============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 74 rings ring int. center anis. iso. PHE 24 1.000 50.451 28.293 20.376 -99.200 -91.000 TYR 26 0.840 41.669 22.509 19.450 -99.200 -91.000 TRP 35 1.040 46.374 16.556 23.245 -99.200 -91.000 TRP6 35 1.020 47.918 18.307 23.603 -99.200 -91.000 TYR 41 0.840 39.986 21.343 14.535 -99.200 -91.000 TYR 43 0.840 42.774 9.850 15.642 -99.200 -91.000 PHE 46 1.000 37.905 20.779 9.251 -99.200 -91.000 PHE 51 1.000 29.384 34.553 8.797 -99.200 -91.000 TYR 54 0.840 31.427 39.076 8.256 -99.200 -91.000 TYR 74 0.840 45.577 56.004 13.721 -99.200 -91.000 HIS 79 0.900 40.083 50.880 3.478 -99.200 -91.000 PHE 80 1.000 47.145 43.804 7.131 -99.200 -91.000 TYR 84 0.840 45.362 38.623 8.799 -99.200 -91.000 PHE 87 1.000 42.995 34.911 2.453 -99.200 -91.000 TYR 88 0.840 44.015 33.989 7.367 -99.200 -91.000 TYR 95 0.840 34.933 42.535 1.393 -99.200 -91.000 TYR 110 0.840 25.886 34.107 3.536 -99.200 -91.000 PHE 118 1.000 33.264 43.465 -3.545 -99.200 -91.000 TYR 127 0.840 52.095 49.489 -1.320 -99.200 -91.000 PHE 130 1.000 48.959 50.843 6.265 -99.200 -91.000 PHE 136 1.000 49.668 53.113 12.404 -99.200 -91.000 TRP 149 1.040 51.419 48.872 10.020 -99.200 -91.000 TRP6 149 1.020 50.095 46.944 10.053 -99.200 -91.000 PHE 156 1.000 46.117 38.934 4.049 -99.200 -91.000 HIS 162 0.900 46.637 30.314 0.841 -99.200 -91.000 PHE 178 1.000 53.111 36.277 -6.498 -99.200 -91.000 TYR 197 0.840 54.075 35.310 22.934 -99.200 -91.000 TYR 203 0.840 55.611 29.774 22.334 -99.200 -91.000 PHE 205 1.000 50.786 24.504 24.027 -99.200 -91.000 HIS 206 0.900 57.280 29.705 30.969 -99.200 -91.000 HIS 212 0.900 45.749 20.102 29.588 -99.200 -91.000 TYR 215 0.840 48.309 15.246 28.608 -99.200 -91.000 PHE 224 1.000 62.665 18.696 11.031 -99.200 -91.000 PHE 232 1.000 69.744 16.500 16.638 -99.200 -91.000 TYR 233 0.840 68.309 24.952 17.655 -99.200 -91.000 TYR 234 0.840 60.779 22.807 14.138 -99.200 -91.000 TRP 251 1.040 71.264 12.795 13.208 -99.200 -91.000 TRP6 251 1.020 69.979 14.547 12.274 -99.200 -91.000 TYR 254 0.840 66.114 14.073 19.328 -99.200 -91.000 PHE 263 1.000 44.127 8.694 22.216 -99.200 -91.000 TYR 270 0.840 51.720 11.100 26.945 -99.200 -91.000 TYR 275 0.840 55.910 11.218 24.455 -99.200 -91.000 PHE 278 1.000 55.146 21.297 21.736 -99.200 -91.000 TYR 282 0.840 58.686 24.716 20.074 -99.200 -91.000 TYR 285 0.840 64.228 31.414 25.967 -99.200 -91.000 TYR 296 0.840 63.792 38.021 4.217 -99.200 -91.000 PHE 301 1.000 60.026 28.143 2.795 -99.200 -91.000 TRP 311 1.040 51.773 32.221 -10.995 -99.200 -91.000 TRP6 311 1.020 50.468 32.537 -9.065 -99.200 -91.000 TYR 319 0.840 62.444 34.888 -5.619 -99.200 -91.000 TYR 320 0.840 63.919 24.853 -1.689 -99.200 -91.000 HIS 327 0.900 62.247 27.589 10.374 -99.200 -91.000 PHE 329 1.000 61.301 33.096 13.958 -99.200 -91.000 TYR 340 0.840 66.703 26.505 25.633 -99.200 -91.000 HIS 341 0.900 73.199 23.676 21.334 -99.200 -91.000 HIS 342 0.900 67.815 18.619 22.768 -99.200 -91.000 HIS 344 0.900 73.460 17.375 16.321 -99.200 -91.000 PHE 354 1.000 68.754 21.447 5.548 -99.200 -91.000 TYR 378 0.840 53.908 19.576 7.287 -99.200 -91.000 PHE 382 1.000 56.013 21.815 15.637 -99.200 -91.000 HIS 384 0.900 53.355 32.189 8.918 -99.200 -91.000 TYR 386 0.840 43.199 26.403 12.515 -99.200 -91.000 TYR 389 0.840 42.613 22.490 6.424 -99.200 -91.000 TYR 390 0.840 43.038 27.997 5.885 -99.200 -91.000 TYR 392 0.840 46.502 17.997 2.680 -99.200 -91.000 TYR 397 0.840 52.686 18.234 -3.940 -99.200 -91.000 TRP 417 1.040 36.382 24.332 10.428 -99.200 -91.000 TRP6 417 1.020 38.429 25.029 9.465 -99.200 -91.000 TYR 418 0.840 28.414 29.462 5.090 -99.200 -91.000 TYR 425 0.840 19.506 35.801 15.217 -99.200 -91.000 HIS 429 0.900 20.091 38.097 2.050 -99.200 -91.000 PHE 438 1.000 29.442 24.625 -0.438 -99.200 -91.000 TRP 448 1.040 35.126 30.279 -7.888 -99.200 -91.000 TRP6 448 1.020 36.812 31.905 -7.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mx3A1 LYS 35 HA -0.01 -0.02 0.18 -0.75 4.32 3.72 3mx3A1 VAL 36 H -0.02 0.23 0.06 -0.55 8.24 7.95 3mx3A1 VAL 36 HA -0.02 0.09 0.82 -0.75 4.13 4.27 3mx3A1 VAL 36 HB -0.03 -0.00 0.09 -0.04 2.12 2.14 3mx3A1 VAL 36 HG13 -0.03 0.01 -0.08 -0.04 0.97 0.83 3mx3A1 VAL 36 HG23 -0.02 0.01 -0.23 -0.04 0.95 0.66 3mx3A1 THR 37 H -0.03 0.16 0.20 -0.55 8.28 8.06 3mx3A1 THR 37 HA -0.06 0.30 0.85 -0.75 4.39 4.72 3mx3A1 THR 37 HB -0.06 -0.07 0.12 -0.04 4.32 4.27 3mx3A1 THR 37 HG23 -0.03 0.05 -0.16 -0.04 1.22 1.05 3mx3A1 SER 38 H -0.16 0.23 0.08 -0.55 8.46 8.06 3mx3A1 SER 38 HA -0.20 0.20 0.29 -0.75 4.49 4.02 3mx3A1 SER 38 HB2 -0.61 -0.11 0.08 -0.04 3.95 3.27 3mx3A1 SER 38 HB3 -0.97 0.08 -0.02 -0.04 3.93 2.98 3mx3A1 SER 39 H -0.12 0.05 -0.09 -0.55 8.46 7.75 3mx3A1 SER 39 HA 0.17 0.24 0.37 -0.75 4.49 4.51 3mx3A1 SER 39 HB2 0.06 -0.02 0.03 -0.04 3.95 3.98 3mx3A1 SER 39 HB3 0.02 -0.03 0.00 -0.04 3.93 3.88 3mx3A1 LEU 40 H -0.01 0.03 -0.22 -0.55 8.37 7.62 3mx3A1 LEU 40 HA 0.02 0.08 0.46 -0.75 4.35 4.16 3mx3A1 LEU 40 HB2 -0.01 -0.11 0.17 -0.04 1.64 1.65 3mx3A1 LEU 40 HB3 -0.00 0.09 0.05 -0.04 1.64 1.74 3mx3A1 LEU 40 HG 0.00 -0.12 0.02 -0.04 1.64 1.50 3mx3A1 LEU 40 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.89 3mx3A1 LEU 40 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 3mx3A1 LEU 41 H -0.02 0.44 -0.15 -0.55 8.37 8.09 3mx3A1 LEU 41 HA 0.00 0.02 0.47 -0.75 4.35 4.08 3mx3A1 LEU 41 HB2 -0.04 0.10 0.08 -0.04 1.64 1.74 3mx3A1 LEU 41 HB3 -0.02 0.04 -0.05 -0.04 1.64 1.57 3mx3A1 LEU 41 HG -0.03 -0.06 0.03 -0.04 1.64 1.54 3mx3A1 LEU 41 HD13 -0.05 0.02 -0.11 -0.04 0.93 0.75 3mx3A1 LEU 41 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 3mx3A1 ALA 42 H 0.05 0.53 -0.13 -0.55 8.40 8.30 3mx3A1 ALA 42 HA 0.08 -0.00 0.45 -0.75 4.34 4.11 3mx3A1 ALA 42 HB3 0.24 0.02 0.08 -0.04 1.41 1.70 3mx3A1 THR 43 H 0.07 0.45 -0.01 -0.55 8.28 8.24 3mx3A1 THR 43 HA 0.07 0.04 0.57 -0.75 4.39 4.31 3mx3A1 THR 43 HB 0.03 0.10 0.20 -0.04 4.32 4.62 3mx3A1 THR 43 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.13 3mx3A1 GLY 44 H 0.03 0.46 -0.14 -0.55 8.43 8.23 3mx3A1 GLY 44 HA2 0.02 -0.00 0.40 -0.51 4.01 3.91 3mx3A1 GLY 44 HA3 0.02 0.04 0.31 -0.51 4.01 3.87 3mx3A1 LEU 45 H 0.03 0.53 -0.14 -0.55 8.37 8.25 3mx3A1 LEU 45 HA 0.03 -0.00 0.33 -0.75 4.35 3.95 3mx3A1 LEU 45 HB2 0.04 0.08 0.14 -0.04 1.64 1.86 3mx3A1 LEU 45 HB3 0.04 -0.04 0.01 -0.04 1.64 1.60 3mx3A1 LEU 45 HG 0.01 0.16 0.03 -0.04 1.64 1.80 3mx3A1 LEU 45 HD13 0.00 -0.02 -0.13 -0.04 0.93 0.73 3mx3A1 LEU 45 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 3mx3A1 LEU 46 H 0.06 0.61 -0.13 -0.55 8.37 8.36 3mx3A1 LEU 46 HA 0.08 0.02 0.31 -0.75 4.35 4.01 3mx3A1 LEU 46 HB2 0.09 0.14 0.21 -0.04 1.64 2.04 3mx3A1 LEU 46 HB3 0.11 -0.06 0.05 -0.04 1.64 1.69 3mx3A1 LEU 46 HG 0.11 0.02 0.01 -0.04 1.64 1.73 3mx3A1 LEU 46 HD13 0.22 -0.04 -0.07 -0.04 0.93 1.00 3mx3A1 LEU 46 HD23 0.32 -0.01 -0.02 -0.04 0.89 1.14 3mx3A1 LEU 47 H 0.03 0.65 -0.08 -0.55 8.37 8.43 3mx3A1 LEU 47 HA 0.01 0.03 0.32 -0.75 4.35 3.96 3mx3A1 LEU 47 HB2 0.01 0.08 0.11 -0.04 1.64 1.81 3mx3A1 LEU 47 HB3 0.00 -0.05 0.03 -0.04 1.64 1.59 3mx3A1 LEU 47 HG 0.02 0.23 0.11 -0.04 1.64 1.96 3mx3A1 LEU 47 HD13 0.01 -0.04 -0.05 -0.04 0.93 0.81 3mx3A1 LEU 47 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 3mx3A1 ASP 48 H 0.02 0.40 -0.31 -0.55 8.40 7.97 3mx3A1 ASP 48 HA 0.02 -0.02 0.42 -0.75 4.63 4.29 3mx3A1 ASP 48 HB2 0.02 0.01 0.12 -0.04 2.71 2.82 3mx3A1 ASP 48 HB3 0.03 0.27 0.16 -0.04 2.70 3.12 3mx3A1 ILE 49 H 0.02 0.38 -0.13 -0.55 8.25 7.97 3mx3A1 ILE 49 HA 0.04 0.06 0.54 -0.75 4.18 4.07 3mx3A1 ILE 49 HB -0.01 0.09 0.11 -0.04 1.89 2.04 3mx3A1 ILE 49 HG12 0.02 0.07 0.04 -0.04 1.49 1.57 3mx3A1 ILE 49 HG13 -0.05 -0.10 -0.02 -0.04 1.21 1.00 3mx3A1 ILE 49 HG23 -0.28 -0.02 -0.11 -0.04 0.93 0.48 3mx3A1 ILE 49 HD13 0.02 0.00 -0.02 -0.04 0.88 0.85 3mx3A1 THR 50 H 0.01 0.20 -0.28 -0.55 8.28 7.67 3mx3A1 THR 50 HA 0.02 0.22 0.93 -0.75 4.39 4.80 3mx3A1 THR 50 HB -0.01 -0.02 0.05 -0.04 4.32 4.29 3mx3A1 THR 50 HG23 -0.00 -0.02 -0.14 -0.04 1.22 1.02 3mx3A1 SER 51 H 0.01 0.40 0.02 -0.55 8.46 8.35 3mx3A1 SER 51 HA 0.01 0.03 0.48 -0.75 4.49 4.25 3mx3A1 SER 51 HB2 -0.00 -0.07 0.09 -0.04 3.95 3.92 3mx3A1 SER 51 HB3 0.00 0.05 0.14 -0.04 3.93 4.08 3mx3A1 SER 52 H -0.01 0.15 0.21 -0.55 8.46 8.26 3mx3A1 SER 52 HA 0.01 0.18 0.75 -0.75 4.49 4.68 3mx3A1 SER 52 HB2 -0.29 -0.03 0.04 -0.04 3.95 3.63 3mx3A1 SER 52 HB3 -0.09 -0.03 0.11 -0.04 3.93 3.88 3mx3A1 SER 53 H -0.04 0.14 0.11 -0.55 8.46 8.13 3mx3A1 SER 53 HA -0.08 0.14 0.71 -0.75 4.49 4.50 3mx3A1 SER 53 HB2 -0.05 0.08 0.04 -0.04 3.95 3.99 3mx3A1 SER 53 HB3 -0.06 -0.10 0.05 -0.04 3.93 3.78 3mx3A1 ALA 54 H -0.09 0.15 0.13 -0.55 8.40 8.05 3mx3A1 ALA 54 HA -0.17 0.21 0.64 -0.75 4.34 4.27 3mx3A1 ALA 54 HB3 -0.07 0.02 0.21 -0.04 1.41 1.53 3mx3A1 SER 55 H 0.00 0.51 -0.43 -0.55 8.46 8.01 3mx3A1 SER 55 HA 0.04 0.20 0.76 -0.75 4.49 4.74 3mx3A1 SER 55 HB2 -0.03 -0.05 0.10 -0.04 3.95 3.93 3mx3A1 SER 55 HB3 -0.03 0.12 -0.29 -0.04 3.93 3.69 3mx3A1 LYS 56 H 0.02 0.17 0.13 -0.55 8.42 8.19 3mx3A1 LYS 56 HA 0.07 0.00 0.30 -0.75 4.32 3.93 3mx3A1 LYS 56 HB2 0.05 -0.01 0.14 -0.04 1.87 2.02 3mx3A1 LYS 56 HB3 -0.18 0.00 -0.03 -0.04 1.79 1.54 3mx3A1 LYS 56 HG2 -0.78 0.03 0.01 -0.04 1.46 0.67 3mx3A1 LYS 56 HG3 -0.05 0.02 0.01 -0.04 1.46 1.41 3mx3A1 LYS 56 HD2 0.08 -0.02 -0.08 -0.04 1.69 1.63 3mx3A1 LYS 56 HD3 -0.44 0.05 -0.06 -0.04 1.68 1.19 3mx3A1 LYS 56 HE2 0.35 0.01 -0.03 -0.04 2.99 3.29 3mx3A1 LYS 56 HE3 0.19 0.00 -0.00 -0.04 2.99 3.14 3mx3A1 SER 57 H -0.32 0.07 -0.34 -0.55 8.46 7.32 3mx3A1 SER 57 HA -2.06 0.05 0.38 -0.75 4.49 2.12 3mx3A1 SER 57 HB2 -0.28 0.09 0.04 -0.04 3.95 3.76 3mx3A1 SER 57 HB3 -0.40 -0.01 0.06 -0.04 3.93 3.54 3mx3A1 PHE 58 H -0.05 0.43 -0.25 -0.55 8.34 7.93 3mx3A1 PHE 58 HA -0.27 0.04 0.53 -0.75 4.62 4.16 3mx3A1 PHE 58 HB2 -0.28 0.19 0.23 -0.04 3.15 3.25 3mx3A1 PHE 58 HB3 -0.59 -0.03 0.04 -0.04 3.06 2.44 3mx3A1 PHE 58 HD2 -1.04 -0.07 0.02 -0.04 7.28 6.15 3mx3A1 PHE 58 HE2 -0.43 0.03 -0.00 -0.04 7.38 6.94 3mx3A1 PHE 58 HZ -0.42 0.07 0.00 -0.04 7.32 6.93 3mx3A1 ILE 59 H -0.20 0.45 -0.23 -0.55 8.25 7.71 3mx3A1 ILE 59 HA -0.34 0.23 0.87 -0.75 4.18 4.18 3mx3A1 ILE 59 HB 0.03 0.01 0.11 -0.04 1.89 1.99 3mx3A1 ILE 59 HG12 0.22 0.01 -0.03 -0.04 1.49 1.64 3mx3A1 ILE 59 HG13 0.01 0.01 0.08 -0.04 1.21 1.27 3mx3A1 ILE 59 HG23 -0.05 0.02 -0.11 -0.04 0.93 0.75 3mx3A1 ILE 59 HD13 -0.49 -0.02 -0.20 -0.04 0.88 0.13 3mx3A1 TYR 60 H -0.19 0.36 -0.16 -0.55 8.29 7.75 3mx3A1 TYR 60 HA -0.13 0.00 0.47 -0.75 4.56 4.15 3mx3A1 TYR 60 HB2 -0.18 0.20 0.18 -0.04 3.06 3.22 3mx3A1 TYR 60 HB3 -0.47 0.03 0.03 -0.04 2.98 2.53 3mx3A1 TYR 60 HD2 -0.03 0.06 -0.01 -0.04 7.15 7.13 3mx3A1 TYR 60 HE2 -0.03 -0.00 -0.06 -0.04 6.85 6.72 3mx3A1 ASP 61 H -0.43 0.23 -0.16 -0.55 8.40 7.49 3mx3A1 ASP 61 HA -0.51 0.13 0.56 -0.75 4.63 4.05 3mx3A1 ASP 61 HB2 -0.71 -0.04 0.19 -0.04 2.71 2.11 3mx3A1 ASP 61 HB3 -2.18 0.05 0.14 -0.04 2.70 0.68 3mx3A1 GLU 62 H -0.25 0.11 -0.19 -0.55 8.60 7.72 3mx3A1 GLU 62 HA -0.08 0.11 0.53 -0.75 4.29 4.09 3mx3A1 GLU 62 HB2 -0.10 0.04 0.18 -0.04 2.09 2.17 3mx3A1 GLU 62 HB3 0.08 0.00 -0.02 -0.04 1.99 2.01 3mx3A1 GLU 62 HG2 -0.25 0.02 0.06 -0.04 2.34 2.14 3mx3A1 GLU 62 HG3 -0.03 0.03 0.12 -0.04 2.34 2.42 3mx3A1 LEU 63 H -0.04 0.51 -0.15 -0.55 8.37 8.15 3mx3A1 LEU 63 HA 0.05 0.06 0.45 -0.75 4.35 4.15 3mx3A1 LEU 63 HB2 0.06 0.05 0.06 -0.04 1.64 1.78 3mx3A1 LEU 63 HB3 0.06 -0.04 -0.25 -0.04 1.64 1.37 3mx3A1 LEU 63 HG 0.04 0.16 -0.06 -0.04 1.64 1.74 3mx3A1 LEU 63 HD13 -0.02 -0.07 -0.07 -0.04 0.93 0.73 3mx3A1 LEU 63 HD23 0.19 0.01 -0.13 -0.04 0.89 0.92 3mx3A1 LEU 64 H -0.04 0.42 -0.08 -0.55 8.37 8.13 3mx3A1 LEU 64 HA 0.07 0.29 0.57 -0.75 4.35 4.53 3mx3A1 LEU 64 HB2 0.02 -0.08 0.17 -0.04 1.64 1.71 3mx3A1 LEU 64 HB3 -0.09 -0.02 0.23 -0.04 1.64 1.72 3mx3A1 LEU 64 HG -0.14 0.02 -0.08 -0.04 1.64 1.39 3mx3A1 LEU 64 HD13 0.14 0.01 0.05 -0.04 0.93 1.10 3mx3A1 LEU 64 HD23 -0.52 -0.02 0.01 -0.04 0.89 0.32 3mx3A1 ALA 65 H -0.02 0.44 -0.17 -0.55 8.40 8.10 3mx3A1 ALA 65 HA 0.06 0.08 0.33 -0.75 4.34 4.06 3mx3A1 ALA 65 HB3 0.03 -0.04 0.07 -0.04 1.41 1.43 3mx3A1 LYS 66 H 0.02 0.28 -0.80 -0.55 8.42 7.36 3mx3A1 LYS 66 HA 0.02 0.05 0.35 -0.75 4.32 3.99 3mx3A1 LYS 66 HB2 0.04 0.15 0.04 -0.04 1.87 2.06 3mx3A1 LYS 66 HB3 0.01 -0.17 0.25 -0.04 1.79 1.83 3mx3A1 LYS 66 HG2 -0.04 0.20 -0.23 -0.04 1.46 1.36 3mx3A1 LYS 66 HG3 -0.06 -0.09 -0.05 -0.04 1.46 1.21 3mx3A1 LYS 66 HD2 -0.06 -0.15 0.04 -0.04 1.69 1.48 3mx3A1 LYS 66 HD3 -0.05 0.05 0.14 -0.04 1.68 1.78 3mx3A1 LYS 66 HE2 -0.06 -0.12 0.02 -0.04 2.99 2.79 3mx3A1 LYS 66 HE3 -0.10 0.06 0.11 -0.04 2.99 3.02 3mx3A1 GLN 67 H 0.05 0.53 -0.07 -0.55 8.47 8.43 3mx3A1 GLN 67 HA 0.05 0.18 0.57 -0.75 4.36 4.41 3mx3A1 GLN 67 HB2 0.10 -0.03 0.13 -0.04 2.15 2.31 3mx3A1 GLN 67 HB3 0.02 -0.04 0.12 -0.04 2.02 2.09 3mx3A1 GLN 67 HG2 -0.46 0.03 -0.09 -0.04 2.40 1.84 3mx3A1 GLN 67 HG3 -0.20 0.07 -0.22 -0.04 2.39 2.00 3mx3A1 GLN 67 HE21 -0.37 0.09 -0.11 -0.04 6.97 6.55 3mx3A1 GLN 67 HE22 -1.61 -0.04 -0.11 -0.04 7.69 5.88 3mx3A1 ALA 69 HA 0.13 -0.03 0.21 -0.75 4.34 3.90 3mx3A1 ALA 69 HB3 0.09 -0.02 -0.12 -0.04 1.41 1.32 3mx3A1 TRP 70 H 0.31 0.20 0.07 -0.55 7.97 7.99 3mx3A1 TRP 70 HA 0.04 0.28 0.85 -0.75 4.62 5.03 3mx3A1 TRP 70 HB2 0.09 0.03 -0.12 -0.04 3.23 3.19 3mx3A1 TRP 70 HB3 0.07 0.08 0.18 -0.04 3.23 3.52 3mx3A1 TRP 70 HD1 -0.07 0.09 -0.05 -0.04 7.22 7.15 3mx3A1 TRP 70 HE1 -0.12 -0.04 -0.03 -0.04 10.20 9.97 3mx3A1 TRP 70 HE3 0.15 0.21 -0.13 -0.04 7.59 7.78 3mx3A1 TRP 70 HZ2 0.26 -0.11 0.00 -0.04 7.44 7.55 3mx3A1 TRP 70 HZ3 0.37 0.06 -0.05 -0.04 7.13 7.47 3mx3A1 TRP 70 HH2 0.23 -0.04 -0.17 -0.04 7.19 7.17 3mx3A1 GLY 71 H -0.72 0.51 0.25 -0.55 8.43 7.93 3mx3A1 GLY 71 HA2 -0.20 0.08 0.18 -0.51 4.01 3.56 3mx3A1 GLY 71 HA3 -0.93 0.09 0.28 -0.51 4.01 2.94 3mx3A1 GLU 72 H -0.97 0.06 -0.18 -0.55 8.60 6.96 3mx3A1 GLU 72 HA -0.79 0.08 0.38 -0.75 4.29 3.21 3mx3A1 GLU 72 HB2 -2.27 -0.02 0.07 -0.04 2.09 -0.17 3mx3A1 GLU 72 HB3 -0.26 0.01 0.03 -0.04 1.99 1.73 3mx3A1 GLU 72 HG2 -0.24 0.01 -0.24 -0.04 2.34 1.84 3mx3A1 GLU 72 HG3 -0.73 -0.01 0.02 -0.04 2.34 1.58 3mx3A1 SER 73 H 0.09 0.38 -0.22 -0.55 8.46 8.16 3mx3A1 SER 73 HA -0.21 0.12 0.42 -0.75 4.49 4.07 3mx3A1 SER 73 HB2 -0.13 0.01 0.02 -0.04 3.95 3.81 3mx3A1 SER 73 HB3 -0.07 0.11 -0.20 -0.04 3.93 3.73 3mx3A1 GLU 75 HA -0.05 -0.11 0.17 -0.75 4.29 3.54 3mx3A1 GLU 75 HB2 0.07 0.05 0.24 -0.04 2.09 2.40 3mx3A1 GLU 75 HB3 -0.05 -0.14 -0.01 -0.04 1.99 1.75 3mx3A1 GLU 75 HG2 0.12 0.27 -0.40 -0.04 2.34 2.28 3mx3A1 GLU 75 HG3 -0.16 0.01 -0.01 -0.04 2.34 2.14 3mx3A1 ASP 76 H -0.12 0.10 0.11 -0.55 8.40 7.95 3mx3A1 ASP 76 HA -0.05 0.10 0.45 -0.75 4.63 4.37 3mx3A1 ASP 76 HB2 -0.35 -0.08 0.13 -0.04 2.71 2.38 3mx3A1 ASP 76 HB3 -0.32 0.27 0.02 -0.04 2.70 2.63 3mx3A1 TYR 77 H -0.13 0.02 -0.13 -0.55 8.29 7.50 3mx3A1 TYR 77 HA 0.01 0.17 0.43 -0.75 4.56 4.41 3mx3A1 TYR 77 HB2 -0.20 -0.12 0.10 -0.04 3.06 2.80 3mx3A1 TYR 77 HB3 -0.03 0.16 0.08 -0.04 2.98 3.14 3mx3A1 TYR 77 HD2 -0.45 -0.01 0.02 -0.04 7.15 6.67 3mx3A1 TYR 77 HE2 -0.33 0.01 -0.03 -0.04 6.85 6.46 3mx3A1 GLN 78 H 0.05 0.04 -0.37 -0.55 8.47 7.64 3mx3A1 GLN 78 HA -0.04 0.26 0.55 -0.75 4.36 4.37 3mx3A1 GLN 78 HB2 0.04 -0.15 0.12 -0.04 2.15 2.12 3mx3A1 GLN 78 HB3 0.04 0.17 0.16 -0.04 2.02 2.34 3mx3A1 GLN 78 HG2 -0.92 0.11 -0.14 -0.04 2.40 1.41 3mx3A1 GLN 78 HG3 -0.20 0.04 0.11 -0.04 2.39 2.29 3mx3A1 GLN 78 HE21 0.18 -0.14 -0.00 -0.04 6.97 6.96 3mx3A1 GLN 78 HE22 -0.18 0.47 0.12 -0.04 7.69 8.06 3mx3A1 TYR 79 H 0.15 0.32 -0.03 -0.55 8.29 8.18 3mx3A1 TYR 79 HA 0.01 0.25 0.75 -0.75 4.56 4.82 3mx3A1 TYR 79 HB2 -0.03 -0.04 0.12 -0.04 3.06 3.07 3mx3A1 TYR 79 HB3 -0.01 -0.06 0.28 -0.04 2.98 3.15 3mx3A1 TYR 79 HD2 0.01 0.15 -0.02 -0.04 7.15 7.24 3mx3A1 TYR 79 HE2 0.10 0.01 -0.13 -0.04 6.85 6.80 3mx3A1 ASN 80 H 0.04 0.20 -0.40 -0.55 8.53 7.83 3mx3A1 ASN 80 HA 0.05 0.09 0.24 -0.75 4.76 4.39 3mx3A1 ASN 80 HB2 -0.02 -0.04 0.07 -0.04 2.88 2.86 3mx3A1 ASN 80 HB3 -0.09 -0.01 0.21 -0.04 2.79 2.86 3mx3A1 ASN 80 HD21 -0.02 0.09 -0.08 -0.04 7.03 6.97 3mx3A1 ASN 80 HD22 0.01 -0.11 -0.15 -0.04 7.74 7.45 3mx3A1 VAL 81 H -0.02 0.53 0.03 -0.55 8.24 8.23 3mx3A1 VAL 81 HA -0.03 0.13 0.78 -0.75 4.13 4.26 3mx3A1 VAL 81 HB -0.09 -0.15 0.12 -0.04 2.12 1.96 3mx3A1 VAL 81 HG13 -0.05 -0.02 -0.12 -0.04 0.97 0.73 3mx3A1 VAL 81 HG23 -0.02 0.06 -0.20 -0.04 0.95 0.75 3mx3A1 PHE 82 H 0.06 0.22 0.17 -0.55 8.34 8.24 3mx3A1 PHE 82 HA -0.14 0.09 0.80 -0.75 4.62 4.62 3mx3A1 PHE 82 HB2 -0.23 -0.03 0.08 -0.04 3.15 2.93 3mx3A1 PHE 82 HB3 -0.26 0.14 -0.05 -0.04 3.06 2.85 3mx3A1 PHE 82 HD2 -0.62 0.07 -0.57 -0.04 7.28 6.12 3mx3A1 PHE 82 HE2 -0.88 0.02 -0.21 -0.04 7.38 6.28 3mx3A1 PHE 82 HZ -1.18 0.01 -0.08 -0.04 7.32 6.02 3mx3A1 GLY 83 H 0.22 0.13 -0.01 -0.55 8.43 8.22 3mx3A1 GLY 83 HA2 0.09 0.18 0.80 -0.51 4.01 4.57 3mx3A1 GLY 83 HA3 0.08 -0.08 0.38 -0.51 4.01 3.88 3mx3A1 ARG 84 H 0.10 0.04 0.17 -0.55 8.46 8.21 3mx3A1 ARG 84 HA 0.17 0.20 0.72 -0.75 4.34 4.67 3mx3A1 ARG 84 HB2 0.06 -0.15 0.08 -0.04 1.90 1.86 3mx3A1 ARG 84 HB3 0.08 0.16 -0.11 -0.04 1.80 1.89 3mx3A1 ARG 84 HG2 0.09 0.23 0.02 -0.04 1.67 1.96 3mx3A1 ARG 84 HG3 0.07 -0.14 0.04 -0.04 1.67 1.60 3mx3A1 ARG 84 HD2 0.04 -0.13 0.08 -0.04 3.22 3.17 3mx3A1 ARG 84 HD3 0.05 -0.02 0.11 -0.04 