============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. TYR 2 0.840 9.457 40.353 6.259 -99.200 -91.000 TYR 10 0.840 14.896 34.402 16.542 -99.200 -91.000 TRP 11 1.040 10.772 32.055 16.983 -99.200 -91.000 TRP6 11 1.020 12.039 31.769 18.944 -99.200 -91.000 TRP 20 1.040 26.758 22.984 13.583 -99.200 -91.000 TRP6 20 1.020 27.434 25.234 13.875 -99.200 -91.000 TRP 21 1.040 25.490 25.027 18.340 -99.200 -91.000 TRP6 21 1.020 24.861 26.813 19.719 -99.200 -91.000 TRP 26 1.040 29.361 21.442 17.498 -99.200 -91.000 TRP6 26 1.020 31.298 22.752 17.175 -99.200 -91.000 TYR 28 0.840 35.639 15.332 23.527 -99.200 -91.000 PHE 33 1.000 27.743 31.163 22.478 -99.200 -91.000 TYR 49 0.840 31.758 33.012 5.747 -99.200 -91.000 TRP 59 1.040 35.318 16.668 14.710 -99.200 -91.000 TRP6 59 1.020 36.216 17.071 16.844 -99.200 -91.000 PHE 66 1.000 43.068 12.081 22.727 -99.200 -91.000 PHE 73 1.000 55.308 14.201 11.169 -99.200 -91.000 TYR 75 0.840 58.127 22.669 6.731 -99.200 -91.000 TYR 89 0.840 57.093 14.637 -0.159 -99.200 -91.000 TYR 94 0.840 51.754 27.157 13.108 -99.200 -91.000 TRP 98 1.040 60.295 34.408 15.256 -99.200 -91.000 TRP6 98 1.020 61.679 34.514 13.358 -99.200 -91.000 TYR 117 0.840 52.077 40.511 12.909 -99.200 -91.000 HIS 128 0.900 51.185 34.253 -0.521 -99.200 -91.000 TRP 130 1.040 41.188 29.401 0.792 -99.200 -91.000 TRP6 130 1.020 40.569 27.140 0.864 -99.200 -91.000 PHE 135 1.000 46.857 28.043 -10.451 -99.200 -91.000 HIS 136 0.900 49.929 25.160 -8.035 -99.200 -91.000 HIS 153 0.900 47.713 3.545 -14.901 -99.200 -91.000 TYR 160 0.840 48.639 20.167 -5.541 -99.200 -91.000 HIS 172 0.900 47.314 40.824 16.082 -99.200 -91.000 PHE 185 1.000 43.596 33.986 11.635 -99.200 -91.000 HIS 194 0.900 48.658 29.321 17.471 -99.200 -91.000 HIS 213 0.900 43.792 32.506 26.441 -99.200 -91.000 HIS 251 0.900 37.956 34.600 43.854 -99.200 -91.000 HIS 254 0.900 43.750 35.436 44.121 -99.200 -91.000 PHE 256 1.000 49.806 28.486 40.230 -99.200 -91.000 TRP 292 1.040 62.140 46.995 47.177 -99.200 -91.000 TRP6 292 1.020 60.781 45.167 46.621 -99.200 -91.000 PHE 301 1.000 48.653 33.799 52.484 -99.200 -91.000 TYR 324 0.840 47.497 27.698 54.419 -99.200 -91.000 TYR 349 0.840 54.224 42.406 55.139 -99.200 -91.000 PHE 350 1.000 51.606 37.199 49.509 -99.200 -91.000 TRP 352 1.040 48.599 40.487 45.790 -99.200 -91.000 TRP6 352 1.020 47.457 38.435 45.745 -99.200 -91.000 TYR 361 0.840 52.577 45.033 33.105 -99.200 -91.000 TYR 362 0.840 49.322 43.009 40.769 -99.200 -91.000 TYR 364 0.840 50.827 33.907 37.367 -99.200 -91.000 TYR 378 0.840 43.623 29.017 29.619 -99.200 -91.000 PHE 381 1.000 35.050 27.723 28.804 -99.200 -91.000 TRP 386 1.040 51.863 25.117 21.905 -99.200 -91.000 TRP6 386 1.020 51.855 26.709 20.178 -99.200 -91.000 TYR 394 0.840 58.400 10.926 27.110 -99.200 -91.000 PHE 400 1.000 50.449 21.017 29.591 -99.200 -91.000 HIS 405 0.900 45.737 13.498 28.533 -99.200 -91.000 TRP 408 1.040 39.655 18.990 31.572 -99.200 -91.000 TRP6 408 1.020 37.368 19.365 31.961 -99.200 -91.000 TYR 415 0.840 56.519 19.329 22.546 -99.200 -91.000 PHE 421 1.000 67.563 19.512 21.968 -99.200 -91.000 TRP 423 1.040 65.634 19.443 17.797 -99.200 -91.000 TRP6 423 1.020 63.990 18.055 18.768 -99.200 -91.000 TYR 435 0.840 60.513 15.063 21.667 -99.200 -91.000 TYR 444 0.840 51.892 16.205 24.207 -99.200 -91.000 TRP 446 1.040 48.940 20.138 13.866 -99.200 -91.000 TRP6 446 1.020 49.168 22.452 14.310 -99.200 -91.000 PHE 448 1.000 53.003 23.781 16.221 -99.200 -91.000 HIS 455 0.900 66.067 28.584 11.061 -99.200 -91.000 PHE 464 1.000 71.934 29.263 -7.076 -99.200 -91.000 TYR 468 0.840 74.614 32.925 -9.616 -99.200 -91.000 TYR 476 0.840 69.789 26.977 -12.234 -99.200 -91.000 HIS 494 0.900 60.442 27.528 -16.515 -99.200 -91.000 TRP 497 1.040 54.464 23.615 -9.838 -99.200 -91.000 TRP6 497 1.020 54.747 25.890 -9.312 -99.200 -91.000 TYR 502 0.840 42.654 25.493 -15.223 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dquA1 SER 2 HA 0.05 -0.00 0.22 -0.75 4.49 4.01 1dquA1 SER 2 HB2 0.04 0.02 -0.07 -0.04 3.95 3.89 1dquA1 SER 2 HB3 0.03 0.05 0.06 -0.04 3.93 4.03 1dquA1 TYR 3 H 0.16 0.28 0.13 -0.55 8.29 8.31 1dquA1 TYR 3 HA 0.01 0.07 0.40 -0.75 4.56 4.28 1dquA1 TYR 3 HB2 0.00 0.06 0.16 -0.04 3.06 3.23 1dquA1 TYR 3 HB3 0.00 -0.00 0.08 -0.04 2.98 3.02 1dquA1 TYR 3 HD2 0.00 -0.12 0.15 -0.04 7.15 7.14 1dquA1 TYR 3 HE2 0.00 0.03 0.01 -0.04 6.85 6.85 1dquA1 ILE 4 H 0.10 0.19 -0.27 -0.55 8.25 7.72 1dquA1 ILE 4 HA -0.08 0.07 0.33 -0.75 4.18 3.76 1dquA1 ILE 4 HB 0.02 0.02 0.06 -0.04 1.89 1.96 1dquA1 ILE 4 HG12 -0.02 0.03 -0.02 -0.04 1.49 1.44 1dquA1 ILE 4 HG13 -0.07 0.00 0.04 -0.04 1.21 1.15 1dquA1 ILE 4 HG23 0.03 -0.03 -0.31 -0.04 0.93 0.58 1dquA1 ILE 4 HD13 -0.04 0.01 0.01 -0.04 0.88 0.82 1dquA1 GLU 5 H 0.07 0.19 -0.17 -0.55 8.60 8.15 1dquA1 GLU 5 HA 0.07 0.03 0.47 -0.75 4.29 4.11 1dquA1 GLU 5 HB2 0.05 -0.03 0.12 -0.04 2.09 2.19 1dquA1 GLU 5 HB3 0.06 0.07 0.02 -0.04 1.99 2.09 1dquA1 GLU 5 HG2 0.03 0.01 0.03 -0.04 2.34 2.37 1dquA1 GLU 5 HG3 0.05 0.00 0.05 -0.04 2.34 2.40 1dquA1 GLU 6 H 0.13 0.49 -0.25 -0.55 8.60 8.43 1dquA1 GLU 6 HA 0.09 0.01 0.40 -0.75 4.29 4.04 1dquA1 GLU 6 HB2 0.12 0.08 0.09 -0.04 2.09 2.34 1dquA1 GLU 6 HB3 0.23 0.05 0.19 -0.04 1.99 2.42 1dquA1 GLU 6 HG2 0.04 -0.01 0.03 -0.04 2.34 2.35 1dquA1 GLU 6 HG3 -0.00 -0.03 -0.03 -0.04 2.34 2.24 1dquA1 GLU 7 H 0.32 1.60 0.26 -0.55 8.60 10.23 1dquA1 GLU 7 HA 0.22 -0.03 0.33 -0.75 4.29 4.06 1dquA1 GLU 7 HB2 -0.24 0.03 0.06 -0.04 2.09 1.90 1dquA1 GLU 7 HB3 -0.09 0.03 0.14 -0.04 1.99 2.04 1dquA1 GLU 7 HG2 -0.12 0.00 -0.13 -0.04 2.34 2.05 1dquA1 GLU 7 HG3 -0.04 -0.01 0.03 -0.04 2.34 2.28 1dquA1 ASP 8 H 0.08 0.64 -0.09 -0.55 8.40 8.49 1dquA1 ASP 8 HA 0.05 0.03 0.54 -0.75 4.63 4.49 1dquA1 ASP 8 HB2 0.10 0.12 0.15 -0.04 2.71 3.03 1dquA1 ASP 8 HB3 0.22 0.00 0.10 -0.04 2.70 2.98 1dquA1 GLN 9 H 0.18 0.48 -0.01 -0.55 8.47 8.57 1dquA1 GLN 9 HA 0.31 -0.03 0.37 -0.75 4.36 4.26 1dquA1 GLN 9 HB2 0.12 0.27 0.25 -0.04 2.15 2.75 1dquA1 GLN 9 HB3 0.12 -0.03 -0.03 -0.04 2.02 2.03 1dquA1 GLN 9 HG2 0.09 0.07 0.10 -0.04 2.40 2.62 1dquA1 GLN 9 HG3 0.08 -0.03 0.04 -0.04 2.39 2.43 1dquA1 GLN 9 HE21 0.03 -0.02 0.00 -0.04 6.97 6.93 1dquA1 GLN 9 HE22 0.09 0.03 0.04 -0.04 7.69 7.81 1dquA1 ARG 10 H 0.13 0.45 -0.31 -0.55 8.46 8.17 1dquA1 ARG 10 HA 0.07 -0.03 0.32 -0.75 4.34 3.93 1dquA1 ARG 10 HB2 0.10 0.09 0.08 -0.04 1.90 2.13 1dquA1 ARG 10 HB3 0.07 0.09 0.03 -0.04 1.80 1.95 1dquA1 ARG 10 HG2 0.03 -0.03 0.02 -0.04 1.67 1.64 1dquA1 ARG 10 HG3 0.04 -0.04 0.02 -0.04 1.67 1.66 1dquA1 ARG 10 HD2 0.03 0.04 -0.02 -0.04 3.22 3.23 1dquA1 ARG 10 HD3 0.03 -0.03 -0.00 -0.04 3.22 3.18 1dquA1 TYR 11 H 0.12 0.41 -0.07 -0.55 8.29 8.20 1dquA1 TYR 11 HA -0.19 0.07 0.45 -0.75 4.56 4.15 1dquA1 TYR 11 HB2 -0.26 0.03 0.17 -0.04 3.06 2.97 1dquA1 TYR 11 HB3 -0.45 0.22 0.28 -0.04 2.98 2.99 1dquA1 TYR 11 HD2 -1.65 0.05 -0.03 -0.04 7.15 5.47 1dquA1 TYR 11 HE2 -1.40 0.00 -0.09 -0.04 6.85 5.32 1dquA1 TRP 12 H 0.11 0.66 -0.02 -0.55 7.97 8.17 1dquA1 TRP 12 HA -0.12 -0.06 0.48 -0.75 4.62 4.16 1dquA1 TRP 12 HB2 0.07 0.17 0.17 -0.04 3.23 3.60 1dquA1 TRP 12 HB3 0.03 -0.08 0.08 -0.04 3.23 3.23 1dquA1 TRP 12 HD1 0.12 -0.01 -0.31 -0.04 7.22 6.98 1dquA1 TRP 12 HE1 0.06 -0.03 -0.02 -0.04 10.20 10.16 1dquA1 TRP 12 HE3 -0.01 -0.04 0.09 -0.04 7.59 7.59 1dquA1 TRP 12 HZ2 0.09 -0.00 -0.01 -0.04 7.44 7.48 1dquA1 TRP 12 HZ3 0.06 -0.06 0.01 -0.04 7.13 7.10 1dquA1 TRP 12 HH2 0.16 -0.02 -0.01 -0.04 7.19 7.28 1dquA1 ASP 13 H 0.09 0.50 -0.23 -0.55 8.40 8.21 1dquA1 ASP 13 HA 0.07 0.06 0.73 -0.75 4.63 4.74 1dquA1 ASP 13 HB2 0.05 0.10 0.08 -0.04 2.71 2.90 1dquA1 ASP 13 HB3 0.03 -0.03 0.01 -0.04 2.70 2.66 1dquA1 GLU 14 H -0.08 0.54 -0.04 -0.55 8.60 8.48 1dquA1 GLU 14 HA -0.09 0.03 0.44 -0.75 4.29 3.91 1dquA1 GLU 14 HB2 -0.16 0.22 0.34 -0.04 2.09 2.45 1dquA1 GLU 14 HB3 -0.21 -0.03 0.00 -0.04 1.99 1.70 1dquA1 GLU 14 HG2 -0.08 -0.06 0.08 -0.04 2.34 2.24 1dquA1 GLU 14 HG3 -0.06 0.00 0.04 -0.04 2.34 2.28 1dquA1 VAL 15 H -0.24 0.40 -0.23 -0.55 8.24 7.63 1dquA1 VAL 15 HA -0.28 0.02 0.45 -0.75 4.13 3.56 1dquA1 VAL 15 HB -0.05 0.14 0.16 -0.04 2.12 2.34 1dquA1 VAL 15 HG13 -0.02 -0.05 -0.12 -0.04 0.97 0.74 1dquA1 VAL 15 HG23 -0.88 0.11 -0.06 -0.04 0.95 0.08 1dquA1 ALA 16 H 0.00 0.47 -0.09 -0.55 8.40 8.24 1dquA1 ALA 16 HA -0.02 -0.06 0.29 -0.75 4.34 3.80 1dquA1 ALA 16 HB3 0.03 0.03 0.16 -0.04 1.41 1.59 1dquA1 ALA 17 H -0.09 0.12 -1.40 -0.55 8.40 6.49 1dquA1 ALA 17 HA -0.01 0.09 0.80 -0.75 4.34 4.47 1dquA1 ALA 17 HB3 -0.05 0.05 0.06 -0.04 1.41 1.43 1dquA1 VAL 18 H -0.18 0.44 0.20 -0.55 8.24 8.15 1dquA1 VAL 18 HA -0.01 0.11 0.50 -0.75 4.13 3.98 1dquA1 VAL 18 HB -0.55 -0.15 0.31 -0.04 2.12 1.70 1dquA1 VAL 18 HG13 -1.08 -0.01 -0.01 -0.04 0.97 -0.17 1dquA1 VAL 18 HG23 -0.20 0.12 0.21 -0.04 0.95 1.04 1dquA1 LYS 19 H -0.35 0.37 0.04 -0.55 8.42 7.92 1dquA1 LYS 19 HA -0.31 0.03 0.35 -0.75 4.32 3.63 1dquA1 LYS 19 HB2 -0.07 0.05 0.01 -0.04 1.87 1.83 1dquA1 LYS 19 HB3 -0.00 0.05 -0.04 -0.04 1.79 1.75 1dquA1 LYS 19 HG2 -0.14 -0.05 0.08 -0.04 1.46 1.31 1dquA1 LYS 19 HG3 -0.23 0.02 0.06 -0.04 1.46 1.26 1dquA1 LYS 19 HD2 -0.00 0.06 -0.04 -0.04 1.69 1.66 1dquA1 LYS 19 HD3 0.03 0.04 0.00 -0.04 1.68 1.71 1dquA1 LYS 19 HE2 -0.03 -0.18 0.03 -0.04 2.99 2.76 1dquA1 LYS 19 HE3 0.05 0.04 -0.05 -0.04 2.99 2.99 1dquA1 ASN 20 H -0.01 0.31 -0.37 -0.55 8.53 7.92 1dquA1 ASN 20 HA 0.09 0.01 0.37 -0.75 4.76 4.48 1dquA1 ASN 20 HB2 0.06 0.13 0.19 -0.04 2.88 3.21 1dquA1 ASN 20 HB3 0.10 -0.03 0.00 -0.04 2.79 2.82 1dquA1 ASN 20 HD21 0.03 -0.15 0.08 -0.04 7.03 6.95 1dquA1 ASN 20 HD22 0.02 0.76 0.28 -0.04 7.74 8.76 1dquA1 TRP 21 H 0.23 0.42 -0.45 -0.55 7.97 7.62 1dquA1 TRP 21 HA 0.16 -0.04 0.44 -0.75 4.62 4.43 1dquA1 TRP 21 HB2 0.04 0.02 0.19 -0.04 3.23 3.44 1dquA1 TRP 21 HB3 -0.08 0.46 0.34 -0.04 3.23 3.91 1dquA1 TRP 21 HD1 0.31 -0.07 0.06 -0.04 7.22 7.48 1dquA1 TRP 21 HE1 0.46 -0.06 -0.10 -0.04 10.20 10.46 1dquA1 TRP 21 HE3 -0.10 -0.02 0.08 -0.04 7.59 7.51 1dquA1 TRP 21 HZ2 0.42 -0.03 -0.41 -0.04 7.44 7.38 1dquA1 TRP 21 HZ3 0.20 0.09 0.09 -0.04 7.13 7.47 1dquA1 TRP 21 HH2 0.14 0.02 -0.09 -0.04 7.19 7.22 1dquA1 TRP 22 H 0.14 0.50 -0.01 -0.55 7.97 8.06 1dquA1 TRP 22 HA -0.65 -0.02 0.36 -0.75 4.62 3.56 1dquA1 TRP 22 HB2 -0.11 0.07 0.18 -0.04 3.23 3.33 1dquA1 TRP 22 HB3 -0.26 -0.02 0.11 -0.04 3.23 3.02 1dquA1 TRP 22 HD1 -1.45 -0.03 -0.17 -0.04 7.22 5.53 1dquA1 TRP 22 HE1 -1.05 0.03 -0.04 -0.04 10.20 9.10 1dquA1 TRP 22 HE3 -0.14 0.04 0.02 -0.04 7.59 7.46 1dquA1 TRP 22 HZ2 0.01 0.04 -0.08 -0.04 7.44 7.37 1dquA1 TRP 22 HZ3 -0.03 -0.08 -0.00 -0.04 7.13 6.98 1dquA1 TRP 22 HH2 0.29 -0.07 -0.33 -0.04 7.19 7.04 1dquA1 LYS 23 H 0.26 0.27 -1.06 -0.55 8.42 7.34 1dquA1 LYS 23 HA 0.16 0.04 0.42 -0.75 4.32 4.18 1dquA1 LYS 23 HB2 0.16 0.40 0.18 -0.04 1.87 2.58 1dquA1 LYS 23 HB3 0.13 -0.10 -0.03 -0.04 1.79 1.74 1dquA1 LYS 23 HG2 0.09 -0.08 0.03 -0.04 1.46 1.45 1dquA1 LYS 23 HG3 0.09 -0.03 0.05 -0.04 1.46 1.53 1dquA1 LYS 23 HD2 0.09 -0.03 -0.06 -0.04 1.69 1.65 1dquA1 LYS 23 HD3 0.14 0.11 -0.13 -0.04 1.68 1.76 1dquA1 LYS 23 HE2 0.07 -0.06 -0.05 -0.04 2.99 2.91 1dquA1 LYS 23 HE3 0.08 -0.06 -0.18 -0.04 2.99 2.78 1dquA1 ASP 24 H 0.36 0.77 -0.10 -0.55 8.40 8.88 1dquA1 ASP 24 HA 0.12 0.02 0.37 -0.75 4.63 4.38 1dquA1 ASP 24 HB2 0.29 0.16 0.22 -0.04 2.71 3.34 1dquA1 ASP 24 HB3 -0.18 -0.05 0.10 -0.04 2.70 2.53 1dquA1 SER 25 H 0.06 0.14 0.20 -0.55 8.46 8.31 1dquA1 SER 25 HA 0.03 0.14 0.42 -0.75 4.49 4.33 1dquA1 SER 25 HB2 0.07 0.05 0.15 -0.04 3.95 4.18 1dquA1 SER 25 HB3 0.07 -0.01 0.17 -0.04 3.93 4.12 1dquA1 ARG 26 H -0.26 -0.05 -0.57 -0.55 8.46 7.03 1dquA1 ARG 26 HA -0.55 0.09 0.39 -0.75 4.34 3.52 1dquA1 ARG 26 HB2 -0.87 -0.08 0.05 -0.04 1.90 0.96 1dquA1 ARG 26 HB3 -2.43 0.05 -0.06 -0.04 1.80 -0.68 1dquA1 ARG 26 HG2 -3.05 0.01 0.05 -0.04 1.67 -1.36 1dquA1 ARG 26 HG3 -1.40 -0.04 -0.00 -0.04 1.67 0.19 1dquA1 ARG 26 HD2 -3.43 -0.03 -0.08 -0.04 3.22 -0.37 1dquA1 ARG 26 HD3 -2.81 0.02 -0.31 -0.04 3.22 0.08 1dquA1 TRP 27 H -0.52 0.31 -0.23 -0.55 7.97 6.98 1dquA1 TRP 27 HA -0.26 0.08 0.64 -0.75 4.62 4.32 1dquA1 TRP 27 HB2 -0.21 0.32 0.05 -0.04 3.23 3.35 1dquA1 TRP 27 HB3 -0.36 -0.04 0.17 -0.04 3.23 2.96 1dquA1 TRP 27 HD1 -0.25 0.12 -0.02 -0.04 7.22 7.03 1dquA1 TRP 27 HE1 -1.13 -0.02 -0.14 -0.04 10.20 8.88 1dquA1 TRP 27 HE3 -0.39 0.03 -0.10 -0.04 7.59 7.09 1dquA1 TRP 27 HZ2 -0.07 -0.03 -0.13 -0.04 7.44 7.16 1dquA1 TRP 27 HZ3 -0.32 0.02 -0.08 -0.04 7.13 6.70 1dquA1 TRP 27 HH2 -0.17 0.05 -0.05 -0.04 7.19 6.98 1dquA1 ARG 28 H -0.04 0.25 -0.51 -0.55 8.46 7.61 1dquA1 ARG 28 HA -0.07 0.04 0.29 -0.75 4.34 3.85 1dquA1 ARG 28 HB2 -0.28 -0.06 0.11 -0.04 1.90 1.63 1dquA1 ARG 28 HB3 -0.11 -0.03 0.12 -0.04 1.80 1.73 1dquA1 ARG 28 HG2 -0.10 0.37 0.13 -0.04 1.67 2.04 1dquA1 ARG 28 HG3 -0.73 -0.02 -0.08 -0.04 1.67 0.80 1dquA1 ARG 28 HD2 -1.10 -0.02 -0.06 -0.04 3.22 2.00 1dquA1 ARG 28 HD3 -0.28 -0.08 0.03 -0.04 3.22 2.86 1dquA1 TYR 29 H 0.09 0.08 -0.54 -0.55 8.29 7.37 1dquA1 TYR 29 HA -0.03 0.18 0.96 -0.75 4.56 4.92 1dquA1 TYR 29 HB2 -0.02 0.03 -0.02 -0.04 3.06 3.01 1dquA1 TYR 29 HB3 -0.08 0.02 0.16 -0.04 2.98 3.04 1dquA1 TYR 29 HD2 0.13 0.02 -0.01 -0.04 7.15 7.25 1dquA1 TYR 29 HE2 0.11 -0.05 0.01 -0.04 6.85 6.89 1dquA1 THR 30 H 0.04 0.53 -0.01 -0.55 8.28 8.29 1dquA1 THR 30 HA -0.12 0.35 1.02 -0.75 4.39 4.89 1dquA1 THR 30 HB -0.13 -0.06 0.02 -0.04 4.32 4.10 1dquA1 THR 30 HG23 -0.06 -0.01 -0.08 -0.04 1.22 1.03 1dquA1 LYS 31 H -0.27 0.40 0.21 -0.55 8.42 8.21 1dquA1 LYS 31 HA -0.24 0.14 0.95 -0.75 4.32 4.41 1dquA1 LYS 31 HB2 -0.23 0.03 -0.02 -0.04 1.87 1.61 1dquA1 LYS 31 HB3 -0.49 0.11 0.10 -0.04 1.79 1.47 1dquA1 LYS 31 HG2 -0.14 -0.06 -0.42 -0.04 1.46 0.79 1dquA1 LYS 31 HG3 -0.15 -0.02 -0.16 -0.04 1.46 1.09 1dquA1 LYS 31 HD2 -0.22 0.01 -0.04 -0.04 1.69 1.40 1dquA1 LYS 31 HD3 -0.93 0.03 -0.04 -0.04 1.68 0.70 1dquA1 LYS 31 HE2 0.75 -0.03 -0.04 -0.04 2.99 3.63 1dquA1 LYS 31 HE3 0.09 -0.03 -0.12 -0.04 2.99 2.89 1dquA1 ARG 32 H -0.38 0.23 0.11 -0.55 8.46 7.86 1dquA1 ARG 32 HA -0.65 0.20 0.78 -0.75 4.34 3.92 1dquA1 ARG 32 HB2 -0.74 0.05 0.17 -0.04 1.90 1.34 1dquA1 ARG 32 HB3 -1.03 -0.05 0.02 -0.04 1.80 0.70 1dquA1 ARG 32 HG2 -1.36 -0.07 -0.09 -0.04 1.67 0.11 1dquA1 ARG 32 HG3 -0.89 0.06 -0.15 -0.04 1.67 0.65 1dquA1 ARG 32 HD2 -1.10 0.11 -0.08 -0.04 3.22 2.11 1dquA1 ARG 32 HD3 -2.26 -0.06 -0.02 -0.04 3.22 0.84 1dquA1 PRO 33 HA -0.12 0.12 0.45 -0.51 4.44 4.38 1dquA1 PRO 33 HB2 0.01 -0.05 0.19 -0.04 2.28 2.39 1dquA1 PRO 33 HB3 0.02 0.04 0.08 -0.04 2.02 2.11 1dquA1 PRO 33 HG2 0.02 -0.03 -0.10 -0.04 2.03 1.88 1dquA1 PRO 33 HG3 0.00 0.02 0.05 -0.04 2.03 2.07 1dquA1 PRO 33 HD2 -0.53 0.06 0.23 -0.04 3.68 3.40 1dquA1 PRO 33 HD3 -0.08 0.40 0.22 -0.04 3.65 4.15 1dquA1 PHE 34 H -0.72 0.31 -0.61 -0.55 8.34 6.76 1dquA1 PHE 34 HA 0.04 0.12 0.57 -0.75 4.62 4.59 1dquA1 PHE 34 HB2 0.05 -0.13 0.11 -0.04 3.15 3.15 1dquA1 PHE 34 HB3 0.01 0.09 -0.05 -0.04 3.06 3.07 1dquA1 PHE 34 HD2 0.09 -0.01 -0.37 -0.04 7.28 6.94 1dquA1 PHE 34 HE2 -0.09 0.05 -0.12 -0.04 7.38 7.17 1dquA1 PHE 34 HZ -0.25 0.09 -0.24 -0.04 7.32 6.87 1dquA1 THR 35 H 0.33 0.12 0.12 -0.55 8.28 8.30 1dquA1 THR 35 HA 0.39 0.43 1.23 -0.75 4.39 5.69 1dquA1 THR 35 HB 0.14 -0.13 0.07 -0.04 4.32 4.36 1dquA1 THR 35 HG23 0.13 0.05 -0.12 -0.04 1.22 1.24 1dquA1 ALA 36 H 0.13 0.27 0.16 -0.55 8.40 8.41 1dquA1 ALA 36 HA -0.35 0.13 0.41 -0.75 4.34 3.79 1dquA1 ALA 36 HB3 -0.41 0.04 0.18 -0.04 1.41 1.17 1dquA1 GLU 37 H 0.00 0.09 -0.12 -0.55 8.60 8.03 1dquA1 GLU 37 HA -0.20 0.07 0.24 -0.75 4.29 3.65 1dquA1 GLU 37 HB2 0.10 -0.07 0.00 -0.04 2.09 2.08 1dquA1 GLU 37 HB3 0.12 0.07 -0.08 -0.04 1.99 2.05 1dquA1 GLU 37 HG2 0.33 0.04 0.00 -0.04 2.34 2.68 1dquA1 GLU 37 HG3 0.08 0.02 0.03 -0.04 2.34 2.43 1dquA1 GLN 38 H 0.09 0.12 -0.45 -0.55 8.47 7.69 1dquA1 GLN 38 HA 0.04 0.11 0.64 -0.75 4.36 4.39 1dquA1 GLN 38 HB2 0.10 -0.02 0.13 -0.04 2.15 2.32 1dquA1 GLN 38 HB3 0.02 0.02 0.01 -0.04 2.02 2.03 1dquA1 GLN 38 HG2 0.05 0.04 0.01 -0.04 2.40 2.46 1dquA1 GLN 38 HG3 0.08 -0.07 -0.06 -0.04 2.39 2.30 1dquA1 GLN 38 HE21 0.09 0.05 0.03 -0.04 6.97 7.10 1dquA1 GLN 38 HE22 0.06 0.02 0.01 -0.04 7.69 7.73 1dquA1 ILE 39 H 0.06 0.63 0.17 -0.55 8.25 8.56 1dquA1 ILE 39 HA -0.08 0.03 0.51 -0.75 4.18 3.89 1dquA1 ILE 39 HB 0.11 -0.03 0.16 -0.04 1.89 2.10 1dquA1 ILE 39 HG12 0.22 -0.03 -0.08 -0.04 1.49 1.56 1dquA1 ILE 39 HG13 0.05 0.08 -0.07 -0.04 1.21 1.24 1dquA1 ILE 39 HG23 0.03 0.00 -0.13 -0.04 0.93 0.79 1dquA1 ILE 39 HD13 -0.36 -0.03 -0.02 -0.04 0.88 0.43 1dquA1 VAL 40 H -0.11 0.58 0.06 -0.55 8.24 8.22 1dquA1 VAL 40 HA -0.09 0.06 0.25 -0.75 4.13 3.59 1dquA1 VAL 40 HB -0.39 0.03 -0.09 -0.04 2.12 1.62 1dquA1 VAL 40 HG13 -0.29 0.01 0.02 -0.04 0.97 0.67 1dquA1 VAL 40 HG23 -0.24 -0.01 -0.02 -0.04 0.95 0.65 1dquA1 ALA 41 H -0.02 0.22 -1.10 -0.55 8.40 6.96 1dquA1 ALA 41 HA 0.08 0.11 0.72 -0.75 4.34 4.51 1dquA1 ALA 41 HB3 0.04 0.03 0.11 -0.04 1.41 1.55 1dquA1 LYS 42 H -0.02 0.74 0.11 -0.55 8.42 8.69 1dquA1 LYS 42 HA -0.02 0.05 0.69 -0.75 4.32 4.28 1dquA1 LYS 42 HB2 -0.04 0.21 0.24 -0.04 1.87 2.24 1dquA1 LYS 42 HB3 -0.04 -0.10 0.12 -0.04 1.79 1.74 1dquA1 LYS 42 HG2 -0.05 -0.10 0.05 -0.04 1.46 1.32 1dquA1 LYS 42 HG3 -0.03 -0.02 0.04 -0.04 1.46 1.41 1dquA1 LYS 42 HD2 -0.05 0.36 0.17 -0.04 1.69 2.12 1dquA1 LYS 42 HD3 -0.07 -0.12 0.00 -0.04 1.68 1.44 1dquA1 LYS 42 HE2 -0.03 -0.11 -0.01 -0.04 2.99 2.80 1dquA1 LYS 42 HE3 -0.02 0.00 -0.10 -0.04 2.99 2.83 1dquA1 ARG 43 H -0.02 0.13 -0.50 -0.55 8.46 7.52 1dquA1 ARG 43 HA -0.01 0.05 0.70 -0.75 4.34 4.33 1dquA1 ARG 43 HB2 -0.03 0.10 -0.01 -0.04 1.90 1.93 1dquA1 ARG 43 HB3 -0.01 -0.04 0.05 -0.04 1.80 1.76 1dquA1 ARG 43 HG2 -0.02 -0.07 -0.13 -0.04 1.67 1.41 1dquA1 ARG 43 HG3 -0.04 -0.07 -0.04 -0.04 1.67 1.48 1dquA1 ARG 43 HD2 -0.01 0.01 0.03 -0.04 3.22 3.21 1dquA1 ARG 43 HD3 0.00 0.04 0.10 -0.04 3.22 3.33 1dquA1 GLY 44 H 0.00 0.08 0.10 -0.55 8.43 8.06 1dquA1 GLY 44 HA2 -0.00 0.16 0.54 -0.51 4.01 4.20 1dquA1 GLY 44 HA3 0.00 -0.05 0.34 -0.51 4.01 3.80 1dquA1 ASN 45 H 0.01 0.10 0.13 -0.55 8.53 8.22 1dquA1 ASN 45 HA 0.01 0.27 0.67 -0.75 4.76 4.95 1dquA1 ASN 45 HB2 0.02 -0.03 0.09 -0.04 2.88 2.91 1dquA1 ASN 45 HB3 0.03 0.00 0.13 -0.04 2.79 2.91 1dquA1 ASN 45 HD21 0.02 0.02 -0.01 -0.04 7.03 7.02 1dquA1 ASN 45 HD22 0.02 -0.03 0.03 -0.04 7.74 7.72 1dquA1 LEU 46 H -0.00 0.07 -0.25 -0.55 8.37 7.64 1dquA1 LEU 46 HA -0.01 0.19 0.94 -0.75 4.35 4.71 1dquA1 LEU 46 HB2 -0.01 -0.05 -0.07 -0.04 1.64 1.47 1dquA1 LEU 46 HB3 -0.01 -0.03 0.08 -0.04 1.64 1.65 1dquA1 LEU 46 HG -0.02 0.00 -0.04 -0.04 1.64 1.55 1dquA1 LEU 46 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.78 1dquA1 LEU 46 HD23 -0.03 -0.03 -0.36 -0.04 0.89 0.42 1dquA1 LYS 47 H -0.02 0.17 0.04 -0.55 8.42 8.06 1dquA1 LYS 47 HA -0.01 0.12 0.61 -0.75 4.32 4.29 1dquA1 LYS 47 HB2 -0.03 -0.02 0.06 -0.04 1.87 1.84 1dquA1 LYS 47 HB3 -0.04 -0.03 0.01 -0.04 1.79 1.69 1dquA1 LYS 47 HG2 -0.02 0.06 -0.02 -0.04 1.46 1.44 1dquA1 LYS 47 HG3 -0.04 -0.00 -0.04 -0.04 1.46 1.33 1dquA1 LYS 47 HD2 -0.07 -0.07 -0.08 -0.04 1.69 1.44 1dquA1 LYS 47 HD3 -0.05 0.01 -0.25 -0.04 1.68 1.34 1dquA1 LYS 47 HE2 -0.10 -0.04 -0.03 -0.04 2.99 2.78 1dquA1 LYS 47 HE3 -0.14 -0.02 -0.03 -0.04 2.99 2.76 1dquA1 ILE 48 H -0.01 0.22 0.20 -0.55 8.25 8.11 1dquA1 ILE 48 HA -0.14 0.10 0.73 -0.75 4.18 4.11 1dquA1 ILE 48 HB -0.11 0.02 0.14 -0.04 1.89 1.89 1dquA1 ILE 48 HG12 -0.13 -0.00 -0.07 -0.04 1.49 1.25 1dquA1 ILE 48 HG13 -0.06 0.05 -0.13 -0.04 1.21 1.03 1dquA1 ILE 48 HG23 -0.84 -0.01 -0.28 -0.04 0.93 -0.25 1dquA1 ILE 48 HD13 -0.04 -0.01 -0.02 -0.04 0.88 0.77 1dquA1 GLU 49 H -0.16 0.16 0.13 -0.55 8.60 8.19 1dquA1 GLU 49 HA -0.01 0.25 0.87 -0.75 4.29 4.65 1dquA1 GLU 49 HB2 -0.05 -0.05 0.13 -0.04 2.09 2.07 1dquA1 GLU 49 HB3 -0.03 0.04 0.03 -0.04 1.99 1.99 1dquA1 GLU 49 HG2 -0.06 -0.03 -0.21 -0.04 2.34 1.99 1dquA1 GLU 49 HG3 -0.05 -0.03 0.00 -0.04 2.34 2.23 1dquA1 TYR 50 H 0.26 0.32 0.19 -0.55 8.29 8.51 1dquA1 TYR 50 HA 0.03 0.17 0.73 -0.75 4.56 4.73 1dquA1 TYR 50 HB2 -0.01 0.00 0.20 -0.04 3.06 3.21 1dquA1 TYR 50 HB3 -0.01 0.06 0.19 -0.04 2.98 3.18 1dquA1 TYR 50 HD2 -0.00 0.13 0.09 -0.04 7.15 7.32 1dquA1 TYR 50 HE2 -0.00 0.02 0.01 -0.04 6.85 6.83 1dquA1 PRO 51 HA 0.11 0.13 0.58 -0.51 4.44 4.76 1dquA1 PRO 51 HB2 0.44 0.02 0.01 -0.04 2.28 2.72 1dquA1 PRO 51 