============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. TYR 1 0.840 12.081 17.836 57.552 -99.200 -91.000 TYR 6 0.840 12.493 1.140 49.089 -99.200 -91.000 TYR 7 0.840 21.310 -0.472 43.530 -99.200 -91.000 TRP 10 1.040 15.177 -4.804 38.477 -99.200 -91.000 TRP6 10 1.020 14.255 -4.848 40.634 -99.200 -91.000 TYR 13 0.840 21.292 -9.178 36.151 -99.200 -91.000 PHE 21 1.000 27.229 -3.602 38.251 -99.200 -91.000 PHE 28 1.000 29.958 12.135 52.609 -99.200 -91.000 HIS 32 0.900 17.711 6.303 57.282 -99.200 -91.000 TYR 35 0.840 20.867 -5.193 47.311 -99.200 -91.000 PHE 37 1.000 11.907 -5.505 46.255 -99.200 -91.000 TRP 48 1.040 15.568 -12.249 43.258 -99.200 -91.000 TRP6 48 1.020 13.402 -12.297 44.126 -99.200 -91.000 TRP 50 1.040 25.077 -13.941 39.067 -99.200 -91.000 TRP6 50 1.020 27.428 -13.865 38.970 -99.200 -91.000 TYR 56 0.840 23.095 -8.836 50.130 -99.200 -91.000 TRP 78 1.040 3.373 -6.298 41.281 -99.200 -91.000 TRP6 78 1.020 1.532 -5.723 42.652 -99.200 -91.000 PHE 80 1.000 8.308 -12.911 48.562 -99.200 -91.000 PHE 85 1.000 6.530 -10.896 53.047 -99.200 -91.000 PHE 98 1.000 11.081 -13.588 57.303 -99.200 -91.000 PHE 105 1.000 21.025 -12.911 54.381 -99.200 -91.000 HIS 109 0.900 25.402 -11.380 53.652 -99.200 -91.000 PHE 111 1.000 22.059 -5.043 53.576 -99.200 -91.000 TRP 118 1.040 2.178 -9.244 52.547 -99.200 -91.000 TRP6 118 1.020 1.641 -10.296 54.572 -99.200 -91.000 TYR 120 0.840 -0.130 -3.317 47.093 -99.200 -91.000 HIS 128 0.900 -2.679 -14.268 60.433 -99.200 -91.000 PHE 140 1.000 15.073 -6.490 63.616 -99.200 -91.000 TYR 168 0.840 -1.044 -2.205 54.539 -99.200 -91.000 HIS 176 0.900 4.933 -3.073 68.227 -99.200 -91.000 PHE 179 1.000 12.462 3.907 57.580 -99.200 -91.000 TYR 185 0.840 5.905 4.855 44.218 -99.200 -91.000 PHE 187 1.000 -2.197 7.664 44.932 -99.200 -91.000 HIS 188 0.900 -5.211 6.377 35.394 -99.200 -91.000 TRP 191 1.040 -8.408 0.852 37.205 -99.200 -91.000 TRP6 191 1.020 -10.194 0.034 38.515 -99.200 -91.000 HIS 197 0.900 1.273 12.432 37.087 -99.200 -91.000 HIS 198 0.900 3.178 7.762 38.043 -99.200 -91.000 PHE 202 1.000 -2.229 19.805 46.811 -99.200 -91.000 PHE 212 1.000 -12.110 7.856 48.798 -99.200 -91.000 TYR 217 0.840 -8.593 10.254 51.143 -99.200 -91.000 TYR 221 0.840 -8.074 6.594 55.350 -99.200 -91.000 PHE 239 1.000 7.767 4.622 38.760 -99.200 -91.000 PHE 243 1.000 -1.367 5.571 30.766 -99.200 -91.000 PHE 265 1.000 19.851 3.403 27.538 -99.200 -91.000 TYR 274 0.840 14.054 12.927 35.228 -99.200 -91.000 TYR 275 0.840 18.155 5.888 32.546 -99.200 -91.000 PHE 280 1.000 8.226 10.795 25.230 -99.200 -91.000 HIS 282 0.900 16.059 16.636 23.757 -99.200 -91.000 HIS 287 0.900 0.095 19.069 26.716 -99.200 -91.000 PHE 289 1.000 -2.805 16.222 34.266 -99.200 -91.000 TYR 296 0.840 -0.620 16.025 30.107 -99.200 -91.000 TRP 303 1.040 -1.044 11.747 27.983 -99.200 -91.000 TRP6 303 1.020 -1.055 11.272 30.278 -99.200 -91.000 TYR 306 0.840 7.400 14.393 32.659 -99.200 -91.000 TYR 318 0.840 1.213 17.275 51.209 -99.200 -91.000 TRP 330 1.040 10.848 2.124 42.713 -99.200 -91.000 TRP6 330 1.020 11.340 0.309 44.104 -99.200 -91.000 PHE 337 1.000 22.657 5.010 36.551 -99.200 -91.000 PHE 341 1.000 21.175 8.474 29.452 -99.200 -91.000 PHE 348 1.000 22.458 9.195 41.979 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b31A1 TYR 1 HA -0.01 0.17 0.30 -0.75 4.56 4.26 2b31A1 TYR 1 HB2 0.00 -0.02 0.03 -0.04 3.06 3.03 2b31A1 TYR 1 HB3 -0.00 -0.06 -0.02 -0.04 2.98 2.86 2b31A1 TYR 1 HD2 -0.00 0.16 -0.03 -0.04 7.15 7.23 2b31A1 TYR 1 HE2 -0.01 -0.00 -0.01 -0.04 6.85 6.80 2b31A1 LYS 2 H 0.12 0.52 0.33 -0.55 8.42 8.83 2b31A1 LYS 2 HA 0.07 0.15 0.85 -0.75 4.32 4.63 2b31A1 LYS 2 HB2 -0.10 -0.02 -0.09 -0.04 1.87 1.62 2b31A1 LYS 2 HB3 -0.16 -0.12 -0.13 -0.04 1.79 1.34 2b31A1 LYS 2 HG2 0.08 -0.01 -0.08 -0.04 1.46 1.41 2b31A1 LYS 2 HG3 0.01 0.08 -0.17 -0.04 1.46 1.35 2b31A1 LYS 2 HD2 -0.08 0.08 -0.09 -0.04 1.69 1.56 2b31A1 LYS 2 HD3 -0.38 -0.11 -0.16 -0.04 1.68 0.98 2b31A1 LYS 2 HE2 -0.11 -0.06 -0.10 -0.04 2.99 2.68 2b31A1 LYS 2 HE3 0.03 0.02 -0.06 -0.04 2.99 2.94 2b31A1 LEU 3 H 0.06 0.15 0.08 -0.55 8.37 8.11 2b31A1 LEU 3 HA 0.00 0.26 0.98 -0.75 4.35 4.84 2b31A1 LEU 3 HB2 0.02 0.12 -0.09 -0.04 1.64 1.66 2b31A1 LEU 3 HB3 0.00 -0.17 0.26 -0.04 1.64 1.69 2b31A1 LEU 3 HG 0.00 0.01 -0.10 -0.04 1.64 1.51 2b31A1 LEU 3 HD13 -0.01 0.02 -0.11 -0.04 0.93 0.79 2b31A1 LEU 3 HD23 0.00 0.00 -0.22 -0.04 0.89 0.63 2b31A1 ILE 4 H -0.04 0.58 0.14 -0.55 8.25 8.38 2b31A1 ILE 4 HA -0.02 0.28 0.76 -0.75 4.18 4.43 2b31A1 ILE 4 HB -0.04 -0.05 0.04 -0.04 1.89 1.80 2b31A1 ILE 4 HG12 -0.44 0.04 -0.19 -0.04 1.49 0.87 2b31A1 ILE 4 HG13 -0.34 -0.02 -0.24 -0.04 1.21 0.57 2b31A1 ILE 4 HG23 -0.08 -0.03 -0.32 -0.04 0.93 0.47 2b31A1 ILE 4 HD13 -0.85 0.01 -0.27 -0.04 0.88 -0.27 2b31A1 CYS 5 H -0.04 0.85 0.41 -0.55 8.50 9.17 2b31A1 CYS 5 HA 0.02 0.15 1.18 -0.75 4.58 5.17 2b31A1 CYS 5 HB2 -0.08 0.03 0.12 -0.04 2.97 3.01 2b31A1 CYS 5 HB3 -0.07 -0.07 -0.03 -0.04 2.97 2.76 2b31A1 TYR 6 H 0.13 0.43 0.24 -0.55 8.29 8.54 2b31A1 TYR 6 HA -0.09 0.26 0.64 -0.75 4.56 4.62 2b31A1 TYR 6 HB2 -0.16 -0.08 0.21 -0.04 