3.22 3.32 3mx3A1 SER 85 H 0.12 0.22 0.02 -0.55 8.46 8.28 3mx3A1 SER 85 HA -0.18 0.14 0.77 -0.75 4.49 4.46 3mx3A1 SER 85 HB2 -0.35 0.07 0.05 -0.04 3.95 3.68 3mx3A1 SER 85 HB3 -0.01 0.13 0.02 -0.04 3.93 4.03 3mx3A1 GLY 86 H -0.02 0.31 0.16 -0.55 8.43 8.33 3mx3A1 GLY 86 HA2 0.09 0.12 0.83 -0.51 4.01 4.54 3mx3A1 GLY 86 HA3 0.05 -0.03 0.23 -0.51 4.01 3.75 3mx3A1 PHE 87 H 0.26 0.11 0.13 -0.55 8.34 8.29 3mx3A1 PHE 87 HA 0.11 0.35 0.81 -0.75 4.62 5.13 3mx3A1 PHE 87 HB2 0.15 -0.07 0.09 -0.04 3.15 3.27 3mx3A1 PHE 87 HB3 0.27 -0.04 0.16 -0.04 3.06 3.42 3mx3A1 PHE 87 HD2 0.10 0.02 -0.22 -0.04 7.28 7.14 3mx3A1 PHE 87 HE2 0.08 0.08 -0.06 -0.04 7.38 7.44 3mx3A1 PHE 87 HZ -0.00 0.09 0.00 -0.04 7.32 7.36 3mx3A1 GLY 88 H 0.12 0.11 -0.20 -0.55 8.43 7.92 3mx3A1 GLY 88 HA2 0.09 0.03 0.33 -0.51 4.01 3.95 3mx3A1 GLY 88 HA3 0.05 0.09 0.26 -0.51 4.01 3.91 3mx3A1 GLY 89 H -0.03 0.17 -0.36 -0.55 8.43 7.67 3mx3A1 GLY 89 HA2 -0.04 0.06 0.34 -0.51 4.01 3.86 3mx3A1 GLY 89 HA3 -0.16 0.21 0.19 -0.51 4.01 3.73 3mx3A1 TYR 90 H -0.01 0.44 -0.32 -0.55 8.29 7.85 3mx3A1 TYR 90 HA -0.10 0.08 0.29 -0.75 4.56 4.08 3mx3A1 TYR 90 HB2 -0.04 0.12 0.07 -0.04 3.06 3.16 3mx3A1 TYR 90 HB3 -0.08 -0.07 -0.00 -0.04 2.98 2.79 3mx3A1 TYR 90 HD2 -0.24 -0.03 0.03 -0.04 7.15 6.87 3mx3A1 TYR 90 HE2 -1.16 0.05 -0.00 -0.04 6.85 5.70 3mx3A1 THR 91 H 0.08 0.46 -0.26 -0.55 8.28 8.01 3mx3A1 THR 91 HA 0.04 -0.00 0.41 -0.75 4.39 4.08 3mx3A1 THR 91 HB 0.02 -0.06 0.11 -0.04 4.32 4.36 3mx3A1 THR 91 HG23 0.06 0.00 0.05 -0.04 1.22 1.29 3mx3A1 THR 92 H 0.00 0.50 -0.42 -0.55 8.28 7.81 3mx3A1 THR 92 HA 0.00 0.03 0.34 -0.75 4.39 4.01 3mx3A1 THR 92 HB 0.00 -0.07 0.04 -0.04 4.32 4.26 3mx3A1 THR 92 HG23 0.01 0.02 -0.00 -0.04 1.22 1.21 3mx3A1 LEU 93 H 0.00 0.53 -0.24 -0.55 8.37 8.12 3mx3A1 LEU 93 HA -0.05 0.07 0.34 -0.75 4.35 3.96 3mx3A1 LEU 93 HB2 -0.01 0.07 0.07 -0.04 1.64 1.73 3mx3A1 LEU 93 HB3 -0.06 -0.08 -0.02 -0.04 1.64 1.45 3mx3A1 LEU 93 HG 0.01 0.14 0.11 -0.04 1.64 1.86 3mx3A1 LEU 93 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.81 3mx3A1 LEU 93 HD23 -0.09 0.00 -0.02 -0.04 0.89 0.74 3mx3A1 ILE 94 H -0.01 0.27 -0.16 -0.55 8.25 7.80 3mx3A1 ILE 94 HA -0.03 0.00 0.46 -0.75 4.18 3.85 3mx3A1 ILE 94 HB -0.02 0.00 0.05 -0.04 1.89 1.88 3mx3A1 ILE 94 HG12 -0.02 0.03 -0.05 -0.04 1.49 1.41 3mx3A1 ILE 94 HG13 -0.02 0.00 -0.24 -0.04 1.21 0.90 3mx3A1 ILE 94 HG23 -0.01 0.06 0.03 -0.04 0.93 0.97 3mx3A1 ILE 94 HD13 -0.03 -0.02 0.05 -0.04 0.88 0.84 3mx3A1 ASN 95 H -0.02 0.28 -0.22 -0.55 8.53 8.03 3mx3A1 ASN 95 HA -0.02 0.02 0.47 -0.75 4.76 4.47 3mx3A1 ASN 95 HB2 -0.01 0.16 0.12 -0.04 2.88 3.11 3mx3A1 ASN 95 HB3 -0.01 -0.01 0.01 -0.04 2.79 2.74 3mx3A1 ASN 95 HD21 -0.00 -0.02 -0.04 -0.04 7.03 6.93 3mx3A1 ASN 95 HD22 0.00 0.02 -0.03 -0.04 7.74 7.68 3mx3A1 ALA 96 H -0.03 0.51 -0.16 -0.55 8.40 8.18 3mx3A1 ALA 96 HA -0.03 0.03 0.37 -0.75 4.34 3.95 3mx3A1 ALA 96 HB3 -0.05 -0.00 0.09 -0.04 1.41 1.41 3mx3A1 GLN 97 H -0.05 0.42 -0.12 -0.55 8.47 8.17 3mx3A1 GLN 97 HA -0.06 0.03 0.48 -0.75 4.36 4.05 3mx3A1 GLN 97 HB2 -0.06 -0.00 0.11 -0.04 2.15 2.16 3mx3A1 GLN 97 HB3 -0.05 0.07 0.15 -0.04 2.02 2.15 3mx3A1 GLN 97 HG2 -0.04 -0.01 -0.23 -0.04 2.40 2.07 3mx3A1 GLN 97 HG3 -0.05 -0.03 0.00 -0.04 2.39 2.27 3mx3A1 GLN 97 HE21 -0.03 -0.03 -0.04 -0.04 6.97 6.82 3mx3A1 GLN 97 HE22 -0.04 0.07 -0.09 -0.04 7.69 7.60 3mx3A1 LYS 98 H -0.04 0.46 -0.24 -0.55 8.42 8.05 3mx3A1 LYS 98 HA -0.04 -0.02 0.27 -0.75 4.32 3.77 3mx3A1 LYS 98 HB2 -0.04 0.19 0.13 -0.04 1.87 2.11 3mx3A1 LYS 98 HB3 -0.04 -0.09 0.06 -0.04 1.79 1.68 3mx3A1 LYS 98 HG2 -0.03 -0.06 -0.00 -0.04 1.46 1.33 3mx3A1 LYS 98 HG3 -0.03 0.16 0.03 -0.04 1.46 1.58 3mx3A1 LYS 98 HD2 -0.02 -0.03 -0.09 -0.04 1.69 1.50 3mx3A1 LYS 98 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.59 3mx3A1 LYS 98 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 3mx3A1 LYS 98 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 3mx3A1 VAL 100 HA -0.06 -0.17 0.31 -0.75 4.13 3.46 3mx3A1 VAL 100 HB -0.04 0.10 0.10 -0.04 2.12 2.24 3mx3A1 VAL 100 HG13 -0.02 -0.02 -0.15 -0.04 0.97 0.73 3mx3A1 VAL 100 HG23 -0.03 0.02 -0.04 -0.04 0.95 0.85 3mx3A1 GLU 101 H -0.05 0.72 -0.39 -0.55 8.60 8.33 3mx3A1 GLU 101 HA -0.04 -0.02 0.49 -0.75 4.29 3.97 3mx3A1 GLU 101 HB2 -0.04 0.08 0.07 -0.04 2.09 2.16 3mx3A1 GLU 101 HB3 -0.04 -0.08 0.02 -0.04 1.99 1.85 3mx3A1 GLU 101 HG2 -0.03 -0.07 0.03 -0.04 2.34 2.23 3mx3A1 GLU 101 HG3 -0.04 0.08 0.03 -0.04 2.34 2.37 3mx3A1 SER 102 H -0.08 0.44 0.11 -0.55 8.46 8.38 3mx3A1 SER 102 HA -0.06 0.11 0.46 -0.75 4.49 4.25 3mx3A1 SER 102 HB2 -0.12 -0.03 -0.07 -0.04 3.95 3.69 3mx3A1 SER 102 HB3 -0.09 -0.17 0.09 -0.04 3.93 3.72 3mx3A1 VAL 103 H -0.09 0.44 -0.37 -0.55 8.24 7.67 3mx3A1 VAL 103 HA -0.19 -0.18 0.37 -0.75 4.13 3.38 3mx3A1 VAL 103 HB -0.04 0.21 0.14 -0.04 2.12 2.38 3mx3A1 VAL 103 HG13 0.02 -0.03 -0.24 -0.04 0.97 0.68 3mx3A1 VAL 103 HG23 -0.17 -0.01 0.07 -0.04 0.95 0.80 3mx3A1 SER 104 H -0.06 -0.06 0.27 -0.55 8.46 8.06 3mx3A1 SER 104 HA -0.03 0.30 0.77 -0.75 4.49 4.78 3mx3A1 SER 104 HB2 -0.02 -0.01 0.14 -0.04 3.95 4.02 3mx3A1 SER 104 HB3 -0.03 0.12 0.11 -0.04 3.93 4.08 3mx3A1 ASP 105 H 0.01 -0.11 0.04 -0.55 8.40 7.79 3mx3A1 ASP 105 HA 0.01 0.25 0.77 -0.75 4.63 4.91 3mx3A1 ASP 105 HB2 0.04 -0.05 0.23 -0.04 2.71 2.89 3mx3A1 ASP 105 HB3 0.03 0.07 0.10 -0.04 2.70 2.85 3mx3A1 ASP 106 H 0.03 0.15 0.14 -0.55 8.40 8.17 3mx3A1 ASP 106 HA 0.01 0.29 0.88 -0.75 4.63 5.06 3mx3A1 ASP 106 HB2 0.01 0.04 0.21 -0.04 2.71 2.94 3mx3A1 ASP 106 HB3 0.01 0.04 0.10 -0.04 2.70 2.81 3mx3A1 ASN 107 H 0.06 0.04 -0.33 -0.55 8.53 7.75 3mx3A1 ASN 107 HA 0.03 0.23 0.57 -0.75 4.76 4.84 3mx3A1 ASN 107 HB2 0.07 0.00 0.08 -0.04 2.88 2.99 3mx3A1 ASN 107 HB3 0.15 -0.02 0.13 -0.04 2.79 3.01 3mx3A1 ASN 107 HD21 0.07 0.53 -0.10 -0.04 7.03 7.49 3mx3A1 ASN 107 HD22 0.11 -0.07 0.04 -0.04 7.74 7.79 3mx3A1 VAL 108 H 0.03 0.33 -0.50 -0.55 8.24 7.55 3mx3A1 VAL 108 HA 0.08 0.03 0.33 -0.75 4.13 3.82 3mx3A1 VAL 108 HB 0.01 0.09 0.05 -0.04 2.12 2.22 3mx3A1 VAL 108 HG13 -0.01 0.04 -0.01 -0.04 0.97 0.95 3mx3A1 VAL 108 HG23 -0.01 0.03 -0.01 -0.04 0.95 0.92 3mx3A1 ASN 109 H -0.02 0.18 -0.19 -0.55 8.53 7.95 3mx3A1 ASN 109 HA -0.10 0.05 0.36 -0.75 4.76 4.32 3mx3A1 ASN 109 HB2 -0.04 0.01 0.01 -0.04 2.88 2.82 3mx3A1 ASN 109 HB3 -0.09 0.22 -0.12 -0.04 2.79 2.77 3mx3A1 ASN 109 HD21 -0.03 -0.05 0.02 -0.04 7.03 6.94 3mx3A1 ASN 109 HD22 -0.03 0.26 0.01 -0.04 7.74 7.93 3mx3A1 ALA 110 H -0.12 0.26 -0.22 -0.55 8.40 7.78 3mx3A1 ALA 110 HA -0.23 0.09 0.42 -0.75 4.34 3.87 3mx3A1 ALA 110 HB3 -0.45 0.02 0.10 -0.04 1.41 1.05 3mx3A1 TYR 111 H -0.19 0.27 -0.06 -0.55 8.29 7.75 3mx3A1 TYR 111 HA -0.49 0.04 0.39 -0.75 4.56 3.75 3mx3A1 TYR 111 HB2 -0.16 0.09 0.15 -0.04 3.06 3.09 3mx3A1 TYR 111 HB3 -0.17 0.10 0.06 -0.04 2.98 2.93 3mx3A1 TYR 111 HD2 -0.15 0.08 -0.01 -0.04 7.15 7.03 3mx3A1 TYR 111 HE2 0.07 0.06 -0.02 -0.04 6.85 6.92 3mx3A1 ASP 112 H -0.11 0.52 -0.14 -0.55 8.40 8.12 3mx3A1 ASP 112 HA -0.02 0.06 0.45 -0.75 4.63 4.37 3mx3A1 ASP 112 HB2 -0.03 0.09 0.05 -0.04 2.71 2.79 3mx3A1 ASP 112 HB3 -0.09 0.01 0.03 -0.04 2.70 2.62 3mx3A1 GLY 113 H -0.41 0.56 -0.30 -0.55 8.43 7.74 3mx3A1 GLY 113 HA2 -0.49 -0.01 0.49 -0.51 4.01 3.49 3mx3A1 GLY 113 HA3 -1.36 0.09 0.32 -0.51 4.01 2.55 3mx3A1 LEU 114 H -0.57 0.52 -0.10 -0.55 8.37 7.67 3mx3A1 LEU 114 HA -0.21 0.01 0.45 -0.75 4.35 3.85 3mx3A1 LEU 114 HB2 -0.60 -0.01 0.08 -0.04 1.64 1.07 3mx3A1 LEU 114 HB3 -0.30 0.11 0.15 -0.04 1.64 1.56 3mx3A1 LEU 114 HG -0.12 0.01 -0.16 -0.04 1.64 1.33 3mx3A1 LEU 114 HD13 -0.62 -0.01 -0.01 -0.04 0.93 0.25 3mx3A1 LEU 114 HD23 -0.04 -0.00 -0.04 -0.04 0.89 0.77 3mx3A1 ALA 115 H -0.12 0.62 -0.14 -0.55 8.40 8.21 3mx3A1 ALA 115 HA -0.05 -0.04 0.36 -0.75 4.34 3.87 3mx3A1 ALA 115 HB3 -0.09 0.05 0.08 -0.04 1.41 1.41 3mx3A1 HIS 116 H 0.11 0.60 -0.14 -0.55 8.41 8.43 3mx3A1 HIS 116 HA 0.03 -0.02 0.51 -0.75 4.63 4.41 3mx3A1 HIS 116 HB2 -0.03 0.10 0.16 -0.04 3.26 3.44 3mx3A1 HIS 116 HB3 0.06 0.10 0.05 -0.04 3.20 3.37 3mx3A1 HIS 116 HD2 0.05 -0.03 0.06 -0.04 6.97 7.01 3mx3A1 HIS 116 HE1 -0.04 -0.05 -0.04 -0.04 7.75 7.58 3mx3A1 PHE 117 H 0.23 0.55 -0.13 -0.55 8.34 8.44 3mx3A1 PHE 117 HA 0.25 0.02 0.43 -0.75 4.62 4.56 3mx3A1 PHE 117 HB2 0.33 -0.02 0.08 -0.04 3.15 3.50 3mx3A1 PHE 117 HB3 0.10 0.08 0.17 -0.04 3.06 3.37 3mx3A1 PHE 117 HD2 0.27 -0.00 -0.16 -0.04 7.28 7.34 3mx3A1 PHE 117 HE2 0.09 0.07 -0.16 -0.04 7.38 7.34 3mx3A1 PHE 117 HZ 0.02 0.04 -0.07 -0.04 7.32 7.27 3mx3A1 ILE 118 H 0.18 0.56 -0.14 -0.55 8.25 8.30 3mx3A1 ILE 118 HA 0.14 0.04 0.23 -0.75 4.18 3.84 3mx3A1 ILE 118 HB 0.05 0.06 0.10 -0.04 1.89 2.06 3mx3A1 ILE 118 HG12 0.18 0.12 0.03 -0.04 1.49 1.78 3mx3A1 ILE 118 HG13 0.05 -0.07 -0.08 -0.04 1.21 1.08 3mx3A1 ILE 118 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.83 3mx3A1 ILE 118 HD13 0.15 0.00 -0.10 -0.04 0.88 0.89 3mx3A1 LYS 119 H 0.03 0.56 -0.10 -0.55 8.42 8.36 3mx3A1 LYS 119 HA -0.03 -0.02 0.39 -0.75 4.32 3.91 3mx3A1 LYS 119 HB2 -0.08 0.04 0.13 -0.04 1.87 1.92 3mx3A1 LYS 119 HB3 0.00 0.08 0.17 -0.04 1.79 1.99 3mx3A1 LYS 119 HG2 -0.13 0.03 -0.19 -0.04 1.46 1.13 3mx3A1 LYS 119 HG3 -0.17 -0.06 0.00 -0.04 1.46 1.19 3mx3A1 LYS 119 HD2 -0.17 -0.03 -0.02 -0.04 1.69 1.43 3mx3A1 LYS 119 HD3 -0.10 0.02 -0.02 -0.04 1.68 1.55 3mx3A1 LYS 119 HE2 -0.69 0.03 -0.05 -0.04 2.99 2.24 3mx3A1 LYS 119 HE3 -0.28 -0.09 -0.02 -0.04 2.99 2.57 3mx3A1 ALA 120 H 0.12 0.50 -0.13 -0.55 8.40 8.35 3mx3A1 ALA 120 HA 0.27 -0.03 0.39 -0.75 4.34 4.21 3mx3A1 ALA 120 HB3 0.20 0.02 0.09 -0.04 1.41 1.69 3mx3A1 TYR 121 H 0.08 0.45 -0.27 -0.55 8.29 8.00 3mx3A1 TYR 121 HA 0.02 0.03 0.33 -0.75 4.56 4.18 3mx3A1 TYR 121 HB2 -0.72 0.09 0.08 -0.04 3.06 2.47 3mx3A1 TYR 121 HB3 -0.11 0.01 0.11 -0.04 2.98 2.95 3mx3A1 TYR 121 HD2 -0.76 -0.02 -0.15 -0.04 7.15 6.18 3mx3A1 TYR 121 HE2 -0.06 0.02 -0.02 -0.04 6.85 6.74 3mx3A1 LYS 122 H 0.18 0.68 0.03 -0.55 8.42 8.75 3mx3A1 LYS 122 HA 0.19 0.04 0.49 -0.75 4.32 4.29 3mx3A1 LYS 122 HB2 -0.03 0.02 0.09 -0.04 1.87 1.90 3mx3A1 LYS 122 HB3 -0.03 -0.13 0.04 -0.04 1.79 1.63 3mx3A1 LYS 122 HG2 0.17 -0.03 0.09 -0.04 1.46 1.65 3mx3A1 LYS 122 HG3 0.05 -0.01 -0.03 -0.04 1.46 1.43 3mx3A1 LYS 122 HD2 0.05 -0.06 -0.01 -0.04 1.69 1.62 3mx3A1 LYS 122 HD3 0.00 0.01 0.06 -0.04 1.68 1.71 3mx3A1 LYS 122 HE2 0.10 0.03 0.04 -0.04 2.99 3.12 3mx3A1 LYS 122 HE3 0.13 0.05 -0.04 -0.04 2.99 3.08 3mx3A1 ILE 123 H 0.04 0.60 -0.09 -0.55 8.25 8.24 3mx3A1 ILE 123 HA -0.19 0.03 0.40 -0.75 4.18 3.67 3mx3A1 ILE 123 HB 0.15 0.00 0.07 -0.04 1.89 2.07 3mx3A1 ILE 123 HG12 -0.45 -0.04 -0.03 -0.04 1.49 0.93 3mx3A1 ILE 123 HG13 -0.22 -0.00 0.00 -0.04 1.21 0.95 3mx3A1 ILE 123 HG23 0.13 -0.01 -0.04 -0.04 0.93 0.97 3mx3A1 ILE 123 HD13 -0.41 -0.05 -0.02 -0.04 0.88 0.36 3mx3A1 PHE 124 H 0.24 0.49 -0.13 -0.55 8.34 8.39 3mx3A1 PHE 124 HA -0.04 -0.05 0.42 -0.75 4.62 4.19 3mx3A1 PHE 124 HB2 0.04 -0.07 0.12 -0.04 3.15 3.20 3mx3A1 PHE 124 HB3 -0.01 0.07 0.18 -0.04 3.06 3.26 3mx3A1 PHE 124 HD2 -0.62 -0.03 -0.09 -0.04 7.28 6.50 3mx3A1 PHE 124 HE2 -0.40 -0.01 -0.09 -0.04 7.38 6.84 3mx3A1 PHE 124 HZ -0.31 0.06 -0.09 -0.04 7.32 6.94 3mx3A1 TYR 125 H 0.09 0.36 -0.27 -0.55 8.29 7.92 3mx3A1 TYR 125 HA -0.32 0.06 0.19 -0.75 4.56 3.74 3mx3A1 TYR 125 HB2 -0.03 0.04 0.16 -0.04 3.06 3.19 3mx3A1 TYR 125 HB3 -0.02 -0.09 0.13 -0.04 2.98 2.96 3mx3A1 TYR 125 HD2 -0.19 0.09 0.04 -0.04 7.15 7.04 3mx3A1 TYR 125 HE2 -0.18 -0.05 -0.03 -0.04 6.85 6.55 3mx3A1 SER 127 HA 0.05 0.05 0.21 -0.75 4.49 4.05 3mx3A1 SER 127 HB2 0.02 -0.16 0.09 -0.04 3.95 3.86 3mx3A1 SER 127 HB3 -0.11 0.05 0.13 -0.04 3.93 3.95 3mx3A1 GLU 129 HA 0.68 -0.09 0.25 -0.75 4.29 4.38 3mx3A1 GLU 129 HB2 0.07 0.04 0.01 -0.04 2.09 2.17 3mx3A1 GLU 129 HB3 0.11 -0.21 0.08 -0.04 1.99 1.93 3mx3A1 GLU 129 HG2 -0.26 -0.12 0.09 -0.04 2.34 2.01 3mx3A1 GLU 129 HG3 0.09 0.39 0.22 -0.04 2.34 3.00 3mx3A1 GLY 131 HA2 0.18 -0.02 0.23 -0.51 4.01 3.89 3mx3A1 GLY 131 HA3 0.28 -0.18 0.32 -0.51 4.01 3.92 3mx3A1 ASP 132 H 0.25 -0.01 0.11 -0.55 8.40 8.21 3mx3A1 ASP 132 HA 0.16 -0.03 0.46 -0.75 4.63 4.47 3mx3A1 ASP 132 HB2 0.34 -0.03 0.02 -0.04 2.71 2.99 3mx3A1 ASP 132 HB3 0.25 0.12 -0.02 -0.04 2.70 3.00 3mx3A1 LEU 133 H 0.14 0.32 0.23 -0.55 8.37 8.51 3mx3A1 LEU 133 HA -0.42 -0.02 0.26 -0.75 4.35 3.41 3mx3A1 LEU 133 HB2 -0.08 -0.06 0.11 -0.04 1.64 1.56 3mx3A1 LEU 133 HB3 0.24 0.11 0.17 -0.04 1.64 2.12 3mx3A1 LEU 133 HG 0.16 0.28 -0.45 -0.04 1.64 1.59 3mx3A1 LEU 133 HD13 0.11 -0.02 -0.10 -0.04 0.93 0.87 3mx3A1 LEU 133 HD23 0.00 0.06 -0.05 -0.04 0.89 0.86 3mx3A1 PRO 134 HA -0.05 -0.06 0.63 -0.51 4.44 4.45 3mx3A1 PRO 134 HB2 -0.43 -0.00 -0.06 -0.04 2.28 1.74 3mx3A1 PRO 134 HB3 -0.19 -0.07 -0.12 -0.04 2.02 1.59 3mx3A1 PRO 134 HG2 -0.33 0.02 -0.04 -0.04 2.03 1.64 3mx3A1 PRO 134 HG3 -0.29 0.15 -0.28 -0.04 2.03 1.57 3mx3A1 PRO 134 HD2 -0.40 0.16 0.16 -0.04 3.68 3.56 3mx3A1 PRO 134 HD3 -1.11 0.14 0.09 -0.04 3.65 2.73 3mx3A1 TYR 135 H 0.06 -0.07 0.17 -0.55 8.29 7.89 3mx3A1 TYR 135 HA 0.01 0.29 0.72 -0.75 4.56 4.82 3mx3A1 TYR 135 HB2 0.09 0.18 -0.09 -0.04 3.06 3.19 3mx3A1 TYR 135 HB3 -0.03 -0.16 0.11 -0.04 2.98 2.85 3mx3A1 TYR 135 HD2 -0.21 0.03 -0.16 -0.04 7.15 6.77 3mx3A1 TYR 135 HE2 -0.00 0.04 -0.08 -0.04 6.85 6.76 3mx3A1 GLU 136 H 0.01 0.16 0.15 -0.55 8.60 8.38 3mx3A1 GLU 136 HA -0.19 0.14 0.39 -0.75 4.29 3.87 3mx3A1 GLU 136 HB2 -0.03 -0.07 0.11 -0.04 2.09 2.06 3mx3A1 GLU 136 HB3 -0.07 0.04 -0.03 -0.04 1.99 1.89 3mx3A1 GLU 136 HG2 -0.32 0.06 0.05 -0.04 2.34 2.09 3mx3A1 GLU 136 HG3 -0.19 -0.01 0.09 -0.04 2.34 2.18 3mx3A1 GLU 137 H -0.07 0.06 -0.22 -0.55 8.60 7.83 3mx3A1 GLU 137 HA -0.07 0.21 0.71 -0.75 4.29 4.39 3mx3A1 GLU 137 HB2 -0.07 0.06 0.01 -0.04 2.09 2.04 3mx3A1 GLU 137 HB3 -0.05 -0.00 0.07 -0.04 1.99 1.96 3mx3A1 GLU 137 HG2 -0.04 0.08 -0.13 -0.04 2.34 2.21 3mx3A1 GLU 137 HG3 -0.05 -0.05 -0.10 -0.04 2.34 2.10 3mx3A1 ALA 138 H -0.15 0.47 -0.50 -0.55 8.40 7.67 3mx3A1 ALA 138 HA -0.29 0.07 0.17 -0.75 4.34 3.53 3mx3A1 ALA 138 HB3 -0.16 0.06 -0.09 -0.04 1.41 1.17 3mx3A1 LEU 139 H -0.12 0.21 -0.14 -0.55 8.37 7.78 3mx3A1 LEU 139 HA -0.07 0.08 0.38 -0.75 4.35 3.99 3mx3A1 LEU 139 HB2 -0.09 0.06 0.05 -0.04 1.64 1.62 3mx3A1 LEU 139 HB3 -0.08 -0.00 0.05 -0.04 1.64 1.57 3mx3A1 LEU 139 HG -0.05 -0.01 -0.22 -0.04 1.64 1.32 3mx3A1 LEU 139 HD13 -0.05 0.00 -0.11 -0.04 0.93 0.74 3mx3A1 LEU 139 HD23 -0.06 0.02 -0.05 -0.04 0.89 0.76 3mx3A1 GLN 140 H -0.07 0.11 -0.29 -0.55 8.47 7.66 3mx3A1 GLN 140 HA -0.04 0.04 0.32 -0.75 4.36 3.92 3mx3A1 GLN 140 HB2 -0.05 0.08 0.03 -0.04 2.15 2.17 3mx3A1 GLN 140 HB3 -0.03 -0.02 -0.12 -0.04 2.02 1.81 3mx3A1 GLN 140 HG2 -0.03 0.02 -0.03 -0.04 2.40 2.32 3mx3A1 GLN 140 HG3 -0.05 -0.04 -0.01 -0.04 2.39 2.25 3mx3A1 GLN 140 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.87 3mx3A1 GLN 140 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.59 3mx3A1 GLY 141 H -0.09 0.55 -0.22 -0.55 8.43 8.12 3mx3A1 GLY 141 HA2 -0.04 0.20 0.48 -0.51 4.01 4.15 3mx3A1 GLY 141 HA3 -0.09 0.04 0.27 -0.51 4.01 3.73 3mx3A1 GLU 142 H -0.09 0.53 -0.09 -0.55 8.60 8.41 3mx3A1 GLU 142 HA -0.04 0.03 0.40 -0.75 4.29 3.93 3mx3A1 GLU 142 HB2 -0.04 0.05 0.15 -0.04 2.09 2.21 3mx3A1 GLU 142 HB3 -0.02 -0.07 -0.00 -0.04 1.99 1.86 3mx3A1 GLU 142 HG2 -0.08 0.18 0.03 -0.04 2.34 2.43 3mx3A1 GLU 142 HG3 0.02 0.07 -0.08 -0.04 2.34 2.31 3mx3A1 LEU 143 H -0.04 0.48 -0.20 -0.55 8.37 8.05 3mx3A1 LEU 143 HA -0.03 0.05 0.47 -0.75 4.35 4.09 3mx3A1 LEU 143 HB2 -0.03 0.05 0.09 -0.04 1.64 1.70 3mx3A1 LEU 143 HB3 -0.03 -0.04 0.09 -0.04 1.64 1.62 3mx3A1 LEU 143 HG -0.04 0.04 -0.01 -0.04 1.64 1.59 3mx3A1 LEU 143 HD13 -0.03 -0.03 -0.10 -0.04 0.93 0.73 3mx3A1 LEU 143 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.81 3mx3A1 GLY 144 H -0.04 0.41 -0.57 -0.55 8.43 7.69 3mx3A1 GLY 144 HA2 -0.04 0.08 0.30 -0.51 4.01 3.85 3mx3A1 GLY 144 HA3 -0.04 0.04 0.48 -0.51 4.01 3.98 3mx3A1 LEU 145 H -0.03 0.36 -0.15 -0.55 8.37 8.01 3mx3A1 LEU 145 HA -0.01 0.09 0.48 -0.75 4.35 4.15 3mx3A1 LEU 145 HB2 -0.02 -0.02 -0.00 -0.04 1.64 1.55 3mx3A1 LEU 145 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.53 3mx3A1 LEU 145 HG -0.02 0.05 -0.08 -0.04 1.64 1.55 3mx3A1 LEU 145 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.81 3mx3A1 LEU 145 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.77 3mx3A1 VAL 146 H -0.01 0.30 -0.21 -0.55 8.24 7.77 3mx3A1 VAL 146 HA 0.02 0.14 0.53 -0.75 4.13 4.06 3mx3A1 VAL 146 HB 0.04 0.05 -0.08 -0.04 2.12 2.10 3mx3A1 VAL 146 HG13 0.00 -0.01 -0.30 -0.04 0.97 0.62 3mx3A1 VAL 146 HG23 -0.01 -0.06 -0.54 -0.04 0.95 0.31 3mx3A1 ARG 147 H 0.06 0.13 0.05 -0.55 8.46 8.15 3mx3A1 ARG 147 HA 0.08 0.24 0.73 -0.75 4.34 4.63 3mx3A1 ARG 147 HB2 0.06 -0.09 0.17 -0.04 1.90 1.99 3mx3A1 ARG 147 HB3 0.08 0.00 0.10 -0.04 1.80 1.95 3mx3A1 ARG 147 HG2 0.04 0.12 0.05 -0.04 1.67 1.84 3mx3A1 ARG 147 HG3 0.02 -0.06 0.02 -0.04 1.67 1.61 3mx3A1 ARG 147 HD2 0.01 -0.06 0.15 -0.04 3.22 3.28 3mx3A1 ARG 147 HD3 0.04 0.12 0.11 -0.04 3.22 3.45 3mx3A1 PRO 148 HA -0.00 -0.02 0.18 -0.51 4.44 4.08 3mx3A1 PRO 148 HB2 -0.10 0.05 -0.20 -0.04 2.28 1.98 3mx3A1 PRO 148 HB3 -0.08 0.08 -0.13 -0.04 2.02 1.85 3mx3A1 PRO 148 HG2 -0.00 0.04 0.02 -0.04 2.03 2.05 3mx3A1 PRO 148 HG3 -0.11 0.05 -0.00 -0.04 2.03 1.93 3mx3A1 PRO 148 HD2 0.09 0.09 0.14 -0.04 3.68 3.96 3mx3A1 PRO 148 HD3 0.01 0.31 0.10 -0.04 3.65 4.04 