============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. PHE 12 1.000 12.192 -15.615 28.713 -99.200 -91.000 HIS 22 0.900 1.905 -28.844 21.178 -99.200 -91.000 PHE 31 1.000 3.540 -11.026 29.642 -99.200 -91.000 PHE 34 1.000 -3.372 -10.311 37.630 -99.200 -91.000 TYR 39 0.840 -7.559 7.032 40.908 -99.200 -91.000 HIS 46 0.900 -8.172 14.522 34.697 -99.200 -91.000 HIS 47 0.900 -3.432 13.846 34.715 -99.200 -91.000 TYR 55 0.840 9.456 16.608 23.498 -99.200 -91.000 TYR 76 0.840 12.246 1.165 51.105 -99.200 -91.000 TYR 78 0.840 16.352 7.423 51.705 -99.200 -91.000 TYR 97 0.840 21.754 1.028 27.753 -99.200 -91.000 PHE 113 1.000 25.286 -11.410 43.622 -99.200 -91.000 TYR 117 0.840 15.024 -8.894 33.561 -99.200 -91.000 TYR 120 0.840 20.262 -7.363 36.111 -99.200 -91.000 HIS 140 0.900 17.798 -23.490 51.615 -99.200 -91.000 PHE 141 1.000 18.387 -20.969 43.484 -99.200 -91.000 TRP 145 1.040 27.353 -12.367 52.093 -99.200 -91.000 TRP6 145 1.020 27.297 -10.648 50.463 -99.200 -91.000 PHE 148 1.000 30.577 -9.343 46.908 -99.200 -91.000 HIS 165 0.900 17.890 -14.120 41.637 -99.200 -91.000 TRP 172 1.040 20.321 -10.110 47.980 -99.200 -91.000 TRP6 172 1.020 22.398 -9.015 48.225 -99.200 -91.000 PHE 177 1.000 20.102 -5.138 50.721 -99.200 -91.000 TRP 181 1.040 28.981 -0.711 55.224 -99.200 -91.000 TRP6 181 1.020 29.508 1.023 53.697 -99.200 -91.000 HIS 187 0.900 37.266 -3.042 48.754 -99.200 -91.000 PHE 190 1.000 29.841 4.552 42.089 -99.200 -91.000 TYR 197 0.840 9.590 -9.236 40.003 -99.200 -91.000 HIS 199 0.900 5.815 -1.793 46.678 -99.200 -91.000 PHE 202 1.000 4.994 -14.027 48.381 -99.200 -91.000 HIS 207 0.900 12.236 -5.021 49.177 -99.200 -91.000 HIS 213 0.900 23.918 -0.734 55.201 -99.200 -91.000 PHE 226 1.000 5.780 4.414 39.309 -99.200 -91.000 TYR 230 0.840 0.619 1.384 40.749 -99.200 -91.000 HIS 231 0.900 -1.386 -5.976 39.798 -99.200 -91.000 TRP 235 1.040 -0.224 1.335 31.095 -99.200 -91.000 TRP6 235 1.020 -1.323 2.995 32.366 -99.200 -91.000 TYR 239 0.840 10.465 4.920 41.481 -99.200 -91.000 HIS 254 0.900 15.755 9.738 31.138 -99.200 -91.000 TYR 256 0.840 22.371 13.914 25.761 -99.200 -91.000 PHE 259 1.000 14.262 15.977 26.859 -99.200 -91.000 HIS 279 0.900 -2.290 -0.988 44.823 -99.200 -91.000 TYR 280 0.840 3.336 1.039 49.134 -99.200 -91.000 PHE 286 1.000 -3.491 -9.646 43.634 -99.200 -91.000 TYR 287 0.840 1.280 -10.713 42.661 -99.200 -91.000 TYR 312 0.840 4.918 -11.247 38.887 -99.200 -91.000 PHE 313 1.000 8.836 -14.431 37.616 -99.200 -91.000 TYR 318 0.840 12.818 -31.490 35.348 -99.200 -91.000 PHE 329 1.000 9.880 -31.609 33.224 -99.200 -91.000 TRP 332 1.040 7.278 -35.285 28.454 -99.200 -91.000 TRP6 332 1.020 6.675 -35.255 30.740 -99.200 -91.000 HIS 337 0.900 1.797 -34.590 32.076 -99.200 -91.000 PHE 347 1.000 15.189 -17.122 33.685 -99.200 -91.000 PHE 352 1.000 20.784 -23.883 37.975 -99.200 -91.000 HIS 354 0.900 21.512 -27.617 40.478 -99.200 -91.000 PHE 361 1.000 3.388 -16.807 42.757 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u08B1 PRO 5 HA 0.00 -0.16 0.27 -0.51 4.44 4.04 1u08B1 PRO 5 HB2 0.00 -0.02 0.05 -0.04 2.28 2.27 1u08B1 PRO 5 HB3 0.00 0.02 -0.05 -0.04 2.02 1.96 1u08B1 PRO 5 HG2 0.00 -0.01 0.02 -0.04 2.03 2.00 1u08B1 PRO 5 HG3 0.00 -0.00 0.03 -0.04 2.03 2.01 1u08B1 PRO 5 HD2 0.00 -0.01 0.02 -0.04 3.68 3.65 1u08B1 PRO 5 HD3 0.00 -0.01 0.02 -0.04 3.65 3.62 1u08B1 LEU 6 H 0.00 0.11 0.08 -0.55 8.37 8.02 1u08B1 LEU 6 HA 0.00 0.06 0.59 -0.75 4.35 4.25 1u08B1 LEU 6 HB2 0.00 -0.00 0.07 -0.04 1.64 1.67 1u08B1 LEU 6 HB3 0.00 -0.02 0.16 -0.04 1.64 1.74 1u08B1 LEU 6 HG 0.00 0.02 -0.21 -0.04 1.64 1.40 1u08B1 LEU 6 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 1u08B1 LEU 6 HD23 -0.00 -0.00 -0.02 -0.04 0.89 0.83 1u08B1 ILE 7 H 0.00 0.16 0.16 -0.55 8.25 8.02 1u08B1 ILE 7 HA 0.00 0.23 0.95 -0.75 4.18 4.61 1u08B1 ILE 7 HB 0.00 -0.04 0.10 -0.04 1.89 1.91 1u08B1 ILE 7 HG12 0.00 -0.00 -0.09 -0.04 1.49 1.36 1u08B1 ILE 7 HG13 0.00 -0.03 -0.42 -0.04 1.21 0.72 1u08B1 ILE 7 HG23 0.00 0.04 -0.11 -0.04 0.93 0.82 1u08B1 ILE 7 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.83 1u08B1 PRO 8 HA 0.00 0.05 0.43 -0.51 4.44 4.41 1u08B1 PRO 8 HB2 0.00 -0.01 -0.11 -0.04 2.28 2.12 1u08B1 PRO 8 HB3 0.00 0.04 0.01 -0.04 2.02 2.03 1u08B1 PRO 8 HG2 0.00 0.03 0.05 -0.04 2.03 2.06 1u08B1 PRO 8 HG3 0.00 0.05 0.02 -0.04 2.03 2.06 1u08B1 PRO 8 HD2 0.00 0.07 0.18 -0.04 3.68 3.89 1u08B1 PRO 8 HD3 0.00 0.25 0.30 -0.04 3.65 4.15 1u08B1 GLN 9 H 0.00 0.15 0.11 -0.55 8.47 8.19 1u08B1 GLN 9 HA 0.00 0.10 0.70 -0.75 4.36 4.40 1u08B1 GLN 9 HB2 0.00 -0.03 0.19 -0.04 2.15 2.26 1u08B1 GLN 9 HB3 0.00 0.08 0.03 -0.04 2.02 2.09 1u08B1 GLN 9 HG2 0.00 0.01 0.02 -0.04 2.40 2.39 1u08B1 GLN 9 HG3 0.00 0.05 -0.06 -0.04 2.39 2.34 1u08B1 GLN 9 HE21 0.00 -0.03 0.01 -0.04 6.97 6.92 1u08B1 GLN 9 HE22 0.00 0.04 0.01 -0.04 7.69 7.71 1u08B1 SER 10 H 0.00 0.17 0.07 -0.55 8.46 8.16 1u08B1 SER 10 HA 0.01 -0.01 0.25 -0.75 4.49 3.99 1u08B1 SER 10 HB2 0.00 0.07 0.05 -0.04 3.95 4.03 1u08B1 SER 10 HB3 0.01 0.02 -0.02 -0.04 3.93 3.90 1u08B1 LYS 11 H 0.01 0.11 0.13 -0.55 8.42 8.12 1u08B1 LYS 11 HA 0.01 0.20 0.70 -0.75 4.32 4.47 1u08B1 LYS 11 HB2 0.02 -0.04 0.07 -0.04 1.87 1.87 1u08B1 LYS 11 HB3 0.02 0.06 0.15 -0.04 1.79 1.98 1u08B1 LYS 11 HG2 0.01 0.04 0.03 -0.04 1.46 1.51 1u08B1 LYS 11 HG3 0.01 0.00 0.01 -0.04 1.46 1.44 1u08B1 LYS 11 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 1u08B1 LYS 11 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 1u08B1 LYS 11 HE2 0.03 0.01 0.05 -0.04 2.99 3.04 1u08B1 LYS 11 HE3 0.02 0.01 0.05 -0.04 2.99 3.03 1u08B1 LEU 12 H 0.01 -0.05 -0.36 -0.55 8.37 7.43 1u08B1 LEU 12 HA 0.01 0.25 0.74 -0.75 4.35 4.60 1u08B1 LEU 12 HB2 0.01 -0.06 0.09 -0.04 1.64 1.65 1u08B1 LEU 12 HB3 0.01 -0.01 0.14 -0.04 1.64 1.74 1u08B1 LEU 12 HG 0.03 -0.03 -0.38 -0.04 1.64 1.22 1u08B1 LEU 12 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 1u08B1 LEU 12 HD23 0.03 0.06 0.01 -0.04 0.89 0.94 1u08B1 PRO 13 HA 0.00 0.05 0.21 -0.51 4.44 4.20 1u08B1 PRO 13 HB2 0.01 0.03 -0.00 -0.04 2.28 2.28 1u08B1 PRO 13 HB3 0.01 0.02 0.03 -0.04 2.02 2.03 1u08B1 PRO 13 HG2 0.01 0.06 -0.04 -0.04 2.03 2.02 1u08B1 PRO 13 HG3 0.01 0.02 -0.04 -0.04 2.03 1.98 1u08B1 PRO 13 HD2 0.01 0.21 -0.21 -0.04 3.68 3.64 1u08B1 PRO 13 HD3 0.01 0.12 -0.51 -0.04 3.65 3.23 1u08B1 THR 18 HA 0.05 -0.01 0.14 -0.75 4.39 3.82 1u08B1 THR 18 HB 0.03 0.01 -0.02 -0.04 4.32 4.30 1u08B1 THR 18 HG23 0.03 -0.01 0.04 -0.04 1.22 1.24 1u08B1 ILE 19 H 0.08 0.33 0.12 -0.55 8.25 8.23 1u08B1 ILE 19 HA 0.00 0.06 0.41 -0.75 4.18 3.90 1u08B1 ILE 19 HB 0.04 -0.02 0.20 -0.04 1.89 2.06 1u08B1 ILE 19 HG12 -0.07 0.00 0.09 -0.04 1.49 1.47 1u08B1 ILE 19 HG13 -0.03 -0.01 0.09 -0.04 1.21 1.22 1u08B1 ILE 19 HG23 -0.28 0.00 -0.10 -0.04 0.93 0.52 1u08B1 ILE 19 HD13 0.02 0.03 0.10 -0.04 0.88 0.99 1u08B1 PHE 20 H 0.56 0.19 -0.03 -0.55 8.34 8.50 1u08B1 PHE 20 HA 0.02 0.03 0.31 -0.75 4.62 4.22 1u08B1 PHE 20 HB2 0.02 0.05 -0.04 -0.04 3.15 3.14 1u08B1 PHE 20 HB3 0.06 0.01 0.02 -0.04 3.06 3.11 1u08B1 PHE 20 HD2 0.00 -0.05 0.03 -0.04 7.28 7.23 1u08B1 PHE 20 HE2 -0.08 0.05 -0.00 -0.04 7.38 7.30 1u08B1 PHE 20 HZ -0.38 0.03 -0.04 -0.04 7.32 6.89 1u08B1 THR 21 H 0.13 0.30 -0.82 -0.55 8.28 7.34 1u08B1 THR 21 HA 0.10 0.10 0.64 -0.75 4.39 4.47 1u08B1 THR 21 HB 0.06 0.22 0.04 -0.04 4.32 4.61 1u08B1 THR 21 HG23 0.05 -0.00 -0.02 -0.04 1.22 1.20 1u08B1 GLN 22 H 0.04 0.53 0.13 -0.55 8.47 8.62 1u08B1 GLN 22 HA 0.03 0.09 0.54 -0.75 4.36 4.26 1u08B1 GLN 22 HB2 0.02 0.04 0.12 -0.04 2.15 2.29 1u08B1 GLN 22 HB3 0.00 0.11 0.30 -0.04 2.02 2.39 1u08B1 GLN 22 HG2 0.00 -0.01 -0.01 -0.04 2.40 2.34 1u08B1 GLN 22 HG3 0.01 -0.05 -0.26 -0.04 2.39 2.05 1u08B1 GLN 22 HE21 0.02 0.03 -0.02 -0.04 6.97 6.96 1u08B1 GLN 22 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.61 1u08B1 MET 23 H -0.01 0.42 0.05 -0.55 8.47 8.39 1u08B1 MET 23 HA -0.01 0.06 0.34 -0.75 4.52 4.16 1u08B1 MET 23 HB2 -0.05 0.05 0.04 -0.04 2.15 2.16 1u08B1 MET 23 HB3 -0.02 -0.02 -0.13 -0.04 2.03 1.82 1u08B1 MET 23 HG2 -0.09 0.02 0.03 -0.04 2.63 2.55 1u08B1 MET 23 HG3 -0.04 -0.01 0.01 -0.04 2.56 2.48 1u08B1 MET 23 HE3 -0.04 0.01 0.04 -0.04 2.10 2.08 1u08B1 SER 24 H 0.04 0.28 -0.43 -0.55 8.46 7.81 1u08B1 SER 24 HA 0.03 0.05 0.45 -0.75 4.49 4.26 1u08B1 SER 24 HB2 0.07 0.11 0.04 -0.04 3.95 4.13 1u08B1 SER 24 HB3 0.07 0.01 0.05 -0.04 3.93 4.02 1u08B1 ALA 25 H 0.04 0.37 -0.41 -0.55 8.40 7.86 1u08B1 ALA 25 HA 0.03 0.09 0.66 -0.75 4.34 4.36 1u08B1 ALA 25 HB3 0.03 0.04 0.17 -0.04 1.41 1.61 1u08B1 LEU 26 H 0.04 0.65 0.09 -0.55 8.37 8.60 1u08B1 LEU 26 HA 0.13 0.08 0.46 -0.75 4.35 4.26 1u08B1 LEU 26 HB2 0.04 0.02 0.02 -0.04 1.64 1.67 1u08B1 LEU 26 HB3 0.02 0.03 0.01 -0.04 1.64 1.66 1u08B1 LEU 26 HG 0.01 0.04 -0.09 -0.04 1.64 1.56 1u08B1 LEU 26 HD13 0.10 -0.00 -0.01 -0.04 0.93 0.98 1u08B1 LEU 26 HD23 -0.06 0.00 -0.01 -0.04 0.89 0.78 1u08B1 ALA 27 H 0.03 0.65 -0.10 -0.55 8.40 8.43 1u08B1 ALA 27 HA 0.03 0.05 0.33 -0.75 4.34 3.99 1u08B1 ALA 27 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1u08B1 GLN 28 H 0.03 0.15 -0.68 -0.55 8.47 7.42 1u08B1 GLN 28 HA 0.01 0.08 0.59 -0.75 4.36 4.28 1u08B1 GLN 28 HB2 0.01 -0.07 0.12 -0.04 2.15 2.17 1u08B1 GLN 28 HB3 0.02 0.41 0.27 -0.04 2.02 2.68 1u08B1 GLN 28 HG2 0.01 -0.06 0.12 -0.04 2.40 2.43 1u08B1 GLN 28 HG3 -0.00 0.13 0.08 -0.04 2.39 2.56 1u08B1 GLN 28 HE21 -0.02 -0.04 -0.06 -0.04 6.97 6.81 1u08B1 GLN 28 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.59 1u08B1 GLN 29 H -0.00 0.55 -0.05 -0.55 8.47 8.42 1u08B1 GLN 29 HA -0.10 0.02 0.40 -0.75 4.36 3.92 1u08B1 GLN 29 HB2 -0.08 0.03 0.15 -0.04 2.15 2.21 1u08B1 GLN 29 HB3 -0.30 -0.04 0.07 -0.04 2.02 1.71 1u08B1 GLN 29 HG2 -0.03 0.15 0.15 -0.04 2.40 2.64 1u08B1 GLN 29 HG3 -0.03 -0.08 0.02 -0.04 2.39 2.25 1u08B1 GLN 29 HE21 -0.03 -0.03 0.01 -0.04 6.97 6.88 1u08B1 GLN 29 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.63 1u08B1 HIS 30 H 0.05 0.19 -0.60 -0.55 8.41 7.50 1u08B1 HIS 30 HA -0.04 0.19 0.88 -0.75 4.63 4.90 1u08B1 HIS 30 HB2 -0.06 0.05 -0.05 -0.04 3.26 3.17 1u08B1 HIS 30 HB3 -0.07 0.05 0.12 -0.04 3.20 3.26 1u08B1 HIS 30 HD2 -0.06 0.04 0.04 -0.04 6.97 6.94 1u08B1 HIS 30 HE1 -0.03 -0.09 -0.04 -0.04 7.75 7.55 1u08B1 GLN 31 H 0.00 0.27 -0.34 -0.55 8.47 7.85 1u08B1 GLN 31 HA 0.01 0.02 0.37 -0.75 4.36 4.01 1u08B1 GLN 31 HB2 0.00 0.10 -0.19 -0.04 2.15 2.02 1u08B1 GLN 31 HB3 0.00 -0.07 0.19 -0.04 2.02 2.10 1u08B1 GLN 31 HG2 -0.02 0.02 -0.12 -0.04 2.40 2.25 1u08B1 GLN 31 HG3 -0.01 -0.07 -0.01 -0.04 2.39 2.26 1u08B1 GLN 31 HE21 -0.00 -0.09 0.07 -0.04 6.97 6.90 1u08B1 GLN 31 HE22 -0.02 -0.01 0.03 -0.04 7.69 7.65 1u08B1 ALA 32 H 0.02 0.47 -0.01 -0.55 8.40 8.34 1u08B1 ALA 32 HA -0.01 0.27 0.72 -0.75 4.34 4.57 1u08B1 ALA 32 HB3 -0.02 -0.03 -0.23 -0.04 1.41 1.09 1u08B1 ILE 33 H -0.01 0.80 0.26 -0.55 8.25 8.75 1u08B1 ILE 33 HA 0.00 -0.00 0.46 -0.75 4.18 3.89 1u08B1 ILE 33 HB 0.00 -0.01 0.23 -0.04 1.89 2.07 1u08B1 ILE 33 HG12 -0.00 0.24 0.17 -0.04 1.49 1.85 1u08B1 ILE 33 HG13 0.00 -0.04 -0.14 -0.04 1.21 0.99 1u08B1 ILE 33 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 1u08B1 ILE 33 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 1u08B1 ASN 34 H -0.00 0.15 0.21 -0.55 8.53 8.34 1u08B1 ASN 34 HA -0.01 -0.03 0.61 -0.75 4.76 4.57 1u08B1 ASN 34 HB2 -0.01 0.06 0.09 -0.04 2.88 2.98 1u08B1 ASN 34 HB3 -0.01 0.03 0.22 -0.04 2.79 2.99 1u08B1 ASN 34 HD21 -0.09 -0.29 0.02 -0.04 7.03 6.64 1u08B1 ASN 34 HD22 -0.02 0.07 -0.01 -0.04 7.74 7.73 1u08B1 LEU 35 H 0.00 0.38 0.34 -0.55 8.37 8.54 1u08B1 LEU 35 HA 0.01 0.25 0.84 -0.75 4.35 4.69 1u08B1 LEU 35 HB2 0.03 0.16 0.08 -0.04 1.64 1.87 1u08B1 LEU 35 HB3 0.06 -0.16 0.21 -0.04 1.64 1.71 1u08B1 LEU 35 HG 0.07 0.23 0.07 -0.04 1.64 1.96 1u08B1 LEU 35 HD13 0.03 0.04 -0.27 -0.04 0.93 0.68 1u08B1 LEU 35 HD23 0.06 -0.02 -0.09 -0.04 0.89 0.80 1u08B1 SER 36 H -0.01 -0.06 -0.02 -0.55 8.46 7.82 1u08B1 SER 36 HA 0.04 0.17 0.61 -0.75 4.49 4.56 1u08B1 SER 36 HB2 -0.06 -0.03 -0.22 -0.04 3.95 3.60 1u08B1 SER 36 HB3 -0.02 0.02 -0.40 -0.04 3.93 3.49 1u08B1 GLN 37 H -0.07 0.03 -0.08 -0.55 8.47 7.80 1u08B1 GLN 37 HA 0.07 -0.02 0.38 -0.75 4.36 4.04 1u08B1 GLN 37 HB2 -0.44 0.07 0.06 -0.04 2.15 1.80 1u08B1 GLN 37 HB3 -1.26 0.01 -0.05 -0.04 2.02 0.69 1u08B1 GLN 37 HG2 0.10 0.01 -0.00 -0.04 2.40 2.46 1u08B1 GLN 37 HG3 -0.03 -0.08 0.01 -0.04 2.39 2.26 1u08B1 GLN 37 HE21 0.16 0.03 -0.01 -0.04 6.97 7.10 1u08B1 GLN 37 HE22 -0.26 0.03 -0.02 -0.04 7.69 7.40 1u08B1 GLY 38 H 0.28 0.07 0.10 -0.55 8.43 8.33 1u08B1 GLY 38 HA2 0.45 0.15 0.37 -0.51 4.01 4.47 1u08B1 GLY 38 HA3 0.60 -0.06 0.36 -0.51 4.01 4.40 1u08B1 PHE 39 H -0.39 0.52 -0.45 -0.55 8.34 7.47 1u08B1 PHE 39 HA 0.05 0.07 0.59 -0.75 4.62 4.58 1u08B1 PHE 39 HB2 0.03 0.01 0.05 -0.04 3.15 3.19 1u08B1 PHE 39 HB3 0.12 -0.03 -0.11 -0.04 3.06 3.00 1u08B1 PHE 39 HD2 0.06 0.15 -0.26 -0.04 7.28 7.19 1u08B1 PHE 39 HE2 0.07 0.01 -0.07 -0.04 7.38 7.34 1u08B1 PHE 39 HZ 0.06 0.01 -0.06 -0.04 7.32 7.30 1u08B1 PRO 40 HA -0.42 0.58 0.61 -0.51 4.44 4.70 1u08B1 PRO 40 HB2 -0.76 0.21 0.08 -0.04 2.28 1.77 1u08B1 PRO 40 HB3 -1.90 -0.01 0.08 -0.04 2.02 0.15 1u08B1 PRO 40 HG2 -0.01 -0.00 0.09 -0.04 2.03 2.06 1u08B1 PRO 40 HG3 -0.16 0.03 0.09 -0.04 2.03 1.95 1u08B1 PRO 40 HD2 0.08 0.04 0.14 -0.04 3.68 3.90 1u08B1 PRO 40 HD3 0.13 0.05 0.22 -0.04 3.65 4.02 1u08B1 ASP 41 H -0.34 0.14 0.22 -0.55 8.40 7.88 1u08B1 ASP 41 HA 0.01 0.21 0.85 -0.75 4.63 4.95 1u08B1 ASP 41 HB2 0.03 -0.00 0.23 -0.04 2.71 2.92 1u08B1 ASP 41 HB3 -0.04 0.12 0.07 -0.04 2.70 2.81 1u08B1 PHE 42 H -0.63 0.16 -0.02 -0.55 8.34 7.30 1u08B1 PHE 42 HA 0.04 0.14 0.74 -0.75 4.62 4.78 1u08B1 PHE 42 HB2 0.02 0.04 0.11 -0.04 3.15 3.28 1u08B1 PHE 42 HB3 0.02 -0.07 -0.01 -0.04 3.06 2.96 1u08B1 PHE 42 HD2 -0.03 0.07 -0.36 -0.04 7.28 6.92 1u08B1 PHE 42 HE2 -0.38 0.02 -0.29 -0.04 7.38 6.69 1u08B1 PHE 42 HZ 0.03 0.01 -0.08 -0.04 7.32 7.24 1u08B1 ASP 43 H 0.23 0.07 0.12 -0.55 8.40 8.27 1u08B1 ASP 43 HA 0.10 0.27 0.87 -0.75 4.63 5.11 1u08B1 ASP 43 HB2 0.10 -0.04 0.05 -0.04 2.71 2.78 1u08B1 ASP 43 HB3 0.10 0.07 0.02 -0.04 2.70 2.84 1u08B1 GLY 44 H 0.04 0.03 0.10 -0.55 8.43 8.06 1u08B1 GLY 44 HA2 0.30 0.14 0.49 -0.51 4.01 4.43 1u08B1 GLY 44 HA3 0.01 0.15 0.32 -0.51 4.01 3.98 1u08B1 PRO 45 HA 0.06 0.09 0.48 -0.51 4.44 4.56 1u08B1 PRO 45 HB2 -0.03 -0.21 0.11 -0.04 2.28 2.10 1u08B1 PRO 45 HB3 0.07 0.08 0.13 -0.04 2.02 2.25 1u08B1 PRO 45 HG2 -0.02 0.06 0.10 -0.04 2.03 2.13 1u08B1 PRO 45 HG3 0.19 0.12 0.10 -0.04 2.03 2.39 1u08B1 PRO 45 HD2 -0.12 0.03 0.21 -0.04 3.68 3.76 1u08B1 PRO 45 HD3 0.12 0.30 0.21 -0.04 3.65 