3.06 2.99 2b31A1 TYR 6 HB3 -0.70 -0.04 -0.02 -0.04 2.98 2.18 2b31A1 TYR 6 HD2 0.17 0.05 -0.18 -0.04 7.15 7.14 2b31A1 TYR 6 HE2 0.26 0.00 -0.24 -0.04 6.85 6.84 2b31A1 TYR 7 H -0.12 0.67 0.31 -0.55 8.29 8.60 2b31A1 TYR 7 HA -0.42 -0.08 0.91 -0.75 4.56 4.22 2b31A1 TYR 7 HB2 -0.21 0.08 -0.10 -0.04 3.06 2.79 2b31A1 TYR 7 HB3 -0.21 0.06 0.01 -0.04 2.98 2.80 2b31A1 TYR 7 HD2 -0.35 -0.08 -0.16 -0.04 7.15 6.51 2b31A1 TYR 7 HE2 -0.30 0.01 -0.26 -0.04 6.85 6.25 2b31A1 THR 8 H -1.33 0.11 0.13 -0.55 8.28 6.64 2b31A1 THR 8 HA -1.12 0.22 1.25 -0.75 4.39 3.98 2b31A1 THR 8 HB -3.13 -0.00 -0.01 -0.04 4.32 1.14 2b31A1 THR 8 HG23 -0.96 0.00 -0.15 -0.04 1.22 0.07 2b31A1 SER 9 H -0.87 0.36 0.33 -0.55 8.46 7.72 2b31A1 SER 9 HA -0.39 0.06 0.40 -0.75 4.49 3.81 2b31A1 SER 9 HB2 -0.24 0.45 0.35 -0.04 3.95 4.47 2b31A1 SER 9 HB3 0.13 -0.06 0.21 -0.04 3.93 4.17 2b31A1 TRP 10 H -0.42 0.10 -0.08 -0.55 7.97 7.02 2b31A1 TRP 10 HA -0.05 0.12 0.59 -0.75 4.62 4.53 2b31A1 TRP 10 HB2 0.19 0.06 0.17 -0.04 3.23 3.61 2b31A1 TRP 10 HB3 0.10 0.02 0.09 -0.04 3.23 3.41 2b31A1 TRP 10 HD1 0.02 0.07 -0.17 -0.04 7.22 7.10 2b31A1 TRP 10 HE1 -0.02 0.02 -0.09 -0.04 10.20 10.08 2b31A1 TRP 10 HE3 -0.17 0.02 0.08 -0.04 7.59 7.48 2b31A1 TRP 10 HZ2 0.16 0.00 -0.06 -0.04 7.44 7.50 2b31A1 TRP 10 HZ3 -0.11 0.12 -0.02 -0.04 7.13 7.08 2b31A1 TRP 10 HH2 0.29 -0.02 -0.05 -0.04 7.19 7.37 2b31A1 SER 11 H -0.77 0.46 -0.36 -0.55 8.46 7.25 2b31A1 SER 11 HA -0.20 0.13 0.54 -0.75 4.49 4.20 2b31A1 SER 11 HB2 -0.38 0.11 0.17 -0.04 3.95 3.81 2b31A1 SER 11 HB3 -0.67 -0.16 0.06 -0.04 3.93 3.12 2b31A1 GLN 12 H -0.46 0.13 -0.30 -0.55 8.47 7.29 2b31A1 GLN 12 HA -0.64 0.04 0.55 -0.75 4.36 3.55 2b31A1 GLN 12 HB2 -1.00 -0.02 0.04 -0.04 2.15 1.14 2b31A1 GLN 12 HB3 -1.02 0.06 0.15 -0.04 2.02 1.18 2b31A1 GLN 12 HG2 -0.71 0.16 0.22 -0.04 2.40 2.03 2b31A1 GLN 12 HG3 -1.38 0.01 -0.06 -0.04 2.39 0.92 2b31A1 GLN 12 HE21 -0.26 -0.14 -0.00 -0.04 6.97 6.53 2b31A1 GLN 12 HE22 -0.31 0.25 0.11 -0.04 7.69 7.69 2b31A1 TYR 13 H -0.13 0.17 -0.22 -0.55 8.29 7.55 2b31A1 TYR 13 HA 0.12 0.11 0.40 -0.75 4.56 4.44 2b31A1 TYR 13 HB2 0.15 0.10 0.03 -0.04 3.06 3.30 2b31A1 TYR 13 HB3 0.14 -0.00 0.12 -0.04 2.98 3.20 2b31A1 TYR 13 HD2 0.21 0.07 0.04 -0.04 7.15 7.43 2b31A1 TYR 13 HE2 0.33 -0.02 0.00 -0.04 6.85 7.12 2b31A1 ARG 14 H 0.10 0.14 -0.62 -0.55 8.46 7.53 2b31A1 ARG 14 HA 0.20 0.07 0.50 -0.75 4.34 4.36 2b31A1 ARG 14 HB2 0.12 0.16 -0.56 -0.04 1.90 1.58 2b31A1 ARG 14 HB3 0.23 -0.07 -0.15 -0.04 1.80 1.77 2b31A1 ARG 14 HG2 0.20 0.12 -0.03 -0.04 1.67 1.91 2b31A1 ARG 14 HG3 0.15 -0.08 -0.07 -0.04 1.67 1.63 2b31A1 ARG 14 HD2 0.06 0.22 0.00 -0.04 3.22 3.46 2b31A1 ARG 14 HD3 0.19 -0.11 -0.12 -0.04 3.22 3.14 2b31A1 GLU 15 H 0.22 0.12 0.16 -0.55 8.60 8.56 2b31A1 GLU 15 HA 0.18 0.20 0.64 -0.75 4.29 4.56 2b31A1 GLU 15 HB2 0.14 -0.05 0.10 -0.04 2.09 2.25 2b31A1 GLU 15 HB3 0.14 0.06 0.11 -0.04 1.99 2.26 2b31A1 GLU 15 HG2 0.16 0.04 0.17 -0.04 2.34 2.66 2b31A1 GLU 15 HG3 0.20 -0.09 -0.05 -0.04 2.34 2.36 2b31A1 GLY 16 H 0.16 0.14 0.17 -0.55 8.43 8.36 2b31A1 GLY 16 HA2 0.15 0.07 0.36 -0.51 4.01 4.08 2b31A1 GLY 16 HA3 0.28 -0.02 0.46 -0.51 4.01 4.23 2b31A1 ASP 17 H 0.15 0.10 0.19 -0.55 8.40 8.29 2b31A1 ASP 17 HA 0.00 0.13 0.38 -0.75 4.63 4.39 2b31A1 ASP 17 HB2 -0.09 -0.04 0.05 -0.04 2.71 2.58 2b31A1 ASP 17 HB3 -0.12 -0.02 0.05 -0.04 2.70 2.57 2b31A1 GLY 18 H -0.10 0.21 -0.27 -0.55 8.43 7.72 2b31A1 GLY 18 HA2 -0.28 -0.09 0.31 -0.51 4.01 3.43 2b31A1 GLY 18 HA3 0.06 -0.04 0.16 -0.51 4.01 3.69 2b31A1 SER 19 H 0.14 0.28 -0.74 -0.55 8.46 7.60 2b31A1 SER 19 HA 0.05 0.03 0.39 -0.75 4.49 4.21 2b31A1 SER 19 HB2 0.17 0.32 0.08 -0.04 3.95 4.48 2b31A1 SER 19 HB3 0.19 -0.05 0.01 -0.04 3.93 4.04 2b31A1 CYS 20 H -0.21 0.38 0.20 -0.55 8.50 8.32 2b31A1 CYS 20 HA -0.05 0.10 0.77 -0.75 4.58 4.65 2b31A1 CYS 20 HB2 -0.85 0.21 -0.18 -0.04 2.97 2.11 2b31A1 CYS 20 HB3 -0.46 -0.14 0.02 -0.04 2.97 2.35 2b31A1 PHE 21 H 0.16 0.22 0.13 -0.55 8.34 8.30 2b31A1 PHE 21 HA -0.01 0.23 0.91 -0.75 4.62 5.00 2b31A1 PHE 21 HB2 -0.03 0.00 0.05 -0.04 3.15 3.13 2b31A1 PHE 21 HB3 -0.06 -0.02 0.05 -0.04 3.06 2.99 2b31A1 PHE 21 HD2 -0.04 -0.03 -0.10 -0.04 7.28 7.07 2b31A1 PHE 21 HE2 -0.04 0.03 -0.03 -0.04 7.38 7.30 2b31A1 PHE 21 HZ -0.02 0.02 -0.03 -0.04 7.32 7.26 2b31A1 PRO 22 HA -0.49 0.03 0.26 -0.51 4.44 3.72 2b31A1 PRO 22 HB2 -0.09 0.05 -0.18 -0.04 2.28 2.02 2b31A1 PRO 22 HB3 -0.22 0.07 0.00 -0.04 2.02 1.83 2b31A1 PRO 22 HG2 -0.02 0.09 0.11 -0.04 2.03 2.18 2b31A1 PRO 22 HG3 -0.35 0.02 0.06 -0.04 2.03 1.71 2b31A1 PRO 22 HD2 0.14 0.11 0.19 -0.04 3.68 4.08 2b31A1 PRO 22 HD3 -0.02 0.17 0.22 -0.04 3.65 3.97 2b31A1 ASP 23 H 0.03 -0.04 -0.68 -0.55 8.40 7.16 2b31A1 ASP 23 HA -0.02 0.10 0.36 -0.75 4.63 4.33 2b31A1 ASP 23 HB2 0.06 -0.14 -0.05 -0.04 2.71 2.54 2b31A1 ASP 23 HB3 0.04 0.05 -0.08 -0.04 2.70 2.67 2b31A1 ALA 24 H 0.06 0.48 -0.08 -0.55 8.40 8.30 2b31A1 ALA 24 HA 0.10 0.13 0.43 -0.75 4.34 4.25 2b31A1 ALA 24 HB3 0.17 -0.02 0.06 -0.04 1.41 1.57 2b31A1 ILE 25 H 0.02 0.48 -0.48 -0.55 8.25 7.73 2b31A1 ILE 25 HA 0.27 -0.01 0.58 -0.75 4.18 4.26 2b31A1 ILE 25 HB -0.09 