zidA1 TRP 167 HD1 -0.05 0.15 -0.07 -0.04 7.22 7.21 2zidA1 TRP 167 HE1 -0.08 0.48 0.13 -0.04 10.20 10.69 2zidA1 TRP 167 HE3 -0.71 0.01 0.02 -0.04 7.59 6.86 2zidA1 TRP 167 HZ2 -0.13 -0.02 -0.04 -0.04 7.44 7.21 2zidA1 TRP 167 HZ3 0.01 0.03 -0.04 -0.04 7.13 7.09 2zidA1 TRP 167 HH2 -0.03 -0.01 -0.05 -0.04 7.19 7.05 2zidA1 GLU 168 H 0.06 0.06 -0.49 -0.55 8.60 7.69 2zidA1 GLU 168 HA 0.17 0.14 0.56 -0.75 4.29 4.41 2zidA1 GLU 168 HB2 0.10 -0.00 0.01 -0.04 2.09 2.15 2zidA1 GLU 168 HB3 0.09 -0.01 0.04 -0.04 1.99 2.08 2zidA1 GLU 168 HG2 0.21 0.02 0.01 -0.04 2.34 2.53 2zidA1 GLU 168 HG3 0.19 0.03 -0.03 -0.04 2.34 2.50 2zidA1 ASN 169 H -0.14 0.43 -0.24 -0.55 8.53 8.03 2zidA1 ASN 169 HA -0.07 0.08 0.65 -0.75 4.76 4.67 2zidA1 ASN 169 HB2 -0.07 0.19 0.16 -0.04 2.88 3.12 2zidA1 ASN 169 HB3 -0.28 0.12 0.29 -0.04 2.79 2.88 2zidA1 ASN 169 HD21 0.09 -0.04 -0.10 -0.04 7.03 6.93 2zidA1 ASN 169 HD22 0.06 0.36 -0.14 -0.04 7.74 7.97 2zidA1 ALA 170 H -0.08 0.29 0.17 -0.55 8.40 8.24 2zidA1 ALA 170 HA -0.18 0.12 0.32 -0.75 4.34 3.84 2zidA1 ALA 170 HB3 -0.04 0.04 0.08 -0.04 1.41 1.45 2zidA1 ASN 171 H -0.16 0.11 -0.24 -0.55 8.53 7.69 2zidA1 ASN 171 HA -0.19 0.12 0.47 -0.75 4.76 4.41 2zidA1 ASN 171 HB2 -0.11 0.00 0.01 -0.04 2.88 2.75 2zidA1 ASN 171 HB3 -0.13 0.01 -0.04 -0.04 2.79 2.60 2zidA1 ASN 171 HD21 -0.03 0.04 -0.01 -0.04 7.03 7.00 2zidA1 ASN 171 HD22 -0.02 0.00 -0.01 -0.04 7.74 7.67 2zidA1 LEU 172 H -0.47 0.23 -0.27 -0.55 8.37 7.31 2zidA1 LEU 172 HA -1.24 0.01 0.45 -0.75 4.35 2.82 2zidA1 LEU 172 HB2 -0.90 -0.05 0.11 -0.04 1.64 0.76 2zidA1 LEU 172 HB3 -0.71 0.28 0.19 -0.04 1.64 1.36 2zidA1 LEU 172 HG -0.70 0.08 0.07 -0.04 1.64 1.06 2zidA1 LEU 172 HD13 -1.05 0.02 -0.38 -0.04 0.93 -0.53 2zidA1 LEU 172 HD23 -1.25 -0.04 0.01 -0.04 0.89 -0.44 2zidA1 ARG 173 H -0.70 0.49 -0.10 -0.55 8.46 7.59 2zidA1 ARG 173 HA -1.35 0.02 0.32 -0.75 4.34 2.57 2zidA1 ARG 173 HB2 -0.46 0.10 0.07 -0.04 1.90 1.57 2zidA1 ARG 173 HB3 -0.68 -0.01 -0.00 -0.04 1.80 1.06 2zidA1 ARG 173 HG2 -1.46 -0.08 0.01 -0.04 1.67 0.09 2zidA1 ARG 173 HG3 -0.61 0.17 -0.12 -0.04 1.67 1.07 2zidA1 ARG 173 HD2 -0.10 -0.08 -0.00 -0.04 3.22 3.00 2zidA1 ARG 173 HD3 -0.72 0.36 0.05 -0.04 3.22 2.88 2zidA1 GLN 174 H -0.45 0.44 -0.33 -0.55 8.47 7.58 2zidA1 GLN 174 HA -0.19 0.06 0.39 -0.75 4.36 3.86 2zidA1 GLN 174 HB2 -0.11 0.08 0.12 -0.04 2.15 2.20 2zidA1 GLN 174 HB3 -0.21 0.08 0.16 -0.04 2.02 2.01 2zidA1 GLN 174 HG2 -0.04 -0.01 -0.02 -0.04 2.40 2.29 2zidA1 GLN 174 HG3 -0.06 -0.05 -0.22 -0.04 2.39 2.03 2zidA1 GLN 174 HE21 0.10 0.09 -0.00 -0.04 6.97 7.11 2zidA1 GLN 174 HE22 0.05 -0.06 -0.03 -0.04 7.69 7.60 2zidA1 LYS 175 H -0.43 0.51 -0.16 -0.55 8.42 7.78 2zidA1 LYS 175 HA -0.09 0.00 0.43 -0.75 4.32 3.91 2zidA1 LYS 175 HB2 -0.61 0.15 0.15 -0.04 1.87 1.52 2zidA1 LYS 175 HB3 -0.05 -0.10 0.05 -0.04 1.79 1.66 2zidA1 LYS 175 HG2 -0.10 -0.04 0.04 -0.04 1.46 1.32 2zidA1 LYS 175 HG3 -0.32 0.28 0.12 -0.04 1.46 1.49 2zidA1 LYS 175 HD2 -0.09 -0.02 -0.03 -0.04 1.69 1.50 2zidA1 LYS 175 HD3 -0.80 -0.02 -0.02 -0.04 1.68 0.81 2zidA1 LYS 175 HE2 0.23 -0.06 -0.02 -0.04 2.99 3.10 2zidA1 LYS 175 HE3 0.32 -0.02 -0.00 -0.04 2.99 3.25 2zidA1 ILE 176 H -0.53 0.49 -0.37 -0.55 8.25 7.28 2zidA1 ILE 176 HA -0.15 -0.04 0.48 -0.75 4.18 3.71 2zidA1 ILE 176 HB -0.68 0.25 0.16 -0.04 1.89 1.58 2zidA1 ILE 176 HG12 -0.57 0.21 -0.02 -0.04 1.49 1.07 2zidA1 ILE 176 HG13 -0.43 0.01 -0.03 -0.04 1.21 0.73 2zidA1 ILE 176 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.77 2zidA1 ILE 176 HD13 -0.08 -0.04 -0.04 -0.04 0.88 0.69 2zidA1 TYR 177 H -0.45 0.49 -0.11 -0.55 8.29 7.67 2zidA1 TYR 177 HA 0.01 -0.01 0.45 -0.75 4.56 4.26 2zidA1 TYR 177 HB2 -0.03 0.10 0.12 -0.04 3.06 3.21 2zidA1 TYR 177 HB3 0.01 0.06 -0.01 -0.04 2.98 3.01 2zidA1 TYR 177 HD2 -0.01 -0.06 -0.10 -0.04 7.15 6.94 2zidA1 TYR 177 HE2 0.12 -0.05 -0.12 -0.04 6.85 6.75 2zidA1 ASP 178 H 0.03 0.48 -0.15 -0.55 8.40 8.22 2zidA1 ASP 178 HA 0.11 0.10 0.45 -0.75 4.63 4.53 2zidA1 ASP 178 HB2 0.05 0.08 0.15 -0.04 2.71 2.94 2zidA1 ASP 178 HB3 0.07 -0.05 0.01 -0.04 2.70 2.69 2zidA1 MET 179 H 0.07 0.46 -0.24 -0.55 8.47 8.21 2zidA1 MET 179 HA 0.14 0.00 0.43 -0.75 4.52 4.33 2zidA1 MET 179 HB2 0.07 0.02 0.14 -0.04 2.15 2.34 2zidA1 MET 179 HB3 -0.01 0.20 0.20 -0.04 2.03 2.37 2zidA1 MET 179 HG2 0.23 -0.03 -0.03 -0.04 2.63 2.75 2zidA1 MET 179 HG3 -0.00 -0.13 -0.00 -0.04 2.56 2.38 2zidA1 MET 179 HE3 -0.61 0.01 -0.00 -0.04 2.10 1.46 2zidA1 MET 180 H 0.14 0.56 -0.13 -0.55 8.47 8.49 2zidA1 MET 180 HA 0.40 -0.03 0.39 -0.75 4.52 4.52 2zidA1 MET 180 HB2 0.17 0.16 0.14 -0.04 2.15 2.59 2zidA1 MET 180 HB3 0.13 -0.06 -0.01 -0.04 2.03 2.06 2zidA1 MET 180 HG2 -0.40 -0.10 -0.01 -0.04 2.63 2.08 2zidA1 MET 180 HG3 -0.02 0.24 0.08 -0.04 2.56 2.81 2zidA1 MET 180 HE3 -0.33 -0.02 -0.07 -0.04 2.10 1.64 2zidA1 ASN 181 H 0.21 0.55 -0.30 -0.55 8.53 8.44 2zidA1 ASN 181 HA 0.16 0.00 0.46 -0.75 4.76 4.63 2zidA1 ASN 181 HB2 0.14 0.10 0.17 -0.04 2.88 3.25 2zidA1 ASN 181 HB3 0.11 -0.05 0.06 -0.04 2.79 2.87 2zidA1 ASN 181 HD21 0.09 0.55 0.22 -0.04 7.03 7.85 2zidA1 ASN 181 HD22 0.12 -0.10 -0.00 -0.04 7.74 7.71 2zidA1 PHE 182 H 0.29 0.35 -0.41 -0.55 8.34 8.02 2zidA1 PHE 182 HA -0.05 0.03 0.43 -0.75 4.62 4.27 2zidA1 PHE 182 HB2 -0.05 -0.02 0.13 -0.04 3.15 3.17 2zidA1 PHE 182 HB3 -0.06 0.31 0.25 -0.04 3.06 3.52 2zidA1 PHE 182 HD2 -0.68 0.04 -0.03 -0.04 7.28 6.56 2zidA1 PHE 182 HE2 -0.81 -0.03 -0.02 -0.04 7.38 6.48 2zidA1 PHE 182 HZ -0.37 -0.04 0.00 -0.04 7.32 6.88 2zidA1 TRP 183 H 0.41 0.39 -0.15 -0.55 7.97 8.07 2zidA1 TRP 183 HA -0.16 0.04 0.49 -0.75 4.62 4.23 2zidA1 TRP 183 HB2 0.36 0.12 0.16 -0.04 3.23 3.82 2zidA1 TRP 183 HB3 0.10 -0.05 -0.00 -0.04 3.23 3.24 2zidA1 TRP 183 HD1 0.37 0.07 -0.03 -0.04 7.22 7.58 2zidA1 TRP 183 HE1 0.42 0.42 0.15 -0.04 10.20 11.15 2zidA1 TRP 183 HE3 0.00 0.02 0.02 -0.04 7.59 7.59 2zidA1 TRP 183 HZ2 0.43 -0.03 -0.07 -0.04 7.44 7.72 2zidA1 TRP 183 HZ3 0.02 0.00 -0.06 -0.04 7.13 7.05 2zidA1 TRP 183 HH2 0.11 -0.10 -0.11 -0.04 7.19 7.06 2zidA1 ILE 184 H 0.27 0.64 -0.00 -0.55 8.25 8.60 2zidA1 ILE 184 HA -0.02 -0.02 0.37 -0.75 4.18 3.75 2zidA1 ILE 184 HB 0.02 0.05 0.12 -0.04 1.89 2.04 2zidA1 ILE 184 HG12 0.05 -0.06 -0.06 -0.04 1.49 1.39 2zidA1 ILE 184 HG13 0.38 0.22 0.02 -0.04 1.21 1.79 2zidA1 ILE 184 HG23 -0.49 0.02 -0.16 -0.04 0.93 0.25 2zidA1 ILE 184 HD13 0.18 -0.01 -0.26 -0.04 0.88 0.76 2zidA1 ASP 185 H -0.03 0.54 -0.34 -0.55 8.40 8.02 2zidA1 ASP 185 HA -0.02 0.03 0.36 -0.75 4.63 4.25 2zidA1 ASP 185 HB2 -0.15 0.14 0.11 -0.04 2.71 2.77 2zidA1 ASP 185 HB3 -0.07 -0.09 0.09 -0.04 2.70 2.59 2zidA1 LYS 186 H -0.13 0.41 -0.56 -0.55 8.42 7.59 2zidA1 LYS 186 HA -0.13 0.08 0.67 -0.75 4.32 4.18 2zidA1 LYS 186 HB2 -0.03 0.09 0.11 -0.04 1.87 2.00 2zidA1 LYS 186 HB3 -0.09 -0.11 0.13 -0.04 1.79 1.69 2zidA1 LYS 186 HG2 -0.42 -0.05 0.00 -0.04 1.46 0.95 2zidA1 LYS 186 HG3 -0.68 0.32 0.08 -0.04 1.46 1.14 2zidA1 LYS 186 HD2 -1.49 -0.04 -0.04 -0.04 1.69 0.09 2zidA1 LYS 186 HD3 -0.95 -0.04 0.00 -0.04 1.68 0.65 2zidA1 LYS 186 HE2 -0.28 -0.11 -0.03 -0.04 2.99 2.53 2zidA1 LYS 186 HE3 -0.12 0.03 0.00 -0.04 2.99 2.86 2zidA1 GLY 187 H -0.03 0.53 -0.20 -0.55 8.43 8.18 2zidA1 GLY 187 HA2 -0.03 0.07 0.31 -0.51 4.01 3.85 2zidA1 GLY 187 HA3 -0.03 0.08 0.64 -0.51 4.01 4.19 2zidA1 ILE 188 H -0.01 0.14 0.06 -0.55 8.25 7.89 2zidA1 ILE 188 HA -0.05 0.03 0.56 -0.75 4.18 3.97 2zidA1 ILE 188 HB -0.19 0.07 0.28 -0.04 1.89 2.01 2zidA1 ILE 188 HG12 -0.06 0.11 -0.11 -0.04 1.49 1.39 2zidA1 ILE 188 HG13 -0.25 -0.02 -0.21 -0.04 1.21 0.70 2zidA1 ILE 188 HG23 0.07 -0.00 0.00 -0.04 0.93 0.96 2zidA1 ILE 188 HD13 -0.60 0.01 -0.11 -0.04 0.88 0.14 2zidA1 GLY 189 H -0.09 0.59 0.29 -0.55 8.43 8.67 2zidA1 GLY 189 HA2 -0.07 0.25 0.74 -0.51 4.01 4.42 2zidA1 GLY 189 HA3 -0.07 -0.04 0.27 -0.51 4.01 3.66 2zidA1 GLY 190 H -0.24 0.19 0.05 -0.55 8.43 7.87 2zidA1 GLY 190 HA2 -0.24 0.00 0.20 -0.51 4.01 3.46 2zidA1 GLY 190 HA3 -0.12 0.36 0.73 -0.51 4.01 4.48 2zidA1 PHE 191 H -0.16 0.42 0.30 -0.55 8.34 8.35 2zidA1 PHE 191 HA -0.13 0.29 1.02 -0.75 4.62 5.05 2zidA1 PHE 191 HB2 -0.28 -0.03 0.00 -0.04 3.15 2.80 2zidA1 PHE 191 HB3 -0.15 -0.04 -0.13 -0.04 3.06 2.70 2zidA1 PHE 191 HD2 -0.13 0.02 -0.13 -0.04 7.28 7.00 2zidA1 PHE 191 HE2 0.09 -0.00 -0.08 -0.04 7.38 7.35 2zidA1 PHE 191 HZ 0.20 0.15 0.05 -0.04 7.32 7.68 2zidA1 ARG 192 H -0.04 0.71 0.31 -0.55 8.46 8.88 2zidA1 ARG 192 HA -0.45 0.27 0.84 -0.75 4.34 4.25 2zidA1 ARG 192 HB2 -0.86 0.04 -0.09 -0.04 1.90 0.95 2zidA1 ARG 192 HB3 -0.49 -0.05 0.07 -0.04 1.80 1.29 2zidA1 ARG 192 HG2 -0.81 0.09 -0.09 -0.04 1.67 0.82 2zidA1 ARG 192 HG3 -2.79 -0.00 -0.14 -0.04 1.67 -1.30 2zidA1 ARG 192 HD2 0.00 -0.04 -0.15 -0.04 3.22 2.99 2zidA1 ARG 192 HD3 -0.17 -0.05 -0.67 -0.04 3.22 2.29 2zidA1 MET 193 H -0.29 0.72 0.27 -0.55 8.47 8.61 2zidA1 MET 193 HA -0.08 0.23 1.07 -0.75 4.52 4.99 2zidA1 MET 193 HB2 -0.20 -0.12 0.16 -0.04 2.15 1.94 2zidA1 MET 193 HB3 -0.14 0.02 0.01 -0.04 2.03 1.89 2zidA1 MET 193 HG2 -0.16 0.01 -0.21 -0.04 2.63 2.23 2zidA1 MET 193 HG3 -0.21 0.07 -0.28 -0.04 2.56 2.11 2zidA1 MET 193 HE3 -0.32 0.03 -0.12 -0.04 2.10 1.65 2zidA1 ASP 194 H 0.03 0.65 0.32 -0.55 8.40 8.85 2zidA1 ASP 194 HA 0.10 -0.03 0.44 -0.75 4.63 4.39 2zidA1 ASP 194 HB2 0.24 0.06 0.04 -0.04 2.71 3.01 2zidA1 ASP 194 HB3 0.07 -0.09 0.27 -0.04 2.70 2.91 2zidA1 VAL 195 H 0.10 0.13 0.27 -0.55 8.24 8.19 2zidA1 VAL 195 HA 0.11 0.14 0.44 -0.75 4.13 4.06 2zidA1 VAL 195 HB 0.14 -0.03 0.19 -0.04 2.12 2.38 2zidA1 VAL 195 HG13 0.19 -0.00 0.02 -0.04 0.97 1.14 2zidA1 VAL 195 HG23 0.20 -0.01 -0.25 -0.04 0.95 0.84 2zidA1 ILE 196 H -0.05 0.26 -0.40 -0.55 8.25 7.51 2zidA1 ILE 196 HA -0.17 0.10 0.29 -0.75 4.18 3.65 2zidA1 ILE 196 HB -0.14 0.01 -0.07 -0.04 1.89 1.65 2zidA1 ILE 196 HG12 -0.14 0.06 -0.07 -0.04 1.49 1.29 2zidA1 ILE 196 HG13 -0.17 -0.02 -0.05 -0.04 1.21 0.93 2zidA1 ILE 196 HG23 -0.19 0.02 -0.20 -0.04 0.93 0.52 2zidA1 ILE 196 HD13 -0.27 0.00 -0.02 -0.04 0.88 0.55 2zidA1 ASP 197 H -0.03 0.18 -0.31 -0.55 8.40 7.70 2zidA1 ASP 197 HA -0.01 0.17 0.47 -0.75 4.63 4.51 2zidA1 ASP 197 HB2 0.13 -0.02 0.14 -0.04 2.71 2.91 2zidA1 ASP 197 HB3 0.09 0.07 0.01 -0.04 2.70 2.83 2zidA1 MET 198 H -0.07 0.42 -0.57 -0.55 8.47 7.70 2zidA1 MET 198 HA -0.08 0.20 0.78 -0.75 4.52 4.68 2zidA1 MET 198 HB2 -0.01 0.25 0.13 -0.04 2.15 2.48 2zidA1 MET 198 HB3 -0.07 -0.01 0.05 -0.04 2.03 1.97 2zidA1 MET 198 HG2 -0.20 -0.03 -0.12 -0.04 2.63 2.24 2zidA1 MET 198 HG3 -0.04 -0.13 -0.12 -0.04 2.56 2.23 2zidA1 MET 198 HE3 -0.52 0.00 -0.01 -0.04 2.10 1.53 2zidA1 ILE 199 H -0.22 0.38 -0.01 -0.55 8.25 7.85 2zidA1 ILE 199 HA -0.27 0.11 0.41 -0.75 4.18 3.68 2zidA1 ILE 199 HB -1.45 0.01 0.12 -0.04 1.89 0.54 2zidA1 ILE 199 HG12 -0.34 0.35 0.16 -0.04 1.49 1.62 2zidA1 ILE 199 HG13 -0.14 -0.04 -0.20 -0.04 1.21 0.79 2zidA1 ILE 199 HG23 -1.07 0.00 0.03 -0.04 0.93 -0.15 2zidA1 ILE 199 HD13 -0.63 -0.01 -0.05 -0.04 0.88 0.16 2zidA1 GLY 200 H -0.03 0.07 -0.69 -0.55 8.43 7.23 2zidA1 GLY 200 HA2 0.19 0.19 0.59 -0.51 4.01 4.48 2zidA1 GLY 200 HA3 0.01 -0.17 0.18 -0.51 4.01 3.52 2zidA1 LYS 201 H 0.06 0.32 -0.34 -0.55 8.42 7.90 2zidA1 LYS 201 HA 0.05 0.11 0.28 -0.75 4.32 4.01 2zidA1 LYS 201 HB2 0.15 -0.06 0.13 -0.04 1.87 2.04 2zidA1 LYS 201 HB3 0.03 0.12 0.25 -0.04 1.79 2.14 2zidA1 LYS 201 HG2 0.15 -0.06 0.04 -0.04 1.46 1.55 2zidA1 LYS 201 HG3 0.18 -0.09 -0.08 -0.04 1.46 1.42 2zidA1 LYS 201 HD2 0.30 -0.11 0.02 -0.04 1.69 1.86 2zidA1 LYS 201 HD3 0.11 0.12 0.05 -0.04 1.68 1.92 2zidA1 LYS 201 HE2 0.23 -0.06 0.09 -0.04 2.99 3.21 2zidA1 LYS 201 HE3 0.21 -0.03 0.06 -0.04 2.99 3.19 2zidA1 ILE 202 H 0.09 0.82 0.13 -0.55 8.25 8.74 2zidA1 ILE 202 HA 0.12 0.15 0.72 -0.75 4.18 4.41 2zidA1 ILE 202 HB 0.08 -0.03 0.18 -0.04 1.89 2.08 2zidA1 ILE 202 HG12 0.11 0.06 -0.03 -0.04 1.49 1.59 2zidA1 ILE 202 HG13 0.09 0.17 -0.41 -0.04 1.21 1.02 2zidA1 ILE 202 HG23 0.09 -0.07 0.02 -0.04 0.93 0.92 2zidA1 ILE 202 HD13 0.06 -0.02 0.00 -0.04 0.88 0.89 2zidA1 PRO 203 HA 0.10 0.05 0.40 -0.51 4.44 4.48 2zidA1 PRO 203 HB2 0.33 0.05 -0.06 -0.04 2.28 2.56 2zidA1 PRO 203 HB3 -0.02 0.04 0.04 -0.04 2.02 2.03 2zidA1 PRO 203 HG2 0.21 -0.02 0.05 -0.04 2.03 2.23 2zidA1 PRO 203 HG3 0.12 0.08 -0.00 -0.04 2.03 2.19 2zidA1 PRO 203 HD2 0.14 0.20 0.02 -0.04 3.68 4.00 2zidA1 PRO 203 HD3 0.15 0.15 -0.08 -0.04 3.65 3.82 2zidA1 ALA 204 H 0.13 0.16 -0.16 -0.55 8.40 7.98 2zidA1 ALA 204 HA 0.05 0.06 0.33 -0.75 4.34 4.03 2zidA1 ALA 204 HB3 0.08 0.02 0.05 -0.04 1.41 1.51 2zidA1 GLN 205 H 0.08 0.29 -0.44 -0.55 8.47 7.85 2zidA1 GLN 205 HA 0.15 0.19 0.81 -0.75 4.36 4.76 2zidA1 GLN 205 HB2 0.09 0.03 0.08 -0.04 2.15 2.31 2zidA1 GLN 205 HB3 0.09 0.01 0.15 -0.04 2.02 2.24 2zidA1 GLN 205 HG2 0.08 0.04 -0.03 -0.04 2.40 2.45 2zidA1 GLN 205 HG3 0.08 -0.09 -0.14 -0.04 2.39 2.19 2zidA1 GLN 205 HE21 0.05 0.01 -0.00 -0.04 6.97 6.99 2zidA1 GLN 205 HE22 0.06 -0.03 -0.03 -0.04 7.69 7.66 2zidA1 HIS 206 H -0.04 0.72 -0.15 -0.55 8.41 8.39 2zidA1 HIS 206 HA 0.11 -0.03 0.28 -0.75 4.63 4.24 2zidA1 HIS 206 HB2 0.05 0.22 -0.07 -0.04 3.26 3.43 2zidA1 HIS 206 HB3 0.06 -0.07 0.20 -0.04 3.20 3.34 2zidA1 HIS 206 HD2 0.08 -0.03 -0.06 -0.04 6.97 6.91 2zidA1 HIS 206 HE1 0.05 0.02 -0.00 -0.04 7.75 7.78 2zidA1 ILE 207 H 0.10 0.40 -0.32 -0.55 8.25 7.87 2zidA1 ILE 207 HA 0.06 0.16 0.70 -0.75 4.18 4.35 2zidA1 ILE 207 HB 0.07 -0.08 0.13 -0.04 1.89 1.97 2zidA1 ILE 207 HG12 0.06 0.05 -0.06 -0.04 1.49 1.50 2zidA1 ILE 207 HG13 0.08 0.12 -0.18 -0.04 1.21 1.19 2zidA1 ILE 207 HG23 0.04 0.02 -0.23 -0.04 0.93 0.71 2zidA1 ILE 207 HD13 0.05 -0.01 0.01 -0.04 0.88 0.89 2zidA1 VAL 208 H -0.01 0.20 0.02 -0.55 8.24 7.90 2zidA1 VAL 208 HA -0.10 0.13 0.90 -0.75 4.13 4.31 2zidA1 VAL 208 HB -0.19 -0.09 0.17 -0.04 2.12 1.97 2zidA1 VAL 208 HG13 -0.76 -0.00 -0.06 -0.04 0.97 0.11 2zidA1 VAL 208 HG23 -0.10 0.04 -0.21 -0.04 0.95 0.64 2zidA1 SER 209 H -0.09 0.09 0.11 -0.55 8.46 8.02 2zidA1 SER 209 HA -0.05 0.29 0.69 -0.75 4.49 4.66 2zidA1 SER 209 HB2 -0.00 0.05 0.06 -0.04 3.95 4.01 2zidA1 SER 209 HB3 0.04 -0.04 0.04 -0.04 3.93 3.93 2zidA1 ASN 210 H 0.02 0.32 0.23 -0.55 8.53 8.55 2zidA1 ASN 210 HA 0.00 -0.03 0.33 -0.75 4.76 4.31 2zidA1 ASN 210 HB2 0.04 0.16 -0.18 -0.04 2.88 2.86 2zidA1 ASN 210 HB3 0.04 0.02 0.17 -0.04 2.79 2.99 2zidA1 ASN 210 HD21 0.12 0.43 -0.00 -0.04 7.03 7.54 2zidA1 ASN 210 HD22 0.07 0.01 -0.08 -0.04 7.74 7.71 2zidA1 GLY 211 H -0.01 -0.02 -0.33 -0.55 8.43 7.52 2zidA1 GLY 211 HA2 0.02 0.12 0.26 -0.51 4.01 3.90 2zidA1 GLY 211 HA3 0.01 0.41 0.16 -0.51 4.01 4.08 2zidA1 PRO 212 HA 0.00 0.13 0.46 -0.51 4.44 4.52 2zidA1 PRO 212 HB2 -0.00 0.03 0.01 -0.04 2.28 2.27 2zidA1 PRO 212 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 2zidA1 PRO 212 HG2 0.01 -0.00 0.07 -0.04 2.03 2.07 2zidA1 PRO 212 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 2zidA1 PRO 212 HD2 0.03 0.21 0.20 -0.04 3.68 4.07 2zidA1 PRO 212 HD3 0.02 0.16 