HB3 0.18 0.07 0.09 -0.04 2.02 2.32 1dquA1 PRO 51 HG2 0.41 0.02 0.06 -0.04 2.03 2.48 1dquA1 PRO 51 HG3 0.22 0.07 0.08 -0.04 2.03 2.36 1dquA1 PRO 51 HD2 0.15 0.13 0.31 -0.04 3.68 4.23 1dquA1 PRO 51 HD3 0.06 0.34 0.23 -0.04 3.65 4.24 1dquA1 SER 52 H 0.03 0.21 -0.20 -0.55 8.46 7.96 1dquA1 SER 52 HA -0.36 0.10 0.38 -0.75 4.49 3.86 1dquA1 SER 52 HB2 -0.26 0.18 -0.20 -0.04 3.95 3.62 1dquA1 SER 52 HB3 -0.32 -0.11 0.04 -0.04 3.93 3.49 1dquA1 ASN 53 H 0.05 0.26 -0.30 -0.55 8.53 7.99 1dquA1 ASN 53 HA 0.03 -0.06 0.31 -0.75 4.76 4.29 1dquA1 ASN 53 HB2 0.07 0.11 0.23 -0.04 2.88 3.24 1dquA1 ASN 53 HB3 0.05 0.11 0.11 -0.04 2.79 3.02 1dquA1 ASN 53 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.96 1dquA1 ASN 53 HD22 -0.00 0.08 0.04 -0.04 7.74 7.82 1dquA1 VAL 54 H 0.05 0.21 -0.53 -0.55 8.24 7.42 1dquA1 VAL 54 HA 0.06 0.03 0.38 -0.75 4.13 3.85 1dquA1 VAL 54 HB 0.11 0.33 0.12 -0.04 2.12 2.63 1dquA1 VAL 54 HG13 0.09 -0.01 -0.15 -0.04 0.97 0.86 1dquA1 VAL 54 HG23 0.06 -0.01 0.03 -0.04 0.95 0.99 1dquA1 GLN 55 H 0.01 0.34 -0.21 -0.55 8.47 8.06 1dquA1 GLN 55 HA 0.04 0.08 0.48 -0.75 4.36 4.20 1dquA1 GLN 55 HB2 -0.14 0.16 0.16 -0.04 2.15 2.30 1dquA1 GLN 55 HB3 -0.06 -0.14 0.04 -0.04 2.02 1.82 1dquA1 GLN 55 HG2 -0.00 0.06 0.04 -0.04 2.40 2.46 1dquA1 GLN 55 HG3 -0.13 0.01 -0.02 -0.04 2.39 2.21 1dquA1 GLN 55 HE21 0.17 0.24 -0.26 -0.04 6.97 7.09 1dquA1 GLN 55 HE22 0.20 -0.05 -0.33 -0.04 7.69 7.47 1dquA1 ALA 56 H -0.03 0.57 -0.04 -0.55 8.40 8.36 1dquA1 ALA 56 HA -0.02 -0.04 0.38 -0.75 4.34 3.90 1dquA1 ALA 56 HB3 -0.01 0.05 -0.04 -0.04 1.41 1.38 1dquA1 LYS 57 H 0.05 0.52 -0.29 -0.55 8.42 8.14 1dquA1 LYS 57 HA 0.11 -0.01 0.42 -0.75 4.32 4.09 1dquA1 LYS 57 HB2 0.07 0.13 0.07 -0.04 1.87 2.10 1dquA1 LYS 57 HB3 0.10 -0.06 0.10 -0.04 1.79 1.89 1dquA1 LYS 57 HG2 0.06 -0.08 0.02 -0.04 1.46 1.42 1dquA1 LYS 57 HG3 0.06 0.12 0.02 -0.04 1.46 1.61 1dquA1 LYS 57 HD2 0.07 -0.01 -0.01 -0.04 1.69 1.70 1dquA1 LYS 57 HD3 0.09 -0.03 0.01 -0.04 1.68 1.71 1dquA1 LYS 57 HE2 0.08 -0.04 -0.05 -0.04 2.99 2.94 1dquA1 LYS 57 HE3 0.04 -0.01 -0.07 -0.04 2.99 2.91 1dquA1 LYS 58 H 0.05 0.52 -0.41 -0.55 8.42 8.04 1dquA1 LYS 58 HA 0.05 0.03 0.52 -0.75 4.32 4.17 1dquA1 LYS 58 HB2 0.04 0.13 0.32 -0.04 1.87 2.32 1dquA1 LYS 58 HB3 0.03 -0.04 0.09 -0.04 1.79 1.82 1dquA1 LYS 58 HG2 0.04 -0.05 0.09 -0.04 1.46 1.50 1dquA1 LYS 58 HG3 0.05 0.00 0.07 -0.04 1.46 1.54 1dquA1 LYS 58 HD2 0.04 0.03 0.11 -0.04 1.69 1.83 1dquA1 LYS 58 HD3 0.03 -0.03 0.05 -0.04 1.68 1.69 1dquA1 LYS 58 HE2 0.04 -0.07 0.03 -0.04 2.99 2.95 1dquA1 LYS 58 HE3 0.06 -0.05 0.04 -0.04 2.99 3.01 1dquA1 LEU 59 H 0.03 0.41 0.05 -0.55 8.37 8.31 1dquA1 LEU 59 HA -0.01 0.01 0.34 -0.75 4.35 3.93 1dquA1 LEU 59 HB2 0.00 0.13 0.19 -0.04 1.64 1.91 1dquA1 LEU 59 HB3 0.02 0.02 -0.08 -0.04 1.64 1.56 1dquA1 LEU 59 HG -0.10 -0.03 -0.07 -0.04 1.64 1.40 1dquA1 LEU 59 HD13 -0.19 0.00 -0.22 -0.04 0.93 0.48 1dquA1 LEU 59 HD23 -0.16 -0.01 -0.08 -0.04 0.89 0.61 1dquA1 TRP 60 H 0.21 0.60 -0.04 -0.55 7.97 8.19 1dquA1 TRP 60 HA -0.08 -0.00 0.31 -0.75 4.62 4.09 1dquA1 TRP 60 HB2 -0.10 0.08 0.10 -0.04 3.23 3.26 1dquA1 TRP 60 HB3 -0.07 0.06 0.07 -0.04 3.23 3.25 1dquA1 TRP 60 HD1 -0.10 -0.02 -0.05 -0.04 7.22 7.02 1dquA1 TRP 60 HE1 -0.15 -0.09 -0.20 -0.04 10.20 9.71 1dquA1 TRP 60 HE3 -0.10 -0.07 0.04 -0.04 7.59 7.41 1dquA1 TRP 60 HZ2 -0.08 0.21 0.09 -0.04 7.44 7.62 1dquA1 TRP 60 HZ3 -0.09 -0.01 0.02 -0.04 7.13 7.01 1dquA1 TRP 60 HH2 0.11 0.05 0.07 -0.04 7.19 7.37 1dquA1 GLY 61 H 0.16 0.38 -0.50 -0.55 8.43 7.92 1dquA1 GLY 61 HA2 -0.15 -0.06 0.33 -0.51 4.01 3.62 1dquA1 GLY 61 HA3 -0.00 0.08 0.34 -0.51 4.01 3.92 1dquA1 ILE 62 H 0.00 0.72 0.17 -0.55 8.25 8.58 1dquA1 ILE 62 HA -0.02 -0.01 0.56 -0.75 4.18 3.96 1dquA1 ILE 62 HB 0.01 -0.05 0.11 -0.04 1.89 1.92 1dquA1 ILE 62 HG12 0.02 -0.04 -0.06 -0.04 1.49 1.37 1dquA1 ILE 62 HG13 0.02 0.08 -0.61 -0.04 1.21 0.67 1dquA1 ILE 62 HG23 0.01 0.00 0.02 -0.04 0.93 0.93 1dquA1 ILE 62 HD13 0.07 -0.02 -0.05 -0.04 0.88 0.83 1dquA1 LEU 63 H -0.03 1.09 -0.03 -0.55 8.37 8.85 1dquA1 LEU 63 HA 0.02 0.02 0.49 -0.75 4.35 4.12 1dquA1 LEU 63 HB2 0.00 0.11 -0.04 -0.04 1.64 1.68 1dquA1 LEU 63 HB3 -0.03 -0.03 -0.04 -0.04 1.64 1.49 1dquA1 LEU 63 HG -0.04 0.00 -0.11 -0.04 1.64 1.45 1dquA1 LEU 63 HD13 -0.08 -0.03 -0.18 -0.04 0.93 0.60 1dquA1 LEU 63 HD23 0.09 -0.02 -0.16 -0.04 0.89 0.76 1dquA1 GLU 64 H -0.28 0.70 -0.11 -0.55 8.60 8.36 1dquA1 GLU 64 HA -0.21 0.06 0.62 -0.75 4.29 4.01 1dquA1 GLU 64 HB2 -0.64 0.17 0.12 -0.04 2.09 1.70 1dquA1 GLU 64 HB3 -0.40 -0.07 0.10 -0.04 1.99 1.57 1dquA1 GLU 64 HG2 -0.71 -0.02 -0.00 -0.04 2.34 1.56 1dquA1 GLU 64 HG3 -2.02 0.04 0.03 -0.04 2.34 0.35 1dquA1 ARG 65 H -0.08 0.33 -0.34 -0.55 8.46 7.81 1dquA1 ARG 65 HA -0.04 0.09 0.65 -0.75 4.34 4.28 1dquA1 ARG 65 HB2 -0.03 0.15 0.18 -0.04 1.90 2.15 1dquA1 ARG 65 HB3 -0.01 -0.03 -0.07 -0.04 1.80 1.65 1dquA1 ARG 65 HG2 -0.02 -0.05 0.03 -0.04 1.67 1.58 1dquA1 ARG 65 HG3 -0.05 0.01 0.01 -0.04 1.67 1.60 1dquA1 ARG 65 HD2 -0.03 0.03 -0.03 -0.04 3.22 3.15 1dquA1 ARG 65 HD3 -0.02 0.02 0.01 -0.04 3.22 3.19 1dquA1 ASN 66 H 0.02 0.35 -0.04 -0.55 8.53 8.31 1dquA1 ASN 66 HA 0.05 -0.02 0.31 -0.75 4.76 4.34 1dquA1 ASN 66 HB2 0.09 0.12 0.24 -0.04 2.88 3.28 1dquA1 ASN 66 HB3 0.12 0.34 0.07 -0.04 2.79 3.27 1dquA1 ASN 66 HD21 0.13 -0.14 -0.10 -0.04 7.03 6.88 1dquA1 ASN 66 HD22 0.12 -0.01 0.05 -0.04 7.74 7.86 1dquA1 PHE 67 H 0.16 0.39 -0.09 -0.55 8.34 8.25 1dquA1 PHE 67 HA -0.02 0.05 0.37 -0.75 4.62 4.26 1dquA1 PHE 67 HB2 -0.06 0.07 0.14 -0.04 3.15 3.26 1dquA1 PHE 67 HB3 -0.07 0.00 0.02 -0.04 3.06 2.97 1dquA1 PHE 67 HD2 -0.04 -0.08 -0.01 -0.04 7.28 7.11 1dquA1 PHE 67 HE2 -0.03 -0.03 0.04 -0.04 7.38 7.31 1dquA1 PHE 67 HZ -0.08 0.07 -0.19 -0.04 7.32 7.08 1dquA1 LYS 68 H 0.07 0.23 -0.29 -0.55 8.42 7.88 1dquA1 LYS 68 HA -0.11 0.03 0.45 -0.75 4.32 3.93 1dquA1 LYS 68 HB2 -0.02 0.11 0.16 -0.04 1.87 2.08 1dquA1 LYS 68 HB3 -0.03 -0.07 -0.00 -0.04 1.79 1.64 1dquA1 LYS 68 HG2 0.01 -0.03 0.08 -0.04 1.46 1.47 1dquA1 LYS 68 HG3 -0.01 0.21 0.15 -0.04 1.46 1.76 1dquA1 LYS 68 HD2 -0.02 -0.03 0.04 -0.04 1.69 1.64 1dquA1 LYS 68 HD3 -0.02 -0.04 0.04 -0.04 1.68 1.62 1dquA1 LYS 68 HE2 -0.00 -0.05 0.03 -0.04 2.99 2.92 1dquA1 LYS 68 HE3 0.01 0.04 0.04 -0.04 2.99 3.04 1dquA1 ASN 69 H -0.01 0.61 -0.21 -0.55 8.53 8.37 1dquA1 ASN 69 HA -0.04 0.02 0.61 -0.75 4.76 4.60 1dquA1 ASN 69 HB2 0.01 -0.00 0.01 -0.04 2.88 2.85 1dquA1 ASN 69 HB3 -0.00 -0.10 0.04 -0.04 2.79 2.68 1dquA1 ASN 69 HD21 -0.01 -0.14 -0.00 -0.04 7.03 6.84 1dquA1 ASN 69 HD22 -0.00 0.05 -0.24 -0.04 7.74 7.51 1dquA1 LYS 70 H -0.05 0.19 -0.46 -0.55 8.42 7.55 1dquA1 LYS 70 HA -0.04 -0.00 0.37 -0.75 4.32 3.89 1dquA1 LYS 70 HB2 -0.08 0.02 -0.34 -0.04 1.87 1.42 1dquA1 LYS 70 HB3 -0.06 -0.16 0.25 -0.04 1.79 1.78 1dquA1 LYS 70 HG2 -0.16 -0.02 0.06 -0.04 1.46 1.29 1dquA1 LYS 70 HG3 -0.28 0.29 0.12 -0.04 1.46 1.56 1dquA1 LYS 70 HD2 -0.24 0.07 0.01 -0.04 1.69 1.48 1dquA1 LYS 70 HD3 -0.12 -0.07 -0.06 -0.04 1.68 1.38 1dquA1 LYS 70 HE2 -0.14 0.12 0.06 -0.04 2.99 2.99 1dquA1 LYS 70 HE3 -0.23 -0.01 0.02 -0.04 2.99 2.73 1dquA1 GLU 71 H 0.05 0.40 0.06 -0.55 8.60 8.56 1dquA1 GLU 71 HA 0.03 0.12 0.67 -0.75 4.29 4.35 1dquA1 GLU 71 HB2 0.04 -0.04 -0.11 -0.04 2.09 1.95 1dquA1 GLU 71 HB3 0.07 -0.01 0.06 -0.04 1.99 2.06 1dquA1 GLU 71 HG2 0.03 -0.11 0.05 -0.04 2.34 2.27 1dquA1 GLU 71 HG3 0.01 0.29 -0.20 -0.04 2.34 2.40 1dquA1 ALA 72 H 0.08 0.14 0.15 -0.55 8.40 8.23 1dquA1 ALA 72 HA 0.15 0.32 0.88 -0.75 4.34 4.94 1dquA1 ALA 72 HB3 0.08 0.01 -0.12 -0.04 1.41 1.34 1dquA1 SER 73 H 0.27 0.52 0.27 -0.55 8.46 8.97 1dquA1 SER 73 HA 0.24 0.10 0.76 -0.75 4.49 4.84 1dquA1 SER 73 HB2 0.36 -0.06 -0.01 -0.04 3.95 4.20 1dquA1 SER 73 HB3 0.14 -0.01 0.09 -0.04 3.93 4.11 1dquA1 PHE 74 H -0.33 0.19 0.18 -0.55 8.34 7.82 1dquA1 PHE 74 HA -0.16 0.52 1.02 -0.75 4.62 5.24 1dquA1 PHE 74 HB2 -0.05 -0.05 0.06 -0.04 3.15 3.06 1dquA1 PHE 74 HB3 -0.11 -0.05 -0.11 -0.04 3.06 2.75 1dquA1 PHE 74 HD2 -0.01 -0.12 -0.23 -0.04 7.28 6.88 1dquA1 PHE 74 HE2 -0.00 0.08 -0.05 -0.04 7.38 7.37 1dquA1 PHE 74 HZ -0.00 0.05 -0.02 -0.04 7.32 7.31 1dquA1 THR 75 H 0.11 0.24 0.32 -0.55 8.28 8.40 1dquA1 THR 75 HA 0.12 0.16 0.43 -0.75 4.39 4.34 1dquA1 THR 75 HB 0.18 -0.15 0.02 -0.04 4.32 4.33 1dquA1 THR 75 HG23 0.06 -0.00 -0.03 -0.04 1.22 1.21 1dquA1 TYR 76 H 0.05 0.48 0.24 -0.55 8.29 8.50 1dquA1 TYR 76 HA 0.13 -0.14 0.28 -0.75 4.56 4.08 1dquA1 TYR 76 HB2 0.07 -0.02 0.18 -0.04 3.06 3.26 1dquA1 TYR 76 HB3 0.05 0.20 -0.02 -0.04 2.98 3.17 1dquA1 TYR 76 HD2 0.06 -0.10 -0.21 -0.04 7.15 6.86 1dquA1 TYR 76 HE2 0.04 0.03 -0.12 -0.04 6.85 6.76 1dquA1 GLY 77 H 0.34 0.20 0.05 -0.55 8.43 8.46 1dquA1 GLY 77 HA2 0.12 0.26 0.57 -0.51 4.01 4.45 1dquA1 GLY 77 HA3 0.18 0.05 0.45 -0.51 4.01 4.18 1dquA1 CYS 78 H -0.05 0.63 0.45 -0.55 8.50 8.98 1dquA1 CYS 78 HA -0.09 -0.00 0.65 -0.75 4.58 4.38 1dquA1 CYS 78 HB2 -0.14 0.06 0.13 -0.04 2.97 2.98 1dquA1 CYS 78 HB3 -0.05 0.08 0.15 -0.04 2.97 3.11 1dquA1 LEU 79 H 0.02 0.09 0.20 -0.55 8.37 8.14 1dquA1 LEU 79 HA 0.03 0.14 0.62 -0.75 4.35 4.38 1dquA1 LEU 79 HB2 0.05 -0.05 0.08 -0.04 1.64 1.68 1dquA1 LEU 79 HB3 0.04 0.08 -0.16 -0.04 1.64 1.56 1dquA1 LEU 79 HG 0.09 -0.14 -0.14 -0.04 1.64 1.41 1dquA1 LEU 79 HD13 0.07 0.03 -0.12 -0.04 0.93 0.88 1dquA1 LEU 79 HD23 0.09 0.01 -0.08 -0.04 0.89 0.87 1dquA1 ASP 80 H -0.03 0.07 0.10 -0.55 8.40 7.99 1dquA1 ASP 80 HA -0.22 0.28 0.56 -0.75 4.63 4.51 1dquA1 ASP 80 HB2 0.02 0.23 0.00 -0.04 2.71 2.92 1dquA1 ASP 80 HB3 0.01 -0.11 -0.24 -0.04 2.70 2.31 1dquA1 PRO 81 HA -0.04 0.13 0.48 -0.51 4.44 4.50 1dquA1 PRO 81 HB2 0.07 0.00 0.09 -0.04 2.28 2.40 1dquA1 PRO 81 HB3 0.02 0.12 0.07 -0.04 2.02 2.19 1dquA1 PRO 81 HG2 0.19 0.08 0.07 -0.04 2.03 2.33 1dquA1 PRO 81 HG3 -0.23 0.23 -0.04 -0.04 2.03 1.95 1dquA1 PRO 81 HD2 -0.24 0.15 0.21 -0.04 3.68 3.77 1dquA1 PRO 81 HD3 -0.89 0.19 -0.07 -0.04 3.65 2.84 1dquA1 THR 82 H 0.07 0.16 -0.07 -0.55 8.28 7.89 1dquA1 THR 82 HA 0.23 0.13 0.32 -0.75 4.39 4.32 1dquA1 THR 82 HB 0.01 -0.05 -0.02 -0.04 4.32 4.23 1dquA1 THR 82 HG23 -0.15 0.02 -0.01 -0.04 1.22 1.03 1dquA1 MET 83 H 0.02 -0.02 -0.52 -0.55 8.47 7.40 1dquA1 MET 83 HA 0.04 0.06 0.41 -0.75 4.52 4.29 1dquA1 MET 83 HB2 0.03 -0.03 0.08 -0.04 2.15 2.19 1dquA1 MET 83 HB3 -0.00 -0.00 0.19 -0.04 2.03 2.18 1dquA1 MET 83 HG2 0.00 0.05 -0.10 -0.04 2.63 2.55 1dquA1 MET 83 HG3 0.09 0.06 0.03 -0.04 2.56 2.70 1dquA1 MET 83 HE3 0.46 0.04 -0.03 -0.04 2.10 2.52 1dquA1 VAL 84 H -0.00 0.61 0.15 -0.55 8.24 8.45 1dquA1 VAL 84 HA -0.00 -0.05 0.35 -0.75 4.13 3.68 1dquA1 VAL 84 HB -0.01 -0.03 0.12 -0.04 2.12 2.16 1dquA1 VAL 84 HG13 0.06 0.07 -0.21 -0.04 0.97 0.85 1dquA1 VAL 84 HG23 0.03 -0.00 0.04 -0.04 0.95 0.98 1dquA1 THR 85 H 0.07 0.17 -1.21 -0.55 8.28 6.77 1dquA1 THR 85 HA 0.18 0.11 0.54 -0.75 4.39 4.47 1dquA1 THR 85 HB 0.18 0.24 0.17 -0.04 4.32 4.86 1dquA1 THR 85 HG23 0.33 -0.06 -0.09 -0.04 1.22 1.36 1dquA1 GLN 86 H 0.08 0.29 0.20 -0.55 8.47 8.50 1dquA1 GLN 86 HA 0.06 0.10 0.61 -0.75 4.36 4.37 1dquA1 GLN 86 HB2 0.12 -0.02 0.11 -0.04 2.15 2.31 1dquA1 GLN 86 HB3 0.16 0.01 0.08 -0.04 2.02 2.23 1dquA1 GLN 86 HG2 0.03 0.11 0.13 -0.04 2.40 2.63 1dquA1 GLN 86 HG3 0.02 -0.03 0.04 -0.04 2.39 2.39 1dquA1 GLN 86 HE21 0.01 -0.12 0.07 -0.04 6.97 6.89 1dquA1 GLN 86 HE22 0.06 0.06 0.06 -0.04 7.69 7.83 1dquA1 MET 87 H 0.08 0.37 -0.08 -0.55 8.47 8.29 1dquA1 MET 87 HA 0.18 -0.04 0.34 -0.75 4.52 4.25 1dquA1 MET 87 HB2 0.01 0.17 0.00 -0.04 2.15 2.29 1dquA1 MET 87 HB3 -0.01 0.03 -0.03 -0.04 2.03 1.97 1dquA1 MET 87 HG2 0.01 -0.06 -0.00 -0.04 2.63 2.53 1dquA1 MET 87 HG3 -0.01 0.11 -0.06 -0.04 2.56 2.56 1dquA1 MET 87 HE3 -0.24 -0.03 -0.12 -0.04 2.10 1.67 1dquA1 ALA 88 H 0.00 0.27 -0.49 -0.55 8.40 7.63 1dquA1 ALA 88 HA -0.05 0.20 0.44 -0.75 4.34 4.17 1dquA1 ALA 88 HB3 -0.11 0.10 0.04 -0.04 1.41 1.40 1dquA1 LYS 89 H -0.25 0.35 -0.27 -0.55 8.42 7.69 1dquA1 LYS 89 HA -0.37 -0.04 0.39 -0.75 4.32 3.55 1dquA1 LYS 89 HB2 -1.50 0.08 0.13 -0.04 1.87 0.55 1dquA1 LYS 89 HB3 -1.03 -0.04 0.04 -0.04 1.79 0.72 1dquA1 LYS 89 HG2 -0.26 -0.06 0.09 -0.04 1.46 1.20 1dquA1 LYS 89 HG3 -0.24 0.04 0.13 -0.04 1.46 1.34 1dquA1 LYS 89 HD2 -0.06 0.02 0.23 -0.04 1.69 1.84 1dquA1 LYS 89 HD3 -0.16 -0.00 0.08 -0.04 1.68 1.56 1dquA1 LYS 89 HE2 -0.01 0.02 0.08 -0.04 2.99 3.05 1dquA1 LYS 89 HE3 0.04 -0.07 0.07 -0.04 2.99 2.99 1dquA1 TYR 90 H -0.22 0.16 -0.29 -0.55 8.29 7.39 1dquA1 TYR 90 HA -0.03 0.22 1.04 -0.75 4.56 5.04 1dquA1 TYR 90 HB2 -0.01 -0.06 0.05 -0.04 3.06 3.00 1dquA1 TYR 90 HB3 -0.02 -0.04 0.03 -0.04 2.98 2.92 1dquA1 TYR 90 HD2 0.00 0.03 -0.05 -0.04 7.15 7.09 1dquA1 TYR 90 HE2 0.00 -0.03 -0.03 -0.04 6.85 6.76 1dquA1 LEU 91 H 0.07 0.60 0.29 -0.55 8.37 8.78 1dquA1 LEU 91 HA -0.10 0.10 0.81 -0.75 4.35 4.40 1dquA1 LEU 91 HB2 0.01 0.04 0.14 -0.04 1.64 1.79 1dquA1 LEU 91 HB3 -0.04 0.02 0.20 -0.04 1.64 1.77 1dquA1 LEU 91 HG -0.05 -0.07 -0.02 -0.04 1.64 1.46 1dquA1 LEU 91 HD13 -0.13 -0.05 -0.24 -0.04 0.93 0.48 1dquA1 LEU 91 HD23 0.17 -0.02 0.05 -0.04 0.89 1.05 1dquA1 ASP 92 H -0.05 0.08 0.21 -0.55 8.40 8.08 1dquA1 ASP 92 HA 0.00 0.36 1.07 -0.75 4.63 5.30 1dquA1 ASP 92 HB2 0.02 0.01 0.18 -0.04 2.71 2.87 1dquA1 ASP 92 HB3 -0.01 0.06 -0.00 -0.04 2.70 2.71 1dquA1 THR 93 H 0.07 0.19 -0.01 -0.55 8.28 7.99 1dquA1 THR 93 HA 0.07 0.30 0.57 -0.75 4.39 4.57 1dquA1 THR 93 HB 0.21 -0.04 -0.03 -0.04 4.32 4.42 1dquA1 THR 93 HG23 0.03 0.00 -0.22 -0.04 1.22 0.99 1dquA1 VAL 94 H 0.11 0.60 0.27 -0.55 8.24 8.67 1dquA1 VAL 94 HA 0.07 0.06 0.88 -0.75 4.13 4.39 1dquA1 VAL 94 HB 0.06 -0.07 0.02 -0.04 2.12 2.09 1dquA1 VAL 94 HG13 -0.00 -0.02 0.05 -0.04 0.97 0.96 1dquA1 VAL 94 HG23 0.06 0.10 -0.32 -0.04 0.95 0.75 1dquA1 TYR 95 H 0.15 0.27 0.26 -0.55 8.29 8.42 1dquA1 TYR 95 HA 0.14 0.32 1.07 -0.75 4.56 5.33 1dquA1 TYR 95 HB2 0.31 0.06 -0.19 -0.04 3.06 3.20 1dquA1 TYR 95 HB3 0.04 -0.07 -0.24 -0.04 2.98 2.67 1dquA1 TYR 95 HD2 0.14 0.02 -0.23 -0.04 7.15 7.05 1dquA1 TYR 95 HE2 0.24 -0.07 -0.24 -0.04 6.85 6.74 1dquA1 VAL 96 H -0.61 0.78 0.35 -0.55 8.24 8.21 1dquA1 VAL 96 HA -0.22 0.14 0.99 -0.75 4.13 4.29 1dquA1 VAL 96 HB -0.14 -0.04 0.15 -0.04 2.12 2.05 1dquA1 VAL 96 HG13 -0.05 0.01 -0.11 -0.04 0.97 0.78 1dquA1 VAL 96 HG23 -0.04 0.04 -0.25 -0.04 0.95 0.66 1dquA1 SER 97 H -0.15 0.21 0.14 -0.55 8.46 8.12 1dquA1 SER 97 HA -0.04 0.14 0.82 -0.75 4.49 4.66 1dquA1 SER 97 HB2 0.38 0.08 0.03 -0.04 3.95 4.39 1dquA1 SER 97 HB3 0.13 0.13 0.15 -0.04 3.93 4.30 1dquA1 GLY 98 H 0.26 0.18 0.18 -0.55 8.43 8.50 1dquA1 GLY 98 HA2 0.18 0.17 0.37 -0.51 4.01 4.22 1dquA1 GLY 98 HA3 0.29 0.08 0.25 -0.51 4.01 4.12 1dquA1 TRP 99 H 0.43 0.00 -0.21 -0.55 7.97 7.64 1dquA1 TRP 99 HA 0.14 0.15 0.45 -0.75 4.62 4.61 1dquA1 TRP 99 HB2 0.16 -0.00 0.04 -0.04 3.23 3.39 1dquA1 TRP 99 HB3 0.14 -0.07 0.01 -0.04 3.23 3.27 1dquA1 TRP 99 HD1 0.10 0.01 0.01 -0.04 7.22 7.30 1dquA1 TRP 99 HE1 0.08 0.06 0.01 -0.04 10.20 10.31 1dquA1 TRP 99 HE3 0.06 -0.04 -0.68 -0.04 7.59 6.88 1dquA1 TRP 99 HZ2 0.06 0.05 -0.01 -0.04 7.44 7.50 1dquA1 TRP 99 HZ3 0.01 0.02 -0.05 -0.04 7.13 7.07 1dquA1 TRP 99 HH2 0.03 0.07 -0.02 -0.04 7.19 7.22 1dquA1 GLN 100 H 0.43 -0.01 -0.21 -0.55 8.47 8.14 1dquA1 GLN 100 HA 0.53 0.13 0.40 -0.75 4.36 4.66 1dquA1 GLN 100 HB2 0.20 -0.04 0.13 -0.04 2.15 2.40 1dquA1 GLN 100 HB3 0.17 0.12 -0.02 -0.04 2.02 2.25 1dquA1 GLN 100 HG2 0.27 0.07 0.03 -0.04 2.40 2.72 1dquA1 GLN 100 HG3 0.30 -0.06 0.01 -0.04 2.39 2.59 1dquA1 GLN 100 HE21 0.11 0.18 -0.25 -0.04 6.97 6.97 1dquA1 GLN 100 HE22 0.11 0.06 -0.09 -0.04 7.69 7.73 1dquA1 SER 101 H 0.10 0.50 -0.06 -0.55 8.46 8.46 1dquA1 SER 101 HA -0.01 0.02 0.20 -0.75 4.49 3.95 1dquA1 SER 101 HB2 -0.14 0.01 -0.15 -0.04 3.95 3.62 1dquA1 SER 101 HB3 -0.13 0.09 -0.03 -0.04 3.93 3.82 1dquA1 SER 102 H 0.06 0.18 -1.03 -0.55 8.46 7.13 1dquA1 SER 102 HA 0.13 -0.00 0.56 -0.75 4.49 4.43 1dquA1 SER 102 HB2 0.17 0.14 0.17 -0.04 3.95 4.38 1dquA1 SER 102 HB3 -0.24 0.07 0.06 -0.04 3.93 3.79 1dquA1 SER 103 H -0.09 0.49 -0.02 -0.55 8.46 8.29 1dquA1 SER 103 HA -0.11 0.13 0.86 -0.75 4.49 4.62 1dquA1 SER 103 HB2 -0.42 0.04 0.17 -0.04 3.95 3.69 1dquA1 SER 103 HB3 -0.01 -0.06 0.11 -0.04 3.93 3.93 1dquA1 THR 104 H -0.01 0.00 -0.21 -0.55 8.28 7.52 1dquA1 THR 104 HA 0.02 0.22 0.79 -0.75 4.39 4.67 1dquA1 THR 104 HB 0.05 0.01 0.09 -0.04 4.32 4.43 1dquA1 THR 104 HG23 0.08 -0.01 -0.30 -0.04 1.22 0.94 1dquA1 ALA 105 H -0.04 0.25 0.00 -0.55 8.40 8.06 1dquA1 ALA 105 HA -0.02 0.24 0.71 -0.75 4.34 4.51 1dquA1 ALA 105 HB3 -0.02 -0.00 0.01 -0.04 1.41 1.36 1dquA1 SER 106 H -0.05 0.16 -0.05 -0.55 8.46 7.97 1dquA1 SER 106 HA -0.16 0.06 0.56 -0.75 4.49 4.19 1dquA1 SER 106 HB2 -0.01 -0.30 0.06 -0.04 3.95 3.66 1dquA1 SER 106 HB3 0.01 0.07 0.11 -0.04 3.93 4.08 1dquA1 SER 107 H -0.11 0.16 0.25 -0.55 8.46 8.21 1dquA1 SER 107 HA -0.06 0.13 0.24 -0.75 4.49 4.04 1dquA1 SER 107 HB2 -0.05 0.05 0.07 -0.04 3.95 3.98 1dquA1 SER 107 HB3 -0.07 0.04 0.07 -0.04 3.93 3.93 1dquA1 THR 108 H -0.02 -0.10 -0.74 -0.55 8.28 6.88 1dquA1 THR 108 HA -0.01 0.24 0.94 -0.75 4.39 4.81 1dquA1 THR 108 HB -0.00 0.04 0.15 -0.04 4.32 4.47 1dquA1 THR 108 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 1dquA1 ASP 109 H -0.02 1.15 0.09 -0.55 8.40 9.08 1dquA1 ASP 109 HA -0.01 -0.02 0.26 -0.75 4.63 4.10 1dquA1 ASP 109 HB2 -0.01 0.24 -0.29 -0.04 2.71 2.61 1dquA1 ASP 109 HB3 -0.01 -0.05 0.18 -0.04 2.70 2.78 1dquA1 GLU 110 H 0.00 -0.02 -0.38 -0.55 8.60 7.65 1dquA1 GLU 110 HA 0.00 0.20 0.80 -0.75 4.29 4.54 1dquA1 GLU 110 HB2 0.00 0.04 -0.02 -0.04 2.09 2.08 1dquA1 GLU 110 HB3 0.01 -0.11 0.04 -0.04 1.99 1.88 1dquA1 GLU 110 HG2 0.01 -0.07 -0.03 -0.04 2.34 2.21 1dquA1 GLU 110 HG3 0.01 0.07 -0.27 -0.04 2.34 2.11 1dquA1 PRO 111 HA -0.01 0.17 0.60 -0.51 4.44 4.70 1dquA1 PRO 111 HB2 -0.03 0.00 0.01 -0.04 2.28 2.22 1dquA1 PRO 111 HB3 -0.02 0.04 0.03 -0.04 2.02 2.03 1dquA1 PRO 111 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.02 1dquA1 PRO 111 HG3 -0.00 0.05 0.04 -0.04 2.03 2.07 1dquA1 PRO 111 HD2 -0.00 0.07 0.25 -0.04 3.68 3.96 1dquA1 PRO 111 HD3 -0.00 0.35 0.07 -0.04 3.65 4.03 1dquA1 SER 112 H -0.06 0.42 0.21 -0.55 8.46 8.47 1dquA1 SER 112 HA -0.05 0.07 0.47 -0.75 4.49 4.22 1dquA1 SER 112 HB2 -0.04 -0.04 0.13 -0.04 3.95 3.96 1dquA1 SER 112 HB3 -0.01 0.09 -0.44 -0.04 3.93 3.53 1dquA1 PRO 113 HA -0.29 0.07 0.49 -0.51 4.44 4.20 1dquA1 PRO 113 HB2 -0.05 0.02 0.01 -0.04 2.28 2.21 1dquA1 PRO 113 HB3 -0.05 0.05 0.08 -0.04 2.02 2.05 1dquA1 PRO 113 HG2 -0.05 0.00 -0.12 -0.04 2.03 1.81 1dquA1 PRO 113 HG3 -0.03 0.07 0.02 -0.04 2.03 2.04 1dquA1 PRO 113 HD2 -0.06 0.10 0.16 -0.04 3.68 3.84 1dquA1 PRO 113 HD3 -0.05 0.16 0.17 -0.04 3.65 3.89 1dquA1 ASP 114 H -0.34 0.09 0.11 -0.55 8.40 7.72 1dquA1 ASP 114 HA -0.18 0.09 0.37 -0.75 4.63 4.16 1dquA1 ASP 114 HB2 -0.34 -0.00 0.16 -0.04 2.71 2.48 1dquA1 ASP 114 HB3 0.08 0.03 0.18 -0.04 2.70 2.95 1dquA1 LEU 115 H -0.11 0.52 0.39 -0.55 8.37 8.62 1dquA1 LEU 115 HA -0.09 0.03 0.64 -0.75 4.35 4.17 1dquA1 LEU 115 HB2 -0.10 0.11 0.02 -0.04 1.64 1.63 1dquA1 LEU 115 HB3 -0.11 -0.06 -0.04 -0.04 1.64 1.39 1dquA1 LEU 115 HG -0.05 -0.05 -0.08 -0.04 1.64 1.42 1dquA1 LEU 115 HD13 -0.04 -0.05 -0.43 -0.04 0.93 0.37 1dquA1 LEU 115 HD23 -0.05 0.04 -0.13 -0.04 0.89 0.71 1dquA1 ALA 116 H -0.21 0.12 0.03 -0.55 8.40 7.80 1dquA1 ALA 116 HA -0.96 0.21 0.81 -0.75 4.34 3.64 1dquA1 ALA 116 HB3 -0.41 -0.00 0.15 -0.04 1.41 1.11 1dquA1 ASP 117 H -0.30 0.38 -0.59 -0.55 8.40 7.35 1dquA1 ASP 117 HA -0.08 0.16 0.70 -0.75 4.63 4.66 1dquA1 ASP 117 HB2 -0.03 0.05 0.11 -0.04 2.71 2.79 1dquA1 ASP 117 HB3 -0.07 -0.04 -0.01 -0.04 2.70 2.54 1dquA1 TYR 118 H -0.52 -0.04 -0.22 -0.55 8.29 6.95 1dquA1 TYR 118 HA 0.00 0.21 0.70 -0.75 4.56 4.73 1dquA1 TYR 118 HB2 -0.01 -0.05 0.11 -0.04 3.06 3.07 1dquA1 TYR 118 HB3 -0.01 0.10 0.06 -0.04 2.98 3.10 1dquA1 TYR 118 HD2 -0.00 0.10 -0.25 -0.04 7.15 6.96 1dquA1 TYR 118 HE2 0.07 0.05 -0.08 -0.04 6.85 6.84 1dquA1 PRO 119 HA 0.06 0.14 0.55 -0.51 4.44 4.68 1dquA1 PRO 119 HB2 -0.01 -0.08 0.06 -0.04 2.28 2.20 1dquA1 PRO 119 HB3 0.00 0.07 0.10 -0.04 2.02 2.15 1dquA1 PRO 119 HG2 0.01 0.06 0.02 -0.04 2.03 2.08 1dquA1 PRO 119 HG3 0.03 0.14 0.03 -0.04 2.03 2.19 1dquA1 PRO 119 HD2 0.06 -0.06 0.20 -0.04 3.68 3.84 1dquA1 PRO 119 HD3 0.09 0.26 0.20 -0.04 3.65 4.17 1dquA1 MET 120 H -0.04 0.20 0.17 -0.55 8.47 8.26 1dquA1 MET 120 HA -0.58 0.07 0.36 -0.75 