3mx3A1 LYS 149 H -0.18 0.05 0.12 -0.55 8.42 7.85 3mx3A1 LYS 149 HA -0.66 0.07 0.51 -0.75 4.32 3.49 3mx3A1 LYS 149 HB2 -0.26 0.08 0.04 -0.04 1.87 1.69 3mx3A1 LYS 149 HB3 -0.46 0.02 0.08 -0.04 1.79 1.39 3mx3A1 LYS 149 HG2 -0.10 -0.06 0.00 -0.04 1.46 1.27 3mx3A1 LYS 149 HG3 -0.06 -0.08 -0.31 -0.04 1.46 0.97 3mx3A1 LYS 149 HD2 -0.04 0.11 -0.12 -0.04 1.69 1.60 3mx3A1 LYS 149 HD3 -0.06 0.02 -0.04 -0.04 1.68 1.56 3mx3A1 LYS 149 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 3mx3A1 LYS 149 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 3mx3A1 TYR 150 H 0.18 0.15 0.06 -0.55 8.29 8.13 3mx3A1 TYR 150 HA 0.02 0.05 0.25 -0.75 4.56 4.13 3mx3A1 TYR 150 HB2 -0.00 -0.04 0.02 -0.04 3.06 3.00 3mx3A1 TYR 150 HB3 0.04 0.15 -0.24 -0.04 2.98 2.90 3mx3A1 TYR 150 HD2 0.04 0.00 -0.30 -0.04 7.15 6.85 3mx3A1 TYR 150 HE2 -0.35 0.08 -0.08 -0.04 6.85 6.45 3mx3A1 ASN 151 H 0.09 0.28 -0.01 -0.55 8.53 8.34 3mx3A1 ASN 151 HA 0.07 0.01 0.68 -0.75 4.76 4.77 3mx3A1 ASN 151 HB2 0.17 0.21 0.11 -0.04 2.88 3.34 3mx3A1 ASN 151 HB3 0.12 0.04 0.04 -0.04 2.79 2.95 3mx3A1 ASN 151 HD21 0.23 -0.04 0.01 -0.04 7.03 7.19 3mx3A1 ASN 151 HD22 0.15 0.03 0.06 -0.04 7.74 7.94 3mx3A1 THR 152 H -0.03 0.04 0.14 -0.55 8.28 7.88 3mx3A1 THR 152 HA -0.04 0.19 0.58 -0.75 4.39 4.37 3mx3A1 THR 152 HB -0.24 0.06 0.15 -0.04 4.32 4.25 3mx3A1 THR 152 HG23 -0.10 0.03 0.07 -0.04 1.22 1.19 3mx3A1 GLN 153 H -0.10 0.20 0.15 -0.55 8.47 8.18 3mx3A1 GLN 153 HA 0.01 0.18 0.29 -0.75 4.36 4.09 3mx3A1 GLN 153 HB2 0.12 0.05 -0.06 -0.04 2.15 2.21 3mx3A1 GLN 153 HB3 0.14 -0.06 0.08 -0.04 2.02 2.13 3mx3A1 GLN 153 HG2 0.26 -0.06 -0.11 -0.04 2.40 2.45 3mx3A1 GLN 153 HG3 0.11 0.14 0.01 -0.04 2.39 2.60 3mx3A1 GLN 153 HE21 0.08 0.12 0.03 -0.04 6.97 7.16 3mx3A1 GLN 153 HE22 0.06 0.11 0.05 -0.04 7.69 7.86 3mx3A1 LYS 154 H -0.78 -0.01 -0.20 -0.55 8.42 6.88 3mx3A1 LYS 154 HA -0.81 0.18 0.40 -0.75 4.32 3.33 3mx3A1 LYS 154 HB2 -2.38 0.06 0.06 -0.04 1.87 -0.43 3mx3A1 LYS 154 HB3 -0.82 -0.14 0.06 -0.04 1.79 0.86 3mx3A1 LYS 154 HG2 -0.37 -0.01 -0.28 -0.04 1.46 0.76 3mx3A1 LYS 154 HG3 -0.35 0.06 -0.02 -0.04 1.46 1.10 3mx3A1 LYS 154 HD2 -0.11 0.04 -0.00 -0.04 1.69 1.58 3mx3A1 LYS 154 HD3 -0.37 -0.02 -0.01 -0.04 1.68 1.24 3mx3A1 LYS 154 HE2 -0.14 -0.00 -0.05 -0.04 2.99 2.76 3mx3A1 LYS 154 HE3 -0.08 0.01 -0.08 -0.04 2.99 2.80 3mx3A1 GLU 155 H -0.34 -0.06 -0.24 -0.55 8.60 7.42 3mx3A1 GLU 155 HA -0.42 0.01 0.39 -0.75 4.29 3.52 3mx3A1 GLU 155 HB2 -0.12 0.08 0.13 -0.04 2.09 2.14 3mx3A1 GLU 155 HB3 -0.16 -0.05 -0.05 -0.04 1.99 1.68 3mx3A1 GLU 155 HG2 -0.26 0.02 0.03 -0.04 2.34 2.09 3mx3A1 GLU 155 HG3 -0.23 -0.01 0.04 -0.04 2.34 2.10 3mx3A1 VAL 156 H -0.08 0.57 -0.25 -0.55 8.24 7.92 3mx3A1 VAL 156 HA 0.02 -0.13 0.23 -0.75 4.13 3.50 3mx3A1 VAL 156 HB 0.04 0.19 0.10 -0.04 2.12 2.40 3mx3A1 VAL 156 HG13 0.16 0.03 -0.00 -0.04 0.97 1.12 3mx3A1 VAL 156 HG23 0.15 -0.01 -0.10 -0.04 0.95 0.94 3mx3A1 ASN 158 HA -0.10 0.00 0.35 -0.75 4.76 4.25 3mx3A1 ASN 158 HB2 -0.26 0.00 0.11 -0.04 2.88 2.70 3mx3A1 ASN 158 HB3 -0.48 -0.02 -0.00 -0.04 2.79 2.25 3mx3A1 ASN 158 HD21 -0.11 0.06 -0.05 -0.04 7.03 6.89 3mx3A1 ASN 158 HD22 -0.15 0.00 -0.08 -0.04 7.74 7.47 3mx3A1 PHE 159 H -0.36 0.79 -0.59 -0.55 8.34 7.62 3mx3A1 PHE 159 HA -0.18 -0.05 0.45 -0.75 4.62 4.09 3mx3A1 PHE 159 HB2 -1.00 0.20 0.09 -0.04 3.15 2.40 3mx3A1 PHE 159 HB3 -1.05 -0.08 -0.04 -0.04 3.06 1.84 3mx3A1 PHE 159 HD2 -0.21 0.01 -0.09 -0.04 7.28 6.95 3mx3A1 PHE 159 HE2 -0.03 -0.06 -0.04 -0.04 7.38 7.21 3mx3A1 PHE 159 HZ -0.03 -0.04 -0.01 -0.04 7.32 7.20 3mx3A1 ILE 160 H -0.10 0.74 0.30 -0.55 8.25 8.63 3mx3A1 ILE 160 HA 0.16 -0.00 0.51 -0.75 4.18 4.09 3mx3A1 ILE 160 HB 0.06 0.08 0.02 -0.04 1.89 2.01 3mx3A1 ILE 160 HG12 0.30 -0.04 0.10 -0.04 1.49 1.82 3mx3A1 ILE 160 HG13 0.14 -0.01 0.07 -0.04 1.21 1.37 3mx3A1 ILE 160 HG23 0.04 -0.01 -0.17 -0.04 0.93 0.75 3mx3A1 ILE 160 HD13 0.26 0.02 -0.07 -0.04 0.88 1.05 3mx3A1 LEU 161 H -0.01 0.21 -0.21 -0.55 8.37 7.81 3mx3A1 LEU 161 HA 0.00 0.05 0.34 -0.75 4.35 3.99 3mx3A1 LEU 161 HB2 -0.02 0.10 0.12 -0.04 1.64 1.80 3mx3A1 LEU 161 HB3 -0.01 -0.04 0.00 -0.04 1.64 1.55 3mx3A1 LEU 161 HG -0.03 0.02 -0.06 -0.04 1.64 1.54 3mx3A1 LEU 161 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 3mx3A1 LEU 161 HD23 -0.06 -0.00 -0.06 -0.04 0.89 0.73 3mx3A1 SER 162 H 0.02 0.60 -0.11 -0.55 8.46 8.43 3mx3A1 SER 162 HA 0.04 -0.00 0.49 -0.75 4.49 4.26 3mx3A1 SER 162 HB2 0.12 0.08 0.10 -0.04 3.95 4.22 3mx3A1 SER 162 HB3 0.08 -0.09 0.05 -0.04 3.93 3.93 3mx3A1 ASP 163 H 0.13 0.58 -0.24 -0.55 8.40 8.31 3mx3A1 ASP 163 HA 0.20 -0.04 0.48 -0.75 4.63 4.51 3mx3A1 ASP 163 HB2 0.24 0.19 0.25 -0.04 2.71 3.35 3mx3A1 ASP 163 HB3 0.27 0.02 0.08 -0.04 2.70 3.03 3mx3A1 LEU 164 H 0.12 0.54 -0.17 -0.55 8.37 8.32 3mx3A1 LEU 164 HA 0.23 0.02 0.50 -0.75 4.35 4.34 3mx3A1 LEU 164 HB2 0.09 0.11 0.12 -0.04 1.64 1.92 3mx3A1 LEU 164 HB3 0.18 -0.05 -0.01 -0.04 1.64 1.72 3mx3A1 LEU 164 HG 0.17 0.09 -0.00 -0.04 1.64 1.86 3mx3A1 LEU 164 HD13 -0.01 -0.00 -0.17 -0.04 0.93 0.71 3mx3A1 LEU 164 HD23 0.33 -0.01 -0.02 -0.04 0.89 1.15 3mx3A1 GLU 165 H 0.08 0.53 -0.12 -0.55 8.60 8.54 3mx3A1 GLU 165 HA 0.10 0.02 0.48 -0.75 4.29 4.15 3mx3A1 GLU 165 HB2 0.05 0.12 0.14 -0.04 2.09 2.36 3mx3A1 GLU 165 HB3 0.05 -0.07 -0.02 -0.04 1.99 1.91 3mx3A1 GLU 165 HG2 0.01 -0.06 0.02 -0.04 2.34 2.28 3mx3A1 GLU 165 HG3 0.03 0.25 0.09 -0.04 2.34 2.67 3mx3A1 THR 166 H 0.04 0.55 -0.20 -0.55 8.28 8.13 3mx3A1 THR 166 HA -0.05 -0.00 0.53 -0.75 4.39 4.12 3mx3A1 THR 166 HB -0.18 0.15 0.15 -0.04 4.32 4.39 3mx3A1 THR 166 HG23 -0.41 -0.03 -0.08 -0.04 1.22 0.66 3mx3A1 ALA 167 H 0.05 0.59 -0.15 -0.55 8.40 8.35 3mx3A1 ALA 167 HA -0.18 -0.04 0.43 -0.75 4.34 3.79 3mx3A1 ALA 167 HB3 0.24 0.03 0.08 -0.04 1.41 1.72 3mx3A1 TYR 168 H 0.27 0.64 -0.18 -0.55 8.29 8.47 3mx3A1 TYR 168 HA 0.30 -0.02 0.40 -0.75 4.56 4.49 3mx3A1 TYR 168 HB2 0.17 0.06 0.10 -0.04 3.06 3.34 3mx3A1 TYR 168 HB3 0.10 0.09 0.12 -0.04 2.98 3.24 3mx3A1 TYR 168 HD2 0.12 0.02 -0.04 -0.04 7.15 7.21 3mx3A1 TYR 168 HE2 0.07 0.07 0.03 -0.04 6.85 6.97 3mx3A1 GLU 169 H 0.12 0.52 -0.22 -0.55 8.60 8.48 3mx3A1 GLU 169 HA 0.05 0.02 0.41 -0.75 4.29 4.01 3mx3A1 GLU 169 HB2 0.08 0.03 0.09 -0.04 2.09 2.25 3mx3A1 GLU 169 HB3 0.00 0.08 0.14 -0.04 1.99 2.17 3mx3A1 GLU 169 HG2 0.01 -0.04 -0.04 -0.04 2.34 2.23 3mx3A1 GLU 169 HG3 -0.01 -0.02 -0.19 -0.04 2.34 2.08 3mx3A1 LEU 170 H -0.09 0.72 -0.08 -0.55 8.37 8.37 3mx3A1 LEU 170 HA -0.10 -0.02 0.45 -0.75 4.35 3.92 3mx3A1 LEU 170 HB2 -0.33 0.11 0.18 -0.04 1.64 1.56 3mx3A1 LEU 170 HB3 -0.30 0.12 0.01 -0.04 1.64 1.42 3mx3A1 LEU 170 HG -0.18 0.03 -0.01 -0.04 1.64 1.45 3mx3A1 LEU 170 HD13 -0.33 -0.03 -0.36 -0.04 0.93 0.17 3mx3A1 LEU 170 HD23 -0.11 -0.04 -0.02 -0.04 0.89 0.68 3mx3A1 PHE 171 H -0.21 0.66 -0.02 -0.55 8.34 8.23 3mx3A1 PHE 171 HA -0.07 -0.06 0.35 -0.75 4.62 4.08 3mx3A1 PHE 171 HB2 -0.09 0.16 0.09 -0.04 3.15 3.27 3mx3A1 PHE 171 HB3 -0.01 -0.07 -0.06 -0.04 3.06 2.88 3mx3A1 PHE 171 HD2 0.02 -0.01 -0.11 -0.04 7.28 7.15 3mx3A1 PHE 171 HE2 -0.25 0.01 -0.09 -0.04 7.38 7.01 3mx3A1 PHE 171 HZ -0.83 -0.02 -0.20 -0.04 7.32 6.23 3mx3A1 SER 172 H -0.05 0.55 -0.31 -0.55 8.46 8.11 3mx3A1 SER 172 HA -0.06 -0.05 0.33 -0.75 4.49 3.95 3mx3A1 SER 172 HB2 -0.06 0.12 0.15 -0.04 3.95 4.12 3mx3A1 SER 172 HB3 -0.04 -0.09 0.05 -0.04 3.93 3.81 3mx3A1 THR 173 H -0.01 0.43 -0.50 -0.55 8.28 7.65 3mx3A1 THR 173 HA 0.00 0.13 0.90 -0.75 4.39 4.67 3mx3A1 THR 173 HB -0.01 -0.12 0.21 -0.04 4.32 4.36 3mx3A1 THR 173 HG23 -0.00 -0.00 -0.08 -0.04 1.22 1.09 3mx3A1 ALA 174 H 0.03 0.59 -0.25 -0.55 8.40 8.22 3mx3A1 ALA 174 HA 0.01 0.08 0.92 -0.75 4.34 4.59 3mx3A1 ALA 174 HB3 0.02 -0.02 -0.06 -0.04 1.41 1.31 3mx3A1 LYS 175 H 0.04 0.08 0.19 -0.55 8.42 8.18 3mx3A1 LYS 175 HA 0.05 0.17 0.87 -0.75 4.32 4.66 3mx3A1 LYS 175 HB2 0.05 -0.04 0.05 -0.04 1.87 1.90 3mx3A1 LYS 175 HB3 0.04 -0.02 0.13 -0.04 1.79 1.90 3mx3A1 LYS 175 HG2 0.03 -0.01 -0.19 -0.04 1.46 1.25 3mx3A1 LYS 175 HG3 0.03 -0.04 -0.02 -0.04 1.46 1.39 3mx3A1 LYS 175 HD2 0.02 -0.04 0.04 -0.04 1.69 1.67 3mx3A1 LYS 175 HD3 0.03 0.16 -0.05 -0.04 1.68 1.77 3mx3A1 LYS 175 HE2 0.02 0.03 -0.07 -0.04 2.99 2.92 3mx3A1 LYS 175 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.90 3mx3A1 ASP 176 H 0.05 0.06 0.20 -0.55 8.40 8.16 3mx3A1 ASP 176 HA 0.09 0.16 0.45 -0.75 4.63 4.58 3mx3A1 ASP 176 HB2 0.01 -0.07 0.16 -0.04 2.71 2.77 3mx3A1 ASP 176 HB3 -0.05 0.16 0.09 -0.04 2.70 2.86 3mx3A1 PHE 177 H -0.26 0.45 0.40 -0.55 8.34 8.38 3mx3A1 PHE 177 HA -0.02 0.13 0.97 -0.75 4.62 4.94 3mx3A1 PHE 177 HB2 -0.51 -0.07 0.13 -0.04 3.15 2.65 3mx3A1 PHE 177 HB3 -0.35 0.08 -0.04 -0.04 3.06 2.71 3mx3A1 PHE 177 HD2 -0.19 0.15 -0.14 -0.04 7.28 7.06 3mx3A1 PHE 177 HE2 -0.18 0.02 -0.21 -0.04 7.38 6.97 3mx3A1 PHE 177 HZ -0.87 0.03 -0.11 -0.04 7.32 6.32 3mx3A1 ASP 178 H 0.34 0.09 0.18 -0.55 8.40 8.46 3mx3A1 ASP 178 HA 0.02 0.21 0.83 -0.75 4.63 4.93 3mx3A1 ASP 178 HB2 0.20 -0.07 0.07 -0.04 2.71 2.87 3mx3A1 ASP 178 HB3 0.10 0.02 0.01 -0.04 2.70 2.78 3mx3A1 GLY 179 H 0.05 0.18 0.10 -0.55 8.43 8.22 3mx3A1 GLY 179 HA2 0.08 0.03 0.26 -0.51 4.01 3.87 3mx3A1 GLY 179 HA3 0.19 0.21 0.78 -0.51 4.01 4.67 3mx3A1 ASP 180 H -0.02 0.09 -0.15 -0.55 8.40 7.78 3mx3A1 ASP 180 HA 0.12 0.31 0.73 -0.75 4.63 5.03 3mx3A1 ASP 180 HB2 0.11 0.13 -0.14 -0.04 2.71 2.77 3mx3A1 ASP 180 HB3 -0.20 0.02 0.02 -0.04 2.70 2.50 3mx3A1 PRO 181 HA -0.02 0.11 0.54 -0.51 4.44 4.55 3mx3A1 PRO 181 HB2 -0.03 0.16 0.05 -0.04 2.28 2.42 3mx3A1 PRO 181 HB3 -0.01 -0.03 0.05 -0.04 2.02 2.00 3mx3A1 PRO 181 HG2 0.01 0.12 -0.08 -0.04 2.03 2.04 3mx3A1 PRO 181 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 3mx3A1 PRO 181 HD2 0.07 0.09 0.22 -0.04 3.68 4.02 3mx3A1 PRO 181 HD3 0.05 0.25 0.03 -0.04 3.65 3.93 3mx3A1 ILE 182 H 0.03 -0.13 -0.33 -0.55 8.25 7.28 3mx3A1 ILE 182 HA -0.06 0.38 0.78 -0.75 4.18 4.53 3mx3A1 ILE 182 HB 0.03 -0.18 0.08 -0.04 1.89 1.78 3mx3A1 ILE 182 HG12 0.03 -0.17 -0.12 -0.04 1.49 1.19 3mx3A1 ILE 182 HG13 0.02 0.07 -0.08 -0.04 1.21 1.17 3mx3A1 ILE 182 HG23 -0.09 0.12 -0.04 -0.04 0.93 0.88 3mx3A1 ILE 182 HD13 -0.05 0.09 -0.15 -0.04 0.88 0.73 3mx3A1 LEU 183 H -0.02 -0.11 0.01 -0.55 8.37 7.71 3mx3A1 LEU 183 HA -0.21 0.41 0.86 -0.75 4.35 4.65 3mx3A1 LEU 183 HB2 -0.61 -0.12 0.03 -0.04 1.64 0.90 3mx3A1 LEU 183 HB3 -0.57 -0.07 0.14 -0.04 1.64 1.09 3mx3A1 LEU 183 HG -0.51 -0.05 -0.22 -0.04 1.64 0.82 3mx3A1 LEU 183 HD13 -1.51 -0.02 -0.12 -0.04 0.93 -0.76 3mx3A1 LEU 183 HD23 -0.32 0.08 -0.07 -0.04 0.89 0.54 3mx3A1 GLY 184 H -0.07 0.21 -0.16 -0.55 8.43 7.87 3mx3A1 GLY 184 HA2 -0.09 0.15 0.36 -0.51 4.01 3.93 3mx3A1 GLY 184 HA3 -0.10 0.06 0.30 -0.51 4.01 3.76 3mx3A1 GLY 185 H -0.12 0.00 -0.35 -0.55 8.43 7.42 3mx3A1 GLY 185 HA2 -1.36 -0.03 0.22 -0.51 4.01 2.33 3mx3A1 GLY 185 HA3 -0.76 0.41 0.58 -0.51 4.01 3.73 3mx3A1 SER 186 H -0.10 0.37 -0.18 -0.55 8.46 8.01 3mx3A1 SER 186 HA -0.05 0.06 0.53 -0.75 4.49 4.28 3mx3A1 SER 186 HB2 -0.09 0.13 0.04 -0.04 3.95 3.99 3mx3A1 SER 186 HB3 -0.13 0.24 0.19 -0.04 3.93 4.19 3mx3A1 ILE 187 H 0.04 0.20 0.18 -0.55 8.25 8.11 3mx3A1 ILE 187 HA 0.10 0.10 0.27 -0.75 4.18 3.90 3mx3A1 ILE 187 HB 0.04 -0.06 0.08 -0.04 1.89 1.92 3mx3A1 ILE 187 HG12 0.13 -0.08 -0.29 -0.04 1.49 1.20 3mx3A1 ILE 187 HG13 0.10 0.19 -0.47 -0.04 1.21 0.99 3mx3A1 ILE 187 HG23 0.06 0.04 -0.19 -0.04 0.93 0.80 3mx3A1 ILE 187 HD13 0.30 0.04 -0.16 -0.04 0.88 1.01 3mx3A1 SER 188 H -0.02 0.07 -0.09 -0.55 8.46 7.88 3mx3A1 SER 188 HA -0.02 0.00 0.38 -0.75 4.49 4.10 3mx3A1 SER 188 HB2 -0.02 0.00 0.09 -0.04 3.95 3.98 3mx3A1 SER 188 HB3 -0.05 0.00 0.03 -0.04 3.93 3.87 3mx3A1 LYS 189 H -0.11 0.07 -0.37 -0.55 8.42 7.45 3mx3A1 LYS 189 HA -0.18 0.12 0.34 -0.75 4.32 3.85 3mx3A1 LYS 189 HB2 -0.33 0.07 0.13 -0.04 1.87 1.70 3mx3A1 LYS 189 HB3 -0.40 0.10 0.05 -0.04 1.79 1.50 3mx3A1 LYS 189 HG2 -0.13 -0.19 -0.01 -0.04 1.46 1.09 3mx3A1 LYS 189 HG3 -0.17 0.08 0.05 -0.04 1.46 1.38 3mx3A1 LYS 189 HD2 -0.19 0.16 0.02 -0.04 1.69 1.65 3mx3A1 LYS 189 HD3 -0.14 -0.05 -0.04 -0.04 1.68 1.42 3mx3A1 LYS 189 HE2 -0.10 -0.12 -0.05 -0.04 2.99 2.69 3mx3A1 LYS 189 HE3 -0.11 0.11 -0.02 -0.04 2.99 2.93 3mx3A1 TRP 190 H -0.14 0.40 -0.16 -0.55 7.97 7.53 3mx3A1 TRP 190 HA -0.41 0.06 0.49 -0.75 4.62 4.00 3mx3A1 TRP 190 HB2 -0.79 0.03 0.06 -0.04 3.23 2.49 3mx3A1 TRP 190 HB3 -2.32 0.01 -0.03 -0.04 3.23 0.84 3mx3A1 TRP 190 HD1 -0.17 0.03 -0.28 -0.04 7.22 6.76 3mx3A1 TRP 190 HE1 -0.13 -0.20 -0.09 -0.04 10.20 9.74 3mx3A1 TRP 190 HE3 -0.59 -0.02 0.02 -0.04 7.59 6.95 3mx3A1 TRP 190 HZ2 -0.06 -0.08 -0.04 -0.04 7.44 7.21 3mx3A1 TRP 190 HZ3 -1.74 0.06 -0.06 -0.04 7.13 5.34 3mx3A1 TRP 190 HH2 -0.28 0.07 -0.05 -0.04 7.19 6.89 3mx3A1 LYS 191 H -0.10 0.60 -0.12 -0.55 8.42 8.25 3mx3A1 LYS 191 HA 0.09 0.03 0.52 -0.75 4.32 4.21 3mx3A1 LYS 191 HB2 -0.01 0.11 0.16 -0.04 1.87 2.09 3mx3A1 LYS 191 HB3 0.07 -0.03 0.01 -0.04 1.79 1.80 3mx3A1 LYS 191 HG2 -0.40 0.02 0.01 -0.04 1.46 1.06 3mx3A1 LYS 191 HG3 -0.07 0.05 -0.04 -0.04 1.46 1.36 3mx3A1 LYS 191 HD2 -0.09 0.02 -0.18 -0.04 1.69 1.41 3mx3A1 LYS 191 HD3 -0.04 -0.10 -0.13 -0.04 1.68 1.37 3mx3A1 LYS 191 HE2 0.01 0.00 -0.04 -0.04 2.99 2.93 3mx3A1 LYS 191 HE3 -0.35 0.03 -0.01 -0.04 2.99 2.62 3mx3A1 LYS 192 H -0.02 0.37 -0.22 -0.55 8.42 7.99 3mx3A1 LYS 192 HA 0.10 0.27 0.63 -0.75 4.32 4.57 3mx3A1 LYS 192 HB2 -0.07 0.10 0.13 -0.04 1.87 1.99 3mx3A1 LYS 192 HB3 0.00 -0.05 -0.08 -0.04 1.79 1.63 3mx3A1 LYS 192 HG2 0.03 0.12 -0.16 -0.04 1.46 1.41 3mx3A1 LYS 192 HG3 0.03 -0.07 -0.01 -0.04 1.46 1.36 3mx3A1 LYS 192 HD2 -0.05 -0.08 -0.18 -0.04 1.69 1.34 3mx3A1 LYS 192 HD3 -0.04 -0.02 -0.15 -0.04 1.68 1.43 3mx3A1 LYS 192 HE2 0.00 0.28 -0.12 -0.04 2.99 3.11 3mx3A1 LYS 192 HE3 -0.00 -0.09 -0.08 -0.04 2.99 2.78 3mx3A1 ALA 193 H -0.14 0.52 -0.05 -0.55 8.40 8.19 3mx3A1 ALA 193 HA 0.03 0.04 0.47 -0.75 4.34 4.13 3mx3A1 ALA 193 HB3 -0.39 0.02 0.08 -0.04 1.41 1.08 3mx3A1 THR 194 H 0.25 0.52 -0.24 -0.55 8.28 8.26 3mx3A1 THR 194 HA 0.72 0.04 0.43 -0.75 4.39 4.82 3mx3A1 THR 194 HB 0.55 0.07 0.16 -0.04 4.32 5.06 3mx3A1 THR 194 HG23 0.47 -0.04 -0.07 -0.04 1.22 1.55 3mx3A1 THR 195 H 0.28 0.57 -0.04 -0.55 8.28 8.55 3mx3A1 THR 195 HA 0.03 -0.03 0.40 -0.75 4.39 4.04 3mx3A1 THR 195 HB 0.10 0.29 0.16 -0.04 4.32 4.83 3mx3A1 THR 195 HG23 -0.04 -0.03 -0.33 -0.04 1.22 0.77 3mx3A1 ALA 196 H 0.16 0.67 -0.23 -0.55 8.40 8.44 3mx3A1 ALA 196 HA 0.08 -0.04 0.37 -0.75 4.34 4.00 3mx3A1 ALA 196 HB3 0.16 0.03 0.06 -0.04 1.41 1.62 3mx3A1 PHE 197 H 0.43 0.62 -0.12 -0.55 8.34 8.72 3mx3A1 PHE 197 HA 0.11 0.05 0.43 -0.75 4.62 4.45 3mx3A1 PHE 197 HB2 0.40 0.04 0.11 -0.04 3.15 3.66 3mx3A1 PHE 197 HB3 0.23 0.03 0.11 -0.04 3.06 3.38 3mx3A1 PHE 197 HD2 -0.00 -0.02 -0.04 -0.04 7.28 7.18 3mx3A1 PHE 197 HE2 -0.23 0.02 -0.18 -0.04 7.38 6.95 3mx3A1 PHE 197 HZ -0.56 0.11 -0.03 -0.04 7.32 6.79 3mx3A1 GLN 198 H 0.16 0.64 -0.12 -0.55 8.47 8.60 3mx3A1 GLN 198 HA -0.15 -0.02 0.34 -0.75 4.36 3.77 3mx3A1 GLN 198 HB2 -0.02 0.12 0.13 -0.04 2.15 2.34 3mx3A1 GLN 198 HB3 -0.06 -0.08 -0.07 -0.04 2.02 1.77 3mx3A1 GLN 198 HG2 0.03 -0.07 -0.04 -0.04 2.40 2.29 3mx3A1 GLN 198 HG3 0.14 0.18 -0.00 -0.04 2.39 2.67 3mx3A1 GLN 198 HE21 -0.04 -0.04 -0.13 -0.04 6.97 6.72 3mx3A1 GLN 198 HE22 0.02 0.00 -0.16 -0.04 7.69 7.52 3mx3A1 LEU 199 H -0.05 0.58 -0.20 -0.55 8.37 8.16 3mx3A1 LEU 199 HA -0.09 -0.04 0.44 -0.75 4.35 3.91 3mx3A1 LEU 199 HB2 -0.06 0.12 0.08 -0.04 1.64 1.73 3mx3A1 LEU 199 HB3 -0.17 -0.06 -0.03 -0.04 1.64 1.34 3mx3A1 LEU 199 HG -0.23 0.11 -0.03 -0.04 1.64 1.44 3mx3A1 LEU 199 HD13 -0.21 -0.03 -0.14 -0.04 0.93 0.52 3mx3A1 LEU 199 HD23 -1.19 -0.04 -0.05 -0.04 0.89 -0.42 3mx3A1 LYS 200 H -0.01 0.48 -0.16 -0.55 8.42 8.18 3mx3A1 LYS 200 HA 0.04 -0.00 0.46 -0.75 4.32 4.07 3mx3A1 LYS 200 HB2 0.13 -0.06 0.08 -0.04 1.87 1.98 3mx3A1 LYS 200 HB3 -0.03 0.06 0.14 -0.04 1.79 1.92 3mx3A1 LYS 200 HG2 0.23 0.04 -0.15 -0.04 1.46 1.55 3mx3A1 LYS 200 HG3 0.17 -0.01 0.01 -0.04 1.46 1.60 3mx3A1 LYS 200 HD2 0.19 -0.06 -0.03 -0.04 1.69 1.76 3mx3A1 LYS 200 HD3 0.26 -0.06 -0.01 -0.04 1.68 1.82 3mx3A1 LYS 200 HE2 0.55 -0.00 -0.02 -0.04 2.99 3.47 3mx3A1 LYS 200 HE3 0.51 0.01 -0.02 -0.04 2.99 3.45 3mx3A1 VAL 201 H -0.45 0.60 -0.09 -0.55 8.24 7.75 3mx3A1 VAL 201 HA -0.45 0.08 0.35 -0.75 4.13 3.36 3mx3A1 VAL 201 HB -0.47 0.03 0.07 -0.04 2.12 1.71 3mx3A1 VAL 201 HG13 -0.17 -0.03 -0.20 -0.04 0.97 0.53 3mx3A1 VAL 201 HG23 -2.00 0.01 -0.06 -0.04 0.95 -1.14 3mx3A1 LEU 202 H -0.02 0.49 -0.23 -0.55 8.37 8.07 3mx3A1 LEU 202 HA 0.10 -0.02 0.19 -0.75 4.35 3.87 3mx3A1 LEU 202 HB2 0.32 0.10 0.10 -0.04 1.64 2.12 3mx3A1 LEU 202 HB3 0.33 -0.10 0.05 -0.04 1.64 1.87 3mx3A1 LEU 202 HG 0.01 0.05 -0.03 -0.04 1.64 1.62 3mx3A1 LEU 202 HD13 0.02 -0.04 -0.23 -0.04 0.93 0.65 3mx3A1 LEU 202 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 3mx3A1 HIS 204 HA 0.08 -0.11 0.31 -0.75 4.63 4.16 3mx3A1 HIS 204 HB2 0.18 0.12 0.10 -0.04 3.26 3.62 3mx3A1 HIS 204 HB3 0.15 -0.04 0.00 -0.04 3.20 3.27 3mx3A1 HIS 204 HD2 0.16 0.01 -0.11 -0.04 6.97 6.99 3mx3A1 HIS 204 HE1 0.22 -0.04 -0.20 -0.04 7.75 7.68 3mx3A1 LEU 205 H 0.18 0.46 -1.75 -0.55 8.37 6.71 3mx3A1 LEU 205 HA 0.06 0.14 0.82 -0.75 4.35 4.63 3mx3A1 LEU 205 HB2 0.10 0.13 0.08 -0.04 1.64 1.90 3mx3A1 LEU 205 HB3 0.06 -0.20 0.14 -0.04 1.64 1.60 3mx3A1 LEU 205 HG 0.15 0.36 -0.15 -0.04 1.64 1.96 3mx3A1 LEU 205 HD13 0.09 -0.06 -0.12 -0.04 