0.16 -0.04 3.65 3.95 2zidA1 LYS 213 H -0.08 0.19 -0.21 -0.55 8.42 7.77 2zidA1 LYS 213 HA -0.20 0.21 0.77 -0.75 4.32 4.35 2zidA1 LYS 213 HB2 -0.33 0.06 -0.02 -0.04 1.87 1.54 2zidA1 LYS 213 HB3 -0.81 -0.01 0.08 -0.04 1.79 1.02 2zidA1 LYS 213 HG2 -0.05 -0.05 -0.12 -0.04 1.46 1.20 2zidA1 LYS 213 HG3 -0.01 0.04 -0.03 -0.04 1.46 1.43 2zidA1 LYS 213 HD2 -0.08 0.01 -0.01 -0.04 1.69 1.57 2zidA1 LYS 213 HD3 -0.10 0.04 -0.05 -0.04 1.68 1.53 2zidA1 LYS 213 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 2zidA1 LYS 213 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 2zidA1 LEU 214 H -0.12 0.36 -0.42 -0.55 8.37 7.64 2zidA1 LEU 214 HA -0.09 0.04 0.19 -0.75 4.35 3.74 2zidA1 LEU 214 HB2 -0.10 -0.12 0.02 -0.04 1.64 1.39 2zidA1 LEU 214 HB3 -0.20 0.20 0.02 -0.04 1.64 1.61 2zidA1 LEU 214 HG -0.52 0.07 -0.42 -0.04 1.64 0.72 2zidA1 LEU 214 HD13 -0.09 -0.05 -0.08 -0.04 0.93 0.68 2zidA1 LEU 214 HD23 -0.12 -0.01 -0.00 -0.04 0.89 0.72 2zidA1 HIS 215 H -0.10 0.24 -0.17 -0.55 8.41 7.84 2zidA1 HIS 215 HA 0.04 0.06 0.43 -0.75 4.63 4.40 2zidA1 HIS 215 HB2 -0.05 0.04 0.00 -0.04 3.26 3.21 2zidA1 HIS 215 HB3 -0.03 0.13 -0.01 -0.04 3.20 3.25 2zidA1 HIS 215 HD2 -0.10 0.07 -0.03 -0.04 6.97 6.86 2zidA1 HIS 215 HE1 -1.43 0.00 -0.12 -0.04 7.75 6.16 2zidA1 ALA 216 H -0.06 0.13 -0.42 -0.55 8.40 7.51 2zidA1 ALA 216 HA 0.04 0.11 0.43 -0.75 4.34 4.17 2zidA1 ALA 216 HB3 -0.10 0.05 0.08 -0.04 1.41 1.40 2zidA1 TYR 217 H -0.12 0.50 -0.15 -0.55 8.29 7.97 2zidA1 TYR 217 HA 0.20 0.04 0.42 -0.75 4.56 4.46 2zidA1 TYR 217 HB2 0.04 0.11 0.08 -0.04 3.06 3.24 2zidA1 TYR 217 HB3 0.31 -0.06 -0.02 -0.04 2.98 3.16 2zidA1 TYR 217 HD2 0.12 -0.07 -0.17 -0.04 7.15 6.99 2zidA1 TYR 217 HE2 0.15 0.01 -0.06 -0.04 6.85 6.92 2zidA1 LEU 218 H 0.13 0.41 -0.15 -0.55 8.37 8.21 2zidA1 LEU 218 HA 0.15 -0.04 0.39 -0.75 4.35 4.10 2zidA1 LEU 218 HB2 0.15 0.12 0.10 -0.04 1.64 1.97 2zidA1 LEU 218 HB3 0.17 0.02 -0.03 -0.04 1.64 1.76 2zidA1 LEU 218 HG 0.03 0.16 -0.00 -0.04 1.64 1.78 2zidA1 LEU 218 HD13 0.18 -0.03 -0.13 -0.04 0.93 0.91 2zidA1 LEU 218 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.76 2zidA1 LYS 219 H 0.11 0.48 -0.24 -0.55 8.42 8.21 2zidA1 LYS 219 HA 0.06 0.33 0.56 -0.75 4.32 4.51 2zidA1 LYS 219 HB2 0.07 0.01 0.20 -0.04 1.87 2.10 2zidA1 LYS 219 HB3 0.05 -0.06 0.04 -0.04 1.79 1.78 2zidA1 LYS 219 HG2 0.10 0.30 0.06 -0.04 1.46 1.87 2zidA1 LYS 219 HG3 0.11 0.01 0.06 -0.04 1.46 1.59 2zidA1 LYS 219 HD2 0.06 -0.13 -0.07 -0.04 1.69 1.51 2zidA1 LYS 219 HD3 0.05 -0.06 0.01 -0.04 1.68 1.64 2zidA1 LYS 219 HE2 0.05 -0.04 -0.03 -0.04 2.99 2.92 2zidA1 LYS 219 HE3 0.03 -0.13 -0.03 -0.04 2.99 2.82 2zidA1 GLU 220 H 0.10 0.47 -0.19 -0.55 8.60 8.43 2zidA1 GLU 220 HA -0.03 0.02 0.44 -0.75 4.29 3.97 2zidA1 GLU 220 HB2 0.14 0.03 0.11 -0.04 2.09 2.33 2zidA1 GLU 220 HB3 0.23 0.09 0.20 -0.04 1.99 2.46 2zidA1 GLU 220 HG2 0.03 -0.02 -0.23 -0.04 2.34 2.08 2zidA1 GLU 220 HG3 0.08 -0.02 0.01 -0.04 2.34 2.36 2zidA1 MET 221 H 0.02 0.68 -0.11 -0.55 8.47 8.51 2zidA1 MET 221 HA -1.09 -0.02 0.37 -0.75 4.52 3.02 2zidA1 MET 221 HB2 0.28 -0.01 0.05 -0.04 2.15 2.44 2zidA1 MET 221 HB3 0.10 0.13 0.15 -0.04 2.03 2.37 2zidA1 MET 221 HG2 0.17 -0.02 -0.27 -0.04 2.63 2.47 2zidA1 MET 221 HG3 0.24 -0.06 -0.05 -0.04 2.56 2.66 2zidA1 MET 221 HE3 0.29 -0.01 -0.09 -0.04 2.10 2.25 2zidA1 ASN 222 H -0.18 0.70 -0.15 -0.55 8.53 8.35 2zidA1 ASN 222 HA -1.58 -0.16 0.39 -0.75 4.76 2.66 2zidA1 ASN 222 HB2 -0.16 0.06 0.17 -0.04 2.88 2.91 2zidA1 ASN 222 HB3 -0.14 0.19 0.30 -0.04 2.79 3.10 2zidA1 ASN 222 HD21 0.12 -0.05 -0.14 -0.04 7.03 6.92 2zidA1 ASN 222 HD22 0.19 0.32 -0.16 -0.04 7.74 8.05 2zidA1 ALA 223 H -0.20 0.62 -0.10 -0.55 8.40 8.17 2zidA1 ALA 223 HA -0.15 0.02 0.39 -0.75 4.34 3.84 2zidA1 ALA 223 HB3 -0.10 0.01 0.09 -0.04 1.41 1.37 2zidA1 ALA 224 H -0.30 0.44 -0.30 -0.55 8.40 7.69 2zidA1 ALA 224 HA -0.09 0.08 0.60 -0.75 4.34 4.18 2zidA1 ALA 224 HB3 -0.32 -0.03 0.09 -0.04 1.41 1.11 2zidA1 SER 225 H -0.24 0.31 -0.40 -0.55 8.46 7.58 2zidA1 SER 225 HA 0.06 0.18 0.83 -0.75 4.49 4.81 2zidA1 SER 225 HB2 0.19 -0.07 -0.02 -0.04 3.95 4.01 2zidA1 SER 225 HB3 0.07 0.06 -0.15 -0.04 3.93 3.87 2zidA1 PHE 226 H 0.12 0.12 0.09 -0.55 8.34 8.11 2zidA1 PHE 226 HA 0.14 0.07 0.33 -0.75 4.62 4.42 2zidA1 PHE 226 HB2 0.14 -0.01 -0.03 -0.04 3.15 3.21 2zidA1 PHE 226 HB3 0.26 -0.07 0.00 -0.04 3.06 3.22 2zidA1 PHE 226 HD2 0.08 -0.00 -0.22 -0.04 7.28 7.10 2zidA1 PHE 226 HE2 0.01 0.10 -0.09 -0.04 7.38 7.36 2zidA1 PHE 226 HZ 0.01 0.06 -0.08 -0.04 7.32 7.27 2zidA1 GLY 227 H -0.46 0.47 -0.11 -0.55 8.43 7.77 2zidA1 GLY 227 HA2 0.04 0.03 0.31 -0.51 4.01 3.88 2zidA1 GLY 227 HA3 -0.14 0.09 0.18 -0.51 4.01 3.64 2zidA1 GLN 228 H 0.06 0.21 -0.19 -0.55 8.47 8.00 2zidA1 GLN 228 HA -0.00 0.05 0.42 -0.75 4.36 4.08 2zidA1 GLN 228 HB2 -0.07 0.04 -0.01 -0.04 2.15 2.08 2zidA1 GLN 228 HB3 -0.12 -0.06 0.09 -0.04 2.02 1.89 2zidA1 GLN 228 HG2 -0.04 -0.03 0.01 -0.04 2.40 2.30 2zidA1 GLN 228 HG3 -0.02 0.06 0.02 -0.04 2.39 2.42 2zidA1 GLN 228 HE21 -0.02 -0.06 0.01 -0.04 6.97 6.86 2zidA1 GLN 228 HE22 -0.03 -0.02 0.01 -0.04 7.69 7.61 2zidA1 HIS 229 H 0.31 0.35 -0.59 -0.55 8.41 7.94 2zidA1 HIS 229 HA 0.10 0.14 0.80 -0.75 4.63 4.91 2zidA1 HIS 229 HB2 0.17 0.05 0.03 -0.04 3.26 3.47 2zidA1 HIS 229 HB3 0.12 -0.12 0.07 -0.04 3.20 3.23 2zidA1 HIS 229 HD2 0.06 0.01 -0.05 -0.04 6.97 6.94 2zidA1 HIS 229 HE1 0.06 0.02 -0.08 -0.04 7.75 7.70 2zidA1 ASP 230 H 0.27 0.12 0.01 -0.55 8.40 8.25 2zidA1 ASP 230 HA 0.23 0.27 0.87 -0.75 4.63 5.25 2zidA1 ASP 230 HB2 0.23 0.05 -0.03 -0.04 2.71 2.92 2zidA1 ASP 230 HB3 0.26 -0.03 0.19 -0.04 2.70 3.08 2zidA1 LEU 231 H 0.25 0.27 -0.22 -0.55 8.37 8.13 2zidA1 LEU 231 HA 0.44 0.27 0.86 -0.75 4.35 5.17 2zidA1 LEU 231 HB2 0.08 -0.06 -0.18 -0.04 1.64 1.43 2zidA1 LEU 231 HB3 0.03 0.01 -0.30 -0.04 1.64 1.33 2zidA1 LEU 231 HG 0.24 -0.03 -0.19 -0.04 1.64 1.61 2zidA1 LEU 231 HD13 -0.00 -0.03 -0.17 -0.04 0.93 0.68 2zidA1 LEU 231 HD23 0.11 0.03 -0.28 -0.04 0.89 0.71 2zidA1 LEU 232 H 0.14 0.73 0.39 -0.55 8.37 9.08 2zidA1 LEU 232 HA -0.91 0.17 0.82 -0.75 4.35 3.67 2zidA1 LEU 232 HB2 -0.54 0.04 -0.00 -0.04 1.64 1.09 2zidA1 LEU 232 HB3 -0.10 -0.05 0.05 -0.04 1.64 1.50 2zidA1 LEU 232 HG -1.17 0.07 -0.11 -0.04 1.64 0.38 2zidA1 LEU 232 HD13 -0.25 0.00 -0.16 -0.04 0.93 0.47 2zidA1 LEU 232 HD23 -0.35 -0.02 -0.50 -0.04 0.89 -0.03 2zidA1 THR 233 H -0.57 0.27 0.15 -0.55 8.28 7.58 2zidA1 THR 233 HA -0.34 0.28 1.10 -0.75 4.39 4.67 2zidA1 THR 233 HB -0.51 -0.03 -0.00 -0.04 4.32 3.74 2zidA1 THR 233 HG23 -1.06 -0.00 -0.17 -0.04 1.22 -0.05 2zidA1 VAL 234 H -0.39 0.61 0.27 -0.55 8.24 8.18 2zidA1 VAL 234 HA -0.49 0.46 0.92 -0.75 4.13 4.27 2zidA1 VAL 234 HB -0.50 0.09 -0.24 -0.04 2.12 1.43 2zidA1 VAL 234 HG13 -0.60 -0.02 -0.05 -0.04 0.97 0.26 2zidA1 VAL 234 HG23 -1.53 -0.02 -0.44 -0.04 0.95 -1.08 2zidA1 GLY 235 H -0.46 0.56 0.34 -0.55 8.43 8.32 2zidA1 GLY 235 HA2 -0.32 0.03 0.92 -0.51 4.01 4.12 2zidA1 GLY 235 HA3 -0.36 0.05 0.30 -0.51 4.01 3.50 2zidA1 GLN 236 H -0.13 0.78 0.31 -0.55 8.47 8.88 2zidA1 GLN 236 HA 0.15 0.12 0.69 -0.75 4.36 4.56 2zidA1 GLN 236 HB2 0.17 0.08 0.03 -0.04 2.15 2.39 2zidA1 GLN 236 HB3 0.09 -0.17 0.37 -0.04 2.02 2.26 2zidA1 GLN 236 HG2 0.25 -0.06 -0.22 -0.04 2.40 2.32 2zidA1 GLN 236 HG3 0.31 0.11 -0.05 -0.04 2.39 2.72 2zidA1 GLN 236 HE21 0.21 0.03 -0.04 -0.04 6.97 7.12 2zidA1 GLN 236 HE22 0.31 0.08 -0.08 -0.04 7.69 7.96 2zidA1 THR 237 H 0.06 0.61 0.20 -0.55 8.28 8.60 2zidA1 THR 237 HA 0.10 0.02 1.01 -0.75 4.39 4.75 2zidA1 THR 237 HB 0.13 -0.06 -0.05 -0.04 4.32 4.30 2zidA1 THR 237 HG23 -0.46 -0.01 -0.33 -0.04 1.22 0.38 2zidA1 TRP 238 H 0.36 0.14 0.03 -0.55 7.97 7.95 2zidA1 TRP 238 HA 0.19 0.09 0.48 -0.75 4.62 4.62 2zidA1 TRP 238 HB2 -0.08 -0.05 0.08 -0.04 3.23 3.14 2zidA1 TRP 238 HB3 -0.06 0.10 -0.03 -0.04 3.23 3.20 2zidA1 TRP 238 HD1 -0.23 -0.08 -0.06 -0.04 7.22 6.81 2zidA1 TRP 238 HE1 -0.63 -0.03 -0.08 -0.04 10.20 9.43 2zidA1 TRP 238 HE3 -0.07 0.02 -0.02 -0.04 7.59 7.48 2zidA1 TRP 238 HZ2 -0.50 -0.00 -0.09 -0.04 7.44 6.80 2zidA1 TRP 238 HZ3 -0.00 0.09 -0.07 -0.04 7.13 7.11 2zidA1 TRP 238 HH2 -0.13 0.09 -0.08 -0.04 7.19 7.03 2zidA1 GLY 239 H 0.23 -0.02 -0.18 -0.55 8.43 7.91 2zidA1 GLY 239 HA2 0.20 0.23 0.53 -0.51 4.01 4.46 2zidA1 GLY 239 HA3 0.15 -0.03 0.27 -0.51 4.01 3.89 2zidA1 ALA 240 H 0.24 0.27 -0.64 -0.55 8.40 7.72 2zidA1 ALA 240 HA 0.28 0.06 0.61 -0.75 4.34 4.53 2zidA1 ALA 240 HB3 0.34 0.02 -0.02 -0.04 1.41 1.70 2zidA1 THR 241 H 0.22 0.05 0.21 -0.55 8.28 8.21 2zidA1 THR 241 HA 0.30 0.27 0.81 -0.75 4.39 5.01 2zidA1 THR 241 HB -0.03 0.08 0.16 -0.04 4.32 4.49 2zidA1 THR 241 HG23 0.10 0.05 -0.09 -0.04 1.22 1.25 2zidA1 PRO 242 HA -0.90 0.12 0.43 -0.51 4.44 3.58 2zidA1 PRO 242 HB2 -0.46 0.02 0.07 -0.04 2.28 1.87 2zidA1 PRO 242 HB3 -0.73 0.14 0.04 -0.04 2.02 1.43 2zidA1 PRO 242 HG2 -0.83 0.10 0.03 -0.04 2.03 1.29 2zidA1 PRO 242 HG3 -2.70 0.07 0.01 -0.04 2.03 -0.63 2zidA1 PRO 242 HD2 -0.35 0.10 0.21 -0.04 3.68 3.61 2zidA1 PRO 242 HD3 -0.42 0.15 0.20 -0.04 3.65 3.54 2zidA1 GLU 243 H -0.18 0.12 -0.12 -0.55 8.60 7.88 2zidA1 GLU 243 HA -0.10 0.19 0.39 -0.75 4.29 4.02 2zidA1 GLU 243 HB2 -0.07 -0.07 0.05 -0.04 2.09 1.96 2zidA1 GLU 243 HB3 -0.07 0.07 0.01 -0.04 1.99 1.95 2zidA1 GLU 243 HG2 -0.12 -0.05 0.06 -0.04 2.34 2.19 2zidA1 GLU 243 HG3 -0.07 0.04 0.03 -0.04 2.34 2.29 2zidA1 ILE 244 H -0.02 0.01 -0.24 -0.55 8.25 7.45 2zidA1 ILE 244 HA -0.12 0.12 0.45 -0.75 4.18 3.87 2zidA1 ILE 244 HB 0.14 -0.17 0.17 -0.04 1.89 1.99 2zidA1 ILE 244 HG12 -0.00 0.07 0.02 -0.04 1.49 1.54 2zidA1 ILE 244 HG13 0.02 -0.07 0.06 -0.04 1.21 1.17 2zidA1 ILE 244 HG23 -0.08 0.01 -0.09 -0.04 0.93 0.73 2zidA1 ILE 244 HD13 0.09 0.01 0.06 -0.04 0.88 1.00 2zidA1 ALA 245 H 0.14 0.57 -0.16 -0.55 8.40 8.40 2zidA1 ALA 245 HA 0.51 -0.07 0.34 -0.75 4.34 4.37 2zidA1 ALA 245 HB3 0.42 0.05 0.03 -0.04 1.41 1.87 2zidA1 LYS 246 H 0.02 0.39 -0.33 -0.55 8.42 7.94 2zidA1 LYS 246 HA 0.07 0.11 0.49 -0.75 4.32 4.23 2zidA1 LYS 246 HB2 -0.04 0.09 0.15 -0.04 1.87 2.03 2zidA1 LYS 246 HB3 -0.01 0.05 0.08 -0.04 1.79 1.87 2zidA1 LYS 246 HG2 0.00 0.12 -0.02 -0.04 1.46 1.52 2zidA1 LYS 246 HG3 -0.04 0.14 0.03 -0.04 1.46 1.55 2zidA1 LYS 246 HD2 -0.06 -0.12 0.04 -0.04 1.69 1.50 2zidA1 LYS 246 HD3 -0.03 0.02 0.03 -0.04 1.68 1.66 2zidA1 LYS 246 HE2 -0.06 0.37 -0.05 -0.04 2.99 3.22 2zidA1 LYS 246 HE3 -0.12 -0.15 -0.25 -0.04 2.99 2.44 2zidA1 GLN 247 H -0.09 0.26 -0.25 -0.55 8.47 7.84 2zidA1 GLN 247 HA -0.13 0.04 0.40 -0.75 4.36 3.92 2zidA1 GLN 247 HB2 -0.31 -0.03 0.12 -0.04 2.15 1.89 2zidA1 GLN 247 HB3 -0.44 0.20 0.20 -0.04 2.02 1.94 2zidA1 GLN 247 HG2 -1.97 -0.12 -0.05 -0.04 2.40 0.22 2zidA1 GLN 247 HG3 -0.51 0.04 -0.23 -0.04 2.39 1.64 2zidA1 GLN 247 HE21 -0.14 0.00 -0.01 -0.04 6.97 6.78 2zidA1 GLN 247 HE22 -0.16 0.05 0.00 -0.04 7.69 7.55 2zidA1 TYR 248 H 0.03 0.28 -0.28 -0.55 8.29 7.78 2zidA1 TYR 248 HA 0.11 -0.02 0.39 -0.75 4.56 4.28 2zidA1 TYR 248 HB2 0.07 0.14 0.11 -0.04 3.06 3.35 2zidA1 TYR 248 HB3 0.03 -0.07 -0.18 -0.04 2.98 2.72 2zidA1 TYR 248 HD2 0.12 0.02 -0.13 -0.04 7.15 7.11 2zidA1 TYR 248 HE2 -0.00 -0.06 -0.16 -0.04 6.85 6.58 2zidA1 SER 249 H 0.19 0.67 0.03 -0.55 8.46 8.81 2zidA1 SER 249 HA 0.11 0.41 0.63 -0.75 4.49 4.89 2zidA1 SER 249 HB2 0.23 0.16 0.13 -0.04 3.95 4.42 2zidA1 SER 249 HB3 0.13 -0.17 -0.07 -0.04 3.93 3.78 2zidA1 ASN 250 H 0.08 0.57 -0.11 -0.55 8.53 8.52 2zidA1 ASN 250 HA 0.09 0.03 0.29 -0.75 4.76 4.42 2zidA1 ASN 250 HB2 0.04 0.28 0.09 -0.04 2.88 3.24 2zidA1 ASN 250 HB3 0.01 -0.05 0.11 -0.04 2.79 2.82 2zidA1 ASN 250 HD21 0.01 0.02 0.02 -0.04 7.03 7.03 2zidA1 ASN 250 HD22 0.01 0.09 0.06 -0.04 7.74 7.86 2zidA1 PRO 251 HA 0.02 0.09 0.33 -0.51 4.44 4.36 2zidA1 PRO 251 HB2 0.03 -0.00 -0.01 -0.04 2.28 2.26 2zidA1 PRO 251 HB3 0.12 0.08 0.11 -0.04 2.02 2.29 2zidA1 PRO 251 HG2 0.03 -0.03 0.06 -0.04 2.03 2.04 2zidA1 PRO 251 HG3 0.08 0.04 0.09 -0.04 2.03 2.21 2zidA1 PRO 251 HD2 0.09 -0.01 0.15 -0.04 3.68 3.87 2zidA1 PRO 251 HD3 0.14 0.32 0.24 -0.04 3.65 4.32 2zidA1 VAL 252 H -0.05 0.11 -0.43 -0.55 8.24 7.33 2zidA1 VAL 252 HA -0.27 0.08 0.37 -0.75 4.13 3.57 2zidA1 VAL 252 HB -0.04 -0.02 0.07 -0.04 2.12 2.09 2zidA1 VAL 252 HG13 -0.02 -0.00 -0.00 -0.04 0.97 0.90 2zidA1 VAL 252 HG23 -0.03 0.00 -0.16 -0.04 0.95 0.73 2zidA1 ASN 253 H -0.08 0.60 -0.36 -0.55 8.53 8.15 2zidA1 ASN 253 HA -0.01 0.05 0.60 -0.75 4.76 4.65 2zidA1 ASN 253 HB2 0.01 0.23 0.04 -0.04 2.88 3.12 2zidA1 ASN 253 HB3 0.02 -0.09 0.05 -0.04 2.79 2.73 2zidA1 ASN 253 HD21 -0.05 -0.07 -0.03 -0.04 7.03 6.84 2zidA1 ASN 253 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.67 2zidA1 HIS 254 H -0.25 0.38 -0.35 -0.55 8.41 7.65 2zidA1 HIS 254 HA 0.07 0.07 0.25 -0.75 4.63 4.26 2zidA1 HIS 254 HB2 0.02 0.11 -0.12 -0.04 3.26 3.23 2zidA1 HIS 254 HB3 0.01 -0.07 0.16 -0.04 3.20 3.25 2zidA1 HIS 254 HD2 0.02 0.01 -0.15 -0.04 6.97 6.80 2zidA1 HIS 254 HE1 0.04 -0.05 -0.03 -0.04 7.75 7.67 2zidA1 GLU 255 H 0.11 0.16 -0.28 -0.55 8.60 8.05 2zidA1 GLU 255 HA 0.18 0.14 0.78 -0.75 4.29 4.63 2zidA1 GLU 255 HB2 0.17 0.28 0.13 -0.04 2.09 2.63 2zidA1 GLU 255 HB3 0.24 -0.19 0.07 -0.04 1.99 2.07 2zidA1 GLU 255 HG2 0.17 -0.12 -0.17 -0.04 2.34 2.17 2zidA1 GLU 255 HG3 0.13 0.25 -0.42 -0.04 2.34 2.26 2zidA1 LEU 256 H 0.15 0.58 0.18 -0.55 8.37 8.74 2zidA1 LEU 256 HA 0.03 0.17 0.94 -0.75 4.35 4.74 2zidA1 LEU 256 HB2 -0.05 0.02 -0.14 -0.04 1.64 1.43 2zidA1 LEU 256 HB3 -0.20 0.00 0.07 -0.04 1.64 1.48 2zidA1 LEU 256 HG 0.11 -0.01 -0.17 -0.04 1.64 1.53 2zidA1 LEU 256 HD13 -0.25 -0.05 -0.11 -0.04 0.93 0.48 2zidA1 LEU 256 HD23 0.01 0.04 -0.26 -0.04 0.89 0.64 2zidA1 SER 257 H -0.31 0.27 0.32 -0.55 8.46 8.20 2zidA1 SER 257 HA -0.23 0.16 0.60 -0.75 4.49 4.27 2zidA1 SER 257 HB2 -0.81 0.08 0.12 -0.04 3.95 3.30 2zidA1 SER 257 HB3 -1.88 0.03 0.04 -0.04 3.93 2.08 2zidA1 MET 258 H -0.29 0.35 0.27 -0.55 8.47 8.24 2zidA1 MET 258 HA -0.01 0.16 0.42 -0.75 4.52 4.33 2zidA1 MET 258 HB2 -0.05 0.01 0.02 -0.04 2.15 2.09 2zidA1 MET 258 HB3 0.16 0.25 -0.25 -0.04 2.03 2.14 2zidA1 MET 258 HG2 -0.38 -0.07 -0.25 -0.04 2.63 1.89 2zidA1 MET 258 HG3 -0.38 -0.13 -0.38 -0.04 2.56 1.63 2zidA1 MET 258 HE3 -0.34 0.00 -0.22 -0.04 2.10 1.50 2zidA1 VAL 259 H -0.17 0.39 0.22 -0.55 8.24 8.13 2zidA1 VAL 259 HA -0.52 -0.01 0.83 -0.75 4.13 3.68 2zidA1 VAL 259 HB -0.33 0.00 0.09 -0.04 2.12 1.84 2zidA1 VAL 259 HG13 -0.63 -0.04 -0.24 -0.04 0.97 0.02 2zidA1 VAL 259 HG23 -0.02 -0.00 -0.19 -0.04 0.95 0.69 2zidA1 PHE 260 H -0.33 0.57 0.31 -0.55 8.34 8.33 2zidA1 PHE 260 HA -0.41 0.22 0.77 -0.75 4.62 4.44 2zidA1 PHE 260 HB2 -0.33 -0.21 0.14 -0.04 3.15 2.71 2zidA1 PHE 260 HB3 -1.02 0.06 -0.12 -0.04 3.06 1.94 2zidA1 PHE 260 HD2 -0.56 -0.02 -0.17 -0.04 7.28 6.48 2zidA1 PHE 260 HE2 -1.60 0.03 -0.20 -0.04 7.38 5.56 2zidA1 PHE 260 HZ -1.15 0.02 -0.19 -0.04 7.32 5.96 2zidA1 GLN 261 H -0.31 0.30 0.15 -0.55 8.47 8.07 2zidA1 GLN 261 HA -0.12 