============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 66 rings ring int. center anis. iso. TYR 4 0.840 -18.356 -5.703 68.498 -99.200 -91.000 TYR 5 0.840 -23.028 -14.119 62.984 -99.200 -91.000 TYR 9 0.840 -27.437 -3.527 60.565 -99.200 -91.000 PHE 20 1.000 -13.080 -6.446 56.131 -99.200 -91.000 TRP 46 1.040 -6.905 -4.401 76.208 -99.200 -91.000 TRP6 46 1.020 -6.252 -5.165 78.351 -99.200 -91.000 TRP 50 1.040 -13.905 5.254 83.479 -99.200 -91.000 TRP6 50 1.020 -14.816 7.422 83.227 -99.200 -91.000 TYR 60 0.840 -21.211 6.870 67.767 -99.200 -91.000 TYR 65 0.840 -24.371 -7.047 56.202 -99.200 -91.000 HIS 66 0.900 -24.755 -13.512 54.112 -99.200 -91.000 TYR 77 0.840 -16.006 -19.975 56.862 -99.200 -91.000 TYR 80 0.840 -21.234 -10.293 52.165 -99.200 -91.000 TYR 83 0.840 -16.927 -1.181 58.909 -99.200 -91.000 PHE 88 1.000 -16.847 5.186 57.631 -99.200 -91.000 PHE 97 1.000 -8.870 2.858 51.081 -99.200 -91.000 PHE 105 1.000 -6.781 -6.002 55.882 -99.200 -91.000 PHE 107 1.000 -8.451 -10.357 66.602 -99.200 -91.000 TYR 124 0.840 -17.716 8.921 53.288 -99.200 -91.000 PHE 128 1.000 -15.191 11.033 49.569 -99.200 -91.000 HIS 133 0.900 -11.147 18.690 34.286 -99.200 -91.000 TYR 145 0.840 -16.758 14.345 20.698 -99.200 -91.000 TYR 165 0.840 10.892 12.051 28.851 -99.200 -91.000 TYR 170 0.840 8.017 16.871 15.999 -99.200 -91.000 PHE 179 1.000 -4.303 11.864 26.063 -99.200 -91.000 PHE 190 1.000 21.917 13.367 31.462 -99.200 -91.000 TRP 193 1.040 10.512 20.283 39.000 -99.200 -91.000 TRP6 193 1.020 8.909 21.891 38.327 -99.200 -91.000 PHE 197 1.000 6.351 19.393 34.747 -99.200 -91.000 PHE 199 1.000 14.584 21.520 26.291 -99.200 -91.000 TYR 205 0.840 1.709 24.325 23.627 -99.200 -91.000 HIS 217 0.900 4.952 13.980 28.095 -99.200 -91.000 TYR 218 0.840 -1.055 10.441 29.981 -99.200 -91.000 PHE 235 1.000 7.155 25.716 33.952 -99.200 -91.000 HIS 246 0.900 -0.327 12.223 43.228 -99.200 -91.000 TYR 248 0.840 -4.516 5.589 43.320 -99.200 -91.000 PHE 253 1.000 -6.143 6.752 48.479 -99.200 -91.000 HIS 261 0.900 -10.604 18.610 46.396 -99.200 -91.000 TYR 262 0.840 -3.372 23.901 40.766 -99.200 -91.000 HIS 271 0.900 -2.289 8.510 33.111 -99.200 -91.000 HIS 273 0.900 2.040 4.174 36.856 -99.200 -91.000 HIS 277 0.900 -1.426 -2.732 40.543 -99.200 -91.000 HIS 286 0.900 -2.957 -10.005 54.891 -99.200 -91.000 HIS 289 0.900 -9.960 -7.276 43.028 -99.200 -91.000 PHE 290 1.000 -7.034 -1.103 40.363 -99.200 -91.000 HIS 304 0.900 -6.492 9.930 31.036 -99.200 -91.000 HIS 306 0.900 -1.347 3.380 33.703 -99.200 -91.000 PHE 319 1.000 -10.380 -3.641 37.578 -99.200 -91.000 TYR 327 0.840 -27.953 0.596 39.876 -99.200 -91.000 TYR 337 0.840 -17.278 -10.209 46.678 -99.200 -91.000 PHE 338 1.000 -20.804 -5.000 49.649 -99.200 -91.000 TRP 342 1.040 -20.090 4.991 41.188 -99.200 -91.000 TRP6 342 1.020 -18.272 5.388 42.654 -99.200 -91.000 HIS 357 0.900 2.059 -7.118 19.496 -99.200 -91.000 TRP 359 1.040 0.064 -8.739 14.773 -99.200 -91.000 TRP6 359 1.020 -1.445 -9.280 13.028 -99.200 -91.000 HIS 360 0.900 -1.352 -7.776 22.337 -99.200 -91.000 PHE 368 1.000 -9.691 -2.409 28.702 -99.200 -91.000 PHE 376 1.000 -1.074 0.366 21.646 -99.200 -91.000 HIS 383 0.900 7.089 1.117 12.616 -99.200 -91.000 TRP 385 1.040 9.907 1.451 8.391 -99.200 -91.000 TRP6 385 1.020 8.182 1.840 6.820 -99.200 -91.000 TRP 425 1.040 -5.549 0.520 3.764 -99.200 -91.000 TRP6 425 1.020 -5.194 2.300 5.277 -99.200 -91.000 TRP 436 1.040 6.320 -5.716 18.220 -99.200 -91.000 TRP6 436 1.020 6.175 -3.447 17.568 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aa1H1 LYS 21 HA 0.12 -0.02 0.19 -0.75 4.32 3.85 1aa1H1 LYS 21 HB2 0.07 0.03 -0.09 -0.04 1.87 1.83 1aa1H1 LYS 21 HB3 0.03 -0.00 0.01 -0.04 1.79 1.79 1aa1H1 LYS 21 HG2 0.03 0.03 -0.01 -0.04 1.46 1.47 1aa1H1 LYS 21 HG3 0.05 -0.04 0.07 -0.04 1.46 1.49 1aa1H1 LYS 21 HD2 0.05 -0.04 -0.04 -0.04 1.69 1.62 1aa1H1 LYS 21 HD3 0.06 0.04 -0.13 -0.04 1.68 1.61 1aa1H1 LYS 21 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1aa1H1 LYS 21 HE3 0.03 -0.02 0.02 -0.04 2.99 2.98 1aa1H1 LEU 22 H 0.06 0.18 0.10 -0.55 8.37 8.16 1aa1H1 LEU 22 HA 0.04 0.11 0.40 -0.75 4.35 4.14 1aa1H1 LEU 22 HB2 0.02 -0.02 0.18 -0.04 1.64 1.78 1aa1H1 LEU 22 HB3 -0.01 0.03 -0.03 -0.04 1.64 1.59 1aa1H1 LEU 22 HG 0.00 0.01 0.02 -0.04 1.64 1.64 1aa1H1 LEU 22 HD13 0.03 0.01 0.02 -0.04 0.93 0.94 1aa1H1 LEU 22 HD23 0.02 -0.00 0.03 -0.04 0.89 0.90 1aa1H1 THR 23 H -0.00 0.07 -0.09 -0.55 8.28 7.71 1aa1H1 THR 23 HA -0.18 0.14 0.51 -0.75 4.39 4.11 1aa1H1 THR 23 HB -0.85 0.03 -0.02 -0.04 4.32 3.45 1aa1H1 THR 23 HG23 -0.37 0.00 0.01 -0.04 1.22 0.82 1aa1H1 TYR 24 H 0.12 0.03 -0.31 -0.55 8.29 7.59 1aa1H1 TYR 24 HA -0.03 0.32 1.01 -0.75 4.56 5.11 1aa1H1 TYR 24 HB2 -0.01 -0.00 0.05 -0.04 3.06 3.06 1aa1H1 TYR 24 HB3 -0.03 -0.02 0.13 -0.04 2.98 3.01 1aa1H1 TYR 24 HD2 -0.04 0.20 -0.04 -0.04 7.15 7.24 1aa1H1 TYR 24 HE2 -0.02 -0.06 0.02 -0.04 6.85 6.75 1aa1H1 TYR 25 H 0.17 0.54 -0.00 -0.55 8.29 8.45 1aa1H1 TYR 25 HA 0.03 0.17 0.93 -0.75 4.56 4.94 1aa1H1 TYR 25 HB2 0.01 -0.02 0.11 -0.04 3.06 3.12 1aa1H1 TYR 25 HB3 0.01 0.08 0.19 -0.04 2.98 3.23 1aa1H1 TYR 25 HD2 0.00 0.03 -0.03 -0.04 7.15 7.12 1aa1H1 TYR 25 HE2 -0.01 -0.04 -0.16 -0.04 6.85 6.60 1aa1H1 THR 26 H -0.09 0.78 0.08 -0.55 8.28 8.50 1aa1H1 THR 26 HA -0.17 0.15 0.78 -0.75 4.39 4.39 1aa1H1 THR 26 HB -0.04 0.00 0.02 -0.04 4.32 4.26 1aa1H1 THR 26 HG23 0.03 -0.06 0.01 -0.04 1.22 1.15 1aa1H1 PRO 27 HA -0.02 0.44 0.40 -0.51 4.44 4.75 1aa1H1 PRO 27 HB2 -0.04 0.01 0.05 -0.04 2.28 2.26 1aa1H1 PRO 27 HB3 -0.24 -0.03 0.05 -0.04 2.02 1.76 1aa1H1 PRO 27 HG2 -0.15 0.01 -0.02 -0.04 2.03 1.83 1aa1H1 PRO 27 HG3 -0.28 -0.00 -0.00 -0.04 2.03 1.71 1aa1H1 PRO 27 HD2 -0.36 0.18 0.07 -0.04 3.68 3.54 1aa1H1 PRO 27 HD3 -1.47 0.09 -0.23 -0.04 3.65 1.99 1aa1H1 GLU 28 H -0.03 0.03 -0.53 -0.55 8.60 7.51 1aa1H1 GLU 28 HA 0.01 0.18 0.75 -0.75 4.29 4.48 1aa1H1 GLU 28 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.11 1aa1H1 GLU 28 HB3 -0.02 -0.04 -0.02 -0.04 1.99 1.88 1aa1H1 GLU 28 HG2 0.02 0.03 -0.39 -0.04 2.34 1.96 1aa1H1 GLU 28 HG3 -0.01 -0.03 -0.07 -0.04 2.34 2.20 1aa1H1 TYR 29 H 0.15 0.46 -0.08 -0.55 8.29 8.27 1aa1H1 TYR 29 HA -0.05 -0.04 0.41 -0.75 4.56 4.13 1aa1H1 TYR 29 HB2 -0.02 -0.03 0.09 -0.04 3.06 3.05 1aa1H1 TYR 29 HB3 0.03 0.08 0.09 -0.04 2.98 3.15 1aa1H1 TYR 29 HD2 -0.15 -0.04 -0.14 -0.04 7.15 6.78 1aa1H1 TYR 29 HE2 -0.14 -0.07 -0.08 -0.04 6.85 6.52 1aa1H1 GLU 30 H -0.53 0.13 0.17 -0.55 8.60 7.82 1aa1H1 GLU 30 HA -0.31 0.13 0.80 -0.75 4.29 4.15 1aa1H1 GLU 30 HB2 -0.27 -0.05 0.17 -0.04 2.09 1.90 1aa1H1 GLU 30 HB3 -0.25 0.04 0.00 -0.04 1.99 1.74 1aa1H1 GLU 30 HG2 -0.14 0.00 0.04 -0.04 2.34 2.20 1aa1H1 GLU 30 HG3 -0.13 0.11 -0.03 -0.04 2.34 2.24 1aa1H1 THR 31 H -0.41 0.14 0.05 -0.55 8.28 7.50 1aa1H1 THR 31 HA -0.41 0.04 0.38 -0.75 4.39 3.65 1aa1H1 THR 31 HB -0.15 0.07 0.01 -0.04 4.32 4.21 1aa1H1 THR 31 HG23 -0.60 0.02 -0.05 -0.04 1.22 0.55 1aa1H1 LEU 32 H -0.05 0.10 0.19 -0.55 8.37 8.07 1aa1H1 LEU 32 HA -0.10 0.21 0.81 -0.75 4.35 4.52 1aa1H1 LEU 32 HB2 0.00 -0.08 0.11 -0.04 1.64 1.62 1aa1H1 LEU 32 HB3 -0.03 -0.04 0.13 -0.04 1.64 1.66 1aa1H1 LEU 32 HG 0.02 0.05 0.05 -0.04 1.64 1.72 1aa1H1 LEU 32 HD13 0.02 0.00 0.02 -0.04 0.93 0.93 1aa1H1 LEU 32 HD23 -0.09 0.04 -0.05 -0.04 0.89 0.75 1aa1H1 ASP 33 H -0.05 0.20 0.16 -0.55 8.40 8.16 1aa1H1 ASP 33 HA -0.04 0.16 0.43 -0.75 4.63 4.42 1aa1H1 ASP 33 HB2 -0.03 -0.01 0.11 -0.04 2.71 2.74 1aa1H1 ASP 33 HB3 -0.02 -0.01 0.12 -0.04 2.70 2.75 1aa1H1 THR 34 H -0.02 -0.04 -0.48 -0.55 8.28 7.19 1aa1H1 THR 34 HA -0.01 0.12 0.82 -0.75 4.39 4.57 1aa1H1 THR 34 HB 0.01 0.00 0.12 -0.04 4.32 4.41 1aa1H1 THR 34 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.14 1aa1H1 ASP 35 H -0.02 0.29 -0.17 -0.55 8.40 7.96 1aa1H1 ASP 35 HA 0.05 0.11 0.60 -0.75 4.63 4.63 1aa1H1 ASP 35 HB2 -0.01 0.13 0.10 -0.04 2.71 2.89 1aa1H1 ASP 35 HB3 0.05 0.07 -0.09 -0.04 2.70 2.69 1aa1H1 ILE 36 H 0.08 0.60 0.34 -0.55 8.25 8.73 1aa1H1 ILE 36 HA -0.16 0.31 0.85 -0.75 4.18 4.42 1aa1H1 ILE 36 HB -0.04 -0.01 0.16 -0.04 1.89 1.96 1aa1H1 ILE 36 HG12 -1.10 -0.03 -0.01 -0.04 1.49 0.30 1aa1H1 ILE 36 HG13 -0.41 0.03 0.07 -0.04 1.21 0.87 1aa1H1 ILE 36 HG23 -0.20 -0.00 -0.14 -0.04 0.93 0.55 1aa1H1 ILE 36 HD13 -0.50 0.00 -0.08 -0.04 0.88 0.26 1aa1H1 LEU 37 H -0.23 0.37 0.29 -0.55 8.37 8.25 1aa1H1 LEU 37 HA 0.11 0.34 1.14 -0.75 4.35 5.18 1aa1H1 LEU 37 HB2 -0.94 -0.11 0.07 -0.04 1.64 0.62 1aa1H1 LEU 37 HB3 -0.01 0.02 -0.02 -0.04 1.64 1.60 1aa1H1 LEU 37 HG -0.15 0.12 -0.18 -0.04 1.64 1.39 1aa1H1 LEU 37 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.79 1aa1H1 LEU 37 HD23 0.03 0.00 -0.16 -0.04 0.89 0.72 1aa1H1 ALA 38 H 0.23 0.73 0.40 -0.55 8.40 9.22 1aa1H1 ALA 38 HA 0.02 0.27 1.13 -0.75 4.34 5.01 1aa1H1 ALA 38 HB3 0.02 -0.00 -0.01 -0.04 1.41 1.38 1aa1H1 ALA 39 H -0.01 0.55 0.27 -0.55 8.40 8.67 1aa1H1 ALA 39 HA -0.34 0.26 0.94 -0.75 4.34 4.44 1aa1H1 ALA 39 HB3 -0.50 -0.03 0.04 -0.04 1.41 0.88 1aa1H1 PHE 40 H 0.01 0.77 0.28 -0.55 8.34 8.85 1aa1H1 PHE 40 HA -0.11 0.19 1.08 -0.75 4.62 5.03 1aa1H1 PHE 40 HB2 -0.09 0.01 0.11 -0.04 3.15 3.13 1aa1H1 PHE 40 HB3 -0.12 0.02 -0.12 -0.04 3.06 2.80 1aa1H1 PHE 40 HD2 -0.08 0.04 -0.18 -0.04 7.28 7.01 1aa1H1 PHE 40 HE2 0.16 0.01 -0.13 -0.04 7.38 7.37 1aa1H1 PHE 40 HZ 0.15 0.15 -0.09 -0.04 7.32 7.48 1aa1H1 ARG 41 H 0.05 0.77 0.33 -0.55 8.46 9.06 1aa1H1 ARG 41 HA 0.01 0.16 0.87 -0.75 4.34 4.63 1aa1H1 ARG 41 HB2 -0.01 -0.05 0.02 -0.04 1.90 1.81 1aa1H1 ARG 41 HB3 0.02 0.00 0.21 -0.04 1.80 1.99 1aa1H1 ARG 41 HG2 0.03 0.03 -0.22 -0.04 1.67 1.46 1aa1H1 ARG 41 HG3 0.03 -0.05 -0.10 -0.04 1.67 1.50 1aa1H1 ARG 41 HD2 0.05 0.18 -0.01 -0.04 3.22 3.40 1aa1H1 ARG 41 HD3 0.04 -0.08 -0.14 -0.04 3.22 3.00 1aa1H1 VAL 42 H 0.05 0.71 0.30 -0.55 8.24 8.76 1aa1H1 VAL 42 HA -0.01 0.20 0.95 -0.75 4.13 4.51 1aa1H1 VAL 42 HB 0.06 -0.07 0.07 -0.04 2.12 2.14 1aa1H1 VAL 42 HG13 -0.03 0.00 -0.19 -0.04 0.97 0.71 1aa1H1 VAL 42 HG23 -0.05 0.01 -0.16 -0.04 0.95 0.71 1aa1H1 SER 43 H 0.02 0.48 0.20 -0.55 8.46 8.61 1aa1H1 SER 43 HA 0.06 0.32 1.00 -0.75 4.49 5.11 1aa1H1 SER 43 HB2 0.04 -0.10 0.24 -0.04 3.95 4.09 1aa1H1 SER 43 HB3 0.03 0.07 0.10 -0.04 3.93 4.08 1aa1H1 PRO 44 HA 0.02 0.06 0.65 -0.51 4.44 4.66 1aa1H1 PRO 44 HB2 0.03 0.18 0.05 -0.04 2.28 2.50 1aa1H1 PRO 44 HB3 0.00 -0.04 0.10 -0.04 2.02 2.04 1aa1H1 PRO 44 HG2 0.12 -0.02 -0.04 -0.04 2.03 2.04 1aa1H1 PRO 44 HG3 0.05 -0.08 -0.08 -0.04 2.03 1.87 1aa1H1 PRO 44 HD2 0.13 0.23 0.17 -0.04 3.68 4.17 1aa1H1 PRO 44 HD3 0.18 0.21 0.02 -0.04 3.65 4.02 1aa1H1 GLN 45 H -0.01 0.56 0.31 -0.55 8.47 8.79 1aa1H1 GLN 45 HA -0.01 0.07 0.50 -0.75 4.36 4.17 1aa1H1 GLN 45 HB2 -0.03 -0.07 0.06 -0.04 2.15 2.07 1aa1H1 GLN 45 HB3 -0.03 0.02 0.04 -0.04 2.02 2.01 1aa1H1 GLN 45 HG2 -0.04 -0.01 -0.62 -0.04 2.40 1.69 1aa1H1 GLN 45 HG3 -0.07 0.03 -0.00 -0.04 2.39 2.31 1aa1H1 GLN 45 HE21 -0.04 -0.11 -0.02 -0.04 6.97 6.76 1aa1H1 GLN 45 HE22 -0.06 0.40 -0.06 -0.04 7.69 7.92 1aa1H1 PRO 46 HA 0.01 0.01 0.47 -0.51 4.44 4.43 1aa1H1 PRO 46 HB2 -0.00 -0.00 0.02 -0.04 2.28 2.25 1aa1H1 PRO 46 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 1aa1H1 PRO 46 HG2 -0.01 0.02 0.12 -0.04 2.03 2.11 1aa1H1 PRO 46 HG3 -0.01 0.02 0.09 -0.04 2.03 2.10 1aa1H1 PRO 46 HD2 -0.01 0.09 0.23 -0.04 3.68 3.95 1aa1H1 PRO 46 HD3 -0.00 0.16 0.17 -0.04 3.65 3.94 1aa1H1 GLY 47 H 0.01 0.12 0.11 -0.55 8.43 8.12 1aa1H1 GLY 47 HA2 -0.00 -0.05 0.29 -0.51 4.01 3.74 1aa1H1 GLY 47 HA3 -0.01 0.18 0.64 -0.51 4.01 4.32 1aa1H1 VAL 48 H -0.00 0.51 -0.21 -0.55 8.24 7.99 1aa1H1 VAL 48 HA -0.02 0.14 0.83 -0.75 4.13 4.33 1aa1H1 VAL 48 HB -0.01 0.07 0.17 -0.04 2.12 2.32 1aa1H1 VAL 48 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.83 1aa1H1 VAL 48 HG23 -0.02 0.02 -0.09 -0.04 0.95 0.82 1aa1H1 PRO 49 HA -0.08 0.15 0.48 -0.51 4.44 4.48 1aa1H1 PRO 49 HB2 -0.11 -0.10 0.00 -0.04 2.28 2.03 1aa1H1 PRO 49 HB3 -0.06 0.08 0.09 -0.04 2.02 2.09 1aa1H1 PRO 49 HG2 -0.07 -0.15 0.07 -0.04 2.03 1.84 1aa1H1 PRO 49 HG3 -0.04 0.09 0.07 -0.04 2.03 2.11 1aa1H1 PRO 49 HD2 -0.03 0.11 0.28 -0.04 3.68 4.00 1aa1H1 PRO 49 HD3 -0.03 0.28 0.12 -0.04 3.65 3.98 1aa1H1 PRO 50 HA -0.50 0.13 0.32 -0.51 4.44 3.89 1aa1H1 PRO 50 HB2 -0.45 -0.04 0.09 -0.04 2.28 1.84 1aa1H1 PRO 50 HB3 -1.03 0.06 0.00 -0.04 2.02 1.01 1aa1H1 PRO 50 HG2 -0.36 0.06 0.06 -0.04 2.03 1.75 1aa1H1 PRO 50 HG3 -1.12 0.10 0.06 -0.04 2.03 1.03 1aa1H1 PRO 50 HD2 -0.19 0.08 0.17 -0.04 3.68 3.70 1aa1H1 PRO 50 HD3 -0.15 0.19 0.22 -0.04 3.65 3.88 1aa1H1 GLU 51 H -0.33 0.16 -0.08 -0.55 8.60 7.81 1aa1H1 GLU 51 HA -0.72 0.07 0.29 -0.75 4.29 3.18 1aa1H1 GLU 51 HB2 -0.26 -0.01 0.00 -0.04 2.09 1.78 1aa1H1 GLU 51 HB3 -0.63 0.07 -0.01 -0.04 1.99 1.38 1aa1H1 GLU 51 HG2 -0.24 0.07 0.00 -0.04 2.34 2.13 1aa1H1 GLU 51 HG3 -0.63 0.02 0.01 -0.04 2.34 1.69 1aa1H1 GLU 52 H -0.16 0.14 -0.37 -0.55 8.60 7.66 1aa1H1 GLU 52 HA -0.06 0.07 0.48 -0.75 4.29 4.03 1aa1H1 GLU 52 HB2 -0.05 -0.04 0.06 -0.04 2.09 2.02 1aa1H1 GLU 52 HB3 -0.05 0.14 0.05 -0.04 1.99 2.08 1aa1H1 GLU 52 HG2 0.01 0.02 0.00 -0.04 2.34 2.32 1aa1H1 GLU 52 HG3 0.01 0.02 -0.14 -0.04 2.34 2.19 1aa1H1 ALA 53 H -0.13 0.50 -0.15 -0.55 8.40 8.07 1aa1H1 ALA 53 HA -0.02 0.03 0.35 -0.75 4.34 3.95 1aa1H1 ALA 53 HB3 -0.08 0.04 0.01 -0.04 1.41 1.34 1aa1H1 GLY 54 H -0.17 0.70 -0.05 -0.55 8.43 8.36 1aa1H1 GLY 54 HA2 -0.10 0.02 0.32 -0.51 4.01 3.73 1aa1H1 GLY 54 HA3 -0.10 0.05 0.23 -0.51 4.01 3.67 1aa1H1 ALA 55 H -0.09 0.48 -0.30 -0.55 8.40 7.95 1aa1H1 ALA 55 HA 0.07 0.05 0.29 -0.75 4.34 4.00 1aa1H1 ALA 55 HB3 0.07 0.02 0.09 -0.04 1.41 1.54 1aa1H1 ALA 56 H -0.10 0.52 -0.31 -0.55 8.40 7.96 1aa1H1 ALA 56 HA -0.31 -0.04 0.39 -0.75 4.34 3.63 1aa1H1 ALA 56 HB3 -0.16 0.04 0.09 -0.04 1.41 1.34 1aa1H1 VAL 57 H -0.20 0.52 -0.16 -0.55 8.24 7.85 1aa1H1 VAL 57 HA -0.36 0.02 0.30 -0.75 4.13 3.34 1aa1H1 VAL 57 HB -0.25 0.09 0.07 -0.04 2.12 1.98 1aa1H1 VAL 57 HG13 -0.87 -0.02 -0.18 -0.04 0.97 -0.13 1aa1H1 VAL 57 HG23 -0.29 0.06 -0.06 -0.04 0.95 0.62 1aa1H1 ALA 58 H -0.15 0.45 -0.28 -0.55 8.40 7.87 1aa1H1 ALA 58 HA -0.06 0.03 0.24 -0.75 4.34 3.80 1aa1H1 ALA 58 HB3 0.01 0.03 -0.14 -0.04 1.41 1.27 1aa1H1 ALA 59 H -0.42 0.57 -0.13 -0.55 8.40 7.87 1aa1H1 ALA 59 HA -0.84 -0.08 0.38 -0.75 4.34 3.05 1aa1H1 ALA 59 HB3 -0.98 -0.03 0.04 -0.04 1.41 0.40 1aa1H1 GLU 60 H -0.41 0.67 -0.08 -0.55 8.60 8.24 1aa1H1 GLU 60 HA -0.21 0.07 0.29 -0.75 4.29 3.69 1aa1H1 GLU 60 HB2 -0.43 0.14 0.05 -0.04 2.09 1.81 1aa1H1 GLU 60 HB3 -0.24 -0.09 -0.03 -0.04 1.99 1.59 1aa1H1 GLU 60 HG2 -0.87 -0.00 0.03 -0.04 2.34 1.45 1aa1H1 GLU 60 HG3 -1.55 -0.09 -0.03 -0.04 2.34 0.62 1aa1H1 SER 61 H -0.10 0.25 -0.66 -0.55 8.46 7.40 1aa1H1 SER 61 HA 0.03 0.10 0.92 -0.75 4.49 4.79 1aa1H1 SER 61 HB2 0.21 0.03 0.29 -0.04 3.95 4.45 1aa1H1 SER 61 HB3 0.06 -0.14 0.10 -0.04 3.93 3.92 1aa1H1 SER 62 H -0.02 0.44 -0.40 -0.55 8.46 7.93 1aa1H1 SER 62 HA 0.08 0.14 0.76 -0.75 4.49 4.71 1aa1H1 SER 62 HB2 0.13 0.06 0.26 -0.04 3.95 4.36 1aa1H1 SER 62 HB3 0.23 0.07 -0.02 -0.04 3.93 4.17 1aa1H1 THR 63 H 0.12 -0.05 0.16 -0.55 8.28 7.96 1aa1H1 THR 63 HA 0.03 0.10 0.48 -0.75 4.39 4.24 1aa1H1 THR 63 HB 0.09 -0.07 0.13 -0.04 4.32 4.43 1aa1H1 THR 63 HG23 0.09 0.03 -0.06 -0.04 1.22 1.24 1aa1H1 GLY 64 H 0.17 -0.04 0.08 -0.55 8.43 8.09 1aa1H1 GLY 64 HA2 0.01 -0.12 0.37 -0.51 4.01 3.76 1aa1H1 GLY 64 HA3 -0.17 0.12 0.20 -0.51 4.01 3.65 1aa1H1 THR 65 H 0.01 0.18 0.09 -0.55 8.28 8.01 1aa1H1 THR 65 HA 0.05 0.20 0.79 -0.75 4.39 4.69 1aa1H1 THR 65 HB -0.05 0.08 -0.14 -0.04 4.32 4.18 1aa1H1 THR 65 HG23 -0.09 -0.05 -0.02 -0.04 1.22 1.02 1aa1H1 TRP 66 H 0.31 0.20 0.11 -0.55 7.97 8.04 1aa1H1 TRP 66 HA 0.03 0.08 0.41 -0.75 4.62 4.38 1aa1H1 TRP 66 HB2 0.03 0.01 0.10 -0.04 3.23 3.32 1aa1H1 TRP 66 HB3 0.03 0.04 0.11 -0.04 3.23 3.37 1aa1H1 TRP 66 HD1 0.01 0.04 0.08 -0.04 7.22 7.32 1aa1H1 TRP 66 HE1 0.01 0.01 -0.00 -0.04 10.20 10.18 1aa1H1 TRP 66 HE3 0.02 0.01 -0.12 -0.04 7.59 7.45 1aa1H1 TRP 66 HZ2 0.02 -0.00 -0.03 -0.04 7.44 7.38 1aa1H1 TRP 66 HZ3 0.02 -0.01 -0.04 -0.04 7.13 7.06 1aa1H1 TRP 66 HH2 0.02 -0.01 -0.03 -0.04 7.19 7.13 1aa1H1 THR 67 H -0.79 0.13 -0.30 -0.55 8.28 6.76 1aa1H1 THR 67 HA -0.39 0.16 0.77 -0.75 4.39 4.18 1aa1H1 THR 67 HB -2.61 -0.01 -0.18 -0.04 4.32 1.47 1aa1H1 THR 67 HG23 -0.83 0.02 -0.22 -0.04 1.22 0.15 1aa1H1 THR 68 H -0.19 0.13 0.10 -0.55 8.28 7.77 1aa1H1 THR 68 HA -0.12 0.08 0.53 -0.75 4.39 4.13 1aa1H1 THR 68 HB -0.06 -0.01 0.08 -0.04 4.32 4.29 1aa1H1 THR 68 HG23 -0.02 -0.01 -0.16 -0.04 1.22 0.99 1aa1H1 VAL 69 H -0.10 0.21 0.21 -0.55 8.24 8.00 1aa1H1 VAL 69 HA -0.04 0.19 0.89 -0.75 4.13 4.42 