4.52 3.62 1dquA1 MET 120 HB2 -0.08 -0.05 0.13 -0.04 2.15 2.11 1dquA1 MET 120 HB3 -0.14 0.05 -0.14 -0.04 2.03 1.75 1dquA1 MET 120 HG2 -0.08 -0.00 0.10 -0.04 2.63 2.61 1dquA1 MET 120 HG3 -0.00 0.03 0.13 -0.04 2.56 2.67 1dquA1 MET 120 HE3 -0.07 -0.02 -0.07 -0.04 2.10 1.89 1dquA1 ASN 121 H -0.12 0.09 -0.22 -0.55 8.53 7.73 1dquA1 ASN 121 HA -0.23 0.10 0.48 -0.75 4.76 4.35 1dquA1 ASN 121 HB2 -0.12 0.03 0.01 -0.04 2.88 2.76 1dquA1 ASN 121 HB3 -0.11 0.04 0.04 -0.04 2.79 2.72 1dquA1 ASN 121 HD21 -0.05 0.03 -0.05 -0.04 7.03 6.92 1dquA1 ASN 121 HD22 -0.06 0.05 -0.04 -0.04 7.74 7.65 1dquA1 THR 122 H -0.15 0.55 -0.25 -0.55 8.28 7.88 1dquA1 THR 122 HA -0.17 -0.01 0.40 -0.75 4.39 3.86 1dquA1 THR 122 HB -0.39 0.17 0.03 -0.04 4.32 4.09 1dquA1 THR 122 HG23 -0.66 0.05 -0.30 -0.04 1.22 0.27 1dquA1 VAL 123 H -0.20 0.21 -0.21 -0.55 8.24 7.49 1dquA1 VAL 123 HA -0.10 0.09 0.66 -0.75 4.13 4.02 1dquA1 VAL 123 HB 0.09 0.15 0.01 -0.04 2.12 2.33 1dquA1 VAL 123 HG13 0.09 -0.03 -0.10 -0.04 0.97 0.90 1dquA1 VAL 123 HG23 0.01 -0.01 -0.08 -0.04 0.95 0.82 1dquA1 PRO 124 HA -0.50 0.06 0.34 -0.51 4.44 3.82 1dquA1 PRO 124 HB2 -0.29 0.06 0.03 -0.04 2.28 2.04 1dquA1 PRO 124 HB3 -0.46 0.03 -0.16 -0.04 2.02 1.39 1dquA1 PRO 124 HG2 -0.44 -0.02 0.06 -0.04 2.03 1.59 1dquA1 PRO 124 HG3 -1.30 0.08 0.03 -0.04 2.03 0.80 1dquA1 PRO 124 HD2 -0.32 -0.05 -0.30 -0.04 3.68 2.97 1dquA1 PRO 124 HD3 -0.50 0.10 0.11 -0.04 3.65 3.32 1dquA1 ASN 125 H -0.17 0.73 -0.35 -0.55 8.53 8.19 1dquA1 ASN 125 HA -0.04 -0.01 0.39 -0.75 4.76 4.35 1dquA1 ASN 125 HB2 -0.10 0.25 0.07 -0.04 2.88 3.06 1dquA1 ASN 125 HB3 -0.06 -0.02 -0.01 -0.04 2.79 2.66 1dquA1 ASN 125 HD21 -0.07 -0.03 -0.05 -0.04 7.03 6.84 1dquA1 ASN 125 HD22 -0.08 -0.00 -0.08 -0.04 7.74 7.54 1dquA1 LYS 126 H -0.06 0.28 -0.22 -0.55 8.42 7.87 1dquA1 LYS 126 HA 0.09 0.00 0.41 -0.75 4.32 4.07 1dquA1 LYS 126 HB2 -0.03 0.05 0.18 -0.04 1.87 2.04 1dquA1 LYS 126 HB3 -0.00 0.06 0.10 -0.04 1.79 1.90 1dquA1 LYS 126 HG2 0.01 -0.06 0.02 -0.04 1.46 1.39 1dquA1 LYS 126 HG3 -0.00 -0.05 -0.07 -0.04 1.46 1.31 1dquA1 LYS 126 HD2 0.01 -0.08 0.02 -0.04 1.69 1.60 1dquA1 LYS 126 HD3 0.14 0.00 0.22 -0.04 1.68 2.00 1dquA1 LYS 126 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.94 1dquA1 LYS 126 HE3 -0.04 -0.04 -0.12 -0.04 2.99 2.74 1dquA1 VAL 127 H 0.01 0.48 -0.34 -0.55 8.24 7.84 1dquA1 VAL 127 HA 0.07 -0.06 0.33 -0.75 4.13 3.71 1dquA1 VAL 127 HB 0.03 0.18 0.07 -0.04 2.12 2.36 1dquA1 VAL 127 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 1dquA1 VAL 127 HG23 0.15 0.04 -0.04 -0.04 0.95 1.07 1dquA1 ASN 128 H 0.06 0.42 -0.03 -0.55 8.53 8.42 1dquA1 ASN 128 HA 0.29 0.10 0.46 -0.75 4.76 4.85 1dquA1 ASN 128 HB2 0.07 0.01 0.12 -0.04 2.88 3.04 1dquA1 ASN 128 HB3 0.08 0.03 0.09 -0.04 2.79 2.94 1dquA1 ASN 128 HD21 0.08 -0.01 -0.04 -0.04 7.03 7.03 1dquA1 ASN 128 HD22 0.06 0.01 -0.10 -0.04 7.74 7.67 1dquA1 HIS 129 H 0.16 0.64 -0.18 -0.55 8.41 8.49 1dquA1 HIS 129 HA 0.03 -0.05 0.30 -0.75 4.63 4.15 1dquA1 HIS 129 HB2 0.01 0.09 0.16 -0.04 3.26 3.48 1dquA1 HIS 129 HB3 0.02 0.22 0.17 -0.04 3.20 3.57 1dquA1 HIS 129 HD2 0.01 -0.01 0.10 -0.04 6.97 7.02 1dquA1 HIS 129 HE1 0.01 -0.01 0.05 -0.04 7.75 7.75 1dquA1 LEU 130 H 0.12 0.45 -0.21 -0.55 8.37 8.18 1dquA1 LEU 130 HA 0.01 0.00 0.62 -0.75 4.35 4.23 1dquA1 LEU 130 HB2 0.09 0.10 0.01 -0.04 1.64 1.79 1dquA1 LEU 130 HB3 0.04 -0.05 -0.00 -0.04 1.64 1.59 1dquA1 LEU 130 HG -0.04 0.24 -0.03 -0.04 1.64 1.76 1dquA1 LEU 130 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.74 1dquA1 LEU 130 HD23 -0.21 -0.02 -0.38 -0.04 0.89 0.24 1dquA1 TRP 131 H 0.34 0.72 0.03 -0.55 7.97 8.51 1dquA1 TRP 131 HA 0.04 0.00 0.42 -0.75 4.62 4.32 1dquA1 TRP 131 HB2 0.04 0.11 0.15 -0.04 3.23 3.48 1dquA1 TRP 131 HB3 0.04 0.07 0.26 -0.04 3.23 3.56 1dquA1 TRP 131 HD1 0.03 -0.02 -0.15 -0.04 7.22 7.04 1dquA1 TRP 131 HE1 0.04 0.01 -0.12 -0.04 10.20 10.08 1dquA1 TRP 131 HE3 0.04 0.01 0.06 -0.04 7.59 7.66 1dquA1 TRP 131 HZ2 0.03 -0.03 -0.13 -0.04 7.44 7.27 1dquA1 TRP 131 HZ3 0.03 0.01 -0.06 -0.04 7.13 7.08 1dquA1 TRP 131 HH2 0.03 0.05 -0.09 -0.04 7.19 7.14 1dquA1 MET 132 H 0.16 0.68 -0.07 -0.55 8.47 8.69 1dquA1 MET 132 HA -0.35 0.02 0.39 -0.75 4.52 3.82 1dquA1 MET 132 HB2 0.04 0.15 0.06 -0.04 2.15 2.36 1dquA1 MET 132 HB3 -0.06 -0.04 -0.05 -0.04 2.03 1.84 1dquA1 MET 132 HG2 0.10 0.06 0.01 -0.04 2.63 2.76 1dquA1 MET 132 HG3 0.01 -0.03 -0.03 -0.04 2.56 2.46 1dquA1 MET 132 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.02 1dquA1 ALA 133 H 0.03 0.34 -0.21 -0.55 8.40 8.02 1dquA1 ALA 133 HA 0.01 -0.00 0.45 -0.75 4.34 4.04 1dquA1 ALA 133 HB3 0.05 0.03 0.10 -0.04 1.41 1.54 1dquA1 GLN 134 H 0.01 0.45 -0.39 -0.55 8.47 8.00 1dquA1 GLN 134 HA 0.08 0.03 0.44 -0.75 4.36 4.15 1dquA1 GLN 134 HB2 0.07 0.08 0.19 -0.04 2.15 2.46 1dquA1 GLN 134 HB3 0.13 -0.01 -0.10 -0.04 2.02 2.01 1dquA1 GLN 134 HG2 0.13 -0.08 -0.00 -0.04 2.40 2.41 1dquA1 GLN 134 HG3 0.17 0.31 -0.05 -0.04 2.39 2.79 1dquA1 GLN 134 HE21 0.12 0.07 0.05 -0.04 6.97 7.17 1dquA1 GLN 134 HE22 0.12 -0.02 0.05 -0.04 7.69 7.81 1dquA1 LEU 135 H -0.38 0.59 0.01 -0.55 8.37 8.05 1dquA1 LEU 135 HA -0.23 -0.02 0.21 -0.75 4.35 3.56 1dquA1 LEU 135 HB2 -0.37 0.09 0.08 -0.04 1.64 1.40 1dquA1 LEU 135 HB3 -0.33 -0.06 0.06 -0.04 1.64 1.27 1dquA1 LEU 135 HG -1.02 0.04 0.12 -0.04 1.64 0.75 1dquA1 LEU 135 HD13 -1.45 -0.03 -0.05 -0.04 0.93 -0.64 1dquA1 LEU 135 HD23 -0.79 -0.02 -0.02 -0.04 0.89 0.02 1dquA1 PHE 136 H -0.05 0.46 -0.38 -0.55 8.34 7.82 1dquA1 PHE 136 HA -0.34 0.00 0.53 -0.75 4.62 4.06 1dquA1 PHE 136 HB2 -0.25 0.01 0.08 -0.04 3.15 2.95 1dquA1 PHE 136 HB3 -0.26 0.03 0.19 -0.04 3.06 2.98 1dquA1 PHE 136 HD2 -0.81 0.03 -0.12 -0.04 7.28 6.34 1dquA1 PHE 136 HE2 -0.66 0.04 -0.01 -0.04 7.38 6.71 1dquA1 PHE 136 HZ -0.34 0.14 0.19 -0.04 7.32 7.27 1dquA1 HIS 137 H -0.03 0.83 0.06 -0.55 8.41 8.72 1dquA1 HIS 137 HA -0.62 0.02 0.69 -0.75 4.63 3.96 1dquA1 HIS 137 HB2 -0.66 0.17 0.19 -0.04 3.26 2.92 1dquA1 HIS 137 HB3 -1.38 -0.07 0.17 -0.04 3.20 1.88 1dquA1 HIS 137 HD2 -0.08 0.27 0.12 -0.04 6.97 7.23 1dquA1 HIS 137 HE1 -1.90 0.08 0.01 -0.04 7.75 5.88 1dquA1 ASP 138 H -0.29 0.35 -0.68 -0.55 8.40 7.24 1dquA1 ASP 138 HA -0.00 0.08 0.60 -0.75 4.63 4.55 1dquA1 ASP 138 HB2 0.02 -0.05 -0.05 -0.04 2.71 2.59 1dquA1 ASP 138 HB3 -0.14 0.22 0.06 -0.04 2.70 2.80 1dquA1 ARG 139 H -0.45 0.36 -0.06 -0.55 8.46 7.76 1dquA1 ARG 139 HA -0.25 0.07 0.53 -0.75 4.34 3.94 1dquA1 ARG 139 HB2 -0.73 0.15 0.28 -0.04 1.90 1.56 1dquA1 ARG 139 HB3 -0.79 -0.05 -0.02 -0.04 1.80 0.90 1dquA1 ARG 139 HG2 -0.18 -0.03 0.03 -0.04 1.67 1.45 1dquA1 ARG 139 HG3 -0.26 0.18 0.07 -0.04 1.67 1.62 1dquA1 ARG 139 HD2 -0.25 -0.02 0.00 -0.04 3.22 2.91 1dquA1 ARG 139 HD3 -0.08 -0.03 -0.01 -0.04 3.22 3.06 1dquA1 LYS 140 H -0.83 0.50 0.04 -0.55 8.42 7.57 1dquA1 LYS 140 HA -0.64 -0.02 0.38 -0.75 4.32 3.29 1dquA1 LYS 140 HB2 -0.88 0.02 0.13 -0.04 1.87 1.10 1dquA1 LYS 140 HB3 -0.70 0.07 0.18 -0.04 1.79 1.30 1dquA1 LYS 140 HG2 -0.21 -0.05 -0.37 -0.04 1.46 0.79 1dquA1 LYS 140 HG3 -0.27 -0.05 -0.02 -0.04 1.46 1.07 1dquA1 LYS 140 HD2 -0.25 0.07 0.03 -0.04 1.69 1.51 1dquA1 LYS 140 HD3 -0.11 -0.06 -0.06 -0.04 1.68 1.41 1dquA1 LYS 140 HE2 -0.54 -0.01 -0.05 -0.04 2.99 2.35 1dquA1 LYS 140 HE3 -0.26 -0.05 0.08 -0.04 2.99 2.72 1dquA1 GLN 141 H -0.27 0.34 -0.31 -0.55 8.47 7.69 1dquA1 GLN 141 HA -0.04 -0.01 0.39 -0.75 4.36 3.95 1dquA1 GLN 141 HB2 0.09 -0.03 0.09 -0.04 2.15 2.26 1dquA1 GLN 141 HB3 0.03 0.14 0.14 -0.04 2.02 2.28 1dquA1 GLN 141 HG2 0.06 0.05 -0.16 -0.04 2.40 2.30 1dquA1 GLN 141 HG3 0.03 -0.06 -0.18 -0.04 2.39 2.14 1dquA1 GLN 141 HE21 0.04 -0.36 -0.05 -0.04 6.97 6.57 1dquA1 GLN 141 HE22 0.32 0.16 -0.02 -0.04 7.69 8.10 1dquA1 ARG 142 H -0.10 0.50 -0.27 -0.55 8.46 8.03 1dquA1 ARG 142 HA -0.02 0.02 0.35 -0.75 4.34 3.93 1dquA1 ARG 142 HB2 -0.03 -0.03 0.11 -0.04 1.90 1.92 1dquA1 ARG 142 HB3 -0.07 0.23 0.23 -0.04 1.80 2.14 1dquA1 ARG 142 HG2 -0.03 -0.02 -0.08 -0.04 1.67 1.49 1dquA1 ARG 142 HG3 -0.02 -0.03 -0.27 -0.04 1.67 1.31 1dquA1 ARG 142 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.16 1dquA1 ARG 142 HD3 -0.01 0.02 0.02 -0.04 3.22 3.20 1dquA1 GLU 143 H -0.08 0.49 -0.48 -0.55 8.60 7.98 1dquA1 GLU 143 HA 0.03 0.01 0.43 -0.75 4.29 4.01 1dquA1 GLU 143 HB2 0.14 0.18 0.14 -0.04 2.09 2.51 1dquA1 GLU 143 HB3 0.07 0.00 0.21 -0.04 1.99 2.22 1dquA1 GLU 143 HG2 0.06 -0.02 -0.01 -0.04 2.34 2.33 1dquA1 GLU 143 HG3 0.27 -0.03 -0.02 -0.04 2.34 2.52 1dquA1 GLU 144 H -0.01 0.52 0.04 -0.55 8.60 8.60 1dquA1 GLU 144 HA 0.01 -0.03 0.31 -0.75 4.29 3.82 1dquA1 GLU 144 HB2 0.00 -0.13 0.09 -0.04 2.09 2.01 1dquA1 GLU 144 HB3 -0.02 0.17 0.23 -0.04 1.99 2.33 1dquA1 GLU 144 HG2 0.00 0.09 0.06 -0.04 2.34 2.45 1dquA1 GLU 144 HG3 0.01 0.06 -0.49 -0.04 2.34 1.87 1dquA1 ARG 145 H -0.00 0.63 -0.19 -0.55 8.46 8.34 1dquA1 ARG 145 HA 0.00 -0.03 0.30 -0.75 4.34 3.87 1dquA1 ARG 145 HB2 -0.00 0.01 0.05 -0.04 1.90 1.91 1dquA1 ARG 145 HB3 0.00 -0.07 -0.06 -0.04 1.80 1.64 1dquA1 ARG 145 HG2 0.00 -0.08 -0.02 -0.04 1.67 1.53 1dquA1 ARG 145 HG3 0.00 0.20 -0.06 -0.04 1.67 1.77 1dquA1 ARG 145 HD2 0.01 -0.05 -0.05 -0.04 3.22 3.09 1dquA1 ARG 145 HD3 0.00 -0.09 -0.07 -0.04 3.22 3.03 1dquA1 MET 146 H -0.00 0.47 -0.17 -0.55 8.47 8.22 1dquA1 MET 146 HA 0.00 -0.06 0.42 -0.75 4.52 4.14 1dquA1 MET 146 HB2 0.00 0.29 0.27 -0.04 2.15 2.67 1dquA1 MET 146 HB3 -0.00 -0.10 0.02 -0.04 2.03 1.90 1dquA1 MET 146 HG2 -0.00 0.02 0.08 -0.04 2.63 2.69 1dquA1 MET 146 HG3 -0.00 -0.09 0.07 -0.04 2.56 2.49 1dquA1 MET 146 HE3 0.00 -0.02 0.02 -0.04 2.10 2.06 1dquA1 THR 147 H 0.00 0.59 -0.45 -0.55 8.28 7.88 1dquA1 THR 147 HA -0.00 0.03 0.73 -0.75 4.39 4.40 1dquA1 THR 147 HB -0.00 -0.11 0.17 -0.04 4.32 4.34 1dquA1 THR 147 HG23 -0.01 -0.03 -0.06 -0.04 1.22 1.08 1dquA1 THR 148 H 0.01 0.44 -0.41 -0.55 8.28 7.77 1dquA1 THR 148 HA 0.01 0.01 0.53 -0.75 4.39 4.18 1dquA1 THR 148 HB 0.01 0.49 0.02 -0.04 4.32 4.80 1dquA1 THR 148 HG23 0.02 -0.07 -0.30 -0.04 1.22 0.83 1dquA1 PRO 149 HA 0.01 0.05 0.50 -0.51 4.44 4.50 1dquA1 PRO 149 HB2 0.02 -0.09 0.04 -0.04 2.28 2.21 1dquA1 PRO 149 HB3 0.01 0.08 0.11 -0.04 2.02 2.18 1dquA1 PRO 149 HG2 0.04 -0.05 0.09 -0.04 2.03 2.06 1dquA1 PRO 149 HG3 0.02 0.08 0.06 -0.04 2.03 2.15 1dquA1 PRO 149 HD2 0.02 0.18 0.16 -0.04 3.68 4.00 1dquA1 PRO 149 HD3 0.01 0.15 0.13 -0.04 3.65 3.91 1dquA1 LYS 150 H 0.01 0.22 0.27 -0.55 8.42 8.36 1dquA1 LYS 150 HA 0.03 0.13 0.39 -0.75 4.32 4.11 1dquA1 LYS 150 HB2 0.01 0.09 0.18 -0.04 1.87 2.11 1dquA1 LYS 150 HB3 0.01 -0.05 0.19 -0.04 1.79 1.89 1dquA1 LYS 150 HG2 0.01 -0.01 -0.31 -0.04 1.46 1.11 1dquA1 LYS 150 HG3 0.02 0.01 -0.02 -0.04 1.46 1.43 1dquA1 LYS 150 HD2 0.00 0.01 -0.02 -0.04 1.69 1.65 1dquA1 LYS 150 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 1dquA1 LYS 150 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 1dquA1 LYS 150 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.91 1dquA1 ASP 151 H 0.02 0.02 -0.48 -0.55 8.40 7.40 1dquA1 ASP 151 HA -0.00 0.08 0.42 -0.75 4.63 4.37 1dquA1 ASP 151 HB2 0.01 -0.06 0.03 -0.04 2.71 2.65 1dquA1 ASP 151 HB3 -0.00 0.04 0.01 -0.04 2.70 2.70 1dquA1 GLN 152 H 0.07 1.29 -0.23 -0.55 8.47 9.05 1dquA1 GLN 152 HA 0.31 0.16 0.87 -0.75 4.36 4.95 1dquA1 GLN 152 HB2 0.06 0.01 0.04 -0.04 2.15 2.21 1dquA1 GLN 152 HB3 0.07 -0.01 0.07 -0.04 2.02 2.10 1dquA1 GLN 152 HG2 0.08 -0.02 0.01 -0.04 2.40 2.43 1dquA1 GLN 152 HG3 0.11 0.13 -0.10 -0.04 2.39 2.49 1dquA1 GLN 152 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.91 1dquA1 GLN 152 HE22 0.03 0.01 -0.01 -0.04 7.69 7.69 1dquA1 ARG 153 H 0.09 0.31 -0.05 -0.55 8.46 8.25 1dquA1 ARG 153 HA 0.02 0.08 0.41 -0.75 4.34 4.09 1dquA1 ARG 153 HB2 0.05 0.03 0.12 -0.04 1.90 2.06 1dquA1 ARG 153 HB3 0.03 0.04 -0.14 -0.04 1.80 1.69 1dquA1 ARG 153 HG2 0.01 -0.03 -0.04 -0.04 1.67 1.57 1dquA1 ARG 153 HG3 0.02 0.09 -0.09 -0.04 1.67 1.64 1dquA1 ARG 153 HD2 0.02 -0.08 -0.01 -0.04 3.22 3.12 1dquA1 ARG 153 HD3 0.01 -0.04 -0.10 -0.04 3.22 3.05 1dquA1 HIS 154 H 0.20 0.16 -0.14 -0.55 8.41 8.09 1dquA1 HIS 154 HA 0.00 0.04 0.26 -0.75 4.63 4.18 1dquA1 HIS 154 HB2 0.00 -0.01 0.04 -0.04 3.26 3.26 1dquA1 HIS 154 HB3 0.00 0.01 0.02 -0.04 3.20 3.19 1dquA1 HIS 154 HD2 0.01 -0.03 -0.14 -0.04 6.97 6.77 1dquA1 HIS 154 HE1 0.01 -0.03 -0.00 -0.04 7.75 7.68 1dquA1 LYS 155 H -0.34 0.11 -1.27 -0.55 8.42 6.36 1dquA1 LYS 155 HA -0.41 0.13 0.89 -0.75 4.32 4.18 1dquA1 LYS 155 HB2 -0.52 -0.09 -0.01 -0.04 1.87 1.21 1dquA1 LYS 155 HB3 -0.26 0.17 0.07 -0.04 1.79 1.73 1dquA1 LYS 155 HG2 -0.08 -0.03 -0.20 -0.04 1.46 1.12 1dquA1 LYS 155 HG3 -0.12 -0.00 0.02 -0.04 1.46 1.32 1dquA1 LYS 155 HD2 -0.05 -0.02 0.00 -0.04 1.69 1.58 1dquA1 LYS 155 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.57 1dquA1 LYS 155 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.89 1dquA1 LYS 155 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.89 1dquA1 VAL 156 H -0.09 0.32 0.23 -0.55 8.24 8.15 1dquA1 VAL 156 HA -0.03 -0.07 0.47 -0.75 4.13 3.74 1dquA1 VAL 156 HB -0.01 0.05 0.07 -0.04 2.12 2.18 1dquA1 VAL 156 HG13 0.00 0.02 -0.00 -0.04 0.97 0.95 1dquA1 VAL 156 HG23 -0.01 0.01 0.07 -0.04 0.95 0.98 1dquA1 ALA 157 H 0.00 -0.01 0.17 -0.55 8.40 8.01 1dquA1 ALA 157 HA -0.02 0.11 0.42 -0.75 4.34 4.09 1dquA1 ALA 157 HB3 0.02 -0.03 0.11 -0.04 1.41 1.47 1dquA1 ASN 158 H -0.04 0.11 0.10 -0.55 8.53 8.16 1dquA1 ASN 158 HA -0.01 0.19 0.69 -0.75 4.76 4.88 1dquA1 ASN 158 HB2 -0.02 0.11 -0.19 -0.04 2.88 2.74 1dquA1 ASN 158 HB3 -0.03 -0.02 0.08 -0.04 2.79 2.78 1dquA1 ASN 158 HD21 -0.00 -0.04 -0.03 -0.04 7.03 6.93 1dquA1 ASN 158 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 1dquA1 VAL 159 H -0.08 0.02 -0.03 -0.55 8.24 7.61 1dquA1 VAL 159 HA -0.21 0.08 0.35 -0.75 4.13 3.59 1dquA1 VAL 159 HB -0.36 -0.05 0.06 -0.04 2.12 1.73 1dquA1 VAL 159 HG13 -1.06 0.01 -0.44 -0.04 0.97 -0.56 1dquA1 VAL 159 HG23 -0.20 0.00 0.04 -0.04 0.95 0.75 1dquA1 ASP 160 H -0.20 0.23 0.11 -0.55 8.40 7.99 1dquA1 ASP 160 HA -0.07 0.06 0.64 -0.75 4.63 4.50 1dquA1 ASP 160 HB2 -0.05 0.04 0.09 -0.04 2.71 2.74 1dquA1 ASP 160 HB3 -0.08 0.09 0.16 -0.04 2.70 2.83 1dquA1 TYR 161 H 0.05 0.23 0.07 -0.55 8.29 8.09 1dquA1 TYR 161 HA 0.01 0.14 0.50 -0.75 4.56 4.45 1dquA1 TYR 161 HB2 -0.01 -0.01 -0.04 -0.04 3.06 2.95 1dquA1 TYR 161 HB3 0.02 -0.03 0.03 -0.04 2.98 2.96 1dquA1 TYR 161 HD2 -0.01 0.01 -0.04 -0.04 7.15 7.06 1dquA1 TYR 161 HE2 -0.00 -0.03 0.01 -0.04 6.85 6.79 1dquA1 LEU 162 H 0.10 0.05 -0.19 -0.55 8.37 7.79 1dquA1 LEU 162 HA 0.18 0.14 0.59 -0.75 4.35 4.50 1dquA1 LEU 162 HB2 0.10 0.03 0.15 -0.04 1.64 1.89 1dquA1 LEU 162 HB3 0.20 -0.00 0.01 -0.04 1.64 1.81 1dquA1 LEU 162 HG 0.08 -0.05 0.01 -0.04 1.64 1.65 1dquA1 LEU 162 HD13 0.06 0.01 -0.03 -0.04 0.93 0.93 1dquA1 LEU 162 HD23 0.04 -0.00 -0.32 -0.04 0.89 0.57 1dquA1 ARG 163 H 0.11 0.45 -0.03 -0.55 8.46 8.44 1dquA1 ARG 163 HA 0.05 0.19 0.59 -0.75 4.34 4.42 1dquA1 ARG 163 HB2 0.06 -0.12 -0.09 -0.04 1.90 1.71 1dquA1 ARG 163 HB3 0.04 0.00 -0.48 -0.04 1.80 1.33 1dquA1 ARG 163 HG2 0.03 0.03 -0.10 -0.04 1.67 1.58 1dquA1 ARG 163 HG3 0.01 0.07 -0.08 -0.04 1.67 1.62 1dquA1 ARG 163 HD2 0.01 0.01 -0.11 -0.04 3.22 3.10 1dquA1 ARG 163 HD3 -0.00 -0.09 -0.45 -0.04 3.22 2.64 1dquA1 PRO 164 HA 0.01 -0.03 0.32 -0.51 4.44 4.23 1dquA1 PRO 164 HB2 -0.05 -0.03 0.04 -0.04 2.28 2.20 1dquA1 PRO 164 HB3 -0.04 -0.03 0.03 -0.04 2.02 1.94 1dquA1 PRO 164 HG2 0.01 0.01 0.06 -0.04 2.03 2.06 1dquA1 PRO 164 HG3 0.03 0.06 0.15 -0.04 2.03 2.23 1dquA1 PRO 164 HD2 0.03 0.34 0.23 -0.04 3.68 4.23 1dquA1 PRO 164 HD3 0.04 0.26 0.33 -0.04 3.65 4.24 1dquA1 ILE 165 H -0.05 0.13 0.25 -0.55 8.25 8.03 1dquA1 ILE 165 HA 0.02 0.33 1.17 -0.75 4.18 4.95 1dquA1 ILE 165 HB -0.04 -0.06 0.06 -0.04 1.89 1.81 1dquA1 ILE 165 HG12 0.07 0.05 -0.06 -0.04 1.49 1.51 1dquA1 ILE 165 HG13 0.05 0.03 0.06 -0.04 1.21 1.30 1dquA1 ILE 165 HG23 0.01 -0.03 -0.19 -0.04 0.93 0.68 1dquA1 ILE 165 HD13 0.10 0.00 -0.04 -0.04 0.88 0.90 1dquA1 ILE 166 H 0.06 0.60 0.41 -0.55 8.25 8.77 1dquA1 ILE 166 HA -0.12 0.37 1.07 -0.75 4.18 4.74 1dquA1 ILE 166 HB 0.24 -0.15 0.02 -0.04 1.89 1.96 1dquA1 ILE 166 HG12 -0.22 -0.06 -0.44 -0.04 1.49 0.73 1dquA1 ILE 166 HG13 -0.74 -0.02 -0.17 -0.04 1.21 0.23 1dquA1 ILE 166 HG23 -0.25 -0.01 -0.25 -0.04 0.93 0.37 1dquA1 ILE 166 HD13 -0.68 0.02 -0.24 -0.04 0.88 -0.06 1dquA1 ALA 167 H -0.15 0.64 0.38 -0.55 8.40 8.71 1dquA1 ALA 167 HA -0.16 0.19 1.21 -0.75 4.34 4.84 1dquA1 ALA 167 HB3 -0.00 0.03 -0.09 -0.04 1.41 1.31 1dquA1 ASP 168 H -0.13 0.44 0.26 -0.55 8.40 8.43 1dquA1 ASP 168 HA -0.98 0.05 0.56 -0.75 4.63 3.51 1dquA1 ASP 168 HB2 0.17 0.04 0.32 -0.04 2.71 3.19 1dquA1 ASP 168 HB3 0.12 0.02 0.20 -0.04 2.70 3.01 1dquA1 ALA 169 H -0.29 0.66 0.44 -0.55 8.40 8.67 1dquA1 ALA 169 HA 0.24 0.16 0.76 -0.75 4.34 4.75 1dquA1 ALA 169 HB3 -0.08 0.06 -0.09 -0.04 1.41 1.27 1dquA1 ASP 170 H 0.11 -0.02 -0.10 -0.55 8.40 7.86 1dquA1 ASP 170 HA 0.12 -0.01 0.29 -0.75 4.63 4.27 1dquA1 ASP 170 HB2 0.19 0.24 -0.11 -0.04 2.71 3.00 1dquA1 ASP 170 HB3 -0.13 -0.22 0.28 -0.04 2.70 2.59 1dquA1 THR 171 H -0.09 0.04 0.29 -0.55 8.28 7.96 1dquA1 THR 171 HA 0.01 0.14 0.69 -0.75 4.39 4.47 1dquA1 THR 171 HB -0.14 -0.13 0.16 -0.04 4.32 4.17 1dquA1 THR 171 HG23 -0.05 0.02 -0.17 -0.04 1.22 0.98 1dquA1 GLY 172 H 0.05 0.00 0.23 -0.55 8.43 8.16 1dquA1 GLY 172 HA2 0.09 0.12 0.22 -0.51 4.01 3.92 1dquA1 GLY 172 HA3 0.02 0.23 0.79 -0.51 4.01 4.53 1dquA1 HIS 173 H -0.07 -0.26 0.17 -0.55 8.41 7.70 1dquA1 HIS 173 HA -0.01 -0.01 0.35 -0.75 4.63 4.21 1dquA1 HIS 173 HB2 0.03 0.09 -0.32 -0.04 3.26 3.03 1dquA1 HIS 173 HB3 0.01 -0.00 0.25 -0.04 3.20 3.42 1dquA1 HIS 173 HD2 0.10 0.12 -0.04 -0.04 6.97 7.10 1dquA1 HIS 173 HE1 -0.15 0.04 -0.06 -0.04 7.75 7.53 1dquA1 GLY 174 H -0.02 0.11 -0.25 -0.55 8.43 7.73 1dquA1 GLY 174 HA2 -0.01 0.03 0.26 -0.51 4.01 3.79 1dquA1 GLY 174 HA3 0.02 0.12 0.91 -0.51 4.01 4.55 1dquA1 GLY 175 H -0.00 0.07 0.15 -0.55 8.43 8.10 1dquA1 GLY 175 HA2 -0.02 0.21 0.49 -0.51 4.01 4.18 1dquA1 GLY 175 HA3 -0.01 0.01 0.41 -0.51 4.01 3.90 1dquA1 LEU 176 H -0.02 0.18 0.16 -0.55 8.37 8.15 1dquA1 LEU 176 HA -0.03 0.16 0.41 -0.75 4.35 4.14 1dquA1 LEU 176 HB2 -0.03 -0.03 0.17 -0.04 1.64 1.72 1dquA1 LEU 176 HB3 -0.03 0.06 -0.03 -0.04 1.64 1.60 1dquA1 LEU 176 HG -0.05 0.05 0.10 -0.04 1.64 1.70 1dquA1 LEU 176 HD13 -0.05 0.00 -0.11 -0.04 0.93 0.73 1dquA1 LEU 176 HD23 -0.04 0.02 0.03 -0.04 0.89 0.86 1dquA1 THR 177 H -0.02 0.02 -0.17 -0.55 8.28 7.57 1dquA1 THR 177 HA -0.02 0.19 0.60 -0.75 4.39 4.40 1dquA1 THR 177 HB -0.01 0.07 0.04 -0.04 4.32 4.38 1dquA1 THR 177 HG23 -0.02 0.02 0.02 -0.04 1.22 1.20 1dquA1 ALA 178 H -0.00 -0.03 -0.18 -0.55 8.40 7.64 1dquA1 ALA 178 HA 0.01 0.01 0.34 -0.75 4.34 3.94 1dquA1 ALA 178 HB3 0.02 0.06 0.02 -0.04 1.41 1.47 1dquA1 VAL 179 H -0.00 0.50 -0.34 -0.55 8.24 7.86 1dquA1 VAL 179 HA 0.03 0.03 0.30 -0.75 4.13 3.74 1dquA1 VAL 179 HB -0.03 0.16 0.03 -0.04 2.12 2.23 1dquA1 VAL 179 HG13 -0.04 -0.02 -0.18 -0.04 0.97 0.69 1dquA1 VAL 179 HG23 -0.02 0.07 -0.01 -0.04 0.95 0.95 1dquA1 MET 180 H -0.01 0.32 -0.38 -0.55 8.47 7.86 1dquA1 MET 180 HA -0.02 0.08 0.48 -0.75 4.52 4.31 1dquA1 MET 180 HB2 -0.03 0.08 0.20 -0.04 2.15 2.36 1dquA1 MET 180 HB3 -0.03 -0.04 0.04 -0.04 2.03 1.96 1dquA1 MET 180 HG2 -0.04 0.13 0.03 -0.04 2.63 2.71 1dquA1 MET 180 HG3 -0.04 0.09 0.07 -0.04 2.56 2.65 1dquA1 MET 180 HE3 -0.04 0.03 -0.01 -0.04 2.10 2.05 1dquA1 LYS 181 H -0.01 0.53 -0.06 -0.55 8.42 8.33 1dquA1 LYS 181 HA -0.02 0.04 0.49 -0.75 4.32 4.08 1dquA1 LYS 181 HB2 -0.01 0.10 0.21 -0.04 1.87 2.13 1dquA1 LYS 181 HB3 -0.02 -0.06 0.03 -0.04 1.79 1.70 1dquA1 LYS 181 HG2 -0.02 0.00 0.03 -0.04 1.46 1.43 1dquA1 LYS 181 HG3 -0.01 0.03 0.00 -0.04 1.46 1.44 1dquA1 LYS 181 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 1dquA1 LYS 181 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.60 1dquA1 LYS 181 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 1dquA1 LYS 181 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.88 1dquA1 LEU 182 H 0.01 0.78 0.00 -0.55 8.37 8.62 1dquA1 LEU 182 HA -0.04 -0.09 0.20 -0.75 4.35 3.67 1dquA1 LEU 182 HB2 0.06 0.03 0.00 -0.04 1.64 1.68 1dquA1 LEU 182 HB3 0.10 0.18 -0.01 -0.04 1.64 1.86 1dquA1 LEU 182 HG 0.41 -0.01 -0.18 -0.04 1.64 1.82 1dquA1 LEU 182 HD13 -0.16 -0.04 0.03 -0.04 0.93 0.72 1dquA1 LEU 182 HD23 0.24 -0.02 -0.10 -0.04 0.89 0.97 1dquA1 