============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 92 rings ring int. center anis. iso. TYR 1 0.840 1.239 19.338 64.625 -99.200 -91.000 HIS 14 0.900 13.399 28.218 48.821 -99.200 -91.000 PHE 16 1.000 15.604 27.708 43.683 -99.200 -91.000 TRP 18 1.040 19.428 34.192 47.955 -99.200 -91.000 TRP6 18 1.020 19.583 36.275 49.074 -99.200 -91.000 TRP 20 1.040 25.885 27.295 53.372 -99.200 -91.000 TRP6 20 1.020 23.630 26.898 52.757 -99.200 -91.000 TYR 30 0.840 15.110 43.656 53.496 -99.200 -91.000 PHE 36 1.000 11.122 39.472 55.295 -99.200 -91.000 TYR 51 0.840 30.437 19.287 36.051 -99.200 -91.000 PHE 54 1.000 28.431 25.077 33.953 -99.200 -91.000 TRP 57 1.040 15.984 24.178 38.858 -99.200 -91.000 TRP6 57 1.020 14.558 22.790 40.145 -99.200 -91.000 TRP 58 1.040 16.933 19.876 37.121 -99.200 -91.000 TRP6 58 1.020 18.472 18.237 36.384 -99.200 -91.000 TYR 61 0.840 15.649 19.999 45.573 -99.200 -91.000 TYR 66 0.840 22.324 11.732 54.549 -99.200 -91.000 PHE 78 1.000 23.716 24.751 57.482 -99.200 -91.000 TYR 93 0.840 12.070 27.646 59.905 -99.200 -91.000 HIS 100 0.900 15.219 11.888 46.368 -99.200 -91.000 TYR 117 0.840 33.438 5.614 44.124 -99.200 -91.000 PHE 118 1.000 28.181 10.227 42.611 -99.200 -91.000 PHE 125 1.000 24.506 6.530 46.590 -99.200 -91.000 TYR 130 0.840 22.138 5.803 53.101 -99.200 -91.000 TRP 133 1.040 23.180 -5.672 51.874 -99.200 -91.000 TRP6 133 1.020 23.112 -7.388 53.505 -99.200 -91.000 PHE 135 1.000 20.112 3.144 47.901 -99.200 -91.000 TYR 150 0.840 2.712 10.154 40.989 -99.200 -91.000 TYR 173 0.840 23.076 1.755 58.313 -99.200 -91.000 TYR 181 0.840 21.241 15.867 56.520 -99.200 -91.000 HIS 184 0.900 26.343 17.966 61.830 -99.200 -91.000 PHE 193 1.000 15.434 19.318 60.054 -99.200 -91.000 HIS 200 0.900 6.804 10.455 45.518 -99.200 -91.000 TRP 202 1.040 4.981 3.290 52.927 -99.200 -91.000 TRP6 202 1.020 2.773 2.708 52.312 -99.200 -91.000 HIS 214 0.900 19.943 15.195 69.401 -99.200 -91.000 TRP 220 1.040 20.951 30.798 69.382 -99.200 -91.000 TRP6 220 1.020 22.549 29.277 68.555 -99.200 -91.000 PHE 221 1.000 15.509 27.579 68.429 -99.200 -91.000 PHE 228 1.000 6.954 25.048 60.895 -99.200 -91.000 TYR 230 0.840 8.498 23.923 55.839 -99.200 -91.000 TYR 246 0.840 1.970 12.065 54.171 -99.200 -91.000 PHE 247 1.000 -4.004 17.276 58.224 -99.200 -91.000 PHE 255 1.000 2.885 22.024 46.527 -99.200 -91.000 TYR 257 0.840 -3.205 30.415 50.247 -99.200 -91.000 TRP 268 1.040 -6.701 32.351 33.472 -99.200 -91.000 TRP6 268 1.020 -4.869 30.856 33.459 -99.200 -91.000 TYR 275 0.840 -17.456 33.575 42.622 -99.200 -91.000 TRP 279 1.040 -8.051 32.192 50.561 -99.200 -91.000 TRP6 279 1.020 -7.862 31.082 48.475 -99.200 -91.000 TRP 283 1.040 -12.572 29.211 48.636 -99.200 -91.000 TRP6 283 1.020 -12.115 29.812 46.395 -99.200 -91.000 PHE 285 1.000 -7.522 26.348 49.714 -99.200 -91.000 PHE 294 1.000 3.677 26.717 48.574 -99.200 -91.000 HIS 298 0.900 11.817 24.184 44.941 -99.200 -91.000 HIS 304 0.900 10.503 21.332 36.469 -99.200 -91.000 PHE 314 1.000 11.001 36.049 38.534 -99.200 -91.000 TRP 315 1.040 9.394 34.753 35.126 -99.200 -91.000 TRP6 315 1.020 11.234 35.808 34.074 -99.200 -91.000 TYR 320 0.840 4.967 36.782 43.097 -99.200 -91.000 PHE 326 1.000 -7.176 37.088 49.664 -99.200 -91.000 HIS 330 0.900 -7.856 34.472 54.660 -99.200 -91.000 TYR 332 0.840 -5.650 28.039 55.042 -99.200 -91.000 PHE 334 1.000 4.996 30.374 59.618 -99.200 -91.000 TYR 341 0.840 17.973 30.979 39.912 -99.200 -91.000 TRP 343 1.040 14.230 30.617 34.059 -99.200 -91.000 TRP6 343 1.020 12.765 31.051 35.867 -99.200 -91.000 PHE 347 1.000 7.240 30.095 28.732 -99.200 -91.000 TRP 356 1.040 18.192 23.691 31.286 -99.200 -91.000 TRP6 356 1.020 20.400 24.508 31.522 -99.200 -91.000 TRP 381 1.040 21.616 36.875 43.321 -99.200 -91.000 TRP6 381 1.020 21.345 34.568 43.769 -99.200 -91.000 HIS 385 0.900 14.524 39.010 50.139 -99.200 -91.000 TRP 387 1.040 10.342 42.920 44.214 -99.200 -91.000 TRP6 387 1.020 8.840 41.895 42.698 -99.200 -91.000 PHE 396 1.000 -2.169 44.230 56.677 -99.200 -91.000 PHE 405 1.000 -11.898 37.693 56.164 -99.200 -91.000 TRP 408 1.040 -16.206 40.112 51.823 -99.200 -91.000 TRP6 408 1.020 -14.180 39.402 50.826 -99.200 -91.000 TYR 409 0.840 -17.423 46.837 48.871 -99.200 -91.000 PHE 418 1.000 -8.922 40.682 53.865 -99.200 -91.000 PHE 425 1.000 -10.776 48.032 55.318 -99.200 -91.000 PHE 428 1.000 -6.416 42.733 48.075 -99.200 -91.000 TRP 433 1.040 -15.748 48.896 37.651 -99.200 -91.000 TRP6 433 1.020 -16.325 46.748 36.850 -99.200 -91.000 PHE 435 1.000 -13.394 50.502 45.978 -99.200 -91.000 TYR 448 0.840 -4.663 54.516 60.416 -99.200 -91.000 TYR 467 0.840 -6.214 62.481 54.882 -99.200 -91.000 HIS 475 0.900 -13.822 58.205 48.647 -99.200 -91.000 PHE 476 1.000 -9.874 52.684 52.157 -99.200 -91.000 PHE 486 1.000 -1.775 45.232 46.771 -99.200 -91.000 HIS 490 0.900 1.023 48.556 59.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xd1A1 TYR 2 HA 0.16 -0.10 0.17 -0.75 4.56 4.04 1xd1A1 TYR 2 HB2 0.01 -0.04 -0.01 -0.04 3.06 2.97 1xd1A1 TYR 2 HB3 0.02 0.08 0.12 -0.04 2.98 3.16 1xd1A1 TYR 2 HD2 0.02 -0.05 -0.04 -0.04 7.15 7.03 1xd1A1 TYR 2 HE2 0.04 0.06 -0.01 -0.04 6.85 6.90 1xd1A1 SER 3 H 0.07 0.26 0.09 -0.55 8.46 8.34 1xd1A1 SER 3 HA -0.18 0.12 0.64 -0.75 4.49 4.32 1xd1A1 SER 3 HB2 -0.03 0.05 0.12 -0.04 3.95 4.05 1xd1A1 SER 3 HB3 -0.10 -0.09 0.06 -0.04 3.93 3.76 1xd1A1 PRO 4 HA -2.05 0.05 0.32 -0.51 4.44 2.25 1xd1A1 PRO 4 HB2 -0.57 -0.06 -0.02 -0.04 2.28 1.59 1xd1A1 PRO 4 HB3 -1.43 -0.01 -0.04 -0.04 2.02 0.50 1xd1A1 PRO 4 HG2 -1.22 0.07 0.04 -0.04 2.03 0.88 1xd1A1 PRO 4 HG3 -1.87 0.06 0.01 -0.04 2.03 0.18 1xd1A1 PRO 4 HD2 -0.39 0.06 0.20 -0.04 3.68 3.51 1xd1A1 PRO 4 HD3 -0.47 0.25 0.32 -0.04 3.65 3.70 1xd1A1 ASN 5 H -0.19 0.04 -0.28 -0.55 8.53 7.55 1xd1A1 ASN 5 HA 0.03 -0.00 0.25 -0.75 4.76 4.28 1xd1A1 ASN 5 HB2 0.06 0.28 0.18 -0.04 2.88 3.36 1xd1A1 ASN 5 HB3 0.15 -0.06 0.21 -0.04 2.79 3.06 1xd1A1 ASN 5 HD21 -0.03 0.47 0.12 -0.04 7.03 7.56 1xd1A1 ASN 5 HD22 0.01 0.11 0.09 -0.04 7.74 7.91 1xd1A1 THR 6 H -0.07 -0.09 -0.29 -0.55 8.28 7.29 1xd1A1 THR 6 HA 0.08 0.16 0.54 -0.75 4.39 4.41 1xd1A1 THR 6 HB 0.07 0.04 0.17 -0.04 4.32 4.55 1xd1A1 THR 6 HG23 0.14 -0.02 -0.21 -0.04 1.22 1.09 1xd1A1 GLN 7 H 0.02 0.23 0.20 -0.55 8.47 8.37 1xd1A1 GLN 7 HA -0.00 0.04 0.54 -0.75 4.36 4.19 1xd1A1 GLN 7 HB2 -0.01 0.16 0.23 -0.04 2.15 2.49 1xd1A1 GLN 7 HB3 -0.01 0.07 -0.05 -0.04 2.02 1.99 1xd1A1 GLN 7 HG2 -0.02 -0.08 0.09 -0.04 2.40 2.36 1xd1A1 GLN 7 HG3 -0.04 0.01 0.08 -0.04 2.39 2.41 1xd1A1 GLN 7 HE21 -0.01 0.02 0.01 -0.04 6.97 6.94 1xd1A1 GLN 7 HE22 -0.01 0.01 0.00 -0.04 7.69 7.65 1xd1A1 GLN 8 H -0.00 0.08 0.16 -0.55 8.47 8.16 1xd1A1 GLN 8 HA -0.00 0.01 0.37 -0.75 4.36 3.98 1xd1A1 GLN 8 HB2 -0.00 -0.01 0.17 -0.04 2.15 2.27 1xd1A1 GLN 8 HB3 -0.01 0.00 0.09 -0.04 2.02 2.06 1xd1A1 GLN 8 HG2 -0.01 0.03 0.01 -0.04 2.40 2.39 1xd1A1 GLN 8 HG3 -0.00 -0.01 0.05 -0.04 2.39 2.38 1xd1A1 GLN 8 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.87 1xd1A1 GLN 8 HE22 -0.01 0.05 -0.03 -0.04 7.69 7.66 1xd1A1 GLY 9 H -0.01 0.09 0.17 -0.55 8.43 8.14 1xd1A1 GLY 9 HA2 -0.02 0.01 0.35 -0.51 4.01 3.84 1xd1A1 GLY 9 HA3 -0.02 0.18 0.81 -0.51 4.01 4.47 1xd1A1 ARG 10 H 0.00 0.49 0.00 -0.55 8.46 8.40 1xd1A1 ARG 10 HA -0.04 0.21 0.92 -0.75 4.34 4.67 1xd1A1 ARG 10 HB2 0.02 -0.02 0.13 -0.04 1.90 1.99 1xd1A1 ARG 10 HB3 0.01 -0.10 -0.15 -0.04 1.80 1.52 1xd1A1 ARG 10 HG2 -0.02 0.12 -0.20 -0.04 1.67 1.53 1xd1A1 ARG 10 HG3 -0.01 -0.04 -0.37 -0.04 1.67 1.21 1xd1A1 ARG 10 HD2 0.01 -0.05 0.01 -0.04 3.22 3.15 1xd1A1 ARG 10 HD3 0.03 0.25 -0.34 -0.04 3.22 3.11 1xd1A1 THR 11 H -0.08 0.24 0.15 -0.55 8.28 8.04 1xd1A1 THR 11 HA 0.08 0.22 1.00 -0.75 4.39 4.93 1xd1A1 THR 11 HB -0.10 -0.00 0.14 -0.04 4.32 4.32 1xd1A1 THR 11 HG23 -0.01 0.02 -0.22 -0.04 1.22 0.97 1xd1A1 SER 12 H -0.11 0.12 0.12 -0.55 8.46 8.04 1xd1A1 SER 12 HA -0.64 0.34 0.97 -0.75 4.49 4.40 1xd1A1 SER 12 HB2 -0.25 -0.04 0.01 -0.04 3.95 3.63 1xd1A1 SER 12 HB3 -0.16 -0.02 -0.03 -0.04 3.93 3.68 1xd1A1 ILE 13 H -0.18 0.49 0.34 -0.55 8.25 8.35 1xd1A1 ILE 13 HA 0.14 0.19 0.92 -0.75 4.18 4.67 1xd1A1 ILE 13 HB 0.14 -0.04 -0.31 -0.04 1.89 1.64 1xd1A1 ILE 13 HG12 -0.04 0.13 -0.03 -0.04 1.49 1.51 1xd1A1 ILE 13 HG13 -0.00 -0.12 -0.36 -0.04 1.21 0.69 1xd1A1 ILE 13 HG23 0.13 0.02 -0.34 -0.04 0.93 0.70 1xd1A1 ILE 13 HD13 -0.14 -0.01 -0.27 -0.04 0.88 0.42 1xd1A1 VAL 14 H 0.08 0.68 0.35 -0.55 8.24 8.80 1xd1A1 VAL 14 HA 0.04 0.25 1.05 -0.75 4.13 4.72 1xd1A1 VAL 14 HB 0.10 0.04 -0.09 -0.04 2.12 2.13 1xd1A1 VAL 14 HG13 -0.26 0.04 0.00 -0.04 0.97 0.71 1xd1A1 VAL 14 HG23 -0.32 -0.04 -0.34 -0.04 0.95 0.22 1xd1A1 HIS 15 H 0.06 0.66 0.31 -0.55 8.41 8.90 1xd1A1 HIS 15 HA -0.01 0.22 0.90 -0.75 4.63 4.98 1xd1A1 HIS 15 HB2 -0.00 0.05 0.01 -0.04 3.26 3.28 1xd1A1 HIS 15 HB3 -0.03 -0.11 0.26 -0.04 3.20 3.28 1xd1A1 HIS 15 HD2 -0.07 -0.15 0.01 -0.04 6.97 6.71 1xd1A1 HIS 15 HE1 0.26 -0.00 -0.25 -0.04 7.75 7.71 1xd1A1 LEU 16 H -0.08 0.45 0.09 -0.55 8.37 8.29 1xd1A1 LEU 16 HA -0.71 0.09 0.68 -0.75 4.35 3.66 1xd1A1 LEU 16 HB2 -0.43 0.03 0.16 -0.04 1.64 1.36 1xd1A1 LEU 16 HB3 -1.94 -0.03 0.06 -0.04 1.64 -0.31 1xd1A1 LEU 16 HG -0.57 0.06 -0.13 -0.04 1.64 0.96 1xd1A1 LEU 16 HD13 -0.82 0.01 -0.07 -0.04 0.93 0.01 1xd1A1 LEU 16 HD23 -1.53 0.00 -0.16 -0.04 0.89 -0.83 1xd1A1 PHE 17 H -0.20 0.48 -0.05 -0.55 8.34 8.01 1xd1A1 PHE 17 HA -0.26 -0.06 0.35 -0.75 4.62 3.90 1xd1A1 PHE 17 HB2 -0.58 -0.05 0.11 -0.04 3.15 2.58 1xd1A1 PHE 17 HB3 -0.02 0.08 0.25 -0.04 3.06 3.33 1xd1A1 PHE 17 HD2 -0.08 -0.05 0.02 -0.04 7.28 7.12 1xd1A1 PHE 17 HE2 -0.15 0.05 -0.04 -0.04 7.38 7.21 1xd1A1 PHE 17 HZ -0.19 0.02 -0.07 -0.04 7.32 7.04 1xd1A1 GLU 18 H 0.15 0.06 0.24 -0.55 8.60 8.51 1xd1A1 GLU 18 HA -0.01 0.00 0.37 -0.75 4.29 3.90 1xd1A1 GLU 18 HB2 0.00 0.25 -0.13 -0.04 2.09 2.17 1xd1A1 GLU 18 HB3 -0.04 0.01 0.19 -0.04 1.99 2.11 1xd1A1 GLU 18 HG2 -0.91 -0.13 -0.08 -0.04 2.34 1.18 1xd1A1 GLU 18 HG3 -0.63 0.02 -0.07 -0.04 2.34 1.62 1xd1A1 TRP 19 H 0.40 0.34 -0.34 -0.55 7.97 7.83 1xd1A1 TRP 19 HA -0.34 0.08 0.40 -0.75 4.62 4.02 1xd1A1 TRP 19 HB2 -0.06 0.08 0.03 -0.04 3.23 3.24 1xd1A1 TRP 19 HB3 -0.20 -0.01 -0.00 -0.04 3.23 2.98 1xd1A1 TRP 19 HD1 0.03 0.24 -0.48 -0.04 7.22 6.97 1xd1A1 TRP 19 HE1 0.10 -0.04 -0.16 -0.04 10.20 10.06 1xd1A1 TRP 19 HE3 -0.22 -0.04 -0.24 -0.04 7.59 7.06 1xd1A1 TRP 19 HZ2 0.01 -0.10 -0.08 -0.04 7.44 7.22 1xd1A1 TRP 19 HZ3 -0.16 0.08 -0.12 -0.04 7.13 6.89 1xd1A1 TRP 19 HH2 -0.05 0.05 -0.10 -0.04 7.19 7.04 1xd1A1 ARG 20 H -0.20 0.07 0.18 -0.55 8.46 7.96 1xd1A1 ARG 20 HA -0.43 0.16 0.77 -0.75 4.34 4.09 1xd1A1 ARG 20 HB2 -0.15 -0.16 0.13 -0.04 1.90 1.68 1xd1A1 ARG 20 HB3 -0.14 0.01 0.16 -0.04 1.80 1.79 1xd1A1 ARG 20 HG2 -0.18 0.17 0.12 -0.04 1.67 1.74 1xd1A1 ARG 20 HG3 -0.15 0.04 -0.00 -0.04 1.67 1.52 1xd1A1 ARG 20 HD2 -0.06 0.23 -0.19 -0.04 3.22 3.16 1xd1A1 ARG 20 HD3 -0.14 -0.08 -0.14 -0.04 3.22 2.83 1xd1A1 TRP 21 H -0.39 0.63 0.24 -0.55 7.97 7.90 1xd1A1 TRP 21 HA 0.05 0.09 0.33 -0.75 4.62 4.34 1xd1A1 TRP 21 HB2 0.06 -0.09 0.02 -0.04 3.23 3.18 1xd1A1 TRP 21 HB3 0.03 0.12 -0.12 -0.04 3.23 3.21 1xd1A1 TRP 21 HD1 0.14 -0.14 -0.22 -0.04 7.22 6.96 1xd1A1 TRP 21 HE1 0.13 0.12 -0.31 -0.04 10.20 10.10 1xd1A1 TRP 21 HE3 0.10 -0.06 -0.20 -0.04 7.59 7.39 1xd1A1 TRP 21 HZ2 0.07 0.03 -0.08 -0.04 7.44 7.42 1xd1A1 TRP 21 HZ3 0.16 -0.07 -0.08 -0.04 7.13 7.10 1xd1A1 TRP 21 HH2 0.16 0.25 -0.19 -0.04 7.19 7.37 1xd1A1 VAL 22 H 0.15 0.18 -0.03 -0.55 8.24 7.99 1xd1A1 VAL 22 HA 0.10 0.11 0.37 -0.75 4.13 3.96 1xd1A1 VAL 22 HB 0.08 -0.01 0.11 -0.04 2.12 2.26 1xd1A1 VAL 22 HG13 -0.00 0.01 -0.03 -0.04 0.97 0.91 1xd1A1 VAL 22 HG23 0.03 0.02 -0.01 -0.04 0.95 0.94 1xd1A1 ASP 23 H 0.04 0.14 -0.46 -0.55 8.40 7.57 1xd1A1 ASP 23 HA -0.01 0.10 0.53 -0.75 4.63 4.49 1xd1A1 ASP 23 HB2 -0.10 0.09 0.16 -0.04 2.71 2.82 1xd1A1 ASP 23 HB3 -0.26 0.03 0.03 -0.04 2.70 2.45 1xd1A1 ILE 24 H 0.23 0.46 -0.06 -0.55 8.25 8.34 1xd1A1 ILE 24 HA 0.18 0.01 0.41 -0.75 4.18 4.03 1xd1A1 ILE 24 HB 0.21 0.09 0.09 -0.04 1.89 2.24 1xd1A1 ILE 24 HG12 0.10 -0.06 -0.04 -0.04 1.49 1.45 1xd1A1 ILE 24 HG13 0.37 0.14 -0.06 -0.04 1.21 1.62 1xd1A1 ILE 24 HG23 -0.02 0.00 -0.15 -0.04 0.93 0.72 1xd1A1 ILE 24 HD13 0.40 -0.00 -0.14 -0.04 0.88 1.09 1xd1A1 ALA 25 H 0.10 0.58 -0.13 -0.55 8.40 8.40 1xd1A1 ALA 25 HA -0.01 0.09 0.36 -0.75 4.34 4.03 1xd1A1 ALA 25 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1xd1A1 LEU 26 H 0.06 0.36 -0.26 -0.55 8.37 7.99 1xd1A1 LEU 26 HA 0.03 0.05 0.45 -0.75 4.35 4.13 1xd1A1 LEU 26 HB2 0.04 0.08 0.20 -0.04 1.64 1.91 1xd1A1 LEU 26 HB3 0.03 -0.03 0.02 -0.04 1.64 1.62 1xd1A1 LEU 26 HG 0.02 0.13 0.11 -0.04 1.64 1.87 1xd1A1 LEU 26 HD13 -0.01 -0.03 0.00 -0.04 0.93 0.86 1xd1A1 LEU 26 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1xd1A1 GLU 27 H 0.11 0.59 -0.11 -0.55 8.60 8.64 1xd1A1 GLU 27 HA 0.12 -0.01 0.32 -0.75 4.29 3.96 1xd1A1 GLU 27 HB2 0.33 0.05 0.10 -0.04 2.09 2.53 1xd1A1 GLU 27 HB3 0.06 0.10 0.11 -0.04 1.99 2.22 1xd1A1 GLU 27 HG2 -0.13 -0.04 -0.09 -0.04 2.34 2.04 1xd1A1 GLU 27 HG3 0.06 -0.09 -0.10 -0.04 2.34 2.17 1xd1A1 CYS 28 H 0.02 0.61 -0.28 -0.55 8.50 8.29 1xd1A1 CYS 28 HA -0.01 -0.06 0.38 -0.75 4.58 4.13 1xd1A1 CYS 28 HB2 -0.03 0.15 0.10 -0.04 2.97 3.15 1xd1A1 CYS 28 HB3 -0.04 0.08 -0.06 -0.04 2.97 2.90 1xd1A1 GLU 29 H 0.02 0.34 -0.23 -0.55 8.60 8.18 1xd1A1 GLU 29 HA 0.01 0.13 0.51 -0.75 4.29 4.19 1xd1A1 GLU 29 HB2 0.03 0.01 0.14 -0.04 2.09 2.23 1xd1A1 GLU 29 HB3 0.02 -0.04 0.04 -0.04 1.99 1.96 1xd1A1 GLU 29 HG2 -0.00 0.06 -0.06 -0.04 2.34 2.30 1xd1A1 GLU 29 HG3 0.00 0.24 0.10 -0.04 2.34 2.64 1xd1A1 ARG 30 H 0.06 0.55 0.07 -0.55 8.46 8.59 1xd1A1 ARG 30 HA 0.06 0.14 0.61 -0.75 4.34 4.40 1xd1A1 ARG 30 HB2 0.08 -0.04 0.09 -0.04 1.90 1.99 1xd1A1 ARG 30 HB3 0.06 -0.04 0.06 -0.04 1.80 1.84 1xd1A1 ARG 30 HG2 0.10 0.07 -0.04 -0.04 1.67 1.76 1xd1A1 ARG 30 HG3 0.14 0.00 -0.32 -0.04 1.67 1.45 1xd1A1 ARG 30 HD2 0.05 -0.02 -0.08 -0.04 3.22 3.13 1xd1A1 ARG 30 HD3 0.05 -0.03 -0.11 -0.04 3.22 3.08 1xd1A1 TYR 31 H 0.13 0.34 -0.26 -0.55 8.29 7.95 1xd1A1 TYR 31 HA 0.04 0.20 0.89 -0.75 4.56 4.93 1xd1A1 TYR 31 HB2 0.03 -0.03 -0.29 -0.04 3.06 2.74 1xd1A1 TYR 31 HB3 0.01 -0.04 0.05 -0.04 2.98 2.95 1xd1A1 TYR 31 HD2 -0.05 0.00 -0.13 -0.04 7.15 6.94 1xd1A1 TYR 31 HE2 -0.02 0.03 -0.09 -0.04 6.85 6.72 1xd1A1 LEU 32 H 0.11 0.51 0.15 -0.55 8.37 8.60 1xd1A1 LEU 32 HA -0.06 -0.03 0.28 -0.75 4.35 3.79 1xd1A1 LEU 32 HB2 -0.01 0.07 0.12 -0.04 1.64 1.78 1xd1A1 LEU 32 HB3 0.01 0.03 -0.08 -0.04 1.64 1.55 1xd1A1 LEU 32 HG -0.04 0.02 -0.17 -0.04 1.64 1.41 1xd1A1 LEU 32 HD13 -0.16 -0.01 -0.18 -0.04 0.93 0.53 1xd1A1 LEU 32 HD23 -0.52 -0.02 -0.11 -0.04 0.89 0.19 1xd1A1 ALA 33 H 0.02 0.51 -0.01 -0.55 8.40 8.37 1xd1A1 ALA 33 HA 0.03 0.12 0.47 -0.75 4.34 4.21 1xd1A1 ALA 33 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1xd1A1 PRO 34 HA -0.01 0.03 0.40 -0.51 4.44 4.35 1xd1A1 PRO 34 HB2 -0.06 0.06 -0.05 -0.04 2.28 2.19 1xd1A1 PRO 34 HB3 -0.01 -0.06 0.04 -0.04 2.02 1.95 1xd1A1 PRO 34 HG2 0.02 0.07 -0.18 -0.04 2.03 1.90 1xd1A1 PRO 34 HG3 0.01 -0.00 0.02 -0.04 2.03 2.02 1xd1A1 PRO 34 HD2 -0.01 -0.09 -0.55 -0.04 3.68 3.00 1xd1A1 PRO 34 HD3 0.01 0.19 0.02 -0.04 3.65 3.83 1xd1A1 LYS 35 H -0.09 0.53 -0.36 -0.55 8.42 7.95 1xd1A1 LYS 35 HA -0.05 0.11 0.74 -0.75 4.32 4.37 1xd1A1 LYS 35 HB2 -0.30 0.18 0.02 -0.04 1.87 1.73 1xd1A1 LYS 35 HB3 0.08 -0.08 0.10 -0.04 1.79 1.85 1xd1A1 LYS 35 HG2 -0.59 -0.07 -0.02 -0.04 1.46 0.74 1xd1A1 LYS 35 HG3 -0.11 -0.04 -0.00 -0.04 1.46 1.27 1xd1A1 LYS 35 HD2 -0.15 -0.04 -0.46 -0.04 1.69 1.00 1xd1A1 LYS 35 HD3 -0.53 0.11 0.00 -0.04 1.68 1.22 1xd1A1 LYS 35 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.88 1xd1A1 LYS 35 HE3 -0.05 -0.04 -0.02 -0.04 2.99 2.84 1xd1A1 GLY 36 H 0.02 0.49 -0.36 -0.55 8.43 8.03 1xd1A1 GLY 36 HA2 -0.01 0.09 0.28 -0.51 4.01 3.86 1xd1A1 GLY 36 HA3 -0.07 0.01 0.41 -0.51 4.01 3.85 1xd1A1 PHE 37 H 0.34 0.54 0.00 -0.55 8.34 8.66 1xd1A1 PHE 37 HA -0.01 -0.01 0.59 -0.75 4.62 4.43 1xd1A1 PHE 37 HB2 -0.00 0.03 0.06 -0.04 3.15 3.20 1xd1A1 PHE 37 HB3 -0.00 -0.08 -0.03 -0.04 3.06 2.90 1xd1A1 PHE 37 HD2 -0.03 0.04 -0.15 -0.04 7.28 7.10 1xd1A1 PHE 37 HE2 0.03 -0.04 -0.09 -0.04 7.38 7.24 1xd1A1 PHE 37 HZ 0.19 0.06 -0.02 -0.04 7.32 7.51 1xd1A1 GLY 38 H 0.06 0.30 0.32 -0.55 8.43 8.56 1xd1A1 GLY 38 HA2 0.07 0.18 0.56 -0.51 4.01 4.30 1xd1A1 GLY 38 HA3 0.11 -0.02 0.29 -0.51 4.01 3.87 1xd1A1 GLY 39 H 0.18 0.22 0.20 -0.55 8.43 8.48 1xd1A1 GLY 39 HA2 0.08 0.17 0.46 -0.51 4.01 4.21 1xd1A1 GLY 39 HA3 0.36 0.01 0.26 -0.51 4.01 4.13 1xd1A1 VAL 40 H 0.09 0.73 0.27 -0.55 8.24 8.78 1xd1A1 VAL 40 HA 0.06 0.23 1.12 -0.75 4.13 4.79 1xd1A1 VAL 40 HB -0.04 0.00 0.04 -0.04 2.12 2.09 1xd1A1 VAL 40 HG13 -0.08 -0.02 -0.17 -0.04 0.97 0.66 1xd1A1 VAL 40 HG23 -0.10 0.01 -0.25 -0.04 0.95 0.58 1xd1A1 GLN 41 H 0.14 0.56 0.28 -0.55 8.47 8.90 1xd1A1 GLN 41 HA 0.26 0.25 0.83 -0.75 4.36 4.95 1xd1A1 GLN 41 HB2 0.17 0.02 -0.11 -0.04 2.15 2.18 1xd1A1 GLN 41 HB3 0.10 -0.15 0.06 -0.04 2.02 1.99 1xd1A1 GLN 41 HG2 0.01 0.05 -0.38 -0.04 2.40 2.05 1xd1A1 GLN 41 HG3 0.13 0.07 -0.18 -0.04 2.39 2.36 1xd1A1 GLN 41 HE21 -0.35 -0.10 -0.12 -0.04 6.97 6.36 1xd1A1 GLN 41 HE22 -0.47 0.04 -0.19 -0.04 7.69 7.03 1xd1A1 VAL 42 H 0.18 0.67 0.29 -0.55 8.24 8.83 1xd1A1 VAL 42 HA 0.32 0.11 0.87 -0.75 4.13 4.68 1xd1A1 VAL 42 HB 0.65 0.02 0.03 -0.04 2.12 2.78 1xd1A1 VAL 42 HG13 0.12 0.01 -0.16 -0.04 0.97 0.89 1xd1A1 VAL 42 HG23 0.16 0.07 -0.06 -0.04 0.95 1.08 1xd1A1 SER 43 H 0.40 0.10 0.12 -0.55 8.46 8.53 1xd1A1 SER 43 HA 0.30 0.04 0.46 -0.75 4.49 4.53 1xd1A1 SER 43 HB2 0.18 0.06 0.07 -0.04 3.95 4.22 1xd1A1 SER 43 HB3 0.16 0.11 0.13 -0.04 3.93 4.29 1xd1A1 PRO 44 HA 0.14 0.22 0.52 -0.51 4.44 4.80 1xd1A1 PRO 44 HB2 -0.08 0.03 0.19 -0.04 2.28 2.38 1xd1A1 PRO 44 HB3 -0.02 0.01 0.18 -0.04 2.02 2.15 1xd1A1 PRO 44 HG2 -0.72 0.16 0.06 -0.04 2.03 1.50 1xd1A1 PRO 44 HG3 -0.07 0.01 0.10 -0.04 2.03 2.03 1xd1A1 PRO 44 HD2 -0.09 0.06 0.18 -0.04 3.68 3.78 1xd1A1 PRO 44 HD3 0.06 0.00 0.22 -0.04 3.65 3.89 1xd1A1 PRO 45 HA 0.48 0.09 0.60 -0.51 4.44 5.10 1xd1A1 PRO 45 HB2 -0.61 -0.05 0.01 -0.04 2.28 1.59 1xd1A1 PRO 45 HB3 -0.21 0.03 0.01 -0.04 2.02 1.82 1xd1A1 PRO 45 HG2 0.03 0.03 -0.08 -0.04 2.03 1.97 1xd1A1 PRO 45 HG3 -0.17 0.02 -0.02 -0.04 2.03 1.81 1xd1A1 PRO 45 HD2 0.18 0.14 0.20 -0.04 3.68 4.15 1xd1A1 PRO 45 HD3 0.17 0.16 0.11 -0.04 3.65 4.05 1xd1A1 ASN 46 H 0.10 0.09 -0.22 -0.55 8.53 7.95 1xd1A1 ASN 46 HA 0.05 0.24 0.65 -0.75 4.76 4.94 1xd1A1 ASN 46 HB2 -0.11 0.13 0.13 -0.04 2.88 2.99 1xd1A1 ASN 46 HB3 -0.00 -0.03 -0.04 -0.04 2.79 2.68 1xd1A1 ASN 46 HD21 -0.11 -0.04 -0.02 -0.04 7.03 6.83 1xd1A1 ASN 46 HD22 -0.20 0.32 0.04 -0.04 7.74 7.86 1xd1A1 GLU 47 H -0.02 0.40 0.17 -0.55 8.60 8.61 1xd1A1 GLU 47 HA -0.03 0.19 0.41 -0.75 4.29 4.11 1xd1A1 GLU 47 HB2 -0.01 0.07 0.12 -0.04 2.09 2.23 1xd1A1 GLU 47 HB3 -0.07 -0.17 0.09 -0.04 1.99 1.80 1xd1A1 GLU 47 HG2 -0.09 0.00 -0.31 -0.04 2.34 1.90 1xd1A1 GLU 47 HG3 -0.03 -0.02 -0.02 -0.04 2.34 2.23 1xd1A1 ASN 48 H -0.07 0.09 0.25 -0.55 8.53 8.26 1xd1A1 ASN 48 HA -0.13 0.16 0.99 -0.75 4.76 5.03 1xd1A1 ASN 48 HB2 -0.08 0.29 0.19 -0.04 2.88 3.24 1xd1A1 ASN 48 HB3 -0.08 0.08 -0.07 -0.04 2.79 2.67 1xd1A1 ASN 48 HD21 -0.12 -0.13 -0.21 -0.04 