4.24 1u08B1 ARG 46 H 0.05 0.23 0.20 -0.55 8.46 8.39 1u08B1 ARG 46 HA 0.02 0.13 0.57 -0.75 4.34 4.32 1u08B1 ARG 46 HB2 0.04 0.01 0.03 -0.04 1.90 1.94 1u08B1 ARG 46 HB3 0.04 0.07 0.10 -0.04 1.80 1.97 1u08B1 ARG 46 HG2 0.04 -0.07 0.19 -0.04 1.67 1.79 1u08B1 ARG 46 HG3 0.04 0.03 0.03 -0.04 1.67 1.73 1u08B1 ARG 46 HD2 0.04 0.05 0.02 -0.04 3.22 3.29 1u08B1 ARG 46 HD3 0.03 0.03 0.03 -0.04 3.22 3.27 1u08B1 TYR 47 H 0.12 0.11 -0.21 -0.55 8.29 7.76 1u08B1 TYR 47 HA -0.02 0.13 0.41 -0.75 4.56 4.32 1u08B1 TYR 47 HB2 -0.03 0.05 0.07 -0.04 3.06 3.11 1u08B1 TYR 47 HB3 -0.06 -0.02 0.04 -0.04 2.98 2.90 1u08B1 TYR 47 HD2 -0.08 -0.01 -0.09 -0.04 7.15 6.94 1u08B1 TYR 47 HE2 -0.07 0.02 -0.21 -0.04 6.85 6.55 1u08B1 LEU 48 H -0.04 0.16 -0.30 -0.55 8.37 7.65 1u08B1 LEU 48 HA -0.22 0.09 0.34 -0.75 4.35 3.81 1u08B1 LEU 48 HB2 -0.25 -0.00 0.09 -0.04 1.64 1.43 1u08B1 LEU 48 HB3 -0.30 0.09 -0.04 -0.04 1.64 1.36 1u08B1 LEU 48 HG -0.49 0.01 -0.04 -0.04 1.64 1.08 1u08B1 LEU 48 HD13 -0.66 0.01 -0.04 -0.04 0.93 0.19 1u08B1 LEU 48 HD23 0.06 -0.01 -0.17 -0.04 0.89 0.73 1u08B1 GLN 49 H -0.02 0.27 -0.22 -0.55 8.47 7.95 1u08B1 GLN 49 HA 0.43 0.03 0.36 -0.75 4.36 4.42 1u08B1 GLN 49 HB2 0.07 0.09 0.07 -0.04 2.15 2.35 1u08B1 GLN 49 HB3 0.18 -0.01 0.04 -0.04 2.02 2.19 1u08B1 GLN 49 HG2 0.05 -0.04 -0.03 -0.04 2.40 2.35 1u08B1 GLN 49 HG3 0.01 0.18 0.07 -0.04 2.39 2.60 1u08B1 GLN 49 HE21 0.07 0.00 -0.05 -0.04 6.97 6.96 1u08B1 GLN 49 HE22 0.01 -0.04 -0.08 -0.04 7.69 7.55 1u08B1 GLU 50 H -0.04 0.65 -0.27 -0.55 8.60 8.39 1u08B1 GLU 50 HA -0.01 0.02 0.44 -0.75 4.29 3.99 1u08B1 GLU 50 HB2 -0.13 0.09 0.18 -0.04 2.09 2.19 1u08B1 GLU 50 HB3 -0.07 -0.04 0.02 -0.04 1.99 1.86 1u08B1 GLU 50 HG2 0.00 -0.04 0.02 -0.04 2.34 2.28 1u08B1 GLU 50 HG3 0.01 0.19 0.08 -0.04 2.34 2.57 1u08B1 ARG 51 H -0.24 0.50 -0.17 -0.55 8.46 8.01 1u08B1 ARG 51 HA -0.19 0.05 0.50 -0.75 4.34 3.95 1u08B1 ARG 51 HB2 -0.19 0.07 0.16 -0.04 1.90 1.90 1u08B1 ARG 51 HB3 -0.06 -0.05 0.07 -0.04 1.80 1.71 1u08B1 ARG 51 HG2 -1.08 0.30 0.07 -0.04 1.67 0.91 1u08B1 ARG 51 HG3 -0.62 -0.05 -0.01 -0.04 1.67 0.95 1u08B1 ARG 51 HD2 -0.36 -0.02 -0.08 -0.04 3.22 2.71 1u08B1 ARG 51 HD3 -0.40 0.01 -0.04 -0.04 3.22 2.75 1u08B1 LEU 52 H 0.05 0.45 -0.29 -0.55 8.37 8.04 1u08B1 LEU 52 HA 0.05 0.03 0.35 -0.75 4.35 4.02 1u08B1 LEU 52 HB2 0.04 0.00 0.06 -0.04 1.64 1.70 1u08B1 LEU 52 HB3 0.07 0.22 0.17 -0.04 1.64 2.06 1u08B1 LEU 52 HG -0.13 0.00 -0.33 -0.04 1.64 1.14 1u08B1 LEU 52 HD13 -0.33 -0.02 -0.16 -0.04 0.93 0.38 1u08B1 LEU 52 HD23 -0.51 0.01 -0.04 -0.04 0.89 0.30 1u08B1 ALA 53 H 0.01 0.47 -0.09 -0.55 8.40 8.25 1u08B1 ALA 53 HA -0.03 0.01 0.38 -0.75 4.34 3.95 1u08B1 ALA 53 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 1u08B1 HIS 54 H 0.02 0.37 -0.40 -0.55 8.41 7.86 1u08B1 HIS 54 HA -0.10 0.04 0.43 -0.75 4.63 4.24 1u08B1 HIS 54 HB2 -0.16 0.04 0.11 -0.04 3.26 3.21 1u08B1 HIS 54 HB3 -0.29 0.10 0.20 -0.04 3.20 3.16 1u08B1 HIS 54 HD2 -0.10 0.00 0.00 -0.04 6.97 6.83 1u08B1 HIS 54 HE1 -0.18 -0.01 -0.06 -0.04 7.75 7.46 1u08B1 HIS 55 H -0.04 0.56 -0.09 -0.55 8.41 8.30 1u08B1 HIS 55 HA -0.16 0.02 0.47 -0.75 4.63 4.21 1u08B1 HIS 55 HB2 -0.03 0.12 0.20 -0.04 3.26 3.51 1u08B1 HIS 55 HB3 -0.04 -0.04 0.09 -0.04 3.20 3.16 1u08B1 HIS 55 HD2 0.01 0.04 -0.17 -0.04 6.97 6.80 1u08B1 HIS 55 HE1 0.09 -0.00 -0.02 -0.04 7.75 7.77 1u08B1 VAL 56 H -0.02 0.48 -0.22 -0.55 8.24 7.94 1u08B1 VAL 56 HA -0.04 0.02 0.32 -0.75 4.13 3.68 1u08B1 VAL 56 HB -0.05 0.11 0.11 -0.04 2.12 2.25 1u08B1 VAL 56 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 1u08B1 VAL 56 HG23 -0.06 0.07 -0.01 -0.04 0.95 0.91 1u08B1 ALA 57 H -0.09 0.49 -0.22 -0.55 8.40 8.03 1u08B1 ALA 57 HA -0.07 0.03 0.41 -0.75 4.34 3.96 1u08B1 ALA 57 HB3 -0.10 0.02 0.12 -0.04 1.41 1.42 1u08B1 GLN 58 H -0.21 0.45 -0.15 -0.55 8.47 8.01 1u08B1 GLN 58 HA -0.12 0.06 0.48 -0.75 4.36 4.03 1u08B1 GLN 58 HB2 -0.33 0.12 0.15 -0.04 2.15 2.06 1u08B1 GLN 58 HB3 -0.08 -0.07 0.02 -0.04 2.02 1.86 1u08B1 GLN 58 HG2 -0.08 -0.01 0.09 -0.04 2.40 2.36 1u08B1 GLN 58 HG3 -0.22 0.00 0.03 -0.04 2.39 2.17 1u08B1 GLN 58 HE21 0.10 -0.03 -0.01 -0.04 6.97 7.00 1u08B1 GLN 58 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 1u08B1 GLY 59 H -0.07 0.30 -0.87 -0.55 8.43 7.25 1u08B1 GLY 59 HA2 -0.04 0.09 0.27 -0.51 4.01 3.82 1u08B1 GLY 59 HA3 -0.04 0.08 0.53 -0.51 4.01 4.07 1u08B1 ALA 60 H -0.01 0.42 -0.12 -0.55 8.40 8.14 1u08B1 ALA 60 HA -0.01 0.06 0.47 -0.75 4.34 4.10 1u08B1 ALA 60 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 1u08B1 ASN 61 H -0.04 0.70 -0.03 -0.55 8.53 8.61 1u08B1 ASN 61 HA -0.05 0.14 0.94 -0.75 4.76 5.03 1u08B1 ASN 61 HB2 -0.05 0.07 0.00 -0.04 2.88 2.86 1u08B1 ASN 61 HB3 -0.06 -0.04 0.14 -0.04 2.79 2.78 1u08B1 ASN 61 HD21 -0.05 0.41 0.11 -0.04 7.03 7.46 1u08B1 ASN 61 HD22 -0.04 0.03 -0.05 -0.04 7.74 7.64 1u08B1 GLN 62 H -0.03 0.08 -0.00 -0.55 8.47 7.97 1u08B1 GLN 62 HA -0.16 0.17 0.81 -0.75 4.36 4.43 1u08B1 GLN 62 HB2 -0.01 0.04 0.05 -0.04 2.15 2.19 1u08B1 GLN 62 HB3 -0.06 -0.06 0.15 -0.04 2.02 2.02 1u08B1 GLN 62 HG2 -0.04 0.00 0.03 -0.04 2.40 2.35 1u08B1 GLN 62 HG3 -0.04 0.02 0.03 -0.04 2.39 2.36 1u08B1 GLN 62 HE21 -0.07 0.02 -0.06 -0.04 6.97 6.81 1u08B1 GLN 62 HE22 -0.05 0.02 -0.06 -0.04 7.69 7.55 1u08B1 TYR 63 H -0.19 0.08 0.11 -0.55 8.29 7.74 1u08B1 TYR 63 HA 0.06 -0.02 0.29 -0.75 4.56 4.14 1u08B1 TYR 63 HB2 0.08 -0.05 0.06 -0.04 3.06 3.11 1u08B1 TYR 63 HB3 0.22 0.17 -0.02 -0.04 2.98 3.30 1u08B1 TYR 63 HD2 0.07 -0.02 0.02 -0.04 7.15 7.18 1u08B1 TYR 63 HE2 -0.02 0.02 0.01 -0.04 6.85 6.82 1u08B1 ALA 64 H 0.20 0.06 0.13 -0.55 8.40 8.23 1u08B1 ALA 64 HA 0.05 0.12 0.68 -0.75 4.34 4.45 1u08B1 ALA 64 HB3 0.03 -0.04 0.11 -0.04 1.41 1.46 1u08B1 PRO 65 HA -0.02 0.11 0.47 -0.51 4.44 4.48 1u08B1 PRO 65 HB2 -0.04 0.09 -0.03 -0.04 2.28 2.26 1u08B1 PRO 65 HB3 -0.03 0.05 0.11 -0.04 2.02 2.12 1u08B1 PRO 65 HG2 -0.01 -0.05 0.09 -0.04 2.03 2.01 1u08B1 PRO 65 HG3 0.01 0.10 0.05 -0.04 2.03 2.15 1u08B1 PRO 65 HD2 -0.01 -0.04 -0.05 -0.04 3.68 3.53 1u08B1 PRO 65 HD3 0.01 0.16 0.18 -0.04 3.65 3.96 1u08B1 MET 66 H -0.23 0.12 0.17 -0.55 8.47 7.98 1u08B1 MET 66 HA -0.62 0.28 0.44 -0.75 4.52 3.87 1u08B1 MET 66 HB2 -0.89 -0.02 0.16 -0.04 2.15 1.36 1u08B1 MET 66 HB3 -0.26 -0.09 0.15 -0.04 2.03 1.79 1u08B1 MET 66 HG2 -0.56 0.34 0.22 -0.04 2.63 2.59 1u08B1 MET 66 HG3 -0.39 -0.04 0.10 -0.04 2.56 2.18 1u08B1 MET 66 HE3 -0.08 -0.01 -0.05 -0.04 2.10 1.92 1u08B1 THR 67 H -0.10 0.01 -0.17 -0.55 8.28 7.47 1u08B1 THR 67 HA -0.07 0.17 0.64 -0.75 4.39 4.37 1u08B1 THR 67 HB -0.05 0.14 0.18 -0.04 4.32 4.55 1u08B1 THR 67 HG23 -0.04 -0.00 0.02 -0.04 1.22 1.15 1u08B1 GLY 68 H -0.06 0.27 -0.50 -0.55 8.43 7.59 1u08B1 GLY 68 HA2 -0.02 0.00 0.28 -0.51 4.01 3.77 1u08B1 GLY 68 HA3 -0.03 0.12 0.84 -0.51 4.01 4.43 1u08B1 VAL 69 H -0.01 0.12 0.12 -0.55 8.24 7.91 1u08B1 VAL 69 HA -0.02 0.09 0.49 -0.75 4.13 3.93 1u08B1 VAL 69 HB -0.04 -0.05 0.09 -0.04 2.12 2.09 1u08B1 VAL 69 HG13 -0.05 -0.05 -0.04 -0.04 0.97 0.79 1u08B1 VAL 69 HG23 -0.03 0.05 0.12 -0.04 0.95 1.05 1u08B1 GLN 70 H -0.02 0.18 0.23 -0.55 8.47 8.31 1u08B1 GLN 70 HA -0.02 0.17 0.37 -0.75 4.36 4.12 1u08B1 GLN 70 HB2 -0.01 0.08 0.17 -0.04 2.15 2.35 1u08B1 GLN 70 HB3 -0.01 -0.07 0.15 -0.04 2.02 2.04 1u08B1 GLN 70 HG2 -0.01 0.03 -0.03 -0.04 2.40 2.36 1u08B1 GLN 70 HG3 -0.01 -0.04 -0.20 -0.04 2.39 2.10 1u08B1 GLN 70 HE21 -0.01 0.01 -0.05 -0.04 6.97 6.88 1u08B1 GLN 70 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.57 1u08B1 ALA 71 H -0.02 0.12 -0.08 -0.55 8.40 7.87 1u08B1 ALA 71 HA -0.02 0.09 0.37 -0.75 4.34 4.03 1u08B1 ALA 71 HB3 -0.02 0.03 0.03 -0.04 1.41 1.40 1u08B1 LEU 72 H -0.03 0.11 -0.48 -0.55 8.37 7.42 1u08B1 LEU 72 HA -0.03 0.06 0.43 -0.75 4.35 4.06 1u08B1 LEU 72 HB2 -0.04 -0.03 -0.01 -0.04 1.64 1.53 1u08B1 LEU 72 HB3 -0.01 0.15 0.05 -0.04 1.64 1.78 1u08B1 LEU 72 HG 0.06 0.02 -0.25 -0.04 1.64 1.43 1u08B1 LEU 72 HD13 -0.06 0.00 -0.10 -0.04 0.93 0.73 1u08B1 LEU 72 HD23 0.07 -0.01 -0.01 -0.04 0.89 0.90 1u08B1 ARG 73 H -0.03 0.55 -0.08 -0.55 8.46 8.35 1u08B1 ARG 73 HA -0.09 0.01 0.36 -0.75 4.34 3.86 1u08B1 ARG 73 HB2 -0.04 0.02 0.07 -0.04 1.90 1.91 1u08B1 ARG 73 HB3 -0.05 0.12 0.04 -0.04 1.80 1.87 1u08B1 ARG 73 HG2 -0.06 -0.11 -0.14 -0.04 1.67 1.32 1u08B1 ARG 73 HG3 -0.04 -0.08 -0.16 -0.04 1.67 1.35 1u08B1 ARG 73 HD2 -0.04 0.22 0.06 -0.04 3.22 3.42 1u08B1 ARG 73 HD3 -0.04 0.27 -0.05 -0.04 3.22 3.36 1u08B1 GLU 74 H -0.03 0.57 -0.20 -0.55 8.60 8.39 1u08B1 GLU 74 HA -0.04 0.00 0.49 -0.75 4.29 3.99 1u08B1 GLU 74 HB2 -0.02 0.08 0.08 -0.04 2.09 2.19 1u08B1 GLU 74 HB3 -0.02 -0.02 0.02 -0.04 1.99 1.93 1u08B1 GLU 74 HG2 -0.02 -0.09 -0.01 -0.04 2.34 2.18 1u08B1 GLU 74 HG3 -0.02 0.21 0.03 -0.04 2.34 2.51 1u08B1 ALA 75 H -0.03 0.45 -0.21 -0.55 8.40 8.07 1u08B1 ALA 75 HA -0.01 0.04 0.43 -0.75 4.34 4.05 1u08B1 ALA 75 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 1u08B1 ILE 76 H -0.07 0.48 -0.30 -0.55 8.25 7.82 1u08B1 ILE 76 HA -0.06 0.01 0.42 -0.75 4.18 3.80 1u08B1 ILE 76 HB -0.23 0.16 0.08 -0.04 1.89 1.86 1u08B1 ILE 76 HG12 -0.24 -0.08 -0.09 -0.04 1.49 1.04 1u08B1 ILE 76 HG13 -0.05 0.20 -0.02 -0.04 1.21 1.30 1u08B1 ILE 76 HG23 -0.60 -0.02 -0.21 -0.04 0.93 0.06 1u08B1 ILE 76 HD13 -0.50 -0.04 -0.21 -0.04 0.88 0.09 1u08B1 ALA 77 H -0.08 0.41 -0.26 -0.55 8.40 7.93 1u08B1 ALA 77 HA -0.10 0.02 0.37 -0.75 4.34 3.87 1u08B1 ALA 77 HB3 -0.06 0.07 0.08 -0.04 1.41 1.46 1u08B1 GLN 78 H -0.04 0.48 -0.19 -0.55 8.47 8.17 1u08B1 GLN 78 HA -0.04 0.02 0.39 -0.75 4.36 3.98 1u08B1 GLN 78 HB2 -0.01 0.12 0.12 -0.04 2.15 2.35 1u08B1 GLN 78 HB3 -0.00 -0.02 -0.01 -0.04 2.02 1.94 1u08B1 GLN 78 HG2 -0.02 0.14 0.07 -0.04 2.40 2.55 1u08B1 GLN 78 HG3 -0.01 -0.02 0.01 -0.04 2.39 2.33 1u08B1 GLN 78 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.86 1u08B1 GLN 78 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.59 1u08B1 LYS 79 H -0.01 0.42 -0.26 -0.55 8.42 8.02 1u08B1 LYS 79 HA 0.06 0.04 0.44 -0.75 4.32 4.10 1u08B1 LYS 79 HB2 0.09 0.06 0.13 -0.04 1.87 2.11 1u08B1 LYS 79 HB3 0.02 0.09 0.15 -0.04 1.79 2.01 1u08B1 LYS 79 HG2 -0.09 -0.02 -0.23 -0.04 1.46 1.08 1u08B1 LYS 79 HG3 0.06 0.01 0.05 -0.04 1.46 1.54 1u08B1 LYS 79 HD2 0.17 0.01 -0.02 -0.04 1.69 1.81 1u08B1 LYS 79 HD3 0.11 -0.02 -0.05 -0.04 1.68 1.68 1u08B1 LYS 79 HE2 -0.14 -0.00 -0.07 -0.04 2.99 2.73 1u08B1 LYS 79 HE3 -0.62 0.02 -0.02 -0.04 2.99 2.33 1u08B1 THR 80 H -0.06 0.56 -0.22 -0.55 8.28 8.01 1u08B1 THR 80 HA -0.10 -0.05 0.38 -0.75 4.39 3.87 1u08B1 THR 80 HB -0.18 0.20 0.18 -0.04 4.32 4.48 1u08B1 THR 80 HG23 -0.10 -0.01 -0.05 -0.04 1.22 1.01 1u08B1 GLU 81 H -0.11 0.40 -0.21 -0.55 8.60 8.13 1u08B1 GLU 81 HA -0.12 0.10 0.27 -0.75 4.29 3.78 1u08B1 GLU 81 HB2 -0.10 0.08 0.06 -0.04 2.09 2.10 1u08B1 GLU 81 HB3 -0.05 0.07 0.06 -0.04 1.99 2.03 1u08B1 GLU 81 HG2 -0.05 -0.10 -0.42 -0.04 2.34 1.73 1u08B1 GLU 81 HG3 -0.04 -0.05 -0.13 -0.04 2.34 2.08 1u08B1 ARG 82 H -0.04 0.57 -0.10 -0.55 8.46 8.34 1u08B1 ARG 82 HA -0.01 -0.00 0.37 -0.75 4.34 3.95 1u08B1 ARG 82 HB2 0.04 0.08 0.17 -0.04 1.90 2.15 1u08B1 ARG 82 HB3 0.03 -0.05 0.03 -0.04 1.80 1.76 1u08B1 ARG 82 HG2 0.01 -0.07 0.03 -0.04 1.67 1.59 1u08B1 ARG 82 HG3 0.00 0.27 0.10 -0.04 1.67 1.99 1u08B1 ARG 82 HD2 0.02 -0.05 -0.05 -0.04 3.22 3.11 1u08B1 ARG 82 HD3 0.07 0.00 -0.01 -0.04 3.22 3.24 1u08B1 LEU 83 H -0.16 0.51 -0.15 -0.55 8.37 8.02 1u08B1 LEU 83 HA -0.13 0.06 0.51 -0.75 4.35 4.04 1u08B1 LEU 83 HB2 -0.72 0.07 0.16 -0.04 1.64 1.11 1u08B1 LEU 83 HB3 -1.27 -0.06 -0.04 -0.04 1.64 0.23 1u08B1 LEU 83 HG -0.07 0.03 0.04 -0.04 1.64 1.60 1u08B1 LEU 83 HD13 -0.41 -0.03 -0.07 -0.04 0.93 0.38 1u08B1 LEU 83 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 1u08B1 TYR 84 H -0.20 0.70 0.03 -0.55 8.29 8.26 1u08B1 TYR 84 HA 0.06 0.20 0.92 -0.75 4.56 4.99 1u08B1 TYR 84 HB2 0.16 0.11 0.00 -0.04 3.06 3.29 1u08B1 TYR 84 HB3 0.13 -0.03 -0.08 -0.04 2.98 2.96 1u08B1 TYR 84 HD2 0.05 0.11 -0.09 -0.04 7.15 7.18 1u08B1 TYR 84 HE2 0.08 0.03 -0.07 -0.04 6.85 6.85 1u08B1 GLY 85 H 0.04 0.40 -0.21 -0.55 8.43 8.12 1u08B1 GLY 85 HA2 0.05 0.07 0.32 -0.51 4.01 3.93 1u08B1 GLY 85 HA3 0.08 -0.00 0.37 -0.51 4.01 3.95 1u08B1 TYR 86 H 0.08 0.27 -0.21 -0.55 8.29 7.88 1u08B1 TYR 86 HA 0.01 0.06 0.64 -0.75 4.56 4.52 1u08B1 TYR 86 HB2 0.00 -0.03 0.01 -0.04 3.06 2.99 1u08B1 TYR 86 HB3 0.02 0.15 -0.30 -0.04 2.98 2.81 1u08B1 TYR 86 HD2 0.05 0.05 -0.25 -0.04 7.15 6.96 1u08B1 TYR 86 HE2 0.02 -0.10 -0.16 -0.04 6.85 6.57 1u08B1 GLN 87 H 0.05 0.16 0.04 -0.55 8.47 8.18 1u08B1 GLN 87 HA -0.30 0.29 1.02 -0.75 4.36 4.62 1u08B1 GLN 87 HB2 -0.05 -0.02 -0.06 -0.04 2.15 1.98 1u08B1 GLN 87 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.02 1u08B1 GLN 87 HG2 -0.05 0.11 -0.19 -0.04 2.40 2.23 1u08B1 GLN 87 HG3 -0.09 0.09 -0.09 -0.04 2.39 2.25 1u08B1 GLN 87 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 1u08B1 GLN 87 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.57 1u08B1 PRO 88 HA 0.10 0.06 0.37 -0.51 4.44 4.47 1u08B1 PRO 88 HB2 -0.05 -0.02 -0.19 -0.04 2.28 1.98 1u08B1 PRO 88 HB3 0.05 0.05 -0.02 -0.04 2.02 2.06 1u08B1 PRO 88 HG2 -0.17 0.01 -0.02 -0.04 2.03 1.80 1u08B1 PRO 88 HG3 -0.54 0.08 -0.09 -0.04 2.03 1.45 1u08B1 PRO 88 HD2 -0.21 0.06 0.22 -0.04 3.68 3.71 1u08B1 PRO 88 HD3 -0.60 0.39 0.22 -0.04 3.65 3.62 1u08B1 ASP 89 H 0.04 0.14 0.14 -0.55 8.40 8.18 1u08B1 ASP 89 HA -0.00 0.16 0.67 -0.75 4.63 4.71 1u08B1 ASP 89 HB2 0.02 0.13 0.14 -0.04 2.71 2.97 1u08B1 ASP 89 HB3 0.02 -0.08 0.22 -0.04 2.70 2.81 1u08B1 ALA 90 H -0.02 0.23 0.15 -0.55 8.40 8.22 1u08B1 ALA 90 HA -0.04 0.13 0.26 -0.75 4.34 3.94 1u08B1 ALA 90 HB3 -0.03 0.01 -0.05 -0.04 1.41 1.30 1u08B1 ASP 91 H -0.01 0.00 -0.20 -0.55 8.40 7.65 1u08B1 ASP 91 HA -0.02 0.21 0.68 -0.75 4.63 4.75 1u08B1 ASP 91 HB2 -0.00 -0.04 0.05 -0.04 2.71 2.67 1u08B1 ASP 91 HB3 -0.01 0.06 0.02 -0.04 2.70 2.74 1u08B1 SER 92 H -0.00 -0.06 -0.13 -0.55 8.46 7.72 1u08B1 SER 92 HA -0.00 0.33 1.02 -0.75 4.49 5.07 1u08B1 SER 92 HB2 0.01 0.03 0.09 -0.04 3.95 4.04 1u08B1 SER 92 HB3 0.01 -0.02 -0.02 -0.04 3.93 3.85 1u08B1 ASP 93 H 0.00 0.51 0.13 -0.55 8.40 8.50 1u08B1 ASP 93 HA 0.02 0.32 0.91 -0.75 4.63 5.13 1u08B1 ASP 93 HB2 0.03 -0.01 0.06 -0.04 2.71 2.74 1u08B1 ASP 93 HB3 0.06 0.06 0.15 -0.04 2.70 2.93 1u08B1 ILE 94 H -0.02 0.16 -0.15 -0.55 8.25 7.69 1u08B1 ILE 94 HA 0.01 0.37 1.17 -0.75 4.18 4.97 1u08B1 ILE 94 HB -0.06 0.06 0.07 -0.04 1.89 1.92 1u08B1 ILE 94 HG12 -0.03 0.05 -0.21 -0.04 1.49 1.26 1u08B1 ILE 94 HG13 -0.03 -0.11 -0.41 -0.04 1.21 0.62 1u08B1 ILE 94 HG23 -0.15 -0.02 -0.15 -0.04 0.93 0.57 1u08B1 ILE 94 HD13 -0.10 -0.01 -0.18 -0.04 