0.17 0.06 -0.04 1.89 1.99 2b31A1 ILE 25 HG12 0.02 -0.09 -0.15 -0.04 1.49 1.23 2b31A1 ILE 25 HG13 -0.06 -0.03 -0.17 -0.04 1.21 0.91 2b31A1 ILE 25 HG23 -0.16 -0.02 -0.28 -0.04 0.93 0.43 2b31A1 ILE 25 HD13 -0.32 -0.02 -0.08 -0.04 0.88 0.42 2b31A1 ASP 26 H 0.03 0.07 0.13 -0.55 8.40 8.09 2b31A1 ASP 26 HA 0.07 0.19 0.59 -0.75 4.63 4.72 2b31A1 ASP 26 HB2 0.17 0.08 0.09 -0.04 2.71 3.01 2b31A1 ASP 26 HB3 -0.02 -0.07 0.18 -0.04 2.70 2.75 2b31A1 PRO 27 HA -0.18 0.07 0.34 -0.51 4.44 4.16 2b31A1 PRO 27 HB2 -0.49 0.08 -0.01 -0.04 2.28 1.82 2b31A1 PRO 27 HB3 -0.20 0.03 0.15 -0.04 2.02 1.95 2b31A1 PRO 27 HG2 -0.20 -0.02 0.06 -0.04 2.03 1.83 2b31A1 PRO 27 HG3 -0.11 0.05 0.11 -0.04 2.03 2.03 2b31A1 PRO 27 HD2 0.04 0.01 0.29 -0.04 3.68 3.98 2b31A1 PRO 27 HD3 -0.04 0.39 0.33 -0.04 3.65 4.30 2b31A1 PHE 28 H 0.06 0.05 -0.26 -0.55 8.34 7.64 2b31A1 PHE 28 HA -0.04 0.20 0.48 -0.75 4.62 4.52 2b31A1 PHE 28 HB2 -0.01 -0.07 0.03 -0.04 3.15 3.06 2b31A1 PHE 28 HB3 -0.01 0.03 0.08 -0.04 3.06 3.11 2b31A1 PHE 28 HD2 -0.02 -0.01 -0.00 -0.04 7.28 7.21 2b31A1 PHE 28 HE2 -0.02 -0.03 0.00 -0.04 7.38 7.29 2b31A1 PHE 28 HZ -0.02 0.30 0.14 -0.04 7.32 7.70 2b31A1 LEU 29 H -0.02 0.24 -0.58 -0.55 8.37 7.47 2b31A1 LEU 29 HA 0.02 0.03 0.33 -0.75 4.35 3.97 2b31A1 LEU 29 HB2 -0.07 -0.09 0.07 -0.04 1.64 1.50 2b31A1 LEU 29 HB3 -0.16 0.12 0.18 -0.04 1.64 1.74 2b31A1 LEU 29 HG -0.15 -0.01 -0.23 -0.04 1.64 1.21 2b31A1 LEU 29 HD13 -0.03 0.00 -0.16 -0.04 0.93 0.70 2b31A1 LEU 29 HD23 -0.45 -0.04 -0.04 -0.04 0.89 0.33 2b31A1 CYS 30 H -0.11 0.05 -0.02 -0.55 8.50 7.88 2b31A1 CYS 30 HA -0.03 0.11 0.69 -0.75 4.58 4.60 2b31A1 CYS 30 HB2 -0.08 -0.00 -0.13 -0.04 2.97 2.72 2b31A1 CYS 30 HB3 -0.04 0.32 0.17 -0.04 2.97 3.38 2b31A1 THR 31 H 0.01 0.15 0.27 -0.55 8.28 8.16 2b31A1 THR 31 HA -0.09 0.22 0.66 -0.75 4.39 4.43 2b31A1 THR 31 HB -0.14 0.07 -0.02 -0.04 4.32 4.19 2b31A1 THR 31 HG23 0.02 0.05 0.06 -0.04 1.22 1.31 2b31A1 HIS 32 H 0.10 0.24 0.12 -0.55 8.41 8.33 2b31A1 HIS 32 HA -0.03 0.53 0.98 -0.75 4.63 5.35 2b31A1 HIS 32 HB2 -0.09 -0.17 -0.06 -0.04 3.26 2.90 2b31A1 HIS 32 HB3 0.01 -0.02 -0.21 -0.04 3.20 2.94 2b31A1 HIS 32 HD2 0.10 -0.02 -0.21 -0.04 6.97 6.80 2b31A1 HIS 32 HE1 -0.07 0.06 -0.12 -0.04 7.75 7.57 2b31A1 VAL 33 H 0.03 0.63 0.27 -0.55 8.24 8.62 2b31A1 VAL 33 HA -0.04 0.20 1.01 -0.75 4.13 4.55 2b31A1 VAL 33 HB -0.03 0.06 0.09 -0.04 2.12 2.21 2b31A1 VAL 33 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.71 2b31A1 VAL 33 HG23 -0.09 0.01 -0.20 -0.04 0.95 0.64 2b31A1 ILE 34 H -0.13 0.39 0.05 -0.55 8.25 8.01 2b31A1 ILE 34 HA 0.05 0.24 0.81 -0.75 4.18 4.53 2b31A1 ILE 34 HB -0.75 -0.12 -0.08 -0.04 1.89 0.91 2b31A1 ILE 34 HG12 0.03 0.06 -0.35 -0.04 1.49 1.19 2b31A1 ILE 34 HG13 -0.08 -0.02 -0.47 -0.04 1.21 0.59 2b31A1 ILE 34 HG23 0.04 -0.00 -0.42 -0.04 0.93 0.50 2b31A1 ILE 34 HD13 -0.14 -0.01 -0.31 -0.04 0.88 0.38 2b31A1 TYR 35 H 0.25 0.68 0.32 -0.55 8.29 8.98 2b31A1 TYR 35 HA 0.10 0.02 0.55 -0.75 4.56 4.47 2b31A1 TYR 35 HB2 0.26 0.10 0.11 -0.04 3.06 3.49 2b31A1 TYR 35 HB3 0.05 -0.02 0.18 -0.04 2.98 3.15 2b31A1 TYR 35 HD2 0.14 -0.02 -0.23 -0.04 7.15 7.00 2b31A1 TYR 35 HE2 0.23 0.01 -0.12 -0.04 6.85 6.93 2b31A1 SER 36 H -0.77 0.25 0.33 -0.55 8.46 7.71 2b31A1 SER 36 HA -0.35 0.10 1.02 -0.75 4.49 4.51 2b31A1 SER 36 HB2 -0.71 0.48 0.29 -0.04 3.95 3.98 2b31A1 SER 36 HB3 -0.81 -0.13 0.09 -0.04 3.93 3.04 2b31A1 PHE 37 H -0.13 0.16 0.25 -0.55 8.34 8.07 2b31A1 PHE 37 HA 0.11 0.12 0.59 -0.75 4.62 4.68 2b31A1 PHE 37 HB2 -0.28 -0.05 0.17 -0.04 3.15 2.95 2b31A1 PHE 37 HB3 -0.24 0.21 0.13 -0.04 3.06 3.12 2b31A1 PHE 37 HD2 0.11 0.04 -0.15 -0.04 7.28 7.25 2b31A1 PHE 37 HE2 0.31 -0.04 -0.16 -0.04 7.38 7.45 2b31A1 PHE 37 HZ 0.18 -0.03 -0.10 -0.04 7.32 7.33 2b31A1 ALA 38 H 0.34 0.66 0.42 -0.55 8.40 9.27 2b31A1 ALA 38 HA 0.43 0.04 0.74 -0.75 4.34 4.79 2b31A1 ALA 38 HB3 0.17 0.01 0.09 -0.04 1.41 1.64 2b31A1 ASN 39 H 0.25 0.77 0.29 -0.55 8.53 9.30 2b31A1 ASN 39 HA 0.46 0.10 0.85 -0.75 4.76 5.42 2b31A1 ASN 39 HB2 0.65 -0.02 -0.26 -0.04 2.88 3.21 2b31A1 ASN 39 HB3 0.15 0.19 -0.14 -0.04 2.79 2.95 2b31A1 ASN 39 HD21 -0.33 -0.03 0.02 -0.04 7.03 6.65 2b31A1 ASN 39 HD22 -0.26 0.07 -0.04 -0.04 7.74 7.47 2b31A1 ILE 40 H 0.19 0.22 0.15 -0.55 8.25 8.25 2b31A1 ILE 40 HA 0.04 0.43 0.88 -0.75 4.18 4.78 2b31A1 ILE 40 HB -0.00 -0.07 -0.01 -0.04 1.89 1.77 2b31A1 ILE 40 HG12 0.00 0.10 -0.25 -0.04 1.49 1.30 2b31A1 ILE 40 HG13 -0.06 -0.12 -0.67 -0.04 1.21 0.32 2b31A1 ILE 40 HG23 -0.14 -0.00 -0.29 -0.04 0.93 0.46 2b31A1 ILE 40 HD13 -0.78 -0.01 -0.18 -0.04 0.88 -0.14 2b31A1 SER 41 H 0.00 0.69 0.13 -0.55 8.46 8.73 2b31A1 SER 41 HA -0.07 0.02 0.61 -0.75 4.49 4.30 2b31A1 SER 41 HB2 -0.05 -0.01 0.02 -0.04 3.95 3.87 2b31A1 SER 41 HB3 -0.06 0.09 -0.17 -0.04 3.93 3.75 2b31A1 ASN 42 H -0.05 0.17 0.13 -0.55 8.53 8.23 2b31A1 ASN 42 HA -0.03 0.03 0.32 -0.75 4.76 4.33 2b31A1 ASN 42 HB2 -0.00 0.23 -0.14 -0.04 2.88 2.93 2b31A1 ASN 42 HB3 0.00 0.04 0.26 -0.04 2.79 3.05 2b31A1 ASN 42 HD21 -0.02 -0.00 0.02 -0.04 7.03 6.99 2b31A1 ASN 42 HD22 -0.01 0.02 0.06 -0.04 7.74 7.77 2b31A1 ASN 43 H -0.04 -0.05 -0.31 -0.55 