1aa1H1 VAL 69 HB -0.26 -0.08 0.06 -0.04 2.12 1.80 1aa1H1 VAL 69 HG13 -0.16 0.07 -0.17 -0.04 0.97 0.67 1aa1H1 VAL 69 HG23 -0.16 -0.02 0.06 -0.04 0.95 0.79 1aa1H1 TRP 70 H 0.22 0.23 0.13 -0.55 7.97 8.00 1aa1H1 TRP 70 HA -0.03 0.11 0.41 -0.75 4.62 4.36 1aa1H1 TRP 70 HB2 -0.02 0.05 0.07 -0.04 3.23 3.29 1aa1H1 TRP 70 HB3 -0.03 0.04 0.11 -0.04 3.23 3.31 1aa1H1 TRP 70 HD1 -0.03 0.02 0.08 -0.04 7.22 7.25 1aa1H1 TRP 70 HE1 -0.02 0.04 0.01 -0.04 10.20 10.19 1aa1H1 TRP 70 HE3 -0.02 -0.01 -0.26 -0.04 7.59 7.27 1aa1H1 TRP 70 HZ2 -0.01 0.02 -0.02 -0.04 7.44 7.39 1aa1H1 TRP 70 HZ3 -0.01 0.03 -0.06 -0.04 7.13 7.05 1aa1H1 TRP 70 HH2 -0.01 0.03 -0.03 -0.04 7.19 7.14 1aa1H1 THR 71 H -0.92 0.08 -0.26 -0.55 8.28 6.63 1aa1H1 THR 71 HA -0.76 0.12 0.42 -0.75 4.39 3.41 1aa1H1 THR 71 HB -0.47 0.07 -0.04 -0.04 4.32 3.84 1aa1H1 THR 71 HG23 -1.38 0.01 0.01 -0.04 1.22 -0.17 1aa1H1 ASP 72 H -0.19 0.29 -0.30 -0.55 8.40 7.65 1aa1H1 ASP 72 HA -0.10 0.05 0.36 -0.75 4.63 4.18 1aa1H1 ASP 72 HB2 -0.06 0.15 0.11 -0.04 2.71 2.88 1aa1H1 ASP 72 HB3 -0.04 -0.02 0.03 -0.04 2.70 2.63 1aa1H1 GLY 73 H -0.01 0.33 -0.46 -0.55 8.43 7.75 1aa1H1 GLY 73 HA2 0.02 0.08 0.48 -0.51 4.01 4.08 1aa1H1 GLY 73 HA3 0.06 0.02 0.31 -0.51 4.01 3.89 1aa1H1 LEU 74 H -0.04 0.51 -0.38 -0.55 8.37 7.92 1aa1H1 LEU 74 HA 0.03 0.11 0.72 -0.75 4.35 4.46 1aa1H1 LEU 74 HB2 -0.07 0.09 0.08 -0.04 1.64 1.70 1aa1H1 LEU 74 HB3 0.00 -0.05 0.14 -0.04 1.64 1.70 1aa1H1 LEU 74 HG -0.01 -0.01 0.06 -0.04 1.64 1.64 1aa1H1 LEU 74 HD13 0.01 -0.02 0.02 -0.04 0.93 0.90 1aa1H1 LEU 74 HD23 0.17 0.00 -0.08 -0.04 0.89 0.94 1aa1H1 THR 75 H -0.01 0.35 -0.20 -0.55 8.28 7.87 1aa1H1 THR 75 HA 0.02 0.20 0.83 -0.75 4.39 4.69 1aa1H1 THR 75 HB -0.00 -0.02 -0.18 -0.04 4.32 4.07 1aa1H1 THR 75 HG23 0.05 -0.07 -0.02 -0.04 1.22 1.13 1aa1H1 ASN 76 H 0.11 0.22 0.05 -0.55 8.53 8.36 1aa1H1 ASN 76 HA 0.03 0.18 0.83 -0.75 4.76 5.04 1aa1H1 ASN 76 HB2 0.02 0.09 0.04 -0.04 2.88 3.00 1aa1H1 ASN 76 HB3 0.05 0.02 0.21 -0.04 2.79 3.03 1aa1H1 ASN 76 HD21 -0.03 0.04 -0.03 -0.04 7.03 6.97 1aa1H1 ASN 76 HD22 -0.02 0.05 0.03 -0.04 7.74 7.76 1aa1H1 LEU 77 H 0.03 0.33 0.02 -0.55 8.37 8.20 1aa1H1 LEU 77 HA 0.17 0.11 0.43 -0.75 4.35 4.30 1aa1H1 LEU 77 HB2 0.01 0.06 0.12 -0.04 1.64 1.79 1aa1H1 LEU 77 HB3 0.01 0.02 0.01 -0.04 1.64 1.64 1aa1H1 LEU 77 HG 0.04 0.02 0.04 -0.04 1.64 1.70 1aa1H1 LEU 77 HD13 -0.00 0.04 -0.09 -0.04 0.93 0.84 1aa1H1 LEU 77 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 1aa1H1 ASP 78 H -0.01 0.09 -0.30 -0.55 8.40 7.63 1aa1H1 ASP 78 HA -0.08 0.13 0.45 -0.75 4.63 4.38 1aa1H1 ASP 78 HB2 -0.04 -0.03 0.00 -0.04 2.71 2.60 1aa1H1 ASP 78 HB3 -0.06 0.07 0.03 -0.04 2.70 2.70 1aa1H1 ARG 79 H -0.05 0.33 -0.33 -0.55 8.46 7.86 1aa1H1 ARG 79 HA -0.18 0.10 0.56 -0.75 4.34 4.07 1aa1H1 ARG 79 HB2 -0.16 -0.08 0.10 -0.04 1.90 1.72 1aa1H1 ARG 79 HB3 -0.39 0.15 0.11 -0.04 1.80 1.63 1aa1H1 ARG 79 HG2 -0.65 0.02 0.04 -0.04 1.67 1.03 1aa1H1 ARG 79 HG3 -0.24 -0.03 0.08 -0.04 1.67 1.43 1aa1H1 ARG 79 HD2 -0.13 -0.03 0.03 -0.04 3.22 3.04 1aa1H1 ARG 79 HD3 -0.43 0.02 -0.01 -0.04 3.22 2.76 1aa1H1 TYR 80 H 0.03 0.20 -0.33 -0.55 8.29 7.64 1aa1H1 TYR 80 HA -0.01 0.19 0.87 -0.75 4.56 4.86 1aa1H1 TYR 80 HB2 -0.02 -0.03 0.03 -0.04 3.06 3.00 1aa1H1 TYR 80 HB3 -0.03 0.03 0.05 -0.04 2.98 3.00 1aa1H1 TYR 80 HD2 -0.03 0.03 -0.10 -0.04 7.15 7.01 1aa1H1 TYR 80 HE2 -0.02 -0.02 -0.07 -0.04 6.85 6.69 1aa1H1 LYS 81 H 0.01 0.12 -0.04 -0.55 8.42 7.96 1aa1H1 LYS 81 HA 0.13 -0.03 0.58 -0.75 4.32 4.24 1aa1H1 LYS 81 HB2 0.11 -0.01 0.11 -0.04 1.87 2.04 1aa1H1 LYS 81 HB3 0.00 -0.02 0.12 -0.04 1.79 1.86 1aa1H1 LYS 81 HG2 -0.09 0.03 0.09 -0.04 1.46 1.45 1aa1H1 LYS 81 HG3 -0.11 0.08 -0.33 -0.04 1.46 1.06 1aa1H1 LYS 81 HD2 -0.48 0.05 -0.07 -0.04 1.69 1.16 1aa1H1 LYS 81 HD3 -0.23 -0.17 -0.03 -0.04 1.68 1.20 1aa1H1 LYS 81 HE2 -0.15 -0.04 0.04 -0.04 2.99 2.79 1aa1H1 LYS 81 HE3 -0.21 0.03 -0.03 -0.04 2.99 2.74 1aa1H1 GLY 82 H 0.16 0.02 0.22 -0.55 8.43 8.28 1aa1H1 GLY 82 HA2 -0.14 0.30 0.86 -0.51 4.01 4.52 1aa1H1 GLY 82 HA3 -0.10 0.07 0.32 -0.51 4.01 3.79 1aa1H1 ARG 83 H -0.20 0.45 0.32 -0.55 8.46 8.48 1aa1H1 ARG 83 HA -0.00 0.28 1.09 -0.75 4.34 4.95 1aa1H1 ARG 83 HB2 -0.41 -0.02 0.08 -0.04 1.90 1.51 1aa1H1 ARG 83 HB3 -0.20 -0.04 -0.16 -0.04 1.80 1.36 1aa1H1 ARG 83 HG2 -0.19 0.03 -0.07 -0.04 1.67 1.39 1aa1H1 ARG 83 HG3 -0.20 0.10 -0.35 -0.04 1.67 1.18 1aa1H1 ARG 83 HD2 -1.10 -0.08 -0.07 -0.04 3.22 1.92 1aa1H1 ARG 83 HD3 -0.32 -0.02 -0.06 -0.04 3.22 2.78 1aa1H1 CYS 84 H 0.09 0.79 0.31 -0.55 8.50 9.15 1aa1H1 CYS 84 HA 0.08 0.28 0.87 -0.75 4.58 5.05 1aa1H1 CYS 84 HB2 0.07 0.13 -0.02 -0.04 2.97 3.11 1aa1H1 CYS 84 HB3 0.23 -0.02 0.15 -0.04 2.97 3.30 1aa1H1 TYR 85 H 0.03 0.40 0.25 -0.55 8.29 8.42 1aa1H1 TYR 85 HA 0.04 0.13 0.59 -0.75 4.56 4.57 1aa1H1 TYR 85 HB2 0.19 0.12 0.07 -0.04 3.06 3.40 1aa1H1 TYR 85 HB3 0.20 -0.04 -0.08 -0.04 2.98 3.03 1aa1H1 TYR 85 HD2 0.12 0.09 -0.12 -0.04 7.15 7.21 1aa1H1 TYR 85 HE2 0.10 0.00 -0.28 -0.04 6.85 6.63 1aa1H1 HIS 86 H -0.06 0.27 0.14 -0.55 8.41 8.22 1aa1H1 HIS 86 HA 0.11 0.13 0.64 -0.75 4.63 4.76 1aa1H1 HIS 86 HB2 -0.02 0.14 -0.27 -0.04 3.26 3.07 1aa1H1 HIS 86 HB3 -0.31 -0.08 -0.02 -0.04 3.20 2.74 1aa1H1 HIS 86 HD2 0.04 0.08 0.12 -0.04 6.97 7.16 1aa1H1 HIS 86 HE1 0.01 -0.04 -0.10 -0.04 7.75 7.57 1aa1H1 ILE 87 H -0.50 0.30 0.19 -0.55 8.25 7.70 1aa1H1 ILE 87 HA 0.04 0.33 1.00 -0.75 4.18 4.80 1aa1H1 ILE 87 HB -0.09 -0.03 0.01 -0.04 1.89 1.73 1aa1H1 ILE 87 HG12 -0.03 0.06 -0.10 -0.04 1.49 1.39 1aa1H1 ILE 87 HG13 0.12 -0.09 -0.58 -0.04 1.21 0.62 1aa1H1 ILE 87 HG23 -0.11 -0.02 -0.19 -0.04 0.93 0.57 1aa1H1 ILE 87 HD13 -0.40 -0.01 -0.23 -0.04 0.88 0.20 1aa1H1 GLU 88 H 0.12 0.53 0.28 -0.55 8.60 8.98 1aa1H1 GLU 88 HA 0.06 0.14 0.72 -0.75 4.29 4.45 1aa1H1 GLU 88 HB2 0.13 0.03 0.13 -0.04 2.09 2.34 1aa1H1 GLU 88 HB3 0.15 0.01 -0.12 -0.04 1.99 2.00 1aa1H1 GLU 88 HG2 0.34 0.04 0.07 -0.04 2.34 2.75 1aa1H1 GLU 88 HG3 0.17 0.04 -0.06 -0.04 2.34 2.45 1aa1H1 PRO 89 HA -0.14 0.10 0.60 -0.51 4.44 4.49 1aa1H1 PRO 89 HB2 -0.00 -0.01 -0.00 -0.04 2.28 2.22 1aa1H1 PRO 89 HB3 -0.10 0.05 0.11 -0.04 2.02 2.05 1aa1H1 PRO 89 HG2 0.09 0.03 0.08 -0.04 2.03 2.19 1aa1H1 PRO 89 HG3 0.27 0.02 0.06 -0.04 2.03 2.33 1aa1H1 PRO 89 HD2 0.08 0.11 0.21 -0.04 3.68 4.04 1aa1H1 PRO 89 HD3 0.11 0.15 0.17 -0.04 3.65 4.04 1aa1H1 VAL 90 H -0.23 0.58 0.37 -0.55 8.24 8.42 1aa1H1 VAL 90 HA -0.00 0.08 0.76 -0.75 4.13 4.21 1aa1H1 VAL 90 HB -0.10 0.07 0.02 -0.04 2.12 2.07 1aa1H1 VAL 90 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.69 1aa1H1 VAL 90 HG23 0.01 -0.02 -0.23 -0.04 0.95 0.66 1aa1H1 ALA 91 H -0.01 0.14 0.09 -0.55 8.40 8.08 1aa1H1 ALA 91 HA -0.02 0.01 0.48 -0.75 4.34 4.05 1aa1H1 ALA 91 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1aa1H1 GLY 92 H -0.02 0.11 0.19 -0.55 8.43 8.16 1aa1H1 GLY 92 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.78 1aa1H1 GLY 92 HA3 -0.01 0.04 0.32 -0.51 4.01 3.86 1aa1H1 GLU 93 H -0.05 0.33 -0.15 -0.55 8.60 8.18 1aa1H1 GLU 93 HA -0.02 0.17 0.89 -0.75 4.29 4.57 1aa1H1 GLU 93 HB2 -0.02 0.07 -0.31 -0.04 2.09 1.78 1aa1H1 GLU 93 HB3 -0.07 -0.00 -0.15 -0.04 1.99 1.73 1aa1H1 GLU 93 HG2 -0.02 -0.01 -0.15 -0.04 2.34 2.12 1aa1H1 GLU 93 HG3 -0.04 0.12 -0.23 -0.04 2.34 2.16 1aa1H1 GLU 94 H -0.03 0.17 0.06 -0.55 8.60 8.26 1aa1H1 GLU 94 HA -0.04 0.04 0.73 -0.75 4.29 4.27 1aa1H1 GLU 94 HB2 -0.02 -0.01 0.07 -0.04 2.09 2.09 1aa1H1 GLU 94 HB3 -0.01 0.03 0.14 -0.04 1.99 2.11 1aa1H1 GLU 94 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.28 1aa1H1 GLU 94 HG3 -0.01 0.06 -0.16 -0.04 2.34 2.19 1aa1H1 ASN 95 H -0.08 0.11 0.20 -0.55 8.53 8.22 1aa1H1 ASN 95 HA -0.10 -0.04 0.34 -0.75 4.76 4.21 1aa1H1 ASN 95 HB2 0.01 -0.09 -0.05 -0.04 2.88 2.71 1aa1H1 ASN 95 HB3 0.01 0.15 -0.05 -0.04 2.79 2.86 1aa1H1 ASN 95 HD21 0.06 0.05 -0.15 -0.04 7.03 6.95 1aa1H1 ASN 95 HD22 0.04 0.00 -0.09 -0.04 7.74 7.65 1aa1H1 GLN 96 H -0.37 0.16 -0.04 -0.55 8.47 7.67 1aa1H1 GLN 96 HA -0.02 0.40 0.99 -0.75 4.36 4.97 1aa1H1 GLN 96 HB2 -0.05 0.11 -0.37 -0.04 2.15 1.79 1aa1H1 GLN 96 HB3 -0.10 -0.12 -0.12 -0.04 2.02 1.64 1aa1H1 GLN 96 HG2 -0.01 -0.04 -0.27 -0.04 2.40 2.03 1aa1H1 GLN 96 HG3 0.01 0.10 -0.24 -0.04 2.39 2.22 1aa1H1 GLN 96 HE21 0.02 -0.02 -0.16 -0.04 6.97 6.77 1aa1H1 GLN 96 HE22 -0.00 -0.06 -0.18 -0.04 7.69 7.41 1aa1H1 TYR 97 H 0.14 0.75 0.35 -0.55 8.29 8.98 1aa1H1 TYR 97 HA 0.01 0.12 1.02 -0.75 4.56 4.95 1aa1H1 TYR 97 HB2 -0.03 -0.01 -0.05 -0.04 3.06 2.93 1aa1H1 TYR 97 HB3 -0.02 0.01 -0.11 -0.04 2.98 2.82 1aa1H1 TYR 97 HD2 -0.02 0.09 -0.22 -0.04 7.15 6.96 1aa1H1 TYR 97 HE2 -0.02 0.05 -0.09 -0.04 6.85 6.75 1aa1H1 ILE 98 H 0.14 0.72 0.29 -0.55 8.25 8.86 1aa1H1 ILE 98 HA 0.00 0.33 1.04 -0.75 4.18 4.80 1aa1H1 ILE 98 HB 0.16 -0.05 0.17 -0.04 1.89 2.13 1aa1H1 ILE 98 HG12 0.09 -0.02 -0.11 -0.04 1.49 1.41 1aa1H1 ILE 98 HG13 0.19 -0.02 -0.05 -0.04 1.21 1.29 1aa1H1 ILE 98 HG23 -0.24 -0.00 -0.16 -0.04 0.93 0.48 1aa1H1 ILE 98 HD13 0.07 0.00 -0.12 -0.04 0.88 0.80 1aa1H1 CYS 99 H -0.01 0.62 0.32 -0.55 8.50 8.89 1aa1H1 CYS 99 HA 0.06 0.22 1.10 -0.75 4.58 5.21 1aa1H1 CYS 99 HB2 0.03 -0.03 0.10 -0.04 2.97 3.03 1aa1H1 CYS 99 HB3 0.02 0.04 0.04 -0.04 2.97 3.02 1aa1H1 TYR 100 H 0.19 0.71 0.39 -0.55 8.29 9.02 1aa1H1 TYR 100 HA 0.09 0.35 1.05 -0.75 4.56 5.29 1aa1H1 TYR 100 HB2 -0.65 -0.10 0.19 -0.04 3.06 2.46 1aa1H1 TYR 100 HB3 -0.46 0.02 0.01 -0.04 2.98 2.51 1aa1H1 TYR 100 HD2 0.25 0.08 -0.17 -0.04 7.15 7.27 1aa1H1 TYR 100 HE2 -0.01 0.04 -0.13 -0.04 6.85 6.70 1aa1H1 VAL 101 H 0.24 0.61 0.41 -0.55 8.24 8.95 1aa1H1 VAL 101 HA 0.12 0.36 1.06 -0.75 4.13 4.91 1aa1H1 VAL 101 HB 0.24 -0.04 0.03 -0.04 2.12 2.32 1aa1H1 VAL 101 HG13 -0.38 0.01 -0.24 -0.04 0.97 0.32 1aa1H1 VAL 101 HG23 0.11 -0.00 -0.33 -0.04 0.95 0.68 1aa1H1 ALA 102 H 0.06 0.55 0.37 -0.55 8.40 8.83 1aa1H1 ALA 102 HA 0.11 0.27 1.07 -0.75 4.34 5.04 1aa1H1 ALA 102 HB3 0.04 -0.02 0.06 -0.04 1.41 1.44 1aa1H1 TYR 103 H 0.21 0.71 0.36 -0.55 8.29 9.02 1aa1H1 TYR 103 HA 0.09 0.25 0.90 -0.75 4.56 5.05 1aa1H1 TYR 103 HB2 0.31 -0.09 0.15 -0.04 3.06 3.38 1aa1H1 TYR 103 HB3 0.29 0.09 0.02 -0.04 2.98 3.34 1aa1H1 TYR 103 HD2 0.12 0.08 -0.10 -0.04 7.15 7.21 1aa1H1 TYR 103 HE2 0.16 0.05 -0.14 -0.04 6.85 6.88 1aa1H1 PRO 104 HA 0.09 -0.03 0.56 -0.51 4.44 4.55 1aa1H1 PRO 104 HB2 -0.02 -0.11 0.03 -0.04 2.28 2.14 1aa1H1 PRO 104 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 1aa1H1 PRO 104 HG2 0.04 -0.03 0.07 -0.04 2.03 2.07 1aa1H1 PRO 104 HG3 -0.04 0.19 -0.07 -0.04 2.03 2.07 1aa1H1 PRO 104 HD2 0.12 0.16 0.08 -0.04 3.68 4.00 1aa1H1 PRO 104 HD3 0.01 0.22 0.02 -0.04 3.65 3.86 1aa1H1 LEU 105 H 0.07 0.09 0.12 -0.55 8.37 8.10 1aa1H1 LEU 105 HA 0.13 0.11 0.39 -0.75 4.35 4.23 1aa1H1 LEU 105 HB2 0.04 0.21 0.18 -0.04 1.64 2.03 1aa1H1 LEU 105 HB3 0.05 -0.09 0.11 -0.04 1.64 1.66 1aa1H1 LEU 105 HG 0.08 0.02 -0.18 -0.04 1.64 1.53 1aa1H1 LEU 105 HD13 0.04 0.02 0.01 -0.04 0.93 0.97 1aa1H1 LEU 105 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.86 1aa1H1 ASP 106 H 0.05 0.04 -0.26 -0.55 8.40 7.68 1aa1H1 ASP 106 HA 0.08 0.09 0.31 -0.75 4.63 4.35 1aa1H1 ASP 106 HB2 0.01 0.05 -0.02 -0.04 2.71 2.71 1aa1H1 ASP 106 HB3 0.17 0.02 0.02 -0.04 2.70 2.86 1aa1H1 LEU 107 H -0.03 0.46 -0.42 -0.55 8.37 7.84 1aa1H1 LEU 107 HA -0.12 0.07 0.54 -0.75 4.35 4.09 1aa1H1 LEU 107 HB2 -1.22 0.02 -0.01 -0.04 1.64 0.39 1aa1H1 LEU 107 HB3 -0.48 -0.02 0.10 -0.04 1.64 1.20 1aa1H1 LEU 107 HG -0.02 0.09 0.05 -0.04 1.64 1.72 1aa1H1 LEU 107 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 1aa1H1 LEU 107 HD23 0.12 -0.01 0.00 -0.04 0.89 0.97 1aa1H1 PHE 108 H 0.04 0.38 -0.21 -0.55 8.34 7.99 1aa1H1 PHE 108 HA -0.01 0.16 0.86 -0.75 4.62 4.87 1aa1H1 PHE 108 HB2 -0.40 0.05 -0.04 -0.04 3.15 2.72 1aa1H1 PHE 108 HB3 -0.13 -0.02 -0.09 -0.04 3.06 2.77 1aa1H1 PHE 108 HD2 -0.16 0.07 -0.04 -0.04 7.28 7.11 1aa1H1 PHE 108 HE2 -0.12 0.06 -0.14 -0.04 7.38 7.15 1aa1H1 PHE 108 HZ -0.22 -0.01 -0.07 -0.04 7.32 6.99 1aa1H1 GLU 109 H 0.17 0.07 0.10 -0.55 8.60 8.40 1aa1H1 GLU 109 HA 0.10 0.12 0.62 -0.75 4.29 4.37 1aa1H1 GLU 109 HB2 0.05 0.03 0.08 -0.04 2.09 2.21 1aa1H1 GLU 109 HB3 0.08 -0.12 0.12 -0.04 1.99 2.03 1aa1H1 GLU 109 HG2 0.01 0.20 -0.23 -0.04 2.34 2.28 1aa1H1 GLU 109 HG3 0.03 -0.03 0.07 -0.04 2.34 2.38 1aa1H1 GLU 110 H 0.07 0.12 0.17 -0.55 8.60 8.41 1aa1H1 GLU 110 HA 0.01 0.05 0.39 -0.75 4.29 3.98 1aa1H1 GLU 110 HB2 -0.04 -0.04 0.14 -0.04 2.09 2.11 1aa1H1 GLU 110 HB3 -0.12 0.10 0.09 -0.04 1.99 2.02 1aa1H1 GLU 110 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 1aa1H1 GLU 110 HG3 0.11 0.05 0.05 -0.04 2.34 2.51 1aa1H1 GLY 111 H -1.03 0.16 0.08 -0.55 8.43 7.09 1aa1H1 GLY 111 HA2 -2.00 0.05 0.15 -0.51 4.01 1.70 1aa1H1 GLY 111 HA3 -0.52 0.15 0.29 -0.51 4.01 3.42 1aa1H1 SER 112 H -0.17 0.43 -0.53 -0.55 8.46 7.64 1aa1H1 SER 112 HA 0.03 0.18 0.99 -0.75 4.49 4.93 1aa1H1 SER 112 HB2 0.01 0.17 -0.11 -0.04 3.95 3.97 1aa1H1 SER 112 HB3 0.08 0.09 0.08 -0.04 3.93 4.14 1aa1H1 VAL 113 H 0.14 0.33 0.09 -0.55 8.24 8.24 1aa1H1 VAL 113 HA -0.17 0.13 0.42 -0.75 4.13 3.76 1aa1H1 VAL 113 HB -0.27 -0.03 0.11 -0.04 2.12 1.89 1aa1H1 VAL 113 HG13 -1.45 -0.00 -0.10 -0.04 0.97 -0.63 1aa1H1 VAL 113 HG23 -0.25 0.08 0.01 -0.04 0.95 0.76 1aa1H1 THR 114 H 0.01 0.12 -0.14 -0.55 8.28 7.72 1aa1H1 THR 114 HA 0.07 0.05 0.33 -0.75 4.39 4.09 1aa1H1 THR 114 HB 0.07 0.02 0.04 -0.04 4.32 4.41 1aa1H1 THR 114 HG23 0.09 0.03 -0.12 -0.04 1.22 1.18 1aa1H1 ASN 115 H 0.07 0.13 -0.32 -0.55 8.53 7.85 1aa1H1 ASN 115 HA 0.08 0.08 0.49 -0.75 4.76 4.65 1aa1H1 ASN 115 HB2 0.07 -0.03 0.09 -0.04 2.88 2.97 1aa1H1 ASN 115 HB3 0.14 0.14 0.12 -0.04 2.79 3.15 1aa1H1 ASN 115 HD21 -0.00 0.12 0.05 -0.04 7.03 7.16 1aa1H1 ASN 115 HD22 0.03 -0.05 0.06 -0.04 7.74 7.74 1aa1H1 MET 116 H 0.09 0.38 -0.17 -0.55 8.47 8.22 1aa1H1 MET 116 HA 0.36 0.07 0.42 -0.75 4.52 4.62 1aa1H1 MET 116 HB2 0.17 0.07 0.08 -0.04 2.15 2.42 1aa1H1 MET 116 HB3 -0.20 0.04 0.15 -0.04 2.03 1.98 1aa1H1 MET 116 HG2 -0.08 -0.04 -0.23 -0.04 2.63 2.24 1aa1H1 MET 116 HG3 -0.31 0.01 -0.02 -0.04 2.56 2.21 1aa1H1 MET 116 HE3 -0.50 -0.02 -0.08 -0.04 2.10 1.47 1aa1H1 PHE 117 H -0.03 0.57 -0.11 -0.55 8.34 8.22 1aa1H1 PHE 117 HA -0.01 0.03 0.46 -0.75 4.62 4.34 1aa1H1 PHE 117 HB2 -0.04 0.08 0.09 -0.04 3.15 3.24 1aa1H1 PHE 117 HB3 -0.00 -0.01 -0.08 -0.04 3.06 2.93 1aa1H1 PHE 117 HD2 -0.04 -0.02 -0.09 -0.04 7.28 7.09 1aa1H1 PHE 117 HE2 -0.01 -0.01 -0.11 -0.04 7.38 7.21 1aa1H1 PHE 117 HZ -0.05 0.05 -0.20 -0.04 7.32 7.08 1aa1H1 THR 118 H 0.15 0.44 -0.14 -0.55 8.28 8.17 1aa1H1 THR 118 HA 0.09 -0.00 0.37 -0.75 4.39 4.09 1aa1H1 THR 118 HB 0.07 0.08 0.14 -0.04 4.32 4.57 1aa1H1 THR 118 HG23 0.04 -0.00 -0.06 -0.04 1.22 1.16 1aa1H1 SER 119 H 0.09 0.46 -0.23 -0.55 8.46 8.23 1aa1H1 SER 119 HA -0.01 0.08 0.48 -0.75 4.49 4.28 1aa1H1 SER 119 HB2 0.06 0.02 0.12 -0.04 3.95 4.10 1aa1H1 SER 119 HB3 -0.20 0.04 0.01 -0.04 3.93 3.74 1aa1H1 ILE 120 H 0.09 0.33 -0.09 -0.55 8.25 8.04 1aa1H1 ILE 120 HA -0.08 0.21 0.64 -0.75 4.18 4.20 1aa1H1 ILE 120 HB 0.10 -0.02 0.14 -0.04 1.89 2.07 1aa1H1 ILE 120 HG12 -0.74 0.01 -0.05 -0.04 1.49 0.67 1aa1H1 ILE 120 HG13 0.02 0.06 0.03 -0.04 1.21 1.28 1aa1H1 ILE 120 HG23 0.13 -0.03 -0.11 -0.04 0.93 0.88 1aa1H1 ILE 120 HD13 -0.10 -0.03 -0.08 -0.04 0.88 0.63 1aa1H1 VAL 121 H 0.13 0.58 0.06 -0.55 8.24 8.45 1aa1H1 VAL 121 HA 0.36 0.08 0.61 -0.75 4.13 4.43 1aa1H1 VAL 121 HB -0.01 0.06 0.12 -0.04 2.12 2.24 1aa1H1 VAL 121 HG13 -0.29 -0.01 -0.11 -0.04 0.97 0.52 1aa1H1 VAL 121 HG23 0.10 -0.02 -0.10 -0.04 0.95 0.88 1aa1H1 GLY 122 H 0.09 0.39 -0.23 -0.55 8.43 8.13 1aa1H1 GLY 122 HA2 0.03 -0.03 0.26 -0.51 4.01 3.76 1aa1H1 GLY 122 HA3 0.05 0.18 0.43 -0.51 4.01 4.17 1aa1H1 ASN 123 H 0.12 0.05 -0.29 -0.55 8.53 7.85 1aa1H1 ASN 123 HA 0.08 0.18 1.02 -0.75 4.76 5.28 1aa1H1 ASN 123 HB2 0.05 -0.01 -0.16 -0.04 2.88 2.71 1aa1H1 ASN 123 HB3 0.04 0.24 0.08 -0.04 2.79 3.10 1aa1H1 ASN 123 HD21 0.03 -0.14 -0.01 -0.04 7.03 6.88 1aa1H1 ASN 123 HD22 0.00 0.39 0.06 -0.04 7.74 8.15 1aa1H1 VAL 124 H 0.11 0.19 -0.00 -0.55 8.24 7.99 1aa1H1 VAL 124 HA -0.01 0.07 0.23 -0.75 4.13 3.67 1aa1H1 VAL 124 HB -0.31 -0.04 -0.22 -0.04 2.12 1.52 1aa1H1 VAL 124 HG13 -0.26 0.01 -0.08 -0.04 0.97 0.60 1aa1H1 VAL 124 HG23 0.05 0.00 0.04 -0.04 0.95 1.00 1aa1H1 PHE 125 H 0.55 0.17 -0.27 -0.55 8.34 8.24 1aa1H1 PHE 125 HA 0.03 0.05 0.34 -0.75 4.62 4.29 1aa1H1 PHE 125 HB2 0.05 0.06 -0.02 -0.04 3.15 3.19 1aa1H1 PHE 125 HB3 0.10 0.00 0.06 -0.04 3.06 3.19 1aa1H1 PHE 125 HD2 -0.31 -0.01 0.04 -0.04 7.28 6.96 1aa1H1 PHE 125 HE2 0.01 0.09 0.01 -0.04 7.38 7.45 1aa1H1 PHE 125 HZ 0.10 -0.09 -0.06 -0.04 7.32 7.22 1aa1H1 