THR 183 H 0.04 0.31 -0.76 -0.55 8.28 7.32 1dquA1 THR 183 HA 0.16 -0.02 0.43 -0.75 4.39 4.21 1dquA1 THR 183 HB -0.00 0.09 0.15 -0.04 4.32 4.51 1dquA1 THR 183 HG23 -0.01 0.00 -0.08 -0.04 1.22 1.09 1dquA1 LYS 184 H -0.01 0.60 0.04 -0.55 8.42 8.49 1dquA1 LYS 184 HA -0.10 0.02 0.32 -0.75 4.32 3.81 1dquA1 LYS 184 HB2 -0.04 0.10 0.18 -0.04 1.87 2.07 1dquA1 LYS 184 HB3 -0.04 -0.02 0.15 -0.04 1.79 1.84 1dquA1 LYS 184 HG2 -0.07 -0.03 -0.08 -0.04 1.46 1.24 1dquA1 LYS 184 HG3 -0.10 0.02 0.01 -0.04 1.46 1.35 1dquA1 LYS 184 HD2 -0.02 0.01 -0.00 -0.04 1.69 1.63 1dquA1 LYS 184 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.55 1dquA1 LYS 184 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 1dquA1 LYS 184 HE3 0.04 0.01 -0.04 -0.04 2.99 2.97 1dquA1 LEU 185 H -0.04 0.56 -0.16 -0.55 8.37 8.18 1dquA1 LEU 185 HA -0.06 0.01 0.31 -0.75 4.35 3.86 1dquA1 LEU 185 HB2 -0.19 0.15 0.06 -0.04 1.64 1.62 1dquA1 LEU 185 HB3 -0.21 -0.08 -0.04 -0.04 1.64 1.27 1dquA1 LEU 185 HG -0.08 0.12 -0.17 -0.04 1.64 1.48 1dquA1 LEU 185 HD13 -0.14 -0.02 -0.11 -0.04 0.93 0.61 1dquA1 LEU 185 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 1dquA1 PHE 186 H 0.02 0.54 -0.25 -0.55 8.34 8.10 1dquA1 PHE 186 HA -0.07 -0.08 0.36 -0.75 4.62 4.08 1dquA1 PHE 186 HB2 -0.06 0.27 0.20 -0.04 3.15 3.52 1dquA1 PHE 186 HB3 -0.08 -0.05 -0.15 -0.04 3.06 2.74 1dquA1 PHE 186 HD2 -0.06 0.10 -0.06 -0.04 7.28 7.23 1dquA1 PHE 186 HE2 -0.04 -0.04 -0.14 -0.04 7.38 7.11 1dquA1 PHE 186 HZ -0.04 0.10 -0.19 -0.04 7.32 7.14 1dquA1 VAL 187 H 0.01 0.57 -0.24 -0.55 8.24 8.04 1dquA1 VAL 187 HA -0.06 0.04 0.63 -0.75 4.13 3.98 1dquA1 VAL 187 HB -0.27 0.04 -0.02 -0.04 2.12 1.83 1dquA1 VAL 187 HG13 -0.11 -0.02 0.01 -0.04 0.97 0.80 1dquA1 VAL 187 HG23 -0.05 0.15 -0.08 -0.04 0.95 0.93 1dquA1 GLU 188 H -0.03 0.44 -0.36 -0.55 8.60 8.10 1dquA1 GLU 188 HA 0.17 0.09 0.71 -0.75 4.29 4.51 1dquA1 GLU 188 HB2 0.01 0.14 0.20 -0.04 2.09 2.40 1dquA1 GLU 188 HB3 0.07 -0.08 -0.00 -0.04 1.99 1.94 1dquA1 GLU 188 HG2 0.29 -0.03 0.03 -0.04 2.34 2.58 1dquA1 GLU 188 HG3 0.05 0.04 -0.08 -0.04 2.34 2.31 1dquA1 ARG 189 H -0.03 0.31 -0.09 -0.55 8.46 8.10 1dquA1 ARG 189 HA 0.07 0.24 0.89 -0.75 4.34 4.78 1dquA1 ARG 189 HB2 -0.01 0.00 0.10 -0.04 1.90 1.95 1dquA1 ARG 189 HB3 0.07 -0.07 0.08 -0.04 1.80 1.84 1dquA1 ARG 189 HG2 -0.02 0.01 0.03 -0.04 1.67 1.64 1dquA1 ARG 189 HG3 -0.09 -0.05 -0.05 -0.04 1.67 1.44 1dquA1 ARG 189 HD2 -0.08 -0.14 -0.38 -0.04 3.22 2.58 1dquA1 ARG 189 HD3 0.01 -0.02 -0.10 -0.04 3.22 3.07 1dquA1 GLY 190 H -0.30 0.21 -0.52 -0.55 8.43 7.27 1dquA1 GLY 190 HA2 -1.01 -0.06 0.19 -0.51 4.01 2.62 1dquA1 GLY 190 HA3 -2.10 0.08 0.40 -0.51 4.01 1.88 1dquA1 ALA 191 H -0.19 0.33 -0.06 -0.55 8.40 7.94 1dquA1 ALA 191 HA -0.14 0.05 0.59 -0.75 4.34 4.09 1dquA1 ALA 191 HB3 -0.00 0.01 -0.06 -0.04 1.41 1.32 1dquA1 ALA 192 H -0.13 0.51 0.36 -0.55 8.40 8.59 1dquA1 ALA 192 HA -0.11 0.04 0.55 -0.75 4.34 4.08 1dquA1 ALA 192 HB3 -0.10 0.02 -0.00 -0.04 1.41 1.29 1dquA1 GLY 193 H -0.15 0.37 0.28 -0.55 8.43 8.39 1dquA1 GLY 193 HA2 -0.12 0.10 0.69 -0.51 4.01 4.16 1dquA1 GLY 193 HA3 -0.15 0.04 0.28 -0.51 4.01 3.67 1dquA1 ILE 194 H -0.13 0.63 0.28 -0.55 8.25 8.49 1dquA1 ILE 194 HA -0.29 0.11 1.09 -0.75 4.18 4.34 1dquA1 ILE 194 HB -0.54 -0.03 -0.03 -0.04 1.89 1.25 1dquA1 ILE 194 HG12 -0.19 0.04 -0.05 -0.04 1.49 1.26 1dquA1 ILE 194 HG13 -0.13 -0.03 -0.08 -0.04 1.21 0.93 1dquA1 ILE 194 HG23 -0.93 -0.01 -0.23 -0.04 0.93 -0.28 1dquA1 ILE 194 HD13 -0.15 0.00 -0.15 -0.04 0.88 0.54 1dquA1 HIS 195 H -0.31 0.42 0.34 -0.55 8.41 8.32 1dquA1 HIS 195 HA 0.06 0.33 1.27 -0.75 4.63 5.54 1dquA1 HIS 195 HB2 0.31 0.10 -0.06 -0.04 3.26 3.57 1dquA1 HIS 195 HB3 0.24 0.03 -0.26 -0.04 3.20 3.17 1dquA1 HIS 195 HD2 0.40 0.08 -0.30 -0.04 6.97 7.10 1dquA1 HIS 195 HE1 0.48 -0.11 -0.02 -0.04 7.75 8.06 1dquA1 ILE 196 H 0.16 0.58 0.37 -0.55 8.25 8.82 1dquA1 ILE 196 HA 0.13 0.24 0.91 -0.75 4.18 4.71 1dquA1 ILE 196 HB -0.01 -0.03 -0.18 -0.04 1.89 1.63 1dquA1 ILE 196 HG12 -0.06 0.08 -0.01 -0.04 1.49 1.45 1dquA1 ILE 196 HG13 0.05 -0.02 0.14 -0.04 1.21 1.35 1dquA1 ILE 196 HG23 -0.13 0.00 0.01 -0.04 0.93 0.77 1dquA1 ILE 196 HD13 -0.01 0.13 -0.68 -0.04 0.88 0.28 1dquA1 GLU 197 H 0.10 0.47 0.30 -0.55 8.60 8.92 1dquA1 GLU 197 HA -0.03 0.22 0.80 -0.75 4.29 4.52 1dquA1 GLU 197 HB2 -0.02 -0.00 -0.06 -0.04 2.09 1.96 1dquA1 GLU 197 HB3 -0.11 -0.18 0.04 -0.04 1.99 1.70 1dquA1 GLU 197 HG2 -0.19 -0.03 -0.12 -0.04 2.34 1.97 1dquA1 GLU 197 HG3 0.03 0.04 -0.16 -0.04 2.34 2.21 1dquA1 ASP 198 H -0.22 -0.01 0.13 -0.55 8.40 7.75 1dquA1 ASP 198 HA -0.26 0.32 0.88 -0.75 4.63 4.81 1dquA1 ASP 198 HB2 -0.22 0.03 0.26 -0.04 2.71 2.75 1dquA1 ASP 198 HB3 -0.80 0.14 0.11 -0.04 2.70 2.11 1dquA1 GLN 199 H -0.09 0.03 -0.30 -0.55 8.47 7.56 1dquA1 GLN 199 HA -0.13 0.17 0.63 -0.75 4.36 4.28 1dquA1 GLN 199 HB2 -0.08 -0.07 -0.07 -0.04 2.15 1.89 1dquA1 GLN 199 HB3 -0.09 0.10 -0.00 -0.04 2.02 1.98 1dquA1 GLN 199 HG2 -0.11 0.05 -0.12 -0.04 2.40 2.18 1dquA1 GLN 199 HG3 -0.11 -0.14 -0.08 -0.04 2.39 2.02 1dquA1 GLN 199 HE21 -0.03 0.05 -0.07 -0.04 6.97 6.88 1dquA1 GLN 199 HE22 -0.08 -0.07 -0.08 -0.04 7.69 7.42 1dquA1 ALA 200 H -0.13 0.50 0.22 -0.55 8.40 8.44 1dquA1 ALA 200 HA -0.08 0.23 0.82 -0.75 4.34 4.56 1dquA1 ALA 200 HB3 -0.14 0.02 -0.05 -0.04 1.41 1.20 1dquA1 PRO 201 HA -0.10 -0.11 0.42 -0.51 4.44 4.14 1dquA1 PRO 201 HB2 -0.06 0.08 0.05 -0.04 2.28 2.31 1dquA1 PRO 201 HB3 -0.09 -0.10 0.07 -0.04 2.02 1.86 1dquA1 PRO 201 HG2 -0.04 0.05 0.08 -0.04 2.03 2.09 1dquA1 PRO 201 HG3 -0.04 0.12 0.05 -0.04 2.03 2.11 1dquA1 PRO 201 HD2 -0.06 0.09 0.23 -0.04 3.68 3.91 1dquA1 PRO 201 HD3 -0.05 0.25 0.18 -0.04 3.65 3.99 1dquA1 GLY 202 H -0.08 -0.00 0.25 -0.55 8.43 8.05 1dquA1 GLY 202 HA2 -0.06 -0.07 0.30 -0.51 4.01 3.67 1dquA1 GLY 202 HA3 -0.04 0.19 0.61 -0.51 4.01 4.26 1dquA1 THR 203 H -0.05 -0.05 0.17 -0.55 8.28 7.79 1dquA1 THR 203 HA 0.02 0.27 0.85 -0.75 4.39 4.77 1dquA1 THR 203 HB -0.09 0.02 0.05 -0.04 4.32 4.25 1dquA1 THR 203 HG23 -0.09 0.04 -0.35 -0.04 1.22 0.78 1dquA1 LYS 204 H -0.04 -0.09 0.07 -0.55 8.42 7.81 1dquA1 LYS 204 HA -0.02 0.12 0.22 -0.75 4.32 3.89 1dquA1 LYS 204 HB2 -0.02 0.01 0.04 -0.04 1.87 1.86 1dquA1 LYS 204 HB3 -0.00 0.10 0.06 -0.04 1.79 1.90 1dquA1 LYS 204 HG2 -0.03 -0.07 0.09 -0.04 1.46 1.41 1dquA1 LYS 204 HG3 -0.04 -0.11 0.10 -0.04 1.46 1.37 1dquA1 LYS 204 HD2 0.01 0.16 0.06 -0.04 1.69 1.87 1dquA1 LYS 204 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.64 1dquA1 LYS 204 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.91 1dquA1 LYS 204 HE3 -0.02 -0.12 -0.01 -0.04 2.99 2.79 1dquA1 GLY 211 HA2 0.02 0.03 0.23 -0.51 4.01 3.78 1dquA1 GLY 211 HA3 0.02 -0.02 0.15 -0.51 4.01 3.64 1dquA1 LYS 212 H -0.00 0.25 0.13 -0.55 8.42 8.24 1dquA1 LYS 212 HA -0.04 0.19 0.81 -0.75 4.32 4.52 1dquA1 LYS 212 HB2 -0.04 0.00 0.02 -0.04 1.87 1.81 1dquA1 LYS 212 HB3 -0.07 -0.07 -0.07 -0.04 1.79 1.54 1dquA1 LYS 212 HG2 -0.04 -0.05 -0.05 -0.04 1.46 1.28 1dquA1 LYS 212 HG3 -0.02 0.13 -0.19 -0.04 1.46 1.35 1dquA1 LYS 212 HD2 -0.03 0.06 -0.13 -0.04 1.69 1.55 1dquA1 LYS 212 HD3 -0.06 -0.00 -0.05 -0.04 1.68 1.53 1dquA1 LYS 212 HE2 -0.07 -0.11 -0.08 -0.04 2.99 2.69 1dquA1 LYS 212 HE3 -0.03 0.03 -0.09 -0.04 2.99 2.87 1dquA1 VAL 213 H -0.10 0.16 0.11 -0.55 8.24 7.85 1dquA1 VAL 213 HA -0.17 0.10 0.80 -0.75 4.13 4.10 1dquA1 VAL 213 HB -0.23 -0.10 0.18 -0.04 2.12 1.94 1dquA1 VAL 213 HG13 -0.56 0.03 -0.28 -0.04 0.97 0.11 1dquA1 VAL 213 HG23 -0.22 0.04 -0.09 -0.04 0.95 0.64 1dquA1 LEU 214 H -0.22 0.73 0.11 -0.55 8.37 8.43 1dquA1 LEU 214 HA -0.18 0.08 0.67 -0.75 4.35 4.17 1dquA1 LEU 214 HB2 -0.45 0.15 0.17 -0.04 1.64 1.47 1dquA1 LEU 214 HB3 -0.29 0.01 0.22 -0.04 1.64 1.55 1dquA1 LEU 214 HG -0.16 0.01 -0.08 -0.04 1.64 1.37 1dquA1 LEU 214 HD13 -0.19 -0.01 -0.12 -0.04 0.93 0.57 1dquA1 LEU 214 HD23 -0.14 -0.02 -0.24 -0.04 0.89 0.44 1dquA1 VAL 215 H -0.18 0.40 0.30 -0.55 8.24 8.21 1dquA1 VAL 215 HA -0.13 0.02 0.82 -0.75 4.13 4.10 1dquA1 VAL 215 HB -0.09 0.14 -0.21 -0.04 2.12 1.92 1dquA1 VAL 215 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.80 1dquA1 VAL 215 HG23 -0.07 0.00 -0.12 -0.04 0.95 0.72 1dquA1 PRO 216 HA -0.09 0.10 0.46 -0.51 4.44 4.40 1dquA1 PRO 216 HB2 -0.03 -0.17 0.02 -0.04 2.28 2.05 1dquA1 PRO 216 HB3 -0.05 -0.00 0.13 -0.04 2.02 2.05 1dquA1 PRO 216 HG2 -0.04 0.09 0.08 -0.04 2.03 2.12 1dquA1 PRO 216 HG3 -0.06 0.12 0.12 -0.04 2.03 2.17 1dquA1 PRO 216 HD2 -0.06 0.17 0.24 -0.04 3.68 4.00 1dquA1 PRO 216 HD3 -0.09 0.00 0.17 -0.04 3.65 3.70 1dquA1 ILE 217 H -0.03 0.12 0.18 -0.55 8.25 7.97 1dquA1 ILE 217 HA 0.13 0.15 0.42 -0.75 4.18 4.13 1dquA1 ILE 217 HB 0.01 -0.11 0.15 -0.04 1.89 1.90 1dquA1 ILE 217 HG12 -0.04 0.00 0.03 -0.04 1.49 1.45 1dquA1 ILE 217 HG13 -0.03 -0.04 -0.01 -0.04 1.21 1.09 1dquA1 ILE 217 HG23 0.06 0.04 -0.07 -0.04 0.93 0.92 1dquA1 ILE 217 HD13 -0.15 0.04 -0.02 -0.04 0.88 0.70 1dquA1 SER 218 H 0.00 0.02 -0.06 -0.55 8.46 7.87 1dquA1 SER 218 HA 0.00 0.16 0.33 -0.75 4.49 4.22 1dquA1 SER 218 HB2 -0.03 0.10 -0.04 -0.04 3.95 3.94 1dquA1 SER 218 HB3 -0.02 0.05 0.09 -0.04 3.93 4.01 1dquA1 GLU 219 H -0.01 0.05 -0.30 -0.55 8.60 7.79 1dquA1 GLU 219 HA -0.03 0.06 0.34 -0.75 4.29 3.90 1dquA1 GLU 219 HB2 -0.02 -0.05 0.08 -0.04 2.09 2.06 1dquA1 GLU 219 HB3 -0.00 0.09 -0.08 -0.04 1.99 1.96 1dquA1 GLU 219 HG2 -0.03 0.01 0.04 -0.04 2.34 2.32 1dquA1 GLU 219 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 1dquA1 HIS 220 H 0.08 0.35 -0.19 -0.55 8.41 8.11 1dquA1 HIS 220 HA -0.13 0.04 0.54 -0.75 4.63 4.34 1dquA1 HIS 220 HB2 -0.09 -0.00 0.11 -0.04 3.26 3.24 1dquA1 HIS 220 HB3 -0.13 0.14 0.02 -0.04 3.20 3.19 1dquA1 HIS 220 HD2 -1.27 0.05 -0.18 -0.04 6.97 5.53 1dquA1 HIS 220 HE1 -0.14 -0.06 -0.68 -0.04 7.75 6.82 1dquA1 ILE 221 H 0.00 0.42 -0.21 -0.55 8.25 7.92 1dquA1 ILE 221 HA -0.21 0.07 0.49 -0.75 4.18 3.78 1dquA1 ILE 221 HB -0.14 0.03 0.09 -0.04 1.89 1.84 1dquA1 ILE 221 HG12 0.28 -0.02 -0.07 -0.04 1.49 1.64 1dquA1 ILE 221 HG13 0.16 0.17 -0.12 -0.04 1.21 1.38 1dquA1 ILE 221 HG23 -0.81 0.01 -0.00 -0.04 0.93 0.08 1dquA1 ILE 221 HD13 0.16 0.00 -0.11 -0.04 0.88 0.90 1dquA1 ASN 222 H -0.13 0.26 -0.67 -0.55 8.53 7.45 1dquA1 ASN 222 HA -0.17 0.07 0.50 -0.75 4.76 4.41 1dquA1 ASN 222 HB2 -0.09 0.50 0.32 -0.04 2.88 3.57 1dquA1 ASN 222 HB3 -0.08 -0.14 0.05 -0.04 2.79 2.58 1dquA1 ASN 222 HD21 -0.05 -0.03 -0.04 -0.04 7.03 6.87 1dquA1 ASN 222 HD22 -0.05 -0.07 -0.01 -0.04 7.74 7.57 1dquA1 ARG 223 H -0.24 0.23 -0.17 -0.55 8.46 7.73 1dquA1 ARG 223 HA -0.13 0.02 0.52 -0.75 4.34 3.99 1dquA1 ARG 223 HB2 -0.49 0.04 0.25 -0.04 1.90 1.66 1dquA1 ARG 223 HB3 -0.20 -0.01 0.07 -0.04 1.80 1.61 1dquA1 ARG 223 HG2 -0.10 -0.03 0.04 -0.04 1.67 1.53 1dquA1 ARG 223 HG3 -0.15 0.09 0.12 -0.04 1.67 1.69 1dquA1 ARG 223 HD2 -0.12 -0.06 0.12 -0.04 3.22 3.12 1dquA1 ARG 223 HD3 -0.11 0.12 0.13 -0.04 3.22 3.33 1dquA1 LEU 224 H -0.40 0.36 0.05 -0.55 8.37 7.84 1dquA1 LEU 224 HA -0.14 -0.06 0.28 -0.75 4.35 3.67 1dquA1 LEU 224 HB2 -0.16 0.11 0.07 -0.04 1.64 1.61 1dquA1 LEU 224 HB3 -0.06 0.21 0.09 -0.04 1.64 1.84 1dquA1 LEU 224 HG -0.52 0.14 0.20 -0.04 1.64 1.42 1dquA1 LEU 224 HD13 -0.17 -0.01 -0.04 -0.04 0.93 0.67 1dquA1 LEU 224 HD23 -0.23 -0.04 0.00 -0.04 0.89 0.57 1dquA1 VAL 225 H -0.19 0.22 -0.78 -0.55 8.24 6.94 1dquA1 VAL 225 HA -0.02 0.11 0.52 -0.75 4.13 3.99 1dquA1 VAL 225 HB -0.09 0.03 0.11 -0.04 2.12 2.14 1dquA1 VAL 225 HG13 0.07 -0.02 -0.01 -0.04 0.97 0.97 1dquA1 VAL 225 HG23 -0.35 0.17 0.14 -0.04 0.95 0.87 1dquA1 ALA 226 H -0.08 0.60 0.13 -0.55 8.40 8.50 1dquA1 ALA 226 HA -0.05 -0.04 0.51 -0.75 4.34 4.00 1dquA1 ALA 226 HB3 -0.06 -0.00 0.18 -0.04 1.41 1.49 1dquA1 ILE 227 H -0.07 0.64 -0.36 -0.55 8.25 7.92 1dquA1 ILE 227 HA -0.04 -0.02 0.31 -0.75 4.18 3.68 1dquA1 ILE 227 HB -0.06 0.24 0.01 -0.04 1.89 2.03 1dquA1 ILE 227 HG12 -0.04 -0.01 -0.10 -0.04 1.49 1.29 1dquA1 ILE 227 HG13 -0.07 -0.00 -0.22 -0.04 1.21 0.88 1dquA1 ILE 227 HG23 -0.04 -0.02 -0.20 -0.04 0.93 0.63 1dquA1 ILE 227 HD13 -0.07 -0.02 -0.15 -0.04 0.88 0.60 1dquA1 ARG 228 H -0.02 0.39 -0.41 -0.55 8.46 7.87 1dquA1 ARG 228 HA -0.03 0.09 0.66 -0.75 4.34 4.31 1dquA1 ARG 228 HB2 -0.05 0.04 0.02 -0.04 1.90 1.87 1dquA1 ARG 228 HB3 -0.00 0.08 0.15 -0.04 1.80 1.99 1dquA1 ARG 228 HG2 -0.21 -0.01 -0.11 -0.04 1.67 1.29 1dquA1 ARG 228 HG3 -0.16 -0.11 -0.03 -0.04 1.67 1.32 1dquA1 ARG 228 HD2 -0.17 0.05 -0.07 -0.04 3.22 2.99 1dquA1 ARG 228 HD3 -0.65 -0.00 -0.08 -0.04 3.22 2.44 1dquA1 ALA 229 H -0.01 0.56 0.01 -0.55 8.40 8.42 1dquA1 ALA 229 HA -0.38 0.01 0.36 -0.75 4.34 3.57 1dquA1 ALA 229 HB3 -0.23 0.01 0.11 -0.04 1.41 1.26 1dquA1 GLN 230 H -0.06 0.49 -0.20 -0.55 8.47 8.15 1dquA1 GLN 230 HA -0.05 -0.01 0.34 -0.75 4.36 3.89 1dquA1 GLN 230 HB2 -0.04 0.17 0.14 -0.04 2.15 2.39 1dquA1 GLN 230 HB3 -0.04 -0.01 -0.07 -0.04 2.02 1.86 1dquA1 GLN 230 HG2 -0.04 -0.04 0.09 -0.04 2.40 2.37 1dquA1 GLN 230 HG3 -0.03 0.13 0.16 -0.04 2.39 2.61 1dquA1 GLN 230 HE21 -0.03 0.00 -0.02 -0.04 6.97 6.87 1dquA1 GLN 230 HE22 -0.04 -0.06 -0.03 -0.04 7.69 7.52 1dquA1 ALA 231 H -0.01 0.42 -0.10 -0.55 8.40 8.16 1dquA1 ALA 231 HA 0.03 -0.07 0.25 -0.75 4.34 3.78 1dquA1 ALA 231 HB3 0.06 0.06 0.05 -0.04 1.41 1.55 1dquA1 ASP 232 H 0.06 0.57 -0.53 -0.55 8.40 7.95 1dquA1 ASP 232 HA 0.52 -0.02 0.38 -0.75 4.63 4.76 1dquA1 ASP 232 HB2 0.08 0.21 0.18 -0.04 2.71 3.14 1dquA1 ASP 232 HB3 0.40 -0.15 -0.03 -0.04 2.70 2.88 1dquA1 ILE 233 H 0.03 0.52 0.12 -0.55 8.25 8.37 1dquA1 ILE 233 HA 0.05 -0.01 0.46 -0.75 4.18 3.92 1dquA1 ILE 233 HB -0.02 0.01 0.21 -0.04 1.89 2.04 1dquA1 ILE 233 HG12 -0.03 0.05 0.02 -0.04 1.49 1.48 1dquA1 ILE 233 HG13 -0.05 0.03 0.07 -0.04 1.21 1.22 1dquA1 ILE 233 HG23 -0.00 -0.01 -0.18 -0.04 0.93 0.69 1dquA1 ILE 233 HD13 -0.07 -0.03 -0.03 -0.04 0.88 0.72 1dquA1 MET 234 H -0.00 0.48 -0.06 -0.55 8.47 8.34 1dquA1 MET 234 HA 0.04 -0.03 0.33 -0.75 4.52 4.10 1dquA1 MET 234 HB2 -0.11 0.07 -0.12 -0.04 2.15 1.95 1dquA1 MET 234 HB3 -0.42 -0.07 0.05 -0.04 2.03 1.55 1dquA1 MET 234 HG2 -0.11 -0.04 -0.02 -0.04 2.63 2.42 1dquA1 MET 234 HG3 -0.09 0.08 -0.13 -0.04 2.56 2.38 1dquA1 MET 234 HE3 -0.44 -0.00 -0.09 -0.04 2.10 1.52 1dquA1 GLY 235 H 0.11 0.15 -1.36 -0.55 8.43 6.79 1dquA1 GLY 235 HA2 -0.01 0.02 0.34 -0.51 4.01 3.84 1dquA1 GLY 235 HA3 -0.21 -0.06 0.34 -0.51 4.01 3.57 1dquA1 THR 236 H 0.34 0.48 0.04 -0.55 8.28 8.59 1dquA1 THR 236 HA 0.12 0.13 0.80 -0.75 4.39 4.68 1dquA1 THR 236 HB 0.03 0.10 -0.07 -0.04 4.32 4.34 1dquA1 THR 236 HG23 0.07 0.05 -0.08 -0.04 1.22 1.22 1dquA1 ASP 237 H 0.19 0.12 0.09 -0.55 8.40 8.26 1dquA1 ASP 237 HA 0.61 0.25 0.69 -0.75 4.63 5.42 1dquA1 ASP 237 HB2 0.04 -0.03 0.00 -0.04 2.71 2.68 1dquA1 ASP 237 HB3 -0.24 0.05 0.10 -0.04 2.70 2.57 1dquA1 LEU 238 H 0.12 -0.03 -0.52 -0.55 8.37 7.39 1dquA1 LEU 238 HA -0.01 0.11 0.28 -0.75 4.35 3.98 1dquA1 LEU 238 HB2 0.04 -0.04 -0.06 -0.04 1.64 1.54 1dquA1 LEU 238 HB3 0.01 0.01 -0.25 -0.04 1.64 1.37 1dquA1 LEU 238 HG -0.04 0.02 -0.14 -0.04 1.64 1.44 1dquA1 LEU 238 HD13 -0.05 -0.02 -0.16 -0.04 0.93 0.65 1dquA1 LEU 238 HD23 -0.09 0.11 -0.27 -0.04 0.89 0.60 1dquA1 LEU 239 H -0.06 0.31 0.37 -0.55 8.37 8.45 1dquA1 LEU 239 HA -0.04 0.25 0.95 -0.75 4.35 4.75 1dquA1 LEU 239 HB2 -0.08 -0.01 0.16 -0.04 1.64 1.67 1dquA1 LEU 239 HB3 -0.05 -0.04 -0.07 -0.04 1.64 1.44 1dquA1 LEU 239 HG -0.01 0.09 0.04 -0.04 1.64 1.72 1dquA1 LEU 239 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 1dquA1 LEU 239 HD23 0.02 -0.02 -0.12 -0.04 0.89 0.73 1dquA1 ALA 240 H -0.00 0.23 0.21 -0.55 8.40 8.29 1dquA1 ALA 240 HA -0.02 0.13 0.75 -0.75 4.34 4.45 1dquA1 ALA 240 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 1dquA1 ILE 241 H 0.06 0.30 0.26 -0.55 8.25 8.32 1dquA1 ILE 241 HA 0.12 0.16 0.87 -0.75 4.18 4.58 1dquA1 ILE 241 HB 0.27 -0.10 -0.04 -0.04 1.89 1.98 1dquA1 ILE 241 HG12 0.05 0.27 -1.06 -0.04 1.49 0.71 1dquA1 ILE 241 HG13 0.03 0.03 -0.48 -0.04 1.21 0.75 1dquA1 ILE 241 HG23 0.32 -0.02 -0.34 -0.04 0.93 0.84 1dquA1 ILE 241 HD13 0.04 -0.01 -0.25 -0.04 0.88 0.61 1dquA1 ALA 242 H 0.15 0.67 0.22 -0.55 8.40 8.90 1dquA1 ALA 242 HA 0.14 0.19 1.07 -0.75 4.34 4.98 1dquA1 ALA 242 HB3 0.09 0.03 0.05 -0.04 1.41 1.55 1dquA1 ARG 243 H 0.10 0.69 0.39 -0.55 8.46 9.08 1dquA1 ARG 243 HA -0.03 0.29 0.96 -0.75 4.34 4.81 1dquA1 ARG 243 HB2 -0.32 -0.01 -0.08 -0.04 1.90 1.45 1dquA1 ARG 243 HB3 -0.15 0.05 -0.09 -0.04 1.80 1.57 1dquA1 ARG 243 HG2 -0.45 -0.16 -0.28 -0.04 1.67 0.74 1dquA1 ARG 243 HG3 -1.00 0.01 0.09 -0.04 1.67 0.73 1dquA1 ARG 243 HD2 -2.75 0.00 -0.10 -0.04 3.22 0.33 1dquA1 ARG 243 HD3 -0.72 0.00 -0.15 -0.04 3.22 2.31 1dquA1 THR 244 H -0.27 0.46 0.39 -0.55 8.28 8.31 1dquA1 THR 244 HA -0.13 0.04 0.97 -0.75 4.39 4.51 1dquA1 THR 244 HB 0.18 0.16 -0.21 -0.04 4.32 4.41 1dquA1 THR 244 HG23 -0.01 0.03 0.06 -0.04 1.22 1.26 1dquA1 ASP 245 H -0.15 0.16 0.09 -0.55 8.40 7.96 1dquA1 ASP 245 HA -0.16 0.30 0.91 -0.75 4.63 4.93 1dquA1 ASP 245 HB2 -0.13 0.03 0.01 -0.04 2.71 2.58 1dquA1 ASP 245 HB3 -0.11 0.06 0.09 -0.04 2.70 2.70 1dquA1 SER 246 H -0.08 0.17 -0.37 -0.55 8.46 7.64 1dquA1 SER 246 HA 0.01 0.14 0.45 -0.75 4.49 4.34 1dquA1 SER 246 HB2 -0.02 -0.04 0.00 -0.04 3.95 3.85 1dquA1 SER 246 HB3 0.01 0.08 -0.07 -0.04 3.93 3.90 1dquA1 GLU 247 H -0.05 0.23 -0.03 -0.55 8.60 8.20 1dquA1 GLU 247 HA 0.02 -0.17 0.35 -0.75 4.29 3.74 1dquA1 GLU 247 HB2 -0.02 -0.07 0.12 -0.04 2.09 2.07 1dquA1 GLU 247 HB3 -0.07 0.17 0.08 -0.04 1.99 2.13 1dquA1 GLU 247 HG2 0.01 0.06 0.32 -0.04 2.34 2.69 1dquA1 GLU 247 HG3 -0.01 -0.02 0.14 -0.04 2.34 2.41 1dquA1 ALA 248 H -0.01 -0.05 -0.66 -0.55 8.40 7.13 1dquA1 ALA 248 HA 0.02 0.16 0.72 -0.75 4.34 4.48 1dquA1 ALA 248 HB3 -0.01 -0.01 -0.06 -0.04 1.41 1.30 1dquA1 ALA 249 H 0.01 0.03 0.35 -0.55 8.40 8.23 1dquA1 ALA 249 HA -0.01 -0.10 0.55 -0.75 4.34 4.03 1dquA1 ALA 249 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 1dquA1 THR 250 H 0.01 0.50 0.48 -0.55 8.28 8.72 1dquA1 THR 250 HA 0.11 0.27 0.98 -0.75 4.39 5.00 1dquA1 THR 250 HB 0.07 -0.00 0.19 -0.04 4.32 4.53 1dquA1 THR 250 HG23 0.04 -0.01 -0.05 -0.04 1.22 1.16 1dquA1 LEU 251 H -0.01 0.20 0.45 -0.55 8.37 8.46 1dquA1 LEU 251 HA 0.09 0.45 0.98 -0.75 4.35 5.13 1dquA1 LEU 251 HB2 -0.12 -0.13 -0.01 -0.04 1.64 1.34 1dquA1 LEU 251 HB3 -0.01 -0.01 0.09 -0.04 1.64 1.66 1dquA1 LEU 251 HG 0.04 -0.13 -0.68 -0.04 1.64 0.82 1dquA1 LEU 251 HD13 0.09 -0.01 -0.18 -0.04 0.93 0.78 1dquA1 LEU 251 HD23 0.09 0.04 -0.15 -0.04 0.89 0.82 1dquA1 ILE 252 H 0.00 0.52 0.26 -0.55 8.25 8.48 1dquA1 ILE 252 HA -0.26 0.17 0.42 -0.75 4.18 3.75 1dquA1 ILE 252 HB -0.75 0.08 -0.29 -0.04 1.89 0.90 1dquA1 ILE 252 HG12 -0.18 -0.17 -0.15 -0.04 1.49 0.94 1dquA1 ILE 252 HG13 -0.34 -0.01 -0.42 -0.04 1.21 0.39 1dquA1 ILE 252 HG23 0.07 0.02 -0.31 -0.04 0.93 0.67 1dquA1 ILE 252 HD13 -0.44 0.00 -0.19 -0.04 0.88 0.22 1dquA1 THR 253 H -0.13 0.24 0.10 -0.55 8.28 7.94 1dquA1 THR 253 HA 0.09 0.20 0.94 -0.75 4.39 4.86 1dquA1 THR 253 HB 0.03 0.02 0.08 -0.04 4.32 4.41 1dquA1 THR 253 HG23 -0.23 0.03 -0.06 -0.04 1.22 0.92 1dquA1 SER 254 H -0.03 0.11 -0.04 -0.55 8.46 7.96 1dquA1 SER 254 HA 0.09 0.22 0.67 -0.75 4.49 4.71 1dquA1 SER 254 HB2 0.05 0.14 -0.20 -0.04 3.95 3.90 1dquA1 SER 254 HB3 -0.02 -0.09 0.01 -0.04 3.93 3.78 1dquA1 THR 255 H -0.50 0.26 0.13 -0.55 8.28 7.63 1dquA1 THR 255 HA -0.61 0.11 0.32 -0.75 4.39 3.46 1dquA1 THR 255 HB -0.10 0.01 0.03 -0.04 4.32 4.23 1dquA1 THR 255 HG23 -1.58 0.03 0.05 -0.04 1.22 -0.32 1dquA1 ILE 256 H -0.07 0.00 -0.33 -0.55 8.25 7.31 1dquA1 ILE 256 HA 0.06 0.04 0.22 -0.75 4.18 3.75 1dquA1 ILE 256 HB 0.01 0.01 0.07 -0.04 1.89 1.94 1dquA1 ILE 256 HG12 -0.02 -0.01 -0.03 -0.04 1.49 1.39 1dquA1 ILE 256 HG13 -0.02 -0.01 0.08 -0.04 1.21 1.22 1dquA1 ILE 256 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.76 1dquA1 ILE 256 HD13 0.02 0.02 0.03 -0.04 0.88 0.90 1dquA1 ASP 257 H -0.11 0.18 -0.13 -0.55 8.40 7.79 1dquA1 ASP 257 HA -0.09 0.27 1.19 -0.75 4.63 5.25 1dquA1 ASP 257 HB2 -0.06 -0.07 0.14 -0.04 2.71 2.68 1dquA1 ASP 257 HB3 -0.08 -0.05 0.20 -0.04 2.70 2.74 1dquA1 HIS 258 H -0.06 0.21 0.29 -0.55 8.41 8.31 1dquA1 HIS 258 HA 0.10 0.02 0.40 -0.75 4.63 4.40 1dquA1 HIS 258 HB2 0.04 -0.03 0.19 -0.04 3.26 3.42 1dquA1 HIS 258 HB3 0.10 0.15 -0.02 -0.04 3.20 3.39 1dquA1 HIS 258 HD2 0.06 0.08 0.06 -0.04 6.97 7.13 1dquA1 HIS 258 HE1 0.09 -0.01 0.06 -0.04 7.75 7.84 1dquA1 ARG 259 H 