8.53 7.58 2b31A1 ASN 43 HA -0.04 -0.05 0.15 -0.75 4.76 4.08 2b31A1 ASN 43 HB2 0.01 0.23 -0.14 -0.04 2.88 2.93 2b31A1 ASN 43 HB3 0.04 0.07 0.20 -0.04 2.79 3.05 2b31A1 ASN 43 HD21 -0.04 -0.04 -0.01 -0.04 7.03 6.90 2b31A1 ASN 43 HD22 -0.01 0.05 -0.01 -0.04 7.74 7.73 2b31A1 GLU 44 H 0.04 0.22 -0.43 -0.55 8.60 7.89 2b31A1 GLU 44 HA 0.16 0.23 0.96 -0.75 4.29 4.87 2b31A1 GLU 44 HB2 0.03 0.04 -0.00 -0.04 2.09 2.12 2b31A1 GLU 44 HB3 0.03 0.03 0.12 -0.04 1.99 2.13 2b31A1 GLU 44 HG2 0.05 0.07 -0.30 -0.04 2.34 2.13 2b31A1 GLU 44 HG3 0.04 0.10 -0.20 -0.04 2.34 2.25 2b31A1 ILE 45 H -0.02 0.17 0.12 -0.55 8.25 7.96 2b31A1 ILE 45 HA 0.08 0.20 0.75 -0.75 4.18 4.46 2b31A1 ILE 45 HB 0.04 -0.03 0.07 -0.04 1.89 1.93 2b31A1 ILE 45 HG12 -0.65 0.02 -0.15 -0.04 1.49 0.66 2b31A1 ILE 45 HG13 -0.06 0.04 0.13 -0.04 1.21 1.28 2b31A1 ILE 45 HG23 -0.27 0.01 -0.03 -0.04 0.93 0.59 2b31A1 ILE 45 HD13 -0.08 -0.02 -0.07 -0.04 0.88 0.66 2b31A1 ASP 46 H -0.09 0.49 0.35 -0.55 8.40 8.59 2b31A1 ASP 46 HA -0.18 0.09 0.58 -0.75 4.63 4.37 2b31A1 ASP 46 HB2 -0.01 0.15 -0.51 -0.04 2.71 2.30 2b31A1 ASP 46 HB3 0.03 -0.03 -0.24 -0.04 2.70 2.42 2b31A1 THR 47 H 0.21 0.12 0.11 -0.55 8.28 8.17 2b31A1 THR 47 HA 0.35 0.08 0.56 -0.75 4.39 4.63 2b31A1 THR 47 HB 0.15 -0.05 0.11 -0.04 4.32 4.48 2b31A1 THR 47 HG23 0.17 0.00 0.02 -0.04 1.22 1.37 2b31A1 TRP 48 H 0.37 -0.02 0.19 -0.55 7.97 7.96 2b31A1 TRP 48 HA 0.15 0.20 0.81 -0.75 4.62 5.03 2b31A1 TRP 48 HB2 0.23 0.09 -0.13 -0.04 3.23 3.38 2b31A1 TRP 48 HB3 0.25 -0.07 0.17 -0.04 3.23 3.54 2b31A1 TRP 48 HD1 0.22 -0.07 -0.41 -0.04 7.22 6.92 2b31A1 TRP 48 HE1 0.13 -0.03 -0.03 -0.04 10.20 10.22 2b31A1 TRP 48 HE3 0.23 0.06 -0.46 -0.04 7.59 7.38 2b31A1 TRP 48 HZ2 0.04 -0.01 0.00 -0.04 7.44 7.43 2b31A1 TRP 48 HZ3 0.35 -0.03 0.02 -0.04 7.13 7.43 2b31A1 TRP 48 HH2 0.08 0.10 -0.03 -0.04 7.19 7.29 2b31A1 GLU 49 H 0.42 0.04 0.19 -0.55 8.60 8.71 2b31A1 GLU 49 HA 0.46 0.21 0.74 -0.75 4.29 4.95 2b31A1 GLU 49 HB2 0.13 -0.07 0.01 -0.04 2.09 2.12 2b31A1 GLU 49 HB3 0.27 -0.01 0.09 -0.04 1.99 2.29 2b31A1 GLU 49 HG2 0.38 -0.00 0.03 -0.04 2.34 2.71 2b31A1 GLU 49 HG3 0.21 0.07 -0.04 -0.04 2.34 2.54 2b31A1 TRP 50 H 0.61 0.19 0.15 -0.55 7.97 8.37 2b31A1 TRP 50 HA 0.09 0.13 0.35 -0.75 4.62 4.43 2b31A1 TRP 50 HB2 0.08 0.05 0.07 -0.04 3.23 3.39 2b31A1 TRP 50 HB3 0.09 0.05 0.14 -0.04 3.23 3.48 2b31A1 TRP 50 HD1 0.22 -0.00 0.12 -0.04 7.22 7.52 2b31A1 TRP 50 HE1 0.31 0.05 0.02 -0.04 10.20 10.53 2b31A1 TRP 50 HE3 0.06 0.01 -0.13 -0.04 7.59 7.49 2b31A1 TRP 50 HZ2 0.15 0.03 -0.00 -0.04 7.44 7.58 2b31A1 TRP 50 HZ3 0.06 0.03 -0.03 -0.04 7.13 7.14 2b31A1 TRP 50 HH2 0.08 0.03 -0.01 -0.04 7.19 7.25 2b31A1 ASN 51 H -0.81 0.07 -0.21 -0.55 8.53 7.03 2b31A1 ASN 51 HA -0.38 0.23 0.75 -0.75 4.76 4.61 2b31A1 ASN 51 HB2 -0.62 -0.00 0.19 -0.04 2.88 2.41 2b31A1 ASN 51 HB3 -2.05 0.07 0.03 -0.04 2.79 0.80 2b31A1 ASN 51 HD21 -0.24 0.05 0.01 -0.04 7.03 6.81 2b31A1 ASN 51 HD22 -0.29 0.03 0.04 -0.04 7.74 7.48 2b31A1 ASP 52 H -0.15 0.47 -0.37 -0.55 8.40 7.81 2b31A1 ASP 52 HA -0.24 0.06 0.41 -0.75 4.63 4.11 2b31A1 ASP 52 HB2 -0.21 0.10 0.16 -0.04 2.71 2.72 2b31A1 ASP 52 HB3 -1.00 0.09 -0.02 -0.04 2.70 1.72 2b31A1 VAL 53 H -0.32 0.19 -0.05 -0.55 8.24 7.52 2b31A1 VAL 53 HA -0.46 0.12 0.39 -0.75 4.13 3.43 2b31A1 VAL 53 HB -0.00 0.10 0.01 -0.04 2.12 2.19 2b31A1 VAL 53 HG13 -0.12 0.01 0.04 -0.04 0.97 0.87 2b31A1 VAL 53 HG23 -0.05 0.01 -0.02 -0.04 0.95 0.85 2b31A1 THR 54 H -0.19 0.06 -0.44 -0.55 8.28 7.16 2b31A1 THR 54 HA -0.06 0.13 0.40 -0.75 4.39 4.11 2b31A1 THR 54 HB -0.17 0.09 0.17 -0.04 4.32 4.36 2b31A1 THR 54 HG23 -0.07 0.00 -0.14 -0.04 1.22 0.98 2b31A1 LEU 55 H -0.14 0.42 0.03 -0.55 8.37 8.13 2b31A1 LEU 55 HA 0.00 -0.01 0.45 -0.75 4.35 4.04 2b31A1 LEU 55 HB2 0.03 0.04 0.13 -0.04 1.64 1.79 2b31A1 LEU 55 HB3 0.14 -0.05 0.09 -0.04 1.64 1.78 2b31A1 LEU 55 HG -0.09 0.20 0.13 -0.04 1.64 1.84 2b31A1 LEU 55 HD13 -0.04 -0.02 0.04 -0.04 0.93 0.87 2b31A1 LEU 55 HD23 0.15 -0.02 0.02 -0.04 0.89 1.01 2b31A1 TYR 56 H -0.13 0.79 -0.19 -0.55 8.29 8.21 2b31A1 TYR 56 HA -0.29 -0.06 0.40 -0.75 4.56 3.86 2b31A1 TYR 56 HB2 -0.18 0.12 0.19 -0.04 3.06 3.15 2b31A1 TYR 56 HB3 -0.16 0.15 0.00 -0.04 2.98 2.93 2b31A1 TYR 56 HD2 -0.82 -0.00 -0.04 -0.04 7.15 6.25 2b31A1 TYR 56 HE2 -0.34 -0.03 -0.10 -0.04 6.85 6.35 2b31A1 ASP 57 H 0.00 0.40 -0.29 -0.55 8.40 7.97 2b31A1 ASP 57 HA -0.07 0.11 0.38 -0.75 4.63 4.29 2b31A1 ASP 57 HB2 -0.01 0.08 0.17 -0.04 2.71 2.92 2b31A1 ASP 57 HB3 -0.03 0.11 0.17 -0.04 2.70 2.91 2b31A1 THR 58 H -0.04 0.30 -0.12 -0.55 8.28 7.87 2b31A1 THR 58 HA -0.05 0.07 0.38 -0.75 4.39 4.04 2b31A1 THR 58 HB -0.03 0.02 0.14 -0.04 4.32 4.40 2b31A1 THR 58 HG23 -0.03 -0.02 -0.15 -0.04 1.22 0.97 2b31A1 LEU 59 H -0.07 0.53 -0.07 -0.55 8.37 8.22 2b31A1 LEU 59 HA -0.12 0.02 0.46 -0.75 4.35 3.95 2b31A1 LEU 59 HB2 -0.04 -0.10 0.12 -0.04 1.64 1.57 2b31A1 LEU 59 HB3 -0.10 0.21 0.17 -0.04 1.64 1.88 2b31A1 LEU 59 HG -0.09 0.08 -0.22 -0.04 1.64 1.37 2b31A1 LEU 59 HD13 -0.14 -0.03 -0.02 -0.04 0.93 0.71 2b31A1 LEU 59 HD23 0.23 -0.01 -0.04 -0.04 0.89 1.02 2b31A1 ASN 60 H -0.18 0.59 -0.11 -0.55 8.53 