0.93 0.80 3mx3A1 LEU 205 HD23 0.19 -0.01 -0.06 -0.04 0.89 0.97 3mx3A1 SER 206 H 0.14 0.26 -0.22 -0.55 8.46 8.09 3mx3A1 SER 206 HA 0.46 -0.01 0.36 -0.75 4.49 4.55 3mx3A1 SER 206 HB2 0.09 -0.07 -0.01 -0.04 3.95 3.92 3mx3A1 SER 206 HB3 0.05 0.04 -0.00 -0.04 3.93 3.97 3mx3A1 LYS 207 H -0.00 0.30 -0.15 -0.55 8.42 8.01 3mx3A1 LYS 207 HA -0.04 0.02 0.55 -0.75 4.32 4.09 3mx3A1 LYS 207 HB2 -0.14 0.31 0.07 -0.04 1.87 2.08 3mx3A1 LYS 207 HB3 -0.13 -0.01 0.06 -0.04 1.79 1.68 3mx3A1 LYS 207 HG2 -0.06 -0.10 0.07 -0.04 1.46 1.33 3mx3A1 LYS 207 HG3 -0.05 -0.01 0.12 -0.04 1.46 1.48 3mx3A1 LYS 207 HD2 -0.08 0.14 0.14 -0.04 1.69 1.85 3mx3A1 LYS 207 HD3 -0.10 0.02 0.05 -0.04 1.68 1.60 3mx3A1 LYS 207 HE2 -0.09 -0.13 0.01 -0.04 2.99 2.73 3mx3A1 LYS 207 HE3 -0.08 -0.07 0.06 -0.04 2.99 2.86 3mx3A1 LYS 208 H -0.05 0.49 -0.69 -0.55 8.42 7.61 3mx3A1 LYS 208 HA -0.18 0.11 0.75 -0.75 4.32 4.24 3mx3A1 LYS 208 HB2 -0.11 0.17 0.10 -0.04 1.87 1.98 3mx3A1 LYS 208 HB3 -0.19 -0.21 0.17 -0.04 1.79 1.52 3mx3A1 LYS 208 HG2 -0.38 0.07 -0.21 -0.04 1.46 0.90 3mx3A1 LYS 208 HG3 -0.56 -0.01 -0.01 -0.04 1.46 0.84 3mx3A1 LYS 208 HD2 -2.68 -0.06 -0.16 -0.04 1.69 -1.25 3mx3A1 LYS 208 HD3 -0.91 -0.20 -0.03 -0.04 1.68 0.51 3mx3A1 LYS 208 HE2 -0.43 0.10 -0.35 -0.04 2.99 2.27 3mx3A1 LYS 208 HE3 -0.64 0.07 -0.14 -0.04 2.99 2.24 3mx3A1 GLU 209 H -0.02 0.46 -0.24 -0.55 8.60 8.27 3mx3A1 GLU 209 HA -0.16 -0.05 0.52 -0.75 4.29 3.84 3mx3A1 GLU 209 HB2 -0.10 -0.10 0.09 -0.04 2.09 1.95 3mx3A1 GLU 209 HB3 0.06 0.09 0.17 -0.04 1.99 2.27 3mx3A1 GLU 209 HG2 0.13 0.07 0.08 -0.04 2.34 2.57 3mx3A1 GLU 209 HG3 0.02 0.04 0.06 -0.04 2.34 2.42 3mx3A1 SER 210 H -0.05 0.15 -0.25 -0.55 8.46 7.77 3mx3A1 SER 210 HA -0.04 0.10 0.51 -0.75 4.49 4.30 3mx3A1 SER 210 HB2 -0.03 0.02 -0.02 -0.04 3.95 3.89 3mx3A1 SER 210 HB3 -0.02 -0.05 0.05 -0.04 3.93 3.87 3mx3A1 ASP 211 H -0.03 0.28 -0.24 -0.55 8.40 7.86 3mx3A1 ASP 211 HA 0.05 -0.04 0.35 -0.75 4.63 4.24 3mx3A1 ASP 211 HB2 0.11 0.12 0.16 -0.04 2.71 3.06 3mx3A1 ASP 211 HB3 0.08 0.04 0.12 -0.04 2.70 2.90 3mx3A1 ALA 212 H 0.03 0.08 0.25 -0.55 8.40 8.21 3mx3A1 ALA 212 HA -0.01 0.16 0.44 -0.75 4.34 4.18 3mx3A1 ALA 212 HB3 -0.00 -0.00 0.15 -0.04 1.41 1.51 3mx3A1 ASP 213 H 0.01 0.02 -0.07 -0.55 8.40 7.81 3mx3A1 ASP 213 HA -0.03 0.17 0.40 -0.75 4.63 4.42 3mx3A1 ASP 213 HB2 -0.02 0.01 -0.02 -0.04 2.71 2.64 3mx3A1 ASP 213 HB3 -0.05 0.05 -0.01 -0.04 2.70 2.65 3mx3A1 LEU 214 H 0.02 0.05 -0.24 -0.55 8.37 7.65 3mx3A1 LEU 214 HA -0.01 0.14 0.43 -0.75 4.35 4.15 3mx3A1 LEU 214 HB2 0.11 -0.11 0.06 -0.04 1.64 1.66 3mx3A1 LEU 214 HB3 0.03 0.05 -0.08 -0.04 1.64 1.60 3mx3A1 LEU 214 HG 0.06 0.03 0.03 -0.04 1.64 1.72 3mx3A1 LEU 214 HD13 0.01 0.03 -0.01 -0.04 0.93 0.91 3mx3A1 LEU 214 HD23 0.40 0.03 0.01 -0.04 0.89 1.29 3mx3A1 LYS 215 H -0.04 0.18 -0.27 -0.55 8.42 7.74 3mx3A1 LYS 215 HA -0.09 0.06 0.27 -0.75 4.32 3.81 3mx3A1 LYS 215 HB2 -0.05 0.16 -0.34 -0.04 1.87 1.60 3mx3A1 LYS 215 HB3 -0.06 -0.16 0.11 -0.04 1.79 1.64 3mx3A1 LYS 215 HG2 -0.05 -0.01 0.02 -0.04 1.46 1.37 3mx3A1 LYS 215 HG3 -0.04 0.11 -0.15 -0.04 1.46 1.35 3mx3A1 LYS 215 HD2 -0.03 0.04 -0.08 -0.04 1.69 1.58 3mx3A1 LYS 215 HD3 -0.04 -0.07 -0.04 -0.04 1.68 1.49 3mx3A1 LYS 215 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 3mx3A1 LYS 215 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.88 3mx3A1 VAL 216 H -0.16 0.24 -0.06 -0.55 8.24 7.71 3mx3A1 VAL 216 HA -0.14 0.15 0.22 -0.75 4.13 3.61 3mx3A1 VAL 216 HB -0.35 -0.05 0.09 -0.04 2.12 1.77 3mx3A1 VAL 216 HG13 -0.41 0.02 -0.18 -0.04 0.97 0.36 3mx3A1 VAL 216 HG23 -0.05 0.04 -0.10 -0.04 0.95 0.80 3mx3A1 LYS 217 H -0.55 0.19 0.05 -0.55 8.42 7.55 3mx3A1 LYS 217 HA -1.14 0.09 0.33 -0.75 4.32 2.84 3mx3A1 LYS 217 HB2 -0.37 -0.06 0.10 -0.04 1.87 1.50 3mx3A1 LYS 217 HB3 -0.47 0.08 0.05 -0.04 1.79 1.41 3mx3A1 LYS 217 HG2 -2.07 0.04 0.05 -0.04 1.46 -0.56 3mx3A1 LYS 217 HG3 -0.68 0.01 0.13 -0.04 1.46 0.88 3mx3A1 LYS 217 HD2 -0.22 0.04 -0.03 -0.04 1.69 1.44 3mx3A1 LYS 217 HD3 -0.13 0.06 -0.01 -0.04 1.68 1.56 3mx3A1 LYS 217 HE2 -0.07 -0.01 -0.02 -0.04 2.99 2.85 3mx3A1 LYS 217 HE3 -0.14 0.06 -0.02 -0.04 2.99 2.85 3mx3A1 GLU 218 H -0.20 0.08 -0.34 -0.55 8.60 7.60 3mx3A1 GLU 218 HA -0.05 0.08 0.35 -0.75 4.29 3.91 3mx3A1 GLU 218 HB2 -0.08 0.10 0.02 -0.04 2.09 2.10 3mx3A1 GLU 218 HB3 -0.04 -0.01 -0.00 -0.04 1.99 1.89 3mx3A1 GLU 218 HG2 -0.05 0.02 0.01 -0.04 2.34 2.27 3mx3A1 GLU 218 HG3 -0.07 0.01 -0.00 -0.04 2.34 2.23 3mx3A1 ARG 219 H -0.08 0.64 -0.12 -0.55 8.46 8.36 3mx3A1 ARG 219 HA -0.02 0.00 0.60 -0.75 4.34 4.17 3mx3A1 ARG 219 HB2 -0.04 0.00 0.17 -0.04 1.90 1.99 3mx3A1 ARG 219 HB3 -0.03 0.00 0.04 -0.04 1.80 1.77 3mx3A1 ARG 219 HG2 -0.03 -0.14 0.00 -0.04 1.67 1.47 3mx3A1 ARG 219 HG3 -0.05 0.00 0.12 -0.04 1.67 1.70 3mx3A1 ARG 219 HD2 -0.03 0.00 -0.00 -0.04 3.22 3.15 3mx3A1 ARG 219 HD3 -0.03 -0.10 -0.02 -0.04 3.22 3.04 3mx3A1 PHE 220 H 0.06 0.64 -0.15 -0.55 8.34 8.33 3mx3A1 PHE 220 HA 0.02 0.03 0.41 -0.75 4.62 4.32 3mx3A1 PHE 220 HB2 0.03 0.11 0.08 -0.04 3.15 3.32 3mx3A1 PHE 220 HB3 0.05 0.07 0.13 -0.04 3.06 3.28 3mx3A1 PHE 220 HD2 0.23 0.03 -0.21 -0.04 7.28 7.30 3mx3A1 PHE 220 HE2 0.06 0.07 -0.11 -0.04 7.38 7.36 3mx3A1 PHE 220 HZ -0.04 -0.02 -0.24 -0.04 7.32 6.98 3mx3A1 ALA 221 H 0.19 0.68 -0.01 -0.55 8.40 8.71 3mx3A1 ALA 221 HA 0.19 -0.02 0.43 -0.75 4.34 4.19 3mx3A1 ALA 221 HB3 0.10 0.07 0.13 -0.04 1.41 1.68 3mx3A1 ARG 222 H 0.01 0.41 -0.33 -0.55 8.46 8.00 3mx3A1 ARG 222 HA 0.00 0.02 0.26 -0.75 4.34 3.87 3mx3A1 ARG 222 HB2 -0.01 0.05 0.11 -0.04 1.90 2.01 3mx3A1 ARG 222 HB3 -0.02 0.05 0.17 -0.04 1.80 1.95 3mx3A1 ILE 223 H -0.07 0.57 -0.15 -0.55 8.25 8.06 3mx3A1 ILE 223 HA -0.13 0.00 0.41 -0.75 4.18 3.71 3mx3A1 ILE 223 HB -0.20 0.00 0.11 -0.04 1.89 1.76 3mx3A1 ILE 223 HG12 -0.15 -0.07 -0.01 -0.04 1.49 1.22 3mx3A1 ILE 223 HG13 -0.09 -0.05 0.02 -0.04 1.21 1.04 3mx3A1 ILE 223 HG23 -0.18 0.00 -0.13 -0.04 0.93 0.57 3mx3A1 ILE 223 HD13 -0.08 0.01 -0.09 -0.04 0.88 0.68 3mx3A1 VAL 224 H -0.14 0.61 -0.18 -0.55 8.24 7.99 3mx3A1 VAL 224 HA -0.09 0.01 0.38 -0.75 4.13 3.67 3mx3A1 VAL 224 HB 0.02 0.11 0.12 -0.04 2.12 2.32 3mx3A1 VAL 224 HG13 0.05 -0.03 -0.12 -0.04 0.97 0.83 3mx3A1 VAL 224 HG23 -0.23 0.04 -0.03 -0.04 0.95 0.69 3mx3A1 ALA 225 H -0.01 0.46 -0.26 -0.55 8.40 8.04 3mx3A1 ALA 225 HA 0.03 0.03 0.49 -0.75 4.34 4.13 3mx3A1 ALA 225 HB3 0.02 -0.02 0.08 -0.04 1.41 1.46 3mx3A1 SER 226 H -0.04 0.21 -0.13 -0.55 8.46 7.96 3mx3A1 SER 226 HA 0.01 0.15 0.73 -0.75 4.49 4.63 3mx3A1 SER 226 HB2 0.00 -0.08 0.06 -0.04 3.95 3.89 3mx3A1 SER 226 HB3 -0.01 -0.04 -0.00 -0.04 3.93 3.84 3mx3A1 GLY 227 H -0.08 0.56 0.05 -0.55 8.43 8.42 3mx3A1 GLY 227 HA2 -0.25 0.09 0.62 -0.51 4.01 3.95 3mx3A1 GLY 227 HA3 -0.23 -0.04 0.35 -0.51 4.01 3.58 3mx3A1 SER 228 H 0.07 0.14 0.04 -0.55 8.46 8.17 3mx3A1 SER 228 HA 0.09 0.19 0.80 -0.75 4.49 4.82 3mx3A1 SER 228 HB2 0.22 0.00 -0.14 -0.04 3.95 3.99 3mx3A1 SER 228 HB3 0.10 0.04 -0.04 -0.04 3.93 4.00 3mx3A1 LEU 229 H 0.05 0.21 -0.04 -0.55 8.37 8.05 3mx3A1 LEU 229 HA 0.05 0.13 0.30 -0.75 4.35 4.08 3mx3A1 LEU 229 HB2 0.07 0.00 0.04 -0.04 1.64 1.71 3mx3A1 LEU 229 HB3 0.09 0.00 0.02 -0.04 1.64 1.71 3mx3A1 LEU 229 HG 0.02 0.08 -0.07 -0.04 1.64 1.63 3mx3A1 LEU 229 HD13 0.07 -0.00 -0.02 -0.04 0.93 0.94 3mx3A1 LEU 229 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.70 3mx3A1 GLU 231 HA -0.02 -0.04 0.06 -0.75 4.29 3.54 3mx3A1 GLU 231 HB2 -0.09 -0.04 0.08 -0.04 2.09 2.01 3mx3A1 GLU 231 HB3 -0.09 -0.04 -0.02 -0.04 1.99 1.80 3mx3A1 GLU 231 HG2 0.01 -0.03 -0.10 -0.04 2.34 2.18 3mx3A1 GLU 231 HG3 0.01 0.19 0.08 -0.04 2.34 2.57 3mx3A1 SER 232 H -0.39 0.31 0.18 -0.55 8.46 8.02 3mx3A1 SER 232 HA -1.55 0.12 0.37 -0.75 4.49 2.68 3mx3A1 SER 232 HB2 -0.23 -0.01 0.18 -0.04 3.95 3.86 3mx3A1 SER 232 HB3 -0.27 0.17 -0.19 -0.04 3.93 3.60 3mx3A1 ASN 233 H -0.07 0.24 0.14 -0.55 8.53 8.29 3mx3A1 ASN 233 HA 0.16 -0.05 0.51 -0.75 4.76 4.62 3mx3A1 ASN 233 HB2 0.10 0.02 0.08 -0.04 2.88 3.05 3mx3A1 ASN 233 HB3 0.23 0.12 0.06 -0.04 2.79 3.16 3mx3A1 ASN 233 HD21 0.24 0.61 0.17 -0.04 7.03 8.00 3mx3A1 ASN 233 HD22 0.19 -0.00 -0.07 -0.04 7.74 7.82 3mx3A1 GLU 234 H -0.07 0.02 -0.35 -0.55 8.60 7.65 3mx3A1 GLU 234 HA -0.02 0.16 0.46 -0.75 4.29 4.14 3mx3A1 GLU 234 HB2 -0.08 -0.04 -0.05 -0.04 2.09 1.88 3mx3A1 GLU 234 HB3 -0.06 0.04 0.01 -0.04 1.99 1.94 3mx3A1 GLU 234 HG2 -0.04 -0.07 -0.00 -0.04 2.34 2.19 3mx3A1 GLU 234 HG3 -0.05 -0.01 -0.01 -0.04 2.34 2.22 3mx3A1 ASP 235 H -0.07 0.44 -0.33 -0.55 8.40 7.90 3mx3A1 ASP 235 HA -0.09 0.11 0.55 -0.75 4.63 4.44 3mx3A1 ASP 235 HB2 -0.03 0.07 0.00 -0.04 2.71 2.71 3mx3A1 ASP 235 HB3 -0.05 -0.02 -0.00 -0.04 2.70 2.58 3mx3A1 ASN 236 H 0.01 0.31 -0.36 -0.55 8.53 7.95 3mx3A1 ASN 236 HA 0.04 0.02 0.36 -0.75 4.76 4.41 3mx3A1 ASN 236 HB2 0.07 0.11 0.07 -0.04 2.88 3.09 3mx3A1 ASN 236 HB3 0.06 0.03 -0.12 -0.04 2.79 2.72 3mx3A1 ASN 236 HD21 0.07 -0.15 0.07 -0.04 7.03 6.98 3mx3A1 ASN 236 HD22 0.12 0.13 -0.01 -0.04 7.74 7.94 3mx3A1 LEU 237 H -0.02 0.37 0.30 -0.55 8.37 8.48 3mx3A1 LEU 237 HA -0.16 0.13 0.73 -0.75 4.35 4.29 3mx3A1 LEU 237 HB2 -0.18 0.02 0.18 -0.04 1.64 1.62 3mx3A1 LEU 237 HB3 -0.01 -0.14 0.29 -0.04 1.64 1.75 3mx3A1 LEU 237 HG -0.32 -0.03 0.01 -0.04 1.64 1.26 3mx3A1 LEU 237 HD13 -0.29 -0.01 -0.02 -0.04 0.93 0.57 3mx3A1 LEU 237 HD23 -0.03 0.02 -0.16 -0.04 0.89 0.68 3mx3A1 GLN 238 H -0.06 0.43 -0.02 -0.55 8.47 8.28 3mx3A1 GLN 238 HA 0.01 0.21 0.78 -0.75 4.36 4.60 3mx3A1 GLN 238 HB2 0.07 0.06 -0.25 -0.04 2.15 1.99 3mx3A1 GLN 238 HB3 0.05 -0.13 -0.42 -0.04 2.02 1.48 3mx3A1 GLN 238 HG2 0.00 0.09 -0.19 -0.04 2.40 2.26 3mx3A1 GLN 238 HG3 0.02 0.13 -0.26 -0.04 2.39 2.24 3mx3A1 GLN 238 HE21 0.12 -0.04 -0.04 -0.04 6.97 6.97 3mx3A1 GLN 238 HE22 0.03 0.05 -0.07 -0.04 7.69 7.66 3mx3A1 LYS 240 HA -0.04 -0.09 0.27 -0.75 4.32 3.70 3mx3A1 LYS 240 HB2 -0.10 -0.03 -0.02 -0.04 1.87 1.68 3mx3A1 LYS 240 HB3 -0.05 0.05 -0.02 -0.04 1.79 1.73 3mx3A1 LYS 240 HG2 -0.03 -0.07 -0.26 -0.04 1.46 1.06 3mx3A1 LYS 240 HG3 -0.05 0.01 -0.06 -0.04 1.46 1.31 3mx3A1 LYS 240 HD2 -0.02 0.05 0.01 -0.04 1.69 1.69 3mx3A1 LYS 240 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 3mx3A1 LYS 240 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.87 3mx3A1 LYS 240 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.91 3mx3A1 TYR 241 H 0.09 0.19 0.08 -0.55 8.29 8.10 3mx3A1 TYR 241 HA -0.03 0.17 0.81 -0.75 4.56 4.75 3mx3A1 TYR 241 HB2 0.01 0.17 0.04 -0.04 3.06 3.23 3mx3A1 TYR 241 HB3 -0.04 -0.04 -0.05 -0.04 2.98 2.82 3mx3A1 TYR 241 HD2 0.06 0.02 -0.29 -0.04 7.15 6.90 3mx3A1 TYR 241 HE2 -0.02 -0.04 -0.03 -0.04 6.85 6.71 3mx3A1 ALA 242 H 0.08 0.41 0.10 -0.55 8.40 8.45 3mx3A1 ALA 242 HA -0.03 -0.02 0.31 -0.75 4.34 3.85 3mx3A1 ALA 242 HB3 -0.11 0.01 -0.12 -0.04 1.41 1.16 3mx3A1 ALA 245 HA -0.03 -0.00 0.09 -0.75 4.34 3.65 3mx3A1 ALA 245 HB3 -0.02 -0.03 0.07 -0.04 1.41 1.39 3mx3A1 ASN 246 H -0.01 0.14 0.01 -0.55 8.53 8.12 3mx3A1 ASN 246 HA -0.02 0.15 0.82 -0.75 4.76 4.96 3mx3A1 THR 247 H -0.00 0.28 -0.09 -0.55 8.28 7.92 3mx3A1 THR 247 HA 0.02 0.11 0.79 -0.75 4.39 4.56 3mx3A1 THR 247 HB 0.12 0.10 -0.04 -0.04 4.32 4.47 3mx3A1 THR 247 HG23 0.01 -0.03 -0.22 -0.04 1.22 0.93 3mx3A1 VAL 248 H -0.00 0.15 0.12 -0.55 8.24 7.96 3mx3A1 VAL 248 HA -0.05 0.26 0.96 -0.75 4.13 4.55 3mx3A1 VAL 248 HB -0.26 0.07 0.14 -0.04 2.12 2.03 3mx3A1 VAL 248 HG13 -0.18 -0.03 -0.16 -0.04 0.97 0.56 3mx3A1 VAL 248 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 3mx3A1 TYR 249 H -0.11 0.63 0.23 -0.55 8.29 8.49 3mx3A1 TYR 249 HA -1.46 0.14 0.39 -0.75 4.56 2.87 3mx3A1 TYR 249 HB2 -0.27 0.12 -0.20 -0.04 3.06 2.68 3mx3A1 TYR 249 HB3 -0.15 -0.07 0.01 -0.04 2.98 2.73 3mx3A1 TYR 249 HD2 -0.06 0.08 -0.02 -0.04 7.15 7.11 3mx3A1 TYR 249 HE2 0.15 0.10 0.03 -0.04 6.85 7.09 3mx3A1 PRO 250 HA -0.38 0.06 0.25 -0.51 4.44 3.86 3mx3A1 PRO 250 HB2 -1.76 0.02 -0.01 -0.04 2.28 0.48 3mx3A1 PRO 250 HB3 -0.83 0.04 -0.17 -0.04 2.02 1.02 3mx3A1 PRO 250 HG2 -1.35 0.06 0.03 -0.04 2.03 0.73 3mx3A1 PRO 250 HG3 -0.64 0.04 0.02 -0.04 2.03 1.41 3mx3A1 PRO 250 HD2 -2.08 0.13 0.16 -0.04 3.68 1.85 3mx3A1 PRO 250 HD3 -1.55 0.17 0.20 -0.04 3.65 2.42 3mx3A1 PHE 251 H -0.19 0.15 -0.36 -0.55 8.34 7.38 3mx3A1 PHE 251 HA -0.03 0.08 0.72 -0.75 4.62 4.64 3mx3A1 PHE 251 HB2 0.14 0.06 0.03 -0.04 3.15 3.33 3mx3A1 PHE 251 HB3 0.06 0.01 0.07 -0.04 3.06 3.16 3mx3A1 PHE 251 HD2 -0.12 0.12 -0.26 -0.04 7.28 6.97 3mx3A1 PHE 251 HE2 0.35 0.02 -0.21 -0.04 7.38 7.50 3mx3A1 PHE 251 HZ 0.22 -0.10 -0.15 -0.04 7.32 7.25 3mx3A1 HIS 252 H 0.20 0.51 -0.26 -0.55 8.41 8.33 3mx3A1 HIS 252 HA 0.10 0.20 0.55 -0.75 4.63 4.72 3mx3A1 HIS 252 HB2 0.03 0.14 0.02 -0.04 3.26 3.42 3mx3A1 HIS 252 HB3 0.00 -0.10 -0.04 -0.04 3.20 3.02 3mx3A1 HIS 252 HD2 0.05 0.02 -0.73 -0.04 6.97 6.25 3mx3A1 HIS 252 HE1 0.02 0.00 -0.02 -0.04 7.75 7.70 3mx3A1 ASN 253 H -0.59 0.54 0.29 -0.55 8.53 8.23 3mx3A1 ASN 253 HA -0.10 0.00 0.51 -0.75 4.76 4.42 3mx3A1 ASN 253 HB2 -0.42 0.00 0.09 -0.04 2.88 2.51 3mx3A1 ASN 253 HB3 -0.12 -0.05 -0.05 -0.04 2.79 2.54 3mx3A1 ASN 253 HD21 -0.08 -0.06 0.03 -0.04 7.03 6.88 3mx3A1 ASN 253 HD22 -0.25 0.00 0.12 -0.04 7.74 7.57 3mx3A1 THR 254 H 0.04 0.09 -0.28 -0.55 8.28 7.59 3mx3A1 THR 254 HA 0.03 0.10 0.52 -0.75 4.39 4.28 3mx3A1 THR 254 HB 0.08 0.01 0.06 -0.04 4.32 4.43 3mx3A1 THR 254 HG23 0.14 -0.01 -0.01 -0.04 1.22 1.29 3mx3A1 ASN 255 H 0.05 0.37 -0.42 -0.55 8.53 7.99 3mx3A1 ASN 255 HA 0.01 0.09 0.75 -0.75 4.76 4.85 3mx3A1 ASN 255 HB2 0.03 0.11 -0.01 -0.04 2.88 2.97 3mx3A1 ASN 255 HB3 -0.02 0.06 0.02 -0.04 2.79 2.82 3mx3A1 ASN 255 HD21 -0.02 -0.06 -0.02 -0.04 7.03 6.89 3mx3A1 ASN 255 HD22 -0.01 0.02 0.06 -0.04 7.74 7.77 3mx3A1 THR 256 H -0.01 0.46 0.06 -0.55 8.28 8.24 3mx3A1 THR 256 HA -0.04 0.13 0.67 -0.75 4.39 4.39 3mx3A1 THR 256 HB -0.04 0.30 -0.08 -0.04 4.32 4.46 3mx3A1 THR 256 HG23 -0.29 0.02 -0.11 -0.04 1.22 0.80 3mx3A1 LYS 257 H -0.00 0.15 0.15 -0.55 8.42 8.16 3mx3A1 LYS 257 HA 0.03 0.23 0.80 -0.75 4.32 4.62 3mx3A1 HIS 258 H 0.10 0.09 -0.15 -0.55 8.41 7.90 3mx3A1 HIS 258 HA 0.07 0.23 0.49 -0.75 4.63 4.66 3mx3A1 HIS 258 HB2 0.18 0.00 0.03 -0.04 3.26 3.43 3mx3A1 HIS 258 HB3 0.65 0.02 0.06 -0.04 3.20 3.89 3mx3A1 HIS 258 HD2 0.14 -0.08 -0.36 -0.04 6.97 6.63 3mx3A1 HIS 258 HE1 0.16 0.02 -0.00 -0.04 7.75 7.88 3mx3A1 ALA 259 H -0.12 0.19 -0.18 -0.55 8.40 7.75 3mx3A1 ALA 259 HA 0.08 0.08 0.41 -0.75 4.34 4.16 3mx3A1 ALA 259 HB3 -0.10 0.04 0.01 -0.04 1.41 1.33 3mx3A1 GLY 260 H -0.06 0.09 -0.34 -0.55 8.43 7.57 3mx3A1 GLY 260 HA2 0.06 0.10 0.35 -0.51 4.01 4.01 3mx3A1 GLY 260 HA3 -0.14 0.02 0.21 -0.51 4.01 3.59 3mx3A1 TYR 261 H -0.38 0.32 -0.43 -0.55 8.29 7.26 3mx3A1 TYR 261 HA -0.59 0.14 0.58 -0.75 4.56 3.94 3mx3A1 TYR 261 HB2 -2.08 0.18 0.10 -0.04 3.06 1.21 3mx3A1 TYR 261 HB3 -1.87 -0.32 0.16 -0.04 2.98 0.90 3mx3A1 TYR 261 HD2 -0.72 0.05 -0.02 -0.04 7.15 6.42 3mx3A1 TYR 261 HE2 -0.38 0.00 -0.06 -0.04 6.85 6.37 3mx3A1 ALA 262 H -0.10 0.33 -0.29 -0.55 8.40 7.80 3mx3A1 ALA 262 HA 0.15 0.20 0.35 -0.75 4.34 4.27 3mx3A1 ALA 262 HB3 -0.15 -0.01 0.10 -0.04 1.41 1.31 3mx3A1 LEU 264 HA 0.00 0.01 0.47 -0.75 4.35 4.08 3mx3A1 LEU 264 HB2 0.08 0.09 0.11 -0.04 1.64 1.87 3mx3A1 LEU 264 HB3 0.02 -0.06 0.02 -0.04 1.64 1.58 3mx3A1 LEU 264 HG -0.14 0.03 0.03 -0.04 1.64 1.52 3mx3A1 LEU 264 HD13 -0.13 -0.02 -0.32 -0.04 0.93 0.43 3mx3A1 LEU 264 HD23 0.16 0.00 -0.22 -0.04 0.89 0.79 3mx3A1 SER 265 H -0.02 0.50 0.28 -0.55 8.46 8.67 3mx3A1 SER 265 HA 0.04 0.31 0.53 -0.75 4.49 4.61 3mx3A1 SER 265 HB2 0.03 -0.11 -0.19 -0.04 3.95 3.64 3mx3A1 SER 265 HB3 0.01 0.05 0.24 -0.04 3.93 4.19 3mx3A1 THR 266 H 0.02 0.33 -0.10 -0.55 8.28 7.99 3mx3A1 THR 266 HA 0.02 -0.06 0.37 -0.75 4.39 3.96 3mx3A1 THR 266 HB 0.00 -0.02 0.08 -0.04 4.32 4.34 3mx3A1 THR 266 HG23 0.03 -0.02 -0.22 -0.04 1.22 0.96 3mx3A1 LEU 268 HA -0.40 -0.06 0.35 -0.75 4.35 3.49 3mx3A1 LEU 268 HB2 -0.08 0.07 0.10 -0.04 1.64 1.70 3mx3A1 LEU 268 HB3 -0.12 -0.05 -0.02 -0.04 1.64 1.41 3mx3A1 LEU 268 HG -0.14 0.04 0.17 -0.04 1.64 1.66 3mx3A1 LEU 268 HD13 -0.72 -0.01 0.07 -0.04 0.93 0.23 3mx3A1 LEU 268 HD23 -0.10 -0.01 0.07 -0.04 0.89 0.81 3mx3A1 ILE 269 H -0.01 0.69 -0.26 -0.55 8.25 8.13 3mx3A1 ILE 269 HA 0.18 0.03 0.09 -0.75 4.18 3.72 3mx3A1 ILE 269 HB 0.06 -0.05 -0.05 -0.04 1.89 1.81 3mx3A1 ILE 269 HG12 0.08 0.23 -0.20 -0.04 1.49 1.56 3mx3A1 ILE 269 HG13 0.12 -0.01 -0.46 -0.04 1.21 0.81 3mx3A1 ILE 269 HG23 0.11 -0.04 -0.34 -0.04 0.93 0.63 3mx3A1 ILE 269 HD13 0.16 -0.01 -0.20 -0.04 0.88 0.79 3mx3A1 ASP 270 H -0.00 0.52 -0.00 -0.55 8.40 8.36 3mx3A1 ASP 270 HA 0.03 0.01 0.53 -0.75 4.63 4.45 3mx3A1 ASP 270 HB2 -0.01 0.20 0.12 -0.04 2.71 2.97 3mx3A1 ASP 270 HB3 -0.00 -0.07 0.05 -0.04 2.70 2.64 3mx3A1 LYS 271 H -0.09 0.33 -0.14 -0.55 8.42 7.97 3mx3A1 LYS 271 HA -0.02 0.01 0.45 -0.75 4.32 4.00 3mx3A1 LYS 271 HB2 -0.25 0.17 0.08 -0.04 1.87 1.83 3mx3A1 LYS 271 HB3 -0.09 -0.03 -0.04 -0.04 1.79 1.59 3mx3A1 LYS 271 HG2 -0.06 -0.07 -0.03 -0.04 1.46 1.27 3mx3A1 LYS 271 HG3 -0.09 0.04 -0.06 -0.04 1.46 1.31 3mx3A1 LYS 271 HD2 -0.12 0.08 -0.05 -0.04 1.69 1.56 3mx3A1 LYS 271 HD3 -0.09 -0.06 -0.04 -0.04 1.68 1.44 3mx3A1 LYS 271 HE2 -0.15 0.08 -0.11 -0.04 2.99 2.76 3mx3A1 LYS 271 HE3 -0.26 0.01 -0.05 -0.04 2.99 2.65 3mx3A1 PHE 272 H -0.05 0.59 -0.17 -0.55 8.34 8.16 3mx3A1 PHE 272 HA 0.06 -0.03 0.46 -0.75 4.62 4.36 3mx3A1 PHE 