0.03 0.00 -0.19 -0.55 8.46 7.75 1dquA1 ARG 259 HA 0.09 0.25 0.59 -0.75 4.34 4.52 1dquA1 ARG 259 HB2 0.06 0.07 0.13 -0.04 1.90 2.12 1dquA1 ARG 259 HB3 0.08 0.10 0.09 -0.04 1.80 2.02 1dquA1 ARG 259 HG2 0.02 -0.21 0.05 -0.04 1.67 1.49 1dquA1 ARG 259 HG3 0.01 -0.01 -0.02 -0.04 1.67 1.61 1dquA1 ARG 259 HD2 0.05 0.12 0.02 -0.04 3.22 3.36 1dquA1 ARG 259 HD3 0.07 0.08 0.04 -0.04 3.22 3.36 1dquA1 ASP 260 H -0.18 0.60 -0.37 -0.55 8.40 7.89 1dquA1 ASP 260 HA 0.17 0.19 0.71 -0.75 4.63 4.95 1dquA1 ASP 260 HB2 -0.09 0.16 0.07 -0.04 2.71 2.82 1dquA1 ASP 260 HB3 0.30 -0.02 0.08 -0.04 2.70 3.01 1dquA1 HIS 261 H -0.10 0.39 -0.22 -0.55 8.41 7.94 1dquA1 HIS 261 HA 0.16 0.01 0.53 -0.75 4.63 4.57 1dquA1 HIS 261 HB2 0.12 0.23 0.18 -0.04 3.26 3.75 1dquA1 HIS 261 HB3 0.23 -0.10 0.06 -0.04 3.20 3.35 1dquA1 HIS 261 HD2 0.10 0.20 0.27 -0.04 6.97 7.50 1dquA1 HIS 261 HE1 0.21 0.01 -0.19 -0.04 7.75 7.74 1dquA1 PRO 262 HA -0.04 0.02 0.31 -0.51 4.44 4.22 1dquA1 PRO 262 HB2 -0.74 0.03 -0.07 -0.04 2.28 1.46 1dquA1 PRO 262 HB3 -0.15 0.01 0.10 -0.04 2.02 1.94 1dquA1 PRO 262 HG2 0.29 0.10 0.01 -0.04 2.03 2.39 1dquA1 PRO 262 HG3 0.09 0.05 0.06 -0.04 2.03 2.19 1dquA1 PRO 262 HD2 0.41 0.13 -0.48 -0.04 3.68 3.69 1dquA1 PRO 262 HD3 0.21 0.07 -0.07 -0.04 3.65 3.82 1dquA1 PHE 263 H 0.20 0.17 -1.15 -0.55 8.34 7.01 1dquA1 PHE 263 HA -0.12 0.25 1.14 -0.75 4.62 5.14 1dquA1 PHE 263 HB2 -0.68 0.03 -0.01 -0.04 3.15 2.45 1dquA1 PHE 263 HB3 -0.70 -0.04 0.14 -0.04 3.06 2.41 1dquA1 PHE 263 HD2 -0.08 0.10 -0.10 -0.04 7.28 7.16 1dquA1 PHE 263 HE2 -0.00 -0.03 -0.15 -0.04 7.38 7.16 1dquA1 PHE 263 HZ 0.00 0.03 -0.16 -0.04 7.32 7.15 1dquA1 ILE 264 H 0.11 0.41 0.15 -0.55 8.25 8.37 1dquA1 ILE 264 HA 0.06 0.13 1.06 -0.75 4.18 4.67 1dquA1 ILE 264 HB -0.01 -0.09 -0.06 -0.04 1.89 1.69 1dquA1 ILE 264 HG12 0.06 -0.06 -0.06 -0.04 1.49 1.38 1dquA1 ILE 264 HG13 0.05 0.17 0.27 -0.04 1.21 1.66 1dquA1 ILE 264 HG23 0.09 -0.03 0.02 -0.04 0.93 0.98 1dquA1 ILE 264 HD13 -0.90 -0.04 -0.05 -0.04 0.88 -0.15 1dquA1 ILE 265 H 0.19 0.38 -0.01 -0.55 8.25 8.26 1dquA1 ILE 265 HA 0.29 0.22 0.53 -0.75 4.18 4.47 1dquA1 ILE 265 HB 0.16 -0.07 -0.08 -0.04 1.89 1.87 1dquA1 ILE 265 HG12 0.12 0.00 -0.20 -0.04 1.49 1.37 1dquA1 ILE 265 HG13 0.15 0.01 -0.30 -0.04 1.21 1.03 1dquA1 ILE 265 HG23 0.14 -0.01 -0.18 -0.04 0.93 0.84 1dquA1 ILE 265 HD13 0.09 0.02 -0.28 -0.04 0.88 0.67 1dquA1 GLY 266 H 0.16 0.32 0.32 -0.55 8.43 8.68 1dquA1 GLY 266 HA2 -0.05 0.11 0.65 -0.51 4.01 4.21 1dquA1 GLY 266 HA3 -1.43 -0.08 0.11 -0.51 4.01 2.11 1dquA1 SER 267 H -0.23 0.37 0.10 -0.55 8.46 8.16 1dquA1 SER 267 HA 0.00 0.34 0.83 -0.75 4.49 4.91 1dquA1 SER 267 HB2 0.22 0.02 0.04 -0.04 3.95 4.20 1dquA1 SER 267 HB3 0.16 -0.01 0.23 -0.04 3.93 4.27 1dquA1 THR 268 H 0.04 0.80 0.31 -0.55 8.28 8.89 1dquA1 THR 268 HA 0.55 0.09 0.81 -0.75 4.39 5.08 1dquA1 THR 268 HB 0.15 -0.06 0.19 -0.04 4.32 4.56 1dquA1 THR 268 HG23 0.10 0.01 -0.19 -0.04 1.22 1.10 1dquA1 ASN 269 H 0.09 0.14 -0.06 -0.55 8.53 8.16 1dquA1 ASN 269 HA -0.13 0.21 0.83 -0.75 4.76 4.93 1dquA1 ASN 269 HB2 -0.13 0.17 -0.11 -0.04 2.88 2.77 1dquA1 ASN 269 HB3 -0.16 -0.02 0.16 -0.04 2.79 2.73 1dquA1 ASN 269 HD21 -0.13 -0.01 -0.13 -0.04 7.03 6.72 1dquA1 ASN 269 HD22 -0.20 0.11 -0.27 -0.04 7.74 7.34 1dquA1 PRO 270 HA -0.42 0.10 0.41 -0.51 4.44 4.01 1dquA1 PRO 270 HB2 -0.34 0.05 -0.02 -0.04 2.28 1.92 1dquA1 PRO 270 HB3 -0.85 0.01 0.06 -0.04 2.02 1.21 1dquA1 PRO 270 HG2 -0.40 0.07 0.01 -0.04 2.03 1.66 1dquA1 PRO 270 HG3 -1.50 -0.00 -0.07 -0.04 2.03 0.41 1dquA1 PRO 270 HD2 -0.25 0.09 0.11 -0.04 3.68 3.59 1dquA1 PRO 270 HD3 -0.29 0.42 -0.03 -0.04 3.65 3.71 1dquA1 ASP 271 H -0.15 -0.02 -0.66 -0.55 8.40 7.02 1dquA1 ASP 271 HA -0.06 0.24 0.82 -0.75 4.63 4.87 1dquA1 ASP 271 HB2 -0.08 0.00 -0.02 -0.04 2.71 2.57 1dquA1 ASP 271 HB3 -0.05 -0.00 0.10 -0.04 2.70 2.71 1dquA1 ILE 272 H -0.04 0.40 -0.20 -0.55 8.25 7.86 1dquA1 ILE 272 HA 0.03 0.20 1.13 -0.75 4.18 4.78 1dquA1 ILE 272 HB 0.00 -0.03 0.08 -0.04 1.89 1.90 1dquA1 ILE 272 HG12 0.24 0.18 -0.36 -0.04 1.49 1.51 1dquA1 ILE 272 HG13 -0.69 -0.00 -0.00 -0.04 1.21 0.47 1dquA1 ILE 272 HG23 -0.17 -0.03 -0.13 -0.04 0.93 0.56 1dquA1 ILE 272 HD13 -0.17 0.09 0.12 -0.04 0.88 0.88 1dquA1 GLN 273 H 0.16 0.06 0.13 -0.55 8.47 8.28 1dquA1 GLN 273 HA 0.14 0.06 0.38 -0.75 4.36 4.19 1dquA1 GLN 273 HB2 0.11 -0.03 0.14 -0.04 2.15 2.33 1dquA1 GLN 273 HB3 0.20 -0.02 0.02 -0.04 2.02 2.17 1dquA1 GLN 273 HG2 0.05 0.10 0.04 -0.04 2.40 2.54 1dquA1 GLN 273 HG3 0.06 -0.01 0.13 -0.04 2.39 2.53 1dquA1 GLN 273 HE21 0.04 -0.01 0.00 -0.04 6.97 6.96 1dquA1 GLN 273 HE22 0.06 0.02 0.03 -0.04 7.69 7.76 1dquA1 PRO 274 HA 0.14 0.13 0.65 -0.51 4.44 4.85 1dquA1 PRO 274 HB2 -0.03 -0.00 0.09 -0.04 2.28 2.30 1dquA1 PRO 274 HB3 0.07 0.02 0.16 -0.04 2.02 2.24 1dquA1 PRO 274 HG2 -0.00 -0.13 0.03 -0.04 2.03 1.88 1dquA1 PRO 274 HG3 0.04 0.07 0.09 -0.04 2.03 2.19 1dquA1 PRO 274 HD2 0.06 0.03 0.21 -0.04 3.68 3.94 1dquA1 PRO 274 HD3 0.09 0.18 0.24 -0.04 3.65 4.11 1dquA1 LEU 275 H -0.60 0.62 0.30 -0.55 8.37 8.13 1dquA1 LEU 275 HA -0.66 0.06 0.38 -0.75 4.35 3.38 1dquA1 LEU 275 HB2 -0.57 0.12 0.15 -0.04 1.64 1.30 1dquA1 LEU 275 HB3 -0.45 -0.07 -0.08 -0.04 1.64 0.99 1dquA1 LEU 275 HG -2.89 0.02 0.09 -0.04 1.64 -1.18 1dquA1 LEU 275 HD13 -0.79 0.08 0.13 -0.04 0.93 0.30 1dquA1 LEU 275 HD23 -0.39 -0.02 0.01 -0.04 0.89 0.45 1dquA1 ASN 276 H -0.21 0.21 -0.08 -0.55 8.53 7.90 1dquA1 ASN 276 HA -0.14 0.04 0.29 -0.75 4.76 4.20 1dquA1 ASN 276 HB2 -0.12 0.09 0.05 -0.04 2.88 2.86 1dquA1 ASN 276 HB3 -0.08 -0.06 0.00 -0.04 2.79 2.62 1dquA1 ASN 276 HD21 -0.10 0.08 0.02 -0.04 7.03 6.99 1dquA1 ASN 276 HD22 -0.12 -0.01 -0.05 -0.04 7.74 7.52 1dquA1 ASP 277 H -0.06 0.15 -0.18 -0.55 8.40 7.76 1dquA1 ASP 277 HA -0.03 0.03 0.40 -0.75 4.63 4.28 1dquA1 ASP 277 HB2 -0.01 0.04 -0.04 -0.04 2.71 2.67 1dquA1 ASP 277 HB3 -0.01 0.01 0.08 -0.04 2.70 2.74 1dquA1 LEU 278 H -0.05 0.26 -0.21 -0.55 8.37 7.82 1dquA1 LEU 278 HA -0.00 -0.03 0.34 -0.75 4.35 3.91 1dquA1 LEU 278 HB2 -0.09 0.13 0.18 -0.04 1.64 1.82 1dquA1 LEU 278 HB3 0.02 -0.05 0.02 -0.04 1.64 1.59 1dquA1 LEU 278 HG 0.07 -0.07 0.02 -0.04 1.64 1.62 1dquA1 LEU 278 HD13 -0.01 -0.06 0.07 -0.04 0.93 0.88 1dquA1 LEU 278 HD23 0.13 -0.03 -0.13 -0.04 0.89 0.82 1dquA1 MET 279 H -0.10 0.76 -0.02 -0.55 8.47 8.56 1dquA1 MET 279 HA -0.04 -0.02 0.29 -0.75 4.52 4.00 1dquA1 MET 279 HB2 -0.10 0.02 0.06 -0.04 2.15 2.09 1dquA1 MET 279 HB3 -0.07 -0.03 -0.05 -0.04 2.03 1.85 1dquA1 MET 279 HG2 -0.16 0.06 -0.08 -0.04 2.63 2.41 1dquA1 MET 279 HG3 -0.12 -0.06 -0.08 -0.04 2.56 2.25 1dquA1 MET 279 HE3 -0.04 -0.00 -0.13 -0.04 2.10 1.89 1dquA1 VAL 280 H -0.06 1.19 0.08 -0.55 8.24 8.89 1dquA1 VAL 280 HA -0.04 -0.06 0.34 -0.75 4.13 3.61 1dquA1 VAL 280 HB -0.04 0.03 0.37 -0.04 2.12 2.44 1dquA1 VAL 280 HG13 -0.02 -0.03 -0.15 -0.04 0.97 0.73 1dquA1 VAL 280 HG23 -0.05 0.03 -0.11 -0.04 0.95 0.78 1dquA1 MET 281 H -0.02 1.13 0.05 -0.55 8.47 9.08 1dquA1 MET 281 HA -0.01 -0.10 0.44 -0.75 4.52 4.10 1dquA1 MET 281 HB2 -0.00 0.19 0.26 -0.04 2.15 2.56 1dquA1 MET 281 HB3 -0.00 -0.08 0.03 -0.04 2.03 1.94 1dquA1 MET 281 HG2 0.00 -0.07 0.03 -0.04 2.63 2.55 1dquA1 MET 281 HG3 -0.01 -0.07 0.09 -0.04 2.56 2.54 1dquA1 MET 281 HE3 -0.01 0.01 -0.00 -0.04 2.10 2.06 1dquA1 ALA 282 H -0.01 0.57 0.03 -0.55 8.40 8.44 1dquA1 ALA 282 HA -0.00 -0.02 0.20 -0.75 4.34 3.76 1dquA1 ALA 282 HB3 -0.00 -0.01 0.01 -0.04 1.41 1.37 1dquA1 GLU 283 H -0.02 0.44 -0.63 -0.55 8.60 7.85 1dquA1 GLU 283 HA -0.01 0.06 0.44 -0.75 4.29 4.03 1dquA1 GLU 283 HB2 -0.02 0.22 0.22 -0.04 2.09 2.47 1dquA1 GLU 283 HB3 -0.02 -0.13 -0.00 -0.04 1.99 1.80 1dquA1 GLU 283 HG2 -0.02 0.05 0.04 -0.04 2.34 2.37 1dquA1 GLU 283 HG3 -0.03 -0.05 -0.07 -0.04 2.34 2.15 1dquA1 GLN 284 H -0.01 0.48 0.19 -0.55 8.47 8.59 1dquA1 GLN 284 HA -0.01 -0.07 0.42 -0.75 4.36 3.95 1dquA1 GLN 284 HB2 -0.01 -0.14 0.26 -0.04 2.15 2.22 1dquA1 GLN 284 HB3 -0.01 -0.12 0.10 -0.04 2.02 1.95 1dquA1 GLN 284 HG2 -0.01 0.06 0.16 -0.04 2.40 2.56 1dquA1 GLN 284 HG3 -0.01 -0.12 0.03 -0.04 2.39 2.25 1dquA1 GLN 284 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 1dquA1 GLN 284 HE22 -0.01 -0.06 -0.01 -0.04 7.69 7.58 1dquA1 ALA 285 H -0.00 0.44 -0.03 -0.55 8.40 8.26 1dquA1 ALA 285 HA -0.00 0.04 0.57 -0.75 4.34 4.19 1dquA1 ALA 285 HB3 0.00 -0.04 0.02 -0.04 1.41 1.35 1dquA1 GLY 286 H -0.00 0.29 0.13 -0.55 8.43 8.30 1dquA1 GLY 286 HA2 -0.00 -0.03 0.29 -0.51 4.01 3.76 1dquA1 GLY 286 HA3 0.00 -0.20 0.42 -0.51 4.01 3.73 1dquA1 LYS 287 H 0.00 -0.02 0.19 -0.55 8.42 8.04 1dquA1 LYS 287 HA 0.00 -0.17 0.35 -0.75 4.32 3.75 1dquA1 LYS 287 HB2 0.00 0.44 -0.34 -0.04 1.87 1.93 1dquA1 LYS 287 HB3 0.00 -0.17 0.00 -0.04 1.79 1.58 1dquA1 LYS 287 HG2 0.01 -0.00 -0.06 -0.04 1.46 1.37 1dquA1 LYS 287 HG3 0.01 -0.15 0.02 -0.04 1.46 1.29 1dquA1 LYS 287 HD2 0.00 0.45 0.05 -0.04 1.69 2.15 1dquA1 LYS 287 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 1dquA1 LYS 287 HE2 0.01 -0.11 0.09 -0.04 2.99 2.93 1dquA1 LYS 287 HE3 0.00 -0.10 0.22 -0.04 2.99 3.07 1dquA1 ASN 288 H 0.00 0.01 -0.00 -0.55 8.53 7.99 1dquA1 ASN 288 HA -0.00 0.13 0.21 -0.75 4.76 4.34 1dquA1 ASN 288 HB2 0.00 -0.01 0.14 -0.04 2.88 2.98 1dquA1 ASN 288 HB3 0.00 -0.62 0.23 -0.04 2.79 2.36 1dquA1 ASN 288 HD21 0.00 0.07 0.02 -0.04 7.03 7.08 1dquA1 ASN 288 HD22 0.00 -0.13 0.06 -0.04 7.74 7.63 1dquA1 GLY 289 H 0.00 -0.18 0.09 -0.55 8.43 7.80 1dquA1 GLY 289 HA2 -0.00 0.33 0.83 -0.51 4.01 4.65 1dquA1 GLY 289 HA3 0.00 0.01 0.36 -0.51 4.01 3.88 1dquA1 ALA 290 H 0.00 0.06 0.15 -0.55 8.40 8.07 1dquA1 ALA 290 HA 0.01 0.10 0.33 -0.75 4.34 4.03 1dquA1 ALA 290 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1dquA1 GLU 291 H 0.01 0.10 -0.06 -0.55 8.60 8.10 1dquA1 GLU 291 HA 0.01 0.03 0.30 -0.75 4.29 3.88 1dquA1 GLU 291 HB2 0.01 -0.14 -0.10 -0.04 2.09 1.82 1dquA1 GLU 291 HB3 0.01 0.24 -0.14 -0.04 1.99 2.06 1dquA1 GLU 291 HG2 0.01 0.12 -0.00 -0.04 2.34 2.43 1dquA1 GLU 291 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 1dquA1 LEU 292 H 0.00 0.11 -0.84 -0.55 8.37 7.11 1dquA1 LEU 292 HA 0.00 -0.02 0.24 -0.75 4.35 3.82 1dquA1 LEU 292 HB2 -0.00 0.56 0.29 -0.04 1.64 2.45 1dquA1 LEU 292 HB3 -0.01 -0.13 0.03 -0.04 1.64 1.49 1dquA1 LEU 292 HG -0.00 0.14 -0.12 -0.04 1.64 1.62 1dquA1 LEU 292 HD13 -0.01 -0.07 0.11 -0.04 0.93 0.91 1dquA1 LEU 292 HD23 -0.02 -0.03 -0.07 -0.04 0.89 0.74 1dquA1 GLN 293 H 0.01 0.32 0.21 -0.55 8.47 8.46 1dquA1 GLN 293 HA 0.01 -0.02 0.35 -0.75 4.36 3.95 1dquA1 GLN 293 HB2 0.01 -0.00 0.12 -0.04 2.15 2.24 1dquA1 GLN 293 HB3 0.02 -0.05 0.02 -0.04 2.02 1.96 1dquA1 GLN 293 HG2 0.01 0.02 0.03 -0.04 2.40 2.41 1dquA1 GLN 293 HG3 0.02 -0.01 0.01 -0.04 2.39 2.36 1dquA1 GLN 293 HE21 0.04 -0.00 0.00 -0.04 6.97 6.97 1dquA1 GLN 293 HE22 0.03 -0.00 -0.04 -0.04 7.69 7.63 1dquA1 ALA 294 H 0.02 0.35 -0.51 -0.55 8.40 7.72 1dquA1 ALA 294 HA 0.03 -0.04 0.30 -0.75 4.34 3.88 1dquA1 ALA 294 HB3 0.02 0.01 0.05 -0.04 1.41 1.46 1dquA1 ILE 295 H 0.03 1.04 0.15 -0.55 8.25 8.93 1dquA1 ILE 295 HA 0.08 -0.09 0.39 -0.75 4.18 3.80 1dquA1 ILE 295 HB 0.03 0.13 0.02 -0.04 1.89 2.03 1dquA1 ILE 295 HG12 0.03 -0.02 -0.04 -0.04 1.49 1.42 1dquA1 ILE 295 HG13 0.04 -0.11 0.03 -0.04 1.21 1.13 1dquA1 ILE 295 HG23 0.07 -0.02 -0.01 -0.04 0.93 0.93 1dquA1 ILE 295 HD13 0.02 0.78 -0.25 -0.04 0.88 1.39 1dquA1 GLU 296 H 0.05 0.56 -0.50 -0.55 8.60 8.17 1dquA1 GLU 296 HA 0.08 0.01 0.56 -0.75 4.29 4.19 1dquA1 GLU 296 HB2 -0.01 -0.07 0.03 -0.04 2.09 1.99 1dquA1 GLU 296 HB3 0.03 0.14 0.18 -0.04 1.99 2.30 1dquA1 GLU 296 HG2 0.05 0.00 -0.14 -0.04 2.34 2.21 1dquA1 GLU 296 HG3 0.08 -0.05 -0.18 -0.04 2.34 2.15 1dquA1 ASP 297 H 0.07 0.76 0.19 -0.55 8.40 8.88 1dquA1 ASP 297 HA 0.10 -0.00 0.36 -0.75 4.63 4.33 1dquA1 ASP 297 HB2 0.05 0.03 0.09 -0.04 2.71 2.84 1dquA1 ASP 297 HB3 0.05 -0.07 0.06 -0.04 2.70 2.70 1dquA1 GLU 298 H 0.10 0.55 -0.16 -0.55 8.60 8.53 1dquA1 GLU 298 HA 0.04 0.08 0.60 -0.75 4.29 4.26 1dquA1 GLU 298 HB2 0.04 -0.02 0.06 -0.04 2.09 2.12 1dquA1 GLU 298 HB3 0.08 0.09 0.10 -0.04 1.99 2.21 1dquA1 GLU 298 HG2 0.08 0.09 -0.28 -0.04 2.34 2.18 1dquA1 GLU 298 HG3 0.01 -0.04 -0.13 -0.04 2.34 2.14 1dquA1 TRP 299 H 0.26 0.47 -0.07 -0.55 7.97 8.08 1dquA1 TRP 299 HA 0.01 -0.05 0.26 -0.75 4.62 4.08 1dquA1 TRP 299 HB2 0.01 0.07 0.22 -0.04 3.23 3.48 1dquA1 TRP 299 HB3 0.01 0.11 0.15 -0.04 3.23 3.46 1dquA1 TRP 299 HD1 0.01 -0.06 0.01 -0.04 7.22 7.14 1dquA1 TRP 299 HE1 0.02 0.93 0.06 -0.04 10.20 11.17 1dquA1 TRP 299 HE3 0.02 0.13 -0.79 -0.04 7.59 6.91 1dquA1 TRP 299 HZ2 0.04 -0.01 0.00 -0.04 7.44 7.43 1dquA1 TRP 299 HZ3 0.03 -0.00 0.01 -0.04 7.13 7.12 1dquA1 TRP 299 HH2 0.03 -0.11 -0.17 -0.04 7.19 6.90 1dquA1 LEU 300 H 0.26 0.24 -0.93 -0.55 8.37 7.39 1dquA1 LEU 300 HA 0.25 0.06 0.74 -0.75 4.35 4.65 1dquA1 LEU 300 HB2 0.19 0.11 0.04 -0.04 1.64 1.94 1dquA1 LEU 300 HB3 0.19 -0.07 -0.03 -0.04 1.64 1.69 1dquA1 LEU 300 HG 0.42 0.17 -0.03 -0.04 1.64 2.16 1dquA1 LEU 300 HD13 0.14 -0.03 -0.07 -0.04 0.93 0.92 1dquA1 LEU 300 HD23 0.63 -0.00 -0.00 -0.04 0.89 1.47 1dquA1 ALA 301 H 0.03 0.52 0.10 -0.55 8.40 8.50 1dquA1 ALA 301 HA -0.01 0.05 0.62 -0.75 4.34 4.24 1dquA1 ALA 301 HB3 0.00 -0.01 0.20 -0.04 1.41 1.56 1dquA1 LYS 302 H -0.20 0.25 -0.38 -0.55 8.42 7.53 1dquA1 LYS 302 HA -0.13 0.17 0.77 -0.75 4.32 4.38 1dquA1 LYS 302 HB2 -0.26 0.03 -0.04 -0.04 1.87 1.56 1dquA1 LYS 302 HB3 -0.27 -0.01 -0.09 -0.04 1.79 1.38 1dquA1 LYS 302 HG2 -0.09 0.03 -0.03 -0.04 1.46 1.32 1dquA1 LYS 302 HG3 -0.08 -0.02 -0.11 -0.04 1.46 1.20 1dquA1 LYS 302 HD2 -0.12 0.00 -0.07 -0.04 1.69 1.46 1dquA1 LYS 302 HD3 -0.08 -0.00 -0.04 -0.04 1.68 1.51 1dquA1 LYS 302 HE2 -0.04 -0.01 -0.04 -0.04 2.99 2.86 1dquA1 LYS 302 HE3 -0.04 -0.02 -0.07 -0.04 2.99 2.82 1dquA1 ALA 303 H -0.73 0.32 -0.13 -0.55 8.40 7.31 1dquA1 ALA 303 HA -0.39 0.00 0.20 -0.75 4.34 3.40 1dquA1 ALA 303 HB3 -1.16 0.00 0.16 -0.04 1.41 0.37 1dquA1 GLY 304 H -0.15 0.18 -0.90 -0.55 8.43 7.01 1dquA1 GLY 304 HA2 -0.04 0.01 0.30 -0.51 4.01 3.78 1dquA1 GLY 304 HA3 -0.05 0.02 0.31 -0.51 4.01 3.78 1dquA1 LEU 305 H 0.01 0.13 0.04 -0.55 8.37 8.01 1dquA1 LEU 305 HA 0.04 0.31 0.95 -0.75 4.35 4.90 1dquA1 LEU 305 HB2 0.07 -0.03 0.06 -0.04 1.64 1.70 1dquA1 LEU 305 HB3 0.10 -0.03 -0.05 -0.04 1.64 1.61 1dquA1 LEU 305 HG 0.15 -0.04 -0.24 -0.04 1.64 1.47 1dquA1 LEU 305 HD13 0.06 0.23 -0.28 -0.04 0.93 0.90 1dquA1 LEU 305 HD23 0.21 0.00 -0.08 -0.04 0.89 0.98 1dquA1 LYS 306 H 0.13 0.40 0.28 -0.55 8.42 8.68 1dquA1 LYS 306 HA 0.10 0.15 0.45 -0.75 4.32 4.27 1dquA1 LYS 306 HB2 0.12 -0.27 0.01 -0.04 1.87 1.69 1dquA1 LYS 306 HB3 0.07 0.12 0.04 -0.04 1.79 1.99 1dquA1 LYS 306 HG2 0.10 -0.11 -0.59 -0.04 1.46 0.82 1dquA1 LYS 306 HG3 0.12 -0.06 -0.18 -0.04 1.46 1.30 1dquA1 LYS 306 HD2 0.04 0.12 -0.29 -0.04 1.69 1.52 1dquA1 LYS 306 HD3 0.04 0.09 -0.46 -0.04 1.68 1.31 1dquA1 LYS 306 HE2 0.02 0.04 -0.11 -0.04 2.99 2.90 1dquA1 LYS 306 HE3 0.04 0.02 -0.10 -0.04 2.99 2.91 1dquA1 LEU 307 H 0.13 0.12 0.01 -0.55 8.37 8.08 1dquA1 LEU 307 HA 0.36 0.39 1.02 -0.75 4.35 5.38 1dquA1 LEU 307 HB2 0.05 -0.07 0.08 -0.04 1.64 1.66 1dquA1 LEU 307 HB3 0.05 0.13 0.11 -0.04 1.64 1.89 1dquA1 LEU 307 HG 0.12 0.09 -0.50 -0.04 1.64 1.31 1dquA1 LEU 307 HD13 0.08 -0.08 -0.34 -0.04 0.93 0.55 1dquA1 LEU 307 HD23 -0.08 0.10 -0.00 -0.04 0.89 0.87 1dquA1 PHE 308 H 0.62 0.23 -0.22 -0.55 8.34 8.42 1dquA1 PHE 308 HA -0.13 0.05 0.31 -0.75 4.62 4.09 1dquA1 PHE 308 HB2 -1.21 0.04 -0.10 -0.04 3.15 1.84 1dquA1 PHE 308 HB3 -0.28 0.04 0.09 -0.04 3.06 2.88 1dquA1 PHE 308 HD2 -0.46 0.01 -0.07 -0.04 7.28 6.72 1dquA1 PHE 308 HE2 -0.09 0.04 -0.23 -0.04 7.38 7.06 1dquA1 PHE 308 HZ -0.16 0.05 -0.11 -0.04 7.32 7.06 1dquA1 ASN 309 H 0.24 0.28 0.34 -0.55 8.53 8.85 1dquA1 ASN 309 HA 0.21 -0.00 0.25 -0.75 4.76 4.46 1dquA1 ASN 309 HB2 0.05 0.13 0.15 -0.04 2.88 3.17 1dquA1 ASN 309 HB3 0.06 0.00 -0.03 -0.04 2.79 2.78 1dquA1 ASN 309 HD21 -0.07 0.04 -0.00 -0.04 7.03 6.96 1dquA1 ASN 309 HD22 -0.04 0.02 0.04 -0.04 7.74 7.71 1dquA1 ASP 310 H 0.04 -0.02 -1.11 -0.55 8.40 6.77 1dquA1 ASP 310 HA 0.00 0.12 0.42 -0.75 4.63 4.41 1dquA1 ASP 310 HB2 0.06 -0.35 0.01 -0.04 2.71 2.39 1dquA1 ASP 310 HB3 0.03 0.08 -0.06 -0.04 2.70 2.70 1dquA1 ALA 311 H 0.03 -0.13 -0.15 -0.55 8.40 7.61 1dquA1 ALA 311 HA -0.01 0.05 0.31 -0.75 4.34 3.93 1dquA1 ALA 311 HB3 -0.00 -0.03 0.07 -0.04 1.41 1.41 1dquA1 VAL 312 H -0.46 0.25 -0.28 -0.55 8.24 7.21 1dquA1 VAL 312 HA -0.36 -0.03 0.21 -0.75 4.13 3.19 1dquA1 VAL 312 HB -0.63 0.01 -0.24 -0.04 2.12 1.21 1dquA1 VAL 312 HG13 -0.96 0.02 -0.26 -0.04 0.97 -0.27 1dquA1 VAL 312 HG23 -0.91 -0.02 -0.09 -0.04 0.95 -0.10 1dquA1 VAL 313 H -0.12 0.29 -0.78 -0.55 8.24 7.08 1dquA1 VAL 313 HA -0.08 -0.04 0.40 -0.75 4.13 3.66 1dquA1 VAL 313 HB -0.03 0.11 0.27 -0.04 2.12 2.44 1dquA1 VAL 313 HG13 -0.01 -0.03 -0.23 -0.04 0.97 0.65 1dquA1 VAL 313 HG23 0.03 0.01 0.04 -0.04 0.95 0.99 1dquA1 ASP 314 H -0.05 0.88 0.15 -0.55 8.40 8.83 1dquA1 ASP 314 HA -0.03 -0.06 0.34 -0.75 4.63 4.14 1dquA1 ASP 314 HB2 -0.04 0.19 0.28 -0.04 2.71 3.10 1dquA1 ASP 314 HB3 -0.02 -0.03 0.01 -0.04 2.70 2.62 1dquA1 ALA 315 H -0.08 0.47 -0.16 -0.55 8.40 8.09 1dquA1 ALA 315 HA -0.05 -0.05 0.17 -0.75 4.34 3.66 1dquA1 ALA 315 HB3 -0.11 0.04 -0.02 -0.04 1.41 1.28 1dquA1 ILE 316 H -0.10 0.36 -0.11 -0.55 8.25 7.85 1dquA1 ILE 316 HA -0.06 -0.04 0.34 -0.75 4.18 3.66 1dquA1 ILE 316 HB -0.05 0.08 0.20 -0.04 1.89 2.09 1dquA1 ILE 316 HG12 -0.08 -0.01 0.09 -0.04 1.49 1.45 1dquA1 ILE 316 HG13 -0.06 -0.09 0.01 -0.04 1.21 1.03 1dquA1 ILE 316 HG23 -0.03 -0.04 -0.15 -0.04 0.93 0.68 1dquA1 ILE 316 HD13 -0.13 -0.00 0.07 -0.04 0.88 0.78 1dquA1 ASN 317 H -0.04 0.53 0.07 -0.55 8.53 8.54 1dquA1 ASN 317 HA -0.02 -0.07 0.44 -0.75 4.76 4.36 1dquA1 ASN 317 HB2 -0.02 0.18 0.16 -0.04 2.88 3.15 1dquA1 ASN 317 HB3 -0.02 -0.08 0.10 -0.04 2.79 2.75 1dquA1 ASN 317 HD21 -0.01 -0.09 -0.01 -0.04 7.03 6.88 1dquA1 ASN 317 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.66 1dquA1 ASN 318 H -0.03 0.61 -0.53 -0.55 8.53 8.03 1dquA1 ASN 318 HA -0.02 0.12 0.90 -0.75 4.76 5.01 1dquA1 ASN 318 HB2 -0.03 0.05 -0.05 -0.04 2.88 2.81 1dquA1 ASN 318 HB3 -0.02 -0.07 0.14 -0.04 2.79 2.80 1dquA1 ASN 318 HD21 -0.01 -0.07 -0.12 -0.04 7.03 6.78 1dquA1 ASN 318 HD22 -0.02 -0.03 -0.56 -0.04 7.74 7.09 1dquA1 SER 319 H -0.03 0.71 0.14 -0.55 8.46 8.74 1dquA1 SER 319 HA -0.02 0.15 0.96 -0.75 4.49 4.82 1dquA1 SER 319 HB2 -0.03 0.03 0.04 -0.04 3.95 3.95 1dquA1 SER 319 HB3 -0.03 0.09 0.24 -0.04 3.93 4.19 1dquA1 PRO 320 HA -0.01 0.07 0.37 -0.51 4.44 4.35 1dquA1 PRO 320 HB2 -0.01 -0.01 0.11 -0.04 2.28 2.32 1dquA1 PRO 320 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 1dquA1 PRO 320 HG2 -0.01 0.02 -0.06 -0.04 2.03 1.94 1dquA1 PRO 320 HG3 -0.01 0.03 0.08 -0.04 2.03 2.08 1dquA1 PRO 320 HD2 -0.02 0.17 -0.05 -0.04 3.68 3.74 1dquA1 PRO 320 HD3 -0.02 0.17 0.27 -0.04 3.65 4.03 1dquA1 LEU 321 H -0.02 -0.20 -1.37 -0.55 8.37 6.23 1dquA1 LEU 321 HA -0.01 0.07 0.47 -0.75 4.35 4.12 1dquA1 LEU 321 HB2 -0.02 0.01 0.05 -0.04 1.64 1.64 1dquA1 LEU 321 HB3 -0.02 -0.00 -0.11 -0.04 1.64 1.46 1dquA1 LEU 321 HG -0.02 -0.05 0.05 -0.04 1.64 1.57 1dquA1 LEU 321 HD13 -0.03 0.06 0.07 -0.04 0.93 0.98 1dquA1 LEU 321 HD23 -0.02 0.01 0.05 -0.04 0.89 0.89 1dquA1 PRO 322 HA -0.01 0.10 0.75 -0.51 4.44 4.77 1dquA1 PRO 322 HB2 -0.01 -0.05 0.01 -0.04 2.28 2.19 1dquA1 PRO 322 HB3 -0.01 0.07 0.05 -0.04 2.02 2.09 1dquA1 PRO 322 HG2 -0.01 0.00 0.05 -0.04 2.03 2.04 1dquA1 PRO 322 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 1dquA1 PRO 322 HD2 -0.01 0.09 0.26 -0.04 3.68 3.97 1dquA1 PRO 322 HD3 -0.01 0.28 0.29 -0.04 3.65 4.17 1dquA1 ASN 323 H -0.01 0.10 0.15 -0.55 8.53 8.23 1dquA1 ASN 323 HA -0.00 -0.03 0.31 -0.75 4.76 4.28 1dquA1 ASN 323 HB2 -0.01 0.43 0.39 -0.04 2.88 3.65 1dquA1 ASN 323 HB3 -0.00 -0.11 0.21 -0.04 2.79 2.85 1dquA1 ASN 323 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.98 1dquA1 ASN 323 HD22 -0.00 -0.05 0.02 -0.04 7.74 7.67 1dquA1 LYS 324 H -0.01 0.13 -0.05 -0.55 8.42 7.93 1dquA1 LYS 324 HA -0.01 0.13 0.21 -0.75 4.32 3.90 1dquA1 LYS 324 HB2 -0.01 -0.08 0.14 -0.04 1.87 1.88 1dquA1 LYS 324 HB3 -0.01 0.01 -0.00 -0.04 1.79 1.75 1dquA1 LYS 324 HG2 -0.02 0.03 -0.13 -0.04 1.46 1.30 1dquA1 LYS 324 HG3 -0.02 0.08 -0.11 -0.04 1.46 1.37 1dquA1 LYS 324 HD2 -0.01 -0.20 0.08 -0.04 1.69 1.52 1dquA1 LYS 324 HD3 -0.01 -0.01 0.05 -0.04 