8.28 2b31A1 ASN 60 HA -0.20 0.03 0.45 -0.75 4.76 4.29 2b31A1 ASN 60 HB2 -0.23 0.08 0.12 -0.04 2.88 2.80 2b31A1 ASN 60 HB3 -0.23 0.01 0.15 -0.04 2.79 2.67 2b31A1 ASN 60 HD21 -1.91 -0.25 -0.20 -0.04 7.03 4.63 2b31A1 ASN 60 HD22 -0.61 0.24 0.04 -0.04 7.74 7.37 2b31A1 THR 61 H -0.11 0.26 -0.76 -0.55 8.28 7.12 2b31A1 THR 61 HA -0.09 0.23 0.89 -0.75 4.39 4.67 2b31A1 THR 61 HB -0.06 -0.10 0.09 -0.04 4.32 4.21 2b31A1 THR 61 HG23 -0.06 0.13 0.01 -0.04 1.22 1.25 2b31A1 LEU 62 H -0.11 0.46 -0.12 -0.55 8.37 8.05 2b31A1 LEU 62 HA -0.11 0.02 0.45 -0.75 4.35 3.96 2b31A1 LEU 62 HB2 -0.14 0.12 0.07 -0.04 1.64 1.65 2b31A1 LEU 62 HB3 -0.15 -0.08 0.09 -0.04 1.64 1.46 2b31A1 LEU 62 HG -0.11 0.17 0.23 -0.04 1.64 1.89 2b31A1 LEU 62 HD13 -0.12 -0.01 -0.02 -0.04 0.93 0.74 2b31A1 LEU 62 HD23 -0.08 -0.02 0.03 -0.04 0.89 0.78 2b31A1 LYS 63 H -0.12 0.20 -0.61 -0.55 8.42 7.33 2b31A1 LYS 63 HA -0.14 0.31 0.43 -0.75 4.32 4.16 2b31A1 LYS 63 HB2 -0.11 0.16 -0.01 -0.04 1.87 1.86 2b31A1 LYS 63 HB3 -0.10 -0.00 0.08 -0.04 1.79 1.73 2b31A1 LYS 63 HG2 -0.11 0.41 0.06 -0.04 1.46 1.78 2b31A1 LYS 63 HG3 -0.13 -0.18 -0.10 -0.04 1.46 1.01 2b31A1 LYS 63 HD2 -0.11 -0.19 -0.01 -0.04 1.69 1.34 2b31A1 LYS 63 HD3 -0.15 -0.02 0.06 -0.04 1.68 1.53 2b31A1 LYS 63 HE2 -0.10 -0.01 0.06 -0.04 2.99 2.90 2b31A1 LYS 63 HE3 -0.09 0.07 0.10 -0.04 2.99 3.04 2b31A1 ASN 64 H -0.09 0.46 -0.90 -0.55 8.53 7.45 2b31A1 ASN 64 HA -0.06 0.15 0.75 -0.75 4.76 4.86 2b31A1 ASN 64 HB2 -0.06 0.40 0.19 -0.04 2.88 3.36 2b31A1 ASN 64 HB3 -0.04 -0.11 0.01 -0.04 2.79 2.61 2b31A1 ASN 64 HD21 -0.05 -0.04 0.02 -0.04 7.03 6.92 2b31A1 ASN 64 HD22 -0.04 -0.04 0.05 -0.04 7.74 7.66 2b31A1 ARG 65 H -0.11 0.34 -0.03 -0.55 8.46 8.11 2b31A1 ARG 65 HA 0.02 0.12 0.78 -0.75 4.34 4.50 2b31A1 ARG 65 HB2 -0.11 0.07 0.18 -0.04 1.90 2.00 2b31A1 ARG 65 HB3 0.01 -0.06 0.04 -0.04 1.80 1.75 2b31A1 ARG 65 HG2 0.04 -0.00 0.04 -0.04 1.67 1.70 2b31A1 ARG 65 HG3 -0.02 -0.00 -0.05 -0.04 1.67 1.56 2b31A1 ARG 65 HD2 0.06 -0.04 0.04 -0.04 3.22 3.24 2b31A1 ARG 65 HD3 0.02 -0.04 0.01 -0.04 3.22 3.18 2b31A1 ASN 66 H -0.22 0.45 -0.04 -0.55 8.53 8.17 2b31A1 ASN 66 HA -0.18 0.17 0.82 -0.75 4.76 4.82 2b31A1 ASN 66 HB2 -1.56 -0.07 -0.23 -0.04 2.88 0.98 2b31A1 ASN 66 HB3 -0.49 0.06 0.08 -0.04 2.79 2.41 2b31A1 ASN 66 HD21 -0.14 0.02 -0.05 -0.04 7.03 6.82 2b31A1 ASN 66 HD22 -0.42 0.49 -0.08 -0.04 7.74 7.69 2b31A1 PRO 67 HA -0.07 0.29 0.48 -0.51 4.44 4.63 2b31A1 PRO 67 HB2 -0.02 0.01 0.02 -0.04 2.28 2.24 2b31A1 PRO 67 HB3 -0.02 0.06 0.05 -0.04 2.02 2.07 2b31A1 PRO 67 HG2 0.01 -0.02 0.03 -0.04 2.03 2.01 2b31A1 PRO 67 HG3 0.02 0.02 0.02 -0.04 2.03 2.05 2b31A1 PRO 67 HD2 0.07 0.05 0.16 -0.04 3.68 3.92 2b31A1 PRO 67 HD3 0.02 0.21 -0.10 -0.04 3.65 3.75 2b31A1 LYS 68 H -0.03 0.04 -0.19 -0.55 8.42 7.69 2b31A1 LYS 68 HA -0.04 0.04 0.38 -0.75 4.32 3.94 2b31A1 LYS 68 HB2 -0.02 -0.03 0.02 -0.04 1.87 1.81 2b31A1 LYS 68 HB3 -0.04 0.03 -0.03 -0.04 1.79 1.71 2b31A1 LYS 68 HG2 0.02 -0.05 0.02 -0.04 1.46 1.41 2b31A1 LYS 68 HG3 0.03 -0.00 0.01 -0.04 1.46 1.46 2b31A1 LYS 68 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 2b31A1 LYS 68 HD3 -0.02 0.04 0.04 -0.04 1.68 1.70 2b31A1 LYS 68 HE2 -0.02 0.07 -0.02 -0.04 2.99 2.98 2b31A1 LYS 68 HE3 -0.00 -0.04 -0.06 -0.04 2.99 2.85 2b31A1 LEU 69 H -0.14 0.09 -0.47 -0.55 8.37 7.30 2b31A1 LEU 69 HA -0.16 0.09 0.38 -0.75 4.35 3.91 2b31A1 LEU 69 HB2 -0.21 -0.04 0.07 -0.04 1.64 1.42 2b31A1 LEU 69 HB3 -0.16 0.02 0.01 -0.04 1.64 1.47 2b31A1 LEU 69 HG -0.19 0.00 -0.05 -0.04 1.64 1.37 2b31A1 LEU 69 HD13 -0.13 -0.06 -0.33 -0.04 0.93 0.38 2b31A1 LEU 69 HD23 -0.14 -0.01 -0.11 -0.04 0.89 0.59 2b31A1 LYS 70 H -0.21 0.48 0.35 -0.55 8.42 8.48 2b31A1 LYS 70 HA -0.08 0.18 0.90 -0.75 4.32 4.57 2b31A1 LYS 70 HB2 -0.37 -0.07 0.13 -0.04 1.87 1.52 2b31A1 LYS 70 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.70 2b31A1 LYS 70 HG2 -0.15 0.26 -0.20 -0.04 1.46 1.33 2b31A1 LYS 70 HG3 -0.27 -0.06 0.01 -0.04 1.46 1.09 2b31A1 LYS 70 HD2 0.01 -0.07 -0.00 -0.04 1.69 1.59 2b31A1 LYS 70 HD3 -0.02 -0.02 0.05 -0.04 1.68 1.65 2b31A1 LYS 70 HE2 -0.06 0.17 -0.04 -0.04 2.99 3.02 2b31A1 LYS 70 HE3 -0.03 -0.06 -0.00 -0.04 2.99 2.86 2b31A1 THR 71 H -0.00 0.24 0.24 -0.55 8.28 8.21 2b31A1 THR 71 HA 0.07 0.18 1.17 -0.75 4.39 5.06 2b31A1 THR 71 HB 0.12 -0.01 0.13 -0.04 4.32 4.52 2b31A1 THR 71 HG23 -0.08 0.00 -0.18 -0.04 1.22 0.92 2b31A1 LEU 72 H 0.19 0.48 0.33 -0.55 8.37 8.82 2b31A1 LEU 72 HA 0.21 0.24 0.87 -0.75 4.35 4.91 2b31A1 LEU 72 HB2 0.12 -0.12 -0.23 -0.04 1.64 1.37 2b31A1 LEU 72 HB3 0.09 0.02 -0.33 -0.04 1.64 1.39 2b31A1 LEU 72 HG 0.16 0.07 -0.41 -0.04 1.64 1.43 2b31A1 LEU 72 HD13 0.28 -0.04 -0.54 -0.04 0.93 0.59 2b31A1 LEU 72 HD23 0.13 0.01 -0.44 -0.04 0.89 0.54 2b31A1 LEU 73 H -0.12 0.64 0.38 -0.55 8.37 8.72 2b31A1 LEU 73 HA -0.23 0.13 0.98 -0.75 4.35 4.47 2b31A1 LEU 73 HB2 -1.79 0.05 -0.01 -0.04 1.64 -0.15 2b31A1 LEU 73 HB3 -0.39 0.03 0.10 -0.04 1.64 1.34 2b31A1 LEU 73 HG -0.04 0.00 -0.21 -0.04 1.64 1.35 2b31A1 LEU 73 HD13 -0.08 0.00 -0.05 -0.04 0.93 0.77 2b31A1 LEU 73 HD23 -0.13 0.01 -0.09 -0.04 0.89 0.63 2b31A1 SER 74 H 0.12 