272 HB2 0.03 0.12 0.12 -0.04 3.15 3.38 3mx3A1 PHE 272 HB3 0.09 0.07 -0.01 -0.04 3.06 3.17 3mx3A1 PHE 272 HD2 -0.03 -0.06 -0.13 -0.04 7.28 7.02 3mx3A1 PHE 272 HE2 -0.05 -0.01 -0.07 -0.04 7.38 7.22 3mx3A1 PHE 272 HZ -0.35 0.08 -0.00 -0.04 7.32 7.01 3mx3A1 LYS 273 H 0.17 0.65 -0.03 -0.55 8.42 8.65 3mx3A1 LYS 273 HA -0.22 -0.02 0.42 -0.75 4.32 3.75 3mx3A1 LYS 273 HB2 0.04 0.10 0.17 -0.04 1.87 2.14 3mx3A1 LYS 273 HB3 -0.05 -0.10 0.02 -0.04 1.79 1.62 3mx3A1 LYS 273 HG2 0.31 -0.10 0.03 -0.04 1.46 1.67 3mx3A1 LYS 273 HG3 0.21 0.18 0.09 -0.04 1.46 1.90 3mx3A1 LYS 273 HD2 0.10 -0.02 -0.07 -0.04 1.69 1.65 3mx3A1 LYS 273 HD3 0.10 -0.12 -0.04 -0.04 1.68 1.58 3mx3A1 LYS 273 HE2 0.26 0.08 0.02 -0.04 2.99 3.31 3mx3A1 LYS 273 HE3 0.17 -0.03 -0.08 -0.04 2.99 3.00 3mx3A1 ALA 274 H 0.01 0.48 -0.35 -0.55 8.40 8.00 3mx3A1 ALA 274 HA -0.06 -0.03 0.30 -0.75 4.34 3.79 3mx3A1 ALA 274 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 3mx3A1 THR 275 H 0.05 0.36 -0.40 -0.55 8.28 7.74 3mx3A1 THR 275 HA 0.04 0.10 0.83 -0.75 4.39 4.60 3mx3A1 THR 275 HB 0.25 -0.07 0.11 -0.04 4.32 4.56 3mx3A1 THR 275 HG23 0.08 -0.02 -0.15 -0.04 1.22 1.09 3mx3A1 GLY 276 H -0.18 0.36 -0.21 -0.55 8.43 7.85 3mx3A1 GLY 276 HA2 -0.69 0.01 0.27 -0.51 4.01 3.09 3mx3A1 GLY 276 HA3 -0.07 -0.05 0.41 -0.51 4.01 3.79 3mx3A1 ASP 277 H 0.19 0.54 -0.12 -0.55 8.40 8.46 3mx3A1 ASP 277 HA -0.34 0.05 0.58 -0.75 4.63 4.17 3mx3A1 ASP 277 HB2 0.27 0.06 -0.00 -0.04 2.71 3.00 3mx3A1 ASP 277 HB3 0.28 -0.03 0.18 -0.04 2.70 3.09 3mx3A1 ILE 278 H -0.12 0.18 0.16 -0.55 8.25 7.91 3mx3A1 ILE 278 HA -0.00 0.13 0.19 -0.75 4.18 3.75 3mx3A1 ILE 278 HB 0.11 0.10 0.11 -0.04 1.89 2.16 3mx3A1 ILE 278 HG12 -0.02 -0.01 0.03 -0.04 1.49 1.44 3mx3A1 ILE 278 HG13 -0.06 0.00 -0.22 -0.04 1.21 0.89 3mx3A1 ILE 278 HG23 0.16 0.01 -0.01 -0.04 0.93 1.05 3mx3A1 ILE 278 HD13 0.07 0.03 -0.16 -0.04 0.88 0.78 3mx3A1 ARG 279 H -0.44 -0.00 -0.50 -0.55 8.46 6.97 3mx3A1 ARG 279 HA -0.22 0.07 0.40 -0.75 4.34 3.84 3mx3A1 ARG 279 HB2 -0.82 0.03 -0.00 -0.04 1.90 1.07 3mx3A1 ARG 279 HB3 -0.77 0.06 0.06 -0.04 1.80 1.11 3mx3A1 ARG 279 HG2 -0.25 0.01 -0.03 -0.04 1.67 1.36 3mx3A1 ARG 279 HG3 -0.30 -0.09 -0.06 -0.04 1.67 1.18 3mx3A1 ARG 279 HD2 0.17 0.08 -0.03 -0.04 3.22 3.40 3mx3A1 ARG 279 HD3 0.11 -0.00 -0.03 -0.04 3.22 3.26 3mx3A1 PHE 281 HA -0.30 -0.06 0.22 -0.75 4.62 3.73 3mx3A1 PHE 281 HB2 -0.15 0.13 0.02 -0.04 3.15 3.10 3mx3A1 PHE 281 HB3 -0.03 0.01 -0.11 -0.04 3.06 2.89 3mx3A1 PHE 281 HD2 -0.50 0.03 0.01 -0.04 7.28 6.79 3mx3A1 PHE 281 HE2 -1.50 0.00 -0.22 -0.04 7.38 5.62 3mx3A1 PHE 281 HZ -1.91 -0.15 -0.24 -0.04 7.32 4.98 3mx3A1 TYR 282 H 0.22 0.37 -1.07 -0.55 8.29 7.26 3mx3A1 TYR 282 HA 0.21 0.30 0.86 -0.75 4.56 5.17 3mx3A1 TYR 282 HB2 0.06 0.05 0.07 -0.04 3.06 3.20 3mx3A1 TYR 282 HB3 0.18 -0.06 -0.02 -0.04 2.98 3.04 3mx3A1 TYR 282 HD2 0.01 0.12 -0.09 -0.04 7.15 7.15 3mx3A1 TYR 282 HE2 0.01 0.11 -0.08 -0.04 6.85 6.85 3mx3A1 TYR 283 H 0.33 0.46 0.37 -0.55 8.29 8.90 3mx3A1 TYR 283 HA 0.70 0.07 0.74 -0.75 4.56 5.32 3mx3A1 TYR 283 HB2 0.20 0.03 0.05 -0.04 3.06 3.30 3mx3A1 TYR 283 HB3 0.25 -0.01 -0.03 -0.04 2.98 3.15 3mx3A1 TYR 283 HD2 0.28 -0.04 -0.10 -0.04 7.15 7.24 3mx3A1 TYR 283 HE2 0.38 0.04 0.06 -0.04 6.85 7.29 3mx3A1 ALA 284 H 0.32 0.13 -0.17 -0.55 8.40 8.13 3mx3A1 ALA 284 HA 0.34 0.28 0.61 -0.75 4.34 4.82 3mx3A1 ALA 284 HB3 0.23 0.02 -0.12 -0.04 1.41 1.49 3mx3A1 LYS 285 H 0.21 0.54 -0.01 -0.55 8.42 8.61 3mx3A1 LYS 285 HA 0.05 0.17 0.46 -0.75 4.32 4.25 3mx3A1 LYS 285 HB2 0.07 -0.07 0.15 -0.04 1.87 1.97 3mx3A1 LYS 285 HB3 0.24 -0.06 0.03 -0.04 1.79 1.96 3mx3A1 LYS 285 HG2 0.11 0.06 -0.23 -0.04 1.46 1.36 3mx3A1 LYS 285 HG3 -0.03 0.09 -0.13 -0.04 1.46 1.35 3mx3A1 LYS 285 HD2 0.06 -0.12 -0.01 -0.04 1.69 1.58 3mx3A1 LYS 285 HD3 0.17 0.00 -0.02 -0.04 1.68 1.79 3mx3A1 LYS 285 HE2 0.13 -0.11 -0.05 -0.04 2.99 2.92 3mx3A1 LYS 285 HE3 0.16 0.04 -0.11 -0.04 2.99 3.04 3mx3A1 PRO 286 HA -1.05 0.08 0.26 -0.51 4.44 3.21 3mx3A1 PRO 286 HB2 -0.28 -0.03 -0.11 -0.04 2.28 1.81 3mx3A1 PRO 286 HB3 -0.49 0.01 -0.02 -0.04 2.02 1.49 3mx3A1 PRO 286 HG2 -0.21 -0.08 0.05 -0.04 2.03 1.74 3mx3A1 PRO 286 HG3 -0.46 0.13 0.05 -0.04 2.03 1.71 3mx3A1 PRO 286 HD2 -0.17 0.04 0.16 -0.04 3.68 3.66 3mx3A1 PRO 286 HD3 -0.53 0.20 0.16 -0.04 3.65 3.43 3mx3A1 ALA 287 H -0.35 0.60 0.34 -0.55 8.40 8.45 3mx3A1 ALA 287 HA -0.32 0.41 0.78 -0.75 4.34 4.46 3mx3A1 ALA 287 HB3 -0.15 -0.03 0.12 -0.04 1.41 1.31 3mx3A1 LYS 288 H -0.30 0.32 0.34 -0.55 8.42 8.23 3mx3A1 LYS 288 HA -0.14 0.02 0.40 -0.75 4.32 3.85 3mx3A1 LYS 288 HB2 -0.16 0.06 0.17 -0.04 1.87 1.90 3mx3A1 LYS 288 HB3 -0.17 0.07 0.20 -0.04 1.79 1.85 3mx3A1 LYS 288 HG2 -0.09 0.01 -0.00 -0.04 1.46 1.34 3mx3A1 LYS 288 HG3 -0.09 -0.04 -0.12 -0.04 1.46 1.17 3mx3A1 LYS 288 HD2 -0.09 -0.02 0.08 -0.04 1.69 1.62 3mx3A1 LYS 288 HD3 -0.08 0.03 0.03 -0.04 1.68 1.62 3mx3A1 LYS 288 HE2 -0.05 -0.00 -0.00 -0.04 2.99 2.89 3mx3A1 LYS 288 HE3 -0.06 -0.01 -0.01 -0.04 2.99 2.87 3mx3A1 ALA 289 H -0.14 0.50 -0.03 -0.55 8.40 8.19 3mx3A1 ALA 289 HA -0.06 0.03 0.45 -0.75 4.34 4.01 3mx3A1 ALA 289 HB3 -0.05 0.06 -0.01 -0.04 1.41 1.36 3mx3A1 LYS 290 H -0.10 0.22 -0.33 -0.55 8.42 7.65 3mx3A1 LYS 290 HA -0.04 0.02 0.53 -0.75 4.32 4.08 3mx3A1 LYS 290 HB2 -0.12 0.26 0.20 -0.04 1.87 2.16 3mx3A1 LYS 290 HB3 -0.06 -0.11 -0.04 -0.04 1.79 1.54 3mx3A1 LYS 290 HG2 -0.06 -0.10 -0.05 -0.04 1.46 1.22 3mx3A1 LYS 290 HG3 -0.05 0.18 -0.04 -0.04 1.46 1.50 3mx3A1 LYS 290 HD2 -0.00 -0.04 -0.09 -0.04 1.69 1.52 3mx3A1 LYS 290 HD3 -0.02 -0.10 -0.04 -0.04 1.68 1.48 3mx3A1 LYS 290 HE2 -0.00 -0.06 -0.09 -0.04 2.99 2.80 3mx3A1 LYS 290 HE3 0.01 0.23 -0.05 -0.04 2.99 3.14 3mx3A1 LEU 291 H -0.11 0.56 -0.01 -0.55 8.37 8.26 3mx3A1 LEU 291 HA -0.06 0.26 0.48 -0.75 4.35 4.29 3mx3A1 LEU 291 HB2 -0.09 0.11 0.14 -0.04 1.64 1.77 3mx3A1 LEU 291 HB3 -0.06 -0.09 0.03 -0.04 1.64 1.48 3mx3A1 LEU 291 HG -0.15 0.17 -0.07 -0.04 1.64 1.55 3mx3A1 LEU 291 HD13 -0.09 -0.02 -0.03 -0.04 0.93 0.76 3mx3A1 LEU 291 HD23 -0.09 0.01 -0.03 -0.04 0.89 0.74 3mx3A1 ASN 292 H -0.06 0.55 -0.30 -0.55 8.53 8.18 3mx3A1 ASN 292 HA -0.03 0.02 0.40 -0.75 4.76 4.39 3mx3A1 ASN 292 HB2 -0.04 0.16 0.08 -0.04 2.88 3.04 3mx3A1 ASN 292 HB3 -0.03 -0.08 0.04 -0.04 2.79 2.68 3mx3A1 ASN 292 HD21 -0.05 -0.05 -0.07 -0.04 7.03 6.81 3mx3A1 ASN 292 HD22 -0.04 -0.01 -0.03 -0.04 7.74 7.61 3mx3A1 GLU 293 H -0.03 0.41 -0.32 -0.55 8.60 8.11 3mx3A1 GLU 293 HA -0.01 0.00 0.80 -0.75 4.29 4.32 3mx3A1 GLU 293 HB2 -0.01 0.00 0.09 -0.04 2.09 2.12 3mx3A1 GLU 293 HB3 -0.01 -0.09 0.16 -0.04 1.99 2.01 3mx3A1 GLU 293 HG2 -0.02 0.35 0.10 -0.04 2.34 2.73 3mx3A1 GLU 293 HG3 -0.01 0.00 0.02 -0.04 2.34 2.31 3mx3A1 GLY 294 H -0.02 0.53 -0.40 -0.55 8.43 7.99 3mx3A1 GLY 294 HA2 -0.01 0.05 0.25 -0.51 4.01 3.78 3mx3A1 GLY 294 HA3 -0.01 0.07 0.65 -0.51 4.01 4.21 3mx3A1 VAL 295 H -0.02 0.36 -0.10 -0.55 8.24 7.93 3mx3A1 VAL 295 HA 0.02 0.00 0.54 -0.75 4.13 3.93 3mx3A1 VAL 295 HB -0.02 0.01 -0.18 -0.04 2.12 1.88 3mx3A1 VAL 295 HG13 0.04 0.03 -0.22 -0.04 0.97 0.78 3mx3A1 VAL 295 HG23 0.01 0.01 -0.10 -0.04 0.95 0.83 3mx3A1 THR 296 H 0.03 0.04 0.13 -0.55 8.28 7.93 3mx3A1 THR 296 HA -0.01 0.19 0.46 -0.75 4.39 4.28 3mx3A1 THR 296 HB 0.01 -0.07 0.10 -0.04 4.32 4.32 3mx3A1 THR 296 HG23 0.01 0.04 0.01 -0.04 1.22 1.24 3mx3A1 ALA 297 H 0.01 0.12 0.15 -0.55 8.40 8.14 3mx3A1 ALA 297 HA -0.04 0.13 0.31 -0.75 4.34 3.99 3mx3A1 ALA 297 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 3mx3A1 ASP 298 H 0.05 -0.09 -0.17 -0.55 8.40 7.65 3mx3A1 ASP 298 HA 0.00 0.42 0.64 -0.75 4.63 4.94 3mx3A1 ASP 298 HB2 -0.15 0.02 0.13 -0.04 2.71 2.66 3mx3A1 ASP 298 HB3 -0.08 0.01 0.12 -0.04 2.70 2.71 3mx3A1 SER 299 H 0.15 0.39 -0.48 -0.55 8.46 7.98 3mx3A1 SER 299 HA 0.19 0.00 0.63 -0.75 4.49 4.56 3mx3A1 SER 299 HB2 0.12 0.00 0.04 -0.04 3.95 4.07 3mx3A1 SER 299 HB3 0.12 0.00 0.09 -0.04 3.93 4.10 3mx3A1 TRP 300 H 0.45 0.16 0.15 -0.55 7.97 8.18 3mx3A1 TRP 300 HA 0.08 0.21 0.39 -0.75 4.62 4.55 3mx3A1 TRP 300 HB2 0.08 -0.08 0.09 -0.04 3.23 3.28 3mx3A1 TRP 300 HB3 0.02 0.07 0.04 -0.04 3.23 3.32 3mx3A1 TRP 300 HD1 0.13 -0.10 0.09 -0.04 7.22 7.30 3mx3A1 TRP 300 HE1 0.12 -0.02 -0.00 -0.04 10.20 10.25 3mx3A1 TRP 300 HE3 -0.19 -0.01 -0.05 -0.04 7.59 7.30 3mx3A1 TRP 300 HZ2 0.07 0.00 -0.12 -0.04 7.44 7.35 3mx3A1 TRP 300 HZ3 -0.19 0.10 -0.31 -0.04 7.13 6.68 3mx3A1 TRP 300 HH2 -0.04 -0.04 -0.89 -0.04 7.19 6.18 3mx3A1 ASP 301 H 0.27 -0.04 -0.27 -0.55 8.40 7.80 3mx3A1 ASP 301 HA 0.16 0.18 0.33 -0.75 4.63 4.55 3mx3A1 ASP 301 HB2 0.13 -0.03 0.03 -0.04 2.71 2.81 3mx3A1 ASP 301 HB3 0.11 -0.06 -0.04 -0.04 2.70 2.67 3mx3A1 ALA 302 H 0.17 0.25 -0.45 -0.55 8.40 7.83 3mx3A1 ALA 302 HA -0.06 -0.01 0.43 -0.75 4.34 3.94 3mx3A1 ALA 302 HB3 -0.14 0.04 -0.09 -0.04 1.41 1.18 3mx3A1 TYR 303 H 0.25 0.33 -0.40 -0.55 8.29 7.92 3mx3A1 TYR 303 HA -0.05 0.03 0.68 -0.75 4.56 4.47 3mx3A1 TYR 303 HB2 -0.05 0.10 0.02 -0.04 3.06 3.08 3mx3A1 TYR 303 HB3 -0.05 0.03 -0.13 -0.04 2.98 2.79 3mx3A1 TYR 303 HD2 -0.08 0.05 -0.17 -0.04 7.15 6.90 3mx3A1 TYR 303 HE2 -0.03 0.13 -0.37 -0.04 6.85 6.53 3mx3A1 ILE 304 H 0.04 0.24 0.05 -0.55 8.25 8.03 3mx3A1 ILE 304 HA 0.07 0.11 0.75 -0.75 4.18 4.36 3mx3A1 ILE 304 HB 0.02 -0.11 -0.15 -0.04 1.89 1.61 3mx3A1 ILE 304 HG12 0.02 0.08 -0.26 -0.04 1.49 1.29 3mx3A1 ILE 304 HG13 -0.03 -0.02 -0.40 -0.04 1.21 0.72 3mx3A1 ILE 304 HG23 0.05 0.05 -0.22 -0.04 0.93 0.76 3mx3A1 ILE 304 HD13 -0.01 -0.03 -0.15 -0.04 0.88 0.64 3mx3A1 GLY 305 H 0.07 0.06 0.03 -0.55 8.43 8.04 3mx3A1 GLY 305 HA2 0.07 0.43 0.58 -0.51 4.01 4.58 3mx3A1 GLY 305 HA3 0.05 -0.12 0.07 -0.51 4.01 3.51 3mx3A1 THR 306 H 0.06 0.88 0.34 -0.55 8.28 9.01 3mx3A1 THR 306 HA 0.06 0.05 0.81 -0.75 4.39 4.56 3mx3A1 THR 306 HB 0.07 0.18 -0.00 -0.04 4.32 4.52 3mx3A1 THR 306 HG23 0.04 -0.04 -0.26 -0.04 1.22 0.93 3mx3A1 ASP 307 H 0.03 0.14 0.06 -0.55 8.40 8.09 3mx3A1 ASP 307 HA 0.02 0.14 0.69 -0.75 4.63 4.72 3mx3A1 ASP 307 HB2 0.02 0.03 0.09 -0.04 2.71 2.81 3mx3A1 ASP 307 HB3 0.03 -0.03 0.17 -0.04 2.70 2.82 3mx3A1 PRO 308 HA 0.01 0.05 0.17 -0.51 4.44 4.15 3mx3A1 PRO 308 HB2 -0.10 0.14 0.07 -0.04 2.28 2.35 3mx3A1 PRO 308 HB3 -0.01 0.01 0.11 -0.04 2.02 2.10 3mx3A1 PRO 308 HG2 -0.01 0.11 0.13 -0.04 2.03 2.23 3mx3A1 PRO 308 HG3 0.02 0.12 0.03 -0.04 2.03 2.16 3mx3A1 PRO 308 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 3mx3A1 PRO 308 HD3 0.02 0.16 0.44 -0.04 3.65 4.23 3mx3A1 SER 309 H -0.01 -0.02 -0.52 -0.55 8.46 7.37 3mx3A1 SER 309 HA -0.04 0.23 0.57 -0.75 4.49 4.49 3mx3A1 SER 309 HB2 0.02 -0.13 -0.12 -0.04 3.95 3.67 3mx3A1 SER 309 HB3 -0.02 0.26 -0.24 -0.04 3.93 3.89 3mx3A1 LEU 310 H 0.06 0.35 -0.26 -0.55 8.37 7.98 3mx3A1 LEU 310 HA 0.08 0.01 0.38 -0.75 4.35 4.07 3mx3A1 LEU 310 HB2 0.07 0.15 0.03 -0.04 1.64 1.84 3mx3A1 LEU 310 HB3 0.05 -0.07 0.00 -0.04 1.64 1.59 3mx3A1 LEU 310 HG 0.04 -0.02 0.02 -0.04 1.64 1.64 3mx3A1 LEU 310 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.91 3mx3A1 LEU 310 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.86 3mx3A1 PRO 311 HA 0.10 0.16 0.53 -0.51 4.44 4.72 3mx3A1 PRO 311 HB2 0.03 -0.21 0.06 -0.04 2.28 2.12 3mx3A1 PRO 311 HB3 0.03 0.08 0.11 -0.04 2.02 2.20 3mx3A1 PRO 311 HG2 0.03 -0.00 0.08 -0.04 2.03 2.10 3mx3A1 PRO 311 HG3 0.04 0.12 0.07 -0.04 2.03 2.22 3mx3A1 PRO 311 HD2 0.05 0.03 0.19 -0.04 3.68 3.91 3mx3A1 PRO 311 HD3 0.06 0.21 0.17 -0.04 3.65 4.05 3mx3A1 PHE 312 H 0.09 0.23 0.17 -0.55 8.34 8.27 3mx3A1 PHE 312 HA 0.13 0.20 0.23 -0.75 4.62 4.43 3mx3A1 PHE 312 HB2 -0.16 0.16 0.10 -0.04 3.15 3.21 3mx3A1 PHE 312 HB3 -0.09 -0.06 0.08 -0.04 3.06 2.95 3mx3A1 PHE 312 HD2 0.09 0.04 -0.08 -0.04 7.28 7.29 3mx3A1 PHE 312 HE2 0.01 0.24 -0.02 -0.04 7.38 7.56 3mx3A1 PHE 312 HZ -0.09 0.13 -0.44 -0.04 7.32 6.89 3mx3A1 GLU 313 H 0.02 0.10 -0.28 -0.55 8.60 7.89 3mx3A1 GLU 313 HA -0.16 0.08 0.36 -0.75 4.29 3.82 3mx3A1 GLU 313 HB2 -0.02 0.01 0.05 -0.04 2.09 2.09 3mx3A1 GLU 313 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 3mx3A1 GLU 313 HG2 -0.00 -0.06 -0.02 -0.04 2.34 2.22 3mx3A1 GLU 313 HG3 -0.02 0.04 -0.23 -0.04 2.34 2.09 3mx3A1 GLN 314 H -0.04 0.28 -0.28 -0.55 8.47 7.89 3mx3A1 GLN 314 HA -0.04 0.02 0.55 -0.75 4.36 4.13 3mx3A1 GLN 314 HB2 0.00 0.21 0.07 -0.04 2.15 2.39 3mx3A1 GLN 314 HB3 -0.00 0.02 -0.00 -0.04 2.02 1.99 3mx3A1 GLN 314 HG2 -0.00 -0.01 0.01 -0.04 2.40 2.35 3mx3A1 GLN 314 HG3 -0.00 -0.09 -0.00 -0.04 2.39 2.25 3mx3A1 GLN 314 HE21 0.02 0.02 0.02 -0.04 6.97 7.00 3mx3A1 GLN 314 HE22 0.01 -0.05 0.01 -0.04 7.69 7.63 3mx3A1 ILE 315 H -0.10 0.44 -0.21 -0.55 8.25 7.82 3mx3A1 ILE 315 HA -0.05 0.08 0.32 -0.75 4.18 3.77 3mx3A1 ILE 315 HB -0.39 0.13 0.06 -0.04 1.89 1.65 3mx3A1 ILE 315 HG12 0.06 -0.03 -0.19 -0.04 1.49 1.28 3mx3A1 ILE 315 HG13 0.23 0.09 -0.16 -0.04 1.21 1.33 3mx3A1 ILE 315 HG23 -0.05 0.01 -0.31 -0.04 0.93 0.53 3mx3A1 ILE 315 HD13 0.07 0.02 -0.15 -0.04 0.88 0.77 3mx3A1 GLU 316 H -0.52 0.60 -0.16 -0.55 8.60 7.98 3mx3A1 GLU 316 HA -0.24 0.00 0.52 -0.75 4.29 3.81 3mx3A1 GLU 316 HB2 -0.89 0.10 0.08 -0.04 2.09 1.33 3mx3A1 GLU 316 HB3 -0.26 0.00 0.11 -0.04 1.99 1.79 3mx3A1 GLU 316 HG2 -0.05 0.00 -0.06 -0.04 2.34 2.19 3mx3A1 GLU 316 HG3 -0.08 0.08 0.08 -0.04 2.34 2.38 3mx3A1 LYS 317 H -0.11 0.48 -0.23 -0.55 8.42 8.00 3mx3A1 LYS 317 HA -0.02 0.00 0.44 -0.75 4.32 3.98 3mx3A1 LYS 317 HB2 -0.03 0.13 0.19 -0.04 1.87 2.11 3mx3A1 LYS 317 HB3 -0.01 0.00 -0.02 -0.04 1.79 1.72 3mx3A1 LYS 317 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.38 3mx3A1 LYS 317 HG3 -0.03 -0.01 0.04 -0.04 1.46 1.41 3mx3A1 LYS 317 HD2 -0.03 0.08 -0.13 -0.04 1.69 1.57 3mx3A1 LYS 317 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.58 3mx3A1 LYS 317 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.86 3mx3A1 LYS 317 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3mx3A1 ALA 318 H -0.03 0.56 -0.21 -0.55 8.40 8.18 3mx3A1 ALA 318 HA 0.03 -0.01 0.44 -0.75 4.34 4.05 3mx3A1 ALA 318 HB3 0.04 0.09 0.04 -0.04 1.41 1.54 3mx3A1 TYR 319 H 0.05 0.42 -0.29 -0.55 8.29 7.92 3mx3A1 TYR 319 HA -0.21 0.08 0.34 -0.75 4.56 4.01 3mx3A1 TYR 319 HB2 -0.30 0.08 0.05 -0.04 3.06 2.85 3mx3A1 TYR 319 HB3 -0.16 0.03 0.18 -0.04 2.98 2.98 3mx3A1 TYR 319 HD2 -0.59 0.03 -0.11 -0.04 7.15 6.45 3mx3A1 TYR 319 HE2 -0.16 0.12 -0.02 -0.04 6.85 6.75 3mx3A1 ALA 320 H 0.06 0.50 -0.09 -0.55 8.40 8.33 3mx3A1 ALA 320 HA -0.04 0.05 0.37 -0.75 4.34 3.95 3mx3A1 ALA 320 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 3mx3A1 THR 321 H 0.00 0.38 -0.33 -0.55 8.28 7.79 3mx3A1 THR 321 HA -0.02 0.10 0.62 -0.75 4.39 4.33 3mx3A1 THR 321 HB -0.01 -0.06 0.13 -0.04 4.32 4.34 3mx3A1 THR 321 HG23 -0.00 -0.02 -0.02 -0.04 1.22 1.14 3mx3A1 GLU 322 H 0.00 0.37 -0.57 -0.55 8.60 7.86 3mx3A1 GLU 322 HA 0.11 0.18 0.30 -0.75 4.29 4.13 3mx3A1 GLU 322 HB2 -0.09 0.06 -0.06 -0.04 2.09 1.95 3mx3A1 GLU 322 HB3 -0.20 -0.16 0.27 -0.04 1.99 1.86 3mx3A1 GLU 322 HG2 -0.10 0.13 0.03 -0.04 2.34 2.36 3mx3A1 GLU 322 HG3 -0.08 0.07 -0.26 -0.04 2.34 2.03 3mx3A1 GLN 323 H 0.09 0.42 -0.23 -0.55 8.47 8.20 3mx3A1 GLN 323 HA -0.03 0.02 0.72 -0.75 4.36 4.32 3mx3A1 GLN 323 HB2 0.05 -0.01 0.14 -0.04 2.15 2.28 3mx3A1 GLN 323 HB3 0.03 -0.01 0.12 -0.04 2.02 2.11 3mx3A1 GLN 323 HG2 -0.01 -0.04 -0.07 -0.04 2.40 2.24 3mx3A1 GLN 323 HG3 -0.00 0.15 -0.22 -0.04 2.39 2.28 3mx3A1 GLN 323 HE21 0.00 -0.06 -0.03 -0.04 6.97 6.84 3mx3A1 GLN 323 HE22 0.01 0.03 -0.04 -0.04 7.69 7.65 3mx3A1 TYR 324 H -0.19 0.44 -0.22 -0.55 8.29 7.78 3mx3A1 TYR 324 HA 0.01 0.14 0.41 -0.75 4.56 4.36 3mx3A1 TYR 324 HB2 0.04 0.17 -0.13 -0.04 3.06 3.11 3mx3A1 TYR 324 HB3 0.03 -0.03 -0.49 -0.04 2.98 2.45 3mx3A1 TYR 324 HD2 -0.02 0.12 -0.46 -0.04 7.15 6.75 3mx3A1 TYR 324 HE2 -0.20 0.10 -0.04 -0.04 6.85 6.67 3mx3A1 SER 325 H 0.11 0.48 0.21 -0.55 8.46 8.72 3mx3A1 SER 325 HA -0.18 0.08 0.85 -0.75 4.49 4.49 3mx3A1 SER 325 HB2 0.10 0.17 0.23 -0.04 3.95 4.40 3mx3A1 SER 325 HB3 0.11 0.12 0.08 -0.04 3.93 4.20 3mx3A1 GLY 326 H -0.06 0.05 0.06 -0.55 8.43 7.94 3mx3A1 GLY 326 HA2 0.15 0.43 0.80 -0.51 4.01 4.88 3mx3A1 GLY 326 HA3 0.19 -0.05 0.35 -0.51 4.01 3.99 3mx3A1 PHE 327 H 0.18 0.10 0.09 -0.55 8.34 8.15 3mx3A1 PHE 327 HA 0.29 0.20 0.45 -0.75 4.62 4.81 3mx3A1 PHE 327 HB2 0.25 -0.12 0.02 -0.04 3.15 3.26 3mx3A1 PHE 327 HB3 0.39 0.14 -0.07 -0.04 3.06 3.48 3mx3A1 PHE 327 HD2 0.06 0.08 0.05 -0.04 7.28 7.43 3mx3A1 PHE 327 HE2 0.13 -0.04 0.03 -0.04 7.38 7.46 3mx3A1 PHE 327 HZ 0.14 -0.05 -0.02 -0.04 7.32 7.35 3mx3A1 ASN 328 H 0.68 0.61 0.05 -0.55 8.53 9.33 3mx3A1 ASN 328 HA 0.40 0.11 0.23 -0.75 4.76 4.75 3mx3A1 ASN 328 HB2 0.49 0.07 -0.74 -0.04 2.88 2.66 3mx3A1 ASN 328 HB3 0.49 -0.05 -0.07 -0.04 2.79 3.12 3mx3A1 ASN 328 HD21 0.05 0.28 0.35 -0.04 7.03 7.67 3mx3A1 ASN 328 HD22 0.42 0.38 0.07 -0.04 7.74 8.57 3mx3A1 ALA 329 H 0.27 0.32 0.15 -0.55 8.40 8.59 3mx3A1 ALA 329 HA 0.23 0.05 0.34 -0.75 4.34 4.21 3mx3A1 ALA 329 HB3 0.15 0.02 0.07 -0.04 1.41 1.61 3mx3A1 ARG 330 H 0.18 0.25 -0.25 -0.55 8.46 8.09 3mx3A1 ARG 330 HA -0.12 -0.02 0.48 -0.75 4.34 3.93 3mx3A1 ARG 330 HB2 -0.39 0.12 0.09 -0.04 1.90 1.68 3mx3A1 ARG 330 HB3 -0.45 -0.05 0.10 -0.04 1.80 1.35 3mx3A1 ARG 330 HG2 -0.31 -0.05 -0.05 -0.04 1.67 1.21 3mx3A1 ARG 330 HG3 -0.68 0.02 -0.26 -0.04 1.67 0.72 3mx3A1 ARG 330 HD2 -0.12 -0.02 -0.01 -0.04 3.22 3.03 3mx3A1 ARG 330 HD3 0.04 0.01 0.08 -0.04 3.22 3.31 3mx3A1 TYR 331 H 0.15 0.38 -0.38 -0.55 8.29 7.88 