7.03 6.52 1xd1A1 ASN 48 HD22 -0.11 0.45 -0.30 -0.04 7.74 7.73 1xd1A1 VAL 49 H -0.12 0.50 0.26 -0.55 8.24 8.33 1xd1A1 VAL 49 HA -0.17 0.06 0.64 -0.75 4.13 3.90 1xd1A1 VAL 49 HB -0.03 -0.01 0.17 -0.04 2.12 2.20 1xd1A1 VAL 49 HG13 0.12 -0.00 -0.18 -0.04 0.97 0.86 1xd1A1 VAL 49 HG23 -0.35 0.04 -0.01 -0.04 0.95 0.58 1xd1A1 ALA 50 H 0.02 0.80 0.28 -0.55 8.40 8.95 1xd1A1 ALA 50 HA -0.25 0.08 0.64 -0.75 4.34 4.07 1xd1A1 ALA 50 HB3 -0.06 -0.02 -0.13 -0.04 1.41 1.16 1xd1A1 ILE 51 H -0.36 0.24 0.15 -0.55 8.25 7.74 1xd1A1 ILE 51 HA -0.11 0.09 0.79 -0.75 4.18 4.19 1xd1A1 ILE 51 HB -0.34 0.01 0.13 -0.04 1.89 1.65 1xd1A1 ILE 51 HG12 0.03 -0.00 -0.10 -0.04 1.49 1.38 1xd1A1 ILE 51 HG13 -0.08 0.05 -0.28 -0.04 1.21 0.86 1xd1A1 ILE 51 HG23 -0.09 0.02 -0.21 -0.04 0.93 0.61 1xd1A1 ILE 51 HD13 0.13 -0.01 -0.03 -0.04 0.88 0.93 1xd1A1 TYR 52 H 0.09 0.15 0.14 -0.55 8.29 8.13 1xd1A1 TYR 52 HA -0.06 0.04 0.79 -0.75 4.56 4.58 1xd1A1 TYR 52 HB2 0.03 0.02 0.01 -0.04 3.06 3.08 1xd1A1 TYR 52 HB3 0.13 -0.01 0.06 -0.04 2.98 3.12 1xd1A1 TYR 52 HD2 0.09 0.00 -0.02 -0.04 7.15 7.18 1xd1A1 TYR 52 HE2 0.01 0.05 -0.06 -0.04 6.85 6.81 1xd1A1 ASN 53 H 0.01 0.07 -0.13 -0.55 8.53 7.93 1xd1A1 ASN 53 HA -0.06 0.08 0.72 -0.75 4.76 4.75 1xd1A1 ASN 53 HB2 0.04 0.03 -0.12 -0.04 2.88 2.78 1xd1A1 ASN 53 HB3 0.03 -0.03 0.12 -0.04 2.79 2.87 1xd1A1 ASN 53 HD21 -0.01 -0.00 -0.04 -0.04 7.03 6.93 1xd1A1 ASN 53 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 1xd1A1 PRO 54 HA -0.33 0.08 0.24 -0.51 4.44 3.93 1xd1A1 PRO 54 HB2 -2.15 0.06 -0.12 -0.04 2.28 0.03 1xd1A1 PRO 54 HB3 -1.26 0.03 0.03 -0.04 2.02 0.77 1xd1A1 PRO 54 HG2 -0.47 0.04 -0.16 -0.04 2.03 1.39 1xd1A1 PRO 54 HG3 -0.56 0.01 -0.03 -0.04 2.03 1.42 1xd1A1 PRO 54 HD2 0.03 0.11 0.27 -0.04 3.68 4.05 1xd1A1 PRO 54 HD3 -0.15 0.09 0.14 -0.04 3.65 3.69 1xd1A1 PHE 55 H 0.01 0.07 -0.01 -0.55 8.34 7.85 1xd1A1 PHE 55 HA -0.04 0.04 0.38 -0.75 4.62 4.24 1xd1A1 PHE 55 HB2 0.07 0.00 0.13 -0.04 3.15 3.31 1xd1A1 PHE 55 HB3 0.21 -0.04 0.12 -0.04 3.06 3.31 1xd1A1 PHE 55 HD2 0.12 0.03 -0.03 -0.04 7.28 7.36 1xd1A1 PHE 55 HE2 0.12 -0.08 -0.11 -0.04 7.38 7.27 1xd1A1 PHE 55 HZ 0.07 0.05 -0.43 -0.04 7.32 6.96 1xd1A1 ARG 56 H -0.53 0.52 0.45 -0.55 8.46 8.35 1xd1A1 ARG 56 HA -0.48 0.07 0.47 -0.75 4.34 3.64 1xd1A1 ARG 56 HB2 -0.49 0.01 0.05 -0.04 1.90 1.43 1xd1A1 ARG 56 HB3 -0.42 -0.00 0.12 -0.04 1.80 1.46 1xd1A1 ARG 56 HG2 -2.01 -0.11 -0.17 -0.04 1.67 -0.66 1xd1A1 ARG 56 HG3 -0.72 0.00 -0.02 -0.04 1.67 0.89 1xd1A1 ARG 56 HD2 -0.89 0.45 0.08 -0.04 3.22 2.82 1xd1A1 ARG 56 HD3 -0.95 -0.06 -0.10 -0.04 3.22 2.07 1xd1A1 PRO 57 HA -0.07 0.23 0.43 -0.51 4.44 4.52 1xd1A1 PRO 57 HB2 -1.91 -0.11 0.01 -0.04 2.28 0.23 1xd1A1 PRO 57 HB3 -0.38 -0.02 -0.10 -0.04 2.02 1.47 1xd1A1 PRO 57 HG2 -1.54 -0.17 -0.07 -0.04 2.03 0.21 1xd1A1 PRO 57 HG3 -2.02 0.06 -0.09 -0.04 2.03 -0.07 1xd1A1 PRO 57 HD2 -0.54 0.03 0.15 -0.04 3.68 3.27 1xd1A1 PRO 57 HD3 -0.45 0.38 -0.27 -0.04 3.65 3.26 1xd1A1 TRP 58 H -0.00 0.50 -0.00 -0.55 7.97 7.92 1xd1A1 TRP 58 HA -0.09 0.09 0.42 -0.75 4.62 4.29 1xd1A1 TRP 58 HB2 0.26 -0.09 0.04 -0.04 3.23 3.40 1xd1A1 TRP 58 HB3 0.13 0.13 0.09 -0.04 3.23 3.54 1xd1A1 TRP 58 HD1 0.01 0.29 -0.30 -0.04 7.22 7.17 1xd1A1 TRP 58 HE1 0.20 0.51 0.22 -0.04 10.20 11.09 1xd1A1 TRP 58 HE3 0.63 -0.03 -0.35 -0.04 7.59 7.80 1xd1A1 TRP 58 HZ2 -0.43 0.05 -0.02 -0.04 7.44 7.00 1xd1A1 TRP 58 HZ3 0.23 -0.05 -0.13 -0.04 7.13 7.13 1xd1A1 TRP 58 HH2 -0.15 -0.07 -0.08 -0.04 7.19 6.85 1xd1A1 TRP 59 H -1.72 0.15 -0.27 -0.55 7.97 5.58 1xd1A1 TRP 59 HA -0.11 0.12 0.45 -0.75 4.62 4.32 1xd1A1 TRP 59 HB2 -0.48 0.01 0.08 -0.04 3.23 2.79 1xd1A1 TRP 59 HB3 -1.96 0.00 0.01 -0.04 3.23 1.25 1xd1A1 TRP 59 HD1 -1.37 0.06 -0.00 -0.04 7.22 5.87 1xd1A1 TRP 59 HE1 0.05 -0.03 -0.03 -0.04 10.20 10.15 1xd1A1 TRP 59 HE3 -0.18 -0.01 -0.49 -0.04 7.59 6.86 1xd1A1 TRP 59 HZ2 -0.08 -0.01 -0.03 -0.04 7.44 7.28 1xd1A1 TRP 59 HZ3 -0.10 -0.02 -0.10 -0.04 7.13 6.87 1xd1A1 TRP 59 HH2 -0.11 0.05 -0.03 -0.04 7.19 7.06 1xd1A1 GLU 60 H -0.37 0.51 -0.51 -0.55 8.60 7.68 1xd1A1 GLU 60 HA 0.10 0.04 0.47 -0.75 4.29 4.15 1xd1A1 GLU 60 HB2 -0.15 0.24 0.20 -0.04 2.09 2.34 1xd1A1 GLU 60 HB3 -0.37 -0.05 0.11 -0.04 1.99 1.63 1xd1A1 GLU 60 HG2 -0.31 0.51 0.03 -0.04 2.34 2.53 1xd1A1 GLU 60 HG3 -0.16 -0.05 -0.14 -0.04 2.34 1.95 1xd1A1 ARG 61 H 0.01 0.35 -0.28 -0.55 8.46 7.99 1xd1A1 ARG 61 HA -0.09 0.10 0.47 -0.75 4.34 4.07 1xd1A1 ARG 61 HB2 -0.08 0.08 0.09 -0.04 1.90 1.95 1xd1A1 ARG 61 HB3 -0.19 0.01 0.16 -0.04 1.80 1.74 1xd1A1 ARG 61 HG2 -0.08 -0.04 0.01 -0.04 1.67 1.52 1xd1A1 ARG 61 HG3 -0.05 0.06 0.05 -0.04 1.67 1.69 1xd1A1 ARG 61 HD2 -0.06 -0.01 0.04 -0.04 3.22 3.15 1xd1A1 ARG 61 HD3 0.01 -0.04 0.07 -0.04 3.22 3.22 1xd1A1 TYR 62 H 0.20 0.36 -0.71 -0.55 8.29 7.59 1xd1A1 TYR 62 HA 0.15 0.17 0.78 -0.75 4.56 4.91 1xd1A1 TYR 62 HB2 0.17 0.13 0.04 -0.04 3.06 3.37 1xd1A1 TYR 62 HB3 0.23 -0.04 0.13 -0.04 2.98 3.26 1xd1A1 TYR 62 HD2 0.27 -0.00 -0.05 -0.04 7.15 7.32 1xd1A1 TYR 62 HE2 0.41 -0.02 -0.09 -0.04 6.85 7.11 1xd1A1 GLN 63 H 0.06 0.28 -0.44 -0.55 8.47 7.83 1xd1A1 GLN 63 HA 0.16 0.30 0.60 -0.75 4.36 4.67 1xd1A1 GLN 63 HB2 0.06 0.10 0.26 -0.04 2.15 2.53 1xd1A1 GLN 63 HB3 0.06 -0.14 0.15 -0.04 2.02 2.04 1xd1A1 GLN 63 HG2 0.13 0.16 -0.12 -0.04 2.40 2.53 1xd1A1 GLN 63 HG3 0.20 0.08 -0.15 -0.04 2.39 2.48 1xd1A1 GLN 63 HE21 0.21 -0.03 -0.02 -0.04 6.97 7.08 1xd1A1 GLN 63 HE22 0.35 0.08 -0.07 -0.04 7.69 8.00 1xd1A1 PRO 64 HA -0.14 0.17 0.49 -0.51 4.44 4.45 1xd1A1 PRO 64 HB2 -0.22 -0.03 0.02 -0.04 2.28 2.02 1xd1A1 PRO 64 HB3 -0.23 0.07 0.05 -0.04 2.02 1.87 1xd1A1 PRO 64 HG2 -0.19 0.29 0.06 -0.04 2.03 2.14 1xd1A1 PRO 64 HG3 -0.10 -0.01 -0.04 -0.04 2.03 1.84 1xd1A1 PRO 64 HD2 -0.03 0.13 -0.22 -0.04 3.68 3.52 1xd1A1 PRO 64 HD3 0.04 0.16 -0.71 -0.04 3.65 3.11 1xd1A1 VAL 65 H -0.19 0.54 0.36 -0.55 8.24 8.40 1xd1A1 VAL 65 HA -0.06 0.11 0.77 -0.75 4.13 4.20 1xd1A1 VAL 65 HB -0.21 0.01 -0.23 -0.04 2.12 1.65 1xd1A1 VAL 65 HG13 -0.10 -0.02 -0.30 -0.04 0.97 0.51 1xd1A1 VAL 65 HG23 -0.82 0.01 -0.26 -0.04 0.95 -0.16 1xd1A1 SER 66 H -0.24 0.40 0.27 -0.55 8.46 8.35 1xd1A1 SER 66 HA -0.41 0.15 0.34 -0.75 4.49 3.82 1xd1A1 SER 66 HB2 -0.12 0.09 0.02 -0.04 3.95 3.90 1xd1A1 SER 66 HB3 -0.06 0.06 -0.33 -0.04 3.93 3.55 1xd1A1 TYR 67 H -0.21 0.24 0.07 -0.55 8.29 7.84 1xd1A1 TYR 67 HA -0.37 0.22 0.90 -0.75 4.56 4.55 1xd1A1 TYR 67 HB2 -0.14 0.06 0.09 -0.04 3.06 3.03 1xd1A1 TYR 67 HB3 -0.26 0.01 0.19 -0.04 2.98 2.88 1xd1A1 TYR 67 HD2 -0.68 0.03 -0.02 -0.04 7.15 6.43 1xd1A1 TYR 67 HE2 -0.29 0.05 -0.12 -0.04 6.85 6.45 1xd1A1 LYS 68 H -0.03 0.00 -0.14 -0.55 8.42 7.70 1xd1A1 LYS 68 HA 0.09 0.14 0.57 -0.75 4.32 4.36 1xd1A1 LYS 68 HB2 0.02 -0.07 0.08 -0.04 1.87 1.86 1xd1A1 LYS 68 HB3 0.05 0.03 0.00 -0.04 1.79 1.83 1xd1A1 LYS 68 HG2 0.03 0.09 0.04 -0.04 1.46 1.58 1xd1A1 LYS 68 HG3 0.00 -0.06 0.05 -0.04 1.46 1.41 1xd1A1 LYS 68 HD2 0.02 -0.07 -0.01 -0.04 1.69 1.59 1xd1A1 LYS 68 HD3 0.04 0.02 0.00 -0.04 1.68 1.70 1xd1A1 LYS 68 HE2 0.03 0.04 0.02 -0.04 2.99 3.04 1xd1A1 LYS 68 HE3 0.02 0.03 0.04 -0.04 2.99 3.04 1xd1A1 LEU 69 H 0.11 0.14 0.14 -0.55 8.37 8.21 1xd1A1 LEU 69 HA 0.04 0.43 0.55 -0.75 4.35 4.62 1xd1A1 LEU 69 HB2 0.07 -0.13 0.25 -0.04 1.64 1.78 1xd1A1 LEU 69 HB3 -0.07 -0.02 0.08 -0.04 1.64 1.59 1xd1A1 LEU 69 HG -0.50 0.03 -0.05 -0.04 1.64 1.07 1xd1A1 LEU 69 HD13 0.16 0.01 -0.13 -0.04 0.93 0.93 1xd1A1 LEU 69 HD23 -0.09 -0.01 0.03 -0.04 0.89 0.78 1xd1A1 CYS 70 H 0.07 0.42 0.02 -0.55 8.50 8.46 1xd1A1 CYS 70 HA 0.12 0.16 0.90 -0.75 4.58 5.01 1xd1A1 CYS 70 HB2 0.07 -0.06 -0.34 -0.04 2.97 2.59 1xd1A1 CYS 70 HB3 0.05 -0.07 -0.04 -0.04 2.97 2.86 1xd1A1 THR 71 H 0.09 0.60 0.26 -0.55 8.28 8.68 1xd1A1 THR 71 HA -0.02 0.14 0.79 -0.75 4.39 4.55 1xd1A1 THR 71 HB -0.06 -0.06 0.11 -0.04 4.32 4.28 1xd1A1 THR 71 HG23 0.06 0.06 -0.59 -0.04 1.22 0.72 1xd1A1 ARG 72 H -0.11 0.21 0.15 -0.55 8.46 8.16 1xd1A1 ARG 72 HA -0.10 0.10 0.43 -0.75 4.34 4.02 1xd1A1 ARG 72 HB2 -0.14 0.02 0.10 -0.04 1.90 1.84 1xd1A1 ARG 72 HB3 -0.12 0.02 0.17 -0.04 1.80 1.82 1xd1A1 ARG 72 HG2 -0.09 -0.00 0.07 -0.04 1.67 1.61 1xd1A1 ARG 72 HG3 -0.12 -0.04 0.08 -0.04 1.67 1.55 1xd1A1 ARG 72 HD2 -0.11 0.15 0.17 -0.04 3.22 3.38 1xd1A1 ARG 72 HD3 -0.15 -0.03 0.06 -0.04 3.22 3.05 1xd1A1 SER 73 H -0.32 0.01 -0.56 -0.55 8.46 7.05 1xd1A1 SER 73 HA -0.50 0.16 0.70 -0.75 4.49 4.10 1xd1A1 SER 73 HB2 -1.28 0.03 -0.01 -0.04 3.95 2.65 1xd1A1 SER 73 HB3 -2.61 -0.16 0.08 -0.04 3.93 1.20 1xd1A1 GLY 74 H -0.22 0.50 -0.04 -0.55 8.43 8.12 1xd1A1 GLY 74 HA2 -0.00 0.05 0.30 -0.51 4.01 3.84 1xd1A1 GLY 74 HA3 0.08 0.03 0.74 -0.51 4.01 4.34 1xd1A1 ASN 75 H 0.23 0.01 0.20 -0.55 8.53 8.42 1xd1A1 ASN 75 HA 0.18 0.35 1.02 -0.75 4.76 5.56 1xd1A1 ASN 75 HB2 0.12 -0.05 0.28 -0.04 2.88 3.19 1xd1A1 ASN 75 HB3 0.10 0.11 0.13 -0.04 2.79 3.09 1xd1A1 ASN 75 HD21 0.09 0.04 0.06 -0.04 7.03 7.18 1xd1A1 ASN 75 HD22 0.08 0.11 0.07 -0.04 7.74 7.95 1xd1A1 GLU 76 H 0.14 0.18 0.28 -0.55 8.60 8.65 1xd1A1 GLU 76 HA 0.16 0.13 0.48 -0.75 4.29 4.30 1xd1A1 GLU 76 HB2 0.12 0.04 0.24 -0.04 2.09 2.45 1xd1A1 GLU 76 HB3 0.12 -0.03 0.13 -0.04 1.99 2.17 1xd1A1 GLU 76 HG2 0.14 -0.01 -0.01 -0.04 2.34 2.42 1xd1A1 GLU 76 HG3 0.13 0.03 0.14 -0.04 2.34 2.59 1xd1A1 ASP 77 H 0.13 0.07 -0.09 -0.55 8.40 7.96 1xd1A1 ASP 77 HA 0.09 0.14 0.42 -0.75 4.63 4.53 1xd1A1 ASP 77 HB2 0.10 -0.09 0.10 -0.04 2.71 2.77 1xd1A1 ASP 77 HB3 0.07 0.08 0.02 -0.04 2.70 2.84 1xd1A1 GLU 78 H 0.18 0.02 -0.15 -0.55 8.60 8.11 1xd1A1 GLU 78 HA 0.12 0.09 0.41 -0.75 4.29 4.16 1xd1A1 GLU 78 HB2 0.44 0.07 0.14 -0.04 2.09 2.69 1xd1A1 GLU 78 HB3 0.28 -0.02 0.09 -0.04 1.99 2.30 1xd1A1 GLU 78 HG2 0.12 0.08 0.06 -0.04 2.34 2.56 1xd1A1 GLU 78 HG3 0.15 -0.10 0.11 -0.04 2.34 2.46 1xd1A1 PHE 79 H 0.24 0.46 -0.27 -0.55 8.34 8.21 1xd1A1 PHE 79 HA -0.76 0.00 0.39 -0.75 4.62 3.50 1xd1A1 PHE 79 HB2 -0.47 0.04 -0.01 -0.04 3.15 2.66 1xd1A1 PHE 79 HB3 -0.20 0.09 0.16 -0.04 3.06 3.07 1xd1A1 PHE 79 HD2 -1.44 -0.00 -0.11 -0.04 7.28 5.69 1xd1A1 PHE 79 HE2 -0.56 0.03 -0.07 -0.04 7.38 6.73 1xd1A1 PHE 79 HZ -0.32 0.00 -0.09 -0.04 7.32 6.88 1xd1A1 ARG 80 H 0.07 0.62 0.01 -0.55 8.46 8.61 1xd1A1 ARG 80 HA -0.17 0.07 0.44 -0.75 4.34 3.93 1xd1A1 ARG 80 HB2 0.08 0.02 0.17 -0.04 1.90 2.13 1xd1A1 ARG 80 HB3 0.04 0.04 0.16 -0.04 1.80 2.00 1xd1A1 ARG 80 HG2 0.03 -0.01 -0.02 -0.04 1.67 1.64 1xd1A1 ARG 80 HG3 0.04 0.06 0.11 -0.04 1.67 1.84 1xd1A1 ARG 80 HD2 0.06 -0.04 0.00 -0.04 3.22 3.20 1xd1A1 ARG 80 HD3 0.08 0.03 0.02 -0.04 3.22 3.31 1xd1A1 ASN 81 H -0.02 0.42 -0.28 -0.55 8.53 8.10 1xd1A1 ASN 81 HA -0.01 0.04 0.44 -0.75 4.76 4.48 1xd1A1 ASN 81 HB2 0.03 0.03 0.09 -0.04 2.88 2.98 1xd1A1 ASN 81 HB3 0.03 0.05 0.15 -0.04 2.79 2.97 1xd1A1 ASN 81 HD21 0.02 0.00 -0.01 -0.04 7.03 7.01 1xd1A1 ASN 81 HD22 0.03 -0.00 0.01 -0.04 7.74 7.74 1xd1A1 MET 82 H -0.15 0.45 -0.22 -0.55 8.47 8.00 1xd1A1 MET 82 HA -0.09 -0.02 0.42 -0.75 4.52 4.07 1xd1A1 MET 82 HB2 -0.01 -0.05 0.06 -0.04 2.15 2.12 1xd1A1 MET 82 HB3 -0.39 0.15 0.20 -0.04 2.03 1.95 1xd1A1 MET 82 HG2 -0.31 0.08 -0.53 -0.04 2.63 1.83 1xd1A1 MET 82 HG3 -0.08 -0.07 -0.12 -0.04 2.56 2.25 1xd1A1 MET 82 HE3 -0.99 0.03 -0.07 -0.04 2.10 1.03 1xd1A1 VAL 83 H -0.49 0.49 -0.13 -0.55 8.24 7.56 1xd1A1 VAL 83 HA -0.44 0.01 0.37 -0.75 4.13 3.32 1xd1A1 VAL 83 HB -0.40 0.09 0.09 -0.04 2.12 1.86 1xd1A1 VAL 83 HG13 -0.45 -0.01 -0.29 -0.04 0.97 0.18 1xd1A1 VAL 83 HG23 -0.87 0.02 -0.05 -0.04 0.95 0.01 1xd1A1 THR 84 H -0.20 0.48 -0.16 -0.55 8.28 7.85 1xd1A1 THR 84 HA -0.30 0.08 0.42 -0.75 4.39 3.84 1xd1A1 THR 84 HB 0.01 0.02 0.19 -0.04 4.32 4.49 1xd1A1 THR 84 HG23 0.25 -0.02 -0.10 -0.04 1.22 1.30 1xd1A1 ARG 85 H -0.09 0.54 -0.04 -0.55 8.46 8.32 1xd1A1 ARG 85 HA -0.02 0.01 0.40 -0.75 4.34 3.98 1xd1A1 ARG 85 HB2 -0.06 0.03 0.16 -0.04 1.90 1.99 1xd1A1 ARG 85 HB3 -0.03 -0.00 0.00 -0.04 1.80 1.73 1xd1A1 ARG 85 HG2 0.00 -0.03 0.03 -0.04 1.67 1.62 1xd1A1 ARG 85 HG3 -0.01 0.04 0.10 -0.04 1.67 1.76 1xd1A1 ARG 85 HD2 0.01 -0.08 -0.03 -0.04 3.22 3.08 1xd1A1 ARG 85 HD3 -0.01 -0.01 -0.11 -0.04 3.22 3.05 1xd1A1 CYS 86 H -0.17 0.56 -0.15 -0.55 8.50 8.19 1xd1A1 CYS 86 HA -0.10 -0.04 0.38 -0.75 4.58 4.06 1xd1A1 CYS 86 HB2 -0.25 0.06 0.12 -0.04 2.97 2.87 1xd1A1 CYS 86 HB3 -0.17 0.20 -0.03 -0.04 2.97 2.92 1xd1A1 ASN 87 H -0.41 0.60 -0.10 -0.55 8.53 8.07 1xd1A1 ASN 87 HA -0.40 0.05 0.38 -0.75 4.76 4.04 1xd1A1 ASN 87 HB2 -1.21 0.13 0.22 -0.04 2.88 1.98 1xd1A1 ASN 87 HB3 -1.84 -0.05 -0.04 -0.04 2.79 0.82 1xd1A1 ASN 87 HD21 -0.59 0.30 0.09 -0.04 7.03 6.79 1xd1A1 ASN 87 HD22 -1.76 -0.05 -0.01 -0.04 7.74 5.88 1xd1A1 ASN 88 H -0.11 0.64 -0.11 -0.55 8.53 8.40 1xd1A1 ASN 88 HA 0.17 0.02 0.41 -0.75 4.76 4.60 1xd1A1 ASN 88 HB2 0.04 0.10 0.11 -0.04 2.88 3.09 1xd1A1 ASN 88 HB3 0.08 -0.10 0.15 -0.04 2.79 2.88 1xd1A1 ASN 88 HD21 0.22 -0.10 -0.04 -0.04 7.03 7.06 1xd1A1 ASN 88 HD22 0.10 -0.07 -0.07 -0.04 7.74 7.66 1xd1A1 VAL 89 H -0.09 0.25 -1.07 -0.55 8.24 6.79 1xd1A1 VAL 89 HA -0.01 0.09 0.80 -0.75 4.13 4.25 1xd1A1 VAL 89 HB -0.04 0.19 0.00 -0.04 2.12 2.23 1xd1A1 VAL 89 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.81 1xd1A1 VAL 89 HG23 -0.00 -0.04 -0.02 -0.04 0.95 0.85 1xd1A1 GLY 90 H -0.09 0.58 0.04 -0.55 8.43 8.41 1xd1A1 GLY 90 HA2 -0.08 0.01 0.37 -0.51 4.01 3.79 1xd1A1 GLY 90 HA3 -0.04 0.07 0.62 -0.51 4.01 4.16 1xd1A1 VAL 91 H -0.10 0.45 -0.12 -0.55 8.24 7.92 1xd1A1 VAL 91 HA -0.01 0.29 0.77 -0.75 4.13 4.42 1xd1A1 VAL 91 HB -0.07 -0.06 0.03 -0.04 2.12 1.98 1xd1A1 VAL 91 HG13 -0.02 -0.03 -0.33 -0.04 0.97 0.55 1xd1A1 VAL 91 HG23 0.01 0.07 -0.24 -0.04 0.95 0.74 1xd1A1 ARG 92 H -0.01 0.64 0.33 -0.55 8.46 8.87 1xd1A1 ARG 92 HA -0.22 0.14 0.51 -0.75 4.34 4.02 1xd1A1 ARG 92 HB2 -0.11 -0.10 -0.03 -0.04 1.90 1.61 1xd1A1 ARG 92 HB3 -0.41 -0.08 0.04 -0.04 1.80 1.31 1xd1A1 ARG 92 HG2 0.04 0.12 0.11 -0.04 1.67 1.90 1xd1A1 ARG 92 HG3 0.11 0.15 -0.16 -0.04 1.67 1.73 1xd1A1 ARG 92 HD2 0.13 -0.04 -0.01 -0.04 3.22 3.25 1xd1A1 ARG 92 HD3 -0.12 -0.10 -0.32 -0.04 3.22 2.64 1xd1A1 ILE 93 H -0.42 0.23 0.23 -0.55 8.25 7.74 1xd1A1 ILE 93 HA -0.24 0.21 1.03 -0.75 4.18 4.43 1xd1A1 ILE 93 HB -0.36 0.00 0.11 -0.04 1.89 1.60 1xd1A1 ILE 93 HG12 -0.29 0.12 -0.28 -0.04 1.49 1.00 1xd1A1 ILE 93 HG13 -0.39 -0.04 -0.12 -0.04 1.21 0.62 1xd1A1 ILE 93 HG23 -0.26 -0.03 -0.21 -0.04 0.93 0.39 1xd1A1 ILE 93 HD13 -0.18 0.00 -0.11 -0.04 0.88 0.55 1xd1A1 TYR 94 H 0.00 0.81 0.36 -0.55 8.29 8.91 1xd1A1 TYR 94 HA -0.13 0.24 0.86 -0.75 4.56 4.77 1xd1A1 TYR 94 HB2 0.14 -0.10 -0.07 -0.04 3.06 2.99 1xd1A1 TYR 94 HB3 0.17 -0.01 -0.29 -0.04 2.98 2.80 1xd1A1 TYR 94 HD2 0.12 -0.04 -0.39 -0.04 7.15 6.79 1xd1A1 TYR 94 HE2 0.10 0.12 -0.27 -0.04 6.85 6.75 1xd1A1 VAL 95 H -0.19 0.63 0.32 -0.55 8.24 8.45 1xd1A1 VAL 95 HA 0.11 0.14 0.86 -0.75 4.13 4.48 1xd1A1 VAL 95 HB 0.08 0.05 0.09 -0.04 2.12 2.31 1xd1A1 VAL 95 HG13 0.16 -0.01 -0.31 -0.04 0.97 0.76 1xd1A1 VAL 95 HG23 0.03 0.01 -0.11 -0.04 0.95 0.84 1xd1A1 ASP 96 H 0.16 0.40 0.09 -0.55 8.40 8.50 1xd1A1 ASP 96 HA 0.07 0.01 0.61 -0.75 4.63 4.57 1xd1A1 ASP 96 HB2 0.15 0.24 0.14 -0.04 2.71 3.20 1xd1A1 ASP 96 HB3 0.15 -0.05 0.14 -0.04 2.70 2.91 1xd1A1 ALA 97 H 0.09 0.56 0.33 -0.55 8.40 8.83 1xd1A1 ALA 97 HA 0.17 0.12 0.80 -0.75 4.34 4.68 1xd1A1 ALA 97 HB3 -0.00 0.02 -0.01 -0.04 1.41 1.38 1xd1A1 VAL 98 H 0.11 0.27 0.11 -0.55 8.24 8.18 1xd1A1 VAL 98 HA 0.06 0.03 0.74 -0.75 4.13 4.20 1xd1A1 VAL 98 HB -0.03 0.06 0.23 -0.04 2.12 2.33 1xd1A1 VAL 98 HG13 -0.16 0.01 -0.06 -0.04 0.97 0.72 1xd1A1 VAL 98 HG23 0.12 0.03 -0.00 -0.04 0.95 1.06 1xd1A1 ILE 99 H -0.00 0.24 0.04 -0.55 8.25 7.97 1xd1A1 ILE 99 HA 0.01 0.26 0.80 -0.75 4.18 4.49 1xd1A1 ILE 99 HB -0.03 0.02 0.03 -0.04 1.89 1.87 1xd1A1 ILE 99 HG12 -0.01 0.00 -0.02 -0.04 1.49 1.43 1xd1A1 ILE 99 HG13 -0.00 0.04 -0.32 -0.04 1.21 0.89 1xd1A1 ILE 99 HG23 -0.03 -0.01 -0.25 -0.04 0.93 0.61 1xd1A1 ILE 99 HD13 -0.07 -0.00 -0.10 -0.04 0.88 0.67 1xd1A1 ASN 100 H -0.03 0.03 0.00 -0.55 8.53 7.99 1xd1A1 ASN 100 HA 0.04 0.11 0.55 -0.75 4.76 4.70 1xd1A1 ASN 100 HB2 0.11 0.07 0.04 -0.04 2.88 3.06 1xd1A1 ASN 100 HB3 0.24 -0.07 0.06 -0.04 2.79 2.97 1xd1A1 ASN 100 HD21 0.03 -0.02 -0.04 -0.04 7.03 6.95 1xd1A1 ASN 100 HD22 0.43 -0.05 -0.11 -0.04 7.74 7.97 1xd1A1 HIS 101 H -0.38 0.13 -0.17 -0.55 8.41 7.45 1xd1A1 HIS 101 HA 0.00 0.08 0.80 -0.75 4.63 4.76 1xd1A1 HIS 101 HB2 0.02 0.10 -0.09 -0.04 3.26 3.25 1xd1A1 HIS 101 HB3 0.01 -0.04 -0.39 -0.04 3.20 2.74 1xd1A1 HIS 101 HD2 0.03 0.54 -0.07 -0.04 6.97 7.43 1xd1A1 HIS 101 HE1 0.10 -0.13 -0.06 -0.04 7.75 7.62 1xd1A1 MET 102 H 0.16 0.40 0.09 -0.55 8.47 8.57 1xd1A1 MET 102 HA -0.14 0.15 0.68 -0.75 4.52 4.46 1xd1A1 MET 102 HB2 -0.17 -0.02 0.01 -0.04 2.15 1.93 1xd1A1 MET 102 HB3 -0.56 0.02 0.09 -0.04 2.03 1.54 1xd1A1 MET 102 HG2 -0.13 -0.03 -0.30 -0.04 2.63 2.14 1xd1A1 MET 102 HG3 -0.71 -0.05 -0.19 -0.04 2.56 1.57 1xd1A1 MET 102 HE3 -0.42 -0.01 -0.43 -0.04 2.10 1.21 1xd1A1 CYS 103 H 0.06 0.18 0.06 -0.55 8.50 8.25 1xd1A1 CYS 103 HA 0.11 0.11 0.47 -0.75 4.58 4.51 1xd1A1 CYS 103 HB2 0.08 -0.15 0.16 -0.04 2.97 3.02 1xd1A1 CYS 103 HB3 -0.00 0.15 -0.05 -0.04 2.97 3.02 1xd1A1 GLY 104 H 0.08 0.09 0.14 -0.55 8.43 8.19 1xd1A1 GLY 104 HA2 0.01 0.16 0.33 -0.51 4.01 4.00 1xd1A1 GLY 104 HA3 0.02 -0.00 0.29 -0.51 4.01 3.81 1xd1A1 ASN 105 H -0.00 0.55 0.24 -0.55 8.53 8.77 1xd1A1 ASN 105 HA 0.01 0.10 0.39 -0.75 4.76 4.51 1xd1A1 ASN 105 HB2 -0.03 0.02 0.09 -0.04 2.88 2.92 1xd1A1 ASN 105 HB3 -0.02 0.07 0.14 -0.04 2.79 2.93 1xd1A1 ASN 105 HD21 -0.02 -0.02 -0.08 -0.04 7.03 6.87 1xd1A1 ASN 105 HD22 -0.02 0.01 -0.10 -0.04 7.74 7.59 1xd1A1 ALA 106 H 0.00 0.01 -0.33 -0.55 8.40 7.53 1xd1A1 ALA 106 HA -0.00 0.15 0.51 -0.75 4.34 4.24 1xd1A1 ALA 106 HB3 -0.00 -0.01 0.01 -0.04 1.41 1.37 1xd1A1 VAL 107 H 0.05 0.32 -0.47 -0.55 8.24 7.59 1xd1A1 VAL 107 HA 0.06 0.00 0.44 -0.75 4.13 3.88 1xd1A1 VAL 107 HB 0.18 0.12 0.02 -0.04 2.12 2.39 1xd1A1 VAL 107 HG13 0.28 0.03 -0.09 -0.04 0.97 1.16 1xd1A1 VAL 107 HG23 0.11 -0.05 0.04 -0.04 0.95 1.00 1xd1A1 SER 108 H 0.03 0.07 0.18 -0.55 8.46 8.19 1xd1A1 SER 108 HA -0.07 0.04 0.58 -0.75 4.49 4.29 1xd1A1 SER 108 HB2 -0.04 -0.03 0.13 -0.04 3.95 3.98 1xd1A1 SER 108 HB3 -0.07 0.05 0.11 -0.04 3.93 3.98 1xd1A1 ALA 109 H -0.16 0.02 0.24 -0.55 8.40 7.95 1xd1A1 ALA 109 HA -0.69 0.25 0.63 -0.75 4.34 3.77 1xd1A1 ALA 109 HB3 -0.21 -0.04 0.22 -0.04 1.41 1.34 1xd1A1 GLY 110 H -0.81 0.54 0.44 -0.55 8.43 8.06 1xd1A1 GLY 110 HA2 0.04 0.00 0.34 -0.51 4.01 3.88 1xd1A1 GLY 110 HA3 -0.16 0.15 0.87 -0.51 4.01 4.36 1xd1A1 THR 111 H 0.01 0.16 0.10 -0.55 8.28 8.00 1xd1A1 THR 111 HA 0.15 0.39 0.95 -0.75 4.39 5.12 1xd1A1 THR 111 HB 0.12 0.02 0.13 -0.04 4.32 4.55 1xd1A1 THR 111 HG23 0.21 -0.02 -0.23 -0.04 1.22 1.13 1xd1A1 SER 112 H 0.10 0.19 -0.18 -0.55 8.46 8.02 1xd1A1 SER 112 HA 0.18 0.14 0.64 -0.75 4.49 4.69 1xd1A1 SER 112 HB2 0.14 -0.04 0.12 -0.04 3.95 4.13 1xd1A1 SER 112 HB3 0.23 0.03 0.19 -0.04 3.93 4.35 1xd1A1 SER 113 H 0.17 0.58 -0.19 -0.55 8.46 8.47 1xd1A1 SER 113 HA 0.00 0.21 0.94 -0.75 4.49 4.89 1xd1A1 SER 113 HB2 -0.02 -0.07 -0.04 -0.04 3.95 3.78 1xd1A1 SER 113 HB3 -0.03 0.10 -0.18 -0.04 3.93 3.78 1xd1A1 THR 114 H -0.04 0.66 0.24 -0.55 8.28 8.59 1xd1A1 THR 114 HA 0.00 0.08 0.32 -0.75 4.39 4.05 1xd1A1 THR 114 HB -0.03 -0.04 0.11 -0.04 4.32 4.32 1xd1A1 THR 114 HG23 -0.08 0.03 -0.01 -0.04 1.22 1.12 1xd1A1 CYS 