0.88 0.54 1u08B1 THR 95 H 0.02 0.39 0.26 -0.55 8.28 8.40 1u08B1 THR 95 HA -0.07 0.39 1.04 -0.75 4.39 5.00 1u08B1 THR 95 HB -0.06 -0.14 0.06 -0.04 4.32 4.13 1u08B1 THR 95 HG23 -0.24 0.02 -0.15 -0.04 1.22 0.81 1u08B1 VAL 96 H -0.07 0.59 0.17 -0.55 8.24 8.38 1u08B1 VAL 96 HA 0.08 0.12 0.80 -0.75 4.13 4.38 1u08B1 VAL 96 HB -0.01 -0.00 0.05 -0.04 2.12 2.12 1u08B1 VAL 96 HG13 0.12 -0.00 -0.04 -0.04 0.97 1.01 1u08B1 VAL 96 HG23 0.04 0.00 -0.01 -0.04 0.95 0.94 1u08B1 THR 97 H 0.05 0.51 0.21 -0.55 8.28 8.49 1u08B1 THR 97 HA -0.05 0.27 0.70 -0.75 4.39 4.56 1u08B1 THR 97 HB 0.03 -0.05 -0.20 -0.04 4.32 4.05 1u08B1 THR 97 HG23 -0.16 0.05 -0.43 -0.04 1.22 0.65 1u08B1 ALA 98 H 0.10 0.23 -0.01 -0.55 8.40 8.17 1u08B1 ALA 98 HA 0.08 0.25 0.57 -0.75 4.34 4.48 1u08B1 ALA 98 HB3 0.07 0.03 0.17 -0.04 1.41 1.64 1u08B1 GLY 99 H 0.08 0.37 -0.10 -0.55 8.43 8.24 1u08B1 GLY 99 HA2 0.05 -0.10 0.01 -0.51 4.01 3.47 1u08B1 GLY 99 HA3 0.05 0.23 0.64 -0.51 4.01 4.41 1u08B1 ALA 100 H -0.04 0.14 0.09 -0.55 8.40 8.04 1u08B1 ALA 100 HA -0.09 0.16 0.47 -0.75 4.34 4.12 1u08B1 ALA 100 HB3 -0.14 0.03 -0.03 -0.04 1.41 1.22 1u08B1 THR 101 H 0.02 0.05 -0.21 -0.55 8.28 7.60 1u08B1 THR 101 HA 0.11 0.05 0.27 -0.75 4.39 4.06 1u08B1 THR 101 HB 0.05 0.08 -0.01 -0.04 4.32 4.40 1u08B1 THR 101 HG23 0.08 0.03 -0.11 -0.04 1.22 1.17 1u08B1 GLU 102 H 0.05 0.20 -0.51 -0.55 8.60 7.80 1u08B1 GLU 102 HA 0.11 0.11 0.34 -0.75 4.29 4.09 1u08B1 GLU 102 HB2 0.06 0.11 -0.06 -0.04 2.09 2.16 1u08B1 GLU 102 HB3 0.07 -0.04 -0.23 -0.04 1.99 1.75 1u08B1 GLU 102 HG2 0.14 -0.02 -0.04 -0.04 2.34 2.38 1u08B1 GLU 102 HG3 0.07 0.09 -0.05 -0.04 2.34 2.41 1u08B1 ALA 103 H 0.03 0.22 -0.44 -0.55 8.40 7.67 1u08B1 ALA 103 HA 0.02 0.10 0.33 -0.75 4.34 4.04 1u08B1 ALA 103 HB3 -0.04 0.01 -0.05 -0.04 1.41 1.30 1u08B1 LEU 104 H 0.07 0.52 -0.20 -0.55 8.37 8.21 1u08B1 LEU 104 HA 0.05 0.04 0.35 -0.75 4.35 4.03 1u08B1 LEU 104 HB2 0.17 0.14 0.08 -0.04 1.64 1.98 1u08B1 LEU 104 HB3 0.22 -0.01 -0.09 -0.04 1.64 1.71 1u08B1 LEU 104 HG 0.05 0.06 -0.06 -0.04 1.64 1.65 1u08B1 LEU 104 HD13 0.23 -0.05 -0.14 -0.04 0.93 0.93 1u08B1 LEU 104 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 1u08B1 TYR 105 H 0.22 0.47 -0.13 -0.55 8.29 8.30 1u08B1 TYR 105 HA 0.06 0.03 0.36 -0.75 4.56 4.26 1u08B1 TYR 105 HB2 0.05 -0.02 0.05 -0.04 3.06 3.11 1u08B1 TYR 105 HB3 0.05 0.03 0.06 -0.04 2.98 3.08 1u08B1 TYR 105 HD2 0.04 -0.01 -0.23 -0.04 7.15 6.92 1u08B1 TYR 105 HE2 0.03 0.03 -0.07 -0.04 6.85 6.80 1u08B1 ALA 106 H 0.18 0.52 -0.31 -0.55 8.40 8.23 1u08B1 ALA 106 HA 0.14 0.07 0.42 -0.75 4.34 4.21 1u08B1 ALA 106 HB3 0.12 0.01 0.06 -0.04 1.41 1.56 1u08B1 ALA 107 H 0.02 0.62 -0.13 -0.55 8.40 8.37 1u08B1 ALA 107 HA -0.04 0.05 0.35 -0.75 4.34 3.94 1u08B1 ALA 107 HB3 -0.03 -0.02 0.02 -0.04 1.41 1.34 1u08B1 ILE 108 H -0.04 0.60 -0.18 -0.55 8.25 8.08 1u08B1 ILE 108 HA -0.05 0.00 0.30 -0.75 4.18 3.67 1u08B1 ILE 108 HB -0.11 0.07 0.06 -0.04 1.89 1.87 1u08B1 ILE 108 HG12 -0.02 -0.04 -0.08 -0.04 1.49 1.31 1u08B1 ILE 108 HG13 -0.01 0.05 0.01 -0.04 1.21 1.23 1u08B1 ILE 108 HG23 -0.08 -0.00 -0.36 -0.04 0.93 0.45 1u08B1 ILE 108 HD13 0.08 -0.03 -0.11 -0.04 0.88 0.78 1u08B1 THR 109 H -0.20 0.50 -0.24 -0.55 8.28 7.79 1u08B1 THR 109 HA -0.15 0.08 0.35 -0.75 4.39 3.91 1u08B1 THR 109 HB -0.10 0.02 0.12 -0.04 4.32 4.31 1u08B1 THR 109 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.08 1u08B1 ALA 110 H -0.06 0.44 -0.33 -0.55 8.40 7.91 1u08B1 ALA 110 HA -0.03 0.04 0.44 -0.75 4.34 4.04 1u08B1 ALA 110 HB3 -0.05 -0.03 -0.09 -0.04 1.41 1.20 1u08B1 LEU 111 H -0.09 0.29 -0.36 -0.55 8.37 7.67 1u08B1 LEU 111 HA -0.14 0.16 0.86 -0.75 4.35 4.48 1u08B1 LEU 111 HB2 -0.09 0.01 -0.02 -0.04 1.64 1.50 1u08B1 LEU 111 HB3 -0.16 -0.04 -0.01 -0.04 1.64 1.38 1u08B1 LEU 111 HG -0.20 0.09 -0.10 -0.04 1.64 1.39 1u08B1 LEU 111 HD13 -0.18 -0.05 -0.14 -0.04 0.93 0.52 1u08B1 LEU 111 HD23 -0.79 0.01 -0.12 -0.04 0.89 -0.06 1u08B1 VAL 112 H -0.05 0.58 0.01 -0.55 8.24 8.23 1u08B1 VAL 112 HA 0.01 0.05 0.81 -0.75 4.13 4.25 1u08B1 VAL 112 HB -0.04 0.04 0.05 -0.04 2.12 2.13 1u08B1 VAL 112 HG13 -0.00 0.00 -0.23 -0.04 0.97 0.70 1u08B1 VAL 112 HG23 -0.01 -0.02 -0.09 -0.04 0.95 0.79 1u08B1 ARG 113 H 0.02 0.09 0.15 -0.55 8.46 8.17 1u08B1 ARG 113 HA 0.00 0.22 0.82 -0.75 4.34 4.63 1u08B1 ARG 113 HB2 0.02 -0.01 0.03 -0.04 1.90 1.90 1u08B1 ARG 113 HB3 0.01 -0.07 0.12 -0.04 1.80 1.82 1u08B1 ARG 113 HG2 0.02 -0.06 -0.01 -0.04 1.67 1.58 1u08B1 ARG 113 HG3 0.01 0.08 -0.14 -0.04 1.67 1.58 1u08B1 ARG 113 HD2 0.03 -0.00 -0.08 -0.04 3.22 3.13 1u08B1 ARG 113 HD3 0.02 0.06 -0.26 -0.04 3.22 3.00 1u08B1 ASN 114 H 0.01 0.04 0.16 -0.55 8.53 8.19 1u08B1 ASN 114 HA 0.00 0.23 0.50 -0.75 4.76 4.74 1u08B1 ASN 114 HB2 0.01 -0.08 0.19 -0.04 2.88 2.95 1u08B1 ASN 114 HB3 0.01 -0.03 0.04 -0.04 2.79 2.77 1u08B1 ASN 114 HD21 0.01 -0.00 0.02 -0.04 7.03 7.02 1u08B1 ASN 114 HD22 0.01 -0.06 0.08 -0.04 7.74 7.73 1u08B1 GLY 115 H 0.00 0.81 0.41 -0.55 8.43 9.10 1u08B1 GLY 115 HA2 0.00 -0.05 0.39 -0.51 4.01 3.84 1u08B1 GLY 115 HA3 0.01 0.02 0.54 -0.51 4.01 4.06 1u08B1 ASP 116 H 0.01 0.58 -0.26 -0.55 8.40 8.18 1u08B1 ASP 116 HA 0.01 0.12 0.58 -0.75 4.63 4.59 1u08B1 ASP 116 HB2 0.02 0.08 0.13 -0.04 2.71 2.90 1u08B1 ASP 116 HB3 0.03 -0.04 0.06 -0.04 2.70 2.71 1u08B1 GLU 117 H 0.01 0.72 0.35 -0.55 8.60 9.13 1u08B1 GLU 117 HA -0.01 0.29 1.01 -0.75 4.29 4.83 1u08B1 GLU 117 HB2 -0.02 -0.13 -0.16 -0.04 2.09 1.74 1u08B1 GLU 117 HB3 -0.03 0.03 -0.07 -0.04 1.99 1.87 1u08B1 GLU 117 HG2 -0.01 0.04 -0.11 -0.04 2.34 2.22 1u08B1 GLU 117 HG3 -0.01 0.06 -0.08 -0.04 2.34 2.27 1u08B1 VAL 118 H -0.01 0.82 0.35 -0.55 8.24 8.85 1u08B1 VAL 118 HA 0.00 0.23 1.07 -0.75 4.13 4.68 1u08B1 VAL 118 HB 0.00 -0.08 -0.05 -0.04 2.12 1.96 1u08B1 VAL 118 HG13 0.01 -0.01 -0.26 -0.04 0.97 0.66 1u08B1 VAL 118 HG23 0.01 0.02 -0.27 -0.04 0.95 0.67 1u08B1 ILE 119 H -0.02 0.65 0.39 -0.55 8.25 8.72 1u08B1 ILE 119 HA -0.13 0.30 0.98 -0.75 4.18 4.58 1u08B1 ILE 119 HB -0.02 -0.05 0.20 -0.04 1.89 1.99 1u08B1 ILE 119 HG12 -0.21 0.06 -0.06 -0.04 1.49 1.23 1u08B1 ILE 119 HG13 -0.13 -0.04 -0.13 -0.04 1.21 0.87 1u08B1 ILE 119 HG23 -0.32 -0.01 -0.12 -0.04 0.93 0.44 1u08B1 ILE 119 HD13 -0.49 0.00 -0.17 -0.04 0.88 0.19 1u08B1 CYS 120 H -0.17 0.63 0.38 -0.55 8.50 8.79 1u08B1 CYS 120 HA -0.06 0.28 0.95 -0.75 4.58 4.99 1u08B1 CYS 120 HB2 0.02 -0.04 -0.09 -0.04 2.97 2.83 1u08B1 CYS 120 HB3 0.14 -0.02 0.07 -0.04 2.97 3.12 1u08B1 PHE 121 H 0.33 0.23 0.22 -0.55 8.34 8.57 1u08B1 PHE 121 HA 0.08 0.19 1.17 -0.75 4.62 5.31 1u08B1 PHE 121 HB2 0.10 -0.03 0.10 -0.04 3.15 3.28 1u08B1 PHE 121 HB3 0.03 0.06 0.02 -0.04 3.06 3.14 1u08B1 PHE 121 HD2 0.06 0.04 0.02 -0.04 7.28 7.36 1u08B1 PHE 121 HE2 0.06 -0.02 -0.18 -0.04 7.38 7.20 1u08B1 PHE 121 HZ 0.30 0.00 -0.15 -0.04 7.32 7.43 1u08B1 ASP 122 H 0.18 0.80 0.42 -0.55 8.40 9.26 1u08B1 ASP 122 HA 0.19 0.09 0.53 -0.75 4.63 4.69 1u08B1 ASP 122 HB2 0.12 0.03 0.05 -0.04 2.71 2.86 1u08B1 ASP 122 HB3 0.11 0.04 0.02 -0.04 2.70 2.82 1u08B1 PRO 123 HA 0.07 0.16 0.32 -0.51 4.44 4.48 1u08B1 PRO 123 HB2 -0.07 -0.06 -0.04 -0.04 2.28 2.07 1u08B1 PRO 123 HB3 -0.06 0.04 -0.03 -0.04 2.02 1.93 1u08B1 PRO 123 HG2 -0.20 -0.01 -0.01 -0.04 2.03 1.77 1u08B1 PRO 123 HG3 -0.45 0.03 -0.03 -0.04 2.03 1.54 1u08B1 PRO 123 HD2 0.13 0.00 0.22 -0.04 3.68 3.99 1u08B1 PRO 123 HD3 0.26 0.31 0.28 -0.04 3.65 4.46 1u08B1 SER 124 H 0.18 0.69 0.36 -0.55 8.46 9.15 1u08B1 SER 124 HA 0.24 0.20 1.07 -0.75 4.49 5.24 1u08B1 SER 124 HB2 0.30 0.53 0.06 -0.04 3.95 4.80 1u08B1 SER 124 HB3 0.19 -0.06 0.04 -0.04 3.93 4.05 1u08B1 TYR 125 H 0.22 0.14 0.24 -0.55 8.29 8.34 1u08B1 TYR 125 HA 0.03 0.05 0.49 -0.75 4.56 4.38 1u08B1 TYR 125 HB2 -0.08 0.10 0.17 -0.04 3.06 3.22 1u08B1 TYR 125 HB3 -0.64 -0.05 0.14 -0.04 2.98 2.38 1u08B1 TYR 125 HD2 -0.23 0.02 -0.01 -0.04 7.15 6.89 1u08B1 TYR 125 HE2 -0.03 0.03 -0.02 -0.04 6.85 6.79 1u08B1 ASP 126 H -0.58 0.12 0.16 -0.55 8.40 7.55 1u08B1 ASP 126 HA -0.20 0.21 0.46 -0.75 4.63 4.34 1u08B1 ASP 126 HB2 -0.18 0.06 0.14 -0.04 2.71 2.69 1u08B1 ASP 126 HB3 -0.24 0.09 0.13 -0.04 2.70 2.64 1u08B1 SER 127 H -0.71 0.03 -0.31 -0.55 8.46 6.92 1u08B1 SER 127 HA -0.14 0.24 0.60 -0.75 4.49 4.44 1u08B1 SER 127 HB2 0.01 0.06 0.04 -0.04 3.95 4.01 1u08B1 SER 127 HB3 -0.22 -0.06 0.02 -0.04 3.93 3.63 1u08B1 TYR 128 H -0.42 0.17 -0.18 -0.55 8.29 7.30 1u08B1 TYR 128 HA 0.06 0.08 0.34 -0.75 4.56 4.29 1u08B1 TYR 128 HB2 0.07 0.03 -0.00 -0.04 3.06 3.12 1u08B1 TYR 128 HB3 0.06 0.05 -0.05 -0.04 2.98 3.00 1u08B1 TYR 128 HD2 0.12 0.04 -0.06 -0.04 7.15 7.21 1u08B1 TYR 128 HE2 0.15 -0.02 0.01 -0.04 6.85 6.95 1u08B1 ALA 129 H 0.10 0.12 -0.16 -0.55 8.40 7.92 1u08B1 ALA 129 HA 0.08 0.03 0.25 -0.75 4.34 3.94 1u08B1 ALA 129 HB3 0.03 0.04 -0.01 -0.04 1.41 1.43 1u08B1 PRO 130 HA 0.03 0.07 0.42 -0.51 4.44 4.45 1u08B1 PRO 130 HB2 0.05 0.04 0.02 -0.04 2.28 2.36 1u08B1 PRO 130 HB3 0.03 0.02 0.03 -0.04 2.02 2.07 1u08B1 PRO 130 HG2 -0.03 0.05 0.05 -0.04 2.03 2.06 1u08B1 PRO 130 HG3 -0.01 0.02 0.02 -0.04 2.03 2.02 1u08B1 PRO 130 HD2 -0.00 0.06 -0.39 -0.04 3.68 3.31 1u08B1 PRO 130 HD3 -0.01 0.06 -0.00 -0.04 3.65 3.65 1u08B1 ALA 131 H 0.08 0.36 -0.21 -0.55 8.40 8.08 1u08B1 ALA 131 HA 0.01 0.04 0.38 -0.75 4.34 4.02 1u08B1 ALA 131 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 1u08B1 ILE 132 H 0.03 0.50 -0.18 -0.55 8.25 8.05 1u08B1 ILE 132 HA -0.02 0.07 0.30 -0.75 4.18 3.77 1u08B1 ILE 132 HB 0.03 0.11 -0.01 -0.04 1.89 1.98 1u08B1 ILE 132 HG12 0.01 0.00 -0.13 -0.04 1.49 1.33 1u08B1 ILE 132 HG13 0.05 0.08 -0.07 -0.04 1.21 1.23 1u08B1 ILE 132 HG23 0.01 0.02 -0.35 -0.04 0.93 0.57 1u08B1 ILE 132 HD13 0.05 -0.04 -0.26 -0.04 0.88 0.59 1u08B1 ALA 133 H 0.02 0.45 -0.24 -0.55 8.40 8.08 1u08B1 ALA 133 HA 0.01 0.11 0.46 -0.75 4.34 4.17 1u08B1 ALA 133 HB3 0.02 0.01 0.10 -0.04 1.41 1.49 1u08B1 LEU 134 H 0.02 0.47 -0.13 -0.55 8.37 8.18 1u08B1 LEU 134 HA 0.03 0.06 0.50 -0.75 4.35 4.18 1u08B1 LEU 134 HB2 0.05 0.09 0.12 -0.04 1.64 1.86 1u08B1 LEU 134 HB3 0.09 -0.04 0.05 -0.04 1.64 1.69 1u08B1 LEU 134 HG 0.07 0.10 0.02 -0.04 1.64 1.80 1u08B1 LEU 134 HD13 0.20 -0.04 -0.06 -0.04 0.93 0.99 1u08B1 LEU 134 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 1u08B1 SER 135 H -0.02 0.29 -0.47 -0.55 8.46 7.71 1u08B1 SER 135 HA -0.01 0.12 0.73 -0.75 4.49 4.57 1u08B1 SER 135 HB2 -0.05 -0.02 0.01 -0.04 3.95 3.86 1u08B1 SER 135 HB3 -0.03 0.27 0.08 -0.04 3.93 4.21 1u08B1 GLY 136 H 0.00 0.37 -0.53 -0.55 8.43 7.72 1u08B1 GLY 136 HA2 0.01 0.05 0.31 -0.51 4.01 3.87 1u08B1 GLY 136 HA3 0.00 -0.05 0.42 -0.51 4.01 3.88 1u08B1 GLY 137 H -0.00 0.61 -0.03 -0.55 8.43 8.46 1u08B1 GLY 137 HA2 0.00 0.17 0.67 -0.51 4.01 4.34 1u08B1 GLY 137 HA3 0.00 -0.05 0.15 -0.51 4.01 3.61 1u08B1 ILE 138 H 0.00 0.99 0.29 -0.55 8.25 8.98 1u08B1 ILE 138 HA 0.00 0.11 0.87 -0.75 4.18 4.40 1u08B1 ILE 138 HB -0.01 -0.01 0.02 -0.04 1.89 1.85 1u08B1 ILE 138 HG12 0.00 0.05 -0.18 -0.04 1.49 1.32 1u08B1 ILE 138 HG13 -0.00 -0.02 -0.07 -0.04 1.21 1.07 1u08B1 ILE 138 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.75 1u08B1 ILE 138 HD13 0.00 0.03 -0.19 -0.04 0.88 0.68 1u08B1 VAL 139 H 0.00 0.15 0.10 -0.55 8.24 7.95 1u08B1 VAL 139 HA -0.00 0.20 0.69 -0.75 4.13 4.26 1u08B1 VAL 139 HB 0.01 -0.02 0.06 -0.04 2.12 2.13 1u08B1 VAL 139 HG13 0.02 -0.02 -0.25 -0.04 0.97 0.68 1u08B1 VAL 139 HG23 0.03 0.01 -0.09 -0.04 0.95 0.85 1u08B1 LYS 140 H -0.04 0.78 0.34 -0.55 8.42 8.95 1u08B1 LYS 140 HA -0.04 0.12 0.82 -0.75 4.32 4.47 1u08B1 LYS 140 HB2 -0.10 -0.03 0.06 -0.04 1.87 1.77 1u08B1 LYS 140 HB3 -0.09 0.03 0.00 -0.04 1.79 1.68 1u08B1 LYS 140 HG2 -0.04 0.00 -0.31 -0.04 1.46 1.07 1u08B1 LYS 140 HG3 -0.07 0.06 -0.10 -0.04 1.46 1.31 1u08B1 LYS 140 HD2 -0.05 -0.00 -0.00 -0.04 1.69 1.60 1u08B1 LYS 140 HD3 -0.03 0.12 -0.04 -0.04 1.68 1.69 1u08B1 LYS 140 HE2 -0.03 -0.01 -0.16 -0.04 2.99 2.76 1u08B1 LYS 140 HE3 -0.04 0.02 -0.07 -0.04 2.99 2.86 1u08B1 ARG 141 H -0.03 0.17 0.05 -0.55 8.46 8.11 1u08B1 ARG 141 HA -0.08 0.26 0.94 -0.75 4.34 4.71 1u08B1 ARG 141 HB2 0.01 0.00 0.00 -0.04 1.90 1.87 1u08B1 ARG 141 HB3 0.03 -0.00 -0.16 -0.04 1.80 1.63 1u08B1 ARG 141 HG2 0.02 -0.00 -0.24 -0.04 1.67 1.41 1u08B1 ARG 141 HG3 0.01 0.04 -0.18 -0.04 1.67 1.50 1u08B1 ARG 141 HD2 0.04 -0.02 -0.07 -0.04 3.22 3.12 1u08B1 ARG 141 HD3 0.07 -0.01 -0.13 -0.04 3.22 3.10 1u08B1 MET 142 H -0.10 0.53 0.39 -0.55 8.47 8.75 1u08B1 MET 142 HA -0.01 0.13 0.74 -0.75 4.52 4.63 1u08B1 MET 142 HB2 -0.04 -0.02 0.21 -0.04 2.15 2.26 1u08B1 MET 142 HB3 0.09 -0.06 -0.05 -0.04 2.03 1.97 1u08B1 MET 142 HG2 -0.16 0.07 -0.20 -0.04 2.63 2.30 1u08B1 MET 142 HG3 -0.39 0.02 -0.07 -0.04 2.56 2.07 1u08B1 MET 142 HE3 0.12 -0.03 -0.10 -0.04 2.10 2.06 1u08B1 ALA 143 H 0.06 0.19 0.07 -0.55 8.40 8.17 1u08B1 ALA 143 HA 0.14 0.13 0.87 -0.75 4.34 4.72 1u08B1 ALA 143 HB3 0.12 0.01 0.03 -0.04 1.41 1.53 1u08B1 LEU 144 H 0.19 0.76 0.29 -0.55 8.37 9.05 1u08B1 LEU 144 HA 0.06 -0.03 0.40 -0.75 4.35 4.03 1u08B1 LEU 144 HB2 0.31 0.09 0.15 -0.04 1.64 2.15 1u08B1 LEU 144 HB3 0.22 -0.08 -0.09 -0.04 1.64 1.65 1u08B1 LEU 144 HG 0.19 0.03 -0.02 -0.04 1.64 1.80 1u08B1 LEU 144 HD13 -0.20 0.03 -0.13 -0.04 0.93 0.60 1u08B1 LEU 144 HD23 -0.05 -0.02 -0.33 -0.04 0.89 0.46 1u08B1 GLN 145 H -0.07 0.10 0.18 -0.55 8.47 8.13 1u08B1 GLN 145 HA -0.10 0.25 0.88 -0.75 4.36 4.64 1u08B1 GLN 145 HB2 -0.12 -0.10 0.13 -0.04 2.15 2.02 1u08B1 GLN 145 HB3 -0.13 0.12 0.06 -0.04 2.02 2.02 1u08B1 GLN 145 HG2 -0.00 0.10 0.02 -0.04 2.40 2.48 1u08B1 GLN 145 HG3 -0.02 -0.05 0.03 -0.04 2.39 2.31 1u08B1 GLN 145 HE21 0.15 -0.05 -0.11 -0.04 6.97 6.92 1u08B1 GLN 145 HE22 0.09 0.35 -0.17 -0.04 7.69 7.92 1u08B1 PRO 146 HA -1.47 0.02 0.35 -0.51 4.44 2.84 1u08B1 PRO 146 HB2 -0.39 0.04 0.01 -0.04 2.28 1.91 1u08B1 PRO 146 HB3 -0.40 0.04 0.04 -0.04 2.02 1.66 1u08B1 PRO 146 HG2 -0.75 0.05 -0.01 -0.04 2.03 1.28 1u08B1 PRO 146 HG3 -1.43 -0.00 -0.00 -0.04 2.03 0.56 1u08B1 PRO 146 HD2 -0.44 0.11 0.20 -0.04 3.68 3.51 1u08B1 PRO 146 HD3 -0.28 0.19 0.13 -0.04 3.65 3.65 1u08B1 PRO 147 HA -0.26 0.05 0.38 -0.51 4.44 4.10 1u08B1 PRO 147 HB2 -0.32 0.07 0.06 -0.04 2.28 2.05 1u08B1 PRO 147 HB3 -0.20 0.03 0.09 -0.04 2.02 1.90 1u08B1 PRO 147 HG2 -0.97 0.01 0.06 -0.04 2.03 1.09 1u08B1 PRO 147 HG3 -0.27 0.06 0.09 -0.04 2.03 1.87 1u08B1 PRO 147 HD2 -0.13 0.08 0.33 -0.04 3.68 3.92 1u08B1 PRO 147 HD3 -0.18 0.13 0.20 -0.04 3.65 3.76 1u08B1 HIS 148 H -0.21 0.20 0.01 -0.55 8.41 7.86 1u08B1 HIS 148 HA 0.09 0.27 0.79 -0.75 4.63 5.02 1u08B1 HIS 148 HB2 -0.07 -0.02 0.05 -0.04 3.26 3.19 1u08B1 HIS 148 HB3 -0.01 -0.01 0.10 -0.04 3.20 3.22 1u08B1 HIS 148 HD2 0.02 0.02 -0.00 -0.04 