0.26 0.86 -0.75 4.36 4.60 2zidA1 GLN 261 HB2 -0.55 0.02 0.04 -0.04 2.15 1.62 2zidA1 GLN 261 HB3 -0.61 0.02 -0.06 -0.04 2.02 1.33 2zidA1 GLN 261 HG2 -2.44 0.09 0.01 -0.04 2.40 0.01 2zidA1 GLN 261 HG3 -0.84 0.03 0.17 -0.04 2.39 1.71 2zidA1 GLN 261 HE21 -0.73 -0.07 -0.03 -0.04 6.97 6.10 2zidA1 GLN 261 HE22 -1.13 0.16 0.03 -0.04 7.69 6.71 2zidA1 PHE 262 H 0.04 0.27 0.12 -0.55 8.34 8.22 2zidA1 PHE 262 HA -0.31 0.24 0.93 -0.75 4.62 4.72 2zidA1 PHE 262 HB2 -0.84 0.07 0.07 -0.04 3.15 2.41 2zidA1 PHE 262 HB3 -0.80 0.01 0.12 -0.04 3.06 2.34 2zidA1 PHE 262 HD2 -0.70 0.07 -0.18 -0.04 7.28 6.43 2zidA1 PHE 262 HE2 -0.34 -0.04 -0.21 -0.04 7.38 6.75 2zidA1 PHE 262 HZ -0.41 -0.05 -0.17 -0.04 7.32 6.65 2zidA1 GLU 263 H -0.03 0.17 -0.15 -0.55 8.60 8.04 2zidA1 GLU 263 HA 0.15 0.12 0.40 -0.75 4.29 4.21 2zidA1 GLU 263 HB2 0.32 0.04 0.11 -0.04 2.09 2.52 2zidA1 GLU 263 HB3 0.22 0.01 0.06 -0.04 1.99 2.24 2zidA1 GLU 263 HG2 0.19 0.02 -0.14 -0.04 2.34 2.37 2zidA1 GLU 263 HG3 0.19 0.01 0.06 -0.04 2.34 2.56 2zidA1 HIS 264 H 0.38 0.13 -0.14 -0.55 8.41 8.23 2zidA1 HIS 264 HA -0.01 0.12 0.45 -0.75 4.63 4.43 2zidA1 HIS 264 HB2 -0.09 0.06 0.03 -0.04 3.26 3.21 2zidA1 HIS 264 HB3 -0.04 0.01 0.06 -0.04 3.20 3.19 2zidA1 HIS 264 HD2 0.32 0.02 -0.03 -0.04 6.97 7.23 2zidA1 HIS 264 HE1 -0.95 0.18 0.12 -0.04 7.75 7.06 2zidA1 ILE 265 H -0.59 0.04 -0.31 -0.55 8.25 6.83 2zidA1 ILE 265 HA 0.08 0.12 0.37 -0.75 4.18 3.99 2zidA1 ILE 265 HB -0.05 0.08 0.04 -0.04 1.89 1.92 2zidA1 ILE 265 HG12 -1.09 -0.08 0.01 -0.04 1.49 0.29 2zidA1 ILE 265 HG13 -0.13 -0.06 -0.07 -0.04 1.21 0.91 2zidA1 ILE 265 HG23 0.06 -0.00 -0.03 -0.04 0.93 0.91 2zidA1 ILE 265 HD13 -0.27 0.02 -0.06 -0.04 0.88 0.53 2zidA1 GLY 266 H 0.06 0.27 -0.61 -0.55 8.43 7.61 2zidA1 GLY 266 HA2 -0.00 -0.01 0.34 -0.51 4.01 3.83 2zidA1 GLY 266 HA3 0.05 0.05 0.29 -0.51 4.01 3.89 2zidA1 LEU 267 H 0.14 0.45 -0.48 -0.55 8.37 7.93 2zidA1 LEU 267 HA 0.01 0.07 0.47 -0.75 4.35 4.15 2zidA1 LEU 267 HB2 0.20 0.17 0.08 -0.04 1.64 2.05 2zidA1 LEU 267 HB3 0.05 -0.11 0.15 -0.04 1.64 1.69 2zidA1 LEU 267 HG 0.03 0.06 0.07 -0.04 1.64 1.76 2zidA1 LEU 267 HD13 -0.15 -0.02 -0.04 -0.04 0.93 0.68 2zidA1 LEU 267 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83 2zidA1 GLN 268 H 0.08 0.42 -0.54 -0.55 8.47 7.87 2zidA1 GLN 268 HA 0.24 0.20 0.58 -0.75 4.36 4.63 2zidA1 GLN 268 HB2 0.02 0.09 0.10 -0.04 2.15 2.31 2zidA1 GLN 268 HB3 -0.05 -0.06 0.15 -0.04 2.02 2.02 2zidA1 GLN 268 HG2 -0.34 0.02 -0.03 -0.04 2.40 2.01 2zidA1 GLN 268 HG3 0.10 0.00 0.04 -0.04 2.39 2.49 2zidA1 GLN 268 HE21 -0.72 -0.00 0.02 -0.04 6.97 6.22 2zidA1 GLN 268 HE22 -2.20 -0.02 -0.01 -0.04 7.69 5.41 2zidA1 HIS 269 H -0.24 0.42 -0.32 -0.55 8.41 7.73 2zidA1 HIS 269 HA 0.09 0.02 0.66 -0.75 4.63 4.64 2zidA1 HIS 269 HB2 0.03 0.18 -0.15 -0.04 3.26 3.28 2zidA1 HIS 269 HB3 0.01 -0.01 -0.28 -0.04 3.20 2.88 2zidA1 HIS 269 HD2 0.02 -0.07 -0.12 -0.04 6.97 6.75 2zidA1 HIS 269 HE1 0.07 -0.22 -0.01 -0.04 7.75 7.55 2zidA1 LYS 270 H 0.16 0.52 0.11 -0.55 8.42 8.66 2zidA1 LYS 270 HA 0.09 0.02 0.38 -0.75 4.32 4.06 2zidA1 LYS 270 HB2 0.09 -0.03 0.05 -0.04 1.87 1.94 2zidA1 LYS 270 HB3 0.07 0.03 -0.02 -0.04 1.79 1.84 2zidA1 LYS 270 HG2 0.04 -0.04 0.00 -0.04 1.46 1.42 2zidA1 LYS 270 HG3 0.04 0.14 -0.03 -0.04 1.46 1.57 2zidA1 LYS 270 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 2zidA1 LYS 270 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 2zidA1 LYS 270 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.89 2zidA1 LYS 270 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2zidA1 PRO 271 HA 0.18 0.04 0.51 -0.51 4.44 4.65 2zidA1 PRO 271 HB2 0.07 -0.02 0.01 -0.04 2.28 2.30 2zidA1 PRO 271 HB3 0.06 0.04 0.13 -0.04 2.02 2.21 2zidA1 PRO 271 HG2 0.06 0.00 0.11 -0.04 2.03 2.16 2zidA1 PRO 271 HG3 0.05 0.00 0.09 -0.04 2.03 2.13 2zidA1 PRO 271 HD2 0.06 0.03 0.22 -0.04 3.68 3.95 2zidA1 PRO 271 HD3 0.05 0.18 0.21 -0.04 3.65 4.05 2zidA1 GLU 272 H 0.15 0.12 0.18 -0.55 8.60 8.50 2zidA1 GLU 272 HA 0.06 -0.04 0.31 -0.75 4.29 3.86 2zidA1 GLU 272 HB2 0.05 0.32 0.19 -0.04 2.09 2.61 2zidA1 GLU 272 HB3 0.04 -0.06 0.21 -0.04 1.99 2.14 2zidA1 GLU 272 HG2 0.06 -0.07 -0.35 -0.04 2.34 1.94 2zidA1 GLU 272 HG3 0.04 -0.01 -0.07 -0.04 2.34 2.26 2zidA1 ALA 273 H 0.07 0.35 -0.11 -0.55 8.40 8.16 2zidA1 ALA 273 HA 0.01 0.12 0.80 -0.75 4.34 4.52 2zidA1 ALA 273 HB3 0.06 0.04 -0.10 -0.04 1.41 1.37 2zidA1 PRO 274 HA -0.20 0.07 0.42 -0.51 4.44 4.22 2zidA1 PRO 274 HB2 0.19 -0.13 0.05 -0.04 2.28 2.35 2zidA1 PRO 274 HB3 0.09 0.07 0.10 -0.04 2.02 2.25 2zidA1 PRO 274 HG2 0.15 -0.07 0.02 -0.04 2.03 2.10 2zidA1 PRO 274 HG3 0.17 0.08 0.05 -0.04 2.03 2.29 2zidA1 PRO 274 HD2 0.05 0.14 0.21 -0.04 3.68 4.04 2zidA1 PRO 274 HD3 0.04 0.15 0.14 -0.04 3.65 3.94 2zidA1 LYS 275 H -0.44 0.10 0.12 -0.55 8.42 7.65 2zidA1 LYS 275 HA -0.28 0.22 0.24 -0.75 4.32 3.75 2zidA1 LYS 275 HB2 -0.32 0.09 0.02 -0.04 1.87 1.62 2zidA1 LYS 275 HB3 -0.35 -0.00 0.07 -0.04 1.79 1.46 2zidA1 LYS 275 HG2 -0.94 -0.10 0.03 -0.04 1.46 0.40 2zidA1 LYS 275 HG3 -1.55 0.02 -0.25 -0.04 1.46 -0.37 2zidA1 LYS 275 HD2 -0.50 0.11 -0.04 -0.04 1.69 1.23 2zidA1 LYS 275 HD3 -0.44 -0.03 -0.01 -0.04 1.68 1.16 2zidA1 LYS 275 HE2 -0.54 -0.03 -0.04 -0.04 2.99 2.33 2zidA1 LYS 275 HE3 -1.21 -0.02 -0.11 -0.04 2.99 1.61 2zidA1 TRP 276 H -0.38 -0.03 -0.49 -0.55 7.97 6.52 2zidA1 TRP 276 HA -0.10 0.08 0.35 -0.75 4.62 4.20 2zidA1 TRP 276 HB2 -0.11 0.03 -0.06 -0.04 3.23 3.04 2zidA1 TRP 276 HB3 -0.32 -0.01 -0.00 -0.04 3.23 2.86 2zidA1 TRP 276 HD1 -0.12 0.02 -0.02 -0.04 7.22 7.06 2zidA1 TRP 276 HE1 -0.12 0.04 -0.03 -0.04 10.20 10.05 2zidA1 TRP 276 HE3 -0.35 0.05 -0.17 -0.04 7.59 7.07 2zidA1 TRP 276 HZ2 -0.14 0.01 -0.16 -0.04 7.44 7.11 2zidA1 TRP 276 HZ3 -0.17 -0.07 -0.20 -0.04 7.13 6.65 2zidA1 TRP 276 HH2 -0.15 -0.18 -0.12 -0.04 7.19 6.70 2zidA1 ASP 277 H 0.10 0.37 -0.43 -0.55 8.40 7.89 2zidA1 ASP 277 HA 0.07 0.05 0.56 -0.75 4.63 4.56 2zidA1 ASP 277 HB2 0.10 -0.09 0.05 -0.04 2.71 2.72 2zidA1 ASP 277 HB3 0.07 0.14 0.12 -0.04 2.70 2.99 2zidA1 TYR 278 H 0.20 0.31 -0.20 -0.55 8.29 8.05 2zidA1 TYR 278 HA 0.09 0.19 0.59 -0.75 4.56 4.67 2zidA1 TYR 278 HB2 0.03 0.16 0.10 -0.04 3.06 3.30 2zidA1 TYR 278 HB3 0.01 0.05 0.07 -0.04 2.98 3.07 2zidA1 TYR 278 HD2 0.07 0.11 -0.21 -0.04 7.15 7.08 2zidA1 TYR 278 HE2 0.07 -0.07 -0.10 -0.04 6.85 6.71 2zidA1 VAL 279 H 0.25 0.72 0.01 -0.55 8.24 8.67 2zidA1 VAL 279 HA 0.06 0.02 0.76 -0.75 4.13 4.22 2zidA1 VAL 279 HB 0.15 0.18 -0.14 -0.04 2.12 2.26 2zidA1 VAL 279 HG13 0.10 -0.02 -0.17 -0.04 0.97 0.83 2zidA1 VAL 279 HG23 0.07 -0.03 -0.34 -0.04 0.95 0.61 2zidA1 LYS 280 H 0.17 0.00 0.05 -0.55 8.42 8.09 2zidA1 LYS 280 HA 0.24 0.19 0.55 -0.75 4.32 4.55 2zidA1 LYS 280 HB2 0.15 -0.12 0.13 -0.04 1.87 1.99 2zidA1 LYS 280 HB3 0.18 0.07 0.07 -0.04 1.79 2.06 2zidA1 LYS 280 HG2 0.23 -0.03 0.02 -0.04 1.46 1.65 2zidA1 LYS 280 HG3 0.62 0.06 -0.04 -0.04 1.46 2.05 2zidA1 LYS 280 HD2 0.10 0.00 0.15 -0.04 1.69 1.90 2zidA1 LYS 280 HD3 0.09 -0.04 0.09 -0.04 1.68 1.77 2zidA1 LYS 280 HE2 0.03 -0.05 0.00 -0.04 2.99 2.93 2zidA1 LYS 280 HE3 -0.28 0.04 -0.06 -0.04 2.99 2.65 2zidA1 GLU 281 H 0.12 -0.03 0.04 -0.55 8.60 8.19 2zidA1 GLU 281 HA 0.12 0.02 0.42 -0.75 4.29 4.10 2zidA1 GLU 281 HB2 0.07 -0.08 0.15 -0.04 2.09 2.19 2zidA1 GLU 281 HB3 0.06 0.01 0.02 -0.04 1.99 2.04 2zidA1 GLU 281 HG2 0.07 -0.01 0.05 -0.04 2.34 2.40 2zidA1 GLU 281 HG3 0.04 -0.05 0.02 -0.04 2.34 2.32 2zidA1 LEU 282 H 0.12 0.13 0.25 -0.55 8.37 8.32 2zidA1 LEU 282 HA 0.01 0.15 0.45 -0.75 4.35 4.20 2zidA1 LEU 282 HB2 -0.30 0.13 0.12 -0.04 1.64 1.56 2zidA1 LEU 282 HB3 -0.10 -0.03 0.18 -0.04 1.64 1.66 2zidA1 LEU 282 HG -0.32 -0.14 -0.52 -0.04 1.64 0.61 2zidA1 LEU 282 HD13 -1.24 -0.02 -0.05 -0.04 0.93 -0.42 2zidA1 LEU 282 HD23 -0.50 0.01 -0.02 -0.04 0.89 0.33 2zidA1 ASN 283 H -0.09 0.25 0.13 -0.55 8.53 8.27 2zidA1 ASN 283 HA -0.05 0.11 0.71 -0.75 4.76 4.77 2zidA1 ASN 283 HB2 -0.02 0.14 0.13 -0.04 2.88 3.09 2zidA1 ASN 283 HB3 -0.06 -0.02 0.27 -0.04 2.79 2.94 2zidA1 ASN 283 HD21 -0.02 -0.01 0.03 -0.04 7.03 6.99 2zidA1 ASN 283 HD22 -0.01 0.09 0.04 -0.04 7.74 7.82 2zidA1 VAL 284 H -0.08 0.32 0.06 -0.55 8.24 7.98 2zidA1 VAL 284 HA -0.11 0.02 0.33 -0.75 4.13 3.62 2zidA1 VAL 284 HB -0.06 0.09 0.06 -0.04 2.12 2.17 2zidA1 VAL 284 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.85 2zidA1 VAL 284 HG23 -0.10 0.05 0.09 -0.04 0.95 0.95 2zidA1 PRO 285 HA -0.08 0.14 0.49 -0.51 4.44 4.48 2zidA1 PRO 285 HB2 -0.04 -0.02 0.04 -0.04 2.28 2.22 2zidA1 PRO 285 HB3 -0.05 0.05 0.09 -0.04 2.02 2.07 2zidA1 PRO 285 HG2 -0.04 0.00 0.07 -0.04 2.03 2.03 2zidA1 PRO 285 HG3 -0.05 0.12 0.13 -0.04 2.03 2.19 2zidA1 PRO 285 HD2 -0.05 0.01 -0.01 -0.04 3.68 3.58 2zidA1 PRO 285 HD3 -0.06 0.13 0.09 -0.04 3.65 3.77 2zidA1 ALA 286 H -0.06 0.17 -0.27 -0.55 8.40 7.70 2zidA1 ALA 286 HA -0.03 0.02 0.42 -0.75 4.34 3.99 2zidA1 ALA 286 HB3 -0.04 0.05 0.10 -0.04 1.41 1.48 2zidA1 LEU 287 H -0.12 0.44 -0.15 -0.55 8.37 7.99 2zidA1 LEU 287 HA -0.25 -0.04 0.41 -0.75 4.35 3.71 2zidA1 LEU 287 HB2 -0.30 0.04 0.08 -0.04 1.64 1.42 2zidA1 LEU 287 HB3 -0.07 0.16 0.14 -0.04 1.64 1.83 2zidA1 LEU 287 HG -0.64 -0.03 0.01 -0.04 1.64 0.94 2zidA1 LEU 287 HD13 -0.22 0.01 -0.05 -0.04 0.93 0.63 2zidA1 LEU 287 HD23 -1.18 -0.03 -0.12 -0.04 0.89 -0.47 2zidA1 LYS 288 H -0.07 0.65 -0.06 -0.55 8.42 8.39 2zidA1 LYS 288 HA -0.18 0.00 0.36 -0.75 4.32 3.74 2zidA1 LYS 288 HB2 -0.15 0.12 0.21 -0.04 1.87 2.01 2zidA1 LYS 288 HB3 -0.27 -0.04 0.03 -0.04 1.79 1.46 2zidA1 LYS 288 HG2 -1.02 -0.07 0.06 -0.04 1.46 0.38 2zidA1 LYS 288 HG3 -0.21 0.22 0.05 -0.04 1.46 1.48 2zidA1 LYS 288 HD2 -0.16 -0.09 0.06 -0.04 1.69 1.47 2zidA1 LYS 288 HD3 -0.27 -0.01 0.07 -0.04 1.68 1.42 2zidA1 LYS 288 HE2 -0.21 0.05 0.11 -0.04 2.99 2.89 2zidA1 LYS 288 HE3 -0.11 0.06 -0.10 -0.04 2.99 2.80 2zidA1 THR 289 H -0.05 0.54 -0.13 -0.55 8.28 8.09 2zidA1 THR 289 HA 0.00 -0.00 0.38 -0.75 4.39 4.02 2zidA1 THR 289 HB -0.01 0.14 0.18 -0.04 4.32 4.59 2zidA1 THR 289 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.09 2zidA1 ILE 290 H 0.01 0.61 -0.11 -0.55 8.25 8.21 2zidA1 ILE 290 HA 0.17 -0.02 0.46 -0.75 4.18 4.04 2zidA1 ILE 290 HB -0.02 0.10 0.19 -0.04 1.89 2.11 2zidA1 ILE 290 HG12 0.13 -0.08 -0.01 -0.04 1.49 1.49 2zidA1 ILE 290 HG13 0.04 0.21 0.06 -0.04 1.21 1.48 2zidA1 ILE 290 HG23 0.27 -0.04 -0.17 -0.04 0.93 0.95 2zidA1 ILE 290 HD13 0.06 -0.04 -0.20 -0.04 0.88 0.66 2zidA1 PHE 291 H 0.11 0.74 0.08 -0.55 8.34 8.72 2zidA1 PHE 291 HA -0.09 -0.03 0.40 -0.75 4.62 4.15 2zidA1 PHE 291 HB2 0.22 0.12 0.12 -0.04 3.15 3.57 2zidA1 PHE 291 HB3 -0.11 0.02 -0.06 -0.04 3.06 2.86 2zidA1 PHE 291 HD2 -0.22 -0.04 -0.08 -0.04 7.28 6.91 2zidA1 PHE 291 HE2 -0.69 -0.05 -0.06 -0.04 7.38 6.54 2zidA1 PHE 291 HZ -0.78 -0.00 -0.04 -0.04 7.32 6.46 2zidA1 ASN 292 H 0.15 0.76 -0.10 -0.55 8.53 8.80 2zidA1 ASN 292 HA -0.07 0.01 0.36 -0.75 4.76 4.31 2zidA1 ASN 292 HB2 0.16 0.03 0.11 -0.04 2.88 3.14 2zidA1 ASN 292 HB3 0.06 0.08 0.13 -0.04 2.79 3.02 2zidA1 ASN 292 HD21 0.20 0.00 0.04 -0.04 7.03 7.24 2zidA1 ASN 292 HD22 0.43 0.02 0.06 -0.04 7.74 8.20 2zidA1 LYS 293 H 0.06 0.52 -0.23 -0.55 8.42 8.21 2zidA1 LYS 293 HA -0.07 -0.00 0.49 -0.75 4.32 3.99 2zidA1 LYS 293 HB2 -0.03 0.07 0.19 -0.04 1.87 2.06 2zidA1 LYS 293 HB3 -0.02 0.13 0.24 -0.04 1.79 2.10 2zidA1 LYS 293 HG2 -0.42 -0.05 -0.15 -0.04 1.46 0.79 2zidA1 LYS 293 HG3 -0.17 -0.03 0.08 -0.04 1.46 1.30 2zidA1 LYS 293 HD2 -0.18 -0.08 0.03 -0.04 1.69 1.42 2zidA1 LYS 293 HD3 -0.08 0.02 0.03 -0.04 1.68 1.62 2zidA1 LYS 293 HE2 0.02 0.11 0.06 -0.04 2.99 3.14 2zidA1 LYS 293 HE3 -0.29 -0.06 0.03 -0.04 2.99 2.62 2zidA1 TRP 294 H 0.21 0.55 -0.02 -0.55 7.97 8.17 2zidA1 TRP 294 HA -0.09 -0.06 0.48 -0.75 4.62 4.19 2zidA1 TRP 294 HB2 -0.17 0.12 0.16 -0.04 3.23 3.30 2zidA1 TRP 294 HB3 -0.19 0.02 0.02 -0.04 3.23 3.03 2zidA1 TRP 294 HD1 0.00 0.33 0.05 -0.04 7.22 7.56 2zidA1 TRP 294 HE1 0.03 -0.05 0.01 -0.04 10.20 10.15 2zidA1 TRP 294 HE3 -0.09 0.11 0.00 -0.04 7.59 7.57 2zidA1 TRP 294 HZ2 0.04 0.10 -0.08 -0.04 7.44 7.47 2zidA1 TRP 294 HZ3 0.00 0.02 -0.11 -0.04 7.13 7.00 2zidA1 TRP 294 HH2 0.05 -0.02 -0.59 -0.04 7.19 6.59 2zidA1 GLN 295 H -0.14 0.54 -0.17 -0.55 8.47 8.15 2zidA1 GLN 295 HA -0.22 0.12 0.49 -0.75 4.36 4.00 2zidA1 GLN 295 HB2 -0.70 0.02 0.11 -0.04 2.15 1.55 2zidA1 GLN 295 HB3 -0.52 -0.03 0.00 -0.04 2.02 1.43 2zidA1 GLN 295 HG2 -0.60 0.03 0.02 -0.04 2.40 1.82 2zidA1 GLN 295 HG3 -1.65 -0.07 -0.06 -0.04 2.39 0.56 2zidA1 GLN 295 HE21 -0.41 0.57 0.10 -0.04 6.97 7.19 2zidA1 GLN 295 HE22 -0.44 -0.13 -0.06 -0.04 7.69 7.02 2zidA1 THR 296 H -0.08 0.42 -0.16 -0.55 8.28 7.91 2zidA1 THR 296 HA 0.01 0.06 0.49 -0.75 4.39 4.19 2zidA1 THR 296 HB -0.04 -0.01 0.25 -0.04 4.32 4.48 2zidA1 THR 296 HG23 -0.01 -0.03 -0.09 -0.04 1.22 1.05 2zidA1 GLU 297 H -0.12 0.66 0.10 -0.55 8.60 8.70 2zidA1 GLU 297 HA -0.08 -0.02 0.39 -0.75 4.29 3.83 2zidA1 GLU 297 HB2 -0.30 0.04 0.13 -0.04 2.09 1.92 2zidA1 GLU 297 HB3 -0.21 -0.10 -0.04 -0.04 1.99 1.59 2zidA1 GLU 297 HG2 -0.19 0.18 0.17 -0.04 2.34 2.45 2zidA1 GLU 297 HG3 -0.29 -0.16 0.03 -0.04 2.34 1.87 2zidA1 LEU 298 H -0.06 0.35 -0.33 -0.55 8.37 7.78 2zidA1 LEU 298 HA 0.01 0.07 0.52 -0.75 4.35 4.20 2zidA1 LEU 298 HB2 0.02 0.23 0.09 -0.04 1.64 1.94 2zidA1 LEU 298 HB3 0.06 -0.04 -0.19 -0.04 1.64 1.43 2zidA1 LEU 298 HG 0.03 -0.09 -0.04 -0.04 1.64 1.50 2zidA1 LEU 298 HD13 0.27 -0.04 -0.19 -0.04 0.93 0.94 2zidA1 LEU 298 HD23 0.06 -0.02 -0.18 -0.04 0.89 0.71 2zidA1 GLU 299 H 0.01 0.28 -0.15 -0.55 8.60 8.20 2zidA1 GLU 299 HA 0.04 0.14 0.48 -0.75 4.29 4.20 2zidA1 GLU 299 HB2 0.04 -0.06 0.12 -0.04 2.09 2.15 2zidA1 GLU 299 HB3 0.03 0.06 0.12 -0.04 1.99 2.16 2zidA1 GLU 299 HG2 0.01 0.12 0.13 -0.04 2.34 2.55 2zidA1 GLU 299 HG3 0.03 0.03 -0.06 -0.04 2.34 2.30 2zidA1 LEU 300 H 0.08 0.10 0.18 -0.55 8.37 8.18 2zidA1 LEU 300 HA 0.19 0.10 0.46 -0.75 4.35 4.34 2zidA1 LEU 300 HB2 0.07 -0.06 0.12 -0.04 1.64 1.73 2zidA1 LEU 300 HB3 0.07 -0.01 0.08 -0.04 1.64 1.74 2zidA1 LEU 300 HG 0.12 0.03 0.14 -0.04 1.64 1.89 2zidA1 LEU 300 HD13 0.08 -0.01 0.11 -0.04 0.93 1.07 2zidA1 LEU 300 HD23 0.24 0.09 0.09 -0.04 0.89 1.27 2zidA1 GLY 301 H 0.10 0.16 0.21 -0.55 8.43 8.36 2zidA1 GLY 301 HA2 0.05 -0.03 0.39 -0.51 4.01 3.91 2zidA1 GLY 301 HA3 0.03 0.03 0.42 -0.51 4.01 3.98 2zidA1 GLN 302 H 0.12 -0.07 -0.14 -0.55 8.47 7.84 2zidA1 GLN 302 HA 0.04 0.01 0.70 -0.75 4.36 4.36 2zidA1 GLN 302 HB2 0.03 0.05 -0.23 -0.04 2.15 1.97 2zidA1 GLN 302 HB3 0.05 0.33 -0.07 -0.04 2.02 2.29 2zidA1 GLN 302 HG2 0.02 -0.06 0.01 -0.04 2.40 2.33 2zidA1 GLN 302 HG3 0.01 -0.09 0.13 -0.04 2.39 2.40 2zidA1 GLN 302 HE21 -0.00 -0.06 0.04 -0.04 6.97 6.91 2zidA1 GLN 302 HE22 0.01 0.04 0.01 -0.04 7.69 7.70 2zidA1 GLY 303 H 0.17 0.12 0.14 -0.55 8.43 8.32 2zidA1 GLY 303 HA2 0.18 0.02 0.09 -0.51 4.01 3.78 2zidA1 GLY 303 HA3 0.13 0.01 0.30 -0.51 4.01 3.94 2zidA1 TRP 304 H 0.28 