115 H 0.03 -0.11 -0.77 -0.55 8.50 7.11 1xd1A1 CYS 115 HA 0.04 0.23 0.72 -0.75 4.58 4.82 1xd1A1 CYS 115 HB2 0.02 0.06 -0.20 -0.04 2.97 2.81 1xd1A1 CYS 115 HB3 0.03 -0.09 -0.00 -0.04 2.97 2.87 1xd1A1 GLY 116 H 0.07 0.38 0.05 -0.55 8.43 8.38 1xd1A1 GLY 116 HA2 0.09 0.15 0.42 -0.51 4.01 4.16 1xd1A1 GLY 116 HA3 0.07 0.10 0.51 -0.51 4.01 4.18 1xd1A1 SER 117 H 0.08 -0.09 -0.50 -0.55 8.46 7.40 1xd1A1 SER 117 HA 0.11 0.05 0.38 -0.75 4.49 4.28 1xd1A1 SER 117 HB2 0.06 -0.10 -0.08 -0.04 3.95 3.79 1xd1A1 SER 117 HB3 0.09 0.09 -0.12 -0.04 3.93 3.96 1xd1A1 TYR 118 H 0.23 0.07 0.19 -0.55 8.29 8.23 1xd1A1 TYR 118 HA 0.08 0.27 0.75 -0.75 4.56 4.91 1xd1A1 TYR 118 HB2 0.01 0.02 0.08 -0.04 3.06 3.13 1xd1A1 TYR 118 HB3 0.02 -0.07 0.14 -0.04 2.98 3.04 1xd1A1 TYR 118 HD2 -0.04 -0.05 -0.14 -0.04 7.15 6.88 1xd1A1 TYR 118 HE2 -0.09 -0.04 -0.06 -0.04 6.85 6.62 1xd1A1 PHE 119 H -0.80 0.64 0.43 -0.55 8.34 8.06 1xd1A1 PHE 119 HA -0.53 0.19 0.84 -0.75 4.62 4.36 1xd1A1 PHE 119 HB2 -0.58 0.01 0.05 -0.04 3.15 2.59 1xd1A1 PHE 119 HB3 -0.12 0.04 -0.17 -0.04 3.06 2.77 1xd1A1 PHE 119 HD2 -0.16 0.05 -0.18 -0.04 7.28 6.95 1xd1A1 PHE 119 HE2 -0.03 -0.10 -0.33 -0.04 7.38 6.88 1xd1A1 PHE 119 HZ -0.01 0.02 -0.10 -0.04 7.32 7.20 1xd1A1 ASN 120 H -0.62 0.81 0.20 -0.55 8.53 8.37 1xd1A1 ASN 120 HA -0.46 0.12 0.91 -0.75 4.76 4.58 1xd1A1 ASN 120 HB2 -0.26 0.05 -0.07 -0.04 2.88 2.56 1xd1A1 ASN 120 HB3 -0.18 -0.04 0.21 -0.04 2.79 2.74 1xd1A1 ASN 120 HD21 -0.02 0.03 0.04 -0.04 7.03 7.04 1xd1A1 ASN 120 HD22 0.08 0.05 0.02 -0.04 7.74 7.85 1xd1A1 PRO 121 HA -0.08 0.04 0.34 -0.51 4.44 4.22 1xd1A1 PRO 121 HB2 -0.01 0.25 0.05 -0.04 2.28 2.52 1xd1A1 PRO 121 HB3 0.07 0.09 0.01 -0.04 2.02 2.14 1xd1A1 PRO 121 HG2 0.15 0.05 -0.29 -0.04 2.03 1.91 1xd1A1 PRO 121 HG3 0.29 -0.03 -0.13 -0.04 2.03 2.12 1xd1A1 PRO 121 HD2 -0.21 0.08 -0.13 -0.04 3.68 3.38 1xd1A1 PRO 121 HD3 -0.31 0.14 -0.34 -0.04 3.65 3.10 1xd1A1 GLY 122 H -0.10 0.11 -0.12 -0.55 8.43 7.78 1xd1A1 GLY 122 HA2 -0.05 0.15 0.41 -0.51 4.01 4.01 1xd1A1 GLY 122 HA3 -0.05 0.00 0.30 -0.51 4.01 3.75 1xd1A1 SER 123 H -0.08 0.09 -0.19 -0.55 8.46 7.73 1xd1A1 SER 123 HA -0.00 0.20 0.75 -0.75 4.49 4.68 1xd1A1 SER 123 HB2 0.03 -0.00 0.17 -0.04 3.95 4.10 1xd1A1 SER 123 HB3 -0.00 -0.01 0.05 -0.04 3.93 3.93 1xd1A1 ARG 124 H -0.09 0.39 -0.65 -0.55 8.46 7.57 1xd1A1 ARG 124 HA -0.13 0.10 0.19 -0.75 4.34 3.75 1xd1A1 ARG 124 HB2 0.06 0.04 -0.42 -0.04 1.90 1.54 1xd1A1 ARG 124 HB3 0.17 -0.12 -0.10 -0.04 1.80 1.71 1xd1A1 ARG 124 HG2 -0.02 -0.05 -0.00 -0.04 1.67 1.55 1xd1A1 ARG 124 HG3 -0.75 -0.02 -0.03 -0.04 1.67 0.84 1xd1A1 ARG 124 HD2 -0.17 0.30 0.06 -0.04 3.22 3.37 1xd1A1 ARG 124 HD3 -0.06 0.03 -0.12 -0.04 3.22 3.03 1xd1A1 ASP 125 H -0.16 0.40 -0.25 -0.55 8.40 7.84 1xd1A1 ASP 125 HA 0.20 0.29 1.08 -0.75 4.63 5.44 1xd1A1 ASP 125 HB2 0.05 0.07 -0.07 -0.04 2.71 2.72 1xd1A1 ASP 125 HB3 -0.03 -0.10 0.10 -0.04 2.70 2.63 1xd1A1 PHE 126 H 0.41 0.63 0.13 -0.55 8.34 8.95 1xd1A1 PHE 126 HA 0.12 0.20 0.88 -0.75 4.62 5.06 1xd1A1 PHE 126 HB2 0.29 -0.08 0.15 -0.04 3.15 3.47 1xd1A1 PHE 126 HB3 0.09 0.14 0.12 -0.04 3.06 3.37 1xd1A1 PHE 126 HD2 0.19 0.12 -0.23 -0.04 7.28 7.32 1xd1A1 PHE 126 HE2 -0.13 0.02 -0.17 -0.04 7.38 7.05 1xd1A1 PHE 126 HZ -0.00 0.01 -0.16 -0.04 7.32 7.14 1xd1A1 PRO 127 HA 0.11 0.04 0.49 -0.51 4.44 4.57 1xd1A1 PRO 127 HB2 0.10 0.05 0.01 -0.04 2.28 2.39 1xd1A1 PRO 127 HB3 0.12 0.01 0.09 -0.04 2.02 2.20 1xd1A1 PRO 127 HG2 0.19 0.04 0.11 -0.04 2.03 2.33 1xd1A1 PRO 127 HG3 0.35 0.00 0.00 -0.04 2.03 2.34 1xd1A1 PRO 127 HD2 0.09 0.34 0.20 -0.04 3.68 4.27 1xd1A1 PRO 127 HD3 0.14 0.05 -0.16 -0.04 3.65 3.64 1xd1A1 ALA 128 H 0.12 0.20 -0.22 -0.55 8.40 7.95 1xd1A1 ALA 128 HA 0.04 0.11 0.44 -0.75 4.34 4.18 1xd1A1 ALA 128 HB3 0.05 0.00 0.06 -0.04 1.41 1.48 1xd1A1 VAL 129 H 0.01 0.25 -0.33 -0.55 8.24 7.62 1xd1A1 VAL 129 HA -0.12 0.06 0.74 -0.75 4.13 4.05 1xd1A1 VAL 129 HB -0.36 -0.07 -0.10 -0.04 2.12 1.55 1xd1A1 VAL 129 HG13 -0.95 0.04 -0.25 -0.04 0.97 -0.23 1xd1A1 VAL 129 HG23 -0.40 -0.03 -0.10 -0.04 0.95 0.38 1xd1A1 PRO 130 HA 0.02 -0.01 0.42 -0.51 4.44 4.36 1xd1A1 PRO 130 HB2 0.09 -0.05 -0.00 -0.04 2.28 2.27 1xd1A1 PRO 130 HB3 0.05 0.36 0.14 -0.04 2.02 2.53 1xd1A1 PRO 130 HG2 0.10 -0.04 -0.01 -0.04 2.03 2.04 1xd1A1 PRO 130 HG3 0.04 0.00 0.03 -0.04 2.03 2.06 1xd1A1 PRO 130 HD2 0.10 0.06 0.44 -0.04 3.68 4.24 1xd1A1 PRO 130 HD3 0.03 0.13 -0.14 -0.04 3.65 3.63 1xd1A1 TYR 131 H 0.29 0.44 0.17 -0.55 8.29 8.64 1xd1A1 TYR 131 HA 0.22 0.14 0.76 -0.75 4.56 4.92 1xd1A1 TYR 131 HB2 0.32 -0.04 0.02 -0.04 3.06 3.31 1xd1A1 TYR 131 HB3 0.28 0.07 -0.02 -0.04 2.98 3.27 1xd1A1 TYR 131 HD2 -0.01 -0.02 -0.02 -0.04 7.15 7.06 1xd1A1 TYR 131 HE2 -0.12 -0.00 -0.11 -0.04 6.85 6.57 1xd1A1 SER 132 H 0.37 0.13 0.18 -0.55 8.46 8.59 1xd1A1 SER 132 HA 0.35 0.37 0.82 -0.75 4.49 5.27 1xd1A1 SER 132 HB2 0.20 -0.05 0.20 -0.04 3.95 4.26 1xd1A1 SER 132 HB3 0.12 0.08 -0.11 -0.04 3.93 3.98 1xd1A1 GLY 133 H 0.34 0.20 0.17 -0.55 8.43 8.60 1xd1A1 GLY 133 HA2 0.34 0.11 0.41 -0.51 4.01 4.36 1xd1A1 GLY 133 HA3 0.29 0.07 0.35 -0.51 4.01 4.21 1xd1A1 TRP 134 H 0.80 0.03 -0.31 -0.55 7.97 7.94 1xd1A1 TRP 134 HA 0.07 0.11 0.45 -0.75 4.62 4.49 1xd1A1 TRP 134 HB2 0.04 -0.02 -0.01 -0.04 3.23 3.21 1xd1A1 TRP 134 HB3 0.03 0.02 0.09 -0.04 3.23 3.33 1xd1A1 TRP 134 HD1 0.07 -0.17 0.04 -0.04 7.22 7.13 1xd1A1 TRP 134 HE1 0.03 0.02 0.01 -0.04 10.20 10.22 1xd1A1 TRP 134 HE3 -0.00 -0.00 0.02 -0.04 7.59 7.56 1xd1A1 TRP 134 HZ2 0.01 0.01 0.00 -0.04 7.44 7.42 1xd1A1 TRP 134 HZ3 -0.00 0.00 0.01 -0.04 7.13 7.10 1xd1A1 TRP 134 HH2 0.00 0.01 0.00 -0.04 7.19 7.16 1xd1A1 ASP 135 H 0.30 0.48 -0.32 -0.55 8.40 8.31 1xd1A1 ASP 135 HA 0.03 0.18 0.90 -0.75 4.63 4.98 1xd1A1 ASP 135 HB2 -0.32 0.10 0.12 -0.04 2.71 2.57 1xd1A1 ASP 135 HB3 -0.35 -0.01 0.19 -0.04 2.70 2.49 1xd1A1 PHE 136 H 0.22 0.36 -0.12 -0.55 8.34 8.25 1xd1A1 PHE 136 HA -0.01 0.32 1.12 -0.75 4.62 5.30 1xd1A1 PHE 136 HB2 0.05 0.01 0.12 -0.04 3.15 3.29 1xd1A1 PHE 136 HB3 0.02 -0.05 0.12 -0.04 3.06 3.12 1xd1A1 PHE 136 HD2 0.04 0.04 -0.28 -0.04 7.28 7.05 1xd1A1 PHE 136 HE2 0.02 0.04 -0.26 -0.04 7.38 7.14 1xd1A1 PHE 136 HZ -0.39 -0.02 -0.22 -0.04 7.32 6.65 1xd1A1 ASN 137 H 0.16 0.66 0.19 -0.55 8.53 8.99 1xd1A1 ASN 137 HA 0.07 0.09 0.70 -0.75 4.76 4.86 1xd1A1 ASN 137 HB2 0.08 0.13 0.09 -0.04 2.88 3.15 1xd1A1 ASN 137 HB3 0.07 -0.02 0.26 -0.04 2.79 3.06 1xd1A1 ASN 137 HD21 0.08 -0.05 0.00 -0.04 7.03 7.02 1xd1A1 ASN 137 HD22 0.07 0.10 -0.16 -0.04 7.74 7.71 1xd1A1 ASP 138 H 0.14 0.14 -0.44 -0.55 8.40 7.69 1xd1A1 ASP 138 HA 0.05 0.07 0.37 -0.75 4.63 4.36 1xd1A1 ASP 138 HB2 0.06 0.01 0.08 -0.04 2.71 2.82 1xd1A1 ASP 138 HB3 0.03 0.04 0.01 -0.04 2.70 2.74 1xd1A1 GLY 139 H 0.03 0.11 -0.16 -0.55 8.43 7.87 1xd1A1 GLY 139 HA2 0.00 0.12 0.49 -0.51 4.01 4.11 1xd1A1 GLY 139 HA3 -0.01 -0.03 0.28 -0.51 4.01 3.74 1xd1A1 LYS 140 H 0.03 0.05 -0.30 -0.55 8.42 7.65 1xd1A1 LYS 140 HA 0.02 0.03 0.44 -0.75 4.32 4.06 1xd1A1 LYS 140 HB2 0.04 -0.09 0.13 -0.04 1.87 1.91 1xd1A1 LYS 140 HB3 0.06 0.10 0.06 -0.04 1.79 1.97 1xd1A1 LYS 140 HG2 0.03 0.00 0.06 -0.04 1.46 1.51 1xd1A1 LYS 140 HG3 0.02 -0.04 0.01 -0.04 1.46 1.41 1xd1A1 LYS 140 HD2 0.11 0.06 -0.03 -0.04 1.69 1.78 1xd1A1 LYS 140 HD3 0.08 -0.05 -0.03 -0.04 1.68 1.65 1xd1A1 LYS 140 HE2 0.06 -0.03 -0.03 -0.04 2.99 2.95 1xd1A1 LYS 140 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1xd1A1 CYS 141 H 0.04 0.48 -0.06 -0.55 8.50 8.41 1xd1A1 CYS 141 HA 0.04 -0.10 0.34 -0.75 4.58 4.11 1xd1A1 CYS 141 HB2 0.03 0.25 -0.15 -0.04 2.97 3.06 1xd1A1 CYS 141 HB3 0.02 0.13 0.08 -0.04 2.97 3.16 1xd1A1 LYS 142 H 0.02 -0.05 0.12 -0.55 8.42 7.96 1xd1A1 LYS 142 HA 0.01 0.37 0.96 -0.75 4.32 4.91 1xd1A1 LYS 142 HB2 0.02 -0.12 0.03 -0.04 1.87 1.76 1xd1A1 LYS 142 HB3 0.01 -0.02 0.14 -0.04 1.79 1.88 1xd1A1 LYS 142 HG2 0.01 -0.03 -0.04 -0.04 1.46 1.36 1xd1A1 LYS 142 HG3 0.02 0.29 -0.50 -0.04 1.46 1.22 1xd1A1 LYS 142 HD2 0.03 -0.12 -0.02 -0.04 1.69 1.53 1xd1A1 LYS 142 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 1xd1A1 LYS 142 HE2 0.07 -0.07 -0.05 -0.04 2.99 2.89 1xd1A1 LYS 142 HE3 0.04 0.62 0.19 -0.04 2.99 3.80 1xd1A1 THR 143 H 0.01 0.04 0.01 -0.55 8.28 7.79 1xd1A1 THR 143 HA 0.00 0.12 0.58 -0.75 4.39 4.34 1xd1A1 THR 143 HB -0.00 -0.08 0.14 -0.04 4.32 4.34 1xd1A1 THR 143 HG23 -0.01 -0.00 0.09 -0.04 1.22 1.26 1xd1A1 GLY 144 H 0.00 0.12 0.18 -0.55 8.43 8.18 1xd1A1 GLY 144 HA2 -0.00 0.18 0.40 -0.51 4.01 4.07 1xd1A1 GLY 144 HA3 -0.00 0.03 0.34 -0.51 4.01 3.87 1xd1A1 SER 145 H -0.00 -0.03 -0.18 -0.55 8.46 7.70 1xd1A1 SER 145 HA -0.01 0.27 0.75 -0.75 4.49 4.75 1xd1A1 SER 145 HB2 -0.01 0.06 0.09 -0.04 3.95 4.04 1xd1A1 SER 145 HB3 -0.00 0.03 0.01 -0.04 3.93 3.92 1xd1A1 GLY 146 H -0.00 0.10 -0.41 -0.55 8.43 7.57 1xd1A1 GLY 146 HA2 -0.00 0.08 0.26 -0.51 4.01 3.83 1xd1A1 GLY 146 HA3 -0.00 0.18 0.46 -0.51 4.01 4.14 1xd1A1 ASP 147 H -0.01 -0.05 -0.64 -0.55 8.40 7.15 1xd1A1 ASP 147 HA -0.03 0.15 0.89 -0.75 4.63 4.89 1xd1A1 ASP 147 HB2 -0.02 -0.04 -0.10 -0.04 2.71 2.51 1xd1A1 ASP 147 HB3 -0.03 0.03 0.10 -0.04 2.70 2.76 1xd1A1 ILE 148 H -0.05 0.53 0.09 -0.55 8.25 8.27 1xd1A1 ILE 148 HA -0.07 0.01 0.41 -0.75 4.18 3.78 1xd1A1 ILE 148 HB -0.07 -0.06 0.06 -0.04 1.89 1.79 1xd1A1 ILE 148 HG12 -0.11 0.29 -0.18 -0.04 1.49 1.46 1xd1A1 ILE 148 HG13 -0.10 -0.04 -0.66 -0.04 1.21 0.36 1xd1A1 ILE 148 HG23 -0.38 -0.02 -0.32 -0.04 0.93 0.16 1xd1A1 ILE 148 HD13 -0.18 0.03 -0.10 -0.04 0.88 0.58 1xd1A1 GLU 149 H -0.02 0.08 0.17 -0.55 8.60 8.29 1xd1A1 GLU 149 HA 0.04 0.23 0.81 -0.75 4.29 4.62 1xd1A1 GLU 149 HB2 0.01 -0.05 0.11 -0.04 2.09 2.12 1xd1A1 GLU 149 HB3 0.02 0.03 0.01 -0.04 1.99 2.01 1xd1A1 GLU 149 HG2 0.01 0.06 -0.06 -0.04 2.34 2.31 1xd1A1 GLU 149 HG3 0.00 0.09 -0.24 -0.04 2.34 2.15 1xd1A1 ASN 150 H -0.01 0.08 0.04 -0.55 8.53 8.09 1xd1A1 ASN 150 HA 0.10 0.24 0.93 -0.75 4.76 5.28 1xd1A1 ASN 150 HB2 0.03 0.08 -0.14 -0.04 2.88 2.80 1xd1A1 ASN 150 HB3 0.01 -0.04 0.14 -0.04 2.79 2.86 1xd1A1 ASN 150 HD21 0.02 0.07 -0.04 -0.04 7.03 7.05 1xd1A1 ASN 150 HD22 0.02 0.03 -0.03 -0.04 7.74 7.72 1xd1A1 TYR 151 H 0.31 0.28 0.03 -0.55 8.29 8.37 1xd1A1 TYR 151 HA -0.01 0.13 0.40 -0.75 4.56 4.32 1xd1A1 TYR 151 HB2 -0.01 0.04 0.05 -0.04 3.06 3.09 1xd1A1 TYR 151 HB3 -0.03 0.02 0.08 -0.04 2.98 3.01 1xd1A1 TYR 151 HD2 -0.02 -0.03 -0.09 -0.04 7.15 6.96 1xd1A1 TYR 151 HE2 0.02 0.03 -0.09 -0.04 6.85 6.77 1xd1A1 ASN 152 H 0.06 0.03 -0.55 -0.55 8.53 7.53 1xd1A1 ASN 152 HA 0.03 0.20 0.77 -0.75 4.76 5.00 1xd1A1 ASN 152 HB2 0.03 -0.03 0.01 -0.04 2.88 2.85 1xd1A1 ASN 152 HB3 0.02 0.04 0.13 -0.04 2.79 2.95 1xd1A1 ASN 152 HD21 0.02 0.06 -0.00 -0.04 7.03 7.07 1xd1A1 ASN 152 HD22 0.02 -0.00 0.01 -0.04 7.74 7.73 1xd1A1 ASP 153 H -0.01 0.36 -0.34 -0.55 8.40 7.86 1xd1A1 ASP 153 HA 0.01 0.22 0.86 -0.75 4.63 4.96 1xd1A1 ASP 153 HB2 0.01 0.09 0.04 -0.04 2.71 2.80 1xd1A1 ASP 153 HB3 -0.02 0.10 0.24 -0.04 2.70 2.98 1xd1A1 ALA 154 H -0.01 0.30 -0.06 -0.55 8.40 8.09 1xd1A1 ALA 154 HA -0.14 0.09 0.26 -0.75 4.34 3.80 1xd1A1 ALA 154 HB3 -0.06 0.03 0.01 -0.04 1.41 1.36 1xd1A1 THR 155 H 0.03 -0.00 -0.62 -0.55 8.28 7.14 1xd1A1 THR 155 HA 0.24 0.21 0.64 -0.75 4.39 4.72 1xd1A1 THR 155 HB 0.10 -0.04 0.04 -0.04 4.32 4.38 1xd1A1 THR 155 HG23 0.21 0.02 -0.08 -0.04 1.22 1.33 1xd1A1 GLN 156 H -0.01 0.23 0.05 -0.55 8.47 8.19 1xd1A1 GLN 156 HA 0.01 0.10 0.56 -0.75 4.36 4.28 1xd1A1 GLN 156 HB2 -0.03 -0.03 0.09 -0.04 2.15 2.14 1xd1A1 GLN 156 HB3 -0.00 -0.00 0.10 -0.04 2.02 2.08 1xd1A1 GLN 156 HG2 -0.04 0.05 0.20 -0.04 2.40 2.57 1xd1A1 GLN 156 HG3 -0.10 0.11 -0.15 -0.04 2.39 2.21 1xd1A1 GLN 156 HE21 -0.00 -0.00 0.07 -0.04 6.97 7.00 1xd1A1 GLN 156 HE22 -0.01 0.06 0.09 -0.04 7.69 7.80 1xd1A1 VAL 157 H -0.14 0.25 -0.33 -0.55 8.24 7.48 1xd1A1 VAL 157 HA -0.21 -0.01 0.33 -0.75 4.13 3.49 1xd1A1 VAL 157 HB -0.26 0.10 -0.05 -0.04 2.12 1.86 1xd1A1 VAL 157 HG13 -0.32 0.02 -0.18 -0.04 0.97 0.44 1xd1A1 VAL 157 HG23 -0.37 0.03 -0.10 -0.04 0.95 0.48 1xd1A1 ARG 158 H -0.20 0.05 -0.54 -0.55 8.46 7.21 1xd1A1 ARG 158 HA -0.16 0.32 0.65 -0.75 4.34 4.40 1xd1A1 ARG 158 HB2 -0.62 0.02 0.10 -0.04 1.90 1.37 1xd1A1 ARG 158 HB3 -0.43 -0.06 -0.12 -0.04 1.80 1.15 1xd1A1 ARG 158 HG2 -2.64 -0.13 -0.22 -0.04 1.67 -1.37 1xd1A1 ARG 158 HG3 -0.73 -0.04 -0.69 -0.04 1.67 0.17 1xd1A1 ARG 158 HD2 -0.45 -0.03 -0.33 -0.04 3.22 2.37 1xd1A1 ARG 158 HD3 -0.79 0.25 0.01 -0.04 3.22 2.65 1xd1A1 ASP 159 H 0.06 0.34 0.07 -0.55 8.40 8.32 1xd1A1 ASP 159 HA 0.12 0.21 0.75 -0.75 4.63 4.95 1xd1A1 ASP 159 HB2 0.10 -0.07 -0.03 -0.04 2.71 2.67 1xd1A1 ASP 159 HB3 0.10 -0.05 -0.06 -0.04 2.70 2.66 1xd1A1 CYS 160 H -0.00 0.30 -0.19 -0.55 8.50 8.06 1xd1A1 CYS 160 HA 0.01 0.20 0.79 -0.75 4.58 4.83 1xd1A1 CYS 160 HB2 -0.04 0.14 -0.17 -0.04 2.97 2.86 1xd1A1 CYS 160 HB3 -0.02 -0.02 -0.35 -0.04 2.97 2.53 1xd1A1 ARG 161 H -0.02 0.43 0.23 -0.55 8.46 8.55 1xd1A1 ARG 161 HA -0.06 0.26 0.58 -0.75 4.34 4.37 1xd1A1 ARG 161 HB2 -0.04 -0.15 0.02 -0.04 1.90 1.69 1xd1A1 ARG 161 HB3 -0.05 -0.00 -0.40 -0.04 1.80 1.31 1xd1A1 ARG 161 HG2 0.02 0.02 -0.06 -0.04 1.67 1.61 1xd1A1 ARG 161 HG3 0.00 0.08 0.03 -0.04 1.67 1.74 1xd1A1 ARG 161 HD2 -0.01 0.16 -0.60 -0.04 3.22 2.73 1xd1A1 ARG 161 HD3 -0.00 -0.06 -0.10 -0.04 3.22 3.02 1xd1A1 LEU 162 H -0.19 0.34 0.12 -0.55 8.37 8.09 1xd1A1 LEU 162 HA -0.19 -0.00 0.53 -0.75 4.35 3.94 1xd1A1 LEU 162 HB2 -0.65 0.11 0.11 -0.04 1.64 1.18 1xd1A1 LEU 162 HB3 -0.35 0.04 0.17 -0.04 1.64 1.45 1xd1A1 LEU 162 HG -0.19 0.01 -0.15 -0.04 1.64 1.27 1xd1A1 LEU 162 HD13 -0.14 -0.01 0.00 -0.04 0.93 0.74 1xd1A1 LEU 162 HD23 -0.32 0.00 -0.00 -0.04 0.89 0.53 1xd1A1 THR 163 H -0.07 0.16 0.22 -0.55 8.28 8.03 1xd1A1 THR 163 HA -0.07 0.02 0.34 -0.75 4.39 3.93 1xd1A1 THR 163 HB -0.12 0.01 0.14 -0.04 4.32 4.31 1xd1A1 THR 163 HG23 -0.07 -0.00 -0.01 -0.04 1.22 1.10 1xd1A1 GLY 164 H -0.07 0.14 -0.34 -0.55 8.43 7.62 1xd1A1 GLY 164 HA2 -0.04 0.02 0.21 -0.51 4.01 3.69 1xd1A1 GLY 164 HA3 -0.05 0.03 0.32 -0.51 4.01 3.79 1xd1A1 LEU 165 H -0.13 0.57 -0.59 -0.55 8.37 7.68 1xd1A1 LEU 165 HA -0.03 0.02 0.26 -0.75 4.35 3.84 1xd1A1 LEU 165 HB2 -0.30 -0.06 0.07 -0.04 1.64 1.31 1xd1A1 LEU 165 HB3 -0.23 0.10 -0.14 -0.04 1.64 1.33 1xd1A1 LEU 165 HG -0.81 0.04 -0.01 -0.04 1.64 0.82 1xd1A1 LEU 165 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.81 1xd1A1 LEU 165 HD23 -0.25 -0.01 0.00 -0.04 0.89 0.59 1xd1A1 LEU 166 H 0.05 0.59 0.16 -0.55 8.37 8.62 1xd1A1 LEU 166 HA 0.04 -0.05 0.36 -0.75 4.35 3.94 1xd1A1 LEU 166 HB2 0.06 -0.07 0.04 -0.04 1.64 1.62 1xd1A1 LEU 166 HB3 -0.24 -0.02 -0.08 -0.04 1.64 1.27 1xd1A1 LEU 166 HG 0.01 0.11 -0.03 -0.04 1.64 1.69 1xd1A1 LEU 166 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 1xd1A1 LEU 166 HD23 -0.14 -0.01 0.02 -0.04 0.89 0.72 1xd1A1 ASP 167 H 0.15 0.04 0.16 -0.55 8.40 8.21 1xd1A1 ASP 167 HA 0.13 0.24 0.71 -0.75 4.63 4.96 1xd1A1 ASP 167 HB2 0.06 -0.05 -0.07 -0.04 2.71 2.62 1xd1A1 ASP 167 HB3 0.10 -0.19 0.03 -0.04 2.70 2.60 1xd1A1 LEU 168 H 0.02 0.64 0.35 -0.55 8.37 8.84 1xd1A1 LEU 168 HA -0.44 0.16 0.69 -0.75 4.35 4.00 1xd1A1 LEU 168 HB2 -0.11 0.14 0.03 -0.04 1.64 1.65 1xd1A1 LEU 168 HB3 -0.28 -0.06 -0.08 -0.04 1.64 1.18 1xd1A1 LEU 168 HG -0.20 -0.04 -0.20 -0.04 1.64 1.16 1xd1A1 LEU 168 HD13 -0.12 0.04 -0.28 -0.04 0.93 0.52 1xd1A1 LEU 168 HD23 -1.21 -0.01 -0.14 -0.04 0.89 -0.52 1xd1A1 ALA 169 H -0.23 0.69 0.18 -0.55 8.40 8.50 1xd1A1 ALA 169 HA 0.02 0.10 0.53 -0.75 4.34 4.23 1xd1A1 ALA 169 HB3 -0.00 -0.01 -0.05 -0.04 1.41 1.30 1xd1A1 LEU 170 H 0.03 0.47 0.11 -0.55 8.37 8.44 1xd1A1 LEU 170 HA -0.00 0.09 0.29 -0.75 4.35 3.97 1xd1A1 LEU 170 HB2 0.09 -0.06 0.05 -0.04 1.64 1.68 1xd1A1 LEU 170 HB3 0.04 0.01 0.08 -0.04 1.64 1.73 1xd1A1 LEU 170 HG 0.02 0.27 0.04 -0.04 1.64 1.93 1xd1A1 LEU 170 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.90 1xd1A1 LEU 170 HD23 -0.03 0.03 -0.14 -0.04 0.89 0.70 1xd1A1 GLU 171 H 0.03 0.06 -0.54 -0.55 8.60 7.60 1xd1A1 GLU 171 HA 0.01 0.19 0.73 -0.75 4.29 4.46 1xd1A1 GLU 171 HB2 -0.04 0.01 0.08 -0.04 2.09 2.10 1xd1A1 GLU 171 HB3 -0.01 -0.03 -0.00 -0.04 1.99 1.91 1xd1A1 GLU 171 HG2 0.00 0.01 -0.37 -0.04 2.34 1.94 1xd1A1 GLU 171 HG3 -0.03 0.00 -0.06 -0.04 2.34 2.21 1xd1A1 LYS 172 H 0.03 0.39 -0.08 -0.55 8.42 8.21 1xd1A1 LYS 172 HA 0.05 0.10 0.62 -0.75 4.32 4.34 1xd1A1 LYS 172 HB2 0.07 0.10 0.20 -0.04 1.87 2.21 1xd1A1 LYS 172 HB3 0.13 -0.14 0.07 -0.04 1.79 1.80 1xd1A1 LYS 172 HG2 0.07 0.00 0.03 -0.04 1.46 1.52 1xd1A1 LYS 172 HG3 0.05 -0.01 0.07 -0.04 1.46 1.53 1xd1A1 LYS 172 HD2 0.11 0.11 0.11 -0.04 1.69 1.97 1xd1A1 LYS 172 HD3 0.10 0.01 0.14 -0.04 1.68 1.89 1xd1A1 LYS 172 HE2 0.19 -0.17 0.03 -0.04 2.99 2.99 1xd1A1 LYS 172 HE3 0.16 -0.02 0.04 -0.04 2.99 3.13 1xd1A1 ASP 173 H 0.06 0.18 0.18 -0.55 8.40 8.27 1xd1A1 ASP 173 HA 0.02 0.16 0.31 -0.75 4.63 4.37 1xd1A1 ASP 173 HB2 0.04 0.06 0.13 -0.04 2.71 2.90 1xd1A1 ASP 173 HB3 0.07 -0.04 0.09 -0.04 2.70 2.78 1xd1A1 TYR 174 H 0.19 0.07 -0.15 -0.55 8.29 7.85 1xd1A1 TYR 174 HA 0.03 0.10 0.33 -0.75 4.56 4.27 1xd1A1 TYR 174 HB2 0.04 0.01 0.08 -0.04 3.06 3.15 1xd1A1 TYR 174 HB3 0.06 -0.04 0.05 -0.04 2.98 3.00 1xd1A1 TYR 174 HD2 0.07 -0.03 -0.07 -0.04 7.15 7.08 1xd1A1 TYR 174 HE2 0.10 0.05 0.00 -0.04 6.85 6.96 1xd1A1 VAL 175 H 0.11 0.10 -0.26 -0.55 8.24 7.64 1xd1A1 VAL 175 HA -0.01 0.06 0.41 -0.75 4.13 3.84 1xd1A1 VAL 175 HB 0.00 0.16 0.07 -0.04 2.12 2.31 1xd1A1 VAL 175 HG13 -0.09 -0.01 -0.25 -0.04 0.97 0.57 1xd1A1 VAL 175 HG23 0.03 -0.02 0.07 -0.04 0.95 0.98 1xd1A1 ARG 176 H -0.02 0.47 -0.19 -0.55 8.46 8.17 1xd1A1 ARG 176 HA -0.04 0.03 0.37 -0.75 4.34 3.95 1xd1A1 ARG 176 HB2 -0.02 0.06 0.10 -0.04 1.90 2.00 1xd1A1 ARG 176 HB3 -0.03 0.01 -0.08 -0.04 1.80 1.65 1xd1A1 ARG 176 HG2 -0.01 0.00 -0.01 -0.04 1.67 1.61 1xd1A1 ARG 176 HG3 -0.00 0.05 -0.12 -0.04 1.67 1.56 1xd1A1 ARG 176 HD2 0.01 -0.11 -0.28 -0.04 3.22 2.79 1xd1A1 ARG 176 HD3 -0.00 -0.01 -0.14 -0.04 3.22 3.02 1xd1A1 SER 177 H -0.09 0.56 -0.22 -0.55 8.46 8.16 1xd1A1 SER 177 HA -0.08 0.07 0.51 -0.75 4.49 4.24 1xd1A1 SER 177 HB2 -0.14 0.11 0.15 -0.04 3.95 4.03 1xd1A1 SER 177 HB3 -0.07 -0.05 0.02 -0.04 3.93 3.79 1xd1A1 LYS 178 H -0.26 0.47 -0.09 -0.55 8.42 7.99 1xd1A1 LYS 178 HA -0.17 0.05 0.47 -0.75 4.32 3.91 1xd1A1 LYS 178 HB2 -0.12 0.07 0.07 -0.04 1.87 1.85 1xd1A1 LYS 178 HB3 -0.19 -0.03 0.01 -0.04 1.79 1.55 1xd1A1 LYS 178 HG2 -0.95 0.24 0.09 -0.04 1.46 0.80 1xd1A1 LYS 178 HG3 -0.60 0.02 -0.04 -0.04 1.46 0.80 1xd1A1 LYS 178 HD2 -0.21 -0.06 -0.05 -0.04 1.69 1.32 1xd1A1 LYS 178 HD3 -0.26 -0.05 -0.01 -0.04 1.68 1.31 1xd1A1 LYS 178 HE2 -0.11 0.05 -0.20 -0.04 2.99 2.69 1xd1A1 LYS 178 HE3 -0.12 -0.07 0.01 -0.04 2.99 2.77 1xd1A1 ILE 179 H -0.11 0.39 -0.36 -0.55 8.25 7.62 1xd1A1 ILE 179 HA -0.34 0.05 0.53 -0.75 4.18 3.66 1xd1A1 ILE 179 HB -0.09 0.13 0.14 -0.04 1.89 2.03 1xd1A1 ILE 179 HG12 -0.05 -0.05 -0.02 -0.04 1.49 1.33 1xd1A1 ILE 179 HG13 0.02 0.10 -0.01 -0.04 1.21 1.28 1xd1A1 ILE 179 HG23 -0.12 -0.02 -0.15 -0.04 0.93 0.60 1xd1A1 ILE 179 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.75 1xd1A1 ALA 180 H -0.12 0.56 -0.04 -0.55 8.40 8.25 1xd1A1 ALA 180 HA -0.18 0.01 0.40 -0.75 4.34 3.82 1xd1A1 ALA 180 HB3 -0.10 0.06 0.09 -0.04 1.41 1.41 1xd1A1 GLU 181 H -0.12 0.56 -0.24 -0.55 8.60 8.26 1xd1A1 GLU 181 HA -0.08 0.01 0.39 -0.75 4.29 3.85 1xd1A1 GLU 181 HB2 -0.08 0.18 0.16 -0.04 2.09 