GLY 126 H 0.18 0.33 -0.54 -0.55 8.43 7.85 1aa1H1 GLY 126 HA2 0.12 0.17 0.67 -0.51 4.01 4.47 1aa1H1 GLY 126 HA3 0.11 -0.03 0.25 -0.51 4.01 3.83 1aa1H1 PHE 127 H 0.19 0.62 -0.17 -0.55 8.34 8.43 1aa1H1 PHE 127 HA -0.02 -0.03 0.43 -0.75 4.62 4.25 1aa1H1 PHE 127 HB2 -0.06 0.11 0.12 -0.04 3.15 3.28 1aa1H1 PHE 127 HB3 -0.08 -0.01 0.07 -0.04 3.06 3.00 1aa1H1 PHE 127 HD2 -0.05 0.04 -0.06 -0.04 7.28 7.17 1aa1H1 PHE 127 HE2 -0.03 0.01 -0.03 -0.04 7.38 7.29 1aa1H1 PHE 127 HZ -0.03 0.01 -0.02 -0.04 7.32 7.23 1aa1H1 LYS 128 H -0.45 0.10 0.22 -0.55 8.42 7.73 1aa1H1 LYS 128 HA -0.16 0.23 0.34 -0.75 4.32 3.98 1aa1H1 LYS 128 HB2 -0.35 -0.07 0.15 -0.04 1.87 1.57 1aa1H1 LYS 128 HB3 -0.22 -0.01 0.02 -0.04 1.79 1.54 1aa1H1 LYS 128 HG2 -0.12 0.10 0.10 -0.04 1.46 1.50 1aa1H1 LYS 128 HG3 -0.12 -0.06 0.06 -0.04 1.46 1.30 1aa1H1 LYS 128 HD2 -0.09 -0.06 0.05 -0.04 1.69 1.56 1aa1H1 LYS 128 HD3 -0.09 0.12 0.08 -0.04 1.68 1.74 1aa1H1 LYS 128 HE2 -0.06 -0.06 0.03 -0.04 2.99 2.85 1aa1H1 LYS 128 HE3 -0.05 -0.02 0.02 -0.04 2.99 2.90 1aa1H1 ALA 129 H -1.04 0.03 -0.27 -0.55 8.40 6.58 1aa1H1 ALA 129 HA -0.16 0.09 0.47 -0.75 4.34 3.98 1aa1H1 ALA 129 HB3 -0.04 -0.01 0.03 -0.04 1.41 1.34 1aa1H1 LEU 130 H -0.08 0.49 -0.42 -0.55 8.37 7.81 1aa1H1 LEU 130 HA 0.01 0.03 0.91 -0.75 4.35 4.54 1aa1H1 LEU 130 HB2 0.03 0.18 -0.06 -0.04 1.64 1.75 1aa1H1 LEU 130 HB3 0.00 0.07 0.00 -0.04 1.64 1.68 1aa1H1 LEU 130 HG 0.23 -0.12 -0.17 -0.04 1.64 1.54 1aa1H1 LEU 130 HD13 -0.08 0.02 -0.10 -0.04 0.93 0.72 1aa1H1 LEU 130 HD23 0.02 0.00 -0.21 -0.04 0.89 0.66 1aa1H1 ARG 131 H 0.02 0.69 0.29 -0.55 8.46 8.91 1aa1H1 ARG 131 HA -0.00 0.12 0.74 -0.75 4.34 4.45 1aa1H1 ARG 131 HB2 -0.00 -0.07 0.07 -0.04 1.90 1.85 1aa1H1 ARG 131 HB3 0.01 0.06 -0.10 -0.04 1.80 1.73 1aa1H1 ARG 131 HG2 0.03 0.05 -0.09 -0.04 1.67 1.62 1aa1H1 ARG 131 HG3 0.01 -0.09 -0.11 -0.04 1.67 1.45 1aa1H1 ARG 131 HD2 0.01 -0.08 -0.04 -0.04 3.22 3.07 1aa1H1 ARG 131 HD3 0.00 -0.08 -0.01 -0.04 3.22 3.10 1aa1H1 ALA 132 H 0.04 0.30 0.23 -0.55 8.40 8.43 1aa1H1 ALA 132 HA 0.30 0.11 0.57 -0.75 4.34 4.56 1aa1H1 ALA 132 HB3 0.13 0.03 -0.12 -0.04 1.41 1.40 1aa1H1 LEU 133 H 0.16 0.21 0.29 -0.55 8.37 8.49 1aa1H1 LEU 133 HA -0.10 0.23 0.81 -0.75 4.35 4.54 1aa1H1 LEU 133 HB2 -0.26 0.08 -0.25 -0.04 1.64 1.16 1aa1H1 LEU 133 HB3 -0.68 -0.04 0.02 -0.04 1.64 0.89 1aa1H1 LEU 133 HG -0.76 -0.03 -0.23 -0.04 1.64 0.58 1aa1H1 LEU 133 HD13 -0.28 0.02 -0.07 -0.04 0.93 0.56 1aa1H1 LEU 133 HD23 -0.93 -0.01 -0.23 -0.04 0.89 -0.32 1aa1H1 ARG 134 H 0.00 0.40 0.25 -0.55 8.46 8.56 1aa1H1 ARG 134 HA 0.20 0.32 0.92 -0.75 4.34 5.02 1aa1H1 ARG 134 HB2 0.07 0.06 -0.62 -0.04 1.90 1.37 1aa1H1 ARG 134 HB3 0.05 -0.09 -0.06 -0.04 1.80 1.66 1aa1H1 ARG 134 HG2 0.09 0.01 -0.47 -0.04 1.67 1.26 1aa1H1 ARG 134 HG3 0.10 -0.02 -0.66 -0.04 1.67 1.05 1aa1H1 ARG 134 HD2 0.09 0.38 -0.23 -0.04 3.22 3.42 1aa1H1 ARG 134 HD3 0.09 -0.13 -0.26 -0.04 3.22 2.88 1aa1H1 LEU 135 H 0.23 0.61 0.35 -0.55 8.37 9.02 1aa1H1 LEU 135 HA -0.23 0.11 0.81 -0.75 4.35 4.29 1aa1H1 LEU 135 HB2 0.15 0.05 0.07 -0.04 1.64 1.87 1aa1H1 LEU 135 HB3 0.01 -0.06 0.23 -0.04 1.64 1.78 1aa1H1 LEU 135 HG -0.13 -0.07 -0.28 -0.04 1.64 1.12 1aa1H1 LEU 135 HD13 -0.69 0.05 -0.03 -0.04 0.93 0.22 1aa1H1 LEU 135 HD23 -0.06 -0.00 -0.11 -0.04 0.89 0.68 1aa1H1 GLU 136 H -0.26 0.69 0.41 -0.55 8.60 8.89 1aa1H1 GLU 136 HA -0.06 0.05 0.86 -0.75 4.29 4.39 1aa1H1 GLU 136 HB2 -0.67 0.09 0.10 -0.04 2.09 1.57 1aa1H1 GLU 136 HB3 -0.61 -0.02 -0.01 -0.04 1.99 1.31 1aa1H1 GLU 136 HG2 -0.12 0.03 -0.18 -0.04 2.34 2.03 1aa1H1 GLU 136 HG3 -0.25 -0.01 -0.10 -0.04 2.34 1.93 1aa1H1 ASP 137 H -0.21 0.31 0.27 -0.55 8.40 8.23 1aa1H1 ASP 137 HA 0.04 0.11 0.58 -0.75 4.63 4.60 1aa1H1 ASP 137 HB2 -0.11 0.08 -0.38 -0.04 2.71 2.26 1aa1H1 ASP 137 HB3 0.07 -0.05 -0.12 -0.04 2.70 2.56 1aa1H1 LEU 138 H 0.11 0.28 0.13 -0.55 8.37 8.35 1aa1H1 LEU 138 HA -0.06 0.39 0.96 -0.75 4.35 4.88 1aa1H1 LEU 138 HB2 -0.01 -0.05 0.02 -0.04 1.64 1.56 1aa1H1 LEU 138 HB3 -0.10 0.06 -0.14 -0.04 1.64 1.42 1aa1H1 LEU 138 HG -0.01 -0.10 -0.29 -0.04 1.64 1.20 1aa1H1 LEU 138 HD13 0.06 0.00 -0.12 -0.04 0.93 0.83 1aa1H1 LEU 138 HD23 -0.06 0.02 -0.05 -0.04 0.89 0.77 1aa1H1 ARG 139 H -0.50 0.59 0.25 -0.55 8.46 8.25 1aa1H1 ARG 139 HA -0.20 0.16 0.78 -0.75 4.34 4.33 1aa1H1 ARG 139 HB2 -1.07 -0.05 0.01 -0.04 1.90 0.74 1aa1H1 ARG 139 HB3 -0.46 -0.12 0.22 -0.04 1.80 1.40 1aa1H1 ARG 139 HG2 -0.12 0.19 0.02 -0.04 1.67 1.71 1aa1H1 ARG 139 HG3 -0.12 -0.08 -0.01 -0.04 1.67 1.42 1aa1H1 ARG 139 HD2 -0.19 0.07 -0.71 -0.04 3.22 2.34 1aa1H1 ARG 139 HD3 -0.12 -0.03 -0.11 -0.04 3.22 2.92 1aa1H1 ILE 140 H -0.28 0.23 0.04 -0.55 8.25 7.69 1aa1H1 ILE 140 HA -0.19 0.12 0.70 -0.75 4.18 4.06 1aa1H1 ILE 140 HB -0.41 0.05 0.09 -0.04 1.89 1.57 1aa1H1 ILE 140 HG12 -0.24 0.01 -0.06 -0.04 1.49 1.16 1aa1H1 ILE 140 HG13 -0.23 0.05 -0.08 -0.04 1.21 0.92 1aa1H1 ILE 140 HG23 -0.06 0.02 -0.11 -0.04 0.93 0.74 1aa1H1 ILE 140 HD13 -0.15 -0.02 -0.21 -0.04 0.88 0.47 1aa1H1 PRO 141 HA -0.10 0.07 0.51 -0.51 4.44 4.41 1aa1H1 PRO 141 HB2 -0.02 -0.14 0.13 -0.04 2.28 2.21 1aa1H1 PRO 141 HB3 -0.06 0.23 -0.09 -0.04 2.02 2.06 1aa1H1 PRO 141 HG2 0.01 -0.24 0.04 -0.04 2.03 1.80 1aa1H1 PRO 141 HG3 -0.08 0.25 -0.29 -0.04 2.03 1.86 1aa1H1 PRO 141 HD2 -0.13 0.00 0.20 -0.04 3.68 3.71 1aa1H1 PRO 141 HD3 -0.15 0.37 0.19 -0.04 3.65 4.01 1aa1H1 VAL 142 H -0.05 0.18 0.21 -0.55 8.24 8.03 1aa1H1 VAL 142 HA -0.04 0.18 0.35 -0.75 4.13 3.86 1aa1H1 VAL 142 HB 0.01 0.05 0.04 -0.04 2.12 2.18 1aa1H1 VAL 142 HG13 -0.04 0.03 0.02 -0.04 0.97 0.94 1aa1H1 VAL 142 HG23 -0.00 0.01 0.00 -0.04 0.95 0.92 1aa1H1 ALA 143 H 0.02 0.11 -0.21 -0.55 8.40 7.77 1aa1H1 ALA 143 HA 0.04 0.11 0.38 -0.75 4.34 4.12 1aa1H1 ALA 143 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 1aa1H1 TYR 144 H 0.14 0.25 -0.34 -0.55 8.29 7.79 1aa1H1 TYR 144 HA 0.05 0.10 0.60 -0.75 4.56 4.55 1aa1H1 TYR 144 HB2 -0.03 -0.02 0.03 -0.04 3.06 3.00 1aa1H1 TYR 144 HB3 -0.04 0.11 -0.00 -0.04 2.98 3.00 1aa1H1 TYR 144 HD2 -0.02 0.02 -0.07 -0.04 7.15 7.03 1aa1H1 TYR 144 HE2 0.03 -0.00 -0.29 -0.04 6.85 6.55 1aa1H1 VAL 145 H 0.07 0.39 -0.10 -0.55 8.24 8.04 1aa1H1 VAL 145 HA 0.06 0.00 0.34 -0.75 4.13 3.78 1aa1H1 VAL 145 HB 0.01 0.00 0.09 -0.04 2.12 2.18 1aa1H1 VAL 145 HG13 0.17 0.02 -0.15 -0.04 0.97 0.96 1aa1H1 VAL 145 HG23 -0.21 0.05 -0.11 -0.04 0.95 0.65 1aa1H1 LYS 146 H 0.06 0.35 -0.33 -0.55 8.42 7.94 1aa1H1 LYS 146 HA 0.06 0.18 0.37 -0.75 4.32 4.18 1aa1H1 LYS 146 HB2 0.03 0.03 0.03 -0.04 1.87 1.92 1aa1H1 LYS 146 HB3 0.02 -0.04 0.09 -0.04 1.79 1.82 1aa1H1 LYS 146 HG2 0.04 0.09 0.03 -0.04 1.46 1.59 1aa1H1 LYS 146 HG3 0.03 -0.12 0.00 -0.04 1.46 1.33 1aa1H1 LYS 146 HD2 0.05 0.12 -0.01 -0.04 1.69 1.82 1aa1H1 LYS 146 HD3 0.05 -0.00 0.02 -0.04 1.68 1.70 1aa1H1 LYS 146 HE2 0.02 -0.11 0.02 -0.04 2.99 2.88 1aa1H1 LYS 146 HE3 0.02 0.00 0.06 -0.04 2.99 3.03 1aa1H1 THR 147 H -0.01 0.37 -0.69 -0.55 8.28 7.40 1aa1H1 THR 147 HA -0.10 0.16 0.77 -0.75 4.39 4.46 1aa1H1 THR 147 HB -0.24 -0.11 0.15 -0.04 4.32 4.08 1aa1H1 THR 147 HG23 -0.02 0.03 0.02 -0.04 1.22 1.21 1aa1H1 PHE 148 H 0.15 0.49 -0.16 -0.55 8.34 8.28 1aa1H1 PHE 148 HA -0.04 0.06 0.86 -0.75 4.62 4.75 1aa1H1 PHE 148 HB2 -0.04 0.16 0.08 -0.04 3.15 3.31 1aa1H1 PHE 148 HB3 -0.02 0.19 0.10 -0.04 3.06 3.28 1aa1H1 PHE 148 HD2 -0.19 0.19 -0.07 -0.04 7.28 7.17 1aa1H1 PHE 148 HE2 -0.87 -0.10 -0.31 -0.04 7.38 6.06 1aa1H1 PHE 148 HZ -0.32 -0.02 -0.33 -0.04 7.32 6.62 1aa1H1 GLN 149 H 0.20 0.09 0.20 -0.55 8.47 8.41 1aa1H1 GLN 149 HA 0.02 0.07 0.56 -0.75 4.36 4.25 1aa1H1 GLN 149 HB2 -0.09 -0.12 0.10 -0.04 2.15 2.00 1aa1H1 GLN 149 HB3 0.20 0.04 0.15 -0.04 2.02 2.36 1aa1H1 GLN 149 HG2 0.00 0.19 -0.39 -0.04 2.40 2.17 1aa1H1 GLN 149 HG3 -0.06 -0.09 0.00 -0.04 2.39 2.20 1aa1H1 GLN 149 HE21 0.10 0.02 -0.23 -0.04 6.97 6.82 1aa1H1 GLN 149 HE22 0.04 0.47 -0.30 -0.04 7.69 7.85 1aa1H1 GLY 150 H 0.15 0.12 0.01 -0.55 8.43 8.17 1aa1H1 GLY 150 HA2 0.02 0.25 0.34 -0.51 4.01 4.11 1aa1H1 GLY 150 HA3 0.02 0.11 0.58 -0.51 4.01 4.21 1aa1H1 PRO 151 HA -0.04 -0.24 0.40 -0.51 4.44 4.05 1aa1H1 PRO 151 HB2 -0.05 -0.04 -0.16 -0.04 2.28 2.00 1aa1H1 PRO 151 HB3 -0.05 0.01 0.06 -0.04 2.02 2.00 1aa1H1 PRO 151 HG2 -0.12 0.19 -0.18 -0.04 2.03 1.87 1aa1H1 PRO 151 HG3 -0.12 -0.02 0.09 -0.04 2.03 1.94 1aa1H1 PRO 151 HD2 -0.07 0.10 0.18 -0.04 3.68 3.86 1aa1H1 PRO 151 HD3 -0.10 0.34 0.26 -0.04 3.65 4.10 1aa1H1 PRO 152 HA -0.17 0.14 0.37 -0.51 4.44 4.27 1aa1H1 PRO 152 HB2 -0.10 -0.03 -0.05 -0.04 2.28 2.06 1aa1H1 PRO 152 HB3 -0.16 0.03 -0.09 -0.04 2.02 1.76 1aa1H1 PRO 152 HG2 0.01 -0.09 -0.02 -0.04 2.03 1.90 1aa1H1 PRO 152 HG3 -0.01 0.21 0.08 -0.04 2.03 2.27 1aa1H1 PRO 152 HD2 -0.02 -0.11 -0.05 -0.04 3.68 3.46 1aa1H1 PRO 152 HD3 -0.03 0.06 0.02 -0.04 3.65 3.66 1aa1H1 HIS 153 H -0.04 -0.12 -0.28 -0.55 8.41 7.43 1aa1H1 HIS 153 HA -0.00 0.27 0.88 -0.75 4.63 5.02 1aa1H1 HIS 153 HB2 -0.01 -0.15 0.05 -0.04 3.26 3.10 1aa1H1 HIS 153 HB3 0.00 -0.05 -0.06 -0.04 3.20 3.05 1aa1H1 HIS 153 HD2 -0.00 -0.04 -0.05 -0.04 6.97 6.83 1aa1H1 HIS 153 HE1 -0.01 0.20 -0.39 -0.04 7.75 7.50 1aa1H1 GLY 154 H 0.08 -0.04 0.10 -0.55 8.43 8.02 1aa1H1 GLY 154 HA2 -0.00 0.34 0.49 -0.51 4.01 4.32 1aa1H1 GLY 154 HA3 0.01 0.17 0.76 -0.51 4.01 4.44 1aa1H1 ILE 155 H -0.00 0.46 0.17 -0.55 8.25 8.33 1aa1H1 ILE 155 HA 0.04 0.04 0.28 -0.75 4.18 3.77 1aa1H1 ILE 155 HB 0.01 -0.05 0.12 -0.04 1.89 1.93 1aa1H1 ILE 155 HG12 -0.00 -0.03 -0.19 -0.04 1.49 1.23 1aa1H1 ILE 155 HG13 -0.02 0.16 -0.33 -0.04 1.21 0.98 1aa1H1 ILE 155 HG23 0.02 0.00 -0.13 -0.04 0.93 0.79 1aa1H1 ILE 155 HD13 -0.01 0.07 -0.13 -0.04 0.88 0.76 1aa1H1 GLN 156 H 0.03 0.13 -0.04 -0.55 8.47 8.05 1aa1H1 GLN 156 HA 0.06 0.07 0.41 -0.75 4.36 4.15 1aa1H1 GLN 156 HB2 0.04 0.04 0.11 -0.04 2.15 2.29 1aa1H1 GLN 156 HB3 0.06 0.03 -0.00 -0.04 2.02 2.07 1aa1H1 GLN 156 HG2 0.04 0.03 0.03 -0.04 2.40 2.46 1aa1H1 GLN 156 HG3 0.06 0.00 0.03 -0.04 2.39 2.44 1aa1H1 GLN 156 HE21 0.02 0.07 0.03 -0.04 6.97 7.05 1aa1H1 GLN 156 HE22 0.04 0.00 -0.01 -0.04 7.69 7.68 1aa1H1 VAL 157 H 0.05 0.21 -0.21 -0.55 8.24 7.74 1aa1H1 VAL 157 HA 0.06 0.03 0.37 -0.75 4.13 3.84 1aa1H1 VAL 157 HB 0.11 0.08 -0.07 -0.04 2.12 2.21 1aa1H1 VAL 157 HG13 0.11 0.01 -0.08 -0.04 0.97 0.98 1aa1H1 VAL 157 HG23 0.06 -0.00 0.05 -0.04 0.95 1.02 1aa1H1 GLU 158 H 0.06 0.58 -0.22 -0.55 8.60 8.47 1aa1H1 GLU 158 HA -0.00 0.04 0.33 -0.75 4.29 3.89 1aa1H1 GLU 158 HB2 0.06 -0.07 0.01 -0.04 2.09 2.04 1aa1H1 GLU 158 HB3 0.06 0.12 0.05 -0.04 1.99 2.18 1aa1H1 GLU 158 HG2 0.11 0.04 -0.28 -0.04 2.34 2.17 1aa1H1 GLU 158 HG3 0.09 -0.01 -0.06 -0.04 2.34 2.32 1aa1H1 ARG 159 H 0.01 0.52 -0.13 -0.55 8.46 8.31 1aa1H1 ARG 159 HA -0.13 0.01 0.42 -0.75 4.34 3.88 1aa1H1 ARG 159 HB2 0.01 0.07 0.18 -0.04 1.90 2.12 1aa1H1 ARG 159 HB3 -0.30 0.04 0.07 -0.04 1.80 1.57 1aa1H1 ARG 159 HG2 -0.06 -0.00 0.06 -0.04 1.67 1.63 1aa1H1 ARG 159 HG3 0.00 0.12 0.08 -0.04 1.67 1.83 1aa1H1 ARG 159 HD2 0.07 -0.07 -0.01 -0.04 3.22 3.16 1aa1H1 ARG 159 HD3 0.01 0.03 0.10 -0.04 3.22 3.32 1aa1H1 ASP 160 H 0.02 0.47 -0.18 -0.55 8.40 8.17 1aa1H1 ASP 160 HA 0.13 -0.01 0.45 -0.75 4.63 4.45 1aa1H1 ASP 160 HB2 0.06 0.10 0.18 -0.04 2.71 3.01 1aa1H1 ASP 160 HB3 0.08 -0.04 0.00 -0.04 2.70 2.70 1aa1H1 LYS 161 H -0.00 0.60 -0.06 -0.55 8.42 8.40 1aa1H1 LYS 161 HA 0.00 0.02 0.48 -0.75 4.32 4.06 1aa1H1 LYS 161 HB2 -0.03 0.04 0.16 -0.04 1.87 1.99 1aa1H1 LYS 161 HB3 -0.04 -0.01 -0.01 -0.04 1.79 1.69 1aa1H1 LYS 161 HG2 -0.01 0.10 0.03 -0.04 1.46 1.54 1aa1H1 LYS 161 HG3 -0.11 -0.05 -0.07 -0.04 1.46 1.19 1aa1H1 LYS 161 HD2 -0.04 0.03 0.02 -0.04 1.69 1.67 1aa1H1 LYS 161 HD3 0.00 -0.03 0.02 -0.04 1.68 1.62 1aa1H1 LYS 161 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.93 1aa1H1 LYS 161 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.92 1aa1H1 LEU 162 H -0.04 0.56 -0.05 -0.55 8.37 8.29 1aa1H1 LEU 162 HA -0.02 0.09 0.58 -0.75 4.35 4.26 1aa1H1 LEU 162 HB2 -0.05 0.00 0.01 -0.04 1.64 1.56 1aa1H1 LEU 162 HB3 -0.05 -0.02 0.02 -0.04 1.64 1.55 1aa1H1 LEU 162 HG 0.04 0.12 0.02 -0.04 1.64 1.79 1aa1H1 LEU 162 HD13 0.22 -0.03 -0.12 -0.04 0.93 0.95 1aa1H1 LEU 162 HD23 0.06 0.00 -0.15 -0.04 0.89 0.76 1aa1H1 ASN 163 H -0.11 0.27 -0.40 -0.55 8.53 7.75 1aa1H1 ASN 163 HA -0.10 -0.00 0.29 -0.75 4.76 4.19 1aa1H1 ASN 163 HB2 0.02 0.06 -0.23 -0.04 2.88 2.69 1aa1H1 ASN 163 HB3 -0.01 0.13 0.15 -0.04 2.79 3.02 1aa1H1 ASN 163 HD21 0.07 -0.09 0.05 -0.04 7.03 7.03 1aa1H1 ASN 163 HD22 0.04 0.04 0.08 -0.04 7.74 7.86 1aa1H1 LYS 164 H -0.46 0.36 0.02 -0.55 8.42 7.78 1aa1H1 LYS 164 HA -0.14 0.15 0.89 -0.75 4.32 4.47 1aa1H1 LYS 164 HB2 -0.16 -0.07 0.03 -0.04 1.87 1.63 1aa1H1 LYS 164 HB3 -0.11 -0.00 -0.06 -0.04 1.79 1.57 1aa1H1 LYS 164 HG2 -0.10 0.01 -0.05 -0.04 1.46 1.28 1aa1H1 LYS 164 HG3 -0.12 0.21 -0.48 -0.04 1.46 1.03 1aa1H1 LYS 164 HD2 -0.12 -0.09 -0.09 -0.04 1.69 1.35 1aa1H1 LYS 164 HD3 -0.17 -0.09 -0.04 -0.04 1.68 1.34 1aa1H1 LYS 164 HE2 -0.12 0.12 -0.00 -0.04 2.99 2.94 1aa1H1 LYS 164 HE3 -0.28 -0.07 -0.02 -0.04 2.99 2.58 1aa1H1 TYR 165 H 0.04 0.26 0.13 -0.55 8.29 8.17 1aa1H1 TYR 165 HA 0.01 0.17 0.93 -0.75 4.56 4.91 1aa1H1 TYR 165 HB2 0.01 0.02 -0.05 -0.04 3.06 3.00 1aa1H1 TYR 165 HB3 0.01 -0.06 0.02 -0.04 2.98 2.91 1aa1H1 TYR 165 HD2 0.01 -0.00 -0.12 -0.04 7.15 6.99 1aa1H1 TYR 165 HE2 0.01 0.01 -0.13 -0.04 6.85 6.70 1aa1H1 GLY 166 H 0.15 0.11 0.11 -0.55 8.43 8.26 1aa1H1 GLY 166 HA2 0.07 -0.04 0.31 -0.51 4.01 3.84 1aa1H1 GLY 166 HA3 0.07 0.07 0.37 -0.51 4.01 4.01 1aa1H1 ARG 167 H 0.04 0.25 -0.18 -0.55 8.46 8.02 1aa1H1 ARG 167 HA 0.03 0.02 0.47 -0.75 4.34 4.11 1aa1H1 ARG 167 HB2 0.02 -0.01 0.09 -0.04 1.90 1.96 1aa1H1 ARG 167 HB3 0.03 0.08 -0.20 -0.04 1.80 1.67 1aa1H1 ARG 167 HG2 0.01 -0.02 -0.25 -0.04 1.67 1.38 1aa1H1 ARG 167 HG3 0.00 0.18 -0.37 -0.04 1.67 1.44 1aa1H1 ARG 167 HD2 0.00 -0.00 -0.05 -0.04 3.22 3.13 1aa1H1 ARG 167 HD3 0.01 -0.05 -0.06 -0.04 3.22 3.08 1aa1H1 PRO 168 HA 0.00 0.33 0.73 -0.51 4.44 5.00 1aa1H1 PRO 168 HB2 0.02 -0.08 -0.06 -0.04 2.28 2.12 1aa1H1 PRO 168 HB3 -0.01 0.00 -0.03 -0.04 2.02 1.94 1aa1H1 PRO 168 HG2 0.05 -0.09 -0.04 -0.04 2.03 1.91 1aa1H1 PRO 168 HG3 0.04 0.31 -0.03 -0.04 2.03 2.31 1aa1H1 PRO 168 HD2 0.03 0.05 0.15 -0.04 3.68 3.87 1aa1H1 PRO 168 HD3 0.04 0.05 0.09 -0.04 3.65 3.79 1aa1H1 LEU 169 H -0.00 0.56 0.42 -0.55 8.37 8.80 1aa1H1 LEU 169 HA -0.01 0.17 0.70 -0.75 4.35 4.45 1aa1H1 LEU 169 HB2 0.13 -0.09 0.07 -0.04 1.64 1.71 1aa1H1 LEU 169 HB3 0.13 -0.04 0.05 -0.04 1.64 1.74 1aa1H1 LEU 169 HG 0.03 0.07 0.05 -0.04 1.64 1.74 1aa1H1 LEU 169 HD13 0.21 -0.01 -0.09 -0.04 0.93 0.99 1aa1H1 LEU 169 HD23 -0.05 0.04 -0.12 -0.04 0.89 0.72 1aa1H1 LEU 170 H -0.03 0.19 0.22 -0.55 8.37 8.21 1aa1H1 LEU 170 HA 0.09 0.27 1.09 -0.75 4.35 5.05 1aa1H1 LEU 170 HB2 -0.00 -0.04 0.17 -0.04 1.64 1.73 1aa1H1 LEU 170 HB3 0.10 0.01 0.01 -0.04 1.64 1.72 1aa1H1 LEU 170 HG 0.03 0.09 -0.31 -0.04 1.64 1.41 1aa1H1 LEU 170 HD13 -0.02 0.02 -0.13 -0.04 0.93 0.76 1aa1H1 LEU 170 HD23 0.21 -0.00 -0.10 -0.04 0.89 0.95 1aa1H1 GLY 171 H 0.09 0.68 0.36 -0.55 8.43 9.01 1aa1H1 GLY 171 HA2 0.07 0.43 0.97 -0.51 4.01 4.97 1aa1H1 GLY 171 HA3 0.08 -0.07 0.12 -0.51 4.01 3.63 1aa1H1 CYS 172 H -0.08 0.32 0.06 -0.55 8.50 8.25 1aa1H1 CYS 172 HA 0.03 -0.10 0.49 -0.75 4.58 4.24 1aa1H1 CYS 172 HB2 0.04 0.13 -0.13 -0.04 2.97 2.97 1aa1H1 CYS 172 HB3 -0.01 0.06 -0.00 -0.04 2.97 2.97 1aa1H1 THR 173 H 0.01 -0.00 -0.11 -0.55 8.28 7.63 1aa1H1 THR 173 HA -0.03 0.19 0.65 -0.75 4.39 4.45 1aa1H1 THR 173 HB 0.04 -0.13 0.02 -0.04 4.32 4.20 1aa1H1 THR 173 HG23 0.06 0.07 -0.17 -0.04 1.22 1.15 1aa1H1 ILE 174 H -0.02 0.18 0.11 -0.55 8.25 7.97 1aa1H1 ILE 174 HA -0.07 0.11 0.50 -0.75 4.18 3.97 1aa1H1 ILE 174 HB -0.34 -0.05 0.10 -0.04 1.89 1.57 1aa1H1 ILE 174 HG12 -0.09 -0.02 0.04 -0.04 1.49 1.38 1aa1H1 ILE 174 HG13 -0.41 0.05 -0.03 -0.04 1.21 0.78 1aa1H1 ILE 174 HG23 -0.54 0.02 -0.13 -0.04 0.93 0.25 1aa1H1 ILE 174 HD13 -0.10 0.01 -0.21 -0.04 0.88 0.53 1aa1H1 LYS 175 H -0.00 0.30 0.16 -0.55 8.42 8.32 1aa1H1 LYS 175 HA 0.08 0.03 0.07 -0.75 4.32 3.74 1aa1H1 LYS 175 HB2 0.06 0.08 -0.06 -0.04 1.87 1.90 1aa1H1 LYS 175 HB3 0.06 -0.11 0.03 -0.04 1.79 1.73 1aa1H1 LYS 175 HG2 0.04 0.10 -0.52 -0.04 1.46 1.03 1aa1H1 LYS 175 HG3 0.05 0.06 -0.12 -0.04 1.46 1.41 1aa1H1 LYS 175 HD2 0.05 -0.18 -0.09 -0.04 1.69 1.43 1aa1H1 LYS 175 HD3 0.06 0.05 -0.07 -0.04 1.68 1.68 1aa1H1 LYS 175 HE2 0.06 -0.02 -0.05 -0.04 2.99 2.94 1aa1H1 LYS 175 HE3 0.05 0.02 -0.18 -0.04 2.99 2.85 1aa1H1 PRO 176 HA 0.07 -0.00 0.34 -0.51 4.44 4.33 1aa1H1 PRO 176 HB2 0.07 0.14 0.00 -0.04 2.28 2.45 1aa1H1 PRO 176 HB3 0.06 0.05 0.09 -0.04 2.02 2.17 1aa1H1 