0.15 0.10 -0.55 7.97 7.96 2zidA1 TRP 304 HA 0.10 0.22 0.87 -0.75 4.62 5.06 2zidA1 TRP 304 HB2 0.24 -0.01 -0.09 -0.04 3.23 3.33 2zidA1 TRP 304 HB3 0.11 0.18 0.20 -0.04 3.23 3.68 2zidA1 TRP 304 HD1 -0.00 -0.13 -0.21 -0.04 7.22 6.84 2zidA1 TRP 304 HE1 0.14 -0.04 -0.08 -0.04 10.20 10.18 2zidA1 TRP 304 HE3 0.15 0.05 0.11 -0.04 7.59 7.86 2zidA1 TRP 304 HZ2 0.10 0.20 -0.11 -0.04 7.44 7.58 2zidA1 TRP 304 HZ3 0.05 0.07 0.08 -0.04 7.13 7.29 2zidA1 TRP 304 HH2 0.06 0.07 0.11 -0.04 7.19 7.39 2zidA1 ASN 305 H -0.71 0.28 0.14 -0.55 8.53 7.70 2zidA1 ASN 305 HA -0.15 -0.00 0.74 -0.75 4.76 4.59 2zidA1 ASN 305 HB2 -0.50 0.29 0.16 -0.04 2.88 2.79 2zidA1 ASN 305 HB3 -0.36 0.04 -0.04 -0.04 2.79 2.39 2zidA1 ASN 305 HD21 0.01 0.35 -0.02 -0.04 7.03 7.33 2zidA1 ASN 305 HD22 -0.22 0.13 0.02 -0.04 7.74 7.64 2zidA1 SER 306 H -0.21 0.15 0.30 -0.55 8.46 8.16 2zidA1 SER 306 HA 0.05 0.22 0.81 -0.75 4.49 4.82 2zidA1 SER 306 HB2 0.01 -0.01 -0.04 -0.04 3.95 3.87 2zidA1 SER 306 HB3 -0.19 -0.03 -0.04 -0.04 3.93 3.63 2zidA1 LEU 307 H 0.12 0.80 0.12 -0.55 8.37 8.87 2zidA1 LEU 307 HA -0.37 0.14 0.93 -0.75 4.35 4.29 2zidA1 LEU 307 HB2 -0.25 -0.06 -0.19 -0.04 1.64 1.09 2zidA1 LEU 307 HB3 -0.46 -0.00 -0.18 -0.04 1.64 0.96 2zidA1 LEU 307 HG -0.33 -0.12 -0.73 -0.04 1.64 0.42 2zidA1 LEU 307 HD13 -0.30 0.09 -0.57 -0.04 0.93 0.12 2zidA1 LEU 307 HD23 -0.58 0.04 -0.21 -0.04 0.89 0.10 2zidA1 PHE 308 H -0.52 0.31 0.14 -0.55 8.34 7.71 2zidA1 PHE 308 HA -0.11 0.19 0.65 -0.75 4.62 4.59 2zidA1 PHE 308 HB2 -0.05 -0.01 0.06 -0.04 3.15 3.11 2zidA1 PHE 308 HB3 -0.08 0.07 -0.24 -0.04 3.06 2.76 2zidA1 PHE 308 HD2 -0.21 -0.01 -0.39 -0.04 7.28 6.62 2zidA1 PHE 308 HE2 -0.46 -0.03 -0.15 -0.04 7.38 6.69 2zidA1 PHE 308 HZ -1.77 -0.04 -0.25 -0.04 7.32 5.22 2zidA1 TRP 309 H 0.32 0.11 0.22 -0.55 7.97 8.06 2zidA1 TRP 309 HA 0.08 0.22 0.84 -0.75 4.62 5.01 2zidA1 TRP 309 HB2 0.14 -0.06 0.12 -0.04 3.23 3.39 2zidA1 TRP 309 HB3 0.12 -0.03 -0.01 -0.04 3.23 3.27 2zidA1 TRP 309 HD1 0.24 -0.03 -0.08 -0.04 7.22 7.31 2zidA1 TRP 309 HE1 0.15 0.32 -0.21 -0.04 10.20 10.41 2zidA1 TRP 309 HE3 0.56 -0.02 0.04 -0.04 7.59 8.13 2zidA1 TRP 309 HZ2 0.09 0.09 -0.00 -0.04 7.44 7.57 2zidA1 TRP 309 HZ3 0.13 -0.02 -0.05 -0.04 7.13 7.15 2zidA1 TRP 309 HH2 0.03 0.00 -0.08 -0.04 7.19 7.11 2zidA1 ASN 310 H 0.33 0.11 0.21 -0.55 8.53 8.63 2zidA1 ASN 310 HA 0.08 0.16 0.53 -0.75 4.76 4.77 2zidA1 ASN 310 HB2 -0.12 0.10 -0.05 -0.04 2.88 2.77 2zidA1 ASN 310 HB3 -0.02 0.28 -0.09 -0.04 2.79 2.92 2zidA1 ASN 310 HD21 0.22 -0.02 0.04 -0.04 7.03 7.24 2zidA1 ASN 310 HD22 0.17 0.02 0.02 -0.04 7.74 7.91 2zidA1 ASN 311 H -0.28 0.28 0.10 -0.55 8.53 8.09 2zidA1 ASN 311 HA -0.75 0.15 0.51 -0.75 4.76 3.92 2zidA1 ASN 311 HB2 -0.11 -0.15 0.12 -0.04 2.88 2.70 2zidA1 ASN 311 HB3 -0.17 0.18 -0.18 -0.04 2.79 2.58 2zidA1 ASN 311 HD21 0.14 0.05 -0.20 -0.04 7.03 6.98 2zidA1 ASN 311 HD22 -0.31 0.07 -0.23 -0.04 7.74 7.24 2zidA1 HIS 312 H -0.07 0.14 0.08 -0.55 8.41 8.02 2zidA1 HIS 312 HA -0.47 0.26 0.41 -0.75 4.63 4.07 2zidA1 HIS 312 HB2 -0.42 0.04 0.07 -0.04 3.26 2.91 2zidA1 HIS 312 HB3 -0.05 0.01 0.05 -0.04 3.20 3.16 2zidA1 HIS 312 HD2 0.20 0.02 -0.12 -0.04 6.97 7.03 2zidA1 HIS 312 HE1 0.39 -0.01 -0.07 -0.04 7.75 8.01 2zidA1 ASP 313 H -0.50 -0.04 -0.41 -0.55 8.40 6.90 2zidA1 ASP 313 HA -0.27 0.18 0.87 -0.75 4.63 4.65 2zidA1 ASP 313 HB2 -0.18 -0.00 -0.09 -0.04 2.71 2.39 2zidA1 ASP 313 HB3 -0.15 0.03 0.07 -0.04 2.70 2.61 2zidA1 LEU 314 H -0.27 0.20 -0.24 -0.55 8.37 7.51 2zidA1 LEU 314 HA -0.14 0.33 0.98 -0.75 4.35 4.77 2zidA1 LEU 314 HB2 -0.13 -0.31 0.04 -0.04 1.64 1.20 2zidA1 LEU 314 HB3 -0.14 0.24 0.08 -0.04 1.64 1.79 2zidA1 LEU 314 HG 0.02 -0.25 -0.39 -0.04 1.64 0.98 2zidA1 LEU 314 HD13 0.15 -0.01 -0.14 -0.04 0.93 0.89 2zidA1 LEU 314 HD23 0.07 0.07 -0.08 -0.04 0.89 0.91 2zidA1 PRO 315 HA -0.12 0.01 0.37 -0.51 4.44 4.19 2zidA1 PRO 315 HB2 -0.19 -0.01 -0.01 -0.04 2.28 2.02 2zidA1 PRO 315 HB3 -0.17 0.43 0.19 -0.04 2.02 2.43 2zidA1 PRO 315 HG2 -0.32 -0.05 0.02 -0.04 2.03 1.64 2zidA1 PRO 315 HG3 -0.26 0.12 0.08 -0.04 2.03 1.92 2zidA1 PRO 315 HD2 -0.19 0.00 0.21 -0.04 3.68 3.67 2zidA1 PRO 315 HD3 -0.18 0.21 0.16 -0.04 3.65 3.80 2zidA1 ARG 316 H -0.08 0.11 0.01 -0.55 8.46 7.95 2zidA1 ARG 316 HA -0.05 0.03 0.37 -0.75 4.34 3.94 2zidA1 ARG 316 HB2 -0.05 -0.13 -0.03 -0.04 1.90 1.65 2zidA1 ARG 316 HB3 -0.03 0.04 -0.05 -0.04 1.80 1.71 2zidA1 ARG 316 HG2 0.05 -0.01 -0.11 -0.04 1.67 1.56 2zidA1 ARG 316 HG3 -0.01 0.09 -0.19 -0.04 1.67 1.52 2zidA1 ARG 316 HD2 -0.02 0.15 -0.47 -0.04 3.22 2.84 2zidA1 ARG 316 HD3 -0.00 0.01 -0.45 -0.04 3.22 2.74 2zidA1 VAL 317 H -0.03 0.11 0.08 -0.55 8.24 7.85 2zidA1 VAL 317 HA -0.21 0.16 0.26 -0.75 4.13 3.58 2zidA1 VAL 317 HB 0.04 -0.01 0.01 -0.04 2.12 2.12 2zidA1 VAL 317 HG13 -0.10 0.01 -0.06 -0.04 0.97 0.78 2zidA1 VAL 317 HG23 -0.47 0.03 -0.09 -0.04 0.95 0.38 2zidA1 LEU 318 H -0.09 0.14 -0.26 -0.55 8.37 7.61 2zidA1 LEU 318 HA -0.15 0.01 0.33 -0.75 4.35 3.79 2zidA1 LEU 318 HB2 -0.09 0.08 -0.02 -0.04 1.64 1.57 2zidA1 LEU 318 HB3 -0.11 0.03 -0.21 -0.04 1.64 1.31 2zidA1 LEU 318 HG -0.09 -0.06 0.00 -0.04 1.64 1.45 2zidA1 LEU 318 HD13 -0.07 0.05 -0.05 -0.04 0.93 0.81 2zidA1 LEU 318 HD23 -0.21 0.02 0.00 -0.04 0.89 0.66 2zidA1 SER 319 H -0.10 0.18 -0.25 -0.55 8.46 7.74 2zidA1 SER 319 HA -0.07 0.03 0.33 -0.75 4.49 4.03 2zidA1 SER 319 HB2 -0.11 0.14 0.08 -0.04 3.95 4.02 2zidA1 SER 319 HB3 -0.09 0.09 0.05 -0.04 3.93 3.94 2zidA1 ILE 320 H -0.17 0.19 -0.30 -0.55 8.25 7.42 2zidA1 ILE 320 HA -0.12 0.17 0.80 -0.75 4.18 4.28 2zidA1 ILE 320 HB -0.35 -0.01 -0.01 -0.04 1.89 1.48 2zidA1 ILE 320 HG12 -0.86 -0.06 -0.02 -0.04 1.49 0.51 2zidA1 ILE 320 HG13 -0.64 0.06 -0.21 -0.04 1.21 0.38 2zidA1 ILE 320 HG23 -0.69 0.01 -0.02 -0.04 0.93 0.18 2zidA1 ILE 320 HD13 -0.13 0.03 0.07 -0.04 0.88 0.82 2zidA1 TRP 321 H -0.03 0.45 0.12 -0.55 7.97 7.96 2zidA1 TRP 321 HA 0.02 0.27 1.04 -0.75 4.62 5.19 2zidA1 TRP 321 HB2 -0.19 -0.01 0.03 -0.04 3.23 3.01 2zidA1 TRP 321 HB3 -0.07 -0.06 0.11 -0.04 3.23 3.16 2zidA1 TRP 321 HD1 0.02 0.30 -0.13 -0.04 7.22 7.37 2zidA1 TRP 321 HE1 0.02 0.13 -0.18 -0.04 10.20 10.12 2zidA1 TRP 321 HE3 -0.12 -0.04 -0.03 -0.04 7.59 7.37 2zidA1 TRP 321 HZ2 -0.01 0.01 -0.12 -0.04 7.44 7.29 2zidA1 TRP 321 HZ3 0.60 -0.02 -0.04 -0.04 7.13 7.63 2zidA1 TRP 321 HH2 -0.01 -0.10 -0.41 -0.04 7.19 6.63 2zidA1 GLY 322 H 0.00 0.23 -0.05 -0.55 8.43 8.07 2zidA1 GLY 322 HA2 -0.20 0.16 0.79 -0.51 4.01 4.25 2zidA1 GLY 322 HA3 -0.25 -0.13 0.32 -0.51 4.01 3.45 2zidA1 ASN 323 H -0.48 0.18 0.10 -0.55 8.53 7.79 2zidA1 ASN 323 HA -0.02 0.20 0.82 -0.75 4.76 5.00 2zidA1 ASN 323 HB2 -0.15 0.10 -0.14 -0.04 2.88 2.64 2zidA1 ASN 323 HB3 -0.43 0.11 -0.14 -0.04 2.79 2.29 2zidA1 ASN 323 HD21 0.24 -0.04 -0.00 -0.04 7.03 7.18 2zidA1 ASN 323 HD22 0.41 0.13 -0.04 -0.04 7.74 8.20 2zidA1 THR 324 H -0.03 0.21 0.04 -0.55 8.28 7.94 2zidA1 THR 324 HA -0.09 0.23 0.82 -0.75 4.39 4.59 2zidA1 THR 324 HB -0.06 0.01 0.12 -0.04 4.32 4.34 2zidA1 THR 324 HG23 -0.07 0.05 -0.29 -0.04 1.22 0.87 2zidA1 GLY 325 H -0.04 -0.05 -0.26 -0.55 8.43 7.53 2zidA1 GLY 325 HA2 -0.06 0.32 0.88 -0.51 4.01 4.65 2zidA1 GLY 325 HA3 -0.04 -0.03 0.37 -0.51 4.01 3.80 2zidA1 LYS 326 H -0.11 0.16 0.12 -0.55 8.42 8.03 2zidA1 LYS 326 HA -0.17 0.12 0.38 -0.75 4.32 3.90 2zidA1 LYS 326 HB2 -0.22 0.02 0.15 -0.04 1.87 1.78 2zidA1 LYS 326 HB3 -0.54 -0.01 0.09 -0.04 1.79 1.29 2zidA1 LYS 326 HG2 -0.67 0.02 -0.09 -0.04 1.46 0.68 2zidA1 LYS 326 HG3 -0.24 0.01 0.08 -0.04 1.46 1.27 2zidA1 LYS 326 HD2 -0.19 -0.00 0.03 -0.04 1.69 1.48 2zidA1 LYS 326 HD3 -0.54 0.02 -0.00 -0.04 1.68 1.11 2zidA1 LYS 326 HE2 -0.16 0.01 -0.01 -0.04 2.99 2.78 2zidA1 LYS 326 HE3 -0.10 -0.00 0.02 -0.04 2.99 2.86 2zidA1 TYR 327 H -0.07 0.00 -0.36 -0.55 8.29 7.30 2zidA1 TYR 327 HA -0.04 0.26 0.91 -0.75 4.56 4.94 2zidA1 TYR 327 HB2 -0.18 -0.01 0.01 -0.04 3.06 2.83 2zidA1 TYR 327 HB3 -0.15 -0.01 0.10 -0.04 2.98 2.88 2zidA1 TYR 327 HD2 0.19 -0.01 -0.04 -0.04 7.15 7.24 2zidA1 TYR 327 HE2 0.13 0.05 -0.00 -0.04 6.85 6.98 2zidA1 ARG 328 H -0.07 0.47 -0.39 -0.55 8.46 7.93 2zidA1 ARG 328 HA -0.16 0.54 0.42 -0.75 4.34 4.38 2zidA1 ARG 328 HB2 -0.07 0.10 -0.07 -0.04 1.90 1.82 2zidA1 ARG 328 HB3 -0.06 -0.11 0.10 -0.04 1.80 1.69 2zidA1 ARG 328 HG2 -0.07 -0.04 -0.14 -0.04 1.67 1.37 2zidA1 ARG 328 HG3 -0.09 0.03 0.09 -0.04 1.67 1.66 2zidA1 ARG 328 HD2 -0.06 0.15 0.03 -0.04 3.22 3.31 2zidA1 ARG 328 HD3 -0.06 0.02 0.01 -0.04 3.22 3.15 2zidA1 GLU 329 H -0.03 0.15 -0.06 -0.55 8.60 8.12 2zidA1 GLU 329 HA -0.01 0.08 0.37 -0.75 4.29 3.97 2zidA1 GLU 329 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 2zidA1 GLU 329 HB3 0.04 0.07 -0.03 -0.04 1.99 2.03 2zidA1 GLU 329 HG2 0.02 -0.01 0.06 -0.04 2.34 2.38 2zidA1 GLU 329 HG3 0.00 0.01 0.06 -0.04 2.34 2.37 2zidA1 LYS 330 H 0.02 0.06 -0.24 -0.55 8.42 7.71 2zidA1 LYS 330 HA 0.05 0.09 0.46 -0.75 4.32 4.16 2zidA1 LYS 330 HB2 0.13 -0.03 0.10 -0.04 1.87 2.03 2zidA1 LYS 330 HB3 0.11 0.00 0.05 -0.04 1.79 1.92 2zidA1 LYS 330 HG2 0.18 0.13 -0.11 -0.04 1.46 1.62 2zidA1 LYS 330 HG3 0.11 0.01 0.08 -0.04 1.46 1.62 2zidA1 LYS 330 HD2 0.16 -0.07 0.01 -0.04 1.69 1.74 2zidA1 LYS 330 HD3 0.11 0.11 -0.05 -0.04 1.68 1.81 2zidA1 LYS 330 HE2 0.12 0.01 -0.48 -0.04 2.99 2.60 2zidA1 LYS 330 HE3 0.11 0.13 -0.06 -0.04 2.99 3.13 2zidA1 SER 331 H -0.34 0.66 -0.09 -0.55 8.46 8.15 2zidA1 SER 331 HA -0.48 0.07 0.45 -0.75 4.49 3.78 2zidA1 SER 331 HB2 -2.05 -0.04 0.08 -0.04 3.95 1.91 2zidA1 SER 331 HB3 -2.07 -0.01 0.12 -0.04 3.93 1.92 2zidA1 ALA 332 H -0.20 0.59 -0.10 -0.55 8.40 8.13 2zidA1 ALA 332 HA -0.11 -0.04 0.39 -0.75 4.34 3.83 2zidA1 ALA 332 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 2zidA1 LYS 333 H -0.02 0.56 -0.13 -0.55 8.42 8.27 2zidA1 LYS 333 HA -0.05 0.01 0.43 -0.75 4.32 3.95 2zidA1 LYS 333 HB2 0.04 0.15 0.19 -0.04 1.87 2.20 2zidA1 LYS 333 HB3 0.03 -0.06 -0.00 -0.04 1.79 1.71 2zidA1 LYS 333 HG2 0.05 -0.06 0.02 -0.04 1.46 1.43 2zidA1 LYS 333 HG3 0.04 0.20 0.09 -0.04 1.46 1.75 2zidA1 LYS 333 HD2 0.06 -0.03 -0.01 -0.04 1.69 1.68 2zidA1 LYS 333 HD3 0.07 -0.03 -0.02 -0.04 1.68 1.66 2zidA1 LYS 333 HE2 0.10 0.04 -0.32 -0.04 2.99 2.77 2zidA1 LYS 333 HE3 0.08 -0.15 -0.13 -0.04 2.99 2.74 2zidA1 ALA 334 H 0.04 0.63 -0.11 -0.55 8.40 8.41 2zidA1 ALA 334 HA 0.10 -0.05 0.35 -0.75 4.34 3.99 2zidA1 ALA 334 HB3 0.28 0.08 0.06 -0.04 1.41 1.79 2zidA1 LEU 335 H 0.00 0.65 -0.16 -0.55 8.37 8.31 2zidA1 LEU 335 HA 0.13 0.03 0.38 -0.75 4.35 4.13 2zidA1 LEU 335 HB2 -0.20 0.08 0.07 -0.04 1.64 1.55 2zidA1 LEU 335 HB3 -0.76 -0.08 -0.05 -0.04 1.64 0.71 2zidA1 LEU 335 HG -0.07 0.13 0.01 -0.04 1.64 1.66 2zidA1 LEU 335 HD13 -0.34 -0.02 -0.24 -0.04 0.93 0.29 2zidA1 LEU 335 HD23 -0.31 0.01 -0.08 -0.04 0.89 0.47 2zidA1 ALA 336 H 0.02 0.45 -0.30 -0.55 8.40 8.03 2zidA1 ALA 336 HA 0.23 -0.03 0.37 -0.75 4.34 4.17 2zidA1 ALA 336 HB3 -0.66 0.03 0.04 -0.04 1.41 0.79 2zidA1 ILE 337 H 0.01 0.61 -0.14 -0.55 8.25 8.18 2zidA1 ILE 337 HA 0.03 0.03 0.27 -0.75 4.18 3.75 2zidA1 ILE 337 HB 0.06 0.09 0.03 -0.04 1.89 2.02 2zidA1 ILE 337 HG12 0.01 -0.02 -0.13 -0.04 1.49 1.31 2zidA1 ILE 337 HG13 -0.03 0.10 -0.03 -0.04 1.21 1.20 2zidA1 ILE 337 HG23 0.05 -0.02 -0.33 -0.04 0.93 0.58 2zidA1 ILE 337 HD13 0.06 -0.04 -0.28 -0.04 0.88 0.58 2zidA1 LEU 338 H 0.17 0.52 -0.25 -0.55 8.37 8.27 2zidA1 LEU 338 HA 0.19 0.01 0.24 -0.75 4.35 4.03 2zidA1 LEU 338 HB2 0.12 -0.01 0.03 -0.04 1.64 1.74 2zidA1 LEU 338 HB3 0.34 0.06 0.09 -0.04 1.64 2.09 2zidA1 LEU 338 HG 0.13 -0.00 -0.28 -0.04 1.64 1.45 2zidA1 LEU 338 HD13 -0.54 0.00 -0.08 -0.04 0.93 0.27 2zidA1 LEU 338 HD23 -0.17 -0.02 -0.07 -0.04 0.89 0.59 2zidA1 LEU 339 H 0.36 0.39 -0.32 -0.55 8.37 8.26 2zidA1 LEU 339 HA -0.24 0.06 0.42 -0.75 4.35 3.84 2zidA1 LEU 339 HB2 -0.42 -0.02 -0.00 -0.04 1.64 1.15 2zidA1 LEU 339 HB3 0.18 0.05 0.06 -0.04 1.64 1.89 2zidA1 LEU 339 HG -0.46 0.07 -0.38 -0.04 1.64 0.83 2zidA1 LEU 339 HD13 -1.24 -0.03 -0.10 -0.04 0.93 -0.47 2zidA1 LEU 339 HD23 -0.82 -0.04 -0.32 -0.04 0.89 -0.33 2zidA1 HIS 340 H 0.31 0.58 -0.01 -0.55 8.41 8.75 2zidA1 HIS 340 HA -0.06 0.06 0.31 -0.75 4.63 4.18 2zidA1 HIS 340 HB2 -0.01 0.06 0.01 -0.04 3.26 3.28 2zidA1 HIS 340 HB3 -0.02 0.04 -0.02 -0.04 3.20 3.15 2zidA1 HIS 340 HD2 0.08 -0.02 0.01 -0.04 6.97 6.99 2zidA1 HIS 340 HE1 0.21 -0.03 -0.14 -0.04 7.75 7.74 2zidA1 LEU 341 H 0.17 0.29 -0.52 -0.55 8.37 7.76 2zidA1 LEU 341 HA 0.07 0.17 0.68 -0.75 4.35 4.52 2zidA1 LEU 341 HB2 0.29 0.09 -0.05 -0.04 1.64 1.93 2zidA1 LEU 341 HB3 0.32 -0.09 0.05 -0.04 1.64 1.88 2zidA1 LEU 341 HG 0.13 0.06 -0.08 -0.04 1.64 1.71 2zidA1 LEU 341 HD13 0.15 -0.05 -0.11 -0.04 0.93 0.88 2zidA1 LEU 341 HD23 0.08 0.02 -0.16 -0.04 0.89 0.79 2zidA1 MET 342 H -0.00 0.29 -0.49 -0.55 8.47 7.72 2zidA1 MET 342 HA 0.13 0.05 0.57 -0.75 4.52 4.51 2zidA1 MET 342 HB2 -0.32 0.14 -0.05 -0.04 2.15 1.88 2zidA1 MET 342 HB3 -0.38 -0.09 0.04 -0.04 2.03 1.56 2zidA1 MET 342 HG2 -0.29 -0.06 -0.08 -0.04 2.63 2.15 2zidA1 MET 342 HG3 -0.11 0.21 -0.02 -0.04 2.56 2.60 2zidA1 MET 342 HE3 -0.98 0.03 -0.04 -0.04 2.10 1.07 2zidA1 ARG 343 H -0.18 0.01 0.08 -0.55 8.46 7.82 2zidA1 ARG 343 HA -0.15 0.36 0.79 -0.75 4.34 4.58 2zidA1 ARG 343 HB2 -0.02 0.08 0.07 -0.04 1.90 1.99 2zidA1 ARG 343 HB3 -0.22 -0.12 0.17 -0.04 1.80 1.59 2zidA1 ARG 343 HG2 -0.60 -0.12 -0.09 -0.04 1.67 0.82 2zidA1 ARG 343 HG3 -0.03 0.23 0.16 -0.04 1.67 1.98 2zidA1 ARG 343 HD2 0.10 -0.02 0.08 -0.04 3.22 3.33 2zidA1 ARG 343 HD3 0.03 0.06 0.04 -0.04 3.22 3.31 2zidA1 GLY 344 H -0.34 0.39 0.23 -0.55 8.43 8.16 2zidA1 GLY 344 HA2 -1.71 -0.02 0.33 -0.51 4.01 2.09 2zidA1 GLY 344 HA3 -0.62 0.02 0.51 -0.51 4.01 3.41 2zidA1 THR 345 H -0.09 0.45 0.26 -0.55 8.28 8.35 2zidA1 THR 345 HA 0.15 0.41 0.92 -0.75 4.39 5.13 2zidA1 THR 345 HB 0.28 -0.18 0.15 -0.04 4.32 4.53 2zidA1 THR 345 HG23 -0.12 0.05 -0.16 -0.04 1.22 0.94 2zidA1 PRO 346 HA -0.04 0.19 0.77 -0.51 4.44 4.85 2zidA1 PRO 346 HB2 -0.74 -0.07 -0.07 -0.04 2.28 1.35 2zidA1 PRO 346 HB3 -0.59 0.06 -0.06 -0.04 2.02 1.39 2zidA1 PRO 346 HG2 -0.12 -0.12 0.12 -0.04 2.03 1.87 2zidA1 PRO 346 HG3 -0.25 0.13 0.03 -0.04 2.03 1.90 2zidA1 PRO 346 HD2 -0.03 0.33 0.35 -0.04 3.68 4.29 2zidA1 PRO 346 HD3 -0.10 0.41 0.07 -0.04 3.65 3.99 2zidA1 TYR 347 H 0.25 0.69 0.40 -0.55 8.29 9.08 2zidA1 TYR 347 HA 0.16 0.29 0.98 -0.75 4.56 5.25 2zidA1 TYR 347 HB2 0.18 -0.04 0.09 -0.04 3.06 3.25 2zidA1 TYR 347 HB3 0.24 -0.10 -0.10 -0.04 2.98 2.98 2zidA1 TYR 347 HD2 0.32 0.02 -0.17 -0.04 7.15 7.28 2zidA1 TYR 347 HE2 0.05 0.02 -0.15 -0.04 6.85 6.73 2zidA1 ILE 348 H 0.17 0.86 0.38 -0.55 8.25 9.11 2zidA1 ILE 348 HA 0.20 0.09 0.88 -0.75 4.18 4.60 2zidA1 ILE 348 HB 0.10 -0.01 0.11 -0.04 1.89 2.05 2zidA1 ILE 348 HG12 0.41 0.00 -0.14 -0.04 1.49 1.73 2zidA1 ILE 348 HG13 0.29 0.07 -0.23 -0.04 1.21 1.30 2zidA1 ILE 348 HG23 -0.17 -0.01 -0.15 -0.04 0.93 0.56 2zidA1 ILE 348 HD13 0.24 0.01 -0.13 -0.04 0.88 0.96 2zidA1 