2.31 1xd1A1 GLU 181 HB3 -0.08 0.09 0.09 -0.04 1.99 2.05 1xd1A1 GLU 181 HG2 -0.04 -0.05 -0.03 -0.04 2.34 2.18 1xd1A1 GLU 181 HG3 -0.04 -0.03 0.04 -0.04 2.34 2.28 1xd1A1 TYR 182 H -0.11 0.35 -0.40 -0.55 8.29 7.59 1xd1A1 TYR 182 HA -0.08 0.01 0.43 -0.75 4.56 4.16 1xd1A1 TYR 182 HB2 -0.70 0.01 0.15 -0.04 3.06 2.47 1xd1A1 TYR 182 HB3 -0.56 0.22 0.21 -0.04 2.98 2.81 1xd1A1 TYR 182 HD2 -0.20 0.05 0.02 -0.04 7.15 6.98 1xd1A1 TYR 182 HE2 -0.03 -0.05 -0.10 -0.04 6.85 6.63 1xd1A1 MET 183 H -0.25 0.56 -0.09 -0.55 8.47 8.14 1xd1A1 MET 183 HA -0.48 -0.01 0.43 -0.75 4.52 3.70 1xd1A1 MET 183 HB2 -0.33 0.09 0.10 -0.04 2.15 1.98 1xd1A1 MET 183 HB3 -0.56 -0.01 -0.04 -0.04 2.03 1.37 1xd1A1 MET 183 HG2 -0.87 -0.08 -0.06 -0.04 2.63 1.58 1xd1A1 MET 183 HG3 -0.36 0.13 0.01 -0.04 2.56 2.31 1xd1A1 MET 183 HE3 -1.06 -0.01 -0.12 -0.04 2.10 0.88 1xd1A1 ASN 184 H -0.19 0.88 -0.04 -0.55 8.53 8.64 1xd1A1 ASN 184 HA -0.19 -0.00 0.49 -0.75 4.76 4.31 1xd1A1 ASN 184 HB2 -0.26 0.12 0.15 -0.04 2.88 2.84 1xd1A1 ASN 184 HB3 -0.66 -0.06 0.04 -0.04 2.79 2.06 1xd1A1 ASN 184 HD21 -0.23 0.59 0.18 -0.04 7.03 7.52 1xd1A1 ASN 184 HD22 -0.29 -0.09 -0.02 -0.04 7.74 7.30 1xd1A1 HIS 185 H 0.01 0.52 -0.28 -0.55 8.41 8.11 1xd1A1 HIS 185 HA 0.00 -0.01 0.41 -0.75 4.63 4.27 1xd1A1 HIS 185 HB2 -0.01 0.04 0.16 -0.04 3.26 3.41 1xd1A1 HIS 185 HB3 -0.07 0.27 0.22 -0.04 3.20 3.59 1xd1A1 HIS 185 HD2 0.07 0.06 0.03 -0.04 6.97 7.08 1xd1A1 HIS 185 HE1 0.05 -0.04 0.01 -0.04 7.75 7.72 1xd1A1 LEU 186 H -0.14 0.38 -0.26 -0.55 8.37 7.81 1xd1A1 LEU 186 HA -0.19 -0.01 0.44 -0.75 4.35 3.83 1xd1A1 LEU 186 HB2 -0.01 0.20 0.16 -0.04 1.64 1.96 1xd1A1 LEU 186 HB3 -0.05 -0.09 0.00 -0.04 1.64 1.47 1xd1A1 LEU 186 HG -0.44 0.21 0.06 -0.04 1.64 1.42 1xd1A1 LEU 186 HD13 -0.38 -0.03 -0.08 -0.04 0.93 0.41 1xd1A1 LEU 186 HD23 -0.29 -0.03 -0.04 -0.04 0.89 0.49 1xd1A1 ILE 187 H 0.01 0.60 -0.02 -0.55 8.25 8.29 1xd1A1 ILE 187 HA -0.06 0.13 0.43 -0.75 4.18 3.92 1xd1A1 ILE 187 HB 0.02 -0.01 0.16 -0.04 1.89 2.01 1xd1A1 ILE 187 HG12 0.03 0.03 -0.08 -0.04 1.49 1.42 1xd1A1 ILE 187 HG13 0.24 0.12 0.02 -0.04 1.21 1.54 1xd1A1 ILE 187 HG23 0.03 0.02 -0.34 -0.04 0.93 0.61 1xd1A1 ILE 187 HD13 0.10 0.00 -0.12 -0.04 0.88 0.83 1xd1A1 ASP 188 H 0.06 0.76 -0.08 -0.55 8.40 8.60 1xd1A1 ASP 188 HA 0.13 -0.00 0.37 -0.75 4.63 4.38 1xd1A1 ASP 188 HB2 0.14 0.11 0.12 -0.04 2.71 3.03 1xd1A1 ASP 188 HB3 0.13 -0.09 0.06 -0.04 2.70 2.77 1xd1A1 ILE 189 H 0.01 0.25 -0.54 -0.55 8.25 7.42 1xd1A1 ILE 189 HA 0.09 -0.01 0.53 -0.75 4.18 4.03 1xd1A1 ILE 189 HB -0.04 0.16 0.20 -0.04 1.89 2.17 1xd1A1 ILE 189 HG12 0.02 -0.09 0.06 -0.04 1.49 1.44 1xd1A1 ILE 189 HG13 -0.13 0.34 0.11 -0.04 1.21 1.48 1xd1A1 ILE 189 HG23 -0.04 -0.05 -0.07 -0.04 0.93 0.73 1xd1A1 ILE 189 HD13 -0.19 -0.06 -0.02 -0.04 0.88 0.57 1xd1A1 GLY 190 H 0.01 0.34 -0.16 -0.55 8.43 8.08 1xd1A1 GLY 190 HA2 0.18 -0.02 0.27 -0.51 4.01 3.93 1xd1A1 GLY 190 HA3 -0.16 0.14 0.93 -0.51 4.01 4.41 1xd1A1 VAL 191 H -0.13 0.30 0.17 -0.55 8.24 8.03 1xd1A1 VAL 191 HA -0.30 0.01 0.50 -0.75 4.13 3.59 1xd1A1 VAL 191 HB -0.37 0.02 0.07 -0.04 2.12 1.80 1xd1A1 VAL 191 HG13 -0.10 0.02 -0.01 -0.04 0.97 0.85 1xd1A1 VAL 191 HG23 -0.38 -0.00 -0.33 -0.04 0.95 0.19 1xd1A1 ALA 192 H -0.46 0.56 0.41 -0.55 8.40 8.37 1xd1A1 ALA 192 HA -0.45 0.18 0.79 -0.75 4.34 4.10 1xd1A1 ALA 192 HB3 -0.27 0.02 0.09 -0.04 1.41 1.21 1xd1A1 GLY 193 H -0.45 0.19 0.14 -0.55 8.43 7.76 1xd1A1 GLY 193 HA2 -0.17 0.05 0.35 -0.51 4.01 3.73 1xd1A1 GLY 193 HA3 0.25 0.15 0.53 -0.51 4.01 4.44 1xd1A1 PHE 194 H 0.08 0.78 0.33 -0.55 8.34 8.97 1xd1A1 PHE 194 HA -0.02 0.12 0.99 -0.75 4.62 4.96 1xd1A1 PHE 194 HB2 -0.12 -0.02 -0.10 -0.04 3.15 2.87 1xd1A1 PHE 194 HB3 -0.11 -0.01 -0.01 -0.04 3.06 2.89 1xd1A1 PHE 194 HD2 -0.08 0.04 -0.12 -0.04 7.28 7.08 1xd1A1 PHE 194 HE2 -0.17 0.02 -0.11 -0.04 7.38 7.08 1xd1A1 PHE 194 HZ -0.18 0.13 -0.04 -0.04 7.32 7.19 1xd1A1 ARG 195 H -0.07 0.60 0.25 -0.55 8.46 8.69 1xd1A1 ARG 195 HA -1.12 0.28 0.77 -0.75 4.34 3.52 1xd1A1 ARG 195 HB2 -0.56 0.02 -0.08 -0.04 1.90 1.25 1xd1A1 ARG 195 HB3 -0.13 -0.08 0.15 -0.04 1.80 1.70 1xd1A1 ARG 195 HG2 -0.10 -0.02 -0.44 -0.04 1.67 1.07 1xd1A1 ARG 195 HG3 -0.21 0.02 -0.14 -0.04 1.67 1.30 1xd1A1 ARG 195 HD2 -0.02 0.02 -0.12 -0.04 3.22 3.06 1xd1A1 ARG 195 HD3 0.05 -0.01 -0.08 -0.04 3.22 3.13 1xd1A1 LEU 196 H -0.20 0.61 0.17 -0.55 8.37 8.40 1xd1A1 LEU 196 HA -0.04 0.16 0.76 -0.75 4.35 4.48 1xd1A1 LEU 196 HB2 -0.04 -0.13 0.15 -0.04 1.64 1.57 1xd1A1 LEU 196 HB3 -0.02 0.05 -0.01 -0.04 1.64 1.61 1xd1A1 LEU 196 HG -0.07 0.06 -0.16 -0.04 1.64 1.43 1xd1A1 LEU 196 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.78 1xd1A1 LEU 196 HD23 -0.10 0.00 -0.18 -0.04 0.89 0.57 1xd1A1 ASP 197 H 0.05 0.64 0.31 -0.55 8.40 8.85 1xd1A1 ASP 197 HA 0.09 -0.09 0.49 -0.75 4.63 4.36 1xd1A1 ASP 197 HB2 0.20 0.03 -0.04 -0.04 2.71 2.85 1xd1A1 ASP 197 HB3 0.15 0.04 0.14 -0.04 2.70 2.99 1xd1A1 ALA 198 H 0.10 0.06 0.20 -0.55 8.40 8.21 1xd1A1 ALA 198 HA 0.13 -0.04 0.40 -0.75 4.34 4.06 1xd1A1 ALA 198 HB3 0.24 0.05 0.02 -0.04 1.41 1.67 1xd1A1 SER 199 H -0.02 0.29 -0.02 -0.55 8.46 8.16 1xd1A1 SER 199 HA -0.00 0.13 0.29 -0.75 4.49 4.16 1xd1A1 SER 199 HB2 -0.20 0.03 -0.21 -0.04 3.95 3.52 1xd1A1 SER 199 HB3 -0.27 0.02 -0.10 -0.04 3.93 3.55 1xd1A1 LYS 200 H -0.20 0.06 -0.21 -0.55 8.42 7.52 1xd1A1 LYS 200 HA -0.23 0.10 0.39 -0.75 4.32 3.82 1xd1A1 LYS 200 HB2 -0.25 -0.13 0.06 -0.04 1.87 1.51 1xd1A1 LYS 200 HB3 -0.46 -0.02 0.01 -0.04 1.79 1.28 1xd1A1 LYS 200 HG2 -0.39 0.09 -0.19 -0.04 1.46 0.93 1xd1A1 LYS 200 HG3 -0.16 -0.03 -0.02 -0.04 1.46 1.21 1xd1A1 LYS 200 HD2 -0.21 0.00 -0.06 -0.04 1.69 1.38 1xd1A1 LYS 200 HD3 -0.06 -0.01 -0.05 -0.04 1.68 1.52 1xd1A1 LYS 200 HE2 -0.06 0.01 -0.07 -0.04 2.99 2.83 1xd1A1 LYS 200 HE3 -0.12 -0.21 -0.00 -0.04 2.99 2.62 1xd1A1 HIS 201 H -0.13 0.25 -0.40 -0.55 8.41 7.58 1xd1A1 HIS 201 HA -0.17 0.16 0.47 -0.75 4.63 4.35 1xd1A1 HIS 201 HB2 -0.02 0.09 0.12 -0.04 3.26 3.42 1xd1A1 HIS 201 HB3 -0.06 0.13 0.24 -0.04 3.20 3.47 1xd1A1 HIS 201 HD2 -0.01 -0.09 0.04 -0.04 6.97 6.88 1xd1A1 HIS 201 HE1 -0.14 -0.08 -0.05 -0.04 7.75 7.44 1xd1A1 MET 202 H -0.02 0.37 -0.57 -0.55 8.47 7.70 1xd1A1 MET 202 HA 0.01 0.17 0.87 -0.75 4.52 4.81 1xd1A1 MET 202 HB2 0.10 0.04 -0.04 -0.04 2.15 2.21 1xd1A1 MET 202 HB3 0.10 -0.07 -0.01 -0.04 2.03 2.02 1xd1A1 MET 202 HG2 0.07 0.10 -0.10 -0.04 2.63 2.65 1xd1A1 MET 202 HG3 0.08 0.08 -0.22 -0.04 2.56 2.45 1xd1A1 MET 202 HE3 0.04 0.01 -0.25 -0.04 2.10 1.87 1xd1A1 TRP 203 H 0.25 0.10 0.10 -0.55 7.97 7.88 1xd1A1 TRP 203 HA -0.01 0.22 0.58 -0.75 4.62 4.66 1xd1A1 TRP 203 HB2 -0.01 -0.11 0.12 -0.04 3.23 3.20 1xd1A1 TRP 203 HB3 -0.03 -0.05 0.07 -0.04 3.23 3.18 1xd1A1 TRP 203 HD1 0.01 0.01 0.02 -0.04 7.22 7.21 1xd1A1 TRP 203 HE1 0.00 0.03 -0.07 -0.04 10.20 10.12 1xd1A1 TRP 203 HE3 -0.05 -0.02 0.05 -0.04 7.59 7.53 1xd1A1 TRP 203 HZ2 -0.01 -0.02 0.05 -0.04 7.44 7.42 1xd1A1 TRP 203 HZ3 -0.03 -0.02 -0.03 -0.04 7.13 7.01 1xd1A1 TRP 203 HH2 -0.02 -0.09 -0.11 -0.04 7.19 6.93 1xd1A1 PRO 204 HA -0.08 0.11 0.38 -0.51 4.44 4.35 1xd1A1 PRO 204 HB2 -0.09 -0.04 0.09 -0.04 2.28 2.19 1xd1A1 PRO 204 HB3 -0.30 0.20 0.13 -0.04 2.02 2.01 1xd1A1 PRO 204 HG2 -0.34 0.01 0.09 -0.04 2.03 1.74 1xd1A1 PRO 204 HG3 -1.26 0.07 0.00 -0.04 2.03 0.80 1xd1A1 PRO 204 HD2 0.18 0.03 0.23 -0.04 3.68 4.08 1xd1A1 PRO 204 HD3 -0.14 0.27 0.27 -0.04 3.65 4.01 1xd1A1 GLY 205 H 0.12 0.09 -0.26 -0.55 8.43 7.84 1xd1A1 GLY 205 HA2 0.03 0.12 0.39 -0.51 4.01 4.04 1xd1A1 GLY 205 HA3 0.03 0.05 0.23 -0.51 4.01 3.81 1xd1A1 ASP 206 H 0.17 0.16 -0.24 -0.55 8.40 7.94 1xd1A1 ASP 206 HA 0.05 0.12 0.50 -0.75 4.63 4.54 1xd1A1 ASP 206 HB2 0.18 0.03 0.08 -0.04 2.71 2.96 1xd1A1 ASP 206 HB3 0.09 0.11 -0.03 -0.04 2.70 2.83 1xd1A1 ILE 207 H 0.10 0.41 -0.21 -0.55 8.25 7.99 1xd1A1 ILE 207 HA 0.03 0.04 0.38 -0.75 4.18 3.88 1xd1A1 ILE 207 HB 0.09 0.15 0.11 -0.04 1.89 2.20 1xd1A1 ILE 207 HG12 0.08 -0.03 -0.07 -0.04 1.49 1.43 1xd1A1 ILE 207 HG13 0.12 0.05 -0.11 -0.04 1.21 1.23 1xd1A1 ILE 207 HG23 0.05 -0.00 -0.17 -0.04 0.93 0.78 1xd1A1 ILE 207 HD13 0.24 -0.00 -0.11 -0.04 0.88 0.97 1xd1A1 LYS 208 H 0.04 0.47 -0.13 -0.55 8.42 8.24 1xd1A1 LYS 208 HA 0.02 0.07 0.34 -0.75 4.32 4.00 1xd1A1 LYS 208 HB2 0.03 0.03 0.06 -0.04 1.87 1.95 1xd1A1 LYS 208 HB3 0.02 0.04 0.13 -0.04 1.79 1.94 1xd1A1 LYS 208 HG2 0.02 -0.06 -0.05 -0.04 1.46 1.32 1xd1A1 LYS 208 HG3 0.01 -0.01 -0.22 -0.04 1.46 1.21 1xd1A1 LYS 208 HD2 0.03 0.04 -0.06 -0.04 1.69 1.65 1xd1A1 LYS 208 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.62 1xd1A1 LYS 208 HE2 0.01 -0.06 0.02 -0.04 2.99 2.91 1xd1A1 LYS 208 HE3 0.01 -0.04 0.08 -0.04 2.99 3.01 1xd1A1 ALA 209 H 0.02 0.37 -0.39 -0.55 8.40 7.85 1xd1A1 ALA 209 HA 0.00 0.00 0.36 -0.75 4.34 3.95 1xd1A1 ALA 209 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1xd1A1 ILE 210 H -0.01 0.41 -0.25 -0.55 8.25 7.85 1xd1A1 ILE 210 HA -0.04 0.03 0.50 -0.75 4.18 3.92 1xd1A1 ILE 210 HB -0.04 0.13 0.16 -0.04 1.89 2.09 1xd1A1 ILE 210 HG12 -0.04 -0.04 0.07 -0.04 1.49 1.43 1xd1A1 ILE 210 HG13 -0.01 0.12 0.07 -0.04 1.21 1.35 1xd1A1 ILE 210 HG23 -0.11 -0.02 -0.16 -0.04 0.93 0.60 1xd1A1 ILE 210 HD13 -0.03 -0.04 -0.05 -0.04 0.88 0.73 1xd1A1 LEU 211 H -0.02 0.55 -0.03 -0.55 8.37 8.32 1xd1A1 LEU 211 HA -0.05 0.00 0.39 -0.75 4.35 3.94 1xd1A1 LEU 211 HB2 -0.01 0.06 0.10 -0.04 1.64 1.75 1xd1A1 LEU 211 HB3 -0.02 0.04 0.05 -0.04 1.64 1.67 1xd1A1 LEU 211 HG -0.02 0.12 -0.02 -0.04 1.64 1.68 1xd1A1 LEU 211 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1xd1A1 LEU 211 HD23 -0.06 -0.02 -0.06 -0.04 0.89 0.71 1xd1A1 ASP 212 H -0.01 0.37 -0.43 -0.55 8.40 7.78 1xd1A1 ASP 212 HA -0.00 0.06 0.43 -0.75 4.63 4.36 1xd1A1 ASP 212 HB2 -0.00 0.17 0.07 -0.04 2.71 2.90 1xd1A1 ASP 212 HB3 0.00 -0.09 0.03 -0.04 2.70 2.61 1xd1A1 LYS 213 H -0.03 0.42 -0.47 -0.55 8.42 7.79 1xd1A1 LYS 213 HA 0.00 0.08 0.66 -0.75 4.32 4.31 1xd1A1 LYS 213 HB2 -0.05 0.18 0.12 -0.04 1.87 2.07 1xd1A1 LYS 213 HB3 -0.04 -0.12 0.13 -0.04 1.79 1.71 1xd1A1 LYS 213 HG2 -0.01 -0.06 -0.03 -0.04 1.46 1.31 1xd1A1 LYS 213 HG3 -0.02 0.19 0.01 -0.04 1.46 1.60 1xd1A1 LYS 213 HD2 -0.03 0.01 -0.12 -0.04 1.69 1.50 1xd1A1 LYS 213 HD3 -0.05 -0.04 -0.04 -0.04 1.68 1.51 1xd1A1 LYS 213 HE2 -0.02 -0.08 -0.08 -0.04 2.99 2.77 1xd1A1 LYS 213 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1xd1A1 LEU 214 H -0.02 0.41 -0.36 -0.55 8.37 7.85 1xd1A1 LEU 214 HA -0.10 -0.02 0.66 -0.75 4.35 4.13 1xd1A1 LEU 214 HB2 -0.03 0.24 0.17 -0.04 1.64 1.98 1xd1A1 LEU 214 HB3 0.00 0.13 -0.03 -0.04 1.64 1.70 1xd1A1 LEU 214 HG -0.09 -0.08 -0.07 -0.04 1.64 1.36 1xd1A1 LEU 214 HD13 -0.14 0.05 -0.15 -0.04 0.93 0.65 1xd1A1 LEU 214 HD23 -0.09 -0.02 -0.05 -0.04 0.89 0.68 1xd1A1 HIS 215 H -0.10 -0.01 0.14 -0.55 8.41 7.90 1xd1A1 HIS 215 HA -0.00 0.06 0.44 -0.75 4.63 4.37 1xd1A1 HIS 215 HB2 0.01 -0.04 -0.01 -0.04 3.26 3.19 1xd1A1 HIS 215 HB3 0.01 0.07 0.11 -0.04 3.20 3.35 1xd1A1 HIS 215 HD2 -0.00 0.08 -0.10 -0.04 6.97 6.91 1xd1A1 HIS 215 HE1 0.02 -0.04 -0.01 -0.04 7.75 7.68 1xd1A1 ASN 216 H 0.07 0.01 0.15 -0.55 8.53 8.22 1xd1A1 ASN 216 HA 0.02 0.24 0.72 -0.75 4.76 4.98 1xd1A1 ASN 216 HB2 0.02 -0.13 0.10 -0.04 2.88 2.83 1xd1A1 ASN 216 HB3 0.02 0.03 0.06 -0.04 2.79 2.85 1xd1A1 ASN 216 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 1xd1A1 ASN 216 HD22 0.01 -0.12 0.05 -0.04 7.74 7.64 1xd1A1 LEU 217 H -0.06 0.43 0.02 -0.55 8.37 8.21 1xd1A1 LEU 217 HA -0.09 0.04 0.10 -0.75 4.35 3.65 1xd1A1 LEU 217 HB2 -0.27 -0.04 -0.10 -0.04 1.64 1.19 1xd1A1 LEU 217 HB3 -0.87 0.04 -0.04 -0.04 1.64 0.73 1xd1A1 LEU 217 HG -0.22 -0.01 -0.47 -0.04 1.64 0.89 1xd1A1 LEU 217 HD13 -0.81 0.03 -0.09 -0.04 0.93 0.02 1xd1A1 LEU 217 HD23 -0.27 0.03 -0.13 -0.04 0.89 0.48 1xd1A1 ASN 218 H 0.11 0.24 0.06 -0.55 8.53 8.40 1xd1A1 ASN 218 HA 0.15 0.00 0.42 -0.75 4.76 4.58 1xd1A1 ASN 218 HB2 0.31 0.23 0.12 -0.04 2.88 3.50 1xd1A1 ASN 218 HB3 0.66 -0.03 0.14 -0.04 2.79 3.52 1xd1A1 ASN 218 HD21 0.12 -0.09 0.04 -0.04 7.03 7.06 1xd1A1 ASN 218 HD22 0.23 0.36 0.05 -0.04 7.74 8.34 1xd1A1 SER 219 H 0.08 0.14 0.23 -0.55 8.46 8.36 1xd1A1 SER 219 HA 0.12 0.39 0.36 -0.75 4.49 4.60 1xd1A1 SER 219 HB2 0.00 -0.02 0.12 -0.04 3.95 4.01 1xd1A1 SER 219 HB3 0.03 0.01 0.13 -0.04 3.93 4.06 1xd1A1 ASN 220 H -0.03 0.03 -0.53 -0.55 8.53 7.46 1xd1A1 ASN 220 HA -0.24 0.08 0.55 -0.75 4.76 4.40 1xd1A1 ASN 220 HB2 -0.64 0.03 -0.01 -0.04 2.88 2.22 1xd1A1 ASN 220 HB3 -0.85 0.02 0.04 -0.04 2.79 1.96 1xd1A1 ASN 220 HD21 -0.12 -0.03 -0.01 -0.04 7.03 6.83 1xd1A1 ASN 220 HD22 -0.14 0.03 -0.00 -0.04 7.74 7.59 1xd1A1 TRP 221 H 0.18 0.39 -0.12 -0.55 7.97 7.88 1xd1A1 TRP 221 HA -0.19 0.20 0.93 -0.75 4.62 4.80 1xd1A1 TRP 221 HB2 -0.23 0.02 0.02 -0.04 3.23 3.00 1xd1A1 TRP 221 HB3 -0.76 0.02 -0.01 -0.04 3.23 2.44 1xd1A1 TRP 221 HD1 -0.19 0.04 -0.04 -0.04 7.22 7.00 1xd1A1 TRP 221 HE1 -0.09 -0.03 -0.10 -0.04 10.20 9.94 1xd1A1 TRP 221 HE3 0.06 -0.00 -0.03 -0.04 7.59 7.58 1xd1A1 TRP 221 HZ2 -0.05 -0.05 0.03 -0.04 7.44 7.33 1xd1A1 TRP 221 HZ3 0.00 0.12 -0.06 -0.04 7.13 7.15 1xd1A1 TRP 221 HH2 -0.04 -0.04 0.03 -0.04 7.19 7.10 1xd1A1 PHE 222 H 0.32 0.39 0.11 -0.55 8.34 8.62 1xd1A1 PHE 222 HA 0.07 0.27 1.02 -0.75 4.62 5.23 1xd1A1 PHE 222 HB2 0.07 -0.04 -0.26 -0.04 3.15 2.87 1xd1A1 PHE 222 HB3 0.04 0.03 -0.03 -0.04 3.06 3.07 1xd1A1 PHE 222 HD2 0.10 0.06 -0.04 -0.04 7.28 7.36 1xd1A1 PHE 222 HE2 -0.04 0.13 0.00 -0.04 7.38 7.44 1xd1A1 PHE 222 HZ -0.19 -0.05 -0.03 -0.04 7.32 7.01 1xd1A1 PRO 223 HA 0.06 0.01 0.46 -0.51 4.44 4.45 1xd1A1 PRO 223 HB2 0.05 0.08 -0.02 -0.04 2.28 2.35 1xd1A1 PRO 223 HB3 0.04 -0.01 0.08 -0.04 2.02 2.10 1xd1A1 PRO 223 HG2 0.10 0.01 0.03 -0.04 2.03 2.13 1xd1A1 PRO 223 HG3 0.07 0.03 0.05 -0.04 2.03 2.13 1xd1A1 PRO 223 HD2 0.24 0.13 0.20 -0.04 3.68 4.20 1xd1A1 PRO 223 HD3 0.08 0.16 0.11 -0.04 3.65 3.96 1xd1A1 ALA 224 H 0.04 0.05 0.17 -0.55 8.40 8.11 1xd1A1 ALA 224 HA 0.04 0.05 0.42 -0.75 4.34 4.10 1xd1A1 ALA 224 HB3 0.02 -0.01 0.11 -0.04 1.41 1.49 1xd1A1 GLY 225 H 0.02 0.12 0.17 -0.55 8.43 8.20 1xd1A1 GLY 225 HA2 0.02 -0.02 0.31 -0.51 4.01 3.80 1xd1A1 GLY 225 HA3 0.02 0.10 0.60 -0.51 4.01 4.23 1xd1A1 SER 226 H 0.04 0.22 -0.12 -0.55 8.46 8.05 1xd1A1 SER 226 HA 0.01 0.06 0.53 -0.75 4.49 4.35 1xd1A1 SER 226 HB2 0.02 -0.06 0.01 -0.04 3.95 3.87 1xd1A1 SER 226 HB3 -0.05 0.06 -0.04 -0.04 3.93 3.85 1xd1A1 LYS 227 H -0.01 0.17 0.20 -0.55 8.42 8.23 1xd1A1 LYS 227 HA -0.02 0.18 0.90 -0.75 4.32 4.63 1xd1A1 LYS 227 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.87 1xd1A1 LYS 227 HB3 -0.02 0.10 0.05 -0.04 1.79 1.88 1xd1A1 LYS 227 HG2 0.00 0.03 -0.14 -0.04 1.46 1.30 1xd1A1 LYS 227 HG3 0.00 0.05 -0.09 -0.04 1.46 1.38 1xd1A1 LYS 227 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.61 1xd1A1 LYS 227 HD3 -0.01 0.05 -0.01 -0.04 1.68 1.66 1xd1A1 LYS 227 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 1xd1A1 LYS 227 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 1xd1A1 PRO 228 HA -0.05 0.21 0.47 -0.51 4.44 4.56 1xd1A1 PRO 228 HB2 0.13 -0.05 -0.14 -0.04 2.28 2.19 1xd1A1 PRO 228 HB3 -0.00 0.00 -0.09 -0.04 2.02 1.89 1xd1A1 PRO 228 HG2 0.06 -0.00 0.03 -0.04 2.03 2.07 1xd1A1 PRO 228 HG3 0.09 0.01 -0.02 -0.04 2.03 2.08 1xd1A1 PRO 228 HD2 0.01 0.10 0.21 -0.04 3.68 3.96 1xd1A1 PRO 228 HD3 -0.01 0.16 0.12 -0.04 3.65 3.88 1xd1A1 PHE 229 H 0.18 0.60 0.43 -0.55 8.34 8.99 1xd1A1 PHE 229 HA -0.03 0.12 0.49 -0.75 4.62 4.44 1xd1A1 PHE 229 HB2 0.01 0.25 0.11 -0.04 3.15 3.47 1xd1A1 PHE 229 HB3 0.16 -0.13 0.08 -0.04 3.06 3.13 1xd1A1 PHE 229 HD2 -0.26 0.02 -0.32 -0.04 7.28 6.68 1xd1A1 PHE 229 HE2 -0.43 0.04 -0.25 -0.04 7.38 6.71 1xd1A1 PHE 229 HZ -0.40 -0.04 -0.20 -0.04 7.32 6.63 1xd1A1 ILE 230 H -0.16 0.25 0.16 -0.55 8.25 7.94 1xd1A1 ILE 230 HA -0.12 0.19 1.09 -0.75 4.18 4.58 1xd1A1 ILE 230 HB -0.10 0.08 0.22 -0.04 1.89 2.04 1xd1A1 ILE 230 HG12 -0.01 0.25 -0.28 -0.04 1.49 1.41 1xd1A1 ILE 230 HG13 -0.03 0.06 -0.02 -0.04 1.21 1.18 1xd1A1 ILE 230 HG23 -0.04 -0.04 -0.28 -0.04 0.93 0.53 1xd1A1 ILE 230 HD13 0.11 -0.02 -0.15 -0.04 0.88 0.77 1xd1A1 TYR 231 H -0.32 0.60 0.21 -0.55 8.29 8.22 1xd1A1 TYR 231 HA -0.18 0.28 0.70 -0.75 4.56 4.61 1xd1A1 TYR 231 HB2 -0.11 -0.09 -0.26 -0.04 3.06 2.56 1xd1A1 TYR 231 HB3 -0.40 0.09 -0.21 -0.04 2.98 2.42 1xd1A1 TYR 231 HD2 -0.48 -0.02 -0.29 -0.04 7.15 6.31 1xd1A1 TYR 231 HE2 -0.14 -0.02 -0.29 -0.04 6.85 6.36 1xd1A1 GLN 232 H 0.07 0.78 0.12 -0.55 8.47 8.89 1xd1A1 GLN 232 HA -0.05 0.09 0.86 -0.75 4.36 4.51 1xd1A1 GLN 232 HB2 -0.00 0.01 0.08 -0.04 2.15 2.19 1xd1A1 GLN 232 HB3 -0.08 -0.06 -0.05 -0.04 2.02 1.79 1xd1A1 GLN 232 HG2 0.03 -0.03 -0.15 -0.04 2.40 2.20 1xd1A1 GLN 232 HG3 0.03 0.03 -0.29 -0.04 2.39 2.12 1xd1A1 GLN 232 HE21 0.26 0.39 0.01 -0.04 6.97 7.60 1xd1A1 GLN 232 HE22 0.16 0.31 -0.33 -0.04 7.69 7.79 1xd1A1 GLU 233 H -0.00 0.66 0.21 -0.55 8.60 8.92 1xd1A1 GLU 233 HA 0.20 0.04 0.61 -0.75 4.29 4.39 1xd1A1 GLU 233 HB2 0.10 0.08 0.02 -0.04 2.09 2.26 1xd1A1 GLU 233 HB3 0.07 -0.13 0.29 -0.04 1.99 2.18 1xd1A1 GLU 233 HG2 0.26 0.01 -0.20 -0.04 2.34 2.37 1xd1A1 GLU 233 HG3 0.32 0.02 -0.05 -0.04 2.34 2.59 1xd1A1 VAL 234 H 0.17 0.37 0.24 -0.55 8.24 8.47 1xd1A1 VAL 234 HA -0.14 0.04 0.72 -0.75 4.13 4.00 1xd1A1 VAL 234 HB -0.05 0.04 0.11 -0.04 2.12 2.17 1xd1A1 VAL 234 HG13 -0.18 -0.01 -0.25 -0.04 0.97 0.50 1xd1A1 VAL 234 HG23 -0.56 0.02 -0.38 -0.04 0.95 -0.01 1xd1A1 ILE 235 H -0.16 0.19 0.01 -0.55 8.25 7.74 1xd1A1 ILE 235 HA -0.27 0.07 0.71 -0.75 4.18 3.94 1xd1A1 ILE 235 HB -0.25 0.05 0.16 -0.04 1.89 1.81 1xd1A1 ILE 235 HG12 -2.07 -0.00 -0.07 -0.04 1.49 -0.69 1xd1A1 ILE 235 HG13 -0.47 -0.04 -0.11 -0.04 1.21 0.55 1xd1A1 ILE 235 HG23 -0.35 -0.00 -0.11 -0.04 0.93 0.43 1xd1A1 ILE 235 HD13 -0.38 0.01 -0.05 -0.04 0.88 0.42 1xd1A1 ASP 236 H 0.09 0.27 0.08 -0.55 8.40 8.30 1xd1A1 ASP 236 HA 0.00 0.21 0.91 -0.75 4.63 5.00 1xd1A1 ASP 236 HB2 0.03 0.03 -0.08 -0.04 2.71 2.65 1xd1A1 ASP 236 HB3 0.08 0.04 0.24 -0.04 2.70 3.02 1xd1A1 LEU 237 H 0.00 0.29 -0.05 -0.55 8.37 8.06 1xd1A1 LEU 237 HA 0.06 0.15 0.78 -0.75 4.35 4.59 1xd1A1 LEU 237 HB2 0.01 0.08 0.07 -0.04 1.64 1.76 1xd1A1 LEU 237 HB3 0.04 0.06 0.17 -0.04 1.64 1.87 1xd1A1 LEU 237 HG -0.01 -0.07 -0.23 -0.04 1.64 1.29 1xd1A1 LEU 237 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 1xd1A1 LEU 237 HD23 0.11 0.03 -0.31 -0.04 0.89 0.67 1xd1A1 GLY 238 H 0.03 -0.03 -0.41 -0.55 8.43 7.48 1xd1A1 GLY 238 HA2 0.02 -0.01 0.35 -0.51 4.01 3.87 1xd1A1 GLY 238 HA3 0.03 0.15 0.33 -0.51 4.01 4.01 1xd1A1 GLY 239 H 0.01 0.17 0.09 -0.55 8.43 8.15 1xd1A1 GLY 239 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 1xd1A1 GLY 239 HA3 0.01 0.23 0.78 -0.51 4.01 4.51 1xd1A1 GLU 240 H 0.01 0.01 -0.26 -0.55 8.60 7.82 1xd1A1 GLU 240 HA 0.02 0.24 0.87 -0.75 4.29 4.67 1xd1A1 GLU 240 HB2 0.02 -0.05 0.02 -0.04 2.09 2.04 1xd1A1 GLU 240 HB3 0.03 -0.07 0.05 -0.04 1.99 1.96 1xd1A1 GLU 240 HG2 0.08 0.09 -0.05 -0.04 2.34 2.42 1xd1A1 GLU 240 HG3 0.02 -0.00 -0.21 -0.04 2.34 2.11 1xd1A1 PRO 241 HA 0.01 0.10 0.44 -0.51 4.44 4.47 1xd1A1 PRO 241 HB2 -0.00 -0.04 0.01 -0.04 2.28 2.20 1xd1A1 PRO 241 HB3 0.01 0.09 0.13 -0.04 2.02 2.21 1xd1A1 PRO 241 HG2 -0.02 -0.01 0.03 -0.04 2.03 2.00 1xd1A1 PRO 241 HG3 0.00 -0.10 -0.16 -0.04 2.03 1.73 1xd1A1 PRO 241 HD2 0.04 0.21 0.29 -0.04 3.68 4.18 1xd1A1 PRO 241 HD3 0.02 0.12 0.26 -0.04 3.65 