PRO 176 HG2 0.10 -0.08 -0.15 -0.04 2.03 1.86 1aa1H1 PRO 176 HG3 0.06 0.07 0.00 -0.04 2.03 2.12 1aa1H1 PRO 176 HD2 0.07 0.13 0.29 -0.04 3.68 4.13 1aa1H1 PRO 176 HD3 0.06 0.12 0.16 -0.04 3.65 3.94 1aa1H1 LYS 177 H 0.08 0.10 0.13 -0.55 8.42 8.18 1aa1H1 LYS 177 HA 0.18 0.20 0.50 -0.75 4.32 4.45 1aa1H1 LYS 177 HB2 0.08 -0.04 0.01 -0.04 1.87 1.87 1aa1H1 LYS 177 HB3 0.08 0.01 0.14 -0.04 1.79 1.98 1aa1H1 LYS 177 HG2 0.06 -0.02 0.15 -0.04 1.46 1.61 1aa1H1 LYS 177 HG3 0.06 0.02 0.02 -0.04 1.46 1.52 1aa1H1 LYS 177 HD2 0.03 0.06 0.00 -0.04 1.69 1.74 1aa1H1 LYS 177 HD3 0.03 -0.07 -0.02 -0.04 1.68 1.58 1aa1H1 LYS 177 HE2 0.05 -0.02 0.04 -0.04 2.99 3.02 1aa1H1 LYS 177 HE3 0.04 0.04 0.03 -0.04 2.99 3.07 1aa1H1 LEU 178 H 0.08 0.11 -0.07 -0.55 8.37 7.94 1aa1H1 LEU 178 HA 0.10 0.21 0.86 -0.75 4.35 4.76 1aa1H1 LEU 178 HB2 0.05 -0.01 0.03 -0.04 1.64 1.66 1aa1H1 LEU 178 HB3 0.06 0.03 -0.04 -0.04 1.64 1.64 1aa1H1 LEU 178 HG 0.06 -0.12 -0.41 -0.04 1.64 1.12 1aa1H1 LEU 178 HD13 0.03 0.01 -0.08 -0.04 0.93 0.86 1aa1H1 LEU 178 HD23 0.06 0.05 -0.08 -0.04 0.89 0.88 1aa1H1 GLY 179 H 0.14 0.19 -0.01 -0.55 8.43 8.21 1aa1H1 GLY 179 HA2 0.00 -0.01 0.26 -0.51 4.01 3.75 1aa1H1 GLY 179 HA3 0.04 0.23 0.84 -0.51 4.01 4.60 1aa1H1 LEU 180 H 0.18 0.15 -0.26 -0.55 8.37 7.90 1aa1H1 LEU 180 HA 0.19 0.10 0.57 -0.75 4.35 4.45 1aa1H1 LEU 180 HB2 0.30 0.02 -0.11 -0.04 1.64 1.81 1aa1H1 LEU 180 HB3 0.18 -0.04 -0.07 -0.04 1.64 1.67 1aa1H1 LEU 180 HG 0.15 -0.00 -0.17 -0.04 1.64 1.58 1aa1H1 LEU 180 HD13 0.13 0.04 -0.22 -0.04 0.93 0.85 1aa1H1 LEU 180 HD23 0.09 0.00 -0.08 -0.04 0.89 0.86 1aa1H1 SER 181 H 0.19 0.08 0.17 -0.55 8.46 8.35 1aa1H1 SER 181 HA -0.23 0.32 0.67 -0.75 4.49 4.50 1aa1H1 SER 181 HB2 -0.20 0.01 0.18 -0.04 3.95 3.90 1aa1H1 SER 181 HB3 0.09 0.14 0.16 -0.04 3.93 4.27 1aa1H1 ALA 182 H -0.17 0.25 0.19 -0.55 8.40 8.12 1aa1H1 ALA 182 HA -0.03 0.12 0.33 -0.75 4.34 3.99 1aa1H1 ALA 182 HB3 0.06 0.04 -0.06 -0.04 1.41 1.42 1aa1H1 LYS 183 H -0.38 0.08 -0.20 -0.55 8.42 7.36 1aa1H1 LYS 183 HA -0.86 0.14 0.49 -0.75 4.32 3.34 1aa1H1 LYS 183 HB2 -1.18 0.05 0.07 -0.04 1.87 0.77 1aa1H1 LYS 183 HB3 -0.37 -0.03 0.06 -0.04 1.79 1.41 1aa1H1 LYS 183 HG2 -0.19 0.00 -0.27 -0.04 1.46 0.96 1aa1H1 LYS 183 HG3 -0.36 0.02 0.03 -0.04 1.46 1.11 1aa1H1 LYS 183 HD2 -0.15 0.03 -0.00 -0.04 1.69 1.52 1aa1H1 LYS 183 HD3 -0.15 -0.01 -0.02 -0.04 1.68 1.46 1aa1H1 LYS 183 HE2 -0.05 -0.01 -0.05 -0.04 2.99 2.84 1aa1H1 LYS 183 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.91 1aa1H1 ASN 184 H -0.08 0.06 -0.17 -0.55 8.53 7.79 1aa1H1 ASN 184 HA -0.01 0.09 0.42 -0.75 4.76 4.51 1aa1H1 ASN 184 HB2 0.07 -0.08 0.15 -0.04 2.88 2.98 1aa1H1 ASN 184 HB3 0.06 0.07 0.04 -0.04 2.79 2.91 1aa1H1 ASN 184 HD21 0.04 0.06 0.04 -0.04 7.03 7.13 1aa1H1 ASN 184 HD22 0.08 -0.02 0.08 -0.04 7.74 7.83 1aa1H1 TYR 185 H 0.13 0.49 -0.38 -0.55 8.29 7.98 1aa1H1 TYR 185 HA 0.03 0.04 0.35 -0.75 4.56 4.23 1aa1H1 TYR 185 HB2 0.03 0.06 -0.09 -0.04 3.06 3.02 1aa1H1 TYR 185 HB3 0.02 0.14 0.08 -0.04 2.98 3.18 1aa1H1 TYR 185 HD2 0.04 0.01 -0.16 -0.04 7.15 7.00 1aa1H1 TYR 185 HE2 0.14 0.08 -0.06 -0.04 6.85 6.97 1aa1H1 GLY 186 H 0.11 0.49 -0.11 -0.55 8.43 8.37 1aa1H1 GLY 186 HA2 0.08 0.02 0.33 -0.51 4.01 3.92 1aa1H1 GLY 186 HA3 0.11 0.08 0.18 -0.51 4.01 3.87 1aa1H1 ARG 187 H 0.02 0.48 -0.28 -0.55 8.46 8.13 1aa1H1 ARG 187 HA 0.11 0.03 0.46 -0.75 4.34 4.19 1aa1H1 ARG 187 HB2 0.02 0.01 0.10 -0.04 1.90 1.99 1aa1H1 ARG 187 HB3 0.03 0.14 0.16 -0.04 1.80 2.09 1aa1H1 ARG 187 HG2 0.06 -0.02 -0.20 -0.04 1.67 1.48 1aa1H1 ARG 187 HG3 0.09 -0.01 0.03 -0.04 1.67 1.74 1aa1H1 ARG 187 HD2 0.03 -0.00 0.01 -0.04 3.22 3.22 1aa1H1 ARG 187 HD3 0.04 0.00 -0.02 -0.04 3.22 3.20 1aa1H1 ALA 188 H 0.00 0.47 -0.18 -0.55 8.40 8.15 1aa1H1 ALA 188 HA -0.00 -0.02 0.42 -0.75 4.34 3.98 1aa1H1 ALA 188 HB3 -0.07 0.04 0.11 -0.04 1.41 1.44 1aa1H1 VAL 189 H -0.03 0.40 -0.28 -0.55 8.24 7.77 1aa1H1 VAL 189 HA -0.02 -0.02 0.37 -0.75 4.13 3.70 1aa1H1 VAL 189 HB -0.00 0.14 0.21 -0.04 2.12 2.43 1aa1H1 VAL 189 HG13 -0.00 0.00 -0.15 -0.04 0.97 0.78 1aa1H1 VAL 189 HG23 -0.13 0.02 -0.01 -0.04 0.95 0.79 1aa1H1 TYR 190 H 0.15 0.57 -0.06 -0.55 8.29 8.39 1aa1H1 TYR 190 HA -0.00 0.08 0.32 -0.75 4.56 4.20 1aa1H1 TYR 190 HB2 0.01 -0.02 0.16 -0.04 3.06 3.17 1aa1H1 TYR 190 HB3 0.01 0.08 0.20 -0.04 2.98 3.23 1aa1H1 TYR 190 HD2 0.01 0.02 0.02 -0.04 7.15 7.16 1aa1H1 TYR 190 HE2 0.01 0.02 -0.11 -0.04 6.85 6.74 1aa1H1 GLU 191 H -0.05 0.49 -0.15 -0.55 8.60 8.34 1aa1H1 GLU 191 HA -0.48 0.04 0.33 -0.75 4.29 3.43 1aa1H1 GLU 191 HB2 -0.06 0.09 0.12 -0.04 2.09 2.20 1aa1H1 GLU 191 HB3 -0.09 -0.22 0.07 -0.04 1.99 1.71 1aa1H1 GLU 191 HG2 0.05 0.18 0.09 -0.04 2.34 2.63 1aa1H1 GLU 191 HG3 0.02 -0.06 0.02 -0.04 2.34 2.28 1aa1H1 CYS 192 H -0.08 0.48 -0.33 -0.55 8.50 8.02 1aa1H1 CYS 192 HA -0.07 0.03 0.27 -0.75 4.58 4.05 1aa1H1 CYS 192 HB2 -0.04 0.13 0.12 -0.04 2.97 3.15 1aa1H1 CYS 192 HB3 -0.04 -0.02 -0.11 -0.04 2.97 2.75 1aa1H1 LEU 193 H -0.07 0.54 -0.05 -0.55 8.37 8.25 1aa1H1 LEU 193 HA -0.06 0.06 0.33 -0.75 4.35 3.92 1aa1H1 LEU 193 HB2 -0.01 0.01 0.06 -0.04 1.64 1.66 1aa1H1 LEU 193 HB3 -0.03 0.08 -0.07 -0.04 1.64 1.58 1aa1H1 LEU 193 HG -0.00 0.05 -0.03 -0.04 1.64 1.61 1aa1H1 LEU 193 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.74 1aa1H1 LEU 193 HD23 -0.03 0.00 -0.33 -0.04 0.89 0.49 1aa1H1 ARG 194 H -0.20 0.51 -0.14 -0.55 8.46 8.08 1aa1H1 ARG 194 HA -0.05 0.13 0.40 -0.75 4.34 4.06 1aa1H1 ARG 194 HB2 -0.08 -0.01 0.11 -0.04 1.90 1.87 1aa1H1 ARG 194 HB3 -0.34 0.03 0.12 -0.04 1.80 1.57 1aa1H1 ARG 194 HG2 -0.36 0.13 0.02 -0.04 1.67 1.43 1aa1H1 ARG 194 HG3 -0.16 -0.03 -0.30 -0.04 1.67 1.15 1aa1H1 ARG 194 HD2 -0.16 0.01 -0.04 -0.04 3.22 2.99 1aa1H1 ARG 194 HD3 -1.10 -0.04 -0.11 -0.04 3.22 1.94 1aa1H1 GLY 195 H -0.11 0.28 -0.59 -0.55 8.43 7.47 1aa1H1 GLY 195 HA2 -0.06 0.04 0.54 -0.51 4.01 4.02 1aa1H1 GLY 195 HA3 -0.08 0.03 0.38 -0.51 4.01 3.83 1aa1H1 GLY 196 H -0.06 0.51 -0.24 -0.55 8.43 8.09 1aa1H1 GLY 196 HA2 -0.04 0.06 0.20 -0.51 4.01 3.71 1aa1H1 GLY 196 HA3 -0.05 0.13 0.89 -0.51 4.01 4.46 1aa1H1 LEU 197 H -0.06 0.13 0.04 -0.55 8.37 7.93 1aa1H1 LEU 197 HA -0.05 0.04 0.58 -0.75 4.35 4.16 1aa1H1 LEU 197 HB2 -0.05 -0.00 -0.19 -0.04 1.64 1.36 1aa1H1 LEU 197 HB3 -0.03 0.01 -0.10 -0.04 1.64 1.49 1aa1H1 LEU 197 HG -0.05 0.02 -0.07 -0.04 1.64 1.50 1aa1H1 LEU 197 HD13 -0.01 -0.04 -0.20 -0.04 0.93 0.64 1aa1H1 LEU 197 HD23 0.00 -0.00 -0.15 -0.04 0.89 0.70 1aa1H1 ASP 198 H -0.14 0.25 0.31 -0.55 8.40 8.28 1aa1H1 ASP 198 HA -0.27 0.26 0.70 -0.75 4.63 4.57 1aa1H1 ASP 198 HB2 -0.68 -0.05 0.18 -0.04 2.71 2.12 1aa1H1 ASP 198 HB3 -0.85 0.04 0.07 -0.04 2.70 1.92 1aa1H1 PHE 199 H -0.07 0.41 0.33 -0.55 8.34 8.45 1aa1H1 PHE 199 HA -0.11 0.46 1.06 -0.75 4.62 5.27 1aa1H1 PHE 199 HB2 -0.22 -0.17 -0.09 -0.04 3.15 2.62 1aa1H1 PHE 199 HB3 -0.54 0.02 -0.08 -0.04 3.06 2.42 1aa1H1 PHE 199 HD2 0.07 -0.05 -0.24 -0.04 7.28 7.02 1aa1H1 PHE 199 HE2 0.09 0.02 -0.19 -0.04 7.38 7.25 1aa1H1 PHE 199 HZ 0.14 0.04 -0.16 -0.04 7.32 7.30 1aa1H1 THR 200 H -0.12 0.49 0.27 -0.55 8.28 8.36 1aa1H1 THR 200 HA -0.13 0.21 0.75 -0.75 4.39 4.46 1aa1H1 THR 200 HB 0.06 -0.03 0.10 -0.04 4.32 4.41 1aa1H1 THR 200 HG23 -0.01 0.02 -0.11 -0.04 1.22 1.08 1aa1H1 ASP 202 HA 0.33 -0.11 0.29 -0.75 4.63 4.38 1aa1H1 ASP 202 HB2 0.12 0.09 0.17 -0.04 2.71 3.05 1aa1H1 ASP 202 HB3 0.15 0.15 0.01 -0.04 2.70 2.97 1aa1H1 ASP 203 H 0.18 0.10 0.16 -0.55 8.40 8.29 1aa1H1 ASP 203 HA 0.04 0.06 0.50 -0.75 4.63 4.47 1aa1H1 ASP 203 HB2 0.09 0.17 0.17 -0.04 2.71 3.10 1aa1H1 ASP 203 HB3 0.07 -0.05 0.10 -0.04 2.70 2.77 1aa1H1 GLU 204 H -0.24 0.09 0.14 -0.55 8.60 8.04 1aa1H1 GLU 204 HA -0.20 0.18 0.27 -0.75 4.29 3.78 1aa1H1 GLU 204 HB2 -0.42 -0.01 0.05 -0.04 2.09 1.67 1aa1H1 GLU 204 HB3 -1.51 -0.01 0.10 -0.04 1.99 0.53 1aa1H1 GLU 204 HG2 -0.16 0.08 -0.20 -0.04 2.34 2.02 1aa1H1 GLU 204 HG3 -0.19 -0.05 -0.04 -0.04 2.34 2.01 1aa1H1 ASN 205 H -0.06 -0.04 -0.35 -0.55 8.53 7.54 1aa1H1 ASN 205 HA -0.03 0.12 0.41 -0.75 4.76 4.51 1aa1H1 ASN 205 HB2 0.01 -0.05 -0.05 -0.04 2.88 2.74 1aa1H1 ASN 205 HB3 0.01 0.03 -0.05 -0.04 2.79 2.74 1aa1H1 ASN 205 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.98 1aa1H1 ASN 205 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.67 1aa1H1 VAL 206 H 0.03 0.22 -0.45 -0.55 8.24 7.49 1aa1H1 VAL 206 HA 0.05 -0.03 0.44 -0.75 4.13 3.84 1aa1H1 VAL 206 HB 0.10 0.13 0.17 -0.04 2.12 2.48 1aa1H1 VAL 206 HG13 0.02 0.01 -0.09 -0.04 0.97 0.87 1aa1H1 VAL 206 HG23 0.10 -0.04 0.02 -0.04 0.95 0.99 1aa1H1 ASN 207 H 0.05 0.07 0.07 -0.55 8.53 8.18 1aa1H1 ASN 207 HA 0.09 0.27 0.79 -0.75 4.76 5.16 1aa1H1 ASN 207 HB2 0.03 -0.15 0.17 -0.04 2.88 2.89 1aa1H1 ASN 207 HB3 0.01 0.08 0.08 -0.04 2.79 2.92 1aa1H1 ASN 207 HD21 -0.01 -0.07 -0.17 -0.04 7.03 6.75 1aa1H1 ASN 207 HD22 -0.00 -0.08 -0.12 -0.04 7.74 7.50 1aa1H1 SER 208 H 0.06 0.25 0.10 -0.55 8.46 8.33 1aa1H1 SER 208 HA 0.14 0.15 0.72 -0.75 4.49 4.75 1aa1H1 SER 208 HB2 0.25 0.12 -0.05 -0.04 3.95 4.23 1aa1H1 SER 208 HB3 0.13 0.01 0.16 -0.04 3.93 4.20 1aa1H1 GLN 209 H 0.06 0.60 0.17 -0.55 8.47 8.75 1aa1H1 GLN 209 HA 0.05 0.24 0.86 -0.75 4.36 4.76 1aa1H1 GLN 209 HB2 0.06 -0.01 -0.01 -0.04 2.15 2.14 1aa1H1 GLN 209 HB3 0.06 -0.01 0.06 -0.04 2.02 2.08 1aa1H1 GLN 209 HG2 0.04 0.01 -0.00 -0.04 2.40 2.40 1aa1H1 GLN 209 HG3 0.04 0.18 -0.04 -0.04 2.39 2.52 1aa1H1 GLN 209 HE21 0.03 0.52 0.09 -0.04 6.97 7.56 1aa1H1 GLN 209 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 1aa1H1 PRO 210 HA 0.04 0.08 0.34 -0.51 4.44 4.39 1aa1H1 PRO 210 HB2 0.09 -0.03 0.10 -0.04 2.28 2.41 1aa1H1 PRO 210 HB3 0.07 0.07 0.07 -0.04 2.02 2.18 1aa1H1 PRO 210 HG2 0.04 0.07 0.09 -0.04 2.03 2.19 1aa1H1 PRO 210 HG3 0.04 0.07 0.09 -0.04 2.03 2.19 1aa1H1 PRO 210 HD2 0.05 0.10 0.18 -0.04 3.68 3.97 1aa1H1 PRO 210 HD3 0.04 0.17 0.22 -0.04 3.65 4.05 1aa1H1 PHE 211 H 0.19 0.08 -0.15 -0.55 8.34 7.91 1aa1H1 PHE 211 HA -0.00 0.20 0.62 -0.75 4.62 4.68 1aa1H1 PHE 211 HB2 0.01 -0.02 0.04 -0.04 3.15 3.13 1aa1H1 PHE 211 HB3 0.01 -0.02 -0.05 -0.04 3.06 2.96 1aa1H1 PHE 211 HD2 0.01 0.04 -0.22 -0.04 7.28 7.06 1aa1H1 PHE 211 HE2 0.00 -0.03 -0.06 -0.04 7.38 7.25 1aa1H1 PHE 211 HZ -0.00 -0.02 0.03 -0.04 7.32 7.29 1aa1H1 MET 212 H 0.03 0.32 -0.46 -0.55 8.47 7.81 1aa1H1 MET 212 HA -0.14 0.01 0.67 -0.75 4.52 4.31 1aa1H1 MET 212 HB2 -0.06 0.19 -0.16 -0.04 2.15 2.09 1aa1H1 MET 212 HB3 -0.02 -0.07 0.01 -0.04 2.03 1.91 1aa1H1 MET 212 HG2 -0.06 0.03 -0.22 -0.04 2.63 2.34 1aa1H1 MET 212 HG3 -0.08 -0.10 0.01 -0.04 2.56 2.35 1aa1H1 MET 212 HE3 -0.23 -0.00 -0.07 -0.04 2.10 1.76 1aa1H1 ARG 213 H -0.09 0.12 0.09 -0.55 8.46 8.02 1aa1H1 ARG 213 HA 0.01 0.08 0.67 -0.75 4.34 4.34 1aa1H1 ARG 213 HB2 -0.16 -0.06 0.12 -0.04 1.90 1.76 1aa1H1 ARG 213 HB3 -0.20 -0.04 0.09 -0.04 1.80 1.61 1aa1H1 ARG 213 HG2 -0.07 0.09 0.00 -0.04 1.67 1.65 1aa1H1 ARG 213 HG3 -0.08 0.03 0.02 -0.04 1.67 1.59 1aa1H1 ARG 213 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 1aa1H1 ARG 213 HD3 0.02 0.03 -0.15 -0.04 3.22 3.08 1aa1H1 TRP 214 H 0.19 0.14 0.25 -0.55 7.97 8.01 1aa1H1 TRP 214 HA -0.03 0.15 0.40 -0.75 4.62 4.38 1aa1H1 TRP 214 HB2 -0.32 0.12 0.11 -0.04 3.23 3.10 1aa1H1 TRP 214 HB3 -0.10 0.17 0.21 -0.04 3.23 3.47 1aa1H1 TRP 214 HD1 -0.11 -0.03 0.10 -0.04 7.22 7.14 1aa1H1 TRP 214 HE1 -0.13 0.00 0.02 -0.04 10.20 10.05 1aa1H1 TRP 214 HE3 -1.80 0.02 -0.23 -0.04 7.59 5.53 1aa1H1 TRP 214 HZ2 -0.18 -0.00 -0.06 -0.04 7.44 7.16 1aa1H1 TRP 214 HZ3 -0.19 0.07 0.00 -0.04 7.13 6.97 1aa1H1 TRP 214 HH2 -0.19 0.11 -0.08 -0.04 7.19 6.98 1aa1H1 ARG 215 H -1.59 0.08 -0.07 -0.55 8.46 6.33 1aa1H1 ARG 215 HA -0.93 0.14 0.36 -0.75 4.34 3.16 1aa1H1 ARG 215 HB2 -2.01 0.00 0.11 -0.04 1.90 -0.05 1aa1H1 ARG 215 HB3 -0.81 -0.01 0.03 -0.04 1.80 0.96 1aa1H1 ARG 215 HG2 -0.80 0.00 -0.01 -0.04 1.67 0.83 1aa1H1 ARG 215 HG3 -1.57 0.06 0.04 -0.04 1.67 0.16 1aa1H1 ARG 215 HD2 -0.80 -0.01 0.00 -0.04 3.22 2.37 1aa1H1 ARG 215 HD3 -0.59 -0.02 -0.03 -0.04 3.22 2.54 1aa1H1 ASP 216 H -0.30 0.09 -0.24 -0.55 8.40 7.40 1aa1H1 ASP 216 HA -0.08 0.09 0.40 -0.75 4.63 4.29 1aa1H1 ASP 216 HB2 -0.04 0.09 0.11 -0.04 2.71 2.82 1aa1H1 ASP 216 HB3 0.14 -0.05 0.03 -0.04 2.70 2.78 1aa1H1 ARG 217 H 0.04 0.39 -0.22 -0.55 8.46 8.12 1aa1H1 ARG 217 HA 0.17 -0.04 0.45 -0.75 4.34 4.17 1aa1H1 ARG 217 HB2 0.02 -0.05 0.02 -0.04 1.90 1.85 1aa1H1 ARG 217 HB3 0.28 0.19 0.13 -0.04 1.80 2.36 1aa1H1 ARG 217 HG2 0.19 0.05 -0.23 -0.04 1.67 1.63 1aa1H1 ARG 217 HG3 -0.09 -0.08 0.00 -0.04 1.67 1.47 1aa1H1 ARG 217 HD2 -0.41 -0.03 -0.05 -0.04 3.22 2.70 1aa1H1 ARG 217 HD3 -0.24 -0.04 -0.07 -0.04 3.22 2.83 1aa1H1 PHE 218 H 0.53 0.58 -0.02 -0.55 8.34 8.88 1aa1H1 PHE 218 HA 0.14 0.04 0.38 -0.75 4.62 4.42 1aa1H1 PHE 218 HB2 0.39 0.04 0.17 -0.04 3.15 3.71 1aa1H1 PHE 218 HB3 0.23 0.04 -0.04 -0.04 3.06 3.25 1aa1H1 PHE 218 HD2 0.38 -0.05 -0.03 -0.04 7.28 7.54 1aa1H1 PHE 218 HE2 0.24 0.17 -0.03 -0.04 7.38 7.73 1aa1H1 PHE 218 HZ 0.10 0.07 -0.30 -0.04 7.32 7.16 1aa1H1 LEU 219 H 0.26 0.50 -0.16 -0.55 8.37 8.41 1aa1H1 LEU 219 HA 0.07 0.09 0.40 -0.75 4.35 4.16 1aa1H1 LEU 219 HB2 0.12 0.08 0.13 -0.04 1.64 1.94 1aa1H1 LEU 219 HB3 -0.18 0.01 0.15 -0.04 1.64 1.58 1aa1H1 LEU 219 HG -0.02 0.03 0.04 -0.04 1.64 1.65 1aa1H1 LEU 219 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.80 1aa1H1 LEU 219 HD23 -0.48 -0.02 -0.19 -0.04 0.89 0.16 1aa1H1 PHE 220 H 0.16 0.52 -0.04 -0.55 8.34 8.42 1aa1H1 PHE 220 HA 0.03 0.06 0.58 -0.75 4.62 4.53 1aa1H1 PHE 220 HB2 0.04 0.10 0.09 -0.04 3.15 3.35 1aa1H1 PHE 220 HB3 0.04 -0.06 0.04 -0.04 3.06 3.03 1aa1H1 PHE 220 HD2 0.01 0.10 -0.02 -0.04 7.28 7.33 1aa1H1 PHE 220 HE2 -0.02 -0.01 -0.01 -0.04 7.38 7.30 1aa1H1 PHE 220 HZ -0.02 0.01 -0.00 -0.04 7.32 7.27 1aa1H1 CYS 221 H 0.15 0.65 -0.08 -0.55 8.50 8.66 1aa1H1 CYS 221 HA -0.02 -0.05 0.45 -0.75 4.58 4.20 1aa1H1 CYS 221 HB2 -0.06 0.17 0.14 -0.04 2.97 3.18 1aa1H1 CYS 221 HB3 -0.35 -0.02 -0.03 -0.04 2.97 2.53 1aa1H1 ALA 222 H 0.01 0.49 -0.26 -0.55 8.40 8.09 1aa1H1 ALA 222 HA -0.21 0.03 0.43 -0.75 4.34 3.83 1aa1H1 ALA 222 HB3 -0.00 0.06 0.12 -0.04 1.41 1.54 1aa1H1 GLU 223 H 0.04 0.38 -0.10 -0.55 8.60 8.38 1aa1H1 GLU 223 HA 0.12 0.05 0.41 -0.75 4.29 4.12 1aa1H1 GLU 223 HB2 0.04 0.03 0.16 -0.04 2.09 2.28 1aa1H1 GLU 223 HB3 0.11 0.04 0.16 -0.04 1.99 2.26 1aa1H1 GLU 223 HG2 0.03 -0.01 -0.08 -0.04 2.34 2.24 1aa1H1 GLU 223 HG3 0.04 0.01 0.06 -0.04 2.34 2.41 1aa1H1 ALA 224 H 0.06 0.54 -0.16 -0.55 8.40 8.29 1aa1H1 ALA 224 HA 0.04 -0.01 0.42 -0.75 4.34 4.03 1aa1H1 ALA 224 HB3 0.09 -0.03 0.12 -0.04 1.41 1.56 1aa1H1 LEU 225 H -0.05 0.69 -0.03 -0.55 8.37 8.43 1aa1H1 LEU 225 HA 0.02 0.00 0.37 -0.75 4.35 3.99 1aa1H1 LEU 225 HB2 -0.07 -0.02 -0.09 -0.04 1.64 1.43 1aa1H1 LEU 225 HB3 -0.07 -0.00 0.02 -0.04 1.64 1.54 1aa1H1 LEU 225 HG -0.50 0.11 0.08 -0.04 1.64 1.29 1aa1H1 LEU 225 HD13 -0.35 0.03 -0.22 -0.04 0.93 0.35 1aa1H1 LEU 225 HD23 -0.14 -0.04 -0.09 -0.04 0.89 0.58 1aa1H1 TYR 226 H -0.08 0.54 -0.20 -0.55 8.29 8.01 1aa1H1 TYR 226 HA 0.02 0.08 0.51 -0.75 4.56 4.42 1aa1H1 TYR 226 HB2 0.00 0.09 0.15 -0.04 3.06 3.26 1aa1H1 TYR 226 HB3 0.00 -0.06 0.02 -0.04 2.98 2.90 1aa1H1 TYR 226 HD2 -0.00 -0.05 -0.02 -0.04 7.15 7.04 1aa1H1 TYR 226 HE2 -0.01 0.03 0.01 -0.04 6.85 6.84 1aa1H1 LYS 227 H 0.10 0.45 -0.16 -0.55 8.42 8.25 1aa1H1 LYS 227 HA 0.05 0.03 0.48 -0.75 4.32 4.12 1aa1H1 LYS 227 HB2 -0.06 0.03 0.14 -0.04 1.87 1.93 1aa1H1 LYS 227 HB3 -0.09 0.10 0.20 -0.04 1.79 1.96 1aa1H1 LYS 227 HG2 -0.13 0.00 -0.17 -0.04 1.46 1.12 1aa1H1 LYS 227 HG3 -0.11 -0.03 0.04 -0.04 1.46 1.32 1aa1H1 LYS 227 HD2 -0.33 -0.02 -0.01 -0.04 1.69 1.28 1aa1H1 LYS 227 HD3 -1.16 -0.01 -0.01 -0.04 1.68 0.46 1aa1H1 LYS 227 HE2 -0.54 -0.05 -0.02 -0.04 2.99 2.34 1aa1H1 LYS 227 HE3 -0.56 0.02 -0.04 -0.04 2.99 2.36 1aa1H1 ALA 228 H 0.19 0.52 -0.08 -0.55 8.40 8.48 1aa1H1 ALA 228 HA 0.25 -0.01 0.43 -0.75 4.34 4.26 1aa1H1 ALA 228 HB3 0.12 0.02 0.03 -0.04 1.41 1.54 1aa1H1 GLN 229 H 0.09 0.49 -0.18 -0.55 8.47 8.32 1aa1H1 GLN 229 HA 0.04 0.18 0.41 -0.75 4.36 4.24 1aa1H1 GLN 229 HB2 0.06 0.02 0.18 -0.04 2.15 2.36 1aa1H1 GLN 229 HB3 0.13 0.03 0.15 -0.04 2.02 2.29 1aa1H1 GLN 229 HG2 0.07 -0.04 -0.27 -0.04 2.40 2.12 1aa1H1 GLN 229 HG3 0.04 0.25 -0.14 -0.04 2.39 2.49 1aa1H1 GLN 229 HE21 0.14 0.02 0.01 -0.04 6.97 7.10 1aa1H1 GLN 229 HE22 0.10 -0.02 -0.06 -0.04 7.69 7.67 1aa1H1 ALA 230 H 0.09 0.46 -0.23 -0.55 8.40 8.18 1aa1H1 ALA 230 HA 0.04 0.03 0.44 -0.75 4.34 4.10 1aa1H1 ALA 230 HB3 0.05 -0.00 0.13 -0.04 1.41 1.54 1aa1H1 GLU 231 H 0.09 0.46 -0.19 -0.55 8.60 8.41 1aa1H1 GLU 231 HA 0.05 -0.03 0.42 -0.75 4.29 3.99 1aa1H1 GLU 231 HB2 0.13 -0.01 0.14 -0.04 2.09 2.31 1aa1H1 GLU 231 HB3 0.11 0.11 0.22 -0.04 1.99 2.39 1aa1H1 GLU 231 HG2 0.05 0.06 -0.17 -0.04 2.34 2.25 1aa1H1 GLU 231 HG3 0.07 -0.07 0.04 -0.04 2.34 2.33 1aa1H1 THR 232 H 0.04 0.55 0.02 -0.55 8.28 8.34 1aa1H1 THR 232 HA 0.02 0.08 0.66 -0.75 4.39 4.39 1aa1H1 THR 232 HB -0.00 -0.05 0.07 -0.04 4.32 4.30 1aa1H1 THR 232 HG23 0.00 0.03 0.09 -0.04 1.22 1.30 1aa1H1 GLY 233 H 0.03 0.60 -0.07 -0.55 8.43 8.44 1aa1H1 GLY 233 HA2 0.02 0.02 0.32 -0.51 4.01 3.85 1aa1H1 GLY 233 HA3 0.01 0.05 0.57 -0.51 4.01 4.13 1aa1H1 GLU 234 H 0.00 0.05 -0.26 -0.55 8.60 7.85 1aa1H1 GLU 234 HA -0.01 0.15 0.87 -0.75 4.29 4.55 1aa1H1 GLU 234 HB2 -0.03 -0.03 -0.04 -0.04 2.09 1.95 1aa1H1 GLU 234 HB3 -0.05 0.07 -0.02 -0.04 1.99 1.96 1aa1H1 GLU 234 HG2 -0.01 0.03 -0.06 -0.04 2.34 2.25 1aa1H1 GLU 234 HG3 -0.01 0.05 -0.20 -0.04 2.34 2.14 1aa1H1 ILE 235 H -0.02 0.19 0.16 -0.55 8.25 8.02 1aa1H1 ILE 235 HA 0.01 -0.01 0.47 -0.75 4.18 3.90 1aa1H1 ILE 235 HB -0.04 0.11 0.18 -0.04 1.89 2.11 1aa1H1 ILE 235 HG12 0.02 -0.04 0.04 -0.04 1.49 1.47 1aa1H1 ILE 235 HG13 0.00 -0.03 0.08 -0.04 1.21 1.22 1aa1H1 ILE 235 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 1aa1H1 ILE 235 HD13 0.00 0.04 0.03 -0.04 0.88 0.92 1aa1H1 LYS 236 H 0.00 0.13 0.26 -0.55 8.42 8.26 1aa1H1 LYS 236 HA -0.11 0.36 1.04 -0.75 4.32 4.86 1aa1H1 LYS 236 HB2 -0.02 -0.04 0.04 -0.04 1.87 1.81 1aa1H1 LYS 236 HB3 -0.03 -0.06 0.04 -0.04 1.79 1.70 1aa1H1 LYS 236 HG2 -0.01 0.20 -0.16 -0.04 1.46 1.44 1aa1H1 LYS 236 HG3 0.00 -0.16 -0.17 -0.04 1.46 1.09 1aa1H1 LYS 236 HD2 -0.06 -0.06 -0.05 -0.04 1.69 1.48 1aa1H1 LYS 236 HD3 -0.09 0.16 -0.15 -0.04 1.68 1.55 1aa1H1 LYS 236 HE2 -0.03 0.00 -0.20 -0.04 2.99 2.72 1aa1H1 LYS 236 HE3 -0.02 -0.12 -0.26 -0.04 2.99 2.54 1aa1H1 GLY 237 H 0.03 0.59 0.40 -0.55 8.43 8.90 1aa1H1 GLY 237 HA2 0.08 0.14 0.82 -0.51 4.01 4.54 1aa1H1 GLY 237 HA3 0.30 0.00 0.24 -0.51 4.01 4.05 1aa1H1 HIS 238 H 0.11 0.30 0.14 -0.55 8.41 8.41 1aa1H1 HIS 238 HA -0.12 0.14 0.82 -0.75 4.63 4.72 1aa1H1 HIS 238 HB2 -0.04 0.02 -0.12 -0.04 3.26 3.08 1aa1H1 HIS 238 HB3 -0.05 0.00 0.02 -0.04 3.20 3.13 1aa1H1 HIS 238 HD2 -0.03 -0.06 -0.57 -0.04 6.97 6.27 1aa1H1 HIS 238 HE1 0.05 -0.10 -0.11 -0.04 7.75 7.54 1aa1H1 TYR 239 H -0.70 0.48 0.17 -0.55 8.29 7.68 1aa1H1 TYR 239 HA -0.15 0.08 0.21 -0.75 4.56 3.95 1aa1H1 TYR 239 HB2 -0.26 0.07 0.13 -0.04 3.06 2.96 1aa1H1 TYR 239 HB3 -0.18 -0.05 -0.21 -0.04 2.98 2.49 1aa1H1 TYR 239 HD2 -0.45 0.00 -0.27 -0.04 7.15 6.39 1aa1H1 TYR 239 HE2 -0.91 -0.02 -0.25 -0.04 6.85 5.63 1aa1H1 LEU 240 H 0.00 0.50 0.31 -0.55 8.37 8.63 1aa1H1 LEU 240 HA 0.04 0.03 0.59 -0.75 4.35 4.26 1aa1H1 LEU 240 HB2 -0.33 0.04 0.27 -0.04 1.64 1.57 1aa1H1 LEU 240 HB3 -1.28 -0.03 0.01 -0.04 1.64 0.30 1aa1H1 LEU 240 HG -0.03 0.23 0.04 -0.04 1.64 1.84 1aa1H1 LEU 240 HD13 -0.39 0.00 0.05 -0.04 0.93 0.55 1aa1H1 LEU 240 HD23 -0.30 -0.03 -0.05 -0.04 0.89 0.46 1aa1H1 ASN 241 H 0.17 0.20 0.15 -0.55 8.53 8.50 1aa1H1 ASN 241 HA 0.13 -0.05 0.47 -0.75 4.76 4.56 1aa1H1 ASN 241 HB2 0.13 0.05 0.09 -0.04 2.88 3.11 1aa1H1 ASN 241 HB3 0.17 0.18 0.24 -0.04 2.79 3.33 1aa1H1 ASN 241 HD21 -0.01 -0.13 -0.07 -0.04 7.03 6.78 1aa1H1 ASN 241 HD22 0.04 0.29 -0.11 -0.04 7.74 7.92 1aa1H1 ALA 242 H 0.13 0.66 0.42 -0.55 8.40 9.06 1aa1H1 ALA 242 HA 0.08 0.16 0.79 -0.75 4.34 4.61 1aa1H1 ALA 242 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 1aa1H1 THR 243 H 0.11 0.05 -0.05 -0.55 8.28 7.84 1aa1H1 THR 243 HA 0.22 -0.01 0.43 -0.75 4.39 4.27 1aa1H1 THR 243 HB 0.02 0.11 0.01 -0.04 4.32 4.42 1aa1H1 THR 243 HG23 -0.03 0.01 -0.06 -0.04 1.22 1.11 1aa1H1 ALA 244 H 0.04 0.21 0.23 -0.55 8.40 8.34 1aa1H1 ALA 244 HA -0.04 0.14 0.73 -0.75 4.34 4.41 1aa1H1 ALA 244 HB3 -0.13 0.01 -0.13 -0.04 1.41 1.12 1aa1H1 GLY 245 H -0.04 0.11 0.16 -0.55 8.43 8.11 1aa1H1 GLY 245 HA2 -0.01 0.15 0.42 -0.51 4.01 4.06 1aa1H1 GLY 245 HA3 -0.02 0.01 0.34 -0.51 4.01 3.84 1aa1H1 THR 246 H -0.05 0.02 -0.01 -0.55 8.28 7.70 1aa1H1 THR 246 HA -0.02 0.33 0.84 -0.75 4.39 4.78 1aa1H1 THR 246 HB -0.02 -0.02 0.18 -0.04 4.32 4.42 1aa1H1 THR 246 HG23 -0.02 0.04 -0.12 -0.04 1.22 1.09 1aa1H1 CYS 247 H -0.03 0.23 0.16 -0.55 8.50 8.32 1aa1H1 CYS 247 HA -0.06 0.14 0.45 -0.75 4.58 4.36 1aa1H1 CYS 247 HB2 -0.03 -0.02 0.11 -0.04 2.97 2.99 1aa1H1 CYS 247 HB3 -0.04 0.09 0.04 -0.04 2.97 3.02 1aa1H1 GLU 248 H -0.04 0.07 -0.08 -0.55 8.60 8.00 1aa1H1 GLU 248 HA -0.06 0.15 0.39 -0.75 4.29 4.02 1aa1H1 GLU 248 HB2 -0.04 -0.08 0.07 -0.04 2.09 2.00 1aa1H1 GLU 248 HB3 -0.03 0.08 -0.03 -0.04 1.99 1.97 1aa1H1 GLU 248 HG2 -0.02 0.07 0.02 -0.04 2.34 2.38 1aa1H1 GLU 248 HG3 -0.02 0.06 0.03 -0.04 2.34 2.36 1aa1H1 ASP 249 H -0.07 0.02 -0.24 -0.55 8.40 7.55 1aa1H1 ASP 249 HA -0.14 0.10 0.45 -0.75 4.63 4.28 1aa1H1 ASP 249 HB2 -0.10 -0.15 0.12 -0.04 2.71 2.55 1aa1H1 ASP 249 HB3 -0.19 0.08 0.00 -0.04 2.70 2.55 1aa1H1 MET 250 H -0.12 0.38 -0.22 -0.55 8.47 7.95 1aa1H1 MET 250 HA -0.20 0.26 0.44 -0.75 4.52 4.27 1aa1H1 MET 250 HB2 -0.09 -0.06 0.11 -0.04 2.15 2.07 1aa1H1 MET 250 HB3 -0.12 0.07 0.18 -0.04 2.03 2.12 1aa1H1 MET 250 HG2 -0.18 -0.00 -0.27 -0.04 2.63 2.13 1aa1H1 MET 250 HG3 -0.14 0.09 -0.05 -0.04 2.56 2.42 1aa1H1 MET 250 HE3 -0.14 0.00 0.01 -0.04 2.10 1.93 1aa1H1 MET 251 H -0.15 0.51 -0.14 -0.55 8.47 8.15 1aa1H1 MET 251 HA -0.28 0.05 0.44 -0.75 4.52 3.98 1aa1H1 MET 251 HB2 -0.12 0.04 0.15 -0.04 2.15 2.18 1aa1H1 MET 251 HB3 -0.18 -0.01 0.02 -0.04 2.03 1.82 1aa1H1 MET 251 HG2 -0.12 0.12 0.05 -0.04 2.63 2.63 1aa1H1 MET 251 HG3 -0.10 -0.03 -0.02 -0.04 2.56 2.37 1aa1H1 MET 251 HE3 -0.60 0.00 -0.00 -0.04 2.10 1.45 1aa1H1 LYS 252 H -0.17 0.44 -0.20 -0.55 8.42 7.93 1aa1H1 LYS 252 HA -0.04 0.03 0.38 -0.75 4.32 3.93 1aa1H1 LYS 252 HB2 -0.21 0.13 0.19 -0.04 1.87 1.94 1aa1H1 LYS 252 HB3 -0.03 -0.06 -0.01 -0.04 1.79 1.65 1aa1H1 LYS 252 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 1aa1H1 LYS 252 HG3 -0.05 0.08 0.06 -0.04 1.46 1.51 1aa1H1 LYS 252 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 1aa1H1 LYS 252 HD3 -0.04 -0.07 -0.07 -0.04 1.68 1.46 1aa1H1 LYS 252 HE2 0.14 0.00 -0.00 -0.04 2.99 3.09 1aa1H1 LYS 252 HE3 0.10 0.02 -0.01 -0.04 2.99 3.06 1aa1H1 ARG 253 H -0.43 0.42 -0.26 -0.55 8.46 7.64 1aa1H1 ARG 253 HA -0.74 -0.02 0.49 -0.75 4.34 3.32 1aa1H1 ARG 253 HB2 -0.36 0.18 0.21 -0.04 1.90 1.89 1aa1H1 ARG 253 HB3 -0.32 0.00 0.04 -0.04 1.80 1.48 1aa1H1 ARG 253 HG2 -3.28 -0.13 0.00 -0.04 1.67 -1.78 1aa1H1 ARG 253 HG3 -1.36 0.06 0.07 -0.04 1.67 0.40 1aa1H1 ARG 253 HD2 -0.48 0.15 -0.08 -0.04 3.22 2.76 1aa1H1 ARG 253 HD3 -0.69 0.07 -0.02 -0.04 3.22 2.54 1aa1H1 ALA 254 H -0.15 0.45 -0.06 -0.55 8.40 8.10 1aa1H1 ALA 254 HA 0.10 0.03 0.38 -0.75 4.34 4.11 1aa1H1 ALA 254 HB3 -0.22 0.03 0.08 -0.04 1.41 1.26 1aa1H1 VAL 255 H -0.07 0.56 -0.18 -0.55 8.24 8.01 1aa1H1 VAL 255 HA 0.22 0.06 0.36 -0.75 4.13 4.01 1aa1H1 VAL 255 HB 0.08 0.09 0.14 -0.04 2.12 2.38 1aa1H1 VAL 255 HG13 0.16 -0.02 -0.10 -0.04 0.97 0.97 1aa1H1 VAL 255 HG23 -0.04 0.04 0.02 -0.04 0.95 0.93 1aa1H1 PHE 256 H 0.37 0.41 -0.21 -0.55 8.34 8.36 1aa1H1 PHE 256 HA 0.19 0.02 0.47 -0.75 4.62 4.55 1aa1H1 PHE 256 HB2 0.39 0.02 0.13 -0.04 3.15 3.65 1aa1H1 PHE 256 HB3 0.55 0.10 0.10 -0.04 3.06 3.77 1aa1H1 PHE 256 HD2 0.26 0.01 0.01 -0.04 7.28 7.51 1aa1H1 PHE 256 HE2 0.04 0.00 -0.01 -0.04 7.38 7.38 1aa1H1 PHE 256 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.23 1aa1H1 ALA 257 H 0.36 0.41 -0.24 -0.55 8.40 8.38 1aa1H1 ALA 257 HA 0.02 -0.04 0.39 -0.75 4.34 3.96 1aa1H1 ALA 257 HB3 0.11 0.05 0.08 -0.04 1.41 1.61 1aa1H1 ARG 258 H 0.18 0.41 -0.20 -0.55 8.46 8.30 1aa1H1 ARG 258 HA 0.09 0.13 0.35 -0.75 4.34 4.15 1aa1H1 ARG 258 HB2 0.27 0.03 0.13 -0.04 1.90 2.28 1aa1H1 ARG 258 HB3 0.17 0.02 0.09 -0.04 1.80 2.04 1aa1H1 ARG 258 HG2 0.07 0.11 0.04 -0.04 1.67 1.85 1aa1H1 ARG 258 HG3 0.09 -0.06 0.00 -0.04 1.67 1.66 1aa1H1 ARG 258 HD2 0.08 -0.06 -0.11 -0.04 3.22 3.09 1aa1H1 ARG 258 HD3 0.05 0.01 -0.02 -0.04 3.22 3.22 1aa1H1 GLU 259 H 0.12 0.47 -0.11 -0.55 8.60 8.54 1aa1H1 GLU 259 HA 0.07 0.01 0.38 -0.75 4.29 3.99 1aa1H1 GLU 259 HB2 0.18 -0.01 0.13 -0.04 2.09 2.35 1aa1H1 GLU 259 HB3 0.10 0.07 0.14 -0.04 1.99 2.26 1aa1H1 GLU 259 HG2 0.07 0.03 -0.07 -0.04 2.34 2.33 1aa1H1 GLU 259 HG3 0.10 -0.03 0.06 -0.04 2.34 2.43 1aa1H1 LEU 260 H -0.14 0.47 -0.25 -0.55 8.37 7.90 1aa1H1 LEU 260 HA -0.05 0.01 0.58 -0.75 4.35 4.14 1aa1H1 LEU 260 HB2 -0.14 0.09 0.12 -0.04 1.64 1.67 1aa1H1 LEU 260 HB3 -0.04 -0.06 0.09 -0.04 1.64 1.59 1aa1H1 LEU 260 HG -0.91 0.10 0.01 -0.04 1.64 0.80 1aa1H1 LEU 260 HD13 -0.32 -0.04 -0.13 -0.04 0.93 0.40 1aa1H1 LEU 260 HD23 -0.14 -0.02 -0.00 -0.04 0.89 0.68 1aa1H1 GLY 261 H 0.03 0.45 -0.40 -0.55 8.43 7.96 1aa1H1 GLY 261 HA2 0.05 0.09 0.31 -0.51 4.01 3.95 1aa1H1 GLY 261 HA3 0.08 -0.02 0.40 -0.51 4.01 3.96 1aa1H1 VAL 262 H 0.03 0.15 -0.20 -0.55 8.24 7.68 1aa1H1 VAL 262 HA 0.02 0.15 0.55 -0.75 4.13 4.10 1aa1H1 VAL 262 HB -0.06 -0.07 0.12 -0.04 2.12 2.07 1aa1H1 VAL 262 HG13 -0.15 -0.00 -0.05 -0.04 0.97 0.73 1aa1H1 VAL 262 HG23 -0.05 0.03 -0.01 -0.04 0.95 0.87 1aa1H1 PRO 263 HA 0.01 0.27 0.64 -0.51 4.44 4.85 1aa1H1 PRO 263 HB2 0.05 -0.05 0.01 -0.04 2.28 2.25 1aa1H1 PRO 263 HB3 0.03 0.11 0.08 -0.04 2.02 2.20 1aa1H1 PRO 263 HG2 0.10 -0.15 0.10 -0.04 2.03 2.03 1aa1H1 PRO 263 HG3 0.07 0.22 0.08 -0.04 2.03 2.35 1aa1H1 PRO 263 HD2 -0.01 -0.04 0.29 -0.04 3.68 3.88 1aa1H1 PRO 263 HD3 0.02 0.23 0.28 -0.04 3.65 4.13 1aa1H1 ILE 264 H 0.02 0.17 -0.03 -0.55 8.25 7.86 1aa1H1 ILE 264 HA -0.02 0.27 0.96 -0.75 4.18 4.63 1aa1H1 ILE 264 HB -0.03 0.08 -0.40 -0.04 1.89 1.50 1aa1H1 ILE 264 HG12 -0.13 -0.07 -0.28 -0.04 1.49 0.97 1aa1H1 ILE 264 HG13 -0.18 0.16 -0.23 -0.04 1.21 0.92 1aa1H1 ILE 264 HG23 0.12 -0.00 -0.26 -0.04 0.93 0.75 1aa1H1 ILE 264 HD13 -0.57 -0.03 -0.26 -0.04 0.88 -0.03 1aa1H1 VAL 265 H -0.02 0.61 0.30 -0.55 8.24 8.58 1aa1H1 VAL 265 HA -0.00 0.12 0.93 -0.75 4.13 4.42 1aa1H1 VAL 265 HB 0.05 -0.02 0.18 -0.04 2.12 2.28 1aa1H1 VAL 265 HG13 0.04 0.00 -0.10 -0.04 0.97 0.87 1aa1H1 VAL 265 HG23 0.05 0.01 -0.09 -0.04 0.95 0.88 1aa1H1 MET 266 H 0.07 0.54 0.26 -0.55 8.47 8.79 1aa1H1 MET 266 HA 0.06 0.31 0.99 -0.75 4.52 5.13 1aa1H1 MET 266 HB2 0.09 0.01 -0.30 -0.04 2.15 1.91 1aa1H1 MET 266 HB3 0.11 0.02 -0.49 -0.04 2.03 1.62 1aa1H1 MET 266 HG2 0.12 -0.15 -0.38 -0.04 2.63 2.19 1aa1H1 MET 266 HG3 0.25 -0.00 -0.12 -0.04 2.56 2.64 1aa1H1 MET 266 HE3 0.06 -0.06 -0.29 -0.04 2.10 1.77 1aa1H1 HIS 267 H 0.12 0.60 0.35 -0.55 8.41 8.93 1aa1H1 HIS 267 HA 0.03 0.01 0.75 -0.75 4.63 4.66 1aa1H1 HIS 267 HB2 0.01 0.11 -0.27 -0.04 3.26 3.07 1aa1H1 HIS 267 HB3 0.01 0.06 -0.03 -0.04 3.20 3.19 1aa1H1 HIS 267 HD2 -0.01 -0.03 0.01 -0.04 6.97 6.89 1aa1H1 HIS 267 HE1 -0.02 0.06 -0.18 -0.04 7.75 7.56 1aa1H1 ASP 268 H -0.31 0.20 0.10 -0.55 8.40 7.85 1aa1H1 ASP 268 HA -0.01 0.19 0.86 -0.75 4.63 4.92 1aa1H1 ASP 268 HB2 -0.18 -0.01 0.25 -0.04 2.71 2.73 1aa1H1 ASP 268 HB3 -0.09 -0.05 0.14 -0.04 2.70 2.66 1aa1H1 TYR 269 H 0.17 0.38 0.08 -0.55 8.29 8.37 1aa1H1 TYR 269 HA -0.39 0.06 0.23 -0.75 4.56 3.71 1aa1H1 TYR 269 HB2 -0.14 0.03 -0.00 -0.04 3.06 2.91 1aa1H1 TYR 269 HB3 -0.06 0.08 0.03 -0.04 2.98 2.99 1aa1H1 TYR 269 HD2 -0.18 0.03 -0.05 -0.04 7.15 6.91 1aa1H1 TYR 269 HE2 0.16 -0.01 -0.10 -0.04 6.85 6.86 1aa1H1 LEU 270 H -0.35 0.11 -0.23 -0.55 8.37 7.35 1aa1H1 LEU 270 HA -0.59 0.14 0.56 -0.75 4.35 3.71 1aa1H1 LEU 270 HB2 -0.25 0.21 0.02 -0.04 1.64 1.57 1aa1H1 LEU 270 HB3 -0.27 0.03 -0.05 -0.04 1.64 1.31 1aa1H1 LEU 270 HG -1.11 -0.07 -0.08 -0.04 1.64 0.35 1aa1H1 LEU 270 HD13 -0.10 0.03 -0.14 -0.04 0.93 0.67 1aa1H1 LEU 270 HD23 -0.73 0.02 -0.14 -0.04 0.89 0.00 1aa1H1 THR 271 H -0.18 0.03 -0.09 -0.55 8.28 7.49 1aa1H1 THR 271 HA -0.10 0.16 0.56 -0.75 4.39 4.26 1aa1H1 THR 271 HB -0.07 0.04 0.00 -0.04 4.32 4.26 1aa1H1 THR 271 HG23 -0.07 0.02 -0.10 -0.04 1.22 1.02 1aa1H1 GLY 272 H -0.21 0.45 -0.05 -0.55 8.43 8.07 1aa1H1 GLY 272 HA2 -0.01 0.10 0.49 -0.51 4.01 4.08 1aa1H1 GLY 272 HA3 -0.02 -0.03 0.27 -0.51 4.01 3.71 1aa1H1 GLY 273 H -0.16 0.27 -0.34 -0.55 8.43 7.65 1aa1H1 GLY 273 HA2 -0.14 0.12 0.30 -0.51 4.01 3.77 1aa1H1 GLY 273 HA3 -0.01 0.15 0.79 -0.51 4.01 4.43 1aa1H1 PHE 274 H 0.10 0.19 0.15 -0.55 8.34 8.23 1aa1H1 PHE 274 HA 0.12 0.15 0.44 -0.75 4.62 4.58 1aa1H1 PHE 274 HB2 0.08 -0.01 0.12 -0.04 3.15 3.29 1aa1H1 PHE 274 HB3 0.06 -0.04 0.01 -0.04 3.06 3.04 1aa1H1 PHE 274 HD2 0.14 0.01 -0.01 -0.04 7.28 7.39 1aa1H1 PHE 274 HE2 0.34 0.05 -0.16 -0.04 7.38 7.57 1aa1H1 PHE 274 HZ 0.35 0.04 -0.10 -0.04 7.32 7.57 1aa1H1 THR 275 H 0.15 0.11 -0.07 -0.55 8.28 7.93 1aa1H1 THR 275 HA 0.08 0.12 0.48 -0.75 4.39 4.31 1aa1H1 THR 275 HB 0.06 0.01 0.10 -0.04 4.32 4.44 1aa1H1 THR 275 HG23 0.03 0.02 -0.05 -0.04 1.22 1.18 1aa1H1 ALA 276 H 0.06 0.15 -0.27 -0.55 8.40 7.79 1aa1H1 ALA 276 HA -0.02 0.04 0.40 -0.75 4.34 4.00 1aa1H1 ALA 276 HB3 0.03 0.03 -0.06 -0.04 1.41 1.36 1aa1H1 ASN 277 H 0.11 0.48 -0.22 -0.55 8.53 8.36 1aa1H1 ASN 277 HA -0.10 -0.02 0.30 -0.75 4.76 4.19 1aa1H1 ASN 277 HB2 0.24 0.01 0.05 -0.04 2.88 3.15 1aa1H1 ASN 277 HB3 0.19 0.03 0.09 -0.04 2.79 3.06 1aa1H1 ASN 277 HD21 0.05 0.38 -0.11 -0.04 7.03 7.30 1aa1H1 ASN 277 HD22 0.17 -0.05 -0.24 -0.04 7.74 7.58 1aa1H1 THR 278 H 0.05 0.49 -0.14 -0.55 8.28 8.14 1aa1H1 THR 278 HA -0.11 0.24 0.50 -0.75 4.39 4.26 1aa1H1 THR 278 HB -0.07 -0.00 0.17 -0.04 4.32 4.38 1aa1H1 THR 278 HG23 -0.26 0.05 0.12 -0.04 1.22 1.08 1aa1H1 THR 279 H -0.08 0.32 -0.21 -0.55 8.28 7.76 1aa1H1 THR 279 HA -0.08 0.04 0.42 -0.75 4.39 4.01 1aa1H1 THR 279 HB -0.06 0.13 0.22 -0.04 4.32 4.57 1aa1H1 THR 279 HG23 -0.03 -0.02 -0.12 -0.04 1.22 1.01 1aa1H1 LEU 280 H -0.11 0.52 -0.12 -0.55 8.37 8.11 1aa1H1 LEU 280 HA -0.03 -0.03 0.33 -0.75 4.35 3.87 1aa1H1 LEU 280 HB2 -0.26 -0.05 0.04 -0.04 1.64 1.33 1aa1H1 LEU 280 HB3 -0.18 0.13 0.08 -0.04 1.64 1.63 1aa1H1 LEU 280 HG -0.03 0.05 -0.22 -0.04 1.64 1.40 1aa1H1 LEU 280 HD13 -0.07 -0.01 -0.04 -0.04 0.93 0.77 1aa1H1 LEU 280 HD23 -0.19 -0.02 -0.16 -0.04 0.89 0.47 1aa1H1 SER 281 H -0.05 0.65 -0.15 -0.55 8.46 8.36 1aa1H1 SER 281 HA 0.03 -0.07 0.29 -0.75 4.49 3.99 1aa1H1 SER 281 HB2 0.00 0.02 0.00 -0.04 3.95 3.94 1aa1H1 SER 281 HB3 -0.06 0.07 0.22 -0.04 3.93 4.12 1aa1H1 HIS 282 H -0.01 0.53 -0.17 -0.55 8.41 8.22 1aa1H1 HIS 282 HA -0.00 0.09 0.51 -0.75 4.63 4.48 1aa1H1 HIS 282 HB2 0.04 0.06 0.21 -0.04 3.26 3.53 1aa1H1 HIS 282 HB3 0.02 -0.08 0.06 -0.04 3.20 3.15 1aa1H1 HIS 282 HD2 0.01 -0.09 0.01 -0.04 6.97 6.85 1aa1H1 HIS 282 HE1 0.03 -0.03 0.13 -0.04 7.75 7.83 1aa1H1 TYR 283 H 0.21 0.49 -0.07 -0.55 8.29 8.37 1aa1H1 TYR 283 HA 0.04 -0.00 0.37 -0.75 4.56 4.22 1aa1H1 TYR 283 HB2 0.02 -0.04 0.08 -0.04 3.06 3.08 1aa1H1 TYR 283 HB3 0.01 0.11 0.12 -0.04 2.98 3.18 1aa1H1 TYR 283 HD2 0.02 0.02 -0.16 -0.04 7.15 6.99 1aa1H1 TYR 283 HE2 0.04 0.02 -0.13 -0.04 6.85 6.74 1aa1H1 CYS 284 H 0.16 0.59 -0.18 -0.55 8.50 8.52 1aa1H1 CYS 284 HA 0.08 -0.05 0.39 -0.75 4.58 4.24 1aa1H1 CYS 284 HB2 0.07 0.11 0.08 -0.04 2.97 3.18 1aa1H1 CYS 284 HB3 0.11 0.31 -0.05 -0.04 2.97 3.30 1aa1H1 ARG 285 H 0.00 0.43 -0.22 -0.55 8.46 8.12 1aa1H1 ARG 285 HA -0.22 0.09 0.48 -0.75 4.34 3.94 1aa1H1 ARG 285 HB2 -0.10 0.03 0.18 -0.04 1.90 1.97 1aa1H1 ARG 285 HB3 -0.04 0.09 0.26 -0.04 1.80 2.07 1aa1H1 ARG 285 HG2 -0.09 -0.04 0.03 -0.04 1.67 1.53 1aa1H1 ARG 285 HG3 -0.08 -0.06 -0.19 -0.04 1.67 1.29 1aa1H1 ARG 285 HD2 -0.09 -0.11 0.04 -0.04 3.22 3.02 1aa1H1 ARG 285 HD3 -0.18 -0.02 0.16 -0.04 3.22 3.14 1aa1H1 ASP 286 H -0.07 0.50 -0.05 -0.55 8.40 8.22 1aa1H1 ASP 286 HA -0.07 0.03 0.36 -0.75 4.63 4.19 1aa1H1 ASP 286 HB2 -0.16 0.05 0.13 -0.04 2.71 2.70 1aa1H1 ASP 286 HB3 -0.11 -0.09 0.08 -0.04 2.70 2.54 1aa1H1 ASN 287 H -0.16 0.28 -0.52 -0.55 8.53 7.59 1aa1H1 ASN 287 HA -0.11 0.17 0.93 -0.75 4.76 5.00 1aa1H1 ASN 287 HB2 -0.46 0.07 0.02 -0.04 2.88 2.48 1aa1H1 ASN 287 HB3 -0.15 -0.05 0.12 -0.04 2.79 2.67 1aa1H1 ASN 287 HD21 -0.63 -0.11 -0.10 -0.04 7.03 6.15 1aa1H1 ASN 287 HD22 -1.35 0.34 -0.02 -0.04 7.74 6.66 1aa1H1 GLY 288 H 0.04 0.37 -0.09 -0.55 8.43 8.21 1aa1H1 GLY 288 HA2 0.25 0.02 0.29 -0.51 4.01 4.06 1aa1H1 GLY 288 HA3 0.04 0.01 0.44 -0.51 4.01 3.99 1aa1H1 LEU 289 H 0.12 0.28 -0.10 -0.55 8.37 8.12 1aa1H1 LEU 289 HA 0.00 0.25 0.73 -0.75 4.35 4.59 1aa1H1 LEU 289 HB2 0.11 -0.11 0.03 -0.04 1.64 1.63 1aa1H1 LEU 289 HB3 0.07 -0.02 -0.10 -0.04 1.64 1.55 1aa1H1 LEU 289 HG 0.07 0.13 -0.22 -0.04 1.64 1.57 1aa1H1 LEU 289 HD13 0.23 -0.04 -0.12 -0.04 0.93 0.96 1aa1H1 LEU 289 HD23 0.05 0.00 -0.25 -0.04 0.89 0.65 1aa1H1 LEU 290 H -0.06 0.72 0.36 -0.55 8.37 8.84 1aa1H1 LEU 290 HA 0.07 0.04 0.60 -0.75 4.35 4.31 1aa1H1 LEU 290 HB2 -0.11 0.05 0.09 -0.04 1.64 1.63 