6.97 6.97 1u08B1 HIS 148 HE1 -0.03 0.02 0.01 -0.04 7.75 7.72 1u08B1 PHE 149 H -0.42 0.38 -0.06 -0.55 8.34 7.69 1u08B1 PHE 149 HA -0.03 0.04 0.14 -0.75 4.62 4.01 1u08B1 PHE 149 HB2 -0.02 0.08 -0.30 -0.04 3.15 2.86 1u08B1 PHE 149 HB3 -0.08 -0.04 0.02 -0.04 3.06 2.93 1u08B1 PHE 149 HD2 0.01 0.11 -0.34 -0.04 7.28 7.03 1u08B1 PHE 149 HE2 0.09 0.06 -0.07 -0.04 7.38 7.42 1u08B1 PHE 149 HZ 0.12 -0.05 -0.08 -0.04 7.32 7.27 1u08B1 ARG 150 H -0.04 0.02 -0.29 -0.55 8.46 7.60 1u08B1 ARG 150 HA -0.20 0.13 0.64 -0.75 4.34 4.16 1u08B1 ARG 150 HB2 -0.09 -0.04 -0.01 -0.04 1.90 1.71 1u08B1 ARG 150 HB3 -0.18 0.03 -0.06 -0.04 1.80 1.55 1u08B1 ARG 150 HG2 -0.01 0.11 -0.08 -0.04 1.67 1.64 1u08B1 ARG 150 HG3 -0.09 -0.03 -0.01 -0.04 1.67 1.50 1u08B1 ARG 150 HD2 -0.21 -0.09 0.08 -0.04 3.22 2.96 1u08B1 ARG 150 HD3 -0.14 0.12 0.02 -0.04 3.22 3.18 1u08B1 VAL 151 H -0.57 0.10 0.12 -0.55 8.24 7.34 1u08B1 VAL 151 HA -0.42 0.11 0.42 -0.75 4.13 3.48 1u08B1 VAL 151 HB -1.46 -0.05 0.08 -0.04 2.12 0.65 1u08B1 VAL 151 HG13 -1.50 -0.01 -0.30 -0.04 0.97 -0.88 1u08B1 VAL 151 HG23 -1.16 0.02 -0.02 -0.04 0.95 -0.25 1u08B1 ASP 152 H -0.26 0.23 0.09 -0.55 8.40 7.92 1u08B1 ASP 152 HA -0.18 0.15 0.65 -0.75 4.63 4.49 1u08B1 ASP 152 HB2 -0.09 0.15 0.11 -0.04 2.71 2.85 1u08B1 ASP 152 HB3 -0.07 -0.01 0.25 -0.04 2.70 2.83 1u08B1 TRP 153 H -0.20 0.35 0.06 -0.55 7.97 7.64 1u08B1 TRP 153 HA 0.05 0.07 0.29 -0.75 4.62 4.27 1u08B1 TRP 153 HB2 -0.05 0.01 0.06 -0.04 3.23 3.21 1u08B1 TRP 153 HB3 -0.03 0.08 0.02 -0.04 3.23 3.26 1u08B1 TRP 153 HD1 -0.15 0.01 0.04 -0.04 7.22 7.08 1u08B1 TRP 153 HE1 -0.38 -0.07 0.04 -0.04 10.20 9.74 1u08B1 TRP 153 HE3 -0.32 -0.02 -0.05 -0.04 7.59 7.15 1u08B1 TRP 153 HZ2 -0.94 -0.05 0.00 -0.04 7.44 6.41 1u08B1 TRP 153 HZ3 -1.73 0.07 -0.11 -0.04 7.13 5.32 1u08B1 TRP 153 HH2 -0.17 0.01 -0.08 -0.04 7.19 6.90 1u08B1 GLN 154 H 0.11 0.05 -0.38 -0.55 8.47 7.70 1u08B1 GLN 154 HA 0.13 0.16 0.53 -0.75 4.36 4.43 1u08B1 GLN 154 HB2 0.05 -0.02 0.02 -0.04 2.15 2.16 1u08B1 GLN 154 HB3 0.05 0.08 0.01 -0.04 2.02 2.12 1u08B1 GLN 154 HG2 0.08 0.07 -0.03 -0.04 2.40 2.48 1u08B1 GLN 154 HG3 0.10 -0.12 -0.02 -0.04 2.39 2.31 1u08B1 GLN 154 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 1u08B1 GLN 154 HE22 0.05 0.00 -0.02 -0.04 7.69 7.68 1u08B1 GLU 155 H 0.05 0.10 -0.13 -0.55 8.60 8.07 1u08B1 GLU 155 HA 0.02 0.10 0.42 -0.75 4.29 4.08 1u08B1 GLU 155 HB2 0.00 -0.05 0.11 -0.04 2.09 2.12 1u08B1 GLU 155 HB3 0.01 0.09 0.15 -0.04 1.99 2.20 1u08B1 GLU 155 HG2 -0.00 0.04 -0.15 -0.04 2.34 2.19 1u08B1 GLU 155 HG3 -0.00 0.03 0.05 -0.04 2.34 2.37 1u08B1 PHE 156 H 0.19 0.37 -0.17 -0.55 8.34 8.17 1u08B1 PHE 156 HA -0.00 0.06 0.29 -0.75 4.62 4.21 1u08B1 PHE 156 HB2 -0.08 -0.07 -0.06 -0.04 3.15 2.90 1u08B1 PHE 156 HB3 0.31 0.08 0.08 -0.04 3.06 3.48 1u08B1 PHE 156 HD2 0.18 0.01 -0.18 -0.04 7.28 7.25 1u08B1 PHE 156 HE2 0.17 0.03 -0.16 -0.04 7.38 7.38 1u08B1 PHE 156 HZ 0.19 0.04 -0.14 -0.04 7.32 7.37 1u08B1 ALA 157 H 0.35 0.49 -0.17 -0.55 8.40 8.53 1u08B1 ALA 157 HA 0.12 0.04 0.32 -0.75 4.34 4.07 1u08B1 ALA 157 HB3 0.13 0.02 0.11 -0.04 1.41 1.63 1u08B1 ALA 158 H 0.03 0.25 -0.54 -0.55 8.40 7.59 1u08B1 ALA 158 HA -0.02 0.05 0.45 -0.75 4.34 4.06 1u08B1 ALA 158 HB3 -0.01 0.00 0.09 -0.04 1.41 1.46 1u08B1 LEU 159 H -0.15 0.54 -0.23 -0.55 8.37 7.99 1u08B1 LEU 159 HA -0.11 0.05 0.59 -0.75 4.35 4.13 1u08B1 LEU 159 HB2 -0.33 0.12 0.11 -0.04 1.64 1.49 1u08B1 LEU 159 HB3 -0.22 -0.09 -0.02 -0.04 1.64 1.27 1u08B1 LEU 159 HG -0.09 0.09 -0.05 -0.04 1.64 1.55 1u08B1 LEU 159 HD13 -0.14 -0.02 -0.21 -0.04 0.93 0.52 1u08B1 LEU 159 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.72 1u08B1 LEU 160 H -0.21 0.28 -0.25 -0.55 8.37 7.64 1u08B1 LEU 160 HA -0.19 -0.05 0.40 -0.75 4.35 3.75 1u08B1 LEU 160 HB2 -0.13 0.15 0.10 -0.04 1.64 1.72 1u08B1 LEU 160 HB3 -0.17 -0.01 0.03 -0.04 1.64 1.45 1u08B1 LEU 160 HG -0.40 0.01 -0.05 -0.04 1.64 1.16 1u08B1 LEU 160 HD13 -0.25 -0.01 -0.01 -0.04 0.93 0.61 1u08B1 LEU 160 HD23 -0.26 -0.02 -0.08 -0.04 0.89 0.48 1u08B1 SER 161 H -0.06 0.21 0.27 -0.55 8.46 8.33 1u08B1 SER 161 HA -0.01 0.17 0.55 -0.75 4.49 4.45 1u08B1 SER 161 HB2 -0.02 -0.03 0.18 -0.04 3.95 4.05 1u08B1 SER 161 HB3 -0.04 0.24 -0.18 -0.04 3.93 3.92 1u08B1 GLU 162 H 0.00 0.18 0.17 -0.55 8.60 8.41 1u08B1 GLU 162 HA 0.03 0.17 0.58 -0.75 4.29 4.32 1u08B1 GLU 162 HB2 0.00 0.04 0.16 -0.04 2.09 2.25 1u08B1 GLU 162 HB3 0.00 -0.02 0.14 -0.04 1.99 2.07 1u08B1 GLU 162 HG2 0.00 -0.05 0.01 -0.04 2.34 2.26 1u08B1 GLU 162 HG3 0.00 0.08 -0.40 -0.04 2.34 1.98 1u08B1 ARG 163 H -0.00 -0.04 -0.29 -0.55 8.46 7.57 1u08B1 ARG 163 HA 0.01 0.25 0.76 -0.75 4.34 4.60 1u08B1 ARG 163 HB2 -0.01 0.00 0.05 -0.04 1.90 1.91 1u08B1 ARG 163 HB3 -0.00 0.06 0.15 -0.04 1.80 1.97 1u08B1 ARG 163 HG2 0.00 0.08 0.01 -0.04 1.67 1.72 1u08B1 ARG 163 HG3 0.00 -0.11 -0.10 -0.04 1.67 1.42 1u08B1 ARG 163 HD2 -0.00 0.11 0.04 -0.04 3.22 3.33 1u08B1 ARG 163 HD3 0.00 0.01 0.02 -0.04 3.22 3.21 1u08B1 THR 164 H -0.01 0.13 -0.29 -0.55 8.28 7.57 1u08B1 THR 164 HA -0.02 0.08 0.52 -0.75 4.39 4.22 1u08B1 THR 164 HB -0.03 0.09 0.14 -0.04 4.32 4.47 1u08B1 THR 164 HG23 -0.06 -0.00 -0.18 -0.04 1.22 0.94 1u08B1 ARG 165 H 0.02 0.59 0.51 -0.55 8.46 9.03 1u08B1 ARG 165 HA 0.06 0.33 1.01 -0.75 4.34 4.99 1u08B1 ARG 165 HB2 0.06 0.02 0.09 -0.04 1.90 2.03 1u08B1 ARG 165 HB3 0.06 -0.04 0.15 -0.04 1.80 1.93 1u08B1 ARG 165 HG2 0.10 0.04 0.06 -0.04 1.67 1.83 1u08B1 ARG 165 HG3 0.22 -0.10 -0.13 -0.04 1.67 1.61 1u08B1 ARG 165 HD2 0.23 0.06 0.20 -0.04 3.22 3.66 1u08B1 ARG 165 HD3 0.12 -0.05 0.10 -0.04 3.22 3.35 1u08B1 LEU 166 H 0.05 0.28 0.34 -0.55 8.37 8.49 1u08B1 LEU 166 HA 0.14 0.36 0.93 -0.75 4.35 5.03 1u08B1 LEU 166 HB2 0.14 0.13 -0.29 -0.04 1.64 1.58 1u08B1 LEU 166 HB3 0.06 -0.05 -0.10 -0.04 1.64 1.51 1u08B1 LEU 166 HG 0.04 -0.09 -0.47 -0.04 1.64 1.08 1u08B1 LEU 166 HD13 0.09 0.04 -0.28 -0.04 0.93 0.73 1u08B1 LEU 166 HD23 0.01 -0.01 -0.20 -0.04 0.89 0.65 1u08B1 VAL 167 H 0.13 0.70 0.35 -0.55 8.24 8.86 1u08B1 VAL 167 HA 0.11 0.20 1.04 -0.75 4.13 4.73 1u08B1 VAL 167 HB 0.22 -0.00 0.12 -0.04 2.12 2.42 1u08B1 VAL 167 HG13 0.43 -0.03 -0.21 -0.04 0.97 1.12 1u08B1 VAL 167 HG23 0.34 0.00 -0.17 -0.04 0.95 1.08 1u08B1 ILE 168 H 0.06 0.68 0.26 -0.55 8.25 8.70 1u08B1 ILE 168 HA -0.05 0.23 1.13 -0.75 4.18 4.74 1u08B1 ILE 168 HB -0.12 -0.01 0.15 -0.04 1.89 1.87 1u08B1 ILE 168 HG12 -0.09 0.02 -0.11 -0.04 1.49 1.27 1u08B1 ILE 168 HG13 -0.03 0.02 -0.25 -0.04 1.21 0.90 1u08B1 ILE 168 HG23 -0.68 -0.03 -0.12 -0.04 0.93 0.06 1u08B1 ILE 168 HD13 -0.08 -0.01 -0.12 -0.04 0.88 0.63 1u08B1 LEU 169 H -0.09 0.63 0.40 -0.55 8.37 8.76 1u08B1 LEU 169 HA 0.15 0.18 0.95 -0.75 4.35 4.88 1u08B1 LEU 169 HB2 -0.74 -0.03 -0.01 -0.04 1.64 0.82 1u08B1 LEU 169 HB3 -0.06 0.06 -0.15 -0.04 1.64 1.45 1u08B1 LEU 169 HG -0.27 0.10 0.10 -0.04 1.64 1.54 1u08B1 LEU 169 HD13 -0.99 -0.03 -0.27 -0.04 0.93 -0.40 1u08B1 LEU 169 HD23 -0.62 0.01 -0.14 -0.04 0.89 0.09 1u08B1 ASN 170 H 0.01 0.26 0.13 -0.55 8.53 8.38 1u08B1 ASN 170 HA -0.02 0.20 1.04 -0.75 4.76 5.23 1u08B1 ASN 170 HB2 0.27 -0.03 0.01 -0.04 2.88 3.09 1u08B1 ASN 170 HB3 0.37 0.04 0.23 -0.04 2.79 3.38 1u08B1 ASN 170 HD21 0.07 -0.16 0.01 -0.04 7.03 6.92 1u08B1 ASN 170 HD22 0.03 0.47 0.27 -0.04 7.74 8.47 1u08B1 THR 171 H -0.06 0.46 0.08 -0.55 8.28 8.22 1u08B1 THR 171 HA 0.10 -0.05 0.39 -0.75 4.39 4.07 1u08B1 THR 171 HB -0.32 0.05 -0.24 -0.04 4.32 3.76 1u08B1 THR 171 HG23 -0.13 0.01 -0.05 -0.04 1.22 1.01 1u08B1 PRO 172 HA 0.12 0.11 0.39 -0.51 4.44 4.55 1u08B1 PRO 172 HB2 -0.02 -0.08 -0.11 -0.04 2.28 2.03 1u08B1 PRO 172 HB3 -0.01 0.05 -0.14 -0.04 2.02 1.89 1u08B1 PRO 172 HG2 -0.02 0.24 -0.04 -0.04 2.03 2.17 1u08B1 PRO 172 HG3 0.10 0.01 -0.04 -0.04 2.03 2.06 1u08B1 PRO 172 HD2 0.04 -0.18 -0.20 -0.04 3.68 3.29 1u08B1 PRO 172 HD3 0.18 0.16 -0.01 -0.04 3.65 3.94 1u08B1 HIS 173 H 0.14 0.76 0.20 -0.55 8.41 8.96 1u08B1 HIS 173 HA 0.03 0.15 0.65 -0.75 4.63 4.71 1u08B1 HIS 173 HB2 0.06 0.11 0.10 -0.04 3.26 3.50 1u08B1 HIS 173 HB3 -0.03 -0.22 0.17 -0.04 3.20 3.07 1u08B1 HIS 173 HD2 0.08 0.03 0.12 -0.04 6.97 7.15 1u08B1 HIS 173 HE1 -0.06 0.22 -0.10 -0.04 7.75 7.77 1u08B1 ASN 174 H -0.22 0.23 0.18 -0.55 8.53 8.18 1u08B1 ASN 174 HA -0.39 0.13 0.64 -0.75 4.76 4.38 1u08B1 ASN 174 HB2 0.01 -0.01 0.02 -0.04 2.88 2.86 1u08B1 ASN 174 HB3 -0.07 -0.05 0.14 -0.04 2.79 2.77 1u08B1 ASN 174 HD21 0.15 0.03 -0.03 -0.04 7.03 7.13 1u08B1 ASN 174 HD22 0.08 -0.07 -0.01 -0.04 7.74 7.70 1u08B1 PRO 175 HA -0.65 0.01 0.32 -0.51 4.44 3.61 1u08B1 PRO 175 HB2 -0.88 0.05 -0.04 -0.04 2.28 1.37 1u08B1 PRO 175 HB3 -1.62 -0.01 -0.04 -0.04 2.02 0.32 1u08B1 PRO 175 HG2 -0.54 0.07 -0.15 -0.04 2.03 1.37 1u08B1 PRO 175 HG3 -1.18 0.03 -0.07 -0.04 2.03 0.77 1u08B1 PRO 175 HD2 -0.33 0.23 -0.04 -0.04 3.68 3.49 1u08B1 PRO 175 HD3 -0.40 0.09 -0.19 -0.04 3.65 3.11 1u08B1 SER 176 H -0.25 0.14 -0.22 -0.55 8.46 7.59 1u08B1 SER 176 HA -0.44 0.09 0.34 -0.75 4.49 3.73 1u08B1 SER 176 HB2 -1.52 0.04 -0.02 -0.04 3.95 2.41 1u08B1 SER 176 HB3 -0.58 0.03 -0.01 -0.04 3.93 3.33 1u08B1 ALA 177 H -0.10 0.75 -0.03 -0.55 8.40 8.47 1u08B1 ALA 177 HA -0.00 0.03 0.25 -0.75 4.34 3.86 1u08B1 ALA 177 HB3 0.09 0.07 0.12 -0.04 1.41 1.66 1u08B1 THR 178 H 0.06 0.03 -0.14 -0.55 8.28 7.68 1u08B1 THR 178 HA 0.11 0.15 0.86 -0.75 4.39 4.75 1u08B1 THR 178 HB 0.09 0.02 0.07 -0.04 4.32 4.46 1u08B1 THR 178 HG23 0.17 0.07 -0.20 -0.04 1.22 1.21 1u08B1 VAL 179 H 0.10 0.26 0.16 -0.55 8.24 8.21 1u08B1 VAL 179 HA 0.19 0.10 0.97 -0.75 4.13 4.64 1u08B1 VAL 179 HB 0.14 0.05 0.03 -0.04 2.12 2.30 1u08B1 VAL 179 HG13 0.09 -0.02 -0.36 -0.04 0.97 0.65 1u08B1 VAL 179 HG23 0.10 -0.00 -0.18 -0.04 0.95 0.83 1u08B1 TRP 180 H 0.32 0.14 0.12 -0.55 7.97 8.00 1u08B1 TRP 180 HA -0.14 0.09 0.70 -0.75 4.62 4.52 1u08B1 TRP 180 HB2 -0.23 0.03 0.07 -0.04 3.23 3.06 1u08B1 TRP 180 HB3 -0.58 0.04 -0.09 -0.04 3.23 2.55 1u08B1 TRP 180 HD1 -0.18 -0.05 -0.22 -0.04 7.22 6.73 1u08B1 TRP 180 HE1 -0.48 0.06 -0.10 -0.04 10.20 9.64 1u08B1 TRP 180 HE3 -1.23 -0.05 -0.26 -0.04 7.59 6.01 1u08B1 TRP 180 HZ2 -0.91 0.04 -0.10 -0.04 7.44 6.43 1u08B1 TRP 180 HZ3 -0.08 0.04 -0.19 -0.04 7.13 6.85 1u08B1 TRP 180 HH2 0.12 0.06 -0.12 -0.04 7.19 7.20 1u08B1 GLN 181 H -0.02 0.09 0.19 -0.55 8.47 8.18 1u08B1 GLN 181 HA 0.11 0.27 0.72 -0.75 4.36 4.70 1u08B1 GLN 181 HB2 0.01 -0.10 0.10 -0.04 2.15 2.12 1u08B1 GLN 181 HB3 0.05 -0.03 0.13 -0.04 2.02 2.14 1u08B1 GLN 181 HG2 0.01 0.07 -0.00 -0.04 2.40 2.43 1u08B1 GLN 181 HG3 0.01 0.04 0.03 -0.04 2.39 2.43 1u08B1 GLN 181 HE21 0.07 0.00 -0.05 -0.04 6.97 6.95 1u08B1 GLN 181 HE22 0.04 0.04 -0.04 -0.04 7.69 7.70 1u08B1 GLN 182 H 0.12 0.27 0.14 -0.55 8.47 8.45 1u08B1 GLN 182 HA 0.29 0.12 0.33 -0.75 4.36 4.35 1u08B1 GLN 182 HB2 0.09 0.05 0.17 -0.04 2.15 2.41 1u08B1 GLN 182 HB3 0.08 0.02 -0.01 -0.04 2.02 2.07 1u08B1 GLN 182 HG2 0.08 -0.01 0.00 -0.04 2.40 2.43 1u08B1 GLN 182 HG3 0.08 0.05 0.03 -0.04 2.39 2.51 1u08B1 GLN 182 HE21 0.03 0.04 0.01 -0.04 6.97 7.02 1u08B1 GLN 182 HE22 0.05 0.04 0.01 -0.04 7.69 7.75 1u08B1 ALA 183 H 0.07 0.10 -0.23 -0.55 8.40 7.80 1u08B1 ALA 183 HA 0.04 0.10 0.36 -0.75 4.34 4.09 1u08B1 ALA 183 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1u08B1 ASP 184 H 0.03 0.29 -0.37 -0.55 8.40 7.80 1u08B1 ASP 184 HA -0.00 0.07 0.48 -0.75 4.63 4.43 1u08B1 ASP 184 HB2 -0.13 0.18 0.16 -0.04 2.71 2.88 1u08B1 ASP 184 HB3 -0.75 0.03 0.01 -0.04 2.70 1.95 1u08B1 PHE 185 H 0.23 0.40 -0.15 -0.55 8.34 8.27 1u08B1 PHE 185 HA 0.29 0.06 0.42 -0.75 4.62 4.64 1u08B1 PHE 185 HB2 0.15 0.15 0.07 -0.04 3.15 3.48 1u08B1 PHE 185 HB3 0.05 -0.02 -0.05 -0.04 3.06 3.01 1u08B1 PHE 185 HD2 0.08 0.01 -0.17 -0.04 7.28 7.15 1u08B1 PHE 185 HE2 -0.19 0.17 -0.25 -0.04 7.38 7.07 1u08B1 PHE 185 HZ -0.29 -0.00 -0.13 -0.04 7.32 6.86 1u08B1 ALA 186 H 0.16 0.41 -0.20 -0.55 8.40 8.23 1u08B1 ALA 186 HA 0.29 0.03 0.40 -0.75 4.34 4.31 1u08B1 ALA 186 HB3 0.07 0.04 0.07 -0.04 1.41 1.55 1u08B1 ALA 187 H -0.28 0.43 -0.27 -0.55 8.40 7.74 1u08B1 ALA 187 HA -0.47 0.05 0.46 -0.75 4.34 3.62 1u08B1 ALA 187 HB3 -1.36 0.02 0.10 -0.04 1.41 0.13 1u08B1 LEU 188 H -0.52 0.42 -0.22 -0.55 8.37 7.50 1u08B1 LEU 188 HA -0.72 0.03 0.39 -0.75 4.35 3.30 1u08B1 LEU 188 HB2 0.34 -0.03 0.05 -0.04 1.64 1.96 1u08B1 LEU 188 HB3 0.16 0.08 0.16 -0.04 1.64 2.00 1u08B1 LEU 188 HG 0.15 0.04 -0.35 -0.04 1.64 1.44 1u08B1 LEU 188 HD13 0.21 -0.00 -0.07 -0.04 0.93 1.02 1u08B1 LEU 188 HD23 0.32 -0.01 -0.10 -0.04 0.89 1.05 1u08B1 TRP 189 H 0.05 0.56 -0.16 -0.55 7.97 7.87 1u08B1 TRP 189 HA -0.11 0.07 0.36 -0.75 4.62 4.18 1u08B1 TRP 189 HB2 -0.45 -0.06 0.08 -0.04 3.23 2.75 1u08B1 TRP 189 HB3 -0.10 0.11 0.14 -0.04 3.23 3.34 1u08B1 TRP 189 HD1 0.06 0.02 -0.11 -0.04 7.22 7.16 1u08B1 TRP 189 HE1 0.04 0.01 -0.06 -0.04 10.20 10.15 1u08B1 TRP 189 HE3 -0.09 0.00 -0.09 -0.04 7.59 7.37 1u08B1 TRP 189 HZ2 0.02 0.01 -0.02 -0.04 7.44 7.41 1u08B1 TRP 189 HZ3 -0.02 0.15 -0.14 -0.04 7.13 7.07 1u08B1 TRP 189 HH2 -0.00 0.09 -0.02 -0.04 7.19 7.22 1u08B1 GLN 190 H -0.11 0.45 -0.20 -0.55 8.47 8.06 1u08B1 GLN 190 HA -0.32 0.01 0.42 -0.75 4.36 3.72 1u08B1 GLN 190 HB2 -0.21 0.08 0.12 -0.04 2.15 2.10 1u08B1 GLN 190 HB3 -0.12 -0.04 0.04 -0.04 2.02 1.86 1u08B1 GLN 190 HG2 0.04 0.25 0.14 -0.04 2.40 2.79 1u08B1 GLN 190 HG3 -0.07 -0.09 -0.01 -0.04 2.39 2.18 1u08B1 GLN 190 HE21 0.15 -0.02 -0.01 -0.04 6.97 7.05 1u08B1 GLN 190 HE22 0.34 -0.01 -0.03 -0.04 7.69 7.95 1u08B1 ALA 191 H -0.27 0.36 -0.38 -0.55 8.40 7.57 1u08B1 ALA 191 HA -0.06 0.06 0.51 -0.75 4.34 4.10 1u08B1 ALA 191 HB3 0.06 -0.00 0.06 -0.04 1.41 1.49 1u08B1 ILE 192 H -0.21 0.36 -0.14 -0.55 8.25 7.71 1u08B1 ILE 192 HA -0.20 0.23 0.99 -0.75 4.18 4.44 1u08B1 ILE 192 HB -0.02 0.01 0.05 -0.04 1.89 1.89 1u08B1 ILE 192 HG12 -0.00 0.22 -0.04 -0.04 1.49 1.62 1u08B1 ILE 192 HG13 -0.10 0.04 -0.30 -0.04 1.21 0.81 1u08B1 ILE 192 HG23 0.19 -0.00 -0.19 -0.04 0.93 0.88 1u08B1 ILE 192 HD13 0.15 0.00 -0.17 -0.04 0.88 0.82 1u08B1 ALA 193 H -0.62 0.38 -0.12 -0.55 8.40 7.50 1u08B1 ALA 193 HA -1.37 0.01 0.38 -0.75 4.34 2.60 1u08B1 ALA 193 HB3 -1.08 0.01 0.09 -0.04 1.41 0.39 1u08B1 GLY 194 H -0.11 0.12 -0.24 -0.55 8.43 7.65 1u08B1 GLY 194 HA2 -0.13 0.09 0.49 -0.51 4.01 3.95 1u08B1 GLY 194 HA3 -0.17 -0.06 0.30 -0.51 4.01 3.58 1u08B1 HIS 195 H 0.05 0.63 -0.50 -0.55 8.41 8.04 1u08B1 HIS 195 HA -0.07 0.14 0.94 -0.75 4.63 4.88 1u08B1 HIS 195 HB2 -0.07 0.05 -0.02 -0.04 3.26 3.18 1u08B1 HIS 195 HB3 -0.06 0.01 0.02 -0.04 3.20 3.13 1u08B1 HIS 195 HD2 -0.04 0.03 -0.05 -0.04 6.97 6.86 1u08B1 HIS 195 HE1 -0.06 -0.03 -0.09 -0.04 7.75 7.52 1u08B1 GLU 196 H 0.01 0.16 0.08 -0.55 8.60 8.31 1u08B1 