TYR 349 H 0.15 0.14 0.15 -0.55 8.29 8.18 2zidA1 TYR 349 HA -0.23 0.08 0.77 -0.75 4.56 4.42 2zidA1 TYR 349 HB2 -0.03 0.17 -0.05 -0.04 3.06 3.11 2zidA1 TYR 349 HB3 -0.05 -0.06 0.00 -0.04 2.98 2.83 2zidA1 TYR 349 HD2 -0.15 -0.04 -0.09 -0.04 7.15 6.82 2zidA1 TYR 349 HE2 -0.13 0.05 -0.07 -0.04 6.85 6.66 2zidA1 GLN 350 H -0.85 0.48 0.27 -0.55 8.47 7.82 2zidA1 GLN 350 HA -0.40 -0.04 0.35 -0.75 4.36 3.51 2zidA1 GLN 350 HB2 0.14 0.00 0.06 -0.04 2.15 2.32 2zidA1 GLN 350 HB3 -0.15 0.11 0.23 -0.04 2.02 2.17 2zidA1 GLN 350 HG2 -1.02 -0.03 0.11 -0.04 2.40 1.42 2zidA1 GLN 350 HG3 -0.43 0.09 -0.03 -0.04 2.39 1.98 2zidA1 GLN 350 HE21 0.25 -0.05 -0.35 -0.04 6.97 6.78 2zidA1 GLN 350 HE22 0.00 0.17 -0.09 -0.04 7.69 7.73 2zidA1 GLY 351 H -0.02 0.11 0.15 -0.55 8.43 8.12 2zidA1 GLY 351 HA2 -0.14 0.00 0.36 -0.51 4.01 3.73 2zidA1 GLY 351 HA3 -0.13 0.26 0.60 -0.51 4.01 4.23 2zidA1 GLU 352 H -0.11 0.84 -0.29 -0.55 8.60 8.49 2zidA1 GLU 352 HA -0.01 0.05 0.45 -0.75 4.29 4.02 2zidA1 GLU 352 HB2 0.07 0.01 0.13 -0.04 2.09 2.27 2zidA1 GLU 352 HB3 -0.11 0.03 0.12 -0.04 1.99 1.99 2zidA1 GLU 352 HG2 0.03 0.04 -0.12 -0.04 2.34 2.25 2zidA1 GLU 352 HG3 0.13 -0.06 0.07 -0.04 2.34 2.44 2zidA1 GLU 353 H -0.17 0.09 -0.22 -0.55 8.60 7.76 2zidA1 GLU 353 HA -0.68 0.17 0.29 -0.75 4.29 3.30 2zidA1 GLU 353 HB2 -0.18 0.10 0.06 -0.04 2.09 2.03 2zidA1 GLU 353 HB3 -0.27 0.02 0.01 -0.04 1.99 1.71 2zidA1 GLU 353 HG2 0.19 0.02 -0.41 -0.04 2.34 2.11 2zidA1 GLU 353 HG3 0.29 0.10 -0.09 -0.04 2.34 2.59 2zidA1 ILE 354 H -0.04 0.30 -0.65 -0.55 8.25 7.31 2zidA1 ILE 354 HA 0.07 0.12 0.87 -0.75 4.18 4.48 2zidA1 ILE 354 HB -0.02 -0.01 -0.01 -0.04 1.89 1.80 2zidA1 ILE 354 HG12 -0.08 -0.11 -0.01 -0.04 1.49 1.25 2zidA1 ILE 354 HG13 -0.07 0.05 -0.27 -0.04 1.21 0.89 2zidA1 ILE 354 HG23 0.04 -0.03 -0.20 -0.04 0.93 0.70 2zidA1 ILE 354 HD13 -0.19 -0.03 -0.07 -0.04 0.88 0.56 2zidA1 GLY 355 H -0.01 0.28 -0.15 -0.55 8.43 8.01 2zidA1 GLY 355 HA2 -0.01 0.04 0.36 -0.51 4.01 3.89 2zidA1 GLY 355 HA3 -0.01 0.01 0.43 -0.51 4.01 3.93 2zidA1 MET 356 H -0.04 0.30 0.01 -0.55 8.47 8.18 2zidA1 MET 356 HA -0.05 0.07 0.42 -0.75 4.52 4.20 2zidA1 MET 356 HB2 -0.05 -0.04 -0.04 -0.04 2.15 1.98 2zidA1 MET 356 HB3 -0.05 0.09 0.08 -0.04 2.03 2.10 2zidA1 MET 356 HG2 -0.08 0.05 -0.02 -0.04 2.63 2.53 2zidA1 MET 356 HG3 -0.09 -0.00 0.05 -0.04 2.56 2.47 2zidA1 MET 356 HE3 -0.11 -0.01 -0.04 -0.04 2.10 1.89 2zidA1 THR 357 H -0.05 0.16 0.15 -0.55 8.28 7.99 2zidA1 THR 357 HA -0.05 0.07 0.86 -0.75 4.39 4.51 2zidA1 THR 357 HB -0.07 -0.12 0.15 -0.04 4.32 4.23 2zidA1 THR 357 HG23 -0.07 0.01 -0.18 -0.04 1.22 0.94 2zidA1 ASN 358 H -0.06 0.05 0.15 -0.55 8.53 8.12 2zidA1 ASN 358 HA -0.01 0.15 0.54 -0.75 4.76 4.69 2zidA1 ASN 358 HB2 -0.06 -0.05 0.12 -0.04 2.88 2.85 2zidA1 ASN 358 HB3 -0.02 0.18 0.13 -0.04 2.79 3.04 2zidA1 ASN 358 HD21 -0.11 0.13 0.07 -0.04 7.03 7.08 2zidA1 ASN 358 HD22 -0.07 0.42 0.24 -0.04 7.74 8.29 2zidA1 TYR 359 H 0.02 0.11 0.22 -0.55 8.29 8.09 2zidA1 TYR 359 HA -0.26 0.21 0.91 -0.75 4.56 4.66 2zidA1 TYR 359 HB2 -0.36 0.08 0.01 -0.04 3.06 2.75 2zidA1 TYR 359 HB3 -1.03 -0.07 0.05 -0.04 2.98 1.89 2zidA1 TYR 359 HD2 -1.04 -0.10 -0.36 -0.04 7.15 5.61 2zidA1 TYR 359 HE2 -0.21 0.04 -0.36 -0.04 6.85 6.27 2zidA1 PRO 360 HA -0.16 0.15 0.49 -0.51 4.44 4.41 2zidA1 PRO 360 HB2 -0.23 0.01 0.14 -0.04 2.28 2.16 2zidA1 PRO 360 HB3 -0.24 0.04 0.07 -0.04 2.02 1.85 2zidA1 PRO 360 HG2 -0.84 0.00 0.08 -0.04 2.03 1.24 2zidA1 PRO 360 HG3 -0.44 0.01 0.10 -0.04 2.03 1.65 2zidA1 PRO 360 HD2 -1.54 0.06 0.18 -0.04 3.68 2.34 2zidA1 PRO 360 HD3 -0.48 0.19 0.17 -0.04 3.65 3.49 2zidA1 PHE 361 H 0.06 0.45 0.06 -0.55 8.34 8.35 2zidA1 PHE 361 HA 0.26 -0.01 0.35 -0.75 4.62 4.47 2zidA1 PHE 361 HB2 0.07 0.02 0.02 -0.04 3.15 3.22 2zidA1 PHE 361 HB3 0.05 -0.04 -0.10 -0.04 3.06 2.93 2zidA1 PHE 361 HD2 0.02 0.03 -0.06 -0.04 7.28 7.23 2zidA1 PHE 361 HE2 -0.22 0.03 -0.14 -0.04 7.38 7.02 2zidA1 PHE 361 HZ -0.25 0.12 -0.19 -0.04 7.32 6.97 2zidA1 LYS 362 H 0.21 0.05 0.20 -0.55 8.42 8.32 2zidA1 LYS 362 HA 0.07 0.23 0.77 -0.75 4.32 4.64 2zidA1 LYS 362 HB2 0.07 -0.07 0.10 -0.04 1.87 1.94 2zidA1 LYS 362 HB3 0.04 -0.02 0.04 -0.04 1.79 1.81 2zidA1 LYS 362 HG2 0.02 0.05 -0.04 -0.04 1.46 1.44 2zidA1 LYS 362 HG3 0.05 0.11 0.05 -0.04 1.46 1.64 2zidA1 LYS 362 HD2 0.04 -0.03 0.02 -0.04 1.69 1.67 2zidA1 LYS 362 HD3 0.02 -0.03 0.01 -0.04 1.68 1.63 2zidA1 LYS 362 HE2 -0.01 0.04 0.02 -0.04 2.99 3.00 2zidA1 LYS 362 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 2zidA1 ASP 363 H 0.11 0.12 0.11 -0.55 8.40 8.20 2zidA1 ASP 363 HA 0.02 0.22 0.62 -0.75 4.63 4.74 2zidA1 ASP 363 HB2 -0.01 -0.10 0.14 -0.04 2.71 2.70 2zidA1 ASP 363 HB3 0.01 0.17 -0.13 -0.04 2.70 2.72 2zidA1 LEU 364 H -0.04 0.19 0.12 -0.55 8.37 8.09 2zidA1 LEU 364 HA -0.07 0.09 0.34 -0.75 4.35 3.94 2zidA1 LEU 364 HB2 -0.09 -0.01 0.15 -0.04 1.64 1.65 2zidA1 LEU 364 HB3 -0.08 0.08 -0.06 -0.04 1.64 1.54 2zidA1 LEU 364 HG -0.10 0.01 -0.02 -0.04 1.64 1.49 2zidA1 LEU 364 HD13 -0.09 0.00 -0.07 -0.04 0.93 0.74 2zidA1 LEU 364 HD23 -0.15 0.01 -0.03 -0.04 0.89 0.68 2zidA1 ASN 365 H -0.03 0.05 -0.13 -0.55 8.53 7.87 2zidA1 ASN 365 HA -0.03 0.12 0.34 -0.75 4.76 4.43 2zidA1 ASN 365 HB2 -0.02 -0.03 0.08 -0.04 2.88 2.87 2zidA1 ASN 365 HB3 -0.01 -0.04 -0.01 -0.04 2.79 2.69 2zidA1 ASN 365 HD21 0.00 0.03 -0.06 -0.04 7.03 6.95 2zidA1 ASN 365 HD22 0.00 -0.03 -0.15 -0.04 7.74 7.52 2zidA1 GLU 366 H 0.00 0.10 -0.49 -0.55 8.60 7.67 2zidA1 GLU 366 HA 0.00 0.13 0.45 -0.75 4.29 4.12 2zidA1 GLU 366 HB2 0.09 -0.15 0.09 -0.04 2.09 2.08 2zidA1 GLU 366 HB3 0.20 0.02 0.02 -0.04 1.99 2.18 2zidA1 GLU 366 HG2 0.14 0.05 0.12 -0.04 2.34 2.61 2zidA1 GLU 366 HG3 0.06 0.04 0.07 -0.04 2.34 2.47 2zidA1 LEU 367 H -0.11 0.48 -0.42 -0.55 8.37 7.77 2zidA1 LEU 367 HA -0.41 0.10 0.73 -0.75 4.35 4.02 2zidA1 LEU 367 HB2 -0.16 0.17 0.02 -0.04 1.64 1.63 2zidA1 LEU 367 HB3 -0.26 -0.26 0.08 -0.04 1.64 1.16 2zidA1 LEU 367 HG -0.23 0.10 -0.07 -0.04 1.64 1.40 2zidA1 LEU 367 HD13 -0.15 -0.03 -0.10 -0.04 0.93 0.60 2zidA1 LEU 367 HD23 -1.00 0.00 -0.13 -0.04 0.89 -0.28 2zidA1 ASP 368 H -0.17 -0.19 0.19 -0.55 8.40 7.67 2zidA1 ASP 368 HA 0.01 0.28 0.85 -0.75 4.63 5.01 2zidA1 ASP 368 HB2 0.04 0.21 -0.12 -0.04 2.71 2.80 2zidA1 ASP 368 HB3 0.02 -0.07 0.02 -0.04 2.70 2.62 2zidA1 ASP 369 H -0.07 -0.07 0.16 -0.55 8.40 7.88 2zidA1 ASP 369 HA 0.04 0.13 0.47 -0.75 4.63 4.52 2zidA1 ASP 369 HB2 -0.00 0.13 0.10 -0.04 2.71 2.90 2zidA1 ASP 369 HB3 -0.05 -0.09 0.20 -0.04 2.70 2.72 2zidA1 ILE 370 H -0.03 0.27 0.27 -0.55 8.25 8.21 2zidA1 ILE 370 HA -0.04 0.11 0.38 -0.75 4.18 3.88 2zidA1 ILE 370 HB 0.01 0.20 0.23 -0.04 1.89 2.29 2zidA1 ILE 370 HG12 -0.00 0.01 -0.10 -0.04 1.49 1.35 2zidA1 ILE 370 HG13 0.02 0.03 0.08 -0.04 1.21 1.30 2zidA1 ILE 370 HG23 -0.21 -0.02 0.04 -0.04 0.93 0.70 2zidA1 ILE 370 HD13 0.13 -0.01 -0.01 -0.04 0.88 0.96 2zidA1 GLU 371 H -0.32 0.05 -0.21 -0.55 8.60 7.58 2zidA1 GLU 371 HA -0.26 0.16 0.40 -0.75 4.29 3.84 2zidA1 GLU 371 HB2 -0.80 -0.00 0.07 -0.04 2.09 1.31 2zidA1 GLU 371 HB3 -0.13 -0.08 0.04 -0.04 1.99 1.78 2zidA1 GLU 371 HG2 0.34 -0.00 -0.18 -0.04 2.34 2.45 2zidA1 GLU 371 HG3 0.08 0.08 0.02 -0.04 2.34 2.48 2zidA1 SER 372 H -0.02 0.10 -0.19 -0.55 8.46 7.80 2zidA1 SER 372 HA -0.04 0.11 0.47 -0.75 4.49 4.27 2zidA1 SER 372 HB2 -0.06 0.07 0.13 -0.04 3.95 4.06 2zidA1 SER 372 HB3 -0.07 0.05 -0.03 -0.04 3.93 3.84 2zidA1 LEU 373 H -0.06 0.46 -0.12 -0.55 8.37 8.10 2zidA1 LEU 373 HA -0.09 0.02 0.41 -0.75 4.35 3.94 2zidA1 LEU 373 HB2 -0.04 0.06 0.05 -0.04 1.64 1.66 2zidA1 LEU 373 HB3 -0.05 -0.00 -0.03 -0.04 1.64 1.52 2zidA1 LEU 373 HG -0.07 0.01 -0.18 -0.04 1.64 1.36 2zidA1 LEU 373 HD13 -0.03 0.02 -0.22 -0.04 0.93 0.66 2zidA1 LEU 373 HD23 -0.08 0.02 -0.11 -0.04 0.89 0.68 2zidA1 ASN 374 H -0.03 0.57 -0.18 -0.55 8.53 8.35 2zidA1 ASN 374 HA -0.02 0.02 0.45 -0.75 4.76 4.45 2zidA1 ASN 374 HB2 0.05 0.05 0.17 -0.04 2.88 3.11 2zidA1 ASN 374 HB3 0.07 0.06 0.01 -0.04 2.79 2.89 2zidA1 ASN 374 HD21 0.12 -0.19 -0.02 -0.04 7.03 6.90 2zidA1 ASN 374 HD22 0.18 0.55 0.11 -0.04 7.74 8.54 2zidA1 TYR 375 H -0.00 0.42 -0.18 -0.55 8.29 7.98 2zidA1 TYR 375 HA -0.20 0.05 0.41 -0.75 4.56 4.07 2zidA1 TYR 375 HB2 -0.49 0.01 0.09 -0.04 3.06 2.63 2zidA1 TYR 375 HB3 -0.72 0.06 0.20 -0.04 2.98 2.49 2zidA1 TYR 375 HD2 -0.78 0.02 -0.03 -0.04 7.15 6.33 2zidA1 TYR 375 HE2 -0.31 0.03 -0.03 -0.04 6.85 6.50 2zidA1 ALA 376 H -0.22 0.59 -0.16 -0.55 8.40 8.07 2zidA1 ALA 376 HA -0.56 -0.01 0.36 -0.75 4.34 3.37 2zidA1 ALA 376 HB3 -0.17 0.01 0.07 -0.04 1.41 1.28 2zidA1 LYS 377 H -0.14 0.58 -0.15 -0.55 8.42 8.15 2zidA1 LYS 377 HA -0.08 -0.02 0.36 -0.75 4.32 3.83 2zidA1 LYS 377 HB2 -0.07 0.04 0.14 -0.04 1.87 1.94 2zidA1 LYS 377 HB3 -0.05 0.11 0.13 -0.04 1.79 1.94 2zidA1 LYS 377 HG2 -0.02 0.01 -0.18 -0.04 1.46 1.24 2zidA1 LYS 377 HG3 -0.03 -0.05 0.04 -0.04 1.46 1.38 2zidA1 LYS 377 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.59 2zidA1 LYS 377 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.62 2zidA1 LYS 377 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2zidA1 LYS 377 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2zidA1 GLU 378 H -0.14 0.46 -0.27 -0.55 8.60 8.10 2zidA1 GLU 378 HA -0.04 0.04 0.49 -0.75 4.29 4.02 2zidA1 GLU 378 HB2 -0.03 -0.01 0.08 -0.04 2.09 2.09 2zidA1 GLU 378 HB3 -0.11 0.10 0.14 -0.04 1.99 2.08 2zidA1 GLU 378 HG2 -0.05 0.01 -0.24 -0.04 2.34 2.02 2zidA1 GLU 378 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.27 2zidA1 ALA 379 H -0.38 0.65 -0.02 -0.55 8.40 8.10 2zidA1 ALA 379 HA -0.17 0.06 0.44 -0.75 4.34 3.92 2zidA1 ALA 379 HB3 -0.59 -0.01 0.05 -0.04 1.41 0.81 2zidA1 PHE 380 H -0.02 0.65 -0.12 -0.55 8.34 8.30 2zidA1 PHE 380 HA -0.11 0.24 0.39 -0.75 4.62 4.39 2zidA1 PHE 380 HB2 -0.13 0.02 0.09 -0.04 3.15 3.09 2zidA1 PHE 380 HB3 -0.10 0.12 0.06 -0.04 3.06 3.10 2zidA1 PHE 380 HD2 -0.06 0.03 -0.06 -0.04 7.28 7.15 2zidA1 PHE 380 HE2 -0.03 -0.08 0.03 -0.04 7.38 7.25 2zidA1 PHE 380 HZ -0.03 -0.02 0.02 -0.04 7.32 7.25 2zidA1 THR 381 H -0.01 0.31 -0.45 -0.55 8.28 7.59 2zidA1 THR 381 HA -0.18 0.11 0.74 -0.75 4.39 4.31 2zidA1 THR 381 HB -0.03 -0.05 0.18 -0.04 4.32 4.38 2zidA1 THR 381 HG23 0.07 -0.00 0.00 -0.04 1.22 1.25 2zidA1 ASN 382 H -0.10 0.50 -0.43 -0.55 8.53 7.95 2zidA1 ASN 382 HA -0.06 0.20 1.00 -0.75 4.76 5.15 2zidA1 ASN 382 HB2 -0.06 0.04 0.16 -0.04 2.88 2.98 2zidA1 ASN 382 HB3 -0.03 -0.06 0.23 -0.04 2.79 2.89 2zidA1 ASN 382 HD21 -0.02 -0.11 -0.07 -0.04 7.03 6.80 2zidA1 ASN 382 HD22 -0.05 0.68 0.02 -0.04 7.74 8.35 2zidA1 GLY 383 H -0.13 0.19 -0.18 -0.55 8.43 7.76 2zidA1 GLY 383 HA2 -0.09 -0.02 0.27 -0.51 4.01 3.66 2zidA1 GLY 383 HA3 -0.05 0.14 0.61 -0.51 4.01 4.21 2zidA1 LYS 384 H -0.10 0.40 -0.11 -0.55 8.42 8.05 2zidA1 LYS 384 HA -0.02 0.11 0.89 -0.75 4.32 4.54 2zidA1 LYS 384 HB2 -0.08 0.15 -0.10 -0.04 1.87 1.79 2zidA1 LYS 384 HB3 -0.03 -0.02 -0.19 -0.04 1.79 1.52 2zidA1 LYS 384 HG2 0.02 -0.03 -0.11 -0.04 1.46 1.30 2zidA1 LYS 384 HG3 0.03 -0.04 -0.06 -0.04 1.46 1.36 2zidA1 LYS 384 HD2 -0.01 0.03 -0.42 -0.04 1.69 1.25 2zidA1 LYS 384 HD3 -0.02 0.07 -0.14 -0.04 1.68 1.54 2zidA1 LYS 384 HE2 0.09 -0.04 -0.07 -0.04 2.99 2.92 2zidA1 LYS 384 HE3 0.05 -0.02 -0.07 -0.04 2.99 2.91 2zidA1 SER 385 H 0.00 0.12 0.15 -0.55 8.46 8.18 2zidA1 SER 385 HA 0.02 0.19 0.51 -0.75 4.49 4.46 2zidA1 SER 385 HB2 0.05 -0.03 0.18 -0.04 3.95 4.10 2zidA1 SER 385 HB3 0.01 0.16 0.13 -0.04 3.93 4.19 2zidA1 MET 386 H 0.17 0.20 0.19 -0.55 8.47 8.49 2zidA1 MET 386 HA 0.08 0.15 0.45 -0.75 4.52 4.45 2zidA1 MET 386 HB2 0.09 0.08 0.16 -0.04 2.15 2.44 2zidA1 MET 386 HB3 0.06 0.01 0.13 -0.04 2.03 2.18 2zidA1 MET 386 HG2 -0.07 0.02 0.05 -0.04 2.63 2.59 2zidA1 MET 386 HG3 -0.01 0.02 -0.06 -0.04 2.56 2.47 2zidA1 MET 386 HE3 -0.29 0.03 -0.00 -0.04 2.10 1.80 2zidA1 GLU 387 H 0.06 0.09 -0.07 -0.55 8.60 8.13 2zidA1 GLU 387 HA 0.05 0.15 0.42 -0.75 4.29 4.16 2zidA1 GLU 387 HB2 0.04 -0.06 0.11 -0.04 2.09 2.14 2zidA1 GLU 387 HB3 0.05 0.09 -0.09 -0.04 1.99 1.99 2zidA1 GLU 387 HG2 0.04 -0.03 0.04 -0.04 2.34 2.35 2zidA1 GLU 387 HG3 0.03 0.05 0.02 -0.04 2.34 2.40 2zidA1 THR 388 H 0.06 0.04 -0.28 -0.55 8.28 7.54 2zidA1 THR 388 HA 0.09 0.11 0.40 -0.75 4.39 4.23 2zidA1 THR 388 HB 0.05 0.07 0.07 -0.04 4.32 4.47 2zidA1 THR 388 HG23 0.08 0.03 -0.08 -0.04 1.22 1.21 2zidA1 ILE 389 H 0.06 0.37 -0.37 -0.55 8.25 7.75 2zidA1 ILE 389 HA 0.15 0.06 0.40 -0.75 4.18 4.04 2zidA1 ILE 389 HB 0.01 0.09 0.17 -0.04 1.89 2.11 2zidA1 ILE 389 HG12 -0.23 -0.04 -0.07 -0.04 1.49 1.11 2zidA1 ILE 389 HG13 -0.01 0.13 -0.12 -0.04 1.21 1.17 2zidA1 ILE 389 HG23 -0.09 -0.03 -0.13 -0.04 0.93 0.64 2zidA1 ILE 389 HD13 -0.02 -0.02 -0.17 -0.04 0.88 0.63 2zidA1 MET 390 H 0.06 0.68 -0.06 -0.55 8.47 8.61 2zidA1 MET 390 HA 0.07 -0.06 0.33 -0.75 4.52 4.11 2zidA1 MET 390 HB2 0.06 0.06 0.11 -0.04 2.15 2.34 2zidA1 MET 390 HB3 0.08 0.08 -0.07 -0.04 2.03 2.09 2zidA1 MET 390 HG2 0.02 0.15 0.01 -0.04 2.63 2.76 2zidA1 MET 390 HG3 0.04 0.14 -0.14 -0.04 2.56 2.56 2zidA1 MET 390 HE3 0.09 0.03 -0.45 -0.04 2.10 1.72 2zidA1 ASP 391 H 0.11 0.38 -0.46 -0.55 8.40 7.88 2zidA1 ASP 391 HA 0.10 0.05 0.47 -0.75 4.63 4.50 2zidA1 ASP 391 HB2 0.11 -0.01 0.08 -0.04 2.71 2.84 2zidA1 ASP 391 HB3 0.15 0.12 0.17 -0.04 2.70 3.10 2zidA1 SER 392 H 0.21 0.43 -0.12 -0.55 8.46 8.44 2zidA1 SER 392 HA 0.38 0.11 0.50 -0.75 4.49 4.72 2zidA1 SER 392 HB2 0.29 0.04 0.18 -0.04 3.95 4.42 2zidA1 SER 392 HB3 0.46 -0.03 0.11 -0.04 3.93 4.42 2zidA1 ILE 393 H 0.17 0.57 -0.10 -0.55 8.25 8.34 2zidA1 ILE 393 HA 0.33 -0.08 0.46 -0.75 4.18 4.13 2zidA1 ILE 393 HB 0.09 0.12 0.09 -0.04 1.89 2.15 2zidA1 ILE 393 HG12 0.01 -0.12 0.02 -0.04 1.49 1.36 2zidA1 ILE 393 HG13 0.05 0.19 0.03 -0.04 1.21 1.44 2zidA1 ILE 393 HG23 -0.01 -0.04 -0.13 -0.04 0.93 0.71 2zidA1 ILE 393 HD13 -0.05 -0.01 -0.11 -0.04 0.88 0.66 2zidA1 ARG 394 H 0.12 0.62 -0.21 -0.55 8.46 8.44 2zidA1 ARG 394 HA 0.22 -0.03 0.41 -0.75 4.34 4.19 2zidA1 ARG 394 HB2 0.06 0.12 0.14 -0.04 1.90 2.18 2zidA1 ARG 394 HB3 0.04 -0.05 0.03 -0.04 1.80 1.77 2zidA1 ARG 394 HG2 0.21 -0.19 0.17 -0.04 1.67 1.82 2zidA1 ARG 394 HG3 0.14 0.20 0.10 -0.04 1.67 2.07 2zidA1 ARG 394 HD2 0.00 -0.08 -0.00 -0.04 3.22 3.10 2zidA1 ARG 394 HD3 0.05 0.17 -0.10 -0.04 3.22 3.30 2zidA1 MET 395 H -0.03 0.21 -0.60 -0.55 8.47 7.51 2zidA1 MET 395 HA -0.17 0.11 0.79 -0.75 4.52 4.49 2zidA1 MET 395 HB2 -0.55 0.10 0.18 -0.04 2.15 1.83 2zidA1 MET 395 HB3 -0.77 0.02 -0.04 -0.04 2.03 1.21 2zidA1 MET 395 HG2 -0.26 -0.05 -0.07 -0.04 2.63 2.20 2zidA1 MET 395 HG3 -1.00 -0.04 -0.02 -0.04 2.56 1.45 2zidA1 MET 395 HE3 -0.18 0.02 -0.01 -0.04 2.10 1.88 2zidA1 ILE 396 H -0.02 0.63 0.21 -0.55 8.25 8.52 2zidA1 ILE 396 HA -0.18 0.22 0.91 -0.75 4.18 4.38 2zidA1 ILE 396 HB -0.19 -0.05 -0.04 -0.04 1.89 1.56 2zidA1 ILE 396 HG12 -0.16 -0.04 -0.06 -0.04 1.49 1.19 2zidA1 ILE 396 HG13 -0.08 0.28 -0.01 -0.04 1.21 1.36 2zidA1 