1aa1H1 LEU 290 HB3 -0.19 -0.14 -0.02 -0.04 1.64 1.25 1aa1H1 LEU 290 HG -0.20 0.17 0.00 -0.04 1.64 1.57 1aa1H1 LEU 290 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 1aa1H1 LEU 290 HD23 -0.12 -0.02 -0.06 -0.04 0.89 0.65 1aa1H1 LEU 291 H -0.07 0.09 0.14 -0.55 8.37 7.98 1aa1H1 LEU 291 HA -0.07 0.31 0.99 -0.75 4.35 4.83 1aa1H1 LEU 291 HB2 0.01 0.15 -0.21 -0.04 1.64 1.55 1aa1H1 LEU 291 HB3 -0.03 -0.14 0.13 -0.04 1.64 1.55 1aa1H1 LEU 291 HG -0.04 -0.08 -0.27 -0.04 1.64 1.21 1aa1H1 LEU 291 HD13 0.02 0.01 -0.21 -0.04 0.93 0.71 1aa1H1 LEU 291 HD23 -0.00 0.03 -0.19 -0.04 0.89 0.69 1aa1H1 HIS 292 H -0.12 0.76 0.33 -0.55 8.41 8.84 1aa1H1 HIS 292 HA -0.35 0.04 0.78 -0.75 4.63 4.35 1aa1H1 HIS 292 HB2 -0.98 0.04 -0.09 -0.04 3.26 2.18 1aa1H1 HIS 292 HB3 -0.47 0.04 0.03 -0.04 3.20 2.75 1aa1H1 HIS 292 HD2 -0.02 -0.09 -0.38 -0.04 6.97 6.43 1aa1H1 HIS 292 HE1 -0.12 -0.03 -0.24 -0.04 7.75 7.32 1aa1H1 ILE 293 H -0.43 0.45 0.09 -0.55 8.25 7.81 1aa1H1 ILE 293 HA -0.08 0.22 1.12 -0.75 4.18 4.68 1aa1H1 ILE 293 HB -0.26 0.13 0.29 -0.04 1.89 2.01 1aa1H1 ILE 293 HG12 -0.16 -0.04 -0.11 -0.04 1.49 1.13 1aa1H1 ILE 293 HG13 -0.22 0.09 -0.01 -0.04 1.21 1.03 1aa1H1 ILE 293 HG23 -0.38 -0.05 -0.09 -0.04 0.93 0.37 1aa1H1 ILE 293 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.76 1aa1H1 HIS 294 H 0.07 0.56 0.41 -0.55 8.41 8.90 1aa1H1 HIS 294 HA -0.20 0.11 0.85 -0.75 4.63 4.63 1aa1H1 HIS 294 HB2 0.00 0.14 -0.03 -0.04 3.26 3.34 1aa1H1 HIS 294 HB3 -0.05 -0.07 0.12 -0.04 3.20 3.16 1aa1H1 HIS 294 HD2 -0.20 0.14 -0.05 -0.04 6.97 6.81 1aa1H1 HIS 294 HE1 -0.09 -0.00 -0.03 -0.04 7.75 7.59 1aa1H1 ARG 295 H -0.47 0.17 0.14 -0.55 8.46 7.75 1aa1H1 ARG 295 HA 0.20 0.21 0.75 -0.75 4.34 4.74 1aa1H1 ARG 295 HB2 -0.00 -0.02 0.16 -0.04 1.90 2.00 1aa1H1 ARG 295 HB3 0.13 0.15 0.02 -0.04 1.80 2.06 1aa1H1 ARG 295 HG2 -0.32 -0.05 0.09 -0.04 1.67 1.34 1aa1H1 ARG 295 HG3 -0.36 -0.11 -0.03 -0.04 1.67 1.12 1aa1H1 ARG 295 HD2 -1.30 -0.05 -0.02 -0.04 3.22 1.81 1aa1H1 ARG 295 HD3 -0.63 0.44 -0.01 -0.04 3.22 2.97 1aa1H1 ALA 296 H 0.35 0.11 -0.40 -0.55 8.40 7.92 1aa1H1 ALA 296 HA 0.16 -0.01 0.31 -0.75 4.34 4.05 1aa1H1 ALA 296 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 1aa1H1 MET 297 H 0.02 0.10 0.17 -0.55 8.47 8.20 1aa1H1 MET 297 HA -0.05 0.01 0.32 -0.75 4.52 4.05 1aa1H1 MET 297 HB2 -0.05 -0.05 -0.20 -0.04 2.15 1.82 1aa1H1 MET 297 HB3 -0.07 0.26 0.27 -0.04 2.03 2.45 1aa1H1 MET 297 HG2 -0.06 -0.03 0.07 -0.04 2.63 2.56 1aa1H1 MET 297 HG3 -0.05 -0.01 0.07 -0.04 2.56 2.52 1aa1H1 MET 297 HE3 -0.05 -0.00 -0.03 -0.04 2.10 1.98 1aa1H1 HIS 298 H 0.15 0.51 -0.15 -0.55 8.41 8.37 1aa1H1 HIS 298 HA -0.04 0.11 0.29 -0.75 4.63 4.23 1aa1H1 HIS 298 HB2 0.05 0.02 0.07 -0.04 3.26 3.36 1aa1H1 HIS 298 HB3 0.00 0.17 0.14 -0.04 3.20 3.46 1aa1H1 HIS 298 HD2 -0.09 0.06 -0.01 -0.04 6.97 6.89 1aa1H1 HIS 298 HE1 -0.18 0.05 -0.07 -0.04 7.75 7.52 1aa1H1 ALA 299 H -0.76 0.07 -0.16 -0.55 8.40 7.01 1aa1H1 ALA 299 HA -0.26 0.07 0.28 -0.75 4.34 3.67 1aa1H1 ALA 299 HB3 -0.34 0.02 0.03 -0.04 1.41 1.07 1aa1H1 VAL 300 H -0.13 0.33 -0.47 -0.55 8.24 7.42 1aa1H1 VAL 300 HA -0.06 0.05 0.47 -0.75 4.13 3.84 1aa1H1 VAL 300 HB -0.06 0.17 0.12 -0.04 2.12 2.31 1aa1H1 VAL 300 HG13 -0.04 0.00 -0.01 -0.04 0.97 0.89 1aa1H1 VAL 300 HG23 -0.06 -0.06 0.05 -0.04 0.95 0.84 1aa1H1 ILE 301 H -0.06 0.34 -0.14 -0.55 8.25 7.85 1aa1H1 ILE 301 HA -0.02 0.20 0.80 -0.75 4.18 4.40 1aa1H1 ILE 301 HB -0.03 0.06 0.17 -0.04 1.89 2.04 1aa1H1 ILE 301 HG12 -0.08 0.04 -0.05 -0.04 1.49 1.37 1aa1H1 ILE 301 HG13 -0.06 -0.07 -0.16 -0.04 1.21 0.88 1aa1H1 ILE 301 HG23 -0.08 0.02 -0.12 -0.04 0.93 0.71 1aa1H1 ILE 301 HD13 -0.09 -0.01 -0.05 -0.04 0.88 0.69 1aa1H1 ASP 302 H -0.02 0.52 0.24 -0.55 8.40 8.60 1aa1H1 ASP 302 HA 0.01 0.34 1.00 -0.75 4.63 5.22 1aa1H1 ASP 302 HB2 -0.04 -0.22 0.26 -0.04 2.71 2.66 1aa1H1 ASP 302 HB3 0.06 0.05 0.02 -0.04 2.70 2.79 1aa1H1 ARG 303 H -0.02 0.21 -0.24 -0.55 8.46 7.85 1aa1H1 ARG 303 HA -0.00 0.13 0.70 -0.75 4.34 4.42 1aa1H1 ARG 303 HB2 -0.06 -0.10 0.12 -0.04 1.90 1.81 1aa1H1 ARG 303 HB3 -0.02 0.09 0.12 -0.04 1.80 1.94 1aa1H1 ARG 303 HG2 0.00 -0.00 -0.23 -0.04 1.67 1.40 1aa1H1 ARG 303 HG3 -0.00 -0.02 0.04 -0.04 1.67 1.64 1aa1H1 ARG 303 HD2 -0.05 -0.07 -0.00 -0.04 3.22 3.06 1aa1H1 ARG 303 HD3 -0.02 0.03 -0.02 -0.04 3.22 3.16 1aa1H1 GLN 304 H 0.03 0.17 0.00 -0.55 8.47 8.13 1aa1H1 GLN 304 HA 0.04 0.04 0.55 -0.75 4.36 4.23 1aa1H1 GLN 304 HB2 0.08 0.17 0.13 -0.04 2.15 2.49 1aa1H1 GLN 304 HB3 0.06 -0.10 0.05 -0.04 2.02 1.99 1aa1H1 GLN 304 HG2 0.03 0.02 0.07 -0.04 2.40 2.48 1aa1H1 GLN 304 HG3 0.03 0.04 0.04 -0.04 2.39 2.46 1aa1H1 GLN 304 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.89 1aa1H1 GLN 304 HE22 0.00 0.03 -0.01 -0.04 7.69 7.67 1aa1H1 LYS 305 H 0.06 0.11 0.16 -0.55 8.42 8.19 1aa1H1 LYS 305 HA 0.10 0.13 0.25 -0.75 4.32 4.05 1aa1H1 LYS 305 HB2 0.07 0.03 0.09 -0.04 1.87 2.02 1aa1H1 LYS 305 HB3 0.06 -0.05 0.08 -0.04 1.79 1.84 1aa1H1 LYS 305 HG2 0.07 0.03 -0.03 -0.04 1.46 1.49 1aa1H1 LYS 305 HG3 0.07 -0.01 -0.02 -0.04 1.46 1.46 1aa1H1 LYS 305 HD2 0.04 0.00 -0.12 -0.04 1.69 1.57 1aa1H1 LYS 305 HD3 0.04 -0.01 -0.07 -0.04 1.68 1.60 1aa1H1 LYS 305 HE2 0.04 -0.07 -0.22 -0.04 2.99 2.71 1aa1H1 LYS 305 HE3 0.05 0.04 -0.56 -0.04 2.99 2.48 1aa1H1 ASN 306 H 0.08 -0.03 -0.30 -0.55 8.53 7.73 1aa1H1 ASN 306 HA 0.07 0.17 0.47 -0.75 4.76 4.72 1aa1H1 ASN 306 HB2 0.07 0.04 -0.06 -0.04 2.88 2.89 1aa1H1 ASN 306 HB3 0.05 -0.05 -0.04 -0.04 2.79 2.72 1aa1H1 ASN 306 HD21 0.05 0.00 -0.08 -0.04 7.03 6.96 1aa1H1 ASN 306 HD22 0.07 0.04 -0.14 -0.04 7.74 7.67 1aa1H1 HIS 307 H 0.16 0.19 -0.23 -0.55 8.41 7.99 1aa1H1 HIS 307 HA 0.14 0.35 0.60 -0.75 4.63 4.97 1aa1H1 HIS 307 HB2 0.07 -0.03 -0.21 -0.04 3.26 3.05 1aa1H1 HIS 307 HB3 0.07 -0.07 0.04 -0.04 3.20 3.20 1aa1H1 HIS 307 HD2 0.10 -0.04 -0.13 -0.04 6.97 6.86 1aa1H1 HIS 307 HE1 0.18 0.25 0.09 -0.04 7.75 8.23 1aa1H1 GLY 308 H -0.01 0.56 0.46 -0.55 8.43 8.89 1aa1H1 GLY 308 HA2 -0.02 -0.04 0.38 -0.51 4.01 3.82 1aa1H1 GLY 308 HA3 0.06 0.43 1.10 -0.51 4.01 5.09 1aa1H1 MET 309 H -0.01 0.56 0.17 -0.55 8.47 8.64 1aa1H1 MET 309 HA 0.03 0.14 0.94 -0.75 4.52 4.88 1aa1H1 MET 309 HB2 -0.11 -0.07 -0.02 -0.04 2.15 1.91 1aa1H1 MET 309 HB3 -0.10 0.01 -0.02 -0.04 2.03 1.87 1aa1H1 MET 309 HG2 -0.14 0.01 -0.02 -0.04 2.63 2.43 1aa1H1 MET 309 HG3 -0.27 -0.03 -0.41 -0.04 2.56 1.81 1aa1H1 MET 309 HE3 -0.82 -0.01 -0.10 -0.04 2.10 1.13 1aa1H1 HIS 310 H 0.11 0.66 0.27 -0.55 8.41 8.92 1aa1H1 HIS 310 HA 0.07 0.17 0.53 -0.75 4.63 4.65 1aa1H1 HIS 310 HB2 0.03 0.09 0.17 -0.04 3.26 3.51 1aa1H1 HIS 310 HB3 0.02 0.06 0.21 -0.04 3.20 3.44 1aa1H1 HIS 310 HD2 0.10 0.08 0.01 -0.04 6.97 7.12 1aa1H1 HIS 310 HE1 0.38 0.06 0.00 -0.04 7.75 8.15 1aa1H1 PHE 311 H -0.53 0.25 0.20 -0.55 8.34 7.71 1aa1H1 PHE 311 HA -0.12 0.04 0.34 -0.75 4.62 4.13 1aa1H1 PHE 311 HB2 -0.23 0.02 0.11 -0.04 3.15 3.01 1aa1H1 PHE 311 HB3 -0.48 0.05 0.07 -0.04 3.06 2.67 1aa1H1 PHE 311 HD2 -0.92 0.01 -0.06 -0.04 7.28 6.26 1aa1H1 PHE 311 HE2 -0.26 0.02 -0.07 -0.04 7.38 7.03 1aa1H1 PHE 311 HZ -0.14 0.11 -0.06 -0.04 7.32 7.19 1aa1H1 ARG 312 H 0.53 0.15 -0.27 -0.55 8.46 8.31 1aa1H1 ARG 312 HA -0.25 0.08 0.38 -0.75 4.34 3.79 1aa1H1 ARG 312 HB2 0.18 0.04 0.09 -0.04 1.90 2.17 1aa1H1 ARG 312 HB3 0.33 0.01 0.10 -0.04 1.80 2.20 1aa1H1 ARG 312 HG2 0.18 -0.03 0.08 -0.04 1.67 1.86 1aa1H1 ARG 312 HG3 0.10 -0.07 -0.14 -0.04 1.67 1.52 1aa1H1 ARG 312 HD2 0.06 0.09 0.14 -0.04 3.22 3.47 1aa1H1 ARG 312 HD3 0.14 -0.07 0.03 -0.04 3.22 3.27 1aa1H1 VAL 313 H 0.03 0.42 -0.34 -0.55 8.24 7.80 1aa1H1 VAL 313 HA 0.05 0.06 0.43 -0.75 4.13 3.92 1aa1H1 VAL 313 HB 0.00 0.19 0.01 -0.04 2.12 2.28 1aa1H1 VAL 313 HG13 0.09 -0.01 -0.19 -0.04 0.97 0.82 1aa1H1 VAL 313 HG23 0.02 0.01 -0.31 -0.04 0.95 0.63 1aa1H1 LEU 314 H -0.12 0.28 -0.19 -0.55 8.37 7.80 1aa1H1 LEU 314 HA 0.26 0.01 0.31 -0.75 4.35 4.17 1aa1H1 LEU 314 HB2 -0.23 0.13 0.07 -0.04 1.64 1.57 1aa1H1 LEU 314 HB3 0.18 -0.07 -0.01 -0.04 1.64 1.70 1aa1H1 LEU 314 HG -0.00 0.11 -0.11 -0.04 1.64 1.59 1aa1H1 LEU 314 HD13 0.14 -0.02 -0.05 -0.04 0.93 0.96 1aa1H1 LEU 314 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 1aa1H1 ALA 315 H -0.52 0.44 -0.33 -0.55 8.40 7.44 1aa1H1 ALA 315 HA -0.28 0.01 0.46 -0.75 4.34 3.77 1aa1H1 ALA 315 HB3 -0.52 0.04 0.01 -0.04 1.41 0.90 1aa1H1 LYS 316 H -0.03 0.45 -0.14 -0.55 8.42 8.15 1aa1H1 LYS 316 HA 0.19 0.15 0.37 -0.75 4.32 4.28 1aa1H1 LYS 316 HB2 0.08 0.04 0.17 -0.04 1.87 2.12 1aa1H1 LYS 316 HB3 0.16 -0.03 -0.03 -0.04 1.79 1.84 1aa1H1 LYS 316 HG2 0.42 0.07 0.02 -0.04 1.46 1.93 1aa1H1 LYS 316 HG3 0.14 0.18 0.11 -0.04 1.46 1.85 1aa1H1 LYS 316 HD2 0.07 -0.11 0.06 -0.04 1.69 1.66 1aa1H1 LYS 316 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 1aa1H1 LYS 316 HE2 0.19 0.04 0.01 -0.04 2.99 3.20 1aa1H1 LYS 316 HE3 0.16 -0.05 0.01 -0.04 2.99 3.07 1aa1H1 ALA 317 H 0.04 0.47 -0.23 -0.55 8.40 8.13 1aa1H1 ALA 317 HA -0.25 0.02 0.36 -0.75 4.34 3.72 1aa1H1 ALA 317 HB3 -0.16 0.01 0.02 -0.04 1.41 1.24 1aa1H1 LEU 318 H 0.07 0.40 -0.36 -0.55 8.37 7.94 1aa1H1 LEU 318 HA 0.09 -0.05 0.39 -0.75 4.35 4.03 1aa1H1 LEU 318 HB2 -0.29 -0.01 0.05 -0.04 1.64 1.36 1aa1H1 LEU 318 HB3 -0.18 0.18 0.04 -0.04 1.64 1.64 1aa1H1 LEU 318 HG -0.74 -0.11 -0.09 -0.04 1.64 0.66 1aa1H1 LEU 318 HD13 -0.20 0.01 -0.39 -0.04 0.93 0.31 1aa1H1 LEU 318 HD23 -0.33 -0.04 -0.09 -0.04 0.89 0.39 1aa1H1 ARG 319 H -0.10 0.47 -0.25 -0.55 8.46 8.03 1aa1H1 ARG 319 HA -0.18 0.02 0.31 -0.75 4.34 3.74 1aa1H1 ARG 319 HB2 -0.32 -0.01 0.09 -0.04 1.90 1.62 1aa1H1 ARG 319 HB3 -0.32 0.06 0.07 -0.04 1.80 1.57 1aa1H1 ARG 319 HG2 -0.59 -0.02 -0.09 -0.04 1.67 0.92 1aa1H1 ARG 319 HG3 -0.39 -0.00 0.07 -0.04 1.67 1.31 1aa1H1 ARG 319 HD2 -0.72 -0.03 0.13 -0.04 3.22 2.55 1aa1H1 ARG 319 HD3 -2.26 -0.05 0.01 -0.04 3.22 0.87 1aa1H1 LEU 320 H -0.11 0.25 -0.43 -0.55 8.37 7.53 1aa1H1 LEU 320 HA -0.11 0.14 0.51 -0.75 4.35 4.13 1aa1H1 LEU 320 HB2 -0.47 0.01 0.13 -0.04 1.64 1.28 1aa1H1 LEU 320 HB3 -1.41 -0.09 -0.06 -0.04 1.64 0.04 1aa1H1 LEU 320 HG 0.01 0.18 -0.03 -0.04 1.64 1.76 1aa1H1 LEU 320 HD13 -0.62 -0.05 -0.11 -0.04 0.93 0.11 1aa1H1 LEU 320 HD23 -0.23 0.01 -0.04 -0.04 0.89 0.59 1aa1H1 SER 321 H -0.07 0.56 0.05 -0.55 8.46 8.45 1aa1H1 SER 321 HA 0.14 -0.06 0.44 -0.75 4.49 4.26 1aa1H1 SER 321 HB2 0.16 -0.12 0.12 -0.04 3.95 4.07 1aa1H1 SER 321 HB3 0.17 0.05 0.11 -0.04 3.93 4.21 1aa1H1 GLY 322 H -0.01 0.66 -0.24 -0.55 8.43 8.29 1aa1H1 GLY 322 HA2 -0.03 0.04 -0.17 -0.51 4.01 3.34 1aa1H1 GLY 322 HA3 0.02 0.24 0.72 -0.51 4.01 4.48 1aa1H1 GLY 323 H -0.06 0.38 0.11 -0.55 8.43 8.31 1aa1H1 GLY 323 HA2 -0.07 -0.00 0.43 -0.51 4.01 3.86 1aa1H1 GLY 323 HA3 -0.12 0.03 0.29 -0.51 4.01 3.70 1aa1H1 ASP 324 H -0.10 0.59 0.40 -0.55 8.40 8.74 1aa1H1 ASP 324 HA -0.01 0.18 1.00 -0.75 4.63 5.04 1aa1H1 ASP 324 HB2 -0.16 0.02 0.13 -0.04 2.71 2.66 1aa1H1 ASP 324 HB3 0.02 0.02 0.07 -0.04 2.70 2.77 1aa1H1 HIS 325 H -0.10 0.32 0.37 -0.55 8.41 8.44 1aa1H1 HIS 325 HA -0.14 0.38 0.86 -0.75 4.63 4.98 1aa1H1 HIS 325 HB2 -0.34 -0.24 0.07 -0.04 3.26 2.71 1aa1H1 HIS 325 HB3 -0.24 0.01 -0.08 -0.04 3.20 2.84 1aa1H1 HIS 325 HD2 -0.09 0.19 -0.55 -0.04 6.97 6.47 1aa1H1 HIS 325 HE1 -0.79 0.02 -0.21 -0.04 7.75 6.72 1aa1H1 ILE 326 H -0.12 0.60 0.17 -0.55 8.25 8.35 1aa1H1 ILE 326 HA -0.19 0.16 0.69 -0.75 4.18 4.09 1aa1H1 ILE 326 HB -0.15 0.07 -0.20 -0.04 1.89 1.57 1aa1H1 ILE 326 HG12 0.07 0.18 -0.07 -0.04 1.49 1.62 1aa1H1 ILE 326 HG13 -0.14 -0.11 0.00 -0.04 1.21 0.92 1aa1H1 ILE 326 HG23 0.00 0.02 -0.22 -0.04 0.93 0.69 1aa1H1 ILE 326 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.75 1aa1H1 HIS 327 H 0.02 0.25 0.23 -0.55 8.41 8.36 1aa1H1 HIS 327 HA -0.15 0.18 0.76 -0.75 4.63 4.67 1aa1H1 HIS 327 HB2 -0.31 -0.18 0.24 -0.04 3.26 2.98 1aa1H1 HIS 327 HB3 -0.27 -0.05 0.06 -0.04 3.20 2.90 1aa1H1 HIS 327 HD2 -0.32 0.28 0.00 -0.04 6.97 6.89 1aa1H1 HIS 327 HE1 0.08 -0.05 -0.13 -0.04 7.75 7.61 1aa1H1 SER 328 H -0.10 0.59 0.33 -0.55 8.46 8.73 1aa1H1 SER 328 HA -0.10 0.15 0.86 -0.75 4.49 4.65 1aa1H1 SER 328 HB2 0.65 -0.00 0.10 -0.04 3.95 4.65 1aa1H1 SER 328 HB3 0.28 0.07 -0.17 -0.04 3.93 4.07 1aa1H1 GLY 329 H -0.08 -0.01 0.11 -0.55 8.43 7.90 1aa1H1 GLY 329 HA2 -0.03 -0.02 0.41 -0.51 4.01 3.87 1aa1H1 GLY 329 HA3 0.04 0.17 0.65 -0.51 4.01 4.35 1aa1H1 THR 330 H 0.02 0.07 0.19 -0.55 8.28 8.00 1aa1H1 THR 330 HA 0.03 0.28 1.08 -0.75 4.39 5.03 1aa1H1 THR 330 HB -0.08 0.21 -0.06 -0.04 4.32 4.36 1aa1H1 THR 330 HG23 -0.04 -0.01 -0.04 -0.04 1.22 1.09 1aa1H1 VAL 331 H 0.04 0.06 -0.06 -0.55 8.24 7.74 1aa1H1 VAL 331 HA 0.01 0.04 -0.62 -0.75 4.13 2.79 1aa1H1 VAL 331 HB 0.05 0.26 -0.13 -0.04 2.12 2.25 1aa1H1 VAL 331 HG13 -0.06 -0.01 -0.23 -0.04 0.97 0.62 1aa1H1 VAL 331 HG23 -0.13 0.01 -0.18 -0.04 0.95 0.60 1aa1H1 VAL 332 H 0.02 0.73 -0.18 -0.55 8.24 8.26 1aa1H1 VAL 332 HA 0.03 0.17 0.54 -0.75 4.13 4.11 1aa1H1 VAL 332 HB -0.02 -0.01 0.03 -0.04 2.12 2.08 1aa1H1 VAL 332 HG13 0.18 0.00 0.03 -0.04 0.97 1.14 1aa1H1 VAL 332 HG23 0.07 0.05 -0.05 -0.04 0.95 0.98 1aa1H1 GLU 338 HA 0.02 -0.04 0.28 -0.75 4.29 3.80 1aa1H1 GLU 338 HB2 0.05 0.07 0.08 -0.04 2.09 2.25 1aa1H1 GLU 338 HB3 0.04 -0.10 0.04 -0.04 1.99 1.93 1aa1H1 GLU 338 HG2 0.01 0.02 0.09 -0.04 2.34 2.42 1aa1H1 GLU 338 HG3 0.02 0.08 0.03 -0.04 2.34 2.43 1aa1H1 ARG 339 H -0.02 0.15 0.14 -0.55 8.46 8.18 1aa1H1 ARG 339 HA -0.08 0.08 0.40 -0.75 4.34 3.98 1aa1H1 ARG 339 HB2 -0.04 0.05 0.15 -0.04 1.90 2.02 1aa1H1 ARG 339 HB3 -0.04 -0.07 0.17 -0.04 1.80 1.82 1aa1H1 ARG 339 HG2 -0.10 0.01 -0.24 -0.04 1.67 1.30 1aa1H1 ARG 339 HG3 -0.11 0.03 -0.01 -0.04 1.67 1.54 1aa1H1 ARG 339 HD2 -0.04 0.00 0.00 -0.04 3.22 3.14 1aa1H1 ARG 339 HD3 -0.05 -0.03 -0.02 -0.04 3.22 3.09 1aa1H1 ASP 340 H -0.04 0.10 -0.05 -0.55 8.40 7.87 1aa1H1 ASP 340 HA -0.07 0.07 0.37 -0.75 4.63 4.25 1aa1H1 ASP 340 HB2 -0.02 -0.00 0.11 -0.04 2.71 2.76 1aa1H1 ASP 340 HB3 -0.03 0.11 0.06 -0.04 2.70 2.80 1aa1H1 ILE 341 H -0.00 0.12 -0.29 -0.55 8.25 7.53 1aa1H1 ILE 341 HA 0.03 0.16 0.32 -0.75 4.18 3.94 1aa1H1 ILE 341 HB 0.12 0.19 0.10 -0.04 1.89 2.26 1aa1H1 ILE 341 HG12 0.05 -0.10 -0.01 -0.04 1.49 1.39 1aa1H1 ILE 341 HG13 0.12 0.03 -0.00 -0.04 1.21 1.31 1aa1H1 ILE 341 HG23 0.34 -0.01 -0.09 -0.04 0.93 1.13 1aa1H1 ILE 341 HD13 0.03 -0.00 -0.20 -0.04 0.88 0.66 1aa1H1 THR 342 H -0.10 0.46 -0.11 -0.55 8.28 7.98 1aa1H1 THR 342 HA -1.23 -0.00 0.42 -0.75 4.39 2.82 1aa1H1 THR 342 HB -0.24 0.09 0.13 -0.04 4.32 4.26 1aa1H1 THR 342 HG23 -0.26 -0.00 -0.13 -0.04 1.22 0.78 1aa1H1 LEU 343 H -0.23 0.62 0.01 -0.55 8.37 8.22 1aa1H1 LEU 343 HA -0.25 0.05 0.37 -0.75 4.35 3.77 1aa1H1 LEU 343 HB2 -0.13 0.04 0.12 -0.04 1.64 1.63 1aa1H1 LEU 343 HB3 -0.12 -0.01 0.05 -0.04 1.64 1.51 1aa1H1 LEU 343 HG -0.24 0.02 0.02 -0.04 1.64 1.40 1aa1H1 LEU 343 HD13 -0.12 -0.04 -0.07 -0.04 0.93 0.66 1aa1H1 LEU 343 HD23 -0.28 -0.00 0.01 -0.04 0.89 0.58 1aa1H1 GLY 344 H -0.13 0.42 -0.44 -0.55 8.43 7.73 1aa1H1 GLY 344 HA2 -0.01 -0.04 0.41 -0.51 4.01 3.85 1aa1H1 GLY 344 HA3 0.00 0.24 0.39 -0.51 4.01 4.13 1aa1H1 PHE 345 H -0.14 0.49 0.03 -0.55 8.34 8.17 1aa1H1 PHE 345 HA 0.09 0.06 0.59 -0.75 4.62 4.60 1aa1H1 PHE 345 HB2 0.10 -0.05 0.10 -0.04 3.15 3.26 1aa1H1 PHE 345 HB3 0.16 -0.03 0.10 -0.04 3.06 3.24 1aa1H1 PHE 345 HD2 0.26 0.01 -0.22 -0.04 7.28 7.28 1aa1H1 PHE 345 HE2 0.24 -0.04 -0.05 -0.04 7.38 7.49 1aa1H1 PHE 345 HZ 0.08 0.09 0.01 -0.04 7.32 7.47 1aa1H1 VAL 346 H -0.19 0.48 -0.29 -0.55 8.24 7.70 1aa1H1 VAL 346 HA 0.17 0.03 0.46 -0.75 4.13 4.04 1aa1H1 VAL 346 HB -0.11 0.08 0.18 -0.04 2.12 2.23 1aa1H1 VAL 346 HG13 0.07 0.01 -0.05 -0.04 0.97 0.96 1aa1H1 VAL 346 HG23 0.01 0.01 -0.04 -0.04 0.95 0.88 1aa1H1 ASP 347 H 0.01 0.53 -0.11 -0.55 8.40 8.29 1aa1H1 ASP 347 HA 0.04 -0.00 0.42 -0.75 4.63 4.33 1aa1H1 ASP 347 HB2 0.04 0.23 0.22 -0.04 2.71 3.15 1aa1H1 ASP 347 HB3 0.06 -0.08 0.01 -0.04 2.70 2.64 1aa1H1 LEU 348 H 0.13 0.29 -0.28 -0.55 8.37 7.96 1aa1H1 LEU 348 HA 0.25 0.02 0.36 -0.75 4.35 4.23 1aa1H1 LEU 348 HB2 0.21 0.10 0.10 -0.04 1.64 2.02 1aa1H1 LEU 348 HB3 0.29 -0.03 0.00 -0.04 1.64 1.86 1aa1H1 LEU 348 HG 0.16 0.19 0.05 -0.04 1.64 2.00 1aa1H1 LEU 348 HD13 0.20 -0.05 -0.03 -0.04 0.93 1.01 1aa1H1 LEU 348 HD23 0.19 -0.02 -0.03 -0.04 0.89 0.99 1aa1H1 LEU 349 H 0.07 0.30 -0.43 -0.55 8.37 7.77 1aa1H1 LEU 349 HA -0.21 0.09 0.65 -0.75 4.35 4.13 1aa1H1 LEU 349 HB2 0.07 0.13 0.18 -0.04 1.64 1.98 1aa1H1 LEU 349 HB3 -0.04 0.00 -0.04 -0.04 1.64 1.52 1aa1H1 LEU 349 HG 0.08 0.03 -0.06 -0.04 1.64 1.65 1aa1H1 LEU 349 HD13 0.19 -0.04 -0.12 -0.04 0.93 0.92 1aa1H1 LEU 349 HD23 -0.11 -0.02 -0.08 -0.04 0.89 0.64 1aa1H1 ARG 350 H -0.02 0.33 0.01 -0.55 