1.68 1.67 1dquA1 LYS 324 HE2 -0.02 0.21 0.05 -0.04 2.99 3.19 1dquA1 LYS 324 HE3 -0.01 -0.12 0.11 -0.04 2.99 2.93 1dquA1 LYS 325 H -0.00 0.11 -0.05 -0.55 8.42 7.93 1dquA1 LYS 325 HA 0.00 0.01 0.26 -0.75 4.32 3.84 1dquA1 LYS 325 HB2 -0.00 -0.05 0.05 -0.04 1.87 1.83 1dquA1 LYS 325 HB3 0.00 0.07 -0.05 -0.04 1.79 1.76 1dquA1 LYS 325 HG2 0.00 0.01 0.03 -0.04 1.46 1.46 1dquA1 LYS 325 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.46 1dquA1 LYS 325 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 1dquA1 LYS 325 HD3 -0.00 0.01 0.00 -0.04 1.68 1.64 1dquA1 LYS 325 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1dquA1 LYS 325 HE3 0.00 0.00 -0.07 -0.04 2.99 2.88 1dquA1 ALA 326 H 0.00 0.05 -0.28 -0.55 8.40 7.63 1dquA1 ALA 326 HA 0.00 -0.04 0.36 -0.75 4.34 3.91 1dquA1 ALA 326 HB3 0.00 0.04 0.11 -0.04 1.41 1.53 1dquA1 ALA 327 H 0.00 0.47 -0.08 -0.55 8.40 8.24 1dquA1 ALA 327 HA 0.01 -0.05 0.36 -0.75 4.34 3.91 1dquA1 ALA 327 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.43 1dquA1 ILE 328 H 0.01 0.19 -0.05 -0.55 8.25 7.84 1dquA1 ILE 328 HA 0.07 -0.03 0.29 -0.75 4.18 3.75 1dquA1 ILE 328 HB 0.02 -0.00 -0.02 -0.04 1.89 1.84 1dquA1 ILE 328 HG12 0.00 -0.03 -0.06 -0.04 1.49 1.36 1dquA1 ILE 328 HG13 0.01 0.01 0.03 -0.04 1.21 1.22 1dquA1 ILE 328 HG23 0.03 0.00 -0.25 -0.04 0.93 0.68 1dquA1 ILE 328 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.71 1dquA1 GLU 329 H 0.02 0.54 -0.39 -0.55 8.60 8.22 1dquA1 GLU 329 HA 0.01 -0.10 0.35 -0.75 4.29 3.79 1dquA1 GLU 329 HB2 0.01 0.22 0.20 -0.04 2.09 2.48 1dquA1 GLU 329 HB3 0.00 -0.08 0.04 -0.04 1.99 1.90 1dquA1 GLU 329 HG2 0.00 -0.08 0.00 -0.04 2.34 2.22 1dquA1 GLU 329 HG3 0.01 0.15 0.00 -0.04 2.34 2.46 1dquA1 LYS 330 H 0.02 0.57 0.17 -0.55 8.42 8.62 1dquA1 LYS 330 HA 0.01 -0.10 0.37 -0.75 4.32 3.84 1dquA1 LYS 330 HB2 0.03 0.21 0.26 -0.04 1.87 2.32 1dquA1 LYS 330 HB3 0.05 -0.07 0.14 -0.04 1.79 1.86 1dquA1 LYS 330 HG2 0.01 -0.07 0.08 -0.04 1.46 1.44 1dquA1 LYS 330 HG3 0.01 0.01 0.08 -0.04 1.46 1.51 1dquA1 LYS 330 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1dquA1 LYS 330 HD3 0.02 0.01 0.00 -0.04 1.68 1.68 1dquA1 LYS 330 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 1dquA1 LYS 330 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 1dquA1 TYR 331 H 0.14 0.19 -0.12 -0.55 8.29 7.95 1dquA1 TYR 331 HA -0.01 -0.12 0.24 -0.75 4.56 3.91 1dquA1 TYR 331 HB2 -0.03 -0.04 -0.01 -0.04 3.06 2.94 1dquA1 TYR 331 HB3 -0.03 0.17 0.09 -0.04 2.98 3.17 1dquA1 TYR 331 HD2 -0.03 0.01 -0.08 -0.04 7.15 7.01 1dquA1 TYR 331 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 1dquA1 LEU 332 H 0.06 0.94 0.10 -0.55 8.37 8.93 1dquA1 LEU 332 HA -0.30 -0.16 0.35 -0.75 4.35 3.49 1dquA1 LEU 332 HB2 -0.02 0.07 0.18 -0.04 1.64 1.83 1dquA1 LEU 332 HB3 -0.06 -0.10 -0.01 -0.04 1.64 1.43 1dquA1 LEU 332 HG 0.05 0.07 -0.07 -0.04 1.64 1.65 1dquA1 LEU 332 HD13 -0.00 -0.03 -0.06 -0.04 0.93 0.79 1dquA1 LEU 332 HD23 -0.04 -0.03 -0.00 -0.04 0.89 0.78 1dquA1 THR 333 H -0.05 1.01 0.10 -0.55 8.28 8.80 1dquA1 THR 333 HA -0.06 -0.07 0.44 -0.75 4.39 3.96 1dquA1 THR 333 HB -0.02 0.08 0.06 -0.04 4.32 4.39 1dquA1 THR 333 HG23 -0.02 -0.02 -0.16 -0.04 1.22 0.97 1dquA1 GLN 334 H -0.04 0.47 0.09 -0.55 8.47 8.44 1dquA1 GLN 334 HA -0.03 -0.03 0.38 -0.75 4.36 3.92 1dquA1 GLN 334 HB2 -0.01 0.08 -0.01 -0.04 2.15 2.17 1dquA1 GLN 334 HB3 -0.02 -0.05 -0.08 -0.04 2.02 1.83 1dquA1 GLN 334 HG2 -0.00 -0.04 -0.01 -0.04 2.40 2.31 1dquA1 GLN 334 HG3 -0.01 -0.01 0.05 -0.04 2.39 2.38 1dquA1 GLN 334 HE21 0.02 -0.00 -0.04 -0.04 6.97 6.91 1dquA1 GLN 334 HE22 0.02 -0.02 -0.05 -0.04 7.69 7.60 1dquA1 SER 335 H -0.19 0.63 -0.18 -0.55 8.46 8.18 1dquA1 SER 335 HA -0.09 -0.03 0.39 -0.75 4.49 4.01 1dquA1 SER 335 HB2 -0.18 -0.20 0.11 -0.04 3.95 3.65 1dquA1 SER 335 HB3 -0.41 0.04 0.08 -0.04 3.93 3.60 1dquA1 LYS 336 H -0.09 0.56 -0.23 -0.55 8.42 8.11 1dquA1 LYS 336 HA -0.06 -0.09 0.46 -0.75 4.32 3.87 1dquA1 LYS 336 HB2 -0.05 0.22 0.23 -0.04 1.87 2.23 1dquA1 LYS 336 HB3 -0.03 -0.03 0.12 -0.04 1.79 1.80 1dquA1 LYS 336 HG2 -0.02 -0.03 -0.01 -0.04 1.46 1.35 1dquA1 LYS 336 HG3 -0.03 -0.06 0.10 -0.04 1.46 1.42 1dquA1 LYS 336 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.63 1dquA1 LYS 336 HD3 -0.02 -0.05 0.02 -0.04 1.68 1.58 1dquA1 LYS 336 HE2 -0.04 -0.08 -0.00 -0.04 2.99 2.84 1dquA1 LYS 336 HE3 -0.05 0.20 0.10 -0.04 2.99 3.20 1dquA1 GLY 337 H -0.01 0.06 0.27 -0.55 8.43 8.20 1dquA1 GLY 337 HA2 0.03 -0.06 0.39 -0.51 4.01 3.86 1dquA1 GLY 337 HA3 0.01 0.09 0.51 -0.51 4.01 4.11 1dquA1 LYS 338 H -0.04 0.68 -0.17 -0.55 8.42 8.34 1dquA1 LYS 338 HA -0.05 0.07 0.59 -0.75 4.32 4.18 1dquA1 LYS 338 HB2 -0.05 0.10 0.14 -0.04 1.87 2.02 1dquA1 LYS 338 HB3 -0.06 -0.20 0.14 -0.04 1.79 1.63 1dquA1 LYS 338 HG2 -0.03 -0.01 -0.01 -0.04 1.46 1.36 1dquA1 LYS 338 HG3 -0.04 -0.08 0.02 -0.04 1.46 1.31 1dquA1 LYS 338 HD2 -0.03 -0.25 -0.38 -0.04 1.69 0.99 1dquA1 LYS 338 HD3 -0.04 0.15 -0.29 -0.04 1.68 1.46 1dquA1 LYS 338 HE2 -0.02 -0.14 -0.02 -0.04 2.99 2.77 1dquA1 LYS 338 HE3 -0.01 -0.05 -0.04 -0.04 2.99 2.85 1dquA1 SER 339 H -0.16 0.06 0.18 -0.55 8.46 8.00 1dquA1 SER 339 HA -0.04 0.22 0.56 -0.75 4.49 4.48 1dquA1 SER 339 HB2 -0.21 -0.25 -0.02 -0.04 3.95 3.43 1dquA1 SER 339 HB3 -0.35 0.05 0.18 -0.04 3.93 3.77 1dquA1 ASN 340 H -0.51 0.16 0.18 -0.55 8.53 7.81 1dquA1 ASN 340 HA -0.44 0.15 0.40 -0.75 4.76 4.11 1dquA1 ASN 340 HB2 -0.48 0.08 0.13 -0.04 2.88 2.57 1dquA1 ASN 340 HB3 -0.55 -0.13 0.19 -0.04 2.79 2.26 1dquA1 ASN 340 HD21 -1.67 -0.00 -0.07 -0.04 7.03 5.25 1dquA1 ASN 340 HD22 -0.79 0.04 -0.03 -0.04 7.74 6.92 1dquA1 LEU 341 H -0.31 0.10 0.05 -0.55 8.37 7.66 1dquA1 LEU 341 HA -0.23 0.09 0.29 -0.75 4.35 3.74 1dquA1 LEU 341 HB2 -0.11 -0.08 0.08 -0.04 1.64 1.48 1dquA1 LEU 341 HB3 -0.09 0.09 -0.03 -0.04 1.64 1.57 1dquA1 LEU 341 HG -0.10 -0.04 0.07 -0.04 1.64 1.52 1dquA1 LEU 341 HD13 -0.03 0.02 0.01 -0.04 0.93 0.89 1dquA1 LEU 341 HD23 -0.17 0.01 0.03 -0.04 0.89 0.71 1dquA1 GLU 342 H -0.16 -0.12 -0.92 -0.55 8.60 6.85 1dquA1 GLU 342 HA -0.06 0.05 0.31 -0.75 4.29 3.84 1dquA1 GLU 342 HB2 -0.11 0.29 0.08 -0.04 2.09 2.32 1dquA1 GLU 342 HB3 -0.05 0.07 0.01 -0.04 1.99 1.98 1dquA1 GLU 342 HG2 -0.06 0.02 -0.02 -0.04 2.34 2.24 1dquA1 GLU 342 HG3 -0.12 -0.14 0.06 -0.04 2.34 2.09 1dquA1 ALA 343 H -0.07 0.60 0.10 -0.55 8.40 8.48 1dquA1 ALA 343 HA 0.16 -0.01 0.36 -0.75 4.34 4.11 1dquA1 ALA 343 HB3 0.16 0.01 0.08 -0.04 1.41 1.62 1dquA1 ARG 344 H -0.22 0.69 -0.48 -0.55 8.46 7.90 1dquA1 ARG 344 HA 0.52 -0.12 0.26 -0.75 4.34 4.25 1dquA1 ARG 344 HB2 -0.16 0.38 0.04 -0.04 1.90 2.12 1dquA1 ARG 344 HB3 -0.04 -0.05 -0.03 -0.04 1.80 1.63 1dquA1 ARG 344 HG2 -0.33 -0.07 -0.04 -0.04 1.67 1.19 1dquA1 ARG 344 HG3 -0.74 -0.04 -0.25 -0.04 1.67 0.59 1dquA1 ARG 344 HD2 -0.26 -0.03 -0.06 -0.04 3.22 2.83 1dquA1 ARG 344 HD3 -0.12 0.03 -0.02 -0.04 3.22 3.07 1dquA1 ALA 345 H 0.01 1.38 -0.01 -0.55 8.40 9.23 1dquA1 ALA 345 HA 0.01 -0.02 0.53 -0.75 4.34 4.11 1dquA1 ALA 345 HB3 0.00 -0.04 0.10 -0.04 1.41 1.42 1dquA1 ILE 346 H 0.08 0.21 -0.04 -0.55 8.25 7.95 1dquA1 ILE 346 HA 0.06 -0.01 0.30 -0.75 4.18 3.78 1dquA1 ILE 346 HB 0.28 0.07 0.13 -0.04 1.89 2.33 1dquA1 ILE 346 HG12 0.05 0.03 -0.07 -0.04 1.49 1.46 1dquA1 ILE 346 HG13 0.05 -0.03 -0.02 -0.04 1.21 1.17 1dquA1 ILE 346 HG23 0.22 0.00 -0.16 -0.04 0.93 0.95 1dquA1 ILE 346 HD13 0.04 0.02 -0.20 -0.04 0.88 0.70 1dquA1 ALA 347 H 0.13 0.72 -0.24 -0.55 8.40 8.46 1dquA1 ALA 347 HA -0.34 -0.06 0.26 -0.75 4.34 3.44 1dquA1 ALA 347 HB3 -0.11 0.06 0.04 -0.04 1.41 1.36 1dquA1 LYS 348 H -0.03 0.32 0.00 -0.55 8.42 8.16 1dquA1 LYS 348 HA -0.05 0.04 0.38 -0.75 4.32 3.94 1dquA1 LYS 348 HB2 -0.01 0.11 0.22 -0.04 1.87 2.16 1dquA1 LYS 348 HB3 -0.01 -0.05 0.06 -0.04 1.79 1.75 1dquA1 LYS 348 HG2 -0.01 -0.03 -0.28 -0.04 1.46 1.10 1dquA1 LYS 348 HG3 -0.01 0.04 0.00 -0.04 1.46 1.45 1dquA1 LYS 348 HD2 0.00 -0.07 -0.07 -0.04 1.69 1.51 1dquA1 LYS 348 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 1dquA1 LYS 348 HE2 -0.00 0.02 -0.11 -0.04 2.99 2.86 1dquA1 LYS 348 HE3 -0.00 0.03 -0.17 -0.04 2.99 2.81 1dquA1 GLU 349 H -0.00 0.29 -0.06 -0.55 8.60 8.28 1dquA1 GLU 349 HA -0.00 -0.06 0.32 -0.75 4.29 3.79 1dquA1 GLU 349 HB2 0.00 -0.10 0.08 -0.04 2.09 2.03 1dquA1 GLU 349 HB3 0.01 0.12 0.10 -0.04 1.99 2.18 1dquA1 GLU 349 HG2 0.02 0.00 -0.04 -0.04 2.34 2.28 1dquA1 GLU 349 HG3 0.01 0.02 -0.17 -0.04 2.34 2.16 1dquA1 ILE 350 H -0.01 0.71 -0.26 -0.55 8.25 8.14 1dquA1 ILE 350 HA -0.00 -0.09 0.39 -0.75 4.18 3.72 1dquA1 ILE 350 HB -0.07 0.17 0.25 -0.04 1.89 2.20 1dquA1 ILE 350 HG12 0.08 0.06 -0.08 -0.04 1.49 1.51 1dquA1 ILE 350 HG13 0.08 -0.18 -0.01 -0.04 1.21 1.06 1dquA1 ILE 350 HG23 -0.03 -0.04 -0.13 -0.04 0.93 0.70 1dquA1 ILE 350 HD13 0.03 -0.03 -0.06 -0.04 0.88 0.77 1dquA1 ALA 351 H -0.09 0.38 0.17 -0.55 8.40 8.31 1dquA1 ALA 351 HA -0.06 -0.01 0.39 -0.75 4.34 3.91 1dquA1 ALA 351 HB3 -0.11 -0.05 0.01 -0.04 1.41 1.22 1dquA1 GLY 352 H -0.05 0.29 0.09 -0.55 8.43 8.22 1dquA1 GLY 352 HA2 -0.02 0.04 0.21 -0.51 4.01 3.73 1dquA1 GLY 352 HA3 -0.02 0.18 0.91 -0.51 4.01 4.57 1dquA1 THR 353 H -0.04 0.05 -0.13 -0.55 8.28 7.61 1dquA1 THR 353 HA -0.01 0.31 1.04 -0.75 4.39 4.97 1dquA1 THR 353 HB -0.03 0.03 -0.11 -0.04 4.32 4.17 1dquA1 THR 353 HG23 -0.01 -0.17 -0.21 -0.04 1.22 0.79 1dquA1 ASP 354 H 0.00 0.21 0.05 -0.55 8.40 8.11 1dquA1 ASP 354 HA 0.00 0.14 0.85 -0.75 4.63 4.87 1dquA1 ASP 354 HB2 0.03 -0.03 0.13 -0.04 2.71 2.79 1dquA1 ASP 354 HB3 0.04 0.07 -0.00 -0.04 2.70 2.76 1dquA1 ILE 355 H -0.03 0.00 0.01 -0.55 8.25 7.68 1dquA1 ILE 355 HA 0.01 0.07 0.45 -0.75 4.18 3.95 1dquA1 ILE 355 HB -0.11 0.03 -0.15 -0.04 1.89 1.63 1dquA1 ILE 355 HG12 -0.09 0.00 0.02 -0.04 1.49 1.38 1dquA1 ILE 355 HG13 -0.36 -0.01 -0.04 -0.04 1.21 0.76 1dquA1 ILE 355 HG23 -0.15 -0.00 -0.12 -0.04 0.93 0.62 1dquA1 ILE 355 HD13 -0.08 0.03 0.04 -0.04 0.88 0.84 1dquA1 TYR 356 H 0.17 0.13 0.16 -0.55 8.29 8.21 1dquA1 TYR 356 HA 0.06 0.12 0.65 -0.75 4.56 4.64 1dquA1 TYR 356 HB2 0.02 0.05 0.08 -0.04 3.06 3.16 1dquA1 TYR 356 HB3 0.03 0.02 0.12 -0.04 2.98 3.11 1dquA1 TYR 356 HD2 0.02 -0.02 -0.08 -0.04 7.15 7.03 1dquA1 TYR 356 HE2 0.01 -0.04 -0.27 -0.04 6.85 6.51 1dquA1 PHE 357 H -0.60 0.22 0.04 -0.55 8.34 7.44 1dquA1 PHE 357 HA -0.19 0.31 0.62 -0.75 4.62 4.61 1dquA1 PHE 357 HB2 0.12 0.08 -0.24 -0.04 3.15 3.07 1dquA1 PHE 357 HB3 -0.04 -0.01 -0.03 -0.04 3.06 2.94 1dquA1 PHE 357 HD2 -0.15 0.00 -0.12 -0.04 7.28 6.98 1dquA1 PHE 357 HE2 0.04 -0.07 -0.02 -0.04 7.38 7.29 1dquA1 PHE 357 HZ 0.43 0.37 -0.00 -0.04 7.32 8.09 1dquA1 ASP 358 H -0.51 0.70 0.28 -0.55 8.40 8.33 1dquA1 ASP 358 HA -0.23 0.23 1.14 -0.75 4.63 5.02 1dquA1 ASP 358 HB2 -0.23 0.09 -0.06 -0.04 2.71 2.47 1dquA1 ASP 358 HB3 0.03 0.00 0.23 -0.04 2.70 2.92 1dquA1 TRP 359 H -0.11 0.27 0.06 -0.55 7.97 7.65 1dquA1 TRP 359 HA -0.02 0.19 0.78 -0.75 4.62 4.81 1dquA1 TRP 359 HB2 0.17 0.19 -0.09 -0.04 3.23 3.46 1dquA1 TRP 359 HB3 0.10 -0.04 -0.06 -0.04 3.23 3.18 1dquA1 TRP 359 HD1 0.15 0.02 -0.24 -0.04 7.22 7.12 1dquA1 TRP 359 HE1 -0.01 -0.02 -0.00 -0.04 10.20 10.13 1dquA1 TRP 359 HE3 0.47 0.13 -0.09 -0.04 7.59 8.06 1dquA1 TRP 359 HZ2 -0.04 -0.03 -0.00 -0.04 7.44 7.32 1dquA1 TRP 359 HZ3 0.05 0.08 0.05 -0.04 7.13 7.27 1dquA1 TRP 359 HH2 -0.34 -0.06 0.04 -0.04 7.19 6.79 1dquA1 GLU 360 H 0.23 -0.03 -0.16 -0.55 8.60 8.10 1dquA1 GLU 360 HA 0.29 0.18 0.83 -0.75 4.29 4.84 1dquA1 GLU 360 HB2 0.19 0.01 -0.05 -0.04 2.09 2.21 1dquA1 GLU 360 HB3 0.20 0.04 0.09 -0.04 1.99 2.28 1dquA1 GLU 360 HG2 0.75 0.08 -0.98 -0.04 2.34 2.15 1dquA1 GLU 360 HG3 0.33 -0.01 -0.17 -0.04 2.34 2.45 1dquA1 ALA 361 H 0.17 -0.03 0.18 -0.55 8.40 8.18 1dquA1 ALA 361 HA 0.03 0.03 0.58 -0.75 4.34 4.23 1dquA1 ALA 361 HB3 0.28 0.05 0.15 -0.04 1.41 1.85 1dquA1 PRO 362 HA -0.20 0.20 0.76 -0.51 4.44 4.68 1dquA1 PRO 362 HB2 0.15 0.02 -0.04 -0.04 2.28 2.37 1dquA1 PRO 362 HB3 0.27 0.07 0.02 -0.04 2.02 2.33 1dquA1 PRO 362 HG2 0.19 0.07 0.03 -0.04 2.03 2.28 1dquA1 PRO 362 HG3 0.39 0.08 -0.09 -0.04 2.03 2.37 1dquA1 PRO 362 HD2 0.19 0.07 -0.10 -0.04 3.68 3.80 1dquA1 PRO 362 HD3 0.20 -0.21 0.33 -0.04 3.65 3.93 1dquA1 ARG 363 H -0.03 0.02 -0.31 -0.55 8.46 7.58 1dquA1 ARG 363 HA -0.16 0.44 0.43 -0.75 4.34 4.29 1dquA1 ARG 363 HB2 -0.14 0.24 0.07 -0.04 1.90 2.04 1dquA1 ARG 363 HB3 -0.22 -0.01 -0.19 -0.04 1.80 1.34 1dquA1 ARG 363 HG2 -0.56 0.02 -0.40 -0.04 1.67 0.69 1dquA1 ARG 363 HG3 -0.76 -0.01 -0.28 -0.04 1.67 0.58 1dquA1 ARG 363 HD2 -0.19 -0.01 0.10 -0.04 3.22 3.08 1dquA1 ARG 363 HD3 -0.05 0.20 0.21 -0.04 3.22 3.54 1dquA1 THR 364 H -0.14 0.20 0.26 -0.55 8.28 8.06 1dquA1 THR 364 HA -0.13 0.26 0.46 -0.75 4.39 4.23 1dquA1 THR 364 HB -0.10 -0.08 0.17 -0.04 4.32 4.27 1dquA1 THR 364 HG23 0.04 0.08 -0.01 -0.04 1.22 1.29 1dquA1 ARG 365 H -0.13 0.20 0.16 -0.55 8.46 8.14 1dquA1 ARG 365 HA -0.13 0.09 0.34 -0.75 4.34 3.88 1dquA1 ARG 365 HB2 -0.11 -0.05 0.12 -0.04 1.90 1.82 1dquA1 ARG 365 HB3 -0.10 0.06 -0.02 -0.04 1.80 1.70 1dquA1 ARG 365 HG2 -0.10 -0.02 0.06 -0.04 1.67 1.57 1dquA1 ARG 365 HG3 -0.07 0.00 0.04 -0.04 1.67 1.60 1dquA1 ARG 365 HD2 -0.08 0.01 0.01 -0.04 3.22 3.12 1dquA1 ARG 365 HD3 -0.07 0.00 -0.03 -0.04 3.22 3.08 1dquA1 GLU 366 H -0.29 -0.00 -0.29 -0.55 8.60 7.47 1dquA1 GLU 366 HA -0.26 0.21 0.69 -0.75 4.29 4.17 1dquA1 GLU 366 HB2 -1.28 -0.04 -0.06 -0.04 2.09 0.67 1dquA1 GLU 366 HB3 -0.44 0.05 0.12 -0.04 1.99 1.68 1dquA1 GLU 366 HG2 -0.16 0.06 -0.00 -0.04 2.34 2.19 1dquA1 GLU 366 HG3 -0.18 0.03 -0.08 -0.04 2.34 2.07 1dquA1 GLY 367 H -0.29 0.75 -0.45 -0.55 8.43 7.89 1dquA1 GLY 367 HA2 -0.24 0.08 0.23 -0.51 4.01 3.57 1dquA1 GLY 367 HA3 -0.21 0.07 0.40 -0.51 4.01 3.76 1dquA1 TYR 368 H -0.28 -0.11 -0.01 -0.55 8.29 7.35 1dquA1 TYR 368 HA -0.22 0.31 0.86 -0.75 4.56 4.76 1dquA1 TYR 368 HB2 -0.08 -0.08 -0.03 -0.04 3.06 2.83 1dquA1 TYR 368 HB3 -0.06 0.05 0.03 -0.04 2.98 2.96 1dquA1 TYR 368 HD2 -0.06 0.07 -0.12 -0.04 7.15 7.00 1dquA1 TYR 368 HE2 -0.04 0.03 -0.05 -0.04 6.85 6.75 1dquA1 TYR 369 H 0.13 0.56 0.30 -0.55 8.29 8.73 1dquA1 TYR 369 HA 0.04 0.11 0.66 -0.75 4.56 4.61 1dquA1 TYR 369 HB2 -0.04 -0.05 -0.05 -0.04 3.06 2.88 1dquA1 TYR 369 HB3 -0.07 0.12 -0.07 -0.04 2.98 2.92 1dquA1 TYR 369 HD2 -0.06 0.07 -0.15 -0.04 7.15 6.97 1dquA1 TYR 369 HE2 0.04 0.09 0.14 -0.04 6.85 7.07 1dquA1 ARG 370 H 0.20 0.15 0.13 -0.55 8.46 8.39 1dquA1 ARG 370 HA 0.15 0.20 0.56 -0.75 4.34 4.48 1dquA1 ARG 370 HB2 0.19 0.13 0.22 -0.04 1.90 2.39 1dquA1 ARG 370 HB3 0.15 0.03 0.05 -0.04 1.80 1.99 1dquA1 ARG 370 HG2 0.14 -0.08 -0.04 -0.04 1.67 1.64 1dquA1 ARG 370 HG3 0.16 -0.00 -0.03 -0.04 1.67 1.76 1dquA1 ARG 370 HD2 0.12 0.01 0.00 -0.04 3.22 3.31 1dquA1 ARG 370 HD3 0.11 0.02 -0.04 -0.04 3.22 3.26 1dquA1 TYR 371 H 0.21 0.61 0.22 -0.55 8.29 8.77 1dquA1 TYR 371 HA 0.11 0.16 0.76 -0.75 4.56 4.84 1dquA1 TYR 371 HB2 0.04 -0.04 -0.60 -0.04 3.06 2.42 1dquA1 TYR 371 HB3 0.03 -0.07 -0.51 -0.04 2.98 2.39 1dquA1 TYR 371 HD2 0.01 -0.02 -0.36 -0.04 7.15 6.74 1dquA1 TYR 371 HE2 -0.07 -0.03 -0.11 -0.04 6.85 6.59 1dquA1 GLN 372 H -0.39 0.55 0.14 -0.55 8.47 8.23 1dquA1 GLN 372 HA 0.08 0.14 0.98 -0.75 4.36 4.80 1dquA1 GLN 372 HB2 0.04 -0.05 -0.03 -0.04 2.15 2.07 1dquA1 GLN 372 HB3 0.01 0.05 0.24 -0.04 2.02 2.28 1dquA1 GLN 372 HG2 0.05 -0.07 0.00 -0.04 2.40 2.35 1dquA1 GLN 372 HG3 0.09 0.24 -0.17 -0.04 2.39 2.52 1dquA1 GLN 372 HE21 0.05 -0.02 -0.03 -0.04 6.97 6.93 1dquA1 GLN 372 HE22 0.05 -0.04 -0.03 -0.04 7.69 7.63 1dquA1 GLY 373 H 0.12 0.33 0.06 -0.55 8.43 8.39 1dquA1 GLY 373 HA2 0.14 -0.12 0.30 -0.51 4.01 3.82 1dquA1 GLY 373 HA3 0.09 0.24 0.35 -0.51 4.01 4.19 1dquA1 GLY 374 H 0.05 -0.03 -0.68 -0.55 8.43 7.22 1dquA1 GLY 374 HA2 0.05 0.05 0.35 -0.51 4.01 3.95 1dquA1 GLY 374 HA3 0.08 0.34 0.87 -0.51 4.01 4.80 1dquA1 THR 375 H 0.07 0.26 0.17 -0.55 8.28 8.22 1dquA1 THR 375 HA 0.13 0.01 0.35 -0.75 4.39 4.13 1dquA1 THR 375 HB 0.11 0.03 0.10 -0.04 4.32 4.52 1dquA1 THR 375 HG23 0.20 0.03 -0.08 -0.04 1.22 1.33 1dquA1 GLN 376 H 0.12 0.11 -0.30 -0.55 8.47 7.85 1dquA1 GLN 376 HA 0.13 0.10 0.36 -0.75 4.36 4.19 1dquA1 GLN 376 HB2 0.16 -0.05 0.05 -0.04 2.15 2.27 1dquA1 GLN 376 HB3 0.38 0.11 -0.10 -0.04 2.02 2.37 1dquA1 GLN 376 HG2 0.10 0.04 -0.02 -0.04 2.40 2.49 1dquA1 GLN 376 HG3 0.15 0.05 -0.01 -0.04 2.39 2.54 1dquA1 GLN 376 HE21 0.06 0.01 -0.05 -0.04 6.97 6.95 1dquA1 GLN 376 HE22 0.07 0.06 -0.02 -0.04 7.69 7.76 1dquA1 CYS 377 H 0.12 0.15 -0.24 -0.55 8.50 7.98 1dquA1 CYS 377 HA -0.70 0.06 0.31 -0.75 4.58 3.50 1dquA1 CYS 377 HB2 0.03 0.21 -0.07 -0.04 2.97 3.09 1dquA1 CYS 377 HB3 -0.01 -0.26 -0.01 -0.04 2.97 2.64 1dquA1 ALA 378 H 0.05 0.48 -0.26 -0.55 8.40 8.13 1dquA1 ALA 378 HA 0.04 -0.14 0.31 -0.75 4.34 3.80 1dquA1 ALA 378 HB3 0.18 0.00 0.06 -0.04 1.41 1.61 1dquA1 ILE 379 H 0.20 0.64 0.05 -0.55 8.25 8.60 1dquA1 ILE 379 HA -0.06 -0.01 0.38 -0.75 4.18 3.74 1dquA1 ILE 379 HB 0.01 0.08 -0.07 -0.04 1.89 1.87 1dquA1 ILE 379 HG12 0.17 -0.16 0.11 -0.04 1.49 1.57 1dquA1 ILE 379 HG13 0.11 0.13 0.02 -0.04 1.21 1.42 1dquA1 ILE 379 HG23 -0.17 0.01 -0.17 -0.04 0.93 0.56 1dquA1 ILE 379 HD13 -0.04 -0.00 -0.06 -0.04 0.88 0.74 1dquA1 ASN 380 H -0.02 0.50 -0.41 -0.55 8.53 8.06 1dquA1 ASN 380 HA -0.01 0.04 0.40 -0.75 4.76 4.44 1dquA1 ASN 380 HB2 0.02 0.00 0.07 -0.04 2.88 2.94 1dquA1 ASN 380 HB3 -0.30 0.17 0.24 -0.04 2.79 2.86 1dquA1 ASN 380 HD21 -0.14 0.10 -0.03 -0.04 7.03 6.91 1dquA1 ASN 380 HD22 -0.67 -0.05 0.00 -0.04 7.74 6.98 1dquA1 ARG 381 H -0.17 0.45 -0.01 -0.55 8.46 8.18 1dquA1 ARG 381 HA -0.38 0.01 0.44 -0.75 4.34 3.66 1dquA1 ARG 381 HB2 -0.30 -0.03 0.17 -0.04 1.90 1.70 1dquA1 ARG 381 HB3 -0.92 -0.04 0.05 -0.04 1.80 0.85 1dquA1 ARG 381 HG2 -0.22 -0.01 0.02 -0.04 1.67 1.42 1dquA1 ARG 381 HG3 -0.19 0.24 0.07 -0.04 1.67 1.75 1dquA1 ARG 381 HD2 -0.09 -0.16 -0.02 -0.04 3.22 2.91 1dquA1 ARG 381 HD3 -0.06 0.00 0.02 -0.04 3.22 3.14 1dquA1 ALA 382 H -0.09 0.57 0.09 -0.55 8.40 8.42 1dquA1 ALA 382 HA 0.11 -0.07 0.28 -0.75 4.34 3.91 1dquA1 ALA 382 HB3 0.13 0.01 0.04 -0.04 1.41 1.55 1dquA1 VAL 383 H 0.01 0.62 -0.30 -0.55 8.24 8.02 1dquA1 VAL 383 HA 0.40 0.03 0.40 -0.75 4.13 4.19 1dquA1 VAL 383 HB 0.08 0.09 0.08 -0.04 2.12 2.33 1dquA1 VAL 383 HG13 0.16 -0.02 0.06 -0.04 0.97 1.13 1dquA1 VAL 383 HG23 0.02 0.23 0.13 -0.04 0.95 1.28 1dquA1 ALA 384 H -0.05 0.71 -0.18 -0.55 8.40 8.33 1dquA1 ALA 384 HA 0.21 0.09 0.64 -0.75 4.34 4.53 1dquA1 ALA 384 HB3 -0.00 -0.05 0.13 -0.04 1.41 1.45 1dquA1 TYR 385 H -0.05 0.49 -0.02 -0.55 8.29 8.15 1dquA1 TYR 385 HA 0.20 -0.05 0.36 -0.75 4.56 4.32 1dquA1 TYR 385 HB2 0.09 0.14 0.04 -0.04 3.06 3.29 1dquA1 TYR 385 HB3 0.13 -0.06 -0.06 -0.04 2.98 2.94 1dquA1 TYR 385 HD2 0.09 0.03 -0.17 -0.04 7.15 7.06 1dquA1 TYR 385 HE2 -0.06 -0.05 -0.04 -0.04 6.85 6.66 1dquA1 ALA 386 H 0.07 0.51 -0.28 -0.55 8.40 8.16 1dquA1 ALA 386 HA -0.19 -0.08 0.15 -0.75 4.34 3.47 1dquA1 ALA 386 HB3 -0.71 0.04 0.02 -0.04 1.41 0.72 1dquA1 PRO 387 HA -0.63 0.26 0.83 -0.51 4.44 4.39 1dquA1 PRO 387 HB2 -1.18 -0.06 0.03 -0.04 2.28 1.02 1dquA1 PRO 387 HB3 -0.55 0.00 0.09 -0.04 2.02 1.53 1dquA1 PRO 387 HG2 -0.26 0.03 0.09 -0.04 2.03 1.85 1dquA1 PRO 387 HG3 -0.09 -0.05 0.05 -0.04 2.03 1.90 1dquA1 PRO 387 HD2 -0.06 0.12 -0.85 -0.04 3.68 2.84 1dquA1 PRO 387 HD3 -0.71 0.13 -0.20 -0.04 3.65 2.83 1dquA1 PHE 388 H 0.03 0.61 0.16 -0.55 8.34 8.59 1dquA1 PHE 388 HA -0.12 0.19 1.04 -0.75 4.62 4.98 1dquA1 PHE 388 HB2 -0.07 -0.08 0.11 -0.04 3.15 3.07 1dquA1 PHE 388 HB3 -0.10 -0.04 0.13 -0.04 3.06 3.01 1dquA1 PHE 388 HD2 -0.05 0.14 0.11 -0.04 7.28 7.43 1dquA1 PHE 388 HE2 -0.01 0.04 0.02 -0.04 7.38 7.39 1dquA1 PHE 388 HZ 0.00 -0.07 -0.00 -0.04 7.32 7.21 1dquA1 ALA 389 H -0.08 0.37 -0.44 -0.55 8.40 7.70 1dquA1 ALA 389 HA 0.02 0.07 0.77 -0.75 4.34 4.44 1dquA1 ALA 389 HB3 0.05 -0.03 -0.21 -0.04 1.41 1.19 1dquA1 ASP 390 H 0.02 0.14 0.09 -0.55 8.40 8.10 1dquA1 ASP 390 HA -0.01 0.19 0.64 -0.75 4.63 4.69 1dquA1 ASP 390 HB2 0.02 0.36 0.34 -0.04 2.71 3.39 1dquA1 ASP 390 HB3 0.05 -0.03 0.09 -0.04 2.70 2.78 1dquA1 LEU 391 H 0.06 0.14 0.26 -0.55 8.37 8.28 1dquA1 LEU 391 HA 0.01 0.56 0.96 -0.75 4.35 5.12 1dquA1 LEU 391 HB2 0.15 -0.16 -0.10 -0.04 1.64 1.49 1dquA1 LEU 391 HB3 0.16 -0.06 -0.13 -0.04 1.64 1.56 1dquA1 LEU 391 HG 0.03 0.09 -0.27 -0.04 1.64 1.46 1dquA1 LEU 391 HD13 0.04 -0.04 -0.43 -0.04 0.93 0.46 1dquA1 LEU 391 HD23 0.15 -0.03 -0.26 -0.04 0.89 0.71 1dquA1 ILE 392 H 