GLU 196 HA -0.14 0.13 0.61 -0.75 4.29 4.13 1u08B1 GLU 196 HB2 -0.04 -0.06 0.14 -0.04 2.09 2.09 1u08B1 GLU 196 HB3 -0.04 0.06 0.27 -0.04 1.99 2.25 1u08B1 GLU 196 HG2 -0.13 0.03 0.08 -0.04 2.34 2.28 1u08B1 GLU 196 HG3 -0.12 -0.00 0.04 -0.04 2.34 2.22 1u08B1 ILE 197 H -0.10 0.48 -0.29 -0.55 8.25 7.80 1u08B1 ILE 197 HA -0.06 0.33 0.91 -0.75 4.18 4.61 1u08B1 ILE 197 HB 0.00 -0.01 -0.05 -0.04 1.89 1.80 1u08B1 ILE 197 HG12 0.00 0.19 -0.42 -0.04 1.49 1.22 1u08B1 ILE 197 HG13 0.02 -0.16 -0.47 -0.04 1.21 0.56 1u08B1 ILE 197 HG23 0.09 -0.03 -0.41 -0.04 0.93 0.53 1u08B1 ILE 197 HD13 -0.09 -0.03 -0.12 -0.04 0.88 0.60 1u08B1 PHE 198 H 0.12 0.79 0.38 -0.55 8.34 9.08 1u08B1 PHE 198 HA 0.06 0.26 0.81 -0.75 4.62 5.00 1u08B1 PHE 198 HB2 0.03 0.03 0.15 -0.04 3.15 3.31 1u08B1 PHE 198 HB3 0.03 -0.07 0.05 -0.04 3.06 3.03 1u08B1 PHE 198 HD2 0.03 0.13 0.07 -0.04 7.28 7.46 1u08B1 PHE 198 HE2 0.03 -0.02 0.00 -0.04 7.38 7.35 1u08B1 PHE 198 HZ 0.03 -0.06 -0.02 -0.04 7.32 7.23 1u08B1 VAL 199 H 0.22 0.55 0.42 -0.55 8.24 8.88 1u08B1 VAL 199 HA 0.12 0.24 1.14 -0.75 4.13 4.88 1u08B1 VAL 199 HB 0.09 0.00 0.06 -0.04 2.12 2.23 1u08B1 VAL 199 HG13 0.05 -0.04 -0.21 -0.04 0.97 0.73 1u08B1 VAL 199 HG23 0.15 0.02 -0.22 -0.04 0.95 0.86 1u08B1 ILE 200 H 0.02 0.71 0.39 -0.55 8.25 8.82 1u08B1 ILE 200 HA -0.02 0.21 1.07 -0.75 4.18 4.68 1u08B1 ILE 200 HB -0.06 -0.03 0.14 -0.04 1.89 1.90 1u08B1 ILE 200 HG12 -0.02 0.02 -0.05 -0.04 1.49 1.40 1u08B1 ILE 200 HG13 0.01 0.02 -0.34 -0.04 1.21 0.86 1u08B1 ILE 200 HG23 -0.07 -0.03 -0.17 -0.04 0.93 0.62 1u08B1 ILE 200 HD13 -0.03 0.02 -0.25 -0.04 0.88 0.57 1u08B1 SER 201 H -0.06 0.88 0.34 -0.55 8.46 9.07 1u08B1 SER 201 HA -0.14 0.24 1.08 -0.75 4.49 4.92 1u08B1 SER 201 HB2 -0.07 0.04 -0.06 -0.04 3.95 3.81 1u08B1 SER 201 HB3 -0.09 -0.07 0.21 -0.04 3.93 3.93 1u08B1 ASP 202 H -0.12 0.90 0.39 -0.55 8.40 9.03 1u08B1 ASP 202 HA -0.09 0.01 0.70 -0.75 4.63 4.50 1u08B1 ASP 202 HB2 -0.01 0.06 0.11 -0.04 2.71 2.83 1u08B1 ASP 202 HB3 0.03 -0.00 0.35 -0.04 2.70 3.03 1u08B1 GLU 203 H -0.15 0.48 0.37 -0.55 8.60 8.76 1u08B1 GLU 203 HA -0.07 0.34 0.86 -0.75 4.29 4.67 1u08B1 GLU 203 HB2 -0.14 0.05 0.17 -0.04 2.09 2.14 1u08B1 GLU 203 HB3 -0.12 -0.03 0.24 -0.04 1.99 2.04 1u08B1 GLU 203 HG2 0.04 0.24 -0.06 -0.04 2.34 2.53 1u08B1 GLU 203 HG3 -0.07 -0.01 -0.33 -0.04 2.34 1.89 1u08B1 VAL 204 H -0.24 0.13 -0.17 -0.55 8.24 7.41 1u08B1 VAL 204 HA -0.36 -0.06 0.49 -0.75 4.13 3.45 1u08B1 VAL 204 HB -0.49 -0.05 0.06 -0.04 2.12 1.61 1u08B1 VAL 204 HG13 -0.28 -0.02 -0.13 -0.04 0.97 0.50 1u08B1 VAL 204 HG23 -0.77 0.04 -0.08 -0.04 0.95 0.09 1u08B1 TYR 205 H -0.21 0.18 -0.38 -0.55 8.29 7.34 1u08B1 TYR 205 HA -0.23 0.17 0.68 -0.75 4.56 4.42 1u08B1 TYR 205 HB2 -0.18 0.12 0.01 -0.04 3.06 2.97 1u08B1 TYR 205 HB3 -0.26 -0.03 0.19 -0.04 2.98 2.85 1u08B1 TYR 205 HD2 -0.38 0.12 -0.05 -0.04 7.15 6.80 1u08B1 TYR 205 HE2 -0.66 0.04 -0.04 -0.04 6.85 6.15 1u08B1 GLU 206 H -0.35 0.46 -0.51 -0.55 8.60 7.66 1u08B1 GLU 206 HA -0.79 0.06 0.34 -0.75 4.29 3.15 1u08B1 GLU 206 HB2 -0.80 -0.03 0.08 -0.04 2.09 1.29 1u08B1 GLU 206 HB3 -0.48 0.25 0.23 -0.04 1.99 1.95 1u08B1 GLU 206 HG2 -0.70 -0.08 0.02 -0.04 2.34 1.54 1u08B1 GLU 206 HG3 -1.46 0.01 -0.22 -0.04 2.34 0.63 1u08B1 HIS 207 H -0.21 0.07 -0.44 -0.55 8.41 7.29 1u08B1 HIS 207 HA -0.02 0.23 0.83 -0.75 4.63 4.92 1u08B1 HIS 207 HB2 0.01 -0.02 0.04 -0.04 3.26 3.26 1u08B1 HIS 207 HB3 0.12 0.09 0.23 -0.04 3.20 3.59 1u08B1 HIS 207 HD2 -0.13 -0.02 0.02 -0.04 6.97 6.80 1u08B1 HIS 207 HE1 -0.83 0.05 -0.06 -0.04 7.75 6.87 1u08B1 ILE 208 H -0.05 0.53 -0.37 -0.55 8.25 7.81 1u08B1 ILE 208 HA -0.00 0.23 0.77 -0.75 4.18 4.42 1u08B1 ILE 208 HB -0.15 -0.10 0.18 -0.04 1.89 1.78 1u08B1 ILE 208 HG12 0.27 0.15 -0.27 -0.04 1.49 1.60 1u08B1 ILE 208 HG13 0.10 -0.16 -0.36 -0.04 1.21 0.75 1u08B1 ILE 208 HG23 -0.22 0.01 -0.20 -0.04 0.93 0.47 1u08B1 ILE 208 HD13 -0.13 -0.00 -0.08 -0.04 0.88 0.62 1u08B1 ASN 209 H -0.08 0.30 -0.19 -0.55 8.53 8.02 1u08B1 ASN 209 HA -0.26 0.20 0.98 -0.75 4.76 4.94 1u08B1 ASN 209 HB2 0.10 -0.00 -0.07 -0.04 2.88 2.87 1u08B1 ASN 209 HB3 0.09 0.01 0.04 -0.04 2.79 2.89 1u08B1 ASN 209 HD21 0.10 -0.00 -0.12 -0.04 7.03 6.97 1u08B1 ASN 209 HD22 0.15 -0.05 -0.07 -0.04 7.74 7.73 1u08B1 PHE 210 H -0.21 0.75 0.24 -0.55 8.34 8.57 1u08B1 PHE 210 HA 0.11 0.14 0.59 -0.75 4.62 4.71 1u08B1 PHE 210 HB2 0.09 0.07 0.09 -0.04 3.15 3.35 1u08B1 PHE 210 HB3 0.08 -0.04 0.12 -0.04 3.06 3.17 1u08B1 PHE 210 HD2 0.12 0.05 -0.27 -0.04 7.28 7.14 1u08B1 PHE 210 HE2 0.27 0.08 -0.18 -0.04 7.38 7.50 1u08B1 PHE 210 HZ 0.40 -0.01 -0.24 -0.04 7.32 7.43 1u08B1 SER 211 H 0.13 0.05 -0.22 -0.55 8.46 7.87 1u08B1 SER 211 HA 0.13 0.11 0.53 -0.75 4.49 4.51 1u08B1 SER 211 HB2 0.09 -0.10 0.12 -0.04 3.95 4.02 1u08B1 SER 211 HB3 0.11 0.06 0.07 -0.04 3.93 4.13 1u08B1 GLN 212 H 0.09 0.15 0.22 -0.55 8.47 8.37 1u08B1 GLN 212 HA 0.09 0.17 0.51 -0.75 4.36 4.36 1u08B1 GLN 212 HB2 0.07 0.04 0.14 -0.04 2.15 2.36 1u08B1 GLN 212 HB3 0.06 -0.06 0.11 -0.04 2.02 2.09 1u08B1 GLN 212 HG2 0.05 -0.02 0.01 -0.04 2.40 2.40 1u08B1 GLN 212 HG3 0.05 0.03 -0.05 -0.04 2.39 2.38 1u08B1 GLN 212 HE21 0.05 0.00 0.04 -0.04 6.97 7.01 1u08B1 GLN 212 HE22 0.05 -0.00 0.03 -0.04 7.69 7.73 1u08B1 GLN 213 H 0.08 -0.07 -0.11 -0.55 8.47 7.81 1u08B1 GLN 213 HA 0.06 0.07 0.34 -0.75 4.36 4.08 1u08B1 GLN 213 HB2 0.08 0.08 -0.03 -0.04 2.15 2.24 1u08B1 GLN 213 HB3 0.06 -0.01 0.08 -0.04 2.02 2.11 1u08B1 GLN 213 HG2 0.05 0.04 0.05 -0.04 2.40 2.51 1u08B1 GLN 213 HG3 0.07 -0.15 0.13 -0.04 2.39 2.39 1u08B1 GLN 213 HE21 0.04 0.00 0.03 -0.04 6.97 7.00 1u08B1 GLN 213 HE22 0.05 0.01 0.04 -0.04 7.69 7.75 1u08B1 GLY 214 H 0.10 0.10 -0.80 -0.55 8.43 7.28 1u08B1 GLY 214 HA2 0.13 0.11 0.23 -0.51 4.01 3.96 1u08B1 GLY 214 HA3 0.12 0.18 0.47 -0.51 4.01 4.27 1u08B1 HIS 215 H 0.24 0.17 0.11 -0.55 8.41 8.38 1u08B1 HIS 215 HA 0.09 -0.03 0.44 -0.75 4.63 4.38 1u08B1 HIS 215 HB2 0.07 0.07 0.14 -0.04 3.26 3.51 1u08B1 HIS 215 HB3 0.13 0.00 0.17 -0.04 3.20 3.46 1u08B1 HIS 215 HD2 0.18 -0.03 -0.19 -0.04 6.97 6.88 1u08B1 HIS 215 HE1 -0.01 0.24 -0.09 -0.04 7.75 7.84 1u08B1 ALA 216 H -0.17 0.16 0.13 -0.55 8.40 7.97 1u08B1 ALA 216 HA -0.06 0.17 0.73 -0.75 4.34 4.43 1u08B1 ALA 216 HB3 0.17 0.03 -0.03 -0.04 1.41 1.54 1u08B1 SER 217 H -0.27 0.26 0.08 -0.55 8.46 7.99 1u08B1 SER 217 HA -0.32 0.21 0.82 -0.75 4.49 4.44 1u08B1 SER 217 HB2 -0.24 0.12 -0.05 -0.04 3.95 3.74 1u08B1 SER 217 HB3 -0.97 0.10 0.01 -0.04 3.93 3.03 1u08B1 VAL 218 H -0.43 0.21 0.10 -0.55 8.24 7.57 1u08B1 VAL 218 HA -1.18 0.09 0.36 -0.75 4.13 2.63 1u08B1 VAL 218 HB -0.24 -0.01 0.01 -0.04 2.12 1.85 1u08B1 VAL 218 HG13 -0.17 0.02 -0.18 -0.04 0.97 0.60 1u08B1 VAL 218 HG23 -0.15 0.02 -0.15 -0.04 0.95 0.64 1u08B1 LEU 219 H -0.43 -0.00 -0.30 -0.55 8.37 7.10 1u08B1 LEU 219 HA -0.20 0.16 0.33 -0.75 4.35 3.88 1u08B1 LEU 219 HB2 -0.48 -0.01 -0.06 -0.04 1.64 1.04 1u08B1 LEU 219 HB3 0.30 0.10 0.01 -0.04 1.64 2.00 1u08B1 LEU 219 HG -0.16 -0.15 -0.01 -0.04 1.64 1.28 1u08B1 LEU 219 HD13 0.13 0.01 -0.03 -0.04 0.93 0.99 1u08B1 LEU 219 HD23 0.05 0.03 -0.09 -0.04 0.89 0.83 1u08B1 ALA 220 H -0.38 0.26 -0.65 -0.55 8.40 7.08 1u08B1 ALA 220 HA -0.04 0.27 0.59 -0.75 4.34 4.41 1u08B1 ALA 220 HB3 -0.10 0.01 0.07 -0.04 1.41 1.35 1u08B1 HIS 221 H -0.21 0.30 -0.37 -0.55 8.41 7.59 1u08B1 HIS 221 HA -0.19 0.18 0.74 -0.75 4.63 4.60 1u08B1 HIS 221 HB2 -0.25 -0.00 0.01 -0.04 3.26 2.98 1u08B1 HIS 221 HB3 -0.26 0.03 0.16 -0.04 3.20 3.09 1u08B1 HIS 221 HD2 0.02 -0.03 -0.18 -0.04 6.97 6.74 1u08B1 HIS 221 HE1 -1.14 0.06 0.00 -0.04 7.75 6.63 1u08B1 PRO 222 HA -0.25 0.12 0.31 -0.51 4.44 4.11 1u08B1 PRO 222 HB2 -0.28 -0.04 0.05 -0.04 2.28 1.97 1u08B1 PRO 222 HB3 -0.19 0.05 0.05 -0.04 2.02 1.89 1u08B1 PRO 222 HG2 -0.21 0.02 0.08 -0.04 2.03 1.88 1u08B1 PRO 222 HG3 -0.18 0.13 0.03 -0.04 2.03 1.97 1u08B1 PRO 222 HD2 -0.56 -0.01 0.20 -0.04 3.68 3.28 1u08B1 PRO 222 HD3 -0.29 0.52 0.36 -0.04 3.65 4.20 1u08B1 GLN 223 H -0.30 0.06 -0.19 -0.55 8.47 7.49 1u08B1 GLN 223 HA -0.39 0.18 0.65 -0.75 4.36 4.04 1u08B1 GLN 223 HB2 -1.67 -0.07 0.07 -0.04 2.15 0.44 1u08B1 GLN 223 HB3 -2.33 0.10 -0.03 -0.04 2.02 -0.28 1u08B1 GLN 223 HG2 -0.49 0.06 -0.01 -0.04 2.40 1.92 1u08B1 GLN 223 HG3 -0.41 -0.00 -0.08 -0.04 2.39 1.85 1u08B1 GLN 223 HE21 -0.08 -0.01 -0.01 -0.04 6.97 6.82 1u08B1 GLN 223 HE22 0.07 0.05 -0.02 -0.04 7.69 7.74 1u08B1 LEU 224 H -0.27 0.03 -0.08 -0.55 8.37 7.51 1u08B1 LEU 224 HA 0.03 0.13 0.31 -0.75 4.35 4.06 1u08B1 LEU 224 HB2 -0.26 0.05 0.09 -0.04 1.64 1.48 1u08B1 LEU 224 HB3 -0.07 -0.01 -0.06 -0.04 1.64 1.45 1u08B1 LEU 224 HG -0.47 -0.06 0.02 -0.04 1.64 1.08 1u08B1 LEU 224 HD13 -0.10 0.02 -0.00 -0.04 0.93 0.81 1u08B1 LEU 224 HD23 0.26 0.02 -0.12 -0.04 0.89 1.01 1u08B1 ARG 225 H -0.16 0.49 -0.36 -0.55 8.46 7.87 1u08B1 ARG 225 HA -0.13 -0.05 0.25 -0.75 4.34 3.66 1u08B1 ARG 225 HB2 -0.28 0.10 -0.05 -0.04 1.90 1.63 1u08B1 ARG 225 HB3 -0.25 0.13 -0.03 -0.04 1.80 1.60 1u08B1 ARG 225 HG2 -0.24 -0.03 -0.35 -0.04 1.67 1.01 1u08B1 ARG 225 HG3 -0.38 -0.09 -0.06 -0.04 1.67 1.10 1u08B1 ARG 225 HD2 -0.44 0.03 -0.08 -0.04 3.22 2.69 1u08B1 ARG 225 HD3 -1.08 -0.10 -0.13 -0.04 3.22 1.87 1u08B1 GLU 226 H -0.12 0.35 -0.31 -0.55 8.60 7.97 1u08B1 GLU 226 HA -0.03 -0.01 0.49 -0.75 4.29 3.98 1u08B1 GLU 226 HB2 -0.05 0.17 0.14 -0.04 2.09 2.31 1u08B1 GLU 226 HB3 0.00 -0.06 0.16 -0.04 1.99 2.05 1u08B1 GLU 226 HG2 -0.12 0.21 0.13 -0.04 2.34 2.51 1u08B1 GLU 226 HG3 -0.05 -0.06 0.07 -0.04 2.34 2.26 1u08B1 ARG 227 H 0.03 0.49 -0.47 -0.55 8.46 7.96 1u08B1 ARG 227 HA 0.19 0.13 0.92 -0.75 4.34 4.83 1u08B1 ARG 227 HB2 0.05 0.01 0.21 -0.04 1.90 2.13 1u08B1 ARG 227 HB3 0.10 -0.02 -0.08 -0.04 1.80 1.75 1u08B1 ARG 227 HG2 0.17 -0.00 0.01 -0.04 1.67 1.81 1u08B1 ARG 227 HG3 0.13 -0.02 -0.10 -0.04 1.67 1.64 1u08B1 ARG 227 HD2 0.27 -0.16 -0.04 -0.04 3.22 3.24 1u08B1 ARG 227 HD3 0.06 0.41 0.16 -0.04 3.22 3.81 1u08B1 ALA 228 H 0.05 0.39 0.04 -0.55 8.40 8.33 1u08B1 ALA 228 HA 0.11 0.21 1.21 -0.75 4.34 5.11 1u08B1 ALA 228 HB3 0.01 -0.05 -0.10 -0.04 1.41 1.23 1u08B1 VAL 229 H 0.02 0.75 0.46 -0.55 8.24 8.91 1u08B1 VAL 229 HA -0.00 0.35 1.02 -0.75 4.13 4.74 1u08B1 VAL 229 HB -0.02 -0.11 0.19 -0.04 2.12 2.14 1u08B1 VAL 229 HG13 -0.03 -0.02 -0.22 -0.04 0.97 0.66 1u08B1 VAL 229 HG23 -0.02 0.03 -0.14 -0.04 0.95 0.77 1u08B1 ALA 230 H -0.01 0.67 0.36 -0.55 8.40 8.88 1u08B1 ALA 230 HA -0.08 0.16 0.98 -0.75 4.34 4.64 1u08B1 ALA 230 HB3 -0.05 -0.02 0.11 -0.04 1.41 1.41 1u08B1 VAL 231 H -0.12 0.55 0.41 -0.55 8.24 8.53 1u08B1 VAL 231 HA -0.19 0.33 1.14 -0.75 4.13 4.66 1u08B1 VAL 231 HB -0.11 -0.11 0.15 -0.04 2.12 2.00 1u08B1 VAL 231 HG13 -0.14 -0.01 -0.09 -0.04 0.97 0.68 1u08B1 VAL 231 HG23 -0.06 0.03 -0.26 -0.04 0.95 0.62 1u08B1 SER 232 H -0.56 0.71 0.41 -0.55 8.46 8.47 1u08B1 SER 232 HA -0.43 0.16 0.79 -0.75 4.49 4.25 1u08B1 SER 232 HB2 -1.88 0.02 -0.03 -0.04 3.95 2.01 1u08B1 SER 232 HB3 -0.70 -0.02 0.01 -0.04 3.93 3.18 1u08B1 SER 233 H -0.40 0.36 0.18 -0.55 8.46 8.06 1u08B1 SER 233 HA -0.26 0.11 1.06 -0.75 4.49 4.65 1u08B1 SER 233 HB2 -0.21 0.01 -0.01 -0.04 3.95 3.69 1u08B1 SER 233 HB3 -0.27 0.11 0.19 -0.04 3.93 3.91 1u08B1 PHE 234 H -0.05 0.56 0.37 -0.55 8.34 8.68 1u08B1 PHE 234 HA 0.00 0.12 0.49 -0.75 4.62 4.48 1u08B1 PHE 234 HB2 0.17 0.16 0.15 -0.04 3.15 3.59 1u08B1 PHE 234 HB3 0.30 0.02 -0.01 -0.04 3.06 3.32 1u08B1 PHE 234 HD2 0.20 -0.02 -0.14 -0.04 7.28 7.28 1u08B1 PHE 234 HE2 0.22 0.05 -0.14 -0.04 7.38 7.47 1u08B1 PHE 234 HZ 0.05 0.06 -0.15 -0.04 7.32 7.23 1u08B1 GLY 235 H 0.16 0.14 0.01 -0.55 8.43 8.19 1u08B1 GLY 235 HA2 0.11 0.20 0.15 -0.51 4.01 3.95 1u08B1 GLY 235 HA3 0.10 0.03 0.19 -0.51 4.01 3.82 1u08B1 LYS 236 H -0.02 0.04 -0.43 -0.55 8.42 7.45 1u08B1 LYS 236 HA 0.10 0.10 0.47 -0.75 4.32 4.24 1u08B1 LYS 236 HB2 -0.20 0.13 0.13 -0.04 1.87 1.89 1u08B1 LYS 236 HB3 -0.21 0.08 -0.03 -0.04 1.79 1.58 1u08B1 LYS 236 HG2 -0.12 -0.16 -0.01 -0.04 1.46 1.13 1u08B1 LYS 236 HG3 -0.43 -0.04 -0.02 -0.04 1.46 0.93 1u08B1 LYS 236 HD2 -0.01 0.07 0.01 -0.04 1.69 1.72 1u08B1 LYS 236 HD3 0.09 -0.02 -0.04 -0.04 1.68 1.68 1u08B1 LYS 236 HE2 -0.18 -0.11 -0.02 -0.04 2.99 2.65 1u08B1 LYS 236 HE3 -0.13 0.01 -0.02 -0.04 2.99 2.82 1u08B1 THR 237 H -0.07 0.27 -0.06 -0.55 8.28 7.87 1u08B1 THR 237 HA -0.01 0.12 0.56 -0.75 4.39 4.31 1u08B1 THR 237 HB -0.27 -0.02 0.17 -0.04 4.32 4.16 1u08B1 THR 237 HG23 -0.43 0.00 -0.07 -0.04 1.22 0.69 1u08B1 TYR 238 H -0.05 0.54 -0.14 -0.55 8.29 8.09 1u08B1 TYR 238 HA -0.35 0.26 0.91 -0.75 4.56 4.63 1u08B1 TYR 238 HB2 -0.17 0.02 0.05 -0.04 3.06 2.92 1u08B1 TYR 238 HB3 -0.25 -0.05 0.18 -0.04 2.98 2.82 1u08B1 TYR 238 HD2 -0.17 0.00 -0.00 -0.04 7.15 6.93 1u08B1 TYR 238 HE2 -0.32 0.01 -0.06 -0.04 6.85 6.45 1u08B1 HIS 239 H -0.07 0.26 -0.52 -0.55 8.41 7.53 1u08B1 HIS 239 HA 0.13 0.05 0.29 -0.75 4.63 4.35 1u08B1 HIS 239 HB2 0.16 0.04 -0.18 -0.04 3.26 3.24 1u08B1 HIS 239 HB3 0.18 0.01 -0.01 -0.04 3.20 3.34 1u08B1 HIS 239 HD2 0.16 -0.03 -0.14 -0.04 6.97 6.92 1u08B1 HIS 239 HE1 0.41 0.00 -0.03 -0.04 7.75 8.09 1u08B1 MET 240 H 0.00 0.26 -0.37 -0.55 8.47 7.82 1u08B1 MET 240 HA -0.06 0.19 0.82 -0.75 4.52 4.72 1u08B1 MET 240 HB2 -0.64 -0.01 0.04 -0.04 2.15 1.49 1u08B1 MET 240 HB3 -0.79 -0.09 0.10 -0.04 2.03 1.21 1u08B1 MET 240 HG2 -0.16 0.08 0.07 -0.04 2.63 2.58 1u08B1 MET 240 HG3 -0.21 0.25 -0.30 -0.04 2.56 2.26 1u08B1 MET 240 HE3 -0.94 -0.01 -0.05 -0.04 2.10 1.06 1u08B1 THR 241 H 0.04 0.32 -0.06 -0.55 8.28 8.02 1u08B1 THR 241 HA 0.07 -0.13 0.31 -0.75 4.39 3.89 1u08B1 THR 241 HB 0.03 -0.02 0.02 -0.04 4.32 4.31 1u08B1 THR 241 HG23 0.15 0.02 -0.05 -0.04 1.22 1.30 1u08B1 GLY 242 H 0.07 0.14 -0.34 -0.55 8.43 7.76 1u08B1 GLY 242 HA2 0.06 0.13 0.43 -0.51 4.01 4.12 1u08B1 GLY 242 HA3 0.11 0.08 0.25 -0.51 4.01 3.94 1u08B1 TRP 243 H 0.36 0.38 -0.40 -0.55 7.97 7.76 1u08B1 TRP 243 HA 0.02 0.16 0.56 -0.75 4.62 4.61 1u08B1 TRP 243 HB2 0.07 0.16 0.07 -0.04 3.23 3.49 1u08B1 TRP 243 HB3 0.05 -0.06 -0.05 -0.04 3.23 3.13 1u08B1 TRP 243 HD1 0.02 -0.10 -0.32 -0.04 7.22 6.77 1u08B1 TRP 243 HE1 0.02 0.02 -0.07 -0.04 10.20 10.13 1u08B1 TRP 243 HE3 -0.01 -0.03 -0.06 -0.04 7.59 7.45 1u08B1 TRP 243 HZ2 -0.01 0.01 -0.05 -0.04 7.44 7.35 1u08B1 TRP 243 HZ3 -0.08 0.01 -0.08 -0.04 7.13 6.93 1u08B1 TRP 243 HH2 -0.06 0.06 -0.25 -0.04 7.19 6.90 1u08B1 LYS 244 H 0.20 0.21 -0.23 -0.55 8.42 8.05 1u08B1 LYS 244 HA 0.12 -0.14 0.31 -0.75 4.32 3.85 1u08B1 LYS 244 HB2 0.08 0.13 -0.38 -0.04 1.87 1.65 1u08B1 LYS 244 HB3 0.07 0.02 -0.07 -0.04 1.79 1.76 1u08B1 LYS 244 HG2 0.07 0.07 -0.07 -0.04 1.46 1.49 1u08B1 LYS 244 HG3 0.04 0.06 -0.05 -0.04 1.46 1.46 1u08B1 