4.01 1xd1A1 ILE 242 H -0.01 0.10 -0.20 -0.55 8.25 7.60 1xd1A1 ILE 242 HA -0.01 0.12 0.71 -0.75 4.18 4.25 1xd1A1 ILE 242 HB -0.03 -0.04 0.04 -0.04 1.89 1.82 1xd1A1 ILE 242 HG12 -0.11 0.06 -0.01 -0.04 1.49 1.39 1xd1A1 ILE 242 HG13 -0.07 -0.14 -0.06 -0.04 1.21 0.89 1xd1A1 ILE 242 HG23 0.07 0.01 -0.15 -0.04 0.93 0.82 1xd1A1 ILE 242 HD13 -0.19 0.05 -0.00 -0.04 0.88 0.70 1xd1A1 LYS 243 H 0.02 0.21 0.19 -0.55 8.42 8.28 1xd1A1 LYS 243 HA 0.02 0.17 0.90 -0.75 4.32 4.65 1xd1A1 LYS 243 HB2 -0.04 -0.04 0.09 -0.04 1.87 1.84 1xd1A1 LYS 243 HB3 -0.02 -0.04 0.08 -0.04 1.79 1.76 1xd1A1 LYS 243 HG2 0.00 0.04 -0.11 -0.04 1.46 1.35 1xd1A1 LYS 243 HG3 -0.00 0.09 -0.26 -0.04 1.46 1.24 1xd1A1 LYS 243 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 1xd1A1 LYS 243 HD3 -0.01 0.06 -0.02 -0.04 1.68 1.67 1xd1A1 LYS 243 HE2 -0.05 -0.12 0.02 -0.04 2.99 2.81 1xd1A1 LYS 243 HE3 -0.02 0.03 0.01 -0.04 2.99 2.97 1xd1A1 SER 244 H 0.03 0.19 0.14 -0.55 8.46 8.28 1xd1A1 SER 244 HA 0.13 0.13 0.37 -0.75 4.49 4.36 1xd1A1 SER 244 HB2 0.14 0.10 0.08 -0.04 3.95 4.23 1xd1A1 SER 244 HB3 0.06 -0.00 0.09 -0.04 3.93 4.04 1xd1A1 SER 245 H -0.18 0.04 -0.32 -0.55 8.46 7.45 1xd1A1 SER 245 HA -2.30 0.15 0.43 -0.75 4.49 2.01 1xd1A1 SER 245 HB2 -0.47 0.07 0.08 -0.04 3.95 3.58 1xd1A1 SER 245 HB3 -0.31 0.01 0.07 -0.04 3.93 3.67 1xd1A1 ASP 246 H -0.12 0.38 -0.37 -0.55 8.40 7.75 1xd1A1 ASP 246 HA -0.16 0.07 0.43 -0.75 4.63 4.21 1xd1A1 ASP 246 HB2 -0.22 0.13 0.08 -0.04 2.71 2.65 1xd1A1 ASP 246 HB3 -0.27 -0.03 0.14 -0.04 2.70 2.50 1xd1A1 TYR 247 H 0.06 0.39 -0.54 -0.55 8.29 7.65 1xd1A1 TYR 247 HA 0.05 0.15 0.89 -0.75 4.56 4.90 1xd1A1 TYR 247 HB2 0.07 0.14 0.04 -0.04 3.06 3.26 1xd1A1 TYR 247 HB3 0.08 0.02 0.08 -0.04 2.98 3.12 1xd1A1 TYR 247 HD2 -0.01 0.00 -0.05 -0.04 7.15 7.05 1xd1A1 TYR 247 HE2 -0.05 0.06 -0.12 -0.04 6.85 6.69 1xd1A1 PHE 248 H 0.02 0.32 -0.15 -0.55 8.34 7.98 1xd1A1 PHE 248 HA 0.17 0.28 0.44 -0.75 4.62 4.76 1xd1A1 PHE 248 HB2 0.06 0.03 0.10 -0.04 3.15 3.30 1xd1A1 PHE 248 HB3 0.04 0.01 0.05 -0.04 3.06 3.12 1xd1A1 PHE 248 HD2 0.07 0.06 0.00 -0.04 7.28 7.37 1xd1A1 PHE 248 HE2 0.06 -0.02 -0.04 -0.04 7.38 7.34 1xd1A1 PHE 248 HZ 0.07 -0.10 -0.01 -0.04 7.32 7.24 1xd1A1 GLY 249 H 0.18 0.07 -0.39 -0.55 8.43 7.74 1xd1A1 GLY 249 HA2 0.23 0.11 0.44 -0.51 4.01 4.27 1xd1A1 GLY 249 HA3 0.13 -0.04 0.25 -0.51 4.01 3.84 1xd1A1 ASN 250 H 0.20 0.35 -0.28 -0.55 8.53 8.25 1xd1A1 ASN 250 HA 0.04 0.16 0.77 -0.75 4.76 4.97 1xd1A1 ASN 250 HB2 0.15 0.10 0.00 -0.04 2.88 3.08 1xd1A1 ASN 250 HB3 0.06 -0.03 -0.03 -0.04 2.79 2.74 1xd1A1 ASN 250 HD21 0.05 0.10 0.12 -0.04 7.03 7.26 1xd1A1 ASN 250 HD22 0.18 0.00 0.03 -0.04 7.74 7.92 1xd1A1 GLY 251 H 0.27 0.26 -0.00 -0.55 8.43 8.40 1xd1A1 GLY 251 HA2 -0.29 0.06 0.28 -0.51 4.01 3.55 1xd1A1 GLY 251 HA3 -0.05 0.15 0.72 -0.51 4.01 4.31 1xd1A1 ARG 252 H 0.08 0.38 0.29 -0.55 8.46 8.65 1xd1A1 ARG 252 HA 0.16 0.10 0.59 -0.75 4.34 4.43 1xd1A1 ARG 252 HB2 0.01 -0.05 -0.00 -0.04 1.90 1.82 1xd1A1 ARG 252 HB3 0.08 -0.05 -0.18 -0.04 1.80 1.62 1xd1A1 ARG 252 HG2 0.22 0.04 0.03 -0.04 1.67 1.92 1xd1A1 ARG 252 HG3 0.28 0.06 0.02 -0.04 1.67 1.99 1xd1A1 ARG 252 HD2 0.24 -0.08 -0.23 -0.04 3.22 3.11 1xd1A1 ARG 252 HD3 0.07 -0.14 -0.46 -0.04 3.22 2.65 1xd1A1 VAL 253 H 0.12 0.76 0.38 -0.55 8.24 8.95 1xd1A1 VAL 253 HA 0.13 0.12 0.96 -0.75 4.13 4.59 1xd1A1 VAL 253 HB 0.15 -0.06 0.14 -0.04 2.12 2.31 1xd1A1 VAL 253 HG13 0.26 0.04 -0.17 -0.04 0.97 1.07 1xd1A1 VAL 253 HG23 0.28 -0.00 -0.04 -0.04 0.95 1.16 1xd1A1 THR 254 H 0.17 0.43 0.28 -0.55 8.28 8.62 1xd1A1 THR 254 HA 0.16 0.25 0.63 -0.75 4.39 4.68 1xd1A1 THR 254 HB 0.06 -0.04 -0.05 -0.04 4.32 4.24 1xd1A1 THR 254 HG23 0.19 0.02 -0.16 -0.04 1.22 1.23 1xd1A1 GLU 255 H -0.07 0.64 0.30 -0.55 8.60 8.93 1xd1A1 GLU 255 HA 0.03 0.11 0.85 -0.75 4.29 4.53 1xd1A1 GLU 255 HB2 0.01 0.12 0.08 -0.04 2.09 2.26 1xd1A1 GLU 255 HB3 -0.16 0.06 0.21 -0.04 1.99 2.06 1xd1A1 GLU 255 HG2 -0.16 0.09 0.01 -0.04 2.34 2.24 1xd1A1 GLU 255 HG3 -0.51 -0.19 0.00 -0.04 2.34 1.60 1xd1A1 PHE 256 H 0.27 0.33 0.11 -0.55 8.34 8.50 1xd1A1 PHE 256 HA -0.19 0.13 0.46 -0.75 4.62 4.26 1xd1A1 PHE 256 HB2 0.01 -0.02 0.07 -0.04 3.15 3.17 1xd1A1 PHE 256 HB3 0.02 -0.01 -0.05 -0.04 3.06 2.97 1xd1A1 PHE 256 HD2 0.11 0.20 0.01 -0.04 7.28 7.56 1xd1A1 PHE 256 HE2 0.14 -0.08 -0.08 -0.04 7.38 7.32 1xd1A1 PHE 256 HZ 0.07 -0.01 -0.08 -0.04 7.32 7.26 1xd1A1 LYS 257 H -0.06 0.15 -0.20 -0.55 8.42 7.76 1xd1A1 LYS 257 HA 0.05 0.07 0.47 -0.75 4.32 4.16 1xd1A1 LYS 257 HB2 -0.20 0.01 -0.03 -0.04 1.87 1.60 1xd1A1 LYS 257 HB3 0.22 0.07 0.04 -0.04 1.79 2.08 1xd1A1 LYS 257 HG2 0.11 -0.03 0.07 -0.04 1.46 1.57 1xd1A1 LYS 257 HG3 0.07 0.01 0.13 -0.04 1.46 1.64 1xd1A1 LYS 257 HD2 0.22 -0.03 -0.01 -0.04 1.69 1.83 1xd1A1 LYS 257 HD3 0.22 0.08 -0.04 -0.04 1.68 1.90 1xd1A1 LYS 257 HE2 0.09 -0.12 -0.09 -0.04 2.99 2.82 1xd1A1 LYS 257 HE3 0.10 0.12 0.11 -0.04 2.99 3.28 1xd1A1 TYR 258 H -0.36 0.24 -0.44 -0.55 8.29 7.18 1xd1A1 TYR 258 HA -0.73 0.07 0.35 -0.75 4.56 3.50 1xd1A1 TYR 258 HB2 -0.65 -0.02 0.12 -0.04 3.06 2.47 1xd1A1 TYR 258 HB3 -0.49 0.04 0.21 -0.04 2.98 2.71 1xd1A1 TYR 258 HD2 -0.34 0.02 -0.20 -0.04 7.15 6.58 1xd1A1 TYR 258 HE2 0.12 0.02 -0.15 -0.04 6.85 6.79 1xd1A1 GLY 259 H -0.16 0.17 -0.01 -0.55 8.43 7.88 1xd1A1 GLY 259 HA2 0.06 0.06 0.47 -0.51 4.01 4.08 1xd1A1 GLY 259 HA3 -0.03 0.19 0.37 -0.51 4.01 4.03 1xd1A1 ALA 260 H 0.02 0.25 -0.30 -0.55 8.40 7.82 1xd1A1 ALA 260 HA 0.06 0.03 0.39 -0.75 4.34 4.06 1xd1A1 ALA 260 HB3 0.10 0.01 0.09 -0.04 1.41 1.56 1xd1A1 LYS 261 H 0.13 0.58 -0.10 -0.55 8.42 8.47 1xd1A1 LYS 261 HA 0.20 0.03 0.45 -0.75 4.32 4.24 1xd1A1 LYS 261 HB2 0.45 0.17 0.16 -0.04 1.87 2.62 1xd1A1 LYS 261 HB3 0.57 -0.03 -0.04 -0.04 1.79 2.25 1xd1A1 LYS 261 HG2 0.33 0.02 0.07 -0.04 1.46 1.84 1xd1A1 LYS 261 HG3 0.57 0.04 0.02 -0.04 1.46 2.04 1xd1A1 LYS 261 HD2 0.22 -0.06 -0.07 -0.04 1.69 1.73 1xd1A1 LYS 261 HD3 0.22 0.02 -0.01 -0.04 1.68 1.87 1xd1A1 LYS 261 HE2 0.45 0.04 -0.01 -0.04 2.99 3.43 1xd1A1 LYS 261 HE3 0.46 -0.03 0.07 -0.04 2.99 3.45 1xd1A1 LEU 262 H 0.07 0.58 -0.10 -0.55 8.37 8.37 1xd1A1 LEU 262 HA -0.54 0.00 0.38 -0.75 4.35 3.44 1xd1A1 LEU 262 HB2 -0.35 0.09 0.10 -0.04 1.64 1.44 1xd1A1 LEU 262 HB3 -0.16 0.05 0.05 -0.04 1.64 1.54 1xd1A1 LEU 262 HG -0.44 -0.05 -0.05 -0.04 1.64 1.06 1xd1A1 LEU 262 HD13 -1.35 -0.01 -0.01 -0.04 0.93 -0.48 1xd1A1 LEU 262 HD23 -0.16 0.01 -0.05 -0.04 0.89 0.65 1xd1A1 GLY 263 H -0.07 0.44 -0.45 -0.55 8.43 7.81 1xd1A1 GLY 263 HA2 -0.19 -0.03 0.40 -0.51 4.01 3.67 1xd1A1 GLY 263 HA3 -0.14 0.15 0.19 -0.51 4.01 3.70 1xd1A1 THR 264 H -0.07 0.41 -0.12 -0.55 8.28 7.95 1xd1A1 THR 264 HA -0.35 0.02 0.37 -0.75 4.39 3.68 1xd1A1 THR 264 HB 0.19 -0.05 0.03 -0.04 4.32 4.44 1xd1A1 THR 264 HG23 0.11 0.10 0.08 -0.04 1.22 1.47 1xd1A1 VAL 265 H -0.11 0.53 -0.21 -0.55 8.24 7.89 1xd1A1 VAL 265 HA -0.04 0.01 0.30 -0.75 4.13 3.64 1xd1A1 VAL 265 HB -0.37 0.08 0.07 -0.04 2.12 1.87 1xd1A1 VAL 265 HG13 -0.26 -0.03 -0.36 -0.04 0.97 0.27 1xd1A1 VAL 265 HG23 0.07 0.06 -0.04 -0.04 0.95 1.00 1xd1A1 ILE 266 H -0.30 0.59 -0.11 -0.55 8.25 7.88 1xd1A1 ILE 266 HA -0.27 0.02 0.44 -0.75 4.18 3.62 1xd1A1 ILE 266 HB -0.27 0.14 0.12 -0.04 1.89 1.83 1xd1A1 ILE 266 HG12 -0.42 -0.05 -0.02 -0.04 1.49 0.96 1xd1A1 ILE 266 HG13 -0.48 0.01 0.02 -0.04 1.21 0.71 1xd1A1 ILE 266 HG23 -0.20 -0.00 -0.04 -0.04 0.93 0.65 1xd1A1 ILE 266 HD13 -0.39 -0.01 -0.08 -0.04 0.88 0.35 1xd1A1 ARG 267 H -0.34 0.38 -0.31 -0.55 8.46 7.63 1xd1A1 ARG 267 HA -0.23 0.05 0.54 -0.75 4.34 3.94 1xd1A1 ARG 267 HB2 -1.08 0.03 0.09 -0.04 1.90 0.90 1xd1A1 ARG 267 HB3 -1.10 -0.09 0.06 -0.04 1.80 0.63 1xd1A1 ARG 267 HG2 -0.39 -0.09 0.02 -0.04 1.67 1.16 1xd1A1 ARG 267 HG3 -0.47 0.09 0.03 -0.04 1.67 1.28 1xd1A1 ARG 267 HD2 -1.58 -0.05 -0.05 -0.04 3.22 1.50 1xd1A1 ARG 267 HD3 -1.48 -0.09 -0.01 -0.04 3.22 1.60 1xd1A1 LYS 268 H -0.16 0.18 -0.75 -0.55 8.42 7.13 1xd1A1 LYS 268 HA -0.01 0.15 0.22 -0.75 4.32 3.92 1xd1A1 LYS 268 HB2 0.03 0.12 -0.09 -0.04 1.87 1.89 1xd1A1 LYS 268 HB3 0.02 -0.09 0.18 -0.04 1.79 1.86 1xd1A1 LYS 268 HG2 -0.10 0.01 0.03 -0.04 1.46 1.36 1xd1A1 LYS 268 HG3 -0.10 0.11 -0.29 -0.04 1.46 1.14 1xd1A1 LYS 268 HD2 -0.05 -0.10 0.03 -0.04 1.69 1.53 1xd1A1 LYS 268 HD3 -0.12 -0.05 0.06 -0.04 1.68 1.53 1xd1A1 LYS 268 HE2 -0.08 0.09 -0.00 -0.04 2.99 2.95 1xd1A1 LYS 268 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1xd1A1 TRP 269 H 0.12 0.47 -0.07 -0.55 7.97 7.95 1xd1A1 TRP 269 HA -0.00 0.06 0.55 -0.75 4.62 4.48 1xd1A1 TRP 269 HB2 0.01 -0.00 0.09 -0.04 3.23 3.28 1xd1A1 TRP 269 HB3 0.01 -0.06 -0.01 -0.04 3.23 3.13 1xd1A1 TRP 269 HD1 -0.01 0.16 -0.33 -0.04 7.22 6.99 1xd1A1 TRP 269 HE1 -0.02 0.01 -0.02 -0.04 10.20 10.13 1xd1A1 TRP 269 HE3 0.01 -0.04 -0.05 -0.04 7.59 7.47 1xd1A1 TRP 269 HZ2 -0.02 -0.02 -0.02 -0.04 7.44 7.35 1xd1A1 TRP 269 HZ3 0.01 -0.18 -0.33 -0.04 7.13 6.60 1xd1A1 TRP 269 HH2 -0.01 0.11 -0.11 -0.04 7.19 7.13 1xd1A1 ASN 270 H 0.10 0.11 0.15 -0.55 8.53 8.35 1xd1A1 ASN 270 HA 0.05 0.00 0.38 -0.75 4.76 4.45 1xd1A1 ASN 270 HB2 0.05 0.02 0.13 -0.04 2.88 3.03 1xd1A1 ASN 270 HB3 0.02 -0.01 0.10 -0.04 2.79 2.86 1xd1A1 ASN 270 HD21 0.12 -0.02 -0.05 -0.04 7.03 7.04 1xd1A1 ASN 270 HD22 0.09 0.01 0.18 -0.04 7.74 7.98 1xd1A1 GLY 271 H 0.08 0.15 -0.14 -0.55 8.43 7.98 1xd1A1 GLY 271 HA2 0.07 -0.03 0.31 -0.51 4.01 3.85 1xd1A1 GLY 271 HA3 0.10 0.07 0.45 -0.51 4.01 4.12 1xd1A1 GLU 272 H 0.13 0.49 -0.57 -0.55 8.60 8.10 1xd1A1 GLU 272 HA 0.21 -0.04 0.32 -0.75 4.29 4.02 1xd1A1 GLU 272 HB2 0.08 0.08 -0.10 -0.04 2.09 2.11 1xd1A1 GLU 272 HB3 0.10 -0.11 -0.05 -0.04 1.99 1.88 1xd1A1 GLU 272 HG2 0.16 0.19 -0.03 -0.04 2.34 2.62 1xd1A1 GLU 272 HG3 0.16 -0.11 -0.19 -0.04 2.34 2.16 1xd1A1 LYS 273 H -0.14 0.19 0.20 -0.55 8.42 8.12 1xd1A1 LYS 273 HA -0.17 0.20 0.58 -0.75 4.32 4.17 1xd1A1 LYS 273 HB2 -0.24 0.01 -0.03 -0.04 1.87 1.56 1xd1A1 LYS 273 HB3 -0.21 0.19 -0.10 -0.04 1.79 1.63 1xd1A1 LYS 273 HG2 -1.29 0.02 0.01 -0.04 1.46 0.16 1xd1A1 LYS 273 HG3 -0.86 -0.22 -0.09 -0.04 1.46 0.25 1xd1A1 LYS 273 HD2 -0.40 -0.02 -0.00 -0.04 1.69 1.23 1xd1A1 LYS 273 HD3 -0.21 0.04 0.04 -0.04 1.68 1.51 1xd1A1 LYS 273 HE2 -0.13 0.02 -0.08 -0.04 2.99 2.76 1xd1A1 LYS 273 HE3 -0.13 0.18 -0.01 -0.04 2.99 2.99 1xd1A1 MET 274 H -0.20 0.21 0.12 -0.55 8.47 8.05 1xd1A1 MET 274 HA -0.24 0.09 0.34 -0.75 4.52 3.96 1xd1A1 MET 274 HB2 -0.21 -0.08 0.07 -0.04 2.15 1.89 1xd1A1 MET 274 HB3 -0.21 0.01 -0.10 -0.04 2.03 1.69 1xd1A1 MET 274 HG2 -0.48 0.00 -0.06 -0.04 2.63 2.05 1xd1A1 MET 274 HG3 -0.30 0.08 -0.00 -0.04 2.56 2.30 1xd1A1 MET 274 HE3 -0.99 0.00 -0.09 -0.04 2.10 0.98 1xd1A1 SER 275 H -0.12 0.44 -0.23 -0.55 8.46 8.00 1xd1A1 SER 275 HA 0.33 0.04 0.28 -0.75 4.49 4.37 1xd1A1 SER 275 HB2 0.15 -0.03 -0.02 -0.04 3.95 4.01 1xd1A1 SER 275 HB3 -0.00 -0.15 -0.11 -0.04 3.93 3.62 1xd1A1 TYR 276 H 0.01 0.44 -0.45 -0.55 8.29 7.74 1xd1A1 TYR 276 HA 0.13 0.07 0.44 -0.75 4.56 4.44 1xd1A1 TYR 276 HB2 0.27 0.13 0.05 -0.04 3.06 3.47 1xd1A1 TYR 276 HB3 0.27 -0.03 0.07 -0.04 2.98 3.25 1xd1A1 TYR 276 HD2 0.08 -0.03 -0.08 -0.04 7.15 7.08 1xd1A1 TYR 276 HE2 0.02 0.04 -0.07 -0.04 6.85 6.80 1xd1A1 LEU 277 H 0.18 0.62 -0.39 -0.55 8.37 8.23 1xd1A1 LEU 277 HA 0.02 0.07 0.45 -0.75 4.35 4.13 1xd1A1 LEU 277 HB2 0.02 0.15 0.04 -0.04 1.64 1.81 1xd1A1 LEU 277 HB3 -0.37 -0.03 0.10 -0.04 1.64 1.30 1xd1A1 LEU 277 HG -0.36 -0.01 -0.01 -0.04 1.64 1.22 1xd1A1 LEU 277 HD13 -1.41 -0.00 -0.04 -0.04 0.93 -0.56 1xd1A1 LEU 277 HD23 -1.34 -0.01 -0.10 -0.04 0.89 -0.60 1xd1A1 LYS 278 H -0.18 0.27 -0.53 -0.55 8.42 7.42 1xd1A1 LYS 278 HA -1.83 0.07 0.33 -0.75 4.32 2.14 1xd1A1 LYS 278 HB2 -0.86 0.07 0.06 -0.04 1.87 1.10 1xd1A1 LYS 278 HB3 -0.35 -0.02 -0.02 -0.04 1.79 1.36 1xd1A1 LYS 278 HG2 -0.51 0.02 -0.08 -0.04 1.46 0.84 1xd1A1 LYS 278 HG3 -1.93 -0.02 0.01 -0.04 1.46 -0.52 1xd1A1 LYS 278 HD2 -0.17 -0.01 -0.07 -0.04 1.69 1.40 1xd1A1 LYS 278 HD3 -0.16 -0.02 -0.04 -0.04 1.68 1.43 1xd1A1 LYS 278 HE2 0.08 -0.02 -0.03 -0.04 2.99 2.97 1xd1A1 LYS 278 HE3 0.08 -0.02 -0.06 -0.04 2.99 2.96 1xd1A1 ASN 279 H 0.03 0.21 -0.34 -0.55 8.53 7.88 1xd1A1 ASN 279 HA -0.09 0.24 0.79 -0.75 4.76 4.95 1xd1A1 ASN 279 HB2 -0.01 -0.05 0.09 -0.04 2.88 2.87 1xd1A1 ASN 279 HB3 -0.04 -0.01 -0.06 -0.04 2.79 2.64 1xd1A1 ASN 279 HD21 -0.18 0.05 -0.06 -0.04 7.03 6.80 1xd1A1 ASN 279 HD22 -0.07 -0.03 -0.00 -0.04 7.74 7.60 1xd1A1 TRP 280 H -0.02 0.49 -0.54 -0.55 7.97 7.36 1xd1A1 TRP 280 HA -1.11 -0.04 0.36 -0.75 4.62 3.08 1xd1A1 TRP 280 HB2 -0.60 -0.00 0.12 -0.04 3.23 2.70 1xd1A1 TRP 280 HB3 -0.53 0.09 0.08 -0.04 3.23 2.83 1xd1A1 TRP 280 HD1 -1.45 0.02 -0.15 -0.04 7.22 5.60 1xd1A1 TRP 280 HE1 -0.38 0.05 -0.11 -0.04 10.20 9.72 1xd1A1 TRP 280 HE3 -2.81 0.02 -0.05 -0.04 7.59 4.70 1xd1A1 TRP 280 HZ2 -1.78 -0.00 -0.04 -0.04 7.44 5.58 1xd1A1 TRP 280 HZ3 -1.29 -0.01 -0.12 -0.04 7.13 5.67 1xd1A1 TRP 280 HH2 -0.45 -0.01 0.02 -0.04 7.19 6.71 1xd1A1 GLY 281 H -1.23 0.19 0.17 -0.55 8.43 7.01 1xd1A1 GLY 281 HA2 -0.97 0.07 0.25 -0.51 4.01 2.84 1xd1A1 GLY 281 HA3 -0.25 0.21 0.81 -0.51 4.01 4.26 1xd1A1 GLU 282 H -0.01 0.23 0.11 -0.55 8.60 8.38 1xd1A1 GLU 282 HA -0.02 0.17 0.38 -0.75 4.29 4.06 1xd1A1 GLU 282 HB2 0.01 0.00 0.07 -0.04 2.09 2.13 1xd1A1 GLU 282 HB3 0.01 0.05 0.00 -0.04 1.99 2.02 1xd1A1 GLU 282 HG2 0.07 -0.00 -0.02 -0.04 2.34 2.34 1xd1A1 GLU 282 HG3 0.18 0.22 -0.18 -0.04 2.34 2.52 1xd1A1 GLY 283 H -0.10 0.13 -0.37 -0.55 8.43 7.55 1xd1A1 GLY 283 HA2 -0.08 0.03 0.32 -0.51 4.01 3.77 1xd1A1 GLY 283 HA3 -0.03 0.19 0.24 -0.51 4.01 3.90 1xd1A1 TRP 284 H -0.28 0.41 -0.56 -0.55 7.97 7.00 1xd1A1 TRP 284 HA -0.39 0.17 0.69 -0.75 4.62 4.33 1xd1A1 TRP 284 HB2 -1.78 0.03 0.10 -0.04 3.23 1.54 1xd1A1 TRP 284 HB3 -1.11 -0.03 0.11 -0.04 3.23 2.15 1xd1A1 TRP 284 HD1 -0.34 0.18 -0.28 -0.04 7.22 6.74 1xd1A1 TRP 284 HE1 -0.04 0.02 -0.32 -0.04 10.20 9.82 1xd1A1 TRP 284 HE3 -0.07 -0.03 -0.02 -0.04 7.59 7.44 1xd1A1 TRP 284 HZ2 0.10 0.14 -0.35 -0.04 7.44 7.28 1xd1A1 TRP 284 HZ3 0.15 -0.01 -0.06 -0.04 7.13 7.17 1xd1A1 TRP 284 HH2 0.10 -0.03 -0.11 -0.04 7.19 7.11 1xd1A1 GLY 285 H -0.20 0.77 -0.24 -0.55 8.43 8.21 1xd1A1 GLY 285 HA2 -0.05 0.03 0.30 -0.51 4.01 3.78 1xd1A1 GLY 285 HA3 -0.06 0.05 0.56 -0.51 4.01 4.05 1xd1A1 PHE 286 H -0.23 0.12 -0.07 -0.55 8.34 7.60 1xd1A1 PHE 286 HA -0.02 0.04 0.53 -0.75 4.62 4.43 1xd1A1 PHE 286 HB2 -0.32 -0.01 -0.26 -0.04 3.15 2.52 1xd1A1 PHE 286 HB3 -0.06 -0.05 -0.02 -0.04 3.06 2.90 1xd1A1 PHE 286 HD2 -0.75 0.01 -0.25 -0.04 7.28 6.25 1xd1A1 PHE 286 HE2 -1.57 0.03 -0.11 -0.04 7.38 5.69 1xd1A1 PHE 286 HZ -0.71 0.03 -0.08 -0.04 7.32 6.52 1xd1A1 VAL 287 H 0.25 0.00 0.07 -0.55 8.24 8.01 1xd1A1 VAL 287 HA 0.25 0.10 0.37 -0.75 4.13 4.10 1xd1A1 VAL 287 HB 0.31 0.09 0.04 -0.04 2.12 2.52 1xd1A1 VAL 287 HG13 0.31 -0.03 0.01 -0.04 0.97 1.22 1xd1A1 VAL 287 HG23 0.15 0.04 -0.22 -0.04 0.95 0.88 1xd1A1 PRO 288 HA 0.04 0.01 0.44 -0.51 4.44 4.43 1xd1A1 PRO 288 HB2 -0.25 0.01 0.01 -0.04 2.28 2.01 1xd1A1 PRO 288 HB3 -0.08 0.04 0.08 -0.04 2.02 2.02 1xd1A1 PRO 288 HG2 -0.05 0.08 0.06 -0.04 2.03 2.08 1xd1A1 PRO 288 HG3 0.04 0.06 0.08 -0.04 2.03 2.17 1xd1A1 PRO 288 HD2 -0.17 0.11 0.15 -0.04 3.68 3.73 1xd1A1 PRO 288 HD3 0.24 0.12 0.18 -0.04 3.65 4.14 1xd1A1 SER 289 H -0.03 0.13 0.19 -0.55 8.46 8.20 1xd1A1 SER 289 HA -0.77 0.06 0.42 -0.75 4.49 3.45 1xd1A1 SER 289 HB2 -0.16 -0.01 0.20 -0.04 3.95 3.94 1xd1A1 SER 289 HB3 -0.13 0.02 0.17 -0.04 3.93 3.95 1xd1A1 ASP 290 H -0.16 0.05 -0.18 -0.55 8.40 7.57 1xd1A1 ASP 290 HA -0.12 0.18 0.43 -0.75 4.63 4.37 1xd1A1 ASP 290 HB2 -0.13 0.10 0.14 -0.04 2.71 2.77 1xd1A1 ASP 290 HB3 -0.11 -0.02 0.08 -0.04 2.70 2.61 1xd1A1 ARG 291 H -0.21 0.41 -0.66 -0.55 8.46 7.44 1xd1A1 ARG 291 HA -0.10 0.25 0.83 -0.75 4.34 4.57 1xd1A1 ARG 291 HB2 -0.58 0.01 -0.00 -0.04 1.90 1.29 1xd1A1 ARG 291 HB3 -0.47 -0.05 0.17 -0.04 1.80 1.41 1xd1A1 ARG 291 HG2 -0.49 -0.10 -0.36 -0.04 1.67 0.67 1xd1A1 ARG 291 HG3 -1.13 -0.09 -0.03 -0.04 1.67 0.39 1xd1A1 ARG 291 HD2 -0.18 0.08 0.02 -0.04 3.22 3.10 1xd1A1 ARG 291 HD3 -0.28 0.16 0.02 -0.04 3.22 3.07 1xd1A1 ALA 292 H -0.15 0.49 0.05 -0.55 8.40 8.25 1xd1A1 ALA 292 HA 0.01 0.27 1.12 -0.75 4.34 4.98 1xd1A1 ALA 292 HB3 -0.16 -0.01 -0.02 -0.04 1.41 1.17 1xd1A1 LEU 293 H 0.03 0.48 0.32 -0.55 8.37 8.66 1xd1A1 LEU 293 HA 0.07 0.32 0.83 -0.75 4.35 4.81 1xd1A1 LEU 293 HB2 0.00 0.05 -0.15 -0.04 1.64 1.50 1xd1A1 LEU 293 HB3 0.08 -0.16 -0.02 -0.04 1.64 1.50 1xd1A1 LEU 293 HG -0.47 -0.07 -0.19 -0.04 1.64 0.87 1xd1A1 LEU 293 HD13 0.05 -0.01 -0.31 -0.04 0.93 0.61 1xd1A1 LEU 293 HD23 -0.08 0.07 -0.15 -0.04 0.89 0.70 1xd1A1 VAL 294 H -0.09 0.83 0.20 -0.55 8.24 8.63 1xd1A1 VAL 294 HA -0.38 0.08 1.07 -0.75 4.13 4.14 1xd1A1 VAL 294 HB -1.28 -0.06 -0.00 -0.04 2.12 0.73 1xd1A1 VAL 294 HG13 -0.23 -0.02 -0.21 -0.04 0.97 0.47 1xd1A1 VAL 294 HG23 -0.31 0.07 -0.29 -0.04 0.95 0.38 1xd1A1 PHE 295 H -0.73 0.27 0.19 -0.55 8.34 7.51 1xd1A1 PHE 295 HA -0.12 0.22 0.53 -0.75 4.62 4.49 1xd1A1 PHE 295 HB2 -0.05 -0.01 0.02 -0.04 3.15 3.07 1xd1A1 PHE 295 HB3 -0.11 0.19 -0.01 -0.04 3.06 3.09 1xd1A1 PHE 295 HD2 -0.14 0.05 -0.70 -0.04 7.28 6.45 1xd1A1 PHE 295 HE2 -0.35 -0.04 -0.19 -0.04 7.38 6.76 1xd1A1 PHE 295 HZ -1.83 -0.08 -0.20 -0.04 7.32 5.17 1xd1A1 VAL 296 H 0.15 0.18 0.16 -0.55 8.24 8.18 1xd1A1 VAL 296 HA 0.09 0.11 0.64 -0.75 4.13 4.23 1xd1A1 VAL 296 HB 0.13 -0.06 0.13 -0.04 2.12 2.27 1xd1A1 VAL 296 HG13 0.14 0.04 -0.11 -0.04 0.97 1.00 1xd1A1 VAL 296 HG23 -0.03 0.02 -0.16 -0.04 0.95 0.74 1xd1A1 ASP 297 H 0.28 0.17 0.14 -0.55 8.40 8.44 1xd1A1 ASP 297 HA 0.24 0.14 0.60 -0.75 4.63 4.86 1xd1A1 ASP 297 HB2 0.14 -0.06 -0.05 -0.04 2.71 2.69 1xd1A1 ASP 297 HB3 0.20 0.37 -0.13 -0.04 2.70 3.10 1xd1A1 ASN 298 H 0.11 0.12 0.07 -0.55 8.53 8.28 1xd1A1 ASN 298 HA -0.07 0.26 0.67 -0.75 4.76 4.87 1xd1A1 ASN 298 HB2 -0.30 0.08 0.07 -0.04 2.88 2.69 1xd1A1 ASN 298 HB3 -0.43 0.11 -0.23 -0.04 2.79 2.20 1xd1A1 ASN 298 HD21 0.06 -0.02 -0.01 -0.04 7.03 7.02 1xd1A1 ASN 298 HD22 -0.09 0.15 -0.05 -0.04 7.74 7.71 1xd1A1 HIS 299 H 0.01 0.23 0.07 -0.55 8.41 8.18 1xd1A1 HIS 299 HA -0.58 0.11 0.30 -0.75 4.63 3.70 1xd1A1 HIS 299 HB2 -1.63 0.11 0.02 -0.04 3.26 1.73 1xd1A1 HIS 299 HB3 -1.06 0.02 0.08 -0.04 3.20 2.20 1xd1A1 HIS 299 HD2 -0.39 0.08 -0.20 -0.04 6.97 6.41 1xd1A1 HIS 299 HE1 -0.01 0.03 -0.05 -0.04 7.75 7.68 1xd1A1 ASP 300 H -0.79 -0.00 -0.33 -0.55 8.40 6.73 1xd1A1 ASP 300 HA -0.35 0.30 0.51 -0.75 4.63 4.34 1xd1A1 ASP 300 HB2 -0.24 -0.06 0.11 -0.04 2.71 2.48 1xd1A1 ASP 300 HB3 -0.02 -0.19 0.02 -0.04 2.70 2.47 1xd1A1 ASN 301 H 0.00 0.10 -0.03 -0.55 8.53 8.06 1xd1A1 ASN 301 HA 0.10 -0.07 0.38 -0.75 4.76 4.42 1xd1A1 ASN 301 HB2 0.14 0.13 -0.04 -0.04 2.88 3.06 1xd1A1 ASN 301 HB3 0.16 -0.14 -0.04 -0.04 2.79 2.73 1xd1A1 ASN 301 HD21 0.36 -0.00 -0.03 -0.04 7.03 7.32 1xd1A1 ASN 301 HD22 0.39 0.21 0.13 -0.04 7.74 8.43 1xd1A1 GLN 302 H -0.02 0.35 -0.54 -0.55 8.47 7.70 1xd1A1 GLN 302 HA 0.14 0.14 0.48 -0.75 4.36 4.36 1xd1A1 GLN 302 HB2 0.18 -0.10 0.02 -0.04 2.15 2.21 1xd1A1 GLN 302 HB3 0.06 -0.03 -0.07 -0.04 2.02 1.95 1xd1A1 GLN 302 HG2 -0.15 0.12 -0.09 -0.04 2.40 2.23 1xd1A1 GLN 302 HG3 0.06 0.09 -0.40 -0.04 2.39 2.10 1xd1A1 GLN 302 HE21 0.16 -0.08 -0.12 -0.04 6.97 6.88 1xd1A1 GLN 302 HE22 0.13 -0.03 -0.11 -0.04 7.69 7.64 1xd1A1 ARG 303 H 0.06 0.23 -0.51 -0.55 8.46 7.69 1xd1A1 ARG 303 HA 0.34 0.14 