0.14 0.44 0.38 -0.55 8.25 8.66 1dquA1 ILE 392 HA 0.22 0.24 0.98 -0.75 4.18 4.87 1dquA1 ILE 392 HB 0.22 0.02 0.05 -0.04 1.89 2.14 1dquA1 ILE 392 HG12 0.04 0.14 -0.19 -0.04 1.49 1.44 1dquA1 ILE 392 HG13 0.07 0.03 -0.11 -0.04 1.21 1.15 1dquA1 ILE 392 HG23 0.35 -0.05 -0.16 -0.04 0.93 1.03 1dquA1 ILE 392 HD13 0.11 0.03 -0.25 -0.04 0.88 0.73 1dquA1 TRP 393 H 0.32 0.64 0.33 -0.55 7.97 8.71 1dquA1 TRP 393 HA 0.10 0.34 1.02 -0.75 4.62 5.33 1dquA1 TRP 393 HB2 0.14 0.08 -0.28 -0.04 3.23 3.13 1dquA1 TRP 393 HB3 0.07 -0.01 -0.11 -0.04 3.23 3.14 1dquA1 TRP 393 HD1 -0.16 0.14 -0.41 -0.04 7.22 6.75 1dquA1 TRP 393 HE1 -0.24 -0.10 -0.09 -0.04 10.20 9.74 1dquA1 TRP 393 HE3 -0.16 0.09 -0.25 -0.04 7.59 7.22 1dquA1 TRP 393 HZ2 0.04 -0.01 -0.09 -0.04 7.44 7.34 1dquA1 TRP 393 HZ3 -1.25 -0.01 -0.17 -0.04 7.13 5.66 1dquA1 TRP 393 HH2 0.13 -0.07 -0.12 -0.04 7.19 7.10 1dquA1 MET 394 H 0.07 0.34 0.05 -0.55 8.47 8.38 1dquA1 MET 394 HA -0.26 0.10 0.93 -0.75 4.52 4.54 1dquA1 MET 394 HB2 -1.22 0.05 0.02 -0.04 2.15 0.97 1dquA1 MET 394 HB3 -1.21 0.05 0.17 -0.04 2.03 1.00 1dquA1 MET 394 HG2 -0.32 0.11 -0.11 -0.04 2.63 2.27 1dquA1 MET 394 HG3 -0.35 -0.11 0.02 -0.04 2.56 2.07 1dquA1 MET 394 HE3 -0.08 -0.05 0.02 -0.04 2.10 1.96 1dquA1 GLU 395 H -0.65 0.18 0.00 -0.55 8.60 7.58 1dquA1 GLU 395 HA 0.14 -0.05 0.28 -0.75 4.29 3.92 1dquA1 GLU 395 HB2 -0.96 -0.02 0.04 -0.04 2.09 1.11 1dquA1 GLU 395 HB3 -0.32 -0.01 -0.01 -0.04 1.99 1.61 1dquA1 GLU 395 HG2 0.23 -0.01 -0.02 -0.04 2.34 2.51 1dquA1 GLU 395 HG3 -0.34 -0.04 -0.08 -0.04 2.34 1.84 1dquA1 SER 396 H -0.07 0.12 0.18 -0.55 8.46 8.14 1dquA1 SER 396 HA -0.10 0.15 1.17 -0.75 4.49 4.95 1dquA1 SER 396 HB2 -0.09 0.01 -0.03 -0.04 3.95 3.79 1dquA1 SER 396 HB3 -0.18 0.10 0.04 -0.04 3.93 3.86 1dquA1 LYS 397 H -0.04 0.19 0.12 -0.55 8.42 8.14 1dquA1 LYS 397 HA 0.01 0.02 0.31 -0.75 4.32 3.91 1dquA1 LYS 397 HB2 -0.01 0.02 0.16 -0.04 1.87 2.00 1dquA1 LYS 397 HB3 0.00 0.00 0.04 -0.04 1.79 1.80 1dquA1 LYS 397 HG2 0.01 0.01 -0.05 -0.04 1.46 1.38 1dquA1 LYS 397 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 1dquA1 LYS 397 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 1dquA1 LYS 397 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 1dquA1 LYS 397 HE2 0.01 0.03 0.05 -0.04 2.99 3.03 1dquA1 LYS 397 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.91 1dquA1 LEU 398 H 0.00 0.10 -0.11 -0.55 8.37 7.81 1dquA1 LEU 398 HA 0.04 0.18 0.88 -0.75 4.35 4.70 1dquA1 LEU 398 HB2 0.02 -0.07 -0.02 -0.04 1.64 1.52 1dquA1 LEU 398 HB3 0.04 0.05 -0.24 -0.04 1.64 1.45 1dquA1 LEU 398 HG 0.02 0.04 -0.01 -0.04 1.64 1.65 1dquA1 LEU 398 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1dquA1 LEU 398 HD23 0.00 0.02 -0.04 -0.04 0.89 0.82 1dquA1 PRO 399 HA 0.11 0.06 0.41 -0.51 4.44 4.52 1dquA1 PRO 399 HB2 -1.05 0.06 0.09 -0.04 2.28 1.33 1dquA1 PRO 399 HB3 -0.75 -0.02 0.13 -0.04 2.02 1.34 1dquA1 PRO 399 HG2 -0.82 0.07 0.17 -0.04 2.03 1.41 1dquA1 PRO 399 HG3 -2.77 0.04 0.09 -0.04 2.03 -0.65 1dquA1 PRO 399 HD2 0.24 0.10 0.19 -0.04 3.68 4.17 1dquA1 PRO 399 HD3 -0.19 0.07 0.22 -0.04 3.65 3.71 1dquA1 ASP 400 H 0.17 0.29 0.26 -0.55 8.40 8.57 1dquA1 ASP 400 HA 0.10 0.23 0.96 -0.75 4.63 5.17 1dquA1 ASP 400 HB2 0.06 0.13 -0.08 -0.04 2.71 2.78 1dquA1 ASP 400 HB3 0.08 0.04 0.14 -0.04 2.70 2.92 1dquA1 TYR 401 H 0.28 0.28 0.08 -0.55 8.29 8.38 1dquA1 TYR 401 HA 0.03 0.11 0.32 -0.75 4.56 4.27 1dquA1 TYR 401 HB2 0.07 0.06 0.07 -0.04 3.06 3.22 1dquA1 TYR 401 HB3 0.05 0.01 0.07 -0.04 2.98 3.06 1dquA1 TYR 401 HD2 -0.08 -0.02 -0.43 -0.04 7.15 6.58 1dquA1 TYR 401 HE2 -0.04 0.02 -0.11 -0.04 6.85 6.68 1dquA1 LYS 402 H 0.21 0.08 -0.18 -0.55 8.42 7.97 1dquA1 LYS 402 HA 0.24 0.18 0.52 -0.75 4.32 4.51 1dquA1 LYS 402 HB2 0.13 -0.01 0.11 -0.04 1.87 2.06 1dquA1 LYS 402 HB3 0.11 0.02 0.01 -0.04 1.79 1.89 1dquA1 LYS 402 HG2 0.11 0.02 0.03 -0.04 1.46 1.58 1dquA1 LYS 402 HG3 0.12 0.04 0.02 -0.04 1.46 1.60 1dquA1 LYS 402 HD2 0.06 0.02 0.01 -0.04 1.69 1.73 1dquA1 LYS 402 HD3 0.07 -0.02 -0.01 -0.04 1.68 1.67 1dquA1 LYS 402 HE2 0.05 0.00 -0.02 -0.04 2.99 2.99 1dquA1 LYS 402 HE3 0.06 0.03 -0.01 -0.04 2.99 3.03 1dquA1 GLN 403 H 0.11 0.07 -0.10 -0.55 8.47 8.01 1dquA1 GLN 403 HA 0.11 0.03 0.40 -0.75 4.36 4.14 1dquA1 GLN 403 HB2 0.08 -0.02 0.16 -0.04 2.15 2.33 1dquA1 GLN 403 HB3 0.10 0.17 0.22 -0.04 2.02 2.47 1dquA1 GLN 403 HG2 0.07 0.05 -0.13 -0.04 2.40 2.36 1dquA1 GLN 403 HG3 0.09 -0.07 0.12 -0.04 2.39 2.49 1dquA1 GLN 403 HE21 0.01 -0.09 0.09 -0.04 6.97 6.94 1dquA1 GLN 403 HE22 0.05 0.07 0.10 -0.04 7.69 7.88 1dquA1 ALA 404 H 0.08 0.50 -0.24 -0.55 8.40 8.19 1dquA1 ALA 404 HA 0.20 -0.00 0.35 -0.75 4.34 4.13 1dquA1 ALA 404 HB3 -0.13 0.01 0.02 -0.04 1.41 1.28 1dquA1 LYS 405 H 0.02 0.30 -0.31 -0.55 8.42 7.88 1dquA1 LYS 405 HA 0.03 0.15 0.66 -0.75 4.32 4.41 1dquA1 LYS 405 HB2 -0.03 0.07 0.14 -0.04 1.87 2.01 1dquA1 LYS 405 HB3 0.13 -0.04 0.15 -0.04 1.79 1.99 1dquA1 LYS 405 HG2 0.10 -0.02 -0.09 -0.04 1.46 1.41 1dquA1 LYS 405 HG3 0.07 0.05 0.11 -0.04 1.46 1.65 1dquA1 LYS 405 HD2 0.28 0.02 -0.02 -0.04 1.69 1.93 1dquA1 LYS 405 HD3 0.24 -0.06 -0.01 -0.04 1.68 1.81 1dquA1 LYS 405 HE2 0.10 0.08 -0.01 -0.04 2.99 3.12 1dquA1 LYS 405 HE3 0.11 -0.02 -0.02 -0.04 2.99 3.01 1dquA1 GLU 406 H 0.11 0.56 0.02 -0.55 8.60 8.74 1dquA1 GLU 406 HA 0.08 0.06 0.36 -0.75 4.29 4.03 1dquA1 GLU 406 HB2 0.12 0.15 0.24 -0.04 2.09 2.57 1dquA1 GLU 406 HB3 0.13 -0.04 0.01 -0.04 1.99 2.05 1dquA1 GLU 406 HG2 0.07 0.01 -0.01 -0.04 2.34 2.37 1dquA1 GLU 406 HG3 0.08 0.02 0.03 -0.04 2.34 2.43 1dquA1 PHE 407 H 0.26 0.57 0.02 -0.55 8.34 8.64 1dquA1 PHE 407 HA 0.05 -0.04 0.35 -0.75 4.62 4.23 1dquA1 PHE 407 HB2 0.08 -0.08 0.13 -0.04 3.15 3.25 1dquA1 PHE 407 HB3 0.15 0.08 0.09 -0.04 3.06 3.34 1dquA1 PHE 407 HD2 0.13 0.03 -0.08 -0.04 7.28 7.32 1dquA1 PHE 407 HE2 0.08 -0.02 -0.28 -0.04 7.38 7.12 1dquA1 PHE 407 HZ 0.08 -0.01 -0.16 -0.04 7.32 7.18 1dquA1 ALA 408 H 0.28 0.41 -0.31 -0.55 8.40 8.23 1dquA1 ALA 408 HA -0.16 0.02 0.32 -0.75 4.34 3.76 1dquA1 ALA 408 HB3 0.12 0.06 0.18 -0.04 1.41 1.74 1dquA1 ASP 409 H 0.06 0.68 -0.03 -0.55 8.40 8.57 1dquA1 ASP 409 HA 0.09 0.00 0.37 -0.75 4.63 4.34 1dquA1 ASP 409 HB2 0.05 0.09 0.30 -0.04 2.71 3.11 1dquA1 ASP 409 HB3 0.04 -0.11 0.01 -0.04 2.70 2.60 1dquA1 GLY 410 H -0.05 1.39 0.01 -0.55 8.43 9.23 1dquA1 GLY 410 HA2 -0.04 -0.07 0.38 -0.51 4.01 3.76 1dquA1 GLY 410 HA3 -0.10 -0.13 0.29 -0.51 4.01 3.56 1dquA1 VAL 411 H -0.37 0.75 -0.01 -0.55 8.24 8.06 1dquA1 VAL 411 HA -0.12 -0.04 0.55 -0.75 4.13 3.76 1dquA1 VAL 411 HB -0.51 0.20 0.15 -0.04 2.12 1.92 1dquA1 VAL 411 HG13 -0.04 0.00 -0.12 -0.04 0.97 0.77 1dquA1 VAL 411 HG23 -0.73 -0.04 -0.00 -0.04 0.95 0.14 1dquA1 HIS 412 H -0.17 0.60 -0.02 -0.55 8.41 8.27 1dquA1 HIS 412 HA 0.07 0.42 0.40 -0.75 4.63 4.77 1dquA1 HIS 412 HB2 -0.00 -0.03 0.06 -0.04 3.26 3.25 1dquA1 HIS 412 HB3 0.02 -0.07 0.09 -0.04 3.20 3.20 1dquA1 HIS 412 HD2 0.12 0.11 0.09 -0.04 6.97 7.25 1dquA1 HIS 412 HE1 -0.02 0.27 0.16 -0.04 7.75 8.10 1dquA1 ALA 413 H -0.00 0.30 -0.45 -0.55 8.40 7.71 1dquA1 ALA 413 HA -0.02 0.00 0.37 -0.75 4.34 3.94 1dquA1 ALA 413 HB3 -0.05 -0.01 0.07 -0.04 1.41 1.38 1dquA1 VAL 414 H -0.18 0.22 -0.03 -0.55 8.24 7.70 1dquA1 VAL 414 HA -0.41 0.01 0.44 -0.75 4.13 3.41 1dquA1 VAL 414 HB -1.39 0.06 0.06 -0.04 2.12 0.81 1dquA1 VAL 414 HG13 -1.51 -0.01 -0.03 -0.04 0.97 -0.62 1dquA1 VAL 414 HG23 -0.26 -0.01 0.09 -0.04 0.95 0.73 1dquA1 TRP 415 H -0.03 0.39 -0.13 -0.55 7.97 7.65 1dquA1 TRP 415 HA 0.05 0.17 0.87 -0.75 4.62 4.96 1dquA1 TRP 415 HB2 0.02 -0.04 0.13 -0.04 3.23 3.31 1dquA1 TRP 415 HB3 0.03 0.00 0.04 -0.04 3.23 3.26 1dquA1 TRP 415 HD1 -0.04 0.01 0.07 -0.04 7.22 7.21 1dquA1 TRP 415 HE1 -0.02 0.16 0.18 -0.04 10.20 10.48 1dquA1 TRP 415 HE3 0.03 0.01 0.01 -0.04 7.59 7.60 1dquA1 TRP 415 HZ2 -0.01 0.06 0.03 -0.04 7.44 7.48 1dquA1 TRP 415 HZ3 -0.00 -0.03 0.00 -0.04 7.13 7.06 1dquA1 TRP 415 HH2 -0.04 -0.07 -0.01 -0.04 7.19 7.03 1dquA1 PRO 416 HA 0.15 0.16 0.63 -0.51 4.44 4.87 1dquA1 PRO 416 HB2 0.05 -0.04 0.02 -0.04 2.28 2.27 1dquA1 PRO 416 HB3 0.04 0.06 0.12 -0.04 2.02 2.20 1dquA1 PRO 416 HG2 0.14 -0.03 0.05 -0.04 2.03 2.15 1dquA1 PRO 416 HG3 0.06 -0.00 0.05 -0.04 2.03 2.11 1dquA1 PRO 416 HD2 0.19 0.09 0.22 -0.04 3.68 4.14 1dquA1 PRO 416 HD3 0.05 0.31 -0.22 -0.04 3.65 3.75 1dquA1 GLU 417 H 0.26 0.08 -0.22 -0.55 8.60 8.18 1dquA1 GLU 417 HA 0.40 0.31 1.01 -0.75 4.29 5.26 1dquA1 GLU 417 HB2 0.30 -0.01 0.07 -0.04 2.09 2.41 1dquA1 GLU 417 HB3 0.24 -0.00 0.17 -0.04 1.99 2.36 1dquA1 GLU 417 HG2 0.21 0.10 -0.08 -0.04 2.34 2.53 1dquA1 GLU 417 HG3 0.19 -0.06 -0.18 -0.04 2.34 2.24 1dquA1 GLN 418 H 0.33 0.22 -0.43 -0.55 8.47 8.04 1dquA1 GLN 418 HA -0.27 0.12 0.55 -0.75 4.36 4.01 1dquA1 GLN 418 HB2 0.17 0.14 0.02 -0.04 2.15 2.43 1dquA1 GLN 418 HB3 -0.04 -0.05 -0.17 -0.04 2.02 1.73 1dquA1 GLN 418 HG2 -0.08 -0.04 -0.04 -0.04 2.40 2.19 1dquA1 GLN 418 HG3 -0.09 -0.07 -0.03 -0.04 2.39 2.16 1dquA1 GLN 418 HE21 -0.26 0.21 0.06 -0.04 6.97 6.93 1dquA1 GLN 418 HE22 -0.44 0.01 0.07 -0.04 7.69 7.28 1dquA1 LYS 419 H -0.34 0.26 0.29 -0.55 8.42 8.07 1dquA1 LYS 419 HA -0.52 0.15 0.76 -0.75 4.32 3.96 1dquA1 LYS 419 HB2 -0.21 0.19 0.24 -0.04 1.87 2.06 1dquA1 LYS 419 HB3 -0.14 -0.13 -0.01 -0.04 1.79 1.47 1dquA1 LYS 419 HG2 -0.53 -0.03 0.04 -0.04 1.46 0.90 1dquA1 LYS 419 HG3 -0.91 0.11 0.01 -0.04 1.46 0.63 1dquA1 LYS 419 HD2 -0.15 0.10 0.04 -0.04 1.69 1.63 1dquA1 LYS 419 HD3 -0.10 -0.12 -0.07 -0.04 1.68 1.35 1dquA1 LYS 419 HE2 -0.27 -0.09 -0.28 -0.04 2.99 2.32 1dquA1 LYS 419 HE3 -0.29 0.01 -0.05 -0.04 2.99 2.62 1dquA1 LEU 420 H -0.01 0.49 0.41 -0.55 8.37 8.72 1dquA1 LEU 420 HA 0.13 -0.00 1.17 -0.75 4.35 4.89 1dquA1 LEU 420 HB2 -0.31 0.06 0.01 -0.04 1.64 1.36 1dquA1 LEU 420 HB3 0.24 -0.04 0.13 -0.04 1.64 1.93 1dquA1 LEU 420 HG -0.04 -0.01 -0.73 -0.04 1.64 0.82 1dquA1 LEU 420 HD13 -0.32 0.04 -0.08 -0.04 0.93 0.52 1dquA1 LEU 420 HD23 0.16 -0.05 -0.07 -0.04 0.89 0.89 1dquA1 ALA 421 H 0.30 0.61 0.35 -0.55 8.40 9.11 1dquA1 ALA 421 HA 0.23 0.35 0.95 -0.75 4.34 5.12 1dquA1 ALA 421 HB3 0.27 -0.04 -0.15 -0.04 1.41 1.46 1dquA1 TYR 422 H -0.20 0.57 0.29 -0.55 8.29 8.40 1dquA1 TYR 422 HA -0.32 0.05 0.75 -0.75 4.56 4.29 1dquA1 TYR 422 HB2 -0.41 0.11 -0.22 -0.04 3.06 2.49 1dquA1 TYR 422 HB3 -0.36 0.02 -0.02 -0.04 2.98 2.58 1dquA1 TYR 422 HD2 -0.48 -0.02 -0.46 -0.04 7.15 6.15 1dquA1 TYR 422 HE2 -0.07 -0.06 -0.12 -0.04 6.85 6.56 1dquA1 ASN 423 H -0.74 0.15 0.06 -0.55 8.53 7.45 1dquA1 ASN 423 HA -1.41 0.16 0.93 -0.75 4.76 3.69 1dquA1 ASN 423 HB2 -0.21 -0.03 0.01 -0.04 2.88 2.61 1dquA1 ASN 423 HB3 -0.75 -0.01 -0.06 -0.04 2.79 1.92 1dquA1 ASN 423 HD21 0.14 0.05 -0.09 -0.04 7.03 7.09 1dquA1 ASN 423 HD22 0.17 -0.02 -0.12 -0.04 7.74 7.73 1dquA1 LEU 424 H -0.37 0.52 0.28 -0.55 8.37 8.26 1dquA1 LEU 424 HA 0.27 0.03 0.52 -0.75 4.35 4.42 1dquA1 LEU 424 HB2 -0.17 -0.06 -0.04 -0.04 1.64 1.33 1dquA1 LEU 424 HB3 -0.22 0.06 -0.07 -0.04 1.64 1.36 1dquA1 LEU 424 HG -0.19 -0.04 -0.01 -0.04 1.64 1.35 1dquA1 LEU 424 HD13 -0.24 0.00 -0.16 -0.04 0.93 0.50 1dquA1 LEU 424 HD23 0.05 0.02 -0.15 -0.04 0.89 0.77 1dquA1 SER 425 H 0.41 0.12 0.15 -0.55 8.46 8.60 1dquA1 SER 425 HA 0.16 0.10 0.37 -0.75 4.49 4.37 1dquA1 SER 425 HB2 0.11 0.17 0.12 -0.04 3.95 4.30 1dquA1 SER 425 HB3 0.14 0.01 0.21 -0.04 3.93 4.25 1dquA1 PRO 426 HA 0.12 0.16 0.50 -0.51 4.44 4.71 1dquA1 PRO 426 HB2 0.08 0.07 -0.02 -0.04 2.28 2.37 1dquA1 PRO 426 HB3 0.06 -0.08 0.03 -0.04 2.02 1.99 1dquA1 PRO 426 HG2 0.03 0.06 0.07 -0.04 2.03 2.14 1dquA1 PRO 426 HG3 0.01 -0.12 0.05 -0.04 2.03 1.92 1dquA1 PRO 426 HD2 0.10 0.09 0.20 -0.04 3.68 4.03 1dquA1 PRO 426 HD3 0.08 0.40 0.23 -0.04 3.65 4.32 1dquA1 SER 427 H 0.14 0.02 -0.06 -0.55 8.46 8.01 1dquA1 SER 427 HA 0.06 0.19 0.69 -0.75 4.49 4.67 1dquA1 SER 427 HB2 0.03 0.03 -0.08 -0.04 3.95 3.90 1dquA1 SER 427 HB3 0.04 0.01 0.04 -0.04 3.93 3.97 1dquA1 PHE 428 H 0.21 -0.06 -0.10 -0.55 8.34 7.84 1dquA1 PHE 428 HA -0.17 0.04 0.37 -0.75 4.62 4.11 1dquA1 PHE 428 HB2 -0.32 0.01 0.16 -0.04 3.15 2.96 1dquA1 PHE 428 HB3 -0.54 0.04 0.09 -0.04 3.06 2.61 1dquA1 PHE 428 HD2 -0.60 -0.19 -0.49 -0.04 7.28 5.97 1dquA1 PHE 428 HE2 -0.36 0.04 -0.32 -0.04 7.38 6.70 1dquA1 PHE 428 HZ -0.34 0.17 -0.23 -0.04 7.32 6.88 1dquA1 ASN 429 H -0.70 0.14 0.07 -0.55 8.53 7.50 1dquA1 ASN 429 HA 0.11 0.24 0.71 -0.75 4.76 5.07 1dquA1 ASN 429 HB2 -0.12 0.10 0.08 -0.04 2.88 2.89 1dquA1 ASN 429 HB3 -0.24 0.03 0.11 -0.04 2.79 2.64 1dquA1 ASN 429 HD21 -0.01 0.00 0.00 -0.04 7.03 6.98 1dquA1 ASN 429 HD22 -0.04 0.06 0.01 -0.04 7.74 7.73 1dquA1 TRP 430 H 0.60 0.53 -0.34 -0.55 7.97 8.21 1dquA1 TRP 430 HA 0.42 0.02 0.18 -0.75 4.62 4.48 1dquA1 TRP 430 HB2 0.01 -0.03 0.05 -0.04 3.23 3.22 1dquA1 TRP 430 HB3 -0.08 0.03 -0.05 -0.04 3.23 3.09 1dquA1 TRP 430 HD1 0.06 0.21 0.03 -0.04 7.22 7.48 1dquA1 TRP 430 HE1 -0.08 1.15 0.23 -0.04 10.20 11.46 1dquA1 TRP 430 HE3 -0.36 0.02 -0.03 -0.04 7.59 7.18 1dquA1 TRP 430 HZ2 -0.30 -0.27 0.07 -0.04 7.44 6.89 1dquA1 TRP 430 HZ3 -0.77 0.04 0.00 -0.04 7.13 6.35 1dquA1 TRP 430 HH2 -0.91 -0.04 -0.02 -0.04 7.19 6.18 1dquA1 LYS 431 H 0.24 0.09 -0.19 -0.55 8.42 8.00 1dquA1 LYS 431 HA 0.13 0.15 0.50 -0.75 4.32 4.34 1dquA1 LYS 431 HB2 0.08 -0.01 0.07 -0.04 1.87 1.96 1dquA1 LYS 431 HB3 0.07 -0.00 0.06 -0.04 1.79 1.87 1dquA1 LYS 431 HG2 0.03 0.01 -0.09 -0.04 1.46 1.37 1dquA1 LYS 431 HG3 0.05 0.00 0.12 -0.04 1.46 1.59 1dquA1 LYS 431 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1dquA1 LYS 431 HD3 0.02 -0.00 0.01 -0.04 1.68 1.66 1dquA1 LYS 431 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1dquA1 LYS 431 HE3 0.02 0.00 -0.03 -0.04 2.99 2.94 1dquA1 LYS 432 H 0.06 0.24 -0.15 -0.55 8.42 8.02 1dquA1 LYS 432 HA 0.02 0.19 0.87 -0.75 4.32 4.65 1dquA1 LYS 432 HB2 -0.00 -0.01 0.04 -0.04 1.87 1.85 1dquA1 LYS 432 HB3 -0.02 -0.03 0.09 -0.04 1.79 1.79 1dquA1 LYS 432 HG2 -0.05 0.03 0.34 -0.04 1.46 1.73 1dquA1 LYS 432 HG3 -0.03 -0.01 0.09 -0.04 1.46 1.47 1dquA1 LYS 432 HD2 -0.04 -0.01 0.03 -0.04 1.69 1.62 1dquA1 LYS 432 HD3 -0.07 -0.01 0.01 -0.04 1.68 1.57 1dquA1 LYS 432 HE2 -0.11 -0.02 0.01 -0.04 2.99 2.83 1dquA1 LYS 432 HE3 -0.08 0.01 0.06 -0.04 2.99 2.93 1dquA1 ALA 433 H 0.12 0.34 -0.36 -0.55 8.40 7.94 1dquA1 ALA 433 HA -0.05 0.20 0.87 -0.75 4.34 4.61 1dquA1 ALA 433 HB3 -0.39 -0.03 -0.11 -0.04 1.41 0.83 1dquA1 MET 434 H 0.10 0.27 -0.05 -0.55 8.47 8.24 1dquA1 MET 434 HA 0.04 0.06 0.38 -0.75 4.52 4.26 1dquA1 MET 434 HB2 0.03 -0.05 -0.00 -0.04 2.15 2.09 1dquA1 MET 434 HB3 0.05 0.19 0.17 -0.04 2.03 2.40 1dquA1 MET 434 HG2 -0.11 -0.05 -0.30 -0.04 2.63 2.13 1dquA1 MET 434 HG3 0.08 0.07 -0.10 -0.04 2.56 2.57 1dquA1 MET 434 HE3 -0.78 -0.03 -0.03 -0.04 2.10 1.22 1dquA1 PRO 435 HA 0.03 0.09 0.43 -0.51 4.44 4.47 1dquA1 PRO 435 HB2 0.01 -0.12 0.04 -0.04 2.28 2.17 1dquA1 PRO 435 HB3 0.01 0.12 0.14 -0.04 2.02 2.25 1dquA1 PRO 435 HG2 0.02 -0.07 0.08 -0.04 2.03 2.01 1dquA1 PRO 435 HG3 0.01 0.13 0.10 -0.04 2.03 2.22 1dquA1 PRO 435 HD2 0.03 0.11 -0.05 -0.04 3.68 3.74 1dquA1 PRO 435 HD3 0.02 0.23 0.21 -0.04 3.65 4.08 1dquA1 ARG 436 H 0.02 0.19 0.21 -0.55 8.46 8.33 1dquA1 ARG 436 HA 0.03 0.14 0.38 -0.75 4.34 4.14 1dquA1 ARG 436 HB2 0.01 -0.04 0.13 -0.04 1.90 1.96 1dquA1 ARG 436 HB3 0.01 0.05 0.03 -0.04 1.80 1.85 1dquA1 ARG 436 HG2 0.02 0.06 0.12 -0.04 1.67 1.83 1dquA1 ARG 436 HG3 0.01 -0.01 0.14 -0.04 1.67 1.78 1dquA1 ARG 436 HD2 0.00 0.00 0.03 -0.04 3.22 3.22 1dquA1 ARG 436 HD3 0.01 0.03 0.04 -0.04 3.22 3.25 1dquA1 ASP 437 H 0.01 0.08 -0.23 -0.55 8.40 7.71 1dquA1 ASP 437 HA 0.00 0.13 0.52 -0.75 4.63 4.53 1dquA1 ASP 437 HB2 -0.00 0.07 0.01 -0.04 2.71 2.74 1dquA1 ASP 437 HB3 0.00 0.04 0.07 -0.04 2.70 2.77 1dquA1 GLU 438 H 0.02 0.06 -0.20 -0.55 8.60 7.93 1dquA1 GLU 438 HA 0.04 0.01 0.28 -0.75 4.29 3.87 1dquA1 GLU 438 HB2 0.04 0.22 -0.00 -0.04 2.09 2.30 1dquA1 GLU 438 HB3 0.06 -0.02 -0.05 -0.04 1.99 1.94 1dquA1 GLU 438 HG2 0.01 -0.01 0.02 -0.04 2.34 2.31 1dquA1 GLU 438 HG3 0.01 -0.05 0.05 -0.04 2.34 2.32 1dquA1 GLN 439 H 0.05 0.21 -0.75 -0.55 8.47 7.43 1dquA1 GLN 439 HA 0.15 0.09 0.78 -0.75 4.36 4.63 1dquA1 GLN 439 HB2 0.04 0.07 0.09 -0.04 2.15 2.31 1dquA1 GLN 439 HB3 0.06 -0.07 -0.05 -0.04 2.02 1.92 1dquA1 GLN 439 HG2 0.19 -0.09 -0.17 -0.04 2.40 2.29 1dquA1 GLN 439 HG3 0.09 0.21 -0.40 -0.04 2.39 2.25 1dquA1 GLN 439 HE21 0.08 -0.10 -0.04 -0.04 6.97 6.87 1dquA1 GLN 439 HE22 0.06 -0.12 -0.07 -0.04 7.69 7.52 1dquA1 GLU 440 H 0.01 0.60 0.13 -0.55 8.60 8.79 1dquA1 GLU 440 HA -0.05 0.04 0.44 -0.75 4.29 3.96 1dquA1 GLU 440 HB2 -0.02 0.02 -0.03 -0.04 2.09 2.02 1dquA1 GLU 440 HB3 -0.03 -0.02 0.12 -0.04 1.99 2.03 1dquA1 GLU 440 HG2 -0.00 0.01 0.25 -0.04 2.34 2.56 1dquA1 GLU 440 HG3 -0.00 -0.06 0.24 -0.04 2.34 2.48 1dquA1 THR 441 H 0.02 0.27 -0.42 -0.55 8.28 7.60 1dquA1 THR 441 HA -0.05 0.19 0.93 -0.75 4.39 4.70 1dquA1 THR 441 HB -0.01 -0.02 -0.11 -0.04 4.32 4.13 1dquA1 THR 441 HG23 -0.03 -0.00 0.00 -0.04 1.22 1.15 1dquA1 TYR 442 H 0.12 0.28 -0.28 -0.55 8.29 7.85 1dquA1 TYR 442 HA -0.00 0.01 0.27 -0.75 4.56 4.08 1dquA1 TYR 442 HB2 0.09 0.28 0.20 -0.04 3.06 3.60 1dquA1 TYR 442 HB3 -0.03 0.00 0.06 -0.04 2.98 2.97 1dquA1 TYR 442 HD2 -0.05 0.05 -0.13 -0.04 7.15 6.98 1dquA1 TYR 442 HE2 -0.25 -0.07 -0.13 -0.04 6.85 6.36 1dquA1 ILE 443 H -0.10 0.14 -0.43 -0.55 8.25 7.31 1dquA1 ILE 443 HA -0.31 0.03 0.39 -0.75 4.18 3.54 1dquA1 ILE 443 HB -0.36 0.04 -0.06 -0.04 1.89 1.47 1dquA1 ILE 443 HG12 -0.25 -0.05 -0.11 -0.04 1.49 1.04 1dquA1 ILE 443 HG13 -0.20 -0.03 -0.08 -0.04 1.21 0.86 1dquA1 ILE 443 HG23 -0.37 0.02 -0.27 -0.04 0.93 0.26 1dquA1 ILE 443 HD13 -0.57 0.01 -0.10 -0.04 0.88 0.17 1dquA1 LYS 444 H -0.15 0.07 -0.14 -0.55 8.42 7.65 1dquA1 LYS 444 HA -0.08 0.06 0.34 -0.75 4.32 3.89 1dquA1 LYS 444 HB2 -0.07 -0.05 0.22 -0.04 1.87 1.93 1dquA1 LYS 444 HB3 -0.05 0.01 0.04 -0.04 1.79 1.75 1dquA1 LYS 444 HG2 -0.03 0.08 0.05 -0.04 1.46 1.53 1dquA1 LYS 444 HG3 -0.04 -0.01 0.07 -0.04 1.46 1.43 1dquA1 LYS 444 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 1dquA1 LYS 444 HD3 -0.03 -0.05 0.03 -0.04 1.68 1.59 1dquA1 LYS 444 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.86 1dquA1 LYS 444 HE3 -0.02 0.05 -0.05 -0.04 2.99 2.93 1dquA1 ARG 445 H -0.09 0.57 -0.21 -0.55 8.46 8.17 1dquA1 ARG 445 HA 0.00 0.05 0.25 -0.75 4.34 3.89 1dquA1 ARG 445 HB2 -0.09 0.09 -0.01 -0.04 1.90 1.85 1dquA1 ARG 445 HB3 0.23 -0.04 -0.10 -0.04 1.80 1.85 1dquA1 ARG 445 HG2 0.03 0.03 -0.04 -0.04 1.67 1.64 1dquA1 ARG 445 HG3 -0.02 -0.01 -0.08 -0.04 1.67 1.52 1dquA1 ARG 445 HD2 -0.04 -0.02 -0.07 -0.04 3.22 3.04 1dquA1 ARG 445 HD3 -0.08 -0.01 -0.07 -0.04 3.22 3.01 1dquA1 LEU 446 H -0.38 0.50 -0.01 -0.55 8.37 7.94 1dquA1 LEU 446 HA -0.22 -0.02 0.34 -0.75 4.35 3.70 1dquA1 LEU 446 HB2 -0.44 0.08 0.07 -0.04 1.64 1.31 1dquA1 LEU 446 HB3 -0.58 -0.04 -0.04 -0.04 1.64 0.94 1dquA1 LEU 446 HG -1.16 0.26 0.08 -0.04 1.64 0.78 1dquA1 LEU 446 HD13 -1.30 -0.04 -0.09 -0.04 0.93 -0.54 1dquA1 LEU 446 HD23 -0.67 -0.04 -0.05 -0.04 0.89 0.09 1dquA1 GLY 447 H -0.09 0.67 -0.46 -0.55 8.43 8.01 1dquA1 GLY 447 HA2 0.10 -0.01 0.14 -0.51 4.01 3.72 1dquA1 GLY 447 HA3 0.01 0.10 0.13 -0.51 4.01 3.74 1dquA1 ALA 448 H 0.01 0.53 -0.28 -0.55 8.40 8.10 1dquA1 ALA 448 HA -0.02 0.18 0.54 -0.75 4.34 4.29 1dquA1 ALA 448 HB3 0.01 -0.02 0.10 -0.04 1.41 1.46 1dquA1 LEU 449 H 0.07 0.61 -0.24 -0.55 8.37 8.27 1dquA1 LEU 449 HA 0.03 0.11 0.70 -0.75 4.35 4.44 1dquA1 LEU 449 HB2 0.24 0.09 0.12 -0.04 1.64 2.05 1dquA1 LEU 449 HB3 0.10 -0.07 0.12 -0.04 1.64 1.75 1dquA1 LEU 449 HG 0.04 0.04 -0.17 -0.04 1.64 1.51 1dquA1 LEU 449 HD13 -0.25 -0.02 -0.12 -0.04 0.93 0.51 1dquA1 LEU 449 HD23 0.06 -0.02 0.05 -0.04 0.89 0.94 1dquA1 GLY 450 H 0.04 0.30 -0.50 -0.55 8.43 7.73 1dquA1 GLY 450 HA2 0.17 0.11 0.24 -0.51 4.01 4.02 1dquA1 GLY 450 HA3 0.25 0.22 0.75 -0.51 4.01 4.72 1dquA1 TYR 451 H 0.16 0.23 -0.13 -0.55 8.29 8.00 1dquA1 TYR 451 HA 0.13 0.20 0.69 -0.75 4.56 4.82 1dquA1 TYR 451 HB2 -0.05 -0.02 -0.34 -0.04 3.06 2.61 1dquA1 TYR 451 HB3 -0.01 -0.10 -0.14 -0.04 2.98 2.69 1dquA1 TYR 451 HD2 0.04 0.15 -0.31 -0.04 7.15 6.99 1dquA1 TYR 451 HE2 0.12 -0.00 -0.09 -0.04 6.85 6.84 1dquA1 ALA 452 H 0.17 0.28 -0.05 -0.55 8.40 8.25 1dquA1 ALA 452 HA 0.18 0.23 0.53 -0.75 4.34 4.52 1dquA1 ALA 452 HB3 0.14 -0.00 0.11 -0.04 1.41 1.62 1dquA1 TRP 453 H 0.31 0.33 -0.00 -0.55 7.97 8.06 1dquA1 TRP 453 HA 0.11 0.31 