0.38 0.24 -0.55 8.46 8.65 2b31A1 SER 74 HA 0.19 0.28 1.10 -0.75 4.49 5.31 2b31A1 SER 74 HB2 0.30 0.02 -0.19 -0.04 3.95 4.05 2b31A1 SER 74 HB3 0.29 -0.18 0.06 -0.04 3.93 4.06 2b31A1 VAL 75 H 0.23 0.74 0.37 -0.55 8.24 9.03 2b31A1 VAL 75 HA 0.19 0.17 1.07 -0.75 4.13 4.80 2b31A1 VAL 75 HB 0.27 -0.05 0.09 -0.04 2.12 2.39 2b31A1 VAL 75 HG13 -0.08 0.02 -0.24 -0.04 0.97 0.62 2b31A1 VAL 75 HG23 0.20 0.03 -0.15 -0.04 0.95 0.99 2b31A1 GLY 76 H -0.14 0.41 0.16 -0.55 8.43 8.31 2b31A1 GLY 76 HA2 -0.97 0.04 0.27 -0.51 4.01 2.84 2b31A1 GLY 76 HA3 -0.12 0.16 0.86 -0.51 4.01 4.40 2b31A1 GLY 77 H -0.25 0.60 0.26 -0.55 8.43 8.49 2b31A1 GLY 77 HA2 -0.57 -0.02 0.32 -0.51 4.01 3.23 2b31A1 GLY 77 HA3 -1.37 0.16 0.78 -0.51 4.01 3.07 2b31A1 TRP 78 H 0.06 0.10 0.11 -0.55 7.97 7.68 2b31A1 TRP 78 HA -0.15 0.14 0.42 -0.75 4.62 4.27 2b31A1 TRP 78 HB2 -0.16 -0.02 0.12 -0.04 3.23 3.12 2b31A1 TRP 78 HB3 -0.13 -0.03 0.11 -0.04 3.23 3.15 2b31A1 TRP 78 HD1 -0.07 0.00 -0.13 -0.04 7.22 6.98 2b31A1 TRP 78 HE1 -0.01 0.02 -0.04 -0.04 10.20 10.13 2b31A1 TRP 78 HE3 -0.30 -0.06 -0.01 -0.04 7.59 7.17 2b31A1 TRP 78 HZ2 0.04 0.01 -0.01 -0.04 7.44 7.44 2b31A1 TRP 78 HZ3 -0.23 -0.02 -0.07 -0.04 7.13 6.77 2b31A1 TRP 78 HH2 0.21 -0.01 -0.01 -0.04 7.19 7.34 2b31A1 ASN 79 H 0.03 0.04 -0.11 -0.55 8.53 7.95 2b31A1 ASN 79 HA -0.09 0.10 0.36 -0.75 4.76 4.38 2b31A1 ASN 79 HB2 -0.06 -0.04 0.05 -0.04 2.88 2.79 2b31A1 ASN 79 HB3 0.07 0.04 0.18 -0.04 2.79 3.03 2b31A1 ASN 79 HD21 -0.02 0.02 0.01 -0.04 7.03 7.01 2b31A1 ASN 79 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 2b31A1 PHE 80 H -0.05 0.53 -1.13 -0.55 8.34 7.14 2b31A1 PHE 80 HA 0.02 0.08 0.72 -0.75 4.62 4.69 2b31A1 PHE 80 HB2 0.02 0.07 -0.25 -0.04 3.15 2.95 2b31A1 PHE 80 HB3 -0.12 0.10 -0.15 -0.04 3.06 2.84 2b31A1 PHE 80 HD2 0.12 0.07 -0.15 -0.04 7.28 7.28 2b31A1 PHE 80 HE2 -0.34 -0.14 -0.02 -0.04 7.38 6.84 2b31A1 PHE 80 HZ -0.56 0.00 -0.12 -0.04 7.32 6.60 2b31A1 GLY 81 H -0.35 0.11 0.04 -0.55 8.43 7.68 2b31A1 GLY 81 HA2 -0.21 0.18 0.37 -0.51 4.01 3.84 2b31A1 GLY 81 HA3 -0.21 -0.05 0.36 -0.51 4.01 3.60 2b31A1 PRO 82 HA 0.06 0.05 0.66 -0.51 4.44 4.70 2b31A1 PRO 82 HB2 0.31 -0.00 0.01 -0.04 2.28 2.55 2b31A1 PRO 82 HB3 0.26 0.23 0.05 -0.04 2.02 2.52 2b31A1 PRO 82 HG2 -0.01 -0.12 0.17 -0.04 2.03 2.03 2b31A1 PRO 82 HG3 -0.04 0.15 0.15 -0.04 2.03 2.25 2b31A1 PRO 82 HD2 -0.19 0.04 0.31 -0.04 3.68 3.80 2b31A1 PRO 82 HD3 -0.20 0.34 0.24 -0.04 3.65 3.99 2b31A1 GLU 83 H -0.04 0.21 -0.03 -0.55 8.60 8.18 2b31A1 GLU 83 HA 0.02 0.07 0.29 -0.75 4.29 3.91 2b31A1 GLU 83 HB2 -0.08 0.05 -0.15 -0.04 2.09 1.87 2b31A1 GLU 83 HB3 -0.03 0.05 0.05 -0.04 1.99 2.02 2b31A1 GLU 83 HG2 -0.05 0.07 0.02 -0.04 2.34 2.33 2b31A1 GLU 83 HG3 -0.03 0.02 0.07 -0.04 2.34 2.36 2b31A1 ARG 84 H -0.15 0.07 -0.76 -0.55 8.46 7.07 2b31A1 ARG 84 HA -0.19 0.09 0.39 -0.75 4.34 3.88 2b31A1 ARG 84 HB2 -0.44 0.27 0.03 -0.04 1.90 1.71 2b31A1 ARG 84 HB3 -0.40 0.02 -0.05 -0.04 1.80 1.33 2b31A1 ARG 84 HG2 -0.27 0.02 -0.04 -0.04 1.67 1.34 2b31A1 ARG 84 HG3 -0.31 -0.12 -0.04 -0.04 1.67 1.17 2b31A1 ARG 84 HD2 -0.41 0.00 0.02 -0.04 3.22 2.80 2b31A1 ARG 84 HD3 -0.90 -0.02 0.04 -0.04 3.22 2.30 2b31A1 PHE 85 H -0.08 0.25 -0.09 -0.55 8.34 7.86 2b31A1 PHE 85 HA -0.47 0.05 0.36 -0.75 4.62 3.80 2b31A1 PHE 85 HB2 -0.97 0.04 0.18 -0.04 3.15 2.35 2b31A1 PHE 85 HB3 -2.72 0.01 -0.09 -0.04 3.06 0.21 2b31A1 PHE 85 HD2 -0.60 0.02 -0.02 -0.04 7.28 6.64 2b31A1 PHE 85 HE2 -0.41 0.03 -0.14 -0.04 7.38 6.82 2b31A1 PHE 85 HZ -0.18 0.05 -0.13 -0.04 7.32 7.02 2b31A1 SER 86 H -0.22 0.90 -0.10 -0.55 8.46 8.50 2b31A1 SER 86 HA 0.13 -0.03 0.28 -0.75 4.49 4.12 2b31A1 SER 86 HB2 0.35 -0.02 -0.00 -0.04 3.95 4.24 2b31A1 SER 86 HB3 0.07 0.07 0.05 -0.04 3.93 4.07 2b31A1 LYS 87 H -0.11 0.41 -0.48 -0.55 8.42 7.69 2b31A1 LYS 87 HA -0.05 0.04 0.55 -0.75 4.32 4.11 2b31A1 LYS 87 HB2 -0.05 -0.05 0.06 -0.04 1.87 1.79 2b31A1 LYS 87 HB3 -0.10 0.23 0.16 -0.04 1.79 2.05 2b31A1 LYS 87 HG2 -0.10 0.03 -0.26 -0.04 1.46 1.08 2b31A1 LYS 87 HG3 -0.07 -0.05 0.02 -0.04 1.46 1.33 2b31A1 LYS 87 HD2 -0.11 -0.01 -0.03 -0.04 1.69 1.51 2b31A1 LYS 87 HD3 -0.07 -0.03 -0.03 -0.04 1.68 1.50 2b31A1 LYS 87 HE2 -0.07 0.09 -0.02 -0.04 2.99 2.95 2b31A1 LYS 87 HE3 -0.07 -0.04 -0.04 -0.04 2.99 2.80 2b31A1 ILE 88 H -0.18 0.48 -0.15 -0.55 8.25 7.85 2b31A1 ILE 88 HA -0.12 0.05 0.49 -0.75 4.18 3.85 2b31A1 ILE 88 HB -0.26 0.07 0.02 -0.04 1.89 1.68 2b31A1 ILE 88 HG12 -0.26 0.24 0.09 -0.04 1.49 1.51 2b31A1 ILE 88 HG13 -0.49 -0.07 -0.05 -0.04 1.21 0.56 2b31A1 ILE 88 HG23 -0.24 -0.02 -0.12 -0.04 0.93 0.51 2b31A1 ILE 88 HD13 -0.22 -0.02 -0.07 -0.04 0.88 0.52 2b31A1 ALA 89 H -0.09 0.41 -0.10 -0.55 8.40 8.07 2b31A1 ALA 89 HA 0.03 0.12 0.43 -0.75 4.34 4.16 2b31A1 ALA 89 HB3 0.18 0.01 -0.04 -0.04 1.41 1.52 2b31A1 SER 90 H -0.08 0.24 -0.34 -0.55 8.46 7.73 2b31A1 SER 90 HA -0.71 0.14 0.72 -0.75 4.49 3.88 2b31A1 SER 90 HB2 -0.25 -0.05 0.13 -0.04 3.95 3.74 2b31A1 SER 90 HB3 -0.30 -0.02 0.10 -0.04 3.93 3.67 2b31A1 LYS 91 H -0.09 0.30 -0.48 -0.55 8.42 7.59 2b31A1 LYS 91 HA -0.06 0.18 0.84 -0.75 4.32 4.52 2b31A1 LYS 91 HB2 -0.05 0.05 0.23 -0.04 