0.71 -0.75 4.34 4.77 1xd1A1 ARG 303 HB2 0.00 -0.01 0.19 -0.04 1.90 2.04 1xd1A1 ARG 303 HB3 -0.39 0.00 -0.04 -0.04 1.80 1.33 1xd1A1 ARG 303 HG2 -0.33 0.04 0.02 -0.04 1.67 1.36 1xd1A1 ARG 303 HG3 0.07 0.07 0.12 -0.04 1.67 1.89 1xd1A1 ARG 303 HD2 -1.06 -0.08 0.05 -0.04 3.22 2.10 1xd1A1 ARG 303 HD3 0.13 0.15 0.12 -0.04 3.22 3.58 1xd1A1 GLY 304 H 0.16 0.23 -0.31 -0.55 8.43 7.97 1xd1A1 GLY 304 HA2 0.09 0.04 0.19 -0.51 4.01 3.82 1xd1A1 GLY 304 HA3 0.07 0.01 0.28 -0.51 4.01 3.86 1xd1A1 HIS 305 H 0.14 -0.04 -0.28 -0.55 8.41 7.68 1xd1A1 HIS 305 HA 0.07 0.24 0.95 -0.75 4.63 5.14 1xd1A1 HIS 305 HB2 0.06 0.30 0.06 -0.04 3.26 3.64 1xd1A1 HIS 305 HB3 0.10 -0.13 -0.06 -0.04 3.20 3.06 1xd1A1 HIS 305 HD2 0.23 0.16 0.00 -0.04 6.97 7.31 1xd1A1 HIS 305 HE1 0.05 -0.05 -0.04 -0.04 7.75 7.67 1xd1A1 GLY 306 H 0.12 -0.12 -0.57 -0.55 8.43 7.31 1xd1A1 GLY 306 HA2 -0.00 0.12 0.23 -0.51 4.01 3.85 1xd1A1 GLY 306 HA3 0.05 -0.17 0.33 -0.51 4.01 3.71 1xd1A1 ALA 307 H 0.08 0.07 0.13 -0.55 8.40 8.13 1xd1A1 ALA 307 HA 0.02 0.26 0.94 -0.75 4.34 4.80 1xd1A1 ALA 307 HB3 -0.07 0.01 -0.01 -0.04 1.41 1.30 1xd1A1 GLY 308 H 0.08 0.22 0.06 -0.55 8.43 8.24 1xd1A1 GLY 308 HA2 0.10 0.02 0.35 -0.51 4.01 3.98 1xd1A1 GLY 308 HA3 0.12 0.22 0.76 -0.51 4.01 4.60 1xd1A1 GLY 309 H 0.09 0.11 -0.25 -0.55 8.43 7.84 1xd1A1 GLY 309 HA2 0.08 0.12 0.24 -0.51 4.01 3.95 1xd1A1 GLY 309 HA3 0.10 0.04 0.46 -0.51 4.01 4.11 1xd1A1 ALA 310 H 0.17 0.15 0.18 -0.55 8.40 8.36 1xd1A1 ALA 310 HA 0.17 0.15 0.52 -0.75 4.34 4.43 1xd1A1 ALA 310 HB3 0.26 0.01 0.10 -0.04 1.41 1.74 1xd1A1 SER 311 H 0.17 0.22 -0.26 -0.55 8.46 8.05 1xd1A1 SER 311 HA -0.58 0.16 0.54 -0.75 4.49 3.86 1xd1A1 SER 311 HB2 -0.23 -0.06 -0.10 -0.04 3.95 3.52 1xd1A1 SER 311 HB3 0.15 -0.07 0.03 -0.04 3.93 4.01 1xd1A1 ILE 312 H 0.05 0.09 -0.44 -0.55 8.25 7.40 1xd1A1 ILE 312 HA 0.02 0.05 0.28 -0.75 4.18 3.78 1xd1A1 ILE 312 HB 0.09 0.09 -0.07 -0.04 1.89 1.96 1xd1A1 ILE 312 HG12 0.09 -0.07 -0.29 -0.04 1.49 1.18 1xd1A1 ILE 312 HG13 0.12 -0.05 -0.10 -0.04 1.21 1.14 1xd1A1 ILE 312 HG23 0.11 -0.00 -0.25 -0.04 0.93 0.75 1xd1A1 ILE 312 HD13 0.10 0.03 -0.05 -0.04 0.88 0.91 1xd1A1 LEU 313 H 0.06 0.16 0.13 -0.55 8.37 8.17 1xd1A1 LEU 313 HA 0.03 0.15 0.77 -0.75 4.35 4.55 1xd1A1 LEU 313 HB2 0.13 -0.03 0.05 -0.04 1.64 1.75 1xd1A1 LEU 313 HB3 0.24 -0.05 -0.09 -0.04 1.64 1.70 1xd1A1 LEU 313 HG -0.11 0.20 -0.10 -0.04 1.64 1.60 1xd1A1 LEU 313 HD13 -0.10 0.02 -0.11 -0.04 0.93 0.70 1xd1A1 LEU 313 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 1xd1A1 THR 314 H -0.02 0.17 0.13 -0.55 8.28 8.01 1xd1A1 THR 314 HA -0.48 0.19 0.67 -0.75 4.39 4.02 1xd1A1 THR 314 HB -0.19 -0.09 0.12 -0.04 4.32 4.12 1xd1A1 THR 314 HG23 0.10 0.08 -0.28 -0.04 1.22 1.08 1xd1A1 PHE 315 H -0.37 0.18 0.07 -0.55 8.34 7.67 1xd1A1 PHE 315 HA -0.25 0.11 0.26 -0.75 4.62 3.99 1xd1A1 PHE 315 HB2 0.07 0.08 0.02 -0.04 3.15 3.28 1xd1A1 PHE 315 HB3 -0.38 -0.02 0.06 -0.04 3.06 2.67 1xd1A1 PHE 315 HD2 -0.41 -0.00 -0.13 -0.04 7.28 6.69 1xd1A1 PHE 315 HE2 -1.05 0.05 -0.05 -0.04 7.38 6.29 1xd1A1 PHE 315 HZ -1.16 0.07 0.02 -0.04 7.32 6.21 1xd1A1 TRP 316 H -0.98 0.04 -0.39 -0.55 7.97 6.10 1xd1A1 TRP 316 HA -0.23 0.08 0.38 -0.75 4.62 4.10 1xd1A1 TRP 316 HB2 -0.32 -0.01 -0.01 -0.04 3.23 2.86 1xd1A1 TRP 316 HB3 -0.23 0.05 0.02 -0.04 3.23 3.03 1xd1A1 TRP 316 HD1 -0.48 0.04 0.01 -0.04 7.22 6.75 1xd1A1 TRP 316 HE1 -1.13 0.08 0.03 -0.04 10.20 9.14 1xd1A1 TRP 316 HE3 -0.16 0.02 0.05 -0.04 7.59 7.46 1xd1A1 TRP 316 HZ2 -1.77 0.01 0.14 -0.04 7.44 5.78 1xd1A1 TRP 316 HZ3 -0.08 0.02 0.03 -0.04 7.13 7.05 1xd1A1 TRP 316 HH2 -0.31 0.08 0.11 -0.04 7.19 7.03 1xd1A1 ASP 317 H 0.02 0.33 -0.36 -0.55 8.40 7.85 1xd1A1 ASP 317 HA 0.09 0.17 0.69 -0.75 4.63 4.84 1xd1A1 ASP 317 HB2 0.08 -0.02 0.17 -0.04 2.71 2.90 1xd1A1 ASP 317 HB3 0.06 0.00 0.17 -0.04 2.70 2.88 1xd1A1 ALA 318 H 0.17 0.41 -0.50 -0.55 8.40 7.93 1xd1A1 ALA 318 HA 0.46 -0.03 0.28 -0.75 4.34 4.30 1xd1A1 ALA 318 HB3 0.08 0.04 0.09 -0.04 1.41 1.58 1xd1A1 ARG 319 H 0.10 0.13 -0.09 -0.55 8.46 8.05 1xd1A1 ARG 319 HA 0.13 0.09 0.47 -0.75 4.34 4.28 1xd1A1 ARG 319 HB2 0.06 -0.01 0.16 -0.04 1.90 2.07 1xd1A1 ARG 319 HB3 0.06 -0.05 0.12 -0.04 1.80 1.89 1xd1A1 ARG 319 HG2 0.05 -0.02 -0.06 -0.04 1.67 1.59 1xd1A1 ARG 319 HG3 0.09 0.03 0.18 -0.04 1.67 1.93 1xd1A1 ARG 319 HD2 0.04 -0.01 0.16 -0.04 3.22 3.37 1xd1A1 ARG 319 HD3 0.03 -0.11 0.05 -0.04 3.22 3.16 1xd1A1 LEU 320 H 0.08 0.18 -0.00 -0.55 8.37 8.09 1xd1A1 LEU 320 HA -0.01 0.11 0.52 -0.75 4.35 4.23 1xd1A1 LEU 320 HB2 0.02 0.02 0.07 -0.04 1.64 1.71 1xd1A1 LEU 320 HB3 -0.06 0.02 0.02 -0.04 1.64 1.58 1xd1A1 LEU 320 HG 0.00 -0.07 0.06 -0.04 1.64 1.59 1xd1A1 LEU 320 HD13 -0.07 0.02 -0.03 -0.04 0.93 0.81 1xd1A1 LEU 320 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.80 1xd1A1 TYR 321 H 0.25 0.54 -0.29 -0.55 8.29 8.24 1xd1A1 TYR 321 HA 0.02 0.01 0.32 -0.75 4.56 4.15 1xd1A1 TYR 321 HB2 0.11 0.12 -0.26 -0.04 3.06 2.99 1xd1A1 TYR 321 HB3 0.24 0.11 -0.12 -0.04 2.98 3.16 1xd1A1 TYR 321 HD2 0.10 0.04 -0.32 -0.04 7.15 6.93 1xd1A1 TYR 321 HE2 -0.10 0.04 -0.13 -0.04 6.85 6.62 1xd1A1 LYS 322 H 0.28 0.63 -0.09 -0.55 8.42 8.69 1xd1A1 LYS 322 HA 0.07 -0.01 0.34 -0.75 4.32 3.96 1xd1A1 LYS 322 HB2 0.29 0.17 0.09 -0.04 1.87 2.38 1xd1A1 LYS 322 HB3 0.37 -0.03 -0.04 -0.04 1.79 2.05 1xd1A1 LYS 322 HG2 0.61 -0.09 -0.01 -0.04 1.46 1.93 1xd1A1 LYS 322 HG3 0.57 0.17 0.08 -0.04 1.46 2.24 1xd1A1 LYS 322 HD2 0.26 -0.03 -0.02 -0.04 1.69 1.85 1xd1A1 LYS 322 HD3 0.27 -0.07 -0.02 -0.04 1.68 1.82 1xd1A1 LYS 322 HE2 0.13 -0.05 -0.24 -0.04 2.99 2.79 1xd1A1 LYS 322 HE3 0.19 0.10 -0.01 -0.04 2.99 3.24 1xd1A1 MET 323 H -0.02 0.31 -0.45 -0.55 8.47 7.75 1xd1A1 MET 323 HA -0.88 0.06 0.38 -0.75 4.52 3.33 1xd1A1 MET 323 HB2 -0.11 0.16 0.14 -0.04 2.15 2.30 1xd1A1 MET 323 HB3 -0.23 0.05 -0.01 -0.04 2.03 1.80 1xd1A1 MET 323 HG2 -0.24 -0.05 -0.06 -0.04 2.63 2.24 1xd1A1 MET 323 HG3 -0.49 -0.03 -0.09 -0.04 2.56 1.90 1xd1A1 MET 323 HE3 -0.22 -0.01 -0.05 -0.04 2.10 1.79 1xd1A1 ALA 324 H -0.17 0.46 -0.16 -0.55 8.40 7.98 1xd1A1 ALA 324 HA -0.25 0.05 0.42 -0.75 4.34 3.81 1xd1A1 ALA 324 HB3 -0.16 0.02 0.05 -0.04 1.41 1.28 1xd1A1 VAL 325 H -0.24 0.55 -0.14 -0.55 8.24 7.85 1xd1A1 VAL 325 HA -0.09 -0.01 0.37 -0.75 4.13 3.64 1xd1A1 VAL 325 HB -0.17 0.10 0.02 -0.04 2.12 2.03 1xd1A1 VAL 325 HG13 -0.07 -0.00 -0.11 -0.04 0.97 0.75 1xd1A1 VAL 325 HG23 -0.62 0.02 -0.01 -0.04 0.95 0.30 1xd1A1 GLY 326 H -0.10 0.38 -0.47 -0.55 8.43 7.70 1xd1A1 GLY 326 HA2 0.03 0.04 0.30 -0.51 4.01 3.88 1xd1A1 GLY 326 HA3 -0.01 0.07 0.21 -0.51 4.01 3.77 1xd1A1 PHE 327 H 0.02 0.52 -0.17 -0.55 8.34 8.16 1xd1A1 PHE 327 HA 0.18 0.02 0.31 -0.75 4.62 4.38 1xd1A1 PHE 327 HB2 -0.67 0.01 0.05 -0.04 3.15 2.50 1xd1A1 PHE 327 HB3 -0.36 0.05 0.09 -0.04 3.06 2.81 1xd1A1 PHE 327 HD2 -0.53 0.00 -0.19 -0.04 7.28 6.53 1xd1A1 PHE 327 HE2 -0.83 -0.03 -0.11 -0.04 7.38 6.38 1xd1A1 PHE 327 HZ -0.51 0.07 -0.04 -0.04 7.32 6.80 1xd1A1 MET 328 H 0.11 0.53 -0.25 -0.55 8.47 8.32 1xd1A1 MET 328 HA 0.27 -0.01 0.33 -0.75 4.52 4.35 1xd1A1 MET 328 HB2 0.26 -0.08 -0.01 -0.04 2.15 2.29 1xd1A1 MET 328 HB3 0.06 0.07 0.08 -0.04 2.03 2.20 1xd1A1 MET 328 HG2 0.00 0.14 -0.43 -0.04 2.63 2.30 1xd1A1 MET 328 HG3 0.05 -0.02 -0.15 -0.04 2.56 2.40 1xd1A1 MET 328 HE3 -0.03 0.01 -0.11 -0.04 2.10 1.93 1xd1A1 LEU 329 H 0.01 0.53 -0.21 -0.55 8.37 8.16 1xd1A1 LEU 329 HA 0.00 0.07 0.33 -0.75 4.35 4.00 1xd1A1 LEU 329 HB2 -0.03 0.02 0.01 -0.04 1.64 1.60 1xd1A1 LEU 329 HB3 -0.00 0.13 -0.05 -0.04 1.64 1.67 1xd1A1 LEU 329 HG -0.03 0.02 -0.04 -0.04 1.64 1.55 1xd1A1 LEU 329 HD13 -0.02 -0.04 -0.30 -0.04 0.93 0.52 1xd1A1 LEU 329 HD23 -0.08 -0.01 -0.14 -0.04 0.89 0.63 1xd1A1 ALA 330 H -0.00 0.25 -0.47 -0.55 8.40 7.63 1xd1A1 ALA 330 HA 0.20 0.07 0.46 -0.75 4.34 4.31 1xd1A1 ALA 330 HB3 -0.12 -0.04 -0.05 -0.04 1.41 1.16 1xd1A1 HIS 331 H 0.08 0.41 -0.14 -0.55 8.41 8.21 1xd1A1 HIS 331 HA 0.06 0.07 0.49 -0.75 4.63 4.49 1xd1A1 HIS 331 HB2 -0.68 0.01 0.05 -0.04 3.26 2.60 1xd1A1 HIS 331 HB3 -0.03 0.03 0.07 -0.04 3.20 3.23 1xd1A1 HIS 331 HD2 -0.62 -0.01 -0.01 -0.04 6.97 6.28 1xd1A1 HIS 331 HE1 -0.03 -0.07 0.00 -0.04 7.75 7.60 1xd1A1 PRO 332 HA 0.03 0.19 0.37 -0.51 4.44 4.52 1xd1A1 PRO 332 HB2 -0.05 -0.09 0.03 -0.04 2.28 2.14 1xd1A1 PRO 332 HB3 -0.01 0.15 0.10 -0.04 2.02 2.22 1xd1A1 PRO 332 HG2 -0.60 -0.07 0.08 -0.04 2.03 1.40 1xd1A1 PRO 332 HG3 -0.21 -0.04 0.11 -0.04 2.03 1.85 1xd1A1 PRO 332 HD2 -1.22 0.01 0.23 -0.04 3.68 2.65 1xd1A1 PRO 332 HD3 -0.05 0.28 0.18 -0.04 3.65 4.01 1xd1A1 TYR 333 H 0.77 0.02 -0.36 -0.55 8.29 8.18 1xd1A1 TYR 333 HA 0.08 -0.06 0.47 -0.75 4.56 4.29 1xd1A1 TYR 333 HB2 0.23 -0.02 0.04 -0.04 3.06 3.27 1xd1A1 TYR 333 HB3 0.30 0.04 -0.01 -0.04 2.98 3.27 1xd1A1 TYR 333 HD2 0.05 0.01 -0.15 -0.04 7.15 7.01 1xd1A1 TYR 333 HE2 -0.03 -0.01 -0.14 -0.04 6.85 6.63 1xd1A1 GLY 334 H -0.54 -0.08 0.21 -0.55 8.43 7.47 1xd1A1 GLY 334 HA2 -0.33 0.19 0.46 -0.51 4.01 3.82 1xd1A1 GLY 334 HA3 -0.35 -0.11 0.25 -0.51 4.01 3.29 1xd1A1 PHE 335 H 0.02 0.51 0.31 -0.55 8.34 8.62 1xd1A1 PHE 335 HA -0.10 0.22 0.83 -0.75 4.62 4.81 1xd1A1 PHE 335 HB2 -0.10 0.04 0.10 -0.04 3.15 3.15 1xd1A1 PHE 335 HB3 -0.07 -0.09 0.20 -0.04 3.06 3.05 1xd1A1 PHE 335 HD2 -0.14 -0.05 -0.09 -0.04 7.28 6.95 1xd1A1 PHE 335 HE2 -0.21 -0.04 -0.15 -0.04 7.38 6.94 1xd1A1 PHE 335 HZ -0.17 -0.03 -0.33 -0.04 7.32 6.74 1xd1A1 THR 336 H -0.62 0.35 0.18 -0.55 8.28 7.64 1xd1A1 THR 336 HA -0.21 0.11 0.77 -0.75 4.39 4.31 1xd1A1 THR 336 HB -0.17 -0.09 -0.17 -0.04 4.32 3.86 1xd1A1 THR 336 HG23 -0.12 0.03 -0.24 -0.04 1.22 0.85 1xd1A1 ARG 337 H -0.07 0.59 0.35 -0.55 8.46 8.78 1xd1A1 ARG 337 HA -0.10 0.27 1.06 -0.75 4.34 4.81 1xd1A1 ARG 337 HB2 -0.08 0.01 -0.11 -0.04 1.90 1.68 1xd1A1 ARG 337 HB3 0.00 -0.05 0.04 -0.04 1.80 1.75 1xd1A1 ARG 337 HG2 -0.01 -0.03 -0.36 -0.04 1.67 1.22 1xd1A1 ARG 337 HG3 -0.02 0.05 -0.22 -0.04 1.67 1.45 1xd1A1 ARG 337 HD2 -0.07 -0.08 -0.19 -0.04 3.22 2.85 1xd1A1 ARG 337 HD3 -0.09 0.04 -0.20 -0.04 3.22 2.93 1xd1A1 VAL 338 H 0.01 0.79 0.40 -0.55 8.24 8.89 1xd1A1 VAL 338 HA 0.03 0.05 0.80 -0.75 4.13 4.26 1xd1A1 VAL 338 HB 0.12 0.03 0.06 -0.04 2.12 2.30 1xd1A1 VAL 338 HG13 0.10 -0.02 -0.19 -0.04 0.97 0.82 1xd1A1 VAL 338 HG23 0.02 0.03 -0.14 -0.04 0.95 0.82 1xd1A1 MET 339 H 0.08 0.14 0.17 -0.55 8.47 8.32 1xd1A1 MET 339 HA 0.05 0.12 0.83 -0.75 4.52 4.77 1xd1A1 MET 339 HB2 0.09 0.15 0.02 -0.04 2.15 2.37 1xd1A1 MET 339 HB3 0.15 -0.04 0.06 -0.04 2.03 2.15 1xd1A1 MET 339 HG2 0.05 -0.04 -0.24 -0.04 2.63 2.36 1xd1A1 MET 339 HG3 0.02 -0.04 -0.35 -0.04 2.56 2.15 1xd1A1 MET 339 HE3 -0.25 0.03 -0.16 -0.04 2.10 1.68 1xd1A1 SER 340 H -0.05 0.49 0.26 -0.55 8.46 8.61 1xd1A1 SER 340 HA -0.01 -0.09 0.82 -0.75 4.49 4.45 1xd1A1 SER 340 HB2 -0.21 0.04 -0.19 -0.04 3.95 3.55 1xd1A1 SER 340 HB3 -0.24 0.09 0.19 -0.04 3.93 3.93 1xd1A1 SER 341 H -0.05 0.01 0.11 -0.55 8.46 7.99 1xd1A1 SER 341 HA 0.22 0.33 1.04 -0.75 4.49 5.33 1xd1A1 SER 341 HB2 -0.25 0.15 0.01 -0.04 3.95 3.81 1xd1A1 SER 341 HB3 0.03 0.08 0.08 -0.04 3.93 4.08 1xd1A1 TYR 342 H -0.19 0.28 0.22 -0.55 8.29 8.05 1xd1A1 TYR 342 HA -0.11 0.04 1.06 -0.75 4.56 4.79 1xd1A1 TYR 342 HB2 -0.48 0.17 0.12 -0.04 3.06 2.83 1xd1A1 TYR 342 HB3 -0.33 -0.01 -0.00 -0.04 2.98 2.59 1xd1A1 TYR 342 HD2 0.09 0.14 -0.30 -0.04 7.15 7.03 1xd1A1 TYR 342 HE2 -0.25 0.03 -0.21 -0.04 6.85 6.37 1xd1A1 ARG 343 H -0.03 0.70 0.32 -0.55 8.46 8.89 1xd1A1 ARG 343 HA 0.02 0.04 0.72 -0.75 4.34 4.36 1xd1A1 ARG 343 HB2 0.01 0.00 0.05 -0.04 1.90 1.93 1xd1A1 ARG 343 HB3 0.04 0.00 0.03 -0.04 1.80 1.83 1xd1A1 ARG 343 HG2 -0.35 -0.04 -0.07 -0.04 1.67 1.17 1xd1A1 ARG 343 HG3 -0.19 0.06 -0.08 -0.04 1.67 1.42 1xd1A1 ARG 343 HD2 -0.02 -0.02 -0.04 -0.04 3.22 3.09 1xd1A1 ARG 343 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.13 1xd1A1 TRP 344 H 0.18 0.21 0.22 -0.55 7.97 8.03 1xd1A1 TRP 344 HA 0.12 0.22 0.67 -0.75 4.62 4.87 1xd1A1 TRP 344 HB2 0.06 0.05 0.01 -0.04 3.23 3.32 1xd1A1 TRP 344 HB3 0.28 0.10 -0.25 -0.04 3.23 3.33 1xd1A1 TRP 344 HD1 -0.03 0.08 -0.44 -0.04 7.22 6.78 1xd1A1 TRP 344 HE1 -0.05 -0.15 -0.22 -0.04 10.20 9.74 1xd1A1 TRP 344 HE3 0.13 0.16 -0.06 -0.04 7.59 7.78 1xd1A1 TRP 344 HZ2 0.16 -0.02 0.01 -0.04 7.44 7.55 1xd1A1 TRP 344 HZ3 0.29 -0.06 0.01 -0.04 7.13 7.32 1xd1A1 TRP 344 HH2 0.36 0.12 -0.07 -0.04 7.19 7.55 1xd1A1 PRO 345 HA -0.01 0.08 0.52 -0.51 4.44 4.52 1xd1A1 PRO 345 HB2 0.04 0.03 0.10 -0.04 2.28 2.40 1xd1A1 PRO 345 HB3 0.05 0.02 0.08 -0.04 2.02 2.13 1xd1A1 PRO 345 HG2 0.08 -0.01 0.11 -0.04 2.03 2.17 1xd1A1 PRO 345 HG3 0.06 0.04 0.08 -0.04 2.03 2.16 1xd1A1 PRO 345 HD2 0.21 0.14 0.15 -0.04 3.68 4.14 1xd1A1 PRO 345 HD3 0.12 0.14 0.12 -0.04 3.65 3.99 1xd1A1 ARG 346 H -0.45 0.36 0.26 -0.55 8.46 8.08 1xd1A1 ARG 346 HA -0.05 -0.05 0.26 -0.75 4.34 3.76 1xd1A1 ARG 346 HB2 -0.79 0.02 0.15 -0.04 1.90 1.24 1xd1A1 ARG 346 HB3 -0.51 -0.07 -0.07 -0.04 1.80 1.11 1xd1A1 ARG 346 HG2 -0.03 -0.01 -0.04 -0.04 1.67 1.55 1xd1A1 ARG 346 HG3 -1.49 0.08 0.06 -0.04 1.67 0.28 1xd1A1 ARG 346 HD2 -0.36 -0.04 -0.04 -0.04 3.22 2.73 1xd1A1 ARG 346 HD3 -0.59 0.06 0.00 -0.04 3.22 2.65 1xd1A1 GLN 347 H -0.14 -0.04 0.06 -0.55 8.47 7.80 1xd1A1 GLN 347 HA -0.03 0.22 0.82 -0.75 4.36 4.61 1xd1A1 GLN 347 HB2 0.02 0.18 -0.10 -0.04 2.15 2.20 1xd1A1 GLN 347 HB3 0.03 -0.15 0.18 -0.04 2.02 2.05 1xd1A1 GLN 347 HG2 0.04 -0.04 -0.13 -0.04 2.40 2.22 1xd1A1 GLN 347 HG3 0.03 0.05 -0.02 -0.04 2.39 2.41 1xd1A1 GLN 347 HE21 0.06 0.00 -0.02 -0.04 6.97 6.97 1xd1A1 GLN 347 HE22 0.05 -0.00 -0.04 -0.04 7.69 7.66 1xd1A1 PHE 348 H 0.10 0.21 -0.09 -0.55 8.34 8.02 1xd1A1 PHE 348 HA 0.01 0.16 0.21 -0.75 4.62 4.25 1xd1A1 PHE 348 HB2 -0.06 0.04 0.06 -0.04 3.15 3.16 1xd1A1 PHE 348 HB3 -0.02 -0.06 -0.15 -0.04 3.06 2.78 1xd1A1 PHE 348 HD2 -0.09 -0.02 -0.44 -0.04 7.28 6.69 1xd1A1 PHE 348 HE2 -0.17 0.07 -0.10 -0.04 7.38 7.14 1xd1A1 PHE 348 HZ -0.06 0.05 -0.08 -0.04 7.32 7.19 1xd1A1 GLN 349 H 0.11 0.88 0.37 -0.55 8.47 9.28 1xd1A1 GLN 349 HA 0.08 0.13 0.92 -0.75 4.36 4.73 1xd1A1 GLN 349 HB2 0.07 0.06 0.22 -0.04 2.15 2.45 1xd1A1 GLN 349 HB3 0.06 0.00 0.04 -0.04 2.02 2.08 1xd1A1 GLN 349 HG2 0.06 0.02 -0.05 -0.04 2.40 2.38 1xd1A1 GLN 349 HG3 0.06 0.01 -0.33 -0.04 2.39 2.09 1xd1A1 GLN 349 HE21 0.06 0.00 0.01 -0.04 6.97 7.00 1xd1A1 GLN 349 HE22 0.05 -0.01 0.00 -0.04 7.69 7.70 1xd1A1 ASN 350 H 0.06 0.20 0.12 -0.55 8.53 8.36 1xd1A1 ASN 350 HA 0.04 0.05 0.32 -0.75 4.76 4.41 1xd1A1 ASN 350 HB2 0.05 -0.05 -0.32 -0.04 2.88 2.51 1xd1A1 ASN 350 HB3 0.05 0.13 0.28 -0.04 2.79 3.22 1xd1A1 ASN 350 HD21 0.02 0.00 0.02 -0.04 7.03 7.03 1xd1A1 ASN 350 HD22 0.03 -0.00 -0.01 -0.04 7.74 7.71 1xd1A1 GLY 351 H 0.10 0.03 -0.34 -0.55 8.43 7.68 1xd1A1 GLY 351 HA2 0.05 -0.00 0.17 -0.51 4.01 3.71 1xd1A1 GLY 351 HA3 0.05 0.14 0.42 -0.51 4.01 4.11 1xd1A1 ASN 352 H 0.20 0.24 -0.51 -0.55 8.53 7.91 1xd1A1 ASN 352 HA 0.25 0.17 0.85 -0.75 4.76 5.28 1xd1A1 ASN 352 HB2 0.08 0.07 -0.01 -0.04 2.88 2.98 1xd1A1 ASN 352 HB3 0.07 0.02 -0.05 -0.04 2.79 2.79 1xd1A1 ASN 352 HD21 0.05 -0.01 -0.06 -0.04 7.03 6.96 1xd1A1 ASN 352 HD22 0.05 -0.00 -0.03 -0.04 7.74 7.72 1xd1A1 ASP 353 H -0.12 0.24 0.03 -0.55 8.40 8.00 1xd1A1 ASP 353 HA -0.41 0.12 0.34 -0.75 4.63 3.93 1xd1A1 ASP 353 HB2 -1.21 0.04 -0.05 -0.04 2.71 1.46 1xd1A1 ASP 353 HB3 -0.17 0.12 0.09 -0.04 2.70 2.69 1xd1A1 VAL 354 H -0.01 0.60 0.35 -0.55 8.24 8.64 1xd1A1 VAL 354 HA 0.16 0.13 0.50 -0.75 4.13 4.17 1xd1A1 VAL 354 HB 0.18 -0.01 0.17 -0.04 2.12 2.41 1xd1A1 VAL 354 HG13 0.08 0.03 0.10 -0.04 0.97 1.15 1xd1A1 VAL 354 HG23 0.10 0.09 0.07 -0.04 0.95 1.17 1xd1A1 ASN 355 H 0.07 -0.04 -0.38 -0.55 8.53 7.63 1xd1A1 ASN 355 HA -0.08 0.22 0.91 -0.75 4.76 5.07 1xd1A1 ASN 355 HB2 0.12 -0.04 0.01 -0.04 2.88 2.94 1xd1A1 ASN 355 HB3 -0.02 -0.01 0.11 -0.04 2.79 2.83 1xd1A1 ASN 355 HD21 0.09 -0.06 -0.02 -0.04 7.03 7.00 1xd1A1 ASN 355 HD22 0.06 0.54 0.05 -0.04 7.74 8.35 1xd1A1 ASP 356 H 0.17 0.34 -0.31 -0.55 8.40 8.05 1xd1A1 ASP 356 HA -0.25 0.13 0.47 -0.75 4.63 4.22 1xd1A1 ASP 356 HB2 0.23 0.11 0.14 -0.04 2.71 3.15 1xd1A1 ASP 356 HB3 0.13 -0.08 0.04 -0.04 2.70 2.75 1xd1A1 TRP 357 H -0.18 0.04 -0.46 -0.55 7.97 6.82 1xd1A1 TRP 357 HA 0.45 0.12 0.61 -0.75 4.62 5.04 1xd1A1 TRP 357 HB2 0.06 -0.03 -0.02 -0.04 3.23 3.20 1xd1A1 TRP 357 HB3 0.49 0.02 -0.02 -0.04 3.23 3.68 1xd1A1 TRP 357 HD1 0.19 0.02 -0.03 -0.04 7.22 7.36 1xd1A1 TRP 357 HE1 0.12 0.18 0.15 -0.04 10.20 10.61 1xd1A1 TRP 357 HE3 -0.13 -0.04 -0.53 -0.04 7.59 6.84 1xd1A1 TRP 357 HZ2 0.10 0.01 0.00 -0.04 7.44 7.51 1xd1A1 TRP 357 HZ3 0.04 0.31 -0.19 -0.04 7.13 7.25 1xd1A1 TRP 357 HH2 0.11 -0.00 -0.01 -0.04 7.19 7.24 1xd1A1 VAL 358 H -0.99 0.14 -0.29 -0.55 8.24 6.54 1xd1A1 VAL 358 HA -0.86 -0.02 0.28 -0.75 4.13 2.77 1xd1A1 VAL 358 HB -0.20 0.02 0.05 -0.04 2.12 1.94 1xd1A1 VAL 358 HG13 -0.10 0.07 -0.07 -0.04 0.97 0.83 1xd1A1 VAL 358 HG23 -0.94 -0.03 0.06 -0.04 0.95 0.01 1xd1A1 GLY 359 H -0.04 0.14 0.13 -0.55 8.43 8.11 1xd1A1 GLY 359 HA2 0.14 -0.06 0.53 -0.51 4.01 4.11 1xd1A1 GLY 359 HA3 -0.08 0.28 0.40 -0.51 4.01 4.10 1xd1A1 PRO 360 HA -2.12 0.07 0.40 -0.51 4.44 2.29 1xd1A1 PRO 360 HB2 -0.41 0.11 0.03 -0.04 2.28 1.97 1xd1A1 PRO 360 HB3 -0.50 -0.02 0.09 -0.04 2.02 1.54 1xd1A1 PRO 360 HG2 -0.23 0.03 -0.02 -0.04 2.03 1.77 1xd1A1 PRO 360 HG3 -0.16 0.04 0.07 -0.04 2.03 1.93 1xd1A1 PRO 360 HD2 -0.17 0.14 0.16 -0.04 3.68 3.78 1xd1A1 PRO 360 HD3 -0.15 0.05 0.15 -0.04 3.65 3.65 1xd1A1 PRO 361 HA -0.33 -0.00 0.43 -0.51 4.44 4.03 1xd1A1 PRO 361 HB2 -0.67 -0.07 0.13 -0.04 2.28 1.63 1xd1A1 PRO 361 HB3 -0.44 0.06 0.16 -0.04 2.02 1.76 1xd1A1 PRO 361 HG2 -1.61 0.01 0.01 -0.04 2.03 0.39 1xd1A1 PRO 361 HG3 -0.63 0.05 0.14 -0.04 2.03 1.55 1xd1A1 PRO 361 HD2 -1.94 0.08 0.15 -0.04 3.68 1.94 1xd1A1 PRO 361 HD3 -1.47 0.09 0.18 -0.04 3.65 2.40 1xd1A1 ASN 362 H -0.12 0.20 0.22 -0.55 8.53 8.29 1xd1A1 ASN 362 HA -0.05 0.17 0.57 -0.75 4.76 4.70 1xd1A1 ASN 362 HB2 -0.01 -0.13 -0.60 -0.04 2.88 2.10 1xd1A1 ASN 362 HB3 -0.09 0.26 -0.63 -0.04 2.79 2.29 1xd1A1 ASN 362 HD21 0.08 -0.06 -0.12 -0.04 7.03 6.89 1xd1A1 ASN 362 HD22 -0.10 0.48 -0.14 -0.04 7.74 7.94 1xd1A1 ASN 363 H 0.01 0.62 0.06 -0.55 8.53 8.68 1xd1A1 ASN 363 HA 0.02 0.12 0.81 -0.75 4.76 4.95 1xd1A1 ASN 363 HB2 0.01 0.06 0.15 -0.04 2.88 3.06 1xd1A1 ASN 363 HB3 0.01 0.00 0.04 -0.04 2.79 2.80 1xd1A1 ASN 363 HD21 -0.00 -0.01 -0.06 -0.04 7.03 6.91 1xd1A1 ASN 363 HD22 0.00 0.02 -0.04 -0.04 7.74 7.68 1xd1A1 ASN 364 H 0.05 0.20 0.06 -0.55 8.53 8.30 1xd1A1 ASN 364 HA 0.10 0.05 0.30 -0.75 4.76 4.46 1xd1A1 ASN 364 HB2 0.06 0.19 -0.09 -0.04 2.88 3.00 1xd1A1 ASN 364 HB3 0.10 0.02 0.21 -0.04 2.79 3.08 1xd1A1 ASN 364 HD21 0.01 0.02 -0.05 -0.04 7.03 6.96 1xd1A1 ASN 364 HD22 0.02 0.03 -0.27 -0.04 7.74 7.48 1xd1A1 GLY 365 H 0.25 0.05 -0.44 -0.55 8.43 7.74 1xd1A1 GLY 365 HA2 0.02 0.06 0.17 -0.51 4.01 3.75 1xd1A1 GLY 365 HA3 0.07 0.15 0.51 -0.51 4.01 4.23 1xd1A1 VAL 366 H 0.05 0.49 -0.49 -0.55 8.24 7.74 1xd1A1 VAL 366 HA -0.02 0.10 0.70 -0.75 4.13 4.16 1xd1A1 VAL 366 HB 0.01 0.01 0.17 -0.04 2.12 2.27 1xd1A1 VAL 366 HG13 -0.01 0.03 -0.08 -0.04 0.97 0.87 1xd1A1 VAL 366 HG23 0.02 0.01 -0.03 -0.04 0.95 0.92 1xd1A1 ILE 367 H -0.05 0.17 0.15 -0.55 8.25 7.97 1xd1A1 ILE 367 HA -0.05 0.22 0.40 -0.75 4.18 4.00 1xd1A1 ILE 367 HB -0.05 -0.05 0.11 -0.04 1.89 1.86 1xd1A1 ILE 367 HG12 -0.09 0.06 -0.02 -0.04 1.49 1.39 1xd1A1 