3mx3A1 TYR 331 HA -0.31 0.11 0.57 -0.75 4.56 4.18 3mx3A1 TYR 331 HB2 -0.09 0.11 -0.03 -0.04 3.06 3.02 3mx3A1 TYR 331 HB3 -0.23 -0.07 -0.01 -0.04 2.98 2.63 3mx3A1 TYR 331 HD2 0.10 0.01 0.02 -0.04 7.15 7.24 3mx3A1 TYR 331 HE2 0.19 0.11 0.10 -0.04 6.85 7.21 3mx3A1 THR 332 H 0.19 0.17 -0.29 -0.55 8.28 7.80 3mx3A1 THR 332 HA 0.16 0.41 0.75 -0.75 4.39 4.96 3mx3A1 THR 332 HB 0.09 -0.09 -0.02 -0.04 4.32 4.26 3mx3A1 THR 332 HG23 0.21 0.03 -0.24 -0.04 1.22 1.17 3mx3A1 ASP 333 H 0.19 0.67 0.24 -0.55 8.40 8.95 3mx3A1 ASP 333 HA -0.03 0.10 1.00 -0.75 4.63 4.95 3mx3A1 ASP 333 HB2 0.17 0.05 0.06 -0.04 2.71 2.96 3mx3A1 ASP 333 HB3 0.10 -0.05 0.17 -0.04 2.70 2.88 3mx3A1 TYR 334 H 0.29 0.23 -0.12 -0.55 8.29 8.14 3mx3A1 TYR 334 HA 0.10 0.15 0.83 -0.75 4.56 4.90 3mx3A1 TYR 334 HB2 0.00 -0.06 -0.02 -0.04 3.06 2.94 3mx3A1 TYR 334 HB3 -0.14 0.25 0.28 -0.04 2.98 3.33 3mx3A1 TYR 334 HD2 -0.14 0.10 0.10 -0.04 7.15 7.18 3mx3A1 TYR 334 HE2 -0.11 0.18 0.03 -0.04 6.85 6.90 3mx3A1 PRO 335 HA -0.69 -0.01 0.18 -0.51 4.44 3.41 3mx3A1 PRO 335 HB2 -0.30 0.08 0.05 -0.04 2.28 2.06 3mx3A1 PRO 335 HB3 -0.36 -0.01 0.04 -0.04 2.02 1.65 3mx3A1 PRO 335 HG2 -0.13 0.04 0.09 -0.04 2.03 1.99 3mx3A1 PRO 335 HG3 -0.20 0.01 0.06 -0.04 2.03 1.87 3mx3A1 PRO 335 HD2 -0.17 0.10 0.21 -0.04 3.68 3.78 3mx3A1 PRO 335 HD3 0.13 0.30 0.29 -0.04 3.65 4.32 3mx3A1 SER 336 H -0.76 0.09 -0.13 -0.55 8.46 7.12 3mx3A1 SER 336 HA -0.08 0.01 0.41 -0.75 4.49 4.07 3mx3A1 SER 336 HB2 -0.12 0.09 0.05 -0.04 3.95 3.93 3mx3A1 SER 336 HB3 -0.24 -0.00 0.02 -0.04 3.93 3.66 3mx3A1 GLY 337 H -0.34 0.32 -0.30 -0.55 8.43 7.56 3mx3A1 GLY 337 HA2 -0.30 0.38 0.44 -0.51 4.01 4.01 3mx3A1 GLY 337 HA3 -0.79 -0.12 0.39 -0.51 4.01 2.98 3mx3A1 GLU 338 H -0.48 0.14 0.27 -0.55 8.60 7.98 3mx3A1 GLU 338 HA -0.07 0.16 0.48 -0.75 4.29 4.11 3mx3A1 GLU 338 HB2 0.03 0.01 0.14 -0.04 2.09 2.22 3mx3A1 GLU 338 HB3 -0.11 0.02 0.04 -0.04 1.99 1.90 3mx3A1 GLU 338 HG2 -0.03 -0.14 -0.00 -0.04 2.34 2.12 3mx3A1 GLU 338 HG3 0.30 0.15 -0.16 -0.04 2.34 2.58 3mx3A1 PRO 339 HA 0.25 0.05 0.64 -0.51 4.44 4.87 3mx3A1 PRO 339 HB2 0.44 -0.06 -0.07 -0.04 2.28 2.55 3mx3A1 PRO 339 HB3 0.15 0.07 0.05 -0.04 2.02 2.24 3mx3A1 PRO 339 HG2 0.03 -0.01 0.05 -0.04 2.03 2.06 3mx3A1 PRO 339 HG3 0.03 0.05 0.09 -0.04 2.03 2.15 3mx3A1 PRO 339 HD2 -0.24 0.09 0.20 -0.04 3.68 3.69 3mx3A1 PRO 339 HD3 -0.10 0.19 0.19 -0.04 3.65 3.88 3mx3A1 VAL 340 H 0.22 0.20 0.24 -0.55 8.24 8.34 3mx3A1 VAL 340 HA 0.17 0.15 0.83 -0.75 4.13 4.53 3mx3A1 VAL 340 HB 0.19 0.02 0.19 -0.04 2.12 2.47 3mx3A1 VAL 340 HG13 0.09 0.00 -0.10 -0.04 0.97 0.92 3mx3A1 VAL 340 HG23 0.34 0.02 0.02 -0.04 0.95 1.29 3mx3A1 VAL 341 H -0.08 0.22 0.17 -0.55 8.24 8.00 3mx3A1 VAL 341 HA -0.01 0.12 0.56 -0.75 4.13 4.04 3mx3A1 VAL 341 HB -0.40 0.02 0.01 -0.04 2.12 1.71 3mx3A1 VAL 341 HG13 0.06 -0.03 -0.38 -0.04 0.97 0.57 3mx3A1 VAL 341 HG23 -0.10 0.04 -0.17 -0.04 0.95 0.68 3mx3A1 ARG 342 H 0.05 0.59 0.42 -0.55 8.46 8.97 3mx3A1 ARG 342 HA 0.22 0.15 0.95 -0.75 4.34 4.91 3mx3A1 ARG 342 HB2 0.14 -0.03 0.14 -0.04 1.90 2.11 3mx3A1 ARG 342 HB3 0.31 -0.01 0.04 -0.04 1.80 2.10 3mx3A1 ARG 342 HG2 0.06 -0.01 -0.01 -0.04 1.67 1.67 3mx3A1 ARG 342 HG3 0.06 0.03 -0.02 -0.04 1.67 1.70 3mx3A1 ARG 342 HD2 0.17 0.04 0.08 -0.04 3.22 3.47 3mx3A1 ARG 342 HD3 0.12 -0.05 0.05 -0.04 3.22 3.30 3mx3A1 LEU 343 H 0.15 0.46 0.28 -0.55 8.37 8.72 3mx3A1 LEU 343 HA 0.32 0.19 0.81 -0.75 4.35 4.91 3mx3A1 LEU 343 HB2 0.14 -0.09 0.19 -0.04 1.64 1.83 3mx3A1 LEU 343 HB3 0.20 -0.01 -0.00 -0.04 1.64 1.79 3mx3A1 LEU 343 HG 0.36 -0.01 -0.35 -0.04 1.64 1.59 3mx3A1 LEU 343 HD13 0.39 0.01 0.01 -0.04 0.93 1.30 3mx3A1 LEU 343 HD23 0.46 0.04 -0.06 -0.04 0.89 1.28 3mx3A1 GLY 344 H 0.24 0.21 0.05 -0.55 8.43 8.38 3mx3A1 GLY 344 HA2 0.13 0.22 0.90 -0.51 4.01 4.75 3mx3A1 GLY 344 HA3 0.17 0.04 0.19 -0.51 4.01 3.90 3mx3A1 TYR 345 H 0.22 0.21 0.06 -0.55 8.29 8.23 3mx3A1 TYR 345 HA 0.04 0.13 0.42 -0.75 4.56 4.40 3mx3A1 TYR 345 HB2 0.04 0.21 -0.26 -0.04 3.06 3.00 3mx3A1 TYR 345 HB3 0.05 -0.03 -0.09 -0.04 2.98 2.87 3mx3A1 TYR 345 HD2 0.03 0.02 -0.09 -0.04 7.15 7.07 3mx3A1 TYR 345 HE2 0.03 0.03 -0.11 -0.04 6.85 6.76 3mx3A1 ALA 346 H 0.09 0.15 -0.07 -0.55 8.40 8.03 3mx3A1 ALA 346 HA -0.25 0.08 0.41 -0.75 4.34 3.82 3mx3A1 ALA 346 HB3 0.09 0.04 -0.02 -0.04 1.41 1.48 3mx3A1 GLU 347 H 0.12 0.04 -0.35 -0.55 8.60 7.87 3mx3A1 GLU 347 HA 0.28 0.11 0.30 -0.75 4.29 4.23 3mx3A1 GLU 347 HB2 0.05 0.09 -0.03 -0.04 2.09 2.16 3mx3A1 GLU 347 HB3 0.12 -0.10 0.01 -0.04 1.99 1.98 3mx3A1 GLU 347 HG2 0.05 -0.01 -0.36 -0.04 2.34 1.97 3mx3A1 GLU 347 HG3 -0.09 0.06 -0.08 -0.04 2.34 2.20 3mx3A1 GLN 348 H 0.04 0.43 -0.32 -0.55 8.47 8.07 3mx3A1 GLN 348 HA 0.04 0.06 0.27 -0.75 4.36 3.98 3mx3A1 GLN 348 HB2 0.07 0.07 0.08 -0.04 2.15 2.32 3mx3A1 GLN 348 HB3 0.00 0.07 0.10 -0.04 2.02 2.16 3mx3A1 GLN 348 HG2 -0.03 -0.04 -0.28 -0.04 2.40 2.01 3mx3A1 GLN 348 HG3 -0.00 -0.02 -0.01 -0.04 2.39 2.31 3mx3A1 GLN 348 HE21 0.06 0.03 -0.08 -0.04 6.97 6.94 3mx3A1 GLN 348 HE22 0.05 0.04 -0.02 -0.04 7.69 7.71 3mx3A1 ASN 349 H -0.17 0.46 -0.30 -0.55 8.53 7.97 3mx3A1 ASN 349 HA -0.14 -0.04 0.59 -0.75 4.76 4.42 3mx3A1 ASN 349 HB2 -0.37 0.13 0.08 -0.04 2.88 2.67 3mx3A1 ASN 349 HB3 -0.20 0.11 0.04 -0.04 2.79 2.71 3mx3A1 ASN 349 HD21 -0.52 -0.05 -0.09 -0.04 7.03 6.33 3mx3A1 ASN 349 HD22 -0.84 0.38 -0.05 -0.04 7.74 7.20 3mx3A1 PHE 350 H -0.06 0.57 -0.12 -0.55 8.34 8.18 3mx3A1 PHE 350 HA 0.05 -0.03 0.49 -0.75 4.62 4.38 3mx3A1 PHE 350 HB2 0.00 0.15 0.08 -0.04 3.15 3.34 3mx3A1 PHE 350 HB3 0.03 -0.02 -0.06 -0.04 3.06 2.96 3mx3A1 PHE 350 HD2 0.09 -0.05 -0.09 -0.04 7.28 7.18 3mx3A1 PHE 350 HE2 0.03 0.01 -0.14 -0.04 7.38 7.23 3mx3A1 PHE 350 HZ 0.04 0.04 -0.28 -0.04 7.32 7.07 3mx3A1 ILE 351 H 0.09 0.55 -0.19 -0.55 8.25 8.16 3mx3A1 ILE 351 HA -0.01 0.06 0.41 -0.75 4.18 3.89 3mx3A1 ILE 351 HB 0.06 0.10 0.12 -0.04 1.89 2.13 3mx3A1 ILE 351 HG12 0.01 0.06 -0.05 -0.04 1.49 1.47 3mx3A1 ILE 351 HG13 0.06 0.04 -0.05 -0.04 1.21 1.23 3mx3A1 ILE 351 HG23 0.21 -0.01 -0.24 -0.04 0.93 0.84 3mx3A1 ILE 351 HD13 0.07 -0.01 -0.16 -0.04 0.88 0.74 3mx3A1 LEU 352 H -0.07 0.77 -0.02 -0.55 8.37 8.49 3mx3A1 LEU 352 HA -0.09 -0.01 0.36 -0.75 4.35 3.86 3mx3A1 LEU 352 HB2 -0.58 0.07 0.12 -0.04 1.64 1.20 3mx3A1 LEU 352 HB3 -1.57 -0.12 -0.03 -0.04 1.64 -0.11 3mx3A1 LEU 352 HG -0.14 0.30 0.03 -0.04 1.64 1.79 3mx3A1 LEU 352 HD13 -0.14 -0.03 -0.10 -0.04 0.93 0.62 3mx3A1 LEU 352 HD23 -0.07 -0.02 -0.07 -0.04 0.89 0.69 3mx3A1 ALA 353 H -0.04 0.59 -0.36 -0.55 8.40 8.03 3mx3A1 ALA 353 HA 0.16 -0.08 0.38 -0.75 4.34 4.04 3mx3A1 ALA 353 HB3 0.15 0.02 0.05 -0.04 1.41 1.60 3mx3A1 GLU 354 H -0.05 0.61 -0.16 -0.55 8.60 8.45 3mx3A1 GLU 354 HA -0.16 -0.04 0.45 -0.75 4.29 3.78 3mx3A1 GLU 354 HB2 -0.10 0.02 0.09 -0.04 2.09 2.06 3mx3A1 GLU 354 HB3 -0.21 0.17 0.11 -0.04 1.99 2.02 3mx3A1 GLU 354 HG2 -0.43 -0.02 -0.21 -0.04 2.34 1.64 3mx3A1 GLU 354 HG3 -0.21 -0.10 0.04 -0.04 2.34 2.03 3mx3A1 ALA 355 H -0.30 0.58 -0.24 -0.55 8.40 7.90 3mx3A1 ALA 355 HA -1.06 0.05 0.39 -0.75 4.34 2.96 3mx3A1 ALA 355 HB3 -0.43 0.03 0.00 -0.04 1.41 0.97 3mx3A1 ALA 356 H -0.10 0.54 -0.27 -0.55 8.40 8.03 3mx3A1 ALA 356 HA 0.05 0.14 0.39 -0.75 4.34 4.17 3mx3A1 ALA 356 HB3 0.15 0.03 0.02 -0.04 1.41 1.57 3mx3A1 VAL 357 H -0.10 0.56 -0.02 -0.55 8.24 8.13 3mx3A1 VAL 357 HA -0.06 -0.04 0.32 -0.75 4.13 3.60 3mx3A1 VAL 357 HB -0.14 0.15 0.10 -0.04 2.12 2.18 3mx3A1 VAL 357 HG13 -0.09 -0.02 -0.10 -0.04 0.97 0.72 3mx3A1 VAL 357 HG23 -0.10 0.01 -0.01 -0.04 0.95 0.81 3mx3A1 ARG 358 H -0.28 0.46 -0.35 -0.55 8.46 7.73 3mx3A1 ARG 358 HA -0.12 0.03 0.53 -0.75 4.34 4.03 3mx3A1 ARG 358 HB2 -0.98 0.02 0.11 -0.04 1.90 1.01 3mx3A1 ARG 358 HB3 -0.33 -0.06 0.10 -0.04 1.80 1.46 3mx3A1 ARG 358 HG2 -0.22 -0.07 0.01 -0.04 1.67 1.35 3mx3A1 ARG 358 HG3 -0.42 0.18 0.04 -0.04 1.67 1.43 3mx3A1 ARG 358 HD2 -1.16 -0.01 -0.08 -0.04 3.22 1.93 3mx3A1 ARG 358 HD3 -0.26 -0.02 -0.01 -0.04 3.22 2.90 3mx3A1 GLY 359 H -0.05 0.36 -0.50 -0.55 8.43 7.70 3mx3A1 GLY 359 HA2 0.06 0.09 0.30 -0.51 4.01 3.95 3mx3A1 GLY 359 HA3 0.09 0.02 0.49 -0.51 4.01 4.09 3mx3A1 TRP 360 H 0.12 0.48 -0.06 -0.55 7.97 7.96 3mx3A1 TRP 360 HA -0.04 0.02 0.41 -0.75 4.62 4.25 3mx3A1 TRP 360 HB2 -0.26 -0.01 0.04 -0.04 3.23 2.95 3mx3A1 TRP 360 HB3 -0.15 -0.06 -0.01 -0.04 3.23 2.97 3mx3A1 TRP 360 HD1 -0.09 0.06 -0.30 -0.04 7.22 6.86 3mx3A1 TRP 360 HE1 -0.10 0.03 -0.00 -0.04 10.20 10.09 3mx3A1 TRP 360 HE3 -1.43 -0.05 -0.07 -0.04 7.59 6.00 3mx3A1 TRP 360 HZ2 -0.12 0.04 0.03 -0.04 7.44 7.35 3mx3A1 TRP 360 HZ3 -0.31 0.04 -0.10 -0.04 7.13 6.72 3mx3A1 TRP 360 HH2 -0.12 0.15 -0.16 -0.04 7.19 7.02 3mx3A1 ILE 361 H 0.16 0.28 -0.18 -0.55 8.25 7.96 3mx3A1 ILE 361 HA 0.17 0.16 0.69 -0.75 4.18 4.44 3mx3A1 ILE 361 HB 0.19 -0.12 0.02 -0.04 1.89 1.95 3mx3A1 ILE 361 HG12 0.13 -0.03 -0.35 -0.04 1.49 1.20 3mx3A1 ILE 361 HG13 0.17 -0.02 -0.28 -0.04 1.21 1.04 3mx3A1 ILE 361 HG23 0.35 0.01 -0.22 -0.04 0.93 1.03 3mx3A1 ILE 361 HD13 0.12 0.05 -0.09 -0.04 0.88 0.92 3mx3A1 SER 362 H 0.12 0.11 0.08 -0.55 8.46 8.22 3mx3A1 SER 362 HA 0.07 0.23 0.45 -0.75 4.49 4.49 3mx3A1 SER 362 HB2 0.05 -0.01 0.08 -0.04 3.95 4.03 3mx3A1 SER 362 HB3 0.06 0.03 0.02 -0.04 3.93 4.00 3mx3A1 GLY 363 H 0.18 0.00 -0.22 -0.55 8.43 7.84 3mx3A1 GLY 363 HA2 0.03 0.04 0.26 -0.51 4.01 3.83 3mx3A1 GLY 363 HA3 0.12 0.02 0.21 -0.51 4.01 3.86 3mx3A1 ASP 364 H -0.14 0.10 0.11 -0.55 8.40 7.92 3mx3A1 ASP 364 HA -0.02 0.19 0.58 -0.75 4.63 4.63 3mx3A1 ASP 364 HB2 -0.06 0.10 0.12 -0.04 2.71 2.83 3mx3A1 ASP 364 HB3 -0.13 -0.05 0.17 -0.04 2.70 2.65 3mx3A1 ALA 365 H 0.02 0.30 0.18 -0.55 8.40 8.36 3mx3A1 ALA 365 HA 0.19 0.11 0.40 -0.75 4.34 4.29 3mx3A1 ALA 365 HB3 -0.01 0.03 0.07 -0.04 1.41 1.45 3mx3A1 SER 366 H -0.00 0.11 -0.14 -0.55 8.46 7.87 3mx3A1 SER 366 HA 0.08 0.10 0.33 -0.75 4.49 4.24 3mx3A1 SER 366 HB2 0.00 -0.04 0.06 -0.04 3.95 3.94 3mx3A1 SER 366 HB3 0.04 0.08 -0.05 -0.04 3.93 3.96 3mx3A1 ALA 367 H -0.05 0.11 -0.34 -0.55 8.40 7.57 3mx3A1 ALA 367 HA -0.02 0.08 0.43 -0.75 4.34 4.08 3mx3A1 ALA 367 HB3 -0.15 0.03 0.06 -0.04 1.41 1.31 3mx3A1 TYR 368 H -0.06 0.40 -0.14 -0.55 8.29 7.95 3mx3A1 TYR 368 HA -0.03 0.01 0.43 -0.75 4.56 4.20 3mx3A1 TYR 368 HB2 0.02 0.09 0.09 -0.04 3.06 3.22 3mx3A1 TYR 368 HB3 -0.01 0.18 0.00 -0.04 2.98 3.12 3mx3A1 TYR 368 HD2 0.00 0.01 -0.20 -0.04 7.15 6.92 3mx3A1 TYR 368 HE2 0.04 -0.01 -0.17 -0.04 6.85 6.66 3mx3A1 TYR 369 H 0.25 0.54 -0.08 -0.55 8.29 8.45 3mx3A1 TYR 369 HA -0.01 0.04 0.36 -0.75 4.56 4.20 3mx3A1 TYR 369 HB2 0.07 0.00 0.10 -0.04 3.06 3.19 3mx3A1 TYR 369 HB3 0.03 0.10 0.19 -0.04 2.98 3.26 3mx3A1 TYR 369 HD2 0.13 -0.03 0.02 -0.04 7.15 7.23 3mx3A1 TYR 369 HE2 0.07 0.15 -0.07 -0.04 6.85 6.96 3mx3A1 LYS 370 H 0.10 0.57 -0.12 -0.55 8.42 8.42 3mx3A1 LYS 370 HA -0.15 0.07 0.49 -0.75 4.32 3.98 3mx3A1 LYS 370 HB2 0.01 0.02 0.11 -0.04 1.87 1.96 3mx3A1 LYS 370 HB3 -0.02 -0.04 0.04 -0.04 1.79 1.73 3mx3A1 LYS 370 HG2 -0.05 0.07 0.05 -0.04 1.46 1.49 3mx3A1 LYS 370 HG3 0.11 0.05 0.09 -0.04 1.46 1.68 3mx3A1 LYS 370 HD2 0.03 -0.10 -0.06 -0.04 1.69 1.52 3mx3A1 LYS 370 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 3mx3A1 LYS 370 HE2 0.03 0.33 0.06 -0.04 2.99 3.37 3mx3A1 LYS 370 HE3 0.11 -0.11 0.02 -0.04 2.99 2.97 3mx3A1 LYS 371 H -0.03 0.56 -0.15 -0.55 8.42 8.24 3mx3A1 LYS 371 HA -0.03 0.00 0.53 -0.75 4.32 4.07 3mx3A1 LYS 371 HB2 -0.03 0.17 0.20 -0.04 1.87 2.17 3mx3A1 LYS 371 HB3 -0.14 0.00 -0.09 -0.04 1.79 1.52 3mx3A1 LYS 371 HG2 0.03 -0.05 0.04 -0.04 1.46 1.43 3mx3A1 LYS 371 HG3 -0.00 0.08 0.03 -0.04 1.46 1.53 3mx3A1 LYS 371 HD2 0.08 -0.02 -0.05 -0.04 1.69 1.65 3mx3A1 LYS 371 HD3 0.06 0.00 -0.05 -0.04 1.68 1.65 3mx3A1 LYS 371 HE2 0.09 0.00 -0.03 -0.04 2.99 3.01 3mx3A1 LYS 371 HE3 0.02 -0.03 -0.05 -0.04 2.99 2.89 3mx3A1 ALA 372 H -0.24 0.59 -0.25 -0.55 8.40 7.96 3mx3A1 ALA 372 HA -0.43 -0.06 0.44 -0.75 4.34 3.54 3mx3A1 ALA 372 HB3 -1.37 0.02 -0.02 -0.04 1.41 0.00 3mx3A1 ILE 373 H -0.25 0.51 -0.04 -0.55 8.25 7.92 3mx3A1 ILE 373 HA 0.15 0.06 0.34 -0.75 4.18 3.98 3mx3A1 ILE 373 HB -0.05 0.01 0.09 -0.04 1.89 1.90 3mx3A1 ILE 373 HG12 0.14 -0.00 -0.01 -0.04 1.49 1.58 3mx3A1 ILE 373 HG13 -0.18 0.10 0.07 -0.04 1.21 1.15 3mx3A1 ILE 373 HG23 0.29 0.00 -0.12 -0.04 0.93 1.06 3mx3A1 ILE 373 HD13 -0.59 -0.01 -0.08 -0.04 0.88 0.16 3mx3A1 ARG 374 H -0.02 0.53 -0.20 -0.55 8.46 8.22 3mx3A1 ARG 374 HA 0.06 0.03 0.41 -0.75 4.34 4.08 3mx3A1 ARG 374 HB2 0.03 -0.03 0.08 -0.04 1.90 1.94 3mx3A1 ARG 374 HB3 0.02 0.05 0.18 -0.04 1.80 2.01 3mx3A1 ARG 374 HG2 0.07 0.02 -0.29 -0.04 1.67 1.42 3mx3A1 ARG 374 HG3 0.05 -0.04 -0.00 -0.04 1.67 1.63 3mx3A1 ARG 374 HD2 0.05 -0.01 -0.02 -0.04 3.22 3.19 3mx3A1 ARG 374 HD3 0.05 -0.05 -0.04 -0.04 3.22 3.14 3mx3A1 ALA 375 H -0.00 0.47 -0.28 -0.55 8.40 8.04 3mx3A1 ALA 375 HA 0.15 -0.05 0.29 -0.75 4.34 3.98 3mx3A1 ALA 375 HB3 0.08 -0.02 0.06 -0.04 1.41 1.48 3mx3A1 HIS 376 H 0.17 0.44 -0.31 -0.55 8.41 8.16 3mx3A1 HIS 376 HA 0.15 -0.02 0.32 -0.75 4.63 4.32 3mx3A1 HIS 376 HB2 0.19 -0.05 0.08 -0.04 3.26 3.44 3mx3A1 HIS 376 HB3 0.16 0.15 0.15 -0.04 3.20 3.62 3mx3A1 HIS 376 HD2 0.08 -0.07 0.10 -0.04 6.97 7.03 3mx3A1 HIS 376 HE1 0.35 0.02 0.01 -0.04 7.75 8.08 3mx3A1 GLU 378 HA -0.01 -0.14 0.30 -0.75 4.29 3.69 3mx3A1 GLU 378 HB2 0.09 0.05 0.06 -0.04 2.09 2.25 3mx3A1 GLU 378 HB3 0.04 -0.09 -0.01 -0.04 1.99 1.89 3mx3A1 GLU 378 HG2 0.02 -0.10 0.03 -0.04 2.34 2.25 3mx3A1 GLU 378 HG3 0.04 0.20 0.09 -0.04 2.34 2.63 3mx3A1 PHE 379 H 0.19 0.67 -0.67 -0.55 8.34 7.98 3mx3A1 PHE 379 HA 0.01 -0.07 0.49 -0.75 4.62 4.30 3mx3A1 PHE 379 HB2 0.09 -0.07 0.13 -0.04 3.15 3.26 3mx3A1 PHE 379 HB3 -0.00 0.19 0.22 -0.04 3.06 3.42 3mx3A1 PHE 379 HD2 0.05 -0.02 -0.04 -0.04 7.28 7.22 3mx3A1 PHE 379 HE2 0.09 0.02 -0.02 -0.04 7.38 7.43 3mx3A1 PHE 379 HZ 0.09 0.20 0.01 -0.04 7.32 7.57 3mx3A1 ILE 380 H -0.01 0.65 0.24 -0.55 8.25 8.59 3mx3A1 ILE 380 HA -0.15 0.10 0.49 -0.75 4.18 3.87 3mx3A1 ILE 380 HB -0.31 -0.07 0.07 -0.04 1.89 1.53 3mx3A1 ILE 380 HG12 0.10 0.02 0.05 -0.04 1.49 1.63 3mx3A1 ILE 380 HG13 -0.28 0.22 0.16 -0.04 1.21 1.27 3mx3A1 ILE 380 HG23 -0.42 -0.00 -0.12 -0.04 0.93 0.35 3mx3A1 ILE 380 HD13 -0.04 -0.01 0.00 -0.04 0.88 0.79 3mx3A1 ALA 381 H -0.17 0.12 -0.18 -0.55 8.40 7.62 3mx3A1 ALA 381 HA -0.10 0.02 0.30 -0.75 4.34 3.81 3mx3A1 ALA 381 HB3 -0.07 -0.01 0.08 -0.04 1.41 1.37 3mx3A1 SER 382 H -0.10 0.68 -0.12 -0.55 8.46 8.37 3mx3A1 SER 382 HA -0.06 -0.07 0.47 -0.75 4.49 4.08 3mx3A1 SER 382 HB2 -0.15 0.17 0.14 -0.04 3.95 4.08 3mx3A1 SER 382 HB3 -0.09 -0.09 0.02 -0.04 3.93 3.73 3mx3A1 ASN 383 H -0.22 0.46 -0.35 -0.55 8.53 7.88 3mx3A1 ASN 383 HA -0.11 0.11 0.95 -0.75 4.76 4.96 3mx3A1 ASN 383 HB2 -0.45 0.12 0.17 -0.04 2.88 2.68 3mx3A1 ASN 383 HB3 -0.21 0.01 0.26 -0.04 2.79 2.81 3mx3A1 ASN 383 HD21 -0.49 -0.15 -0.02 -0.04 7.03 6.33 3mx3A1 ASN 383 HD22 -1.00 0.50 0.11 -0.04 7.74 7.31 3mx3A1 THR 384 H -0.10 0.36 -0.18 -0.55 8.28 7.81 3mx3A1 THR 384 HA -0.33 0.13 0.83 -0.75 4.39 4.27 3mx3A1 THR 384 HB 0.08 -0.07 -0.01 -0.04 4.32 4.28 3mx3A1 THR 384 HG23 -0.09 0.01 -0.01 -0.04 1.22 1.09 3mx3A1 PRO 385 HA -0.04 0.07 0.59 -0.51 4.44 4.56 3mx3A1 PRO 385 HB2 0.09 -0.09 -0.05 -0.04 2.28 2.19 3mx3A1 PRO 385 HB3 -0.02 -0.02 0.01 -0.04 2.02 1.96 3mx3A1 PRO 385 HG2 -0.46 -0.01 0.04 -0.04 2.03 1.56 3mx3A1 PRO 385 HG3 -0.15 0.06 0.03 -0.04 2.03 1.92 3mx3A1 PRO 385 HD2 -1.23 0.07 0.20 -0.04 3.68 2.69 3mx3A1 PRO 385 HD3 -0.62 0.27 0.04 -0.04 3.65 3.30 3mx3A1 ASP 386 H 0.02 0.14 0.11 -0.55 8.40 8.12 3mx3A1 ASP 386 HA 0.18 0.14 0.55 -0.75 4.63 4.75 3mx3A1 ASP 386 HB2 0.06 0.10 0.13 -0.04 2.71 2.96 3mx3A1 ASP 386 HB3 0.04 -0.04 0.23 -0.04 2.70 2.89 3mx3A1 GLU 387 H -0.16 0.57 0.03 -0.55 8.60 8.49 3mx3A1 GLU 387 HA -0.19 0.16 0.79 -0.75 4.29 4.30 3mx3A1 GLU 387 HB2 -0.23 0.08 -0.10 -0.04 2.09 1.80 3mx3A1 GLU 387 HB3 -0.30 -0.11 0.00 -0.04 1.99 1.54 3mx3A1 GLU 387 HG2 -0.09 0.04 -0.05 -0.04 2.34 2.20 3mx3A1 GLU 387 HG3 -0.04 -0.04 -0.65 -0.04 2.34 1.56 3mx3A1 GLU 388 H -0.30 0.21 0.14 -0.55 8.60 8.10 3mx3A1 GLU 388 HA -0.61 -0.02 0.24 -0.75 4.29 3.14 3mx3A1 GLU 388 HB2 -0.11 0.04 0.08 -0.04 2.09 2.05 3mx3A1 GLU 388 HB3 -0.18 0.02 0.08 -0.04 1.99 1.88 3mx3A1 GLU 388 HG2 -0.06 -0.07 -0.07 -0.04 2.34 2.10 3mx3A1 GLU 388 HG3 -0.05 0.04 -0.05 -0.04 2.34 2.23 3mx3A1 VAL 389 H -0.44 0.04 -0.16 -0.55 8.24 7.13 3mx3A1 VAL 389 HA -0.34 0.11 0.41 -0.75 4.13 3.55 3mx3A1 VAL 389 HB -0.38 -0.06 0.08 -0.04 2.12 1.72 3mx3A1 VAL 389 HG13 -1.33 0.00 -0.16 -0.04 0.97 -0.56 3mx3A1 VAL 389 HG23 -0.24 0.01 0.04 -0.04 0.95 0.72 3mx3A1 TYR 390 H -0.65 0.17 -0.41 -0.55 8.29 6.84 3mx3A1 TYR 390 HA -0.31 0.13 0.87 -0.75 4.56 4.49 3mx3A1 TYR 390 HB2 -0.36 0.09 0.12 -0.04 3.06 2.87 3mx3A1 TYR 390 HB3 -0.25 0.09 0.06 -0.04 2.98 2.84 3mx3A1 TYR 390 HD2 -0.22 0.03 -0.06 -0.04 7.15 6.86 3mx3A1 TYR 390 HE2 -0.21 -0.03 -0.24 -0.04 6.85 6.32 3mx3A1 HIS 391 H -0.72 0.13 0.11 -0.55 8.41 7.39 3mx3A1 HIS 391 HA -0.80 0.43 0.67 -0.75 4.63 4.17 3mx3A1 HIS 391 HB2 -0.26 0.05 -0.41 -0.04 3.26 2.60 3mx3A1 HIS 391 HB3 -0.60 0.07 -0.15 -0.04 3.20 2.48 3mx3A1 HIS 391 HD2 -0.02 0.06 -0.06 -0.04 6.97 6.90 3mx3A1 HIS 391 HE1 -0.13 -0.02 -0.20 -0.04 7.75 7.36 3mx3A1 HIS 392 H -0.43 0.40 0.03 -0.55 8.41 7.87 3mx3A1 HIS 392 HA -0.02 -0.01 0.26 -0.75 4.63 4.10 3mx3A1 HIS 392 HB2 0.16 0.20 -0.30 -0.04 3.26 3.29 3mx3A1 HIS 392 HB3 0.16 -0.03 -0.03 -0.04 3.20 3.26 3mx3A1 HIS 392 HD2 0.02 -0.20 0.00 -0.04 6.97 6.75 3mx3A1 HIS 392 HE1 0.17 0.11 0.18 -0.04 7.75 8.17 3mx3A1 GLY 393 H 0.38 -0.04 -0.49 -0.55 8.43 7.73 3mx3A1 GLY 393 HA2 -0.13 -0.10 0.25 -0.51 4.01 3.53 3mx3A1 GLY 393 HA3 -0.29 0.15 0.80 -0.51 4.01 4.16 3mx3A1 HIS 394 H -0.16 0.76 -0.25 -0.55 8.41 8.22 3mx3A1 HIS 394 HA -0.27 0.12 0.84 -0.75 4.63 4.57 3mx3A1 HIS 394 HB2 -0.42 0.17 0.13 -0.04 3.26 3.10 3mx3A1 HIS 394 HB3 -0.22 -0.07 0.07 -0.04 3.20 2.94 3mx3A1 HIS 394 HD2 -1.54 0.14 -0.23 -0.04 6.97 5.30 3mx3A1 HIS 394 HE1 -0.20 -0.11 -0.01 -0.04 7.75 7.39 3mx3A1 PRO 395 HA 0.05 0.07 0.38 -0.51 4.44 4.43 3mx3A1 PRO 395 HB2 -0.10 0.03 -0.23 -0.04 2.28 1.94 3mx3A1 PRO 395 HB3 -0.41 -0.01 -0.04 -0.04 2.02 1.52 3mx3A1 PRO 395 HG2 -0.18 -0.03 -0.03 -0.04 2.03 1.76 3mx3A1 PRO 395 HG3 -0.30 -0.00 -0.06 -0.04 2.03 1.63 3mx3A1 PRO 395 HD2 -0.36 0.28 -0.13 -0.04 3.68 3.43 3mx3A1 PRO 395 HD3 -0.92 -0.03 -0.30 -0.04 3.65 2.36 3mx3A1 ILE 396 H 0.23 0.18 0.09 -0.55 8.25 8.20 3mx3A1 ILE 396 HA -0.01 0.06 0.69 -0.75 4.18 4.16 3mx3A1 ILE 396 HB -0.19 -0.01 0.13 -0.04 1.89 1.78 3mx3A1 ILE 396 HG12 -0.17 -0.01 -0.08 -0.04 1.49 1.18 3mx3A1 ILE 396 HG13 -0.14 0.10 -0.06 -0.04 1.21 1.06 3mx3A1 ILE 396 HG23 -0.09 -0.01 -0.15 -0.04 0.93 0.64 3mx3A1 ILE 396 HD13 -0.72 0.02 -0.10 -0.04 0.88 0.04 3mx3A1 THR 397 H -0.00 0.21 0.17 -0.55 8.28 8.11 3mx3A1 THR 397 HA -0.01 0.23 0.74 -0.75 4.39 4.59 3mx3A1 THR 397 HB -0.01 -0.10 0.11 -0.04 4.32 4.29 3mx3A1 THR 397 HG23 -0.03 0.08 -0.16 -0.04 1.22 1.07 3mx3A1 GLU 398 H 0.00 0.21 0.14 -0.55 8.60 8.41 3mx3A1 GLU 398 HA 0.02 0.15 0.46 -0.75 4.29 4.16 3mx3A1 GLU 398 HB2 0.01 0.08 0.14 -0.04 2.09 2.28 3mx3A1 GLU 398 HB3 0.01 -0.05 0.15 -0.04 1.99 2.06 3mx3A1 GLU 398 HG2 0.01 0.03 0.01 -0.04 2.34 2.35 3mx3A1 GLU 398 HG3 0.01 -0.01 -0.15 -0.04 2.34 2.16 3mx3A1 GLU 399 H 0.01 0.08 -0.14 -0.55 8.60 8.00 3mx3A1 GLU 399 HA 0.03 0.10 0.41 -0.75 4.29 4.08 3mx3A1 GLU 399 HB2 0.02 0.05 0.06 -0.04 2.09 2.18 3mx3A1 GLU 399 HB3 0.01 -0.03 0.08 -0.04 1.99 2.02 3mx3A1 GLU 399 HG2 0.01 -0.06 -0.03 -0.04 2.34 2.22 3mx3A1 GLU 399 HG3 0.03 0.08 -0.36 -0.04 2.34 2.04 3mx3A1 ALA 400 H 0.02 0.03 -0.26 -0.55 8.40 7.65 3mx3A1 ALA 400 HA 0.07 0.08 0.49 -0.75 4.34 4.23 3mx3A1 ALA 400 HB3 0.04 0.02 0.12 -0.04 1.41 1.55 3mx3A1 ILE 401 H 0.04 0.41 -0.18 -0.55 8.25 7.96 3mx3A1 ILE 401 HA 0.11 0.09 0.40 -0.75 4.18 4.02 3mx3A1 ILE 401 HB 0.04 0.00 0.20 -0.04 1.89 2.09 3mx3A1 ILE 401 HG12 0.02 0.07 -0.01 -0.04 1.49 1.53 3mx3A1 ILE 401 HG13 0.01 0.04 -0.02 -0.04 1.21 1.20 3mx3A1 ILE 401 HG23 0.06 0.00 -0.10 -0.04 0.93 0.85 3mx3A1 ILE 401 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 3mx3A1 ALA 402 H 0.05 0.62 0.03 -0.55 8.40 8.55 3mx3A1 ALA 402 HA 0.04 0.01 0.27 -0.75 4.34 3.91 3mx3A1 ALA 402 HB3 0.03 -0.01 0.09 -0.04 1.41 1.48 3mx3A1 ALA 403 H 0.07 0.40 -0.41 -0.55 8.40 7.92 3mx3A1 ALA 403 HA 0.05 -0.01 0.32 -0.75 4.34 3.94 3mx3A1 ALA 403 HB3 0.08 0.01 0.10 -0.04 1.41 1.56 3mx3A1 PHE 404 H 0.22 0.51 -0.07 -0.55 8.34 8.45 3mx3A1 PHE 404 HA 0.04 0.04 0.37 -0.75 4.62 4.31 3mx3A1 PHE 404 HB2 0.06 0.03 0.18 -0.04 3.15 3.37 3mx3A1 PHE 404 HB3 0.03 0.05 0.17 -0.04 3.06 3.27 3mx3A1 PHE 404 HD2 0.05 0.05 -0.05 -0.04 7.28 7.29 3mx3A1 PHE 404 HE2 0.07 0.11 -0.10 -0.04 7.38 7.42 3mx3A1 PHE 404 HZ 0.11 0.00 -0.04 -0.04 7.32 7.35 3mx3A1 LEU 405 H 0.07 0.49 -0.24 -0.55 8.37 8.14 3mx3A1 LEU 405 HA -0.15 0.02 0.28 -0.75 4.35 3.75 3mx3A1 LEU 405 HB2 0.01 0.11 0.03 -0.04 1.64 1.75 3mx3A1 LEU 405 HB3 -0.02 -0.10 0.02 -0.04 1.64 1.50 3mx3A1 LEU 405 HG 0.09 0.24 -0.01 -0.04 1.64 1.91 3mx3A1 LEU 405 HD13 0.03 -0.05 -0.09 -0.04 0.93 0.78 3mx3A1 LEU 405 HD23 0.01 -0.03 0.00 -0.04 0.89 0.83 3mx3A1 GLU 406 H -0.04 0.37 -0.46 -0.55 8.60 7.92 3mx3A1 GLU 406 HA -0.04 0.14 0.79 -0.75 4.29 4.43 3mx3A1 GLU 406 HB2 -0.01 0.09 0.09 -0.04 2.09 2.21 3mx3A1 GLU 406 HB3 -0.01 -0.09 0.15 -0.04 1.99 1.99 3mx3A1 GLU 406 HG2 -0.01 0.05 -0.14 -0.04 2.34 2.20 3mx3A1 GLU 406 HG3 -0.00 -0.08 -0.02 -0.04 2.34 2.20 3mx3A1 THR 407 H -0.19 0.48 -0.25 -0.55 8.28 7.78 3mx3A1 THR 407 HA -0.06 0.03 0.47 -0.75 4.39 4.08 3mx3A1 THR 407 HB -0.34 -0.04 0.14 -0.04 4.32 4.04 3mx3A1 THR 407 HG23 -0.05 -0.06 -0.02 -0.04 1.22 1.05 3mx3A1 PRO 408 HA -0.03 0.08 0.34 -0.51 4.44 4.32 3mx3A1 PRO 408 HB2 -0.02 0.01 0.08 -0.04 2.28 2.30 3mx3A1 PRO 408 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.06 3mx3A1 PRO 408 HG2 -0.02 -0.01 0.11 -0.04 2.03 2.07 3mx3A1 PRO 408 HG3 -0.02 0.06 0.13 -0.04 2.03 2.16 3mx3A1 PRO 408 HD2 -0.02 0.05 0.23 -0.04 3.68 3.90 3mx3A1 PRO 408 HD3 -0.02 0.23 0.31 -0.04 3.65 4.12 3mx3A1 ALA 409 H -0.04 0.11 -0.22 -0.55 8.40 7.71 3mx3A1 ALA 409 HA -0.02 0.03 0.25 -0.75 4.34 3.85 3mx3A1 ALA 409 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 3mx3A1 ILE 410 H -0.07 0.25 -0.35 -0.55 8.25 7.53 3mx3A1 ILE 410 HA 0.04 0.14 0.60 -0.75 4.18 4.21 3mx3A1 ILE 410 HB 0.09 -0.07 0.08 -0.04 1.89 1.96 3mx3A1 ILE 410 HG12 -0.24 0.12 -0.02 -0.04 1.49 1.31 3mx3A1 ILE 410 HG13 -0.04 -0.02 -0.36 -0.04 1.21 0.74 3mx3A1 ILE 410 HG23 -0.08 -0.01 -0.05 -0.04 0.93 0.74 3mx3A1 ILE 410 HD13 -0.56 -0.02 -0.03 -0.04 0.88 0.23 3mx3A1 GLN 411 H -0.01 0.40 -0.25 -0.55 8.47 8.06 3mx3A1 GLN 411 HA 0.09 -0.00 0.40 -0.75 4.36 4.09 3mx3A1 GLN 411 HB2 -0.01 0.03 0.03 -0.04 2.15 2.16 3mx3A1 GLN 411 HB3 0.00 -0.04 0.04 -0.04 2.02 1.98 3mx3A1 GLN 411 HG2 -0.02 0.13 -0.03 -0.04 2.40 2.44 3mx3A1 GLN 411 HG3 -0.01 -0.10 -0.03 -0.04 2.39 2.20 3mx3A1 GLN 411 HE21 -0.04 0.50 0.05 -0.04 6.97 7.43 3mx3A1 GLN 411 HE22 -0.06 0.42 -0.34 -0.04 7.69 7.66 3mx3A1 LEU 412 H -0.02 0.05 0.18 -0.55 8.37 8.03 3mx3A1 LEU 412 HA -0.14 0.10 0.58 -0.75 4.35 4.14 3mx3A1 LEU 412 HB2 -0.09 -0.04 0.09 -0.04 1.64 1.56 3mx3A1 LEU 412 HB3 -0.14 -0.14 0.05 -0.04 1.64 1.37 3mx3A1 LEU 412 HG -0.40 0.07 0.08 -0.04 1.64 1.35 3mx3A1 LEU 412 HD13 -0.26 -0.03 -0.11 -0.04 0.93 0.49 3mx3A1 LEU 412 HD23 -0.61 0.04 -0.02 -0.04 0.89 0.26 3mx3A1 SER 413 H -0.08 0.07 0.15 -0.55 8.46 8.06 3mx3A1 SER 413 HA -0.04 0.25 0.69 -0.75 4.49 4.64 3mx3A1 SER 413 HB2 -0.04 0.01 0.10 -0.04 3.95 3.98 3mx3A1 SER 413 HB3 -0.04 0.18 0.00 -0.04 3.93 4.03 3mx3A1 GLY 414 H -0.07 0.04 -0.04 -0.55 8.43 7.82 3mx3A1 GLY 414 HA2 -0.05 0.02 0.28 -0.51 4.01 3.75 3mx3A1 GLY 414 HA3 -0.03 0.18 0.65 -0.51 4.01 4.30 3mx3A1 GLU 415 H -0.05 0.04 -0.36 -0.55 8.60 7.68 3mx3A1 GLU 415 HA -0.03 0.19 0.83 -0.75 4.29 4.53 3mx3A1 GLU 415 HB2 -0.04 -0.04 0.11 -0.04 2.09 2.08 3mx3A1 GLU 415 HB3 -0.03 -0.03 0.04 -0.04 1.99 1.92 3mx3A1 GLU 415 HG2 -0.02 0.06 -0.00 -0.04 2.34 2.33 3mx3A1 GLU 415 HG3 -0.03 0.06 -0.07 -0.04 2.34 2.26 3mx3A1 LYS 416 H -0.03 0.23 0.12 -0.55 8.42 8.18 3mx3A1 LYS 416 HA -0.06 0.06 0.15 -0.75 4.32 3.71 3mx3A1 LYS 416 HB2 -0.03 0.13 0.13 -0.04 1.87 2.05 3mx3A1 LYS 416 HB3 -0.03 -0.06 0.18 -0.04 1.79 1.85 3mx3A1 LYS 416 HG2 -0.03 -0.00 -0.16 -0.04 1.46 1.23 3mx3A1 LYS 416 HG3 -0.05 -0.03 -0.09 -0.04 1.46 1.24 3mx3A1 LYS 416 HD2 -0.04 0.18 0.01 -0.04 1.69 1.80 3mx3A1 LYS 416 HD3 -0.02 -0.05 0.04 -0.04 1.68 1.61 3mx3A1 LYS 416 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.90 3mx3A1 LYS 416 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.89 3mx3A1 GLU 417 H -0.03 0.10 -0.04 -0.55 8.60 8.08 3mx3A1 GLU 417 HA -0.00 0.16 0.33 -0.75 4.29 4.02 3mx3A1 GLU 417 HB2 0.01 -0.06 0.09 -0.04 2.09 2.08 3mx3A1 GLU 417 HB3 0.07 0.09 0.00 -0.04 1.99 2.11 3mx3A1 GLU 417 HG2 0.01 -0.07 0.04 -0.04 2.34 2.28 3mx3A1 GLU 417 HG3 0.04 0.05 0.03 -0.04 2.34 2.41 3mx3A1 GLU 418 H -0.06 0.03 -0.20 -0.55 8.60 7.82 3mx3A1 GLU 418 HA -0.14 0.13 0.54 -0.75 4.29 4.06 3mx3A1 GLU 418 HB2 -0.06 -0.03 0.09 -0.04 2.09 2.05 3mx3A1 GLU 418 HB3 -0.07 0.00 0.08 -0.04 1.99 1.96 3mx3A1 GLU 418 HG2 -0.09 0.02 -0.08 -0.04 2.34 2.15 3mx3A1 GLU 418 HG3 -0.08 0.05 0.07 -0.04 2.34 2.33 3mx3A1 ASP 419 H -0.11 0.43 -0.23 -0.55 8.40 7.95 3mx3A1 ASP 419 HA -0.18 0.05 0.50 -0.75 4.63 4.25 3mx3A1 ASP 419 HB2 -0.11 0.15 0.06 -0.04 2.71 2.78 3mx3A1 ASP 419 HB3 -0.15 0.00 -0.02 -0.04 2.70 2.48 3mx3A1 ILE 420 H -0.13 0.64 0.06 -0.55 8.25 8.27 3mx3A1 ILE 420 HA -0.13 0.01 0.51 -0.75 4.18 3.81 3mx3A1 ILE 420 HB -0.05 0.06 0.12 -0.04 1.89 1.99 3mx3A1 ILE 420 HG12 -0.12 -0.01 0.03 -0.04 1.49 1.36 3mx3A1 ILE 420 HG13 -0.10 -0.01 0.06 -0.04 1.21 1.12 3mx3A1 ILE 420 HG23 0.04 0.01 -0.11 -0.04 0.93 0.83 3mx3A1 ILE 420 HD13 -0.05 -0.00 -0.07 -0.04 0.88 0.72 3mx3A1 GLU 421 H -0.42 0.46 -0.26 -0.55 8.60 7.84 3mx3A1 GLU 421 HA -0.90 0.04 0.37 -0.75 4.29 3.05 3mx3A1 GLU 421 HB2 -1.07 0.09 0.13 -0.04 2.09 1.19 3mx3A1 GLU 421 HB3 -0.39 0.10 0.14 -0.04 1.99 1.80 3mx3A1 GLU 421 HG2 -0.25 0.00 -0.17 -0.04 2.34 1.88 3mx3A1 GLU 421 HG3 -0.51 -0.04 0.04 -0.04 2.34 1.79 3mx3A1 LYS 422 H -0.21 0.41 -0.18 -0.55 8.42 7.89 3mx3A1 LYS 422 HA -0.05 0.05 0.50 -0.75 4.32 4.07 3mx3A1 LYS 422 HB2 -0.19 -0.02 0.16 -0.04 1.87 1.78 3mx3A1 LYS 422 HB3 -0.05 0.01 -0.05 -0.04 1.79 1.66 3mx3A1 LYS 422 HG2 -0.02 0.01 0.03 -0.04 1.46 1.43 3mx3A1 LYS 422 HG3 -0.10 0.02 0.06 -0.04 1.46 1.41 3mx3A1 LYS 422 HD2 -0.11 -0.21 -0.09 -0.04 1.69 1.24 3mx3A1 LYS 422 HD3 -0.04 0.13 -0.32 -0.04 1.68 1.41 3mx3A1 LYS 422 HE2 -0.02 0.21 0.04 -0.04 2.99 3.17 3mx3A1 LYS 422 HE3 -0.06 -0.13 -0.00 -0.04 2.99 2.76 3mx3A1 ILE 423 H -0.13 0.59 -0.12 -0.55 8.25 8.04 3mx3A1 ILE 423 HA 0.29 0.01 0.46 -0.75 4.18 4.18 3mx3A1 ILE 423 HB -0.05 0.10 0.17 -0.04 1.89 2.06 3mx3A1 ILE 423 HG12 -0.03 -0.08 -0.01 -0.04 1.49 1.33 3mx3A1 ILE 423 HG13 -0.26 0.10 0.06 -0.04 1.21 1.06 3mx3A1 ILE 423 HG23 0.17 -0.03 -0.05 -0.04 0.93 0.97 3mx3A1 ILE 423 HD13 -0.11 -0.05 -0.28 -0.04 0.88 0.41 3mx3A1 LEU 424 H -0.07 0.64 -0.06 -0.55 8.37 8.33 3mx3A1 LEU 424 HA -0.06 0.00 0.30 -0.75 4.35 3.85 3mx3A1 LEU 424 HB2 0.01 0.00 0.04 -0.04 1.64 1.65 3mx3A1 LEU 424 HB3 0.08 0.00 -0.23 -0.04 1.64 1.45 3mx3A1 LEU 424 HG 0.00 -0.06 -0.04 -0.04 1.64 1.50 3mx3A1 LEU 424 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.84 3mx3A1 LEU 424 HD23 0.08 -0.02 -0.08 -0.04 0.89 0.84 3mx3A1 THR 425 H -0.06 0.47 -0.39 -0.55 8.28 7.76 3mx3A1 THR 425 HA -0.04 0.09 0.44 -0.75 4.39 4.12 3mx3A1 THR 425 HB -0.02 0.04 0.15 -0.04 4.32 4.45 3mx3A1 THR 425 HG23 -0.06 -0.01 -0.08 -0.04 1.22 1.03 3mx3A1 GLN 426 H 0.04 0.59 -0.03 -0.55 8.47 8.53 3mx3A1 GLN 426 HA 0.09 0.03 0.46 -0.75 4.36 4.18 3mx3A1 GLN 426 HB2 0.22 0.08 0.16 -0.04 2.15 2.57 3mx3A1 GLN 426 HB3 0.24 -0.07 -0.03 -0.04 2.02 2.12 3mx3A1 GLN 426 HG2 0.24 0.12 0.09 -0.04 2.40 2.81 3mx3A1 GLN 426 HG3 0.15 -0.04 0.01 -0.04 2.39 2.46 3mx3A1 GLN 426 HE21 0.30 -0.01 -0.05 -0.04 6.97 7.17 3mx3A1 GLN 426 HE22 0.18 0.03 -0.03 -0.04 7.69 7.82 3mx3A1 ARG 427 H -0.47 0.63 -0.18 -0.55 8.46 7.88 3mx3A1 ARG 427 HA -1.08 -0.04 0.40 -0.75 4.34 2.87 3mx3A1 ARG 427 HB2 -0.72 0.03 0.02 -0.04 1.90 1.19 3mx3A1 ARG 427 HB3 -0.22 0.12 0.02 -0.04 1.80 1.68 3mx3A1 ARG 427 HG2 -0.11 0.04 -0.22 -0.04 1.67 1.34 3mx3A1 ARG 427 HG3 -0.24 -0.10 -0.07 -0.04 1.67 1.22 3mx3A1 ARG 427 HD2 -0.00 -0.08 -0.16 -0.04 3.22 2.93 3mx3A1 ARG 427 HD3 -0.05 0.05 -0.12 -0.04 3.22 3.05 3mx3A1 TYR 428 H 0.04 0.60 -0.17 -0.55 8.29 8.21 3mx3A1 TYR 428 HA 0.00 -0.01 0.37 -0.75 4.56 4.17 3mx3A1 TYR 428 HB2 0.00 0.08 0.14 -0.04 3.06 3.24 3mx3A1 TYR 428 HB3 -0.03 0.13 0.21 -0.04 2.98 3.25 3mx3A1 TYR 428 HD2 0.00 0.00 -0.10 -0.04 7.15 7.01 3mx3A1 TYR 428 HE2 -0.04 0.08 -0.04 -0.04 6.85 6.80 3mx3A1 LEU 429 H 0.14 0.48 -0.22 -0.55 8.37 8.22 3mx3A1 LEU 429 HA 0.14 0.07 0.36 -0.75 4.35 4.16 3mx3A1 LEU 429 HB2 0.16 0.05 0.12 -0.04 1.64 1.94 3mx3A1 LEU 429 HB3 0.23 -0.06 0.03 -0.04 1.64 1.80 3mx3A1 LEU 429 HG 0.13 0.16 0.05 -0.04 1.64 1.94 3mx3A1 LEU 429 HD13 0.07 -0.04 -0.08 -0.04 0.93 0.84 3mx3A1 LEU 429 HD23 -0.36 -0.01 0.02 -0.04 0.89 0.49 3mx3A1 ALA 430 H -0.02 0.53 -0.17 -0.55 8.40 8.20 3mx3A1 ALA 430 HA -0.49 0.05 0.44 -0.75 4.34 3.59 3mx3A1 ALA 430 HB3 -0.11 -0.03 0.06 -0.04 1.41 1.29 3mx3A1 SER 431 H 0.03 0.31 -0.74 -0.55 8.46 7.52 3mx3A1 SER 431 HA 0.13 0.00 0.60 -0.75 4.49 4.46 3mx3A1 SER 431 HB2 0.08 0.00 -0.14 -0.04 3.95 3.85 3mx3A1 SER 431 HB3 0.03 0.00 -0.04 -0.04 3.93 3.88 3mx3A1 PHE 432 H 0.22 0.28 -0.24 -0.55 8.34 8.05 3mx3A1 PHE 432 HA -0.14 0.04 0.47 -0.75 4.62 4.23 3mx3A1 PHE 432 HB2 0.01 0.07 0.17 -0.04 3.15 3.36 3mx3A1 PHE 432 HB3 -0.21 0.01 0.12 -0.04 3.06 2.94 3mx3A1 PHE 432 HD2 -0.55 -0.01 0.09 -0.04 7.28 6.77 3mx3A1 PHE 432 HE2 -0.09 -0.01 0.05 -0.04 7.38 7.28 3mx3A1 PHE 432 HZ -0.01 -0.02 0.00 -0.04 7.32 7.25 3mx3A1 GLN 434 HA -0.10 -0.15 0.38 -0.75 4.36 3.73 3mx3A1 GLN 434 HB2 0.06 -0.06 -0.21 -0.04 2.15 1.91 3mx3A1 GLN 434 HB3 -0.27 -0.10 0.06 -0.04 2.02 1.67 3mx3A1 GLN 434 HG2 0.05 0.27 0.28 -0.04 2.40 2.96 3mx3A1 GLN 434 HG3 0.03 0.04 0.04 -0.04 2.39 2.46 3mx3A1 GLN 434 HE21 0.31 0.49 0.17 -0.04 6.97 7.90 3mx3A1 GLN 434 HE22 0.27 0.02 0.09 -0.04 7.69 8.02 3mx3A1 HIS 435 H -0.27 0.36 0.24 -0.55 8.41 8.19 3mx3A1 HIS 435 HA 0.10 0.12 0.50 -0.75 4.63 4.59 3mx3A1 HIS 435 HB2 0.08 0.06 -0.18 -0.04 3.26 3.18 3mx3A1 HIS 435 HB3 0.17 -0.05 0.10 -0.04 3.20 3.38 3mx3A1 HIS 435 HD2 0.06 0.05 -0.17 -0.04 6.97 6.86 3mx3A1 HIS 435 HE1 0.12 -0.26 -0.58 -0.04 7.75 6.99 3mx3A1 PRO 436 HA -0.14 -0.01 0.29 -0.51 4.44 4.06 3mx3A1 PRO 436 HB2 0.06 0.04 0.15 -0.04 2.28 2.49 3mx3A1 PRO 436 HB3 -0.02 -0.04 0.11 -0.04 2.02 2.03 3mx3A1 PRO 436 HG2 0.03 0.09 0.06 -0.04 2.03 2.17 3mx3A1 PRO 436 HG3 -0.05 0.04 0.05 -0.04 2.03 2.02 3mx3A1 PRO 436 HD2 0.06 0.12 0.16 -0.04 3.68 3.98 3mx3A1 PRO 436 HD3 -0.00 0.06 0.10 -0.04 3.65 3.77 3mx3A1 TYR 437 H -0.30 0.08 0.22 -0.55 8.29 7.75 3mx3A1 TYR 437 HA -0.05 -0.07 0.45 -0.75 4.56 4.14 3mx3A1 TYR 437 HB2 -0.00 0.22 0.03 -0.04 3.06 3.27 3mx3A1 TYR 437 HB3 -0.33 0.03 0.17 -0.04 2.98 2.81 3mx3A1 TYR 437 HD2 -0.06 0.07 -0.08 -0.04 7.15 7.04 3mx3A1 TYR 437 HE2 -0.28 0.01 -0.03 -0.04 6.85 6.51 3mx3A1 ASP 438 H 0.21 0.63 -0.43 -0.55 8.40 8.27 3mx3A1 ASP 438 HA 0.52 0.07 0.48 -0.75 4.63 4.95 3mx3A1 ASP 438 HB2 0.28 0.24 0.13 -0.04 2.71 3.32 3mx3A1 ASP 438 HB3 0.29 -0.08 -0.03 -0.04 2.70 2.85 3mx3A1 VAL 439 H 0.11 0.22 -0.13 -0.55 8.24 7.89 3mx3A1 VAL 439 HA 0.17 0.05 0.36 -0.75 4.13 3.96 3mx3A1 VAL 439 HB 0.03 -0.05 0.07 -0.04 2.12 2.13 3mx3A1 VAL 439 HG13 0.10 0.02 -0.07 -0.04 0.97 0.98 3mx3A1 VAL 439 HG23 0.01 0.04 -0.03 -0.04 0.95 0.93 3mx3A1 TYR 440 H 0.18 0.05 -0.20 -0.55 8.29 7.78 3mx3A1 TYR 440 HA 0.16 0.09 0.43 -0.75 4.56 4.49 3mx3A1 TYR 440 HB2 0.06 -0.03 0.06 -0.04 3.06 3.11 3mx3A1 TYR 440 HB3 -0.02 0.07 0.16 -0.04 2.98 3.15 3mx3A1 TYR 440 HD2 -0.04 0.02 -0.02 -0.04 7.15 7.06 3mx3A1 TYR 440 HE2 0.17 0.06 -0.02 -0.04 6.85 7.02 3mx3A1 TYR 441 H 0.06 0.39 -0.16 -0.55 8.29 8.02 3mx3A1 TYR 441 HA -0.15 0.05 0.42 -0.75 4.56 4.13 3mx3A1 TYR 441 HB2 0.19 0.04 0.18 -0.04 3.06 3.42 3mx3A1 TYR 441 HB3 -0.08 -0.01 0.03 -0.04 2.98 2.88 3mx3A1 TYR 441 HD2 0.17 -0.05 -0.07 -0.04 7.15 7.16 3mx3A1 TYR 441 HE2 0.56 -0.01 -0.01 -0.04 6.85 7.34 3mx3A1 ASP 442 H 0.31 0.62 -0.07 -0.55 8.40 8.71 3mx3A1 ASP 442 HA 0.19 -0.01 0.55 -0.75 4.63 4.61 3mx3A1 ASP 442 HB2 0.18 0.11 0.15 -0.04 2.71 3.11 3mx3A1 ASP 442 HB3 0.11 -0.09 0.03 -0.04 2.70 2.71 3mx3A1 TYR 443 H 0.23 0.55 -0.19 -0.55 8.29 8.33 3mx3A1 TYR 443 HA 0.02 0.05 0.46 -0.75 4.56 4.33 3mx3A1 TYR 443 HB2 0.10 0.05 0.02 -0.04 3.06 3.19 3mx3A1 TYR 443 HB3 0.02 0.12 0.19 -0.04 2.98 3.27 3mx3A1 TYR 443 HD2 -0.00 0.07 -0.27 -0.04 7.15 6.91 3mx3A1 TYR 443 HE2 -0.01 -0.04 -0.06 -0.04 6.85 6.71 3mx3A1 ARG 444 H -0.09 0.57 -0.06 -0.55 8.46 8.32 3mx3A1 ARG 444 HA -0.31 -0.00 0.37 -0.75 4.34 3.65 3mx3A1 ARG 444 HB2 -0.08 0.13 0.17 -0.04 1.90 2.08 3mx3A1 ARG 444 HB3 -0.11 -0.06 -0.03 -0.04 1.80 1.56 3mx3A1 ARG 444 HG2 -0.26 -0.02 0.00 -0.04 1.67 1.36 3mx3A1 ARG 444 HG3 -0.70 0.11 0.04 -0.04 1.67 1.08 3mx3A1 ARG 444 HD2 -0.04 -0.02 -0.05 -0.04 3.22 3.07 3mx3A1 ARG 444 HD3 -0.08 0.03 -0.00 -0.04 3.22 3.13 3mx3A1 ARG 445 H -0.01 0.45 -0.22 -0.55 8.46 8.12 3mx3A1 ARG 445 HA -0.05 0.02 0.34 -0.75 4.34 3.90 3mx3A1 ARG 445 HB2 0.12 0.10 0.14 -0.04 1.90 2.22 3mx3A1 ARG 445 HB3 0.05 0.05 0.17 -0.04 1.80 2.03 3mx3A1 ARG 445 HG2 -0.02 -0.08 -0.16 -0.04 1.67 1.38 3mx3A1 ARG 445 HG3 0.02 -0.04 0.07 -0.04 1.67 1.68 3mx3A1 ARG 445 HD2 0.01 -0.23 -0.01 -0.04 3.22 2.95 3mx3A1 ARG 445 HD3 0.19 0.14 0.07 -0.04 3.22 3.58 3mx3A1 THR 446 H -0.11 0.40 -0.16 -0.55 8.28 7.86 3mx3A1 THR 446 HA -0.12 0.14 0.89 -0.75 4.39 4.55 3mx3A1 THR 446 HB 0.08 -0.14 0.00 -0.04 4.32 4.22 3mx3A1 THR 446 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.06 3mx3A1 GLY 447 H -0.34 0.66 0.09 -0.55 8.43 8.30 3mx3A1 GLY 447 HA2 -0.63 0.12 0.33 -0.51 4.01 3.32 3mx3A1 GLY 447 HA3 -0.47 -0.02 0.48 -0.51 4.01 3.49 3mx3A1 TYR 448 H -0.05 0.15 -0.24 -0.55 8.29 7.59 3mx3A1 TYR 448 HA 0.03 0.04 0.63 -0.75 4.56 4.51 3mx3A1 TYR 448 HB2 -0.02 -0.02 -0.13 -0.04 3.06 2.85 3mx3A1 TYR 448 HB3 -0.03 -0.03 -0.04 -0.04 2.98 2.84 3mx3A1 TYR 448 HD2 -0.04 -0.04 -0.11 -0.04 7.15 6.92 3mx3A1 TYR 448 HE2 -0.05 -0.07 -0.03 -0.04 6.85 6.66 3mx3A1 PRO 449 HA 0.14 -0.04 0.32 -0.51 4.44 4.36 3mx3A1 PRO 449 HB2 -0.24 0.12 -0.05 -0.04 2.28 2.08 3mx3A1 PRO 449 HB3 -0.20 -0.06 0.05 -0.04 2.02 1.77 3mx3A1 PRO 449 HG2 -0.72 0.12 -0.09 -0.04 2.03 1.30 3mx3A1 PRO 449 HG3 -1.32 0.01 0.01 -0.04 2.03 0.70 3mx3A1 PRO 449 HD2 0.03 0.17 0.30 -0.04 3.68 