1.87 2.06 2b31A1 LYS 91 HB3 -0.03 -0.11 0.11 -0.04 1.79 1.71 2b31A1 LYS 91 HG2 -0.04 0.02 -0.01 -0.04 1.46 1.39 2b31A1 LYS 91 HG3 -0.06 0.05 -0.12 -0.04 1.46 1.29 2b31A1 LYS 91 HD2 -0.05 0.13 0.07 -0.04 1.69 1.80 2b31A1 LYS 91 HD3 -0.03 -0.07 0.05 -0.04 1.68 1.58 2b31A1 LYS 91 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.91 2b31A1 LYS 91 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.91 2b31A1 THR 92 H -0.03 0.27 -0.01 -0.55 8.28 7.95 2b31A1 THR 92 HA 0.00 0.10 0.22 -0.75 4.39 3.96 2b31A1 THR 92 HB 0.01 0.04 0.08 -0.04 4.32 4.41 2b31A1 THR 92 HG23 0.00 0.02 0.06 -0.04 1.22 1.26 2b31A1 GLN 93 H -0.01 0.03 -0.49 -0.55 8.47 7.46 2b31A1 GLN 93 HA 0.01 0.11 0.48 -0.75 4.36 4.20 2b31A1 GLN 93 HB2 0.00 0.05 0.07 -0.04 2.15 2.22 2b31A1 GLN 93 HB3 -0.01 -0.04 0.08 -0.04 2.02 2.01 2b31A1 GLN 93 HG2 -0.00 0.12 -0.44 -0.04 2.40 2.03 2b31A1 GLN 93 HG3 -0.00 0.03 -0.08 -0.04 2.39 2.29 2b31A1 GLN 93 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 2b31A1 GLN 93 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.66 2b31A1 SER 94 H -0.01 0.23 0.06 -0.55 8.46 8.19 2b31A1 SER 94 HA 0.01 0.07 0.48 -0.75 4.49 4.29 2b31A1 SER 94 HB2 -0.04 -0.04 0.14 -0.04 3.95 3.97 2b31A1 SER 94 HB3 -0.03 -0.05 0.12 -0.04 3.93 3.93 2b31A1 ARG 95 H 0.01 0.35 -0.34 -0.55 8.46 7.93 2b31A1 ARG 95 HA 0.08 0.06 0.44 -0.75 4.34 4.16 2b31A1 ARG 95 HB2 0.02 0.13 -0.00 -0.04 1.90 2.00 2b31A1 ARG 95 HB3 0.03 -0.06 0.02 -0.04 1.80 1.75 2b31A1 ARG 95 HG2 0.07 0.01 -0.33 -0.04 1.67 1.38 2b31A1 ARG 95 HG3 0.12 -0.06 -0.06 -0.04 1.67 1.63 2b31A1 ARG 95 HD2 0.09 -0.07 -0.11 -0.04 3.22 3.10 2b31A1 ARG 95 HD3 0.07 0.16 0.01 -0.04 3.22 3.41 2b31A1 ARG 96 H 0.04 0.67 0.04 -0.55 8.46 8.66 2b31A1 ARG 96 HA 0.04 0.01 0.41 -0.75 4.34 4.04 2b31A1 ARG 96 HB2 0.02 0.10 0.21 -0.04 1.90 2.19 2b31A1 ARG 96 HB3 0.02 0.06 0.12 -0.04 1.80 1.96 2b31A1 ARG 96 HG2 0.02 -0.02 0.09 -0.04 1.67 1.72 2b31A1 ARG 96 HG3 0.02 -0.02 0.06 -0.04 1.67 1.68 2b31A1 ARG 96 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.19 2b31A1 ARG 96 HD3 0.01 -0.03 0.00 -0.04 3.22 3.17 2b31A1 THR 97 H 0.05 0.27 -0.52 -0.55 8.28 7.54 2b31A1 THR 97 HA 0.04 0.03 0.44 -0.75 4.39 4.14 2b31A1 THR 97 HB 0.05 0.11 0.13 -0.04 4.32 4.57 2b31A1 THR 97 HG23 0.04 0.01 -0.15 -0.04 1.22 1.08 2b31A1 PHE 98 H 0.19 0.33 -0.08 -0.55 8.34 8.23 2b31A1 PHE 98 HA -0.01 0.17 0.65 -0.75 4.62 4.67 2b31A1 PHE 98 HB2 -0.03 0.06 0.17 -0.04 3.15 3.30 2b31A1 PHE 98 HB3 -0.01 0.10 0.23 -0.04 3.06 3.34 2b31A1 PHE 98 HD2 -0.01 0.03 -0.16 -0.04 7.28 7.10 2b31A1 PHE 98 HE2 0.01 -0.02 -0.14 -0.04 7.38 7.19 2b31A1 PHE 98 HZ 0.02 -0.05 -0.12 -0.04 7.32 7.13 2b31A1 ILE 99 H 0.09 0.52 -0.12 -0.55 8.25 8.19 2b31A1 ILE 99 HA -0.26 -0.02 0.38 -0.75 4.18 3.53 2b31A1 ILE 99 HB 0.01 0.09 0.14 -0.04 1.89 2.09 2b31A1 ILE 99 HG12 0.02 -0.05 0.01 -0.04 1.49 1.43 2b31A1 ILE 99 HG13 0.13 0.20 0.08 -0.04 1.21 1.57 2b31A1 ILE 99 HG23 -0.04 0.00 -0.10 -0.04 0.93 0.75 2b31A1 ILE 99 HD13 0.03 -0.03 -0.18 -0.04 0.88 0.66 2b31A1 LYS 100 H -0.00 0.50 -0.11 -0.55 8.42 8.25 2b31A1 LYS 100 HA 0.02 0.00 0.36 -0.75 4.32 3.94 2b31A1 LYS 100 HB2 0.02 0.11 0.13 -0.04 1.87 2.08 2b31A1 LYS 100 HB3 0.02 -0.06 0.09 -0.04 1.79 1.79 2b31A1 LYS 100 HG2 0.02 -0.03 0.12 -0.04 1.46 1.52 2b31A1 LYS 100 HG3 0.02 -0.00 0.06 -0.04 1.46 1.49 2b31A1 LYS 100 HD2 0.02 -0.04 0.03 -0.04 1.69 1.65 2b31A1 LYS 100 HD3 0.02 -0.03 0.03 -0.04 1.68 1.65 2b31A1 LYS 100 HE2 0.02 0.02 0.10 -0.04 2.99 3.09 2b31A1 LYS 100 HE3 0.03 0.01 0.04 -0.04 2.99 3.03 2b31A1 SER 101 H -0.06 0.37 -0.56 -0.55 8.46 7.66 2b31A1 SER 101 HA 0.02 0.07 0.56 -0.75 4.49 4.38 2b31A1 SER 101 HB2 0.02 -0.08 0.18 -0.04 3.95 4.03 2b31A1 SER 101 HB3 0.01 0.14 0.17 -0.04 3.93 4.21 2b31A1 VAL 102 H -0.10 0.55 -0.18 -0.55 8.24 7.96 2b31A1 VAL 102 HA -0.02 -0.04 0.48 -0.75 4.13 3.79 2b31A1 VAL 102 HB -0.00 0.23 0.21 -0.04 2.12 2.51 2b31A1 VAL 102 HG13 0.12 -0.04 -0.17 -0.04 0.97 0.84 2b31A1 VAL 102 HG23 -0.51 0.05 0.04 -0.04 0.95 0.49 2b31A1 PRO 103 HA -0.06 0.00 0.41 -0.51 4.44 4.29 2b31A1 PRO 103 HB2 0.02 0.08 0.06 -0.04 2.28 2.39 2b31A1 PRO 103 HB3 -0.05 0.03 0.05 -0.04 2.02 2.01 2b31A1 PRO 103 HG2 0.12 0.08 0.02 -0.04 2.03 2.21 2b31A1 PRO 103 HG3 0.18 -0.01 0.02 -0.04 2.03 2.19 2b31A1 PRO 103 HD2 0.05 0.26 0.02 -0.04 3.68 3.97 2b31A1 PRO 103 HD3 0.13 0.15 0.20 -0.04 3.65 4.09 2b31A1 PRO 104 HA -0.00 0.05 0.51 -0.51 4.44 4.49 2b31A1 PRO 104 HB2 0.04 -0.01 -0.02 -0.04 2.28 2.26 2b31A1 PRO 104 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 2b31A1 PRO 104 HG2 0.08 0.15 -0.00 -0.04 2.03 2.22 2b31A1 PRO 104 HG3 0.04 0.06 0.06 -0.04 2.03 2.15 2b31A1 PRO 104 HD2 0.04 0.12 -0.31 -0.04 3.68 3.50 2b31A1 PRO 104 HD3 0.03 0.10 0.05 -0.04 3.65 3.79 2b31A1 PHE 105 H 0.20 0.37 -0.28 -0.55 8.34 8.08 2b31A1 PHE 105 HA 0.05 -0.00 0.40 -0.75 4.62 4.32 2b31A1 PHE 105 HB2 0.06 0.19 0.16 -0.04 3.15 3.51 2b31A1 PHE 105 HB3 0.05 0.04 0.13 -0.04 3.06 3.25 2b31A1 PHE 105 HD2 0.12 0.04 -0.14 -0.04 7.28 7.26 2b31A1 PHE 105 HE2 0.19 -0.05 -0.10 -0.04 7.38 7.39 2b31A1 PHE 105 HZ 0.27 -0.13 -0.16 -0.04 7.32 7.27 2b31A1 