ILE 367 HG13 -0.09 -0.03 0.11 -0.04 1.21 1.15 1xd1A1 ILE 367 HG23 0.14 0.07 -0.08 -0.04 0.93 1.02 1xd1A1 ILE 367 HD13 -0.10 0.06 -0.08 -0.04 0.88 0.72 1xd1A1 LYS 368 H 0.01 0.67 0.17 -0.55 8.42 8.72 1xd1A1 LYS 368 HA 0.03 0.01 0.48 -0.75 4.32 4.08 1xd1A1 LYS 368 HB2 0.04 0.07 -0.02 -0.04 1.87 1.91 1xd1A1 LYS 368 HB3 0.11 0.03 -0.01 -0.04 1.79 1.87 1xd1A1 LYS 368 HG2 -0.00 -0.03 -0.08 -0.04 1.46 1.30 1xd1A1 LYS 368 HG3 -0.04 -0.05 -0.30 -0.04 1.46 1.02 1xd1A1 LYS 368 HD2 -0.14 0.06 -0.05 -0.04 1.69 1.52 1xd1A1 LYS 368 HD3 -0.03 -0.06 -0.00 -0.04 1.68 1.54 1xd1A1 LYS 368 HE2 -0.03 -0.04 -0.07 -0.04 2.99 2.82 1xd1A1 LYS 368 HE3 -0.06 0.15 -0.09 -0.04 2.99 2.95 1xd1A1 GLU 369 H 0.02 0.05 0.12 -0.55 8.60 8.24 1xd1A1 GLU 369 HA -0.16 0.06 0.47 -0.75 4.29 3.90 1xd1A1 GLU 369 HB2 -0.10 0.02 0.02 -0.04 2.09 1.99 1xd1A1 GLU 369 HB3 -0.05 0.02 0.07 -0.04 1.99 1.98 1xd1A1 GLU 369 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.27 1xd1A1 GLU 369 HG3 -0.04 0.01 -0.31 -0.04 2.34 1.95 1xd1A1 VAL 370 H -0.48 0.08 0.12 -0.55 8.24 7.41 1xd1A1 VAL 370 HA -0.60 0.16 0.63 -0.75 4.13 3.56 1xd1A1 VAL 370 HB -0.77 -0.03 0.13 -0.04 2.12 1.41 1xd1A1 VAL 370 HG13 -0.57 0.01 -0.20 -0.04 0.97 0.17 1xd1A1 VAL 370 HG23 -2.95 0.00 -0.02 -0.04 0.95 -2.05 1xd1A1 THR 371 H -0.02 0.20 0.10 -0.55 8.28 8.01 1xd1A1 THR 371 HA -0.06 0.19 0.81 -0.75 4.39 4.58 1xd1A1 THR 371 HB -0.01 0.07 -0.08 -0.04 4.32 4.26 1xd1A1 THR 371 HG23 -0.01 0.04 -0.19 -0.04 1.22 1.02 1xd1A1 ILE 372 H -0.03 0.18 0.10 -0.55 8.25 7.95 1xd1A1 ILE 372 HA -0.02 0.28 0.92 -0.75 4.18 4.61 1xd1A1 ILE 372 HB -0.01 -0.06 0.10 -0.04 1.89 1.89 1xd1A1 ILE 372 HG12 -0.04 -0.07 -0.09 -0.04 1.49 1.25 1xd1A1 ILE 372 HG13 -0.01 0.04 -0.07 -0.04 1.21 1.13 1xd1A1 ILE 372 HG23 -0.01 0.11 -0.12 -0.04 0.93 0.87 1xd1A1 ILE 372 HD13 -0.05 0.03 -0.26 -0.04 0.88 0.56 1xd1A1 ASN 373 H 0.01 0.60 0.05 -0.55 8.53 8.64 1xd1A1 ASN 373 HA 0.01 0.11 0.45 -0.75 4.76 4.57 1xd1A1 ASN 373 HB2 0.01 -0.10 -0.08 -0.04 2.88 2.67 1xd1A1 ASN 373 HB3 0.01 -0.00 0.05 -0.04 2.79 2.81 1xd1A1 ASN 373 HD21 0.03 0.06 -0.41 -0.04 7.03 6.67 1xd1A1 ASN 373 HD22 0.02 -0.07 -0.31 -0.04 7.74 7.35 1xd1A1 PRO 374 HA 0.01 0.16 0.42 -0.51 4.44 4.52 1xd1A1 PRO 374 HB2 0.01 0.05 0.02 -0.04 2.28 2.32 1xd1A1 PRO 374 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 1xd1A1 PRO 374 HG2 0.01 -0.00 0.06 -0.04 2.03 2.05 1xd1A1 PRO 374 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 1xd1A1 PRO 374 HD2 0.01 0.04 0.20 -0.04 3.68 3.89 1xd1A1 PRO 374 HD3 0.01 0.17 0.16 -0.04 3.65 3.95 1xd1A1 ASP 375 H 0.01 0.00 -0.42 -0.55 8.40 7.44 1xd1A1 ASP 375 HA 0.02 0.24 0.73 -0.75 4.63 4.87 1xd1A1 ASP 375 HB2 0.01 0.05 0.15 -0.04 2.71 2.87 1xd1A1 ASP 375 HB3 0.00 0.00 0.02 -0.04 2.70 2.68 1xd1A1 THR 376 H 0.02 0.48 -0.38 -0.55 8.28 7.85 1xd1A1 THR 376 HA 0.01 0.09 0.26 -0.75 4.39 4.00 1xd1A1 THR 376 HB 0.04 -0.02 0.12 -0.04 4.32 4.42 1xd1A1 THR 376 HG23 0.07 0.00 -0.45 -0.04 1.22 0.80 1xd1A1 THR 377 H 0.01 -0.11 -0.44 -0.55 8.28 7.20 1xd1A1 THR 377 HA 0.05 0.16 0.40 -0.75 4.39 4.25 1xd1A1 THR 377 HB 0.05 0.03 0.13 -0.04 4.32 4.49 1xd1A1 THR 377 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 1xd1A1 CYS 378 H 0.09 0.20 0.13 -0.55 8.50 8.38 1xd1A1 CYS 378 HA 0.02 0.32 1.20 -0.75 4.58 5.36 1xd1A1 CYS 378 HB2 0.16 0.15 -0.04 -0.04 2.97 3.20 1xd1A1 CYS 378 HB3 0.11 0.00 0.08 -0.04 2.97 3.12 1xd1A1 GLY 379 H 0.06 0.58 0.30 -0.55 8.43 8.83 1xd1A1 GLY 379 HA2 0.05 0.16 0.84 -0.51 4.01 4.56 1xd1A1 GLY 379 HA3 0.05 0.01 0.32 -0.51 4.01 3.88 1xd1A1 ASN 380 H 0.02 0.15 0.15 -0.55 8.53 8.32 1xd1A1 ASN 380 HA -0.03 0.03 0.34 -0.75 4.76 4.34 1xd1A1 ASN 380 HB2 0.32 0.21 -0.02 -0.04 2.88 3.35 1xd1A1 ASN 380 HB3 0.02 0.00 0.19 -0.04 2.79 2.96 1xd1A1 ASN 380 HD21 0.04 -0.10 -0.06 -0.04 7.03 6.87 1xd1A1 ASN 380 HD22 0.12 0.85 0.04 -0.04 7.74 8.71 1xd1A1 ASP 381 H -0.04 0.05 -0.33 -0.55 8.40 7.53 1xd1A1 ASP 381 HA -0.08 0.01 0.20 -0.75 4.63 4.00 1xd1A1 ASP 381 HB2 -0.37 0.36 0.22 -0.04 2.71 2.87 1xd1A1 ASP 381 HB3 -0.17 -0.05 0.26 -0.04 2.70 2.71 1xd1A1 TRP 382 H 0.06 0.36 -0.40 -0.55 7.97 7.44 1xd1A1 TRP 382 HA 0.04 0.08 0.76 -0.75 4.62 4.75 1xd1A1 TRP 382 HB2 -0.08 0.01 0.04 -0.04 3.23 3.16 1xd1A1 TRP 382 HB3 0.02 -0.07 -0.01 -0.04 3.23 3.14 1xd1A1 TRP 382 HD1 -0.19 0.35 0.12 -0.04 7.22 7.46 1xd1A1 TRP 382 HE1 -0.26 0.11 -0.36 -0.04 10.20 9.66 1xd1A1 TRP 382 HE3 0.15 -0.04 -0.13 -0.04 7.59 7.52 1xd1A1 TRP 382 HZ2 -0.30 0.26 -0.00 -0.04 7.44 7.35 1xd1A1 TRP 382 HZ3 0.13 0.17 -0.13 -0.04 7.13 7.26 1xd1A1 TRP 382 HH2 -0.26 0.13 -0.09 -0.04 7.19 6.93 1xd1A1 VAL 383 H 0.06 0.54 0.32 -0.55 8.24 8.61 1xd1A1 VAL 383 HA 0.02 0.12 0.37 -0.75 4.13 3.88 1xd1A1 VAL 383 HB -0.34 -0.15 -0.02 -0.04 2.12 1.57 1xd1A1 VAL 383 HG13 -0.13 -0.02 -0.12 -0.04 0.97 0.66 1xd1A1 VAL 383 HG23 -1.06 0.00 -0.27 -0.04 0.95 -0.41 1xd1A1 CYS 384 H 0.26 0.22 -0.07 -0.55 8.50 8.36 1xd1A1 CYS 384 HA 0.31 -0.02 0.29 -0.75 4.58 4.40 1xd1A1 CYS 384 HB2 0.13 0.14 -0.26 -0.04 2.97 2.94 1xd1A1 CYS 384 HB3 -0.13 0.01 0.10 -0.04 2.97 2.91 1xd1A1 GLU 385 H -0.20 -0.02 -0.05 -0.55 8.60 7.79 1xd1A1 GLU 385 HA -2.13 0.12 0.36 -0.75 4.29 1.89 1xd1A1 GLU 385 HB2 -0.26 0.24 0.15 -0.04 2.09 2.18 1xd1A1 GLU 385 HB3 -0.67 0.03 0.03 -0.04 1.99 1.33 1xd1A1 GLU 385 HG2 -0.40 -0.01 -0.01 -0.04 2.34 1.87 1xd1A1 GLU 385 HG3 -1.04 0.06 -0.02 -0.04 2.34 1.30 1xd1A1 HIS 386 H 0.15 0.00 -0.36 -0.55 8.41 7.66 1xd1A1 HIS 386 HA 0.09 0.09 0.27 -0.75 4.63 4.33 1xd1A1 HIS 386 HB2 -0.08 0.11 -0.03 -0.04 3.26 3.22 1xd1A1 HIS 386 HB3 -0.06 -0.06 -0.10 -0.04 3.20 2.94 1xd1A1 HIS 386 HD2 -0.34 0.08 -0.22 -0.04 6.97 6.45 1xd1A1 HIS 386 HE1 0.12 -0.04 -0.09 -0.04 7.75 7.70 1xd1A1 ARG 387 H -0.30 0.49 -0.57 -0.55 8.46 7.53 1xd1A1 ARG 387 HA -0.02 0.22 0.74 -0.75 4.34 4.52 1xd1A1 ARG 387 HB2 -0.20 0.09 0.07 -0.04 1.90 1.82 1xd1A1 ARG 387 HB3 -0.14 0.06 0.03 -0.04 1.80 1.71 1xd1A1 ARG 387 HG2 -1.32 0.06 -0.06 -0.04 1.67 0.31 1xd1A1 ARG 387 HG3 -1.34 -0.17 -0.24 -0.04 1.67 -0.12 1xd1A1 ARG 387 HD2 -0.28 -0.16 -0.09 -0.04 3.22 2.64 1xd1A1 ARG 387 HD3 -0.27 0.49 0.04 -0.04 3.22 3.44 1xd1A1 TRP 388 H 0.20 0.43 -0.14 -0.55 7.97 7.91 1xd1A1 TRP 388 HA 0.04 0.07 0.52 -0.75 4.62 4.50 1xd1A1 TRP 388 HB2 0.11 0.03 0.20 -0.04 3.23 3.52 1xd1A1 TRP 388 HB3 0.08 -0.09 0.06 -0.04 3.23 3.24 1xd1A1 TRP 388 HD1 0.01 0.03 -0.12 -0.04 7.22 7.09 1xd1A1 TRP 388 HE1 0.00 0.24 -0.08 -0.04 10.20 10.33 1xd1A1 TRP 388 HE3 0.16 -0.02 0.01 -0.04 7.59 7.70 1xd1A1 TRP 388 HZ2 0.01 -0.01 -0.03 -0.04 7.44 7.37 1xd1A1 TRP 388 HZ3 0.29 0.02 0.01 -0.04 7.13 7.41 1xd1A1 TRP 388 HH2 0.15 0.03 0.06 -0.04 7.19 7.40 1xd1A1 ARG 389 H 0.17 0.17 0.20 -0.55 8.46 8.45 1xd1A1 ARG 389 HA 0.16 0.12 0.31 -0.75 4.34 4.17 1xd1A1 ARG 389 HB2 0.08 0.03 0.13 -0.04 1.90 2.11 1xd1A1 ARG 389 HB3 0.07 -0.05 0.11 -0.04 1.80 1.89 1xd1A1 ARG 389 HG2 0.06 0.14 -0.22 -0.04 1.67 1.61 1xd1A1 ARG 389 HG3 0.08 -0.02 -0.02 -0.04 1.67 1.67 1xd1A1 ARG 389 HD2 0.02 0.05 -0.37 -0.04 3.22 2.88 1xd1A1 ARG 389 HD3 0.03 -0.06 -0.12 -0.04 3.22 3.02 1xd1A1 GLN 390 H 0.17 0.04 -0.14 -0.55 8.47 7.99 1xd1A1 GLN 390 HA 0.07 0.17 0.42 -0.75 4.36 4.26 1xd1A1 GLN 390 HB2 0.26 -0.08 0.02 -0.04 2.15 2.31 1xd1A1 GLN 390 HB3 0.20 0.02 -0.00 -0.04 2.02 2.19 1xd1A1 GLN 390 HG2 0.02 -0.04 0.01 -0.04 2.40 2.35 1xd1A1 GLN 390 HG3 -0.02 0.28 0.13 -0.04 2.39 2.74 1xd1A1 GLN 390 HE21 -0.04 -0.03 0.01 -0.04 6.97 6.87 1xd1A1 GLN 390 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 1xd1A1 ILE 391 H 0.29 0.17 -0.34 -0.55 8.25 7.82 1xd1A1 ILE 391 HA 0.13 0.10 0.56 -0.75 4.18 4.21 1xd1A1 ILE 391 HB 0.18 0.20 0.12 -0.04 1.89 2.34 1xd1A1 ILE 391 HG12 0.06 0.01 -0.09 -0.04 1.49 1.43 1xd1A1 ILE 391 HG13 0.30 -0.11 -0.09 -0.04 1.21 1.27 1xd1A1 ILE 391 HG23 0.08 -0.01 -0.22 -0.04 0.93 0.73 1xd1A1 ILE 391 HD13 -0.12 -0.01 -0.05 -0.04 0.88 0.66 1xd1A1 ARG 392 H 0.24 0.78 -0.02 -0.55 8.46 8.91 1xd1A1 ARG 392 HA 0.28 0.04 0.37 -0.75 4.34 4.27 1xd1A1 ARG 392 HB2 0.37 0.14 -0.06 -0.04 1.90 2.30 1xd1A1 ARG 392 HB3 0.23 -0.01 -0.03 -0.04 1.80 1.95 1xd1A1 ARG 392 HG2 0.20 -0.01 -0.02 -0.04 1.67 1.80 1xd1A1 ARG 392 HG3 0.34 0.02 -0.02 -0.04 1.67 1.96 1xd1A1 ARG 392 HD2 0.13 0.01 -0.22 -0.04 3.22 3.10 1xd1A1 ARG 392 HD3 0.09 0.01 -0.08 -0.04 3.22 3.20 1xd1A1 ASN 393 H 0.13 0.71 -0.16 -0.55 8.53 8.67 1xd1A1 ASN 393 HA 0.10 0.06 0.47 -0.75 4.76 4.64 1xd1A1 ASN 393 HB2 0.09 0.19 0.10 -0.04 2.88 3.21 1xd1A1 ASN 393 HB3 0.13 -0.15 0.02 -0.04 2.79 2.75 1xd1A1 ASN 393 HD21 0.06 -0.15 0.10 -0.04 7.03 7.00 1xd1A1 ASN 393 HD22 0.05 0.78 0.24 -0.04 7.74 8.77 1xd1A1 MET 394 H 0.08 0.32 -0.47 -0.55 8.47 7.86 1xd1A1 MET 394 HA 0.08 0.03 0.54 -0.75 4.52 4.42 1xd1A1 MET 394 HB2 0.05 0.09 0.09 -0.04 2.15 2.34 1xd1A1 MET 394 HB3 -0.02 -0.01 -0.02 -0.04 2.03 1.94 1xd1A1 MET 394 HG2 0.07 0.19 0.01 -0.04 2.63 2.86 1xd1A1 MET 394 HG3 0.09 -0.10 -0.02 -0.04 2.56 2.50 1xd1A1 MET 394 HE3 -0.66 0.01 -0.11 -0.04 2.10 1.30 1xd1A1 VAL 395 H -0.01 0.42 -0.29 -0.55 8.24 7.80 1xd1A1 VAL 395 HA -0.14 0.02 0.44 -0.75 4.13 3.69 1xd1A1 VAL 395 HB -0.27 0.29 0.19 -0.04 2.12 2.29 1xd1A1 VAL 395 HG13 -0.94 -0.01 -0.19 -0.04 0.97 -0.21 1xd1A1 VAL 395 HG23 -0.21 -0.01 -0.06 -0.04 0.95 0.63 1xd1A1 ILE 396 H -0.04 0.32 -0.18 -0.55 8.25 7.79 1xd1A1 ILE 396 HA -0.11 0.13 0.48 -0.75 4.18 3.92 1xd1A1 ILE 396 HB 0.03 0.05 0.14 -0.04 1.89 2.07 1xd1A1 ILE 396 HG12 -0.06 0.08 0.02 -0.04 1.49 1.50 1xd1A1 ILE 396 HG13 -0.07 0.08 0.10 -0.04 1.21 1.27 1xd1A1 ILE 396 HG23 -0.07 -0.03 -0.06 -0.04 0.93 0.73 1xd1A1 ILE 396 HD13 0.03 -0.04 -0.01 -0.04 0.88 0.82 1xd1A1 PHE 397 H 0.12 0.36 -0.30 -0.55 8.34 7.97 1xd1A1 PHE 397 HA -0.37 -0.08 0.35 -0.75 4.62 3.77 1xd1A1 PHE 397 HB2 0.05 0.01 0.06 -0.04 3.15 3.23 1xd1A1 PHE 397 HB3 -0.01 0.13 0.10 -0.04 3.06 3.24 1xd1A1 PHE 397 HD2 0.09 0.07 -0.42 -0.04 7.28 6.97 1xd1A1 PHE 397 HE2 0.02 0.10 -0.10 -0.04 7.38 7.37 1xd1A1 PHE 397 HZ -0.07 -0.04 -0.25 -0.04 7.32 6.92 1xd1A1 ARG 398 H 0.11 0.41 -0.41 -0.55 8.46 8.01 1xd1A1 ARG 398 HA 0.16 0.10 0.35 -0.75 4.34 4.19 1xd1A1 ARG 398 HB2 0.04 0.09 0.14 -0.04 1.90 2.13 1xd1A1 ARG 398 HB3 -0.05 -0.01 0.05 -0.04 1.80 1.75 1xd1A1 ARG 398 HG2 -0.02 -0.12 -0.08 -0.04 1.67 1.40 1xd1A1 ARG 398 HG3 0.05 0.19 0.03 -0.04 1.67 1.90 1xd1A1 ARG 398 HD2 -0.06 -0.05 0.02 -0.04 3.22 3.09 1xd1A1 ARG 398 HD3 -0.14 -0.08 -0.06 -0.04 3.22 2.89 1xd1A1 ASN 399 H -0.08 0.33 -0.23 -0.55 8.53 8.00 1xd1A1 ASN 399 HA -0.07 -0.03 0.41 -0.75 4.76 4.32 1xd1A1 ASN 399 HB2 -0.11 0.06 0.24 -0.04 2.88 3.03 1xd1A1 ASN 399 HB3 -0.08 0.09 0.15 -0.04 2.79 2.91 1xd1A1 ASN 399 HD21 -0.13 0.38 0.29 -0.04 7.03 7.53 1xd1A1 ASN 399 HD22 -0.09 -0.08 0.17 -0.04 7.74 7.69 1xd1A1 VAL 400 H -0.20 0.52 -0.09 -0.55 8.24 7.93 1xd1A1 VAL 400 HA -0.13 0.03 0.43 -0.75 4.13 3.70 1xd1A1 VAL 400 HB -0.49 0.09 0.13 -0.04 2.12 1.81 1xd1A1 VAL 400 HG13 -0.12 -0.08 0.02 -0.04 0.97 0.75 1xd1A1 VAL 400 HG23 -0.37 0.07 0.06 -0.04 0.95 0.67 1xd1A1 VAL 401 H -0.21 0.48 -0.26 -0.55 8.24 7.69 1xd1A1 VAL 401 HA -0.11 0.09 0.77 -0.75 4.13 4.12 1xd1A1 VAL 401 HB -0.07 -0.10 0.12 -0.04 2.12 2.03 1xd1A1 VAL 401 HG13 -0.56 -0.03 -0.17 -0.04 0.97 0.16 1xd1A1 VAL 401 HG23 -0.01 0.08 -0.10 -0.04 0.95 0.89 1xd1A1 ASP 402 H -0.06 0.33 -0.42 -0.55 8.40 7.71 1xd1A1 ASP 402 HA -0.01 0.00 0.41 -0.75 4.63 4.28 1xd1A1 ASP 402 HB2 -0.03 0.17 0.18 -0.04 2.71 2.99 1xd1A1 ASP 402 HB3 -0.03 -0.01 0.12 -0.04 2.70 2.75 1xd1A1 GLY 403 H 0.01 0.16 0.17 -0.55 8.43 8.22 1xd1A1 GLY 403 HA2 0.01 -0.07 0.37 -0.51 4.01 3.81 1xd1A1 GLY 403 HA3 0.00 0.12 0.67 -0.51 4.01 4.29 1xd1A1 GLN 404 H 0.01 0.58 -0.40 -0.55 8.47 8.11 1xd1A1 GLN 404 HA 0.03 -0.02 0.42 -0.75 4.36 4.03 1xd1A1 GLN 404 HB2 0.03 0.16 0.02 -0.04 2.15 2.31 1xd1A1 GLN 404 HB3 0.04 -0.14 -0.50 -0.04 2.02 1.38 1xd1A1 GLN 404 HG2 -0.01 0.16 -0.09 -0.04 2.40 2.42 1xd1A1 GLN 404 HG3 -0.01 -0.05 0.02 -0.04 2.39 2.31 1xd1A1 GLN 404 HE21 0.01 -0.08 -0.04 -0.04 6.97 6.82 1xd1A1 GLN 404 HE22 -0.00 0.15 -0.10 -0.04 7.69 7.71 1xd1A1 PRO 405 HA 0.08 0.12 0.58 -0.51 4.44 4.70 1xd1A1 PRO 405 HB2 0.08 0.07 0.04 -0.04 2.28 2.43 1xd1A1 PRO 405 HB3 0.06 0.03 0.14 -0.04 2.02 2.21 1xd1A1 PRO 405 HG2 0.06 -0.07 0.04 -0.04 2.03 2.02 1xd1A1 PRO 405 HG3 0.05 0.02 0.09 -0.04 2.03 2.14 1xd1A1 PRO 405 HD2 0.04 -0.01 0.24 -0.04 3.68 3.91 1xd1A1 PRO 405 HD3 0.04 0.21 0.23 -0.04 3.65 4.08 1xd1A1 PHE 406 H 0.20 0.08 0.23 -0.55 8.34 8.29 1xd1A1 PHE 406 HA 0.06 0.29 0.77 -0.75 4.62 4.98 1xd1A1 PHE 406 HB2 -0.15 0.02 0.20 -0.04 3.15 3.18 1xd1A1 PHE 406 HB3 -0.05 -0.09 0.25 -0.04 3.06 3.14 1xd1A1 PHE 406 HD2 -0.21 0.01 0.03 -0.04 7.28 7.07 1xd1A1 PHE 406 HE2 -1.08 -0.00 0.01 -0.04 7.38 6.27 1xd1A1 PHE 406 HZ -0.07 -0.05 -0.00 -0.04 7.32 7.16 1xd1A1 THR 407 H -0.12 0.67 0.36 -0.55 8.28 8.63 1xd1A1 THR 407 HA -0.03 0.10 0.66 -0.75 4.39 4.36 1xd1A1 THR 407 HB 0.07 -0.17 0.14 -0.04 4.32 4.32 1xd1A1 THR 407 HG23 0.07 -0.00 -0.19 -0.04 1.22 1.05 1xd1A1 ASN 408 H 0.09 0.11 0.15 -0.55 8.53 8.34 1xd1A1 ASN 408 HA 0.15 -0.00 0.34 -0.75 4.76 4.50 1xd1A1 ASN 408 HB2 0.28 0.07 -0.11 -0.04 2.88 3.08 1xd1A1 ASN 408 HB3 0.24 0.16 0.15 -0.04 2.79 3.31 1xd1A1 ASN 408 HD21 0.06 -0.04 -0.18 -0.04 7.03 6.83 1xd1A1 ASN 408 HD22 0.13 0.17 -0.24 -0.04 7.74 7.77 1xd1A1 TRP 409 H 0.25 -0.03 -0.13 -0.55 7.97 7.52 1xd1A1 TRP 409 HA 0.09 0.35 0.78 -0.75 4.62 5.09 1xd1A1 TRP 409 HB2 -0.10 0.05 0.08 -0.04 3.23 3.21 1xd1A1 TRP 409 HB3 0.05 -0.09 0.10 -0.04 3.23 3.25 1xd1A1 TRP 409 HD1 0.07 -0.06 -0.26 -0.04 7.22 6.93 1xd1A1 TRP 409 HE1 0.03 -0.07 -0.14 -0.04 10.20 9.98 1xd1A1 TRP 409 HE3 0.24 0.05 -0.02 -0.04 7.59 7.82 1xd1A1 TRP 409 HZ2 0.05 -0.03 -0.03 -0.04 7.44 7.39 1xd1A1 TRP 409 HZ3 0.41 0.03 -0.17 -0.04 7.13 7.36 1xd1A1 TRP 409 HH2 0.08 0.03 -0.19 -0.04 7.19 7.06 1xd1A1 TYR 410 H -0.84 0.67 0.49 -0.55 8.29 8.05 1xd1A1 TYR 410 HA -0.15 0.12 0.83 -0.75 4.56 4.61 1xd1A1 TYR 410 HB2 -0.03 0.07 -0.07 -0.04 3.06 2.98 1xd1A1 TYR 410 HB3 -0.19 0.00 0.04 -0.04 2.98 2.78 1xd1A1 TYR 410 HD2 -0.10 -0.01 -0.16 -0.04 7.15 6.83 1xd1A1 TYR 410 HE2 0.01 -0.02 -0.14 -0.04 6.85 6.66 1xd1A1 ASP 411 H -0.92 0.34 0.24 -0.55 8.40 7.51 1xd1A1 ASP 411 HA -0.67 0.40 0.78 -0.75 4.63 4.39 1xd1A1 ASP 411 HB2 -0.06 -0.13 0.09 -0.04 2.71 2.57 1xd1A1 ASP 411 HB3 -0.09 0.14 -0.10 -0.04 2.70 2.61 1xd1A1 ASN 412 H -0.23 0.27 0.20 -0.55 8.53 8.23 1xd1A1 ASN 412 HA -0.02 0.24 0.79 -0.75 4.76 5.01 1xd1A1 ASN 412 HB2 0.24 0.07 0.20 -0.04 2.88 3.35 1xd1A1 ASN 412 HB3 0.23 0.09 0.11 -0.04 2.79 3.18 1xd1A1 ASN 412 HD21 0.15 -0.13 0.04 -0.04 7.03 7.05 1xd1A1 ASN 412 HD22 0.47 0.13 0.05 -0.04 7.74 8.35 1xd1A1 GLY 413 H -0.04 0.09 -0.33 -0.55 8.43 7.61 1xd1A1 GLY 413 HA2 0.06 0.05 0.27 -0.51 4.01 3.88 1xd1A1 GLY 413 HA3 0.06 0.17 0.50 -0.51 4.01 4.23 1xd1A1 SER 414 H 0.01 -0.15 -0.61 -0.55 8.46 7.16 1xd1A1 SER 414 HA -0.02 0.33 0.89 -0.75 4.49 4.93 1xd1A1 SER 414 HB2 0.22 0.15 -0.10 -0.04 3.95 4.18 1xd1A1 SER 414 HB3 0.08 -0.17 0.14 -0.04 3.93 3.94 1xd1A1 ASN 415 H -0.18 0.18 0.06 -0.55 8.53 8.04 1xd1A1 ASN 415 HA -0.18 0.13 1.01 -0.75 4.76 4.97 1xd1A1 ASN 415 HB2 -0.29 -0.00 -0.32 -0.04 2.88 2.23 1xd1A1 ASN 415 HB3 -0.22 0.05 0.12 -0.04 2.79 2.70 1xd1A1 ASN 415 HD21 -0.10 0.16 -0.03 -0.04 7.03 7.01 1xd1A1 ASN 415 HD22 -0.18 -0.10 -0.03 -0.04 7.74 7.38 1xd1A1 GLN 416 H -0.16 0.00 -0.10 -0.55 8.47 7.67 1xd1A1 GLN 416 HA -0.28 0.38 1.05 -0.75 4.36 4.76 1xd1A1 GLN 416 HB2 -0.08 -0.13 0.19 -0.04 2.15 2.09 1xd1A1 GLN 416 HB3 -0.51 0.15 0.09 -0.04 2.02 1.71 1xd1A1 GLN 416 HG2 -0.32 0.06 0.10 -0.04 2.40 2.21 1xd1A1 GLN 416 HG3 -0.35 -0.22 -0.14 -0.04 2.39 1.63 1xd1A1 GLN 416 HE21 0.13 0.24 -0.29 -0.04 6.97 7.01 1xd1A1 GLN 416 HE22 -0.27 0.06 -0.10 -0.04 7.69 7.34 1xd1A1 VAL 417 H -0.20 0.35 0.19 -0.55 8.24 8.03 1xd1A1 VAL 417 HA -0.45 0.31 1.03 -0.75 4.13 4.27 1xd1A1 VAL 417 HB -1.06 0.13 0.14 -0.04 2.12 1.28 1xd1A1 VAL 417 HG13 -0.13 -0.04 -0.46 -0.04 0.97 0.30 1xd1A1 VAL 417 HG23 -0.02 0.01 -0.21 -0.04 0.95 0.68 1xd1A1 ALA 418 H -0.71 0.54 0.45 -0.55 8.40 8.14 1xd1A1 ALA 418 HA -0.39 0.20 0.76 -0.75 4.34 4.16 1xd1A1 ALA 418 HB3 -0.36 -0.01 0.02 -0.04 1.41 1.02 1xd1A1 PHE 419 H -0.96 0.60 0.43 -0.55 8.34 7.86 1xd1A1 PHE 419 HA -0.16 0.29 0.42 -0.75 4.62 4.42 1xd1A1 PHE 419 HB2 -0.36 0.11 0.15 -0.04 3.15 3.01 1xd1A1 PHE 419 HB3 0.17 -0.03 -0.06 -0.04 3.06 3.10 1xd1A1 PHE 419 HD2 0.16 0.08 -0.29 -0.04 7.28 7.18 1xd1A1 PHE 419 HE2 0.21 0.08 -0.24 -0.04 7.38 7.38 1xd1A1 PHE 419 HZ -0.14 0.03 -0.24 -0.04 7.32 6.93 1xd1A1 GLY 420 H 0.15 0.65 0.31 -0.55 8.43 9.00 1xd1A1 GLY 420 HA2 0.04 0.08 1.09 -0.51 4.01 4.71 1xd1A1 GLY 420 HA3 0.34 0.14 0.44 -0.51 4.01 4.43 1xd1A1 ARG 421 H 0.15 0.61 0.19 -0.55 8.46 8.85 1xd1A1 ARG 421 HA 0.16 0.36 0.86 -0.75 4.34 4.97 1xd1A1 ARG 421 HB2 0.04 -0.15 0.16 -0.04 1.90 1.91 1xd1A1 ARG 421 HB3 0.08 0.11 0.05 -0.04 1.80 2.00 1xd1A1 ARG 421 HG2 0.37 -0.15 -0.32 -0.04 1.67 1.53 1xd1A1 ARG 421 HG3 0.30 0.09 -0.06 -0.04 1.67 1.96 1xd1A1 ARG 421 HD2 0.32 0.03 -0.02 -0.04 3.22 3.51 1xd1A1 ARG 421 HD3 0.38 0.14 -0.02 -0.04 3.22 3.68 1xd1A1 GLY 422 H 0.09 0.40 0.03 -0.55 8.43 8.40 1xd1A1 GLY 422 HA2 0.06 -0.01 0.32 -0.51 4.01 3.87 1xd1A1 GLY 422 HA3 0.04 -0.01 0.46 -0.51 4.01 3.99 1xd1A1 ASN 423 H 0.03 0.11 0.19 -0.55 8.53 8.32 1xd1A1 ASN 423 HA 0.03 0.36 0.78 -0.75 4.76 5.18 1xd1A1 ASN 423 HB2 0.03 -0.00 0.28 -0.04 2.88 3.15 1xd1A1 ASN 423 HB3 0.03 -0.04 0.09 -0.04 2.79 2.82 1xd1A1 ASN 423 HD21 0.02 -0.02 0.03 -0.04 7.03 7.02 1xd1A1 ASN 423 HD22 0.02 -0.02 0.04 -0.04 7.74 7.75 1xd1A1 ARG 424 H 0.01 0.52 -0.05 -0.55 8.46 8.38 1xd1A1 ARG 424 HA 0.01 0.14 1.04 -0.75 4.34 4.77 1xd1A1 ARG 424 HB2 -0.05 0.15 0.12 -0.04 1.90 2.07 1xd1A1 ARG 424 HB3 -0.07 0.01 0.07 -0.04 1.80 1.77 1xd1A1 ARG 424 HG2 0.00 -0.21 -0.16 -0.04 1.67 1.26 1xd1A1 ARG 424 HG3 -0.02 0.10 0.04 -0.04 1.67 1.75 1xd1A1 ARG 424 HD2 0.01 0.01 0.06 -0.04 3.22 3.26 1xd1A1 ARG 424 HD3 0.00 -0.05 0.00 -0.04 3.22 3.14 1xd1A1 GLY 425 H 0.01 0.32 0.08 -0.55 8.43 8.30 1xd1A1 GLY 425 HA2 -0.02 0.10 0.74 -0.51 4.01 4.32 1xd1A1 GLY 425 HA3 -0.30 0.07 0.36 -0.51 4.01 3.64 1xd1A1 PHE 426 H 0.25 0.69 0.36 -0.55 8.34 9.09 1xd1A1 PHE 426 HA -0.03 0.22 0.91 -0.75 4.62 4.96 1xd1A1 PHE 426 HB2 -0.05 0.06 -0.26 -0.04 3.15 2.85 1xd1A1 PHE 426 HB3 -0.05 -0.13 -0.06 -0.04 3.06 2.77 1xd1A1 PHE 426 HD2 -0.18 0.01 -0.14 -0.04 7.28 6.93 1xd1A1 PHE 426 HE2 -0.36 0.01 -0.14 -0.04 7.38 6.85 1xd1A1 PHE 426 HZ -0.14 -0.04 -0.18 -0.04 7.32 6.91 1xd1A1 ILE 427 H -1.10 0.71 0.38 -0.55 8.25 7.69 1xd1A1 ILE 427 HA -0.41 0.23 1.10 -0.75 4.18 4.34 1xd1A1 ILE 427 HB -0.52 0.01 -0.16 -0.04 1.89 1.18 1xd1A1 ILE 427 HG12 -1.21 -0.05 -0.28 -0.04 1.49 -0.09 1xd1A1 ILE 427 HG13 -0.52 0.06 -0.05 -0.04 1.21 0.66 1xd1A1 ILE 427 HG23 -1.00 0.03 -0.05 -0.04 0.93 -0.12 1xd1A1 ILE 427 HD13 -0.31 -0.01 -0.22 -0.04 0.88 0.30 1xd1A1 VAL 428 H -0.54 0.69 0.38 -0.55 8.24 8.22 1xd1A1 VAL 428 HA -0.52 0.24 1.21 -0.75 4.13 4.30 1xd1A1 VAL 428 HB -0.33 -0.14 0.07 -0.04 2.12 1.68 1xd1A1 VAL 428 HG13 -0.27 0.00 -0.19 -0.04 0.97 0.47 1xd1A1 VAL 428 HG23 -0.84 0.00 -0.24 -0.04 0.95 -0.17 1xd1A1 PHE 429 H -0.19 0.89 0.43 -0.55 8.34 8.92 1xd1A1 PHE 429 HA -0.07 0.23 1.15 -0.75 4.62 5.18 1xd1A1 PHE 429 HB2 -0.22 -0.12 0.08 -0.04 3.15 2.85 1xd1A1 PHE 429 