4.14 3mx3A1 PRO 449 HD3 -0.04 0.07 0.00 -0.04 3.65 3.64 3mx3A1 VAL 450 H 0.09 0.00 0.13 -0.55 8.24 7.92 3mx3A1 VAL 450 HA 0.14 0.18 0.59 -0.75 4.13 4.28 3mx3A1 VAL 450 HB 0.03 -0.09 0.13 -0.04 2.12 2.15 3mx3A1 VAL 450 HG13 0.03 0.01 -0.08 -0.04 0.97 0.89 3mx3A1 VAL 450 HG23 0.09 -0.00 0.10 -0.04 0.95 1.09 3mx3A1 LEU 451 H 0.06 0.13 0.15 -0.55 8.37 8.16 3mx3A1 LEU 451 HA -0.09 0.17 0.62 -0.75 4.35 4.30 3mx3A1 LEU 451 HB2 -0.18 -0.08 -0.03 -0.04 1.64 1.30 3mx3A1 LEU 451 HB3 -0.14 0.10 -0.05 -0.04 1.64 1.51 3mx3A1 LEU 451 HG -0.58 0.06 -0.05 -0.04 1.64 1.03 3mx3A1 LEU 451 HD13 -0.72 -0.00 -0.07 -0.04 0.93 0.10 3mx3A1 LEU 451 HD23 -0.13 0.01 -0.19 -0.04 0.89 0.55 3mx3A1 PRO 452 HA -0.01 0.01 0.55 -0.51 4.44 4.48 3mx3A1 PRO 452 HB2 -0.01 -0.10 -0.03 -0.04 2.28 2.10 3mx3A1 PRO 452 HB3 -0.01 -0.03 0.08 -0.04 2.02 2.01 3mx3A1 PRO 452 HG2 -0.03 0.06 0.16 -0.04 2.03 2.18 3mx3A1 PRO 452 HG3 -0.01 -0.00 0.15 -0.04 2.03 2.12 3mx3A1 PRO 452 HD2 -0.05 0.21 0.18 -0.04 3.68 3.98 3mx3A1 PRO 452 HD3 -0.04 0.16 0.20 -0.04 3.65 3.93 3mx3A1 ILE 453 H 0.00 0.21 0.19 -0.55 8.25 8.11 3mx3A1 ILE 453 HA -0.00 0.18 0.77 -0.75 4.18 4.37 3mx3A1 ILE 453 HB 0.01 -0.03 0.05 -0.04 1.89 1.89 3mx3A1 ILE 453 HG12 -0.00 0.07 -0.24 -0.04 1.49 1.27 3mx3A1 ILE 453 HG13 -0.01 0.00 -0.68 -0.04 1.21 0.49 3mx3A1 ILE 453 HG23 0.01 0.00 -0.33 -0.04 0.93 0.57 3mx3A1 ILE 453 HD13 0.05 -0.00 -0.12 -0.04 0.88 0.76 3mx3A1 ASN 454 H 0.03 0.28 0.08 -0.55 8.53 8.38 3mx3A1 ASN 454 HA 0.02 0.18 0.91 -0.75 4.76 5.12 3mx3A1 ASN 454 HB2 0.04 -0.01 -0.13 -0.04 2.88 2.73 3mx3A1 ASN 454 HB3 0.07 0.17 0.17 -0.04 2.79 3.15 3mx3A1 ASN 454 HD21 0.04 -0.09 -0.03 -0.04 7.03 6.91 3mx3A1 ASN 454 HD22 0.05 0.09 -0.12 -0.04 7.74 7.72 3mx3A1 PRO 455 HA 0.02 0.36 0.48 -0.51 4.44 4.78 3mx3A1 PRO 455 HB2 0.01 -0.07 0.06 -0.04 2.28 2.23 3mx3A1 PRO 455 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 3mx3A1 PRO 455 HG2 0.01 -0.02 0.08 -0.04 2.03 2.06 3mx3A1 PRO 455 HG3 0.01 0.11 0.04 -0.04 2.03 2.15 3mx3A1 PRO 455 HD2 0.02 0.01 0.24 -0.04 3.68 3.91 3mx3A1 PRO 455 HD3 0.01 0.32 0.11 -0.04 3.65 4.06 3mx3A1 ALA 456 H 0.03 0.05 -0.21 -0.55 8.40 7.71 3mx3A1 ALA 456 HA 0.01 0.12 0.45 -0.75 4.34 4.17 3mx3A1 ALA 456 HB3 0.02 -0.02 0.06 -0.04 1.41 1.43 3mx3A1 THR 457 H 0.06 0.34 -0.26 -0.55 8.28 7.87 3mx3A1 THR 457 HA 0.03 0.15 1.01 -0.75 4.39 4.83 3mx3A1 THR 457 HB 0.23 -0.07 0.01 -0.04 4.32 4.45 3mx3A1 THR 457 HG23 0.10 -0.07 -0.23 -0.04 1.22 0.98 3mx3A1 ASN 458 H 0.07 0.40 0.14 -0.55 8.53 8.59 3mx3A1 ASN 458 HA 0.13 0.04 0.48 -0.75 4.76 4.65 3mx3A1 ASN 458 HB2 0.04 -0.13 0.05 -0.04 2.88 2.80 3mx3A1 ASN 458 HB3 0.03 0.09 0.20 -0.04 2.79 3.06 3mx3A1 ASN 458 HD21 -0.02 0.51 -0.06 -0.04 7.03 7.42 3mx3A1 ASN 458 HD22 0.00 0.18 -0.38 -0.04 7.74 7.51 3mx3A1 ARG 459 H 0.10 0.59 0.39 -0.55 8.46 8.99 3mx3A1 ARG 459 HA 0.00 0.00 0.76 -0.75 4.34 4.35 3mx3A1 ARG 459 HB2 0.05 0.00 0.09 -0.04 1.90 2.00 3mx3A1 ARG 459 HB3 -0.01 0.00 0.11 -0.04 1.80 1.86 3mx3A1 ARG 459 HG2 -0.04 -0.09 -0.00 -0.04 1.67 1.49 3mx3A1 ARG 459 HG3 -0.02 0.00 -0.11 -0.04 1.67 1.50 3mx3A1 ARG 459 HD2 -0.21 0.00 0.02 -0.04 3.22 3.00 3mx3A1 ARG 459 HD3 -0.10 0.00 0.04 -0.04 3.22 3.12 3mx3A1 ASN 460 H -0.01 0.11 -0.10 -0.55 8.53 7.99 3mx3A1 ASN 460 HA -0.06 0.00 0.65 -0.75 4.76 4.60 3mx3A1 ASN 460 HB2 -0.08 0.20 0.25 -0.04 2.88 3.21 3mx3A1 ASN 460 HB3 -0.05 0.00 0.07 -0.04 2.79 2.77 3mx3A1 ASN 460 HD21 -0.12 -0.06 -0.28 -0.04 7.03 6.54 3mx3A1 ASN 460 HD22 -0.08 0.25 -0.18 -0.04 7.74 7.69 3mx3A1 THR 461 H -0.06 0.08 0.11 -0.55 8.28 7.87 3mx3A1 THR 461 HA -0.03 0.14 0.33 -0.75 4.39 4.08 3mx3A1 THR 461 HB -0.03 -0.03 0.12 -0.04 4.32 4.33 3mx3A1 THR 461 HG23 -0.03 -0.00 0.06 -0.04 1.22 1.21 3mx3A1 ASN 463 HA -0.00 0.13 0.26 -0.75 4.76 4.39 3mx3A1 ASN 463 HB2 -0.01 -0.09 0.05 -0.04 2.88 2.79 3mx3A1 ASN 463 HB3 0.00 -0.11 0.01 -0.04 2.79 2.65 3mx3A1 ASN 463 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.98 3mx3A1 ASN 463 HD22 -0.01 -0.09 0.05 -0.04 7.74 7.66 3mx3A1 ASP 464 H -0.01 0.21 0.09 -0.55 8.40 8.14 3mx3A1 ASP 464 HA 0.00 0.10 0.57 -0.75 4.63 4.56 3mx3A1 ASP 464 HB2 -0.01 -0.02 0.15 -0.04 2.71 2.79 3mx3A1 ASP 464 HB3 -0.01 -0.06 0.05 -0.04 2.70 2.64 3mx3A1 ARG 465 H -0.02 0.25 -0.22 -0.55 8.46 7.92 3mx3A1 ARG 465 HA 0.02 0.12 0.73 -0.75 4.34 4.46 3mx3A1 ARG 465 HB2 -0.01 0.12 0.07 -0.04 1.90 2.04 3mx3A1 ARG 465 HB3 -0.01 -0.02 -0.32 -0.04 1.80 1.40 3mx3A1 ARG 465 HG2 -0.04 -0.17 -0.15 -0.04 1.67 1.26 3mx3A1 ARG 465 HG3 -0.06 0.16 -0.45 -0.04 1.67 1.27 3mx3A1 ARG 465 HD2 -0.05 -0.03 -0.10 -0.04 3.22 3.00 3mx3A1 ARG 465 HD3 -0.05 0.10 -0.07 -0.04 3.22 3.17 3mx3A1 LEU 466 H 0.06 0.13 0.12 -0.55 8.37 8.14 3mx3A1 LEU 466 HA -0.09 0.12 0.76 -0.75 4.35 4.38 3mx3A1 LEU 466 HB2 0.19 -0.05 0.10 -0.04 1.64 1.83 3mx3A1 LEU 466 HB3 0.03 0.21 -0.00 -0.04 1.64 1.84 3mx3A1 LEU 466 HG -0.01 -0.00 0.04 -0.04 1.64 1.63 3mx3A1 LEU 466 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 3mx3A1 LEU 466 HD23 0.11 0.05 -0.01 -0.04 0.89 1.00 3mx3A1 PRO 467 HA -0.28 0.09 0.44 -0.51 4.44 4.18 3mx3A1 PRO 467 HB2 -1.41 0.21 -0.11 -0.04 2.28 0.93 3mx3A1 PRO 467 HB3 -0.53 -0.13 0.04 -0.04 2.02 1.36 3mx3A1 PRO 467 HG2 -2.25 -0.02 -0.11 -0.04 2.03 -0.38 3mx3A1 PRO 467 HG3 -0.61 -0.01 -0.00 -0.04 2.03 1.36 3mx3A1 PRO 467 HD2 -0.40 0.05 0.17 -0.04 3.68 3.45 3mx3A1 PRO 467 HD3 -0.27 0.21 0.23 -0.04 3.65 3.77 3mx3A1 ARG 469 HA 0.17 -0.02 0.35 -0.75 4.34 4.09 3mx3A1 ARG 469 HB2 0.13 0.21 0.22 -0.04 1.90 2.42 3mx3A1 ARG 469 HB3 0.10 -0.07 0.16 -0.04 1.80 1.94 3mx3A1 ARG 469 HG2 -0.10 0.08 0.15 -0.04 1.67 1.76 3mx3A1 ARG 469 HG3 -0.08 -0.16 -0.12 -0.04 1.67 1.27 3mx3A1 ARG 469 HD2 0.03 -0.05 0.01 -0.04 3.22 3.17 3mx3A1 ARG 469 HD3 -0.50 -0.07 0.05 -0.04 3.22 2.65 3mx3A1 TRP 470 H 0.58 0.59 0.11 -0.55 7.97 8.71 3mx3A1 TRP 470 HA 0.23 0.19 0.73 -0.75 4.62 5.01 3mx3A1 TRP 470 HB2 0.03 0.07 0.08 -0.04 3.23 3.37 3mx3A1 TRP 470 HB3 0.00 -0.21 0.03 -0.04 3.23 3.02 3mx3A1 TRP 470 HD1 -0.15 -0.09 -0.28 -0.04 7.22 6.66 3mx3A1 TRP 470 HE1 -0.49 -0.10 -0.06 -0.04 10.20 9.52 3mx3A1 TRP 470 HE3 0.15 0.24 0.10 -0.04 7.59 8.05 3mx3A1 TRP 470 HZ2 -0.61 -0.09 -0.04 -0.04 7.44 6.66 3mx3A1 TRP 470 HZ3 0.43 0.11 0.05 -0.04 7.13 7.68 3mx3A1 TRP 470 HH2 -0.24 -0.03 0.00 -0.04 7.19 6.88 3mx3A1 TYR 472 HA 0.11 0.03 0.03 -0.75 4.56 3.99 3mx3A1 TYR 472 HB2 0.07 -0.10 -0.04 -0.04 3.06 2.95 3mx3A1 TYR 472 HB3 -0.03 -0.06 -0.05 -0.04 2.98 2.80 3mx3A1 TYR 472 HD2 0.22 -0.09 -0.05 -0.04 7.15 7.20 3mx3A1 TYR 472 HE2 0.40 0.10 -0.04 -0.04 6.85 7.26 3mx3A1 PRO 473 HA 0.03 0.13 0.53 -0.51 4.44 4.62 3mx3A1 PRO 473 HB2 -0.05 -0.23 0.05 -0.04 2.28 2.01 3mx3A1 PRO 473 HB3 0.01 0.11 0.23 -0.04 2.02 2.33 3mx3A1 PRO 473 HG2 -0.64 -0.06 0.01 -0.04 2.03 1.30 3mx3A1 PRO 473 HG3 -0.13 -0.09 -0.10 -0.04 2.03 1.67 3mx3A1 PRO 473 HD2 -0.13 0.15 0.04 -0.04 3.68 3.71 3mx3A1 PRO 473 HD3 0.10 0.21 -0.24 -0.04 3.65 3.69 3mx3A1 LYS 474 H 0.02 0.18 0.21 -0.55 8.42 8.26 3mx3A1 LYS 474 HA 0.00 0.16 0.48 -0.75 4.32 4.21 3mx3A1 LYS 474 HB2 0.01 0.08 0.17 -0.04 1.87 2.09 3mx3A1 LYS 474 HB3 -0.00 -0.03 0.09 -0.04 1.79 1.80 3mx3A1 LYS 474 HG2 -0.02 0.01 -0.00 -0.04 1.46 1.42 3mx3A1 LYS 474 HG3 -0.04 -0.07 -0.05 -0.04 1.46 1.26 3mx3A1 LYS 474 HD2 -0.00 0.03 0.08 -0.04 1.69 1.76 3mx3A1 LYS 474 HD3 0.00 0.05 0.04 -0.04 1.68 1.73 3mx3A1 LYS 474 HE2 -0.01 0.04 0.00 -0.04 2.99 2.98 3mx3A1 LYS 474 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3mx3A1 SER 475 H 0.01 0.10 -0.18 -0.55 8.46 7.84 3mx3A1 SER 475 HA -0.02 0.05 0.36 -0.75 4.49 4.13 3mx3A1 SER 475 HB2 0.23 0.05 0.01 -0.04 3.95 4.20 3mx3A1 SER 475 HB3 0.11 0.02 0.07 -0.04 3.93 4.09 3mx3A1 GLU 476 H -0.08 0.34 -0.46 -0.55 8.60 7.86 3mx3A1 GLU 476 HA 0.03 0.03 0.54 -0.75 4.29 4.13 3mx3A1 GLU 476 HB2 -0.11 0.26 -0.01 -0.04 2.09 2.18 3mx3A1 GLU 476 HB3 -0.03 -0.01 -0.10 -0.04 1.99 1.82 3mx3A1 GLU 476 HG2 -0.46 -0.12 -0.06 -0.04 2.34 1.66 3mx3A1 GLU 476 HG3 -0.71 0.12 -0.03 -0.04 2.34 1.68 3mx3A1 SER 477 H -0.04 0.37 -0.11 -0.55 8.46 8.13 3mx3A1 SER 477 HA -0.05 0.04 0.72 -0.75 4.49 4.45 3mx3A1 SER 477 HB2 -0.04 -0.03 0.09 -0.04 3.95 3.92 3mx3A1 SER 477 HB3 -0.03 0.03 0.05 -0.04 3.93 3.94 3mx3A1 ASP 478 H -0.13 0.33 -0.23 -0.55 8.40 7.83 3mx3A1 ASP 478 HA -0.23 0.07 0.52 -0.75 4.63 4.24 3mx3A1 ASP 478 HB2 -0.68 0.06 0.09 -0.04 2.71 2.13 3mx3A1 ASP 478 HB3 -0.91 -0.03 -0.02 -0.04 2.70 1.70 3mx3A1 TYR 479 H -0.04 0.44 -0.07 -0.55 8.29 8.07 3mx3A1 TYR 479 HA -0.01 0.24 1.08 -0.75 4.56 5.11 3mx3A1 TYR 479 HB2 0.01 0.05 0.00 -0.04 3.06 3.08 3mx3A1 TYR 479 HB3 0.00 -0.02 0.12 -0.04 2.98 3.04 3mx3A1 TYR 479 HD2 0.00 0.04 -0.00 -0.04 7.15 7.15 3mx3A1 TYR 479 HE2 0.00 -0.04 -0.02 -0.04 6.85 6.75 3mx3A1 ASN 480 H 0.04 0.45 -0.09 -0.55 8.53 8.37 3mx3A1 ASN 480 HA 0.04 0.08 0.71 -0.75 4.76 4.84 3mx3A1 ASN 480 HB2 0.14 0.03 -0.20 -0.04 2.88 2.81 3mx3A1 ASN 480 HB3 0.14 0.07 0.14 -0.04 2.79 3.11 3mx3A1 ASN 480 HD21 0.34 0.59 0.02 -0.04 7.03 7.94 3mx3A1 ASN 480 HD22 0.32 -0.02 -0.01 -0.04 7.74 7.98 3mx3A1 LEU 481 H -0.03 0.21 -0.11 -0.55 8.37 7.89 3mx3A1 LEU 481 HA -0.06 0.13 0.33 -0.75 4.35 4.00 3mx3A1 LEU 481 HB2 -0.05 0.29 0.11 -0.04 1.64 1.95 3mx3A1 LEU 481 HB3 -0.05 -0.08 0.06 -0.04 1.64 1.52 3mx3A1 LEU 481 HG -0.05 -0.07 -0.24 -0.04 1.64 1.24 3mx3A1 LEU 481 HD13 -0.04 0.02 0.08 -0.04 0.93 0.95 3mx3A1 LEU 481 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.81 3mx3A1 GLU 482 H -0.11 0.11 -0.18 -0.55 8.60 7.88 3mx3A1 GLU 482 HA -0.08 0.10 0.34 -0.75 4.29 3.90 3mx3A1 GLU 482 HB2 -0.12 0.02 0.06 -0.04 2.09 2.01 3mx3A1 GLU 482 HB3 -0.29 0.00 0.02 -0.04 1.99 1.68 3mx3A1 GLU 482 HG2 -0.08 0.00 -0.14 -0.04 2.34 2.09 3mx3A1 GLU 482 HG3 -0.07 0.01 0.02 -0.04 2.34 2.27 3mx3A1 HIS 483 H -0.13 0.14 -0.22 -0.55 8.41 7.65 3mx3A1 HIS 483 HA -0.08 0.04 0.43 -0.75 4.63 4.25 3mx3A1 HIS 483 HB2 0.06 0.13 0.02 -0.04 3.26 3.44 3mx3A1 HIS 483 HB3 0.11 -0.05 0.03 -0.04 3.20 3.25 3mx3A1 HIS 483 HD2 -0.00 0.00 -0.09 -0.04 6.97 6.84 3mx3A1 HIS 483 HE1 0.02 0.16 -0.02 -0.04 7.75 7.87 3mx3A1 GLN 484 H -0.16 0.49 -0.16 -0.55 8.47 8.09 3mx3A1 GLN 484 HA -1.29 0.07 0.36 -0.75 4.36 2.75 3mx3A1 GLN 484 HB2 -0.20 0.05 -0.03 -0.04 2.15 1.93 3mx3A1 GLN 484 HB3 -0.17 0.05 0.00 -0.04 2.02 1.86 3mx3A1 GLN 484 HG2 -0.31 -0.05 -0.17 -0.04 2.40 1.83 3mx3A1 GLN 484 HG3 -0.50 0.05 -0.07 -0.04 2.39 1.83 3mx3A1 GLN 484 HE21 0.04 0.01 -0.14 -0.04 6.97 6.84 3mx3A1 GLN 484 HE22 -0.09 0.06 -0.13 -0.04 7.69 7.49 3mx3A1 ASN 485 H -0.14 0.63 -0.13 -0.55 8.53 8.34 3mx3A1 ASN 485 HA -0.06 0.05 0.42 -0.75 4.76 4.42 3mx3A1 ASN 485 HB2 -0.06 0.07 0.17 -0.04 2.88 3.02 3mx3A1 ASN 485 HB3 -0.04 -0.05 -0.01 -0.04 2.79 2.65 3mx3A1 ASN 485 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.93 3mx3A1 ASN 485 HD22 -0.04 -0.06 -0.03 -0.04 7.74 7.57 3mx3A1 GLU 486 H -0.08 0.57 -0.13 -0.55 8.60 8.41 3mx3A1 GLU 486 HA -0.03 -0.01 0.43 -0.75 4.29 3.92 3mx3A1 GLU 486 HB2 -0.04 0.17 0.16 -0.04 2.09 2.33 3mx3A1 GLU 486 HB3 -0.02 -0.05 -0.01 -0.04 1.99 1.87 3mx3A1 GLU 486 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 3mx3A1 GLU 486 HG3 0.00 0.22 0.10 -0.04 2.34 2.62 3mx3A1 ALA 487 H -0.22 0.44 -0.33 -0.55 8.40 7.75 3mx3A1 ALA 487 HA -0.06 -0.01 0.42 -0.75 4.34 3.94 3mx3A1 ALA 487 HB3 -0.17 0.04 0.04 -0.04 1.41 1.28 3mx3A1 LEU 488 H -0.07 0.51 -0.10 -0.55 8.37 8.17 3mx3A1 LEU 488 HA 0.16 0.12 0.42 -0.75 4.35 4.29 3mx3A1 LEU 488 HB2 0.05 0.05 0.06 -0.04 1.64 1.76 3mx3A1 LEU 488 HB3 0.18 -0.11 -0.37 -0.04 1.64 1.30 3mx3A1 LEU 488 HG 0.07 0.14 -0.07 -0.04 1.64 1.75 3mx3A1 LEU 488 HD13 0.08 -0.03 -0.13 -0.04 0.93 0.81 3mx3A1 LEU 488 HD23 0.51 0.01 -0.20 -0.04 0.89 1.17 3mx3A1 GLU 489 H -0.01 0.60 -0.18 -0.55 8.60 8.46 3mx3A1 GLU 489 HA 0.03 -0.05 0.39 -0.75 4.29 3.90 3mx3A1 GLU 489 HB2 -0.00 0.06 0.07 -0.04 2.09 2.18 3mx3A1 GLU 489 HB3 -0.01 0.08 0.11 -0.04 1.99 2.12 3mx3A1 GLU 489 HG2 0.00 -0.04 -0.04 -0.04 2.34 2.22 3mx3A1 GLU 489 HG3 0.00 0.01 -0.12 -0.04 2.34 2.19 3mx3A1 ARG 490 H -0.04 0.46 -0.13 -0.55 8.46 8.20 3mx3A1 ARG 490 HA -0.03 -0.00 0.41 -0.75 4.34 3.96 3mx3A1 ARG 490 HB2 -0.04 0.03 0.16 -0.04 1.90 2.01 3mx3A1 ARG 490 HB3 -0.07 0.10 0.21 -0.04 1.80 2.00 3mx3A1 ARG 490 HG2 -0.07 0.03 -0.12 -0.04 1.67 1.48 3mx3A1 ARG 490 HG3 -0.04 -0.05 0.06 -0.04 1.67 1.60 3mx3A1 ARG 490 HD2 -0.06 -0.09 0.01 -0.04 3.22 3.05 3mx3A1 ARG 490 HD3 -0.04 -0.02 0.01 -0.04 3.22 3.13 3mx3A1 GLN 491 H -0.21 0.49 -0.12 -0.55 8.47 8.09 3mx3A1 GLN 491 HA -0.23 0.06 0.49 -0.75 4.36 3.92 3mx3A1 GLN 491 HB2 -1.22 0.03 0.13 -0.04 2.15 1.05 3mx3A1 GLN 491 HB3 -1.60 0.08 -0.03 -0.04 2.02 0.43 3mx3A1 GLN 491 HG2 -0.20 -0.07 0.06 -0.04 2.40 2.14 3mx3A1 GLN 491 HG3 -0.19 0.02 0.13 -0.04 2.39 2.31 3mx3A1 GLN 491 HE21 0.47 0.10 -0.04 -0.04 6.97 7.45 3mx3A1 GLN 491 HE22 0.02 0.17 -0.24 -0.04 7.69 7.60 3mx3A1 PHE 492 H -0.08 0.28 -0.09 -0.55 8.34 7.89 3mx3A1 PHE 492 HA 0.05 0.26 0.91 -0.75 4.62 5.08 3mx3A1 PHE 492 HB2 0.07 -0.04 0.07 -0.04 3.15 3.21 3mx3A1 PHE 492 HB3 0.05 -0.03 0.19 -0.04 3.06 3.23 3mx3A1 PHE 492 HD2 0.10 -0.00 -0.07 -0.04 7.28 7.26 3mx3A1 PHE 492 HE2 0.13 0.04 -0.12 -0.04 7.38 7.40 3mx3A1 PHE 492 HZ 0.10 0.10 -0.04 -0.04 7.32 7.44 3mx3A1 GLY 493 H 0.06 0.36 -0.02 -0.55 8.43 8.28 3mx3A1 GLY 493 HA2 0.05 0.07 0.39 -0.51 4.01 4.01 3mx3A1 GLY 493 HA3 0.07 0.06 0.66 -0.51 4.01 4.30 3mx3A1 GLY 494 H 0.14 0.50 -0.28 -0.55 8.43 8.24 3mx3A1 GLY 494 HA2 0.06 -0.07 -0.10 -0.51 4.01 3.39 3mx3A1 GLY 494 HA3 0.05 0.17 0.53 -0.51 4.01 4.25 3mx3A1 VAL 495 H 0.13 0.28 -0.27 -0.55 8.24 7.83 3mx3A1 VAL 495 HA 0.07 0.00 0.78 -0.75 4.13 4.23 3mx3A1 VAL 495 HB 0.04 0.00 -0.03 -0.04 2.12 2.08 3mx3A1 VAL 495 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 3mx3A1 VAL 495 HG23 0.04 0.01 -0.14 -0.04 0.95 0.82 3mx3A1 ASP 496 H 0.08 0.15 0.07 -0.55 8.40 8.16 3mx3A1 ASP 496 HA 0.08 0.16 0.59 -0.75 4.63 4.71 3mx3A1 ASP 496 HB2 0.18 -0.07 0.06 -0.04 2.71 2.83 3mx3A1 ASP 496 HB3 0.09 -0.05 0.14 -0.04 2.70 2.84 3mx3A1 ASP 497 H -0.32 0.37 0.09 -0.55 8.40 7.99 3mx3A1 ASP 497 HA -0.08 0.10 0.79 -0.75 4.63 4.69 3mx3A1 ASP 497 HB2 -0.07 -0.06 -0.27 -0.04 2.71 2.27 3mx3A1 ASP 497 HB3 -0.19 0.08 0.02 -0.04 2.70 2.56 3mx3A1 VAL 498 H -0.09 0.08 0.17 -0.55 8.24 7.85 3mx3A1 VAL 498 HA -0.11 0.36 0.48 -0.75 4.13 4.11 3mx3A1 VAL 498 HB -0.21 0.16 0.19 -0.04 2.12 2.23 3mx3A1 VAL 498 HG13 0.02 -0.00 0.03 -0.04 0.97 0.98 3mx3A1 VAL 498 HG23 -0.12 -0.05 0.04 -0.04 0.95 0.78 3mx3A1 ASN 499 H -0.12 -0.10 -0.16 -0.55 8.53 7.61 3mx3A1 ASN 499 HA -0.12 0.31 0.89 -0.75 4.76 5.09 3mx3A1 ASN 499 HB2 -0.08 -0.09 0.02 -0.04 2.88 2.69 3mx3A1 ASN 499 HB3 -0.07 0.02 0.12 -0.04 2.79 2.82 3mx3A1 ASN 499 HD21 -0.08 -0.09 -0.02 -0.04 7.03 6.80 3mx3A1 ASN 499 HD22 -0.07 -0.04 0.00 -0.04 7.74 7.59 3mx3A1 LYS 500 H -0.20 0.26 -0.32 -0.55 8.42 7.61 3mx3A1 LYS 500 HA -0.04 0.07 0.83 -0.75 4.32 4.43 3mx3A1 LYS 500 HB2 -0.69 0.17 0.13 -0.04 1.87 1.44 3mx3A1 LYS 500 HB3 -0.03 0.05 0.06 -0.04 1.79 1.82 3mx3A1 LYS 500 HG2 -0.13 -0.16 -0.07 -0.04 1.46 1.06 3mx3A1 LYS 500 HG3 -0.17 0.02 0.08 -0.04 1.46 1.35 3mx3A1 LYS 500 HD2 0.16 0.06 0.10 -0.04 1.69 1.97 3mx3A1 LYS 500 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 3mx3A1 LYS 500 HE2 0.03 -0.11 0.01 -0.04 2.99 2.88 3mx3A1 LYS 500 HE3 0.12 0.20 0.13 -0.04 2.99 3.41 3mx3A1 LEU 501 H 0.10 0.09 0.08 -0.55 8.37 8.09 3mx3A1 LEU 501 HA 0.06 0.34 0.56 -0.75 4.35 4.56 3mx3A1 LEU 501 HB2 0.07 -0.08 0.05 -0.04 1.64 1.64 3mx3A1 LEU 501 HB3 0.03 -0.02 -0.13 -0.04 1.64 1.49 3mx3A1 LEU 501 HG 0.00 -0.02 -0.07 -0.04 1.64 1.51 3mx3A1 LEU 501 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.81 3mx3A1 LEU 501 HD23 -0.03 0.05 -0.14 -0.04 0.89 0.73 3mx3A1 TRP 503 HA 0.02 0.00 0.24 -0.75 4.62 4.13 3mx3A1 TRP 503 HB2 -0.01 -0.02 0.16 -0.04 3.23 3.32 3mx3A1 TRP 503 HB3 0.01 -0.04 0.10 -0.04 3.23 3.26 3mx3A1 TRP 503 HD1 -0.01 0.04 0.06 -0.04 7.22 7.27 3mx3A1 TRP 503 HE1 -0.02 -0.03 0.01 -0.04 10.20 10.12 3mx3A1 TRP 503 HE3 0.00 0.05 -0.21 -0.04 7.59 7.39 3mx3A1 TRP 503 HZ2 -0.03 -0.08 0.00 -0.04 7.44 7.29 3mx3A1 TRP 503 HZ3 -0.01 0.15 -0.10 -0.04 7.13 7.13 3mx3A1 TRP 503 HH2 -0.03 0.00 -0.00 -0.04 7.19 7.12 3mx3A1 ILE 504 H 0.22 0.25 0.11 -0.55 8.25 8.29 3mx3A1 ILE 504 HA -0.62 0.00 0.39 -0.75 4.18 3.20 3mx3A1 ILE 504 HB -0.03 0.09 0.10 -0.04 1.89 2.01 3mx3A1 ILE 504 HG12 0.09 -0.02 0.06 -0.04 1.49 1.58 3mx3A1 ILE 504 HG13 -0.00 0.04 -0.21 -0.04 1.21 0.99 3mx3A1 ILE 504 HG23 0.29 -0.03 -0.03 -0.04 0.93 1.13 3mx3A1 ILE 504 HD13 -0.02 0.05 -0.06 -0.04 0.88 0.81 3mx3A1 LEU 505 H -0.04 0.07 -0.36 -0.55 8.37 7.50 3mx3A1 LEU 505 HA -0.09 0.22 0.81 -0.75 4.35 4.54 3mx3A1 LEU 505 HB2 -0.00 -0.09 -0.03 -0.04 1.64 1.48 3mx3A1 LEU 505 HB3 -0.05 0.03 0.05 -0.04 1.64 1.63 3mx3A1 LEU 505 HG -0.00 -0.06 -0.11 -0.04 1.64 1.42 3mx3A1 LEU 505 HD13 -0.00 0.02 -0.03 -0.04 0.93 0.87 3mx3A1 LEU 505 HD23 -0.04 0.05 -0.16 -0.04 0.89 0.70 3mx3A1 GLN 506 H -0.19 0.30 -0.46 -0.55 8.47 7.57 3mx3A1 GLN 506 HA -0.07 0.14 0.36 -0.75 4.36 4.03 3mx3A1 GLN 506 HB2 -0.20 0.10 0.06 -0.04 2.15 2.07 3mx3A1 GLN 506 HB3 -0.06 -0.08 0.05 -0.04 2.02 1.88 3mx3A1 GLN 506 HG2 0.01 -0.01 -0.08 -0.04 2.40 2.28 3mx3A1 GLN 506 HG3 0.01 -0.03 -0.37 -0.04 2.39 1.96 3mx3A1 GLN 506 HE21 0.10 -0.01 0.13 -0.04 6.97 7.15 3mx3A1 GLN 506 HE22 0.09 -0.03 0.07 -0.04 7.69 7.77