LYS 244 HD2 0.05 0.12 0.01 -0.04 1.69 1.83 1u08B1 LYS 244 HD3 0.06 -0.17 0.06 -0.04 1.68 1.59 1u08B1 LYS 244 HE2 0.03 0.09 0.03 -0.04 2.99 3.10 1u08B1 LYS 244 HE3 0.03 0.06 0.00 -0.04 2.99 3.04 1u08B1 VAL 245 H 0.22 0.04 0.02 -0.55 8.24 7.97 1u08B1 VAL 245 HA 0.17 0.32 0.99 -0.75 4.13 4.85 1u08B1 VAL 245 HB 0.41 -0.13 0.01 -0.04 2.12 2.37 1u08B1 VAL 245 HG13 0.39 0.02 -0.09 -0.04 0.97 1.25 1u08B1 VAL 245 HG23 0.18 0.08 -0.24 -0.04 0.95 0.93 1u08B1 GLY 246 H 0.11 0.79 0.33 -0.55 8.43 9.12 1u08B1 GLY 246 HA2 -0.22 -0.05 0.72 -0.51 4.01 3.95 1u08B1 GLY 246 HA3 -0.11 0.01 0.25 -0.51 4.01 3.65 1u08B1 TYR 247 H -0.41 0.46 0.32 -0.55 8.29 8.10 1u08B1 TYR 247 HA -0.09 0.25 0.61 -0.75 4.56 4.57 1u08B1 TYR 247 HB2 -0.07 0.12 -0.02 -0.04 3.06 3.05 1u08B1 TYR 247 HB3 -0.06 0.07 -0.17 -0.04 2.98 2.78 1u08B1 TYR 247 HD2 -0.40 0.03 -0.45 -0.04 7.15 6.29 1u08B1 TYR 247 HE2 -0.44 0.02 -0.19 -0.04 6.85 6.20 1u08B1 CYS 248 H 0.11 0.51 0.34 -0.55 8.50 8.91 1u08B1 CYS 248 HA -0.03 0.32 1.08 -0.75 4.58 5.20 1u08B1 CYS 248 HB2 -0.02 0.07 -0.02 -0.04 2.97 2.96 1u08B1 CYS 248 HB3 -0.05 -0.11 -0.07 -0.04 2.97 2.70 1u08B1 VAL 249 H 0.04 0.48 0.37 -0.55 8.24 8.58 1u08B1 VAL 249 HA 0.07 0.40 1.06 -0.75 4.13 4.90 1u08B1 VAL 249 HB 0.10 -0.10 0.16 -0.04 2.12 2.24 1u08B1 VAL 249 HG13 0.13 0.02 -0.11 -0.04 0.97 0.97 1u08B1 VAL 249 HG23 0.19 -0.01 -0.15 -0.04 0.95 0.93 1u08B1 ALA 250 H 0.04 0.66 0.36 -0.55 8.40 8.91 1u08B1 ALA 250 HA 0.04 0.32 0.73 -0.75 4.34 4.67 1u08B1 ALA 250 HB3 0.01 -0.03 -0.08 -0.04 1.41 1.27 1u08B1 PRO 251 HA 0.04 -0.01 0.50 -0.51 4.44 4.45 1u08B1 PRO 251 HB2 0.05 -0.09 0.07 -0.04 2.28 2.27 1u08B1 PRO 251 HB3 0.04 0.01 0.18 -0.04 2.02 2.20 1u08B1 PRO 251 HG2 0.05 0.33 0.00 -0.04 2.03 2.37 1u08B1 PRO 251 HG3 0.01 0.03 0.14 -0.04 2.03 2.17 1u08B1 PRO 251 HD2 0.05 0.04 0.15 -0.04 3.68 3.88 1u08B1 PRO 251 HD3 0.03 0.39 0.31 -0.04 3.65 4.34 1u08B1 ALA 252 H 0.03 0.08 0.17 -0.55 8.40 8.14 1u08B1 ALA 252 HA 0.02 0.26 0.30 -0.75 4.34 4.16 1u08B1 ALA 252 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 1u08B1 PRO 253 HA 0.02 0.06 0.42 -0.51 4.44 4.43 1u08B1 PRO 253 HB2 0.06 0.09 -0.02 -0.04 2.28 2.37 1u08B1 PRO 253 HB3 0.04 0.05 0.06 -0.04 2.02 2.13 1u08B1 PRO 253 HG2 0.05 0.10 0.05 -0.04 2.03 2.19 1u08B1 PRO 253 HG3 0.03 0.02 0.06 -0.04 2.03 2.10 1u08B1 PRO 253 HD2 0.04 0.09 -0.20 -0.04 3.68 3.57 1u08B1 PRO 253 HD3 0.03 0.00 0.13 -0.04 3.65 3.76 1u08B1 ILE 254 H 0.02 0.22 -0.27 -0.55 8.25 7.67 1u08B1 ILE 254 HA -0.08 0.12 0.50 -0.75 4.18 3.97 1u08B1 ILE 254 HB 0.00 0.07 0.01 -0.04 1.89 1.93 1u08B1 ILE 254 HG12 -0.08 0.04 -0.06 -0.04 1.49 1.35 1u08B1 ILE 254 HG13 0.07 -0.10 -0.03 -0.04 1.21 1.12 1u08B1 ILE 254 HG23 -0.12 -0.00 -0.21 -0.04 0.93 0.56 1u08B1 ILE 254 HD13 0.20 0.03 -0.09 -0.04 0.88 0.99 1u08B1 SER 255 H 0.00 0.77 -0.11 -0.55 8.46 8.58 1u08B1 SER 255 HA -0.02 -0.04 0.29 -0.75 4.49 3.97 1u08B1 SER 255 HB2 0.00 0.15 0.07 -0.04 3.95 4.14 1u08B1 SER 255 HB3 -0.01 -0.04 -0.11 -0.04 3.93 3.73 1u08B1 ALA 256 H -0.00 0.51 -0.38 -0.55 8.40 7.98 1u08B1 ALA 256 HA -0.00 -0.00 0.38 -0.75 4.34 3.96 1u08B1 ALA 256 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 1u08B1 GLU 257 H -0.02 0.38 -0.25 -0.55 8.60 8.16 1u08B1 GLU 257 HA 0.00 0.01 0.49 -0.75 4.29 4.04 1u08B1 GLU 257 HB2 -0.07 0.11 0.10 -0.04 2.09 2.19 1u08B1 GLU 257 HB3 -0.04 0.06 0.07 -0.04 1.99 2.04 1u08B1 GLU 257 HG2 -0.02 0.18 0.12 -0.04 2.34 2.58 1u08B1 GLU 257 HG3 -0.04 0.03 0.04 -0.04 2.34 2.34 1u08B1 ILE 258 H -0.02 0.40 -0.30 -0.55 8.25 7.78 1u08B1 ILE 258 HA 0.00 0.12 0.38 -0.75 4.18 3.93 1u08B1 ILE 258 HB -0.02 0.14 0.08 -0.04 1.89 2.05 1u08B1 ILE 258 HG12 -0.04 -0.03 -0.12 -0.04 1.49 1.26 1u08B1 ILE 258 HG13 -0.05 0.28 -0.07 -0.04 1.21 1.33 1u08B1 ILE 258 HG23 -0.00 -0.05 -0.23 -0.04 0.93 0.61 1u08B1 ILE 258 HD13 -0.03 -0.04 -0.18 -0.04 0.88 0.59 1u08B1 ARG 259 H 0.00 0.63 -0.19 -0.55 8.46 8.34 1u08B1 ARG 259 HA 0.08 -0.04 0.36 -0.75 4.34 3.98 1u08B1 ARG 259 HB2 0.00 0.18 0.15 -0.04 1.90 2.18 1u08B1 ARG 259 HB3 0.00 -0.09 -0.02 -0.04 1.80 1.65 1u08B1 ARG 259 HG2 -0.02 -0.07 -0.02 -0.04 1.67 1.51 1u08B1 ARG 259 HG3 -0.02 0.12 0.00 -0.04 1.67 1.74 1u08B1 ARG 259 HD2 -0.01 0.03 -0.20 -0.04 3.22 2.99 1u08B1 ARG 259 HD3 -0.02 -0.09 -0.03 -0.04 3.22 3.04 1u08B1 LYS 260 H 0.02 0.44 -0.21 -0.55 8.42 8.11 1u08B1 LYS 260 HA 0.01 -0.02 0.35 -0.75 4.32 3.90 1u08B1 LYS 260 HB2 0.05 0.14 0.12 -0.04 1.87 2.14 1u08B1 LYS 260 HB3 0.11 -0.03 -0.01 -0.04 1.79 1.83 1u08B1 LYS 260 HG2 0.06 -0.08 0.03 -0.04 1.46 1.43 1u08B1 LYS 260 HG3 0.03 0.21 0.07 -0.04 1.46 1.73 1u08B1 LYS 260 HD2 0.04 0.05 0.00 -0.04 1.69 1.73 1u08B1 LYS 260 HD3 0.06 -0.03 -0.00 -0.04 1.68 1.67 1u08B1 LYS 260 HE2 0.04 -0.05 -0.02 -0.04 2.99 2.92 1u08B1 LYS 260 HE3 0.03 0.01 -0.08 -0.04 2.99 2.91 1u08B1 VAL 261 H 0.07 0.36 -0.39 -0.55 8.24 7.72 1u08B1 VAL 261 HA 0.17 0.07 0.43 -0.75 4.13 4.04 1u08B1 VAL 261 HB 0.09 0.10 0.16 -0.04 2.12 2.43 1u08B1 VAL 261 HG13 0.17 -0.03 -0.17 -0.04 0.97 0.90 1u08B1 VAL 261 HG23 0.06 0.03 -0.07 -0.04 0.95 0.93 1u08B1 HIS 262 H 0.14 0.68 0.04 -0.55 8.41 8.73 1u08B1 HIS 262 HA 0.04 -0.07 0.37 -0.75 4.63 4.21 1u08B1 HIS 262 HB2 0.00 -0.05 0.02 -0.04 3.26 3.20 1u08B1 HIS 262 HB3 -0.04 0.10 0.15 -0.04 3.20 3.37 1u08B1 HIS 262 HD2 -0.14 -0.02 -0.06 -0.04 6.97 6.71 1u08B1 HIS 262 HE1 -0.03 -0.16 -0.31 -0.04 7.75 7.20 1u08B1 GLN 263 H -0.13 0.77 -0.16 -0.55 8.47 8.40 1u08B1 GLN 263 HA -0.49 -0.01 0.48 -0.75 4.36 3.58 1u08B1 GLN 263 HB2 -0.29 -0.09 0.13 -0.04 2.15 1.87 1u08B1 GLN 263 HB3 -0.31 0.33 0.13 -0.04 2.02 2.13 1u08B1 GLN 263 HG2 -1.79 0.11 -0.17 -0.04 2.40 0.51 1u08B1 GLN 263 HG3 -0.52 -0.08 -0.08 -0.04 2.39 1.67 1u08B1 GLN 263 HE21 -0.00 -0.05 -0.00 -0.04 6.97 6.88 1u08B1 GLN 263 HE22 -0.05 -0.02 -0.00 -0.04 7.69 7.58 1u08B1 TYR 264 H -0.10 0.53 -0.45 -0.55 8.29 7.71 1u08B1 TYR 264 HA 0.01 0.12 0.84 -0.75 4.56 4.78 1u08B1 TYR 264 HB2 0.02 0.12 0.06 -0.04 3.06 3.22 1u08B1 TYR 264 HB3 0.01 -0.06 0.13 -0.04 2.98 3.02 1u08B1 TYR 264 HD2 0.01 0.08 0.03 -0.04 7.15 7.24 1u08B1 TYR 264 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.78 1u08B1 LEU 265 H -0.05 0.46 -0.04 -0.55 8.37 8.20 1u08B1 LEU 265 HA 0.04 0.10 0.66 -0.75 4.35 4.40 1u08B1 LEU 265 HB2 0.05 0.08 0.20 -0.04 1.64 1.93 1u08B1 LEU 265 HB3 0.03 -0.10 -0.00 -0.04 1.64 1.53 1u08B1 LEU 265 HG -0.05 -0.04 -0.02 -0.04 1.64 1.49 1u08B1 LEU 265 HD13 0.20 0.04 -0.15 -0.04 0.93 0.98 1u08B1 LEU 265 HD23 0.21 -0.04 -0.11 -0.04 0.89 0.90 1u08B1 THR 266 H -0.16 0.22 0.20 -0.55 8.28 7.99 1u08B1 THR 266 HA 0.02 0.18 0.75 -0.75 4.39 4.59 1u08B1 THR 266 HB 0.06 0.06 0.10 -0.04 4.32 4.49 1u08B1 THR 266 HG23 0.03 -0.03 -0.19 -0.04 1.22 0.99 1u08B1 PHE 267 H -0.30 0.12 0.07 -0.55 8.34 7.68 1u08B1 PHE 267 HA -0.38 0.06 0.50 -0.75 4.62 4.04 1u08B1 PHE 267 HB2 -0.19 0.10 -0.02 -0.04 3.15 3.00 1u08B1 PHE 267 HB3 -0.16 0.11 0.33 -0.04 3.06 3.30 1u08B1 PHE 267 HD2 -0.28 0.09 0.03 -0.04 7.28 7.09 1u08B1 PHE 267 HE2 -0.24 -0.02 -0.01 -0.04 7.38 7.07 1u08B1 PHE 267 HZ -0.15 -0.07 0.00 -0.04 7.32 7.07 1u08B1 SER 268 H 0.12 0.62 0.10 -0.55 8.46 8.75 1u08B1 SER 268 HA -0.05 0.27 0.67 -0.75 4.49 4.61 1u08B1 SER 268 HB2 0.05 -0.13 0.01 -0.04 3.95 3.84 1u08B1 SER 268 HB3 -0.15 0.12 -0.21 -0.04 3.93 3.65 1u08B1 VAL 269 H 0.06 0.18 0.03 -0.55 8.24 7.96 1u08B1 VAL 269 HA 0.08 0.19 0.82 -0.75 4.13 4.47 1u08B1 VAL 269 HB 0.06 -0.03 -0.12 -0.04 2.12 1.99 1u08B1 VAL 269 HG13 0.08 0.02 -0.13 -0.04 0.97 0.90 1u08B1 VAL 269 HG23 0.12 -0.00 -0.48 -0.04 0.95 0.55 1u08B1 ASN 270 H 0.03 0.18 0.10 -0.55 8.53 8.30 1u08B1 ASN 270 HA -0.01 0.04 0.34 -0.75 4.76 4.38 1u08B1 ASN 270 HB2 -0.04 0.11 0.16 -0.04 2.88 3.08 1u08B1 ASN 270 HB3 -0.04 -0.03 0.12 -0.04 2.79 2.80 1u08B1 ASN 270 HD21 -0.16 0.01 0.01 -0.04 7.03 6.86 1u08B1 ASN 270 HD22 -0.10 0.08 0.04 -0.04 7.74 7.72 1u08B1 THR 271 H -0.01 0.16 0.13 -0.55 8.28 8.01 1u08B1 THR 271 HA -0.02 0.01 0.50 -0.75 4.39 4.13 1u08B1 THR 271 HB -0.03 0.17 0.08 -0.04 4.32 4.50 1u08B1 THR 271 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 1u08B1 PRO 272 HA -0.06 0.07 0.47 -0.51 4.44 4.41 1u08B1 PRO 272 HB2 -0.11 -0.05 0.02 -0.04 2.28 2.09 1u08B1 PRO 272 HB3 -0.03 0.08 0.01 -0.04 2.02 2.05 1u08B1 PRO 272 HG2 -0.08 0.02 0.03 -0.04 2.03 1.96 1u08B1 PRO 272 HG3 -0.04 0.17 -0.11 -0.04 2.03 2.01 1u08B1 PRO 272 HD2 -0.06 -0.03 0.17 -0.04 3.68 3.71 1u08B1 PRO 272 HD3 -0.05 0.45 0.24 -0.04 3.65 4.26 1u08B1 ALA 273 H -0.13 0.17 -0.31 -0.55 8.40 7.59 1u08B1 ALA 273 HA -0.13 0.02 0.35 -0.75 4.34 3.83 1u08B1 ALA 273 HB3 -0.13 0.06 -0.00 -0.04 1.41 1.30 1u08B1 GLN 274 H -0.04 0.48 -0.26 -0.55 8.47 8.11 1u08B1 GLN 274 HA -0.03 -0.00 0.41 -0.75 4.36 3.99 1u08B1 GLN 274 HB2 -0.05 0.22 0.21 -0.04 2.15 2.50 1u08B1 GLN 274 HB3 -0.03 -0.15 0.03 -0.04 2.02 1.82 1u08B1 GLN 274 HG2 0.05 -0.08 -0.01 -0.04 2.40 2.32 1u08B1 GLN 274 HG3 0.01 0.47 -0.03 -0.04 2.39 2.80 1u08B1 GLN 274 HE21 0.01 -0.05 0.04 -0.04 6.97 6.93 1u08B1 GLN 274 HE22 0.02 0.46 -0.13 -0.04 7.69 8.00 1u08B1 LEU 275 H -0.15 0.53 -0.04 -0.55 8.37 8.16 1u08B1 LEU 275 HA -0.20 -0.05 0.44 -0.75 4.35 3.79 1u08B1 LEU 275 HB2 -0.66 0.16 0.20 -0.04 1.64 1.29 1u08B1 LEU 275 HB3 -1.30 -0.02 0.05 -0.04 1.64 0.33 1u08B1 LEU 275 HG -0.20 0.02 0.10 -0.04 1.64 1.52 1u08B1 LEU 275 HD13 -0.22 0.02 0.01 -0.04 0.93 0.70 1u08B1 LEU 275 HD23 -0.18 -0.03 0.03 -0.04 0.89 0.68 1u08B1 ALA 276 H -0.05 0.62 -0.21 -0.55 8.40 8.21 1u08B1 ALA 276 HA 0.11 0.01 0.34 -0.75 4.34 4.05 1u08B1 ALA 276 HB3 0.11 0.05 -0.03 -0.04 1.41 1.50 1u08B1 LEU 277 H -0.06 0.67 -0.11 -0.55 8.37 8.33 1u08B1 LEU 277 HA -0.27 -0.03 0.38 -0.75 4.35 3.68 1u08B1 LEU 277 HB2 -0.24 0.13 0.16 -0.04 1.64 1.64 1u08B1 LEU 277 HB3 -0.75 -0.06 -0.02 -0.04 1.64 0.77 1u08B1 LEU 277 HG 0.02 0.11 0.03 -0.04 1.64 1.77 1u08B1 LEU 277 HD13 -0.07 -0.03 -0.13 -0.04 0.93 0.65 1u08B1 LEU 277 HD23 -0.36 -0.03 -0.04 -0.04 0.89 0.42 1u08B1 ALA 278 H -0.10 0.46 -0.37 -0.55 8.40 7.85 1u08B1 ALA 278 HA -0.05 0.02 0.37 -0.75 4.34 3.93 1u08B1 ALA 278 HB3 -0.05 0.03 -0.03 -0.04 1.41 1.32 1u08B1 ASP 279 H -0.00 0.53 -0.14 -0.55 8.40 8.24 1u08B1 ASP 279 HA 0.06 0.02 0.38 -0.75 4.63 4.34 1u08B1 ASP 279 HB2 0.01 0.14 0.19 -0.04 2.71 3.02 1u08B1 ASP 279 HB3 0.12 -0.05 0.00 -0.04 2.70 2.73 1u08B1 MET 280 H -0.03 0.55 -0.16 -0.55 8.47 8.29 1u08B1 MET 280 HA 0.18 -0.03 0.31 -0.75 4.52 4.23 1u08B1 MET 280 HB2 -0.19 -0.01 0.05 -0.04 2.15 1.95 1u08B1 MET 280 HB3 -0.30 0.13 0.08 -0.04 2.03 1.89 1u08B1 MET 280 HG2 -1.09 -0.03 -0.04 -0.04 2.63 1.43 1u08B1 MET 280 HG3 -0.25 0.06 -0.20 -0.04 2.56 2.14 1u08B1 MET 280 HE3 -0.20 0.02 0.02 -0.04 2.10 1.90 1u08B1 LEU 281 H -0.02 0.49 -0.24 -0.55 8.37 8.05 1u08B1 LEU 281 HA 0.13 0.02 0.35 -0.75 4.35 4.09 1u08B1 LEU 281 HB2 0.03 0.10 0.14 -0.04 1.64 1.87 1u08B1 LEU 281 HB3 0.08 0.01 -0.06 -0.04 1.64 1.63 1u08B1 LEU 281 HG 0.10 0.03 0.01 -0.04 1.64 1.74 1u08B1 LEU 281 HD13 0.17 -0.02 -0.17 -0.04 0.93 0.86 1u08B1 LEU 281 HD23 0.29 -0.01 -0.03 -0.04 0.89 1.11 1u08B1 ARG 282 H 0.03 0.47 -0.18 -0.55 8.46 8.22 1u08B1 ARG 282 HA 0.02 0.05 0.50 -0.75 4.34 4.15 1u08B1 ARG 282 HB2 0.03 0.08 0.15 -0.04 1.90 2.11 1u08B1 ARG 282 HB3 0.01 -0.05 0.02 -0.04 1.80 1.74 1u08B1 ARG 282 HG2 0.01 -0.03 0.02 -0.04 1.67 1.63 1u08B1 ARG 282 HG3 0.01 0.01 0.04 -0.04 1.67 1.70 1u08B1 ARG 282 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 1u08B1 ARG 282 HD3 0.00 -0.05 -0.02 -0.04 3.22 3.11 1u08B1 ALA 283 H 0.02 0.61 -0.05 -0.55 8.40 8.43 1u08B1 ALA 283 HA -0.06 0.08 0.60 -0.75 4.34 4.20 1u08B1 ALA 283 HB3 -0.16 -0.04 0.03 -0.04 1.41 1.20 1u08B1 GLU 284 H -0.03 0.55 -0.19 -0.55 8.60 8.39 1u08B1 GLU 284 HA -0.06 0.15 0.80 -0.75 4.29 4.43 1u08B1 GLU 284 HB2 -0.04 0.04 0.12 -0.04 2.09 2.17 1u08B1 GLU 284 HB3 0.07 -0.12 0.19 -0.04 1.99 2.09 1u08B1 GLU 284 HG2 -0.06 -0.02 0.03 -0.04 2.34 2.25 1u08B1 GLU 284 HG3 -0.17 0.19 -0.32 -0.04 2.34 2.01 1u08B1 PRO 285 HA 0.02 0.12 0.52 -0.51 4.44 4.58 1u08B1 PRO 285 HB2 -0.05 -0.04 0.01 -0.04 2.28 2.16 1u08B1 PRO 285 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 1u08B1 PRO 285 HG2 -0.02 0.02 0.04 -0.04 2.03 2.02 1u08B1 PRO 285 HG3 0.00 0.31 0.08 -0.04 2.03 2.39 1u08B1 PRO 285 HD2 -0.05 0.03 0.02 -0.04 3.68 3.63 1u08B1 PRO 285 HD3 -0.04 0.15 -0.79 -0.04 3.65 2.93 1u08B1 GLU 286 H -0.13 0.18 -0.13 -0.55 8.60 7.98 1u08B1 GLU 286 HA -0.46 0.18 0.70 -0.75 4.29 3.96 1u08B1 GLU 286 HB2 -0.13 0.02 -0.02 -0.04 2.09 1.92 1u08B1 GLU 286 HB3 -0.15 0.01 0.14 -0.04 1.99 1.95 1u08B1 GLU 286 HG2 -0.11 0.05 -0.03 -0.04 2.34 2.22 1u08B1 GLU 286 HG3 -0.10 -0.02 0.02 -0.04 2.34 2.19 1u08B1 HIS 287 H -0.11 0.35 -0.51 -0.55 8.41 7.60 1u08B1 HIS 287 HA -0.12 0.02 0.34 -0.75 4.63 4.12 1u08B1 HIS 287 HB2 -0.04 0.08 0.17 -0.04 3.26 3.44 1u08B1 HIS 287 HB3 0.01 0.06 0.12 -0.04 3.20 3.35 1u08B1 HIS 287 HD2 0.01 -0.03 0.04 -0.04 6.97 6.94 1u08B1 HIS 287 HE1 -0.03 0.10 0.01 -0.04 7.75 7.78 1u08B1 TYR 288 H -0.57 0.22 -0.24 -0.55 8.29 7.15 1u08B1 TYR 288 HA -0.06 0.11 0.65 -0.75 4.56 4.50 1u08B1 TYR 288 HB2 -0.80 0.01 0.09 -0.04 3.06 2.32 1u08B1 TYR 288 HB3 -0.70 -0.01 0.09 -0.04 2.98 2.31 1u08B1 TYR 288 HD2 -0.11 -0.02 -0.09 -0.04 7.15 6.89 1u08B1 TYR 288 HE2 -0.01 -0.00 0.05 -0.04 6.85 6.85 1u08B1 LEU 289 H -0.32 0.35 -0.24 -0.55 8.37 7.61 1u08B1 LEU 289 HA 0.11 0.08 0.46 -0.75 4.35 4.25 1u08B1 LEU 289 HB2 -0.14 -0.04 0.17 -0.04 1.64 1.58 1u08B1 LEU 289 HB3 -0.09 0.08 0.08 -0.04 1.64 1.67 1u08B1 LEU 289 HG 0.03 -0.01 0.12 -0.04 1.64 1.73 1u08B1 LEU 289 HD13 0.09 0.01 0.09 -0.04 0.93 1.07 1u08B1 LEU 289 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.87 1u08B1 ALA 290 H -0.08 0.21 -0.60 -0.55 8.40 7.38 1u08B1 ALA 290 HA 0.02 0.12 0.73 -0.75 4.34 4.46 1u08B1 ALA 290 HB3 -0.13 0.04 0.06 -0.04 1.41 1.34 1u08B1 LEU 291 H 0.07 0.29 -0.07 -0.55 8.37 8.12 1u08B1 LEU 291 HA 0.26 -0.04 0.43 -0.75 4.35 4.25 1u08B1 LEU 291 HB2 0.25 0.30 0.27 -0.04 1.64 2.42 1u08B1 LEU 291 HB3 0.46 -0.07 0.02 -0.04 1.64 2.02 1u08B1 LEU 291 HG 0.08 0.03 0.16 -0.04 1.64 1.87 1u08B1 LEU 291 HD13 0.20 0.00 0.09 -0.04 0.93 1.19 1u08B1 LEU 291 HD23 0.32 -0.02 0.04 -0.04 0.89 1.18 1u08B1 PRO 292 HA 0.35 -0.00 0.36 -0.51 4.44 4.64 1u08B1 PRO 292 HB2 0.20 -0.02 0.06 -0.04 2.28 2.48 1u08B1 PRO 292 HB3 0.22 0.16 0.01 -0.04 2.02 2.36 1u08B1 PRO 292 HG2 0.16 0.06 0.08 -0.04 2.03 2.28 1u08B1 PRO 292 HG3 0.15 -0.01 0.04 -0.04 2.03 2.17 1u08B1 PRO 292 HD2 0.15 0.17 -0.40 -0.04 3.68 3.57 1u08B1 PRO 292 HD3 0.20 0.31 0.16 -0.04 3.65 4.27 1u08B1 ASP 293 H 0.19 0.27 -0.14 -0.55 8.40 8.18 1u08B1 ASP 293 HA 0.15 0.04 