ILE 396 HG23 -0.58 -0.05 -0.11 -0.04 0.93 0.15 2zidA1 ILE 396 HD13 -0.16 0.05 -0.14 -0.04 0.88 0.59 2zidA1 GLY 397 H 0.11 0.46 0.18 -0.55 8.43 8.64 2zidA1 GLY 397 HA2 0.20 -0.10 0.37 -0.51 4.01 3.97 2zidA1 GLY 397 HA3 0.09 0.01 0.36 -0.51 4.01 3.97 2zidA1 ARG 398 H 0.00 0.02 0.17 -0.55 8.46 8.10 2zidA1 ARG 398 HA -0.10 0.26 0.22 -0.75 4.34 3.97 2zidA1 ARG 398 HB2 -0.05 -0.20 0.11 -0.04 1.90 1.72 2zidA1 ARG 398 HB3 -0.09 0.18 0.13 -0.04 1.80 1.98 2zidA1 ARG 398 HG2 -0.14 0.35 0.04 -0.04 1.67 1.88 2zidA1 ARG 398 HG3 -0.08 -0.08 0.09 -0.04 1.67 1.55 2zidA1 ARG 398 HD2 -0.13 0.01 0.08 -0.04 3.22 3.14 2zidA1 ARG 398 HD3 -0.10 0.04 0.05 -0.04 3.22 3.17 2zidA1 ASP 399 H -0.07 0.00 -0.26 -0.55 8.40 7.52 2zidA1 ASP 399 HA -0.04 0.11 0.37 -0.75 4.63 4.31 2zidA1 ASP 399 HB2 -0.45 0.04 0.01 -0.04 2.71 2.26 2zidA1 ASP 399 HB3 -0.19 0.14 0.04 -0.04 2.70 2.65 2zidA1 ASN 400 H 0.07 0.43 -0.55 -0.55 8.53 7.93 2zidA1 ASN 400 HA 0.23 -0.03 0.44 -0.75 4.76 4.64 2zidA1 ASN 400 HB2 0.01 0.24 -0.06 -0.04 2.88 3.03 2zidA1 ASN 400 HB3 0.03 -0.13 0.07 -0.04 2.79 2.71 2zidA1 ASN 400 HD21 0.15 0.15 0.04 -0.04 7.03 7.33 2zidA1 ASN 400 HD22 0.05 0.27 -0.17 -0.04 7.74 7.85 2zidA1 ALA 401 H -0.03 0.39 -0.41 -0.55 8.40 7.81 2zidA1 ALA 401 HA 0.06 0.12 0.65 -0.75 4.34 4.41 2zidA1 ALA 401 HB3 -0.16 0.09 0.04 -0.04 1.41 1.33 2zidA1 ARG 402 H -0.01 0.29 -0.45 -0.55 8.46 7.74 2zidA1 ARG 402 HA 0.05 0.20 0.89 -0.75 4.34 4.74 2zidA1 ARG 402 HB2 -0.01 -0.03 0.04 -0.04 1.90 1.86 2zidA1 ARG 402 HB3 0.41 -0.09 0.07 -0.04 1.80 2.16 2zidA1 ARG 402 HG2 -0.71 -0.03 -0.14 -0.04 1.67 0.75 2zidA1 ARG 402 HG3 -0.14 0.16 -0.15 -0.04 1.67 1.50 2zidA1 ARG 402 HD2 0.08 -0.16 -0.19 -0.04 3.22 2.91 2zidA1 ARG 402 HD3 0.35 -0.07 -0.08 -0.04 3.22 3.38 2zidA1 THR 403 H -0.05 0.14 -0.23 -0.55 8.28 7.60 2zidA1 THR 403 HA -0.31 0.04 0.41 -0.75 4.39 3.77 2zidA1 THR 403 HB -0.21 0.20 0.09 -0.04 4.32 4.36 2zidA1 THR 403 HG23 -0.19 -0.03 0.01 -0.04 1.22 0.97 2zidA1 PRO 404 HA -0.46 0.09 0.45 -0.51 4.44 4.01 2zidA1 PRO 404 HB2 -0.44 -0.04 0.00 -0.04 2.28 1.77 2zidA1 PRO 404 HB3 -1.90 -0.01 0.03 -0.04 2.02 0.10 2zidA1 PRO 404 HG2 -0.33 -0.02 0.03 -0.04 2.03 1.67 2zidA1 PRO 404 HG3 -0.58 -0.01 0.09 -0.04 2.03 1.48 2zidA1 PRO 404 HD2 -0.29 0.07 -0.21 -0.04 3.68 3.20 2zidA1 PRO 404 HD3 -0.41 0.09 0.01 -0.04 3.65 3.30 2zidA1 MET 405 H -0.18 0.58 0.30 -0.55 8.47 8.62 2zidA1 MET 405 HA -0.27 -0.03 0.42 -0.75 4.52 3.88 2zidA1 MET 405 HB2 -0.09 0.02 0.25 -0.04 2.15 2.28 2zidA1 MET 405 HB3 -0.09 0.21 0.25 -0.04 2.03 2.36 2zidA1 MET 405 HG2 -1.16 -0.02 -0.02 -0.04 2.63 1.39 2zidA1 MET 405 HG3 -1.73 -0.02 -0.26 -0.04 2.56 0.50 2zidA1 MET 405 HE3 -0.46 -0.02 -0.01 -0.04 2.10 1.56 2zidA1 GLN 406 H -0.37 0.07 0.16 -0.55 8.47 7.79 2zidA1 GLN 406 HA -0.14 0.17 0.91 -0.75 4.36 4.54 2zidA1 GLN 406 HB2 -0.14 -0.08 0.24 -0.04 2.15 2.13 2zidA1 GLN 406 HB3 -0.02 0.14 0.24 -0.04 2.02 2.34 2zidA1 GLN 406 HG2 -0.06 -0.03 -0.00 -0.04 2.40 2.27 2zidA1 GLN 406 HG3 -0.14 0.16 -0.02 -0.04 2.39 2.35 2zidA1 GLN 406 HE21 -0.00 -0.15 -0.10 -0.04 6.97 6.68 2zidA1 GLN 406 HE22 0.01 0.62 0.18 -0.04 7.69 8.46 2zidA1 TRP 407 H 0.07 0.54 0.27 -0.55 7.97 8.30 2zidA1 TRP 407 HA -0.14 -0.05 0.79 -0.75 4.62 4.46 2zidA1 TRP 407 HB2 -0.08 0.17 0.14 -0.04 3.23 3.42 2zidA1 TRP 407 HB3 -0.14 -0.07 0.02 -0.04 3.23 3.00 2zidA1 TRP 407 HD1 -0.01 0.07 -0.18 -0.04 7.22 7.06 2zidA1 TRP 407 HE1 -0.24 0.60 0.16 -0.04 10.20 10.68 2zidA1 TRP 407 HE3 -0.40 -0.06 0.03 -0.04 7.59 7.11 2zidA1 TRP 407 HZ2 -1.89 -0.03 -0.09 -0.04 7.44 5.39 2zidA1 TRP 407 HZ3 -1.28 -0.01 -0.01 -0.04 7.13 5.78 2zidA1 TRP 407 HH2 -0.13 -0.01 -0.04 -0.04 7.19 6.97 2zidA1 ASP 408 H 0.15 0.56 0.13 -0.55 8.40 8.69 2zidA1 ASP 408 HA 0.08 0.01 0.35 -0.75 4.63 4.32 2zidA1 ASP 408 HB2 0.07 -0.12 0.16 -0.04 2.71 2.78 2zidA1 ASP 408 HB3 0.08 0.16 -0.06 -0.04 2.70 2.85 2zidA1 ALA 409 H 0.09 0.13 0.06 -0.55 8.40 8.13 2zidA1 ALA 409 HA 0.32 0.27 0.69 -0.75 4.34 4.87 2zidA1 ALA 409 HB3 0.05 0.03 0.09 -0.04 1.41 1.54 2zidA1 SER 410 H 0.11 -0.03 -0.42 -0.55 8.46 7.58 2zidA1 SER 410 HA 0.08 0.17 0.52 -0.75 4.49 4.51 2zidA1 SER 410 HB2 0.03 -0.02 0.13 -0.04 3.95 4.05 2zidA1 SER 410 HB3 0.04 0.00 0.01 -0.04 3.93 3.95 2zidA1 GLN 411 H 0.03 0.13 0.11 -0.55 8.47 8.19 2zidA1 GLN 411 HA 0.02 0.07 0.42 -0.75 4.36 4.12 2zidA1 GLN 411 HB2 0.02 0.03 0.11 -0.04 2.15 2.27 2zidA1 GLN 411 HB3 0.01 -0.03 0.13 -0.04 2.02 2.09 2zidA1 GLN 411 HG2 0.00 0.09 -0.37 -0.04 2.40 2.09 2zidA1 GLN 411 HG3 0.01 -0.02 -0.04 -0.04 2.39 2.29 2zidA1 GLN 411 HE21 0.01 -0.01 -0.18 -0.04 6.97 6.74 2zidA1 GLN 411 HE22 0.02 0.04 -0.11 -0.04 7.69 7.60 2zidA1 ASN 412 H -0.11 0.18 0.17 -0.55 8.53 8.23 2zidA1 ASN 412 HA -0.15 0.05 0.32 -0.75 4.76 4.23 2zidA1 ASN 412 HB2 0.05 0.25 -0.03 -0.04 2.88 3.10 2zidA1 ASN 412 HB3 0.17 -0.07 0.16 -0.04 2.79 3.01 2zidA1 ASN 412 HD21 0.04 0.58 -0.33 -0.04 7.03 7.28 2zidA1 ASN 412 HD22 0.04 0.00 -0.52 -0.04 7.74 7.21 2zidA1 ALA 413 H -0.42 0.38 -0.41 -0.55 8.40 7.41 2zidA1 ALA 413 HA -0.09 0.29 0.18 -0.75 4.34 3.96 2zidA1 ALA 413 HB3 -0.21 0.02 0.11 -0.04 1.41 1.29 2zidA1 GLY 414 H 0.02 0.61 -0.58 -0.55 8.43 7.94 2zidA1 GLY 414 HA2 0.03 0.02 0.17 -0.51 4.01 3.72 2zidA1 GLY 414 HA3 0.10 -0.00 0.40 -0.51 4.01 4.01 2zidA1 PHE 415 H 0.23 0.48 -0.40 -0.55 8.34 8.11 2zidA1 PHE 415 HA 0.15 0.10 0.59 -0.75 4.62 4.71 2zidA1 PHE 415 HB2 0.16 0.28 0.07 -0.04 3.15 3.62 2zidA1 PHE 415 HB3 0.04 0.25 0.16 -0.04 3.06 3.47 2zidA1 PHE 415 HD2 0.14 0.16 -0.21 -0.04 7.28 7.33 2zidA1 PHE 415 HE2 0.22 -0.08 -0.38 -0.04 7.38 7.10 2zidA1 PHE 415 HZ 0.30 0.06 -0.06 -0.04 7.32 7.58 2zidA1 SER 416 H 0.05 0.29 -0.03 -0.55 8.46 8.23 2zidA1 SER 416 HA -0.22 0.18 0.50 -0.75 4.49 4.20 2zidA1 SER 416 HB2 -0.56 0.09 -0.21 -0.04 3.95 3.23 2zidA1 SER 416 HB3 0.03 0.11 -0.18 -0.04 3.93 3.84 2zidA1 THR 417 H -0.08 0.01 0.08 -0.55 8.28 7.74 2zidA1 THR 417 HA -0.02 0.24 0.73 -0.75 4.39 4.58 2zidA1 THR 417 HB -0.02 0.04 0.09 -0.04 4.32 4.39 2zidA1 THR 417 HG23 -0.05 0.01 -0.11 -0.04 1.22 1.04 2zidA1 ALA 418 H -0.02 -0.14 -0.18 -0.55 8.40 7.51 2zidA1 ALA 418 HA 0.00 0.13 0.42 -0.75 4.34 4.14 2zidA1 ALA 418 HB3 0.03 0.00 -0.11 -0.04 1.41 1.29 2zidA1 ASP 419 H 0.02 0.13 0.13 -0.55 8.40 8.13 2zidA1 ASP 419 HA 0.02 0.07 0.37 -0.75 4.63 4.34 2zidA1 ASP 419 HB2 0.02 -0.03 0.12 -0.04 2.71 2.78 2zidA1 ASP 419 HB3 0.02 0.02 -0.03 -0.04 2.70 2.67 2zidA1 LYS 420 H 0.04 0.12 -0.16 -0.55 8.42 7.86 2zidA1 LYS 420 HA 0.04 0.16 0.69 -0.75 4.32 4.45 2zidA1 LYS 420 HB2 0.05 -0.01 -0.11 -0.04 1.87 1.75 2zidA1 LYS 420 HB3 0.03 0.09 0.01 -0.04 1.79 1.88 2zidA1 LYS 420 HG2 0.03 0.19 -0.33 -0.04 1.46 1.30 2zidA1 LYS 420 HG3 0.03 -0.09 -0.25 -0.04 1.46 1.11 2zidA1 LYS 420 HD2 0.02 0.02 -0.04 -0.04 1.69 1.65 2zidA1 LYS 420 HD3 0.02 -0.03 -0.07 -0.04 1.68 1.56 2zidA1 LYS 420 HE2 0.03 -0.04 -0.07 -0.04 2.99 2.86 2zidA1 LYS 420 HE3 0.03 0.07 -0.09 -0.04 2.99 2.96 2zidA1 THR 421 H 0.05 0.14 0.06 -0.55 8.28 7.97 2zidA1 THR 421 HA 0.25 0.04 0.80 -0.75 4.39 4.73 2zidA1 THR 421 HB 0.24 0.06 0.13 -0.04 4.32 4.71 2zidA1 THR 421 HG23 0.31 -0.03 -0.11 -0.04 1.22 1.35 2zidA1 TRP 422 H 0.57 0.62 0.30 -0.55 7.97 8.91 2zidA1 TRP 422 HA 0.04 0.02 0.30 -0.75 4.62 4.22 2zidA1 TRP 422 HB2 0.05 -0.06 0.07 -0.04 3.23 3.25 2zidA1 TRP 422 HB3 0.09 0.06 0.11 -0.04 3.23 3.44 2zidA1 TRP 422 HD1 0.21 0.12 0.27 -0.04 7.22 7.78 2zidA1 TRP 422 HE1 0.11 0.04 -0.20 -0.04 10.20 10.11 2zidA1 TRP 422 HE3 0.05 0.01 -0.10 -0.04 7.59 7.52 2zidA1 TRP 422 HZ2 0.37 0.04 -0.08 -0.04 7.44 7.73 2zidA1 TRP 422 HZ3 0.08 -0.08 -0.09 -0.04 7.13 7.01 2zidA1 TRP 422 HH2 0.26 -0.08 -0.07 -0.04 7.19 7.26 2zidA1 LEU 423 H -0.69 0.18 -0.10 -0.55 8.37 7.21 2zidA1 LEU 423 HA -0.48 0.20 0.72 -0.75 4.35 4.03 2zidA1 LEU 423 HB2 -1.40 0.01 0.01 -0.04 1.64 0.23 2zidA1 LEU 423 HB3 -0.61 0.07 -0.07 -0.04 1.64 0.99 2zidA1 LEU 423 HG -2.09 -0.06 -0.18 -0.04 1.64 -0.73 2zidA1 LEU 423 HD13 -0.55 0.03 -0.14 -0.04 0.93 0.23 2zidA1 LEU 423 HD23 -0.35 -0.01 0.06 -0.04 0.89 0.55 2zidA1 PRO 424 HA -0.16 -0.02 0.51 -0.51 4.44 4.27 2zidA1 PRO 424 HB2 -0.16 0.09 -0.06 -0.04 2.28 2.12 2zidA1 PRO 424 HB3 -0.13 0.00 0.08 -0.04 2.02 1.93 2zidA1 PRO 424 HG2 -1.42 -0.00 0.00 -0.04 2.03 0.57 2zidA1 PRO 424 HG3 -0.46 0.00 0.03 -0.04 2.03 1.56 2zidA1 PRO 424 HD2 -0.31 0.09 0.19 -0.04 3.68 3.61 2zidA1 PRO 424 HD3 -0.20 0.19 0.13 -0.04 3.65 3.72 2zidA1 VAL 425 H -0.08 0.05 0.17 -0.55 8.24 7.83 2zidA1 VAL 425 HA -0.13 0.16 0.54 -0.75 4.13 3.95 2zidA1 VAL 425 HB -0.12 -0.08 0.06 -0.04 2.12 1.94 2zidA1 VAL 425 HG13 -0.24 0.05 -0.19 -0.04 0.97 0.55 2zidA1 VAL 425 HG23 -0.13 -0.01 0.01 -0.04 0.95 0.78 2zidA1 ASN 426 H 0.03 0.20 0.11 -0.55 8.53 8.33 2zidA1 ASN 426 HA 0.15 0.14 0.44 -0.75 4.76 4.74 2zidA1 ASN 426 HB2 0.07 0.13 0.10 -0.04 2.88 3.14 2zidA1 ASN 426 HB3 0.03 -0.05 0.09 -0.04 2.79 2.81 2zidA1 ASN 426 HD21 -0.16 0.11 0.09 -0.04 7.03 7.02 2zidA1 ASN 426 HD22 -0.05 0.09 -0.13 -0.04 7.74 7.61 2zidA1 PRO 427 HA 0.14 0.09 0.43 -0.51 4.44 4.58 2zidA1 PRO 427 HB2 -0.08 0.02 0.05 -0.04 2.28 2.23 2zidA1 PRO 427 HB3 -0.03 0.03 0.13 -0.04 2.02 2.10 2zidA1 PRO 427 HG2 -0.13 0.05 0.10 -0.04 2.03 2.01 2zidA1 PRO 427 HG3 0.01 0.07 0.11 -0.04 2.03 2.19 2zidA1 PRO 427 HD2 -0.23 0.09 0.23 -0.04 3.68 3.72 2zidA1 PRO 427 HD3 -0.08 0.22 0.26 -0.04 3.65 4.01 2zidA1 ASN 428 H -0.04 0.13 -0.40 -0.55 8.53 7.67 2zidA1 ASN 428 HA -0.10 0.10 0.49 -0.75 4.76 4.49 2zidA1 ASN 428 HB2 -0.07 0.00 0.15 -0.04 2.88 2.93 2zidA1 ASN 428 HB3 -0.08 0.03 0.08 -0.04 2.79 2.78 2zidA1 ASN 428 HD21 -0.06 -0.02 0.01 -0.04 7.03 6.93 2zidA1 ASN 428 HD22 -0.08 0.03 0.02 -0.04 7.74 7.68 2zidA1 TYR 429 H 0.13 0.46 -0.56 -0.55 8.29 7.77 2zidA1 TYR 429 HA -0.05 0.31 0.41 -0.75 4.56 4.47 2zidA1 TYR 429 HB2 -0.03 -0.01 0.10 -0.04 3.06 3.08 2zidA1 TYR 429 HB3 -0.03 0.16 0.10 -0.04 2.98 3.16 2zidA1 TYR 429 HD2 -0.01 0.23 -0.13 -0.04 7.15 7.20 2zidA1 TYR 429 HE2 0.01 0.03 -0.12 -0.04 6.85 6.73 2zidA1 LYS 430 H -0.57 0.26 -0.37 -0.55 8.42 7.18 2zidA1 LYS 430 HA -0.33 0.04 0.36 -0.75 4.32 3.63 2zidA1 LYS 430 HB2 -0.22 -0.02 0.02 -0.04 1.87 1.62 2zidA1 LYS 430 HB3 -0.53 0.01 0.09 -0.04 1.79 1.32 2zidA1 LYS 430 HG2 -0.29 0.13 0.12 -0.04 1.46 1.38 2zidA1 LYS 430 HG3 -0.17 -0.01 -0.09 -0.04 1.46 1.15 2zidA1 LYS 430 HD2 -0.14 -0.04 -0.01 -0.04 1.69 1.46 2zidA1 LYS 430 HD3 -0.21 0.01 0.05 -0.04 1.68 1.49 2zidA1 LYS 430 HE2 -0.10 -0.04 -0.01 -0.04 2.99 2.81 2zidA1 LYS 430 HE3 -0.13 0.04 -0.03 -0.04 2.99 2.84 2zidA1 ASP 431 H -0.13 0.27 -0.33 -0.55 8.40 7.66 2zidA1 ASP 431 HA -0.05 0.12 0.76 -0.75 4.63 4.70 2zidA1 ASP 431 HB2 -0.07 0.08 0.12 -0.04 2.71 2.80 2zidA1 ASP 431 HB3 -0.05 -0.03 -0.00 -0.04 2.70 2.58 2zidA1 ILE 432 H -0.04 0.67 0.15 -0.55 8.25 8.48 2zidA1 ILE 432 HA -0.02 0.12 0.86 -0.75 4.18 4.38 2zidA1 ILE 432 HB -0.03 -0.07 0.04 -0.04 1.89 1.79 2zidA1 ILE 432 HG12 -0.03 0.04 -0.09 -0.04 1.49 1.37 2zidA1 ILE 432 HG13 -0.04 -0.07 -0.05 -0.04 1.21 1.01 2zidA1 ILE 432 HG23 -0.04 0.03 -0.26 -0.04 0.93 0.62 2zidA1 ILE 432 HD13 -0.05 0.03 -0.01 -0.04 0.88 0.81 2zidA1 ASN 433 H -0.02 0.26 0.12 -0.55 8.53 8.34 2zidA1 ASN 433 HA -0.08 0.27 0.47 -0.75 4.76 4.66 2zidA1 ASN 433 HB2 0.03 -0.14 -0.59 -0.04 2.88 2.14 2zidA1 ASN 433 HB3 0.06 0.37 -0.30 -0.04 2.79 2.88 2zidA1 ASN 433 HD21 0.01 0.01 -0.29 -0.04 7.03 6.73 2zidA1 ASN 433 HD22 0.03 0.58 -0.60 -0.04 7.74 7.72 2zidA1 VAL 434 H -0.17 0.63 0.33 -0.55 8.24 8.49 2zidA1 VAL 434 HA -0.10 -0.01 0.41 -0.75 4.13 3.68 2zidA1 VAL 434 HB 0.00 0.11 0.31 -0.04 2.12 2.50 2zidA1 VAL 434 HG13 -0.19 -0.00 -0.10 -0.04 0.97 0.64 2zidA1 VAL 434 HG23 -0.68 0.05 0.06 -0.04 0.95 0.33 2zidA1 GLN 435 H 0.02 0.53 -0.02 -0.55 8.47 8.45 2zidA1 GLN 435 HA -0.01 0.08 0.44 -0.75 4.36 4.12 2zidA1 GLN 435 HB2 0.03 0.08 0.18 -0.04 2.15 2.40 2zidA1 GLN 435 HB3 0.03 -0.10 0.14 -0.04 2.02 2.05 2zidA1 GLN 435 HG2 0.02 0.02 -0.28 -0.04 2.40 2.11 2zidA1 GLN 435 HG3 0.01 0.03 0.03 -0.04 2.39 2.42 2zidA1 GLN 435 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.91 2zidA1 GLN 435 HE22 0.01 0.04 -0.01 -0.04 7.69 7.69 2zidA1 ALA 436 H 0.01 0.15 -0.20 -0.55 8.40 7.80 2zidA1 ALA 436 HA 0.02 0.05 0.46 -0.75 4.34 4.11 2zidA1 ALA 436 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 2zidA1 ALA 437 H -0.01 0.49 -0.11 -0.55 8.40 8.22 2zidA1 ALA 437 HA 0.05 -0.01 0.49 -0.75 4.34 4.12 2zidA1 ALA 437 HB3 0.01 -0.01 0.12 -0.04 1.41 1.48 2zidA1 LEU 438 H -0.09 0.54 -0.14 -0.55 8.37 8.14 2zidA1 LEU 438 HA -0.27 0.04 0.43 -0.75 4.35 3.81 2zidA1 LEU 438 HB2 -0.06 0.07 0.14 -0.04 1.64 1.75 2zidA1 LEU 438 HB3 -0.04 -0.03 0.01 -0.04 1.64 1.53 2zidA1 LEU 438 HG -0.29 0.08 0.05 -0.04 1.64 1.43 2zidA1 LEU 438 HD13 -0.00 -0.03 -0.04 -0.04 0.93 0.82 2zidA1 LEU 438 HD23 -0.87 -0.01 -0.04 -0.04 0.89 -0.06 2zidA1 LYS 439 H 0.04 0.28 -0.35 -0.55 8.42 7.84 2zidA1 LYS 439 HA 0.07 0.04 0.49 -0.75 4.32 4.17 2zidA1 LYS 439 HB2 0.03 0.02 0.12 -0.04 1.87 2.00 2zidA1 LYS 439 HB3 0.04 0.10 0.19 -0.04 1.79 2.08 2zidA1 LYS 439 HG2 0.04 -0.03 -0.17 -0.04 1.46 1.26 2zidA1 LYS 439 HG3 0.03 -0.03 0.06 -0.04 1.46 1.48 2zidA1 LYS 439 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.65 2zidA1 LYS 439 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.66 2zidA1 LYS 439 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2zidA1 LYS 439 HE3 0.02 -0.01 0.00 -0.04 2.99 2.97 2zidA1 ASN 440 H 0.11 0.43 -0.11 -0.55 8.53 8.41 2zidA1 ASN 440 HA 0.08 0.03 0.70 -0.75 4.76 4.82 2zidA1 ASN 440 HB2 0.07 0.02 0.09 -0.04 2.88 3.02 2zidA1 ASN 440 HB3 0.12 0.06 0.22 -0.04 2.79 3.15 2zidA1 ASN 440 HD21 0.08 0.05 -0.20 -0.04 7.03 6.91 2zidA1 ASN 440 HD22 0.08 0.02 -0.03 -0.04 7.74 7.76 2zidA1 SER 441 H 0.03 0.20 0.19 -0.55 8.46 8.33 2zidA1 SER 441 HA -0.35 0.15 0.32 -0.75 4.49 3.85 2zidA1 SER 441 HB2 -0.03 -0.07 0.11 -0.04 3.95 3.91 2zidA1 SER 441 HB3 -0.13 0.02 0.05 -0.04 3.93 3.82 2zidA1 ASN 442 H 0.09 -0.00 -0.42 -0.55 8.53 7.65 2zidA1 ASN 442 HA 0.13 0.27 0.91 -0.75 4.76 5.31 2zidA1 ASN 442 HB2 0.06 -0.06 0.05 -0.04 2.88 2.89 2zidA1 ASN 442 HB3 0.08 -0.00 0.18 -0.04 2.79 3.01 2zidA1 ASN 442 HD21 0.02 0.01 -0.04 -0.04 7.03 6.98 2zidA1 ASN 442 HD22 0.03 -0.04 -0.03 -0.04 7.74 7.66 2zidA1 SER 443 H 0.36 0.55 -0.19 -0.55 8.46 8.63 2zidA1 SER 443 HA 0.14 0.06 0.55 -0.75 4.49 4.48 2zidA1 SER 443 HB2 0.13 -0.16 0.26 -0.04 3.95 4.14 2zidA1 SER 443 HB3 0.17 0.08 0.26 -0.04 3.93 4.40 2zidA1 ILE 444 H 0.12 0.15 0.17 -0.55 8.25 8.14 2zidA1 ILE 444 HA 0.13 0.07 0.37 -0.75 4.18 4.00 2zidA1 ILE 444 HB 0.13 0.04 -0.03 -0.04 1.89 1.99 2zidA1 ILE 444 HG12 0.07 0.09 0.06 -0.04 1.49 1.67 2zidA1 ILE 444 HG13 0.08 -0.08 0.11 -0.04 1.21 1.27 2zidA1 ILE 444 HG23 0.27 0.01 -0.22 -0.04 0.93 0.95 2zidA1 ILE 444 HD13 0.03 0.03 -0.20 -0.04 0.88 0.69 2zidA1 PHE 445 H 0.23 0.02 -0.14 -0.55 8.34 7.90 2zidA1 PHE 445 HA 0.05 0.09 0.42 -0.75 4.62 4.42 