HB3 -0.20 0.03 -0.01 -0.04 3.06 2.83 1xd1A1 PHE 429 HD2 -0.26 0.02 -0.17 -0.04 7.28 6.83 1xd1A1 PHE 429 HE2 -0.41 0.05 -0.16 -0.04 7.38 6.82 1xd1A1 PHE 429 HZ -0.10 0.05 -0.32 -0.04 7.32 6.90 1xd1A1 ASN 430 H 0.02 0.72 0.27 -0.55 8.53 8.99 1xd1A1 ASN 430 HA -0.23 0.01 0.97 -0.75 4.76 4.75 1xd1A1 ASN 430 HB2 -0.09 -0.07 -0.02 -0.04 2.88 2.66 1xd1A1 ASN 430 HB3 -0.03 0.09 0.16 -0.04 2.79 2.98 1xd1A1 ASN 430 HD21 -0.02 0.13 0.00 -0.04 7.03 7.09 1xd1A1 ASN 430 HD22 0.05 0.16 -0.16 -0.04 7.74 7.76 1xd1A1 ASN 431 H -0.22 0.53 0.17 -0.55 8.53 8.46 1xd1A1 ASN 431 HA -0.13 0.25 0.92 -0.75 4.76 5.05 1xd1A1 ASN 431 HB2 -0.18 -0.04 0.04 -0.04 2.88 2.65 1xd1A1 ASN 431 HB3 -0.21 -0.09 0.17 -0.04 2.79 2.63 1xd1A1 ASN 431 HD21 -0.17 0.41 0.17 -0.04 7.03 7.41 1xd1A1 ASN 431 HD22 -0.21 -0.14 0.09 -0.04 7.74 7.45 1xd1A1 ASP 432 H -0.38 0.06 -0.07 -0.55 8.40 7.46 1xd1A1 ASP 432 HA -0.47 0.18 0.80 -0.75 4.63 4.39 1xd1A1 ASP 432 HB2 -1.08 0.07 0.06 -0.04 2.71 1.71 1xd1A1 ASP 432 HB3 -2.53 -0.01 0.05 -0.04 2.70 0.17 1xd1A1 ASP 433 H -0.27 0.13 0.11 -0.55 8.40 7.83 1xd1A1 ASP 433 HA -0.04 0.23 0.59 -0.75 4.63 4.66 1xd1A1 ASP 433 HB2 0.20 -0.03 0.14 -0.04 2.71 2.98 1xd1A1 ASP 433 HB3 0.13 -0.01 0.23 -0.04 2.70 3.01 1xd1A1 TRP 434 H -0.44 0.22 -0.67 -0.55 7.97 6.54 1xd1A1 TRP 434 HA 0.04 0.11 0.69 -0.75 4.62 4.71 1xd1A1 TRP 434 HB2 0.05 -0.01 0.11 -0.04 3.23 3.32 1xd1A1 TRP 434 HB3 0.04 0.05 -0.12 -0.04 3.23 3.15 1xd1A1 TRP 434 HD1 0.09 0.36 -0.15 -0.04 7.22 7.48 1xd1A1 TRP 434 HE1 0.10 -0.00 -0.02 -0.04 10.20 10.23 1xd1A1 TRP 434 HE3 0.02 0.03 -0.19 -0.04 7.59 7.41 1xd1A1 TRP 434 HZ2 0.04 0.01 0.01 -0.04 7.44 7.45 1xd1A1 TRP 434 HZ3 0.01 0.05 0.01 -0.04 7.13 7.17 1xd1A1 TRP 434 HH2 0.01 0.04 0.01 -0.04 7.19 7.21 1xd1A1 SER 435 H 0.28 0.09 0.13 -0.55 8.46 8.42 1xd1A1 SER 435 HA 0.12 0.14 0.56 -0.75 4.49 4.55 1xd1A1 SER 435 HB2 0.16 0.01 0.07 -0.04 3.95 4.14 1xd1A1 SER 435 HB3 0.12 0.08 -0.08 -0.04 3.93 4.01 1xd1A1 PHE 436 H 0.20 0.62 0.27 -0.55 8.34 8.89 1xd1A1 PHE 436 HA 0.11 0.15 0.86 -0.75 4.62 4.99 1xd1A1 PHE 436 HB2 -0.02 0.03 0.02 -0.04 3.15 3.14 1xd1A1 PHE 436 HB3 -0.00 -0.02 0.15 -0.04 3.06 3.15 1xd1A1 PHE 436 HD2 0.04 -0.04 -0.14 -0.04 7.28 7.11 1xd1A1 PHE 436 HE2 -0.05 -0.00 -0.17 -0.04 7.38 7.12 1xd1A1 PHE 436 HZ -0.26 0.02 -0.21 -0.04 7.32 6.83 1xd1A1 SER 437 H -0.38 0.25 0.00 -0.55 8.46 7.78 1xd1A1 SER 437 HA -0.43 0.34 0.87 -0.75 4.49 4.52 1xd1A1 SER 437 HB2 -0.01 0.00 -0.17 -0.04 3.95 3.72 1xd1A1 SER 437 HB3 -0.02 -0.02 0.04 -0.04 3.93 3.89 1xd1A1 LEU 438 H -0.83 0.64 0.32 -0.55 8.37 7.95 1xd1A1 LEU 438 HA -0.11 0.10 0.62 -0.75 4.35 4.20 1xd1A1 LEU 438 HB2 -0.45 -0.02 -0.39 -0.04 1.64 0.75 1xd1A1 LEU 438 HB3 -0.44 0.00 -0.16 -0.04 1.64 1.00 1xd1A1 LEU 438 HG -0.10 0.10 0.06 -0.04 1.64 1.66 1xd1A1 LEU 438 HD13 -0.01 -0.00 0.11 -0.04 0.93 0.98 1xd1A1 LEU 438 HD23 -0.11 -0.01 -0.07 -0.04 0.89 0.66 1xd1A1 THR 439 H -0.01 0.20 0.16 -0.55 8.28 8.08 1xd1A1 THR 439 HA 0.03 0.24 0.89 -0.75 4.39 4.80 1xd1A1 THR 439 HB 0.04 -0.01 0.10 -0.04 4.32 4.41 1xd1A1 THR 439 HG23 0.02 -0.01 -0.26 -0.04 1.22 0.93 1xd1A1 LEU 440 H 0.13 0.71 0.32 -0.55 8.37 8.98 1xd1A1 LEU 440 HA -0.02 0.20 0.97 -0.75 4.35 4.75 1xd1A1 LEU 440 HB2 0.11 0.02 -0.14 -0.04 1.64 1.59 1xd1A1 LEU 440 HB3 0.03 0.10 -0.06 -0.04 1.64 1.68 1xd1A1 LEU 440 HG -0.22 0.02 -0.27 -0.04 1.64 1.14 1xd1A1 LEU 440 HD13 0.20 -0.09 -0.42 -0.04 0.93 0.58 1xd1A1 LEU 440 HD23 -0.03 0.01 -0.18 -0.04 0.89 0.66 1xd1A1 GLN 441 H -0.00 0.19 0.09 -0.55 8.47 8.19 1xd1A1 GLN 441 HA -0.07 0.05 0.51 -0.75 4.36 4.09 1xd1A1 GLN 441 HB2 0.01 -0.03 0.04 -0.04 2.15 2.13 1xd1A1 GLN 441 HB3 0.03 0.03 0.14 -0.04 2.02 2.17 1xd1A1 GLN 441 HG2 0.02 -0.01 -0.04 -0.04 2.40 2.33 1xd1A1 GLN 441 HG3 -0.00 0.03 -0.24 -0.04 2.39 2.13 1xd1A1 GLN 441 HE21 -0.02 0.47 0.06 -0.04 6.97 7.44 1xd1A1 GLN 441 HE22 -0.00 -0.09 -0.04 -0.04 7.69 7.51 1xd1A1 THR 442 H -0.23 0.69 0.29 -0.55 8.28 8.47 1xd1A1 THR 442 HA -1.42 0.19 0.67 -0.75 4.39 3.08 1xd1A1 THR 442 HB -0.68 -0.00 -0.11 -0.04 4.32 3.49 1xd1A1 THR 442 HG23 -0.39 0.01 -0.17 -0.04 1.22 0.63 1xd1A1 GLY 443 H -0.12 0.11 0.09 -0.55 8.43 7.97 1xd1A1 GLY 443 HA2 -0.02 -0.04 0.24 -0.51 4.01 3.68 1xd1A1 GLY 443 HA3 0.00 0.19 0.50 -0.51 4.01 4.19 1xd1A1 LEU 444 H -0.12 -0.04 -0.29 -0.55 8.37 7.38 1xd1A1 LEU 444 HA -0.00 0.27 0.69 -0.75 4.35 4.55 1xd1A1 LEU 444 HB2 -0.21 -0.14 -0.19 -0.04 1.64 1.06 1xd1A1 LEU 444 HB3 -0.13 0.17 -0.21 -0.04 1.64 1.42 1xd1A1 LEU 444 HG -0.09 0.07 -0.36 -0.04 1.64 1.22 1xd1A1 LEU 444 HD13 -0.01 0.01 -0.56 -0.04 0.93 0.33 1xd1A1 LEU 444 HD23 -0.47 -0.02 -0.35 -0.04 0.89 0.00 1xd1A1 PRO 445 HA 0.05 -0.00 0.50 -0.51 4.44 4.47 1xd1A1 PRO 445 HB2 0.06 0.06 0.03 -0.04 2.28 2.38 1xd1A1 PRO 445 HB3 0.05 -0.01 0.10 -0.04 2.02 2.12 1xd1A1 PRO 445 HG2 0.20 0.03 0.04 -0.04 2.03 2.26 1xd1A1 PRO 445 HG3 0.09 0.04 0.09 -0.04 2.03 2.21 1xd1A1 PRO 445 HD2 0.11 0.10 0.16 -0.04 3.68 4.01 1xd1A1 PRO 445 HD3 0.06 0.19 0.19 -0.04 3.65 4.05 1xd1A1 ALA 446 H 0.05 0.02 0.10 -0.55 8.40 8.01 1xd1A1 ALA 446 HA 0.08 0.15 0.15 -0.75 4.34 3.97 1xd1A1 ALA 446 HB3 0.03 -0.04 -0.04 -0.04 1.41 1.32 1xd1A1 GLY 447 H 0.10 0.50 0.30 -0.55 8.43 8.79 1xd1A1 GLY 447 HA2 0.01 -0.05 0.31 -0.51 4.01 3.77 1xd1A1 GLY 447 HA3 -0.07 0.25 0.81 -0.51 4.01 4.49 1xd1A1 THR 448 H -0.09 0.15 0.19 -0.55 8.28 7.98 1xd1A1 THR 448 HA 0.06 0.28 1.07 -0.75 4.39 5.04 1xd1A1 THR 448 HB -0.01 -0.05 0.18 -0.04 4.32 4.40 1xd1A1 THR 448 HG23 -0.11 0.01 -0.16 -0.04 1.22 0.92 1xd1A1 TYR 449 H 0.08 0.80 0.34 -0.55 8.29 8.96 1xd1A1 TYR 449 HA -0.08 0.21 1.05 -0.75 4.56 4.99 1xd1A1 TYR 449 HB2 -0.08 -0.06 -0.08 -0.04 3.06 2.80 1xd1A1 TYR 449 HB3 -0.08 0.06 -0.16 -0.04 2.98 2.75 1xd1A1 TYR 449 HD2 -0.06 0.05 -0.29 -0.04 7.15 6.80 1xd1A1 TYR 449 HE2 -0.01 0.09 -0.34 -0.04 6.85 6.54 1xd1A1 CYS 450 H -0.01 0.62 0.16 -0.55 8.50 8.72 1xd1A1 CYS 450 HA -0.05 0.12 0.66 -0.75 4.58 4.55 1xd1A1 CYS 450 HB2 -0.05 0.03 0.03 -0.04 2.97 2.94 1xd1A1 CYS 450 HB3 -0.04 -0.02 -0.26 -0.04 2.97 2.62 1xd1A1 ASP 451 H -0.05 0.65 0.17 -0.55 8.40 8.62 1xd1A1 ASP 451 HA -0.02 0.19 0.54 -0.75 4.63 4.59 1xd1A1 ASP 451 HB2 -0.03 0.04 -0.03 -0.04 2.71 2.65 1xd1A1 ASP 451 HB3 -0.05 0.05 0.16 -0.04 2.70 2.82 1xd1A1 VAL 452 H -0.01 0.72 0.34 -0.55 8.24 8.74 1xd1A1 VAL 452 HA -0.01 0.21 0.47 -0.75 4.13 4.05 1xd1A1 VAL 452 HB 0.09 0.03 0.13 -0.04 2.12 2.33 1xd1A1 VAL 452 HG13 -0.03 0.02 0.00 -0.04 0.97 0.92 1xd1A1 VAL 452 HG23 0.14 0.09 -0.11 -0.04 0.95 1.03 1xd1A1 ILE 453 H -0.12 -0.09 -0.23 -0.55 8.25 7.26 1xd1A1 ILE 453 HA -0.12 0.19 0.66 -0.75 4.18 4.16 1xd1A1 ILE 453 HB -0.37 -0.07 0.21 -0.04 1.89 1.62 1xd1A1 ILE 453 HG12 -0.30 -0.18 0.02 -0.04 1.49 0.99 1xd1A1 ILE 453 HG13 -1.05 0.09 -0.14 -0.04 1.21 0.06 1xd1A1 ILE 453 HG23 -0.62 0.01 -0.05 -0.04 0.93 0.23 1xd1A1 ILE 453 HD13 -0.15 0.03 -0.12 -0.04 0.88 0.60 1xd1A1 SER 454 H -0.12 -0.02 0.03 -0.55 8.46 7.81 1xd1A1 SER 454 HA -0.07 0.12 0.57 -0.75 4.49 4.36 1xd1A1 SER 454 HB2 -0.05 0.02 0.18 -0.04 3.95 4.06 1xd1A1 SER 454 HB3 -0.08 0.03 0.16 -0.04 3.93 4.00 1xd1A1 GLY 455 H -0.04 0.26 -0.26 -0.55 8.43 7.84 1xd1A1 GLY 455 HA2 -0.01 0.21 0.55 -0.51 4.01 4.25 1xd1A1 GLY 455 HA3 -0.02 -0.17 0.21 -0.51 4.01 3.52 1xd1A1 ASP 456 H -0.00 0.03 0.22 -0.55 8.40 8.09 1xd1A1 ASP 456 HA 0.01 0.25 0.77 -0.75 4.63 4.91 1xd1A1 ASP 456 HB2 0.02 -0.07 -0.04 -0.04 2.71 2.58 1xd1A1 ASP 456 HB3 0.02 0.09 -0.11 -0.04 2.70 2.66 1xd1A1 LYS 457 H 0.01 0.27 0.10 -0.55 8.42 8.24 1xd1A1 LYS 457 HA -0.02 0.13 0.70 -0.75 4.32 4.38 1xd1A1 LYS 457 HB2 -0.03 -0.03 0.11 -0.04 1.87 1.88 1xd1A1 LYS 457 HB3 -0.00 0.04 0.26 -0.04 1.79 2.05 1xd1A1 LYS 457 HG2 -0.04 -0.03 -0.16 -0.04 1.46 1.19 1xd1A1 LYS 457 HG3 -0.05 0.12 -0.14 -0.04 1.46 1.35 1xd1A1 LYS 457 HD2 -0.01 0.05 0.01 -0.04 1.69 1.70 1xd1A1 LYS 457 HD3 -0.02 -0.15 -0.29 -0.04 1.68 1.19 1xd1A1 LYS 457 HE2 -0.02 -0.09 -0.01 -0.04 2.99 2.83 1xd1A1 LYS 457 HE3 -0.04 -0.08 -0.14 -0.04 2.99 2.69 1xd1A1 ILE 458 H -0.01 0.52 0.14 -0.55 8.25 8.35 1xd1A1 ILE 458 HA 0.01 0.17 0.88 -0.75 4.18 4.48 1xd1A1 ILE 458 HB -0.00 -0.00 0.08 -0.04 1.89 1.92 1xd1A1 ILE 458 HG12 0.01 0.06 -0.16 -0.04 1.49 1.36 1xd1A1 ILE 458 HG13 0.01 -0.07 -0.26 -0.04 1.21 0.85 1xd1A1 ILE 458 HG23 0.01 0.01 -0.02 -0.04 0.93 0.88 1xd1A1 ILE 458 HD13 0.01 -0.00 -0.05 -0.04 0.88 0.80 1xd1A1 ASN 459 H -0.00 0.32 -0.14 -0.55 8.53 8.17 1xd1A1 ASN 459 HA -0.01 0.01 0.34 -0.75 4.76 4.35 1xd1A1 ASN 459 HB2 -0.00 0.01 0.03 -0.04 2.88 2.87 1xd1A1 ASN 459 HB3 -0.00 0.04 0.08 -0.04 2.79 2.87 1xd1A1 ASN 459 HD21 0.00 -0.03 -0.00 -0.04 7.03 6.96 1xd1A1 ASN 459 HD22 -0.00 -0.01 0.00 -0.04 7.74 7.69 1xd1A1 GLY 460 H -0.02 0.17 -0.02 -0.55 8.43 8.02 1xd1A1 GLY 460 HA2 -0.02 0.01 0.38 -0.51 4.01 3.87 1xd1A1 GLY 460 HA3 -0.01 0.17 0.82 -0.51 4.01 4.47 1xd1A1 ASN 461 H -0.01 0.37 -0.55 -0.55 8.53 7.79 1xd1A1 ASN 461 HA -0.02 0.12 0.61 -0.75 4.76 4.72 1xd1A1 ASN 461 HB2 -0.01 0.06 -0.10 -0.04 2.88 2.79 1xd1A1 ASN 461 HB3 -0.01 -0.02 0.12 -0.04 2.79 2.84 1xd1A1 ASN 461 HD21 -0.00 -0.03 -0.10 -0.04 7.03 6.85 1xd1A1 ASN 461 HD22 -0.00 0.03 -0.12 -0.04 7.74 7.61 1xd1A1 CYS 462 H -0.02 0.18 0.15 -0.55 8.50 8.27 1xd1A1 CYS 462 HA -0.02 0.32 1.10 -0.75 4.58 5.22 1xd1A1 CYS 462 HB2 -0.03 0.10 -0.05 -0.04 2.97 2.95 1xd1A1 CYS 462 HB3 -0.03 -0.08 0.02 -0.04 2.97 2.84 1xd1A1 THR 463 H -0.01 0.33 0.34 -0.55 8.28 8.38 1xd1A1 THR 463 HA -0.01 0.20 0.83 -0.75 4.39 4.66 1xd1A1 THR 463 HB -0.00 0.03 0.19 -0.04 4.32 4.49 1xd1A1 THR 463 HG23 0.00 0.02 -0.03 -0.04 1.22 1.17 1xd1A1 GLY 464 H -0.02 0.03 -0.10 -0.55 8.43 7.79 1xd1A1 GLY 464 HA2 -0.02 0.25 0.78 -0.51 4.01 4.51 1xd1A1 GLY 464 HA3 -0.03 -0.04 0.08 -0.51 4.01 3.51 1xd1A1 ILE 465 H -0.04 0.05 0.11 -0.55 8.25 7.82 1xd1A1 ILE 465 HA -0.04 0.08 0.40 -0.75 4.18 3.86 1xd1A1 ILE 465 HB -0.05 -0.10 0.13 -0.04 1.89 1.83 1xd1A1 ILE 465 HG12 -0.02 0.05 0.09 -0.04 1.49 1.57 1xd1A1 ILE 465 HG13 -0.03 -0.04 0.13 -0.04 1.21 1.23 1xd1A1 ILE 465 HG23 -0.05 0.01 -0.13 -0.04 0.93 0.72 1xd1A1 ILE 465 HD13 -0.02 0.00 0.07 -0.04 0.88 0.89 1xd1A1 LYS 466 H -0.11 0.19 0.23 -0.55 8.42 8.18 1xd1A1 LYS 466 HA -0.16 0.27 0.98 -0.75 4.32 4.66 1xd1A1 LYS 466 HB2 -0.18 -0.05 0.10 -0.04 1.87 1.69 1xd1A1 LYS 466 HB3 -0.44 0.00 -0.07 -0.04 1.79 1.24 1xd1A1 LYS 466 HG2 -0.10 0.01 -0.10 -0.04 1.46 1.23 1xd1A1 LYS 466 HG3 -0.07 0.13 -0.24 -0.04 1.46 1.23 1xd1A1 LYS 466 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 1xd1A1 LYS 466 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 1xd1A1 LYS 466 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 1xd1A1 LYS 466 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.87 1xd1A1 ILE 467 H -0.22 0.81 0.29 -0.55 8.25 8.59 1xd1A1 ILE 467 HA -0.35 0.16 0.91 -0.75 4.18 4.15 1xd1A1 ILE 467 HB -0.10 -0.00 -0.04 -0.04 1.89 1.71 1xd1A1 ILE 467 HG12 -0.09 -0.06 -0.37 -0.04 1.49 0.92 1xd1A1 ILE 467 HG13 0.03 -0.00 -0.23 -0.04 1.21 0.96 1xd1A1 ILE 467 HG23 -0.42 0.03 -0.24 -0.04 0.93 0.26 1xd1A1 ILE 467 HD13 -0.26 0.05 -0.11 -0.04 0.88 0.52 1xd1A1 TYR 468 H -0.14 0.18 0.16 -0.55 8.29 7.95 1xd1A1 TYR 468 HA 0.02 0.27 1.06 -0.75 4.56 5.15 1xd1A1 TYR 468 HB2 -0.06 -0.06 0.15 -0.04 3.06 3.06 1xd1A1 TYR 468 HB3 -0.03 0.03 -0.02 -0.04 2.98 2.92 1xd1A1 TYR 468 HD2 -0.04 0.00 -0.03 -0.04 7.15 7.05 1xd1A1 TYR 468 HE2 -0.03 0.01 -0.05 -0.04 6.85 6.74 1xd1A1 VAL 469 H 0.16 0.84 0.30 -0.55 8.24 8.99 1xd1A1 VAL 469 HA -0.02 0.19 0.80 -0.75 4.13 4.35 1xd1A1 VAL 469 HB 0.17 0.04 -0.04 -0.04 2.12 2.25 1xd1A1 VAL 469 HG13 -0.03 0.06 -0.36 -0.04 0.97 0.60 1xd1A1 VAL 469 HG23 -0.14 -0.01 -0.28 -0.04 0.95 0.48 1xd1A1 SER 470 H -0.00 0.61 0.22 -0.55 8.46 8.74 1xd1A1 SER 470 HA 0.02 0.15 0.60 -0.75 4.49 4.50 1xd1A1 SER 470 HB2 -0.00 -0.14 0.19 -0.04 3.95 3.96 1xd1A1 SER 470 HB3 -0.01 0.08 0.08 -0.04 3.93 4.04 1xd1A1 ASP 471 H 0.00 0.15 0.17 -0.55 8.40 8.18 1xd1A1 ASP 471 HA 0.01 0.13 0.45 -0.75 4.63 4.46 1xd1A1 ASP 471 HB2 -0.00 -0.03 0.09 -0.04 2.71 2.73 1xd1A1 ASP 471 HB3 0.00 0.06 0.08 -0.04 2.70 2.81 1xd1A1 ASP 472 H -0.00 0.00 -0.21 -0.55 8.40 7.64 1xd1A1 ASP 472 HA 0.00 0.26 0.75 -0.75 4.63 4.89 1xd1A1 ASP 472 HB2 -0.00 0.05 0.15 -0.04 2.71 2.87 1xd1A1 ASP 472 HB3 0.00 0.02 0.04 -0.04 2.70 2.72 1xd1A1 GLY 473 H -0.01 0.40 -0.55 -0.55 8.43 7.72 1xd1A1 GLY 473 HA2 -0.03 0.29 0.23 -0.51 4.01 3.99 1xd1A1 GLY 473 HA3 -0.04 0.04 0.44 -0.51 4.01 3.94 1xd1A1 LYS 474 H -0.02 -0.07 -0.36 -0.55 8.42 7.41 1xd1A1 LYS 474 HA -0.06 0.37 0.80 -0.75 4.32 4.68 1xd1A1 LYS 474 HB2 -0.01 -0.12 -0.04 -0.04 1.87 1.66 1xd1A1 LYS 474 HB3 -0.01 0.01 -0.10 -0.04 1.79 1.65 1xd1A1 LYS 474 HG2 -0.01 0.03 -0.27 -0.04 1.46 1.16 1xd1A1 LYS 474 HG3 -0.01 0.05 -0.19 -0.04 1.46 1.26 1xd1A1 LYS 474 HD2 -0.00 -0.06 -0.09 -0.04 1.69 1.50 1xd1A1 LYS 474 HD3 0.00 0.02 -0.14 -0.04 1.68 1.51 1xd1A1 LYS 474 HE2 0.01 0.02 -0.09 -0.04 2.99 2.89 1xd1A1 LYS 474 HE3 0.00 0.03 -0.06 -0.04 2.99 2.92 1xd1A1 ALA 475 H -0.02 0.54 0.33 -0.55 8.40 8.71 1xd1A1 ALA 475 HA -0.09 0.14 0.68 -0.75 4.34 4.31 1xd1A1 ALA 475 HB3 -0.26 0.01 -0.16 -0.04 1.41 0.96 1xd1A1 HIS 476 H -0.10 0.20 0.19 -0.55 8.41 8.15 1xd1A1 HIS 476 HA -0.10 0.20 0.94 -0.75 4.63 4.91 1xd1A1 HIS 476 HB2 -0.09 -0.04 0.03 -0.04 3.26 3.12 1xd1A1 HIS 476 HB3 -0.12 -0.01 0.09 -0.04 3.20 3.13 1xd1A1 HIS 476 HD2 -0.07 -0.03 -0.26 -0.04 6.97 6.57 1xd1A1 HIS 476 HE1 -0.10 0.02 -0.33 -0.04 7.75 7.30 1xd1A1 PHE 477 H -0.46 0.77 0.38 -0.55 8.34 8.48 1xd1A1 PHE 477 HA -0.11 0.16 0.88 -0.75 4.62 4.80 1xd1A1 PHE 477 HB2 0.01 -0.01 -0.01 -0.04 3.15 3.10 1xd1A1 PHE 477 HB3 0.06 -0.02 -0.12 -0.04 3.06 2.94 1xd1A1 PHE 477 HD2 -0.03 -0.00 -0.14 -0.04 7.28 7.07 1xd1A1 PHE 477 HE2 -0.07 0.01 -0.22 -0.04 7.38 7.06 1xd1A1 PHE 477 HZ -0.08 0.03 -0.26 -0.04 7.32 6.97 1xd1A1 SER 478 H 0.04 0.25 0.06 -0.55 8.46 8.27 1xd1A1 SER 478 HA -0.09 0.36 1.02 -0.75 4.49 5.03 1xd1A1 SER 478 HB2 0.05 -0.01 -0.12 -0.04 3.95 3.83 1xd1A1 SER 478 HB3 0.04 -0.02 0.10 -0.04 3.93 4.02 1xd1A1 ILE 479 H 0.15 0.66 0.21 -0.55 8.25 8.73 1xd1A1 ILE 479 HA 0.07 0.15 0.97 -0.75 4.18 4.62 1xd1A1 ILE 479 HB 0.17 -0.04 0.04 -0.04 1.89 2.02 1xd1A1 ILE 479 HG12 0.08 0.06 -0.25 -0.04 1.49 1.35 1xd1A1 ILE 479 HG13 0.23 -0.14 -0.51 -0.04 1.21 0.75 1xd1A1 ILE 479 HG23 0.04 0.08 -0.20 -0.04 0.93 0.81 1xd1A1 ILE 479 HD13 0.02 0.01 -0.30 -0.04 0.88 0.57 1xd1A1 SER 480 H 0.05 0.16 0.11 -0.55 8.46 8.23 1xd1A1 SER 480 HA 0.07 0.04 0.58 -0.75 4.49 4.43 1xd1A1 SER 480 HB2 0.05 0.09 0.08 -0.04 3.95 4.12 1xd1A1 SER 480 HB3 0.04 0.04 0.10 -0.04 3.93 4.06 1xd1A1 ASN 481 H 0.06 0.10 -0.00 -0.55 8.53 8.14 1xd1A1 ASN 481 HA -0.01 0.23 0.39 -0.75 4.76 4.62 1xd1A1 ASN 481 HB2 -0.02 0.10 0.07 -0.04 2.88 2.99 1xd1A1 ASN 481 HB3 -0.03 0.13 -0.16 -0.04 2.79 2.69 1xd1A1 ASN 481 HD21 0.07 -0.01 -0.12 -0.04 7.03 6.92 1xd1A1 ASN 481 HD22 0.04 0.02 -0.12 -0.04 7.74 7.64 1xd1A1 SER 482 H 0.04 -0.19 -0.73 -0.55 8.46 7.03 1xd1A1 SER 482 HA 0.02 0.26 0.69 -0.75 4.49 4.71 1xd1A1 SER 482 HB2 0.03 -0.08 -0.06 -0.04 3.95 3.80 1xd1A1 SER 482 HB3 0.02 0.03 0.04 -0.04 3.93 3.98 1xd1A1 ALA 483 H 0.03 0.35 -0.30 -0.55 8.40 7.93 1xd1A1 ALA 483 HA 0.01 -0.03 0.34 -0.75 4.34 3.91 1xd1A1 ALA 483 HB3 0.02 -0.02 -0.06 -0.04 1.41 1.31 1xd1A1 GLU 484 H 0.00 0.07 0.14 -0.55 8.60 8.26 1xd1A1 GLU 484 HA 0.01 0.11 0.44 -0.75 4.29 4.10 1xd1A1 GLU 484 HB2 -0.01 0.01 0.14 -0.04 2.09 2.20 1xd1A1 GLU 484 HB3 -0.01 -0.05 0.17 -0.04 1.99 2.05 1xd1A1 GLU 484 HG2 -0.03 -0.01 0.02 -0.04 2.34 2.28 1xd1A1 GLU 484 HG3 -0.01 0.01 -0.16 -0.04 2.34 2.13 1xd1A1 ASP 485 H -0.01 0.05 -0.14 -0.55 8.40 7.76 1xd1A1 ASP 485 HA 0.13 0.25 0.81 -0.75 4.63 5.07 1xd1A1 ASP 485 HB2 -0.13 -0.05 0.15 -0.04 2.71 2.63 1xd1A1 ASP 485 HB3 -0.14 0.04 0.03 -0.04 2.70 2.59 1xd1A1 PRO 486 HA 0.06 0.03 0.40 -0.51 4.44 4.41 1xd1A1 PRO 486 HB2 0.04 0.29 0.35 -0.04 2.28 2.92 1xd1A1 PRO 486 HB3 0.04 0.06 0.09 -0.04 2.02 2.16 1xd1A1 PRO 486 HG2 0.13 -0.05 -0.01 -0.04 2.03 2.06 1xd1A1 PRO 486 HG3 0.04 0.05 0.05 -0.04 2.03 2.14 1xd1A1 PRO 486 HD2 0.19 0.08 0.14 -0.04 3.68 4.04 1xd1A1 PRO 486 HD3 0.08 0.31 -0.12 -0.04 3.65 3.87 1xd1A1 PHE 487 H 0.00 0.48 -0.44 -0.55 8.34 7.83 1xd1A1 PHE 487 HA -0.19 0.10 0.67 -0.75 4.62 4.44 1xd1A1 PHE 487 HB2 -0.74 0.26 0.14 -0.04 3.15 2.77 1xd1A1 PHE 487 HB3 -0.07 -0.04 -0.16 -0.04 3.06 2.76 1xd1A1 PHE 487 HD2 -0.27 -0.03 -0.30 -0.04 7.28 6.64 1xd1A1 PHE 487 HE2 -0.03 0.01 -0.17 -0.04 7.38 7.15 1xd1A1 PHE 487 HZ 0.02 0.05 -0.18 -0.04 7.32 7.17 1xd1A1 ILE 488 H -0.21 0.48 0.29 -0.55 8.25 8.26 1xd1A1 ILE 488 HA -0.25 0.08 0.98 -0.75 4.18 4.23 1xd1A1 ILE 488 HB 0.01 -0.00 0.03 -0.04 1.89 1.89 1xd1A1 ILE 488 HG12 -0.04 -0.01 -0.07 -0.04 1.49 1.32 1xd1A1 ILE 488 HG13 -0.03 -0.03 -0.34 -0.04 1.21 0.76 1xd1A1 ILE 488 HG23 0.08 -0.01 -0.19 -0.04 0.93 0.76 1xd1A1 ILE 488 HD13 0.14 0.02 -0.10 -0.04 0.88 0.90 1xd1A1 ALA 489 H -0.14 0.06 0.20 -0.55 8.40 7.97 1xd1A1 ALA 489 HA -0.08 0.37 1.09 -0.75 4.34 4.96 1xd1A1 ALA 489 HB3 -0.17 0.02 -0.05 -0.04 1.41 1.17 1xd1A1 ILE 490 H 0.17 0.74 0.35 -0.55 8.25 8.97 1xd1A1 ILE 490 HA 0.03 0.20 0.92 -0.75 4.18 4.57 1xd1A1 ILE 490 HB -0.04 0.02 -0.11 -0.04 1.89 1.73 1xd1A1 ILE 490 HG12 0.15 0.03 -0.05 -0.04 1.49 1.58 1xd1A1 ILE 490 HG13 -0.04 0.00 -0.21 -0.04 1.21 0.92 1xd1A1 ILE 490 HG23 0.05 0.02 -0.44 -0.04 0.93 0.52 1xd1A1 ILE 490 HD13 -0.21 -0.01 -0.25 -0.04 0.88 0.37 1xd1A1 HIS 491 H -0.17 0.19 0.18 -0.55 8.41 8.06 1xd1A1 HIS 491 HA -0.05 0.22 0.73 -0.75 4.63 4.78 1xd1A1 HIS 491 HB2 -0.24 0.17 0.26 -0.04 3.26 3.42 1xd1A1 HIS 491 HB3 -0.35 0.06 -0.08 -0.04 3.20 2.80 1xd1A1 HIS 491 HD2 0.26 0.02 -0.15 -0.04 6.97 7.06 1xd1A1 HIS 491 HE1 0.01 0.11 -0.22 -0.04 7.75 7.60 1xd1A1 ALA 492 H 0.13 0.78 0.33 -0.55 8.40 9.09 1xd1A1 ALA 492 HA 0.23 0.04 0.43 -0.75 4.34 4.28 1xd1A1 ALA 492 HB3 0.07 0.03 0.20 -0.04 1.41 1.67 1xd1A1 GLU 493 H 0.59 0.11 -0.19 -0.55 8.60 8.57 1xd1A1 GLU 493 HA 0.09 0.19 0.67 -0.75 4.29 4.48 1xd1A1 GLU 493 HB2 0.30 -0.01 0.05 -0.04 2.09 2.39 1xd1A1 GLU 493 HB3 0.18 0.02 0.12 -0.04 1.99 2.28 1xd1A1 GLU 493 HG2 0.04 -0.02 0.02 -0.04 2.34 2.33 1xd1A1 GLU 493 HG3 0.01 0.07 0.04 -0.04 2.34 2.43 1xd1A1 SER 494 H -0.15 0.47 -0.29 -0.55 8.46 7.94 1xd1A1 SER 494 HA -0.09 0.21 0.90 -0.75 4.49 4.76 1xd1A1 SER 494 HB2 -0.15 -0.06 0.17 -0.04 3.95 3.86 1xd1A1 SER 494 HB3 -0.64 -0.00 0.03 -0.04 3.93 3.28 1xd1A1 LYS 495 H -0.06 0.29 -0.23 -0.55 8.42 7.86 1xd1A1 LYS 495 HA -0.60 -0.03 0.52 -0.75 4.32 3.45 1xd1A1 LYS 495 HB2 -0.61 0.00 0.05 -0.04 1.87 1.27 1xd1A1 LYS 495 HB3 -0.20 0.18 0.15 -0.04 1.79 1.89 1xd1A1 LYS 495 HG2 -0.31 -0.10 -0.26 -0.04 1.46 0.75 1xd1A1 LYS 495 HG3 -0.86 -0.08 -0.07 -0.04 1.46 0.41 1xd1A1 LYS 495 HD2 -0.26 0.07 -0.06 -0.04 1.69 1.40 1xd1A1 LYS 495 HD3 -0.13 0.04 0.01 -0.04 1.68 1.55 1xd1A1 LYS 495 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.88 1xd1A1 LYS 495 HE3 -0.12 -0.06 -0.03 -0.04 2.99 2.74 1xd1A1 LEU 496 H -0.29 0.86 0.36 -0.55 8.37 8.75 1xd1A1 LEU 496 HA -0.09 0.09 0.26 -0.75 4.35 3.86 1xd1A1 LEU 496 HB2 -0.11 0.24 0.14 -0.04 1.64 1.88 1xd1A1 LEU 496 HB3 -0.07 -0.07 0.10 -0.04 1.64 1.56 1xd1A1 LEU 496 HG -0.04 0.12 -0.10 -0.04 1.64 1.58 1xd1A1 LEU 496 HD13 -0.06 -0.02 -0.30 -0.04 0.93 0.51 1xd1A1 LEU 496 HD23 -0.03 -0.04 -0.06 -0.04 0.89 0.72