0.46 -0.75 4.63 4.53 1u08B1 ASP 293 HB2 0.11 0.11 0.15 -0.04 2.71 3.03 1u08B1 ASP 293 HB3 0.08 -0.03 0.00 -0.04 2.70 2.72 1u08B1 PHE 294 H 0.27 0.53 -0.16 -0.55 8.34 8.43 1u08B1 PHE 294 HA -0.05 -0.01 0.40 -0.75 4.62 4.20 1u08B1 PHE 294 HB2 -0.07 0.02 0.07 -0.04 3.15 3.13 1u08B1 PHE 294 HB3 -0.04 0.13 0.19 -0.04 3.06 3.30 1u08B1 PHE 294 HD2 -0.43 0.01 -0.01 -0.04 7.28 6.82 1u08B1 PHE 294 HE2 -0.49 -0.03 -0.03 -0.04 7.38 6.79 1u08B1 PHE 294 HZ -0.95 -0.03 -0.05 -0.04 7.32 6.25 1u08B1 TYR 295 H 0.41 0.63 -0.14 -0.55 8.29 8.64 1u08B1 TYR 295 HA -0.02 0.07 0.72 -0.75 4.56 4.58 1u08B1 TYR 295 HB2 0.53 0.16 0.06 -0.04 3.06 3.77 1u08B1 TYR 295 HB3 0.72 -0.02 -0.05 -0.04 2.98 3.60 1u08B1 TYR 295 HD2 0.32 0.07 -0.03 -0.04 7.15 7.47 1u08B1 TYR 295 HE2 0.32 -0.03 -0.02 -0.04 6.85 7.08 1u08B1 ARG 296 H 0.25 0.51 -0.12 -0.55 8.46 8.54 1u08B1 ARG 296 HA -0.58 0.04 0.42 -0.75 4.34 3.46 1u08B1 ARG 296 HB2 0.10 0.27 0.16 -0.04 1.90 2.40 1u08B1 ARG 296 HB3 -0.04 0.00 0.05 -0.04 1.80 1.77 1u08B1 ARG 296 HG2 -0.32 -0.07 0.06 -0.04 1.67 1.30 1u08B1 ARG 296 HG3 -0.47 0.02 0.03 -0.04 1.67 1.22 1u08B1 ARG 296 HD2 -0.05 -0.03 -0.03 -0.04 3.22 3.07 1u08B1 ARG 296 HD3 -0.03 0.00 0.00 -0.04 3.22 3.15 1u08B1 GLN 297 H -0.05 0.47 -0.22 -0.55 8.47 8.13 1u08B1 GLN 297 HA -0.10 0.02 0.40 -0.75 4.36 3.93 1u08B1 GLN 297 HB2 -0.05 0.08 0.13 -0.04 2.15 2.26 1u08B1 GLN 297 HB3 -0.14 0.13 0.12 -0.04 2.02 2.09 1u08B1 GLN 297 HG2 -0.07 -0.03 0.02 -0.04 2.40 2.28 1u08B1 GLN 297 HG3 -0.06 -0.02 0.01 -0.04 2.39 2.28 1u08B1 GLN 297 HE21 -0.08 -0.05 -0.07 -0.04 6.97 6.74 1u08B1 GLN 297 HE22 -0.06 -0.00 -0.05 -0.04 7.69 7.54 1u08B1 LYS 298 H -0.13 0.25 -0.25 -0.55 8.42 7.74 1u08B1 LYS 298 HA -0.10 -0.01 0.43 -0.75 4.32 3.89 1u08B1 LYS 298 HB2 0.19 0.08 0.17 -0.04 1.87 2.28 1u08B1 LYS 298 HB3 0.16 0.11 0.12 -0.04 1.79 2.13 1u08B1 LYS 298 HG2 -0.18 -0.09 0.08 -0.04 1.46 1.23 1u08B1 LYS 298 HG3 -0.38 0.10 0.15 -0.04 1.46 1.29 1u08B1 LYS 298 HD2 -0.51 -0.03 0.06 -0.04 1.69 1.17 1u08B1 LYS 298 HD3 -0.01 0.11 0.19 -0.04 1.68 1.94 1u08B1 LYS 298 HE2 -1.18 0.01 0.03 -0.04 2.99 1.80 1u08B1 LYS 298 HE3 -0.72 -0.09 -0.02 -0.04 2.99 2.11 1u08B1 ARG 299 H -0.34 0.57 -0.20 -0.55 8.46 7.93 1u08B1 ARG 299 HA -1.32 -0.00 0.38 -0.75 4.34 2.64 1u08B1 ARG 299 HB2 -1.20 0.08 0.08 -0.04 1.90 0.82 1u08B1 ARG 299 HB3 -0.61 0.12 0.18 -0.04 1.80 1.44 1u08B1 ARG 299 HG2 -0.46 -0.09 -0.19 -0.04 1.67 0.89 1u08B1 ARG 299 HG3 -0.79 -0.00 -0.03 -0.04 1.67 0.80 1u08B1 ARG 299 HD2 -0.22 -0.03 0.02 -0.04 3.22 2.95 1u08B1 ARG 299 HD3 -0.66 0.03 -0.04 -0.04 3.22 2.51 1u08B1 ASP 300 H -0.27 0.59 -0.15 -0.55 8.40 8.01 1u08B1 ASP 300 HA -0.17 -0.03 0.38 -0.75 4.63 4.06 1u08B1 ASP 300 HB2 -0.13 0.14 0.10 -0.04 2.71 2.79 1u08B1 ASP 300 HB3 -0.10 -0.07 0.06 -0.04 2.70 2.55 1u08B1 ILE 301 H -0.15 0.38 -0.44 -0.55 8.25 7.49 1u08B1 ILE 301 HA -0.06 0.02 0.38 -0.75 4.18 3.76 1u08B1 ILE 301 HB -0.07 0.20 0.11 -0.04 1.89 2.10 1u08B1 ILE 301 HG12 -0.06 -0.05 0.02 -0.04 1.49 1.36 1u08B1 ILE 301 HG13 -0.08 0.25 0.09 -0.04 1.21 1.43 1u08B1 ILE 301 HG23 -0.03 -0.02 -0.23 -0.04 0.93 0.61 1u08B1 ILE 301 HD13 -0.05 -0.03 0.01 -0.04 0.88 0.77 1u08B1 LEU 302 H -0.12 0.38 -0.19 -0.55 8.37 7.90 1u08B1 LEU 302 HA -0.02 0.08 0.50 -0.75 4.35 4.15 1u08B1 LEU 302 HB2 -0.09 0.13 0.13 -0.04 1.64 1.78 1u08B1 LEU 302 HB3 -0.02 -0.01 -0.11 -0.04 1.64 1.46 1u08B1 LEU 302 HG 0.04 -0.02 -0.09 -0.04 1.64 1.54 1u08B1 LEU 302 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.84 1u08B1 LEU 302 HD23 0.14 0.00 -0.14 -0.04 0.89 0.85 1u08B1 VAL 303 H -0.12 0.45 -0.04 -0.55 8.24 7.97 1u08B1 VAL 303 HA -0.04 0.04 0.36 -0.75 4.13 3.74 1u08B1 VAL 303 HB -0.11 -0.02 0.13 -0.04 2.12 2.08 1u08B1 VAL 303 HG13 -0.05 -0.00 -0.15 -0.04 0.97 0.72 1u08B1 VAL 303 HG23 -0.13 0.04 -0.04 -0.04 0.95 0.78 1u08B1 ASN 304 H -0.06 0.77 -0.07 -0.55 8.53 8.63 1u08B1 ASN 304 HA -0.03 0.02 0.38 -0.75 4.76 4.37 1u08B1 ASN 304 HB2 -0.04 0.09 0.07 -0.04 2.88 2.97 1u08B1 ASN 304 HB3 -0.03 -0.04 0.01 -0.04 2.79 2.69 1u08B1 ASN 304 HD21 -0.05 -0.09 -0.03 -0.04 7.03 6.82 1u08B1 ASN 304 HD22 -0.05 -0.01 -0.05 -0.04 7.74 7.59 1u08B1 ALA 305 H -0.03 0.28 -0.45 -0.55 8.40 7.65 1u08B1 ALA 305 HA -0.01 0.05 0.44 -0.75 4.34 4.07 1u08B1 ALA 305 HB3 -0.01 0.07 0.11 -0.04 1.41 1.54 1u08B1 LEU 306 H -0.01 0.46 -0.19 -0.55 8.37 8.08 1u08B1 LEU 306 HA 0.02 0.04 0.43 -0.75 4.35 4.07 1u08B1 LEU 306 HB2 0.00 0.07 0.06 -0.04 1.64 1.74 1u08B1 LEU 306 HB3 0.02 -0.04 -0.12 -0.04 1.64 1.46 1u08B1 LEU 306 HG 0.02 0.02 -0.06 -0.04 1.64 1.57 1u08B1 LEU 306 HD13 0.03 -0.02 -0.22 -0.04 0.93 0.69 1u08B1 LEU 306 HD23 0.05 -0.02 -0.12 -0.04 0.89 0.75 1u08B1 ASN 307 H -0.01 0.30 -0.43 -0.55 8.53 7.84 1u08B1 ASN 307 HA 0.00 0.09 0.54 -0.75 4.76 4.64 1u08B1 ASN 307 HB2 -0.01 0.13 0.11 -0.04 2.88 3.08 1u08B1 ASN 307 HB3 -0.01 -0.07 0.07 -0.04 2.79 2.75 1u08B1 ASN 307 HD21 -0.02 -0.10 -0.08 -0.04 7.03 6.80 1u08B1 ASN 307 HD22 -0.02 -0.03 -0.06 -0.04 7.74 7.59 1u08B1 GLU 308 H 0.00 0.32 -0.48 -0.55 8.60 7.89 1u08B1 GLU 308 HA 0.00 0.09 0.76 -0.75 4.29 4.39 1u08B1 GLU 308 HB2 0.00 0.13 0.08 -0.04 2.09 2.26 1u08B1 GLU 308 HB3 0.00 -0.07 0.17 -0.04 1.99 2.06 1u08B1 GLU 308 HG2 -0.00 -0.03 -0.09 -0.04 2.34 2.18 1u08B1 GLU 308 HG3 -0.00 0.18 0.02 -0.04 2.34 2.49 1u08B1 SER 309 H 0.01 0.31 -0.51 -0.55 8.46 7.73 1u08B1 SER 309 HA 0.02 0.14 0.85 -0.75 4.49 4.75 1u08B1 SER 309 HB2 0.01 0.12 -0.04 -0.04 3.95 4.00 1u08B1 SER 309 HB3 0.02 0.09 0.16 -0.04 3.93 4.16 1u08B1 ARG 310 H 0.03 0.03 0.12 -0.55 8.46 8.09 1u08B1 ARG 310 HA 0.02 0.12 0.47 -0.75 4.34 4.21 1u08B1 ARG 310 HB2 0.05 0.01 0.04 -0.04 1.90 1.96 1u08B1 ARG 310 HB3 0.04 -0.10 -0.04 -0.04 1.80 1.66 1u08B1 ARG 310 HG2 0.02 -0.04 -0.01 -0.04 1.67 1.61 1u08B1 ARG 310 HG3 0.03 0.06 -0.01 -0.04 1.67 1.71 1u08B1 ARG 310 HD2 0.03 -0.01 -0.05 -0.04 3.22 3.15 1u08B1 ARG 310 HD3 0.03 -0.07 -0.01 -0.04 3.22 3.14 1u08B1 LEU 311 H 0.05 -0.04 -0.34 -0.55 8.37 7.50 1u08B1 LEU 311 HA 0.06 0.02 0.57 -0.75 4.35 4.24 1u08B1 LEU 311 HB2 0.06 0.05 -0.03 -0.04 1.64 1.68 1u08B1 LEU 311 HB3 0.09 -0.02 -0.05 -0.04 1.64 1.63 1u08B1 LEU 311 HG 0.10 -0.09 0.02 -0.04 1.64 1.63 1u08B1 LEU 311 HD13 0.10 0.02 -0.04 -0.04 0.93 0.97 1u08B1 LEU 311 HD23 0.23 -0.02 -0.07 -0.04 0.89 0.99 1u08B1 GLU 312 H 0.02 0.53 0.38 -0.55 8.60 8.99 1u08B1 GLU 312 HA 0.01 0.30 0.97 -0.75 4.29 4.82 1u08B1 GLU 312 HB2 -0.01 0.07 -0.01 -0.04 2.09 2.10 1u08B1 GLU 312 HB3 -0.01 -0.14 0.13 -0.04 1.99 1.92 1u08B1 GLU 312 HG2 -0.01 0.12 -0.05 -0.04 2.34 2.37 1u08B1 GLU 312 HG3 -0.00 0.05 0.10 -0.04 2.34 2.45 1u08B1 ILE 313 H 0.01 0.21 0.16 -0.55 8.25 8.08 1u08B1 ILE 313 HA 0.03 0.21 1.08 -0.75 4.18 4.74 1u08B1 ILE 313 HB 0.00 -0.03 0.06 -0.04 1.89 1.88 1u08B1 ILE 313 HG12 0.01 0.03 -0.20 -0.04 1.49 1.29 1u08B1 ILE 313 HG13 0.00 -0.01 -0.05 -0.04 1.21 1.11 1u08B1 ILE 313 HG23 0.02 0.05 -0.04 -0.04 0.93 0.92 1u08B1 ILE 313 HD13 0.04 0.02 -0.17 -0.04 0.88 0.73 1u08B1 LEU 314 H 0.04 0.48 0.30 -0.55 8.37 8.65 1u08B1 LEU 314 HA -0.00 0.12 0.78 -0.75 4.35 4.49 1u08B1 LEU 314 HB2 0.08 -0.01 0.09 -0.04 1.64 1.76 1u08B1 LEU 314 HB3 0.06 0.13 0.14 -0.04 1.64 1.93 1u08B1 LEU 314 HG 0.06 -0.03 -0.17 -0.04 1.64 1.46 1u08B1 LEU 314 HD13 0.15 -0.01 0.01 -0.04 0.93 1.04 1u08B1 LEU 314 HD23 -0.03 -0.01 -0.16 -0.04 0.89 0.65 1u08B1 PRO 315 HA 0.05 0.02 0.48 -0.51 4.44 4.48 1u08B1 PRO 315 HB2 0.11 -0.00 0.07 -0.04 2.28 2.42 1u08B1 PRO 315 HB3 0.09 0.01 0.03 -0.04 2.02 2.11 1u08B1 PRO 315 HG2 0.08 -0.01 0.05 -0.04 2.03 2.11 1u08B1 PRO 315 HG3 0.05 0.06 0.04 -0.04 2.03 2.14 1u08B1 PRO 315 HD2 -0.03 0.15 0.18 -0.04 3.68 3.93 1u08B1 PRO 315 HD3 -0.03 0.13 0.23 -0.04 3.65 3.93 1u08B1 CYS 316 H 0.07 0.14 0.19 -0.55 8.50 8.36 1u08B1 CYS 316 HA 0.15 0.24 0.97 -0.75 4.58 5.20 1u08B1 CYS 316 HB2 0.13 0.01 0.15 -0.04 2.97 3.22 1u08B1 CYS 316 HB3 0.06 -0.08 0.22 -0.04 2.97 3.13 1u08B1 GLU 317 H 0.17 0.65 0.34 -0.55 8.60 9.21 1u08B1 GLU 317 HA 0.27 0.11 0.78 -0.75 4.29 4.70 1u08B1 GLU 317 HB2 0.12 -0.06 0.02 -0.04 2.09 2.13 1u08B1 GLU 317 HB3 0.13 -0.11 0.07 -0.04 1.99 2.05 1u08B1 GLU 317 HG2 0.13 -0.01 -0.13 -0.04 2.34 2.29 1u08B1 GLU 317 HG3 0.13 0.23 0.04 -0.04 2.34 2.70 1u08B1 GLY 318 H 0.15 0.52 0.20 -0.55 8.43 8.75 1u08B1 GLY 318 HA2 -0.38 0.18 0.69 -0.51 4.01 3.98 1u08B1 GLY 318 HA3 -0.07 -0.12 0.32 -0.51 4.01 3.63 1u08B1 THR 319 H -0.25 0.43 0.24 -0.55 8.28 8.15 1u08B1 THR 319 HA -0.72 -0.03 0.33 -0.75 4.39 3.22 1u08B1 THR 319 HB -0.96 -0.10 0.04 -0.04 4.32 3.26 1u08B1 THR 319 HG23 -0.25 -0.01 -0.63 -0.04 1.22 0.28 1u08B1 TYR 320 H -1.39 0.08 0.04 -0.55 8.29 6.48 1u08B1 TYR 320 HA -1.00 0.33 0.82 -0.75 4.56 3.95 1u08B1 TYR 320 HB2 -1.13 -0.08 0.09 -0.04 3.06 1.89 1u08B1 TYR 320 HB3 -1.16 0.06 -0.04 -0.04 2.98 1.80 1u08B1 TYR 320 HD2 -1.28 0.04 -0.14 -0.04 7.15 5.73 1u08B1 TYR 320 HE2 -0.17 0.08 -0.08 -0.04 6.85 6.64 1u08B1 PHE 321 H -0.23 0.20 -0.38 -0.55 8.34 7.39 1u08B1 PHE 321 HA -0.07 0.29 1.02 -0.75 4.62 5.10 1u08B1 PHE 321 HB2 -0.19 -0.01 -0.05 -0.04 3.15 2.86 1u08B1 PHE 321 HB3 -0.09 0.08 -0.00 -0.04 3.06 3.01 1u08B1 PHE 321 HD2 -0.26 0.07 -0.15 -0.04 7.28 6.90 1u08B1 PHE 321 HE2 -0.12 -0.00 -0.09 -0.04 7.38 7.13 1u08B1 PHE 321 HZ 0.22 0.03 0.01 -0.04 7.32 7.54 1u08B1 LEU 322 H 0.27 0.62 0.39 -0.55 8.37 9.11 1u08B1 LEU 322 HA 0.21 0.18 0.83 -0.75 4.35 4.82 1u08B1 LEU 322 HB2 0.39 -0.01 -0.24 -0.04 1.64 1.74 1u08B1 LEU 322 HB3 0.22 -0.06 -0.02 -0.04 1.64 1.74 1u08B1 LEU 322 HG 0.09 0.08 -0.13 -0.04 1.64 1.63 1u08B1 LEU 322 HD13 0.04 0.00 0.04 -0.04 0.93 0.98 1u08B1 LEU 322 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 1u08B1 LEU 323 H 0.10 0.25 0.16 -0.55 8.37 8.33 1u08B1 LEU 323 HA 0.08 0.29 1.08 -0.75 4.35 5.04 1u08B1 LEU 323 HB2 0.08 0.02 0.13 -0.04 1.64 1.83 1u08B1 LEU 323 HB3 0.10 -0.07 0.00 -0.04 1.64 1.63 1u08B1 LEU 323 HG -0.04 0.13 -0.11 -0.04 1.64 1.58 1u08B1 LEU 323 HD13 -0.09 -0.04 -0.02 -0.04 0.93 0.74 1u08B1 LEU 323 HD23 -0.05 0.00 -0.15 -0.04 0.89 0.65 1u08B1 VAL 324 H 0.11 0.46 0.36 -0.55 8.24 8.63 1u08B1 VAL 324 HA 0.07 0.32 1.12 -0.75 4.13 4.88 1u08B1 VAL 324 HB 0.15 -0.08 0.02 -0.04 2.12 2.16 1u08B1 VAL 324 HG13 0.12 0.01 -0.26 -0.04 0.97 0.80 1u08B1 VAL 324 HG23 0.09 0.01 -0.30 -0.04 0.95 0.71 1u08B1 ASP 325 H 0.03 0.83 0.34 -0.55 8.40 9.05 1u08B1 ASP 325 HA -0.08 0.33 1.01 -0.75 4.63 5.14 1u08B1 ASP 325 HB2 -0.04 0.00 0.02 -0.04 2.71 2.66 1u08B1 ASP 325 HB3 -0.04 0.01 0.20 -0.04 2.70 2.83 1u08B1 TYR 326 H -0.47 0.50 0.26 -0.55 8.29 8.03 1u08B1 TYR 326 HA -0.08 0.22 0.93 -0.75 4.56 4.88 1u08B1 TYR 326 HB2 -0.40 -0.01 0.10 -0.04 3.06 2.72 1u08B1 TYR 326 HB3 -0.29 0.03 -0.09 -0.04 2.98 2.60 1u08B1 TYR 326 HD2 -0.43 0.00 -0.15 -0.04 7.15 6.53 1u08B1 TYR 326 HE2 -0.17 0.04 -0.30 -0.04 6.85 6.38 1u08B1 SER 327 H -0.27 0.08 -0.15 -0.55 8.46 7.58 1u08B1 SER 327 HA -0.26 0.15 0.40 -0.75 4.49 4.03 1u08B1 SER 327 HB2 -0.11 -0.01 0.10 -0.04 3.95 3.88 1u08B1 SER 327 HB3 -0.11 0.06 -0.00 -0.04 3.93 3.84 1u08B1 ALA 328 H -0.04 0.12 -0.12 -0.55 8.40 7.80 1u08B1 ALA 328 HA -0.02 0.03 0.36 -0.75 4.34 3.96 1u08B1 ALA 328 HB3 -0.00 0.06 0.07 -0.04 1.41 1.50 1u08B1 VAL 329 H 0.04 0.18 -0.53 -0.55 8.24 7.38 1u08B1 VAL 329 HA 0.06 0.20 0.78 -0.75 4.13 4.42 1u08B1 VAL 329 HB 0.19 0.02 0.04 -0.04 2.12 2.33 1u08B1 VAL 329 HG13 0.26 -0.01 -0.11 -0.04 0.97 1.07 1u08B1 VAL 329 HG23 0.11 0.01 -0.17 -0.04 0.95 0.86 1u08B1 SER 330 H 0.08 0.50 0.12 -0.55 8.46 8.61 1u08B1 SER 330 HA -0.06 0.15 0.67 -0.75 4.49 4.50 1u08B1 SER 330 HB2 -0.11 0.14 -0.21 -0.04 3.95 3.72 1u08B1 SER 330 HB3 0.10 -0.01 -0.08 -0.04 3.93 3.89 1u08B1 THR 331 H -0.05 0.08 0.16 -0.55 8.28 7.91 1u08B1 THR 331 HA -0.01 0.26 0.89 -0.75 4.39 4.77 1u08B1 THR 331 HB -0.03 0.06 -0.03 -0.04 4.32 4.29 1u08B1 THR 331 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.07 1u08B1 LEU 332 H 0.03 -0.02 -0.01 -0.55 8.37 7.83 1u08B1 LEU 332 HA 0.04 0.07 0.40 -0.75 4.35 4.10 1u08B1 LEU 332 HB2 0.15 -0.00 -0.10 -0.04 1.64 1.65 1u08B1 LEU 332 HB3 0.08 -0.06 -0.00 -0.04 1.64 1.61 1u08B1 LEU 332 HG -0.13 -0.06 0.06 -0.04 1.64 1.46 1u08B1 LEU 332 HD13 -0.14 0.02 -0.07 -0.04 0.93 0.69 1u08B1 LEU 332 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 1u08B1 ASP 333 H 0.09 0.06 0.15 -0.55 8.40 8.15 1u08B1 ASP 333 HA 0.14 0.24 0.61 -0.75 4.63 4.86 1u08B1 ASP 333 HB2 0.09 -0.08 0.14 -0.04 2.71 2.81 1u08B1 ASP 333 HB3 0.10 -0.05 0.13 -0.04 2.70 2.85 1u08B1 ASP 334 H 0.23 0.28 0.22 -0.55 8.40 8.58 1u08B1 ASP 334 HA 0.34 0.11 0.25 -0.75 4.63 4.58 1u08B1 ASP 334 HB2 0.28 0.01 0.16 -0.04 2.71 3.12 1u08B1 ASP 334 HB3 0.32 0.12 0.24 -0.04 2.70 3.34 1u08B1 VAL 335 H 0.13 0.13 -0.09 -0.55 8.24 7.86 1u08B1 VAL 335 HA 0.08 0.07 0.43 -0.75 4.13 3.95 1u08B1 VAL 335 HB 0.07 -0.04 0.12 -0.04 2.12 2.22 1u08B1 VAL 335 HG13 0.03 0.03 -0.11 -0.04 0.97 0.88 1u08B1 VAL 335 HG23 0.06 0.01 0.06 -0.04 0.95 1.04 1u08B1 GLU 336 H 0.09 0.12 -0.09 -0.55 8.60 8.17 1u08B1 GLU 336 HA 0.06 0.08 0.47 -0.75 4.29 4.14 1u08B1 GLU 336 HB2 0.08 -0.00 0.07 -0.04 2.09 2.20 1u08B1 GLU 336 HB3 0.06 0.06 0.08 -0.04 1.99 2.15 1u08B1 GLU 336 HG2 0.04 0.06 0.00 -0.04 2.34 2.40 1u08B1 GLU 336 HG3 0.06 -0.13 0.04 -0.04 2.34 2.27 1u08B1 PHE 337 H 0.20 0.41 -0.40 -0.55 8.34 8.00 1u08B1 PHE 337 HA 0.04 0.06 0.44 -0.75 4.62 4.41 1u08B1 PHE 337 HB2 -0.26 0.01 -0.25 -0.04 3.15 2.61 1u08B1 PHE 337 HB3 -0.26 0.02 -0.06 -0.04 3.06 2.72 1u08B1 PHE 337 HD2 -0.34 -0.03 -0.18 -0.04 7.28 6.69 1u08B1 PHE 337 HE2 -0.01 0.05 -0.16 -0.04 7.38 7.22 1u08B1 PHE 337 HZ 0.14 0.06 -0.11 -0.04 7.32 7.36 1u08B1 CYS 338 H 0.13 0.61 -0.09 -0.55 8.50 8.60 1u08B1 CYS 338 HA -0.12 0.04 0.34 -0.75 4.58 4.09 1u08B1 CYS 338 HB2 0.04 0.18 0.19 -0.04 2.97 3.33 1u08B1 CYS 338 HB3 -0.00 0.01 0.02 -0.04 2.97 2.95 1u08B1 GLN 339 H 0.00 0.24 -0.35 -0.55 8.47 7.82 1u08B1 GLN 339 HA -0.07 0.03 0.44 -0.75 4.36 4.01 1u08B1 GLN 339 HB2 0.03 0.05 0.14 -0.04 2.15 2.33 1u08B1 GLN 339 HB3 -0.01 0.02 -0.03 -0.04 2.02 1.97 1u08B1 GLN 339 HG2 -0.01 -0.00 0.00 -0.04 2.40 2.35 1u08B1 GLN 339 HG3 -0.00 0.00 0.00 -0.04 2.39 2.35 1u08B1 GLN 339 HE21 0.02 -0.02 -0.06 -0.04 6.97 6.86 1u08B1 GLN 339 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.59 1u08B1 TRP 340 H 0.08 0.41 -0.24 -0.55 7.97 7.67 1u08B1 TRP 340 HA -0.16 0.03 0.43 -0.75 4.62 4.17 1u08B1 TRP 340 HB2 -0.12 -0.02 0.14 -0.04 3.23 3.19 1u08B1 TRP 340 HB3 -0.35 0.11 0.24 -0.04 3.23 3.20 1u08B1 TRP 340 HD1 -0.08 -0.02 0.02 -0.04 7.22 7.10 1u08B1 TRP 340 HE1 -0.04 0.02 -0.02 -0.04 10.20 10.12 1u08B1 TRP 340 HE3 -0.92 0.03 -0.09 -0.04 7.59 6.56 1u08B1 TRP 