8.46 8.22 1aa1H1 ARG 350 HA -0.09 0.00 1.00 -0.75 4.34 4.50 1aa1H1 ARG 350 HB2 0.01 -0.01 0.12 -0.04 1.90 1.97 1aa1H1 ARG 350 HB3 -0.00 -0.12 0.03 -0.04 1.80 1.67 1aa1H1 ARG 350 HG2 -0.01 0.22 0.02 -0.04 1.67 1.85 1aa1H1 ARG 350 HG3 0.02 0.13 0.11 -0.04 1.67 1.90 1aa1H1 ARG 350 HD2 0.02 -0.13 0.05 -0.04 3.22 3.11 1aa1H1 ARG 350 HD3 0.04 0.14 0.13 -0.04 3.22 3.50 1aa1H1 ASP 351 H 0.00 0.57 0.13 -0.55 8.40 8.56 1aa1H1 ASP 351 HA 0.04 0.07 0.65 -0.75 4.63 4.64 1aa1H1 ASP 351 HB2 0.11 0.14 -0.01 -0.04 2.71 2.91 1aa1H1 ASP 351 HB3 0.12 -0.20 0.15 -0.04 2.70 2.73 1aa1H1 ASP 352 H 0.13 0.07 0.18 -0.55 8.40 8.24 1aa1H1 ASP 352 HA 0.25 0.30 0.68 -0.75 4.63 5.11 1aa1H1 ASP 352 HB2 0.11 0.09 0.08 -0.04 2.71 2.94 1aa1H1 ASP 352 HB3 0.15 -0.02 0.09 -0.04 2.70 2.88 1aa1H1 TYR 353 H 0.26 0.15 0.00 -0.55 8.29 8.15 1aa1H1 TYR 353 HA 0.14 0.34 0.85 -0.75 4.56 5.14 1aa1H1 TYR 353 HB2 0.08 0.01 -0.13 -0.04 3.06 2.97 1aa1H1 TYR 353 HB3 0.07 -0.05 0.03 -0.04 2.98 2.99 1aa1H1 TYR 353 HD2 0.03 -0.02 -0.12 -0.04 7.15 7.01 1aa1H1 TYR 353 HE2 0.01 -0.02 -0.12 -0.04 6.85 6.69 1aa1H1 THR 354 H -0.31 0.68 0.23 -0.55 8.28 8.33 1aa1H1 THR 354 HA -0.05 0.10 0.88 -0.75 4.39 4.56 1aa1H1 THR 354 HB 0.04 -0.01 0.07 -0.04 4.32 4.38 1aa1H1 THR 354 HG23 0.02 0.04 -0.10 -0.04 1.22 1.14 1aa1H1 GLU 355 H -0.10 0.15 0.08 -0.55 8.60 8.18 1aa1H1 GLU 355 HA -0.21 -0.02 0.54 -0.75 4.29 3.84 1aa1H1 GLU 355 HB2 0.05 -0.01 0.08 -0.04 2.09 2.17 1aa1H1 GLU 355 HB3 0.00 0.07 -0.02 -0.04 1.99 2.01 1aa1H1 GLU 355 HG2 0.04 0.05 -0.01 -0.04 2.34 2.38 1aa1H1 GLU 355 HG3 0.01 -0.14 0.10 -0.04 2.34 2.28 1aa1H1 LYS 356 H -0.03 0.02 0.04 -0.55 8.42 7.89 1aa1H1 LYS 356 HA -0.02 0.12 -0.02 -0.75 4.32 3.65 1aa1H1 LYS 356 HB2 0.01 -0.08 -0.13 -0.04 1.87 1.63 1aa1H1 LYS 356 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.70 1aa1H1 LYS 356 HG2 -0.06 -0.10 -0.28 -0.04 1.46 0.98 1aa1H1 LYS 356 HG3 -0.06 0.11 -0.29 -0.04 1.46 1.18 1aa1H1 LYS 356 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.55 1aa1H1 LYS 356 HD3 -0.03 -0.05 -0.07 -0.04 1.68 1.48 1aa1H1 LYS 356 HE2 -0.08 0.22 -0.02 -0.04 2.99 3.07 1aa1H1 LYS 356 HE3 -0.08 -0.01 -0.03 -0.04 2.99 2.83 1aa1H1 ASP 357 H -0.06 0.66 0.06 -0.55 8.40 8.51 1aa1H1 ASP 357 HA -0.05 0.03 0.53 -0.75 4.63 4.39 1aa1H1 ASP 357 HB2 -0.02 0.23 -0.24 -0.04 2.71 2.63 1aa1H1 ASP 357 HB3 -0.03 0.01 0.07 -0.04 2.70 2.70 1aa1H1 ARG 358 H -0.11 0.21 0.04 -0.55 8.46 8.05 1aa1H1 ARG 358 HA -0.29 0.08 0.27 -0.75 4.34 3.64 1aa1H1 ARG 358 HB2 -0.12 0.00 0.07 -0.04 1.90 1.81 1aa1H1 ARG 358 HB3 -0.19 0.04 0.01 -0.04 1.80 1.62 1aa1H1 ARG 358 HG2 -0.17 -0.01 -0.01 -0.04 1.67 1.44 1aa1H1 ARG 358 HG3 -0.14 0.04 -0.02 -0.04 1.67 1.51 1aa1H1 ARG 358 HD2 -0.67 -0.04 -0.24 -0.04 3.22 2.23 1aa1H1 ARG 358 HD3 -0.40 0.07 -0.08 -0.04 3.22 2.77 1aa1H1 SER 359 H -0.07 0.10 -0.27 -0.55 8.46 7.68 1aa1H1 SER 359 HA -0.05 0.10 0.34 -0.75 4.49 4.12 1aa1H1 SER 359 HB2 -0.03 0.02 0.08 -0.04 3.95 3.98 1aa1H1 SER 359 HB3 -0.04 -0.01 0.05 -0.04 3.93 3.89 1aa1H1 ARG 360 H -0.06 0.36 -0.55 -0.55 8.46 7.66 1aa1H1 ARG 360 HA -0.02 0.12 0.66 -0.75 4.34 4.35 1aa1H1 ARG 360 HB2 -0.02 0.03 0.03 -0.04 1.90 1.90 1aa1H1 ARG 360 HB3 -0.02 0.07 0.17 -0.04 1.80 1.98 1aa1H1 ARG 360 HG2 -0.03 0.01 -0.15 -0.04 1.67 1.45 1aa1H1 ARG 360 HG3 -0.03 -0.12 -0.29 -0.04 1.67 1.18 1aa1H1 ARG 360 HD2 -0.04 0.06 -0.04 -0.04 3.22 3.16 1aa1H1 ARG 360 HD3 -0.03 -0.03 -0.06 -0.04 3.22 3.05 1aa1H1 GLY 361 H -0.09 0.42 -0.19 -0.55 8.43 8.02 1aa1H1 GLY 361 HA2 -0.07 0.02 0.25 -0.51 4.01 3.70 1aa1H1 GLY 361 HA3 0.02 0.07 0.37 -0.51 4.01 3.95 1aa1H1 ILE 362 H -0.05 0.37 -0.38 -0.55 8.25 7.64 1aa1H1 ILE 362 HA 0.11 0.13 0.62 -0.75 4.18 4.29 1aa1H1 ILE 362 HB -0.01 -0.16 0.13 -0.04 1.89 1.80 1aa1H1 ILE 362 HG12 0.08 0.05 -0.13 -0.04 1.49 1.45 1aa1H1 ILE 362 HG13 0.03 0.05 -0.24 -0.04 1.21 1.01 1aa1H1 ILE 362 HG23 0.04 0.02 -0.18 -0.04 0.93 0.78 1aa1H1 ILE 362 HD13 0.02 0.00 -0.01 -0.04 0.88 0.86 1aa1H1 TYR 363 H 0.29 0.28 0.01 -0.55 8.29 8.32 1aa1H1 TYR 363 HA -0.16 0.07 0.50 -0.75 4.56 4.22 1aa1H1 TYR 363 HB2 -0.42 -0.01 -0.09 -0.04 3.06 2.50 1aa1H1 TYR 363 HB3 -0.62 0.00 -0.08 -0.04 2.98 2.24 1aa1H1 TYR 363 HD2 -0.11 0.13 -0.13 -0.04 7.15 7.00 1aa1H1 TYR 363 HE2 -0.08 0.03 -0.07 -0.04 6.85 6.69 1aa1H1 PHE 364 H 0.14 0.20 -0.19 -0.55 8.34 7.94 1aa1H1 PHE 364 HA 0.07 0.16 0.73 -0.75 4.62 4.83 1aa1H1 PHE 364 HB2 0.03 0.03 -0.23 -0.04 3.15 2.94 1aa1H1 PHE 364 HB3 0.03 0.10 -0.04 -0.04 3.06 3.11 1aa1H1 PHE 364 HD2 0.11 -0.00 -0.27 -0.04 7.28 7.08 1aa1H1 PHE 364 HE2 0.22 0.03 -0.33 -0.04 7.38 7.26 1aa1H1 PHE 364 HZ 0.20 0.03 -0.65 -0.04 7.32 6.86 1aa1H1 THR 365 H 0.13 0.11 0.10 -0.55 8.28 8.06 1aa1H1 THR 365 HA -0.09 0.23 0.62 -0.75 4.39 4.39 1aa1H1 THR 365 HB 0.01 -0.00 0.11 -0.04 4.32 4.39 1aa1H1 THR 365 HG23 -0.25 0.01 -0.19 -0.04 1.22 0.75 1aa1H1 GLN 366 H -0.21 0.68 0.30 -0.55 8.47 8.69 1aa1H1 GLN 366 HA -0.21 0.13 0.93 -0.75 4.36 4.45 1aa1H1 GLN 366 HB2 -0.08 -0.00 -0.12 -0.04 2.15 1.90 1aa1H1 GLN 366 HB3 -0.05 -0.01 0.10 -0.04 2.02 2.02 1aa1H1 GLN 366 HG2 -0.26 0.01 -0.04 -0.04 2.40 2.08 1aa1H1 GLN 366 HG3 -1.03 0.07 -0.30 -0.04 2.39 1.09 1aa1H1 GLN 366 HE21 -0.61 0.32 0.21 -0.04 6.97 6.84 1aa1H1 GLN 366 HE22 -1.20 0.36 0.05 -0.04 7.69 6.86 1aa1H1 SER 367 H -0.27 0.24 0.20 -0.55 8.46 8.08 1aa1H1 SER 367 HA 0.09 0.24 1.05 -0.75 4.49 5.13 1aa1H1 SER 367 HB2 -0.02 -0.02 0.10 -0.04 3.95 3.96 1aa1H1 SER 367 HB3 0.11 -0.07 0.13 -0.04 3.93 4.05 1aa1H1 TRP 368 H 0.26 0.48 0.34 -0.55 7.97 8.50 1aa1H1 TRP 368 HA 0.01 0.24 0.98 -0.75 4.62 5.10 1aa1H1 TRP 368 HB2 0.03 -0.01 0.13 -0.04 3.23 3.34 1aa1H1 TRP 368 HB3 0.01 0.05 0.13 -0.04 3.23 3.38 1aa1H1 TRP 368 HD1 0.03 -0.08 -0.42 -0.04 7.22 6.71 1aa1H1 TRP 368 HE1 -0.00 -0.07 -0.12 -0.04 10.20 9.96 1aa1H1 TRP 368 HE3 -0.04 -0.01 -0.01 -0.04 7.59 7.49 1aa1H1 TRP 368 HZ2 -0.03 -0.07 -0.02 -0.04 7.44 7.28 1aa1H1 TRP 368 HZ3 -0.14 -0.04 -0.09 -0.04 7.13 6.81 1aa1H1 TRP 368 HH2 -0.10 -0.08 0.02 -0.04 7.19 6.99 1aa1H1 VAL 369 H 0.14 0.01 0.07 -0.55 8.24 7.91 1aa1H1 VAL 369 HA 0.09 -0.05 0.36 -0.75 4.13 3.78 1aa1H1 VAL 369 HB 0.06 0.06 0.17 -0.04 2.12 2.36 1aa1H1 VAL 369 HG13 0.04 -0.03 0.02 -0.04 0.97 0.96 1aa1H1 VAL 369 HG23 0.07 0.04 -0.24 -0.04 0.95 0.78 1aa1H1 SER 370 H 0.14 -0.02 -0.16 -0.55 8.46 7.87 1aa1H1 SER 370 HA 0.08 -0.03 0.21 -0.75 4.49 4.00 1aa1H1 SER 370 HB2 0.05 0.23 -0.07 -0.04 3.95 4.12 1aa1H1 SER 370 HB3 0.04 0.00 0.15 -0.04 3.93 4.08 1aa1H1 THR 371 H 0.18 0.35 -0.34 -0.55 8.28 7.92 1aa1H1 THR 371 HA 0.05 0.14 0.54 -0.75 4.39 4.36 1aa1H1 THR 371 HB 0.20 -0.12 0.09 -0.04 4.32 4.45 1aa1H1 THR 371 HG23 0.02 0.04 -0.02 -0.04 1.22 1.22 1aa1H1 PRO 372 HA -0.03 -0.10 0.40 -0.51 4.44 4.20 1aa1H1 PRO 372 HB2 -0.05 -0.01 -0.05 -0.04 2.28 2.13 1aa1H1 PRO 372 HB3 -0.02 -0.12 0.17 -0.04 2.02 2.01 1aa1H1 PRO 372 HG2 -0.02 0.18 -0.01 -0.04 2.03 2.13 1aa1H1 PRO 372 HG3 -0.00 -0.02 0.12 -0.04 2.03 2.09 1aa1H1 PRO 372 HD2 -0.03 0.14 0.22 -0.04 3.68 3.97 1aa1H1 PRO 372 HD3 0.01 0.18 0.34 -0.04 3.65 4.13 1aa1H1 GLY 373 H -0.06 -0.11 0.24 -0.55 8.43 7.95 1aa1H1 GLY 373 HA2 -0.24 0.37 0.71 -0.51 4.01 4.34 1aa1H1 GLY 373 HA3 -0.10 0.05 0.47 -0.51 4.01 3.92 1aa1H1 VAL 374 H -0.15 0.79 0.25 -0.55 8.24 8.58 1aa1H1 VAL 374 HA -0.06 0.10 0.83 -0.75 4.13 4.26 1aa1H1 VAL 374 HB -0.11 -0.03 -0.06 -0.04 2.12 1.88 1aa1H1 VAL 374 HG13 -0.08 -0.03 -0.56 -0.04 0.97 0.26 1aa1H1 VAL 374 HG23 -0.18 0.07 -0.10 -0.04 0.95 0.70 1aa1H1 LEU 375 H -0.00 0.58 0.20 -0.55 8.37 8.61 1aa1H1 LEU 375 HA -0.05 0.18 0.47 -0.75 4.35 4.20 1aa1H1 LEU 375 HB2 0.01 0.14 0.19 -0.04 1.64 1.93 1aa1H1 LEU 375 HB3 -0.25 -0.15 0.02 -0.04 1.64 1.21 1aa1H1 LEU 375 HG -0.15 -0.03 -0.25 -0.04 1.64 1.17 1aa1H1 LEU 375 HD13 -0.02 0.03 -0.15 -0.04 0.93 0.75 1aa1H1 LEU 375 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.71 1aa1H1 PRO 376 HA -0.05 0.19 0.70 -0.51 4.44 4.77 1aa1H1 PRO 376 HB2 0.05 -0.05 -0.02 -0.04 2.28 2.22 1aa1H1 PRO 376 HB3 0.12 0.05 0.08 -0.04 2.02 2.22 1aa1H1 PRO 376 HG2 -0.02 -0.08 0.21 -0.04 2.03 2.11 1aa1H1 PRO 376 HG3 0.15 0.06 0.13 -0.04 2.03 2.33 1aa1H1 PRO 376 HD2 -0.02 0.24 0.30 -0.04 3.68 4.15 1aa1H1 PRO 376 HD3 0.01 0.30 0.26 -0.04 3.65 4.18 1aa1H1 VAL 377 H -0.19 0.50 0.33 -0.55 8.24 8.33 1aa1H1 VAL 377 HA -0.33 0.27 1.01 -0.75 4.13 4.33 1aa1H1 VAL 377 HB -0.57 -0.16 0.01 -0.04 2.12 1.35 1aa1H1 VAL 377 HG13 -0.39 -0.02 -0.31 -0.04 0.97 0.20 1aa1H1 VAL 377 HG23 -0.23 0.02 -0.25 -0.04 0.95 0.45 1aa1H1 ALA 378 H -0.46 0.67 0.29 -0.55 8.40 8.36 1aa1H1 ALA 378 HA -0.28 0.28 0.75 -0.75 4.34 4.33 1aa1H1 ALA 378 HB3 -0.64 0.01 0.08 -0.04 1.41 0.81 1aa1H1 SER 379 H -0.14 0.29 0.08 -0.55 8.46 8.14 1aa1H1 SER 379 HA -0.24 0.23 0.73 -0.75 4.49 4.46 1aa1H1 SER 379 HB2 -0.13 0.09 -0.30 -0.04 3.95 3.57 1aa1H1 SER 379 HB3 0.03 -0.04 -0.11 -0.04 3.93 3.78 1aa1H1 GLY 380 H -0.11 0.08 0.10 -0.55 8.43 7.96 1aa1H1 GLY 380 HA2 -0.03 -0.05 0.38 -0.51 4.01 3.80 1aa1H1 GLY 380 HA3 -0.05 0.25 0.98 -0.51 4.01 4.69 1aa1H1 GLY 381 H -0.03 0.02 0.16 -0.55 8.43 8.03 1aa1H1 GLY 381 HA2 -0.01 -0.02 0.31 -0.51 4.01 3.78 1aa1H1 GLY 381 HA3 -0.02 0.11 0.32 -0.51 4.01 3.91 1aa1H1 ILE 382 H -0.15 -0.11 -0.34 -0.55 8.25 7.10 1aa1H1 ILE 382 HA -0.36 0.24 0.70 -0.75 4.18 4.00 1aa1H1 ILE 382 HB -0.11 0.02 -0.04 -0.04 1.89 1.72 1aa1H1 ILE 382 HG12 -0.33 -0.25 -0.04 -0.04 1.49 0.82 1aa1H1 ILE 382 HG13 -0.70 -0.01 -0.21 -0.04 1.21 0.25 1aa1H1 ILE 382 HG23 -0.42 0.08 -0.17 -0.04 0.93 0.37 1aa1H1 ILE 382 HD13 -0.52 0.04 -0.19 -0.04 0.88 0.17 1aa1H1 HIS 383 H 0.21 0.22 0.16 -0.55 8.41 8.46 1aa1H1 HIS 383 HA -0.15 0.18 0.55 -0.75 4.63 4.45 1aa1H1 HIS 383 HB2 -0.67 -0.04 0.12 -0.04 3.26 2.63 1aa1H1 HIS 383 HB3 -0.93 0.10 -0.12 -0.04 3.20 2.21 1aa1H1 HIS 383 HD2 -0.09 0.10 -0.15 -0.04 6.97 6.79 1aa1H1 HIS 383 HE1 0.25 0.03 -0.15 -0.04 7.75 7.84 1aa1H1 VAL 384 H -0.10 0.26 0.09 -0.55 8.24 7.93 1aa1H1 VAL 384 HA -0.21 0.09 0.27 -0.75 4.13 3.52 1aa1H1 VAL 384 HB -0.40 0.04 -0.04 -0.04 2.12 1.68 1aa1H1 VAL 384 HG13 -0.20 0.04 -0.03 -0.04 0.97 0.74 1aa1H1 VAL 384 HG23 -0.16 -0.00 -0.05 -0.04 0.95 0.69 1aa1H1 TRP 385 H 0.44 0.09 -0.33 -0.55 7.97 7.62 1aa1H1 TRP 385 HA -0.00 0.10 0.40 -0.75 4.62 4.36 1aa1H1 TRP 385 HB2 0.11 0.03 -0.02 -0.04 3.23 3.31 1aa1H1 TRP 385 HB3 -0.07 0.03 0.05 -0.04 3.23 3.20 1aa1H1 TRP 385 HD1 0.19 0.01 -0.16 -0.04 7.22 7.22 1aa1H1 TRP 385 HE1 0.04 0.11 0.12 -0.04 10.20 10.43 1aa1H1 TRP 385 HE3 -0.01 -0.01 0.05 -0.04 7.59 7.58 1aa1H1 TRP 385 HZ2 -0.01 0.07 0.00 -0.04 7.44 7.45 1aa1H1 TRP 385 HZ3 -0.01 -0.05 0.10 -0.04 7.13 7.13 1aa1H1 TRP 385 HH2 -0.02 0.02 0.00 -0.04 7.19 7.16 1aa1H1 HIS 386 H 0.04 0.61 -0.19 -0.55 8.41 8.33 1aa1H1 HIS 386 HA 0.06 0.13 0.65 -0.75 4.63 4.71 1aa1H1 HIS 386 HB2 0.00 0.06 0.04 -0.04 3.26 3.32 1aa1H1 HIS 386 HB3 0.00 -0.03 0.09 -0.04 3.20 3.22 1aa1H1 HIS 386 HD2 -0.02 -0.04 0.01 -0.04 6.97 6.88 1aa1H1 HIS 386 HE1 -0.28 0.11 0.03 -0.04 7.75 7.56 1aa1H1 MET 387 H 0.09 0.42 -0.26 -0.55 8.47 8.17 1aa1H1 MET 387 HA 0.13 -0.01 0.23 -0.75 4.52 4.12 1aa1H1 MET 387 HB2 -0.03 0.15 0.12 -0.04 2.15 2.34 1aa1H1 MET 387 HB3 -0.01 0.05 -0.04 -0.04 2.03 1.99 1aa1H1 MET 387 HG2 -0.04 -0.01 -0.32 -0.04 2.63 2.22 1aa1H1 MET 387 HG3 0.04 -0.02 -0.11 -0.04 2.56 2.43 1aa1H1 MET 387 HE3 -0.34 0.01 -0.04 -0.04 2.10 1.69 1aa1H1 PRO 388 HA 0.06 0.09 0.44 -0.51 4.44 4.52 1aa1H1 PRO 388 HB2 0.08 0.05 0.02 -0.04 2.28 2.39 1aa1H1 PRO 388 HB3 0.06 0.03 0.12 -0.04 2.02 2.18 1aa1H1 PRO 388 HG2 0.11 -0.02 -0.08 -0.04 2.03 2.00 1aa1H1 PRO 388 HG3 0.05 0.09 0.02 -0.04 2.03 2.14 1aa1H1 PRO 388 HD2 0.11 0.21 -0.23 -0.04 3.68 3.73 1aa1H1 PRO 388 HD3 0.05 0.16 -0.01 -0.04 3.65 3.81 1aa1H1 ALA 389 H 0.10 0.23 -0.24 -0.55 8.40 7.94 1aa1H1 ALA 389 HA 0.06 0.02 0.39 -0.75 4.34 4.05 1aa1H1 ALA 389 HB3 0.09 0.04 0.09 -0.04 1.41 1.59 1aa1H1 LEU 390 H 0.12 0.58 -0.08 -0.55 8.37 8.45 1aa1H1 LEU 390 HA 0.22 0.02 0.41 -0.75 4.35 4.24 1aa1H1 LEU 390 HB2 0.12 0.07 0.01 -0.04 1.64 1.80 1aa1H1 LEU 390 HB3 0.11 0.00 -0.07 -0.04 1.64 1.65 1aa1H1 LEU 390 HG 0.12 0.10 -0.01 -0.04 1.64 1.81 1aa1H1 LEU 390 HD13 0.01 -0.03 -0.18 -0.04 0.93 0.69 1aa1H1 LEU 390 HD23 0.12 -0.01 -0.01 -0.04 0.89 0.94 1aa1H1 THR 391 H 0.10 0.54 -0.17 -0.55 8.28 8.20 1aa1H1 THR 391 HA 0.09 0.10 0.32 -0.75 4.39 4.15 1aa1H1 THR 391 HB 0.06 0.03 0.09 -0.04 4.32 4.46 1aa1H1 THR 391 HG23 0.05 -0.01 -0.15 -0.04 1.22 1.07 1aa1H1 GLU 392 H 0.06 0.44 -0.25 -0.55 8.60 8.30 1aa1H1 GLU 392 HA 0.03 0.01 0.32 -0.75 4.29 3.90 1aa1H1 GLU 392 HB2 0.03 -0.03 0.08 -0.04 2.09 2.14 1aa1H1 GLU 392 HB3 0.03 0.11 0.17 -0.04 1.99 2.26 1aa1H1 GLU 392 HG2 0.01 -0.10 -0.07 -0.04 2.34 2.14 1aa1H1 GLU 392 HG3 -0.00 0.06 -0.26 -0.04 2.34 2.10 1aa1H1 ILE 393 H 0.02 0.53 -0.11 -0.55 8.25 8.14 1aa1H1 ILE 393 HA -0.10 0.02 0.42 -0.75 4.18 3.77 1aa1H1 ILE 393 HB -0.13 0.06 0.10 -0.04 1.89 1.88 1aa1H1 ILE 393 HG12 -0.10 -0.06 -0.02 -0.04 1.49 1.27 1aa1H1 ILE 393 HG13 -0.04 0.04 0.04 -0.04 1.21 1.21 1aa1H1 ILE 393 HG23 -0.54 -0.02 -0.18 -0.04 0.93 0.15 1aa1H1 ILE 393 HD13 -0.06 -0.04 -0.08 -0.04 0.88 0.67 1aa1H1 PHE 394 H 0.17 0.54 -0.04 -0.55 8.34 8.45 1aa1H1 PHE 394 HA -0.03 0.08 0.66 -0.75 4.62 4.57 1aa1H1 PHE 394 HB2 -0.02 0.15 0.03 -0.04 3.15 3.27 1aa1H1 PHE 394 HB3 -0.03 0.02 -0.13 -0.04 3.06 2.88 1aa1H1 PHE 394 HD2 -0.04 0.08 -0.01 -0.04 7.28 7.28 1aa1H1 PHE 394 HE2 -0.06 0.00 -0.12 -0.04 7.38 7.17 1aa1H1 PHE 394 HZ -0.06 0.01 -0.26 -0.04 7.32 6.97 1aa1H1 GLY 395 H 0.12 0.35 -0.12 -0.55 8.43 8.23 1aa1H1 GLY 395 HA2 0.06 0.12 0.29 -0.51 4.01 3.97 1aa1H1 GLY 395 HA3 0.06 0.04 0.60 -0.51 4.01 4.20 1aa1H1 ASP 396 H 0.05 0.10 0.06 -0.55 8.40 8.05 1aa1H1 ASP 396 HA 0.04 0.08 0.20 -0.75 4.63 4.20 1aa1H1 ASP 396 HB2 0.04 -0.02 0.03 -0.04 2.71 2.71 1aa1H1 ASP 396 HB3 0.04 -0.00 -0.20 -0.04 2.70 2.50 1aa1H1 ASP 397 H 0.04 0.09 -0.20 -0.55 8.40 7.79 1aa1H1 ASP 397 HA 0.01 0.14 0.64 -0.75 4.63 4.66 1aa1H1 ASP 397 HB2 0.03 0.03 0.15 -0.04 2.71 2.89 1aa1H1 ASP 397 HB3 0.01 0.01 0.07 -0.04 2.70 2.75 1aa1H1 SER 398 H -0.02 0.54 0.21 -0.55 8.46 8.64 1aa1H1 SER 398 HA -0.11 0.17 0.56 -0.75 4.49 4.35 1aa1H1 SER 398 HB2 -0.35 -0.07 0.01 -0.04 3.95 3.50 1aa1H1 SER 398 HB3 0.00 0.13 -0.31 -0.04 3.93 3.71 1aa1H1 VAL 399 H -0.25 0.62 0.31 -0.55 8.24 8.36 1aa1H1 VAL 399 HA -0.07 0.27 0.89 -0.75 4.13 4.47 1aa1H1 VAL 399 HB -0.25 -0.11 -0.01 -0.04 2.12 1.72 1aa1H1 VAL 399 HG13 0.06 -0.03 -0.39 -0.04 0.97 0.57 1aa1H1 VAL 399 HG23 -0.38 0.01 -0.24 -0.04 0.95 0.30 1aa1H1 LEU 400 H -0.06 0.82 0.22 -0.55 8.37 8.80 1aa1H1 LEU 400 HA -0.33 0.15 0.91 -0.75 4.35 4.32 1aa1H1 LEU 400 HB2 0.08 0.01 0.10 -0.04 1.64 1.79 1aa1H1 LEU 400 HB3 -0.28 -0.06 -0.05 -0.04 1.64 1.21 1aa1H1 LEU 400 HG -0.05 0.11 -0.16 -0.04 1.64 1.51 1aa1H1 LEU 400 HD13 0.10 -0.00 -0.13 -0.04 0.93 0.86 1aa1H1 LEU 400 HD23 -0.21 0.01 -0.24 -0.04 0.89 0.40 1aa1H1 GLN 401 H -0.39 0.78 0.25 -0.55 8.47 8.57 1aa1H1 GLN 401 HA -0.12 0.19 0.70 -0.75 4.36 4.38 1aa1H1 GLN 401 HB2 -0.17 0.13 -0.14 -0.04 2.15 1.93 1aa1H1 GLN 401 HB3 -0.13 -0.21 0.00 -0.04 2.02 1.64 1aa1H1 GLN 401 HG2 0.07 -0.08 -0.25 -0.04 2.40 2.09 1aa1H1 GLN 401 HG3 -0.02 -0.06 -0.44 -0.04 2.39 1.83 1aa1H1 GLN 401 HE21 0.10 0.10 -0.30 -0.04 6.97 6.83 1aa1H1 GLN 401 HE22 -0.02 -0.19 -0.36 -0.04 7.69 7.07 1aa1H1 PHE 402 H 0.05 0.89 0.23 -0.55 8.34 8.96 1aa1H1 PHE 402 HA -0.07 0.07 0.89 -0.75 4.62 4.75 1aa1H1 PHE 402 HB2 -0.06 0.14 0.10 -0.04 3.15 3.30 1aa1H1 PHE 402 HB3 -0.10 -0.11 -0.14 -0.04 3.06 2.66 1aa1H1 PHE 402 HD2 -0.10 0.16 -0.23 -0.04 7.28 7.07 1aa1H1 PHE 402 HE2 -0.07 0.02 -0.31 -0.04 7.38 6.98 1aa1H1 PHE 402 HZ -0.05 0.02 -0.23 -0.04 7.32 7.02 1aa1H1 GLY 403 H 0.00 0.12 0.05 -0.55 8.43 8.05 1aa1H1 GLY 403 HA2 0.04 0.20 0.60 -0.51 4.01 4.34 1aa1H1 GLY 403 HA3 0.04 0.02 0.42 -0.51 4.01 3.97 1aa1H1 GLY 404 H 0.04 0.10 0.12 -0.55 8.43 8.14 1aa1H1 GLY 404 HA2 0.11 0.11 0.31 -0.51 4.01 4.04 1aa1H1 GLY 404 HA3 0.09 0.09 0.27 -0.51 4.01 3.95 1aa1H1 GLY 405 H 0.01 -0.07 -0.58 -0.55 8.43 7.25 1aa1H1 GLY 405 HA2 -0.77 0.10 0.35 -0.51 4.01 3.18 1aa1H1 GLY 405 HA3 -0.14 0.11 0.21 -0.51 4.01 3.69 1aa1H1 THR 406 H 0.08 0.36 -0.54 -0.55 8.28 7.64 1aa1H1 THR 406 HA 0.08 0.21 0.85 -0.75 4.39 4.77 1aa1H1 THR 406 HB 0.05 0.05 0.17 -0.04 4.32 4.55 1aa1H1 THR 406 HG23 -0.00 -0.04 -0.16 -0.04 1.22 0.98 1aa1H1 LEU 407 H 0.10 0.45 0.15 -0.55 8.37 8.52 1aa1H1 LEU 407 HA 0.09 0.05 0.35 -0.75 4.35 4.08 1aa1H1 LEU 407 HB2 0.09 -0.05 -0.04 -0.04 1.64 1.60 1aa1H1 LEU 407 HB3 0.07 0.02 0.12 -0.04 1.64 1.80 1aa1H1 LEU 407 HG 0.04 0.09 0.10 -0.04 1.64 1.84 1aa1H1 