2zidA1 PHE 445 HB2 -0.05 -0.02 0.03 -0.04 3.15 3.06 2zidA1 PHE 445 HB3 -0.24 0.06 -0.01 -0.04 3.06 2.82 2zidA1 PHE 445 HD2 -0.74 -0.03 -0.19 -0.04 7.28 6.28 2zidA1 PHE 445 HE2 -0.35 0.02 -0.10 -0.04 7.38 6.90 2zidA1 PHE 445 HZ -0.13 0.05 -0.22 -0.04 7.32 6.98 2zidA1 TYR 446 H 0.20 0.22 -0.26 -0.55 8.29 7.90 2zidA1 TYR 446 HA 0.03 0.07 0.46 -0.75 4.56 4.36 2zidA1 TYR 446 HB2 0.14 0.10 0.06 -0.04 3.06 3.33 2zidA1 TYR 446 HB3 0.11 -0.01 0.08 -0.04 2.98 3.12 2zidA1 TYR 446 HD2 0.20 -0.06 0.01 -0.04 7.15 7.26 2zidA1 TYR 446 HE2 0.18 0.08 -0.14 -0.04 6.85 6.93 2zidA1 THR 447 H 0.14 0.33 -0.32 -0.55 8.28 7.88 2zidA1 THR 447 HA 0.04 0.04 0.44 -0.75 4.39 4.15 2zidA1 THR 447 HB 0.02 0.18 0.18 -0.04 4.32 4.65 2zidA1 THR 447 HG23 -0.17 -0.02 -0.14 -0.04 1.22 0.85 2zidA1 TYR 448 H 0.09 0.47 -0.08 -0.55 8.29 8.22 2zidA1 TYR 448 HA -0.18 0.01 0.37 -0.75 4.56 4.00 2zidA1 TYR 448 HB2 -0.21 0.15 0.17 -0.04 3.06 3.13 2zidA1 TYR 448 HB3 -0.15 -0.01 -0.05 -0.04 2.98 2.73 2zidA1 TYR 448 HD2 -0.09 0.16 -0.05 -0.04 7.15 7.14 2zidA1 TYR 448 HE2 0.09 0.01 -0.09 -0.04 6.85 6.81 2zidA1 GLN 449 H -0.19 0.44 -0.13 -0.55 8.47 8.04 2zidA1 GLN 449 HA -0.13 0.24 0.49 -0.75 4.36 4.20 2zidA1 GLN 449 HB2 -0.54 -0.04 0.11 -0.04 2.15 1.65 2zidA1 GLN 449 HB3 0.00 0.01 0.19 -0.04 2.02 2.18 2zidA1 GLN 449 HG2 0.04 -0.07 -0.12 -0.04 2.40 2.21 2zidA1 GLN 449 HG3 -0.04 0.29 0.12 -0.04 2.39 2.71 2zidA1 GLN 449 HE21 0.42 -0.07 0.00 -0.04 6.97 7.29 2zidA1 GLN 449 HE22 0.25 0.02 -0.01 -0.04 7.69 7.91 2zidA1 GLN 450 H 0.02 0.61 -0.14 -0.55 8.47 8.41 2zidA1 GLN 450 HA 0.04 0.01 0.47 -0.75 4.36 4.12 2zidA1 GLN 450 HB2 0.03 0.07 0.19 -0.04 2.15 2.40 2zidA1 GLN 450 HB3 0.05 -0.04 0.08 -0.04 2.02 2.06 2zidA1 GLN 450 HG2 0.08 -0.07 0.08 -0.04 2.40 2.44 2zidA1 GLN 450 HG3 0.11 0.27 0.19 -0.04 2.39 2.91 2zidA1 GLN 450 HE21 0.08 -0.07 -0.02 -0.04 6.97 6.92 2zidA1 GLN 450 HE22 0.12 0.01 -0.00 -0.04 7.69 7.77 2zidA1 LEU 451 H -0.04 0.53 -0.13 -0.55 8.37 8.18 2zidA1 LEU 451 HA -0.00 -0.02 0.37 -0.75 4.35 3.95 2zidA1 LEU 451 HB2 -0.16 0.08 0.11 -0.04 1.64 1.63 2zidA1 LEU 451 HB3 0.00 0.01 -0.05 -0.04 1.64 1.56 2zidA1 LEU 451 HG -0.11 0.14 -0.00 -0.04 1.64 1.63 2zidA1 LEU 451 HD13 -0.41 -0.03 -0.30 -0.04 0.93 0.15 2zidA1 LEU 451 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 2zidA1 ILE 452 H 0.01 0.55 -0.24 -0.55 8.25 8.02 2zidA1 ILE 452 HA 0.08 0.02 0.37 -0.75 4.18 3.89 2zidA1 ILE 452 HB 0.01 0.23 0.20 -0.04 1.89 2.29 2zidA1 ILE 452 HG12 0.15 -0.10 -0.05 -0.04 1.49 1.45 2zidA1 ILE 452 HG13 0.11 0.16 0.06 -0.04 1.21 1.49 2zidA1 ILE 452 HG23 0.04 -0.05 -0.19 -0.04 0.93 0.69 2zidA1 ILE 452 HD13 0.06 -0.05 -0.23 -0.04 0.88 0.62 2zidA1 GLN 453 H 0.02 0.46 -0.11 -0.55 8.47 8.29 2zidA1 GLN 453 HA 0.02 0.07 0.52 -0.75 4.36 4.21 2zidA1 GLN 453 HB2 0.03 0.08 0.14 -0.04 2.15 2.36 2zidA1 GLN 453 HB3 0.03 0.04 0.18 -0.04 2.02 2.22 2zidA1 GLN 453 HG2 0.03 -0.05 -0.17 -0.04 2.40 2.17 2zidA1 GLN 453 HG3 0.03 -0.00 0.06 -0.04 2.39 2.44 2zidA1 GLN 453 HE21 0.04 -0.05 0.00 -0.04 6.97 6.92 2zidA1 GLN 453 HE22 0.04 -0.02 -0.01 -0.04 7.69 7.66 2zidA1 LEU 454 H -0.00 0.61 -0.07 -0.55 8.37 8.36 2zidA1 LEU 454 HA -0.02 -0.06 0.39 -0.75 4.35 3.91 2zidA1 LEU 454 HB2 -0.05 0.20 0.18 -0.04 1.64 1.93 2zidA1 LEU 454 HB3 -0.12 -0.08 -0.01 -0.04 1.64 1.38 2zidA1 LEU 454 HG 0.03 0.13 0.08 -0.04 1.64 1.84 2zidA1 LEU 454 HD13 0.06 -0.02 -0.11 -0.04 0.93 0.83 2zidA1 LEU 454 HD23 0.10 -0.03 0.02 -0.04 0.89 0.93 2zidA1 ARG 455 H -0.06 0.50 -0.19 -0.55 8.46 8.16 2zidA1 ARG 455 HA -0.21 -0.02 0.46 -0.75 4.34 3.81 2zidA1 ARG 455 HB2 -0.07 0.00 0.10 -0.04 1.90 1.89 2zidA1 ARG 455 HB3 -0.01 0.09 0.13 -0.04 1.80 1.97 2zidA1 ARG 455 HG2 0.01 0.22 -0.28 -0.04 1.67 1.57 2zidA1 ARG 455 HG3 -0.03 -0.06 0.05 -0.04 1.67 1.59 2zidA1 ARG 455 HD2 0.02 -0.12 -0.10 -0.04 3.22 2.97 2zidA1 ARG 455 HD3 0.05 0.08 -0.29 -0.04 3.22 3.02 2zidA1 LYS 456 H -0.02 0.31 -0.27 -0.55 8.42 7.89 2zidA1 LYS 456 HA 0.00 0.10 0.60 -0.75 4.32 4.27 2zidA1 LYS 456 HB2 0.01 0.02 0.22 -0.04 1.87 2.08 2zidA1 LYS 456 HB3 0.02 -0.14 0.11 -0.04 1.79 1.74 2zidA1 LYS 456 HG2 0.05 -0.02 0.11 -0.04 1.46 1.55 2zidA1 LYS 456 HG3 0.03 0.18 0.16 -0.04 1.46 1.79 2zidA1 LYS 456 HD2 0.04 0.10 0.07 -0.04 1.69 1.86 2zidA1 LYS 456 HD3 0.03 -0.07 -0.03 -0.04 1.68 1.57 2zidA1 LYS 456 HE2 0.03 -0.09 0.04 -0.04 2.99 2.92 2zidA1 LYS 456 HE3 0.05 -0.06 0.04 -0.04 2.99 2.98 2zidA1 GLU 457 H -0.03 0.46 -0.14 -0.55 8.60 8.34 2zidA1 GLU 457 HA 0.00 0.16 0.94 -0.75 4.29 4.64 2zidA1 GLU 457 HB2 0.01 0.01 0.05 -0.04 2.09 2.12 2zidA1 GLU 457 HB3 0.02 -0.13 0.16 -0.04 1.99 2.00 2zidA1 GLU 457 HG2 0.02 -0.04 -0.08 -0.04 2.34 2.20 2zidA1 GLU 457 HG3 0.01 0.23 0.02 -0.04 2.34 2.56 2zidA1 ASN 458 H -0.11 0.49 -0.12 -0.55 8.53 8.24 2zidA1 ASN 458 HA 0.01 0.07 1.09 -0.75 4.76 5.18 2zidA1 ASN 458 HB2 -0.46 0.23 0.15 -0.04 2.88 2.75 2zidA1 ASN 458 HB3 -0.29 -0.23 0.03 -0.04 2.79 2.26 2zidA1 ASN 458 HD21 0.06 -0.06 -0.05 -0.04 7.03 6.94 2zidA1 ASN 458 HD22 -0.08 0.39 0.16 -0.04 7.74 8.17 2zidA1 ASP 459 H 0.04 0.17 0.13 -0.55 8.40 8.19 2zidA1 ASP 459 HA -0.03 0.21 0.42 -0.75 4.63 4.48 2zidA1 ASP 459 HB2 0.09 -0.05 0.10 -0.04 2.71 2.82 2zidA1 ASP 459 HB3 0.05 0.00 0.05 -0.04 2.70 2.76 2zidA1 TRP 460 H 0.23 0.08 -0.22 -0.55 7.97 7.51 2zidA1 TRP 460 HA 0.07 0.01 0.36 -0.75 4.62 4.31 2zidA1 TRP 460 HB2 0.16 0.03 -0.04 -0.04 3.23 3.33 2zidA1 TRP 460 HB3 0.13 -0.05 0.04 -0.04 3.23 3.31 2zidA1 TRP 460 HD1 -0.00 -0.05 -0.01 -0.04 7.22 7.11 2zidA1 TRP 460 HE1 -0.32 0.00 -0.05 -0.04 10.20 9.78 2zidA1 TRP 460 HE3 0.02 -0.01 -0.46 -0.04 7.59 7.10 2zidA1 TRP 460 HZ2 -0.44 -0.05 -0.09 -0.04 7.44 6.83 2zidA1 TRP 460 HZ3 0.02 0.14 -0.10 -0.04 7.13 7.15 2zidA1 TRP 460 HH2 -0.15 -0.01 -0.09 -0.04 7.19 6.90 2zidA1 LEU 461 H -0.79 0.26 -0.30 -0.55 8.37 6.98 2zidA1 LEU 461 HA -0.42 0.06 0.30 -0.75 4.35 3.54 2zidA1 LEU 461 HB2 -0.51 0.17 0.12 -0.04 1.64 1.37 2zidA1 LEU 461 HB3 -0.30 0.13 0.03 -0.04 1.64 1.46 2zidA1 LEU 461 HG -2.27 -0.19 -0.06 -0.04 1.64 -0.93 2zidA1 LEU 461 HD13 -0.46 0.03 -0.19 -0.04 0.93 0.26 2zidA1 LEU 461 HD23 -0.39 0.05 0.00 -0.04 0.89 0.50 2zidA1 VAL 462 H -0.03 0.14 -0.45 -0.55 8.24 7.34 2zidA1 VAL 462 HA 0.26 0.15 0.78 -0.75 4.13 4.57 2zidA1 VAL 462 HB 0.03 0.01 0.20 -0.04 2.12 2.31 2zidA1 VAL 462 HG13 0.05 -0.04 -0.11 -0.04 0.97 0.83 2zidA1 VAL 462 HG23 0.12 -0.00 0.02 -0.04 0.95 1.05 2zidA1 ASP 463 H 0.11 0.54 0.21 -0.55 8.40 8.72 2zidA1 ASP 463 HA 0.11 0.12 0.58 -0.75 4.63 4.69 2zidA1 ASP 463 HB2 0.14 -0.10 -0.03 -0.04 2.71 2.68 2zidA1 ASP 463 HB3 0.09 -0.07 0.07 -0.04 2.70 2.74 2zidA1 ALA 464 H 0.26 0.59 -0.04 -0.55 8.40 8.66 2zidA1 ALA 464 HA 0.18 0.04 0.44 -0.75 4.34 4.24 2zidA1 ALA 464 HB3 0.39 -0.06 -0.14 -0.04 1.41 1.56 2zidA1 ASP 465 H 0.13 0.49 0.38 -0.55 8.40 8.85 2zidA1 ASP 465 HA 0.13 0.18 0.59 -0.75 4.63 4.78 2zidA1 ASP 465 HB2 0.10 -0.03 0.20 -0.04 2.71 2.94 2zidA1 ASP 465 HB3 0.09 0.01 0.20 -0.04 2.70 2.96 2zidA1 PHE 466 H 0.21 0.21 0.20 -0.55 8.34 8.41 2zidA1 PHE 466 HA 0.12 0.32 1.01 -0.75 4.62 5.31 2zidA1 PHE 466 HB2 -0.01 0.11 -0.09 -0.04 3.15 3.12 2zidA1 PHE 466 HB3 -0.01 -0.00 0.04 -0.04 3.06 3.04 2zidA1 PHE 466 HD2 -0.11 0.03 -0.20 -0.04 7.28 6.97 2zidA1 PHE 466 HE2 -0.82 -0.02 -0.12 -0.04 7.38 6.38 2zidA1 PHE 466 HZ -0.07 -0.04 -0.16 -0.04 7.32 7.01 2zidA1 GLU 467 H -0.38 0.51 0.25 -0.55 8.60 8.43 2zidA1 GLU 467 HA 0.00 0.14 0.92 -0.75 4.29 4.60 2zidA1 GLU 467 HB2 -0.01 0.02 -0.15 -0.04 2.09 1.91 2zidA1 GLU 467 HB3 -0.07 -0.08 0.10 -0.04 1.99 1.91 2zidA1 GLU 467 HG2 -0.04 0.12 -0.27 -0.04 2.34 2.12 2zidA1 GLU 467 HG3 -0.00 0.01 0.04 -0.04 2.34 2.34 2zidA1 LEU 468 H 0.02 0.14 0.12 -0.55 8.37 8.10 2zidA1 LEU 468 HA -0.11 0.12 0.68 -0.75 4.35 4.29 2zidA1 LEU 468 HB2 0.18 -0.02 0.10 -0.04 1.64 1.86 2zidA1 LEU 468 HB3 0.03 -0.05 0.12 -0.04 1.64 1.70 2zidA1 LEU 468 HG -0.09 0.15 -0.18 -0.04 1.64 1.49 2zidA1 LEU 468 HD13 -0.24 0.03 0.07 -0.04 0.93 0.75 2zidA1 LEU 468 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.69 2zidA1 LEU 469 H -0.05 0.65 0.40 -0.55 8.37 8.83 2zidA1 LEU 469 HA -0.04 0.16 0.76 -0.75 4.35 4.47 2zidA1 LEU 469 HB2 -0.04 0.01 -0.10 -0.04 1.64 1.47 2zidA1 LEU 469 HB3 -0.04 0.04 -0.10 -0.04 1.64 1.50 2zidA1 LEU 469 HG -0.05 0.03 -0.16 -0.04 1.64 1.41 2zidA1 LEU 469 HD13 -0.05 -0.02 -0.23 -0.04 0.93 0.59 2zidA1 LEU 469 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.72 2zidA1 PRO 470 HA -0.05 0.06 0.55 -0.51 4.44 4.49 2zidA1 PRO 470 HB2 -0.03 -0.01 0.13 -0.04 2.28 2.33 2zidA1 PRO 470 HB3 -0.03 0.01 0.07 -0.04 2.02 2.03 2zidA1 PRO 470 HG2 -0.02 0.01 0.08 -0.04 2.03 2.05 2zidA1 PRO 470 HG3 -0.03 0.07 0.04 -0.04 2.03 2.07 2zidA1 PRO 470 HD2 -0.03 0.07 0.18 -0.04 3.68 3.86 2zidA1 PRO 470 HD3 -0.03 0.19 0.25 -0.04 3.65 4.01 2zidA1 THR 471 H -0.06 0.27 0.22 -0.55 8.28 8.17 2zidA1 THR 471 HA -0.03 0.12 0.72 -0.75 4.39 4.44 2zidA1 THR 471 HB -0.04 -0.19 0.10 -0.04 4.32 4.16 2zidA1 THR 471 HG23 -0.04 -0.02 -0.45 -0.04 1.22 0.67 2zidA1 ALA 472 H -0.03 0.12 0.13 -0.55 8.40 8.08 2zidA1 ALA 472 HA -0.04 0.05 0.45 -0.75 4.34 4.05 2zidA1 ALA 472 HB3 -0.04 -0.00 0.13 -0.04 1.41 1.45 2zidA1 ASP 473 H -0.04 0.09 0.19 -0.55 8.40 8.09 2zidA1 ASP 473 HA -0.06 0.14 0.39 -0.75 4.63 4.35 2zidA1 ASP 473 HB2 -0.04 -0.07 0.18 -0.04 2.71 2.73 2zidA1 ASP 473 HB3 -0.05 0.02 0.04 -0.04 2.70 2.66 2zidA1 LYS 474 H -0.07 0.01 -0.15 -0.55 8.42 7.66 2zidA1 LYS 474 HA -0.07 0.18 0.65 -0.75 4.32 4.33 2zidA1 LYS 474 HB2 -0.12 -0.07 -0.05 -0.04 1.87 1.59 2zidA1 LYS 474 HB3 -0.17 0.12 -0.05 -0.04 1.79 1.65 2zidA1 LYS 474 HG2 -0.09 0.07 0.03 -0.04 1.46 1.43 2zidA1 LYS 474 HG3 -0.07 -0.11 -0.01 -0.04 1.46 1.22 2zidA1 LYS 474 HD2 -0.09 -0.05 -0.00 -0.04 1.69 1.50 2zidA1 LYS 474 HD3 -0.15 0.04 0.07 -0.04 1.68 1.59 2zidA1 LYS 474 HE2 -0.05 -0.03 0.03 -0.04 2.99 2.90 2zidA1 LYS 474 HE3 -0.05 -0.06 0.05 -0.04 2.99 2.89 2zidA1 VAL 475 H -0.05 0.33 -0.50 -0.55 8.24 7.47 2zidA1 VAL 475 HA -0.04 0.11 0.84 -0.75 4.13 4.29 2zidA1 VAL 475 HB -0.04 0.00 0.05 -0.04 2.12 2.09 2zidA1 VAL 475 HG13 -0.04 -0.00 -0.31 -0.04 0.97 0.58 2zidA1 VAL 475 HG23 -0.06 -0.00 -0.16 -0.04 0.95 0.69 2zidA1 PHE 476 H 0.13 0.80 0.30 -0.55 8.34 9.01 2zidA1 PHE 476 HA 0.04 0.16 0.85 -0.75 4.62 4.92 2zidA1 PHE 476 HB2 0.03 -0.01 0.00 -0.04 3.15 3.13 2zidA1 PHE 476 HB3 0.10 -0.03 0.20 -0.04 3.06 3.28 2zidA1 PHE 476 HD2 0.20 -0.01 -0.26 -0.04 7.28 7.17 2zidA1 PHE 476 HE2 0.14 -0.02 -0.25 -0.04 7.38 7.21 2zidA1 PHE 476 HZ 0.34 -0.02 -0.09 -0.04 7.32 7.52 2zidA1 ALA 477 H -0.04 0.30 0.12 -0.55 8.40 8.23 2zidA1 ALA 477 HA 0.03 0.41 1.12 -0.75 4.34 5.14 2zidA1 ALA 477 HB3 -0.05 -0.04 -0.07 -0.04 1.41 1.21 2zidA1 TYR 478 H -0.30 0.61 0.41 -0.55 8.29 8.46 2zidA1 TYR 478 HA -0.19 0.12 0.81 -0.75 4.56 4.55 2zidA1 TYR 478 HB2 -0.89 0.04 -0.04 -0.04 3.06 2.13 2zidA1 TYR 478 HB3 -0.25 -0.04 -0.19 -0.04 2.98 2.45 2zidA1 TYR 478 HD2 0.17 -0.02 -0.39 -0.04 7.15 6.86 2zidA1 TYR 478 HE2 0.25 0.13 -0.18 -0.04 6.85 7.01 2zidA1 LEU 479 H -0.10 0.50 0.35 -0.55 8.37 8.58 2zidA1 LEU 479 HA -0.04 0.43 1.27 -0.75 4.35 5.26 2zidA1 LEU 479 HB2 -0.04 0.01 -0.03 -0.04 1.64 1.53 2zidA1 LEU 479 HB3 -0.06 -0.08 -0.08 -0.04 1.64 1.37 2zidA1 LEU 479 HG -0.04 -0.02 -0.09 -0.04 1.64 1.46 2zidA1 LEU 479 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.70 2zidA1 LEU 479 HD23 -0.06 0.05 -0.02 -0.04 0.89 0.82 2zidA1 ARG 480 H 0.08 0.48 0.35 -0.55 8.46 8.81 2zidA1 ARG 480 HA 0.21 0.56 0.91 -0.75 4.34 5.26 2zidA1 ARG 480 HB2 0.26 -0.18 0.13 -0.04 1.90 2.07 2zidA1 ARG 480 HB3 0.48 0.07 -0.04 -0.04 1.80 2.27 2zidA1 ARG 480 HG2 0.48 -0.15 -0.17 -0.04 1.67 1.78 2zidA1 ARG 480 HG3 0.72 0.11 -0.04 -0.04 1.67 2.43 2zidA1 ARG 480 HD2 0.38 -0.05 0.00 -0.04 3.22 3.52 2zidA1 ARG 480 HD3 0.52 0.02 -0.02 -0.04 3.22 3.70 2zidA1 LYS 481 H 0.12 0.32 0.09 -0.55 8.42 8.40 2zidA1 LYS 481 HA 0.00 0.36 1.10 -0.75 4.32 5.03 2zidA1 LYS 481 HB2 0.03 -0.05 -0.02 -0.04 1.87 1.79 2zidA1 LYS 481 HB3 -0.01 0.07 -0.07 -0.04 1.79 1.74 2zidA1 LYS 481 HG2 -0.03 0.01 -0.38 -0.04 1.46 1.02 2zidA1 LYS 481 HG3 0.02 0.02 -0.39 -0.04 1.46 1.06 2zidA1 LYS 481 HD2 -0.03 0.03 -0.13 -0.04 1.69 1.53 2zidA1 LYS 481 HD3 -0.02 -0.03 -0.15 -0.04 1.68 1.43 2zidA1 LYS 481 HE2 0.01 0.01 -0.09 -0.04 2.99 2.87 2zidA1 LYS 481 HE3 -0.00 -0.02 -0.08 -0.04 2.99 2.84 2zidA1 VAL 482 H 0.02 0.55 0.10 -0.55 8.24 8.37 2zidA1 VAL 482 HA 0.08 0.14 0.70 -0.75 4.13 4.29 2zidA1 VAL 482 HB 0.18 0.11 -0.21 -0.04 2.12 2.17 2zidA1 VAL 482 HG13 0.19 -0.03 0.02 -0.04 0.97 1.11 2zidA1 VAL 482 HG23 0.11 -0.00 -0.13 -0.04 0.95 0.88 2zidA1 ARG 483 H 0.03 0.19 0.08 -0.55 8.46 8.21 2zidA1 ARG 483 HA 0.01 0.05 0.36 -0.75 4.34 4.01 2zidA1 ARG 483 HB2 0.02 0.13 0.04 -0.04 1.90 2.05 2zidA1 ARG 483 HB3 0.01 -0.01 0.20 -0.04 1.80 1.96 2zidA1 ARG 483 HG2 0.02 0.03 0.05 -0.04 1.67 1.73 2zidA1 ARG 483 HG3 0.04 -0.01 -0.11 -0.04 1.67 1.55 2zidA1 ARG 483 HD2 0.02 -0.02 0.01 -0.04 3.22 3.20 2zidA1 ARG 483 HD3 0.03 0.03 -0.01 -0.04 3.22 3.23 2zidA1 GLU 484 H -0.01 0.08 0.30 -0.55 8.60 8.42 2zidA1 GLU 484 HA -0.04 0.25 0.94 -0.75 4.29 4.69 2zidA1 GLU 484 HB2 -0.05 0.02 0.14 -0.04 2.09 2.17 2zidA1 GLU 484 HB3 -0.03 0.00 0.03 -0.04 1.99 1.95 2zidA1 GLU 484 HG2 -0.02 -0.01 0.02 -0.04 2.34 2.29 2zidA1 GLU 484 HG3 -0.01 -0.07 0.06 -0.04 2.34 2.28 2zidA1 GLU 485 H -0.06 0.41 0.18 -0.55 8.60 8.59 2zidA1 GLU 485 HA -0.25 0.09 0.66 -0.75 4.29 4.03 2zidA1 GLU 485 HB2 -0.09 0.01 0.16 -0.04 2.09 2.14 2zidA1 GLU 485 HB3 -0.43 0.00 0.03 -0.04 1.99 1.55 2zidA1 GLU 485 HG2 -0.07 0.00 0.03 -0.04 2.34 2.27 2zidA1 GLU 485 HG3 -0.02 -0.06 0.14 -0.04 2.34 2.36 2zidA1 ARG 486 H -0.47 0.25 0.26 -0.55 8.46 7.96 2zidA1 ARG 486 HA -0.27 0.29 1.04 -0.75 4.34 4.65 2zidA1 ARG 486 HB2 -0.20 0.18 0.13 -0.04 1.90 1.96 2zidA1 ARG 486 HB3 -0.16 -0.09 -0.07 -0.04 1.80 1.44 2zidA1 ARG 486 HG2 -0.10 0.04 -0.12 -0.04 1.67 1.44 2zidA1 ARG 486 HG3 -0.12 0.08 -0.37 -0.04 1.67 1.21 2zidA1 ARG 486 HD2 -0.08 -0.06 -0.12 -0.04 3.22 2.92 2zidA1 ARG 486 HD3 -0.06 -0.02 -0.11 -0.04 3.22 2.99 2zidA1 TYR 487 H -0.18 0.64 0.29 -0.55 8.29 8.49 2zidA1 TYR 487 HA -0.23 0.14 1.09 -0.75 4.56 4.81 2zidA1 TYR 487 HB2 -0.50 0.05 0.17 -0.04 3.06 2.73 2zidA1 TYR 487 HB3 -0.38 0.02 -0.07 -0.04 2.98 2.51 2zidA1 TYR 487 HD2 -0.67 0.07 -0.15 -0.04 7.15 6.36 2zidA1 TYR 487 HE2 -0.61 -0.03 -0.09 -0.04 6.85 6.08 2zidA1 LEU 488 H -0.00 0.72 0.37 -0.55 8.37 8.91 2zidA1 LEU 488 HA -0.08 0.27 1.01 -0.75 4.35 4.79 2zidA1 LEU 488 HB2 -0.03 -0.03 -0.05 -0.04 1.64 1.48 2zidA1 LEU 488 HB3 0.03 -0.03 0.14 -0.04 1.64 1.74 2zidA1 LEU 488 HG -0.02 -0.01 -0.46 -0.04 1.64 1.10 2zidA1 LEU 488 HD13 -0.07 0.04 -0.15 -0.04 0.93 0.71 2zidA1 LEU 488 HD23 0.07 -0.03 -0.18 -0.04 0.89 0.71 2zidA1 ILE 489 H -0.30 0.86 0.41 -0.55 8.25 8.67 2zidA1 ILE 489 HA -0.17 0.25 1.12 -0.75 4.18 4.62 2zidA1 ILE 489 HB -1.35 -0.00 0.15 -0.04 1.89 0.64 2zidA1 ILE 489 HG12 -0.07 0.11 -0.11 -0.04 1.49 1.38 2zidA1 ILE 489 HG13 -0.03 -0.06 -0.09 -0.04 1.21 0.99 2zidA1 ILE 489 HG23 -0.19 0.01 -0.23 -0.04 0.93 0.48 2zidA1 ILE 489 HD13 -0.01 -0.06 -0.34 -0.04 0.88 0.43 2zidA1 VAL 490 H -0.48 0.60 0.28 -0.55 8.24 8.09 2zidA1 VAL 490 HA -0.20 0.20 0.95 -0.75 4.13 4.32 2zidA1 VAL 490 HB -1.42 -0.08 0.02 -0.04 2.12 0.60 2zidA1 VAL 490 HG13 -0.20 -0.01 -0.30 -0.04 0.97 0.41 2zidA1 VAL 490 HG23 -0.14 -0.00 -0.31 -0.04 0.95 0.46 2zidA1 VAL 491 H -0.03 0.58 0.13 -0.55 8.24 8.37 2zidA1 VAL 491 HA -0.08 0.25 1.09 -0.75 4.13 4.64 2zidA1 VAL 491 HB 0.10 -0.01 0.14 -0.04 2.12 2.31 2zidA1 VAL 491 HG13 0.09 0.00 -0.19 -0.04 0.97 0.83 2zidA1 VAL 491 HG23 0.02 -0.01 -0.24 -0.04 0.95 0.68 2zidA1 ASN 492 H -0.06 0.86 0.11 -0.55 8.53 8.90 2zidA1 ASN 492 HA -0.13 0.08 0.69 -0.75 4.76 4.65 2zidA1 ASN 492 HB2 -0.10 -0.03 -0.02 -0.04 2.88 2.69 2zidA1 ASN 492 HB3 -0.15 -0.09 0.23 -0.04 2.79 2.73 2zidA1 ASN 492 HD21 -0.19 0.30 -0.12 -0.04 7.03 6.99 2zidA1 ASN 492 HD22 -0.15 0.16 -0.43 -0.04 7.74 7.28 2zidA1 VAL 493 H -0.14 0.51 0.24 -0.55 8.24 8.29 2zidA1 VAL 493 HA -0.56 0.05 0.50 -0.75 4.13 3.36 2zidA1 VAL 493 HB -0.11 0.05 0.27 -0.04 2.12 2.29 2zidA1 VAL 493 HG13 -0.01 -0.02 0.04 -0.04 0.97 0.93 2zidA1 VAL 493 HG23 0.06 0.02 -0.02 -0.04 0.95 0.97 2zidA1 SER 494 H -1.60 0.49 0.15 -0.55 8.46 6.96 2zidA1 SER 494 HA -0.59 0.11 0.43 -0.75 4.49 3.68 2zidA1 SER 494 HB2 -0.23 -0.08 0.14 -0.04 3.95 3.74 2zidA1 SER 494 HB3 -0.31 0.22 -0.29 -0.04 3.93 3.51 2zidA1 ASP 495 H -0.12 0.19 0.12 -0.55 8.40 8.04 2zidA1 ASP 495 HA 0.02 0.11 0.54 -0.75 4.63 4.56 2zidA1 ASP 495 HB2 0.12 0.02 0.07 -0.04 2.71 2.87 2zidA1 ASP 495 HB3 0.27 -0.02 0.15 -0.04 2.70 3.07 2zidA1 GLN 496 H -0.21 0.06 -0.42 -0.55 8.47 7.36 2zidA1 GLN 496 HA -0.03 0.21 0.99 -0.75 4.36 4.78 2zidA1 GLN 496 HB2 -0.07 0.02 -0.08 -0.04 2.15 1.97 2zidA1 GLN 496 HB3 -0.03 0.03 0.09 -0.04 2.02 2.06 2zidA1 GLN 496 HG2 -0.03 -0.15 -0.19 -0.04 2.40 1.99 2zidA1 GLN 496 HG3 -0.02 0.03 -0.05 -0.04 2.39 2.32 2zidA1 GLN 496 HE21 0.05 0.01 -0.04 -0.04 6.97 6.95 2zidA1 GLN 496 HE22 0.04 -0.03 -0.08 -0.04 7.69 7.58 2zidA1 GLU 497 H -0.03 0.08 0.14 -0.55 8.60 8.24 2zidA1 GLU 497 HA -0.06 0.28 0.55 -0.75 4.29 4.31 2zidA1 GLU 497 HB2 -0.01 -0.04 0.11 -0.04 2.09 2.11 2zidA1 GLU 497 HB3 -0.01 -0.06 0.10 -0.04 1.99 1.98 2zidA1 GLU 497 HG2 -0.01 0.01 -0.24 -0.04 2.34 2.07 2zidA1 GLU 497 HG3 -0.01 0.05 -0.16 -0.04 2.34 2.18 2zidA1 GLU 498 H -0.05 0.56 0.30 -0.55 8.60 8.87 2zidA1 GLU 498 HA -0.04 0.14 0.85 -0.75 4.29 4.48 2zidA1 GLU 498 HB2 -0.07 0.00 -0.09 -0.04 2.09 1.89 2zidA1 GLU 498 HB3 -0.06 -0.05 0.00 -0.04 1.99 1.84 2zidA1 GLU 498 HG2 -0.13 0.20 -0.65 -0.04 2.34 1.71 2zidA1 GLU 498 HG3 -0.14 -0.02 -0.28 -0.04 2.34 1.85 2zidA1 VAL 499 H -0.02 0.08 0.14 -0.55 8.24 7.89 2zidA1 VAL 499 HA 0.02 0.24 0.73 -0.75 4.13 4.36 2zidA1 VAL 499 HB -0.00 -0.00 0.10 -0.04 2.12 2.17 2zidA1 VAL 499 HG13 -0.01 -0.03 0.03 -0.04 0.97 0.91 2zidA1 VAL 499 HG23 0.01 0.04 -0.03 -0.04 0.95 0.93 2zidA1 LEU 500 H 0.06 0.80 -0.05 -0.55 8.37 8.64 2zidA1 LEU 500 HA 0.03 0.11 0.69 -0.75 4.35 4.42 2zidA1 LEU 500 HB2 0.04 -0.02 -0.35 -0.04 1.64 1.27 2zidA1 LEU 500 HB3 0.07 0.02 -0.17 -0.04 1.64 1.51 2zidA1 LEU 500 HG 0.08 -0.01 -0.15 -0.04 1.64 1.52 2zidA1 LEU 500 HD13 0.02 -0.00 -0.18 -0.04 0.93 0.73 2zidA1 LEU 500 HD23 0.13 0.01 -0.25 -0.04 0.89 0.74 2zidA1 GLU 501 H 0.03 0.14 -0.13 -0.55 8.60 8.09 2zidA1 GLU 501 HA 0.05 0.17 0.58 -0.75 4.29 4.34 2zidA1 GLU 501 HB2 -0.01 0.01 0.16 -0.04 2.09 2.21 2zidA1 GLU 501 HB3 -0.03 0.02 0.13 -0.04 1.99 2.07 2zidA1 GLU 501 HG2 -0.00 -0.09 -0.06 -0.04 2.34 2.15 2zidA1 GLU 501 HG3 -0.02 -0.01 0.01 -0.04 2.34 2.27 2zidA1 ILE 502 H 0.21 0.58 0.04 -0.55 8.25 8.53 2zidA1 ILE 502 HA 0.05 0.17 0.76 -0.75 4.18 4.40 2zidA1 ILE 502 HB 0.03 -0.02 -0.08 -0.04 1.89 1.78 2zidA1 ILE 502 HG12 0.07 -0.03 -0.25 -0.04 1.49 1.24 2zidA1 ILE 502 HG13 0.06 0.01 -0.32 -0.04 1.21 0.92 2zidA1 ILE 502 HG23 0.02 -0.01 -0.37 -0.04 0.93 0.52 2zidA1 ILE 502 HD13 0.05 -0.01 -0.22 -0.04 0.88 0.65 2zidA1 ASP 503 H 0.04 0.24 0.08 -0.55 8.40 8.21 2zidA1 ASP 503 HA 0.07 0.19 0.90 -0.75 4.63 5.04 2zidA1 ASP 503 HB2 0.04 -0.03 0.08 -0.04 2.71 2.75 2zidA1 ASP 503 HB3 0.04 0.01 -0.03 -0.04 2.70 2.68 2zidA1 VAL 504 H -0.00 0.27 0.11 -0.55 8.24 8.07 2zidA1 VAL 504 HA -0.01 0.21 0.81 -0.75 4.13 4.39 2zidA1 VAL 504 HB -0.02 -0.06 -0.07 -0.04 2.12 1.92 2zidA1 VAL 504 HG13 -0.00 0.01 -0.31 -0.04 0.97 0.62 2zidA1 VAL 504 HG23 0.00 -0.00 -0.23 -0.04 0.95 0.68 2zidA1 ASP 505 H -0.03 0.15 0.07 -0.55 8.40 8.05 2zidA1 ASP 505 HA -0.03 0.19 0.81 -0.75 4.63 4.85 2zidA1 ASP 505 HB2 -0.03 0.03 0.04 -0.04 2.71 2.72 2zidA1 ASP 505 HB3 -0.04 -0.17 0.23 -0.04 2.70 2.68 2zidA1 LYS 506 H -0.04 0.21 0.01 -0.55 8.42 8.05 2zidA1 LYS 506 HA -0.04 0.08 0.51 -0.75 4.32 4.12 2zidA1 LYS 506 HB2 -0.06 -0.01 -0.03 -0.04 1.87 1.73 2zidA1 LYS 506 HB3 -0.05 0.01 0.06 -0.04 1.79 1.76 2zidA1 LYS 506 HG2 -0.05 0.03 -0.41 -0.04 1.46 0.99 2zidA1 LYS 506 HG3 -0.04 0.05 -0.12 -0.04 1.46 1.30 2zidA1 LYS 506 HD2 -0.10 -0.03 -0.20 -0.04 1.69 1.32 2zidA1 LYS 506 HD3 -0.14 0.00 -0.16 -0.04 1.68 1.35 2zidA1 LYS 506 HE2 -0.13 -0.12 -0.13 -0.04 2.99 2.57 2zidA1 LYS 506 HE3 -0.09 0.04 -0.07 -0.04 2.99 2.83 2zidA1 GLN 507 H -0.05 0.71 0.48 -0.55 8.47 9.06 2zidA1 GLN 507 HA -0.03 0.12 0.80 -0.75 4.36 4.49 2zidA1 GLN 507 HB2 -0.06 0.07 0.06 -0.04 2.15 2.18 2zidA1 GLN 507 HB3 -0.04 -0.03 -0.00 -0.04 2.02 1.90 2zidA1 GLN 507 HG2 -0.05 -0.02 -0.12 -0.04 2.40 2.16 2zidA1 GLN 507 HG3 -0.07 -0.04 -0.10 -0.04 2.39 2.14 2zidA1 GLN 507 HE21 -0.07 0.04 -0.06 -0.04 6.97 6.84 2zidA1 GLN 507 HE22 -0.05 -0.06 -0.07 -0.04 7.69 7.47 2zidA1 GLU 508 H -0.02 0.37 0.34 -0.55 8.60 8.75 2zidA1 GLU 508 HA -0.00 0.10 0.50 -0.75 4.29 4.14 2zidA1 GLU 508 HB2 0.04 0.05 0.07 -0.04 2.09 2.21 2zidA1 GLU 508 HB3 0.01 0.16 -0.11 -0.04 1.99 2.02 2zidA1 GLU 508 HG2 0.01 -0.07 -0.04 -0.04 2.34 2.21 2zidA1 GLU 508 HG3 0.08 -0.05 -0.18 -0.04 2.34 2.15 2zidA1 THR 509 H 0.02 0.22 0.15 -0.55 8.28 8.13 2zidA1 THR 509 HA 0.05 0.14 1.00 -0.75 4.39 4.83 2zidA1 THR 509 HB 0.01 0.04 0.14 -0.04 4.32 4.47 2zidA1 THR 509 HG23 0.04 0.01 -0.20 -0.04 1.22 1.03 2zidA1 LEU 510 H 0.12 0.62 0.42 -0.55 8.37 8.98 2zidA1 LEU 510 HA 0.11 0.12 0.71 -0.75 4.35 4.53 2zidA1 LEU 510 HB2 0.18 0.06 0.11 -0.04 1.64 1.95 2zidA1 LEU 510 HB3 0.17 0.05 -0.00 -0.04 1.64 1.81 2zidA1 LEU 510 HG 0.19 0.02 -0.02 -0.04 1.64 1.79 2zidA1 LEU 510 HD13 0.21 -0.05 -0.19 -0.04 0.93 0.86 2zidA1 LEU 510 HD23 0.28 0.01 -0.07 -0.04 0.89 1.07 2zidA1 ILE 511 H 0.12 0.29 0.26 -0.55 8.25 8.37 2zidA1 ILE 511 HA 0.08 0.12 0.48 -0.75 4.18 4.10 2zidA1 ILE 511 HB 0.08 0.20 -0.20 -0.04 1.89 1.93 2zidA1 ILE 511 HG12 0.07 -0.07 -0.11 -0.04 1.49 1.34 2zidA1 ILE 511 HG13 0.06 0.03 0.12 -0.04 1.21 1.38 2zidA1 ILE 511 HG23 0.10 -0.02 -0.14 -0.04 0.93 0.82 2zidA1 ILE 511 HD13 0.02 -0.00 -0.04 -0.04 0.88 0.82 2zidA1 SER 512 H 0.08 0.34 0.20 -0.55 8.46 8.53 2zidA1 SER 512 HA 0.17 0.27 0.82 -0.75 4.49 4.99 2zidA1 SER 512 HB2 0.11 0.03 -0.03 -0.04 3.95 4.02 2zidA1 SER 512 HB3 0.05 0.02 0.06 -0.04 3.93 4.02 2zidA1 ASN 513 H 0.14 0.53 0.31 -0.55 8.53 8.96 2zidA1 ASN 513 HA 0.08 0.21 0.88 -0.75 4.76 5.17 2zidA1 ASN 513 HB2 0.08 -0.01 0.21 -0.04 2.88 3.12 2zidA1 ASN 513 HB3 0.08 0.01 0.04 -0.04 2.79 2.88 2zidA1 ASN 513 HD21 0.14 0.52 0.14 -0.04 7.03 7.78 2zidA1 ASN 513 HD22 0.10 0.00 0.12 -0.04 7.74 7.92 2zidA1 THR 514 H 0.09 0.17 -0.14 -0.55 8.28 7.85 2zidA1 THR 514 HA 0.07 0.18 0.53 -0.75 4.39 4.41 2zidA1 THR 514 HB 0.11 0.20 -0.24 -0.04 4.32 4.34 2zidA1 THR 514 HG23 0.17 -0.03 -0.29 -0.04 1.22 1.04 2zidA1 ASN 515 H 0.03 0.22 0.06 -0.55 8.53 8.29 2zidA1 ASN 515 HA -0.03 0.19 0.73 -0.75 4.76 4.89 2zidA1 ASN 515 HB2 0.00 0.11 0.10 -0.04 2.88 3.05 2zidA1 ASN 515 HB3 -0.01 0.01 0.23 -0.04 2.79 2.98 2zidA1 ASN 515 HD21 -0.02 0.05 0.01 -0.04 7.03 7.02 2zidA1 ASN 515 HD22 -0.01 0.08 0.03 -0.04 7.74 7.80 2zidA1 GLU 516 H -0.14 0.41 0.03 -0.55 8.60 8.36 2zidA1 GLU 516 HA -0.53 0.08 0.29 -0.75 4.29 3.37 2zidA1 GLU 516 HB2 -1.44 0.06 -0.04 -0.04 2.09 0.63 2zidA1 GLU 516 HB3 -0.51 0.06 0.04 -0.04 1.99 1.54 2zidA1 GLU 516 HG2 -0.28 -0.00 -0.15 -0.04 2.34 1.87 2zidA1 GLU 516 HG3 -0.29 0.06 -0.09 -0.04 2.34 1.98 2zidA1 SER 517 H -0.16 0.10 -0.21 -0.55 8.46 7.65 2zidA1 SER 517 HA -0.16 0.11 0.37 -0.75 4.49 4.06 2zidA1 SER 517 HB2 -0.08 -0.03 0.03 -0.04 3.95 3.83 2zidA1 SER 517 HB3 -0.08 0.07 -0.01 -0.04 3.93 3.87 2zidA1 ALA 518 H -0.08 0.10 -0.25 -0.55 8.40 7.63 2zidA1 ALA 518 HA -0.05 0.09 0.45 -0.75 4.34 4.07 2zidA1 ALA 518 HB3 -0.02 0.03 0.08 -0.04 1.41 1.45 2zidA1 ALA 519 H -0.07 0.37 -0.13 -0.55 8.40 8.03 2zidA1 ALA 519 HA 0.00 0.21 0.47 -0.75 4.34 4.27 2zidA1 ALA 519 HB3 0.07 -0.00 0.06 -0.04 1.41 1.50 2zidA1 LEU 520 H -0.13 0.47 -0.16 -0.55 8.37 8.01 2zidA1 LEU 520 HA -0.10 0.06 0.40 -0.75 4.35 3.95 2zidA1 LEU 520 HB2 -0.16 0.11 0.16 -0.04 1.64 1.72 2zidA1 LEU 520 HB3 -0.13 0.03 -0.01 -0.04 1.64 1.49 2zidA1 LEU 520 HG -0.06 -0.01 -0.03 -0.04 1.64 1.50 2zidA1 LEU 520 HD13 0.04 0.01 -0.10 -0.04 0.93 0.84 2zidA1 LEU 520 HD23 -0.12 -0.02 -0.11 -0.04 0.89 0.60 2zidA1 ALA 521 H -0.12 0.52 -0.07 -0.55 8.40 8.18 2zidA1 ALA 521 HA -0.16 0.04 0.46 -0.75 4.34 3.92 2zidA1 ALA 521 HB3 -0.06 -0.03 0.12 -0.04 1.41 1.40 2zidA1 ASN 522 H -0.09 0.56 -0.18 -0.55 8.53 8.28 2zidA1 ASN 522 HA 0.02 0.12 0.75 -0.75 4.76 4.90 2zidA1 ASN 522 HB2 -0.01 0.09 0.09 -0.04 2.88 3.01 2zidA1 ASN 522 HB3 0.02 -0.08 0.09 -0.04 2.79 2.77 2zidA1 ASN 522 HD21 -0.01 -0.08 -0.02 -0.04 7.03 6.89 2zidA1 ASN 522 HD22 -0.00 -0.04 -0.06 -0.04 7.74 7.60 2zidA1 HIS 523 H -0.25 0.34 -0.27 -0.55 8.41 7.68 2zidA1 HIS 523 HA 0.01 0.17 0.43 -0.75 4.63 4.50 2zidA1 HIS 523 HB2 -0.00 0.12 -0.13 -0.04 3.26 3.22 2zidA1 HIS 523 HB3 0.00 -0.16 0.15 -0.04 3.20 3.14 2zidA1 HIS 523 HD2 0.00 0.03 0.31 -0.04 6.97 7.27 2zidA1 HIS 523 HE1 -0.01 -0.08 0.01 -0.04 7.75 7.63 2zidA1 LYS 524 H 0.02 0.32 -0.17 -0.55 8.42 8.04 2zidA1 LYS 524 HA 0.03 0.12 0.88 -0.75 4.32 4.60 2zidA1 LYS 524 HB2 0.02 -0.08 -0.15 -0.04 1.87 1.62 2zidA1 LYS 524 HB3 0.02 -0.04 -0.07 -0.04 1.79 1.65 2zidA1 LYS 524 HG2 0.04 -0.01 -0.19 -0.04 1.46 1.26 2zidA1 LYS 524 HG3 0.06 0.52 -0.43 -0.04 1.46 1.57 2zidA1 LYS 524 HD2 0.02 -0.07 -0.09 -0.04 1.69 1.51 2zidA1 LYS 524 HD3 0.02 -0.07 -0.09 -0.04 1.68 1.49 2zidA1 LYS 524 HE2 0.02 -0.08 -0.03 -0.04 2.99 2.85 2zidA1 LYS 524 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.90 2zidA1 LEU 525 H 0.00 0.84 0.28 -0.55 8.37 8.94 2zidA1 LEU 525 HA 0.04 0.09 0.93 -0.75 4.35 4.66 2zidA1 LEU 525 HB2 -0.03 -0.03 0.01 -0.04 1.64 1.55 2zidA1 LEU 525 HB3 -0.02 0.07 -0.06 -0.04 1.64 1.59 2zidA1 LEU 525 HG 0.05 0.00 -0.47 -0.04 1.64 1.17 2zidA1 LEU 525 HD13 -0.03 0.00 -0.30 -0.04 0.93 0.56 2zidA1 LEU 525 HD23 0.12 -0.00 -0.18 -0.04 0.89 0.78 2zidA1 GLN 526 H 0.02 0.08 0.08 -0.55 8.47 8.10 2zidA1 GLN 526 HA -0.02 0.08 0.49 -0.75 4.36 4.16 2zidA1 GLN 526 HB2 0.03 -0.04 0.01 -0.04 2.15 2.10 2zidA1 GLN 526 HB3 0.02 0.09 0.05 -0.04 2.02 2.13 2zidA1 GLN 526 HG2 0.03 -0.04 -0.00 -0.04 2.40 2.34 2zidA1 GLN 526 HG3 0.04 -0.00 0.00 -0.04 2.39 2.39 2zidA1 GLN 526 HE21 0.02 0.02 -0.12 -0.04 6.97 6.85 2zidA1 GLN 526 HE22 0.02 0.01 -0.16 -0.04 7.69 7.51 2zidA1 PRO 527 HA -0.35 0.19 0.31 -0.51 4.44 4.08 2zidA1 PRO 527 HB2 -0.61 -0.01 -0.05 -0.04 2.28 1.56 2zidA1 PRO 527 HB3 -0.24 0.01 -0.52 -0.04 2.02 1.22 2zidA1 PRO 527 HG2 -0.38 -0.01 0.02 -0.04 2.03 1.61 2zidA1 PRO 527 HG3 -0.01 0.06 -0.00 -0.04 2.03 2.04 2zidA1 PRO 527 HD2 -0.02 0.02 0.14 -0.04 3.68 3.79 2zidA1 PRO 527 HD3 -0.05 0.07 -0.04 -0.04 3.65 3.59 2zidA1 TRP 528 H -0.62 0.32 0.31 -0.55 7.97 7.44 2zidA1 TRP 528 HA -0.08 0.36 0.47 -0.75 4.62 4.61 2zidA1 TRP 528 HB2 -0.20 0.11 -0.18 -0.04 3.23 2.92 2zidA1 TRP 528 HB3 -0.06 -0.03 -0.06 -0.04 3.23 3.03 2zidA1 TRP 528 HD1 -0.68 -0.03 -0.25 -0.04 7.22 6.22 2zidA1 TRP 528 HE1 0.04 -0.11 -0.22 -0.04 10.20 9.87 2zidA1 TRP 528 HE3 -0.05 0.03 0.04 -0.04 7.59 7.57 2zidA1 TRP 528 HZ2 0.02 0.01 -0.26 -0.04 7.44 7.17 2zidA1 TRP 528 HZ3 -0.07 0.04 -0.02 -0.04 7.13 7.03 2zidA1 TRP 528 HH2 -0.02 0.35 -0.00 -0.04 7.19 7.47 2zidA1 ASP 529 H -0.02 0.45 -0.33 -0.55 8.40 7.95 2zidA1 ASP 529 HA 0.11 -0.00 0.31 -0.75 4.63 4.30 2zidA1 ASP 529 HB2 0.03 0.05 0.05 -0.04 2.71 2.79 2zidA1 ASP 529 HB3 0.16 -0.03 -0.12 -0.04 2.70 2.67 2zidA1 ALA 530 H 0.16 0.07 0.15 -0.55 8.40 8.23 2zidA1 ALA 530 HA -0.11 0.41 0.86 -0.75 4.34 4.74 2zidA1 ALA 530 HB3 0.07 0.02 -0.02 -0.04 1.41 1.44 2zidA1 PHE 531 H -0.39 0.62 0.33 -0.55 8.34 8.35 2zidA1 PHE 531 HA 0.04 0.18 0.62 -0.75 4.62 4.70 2zidA1 PHE 531 HB2 0.02 0.05 0.18 -0.04 3.15 3.36 2zidA1 PHE 531 HB3 0.02 -0.08 0.03 -0.04 3.06 2.99 2zidA1 PHE 531 HD2 0.01 -0.02 -0.36 -0.04 7.28 6.86 2zidA1 PHE 531 HE2 -0.02 0.00 -0.16 -0.04 7.38 7.17 2zidA1 PHE 531 HZ -0.02 0.04 -0.16 -0.04 7.32 7.14 2zidA1 CYS 532 H 0.24 0.63 0.39 -0.55 8.50 9.21 2zidA1 CYS 532 HA 0.12 0.46 1.12 -0.75 4.58 5.52 2zidA1 CYS 532 HB2 0.12 0.07 -0.04 -0.04 2.97 3.08 2zidA1 CYS 532 HB3 0.16 -0.10 0.17 -0.04 2.97 3.16 2zidA1 ILE 533 H 0.17 0.64 0.34 -0.55 8.25 8.85 2zidA1 ILE 533 HA 0.10 0.14 1.28 -0.75 4.18 4.94 2zidA1 ILE 533 HB 0.01 0.04 0.00 -0.04 1.89 1.91 2zidA1 ILE 533 HG12 0.27 0.07 0.02 -0.04 1.49 1.81 2zidA1 ILE 533 HG13 0.07 -0.04 -0.05 -0.04 1.21 1.15 2zidA1 ILE 533 HG23 0.01 -0.04 -0.18 -0.04 0.93 0.67 2zidA1 ILE 533 HD13 0.02 -0.02 -0.16 -0.04 0.88 0.68 2zidA1 LYS 534 H 0.05 0.58 0.40 -0.55 8.42 8.89 2zidA1 LYS 534 HA -0.26 0.26 0.94 -0.75 4.32 4.51 2zidA1 LYS 534 HB2 0.08 0.01 0.11 -0.04 1.87 2.03 2zidA1 LYS 534 HB3 -0.04 -0.15 0.23 -0.04 1.79 1.79 2zidA1 LYS 534 HG2 -0.28 0.04 -0.04 -0.04 1.46 1.13 2zidA1 LYS 534 HG3 -0.88 0.08 0.07 -0.04 1.46 0.69 2zidA1 LYS 534 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 2zidA1 LYS 534 HD3 -0.05 -0.05 -0.03 -0.04 1.68 1.51 2zidA1 LYS 534 HE2 -0.34 -0.02 0.02 -0.04 2.99 2.60 2zidA1 LYS 534 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.87 2zidA1 ILE 535 H -0.23 0.66 0.39 -0.55 8.25 8.53 2zidA1 ILE 535 HA -0.08 0.14 1.16 -0.75 4.18 4.63 2zidA1 ILE 535 HB -0.06 -0.14 0.02 -0.04 1.89 1.67 2zidA1 ILE 535 HG12 -0.13 0.08 -0.08 -0.04 1.49 1.32 2zidA1 ILE 535 HG13 -0.11 0.03 -0.26 -0.04 1.21 0.83 2zidA1 ILE 535 HG23 -0.03 0.01 -0.29 -0.04 0.93 0.57 2zidA1 ILE 535 HD13 -0.05 -0.01 -0.14 -0.04 0.88 0.64 2zidA1 LEU 536 H -0.07 0.43 0.21 -0.55 8.37 8.40 2zidA1 LEU 536 HA -0.08 0.15 0.34 -0.75 4.35 4.00 2zidA1 LEU 536 HB2 -0.05 0.03 0.07 -0.04 1.64 1.66 2zidA1 LEU 536 HB3 -0.05 -0.07 0.16 -0.04 1.64 1.64 2zidA1 LEU 536 HG -0.04 0.01 0.06 -0.04 1.64 1.63 2zidA1 LEU 536 HD13 -0.05 0.02 0.04 -0.04 0.93 0.90 2zidA1 LEU 536 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83