340 HZ2 0.12 0.04 -0.04 -0.04 7.44 7.51 1u08B1 TRP 340 HZ3 0.04 -0.02 -0.11 -0.04 7.13 7.00 1u08B1 TRP 340 HH2 0.22 0.07 -0.07 -0.04 7.19 7.37 1u08B1 LEU 341 H -0.33 0.79 -0.02 -0.55 8.37 8.27 1u08B1 LEU 341 HA -0.76 0.02 0.31 -0.75 4.35 3.18 1u08B1 LEU 341 HB2 -0.74 -0.02 0.01 -0.04 1.64 0.85 1u08B1 LEU 341 HB3 -0.28 0.06 0.13 -0.04 1.64 1.51 1u08B1 LEU 341 HG -0.16 0.06 -0.17 -0.04 1.64 1.34 1u08B1 LEU 341 HD13 -0.13 -0.01 -0.07 -0.04 0.93 0.67 1u08B1 LEU 341 HD23 0.04 -0.03 -0.17 -0.04 0.89 0.69 1u08B1 THR 342 H -0.23 0.58 -0.17 -0.55 8.28 7.91 1u08B1 THR 342 HA -0.16 -0.10 0.14 -0.75 4.39 3.52 1u08B1 THR 342 HB -0.17 0.07 0.06 -0.04 4.32 4.25 1u08B1 THR 342 HG23 -0.08 -0.03 -0.37 -0.04 1.22 0.69 1u08B1 GLN 343 H -0.35 0.43 -0.28 -0.55 8.47 7.72 1u08B1 GLN 343 HA -0.56 0.09 0.52 -0.75 4.36 3.66 1u08B1 GLN 343 HB2 -0.48 -0.07 0.08 -0.04 2.15 1.64 1u08B1 GLN 343 HB3 -0.33 0.10 0.18 -0.04 2.02 1.93 1u08B1 GLN 343 HG2 -0.25 0.03 -0.22 -0.04 2.40 1.92 1u08B1 GLN 343 HG3 -0.37 -0.02 0.04 -0.04 2.39 2.00 1u08B1 GLN 343 HE21 -0.00 -0.06 -0.02 -0.04 6.97 6.84 1u08B1 GLN 343 HE22 -0.04 0.02 -0.02 -0.04 7.69 7.60 1u08B1 GLU 344 H -0.70 0.61 -0.03 -0.55 8.60 7.93 1u08B1 GLU 344 HA -0.45 0.18 0.94 -0.75 4.29 4.20 1u08B1 GLU 344 HB2 -1.75 0.12 0.06 -0.04 2.09 0.48 1u08B1 GLU 344 HB3 -1.07 -0.02 0.00 -0.04 1.99 0.87 1u08B1 GLU 344 HG2 -0.45 -0.05 -0.09 -0.04 2.34 1.71 1u08B1 GLU 344 HG3 -0.17 -0.07 -0.01 -0.04 2.34 2.05 1u08B1 HIS 345 H -0.43 0.49 0.04 -0.55 8.41 7.96 1u08B1 HIS 345 HA -0.20 0.20 0.86 -0.75 4.63 4.74 1u08B1 HIS 345 HB2 -0.33 -0.01 0.01 -0.04 3.26 2.89 1u08B1 HIS 345 HB3 -0.16 0.04 0.09 -0.04 3.20 3.12 1u08B1 HIS 345 HD2 -1.29 -0.08 -0.16 -0.04 6.97 5.40 1u08B1 HIS 345 HE1 0.02 0.05 -0.08 -0.04 7.75 7.69 1u08B1 GLY 346 H -0.20 0.18 -0.13 -0.55 8.43 7.73 1u08B1 GLY 346 HA2 -0.08 0.22 0.34 -0.51 4.01 3.98 1u08B1 GLY 346 HA3 -0.06 0.07 0.36 -0.51 4.01 3.87 1u08B1 VAL 347 H -0.11 0.28 -0.29 -0.55 8.24 7.57 1u08B1 VAL 347 HA -0.02 0.16 0.85 -0.75 4.13 4.36 1u08B1 VAL 347 HB -0.04 -0.05 -0.13 -0.04 2.12 1.86 1u08B1 VAL 347 HG13 0.01 -0.03 -0.25 -0.04 0.97 0.66 1u08B1 VAL 347 HG23 -0.01 0.08 -0.19 -0.04 0.95 0.79 1u08B1 ALA 348 H -0.02 0.63 0.08 -0.55 8.40 8.55 1u08B1 ALA 348 HA -0.04 0.14 0.78 -0.75 4.34 4.46 1u08B1 ALA 348 HB3 -0.02 -0.04 -0.00 -0.04 1.41 1.31 1u08B1 ALA 349 H -0.01 0.25 0.19 -0.55 8.40 8.28 1u08B1 ALA 349 HA 0.04 0.22 0.58 -0.75 4.34 4.43 1u08B1 ALA 349 HB3 0.08 0.03 -0.15 -0.04 1.41 1.33 1u08B1 ILE 350 H 0.06 0.60 0.27 -0.55 8.25 8.63 1u08B1 ILE 350 HA -0.07 0.18 0.99 -0.75 4.18 4.53 1u08B1 ILE 350 HB 0.07 0.03 0.14 -0.04 1.89 2.09 1u08B1 ILE 350 HG12 -0.06 -0.04 -0.13 -0.04 1.49 1.23 1u08B1 ILE 350 HG13 -0.17 0.05 -0.03 -0.04 1.21 1.02 1u08B1 ILE 350 HG23 -0.06 0.02 -0.14 -0.04 0.93 0.71 1u08B1 ILE 350 HD13 -0.45 0.01 -0.10 -0.04 0.88 0.30 1u08B1 PRO 351 HA 0.18 0.17 0.62 -0.51 4.44 4.90 1u08B1 PRO 351 HB2 0.13 -0.14 -0.01 -0.04 2.28 2.22 1u08B1 PRO 351 HB3 0.13 0.17 -0.40 -0.04 2.02 1.88 1u08B1 PRO 351 HG2 -0.01 -0.06 0.14 -0.04 2.03 2.05 1u08B1 PRO 351 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 1u08B1 PRO 351 HD2 -0.09 0.09 0.27 -0.04 3.68 3.90 1u08B1 PRO 351 HD3 0.01 0.23 0.17 -0.04 3.65 4.03 1u08B1 LEU 352 H 0.22 0.53 0.30 -0.55 8.37 8.87 1u08B1 LEU 352 HA 0.30 0.11 0.36 -0.75 4.35 4.37 1u08B1 LEU 352 HB2 0.18 0.04 -0.13 -0.04 1.64 1.69 1u08B1 LEU 352 HB3 0.25 0.00 -0.02 -0.04 1.64 1.84 1u08B1 LEU 352 HG -0.26 -0.02 -0.02 -0.04 1.64 1.29 1u08B1 LEU 352 HD13 -0.23 0.00 -0.14 -0.04 0.93 0.52 1u08B1 LEU 352 HD23 0.23 0.01 -0.12 -0.04 0.89 0.97 1u08B1 SER 353 H 0.18 0.00 -0.31 -0.55 8.46 7.79 1u08B1 SER 353 HA 0.10 0.15 0.43 -0.75 4.49 4.41 1u08B1 SER 353 HB2 0.12 0.10 0.08 -0.04 3.95 4.21 1u08B1 SER 353 HB3 0.21 0.02 0.16 -0.04 3.93 4.28 1u08B1 VAL 354 H 0.01 0.27 -0.28 -0.55 8.24 7.69 1u08B1 VAL 354 HA -0.07 0.15 0.46 -0.75 4.13 3.93 1u08B1 VAL 354 HB -0.19 -0.01 0.13 -0.04 2.12 2.01 1u08B1 VAL 354 HG13 -0.09 -0.03 0.06 -0.04 0.97 0.87 1u08B1 VAL 354 HG23 -0.68 0.08 -0.11 -0.04 0.95 0.20 1u08B1 PHE 355 H 0.10 0.29 -0.52 -0.55 8.34 7.66 1u08B1 PHE 355 HA -0.01 0.18 0.71 -0.75 4.62 4.74 1u08B1 PHE 355 HB2 -0.12 0.20 0.07 -0.04 3.15 3.26 1u08B1 PHE 355 HB3 -0.06 -0.11 0.12 -0.04 3.06 2.97 1u08B1 PHE 355 HD2 -0.05 0.12 -0.04 -0.04 7.28 7.27 1u08B1 PHE 355 HE2 -0.01 -0.03 -0.12 -0.04 7.38 7.18 1u08B1 PHE 355 HZ 0.05 -0.00 -0.07 -0.04 7.32 7.26 1u08B1 CYS 356 H 0.03 0.36 -0.30 -0.55 8.50 8.04 1u08B1 CYS 356 HA 0.05 0.03 0.96 -0.75 4.58 4.87 1u08B1 CYS 356 HB2 0.04 0.08 0.04 -0.04 2.97 3.10 1u08B1 CYS 356 HB3 0.06 0.04 0.01 -0.04 2.97 3.04 1u08B1 ALA 357 H 0.06 0.05 0.12 -0.55 8.40 8.08 1u08B1 ALA 357 HA 0.03 0.14 0.52 -0.75 4.34 4.27 1u08B1 ALA 357 HB3 0.04 -0.01 0.02 -0.04 1.41 1.42 1u08B1 ASP 358 H 0.07 -0.02 0.00 -0.55 8.40 7.91 1u08B1 ASP 358 HA 0.05 0.21 0.78 -0.75 4.63 4.93 1u08B1 ASP 358 HB2 0.09 -0.02 -0.01 -0.04 2.71 2.72 1u08B1 ASP 358 HB3 0.06 0.07 0.06 -0.04 2.70 2.84 1u08B1 PRO 359 HA 0.11 -0.03 0.34 -0.51 4.44 4.35 1u08B1 PRO 359 HB2 0.04 0.02 0.04 -0.04 2.28 2.34 1u08B1 PRO 359 HB3 0.04 0.00 0.02 -0.04 2.02 2.05 1u08B1 PRO 359 HG2 0.03 0.04 0.07 -0.04 2.03 2.13 1u08B1 PRO 359 HG3 0.04 0.04 0.07 -0.04 2.03 2.15 1u08B1 PRO 359 HD2 0.05 0.09 0.16 -0.04 3.68 3.94 1u08B1 PRO 359 HD3 0.05 0.18 0.21 -0.04 3.65 4.04 1u08B1 PHE 360 H 0.22 0.11 0.12 -0.55 8.34 8.24 1u08B1 PHE 360 HA 0.11 0.24 0.79 -0.75 4.62 5.01 1u08B1 PHE 360 HB2 0.13 0.11 0.02 -0.04 3.15 3.37 1u08B1 PHE 360 HB3 0.13 -0.15 0.20 -0.04 3.06 3.20 1u08B1 PHE 360 HD2 0.19 -0.02 -0.05 -0.04 7.28 7.37 1u08B1 PHE 360 HE2 0.17 0.05 -0.06 -0.04 7.38 7.50 1u08B1 PHE 360 HZ 0.21 0.01 -0.06 -0.04 7.32 7.44 1u08B1 PRO 361 HA -0.20 0.08 0.55 -0.51 4.44 4.35 1u08B1 PRO 361 HB2 -0.46 0.03 0.23 -0.04 2.28 2.03 1u08B1 PRO 361 HB3 -0.21 0.02 0.09 -0.04 2.02 1.88 1u08B1 PRO 361 HG2 -0.17 0.05 0.03 -0.04 2.03 1.90 1u08B1 PRO 361 HG3 -0.10 0.01 -0.10 -0.04 2.03 1.80 1u08B1 PRO 361 HD2 -0.41 0.10 0.07 -0.04 3.68 3.40 1u08B1 PRO 361 HD3 -0.01 0.43 0.02 -0.04 3.65 4.04 1u08B1 HIS 362 H -0.16 0.50 0.10 -0.55 8.41 8.30 1u08B1 HIS 362 HA -0.22 0.18 0.66 -0.75 4.63 4.49 1u08B1 HIS 362 HB2 -0.50 -0.06 -0.13 -0.04 3.26 2.54 1u08B1 HIS 362 HB3 -0.24 -0.05 0.02 -0.04 3.20 2.88 1u08B1 HIS 362 HD2 -2.41 -0.06 -0.24 -0.04 6.97 4.22 1u08B1 HIS 362 HE1 -0.22 0.00 -0.00 -0.04 7.75 7.48 1u08B1 LYS 363 H -0.13 0.20 0.05 -0.55 8.42 7.99 1u08B1 LYS 363 HA -0.23 0.15 0.93 -0.75 4.32 4.41 1u08B1 LYS 363 HB2 -0.55 -0.04 0.19 -0.04 1.87 1.42 1u08B1 LYS 363 HB3 -1.99 -0.06 0.10 -0.04 1.79 -0.20 1u08B1 LYS 363 HG2 -0.32 0.11 -0.06 -0.04 1.46 1.15 1u08B1 LYS 363 HG3 -0.24 -0.07 -0.28 -0.04 1.46 0.83 1u08B1 LYS 363 HD2 -0.27 -0.08 0.01 -0.04 1.69 1.31 1u08B1 LYS 363 HD3 -0.43 0.11 -0.07 -0.04 1.68 1.25 1u08B1 LYS 363 HE2 -0.08 0.04 0.07 -0.04 2.99 2.97 1u08B1 LYS 363 HE3 -0.01 0.12 -0.20 -0.04 2.99 2.86 1u08B1 LEU 364 H 0.16 0.19 -0.12 -0.55 8.37 8.05 1u08B1 LEU 364 HA 0.10 0.49 1.10 -0.75 4.35 5.28 1u08B1 LEU 364 HB2 0.33 -0.08 0.00 -0.04 1.64 1.85 1u08B1 LEU 364 HB3 0.23 0.05 -0.07 -0.04 1.64 1.81 1u08B1 LEU 364 HG 0.15 0.06 -0.12 -0.04 1.64 1.70 1u08B1 LEU 364 HD13 -0.01 0.00 -0.26 -0.04 0.93 0.62 1u08B1 LEU 364 HD23 0.15 -0.01 -0.09 -0.04 0.89 0.90 1u08B1 ILE 365 H 0.18 0.53 0.39 -0.55 8.25 8.80 1u08B1 ILE 365 HA 0.19 0.00 0.94 -0.75 4.18 4.56 1u08B1 ILE 365 HB 0.19 0.02 -0.09 -0.04 1.89 1.96 1u08B1 ILE 365 HG12 0.26 0.11 0.03 -0.04 1.49 1.84 1u08B1 ILE 365 HG13 0.18 0.01 -0.24 -0.04 1.21 1.13 1u08B1 ILE 365 HG23 0.36 -0.04 -0.26 -0.04 0.93 0.95 1u08B1 ILE 365 HD13 0.32 0.01 -0.19 -0.04 0.88 0.97 1u08B1 ARG 366 H 0.10 0.74 0.33 -0.55 8.46 9.08 1u08B1 ARG 366 HA 0.05 0.33 1.06 -0.75 4.34 5.04 1u08B1 ARG 366 HB2 -0.12 -0.07 -0.03 -0.04 1.90 1.65 1u08B1 ARG 366 HB3 -0.01 -0.08 0.11 -0.04 1.80 1.78 1u08B1 ARG 366 HG2 0.02 0.08 -0.10 -0.04 1.67 1.63 1u08B1 ARG 366 HG3 -0.20 0.17 -0.02 -0.04 1.67 1.58 1u08B1 ARG 366 HD2 -1.13 -0.06 -0.04 -0.04 3.22 1.95 1u08B1 ARG 366 HD3 -0.75 -0.07 -0.05 -0.04 3.22 2.31 1u08B1 LEU 367 H 0.14 0.76 0.42 -0.55 8.37 9.15 1u08B1 LEU 367 HA 0.13 0.25 0.99 -0.75 4.35 4.97 1u08B1 LEU 367 HB2 0.17 -0.04 0.01 -0.04 1.64 1.75 1u08B1 LEU 367 HB3 0.14 0.06 -0.05 -0.04 1.64 1.74 1u08B1 LEU 367 HG 0.13 -0.03 -0.26 -0.04 1.64 1.43 1u08B1 LEU 367 HD13 0.10 0.01 -0.17 -0.04 0.93 0.82 1u08B1 LEU 367 HD23 0.10 0.02 -0.20 -0.04 0.89 0.76 1u08B1 CYS 368 H 0.13 0.64 0.29 -0.55 8.50 9.01 1u08B1 CYS 368 HA 0.04 0.18 1.02 -0.75 4.58 5.06 1u08B1 CYS 368 HB2 0.33 -0.04 -0.19 -0.04 2.97 3.03 1u08B1 CYS 368 HB3 0.04 0.06 -0.09 -0.04 2.97 2.94 1u08B1 PHE 369 H -0.51 0.66 0.18 -0.55 8.34 8.12 1u08B1 PHE 369 HA 0.00 0.22 0.86 -0.75 4.62 4.94 1u08B1 PHE 369 HB2 0.02 0.00 0.01 -0.04 3.15 3.13 1u08B1 PHE 369 HB3 0.02 0.02 -0.13 -0.04 3.06 2.93 1u08B1 PHE 369 HD2 0.09 -0.05 -0.24 -0.04 7.28 7.04 1u08B1 PHE 369 HE2 0.20 0.12 -0.26 -0.04 7.38 7.40 1u08B1 PHE 369 HZ 0.30 0.16 -0.08 -0.04 7.32 7.66 1u08B1 ALA 370 H -0.37 0.16 -0.29 -0.55 8.40 7.35 1u08B1 ALA 370 HA 0.20 0.12 0.54 -0.75 4.34 4.45 1u08B1 ALA 370 HB3 -0.97 -0.00 0.01 -0.04 1.41 0.41 1u08B1 LYS 371 H 0.17 0.65 -0.24 -0.55 8.42 8.45 1u08B1 LYS 371 HA 0.13 -0.02 0.81 -0.75 4.32 4.49 1u08B1 LYS 371 HB2 0.07 0.04 -0.13 -0.04 1.87 1.82 1u08B1 LYS 371 HB3 0.06 -0.10 0.08 -0.04 1.79 1.79 1u08B1 LYS 371 HG2 -0.00 -0.21 -0.75 -0.04 1.46 0.45 1u08B1 LYS 371 HG3 0.02 0.12 -0.13 -0.04 1.46 1.43 1u08B1 LYS 371 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.60 1u08B1 LYS 371 HD3 -0.09 0.07 -0.09 -0.04 1.68 1.53 1u08B1 LYS 371 HE2 -0.14 -0.13 -0.24 -0.04 2.99 2.43 1u08B1 LYS 371 HE3 -0.05 0.08 0.04 -0.04 2.99 3.02 1u08B1 LYS 372 H 0.17 0.13 0.11 -0.55 8.42 8.28 1u08B1 LYS 372 HA 0.05 0.13 0.47 -0.75 4.32 4.22 1u08B1 LYS 372 HB2 0.08 -0.03 0.12 -0.04 1.87 2.00 1u08B1 LYS 372 HB3 0.05 -0.07 0.12 -0.04 1.79 1.84 1u08B1 LYS 372 HG2 0.15 0.01 0.06 -0.04 1.46 1.65 1u08B1 LYS 372 HG3 0.23 0.02 -0.06 -0.04 1.46 1.61 1u08B1 LYS 372 HD2 0.07 -0.04 0.07 -0.04 1.69 1.74 1u08B1 LYS 372 HD3 0.11 0.07 0.10 -0.04 1.68 1.92 1u08B1 LYS 372 HE2 0.08 0.12 0.09 -0.04 2.99 3.24 1u08B1 LYS 372 HE3 0.06 -0.13 0.05 -0.04 2.99 2.93 1u08B1 GLU 373 H -0.03 0.18 0.20 -0.55 8.60 8.40 1u08B1 GLU 373 HA -0.03 0.16 0.41 -0.75 4.29 4.08 1u08B1 GLU 373 HB2 -0.05 0.07 0.16 -0.04 2.09 2.23 1u08B1 GLU 373 HB3 -0.02 -0.05 0.16 -0.04 1.99 2.03 1u08B1 GLU 373 HG2 -0.02 0.02 -0.06 -0.04 2.34 2.23 1u08B1 GLU 373 HG3 -0.02 -0.03 -0.04 -0.04 2.34 2.21 1u08B1 SER 374 H 0.01 0.08 -0.12 -0.55 8.46 7.87 1u08B1 SER 374 HA 0.00 0.10 0.36 -0.75 4.49 4.20 1u08B1 SER 374 HB2 0.01 0.08 0.05 -0.04 3.95 4.05 1u08B1 SER 374 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 1u08B1 THR 375 H 0.03 0.10 -0.41 -0.55 8.28 7.45 1u08B1 THR 375 HA 0.02 0.10 0.45 -0.75 4.39 4.20 1u08B1 THR 375 HB 0.04 0.09 0.05 -0.04 4.32 4.47 1u08B1 THR 375 HG23 0.02 0.03 -0.05 -0.04 1.22 1.18 1u08B1 LEU 376 H 0.03 0.47 -0.09 -0.55 8.37 8.23 1u08B1 LEU 376 HA 0.03 0.05 0.37 -0.75 4.35 4.05 1u08B1 LEU 376 HB2 0.00 0.06 0.12 -0.04 1.64 1.78 1u08B1 LEU 376 HB3 0.01 -0.01 0.00 -0.04 1.64 1.60 1u08B1 LEU 376 HG 0.05 0.07 -0.12 -0.04 1.64 1.60 1u08B1 LEU 376 HD13 0.03 0.06 0.05 -0.04 0.93 1.03 1u08B1 LEU 376 HD23 0.10 -0.02 -0.02 -0.04 0.89 0.91 1u08B1 LEU 377 H 0.00 0.57 -0.15 -0.55 8.37 8.25 1u08B1 LEU 377 HA -0.01 0.07 0.44 -0.75 4.35 4.10 1u08B1 LEU 377 HB2 -0.00 0.03 0.10 -0.04 1.64 1.73 1u08B1 LEU 377 HB3 -0.00 -0.01 0.00 -0.04 1.64 1.59 1u08B1 LEU 377 HG -0.01 0.13 0.03 -0.04 1.64 1.75 1u08B1 LEU 377 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 1u08B1 LEU 377 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 1u08B1 ALA 378 H 0.01 0.44 -0.18 -0.55 8.40 8.12 1u08B1 ALA 378 HA 0.00 0.02 0.44 -0.75 4.34 4.05 1u08B1 ALA 378 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 1u08B1 ALA 379 H 0.01 0.52 -0.19 -0.55 8.40 8.19 1u08B1 ALA 379 HA 0.01 0.08 0.45 -0.75 4.34 4.12 1u08B1 ALA 379 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 1u08B1 ALA 380 H 0.01 0.57 -0.17 -0.55 8.40 8.26 1u08B1 ALA 380 HA 0.00 -0.02 0.37 -0.75 4.34 3.94 1u08B1 ALA 380 HB3 -0.01 0.03 0.10 -0.04 1.41 1.50 1u08B1 GLU 381 H 0.00 0.48 -0.23 -0.55 8.60 8.30 1u08B1 GLU 381 HA 0.00 0.02 0.42 -0.75 4.29 3.97 1u08B1 GLU 381 HB2 0.00 -0.03 0.11 -0.04 2.09 2.14 1u08B1 GLU 381 HB3 0.00 0.16 0.16 -0.04 1.99 2.28 1u08B1 GLU 381 HG2 0.01 0.04 -0.19 -0.04 2.34 2.16 1u08B1 GLU 381 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 1u08B1 ARG 382 H 0.00 0.38 -0.21 -0.55 8.46 8.07 1u08B1 ARG 382 HA 0.02 0.06 0.56 -0.75 4.34 4.23 1u08B1 ARG 382 HB2 -0.00 0.01 0.13 -0.04 1.90 2.00 1u08B1 ARG 382 HB3 0.01 0.20 0.10 -0.04 1.80 2.07 1u08B1 ARG 382 HG2 0.01 -0.08 0.02 -0.04 1.67 1.57 1u08B1 ARG 382 HG3 0.00 0.09 0.11 -0.04 1.67 1.83 1u08B1 ARG 382 HD2 -0.01 -0.06 0.07 -0.04 3.22 3.18 1u08B1 ARG 382 HD3 -0.01 0.25 0.09 -0.04 3.22 3.51 1u08B1 LEU 383 H -0.00 0.55 -0.12 -0.55 8.37 8.26 1u08B1 LEU 383 HA -0.03 -0.00 0.42 -0.75 4.35 3.98 1u08B1 LEU 383 HB2 0.01 0.12 0.04 -0.04 1.64 1.77 1u08B1 LEU 383 HB3 0.02 -0.08 -0.06 -0.04 1.64 1.47 1u08B1 LEU 383 HG 0.01 0.15 -0.03 -0.04 1.64 1.73 1u08B1 LEU 383 HD13 0.03 -0.03 -0.17 -0.04 0.93 0.72 1u08B1 LEU 383 HD23 0.04 -0.03 -0.10 -0.04 0.89 0.77 1u08B1 ARG 384 H -0.00 0.36 -0.49 -0.55 8.46 7.77 1u08B1 ARG 384 HA 0.00 0.06 0.41 -0.75 4.34 4.05 1u08B1 ARG 384 HB2 0.00 0.18 0.14 -0.04 1.90 2.19 1u08B1 ARG 384 HB3 0.01 -0.02 0.02 -0.04 1.80 1.76 1u08B1 ARG 384 HG2 0.01 -0.03 0.05 -0.04 1.67 1.66 1u08B1 ARG 384 HG3 0.00 0.13 -0.02 -0.04 1.67 1.75 1u08B1 ARG 384 HD2 -0.00 -0.07 0.02 -0.04 3.22 3.13 1u08B1 ARG 384 HD3 -0.00 -0.04 0.03 -0.04 3.22 3.17 1u08B1 GLN 385 H -0.03 0.37 -0.66 -0.55 8.47 7.61 1u08B1 GLN 385 HA 0.03 0.10 0.62 -0.75 4.36 4.35 1u08B1 GLN 385 HB2 0.01 0.09 0.05 -0.04 2.15 2.27 1u08B1 GLN 385 HB3 0.11 -0.08 0.13 -0.04 2.02 2.14 1u08B1 GLN 385 HG2 0.04 -0.06 0.01 -0.04 2.40 2.34 1u08B1 GLN 385 HG3 0.02 0.12 0.15 -0.04 2.39 2.64 1u08B1 GLN 385 HE21 0.02 -0.04 0.01 -0.04 6.97 6.92 1u08B1 GLN 385 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.64 1u08B1 LEU 386 H -0.05 0.30 -0.35 -0.55 8.37 7.72 1u08B1 LEU 386 HA 0.02 0.20 0.60 -0.75 4.35 4.42 1u08B1 LEU 386 HB2 0.01 0.11 0.10 -0.04 1.64 1.82 1u08B1 LEU 386 HB3 0.09 -0.07 0.04 -0.04 1.64 1.66 1u08B1 LEU 386 HG -0.40 0.03 -0.12 -0.04 1.64 1.11 1u08B1 LEU 386 HD13 -0.40 -0.03 -0.04 -0.04 0.93 0.41 1u08B1 LEU 386 HD23 0.17 -0.03 -0.06 -0.04 0.89 0.93