LEU 407 HD13 0.02 0.02 0.04 -0.04 0.93 0.97 1aa1H1 LEU 407 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 1aa1H1 GLY 408 H 0.32 0.17 -0.63 -0.55 8.43 7.74 1aa1H1 GLY 408 HA2 0.17 0.14 0.76 -0.51 4.01 4.57 1aa1H1 GLY 408 HA3 0.41 0.05 0.26 -0.51 4.01 4.22 1aa1H1 HIS 409 H 0.33 0.32 -0.29 -0.55 8.41 8.23 1aa1H1 HIS 409 HA -0.23 0.10 0.44 -0.75 4.63 4.18 1aa1H1 HIS 409 HB2 0.14 0.08 0.12 -0.04 3.26 3.57 1aa1H1 HIS 409 HB3 0.04 0.10 0.06 -0.04 3.20 3.35 1aa1H1 HIS 409 HD2 -0.06 -0.00 0.05 -0.04 6.97 6.91 1aa1H1 HIS 409 HE1 -1.14 -0.01 -0.05 -0.04 7.75 6.51 1aa1H1 PRO 410 HA -0.03 0.10 0.29 -0.51 4.44 4.30 1aa1H1 PRO 410 HB2 0.08 0.01 -0.03 -0.04 2.28 2.30 1aa1H1 PRO 410 HB3 -0.18 0.05 0.10 -0.04 2.02 1.95 1aa1H1 PRO 410 HG2 -0.98 -0.06 0.02 -0.04 2.03 0.96 1aa1H1 PRO 410 HG3 -0.57 0.13 0.03 -0.04 2.03 1.58 1aa1H1 PRO 410 HD2 -1.36 0.04 0.15 -0.04 3.68 2.46 1aa1H1 PRO 410 HD3 -0.69 0.20 0.21 -0.04 3.65 3.32 1aa1H1 TRP 411 H 0.45 0.07 -0.28 -0.55 7.97 7.66 1aa1H1 TRP 411 HA 0.05 0.19 0.74 -0.75 4.62 4.85 1aa1H1 TRP 411 HB2 0.19 -0.02 -0.04 -0.04 3.23 3.32 1aa1H1 TRP 411 HB3 0.06 -0.00 0.10 -0.04 3.23 3.34 1aa1H1 TRP 411 HD1 -0.02 0.00 -0.49 -0.04 7.22 6.67 1aa1H1 TRP 411 HE1 -0.05 0.02 -0.06 -0.04 10.20 10.07 1aa1H1 TRP 411 HE3 0.04 -0.01 -0.03 -0.04 7.59 7.55 1aa1H1 TRP 411 HZ2 -0.02 0.01 -0.04 -0.04 7.44 7.36 1aa1H1 TRP 411 HZ3 0.01 -0.04 -0.10 -0.04 7.13 6.96 1aa1H1 TRP 411 HH2 0.00 -0.02 -0.10 -0.04 7.19 7.02 1aa1H1 GLY 412 H 0.30 0.37 -0.32 -0.55 8.43 8.23 1aa1H1 GLY 412 HA2 0.11 0.09 0.24 -0.51 4.01 3.94 1aa1H1 GLY 412 HA3 0.11 0.17 0.86 -0.51 4.01 4.63 1aa1H1 ASN 413 H 0.03 0.14 0.10 -0.55 8.53 8.26 1aa1H1 ASN 413 HA 0.01 0.14 0.23 -0.75 4.76 4.38 1aa1H1 ASN 413 HB2 -0.03 -0.04 0.00 -0.04 2.88 2.77 1aa1H1 ASN 413 HB3 -0.03 0.05 -0.27 -0.04 2.79 2.50 1aa1H1 ASN 413 HD21 -0.00 -0.02 0.06 -0.04 7.03 7.02 1aa1H1 ASN 413 HD22 -0.02 0.15 0.11 -0.04 7.74 7.94 1aa1H1 ALA 414 H -0.04 0.06 -0.09 -0.55 8.40 7.79 1aa1H1 ALA 414 HA -0.09 0.25 0.54 -0.75 4.34 4.28 1aa1H1 ALA 414 HB3 -0.07 0.02 0.07 -0.04 1.41 1.39 1aa1H1 PRO 415 HA -0.11 0.06 0.47 -0.51 4.44 4.35 1aa1H1 PRO 415 HB2 -0.25 0.02 -0.13 -0.04 2.28 1.88 1aa1H1 PRO 415 HB3 0.10 -0.03 0.04 -0.04 2.02 2.09 1aa1H1 PRO 415 HG2 0.30 0.13 -0.09 -0.04 2.03 2.32 1aa1H1 PRO 415 HG3 0.15 0.05 -0.03 -0.04 2.03 2.16 1aa1H1 PRO 415 HD2 0.03 0.13 -0.44 -0.04 3.68 3.36 1aa1H1 PRO 415 HD3 0.02 0.07 -0.00 -0.04 3.65 3.69 1aa1H1 GLY 416 H -0.24 0.43 -0.43 -0.55 8.43 7.64 1aa1H1 GLY 416 HA2 -0.39 -0.05 0.49 -0.51 4.01 3.55 1aa1H1 GLY 416 HA3 -0.08 0.24 0.40 -0.51 4.01 4.06 1aa1H1 ALA 417 H -0.12 0.54 -0.13 -0.55 8.40 8.14 1aa1H1 ALA 417 HA -0.10 -0.04 0.38 -0.75 4.34 3.82 1aa1H1 ALA 417 HB3 -0.08 -0.00 0.08 -0.04 1.41 1.37 1aa1H1 VAL 418 H -0.13 0.49 -0.03 -0.55 8.24 8.02 1aa1H1 VAL 418 HA -0.07 0.26 0.48 -0.75 4.13 4.05 1aa1H1 VAL 418 HB -0.11 -0.03 0.19 -0.04 2.12 2.13 1aa1H1 VAL 418 HG13 -0.03 -0.04 -0.05 -0.04 0.97 0.82 1aa1H1 VAL 418 HG23 -0.04 0.10 0.11 -0.04 0.95 1.08 1aa1H1 ALA 419 H -0.20 0.61 -0.25 -0.55 8.40 8.01 1aa1H1 ALA 419 HA -0.19 -0.09 0.31 -0.75 4.34 3.62 1aa1H1 ALA 419 HB3 -0.12 0.05 0.02 -0.04 1.41 1.31 1aa1H1 ASN 420 H -0.19 0.48 -0.24 -0.55 8.53 8.04 1aa1H1 ASN 420 HA -0.33 -0.08 0.40 -0.75 4.76 4.00 1aa1H1 ASN 420 HB2 -0.23 0.19 0.11 -0.04 2.88 2.90 1aa1H1 ASN 420 HB3 -0.45 -0.05 -0.06 -0.04 2.79 2.18 1aa1H1 ASN 420 HD21 -0.30 0.06 -0.22 -0.04 7.03 6.53 1aa1H1 ASN 420 HD22 -0.21 0.02 -0.09 -0.04 7.74 7.42 1aa1H1 ARG 421 H -0.12 0.66 -0.11 -0.55 8.46 8.33 1aa1H1 ARG 421 HA -0.05 0.03 0.43 -0.75 4.34 3.99 1aa1H1 ARG 421 HB2 -0.06 0.07 0.01 -0.04 1.90 1.88 1aa1H1 ARG 421 HB3 -0.05 0.07 0.18 -0.04 1.80 1.96 1aa1H1 ARG 421 HG2 -0.02 0.06 0.05 -0.04 1.67 1.71 1aa1H1 ARG 421 HG3 -0.00 -0.10 -0.16 -0.04 1.67 1.37 1aa1H1 ARG 421 HD2 -0.02 -0.14 0.09 -0.04 3.22 3.12 1aa1H1 ARG 421 HD3 -0.04 0.23 0.07 -0.04 3.22 3.45 1aa1H1 VAL 422 H -0.08 0.72 -0.05 -0.55 8.24 8.28 1aa1H1 VAL 422 HA 0.05 0.04 0.43 -0.75 4.13 3.89 1aa1H1 VAL 422 HB -0.17 0.04 0.17 -0.04 2.12 2.12 1aa1H1 VAL 422 HG13 -0.29 -0.03 -0.10 -0.04 0.97 0.51 1aa1H1 VAL 422 HG23 0.04 0.02 0.06 -0.04 0.95 1.02 1aa1H1 ALA 423 H -0.16 0.64 -0.07 -0.55 8.40 8.26 1aa1H1 ALA 423 HA -0.15 -0.03 0.35 -0.75 4.34 3.76 1aa1H1 ALA 423 HB3 -0.20 0.02 0.13 -0.04 1.41 1.31 1aa1H1 LEU 424 H -0.08 0.57 -0.25 -0.55 8.37 8.06 1aa1H1 LEU 424 HA -0.00 -0.06 0.37 -0.75 4.35 3.91 1aa1H1 LEU 424 HB2 -0.01 -0.01 0.09 -0.04 1.64 1.67 1aa1H1 LEU 424 HB3 -0.01 0.16 0.17 -0.04 1.64 1.92 1aa1H1 LEU 424 HG 0.02 -0.03 -0.23 -0.04 1.64 1.36 1aa1H1 LEU 424 HD13 0.05 -0.04 -0.00 -0.04 0.93 0.90 1aa1H1 LEU 424 HD23 0.02 0.03 -0.07 -0.04 0.89 0.84 1aa1H1 GLU 425 H 0.01 0.70 0.00 -0.55 8.60 8.77 1aa1H1 GLU 425 HA 0.03 0.02 0.47 -0.75 4.29 4.06 1aa1H1 GLU 425 HB2 0.07 0.07 0.16 -0.04 2.09 2.35 1aa1H1 GLU 425 HB3 0.06 -0.07 0.08 -0.04 1.99 2.02 1aa1H1 GLU 425 HG2 0.02 -0.04 0.05 -0.04 2.34 2.34 1aa1H1 GLU 425 HG3 0.02 0.27 0.12 -0.04 2.34 2.70 1aa1H1 ALA 426 H 0.04 0.63 -0.27 -0.55 8.40 8.26 1aa1H1 ALA 426 HA 0.12 -0.00 0.40 -0.75 4.34 4.10 1aa1H1 ALA 426 HB3 0.05 0.04 0.06 -0.04 1.41 1.52 1aa1H1 CYS 427 H 0.02 0.54 -0.14 -0.55 8.50 8.37 1aa1H1 CYS 427 HA 0.03 -0.05 0.41 -0.75 4.58 4.22 1aa1H1 CYS 427 HB2 0.03 0.21 0.13 -0.04 2.97 3.30 1aa1H1 CYS 427 HB3 0.04 -0.08 -0.04 -0.04 2.97 2.84 1aa1H1 VAL 428 H 0.03 0.61 -0.09 -0.55 8.24 8.25 1aa1H1 VAL 428 HA 0.03 -0.01 0.48 -0.75 4.13 3.88 1aa1H1 VAL 428 HB 0.03 0.06 0.22 -0.04 2.12 2.38 1aa1H1 VAL 428 HG13 0.03 0.01 -0.00 -0.04 0.97 0.97 1aa1H1 VAL 428 HG23 0.03 0.03 0.07 -0.04 0.95 1.05 1aa1H1 GLN 429 H 0.04 0.69 -0.05 -0.55 8.47 8.61 1aa1H1 GLN 429 HA 0.03 0.02 0.34 -0.75 4.36 3.99 1aa1H1 GLN 429 HB2 0.03 0.05 0.13 -0.04 2.15 2.33 1aa1H1 GLN 429 HB3 0.05 0.09 0.17 -0.04 2.02 2.29 1aa1H1 GLN 429 HG2 0.03 -0.04 -0.27 -0.04 2.40 2.08 1aa1H1 GLN 429 HG3 0.01 -0.02 0.01 -0.04 2.39 2.35 1aa1H1 GLN 429 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 1aa1H1 GLN 429 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.62 1aa1H1 ALA 430 H 0.04 0.56 -0.18 -0.55 8.40 8.28 1aa1H1 ALA 430 HA 0.03 -0.01 0.40 -0.75 4.34 4.01 1aa1H1 ALA 430 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 1aa1H1 ARG 431 H 0.03 0.65 -0.14 -0.55 8.46 8.45 1aa1H1 ARG 431 HA 0.03 0.10 0.47 -0.75 4.34 4.18 1aa1H1 ARG 431 HB2 0.03 -0.02 0.13 -0.04 1.90 2.00 1aa1H1 ARG 431 HB3 0.03 0.18 0.22 -0.04 1.80 2.19 1aa1H1 ARG 431 HG2 0.02 -0.00 -0.20 -0.04 1.67 1.45 1aa1H1 ARG 431 HG3 0.03 -0.09 0.04 -0.04 1.67 1.60 1aa1H1 ARG 431 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.12 1aa1H1 ARG 431 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.13 1aa1H1 ASN 432 H 0.03 0.66 -0.10 -0.55 8.53 8.57 1aa1H1 ASN 432 HA 0.02 -0.01 0.42 -0.75 4.76 4.43 1aa1H1 ASN 432 HB2 0.02 0.12 0.14 -0.04 2.88 3.12 1aa1H1 ASN 432 HB3 0.02 -0.08 0.06 -0.04 2.79 2.74 1aa1H1 ASN 432 HD21 0.03 0.02 0.01 -0.04 7.03 7.05 1aa1H1 ASN 432 HD22 0.02 -0.04 -0.01 -0.04 7.74 7.67 1aa1H1 GLU 433 H 0.02 0.37 -0.36 -0.55 8.60 8.09 1aa1H1 GLU 433 HA 0.01 0.07 0.66 -0.75 4.29 4.28 1aa1H1 GLU 433 HB2 0.02 0.05 0.13 -0.04 2.09 2.25 1aa1H1 GLU 433 HB3 0.02 -0.10 0.13 -0.04 1.99 2.00 1aa1H1 GLU 433 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 1aa1H1 GLU 433 HG3 0.02 0.21 0.02 -0.04 2.34 2.54 1aa1H1 GLY 434 H 0.02 0.48 -0.45 -0.55 8.43 7.93 1aa1H1 GLY 434 HA2 0.01 0.02 0.28 -0.51 4.01 3.82 1aa1H1 GLY 434 HA3 0.01 0.07 0.67 -0.51 4.01 4.26 1aa1H1 ARG 435 H 0.02 0.54 0.00 -0.55 8.46 8.48 1aa1H1 ARG 435 HA 0.02 0.02 0.47 -0.75 4.34 4.10 1aa1H1 ARG 435 HB2 0.03 0.01 -0.18 -0.04 1.90 1.73 1aa1H1 ARG 435 HB3 0.03 -0.09 -0.08 -0.04 1.80 1.61 1aa1H1 ARG 435 HG2 0.02 0.03 -0.12 -0.04 1.67 1.56 1aa1H1 ARG 435 HG3 0.03 0.06 0.01 -0.04 1.67 1.73 1aa1H1 ARG 435 HD2 0.03 -0.07 -0.03 -0.04 3.22 3.11 1aa1H1 ARG 435 HD3 0.03 0.01 -0.04 -0.04 3.22 3.17 1aa1H1 ASP 436 H 0.02 0.12 0.14 -0.55 8.40 8.13 1aa1H1 ASP 436 HA 0.02 0.21 0.69 -0.75 4.63 4.80 1aa1H1 ASP 436 HB2 0.02 0.17 0.13 -0.04 2.71 2.98 1aa1H1 ASP 436 HB3 0.02 -0.09 0.23 -0.04 2.70 2.81 1aa1H1 LEU 437 H 0.03 0.32 0.14 -0.55 8.37 8.32 1aa1H1 LEU 437 HA 0.04 0.06 0.18 -0.75 4.35 3.88 1aa1H1 LEU 437 HB2 0.03 0.01 0.07 -0.04 1.64 1.71 1aa1H1 LEU 437 HB3 0.04 0.03 0.01 -0.04 1.64 1.68 1aa1H1 LEU 437 HG 0.03 0.08 0.04 -0.04 1.64 1.75 1aa1H1 LEU 437 HD13 0.04 0.04 -0.03 -0.04 0.93 0.94 1aa1H1 LEU 437 HD23 0.04 0.02 -0.06 -0.04 0.89 0.84 1aa1H1 ALA 438 H 0.02 0.07 -0.20 -0.55 8.40 7.75 1aa1H1 ALA 438 HA 0.03 0.12 0.47 -0.75 4.34 4.20 1aa1H1 ALA 438 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 1aa1H1 ARG 439 H 0.02 0.02 -0.21 -0.55 8.46 7.73 1aa1H1 ARG 439 HA 0.02 0.14 0.56 -0.75 4.34 4.31 1aa1H1 ARG 439 HB2 0.02 -0.01 0.15 -0.04 1.90 2.02 1aa1H1 ARG 439 HB3 0.02 0.03 0.02 -0.04 1.80 1.82 1aa1H1 ARG 439 HG2 0.01 0.03 -0.00 -0.04 1.67 1.67 1aa1H1 ARG 439 HG3 0.01 -0.06 0.02 -0.04 1.67 1.60 1aa1H1 ARG 439 HD2 0.01 0.01 0.01 -0.04 3.22 3.22 1aa1H1 ARG 439 HD3 0.01 0.01 0.01 -0.04 3.22 3.22 1aa1H1 GLU 440 H 0.03 0.69 0.03 -0.55 8.60 8.81 1aa1H1 GLU 440 HA 0.04 0.21 0.98 -0.75 4.29 4.78 1aa1H1 GLU 440 HB2 0.04 -0.08 0.15 -0.04 2.09 2.17 1aa1H1 GLU 440 HB3 0.03 0.02 -0.04 -0.04 1.99 1.96 1aa1H1 GLU 440 HG2 0.03 0.42 0.11 -0.04 2.34 2.86 1aa1H1 GLU 440 HG3 0.04 -0.01 -0.10 -0.04 2.34 2.23 1aa1H1 GLY 441 H 0.05 0.35 -0.33 -0.55 8.43 7.96 1aa1H1 GLY 441 HA2 0.07 0.04 0.33 -0.51 4.01 3.93 1aa1H1 GLY 441 HA3 0.08 0.14 0.35 -0.51 4.01 4.07 1aa1H1 ASN 442 H 0.12 0.20 -0.06 -0.55 8.53 8.24 1aa1H1 ASN 442 HA 0.44 0.06 0.40 -0.75 4.76 4.91 1aa1H1 ASN 442 HB2 0.09 0.02 0.07 -0.04 2.88 3.02 1aa1H1 ASN 442 HB3 0.17 0.02 -0.01 -0.04 2.79 2.93 1aa1H1 ASN 442 HD21 -0.17 0.03 0.03 -0.04 7.03 6.88 1aa1H1 ASN 442 HD22 -0.10 0.01 0.02 -0.04 7.74 7.63 1aa1H1 THR 443 H 0.09 0.13 -0.36 -0.55 8.28 7.60 1aa1H1 THR 443 HA 0.08 0.03 0.38 -0.75 4.39 4.13 1aa1H1 THR 443 HB 0.05 0.17 0.08 -0.04 4.32 4.59 1aa1H1 THR 443 HG23 0.05 0.00 -0.06 -0.04 1.22 1.16 1aa1H1 ILE 444 H 0.07 0.50 -0.18 -0.55 8.25 8.09 1aa1H1 ILE 444 HA 0.05 0.02 0.35 -0.75 4.18 3.84 1aa1H1 ILE 444 HB 0.04 0.17 0.15 -0.04 1.89 2.22 1aa1H1 ILE 444 HG12 0.05 -0.02 -0.03 -0.04 1.49 1.44 1aa1H1 ILE 444 HG13 0.05 0.06 0.01 -0.04 1.21 1.29 1aa1H1 ILE 444 HG23 0.03 -0.01 -0.20 -0.04 0.93 0.71 1aa1H1 ILE 444 HD13 0.04 -0.03 -0.24 -0.04 0.88 0.61 1aa1H1 ILE 445 H 0.04 0.40 -0.14 -0.55 8.25 8.01 1aa1H1 ILE 445 HA -0.15 0.06 0.39 -0.75 4.18 3.72 1aa1H1 ILE 445 HB -0.10 0.06 0.16 -0.04 1.89 1.96 1aa1H1 ILE 445 HG12 -0.02 0.16 0.03 -0.04 1.49 1.62 1aa1H1 ILE 445 HG13 -0.20 -0.02 -0.03 -0.04 1.21 0.92 1aa1H1 ILE 445 HG23 -0.83 -0.02 -0.16 -0.04 0.93 -0.12 1aa1H1 ILE 445 HD13 -0.17 -0.01 -0.02 -0.04 0.88 0.63 1aa1H1 ARG 446 H 0.08 0.69 0.03 -0.55 8.46 8.71 1aa1H1 ARG 446 HA -0.01 -0.02 0.39 -0.75 4.34 3.94 1aa1H1 ARG 446 HB2 0.10 0.08 0.15 -0.04 1.90 2.19 1aa1H1 ARG 446 HB3 0.07 -0.03 0.02 -0.04 1.80 1.82 1aa1H1 ARG 446 HG2 0.26 -0.03 0.03 -0.04 1.67 1.88 1aa1H1 ARG 446 HG3 0.41 0.05 0.09 -0.04 1.67 2.18 1aa1H1 ARG 446 HD2 0.13 -0.02 -0.09 -0.04 3.22 3.20 1aa1H1 ARG 446 HD3 0.11 -0.01 -0.02 -0.04 3.22 3.25 1aa1H1 GLU 447 H 0.02 0.60 -0.28 -0.55 8.60 8.40 1aa1H1 GLU 447 HA 0.05 -0.02 0.36 -0.75 4.29 3.93 1aa1H1 GLU 447 HB2 0.06 0.19 0.12 -0.04 2.09 2.43 1aa1H1 GLU 447 HB3 0.11 -0.06 -0.00 -0.04 1.99 2.00 1aa1H1 GLU 447 HG2 0.06 -0.09 0.02 -0.04 2.34 2.29 1aa1H1 GLU 447 HG3 0.05 0.36 0.07 -0.04 2.34 2.79 1aa1H1 ALA 448 H -0.09 0.42 -0.25 -0.55 8.40 7.94 1aa1H1 ALA 448 HA -0.42 0.04 0.46 -0.75 4.34 3.68 1aa1H1 ALA 448 HB3 -0.32 0.02 0.09 -0.04 1.41 1.16 1aa1H1 THR 449 H -0.24 0.45 -0.20 -0.55 8.28 7.74 1aa1H1 THR 449 HA -0.36 -0.00 0.39 -0.75 4.39 3.67 1aa1H1 THR 449 HB -0.14 -0.09 0.06 -0.04 4.32 4.11 1aa1H1 THR 449 HG23 -0.22 0.04 -0.12 -0.04 1.22 0.88 1aa1H1 LYS 450 H -0.13 0.39 -0.41 -0.55 8.42 7.70 1aa1H1 LYS 450 HA -0.01 0.00 0.33 -0.75 4.32 3.90 1aa1H1 LYS 450 HB2 0.13 0.11 0.04 -0.04 1.87 2.11 1aa1H1 LYS 450 HB3 0.07 -0.08 0.09 -0.04 1.79 1.84 1aa1H1 LYS 450 HG2 -0.01 0.10 0.09 -0.04 1.46 1.60 1aa1H1 LYS 450 HG3 0.05 0.01 0.11 -0.04 1.46 1.60 1aa1H1 LYS 450 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.61 1aa1H1 LYS 450 HD3 0.04 -0.04 0.01 -0.04 1.68 1.66 1aa1H1 LYS 450 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.91 1aa1H1 LYS 450 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1aa1H1 TRP 451 H -0.45 0.32 -0.41 -0.55 7.97 6.88 1aa1H1 TRP 451 HA 0.01 0.21 0.98 -0.75 4.62 5.06 1aa1H1 TRP 451 HB2 0.00 -0.04 0.14 -0.04 3.23 3.29 1aa1H1 TRP 451 HB3 0.00 -0.01 -0.06 -0.04 3.23 3.12 1aa1H1 TRP 451 HD1 -0.00 0.02 -0.02 -0.04 7.22 7.17 1aa1H1 TRP 451 HE1 -0.01 -0.03 -0.04 -0.04 10.20 10.07 1aa1H1 TRP 451 HE3 -0.00 -0.03 -0.21 -0.04 7.59 7.30 1aa1H1 TRP 451 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 1aa1H1 TRP 451 HZ3 -0.02 -0.03 -0.02 -0.04 7.13 7.02 1aa1H1 TRP 451 HH2 -0.03 0.00 -0.01 -0.04 7.19 7.12 1aa1H1 SER 452 H -0.54 0.32 -0.01 -0.55 8.46 7.68 1aa1H1 SER 452 HA -0.06 0.25 1.02 -0.75 4.49 4.94 1aa1H1 SER 452 HB2 -1.12 0.10 0.01 -0.04 3.95 2.91 1aa1H1 SER 452 HB3 -0.77 0.07 0.13 -0.04 3.93 3.32 1aa1H1 PRO 453 HA 0.00 0.12 0.42 -0.51 4.44 4.47 1aa1H1 PRO 453 HB2 0.37 -0.00 0.06 -0.04 2.28 2.66 1aa1H1 PRO 453 HB3 0.33 0.04 0.07 -0.04 2.02 2.43 1aa1H1 PRO 453 HG2 0.15 0.06 0.07 -0.04 2.03 2.27 1aa1H1 PRO 453 HG3 0.11 0.09 -0.00 -0.04 2.03 2.19 1aa1H1 PRO 453 HD2 0.10 0.06 0.23 -0.04 3.68 4.02 1aa1H1 PRO 453 HD3 0.09 0.44 -0.00 -0.04 3.65 4.14 1aa1H1 GLU 454 H -0.03 0.20 -0.12 -0.55 8.60 8.10 1aa1H1 GLU 454 HA -0.61 0.05 0.34 -0.75 4.29 3.32 1aa1H1 GLU 454 HB2 -0.12 -0.01 0.03 -0.04 2.09 1.95 1aa1H1 GLU 454 HB3 -0.22 0.16 0.03 -0.04 1.99 1.92 1aa1H1 GLU 454 HG2 0.01 0.06 0.07 -0.04 2.34 2.44 1aa1H1 GLU 454 HG3 0.16 -0.03 0.05 -0.04 2.34 2.48 1aa1H1 LEU 455 H -0.24 0.14 -0.29 -0.55 8.37 7.43 1aa1H1 LEU 455 HA -0.21 0.02 0.49 -0.75 4.35 3.89 1aa1H1 LEU 455 HB2 -0.31 0.02 0.09 -0.04 1.64 1.39 1aa1H1 LEU 455 HB3 -0.38 0.17 0.06 -0.04 1.64 1.45 1aa1H1 LEU 455 HG -0.34 -0.02 -0.22 -0.04 1.64 1.02 1aa1H1 LEU 455 HD13 -0.31 0.01 0.07 -0.04 0.93 0.67 1aa1H1 LEU 455 HD23 -0.38 0.00 -0.13 -0.04 0.89 0.34 1aa1H1 ALA 456 H -0.24 0.62 -0.04 -0.55 8.40 8.19 1aa1H1 ALA 456 HA -0.16 -0.02 0.39 -0.75 4.34 3.79 1aa1H1 ALA 456 HB3 -0.11 0.08 0.13 -0.04 1.41 1.47 1aa1H1 ALA 457 H -0.37 0.66 -0.15 -0.55 8.40 7.99 1aa1H1 ALA 457 HA -0.29 0.01 0.36 -0.75 4.34 3.66 1aa1H1 ALA 457 HB3 -0.97 0.03 0.09 -0.04 1.41 0.52 1aa1H1 ALA 458 H -0.28 0.40 -0.23 -0.55 8.40 7.74 1aa1H1 ALA 458 HA -0.42 0.03 0.51 -0.75 4.34 3.70 1aa1H1 ALA 458 HB3 0.09 0.03 0.16 -0.04 1.41 1.65 1aa1H1 CYS 459 H -0.18 0.70 -0.01 -0.55 8.50 8.47 1aa1H1 CYS 459 HA 0.11 -0.11 0.39 -0.75 4.58 4.21 1aa1H1 CYS 459 HB2 -0.08 0.19 0.14 -0.04 2.97 3.18 1aa1H1 CYS 459 HB3 0.25 -0.06 0.02 -0.04 2.97 3.14 1aa1H1 GLU 460 H -0.11 0.41 -0.37 -0.55 8.60 7.98 1aa1H1 GLU 460 HA 0.01 0.01 0.43 -0.75 4.29 3.98 1aa1H1 GLU 460 HB2 -0.16 0.17 0.14 -0.04 2.09 2.19 1aa1H1 GLU 460 HB3 -0.09 -0.05 0.00 -0.04 1.99 1.81 1aa1H1 GLU 460 HG2 -0.06 0.22 0.01 -0.04 2.34 2.47 1aa1H1 GLU 460 HG3 -0.05 -0.06 -0.02 -0.04 2.34 2.17 1aa1H1 VAL 461 H -0.28 0.33 -0.20 -0.55 8.24 7.54 1aa1H1 VAL 461 HA -0.29 0.08 0.55 -0.75 4.13 3.72 1aa1H1 VAL 461 HB -1.06 0.05 0.20 -0.04 2.12 1.27 1aa1H1 VAL 461 HG13 -0.97 -0.00 -0.05 -0.04 0.97 -0.09 1aa1H1 VAL 461 HG23 -0.51 0.06 0.11 -0.04 0.95 0.58 1aa1H1 TRP 462 H 0.02 0.38 0.00 -0.55 7.97 7.82 1aa1H1 TRP 462 HA -0.11 0.36 1.18 -0.75 4.62 5.29 1aa1H1 TRP 462 HB2 -0.14 -0.00 0.05 -0.04 3.23 3.09 1aa1H1 TRP 462 HB3 -0.90 -0.07 -0.08 -0.04 3.23 2.14 1aa1H1 TRP 462 HD1 -0.15 0.04 -0.02 -0.04 7.22 7.05 1aa1H1 TRP 462 HE1 -0.01 -0.02 -0.10 -0.04 10.20 10.02 1aa1H1 TRP 462 HE3 -0.10 -0.03 0.01 -0.04 7.59 7.43 1aa1H1 TRP 462 HZ2 0.02 0.04 -0.15 -0.04 7.44 7.30 1aa1H1 TRP 462 HZ3 -0.02 0.01 0.04 -0.04 7.13 7.12 1aa1H1 TRP 462 HH2 0.03 -0.09 -0.39 -0.04 7.19 6.70 1aa1H1 LYS 463 H 0.39 0.31 -0.05 -0.55 8.42 8.52 1aa1H1 LYS 463 HA -0.11 0.07 0.30 -0.75 4.32 3.82 1aa1H1 LYS 463 HB2 -0.81 -0.04 0.09 -0.04 1.87 1.07 1aa1H1 LYS 463 HB3 -0.22 0.09 0.07 -0.04 1.79 1.69 1aa1H1 LYS 463 HG2 -1.32 -0.03 0.03 -0.04 1.46 0.10 1aa1H1 LYS 463 HG3 -0.47 0.01 0.04 -0.04 1.46 1.00 1aa1H1 LYS 463 HD2 -0.32 0.07 0.05 -0.04 1.69 1.45 1aa1H1 LYS 463 HD3 -1.12 -0.07 -0.00 -0.04 1.68 0.44 1aa1H1 LYS 463 HE2 -0.61 -0.02 0.02 -0.04 2.99 2.33 1aa1H1 LYS 463 HE3 -0.33 0.01 0.02 -0.04 2.99 2.65