0.99 -0.75 4.62 5.27 1dquA1 TRP 453 HB2 0.07 0.07 -0.20 -0.04 3.23 3.13 1dquA1 TRP 453 HB3 0.08 -0.10 -0.04 -0.04 3.23 3.12 1dquA1 TRP 453 HD1 0.09 0.12 -0.06 -0.04 7.22 7.33 1dquA1 TRP 453 HE1 0.06 -0.02 -0.30 -0.04 10.20 9.90 1dquA1 TRP 453 HE3 0.05 -0.01 -0.26 -0.04 7.59 7.33 1dquA1 TRP 453 HZ2 -0.03 -0.03 -0.30 -0.04 7.44 7.04 1dquA1 TRP 453 HZ3 -0.41 -0.06 -0.29 -0.04 7.13 6.33 1dquA1 TRP 453 HH2 -0.62 -0.09 -0.24 -0.04 7.19 6.20 1dquA1 GLN 454 H -0.29 0.66 0.38 -0.55 8.47 8.67 1dquA1 GLN 454 HA -0.61 0.23 0.92 -0.75 4.36 4.16 1dquA1 GLN 454 HB2 -0.13 0.01 -0.07 -0.04 2.15 1.92 1dquA1 GLN 454 HB3 -0.28 -0.11 0.02 -0.04 2.02 1.60 1dquA1 GLN 454 HG2 -0.16 -0.06 -0.06 -0.04 2.40 2.08 1dquA1 GLN 454 HG3 -0.04 0.11 -0.61 -0.04 2.39 1.81 1dquA1 GLN 454 HE21 -0.17 0.13 -0.04 -0.04 6.97 6.85 1dquA1 GLN 454 HE22 -0.01 0.40 -0.14 -0.04 7.69 7.90 1dquA1 PHE 455 H -0.91 0.35 0.33 -0.55 8.34 7.56 1dquA1 PHE 455 HA -0.23 0.17 0.71 -0.75 4.62 4.52 1dquA1 PHE 455 HB2 -0.38 -0.13 -0.31 -0.04 3.15 2.29 1dquA1 PHE 455 HB3 -0.90 0.19 -0.42 -0.04 3.06 1.89 1dquA1 PHE 455 HD2 -1.43 -0.09 -0.41 -0.04 7.28 5.31 1dquA1 PHE 455 HE2 -0.81 0.01 -0.23 -0.04 7.38 6.31 1dquA1 PHE 455 HZ -2.72 -0.00 -0.26 -0.04 7.32 4.30 1dquA1 ILE 456 H 0.14 0.55 0.27 -0.55 8.25 8.66 1dquA1 ILE 456 HA -0.03 0.33 0.97 -0.75 4.18 4.69 1dquA1 ILE 456 HB 0.04 -0.07 0.28 -0.04 1.89 2.10 1dquA1 ILE 456 HG12 -0.22 0.06 -0.08 -0.04 1.49 1.21 1dquA1 ILE 456 HG13 -0.08 -0.03 -0.06 -0.04 1.21 1.01 1dquA1 ILE 456 HG23 -0.04 0.00 -0.05 -0.04 0.93 0.80 1dquA1 ILE 456 HD13 -0.17 0.02 -0.01 -0.04 0.88 0.67 1dquA1 THR 457 H 0.27 0.30 -0.26 -0.55 8.28 8.05 1dquA1 THR 457 HA 0.38 -0.02 0.30 -0.75 4.39 4.31 1dquA1 THR 457 HB 0.19 -0.01 -0.02 -0.04 4.32 4.44 1dquA1 THR 457 HG23 0.49 0.01 -0.03 -0.04 1.22 1.65 1dquA1 LEU 458 H 0.04 0.19 -0.06 -0.55 8.37 7.99 1dquA1 LEU 458 HA 0.02 0.10 0.99 -0.75 4.35 4.71 1dquA1 LEU 458 HB2 -0.19 0.11 0.16 -0.04 1.64 1.68 1dquA1 LEU 458 HB3 -0.45 -0.00 0.17 -0.04 1.64 1.32 1dquA1 LEU 458 HG -0.23 0.03 0.02 -0.04 1.64 1.42 1dquA1 LEU 458 HD13 -1.45 0.03 -0.02 -0.04 0.93 -0.55 1dquA1 LEU 458 HD23 -0.06 -0.07 -0.32 -0.04 0.89 0.40 1dquA1 ALA 459 H 0.17 0.41 -0.18 -0.55 8.40 8.26 1dquA1 ALA 459 HA 0.03 0.12 0.48 -0.75 4.34 4.21 1dquA1 ALA 459 HB3 -0.10 0.00 0.11 -0.04 1.41 1.38 1dquA1 GLY 460 H 0.31 0.20 0.05 -0.55 8.43 8.44 1dquA1 GLY 460 HA2 0.26 0.08 0.46 -0.51 4.01 4.30 1dquA1 GLY 460 HA3 0.21 0.17 0.37 -0.51 4.01 4.24 1dquA1 LEU 461 H 0.05 0.06 -0.14 -0.55 8.37 7.81 1dquA1 LEU 461 HA 0.06 0.06 0.31 -0.75 4.35 4.03 1dquA1 LEU 461 HB2 0.08 -0.06 0.09 -0.04 1.64 1.70 1dquA1 LEU 461 HB3 -0.29 0.07 0.06 -0.04 1.64 1.44 1dquA1 LEU 461 HG 0.01 -0.01 -0.06 -0.04 1.64 1.54 1dquA1 LEU 461 HD13 0.24 0.01 0.00 -0.04 0.93 1.14 1dquA1 LEU 461 HD23 -0.05 0.01 -0.06 -0.04 0.89 0.75 1dquA1 HIS 462 H -0.11 0.28 -0.41 -0.55 8.41 7.63 1dquA1 HIS 462 HA 0.03 0.03 0.46 -0.75 4.63 4.40 1dquA1 HIS 462 HB2 -0.03 0.08 0.17 -0.04 3.26 3.44 1dquA1 HIS 462 HB3 -0.01 -0.00 0.01 -0.04 3.20 3.15 1dquA1 HIS 462 HD2 -0.06 0.00 0.01 -0.04 6.97 6.88 1dquA1 HIS 462 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.68 1dquA1 THR 463 H 0.07 0.59 0.11 -0.55 8.28 8.51 1dquA1 THR 463 HA 0.02 -0.01 0.33 -0.75 4.39 3.98 1dquA1 THR 463 HB 0.02 -0.02 0.03 -0.04 4.32 4.31 1dquA1 THR 463 HG23 -0.08 0.04 0.08 -0.04 1.22 1.22 1dquA1 THR 464 H 0.07 0.57 -0.53 -0.55 8.28 7.84 1dquA1 THR 464 HA 0.05 -0.01 0.41 -0.75 4.39 4.08 1dquA1 THR 464 HB 0.07 0.23 0.23 -0.04 4.32 4.81 1dquA1 THR 464 HG23 0.06 -0.01 -0.14 -0.04 1.22 1.09 1dquA1 ALA 465 H 0.08 0.54 0.19 -0.55 8.40 8.66 1dquA1 ALA 465 HA 0.08 -0.05 0.38 -0.75 4.34 4.00 1dquA1 ALA 465 HB3 0.12 0.00 0.12 -0.04 1.41 1.62 1dquA1 LEU 466 H 0.09 0.74 -0.29 -0.55 8.37 8.36 1dquA1 LEU 466 HA 0.06 -0.03 0.39 -0.75 4.35 4.01 1dquA1 LEU 466 HB2 0.05 -0.03 0.03 -0.04 1.64 1.65 1dquA1 LEU 466 HB3 0.04 0.14 0.13 -0.04 1.64 1.92 1dquA1 LEU 466 HG 0.02 0.00 -0.16 -0.04 1.64 1.46 1dquA1 LEU 466 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.89 1dquA1 LEU 466 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.83 1dquA1 ILE 467 H 0.04 0.53 0.08 -0.55 8.25 8.35 1dquA1 ILE 467 HA 0.05 -0.04 0.45 -0.75 4.18 3.88 1dquA1 ILE 467 HB 0.02 0.19 0.25 -0.04 1.89 2.31 1dquA1 ILE 467 HG12 -0.02 0.02 0.06 -0.04 1.49 1.52 1dquA1 ILE 467 HG13 -0.03 -0.04 0.03 -0.04 1.21 1.13 1dquA1 ILE 467 HG23 0.01 0.00 -0.04 -0.04 0.93 0.86 1dquA1 ILE 467 HD13 0.03 -0.03 0.08 -0.04 0.88 0.92 1dquA1 SER 468 H 0.07 0.53 -0.20 -0.55 8.46 8.30 1dquA1 SER 468 HA 0.14 -0.02 0.45 -0.75 4.49 4.30 1dquA1 SER 468 HB2 0.08 0.07 0.01 -0.04 3.95 4.08 1dquA1 SER 468 HB3 0.10 -0.05 0.05 -0.04 3.93 3.98 1dquA1 ASP 469 H 0.08 0.60 -0.08 -0.55 8.40 8.45 1dquA1 ASP 469 HA 0.07 0.00 0.40 -0.75 4.63 4.35 1dquA1 ASP 469 HB2 0.07 0.03 0.13 -0.04 2.71 2.89 1dquA1 ASP 469 HB3 0.06 0.09 0.16 -0.04 2.70 2.96 1dquA1 THR 470 H 0.08 0.54 -0.03 -0.55 8.28 8.33 1dquA1 THR 470 HA 0.07 -0.00 0.40 -0.75 4.39 4.11 1dquA1 THR 470 HB 0.09 0.02 0.10 -0.04 4.32 4.49 1dquA1 THR 470 HG23 0.05 -0.02 0.04 -0.04 1.22 1.25 1dquA1 PHE 471 H 0.23 0.70 -0.03 -0.55 8.34 8.68 1dquA1 PHE 471 HA 0.05 -0.05 0.36 -0.75 4.62 4.22 1dquA1 PHE 471 HB2 0.01 0.11 0.13 -0.04 3.15 3.36 1dquA1 PHE 471 HB3 0.02 -0.05 0.19 -0.04 3.06 3.18 1dquA1 PHE 471 HD2 -0.02 0.02 -0.06 -0.04 7.28 7.18 1dquA1 PHE 471 HE2 -0.13 -0.03 -0.22 -0.04 7.38 6.96 1dquA1 PHE 471 HZ -0.09 -0.04 -0.06 -0.04 7.32 7.09 1dquA1 ALA 472 H 0.20 0.44 0.06 -0.55 8.40 8.54 1dquA1 ALA 472 HA -0.03 -0.07 0.34 -0.75 4.34 3.83 1dquA1 ALA 472 HB3 0.09 0.02 0.09 -0.04 1.41 1.57 1dquA1 LYS 473 H 0.05 0.37 -0.84 -0.55 8.42 7.45 1dquA1 LYS 473 HA 0.01 0.01 0.44 -0.75 4.32 4.03 1dquA1 LYS 473 HB2 0.04 0.24 0.15 -0.04 1.87 2.26 1dquA1 LYS 473 HB3 0.04 0.03 0.25 -0.04 1.79 2.07 1dquA1 LYS 473 HG2 0.02 -0.05 -0.06 -0.04 1.46 1.32 1dquA1 LYS 473 HG3 0.01 -0.04 0.01 -0.04 1.46 1.41 1dquA1 LYS 473 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 1dquA1 LYS 473 HD3 0.03 0.05 -0.03 -0.04 1.68 1.70 1dquA1 LYS 473 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 1dquA1 LYS 473 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1dquA1 ALA 474 H 0.03 0.50 0.22 -0.55 8.40 8.60 1dquA1 ALA 474 HA 0.01 0.02 0.46 -0.75 4.34 4.08 1dquA1 ALA 474 HB3 0.05 -0.01 0.20 -0.04 1.41 1.61 1dquA1 TYR 475 H -0.09 0.54 0.00 -0.55 8.29 8.20 1dquA1 TYR 475 HA -0.20 -0.07 0.32 -0.75 4.56 3.86 1dquA1 TYR 475 HB2 -0.98 0.01 -0.14 -0.04 3.06 1.91 1dquA1 TYR 475 HB3 -0.34 0.20 -0.07 -0.04 2.98 2.72 1dquA1 TYR 475 HD2 -0.19 0.04 -0.05 -0.04 7.15 6.92 1dquA1 TYR 475 HE2 -0.04 -0.04 -0.12 -0.04 6.85 6.61 1dquA1 ALA 476 H -0.05 0.51 -0.51 -0.55 8.40 7.81 1dquA1 ALA 476 HA -0.27 -0.06 0.56 -0.75 4.34 3.81 1dquA1 ALA 476 HB3 -0.07 0.03 0.19 -0.04 1.41 1.53 1dquA1 LYS 477 H -0.05 1.41 0.05 -0.55 8.42 9.27 1dquA1 LYS 477 HA -0.05 0.20 1.22 -0.75 4.32 4.94 1dquA1 LYS 477 HB2 -0.01 0.01 0.24 -0.04 1.87 2.06 1dquA1 LYS 477 HB3 -0.01 -0.11 0.06 -0.04 1.79 1.69 1dquA1 LYS 477 HG2 -0.02 -0.05 0.06 -0.04 1.46 1.41 1dquA1 LYS 477 HG3 -0.03 0.05 -0.11 -0.04 1.46 1.33 1dquA1 LYS 477 HD2 -0.00 0.02 -0.06 -0.04 1.69 1.61 1dquA1 LYS 477 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 1dquA1 LYS 477 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 1dquA1 LYS 477 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.92 1dquA1 GLN 478 H -0.01 0.28 0.04 -0.55 8.47 8.23 1dquA1 GLN 478 HA -0.01 0.27 0.88 -0.75 4.36 4.74 1dquA1 GLN 478 HB2 0.04 -0.16 0.01 -0.04 2.15 2.00 1dquA1 GLN 478 HB3 0.02 0.00 0.11 -0.04 2.02 2.12 1dquA1 GLN 478 HG2 0.01 0.09 -0.16 -0.04 2.40 2.30 1dquA1 GLN 478 HG3 0.01 0.02 0.03 -0.04 2.39 2.40 1dquA1 GLN 478 HE21 0.04 0.03 -0.03 -0.04 6.97 6.97 1dquA1 GLN 478 HE22 0.05 -0.08 -0.03 -0.04 7.69 7.59 1dquA1 GLY 479 H -0.09 0.54 -0.10 -0.55 8.43 8.22 1dquA1 GLY 479 HA2 -0.18 0.19 0.35 -0.51 4.01 3.86 1dquA1 GLY 479 HA3 -0.03 0.03 0.46 -0.51 4.01 3.96 1dquA1 MET 480 H 0.08 0.20 0.20 -0.55 8.47 8.41 1dquA1 MET 480 HA 0.22 0.00 0.36 -0.75 4.52 4.34 1dquA1 MET 480 HB2 0.08 0.06 0.12 -0.04 2.15 2.37 1dquA1 MET 480 HB3 0.12 0.00 0.12 -0.04 2.03 2.22 1dquA1 MET 480 HG2 0.07 0.02 0.12 -0.04 2.63 2.80 1dquA1 MET 480 HG3 0.06 0.05 0.07 -0.04 2.56 2.69 1dquA1 MET 480 HE3 -0.01 -0.01 0.05 -0.04 2.10 2.10 1dquA1 ARG 481 H 0.09 0.43 -0.49 -0.55 8.46 7.94 1dquA1 ARG 481 HA 0.08 0.05 0.42 -0.75 4.34 4.14 1dquA1 ARG 481 HB2 0.05 0.09 0.11 -0.04 1.90 2.11 1dquA1 ARG 481 HB3 0.06 -0.02 0.03 -0.04 1.80 1.82 1dquA1 ARG 481 HG2 0.05 -0.06 -0.10 -0.04 1.67 1.52 1dquA1 ARG 481 HG3 0.04 -0.00 0.04 -0.04 1.67 1.71 1dquA1 ARG 481 HD2 0.03 0.02 0.01 -0.04 3.22 3.23 1dquA1 ARG 481 HD3 0.03 0.03 0.01 -0.04 3.22 3.25 1dquA1 ALA 482 H 0.13 0.38 -0.24 -0.55 8.40 8.13 1dquA1 ALA 482 HA 0.13 0.02 0.35 -0.75 4.34 4.08 1dquA1 ALA 482 HB3 0.13 0.03 -0.02 -0.04 1.41 1.51 1dquA1 TYR 483 H 0.36 0.25 -0.31 -0.55 8.29 8.04 1dquA1 TYR 483 HA 0.34 0.04 0.37 -0.75 4.56 4.56 1dquA1 TYR 483 HB2 0.20 0.01 0.08 -0.04 3.06 3.30 1dquA1 TYR 483 HB3 0.11 0.10 0.16 -0.04 2.98 3.31 1dquA1 TYR 483 HD2 0.00 0.01 -0.00 -0.04 7.15 7.12 1dquA1 TYR 483 HE2 -0.10 0.02 -0.03 -0.04 6.85 6.70 1dquA1 GLY 484 H 0.19 0.42 -0.11 -0.55 8.43 8.38 1dquA1 GLY 484 HA2 -0.09 -0.08 0.36 -0.51 4.01 3.68 1dquA1 GLY 484 HA3 0.04 0.10 0.33 -0.51 4.01 3.96 1dquA1 GLU 485 H 0.06 0.67 -0.03 -0.55 8.60 8.75 1dquA1 GLU 485 HA 0.00 0.03 0.45 -0.75 4.29 4.02 1dquA1 GLU 485 HB2 0.06 0.00 0.11 -0.04 2.09 2.22 1dquA1 GLU 485 HB3 0.03 0.00 -0.02 -0.04 1.99 1.97 1dquA1 GLU 485 HG2 0.02 0.01 0.01 -0.04 2.34 2.33 1dquA1 GLU 485 HG3 0.03 -0.02 0.01 -0.04 2.34 2.31 1dquA1 LEU 486 H 0.08 0.40 0.12 -0.55 8.37 8.42 1dquA1 LEU 486 HA 0.01 0.02 0.43 -0.75 4.35 4.07 1dquA1 LEU 486 HB2 0.22 0.10 0.13 -0.04 1.64 2.04 1dquA1 LEU 486 HB3 0.10 -0.05 -0.02 -0.04 1.64 1.62 1dquA1 LEU 486 HG 0.16 -0.09 0.07 -0.04 1.64 1.74 1dquA1 LEU 486 HD13 0.10 -0.01 -0.04 -0.04 0.93 0.94 1dquA1 LEU 486 HD23 0.05 -0.03 -0.04 -0.04 0.89 0.83 1dquA1 VAL 487 H -0.09 0.51 0.08 -0.55 8.24 8.19 1dquA1 VAL 487 HA -0.22 0.12 0.90 -0.75 4.13 4.18 1dquA1 VAL 487 HB -0.86 0.02 0.22 -0.04 2.12 1.46 1dquA1 VAL 487 HG13 -0.41 -0.02 -0.12 -0.04 0.97 0.38 1dquA1 VAL 487 HG23 -0.58 -0.02 -0.01 -0.04 0.95 0.30 1dquA1 GLN 488 H -0.42 0.34 0.07 -0.55 8.47 7.91 1dquA1 GLN 488 HA -0.24 -0.01 0.42 -0.75 4.36 3.78 1dquA1 GLN 488 HB2 -0.24 -0.05 0.16 -0.04 2.15 1.98 1dquA1 GLN 488 HB3 -0.10 0.00 0.11 -0.04 2.02 1.99 1dquA1 GLN 488 HG2 -0.07 0.00 -0.03 -0.04 2.40 2.26 1dquA1 GLN 488 HG3 -0.19 -0.01 0.01 -0.04 2.39 2.15 1dquA1 GLN 488 HE21 0.15 -0.01 -0.00 -0.04 6.97 7.07 1dquA1 GLN 488 HE22 0.05 0.02 -0.01 -0.04 7.69 7.72 1dquA1 GLU 489 H -0.08 0.44 0.14 -0.55 8.60 8.56 1dquA1 GLU 489 HA -0.04 -0.06 0.39 -0.75 4.29 3.82 1dquA1 GLU 489 HB2 -0.02 -0.04 -0.00 -0.04 2.09 1.98 1dquA1 GLU 489 HB3 -0.02 -0.05 0.13 -0.04 1.99 2.00 1dquA1 GLU 489 HG2 -0.04 0.31 0.22 -0.04 2.34 2.79 1dquA1 GLU 489 HG3 -0.04 0.08 0.02 -0.04 2.34 2.36 1dquA1 PRO 490 HA -0.04 0.02 0.39 -0.51 4.44 4.31 1dquA1 PRO 490 HB2 -0.07 0.05 0.10 -0.04 2.28 2.32 1dquA1 PRO 490 HB3 -0.04 -0.04 0.07 -0.04 2.02 1.96 1dquA1 PRO 490 HG2 -0.07 0.46 -0.09 -0.04 2.03 2.30 1dquA1 PRO 490 HG3 -0.04 -0.04 0.02 -0.04 2.03 1.93 1dquA1 PRO 490 HD2 -0.11 0.06 -1.11 -0.04 3.68 2.48 1dquA1 PRO 490 HD3 -0.06 0.13 -0.07 -0.04 3.65 3.61 1dquA1 GLU 491 H -0.10 0.51 0.03 -0.55 8.60 8.50 1dquA1 GLU 491 HA -0.06 -0.08 0.33 -0.75 4.29 3.72 1dquA1 GLU 491 HB2 -0.13 0.22 0.20 -0.04 2.09 2.34 1dquA1 GLU 491 HB3 -0.09 -0.01 0.14 -0.04 1.99 1.99 1dquA1 GLU 491 HG2 -0.08 -0.07 -0.00 -0.04 2.34 2.16 1dquA1 GLU 491 HG3 -0.09 -0.04 0.05 -0.04 2.34 2.21 1dquA1 MET 492 H -0.06 0.58 -0.11 -0.55 8.47 8.33 1dquA1 MET 492 HA -0.02 -0.02 0.44 -0.75 4.52 4.17 1dquA1 MET 492 HB2 -0.02 0.03 0.13 -0.04 2.15 2.25 1dquA1 MET 492 HB3 -0.01 -0.03 0.04 -0.04 2.03 1.99 1dquA1 MET 492 HG2 -0.04 -0.06 -0.00 -0.04 2.63 2.49 1dquA1 MET 492 HG3 -0.05 0.10 -0.22 -0.04 2.56 2.34 1dquA1 MET 492 HE3 -0.02 -0.02 -0.04 -0.04 2.10 1.97 1dquA1 ALA 493 H -0.03 0.98 0.19 -0.55 8.40 9.00 1dquA1 ALA 493 HA -0.01 -0.10 0.37 -0.75 4.34 3.84 1dquA1 ALA 493 HB3 -0.02 -0.09 0.15 -0.04 1.41 1.41 1dquA1 ASN 494 H -0.02 0.91 -0.29 -0.55 8.53 8.58 1dquA1 ASN 494 HA -0.00 0.14 0.90 -0.75 4.76 5.04 1dquA1 ASN 494 HB2 -0.02 0.03 -0.01 -0.04 2.88 2.84 1dquA1 ASN 494 HB3 -0.00 -0.08 0.04 -0.04 2.79 2.71 1dquA1 ASN 494 HD21 -0.03 -0.05 -0.04 -0.04 7.03 6.88 1dquA1 ASN 494 HD22 -0.03 -0.03 -0.08 -0.04 7.74 7.56 1dquA1 GLY 495 H -0.01 0.61 0.10 -0.55 8.43 8.59 1dquA1 GLY 495 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 1dquA1 GLY 495 HA3 0.02 0.06 0.55 -0.51 4.01 4.12 1dquA1 VAL 496 H -0.02 0.48 0.13 -0.55 8.24 8.28 1dquA1 VAL 496 HA 0.00 0.11 0.51 -0.75 4.13 4.00 1dquA1 VAL 496 HB -0.07 -0.09 0.10 -0.04 2.12 2.01 1dquA1 VAL 496 HG13 -0.09 -0.06 -0.02 -0.04 0.97 0.77 1dquA1 VAL 496 HG23 -0.03 0.07 0.01 -0.04 0.95 0.96 1dquA1 ASP 497 H 0.01 0.22 0.23 -0.55 8.40 8.31 1dquA1 ASP 497 HA 0.09 0.11 0.37 -0.75 4.63 4.45 1dquA1 ASP 497 HB2 -0.03 -0.09 0.15 -0.04 2.71 2.70 1dquA1 ASP 497 HB3 -0.01 0.04 -0.11 -0.04 2.70 2.59 1dquA1 VAL 498 H -0.33 0.07 -0.21 -0.55 8.24 7.21 1dquA1 VAL 498 HA -0.65 0.08 0.25 -0.75 4.13 3.06 1dquA1 VAL 498 HB -0.36 -0.03 -0.04 -0.04 2.12 1.65 1dquA1 VAL 498 HG13 -0.34 0.00 -0.19 -0.04 0.97 0.41 1dquA1 VAL 498 HG23 -1.25 0.00 -0.01 -0.04 0.95 -0.35 1dquA1 VAL 499 H -0.10 0.47 -0.50 -0.55 8.24 7.56 1dquA1 VAL 499 HA -0.03 -0.06 0.29 -0.75 4.13 3.58 1dquA1 VAL 499 HB -0.00 0.17 -0.00 -0.04 2.12 2.24 1dquA1 VAL 499 HG13 0.00 -0.03 -0.22 -0.04 0.97 0.68 1dquA1 VAL 499 HG23 -0.04 -0.04 -0.05 -0.04 0.95 0.77 1dquA1 THR 500 H 0.04 0.51 -0.32 -0.55 8.28 7.97 1dquA1 THR 500 HA 0.09 0.08 0.64 -0.75 4.39 4.45 1dquA1 THR 500 HB 0.14 -0.08 0.22 -0.04 4.32 4.56 1dquA1 THR 500 HG23 0.09 -0.03 0.03 -0.04 1.22 1.26 1dquA1 HIS 501 H 0.20 0.52 -0.30 -0.55 8.41 8.28 1dquA1 HIS 501 HA 0.07 0.11 0.32 -0.75 4.63 4.38 1dquA1 HIS 501 HB2 0.06 0.10 0.10 -0.04 3.26 3.47 1dquA1 HIS 501 HB3 0.08 -1.02 0.22 -0.04 3.20 2.44 1dquA1 HIS 501 HD2 0.03 0.12 0.07 -0.04 6.97 7.14 1dquA1 HIS 501 HE1 0.04 0.00 0.00 -0.04 7.75 7.75 1dquA1 GLN 502 H 0.35 0.11 0.05 -0.55 8.47 8.44 1dquA1 GLN 502 HA 0.14 0.05 0.44 -0.75 4.36 4.23 1dquA1 GLN 502 HB2 0.13 0.01 0.08 -0.04 2.15 2.32 1dquA1 GLN 502 HB3 0.11 -0.00 0.06 -0.04 2.02 2.15 1dquA1 GLN 502 HG2 0.38 -0.08 0.15 -0.04 2.40 2.80 1dquA1 GLN 502 HG3 0.17 0.05 0.06 -0.04 2.39 2.63 1dquA1 GLN 502 HE21 0.15 0.03 0.00 -0.04 6.97 7.11 1dquA1 GLN 502 HE22 0.28 0.01 0.02 -0.04 7.69 7.96 1dquA1 LYS 503 H 0.15 0.19 -0.08 -0.55 8.42 8.13 1dquA1 LYS 503 HA 0.09 -0.14 0.44 -0.75 4.32 3.95 1dquA1 LYS 503 HB2 0.11 -0.02 0.15 -0.04 1.87 2.07 1dquA1 LYS 503 HB3 0.16 0.14 0.14 -0.04 1.79 2.19 1dquA1 LYS 503 HG2 0.07 -0.00 -0.01 -0.04 1.46 1.48 1dquA1 LYS 503 HG3 0.06 -0.05 0.07 -0.04 1.46 1.50 1dquA1 LYS 503 HD2 0.07 -0.01 0.03 -0.04 1.69 1.74 1dquA1 LYS 503 HD3 0.10 0.06 0.02 -0.04 1.68 1.82 1dquA1 LYS 503 HE2 0.07 0.02 -0.02 -0.04 2.99 3.02 1dquA1 LYS 503 HE3 0.05 -0.02 0.00 -0.04 2.99 2.98 1dquA1 TRP 504 H 0.33 0.50 -0.18 -0.55 7.97 8.07 1dquA1 TRP 504 HA 0.08 0.01 0.26 -0.75 4.62 4.22 1dquA1 TRP 504 HB2 0.06 0.04 -0.11 -0.04 3.23 3.18 1dquA1 TRP 504 HB3 0.04 0.27 -0.02 -0.04 3.23 3.48 1dquA1 TRP 504 HD1 0.07 -0.01 -0.10 -0.04 7.22 7.14 1dquA1 TRP 504 HE1 -0.07 0.02 -0.04 -0.04 10.20 10.07 1dquA1 TRP 504 HE3 0.02 0.11 -0.25 -0.04 7.59 7.42 1dquA1 TRP 504 HZ2 -0.17 0.02 -0.04 -0.04 7.44 7.21 1dquA1 TRP 504 HZ3 0.00 -0.03 -0.08 -0.04 7.13 6.99 1dquA1 TRP 504 HH2 -0.01 -0.09 -0.07 -0.04 7.19 6.99 1dquA1 SER 505 H 0.26 0.30 -0.25 -0.55 8.46 8.22 1dquA1 SER 505 HA -0.12 0.01 0.40 -0.75 4.49 4.02 1dquA1 SER 505 HB2 0.07 -0.08 -0.03 -0.04 3.95 3.87 1dquA1 SER 505 HB3 0.08 -0.05 0.06 -0.04 3.93 3.98 1dquA1 GLY 506 H 0.02 0.33 -0.05 -0.55 8.43 8.18 1dquA1 GLY 506 HA2 -0.12 0.03 0.28 -0.51 4.01 3.70 1dquA1 GLY 506 HA3 0.04 0.21 0.89 -0.51 4.01 4.63 1dquA1 ALA 507 H 0.05 0.30 0.14 -0.55 8.40 8.35 1dquA1 ALA 507 HA 0.05 0.09 0.39 -0.75 4.34 4.11 1dquA1 ALA 507 HB3 0.06 0.01 -0.04 -0.04 1.41 1.40 1dquA1 ASN 508 H 0.04 0.18 0.02 -0.55 8.53 8.22 1dquA1 ASN 508 HA 0.01 0.05 0.44 -0.75 4.76 4.51 1dquA1 ASN 508 HB2 0.03 0.07 0.06 -0.04 2.88 3.00 1dquA1 ASN 508 HB3 0.01 0.06 0.09 -0.04 2.79 2.91 1dquA1 ASN 508 HD21 0.04 0.01 0.02 -0.04 7.03 7.06 1dquA1 ASN 508 HD22 0.03 -0.01 -0.02 -0.04 7.74 7.69 1dquA1 TYR 509 H 0.09 0.06 -0.35 -0.55 8.29 7.54 1dquA1 TYR 509 HA -0.08 0.04 0.22 -0.75 4.56 3.99 1dquA1 TYR 509 HB2 -0.18 -0.02 0.09 -0.04 3.06 2.91 1dquA1 TYR 509 HB3 -0.16 0.20 0.11 -0.04 2.98 3.09 1dquA1 TYR 509 HD2 -0.14 0.02 -0.07 -0.04 7.15 6.91 1dquA1 TYR 509 HE2 -0.13 0.02 -0.07 -0.04 6.85 6.63 1dquA1 VAL 510 H 0.07 0.46 -0.10 -0.55 8.24 8.12 1dquA1 VAL 510 HA -0.11 0.03 0.44 -0.75 4.13 3.74 1dquA1 VAL 510 HB 0.02 0.04 0.15 -0.04 2.12 2.29 1dquA1 VAL 510 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 1dquA1 VAL 510 HG23 0.09 0.07 0.02 -0.04 0.95 1.09 1dquA1 ASP 511 H -0.01 0.68 -0.08 -0.55 8.40 8.44 1dquA1 ASP 511 HA -0.03 -0.05 0.37 -0.75 4.63 4.16 1dquA1 ASP 511 HB2 -0.00 0.03 0.14 -0.04 2.71 2.84 1dquA1 ASP 511 HB3 -0.02 0.12 0.35 -0.04 2.70 3.11 1dquA1 ASN 512 H -0.06 0.59 0.06 -0.55 8.53 8.58 1dquA1 ASN 512 HA -0.06 -0.04 0.34 -0.75 4.76 4.26 1dquA1 ASN 512 HB2 -0.11 0.12 0.01 -0.04 2.88 2.85 1dquA1 ASN 512 HB3 -0.08 -0.01 0.00 -0.04 2.79 2.67 1dquA1 ASN 512 HD21 -0.02 -0.00 -0.01 -0.04 7.03 6.96 1dquA1 ASN 512 HD22 -0.03 0.03 -0.03 -0.04 7.74 7.67 1dquA1 MET 513 H -0.18 0.36 -0.73 -0.55 8.47 7.38 1dquA1 MET 513 HA -0.18 -0.00 0.38 -0.75 4.52 3.97 1dquA1 MET 513 HB2 -0.18 0.39 0.36 -0.04 2.15 2.68 1dquA1 MET 513 HB3 -0.15 -0.12 0.01 -0.04 2.03 1.73 1dquA1 MET 513 HG2 -0.62 0.13 0.08 -0.04 2.63 2.17 1dquA1 MET 513 HG3 -0.47 -0.09 -0.00 -0.04 2.56 1.95 1dquA1 MET 513 HE3 -0.10 -0.01 -0.02 -0.04 2.10 1.93 1dquA1 LEU 514 H -0.08 0.61 0.14 -0.55 8.37 8.49 1dquA1 LEU 514 HA -0.05 -0.03 0.52 -0.75 4.35 4.04 1dquA1 LEU 514 HB2 -0.04 0.13 0.19 -0.04 1.64 1.88 1dquA1 LEU 514 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.55 1dquA1 LEU 514 HG -0.05 0.04 0.09 -0.04 1.64 1.68 1dquA1 LEU 514 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 1dquA1 LEU 514 HD23 -0.03 -0.02 0.04 -0.04 0.89 0.85 1dquA1 LYS 515 H -0.05 0.55 -0.11 -0.55 8.42 8.25 1dquA1 LYS 515 HA -0.03 -0.01 0.26 -0.75 4.32 3.79 1dquA1 LYS 515 HB2 -0.04 0.06 0.08 -0.04 1.87 1.93 1dquA1 LYS 515 HB3 -0.03 0.01 -0.08 -0.04 1.79 1.65 1dquA1 LYS 515 HG2 -0.02 -0.01 -0.01 -0.04 1.46 1.38 1dquA1 LYS 515 HG3 -0.02 -0.02 -0.04 -0.04 1.46 1.33 1dquA1 LYS 515 HD2 -0.03 0.00 -0.06 -0.04 1.69 1.56 1dquA1 LYS 515 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.58 1dquA1 LYS 515 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1dquA1 LYS 515 HE3 -0.01 -0.03 -0.08 -0.04 2.99 2.82 1dquA1 MET 516 H -0.06 0.33 -0.72 -0.55 8.47 7.47 1dquA1 MET 516 HA -0.04 -0.04 0.41 -0.75 4.52 4.09 1dquA1 MET 516 HB2 -0.07 -0.04 0.12 -0.04 2.15 2.11 1dquA1 MET 516 HB3 -0.08 0.55 0.33 -0.04 2.03 2.80 1dquA1 MET 516 HG2 -0.06 -0.03 -0.07 -0.04 2.63 2.43 1dquA1 MET 516 HG3 -0.05 -0.05 -0.17 -0.04 2.56 2.26 1dquA1 MET 516 HE3 -0.06 -0.02 -0.02 -0.04 2.10 1.97 1dquA1 ILE 517 H -0.05 0.30 -0.02 -0.55 8.25 7.93 1dquA1 ILE 517 HA -0.03 0.05 0.53 -0.75 4.18 3.98 1dquA1 ILE 517 HB -0.03 -0.01 0.06 -0.04 1.89 1.87 1dquA1 ILE 517 HG12 -0.05 0.24 0.45 -0.04 1.49 2.09 1dquA1 ILE 517 HG13 -0.03 -0.19 0.29 -0.04 1.21 1.23 1dquA1 ILE 517 HG23 -0.04 -0.01 0.02 -0.04 0.93 0.87 1dquA1 ILE 517 HD13 -0.04 -0.03 -0.01 -0.04 0.88 0.75 1dquA1 THR 518 H -0.03 0.08 0.18 -0.55 8.28 7.96 1dquA1 THR 518 HA -0.02 -0.09 0.31 -0.75 4.39 3.84 1dquA1 THR 518 HB -0.03 0.26 -0.11 -0.04 4.32 4.40 1dquA1 THR 518 HG23 -0.02 -0.01 -0.42 -0.04 1.22 0.73 1dquA1 GLY 519 H -0.03 0.12 -1.00 -0.55 8.43 6.97 1dquA1 GLY 519 HA2 -0.02 -0.17 0.30 -0.51 4.01 3.61 1dquA1 GLY 519 HA3 -0.02 0.05 0.30 -0.51 4.01 3.83 1dquA1 GLY 520 H -0.02 0.07 0.05 -0.55 8.43 7.98 1dquA1 GLY 520 HA2 -0.01 -0.06 0.21 -0.51 4.01 3.65 1dquA1 GLY 520 HA3 -0.01 0.11 0.21 -0.51 4.01 3.80