LEU 106 H 0.20 0.57 -0.01 -0.55 8.37 8.58 2b31A1 LEU 106 HA 0.23 -0.08 0.38 -0.75 4.35 4.13 2b31A1 LEU 106 HB2 0.03 0.12 0.11 -0.04 1.64 1.86 2b31A1 LEU 106 HB3 0.03 0.14 -0.10 -0.04 1.64 1.68 2b31A1 LEU 106 HG 0.10 -0.07 -0.10 -0.04 1.64 1.53 2b31A1 LEU 106 HD13 0.12 -0.00 -0.07 -0.04 0.93 0.94 2b31A1 LEU 106 HD23 0.00 -0.00 -0.25 -0.04 0.89 0.59 2b31A1 ARG 107 H -0.00 0.60 -0.19 -0.55 8.46 8.32 2b31A1 ARG 107 HA -0.05 0.07 0.40 -0.75 4.34 4.00 2b31A1 ARG 107 HB2 -0.04 0.16 0.18 -0.04 1.90 2.16 2b31A1 ARG 107 HB3 -0.06 -0.03 -0.03 -0.04 1.80 1.65 2b31A1 ARG 107 HG2 -0.04 -0.04 -0.02 -0.04 1.67 1.53 2b31A1 ARG 107 HG3 -0.05 -0.01 0.03 -0.04 1.67 1.60 2b31A1 ARG 107 HD2 -0.06 -0.00 -0.01 -0.04 3.22 3.10 2b31A1 ARG 107 HD3 -0.07 -0.04 -0.06 -0.04 3.22 3.02 2b31A1 THR 108 H -0.14 0.64 -0.07 -0.55 8.28 8.16 2b31A1 THR 108 HA -0.19 -0.00 0.42 -0.75 4.39 3.86 2b31A1 THR 108 HB -0.66 0.04 0.16 -0.04 4.32 3.83 2b31A1 THR 108 HG23 -0.41 -0.04 -0.04 -0.04 1.22 0.70 2b31A1 HIS 109 H -0.24 0.47 -0.21 -0.55 8.41 7.88 2b31A1 HIS 109 HA -0.10 0.12 0.65 -0.75 4.63 4.55 2b31A1 HIS 109 HB2 -0.07 0.05 0.04 -0.04 3.26 3.24 2b31A1 HIS 109 HB3 -0.07 -0.10 0.10 -0.04 3.20 3.08 2b31A1 HIS 109 HD2 0.02 0.07 -0.03 -0.04 6.97 6.98 2b31A1 HIS 109 HE1 -0.36 -0.04 -0.03 -0.04 7.75 7.28 2b31A1 GLY 110 H -0.09 0.35 -0.44 -0.55 8.43 7.70 2b31A1 GLY 110 HA2 -0.11 0.06 0.29 -0.51 4.01 3.74 2b31A1 GLY 110 HA3 -0.19 0.01 0.35 -0.51 4.01 3.67 2b31A1 PHE 111 H 0.08 0.43 0.01 -0.55 8.34 8.31 2b31A1 PHE 111 HA -0.07 0.12 0.67 -0.75 4.62 4.59 2b31A1 PHE 111 HB2 -0.05 -0.03 0.09 -0.04 3.15 3.12 2b31A1 PHE 111 HB3 -0.03 -0.07 0.06 -0.04 3.06 2.99 2b31A1 PHE 111 HD2 -0.12 0.01 -0.31 -0.04 7.28 6.82 2b31A1 PHE 111 HE2 -0.69 -0.04 -0.10 -0.04 7.38 6.51 2b31A1 PHE 111 HZ -0.67 -0.11 -0.04 -0.04 7.32 6.45 2b31A1 ASP 112 H 0.14 0.69 0.39 -0.55 8.40 9.07 2b31A1 ASP 112 HA 0.01 0.19 0.70 -0.75 4.63 4.78 2b31A1 ASP 112 HB2 0.07 -0.02 0.15 -0.04 2.71 2.87 2b31A1 ASP 112 HB3 0.02 0.01 0.21 -0.04 2.70 2.91 2b31A1 GLY 113 H 0.14 0.11 -0.13 -0.55 8.43 7.99 2b31A1 GLY 113 HA2 -0.01 0.07 0.39 -0.51 4.01 3.95 2b31A1 GLY 113 HA3 0.09 0.09 0.52 -0.51 4.01 4.20 2b31A1 LEU 114 H 0.21 0.63 0.30 -0.55 8.37 8.96 2b31A1 LEU 114 HA 0.06 0.18 1.09 -0.75 4.35 4.93 2b31A1 LEU 114 HB2 0.17 -0.00 -0.03 -0.04 1.64 1.74 2b31A1 LEU 114 HB3 0.30 0.06 0.10 -0.04 1.64 2.06 2b31A1 LEU 114 HG 0.13 -0.01 -0.17 -0.04 1.64 1.55 2b31A1 LEU 114 HD13 0.09 0.00 -0.05 -0.04 0.93 0.93 2b31A1 LEU 114 HD23 0.12 -0.00 -0.11 -0.04 0.89 0.86 2b31A1 ASP 115 H 0.10 0.62 0.41 -0.55 8.40 8.99 2b31A1 ASP 115 HA 0.05 0.23 0.87 -0.75 4.63 5.03 2b31A1 ASP 115 HB2 0.08 0.05 -0.33 -0.04 2.71 2.47 2b31A1 ASP 115 HB3 0.17 -0.07 -0.17 -0.04 2.70 2.59 2b31A1 LEU 116 H 0.08 0.66 0.31 -0.55 8.37 8.88 2b31A1 LEU 116 HA 0.16 0.17 0.98 -0.75 4.35 4.90 2b31A1 LEU 116 HB2 0.07 -0.00 0.28 -0.04 1.64 1.95 2b31A1 LEU 116 HB3 0.04 -0.06 0.06 -0.04 1.64 1.64 2b31A1 LEU 116 HG 0.09 0.05 -0.05 -0.04 1.64 1.69 2b31A1 LEU 116 HD13 0.08 0.01 -0.06 -0.04 0.93 0.93 2b31A1 LEU 116 HD23 0.24 0.01 -0.08 -0.04 0.89 1.01 2b31A1 ALA 117 H 0.14 0.71 0.18 -0.55 8.40 8.89 2b31A1 ALA 117 HA 0.10 0.23 0.87 -0.75 4.34 4.78 2b31A1 ALA 117 HB3 0.16 -0.02 -0.11 -0.04 1.41 1.40 2b31A1 TRP 118 H -0.00 0.21 -0.27 -0.55 7.97 7.36 2b31A1 TRP 118 HA -0.45 0.06 0.49 -0.75 4.62 3.97 2b31A1 TRP 118 HB2 -1.09 0.03 0.05 -0.04 3.23 2.17 2b31A1 TRP 118 HB3 -0.31 0.01 0.13 -0.04 3.23 3.02 2b31A1 TRP 118 HD1 -0.12 0.08 -0.69 -0.04 7.22 6.44 2b31A1 TRP 118 HE1 -0.01 0.06 -0.18 -0.04 10.20 10.02 2b31A1 TRP 118 HE3 -0.35 0.03 -0.06 -0.04 7.59 7.18 2b31A1 TRP 118 HZ2 0.02 -0.04 -0.04 -0.04 7.44 7.33 2b31A1 TRP 118 HZ3 -0.00 0.05 -0.16 -0.04 7.13 6.98 2b31A1 TRP 118 HH2 0.05 0.04 -0.10 -0.04 7.19 7.14 2b31A1 LEU 119 H 0.10 0.27 0.17 -0.55 8.37 8.36 2b31A1 LEU 119 HA -0.26 0.06 0.61 -0.75 4.35 4.00 2b31A1 LEU 119 HB2 -0.10 0.19 0.04 -0.04 1.64 1.73 2b31A1 LEU 119 HB3 -0.21 -0.02 0.02 -0.04 1.64 1.39 2b31A1 LEU 119 HG -0.07 0.08 -0.19 -0.04 1.64 1.42 2b31A1 LEU 119 HD13 0.09 -0.03 -0.15 -0.04 0.93 0.79 2b31A1 LEU 119 HD23 -0.25 0.02 -0.23 -0.04 0.89 0.39 2b31A1 TYR 120 H 0.04 0.41 0.25 -0.55 8.29 8.44 2b31A1 TYR 120 HA -0.12 0.06 0.45 -0.75 4.56 4.19 2b31A1 TYR 120 HB2 0.07 0.16 0.27 -0.04 3.06 3.52 2b31A1 TYR 120 HB3 0.01 0.01 0.04 -0.04 2.98 3.00 2b31A1 TYR 120 HD2 0.30 0.08 0.01 -0.04 7.15 7.50 2b31A1 TYR 120 HE2 0.13 -0.01 -0.05 -0.04 6.85 6.87 2b31A1 PRO 121 HA -0.53 0.03 0.53 -0.51 4.44 3.96 2b31A1 PRO 121 HB2 -0.83 0.15 0.01 -0.04 2.28 1.56 2b31A1 PRO 121 HB3 -1.40 -0.00 0.03 -0.04 2.02 0.61 2b31A1 PRO 121 HG2 -1.09 0.08 0.02 -0.04 2.03 1.01 2b31A1 PRO 121 HG3 -1.69 0.03 -0.03 -0.04 2.03 0.29 2b31A1 PRO 121 HD2 -0.80 0.10 0.19 -0.04 3.68 3.13 2b31A1 PRO 121 HD3 -0.27 0.05 0.23 -0.04 3.65 3.62 2b31A1 GLY 122 H -0.11 0.06 0.07 -0.55 8.43 7.91 2b31A1 GLY 122 HA2 -0.11 0.28 0.78 -0.51 4.01 4.45 2b31A1 GLY 122 HA3 -0.04 -0.01 0.30 -0.51 4.01 3.75 2b31A1 ARG 123 H -0.06 0.14 0.13 -0.55 8.46 8.12 2b31A1 ARG 123 HA -0.08 0.50 0.56 -0.75 4.34 4.56 2b31A1 ARG 123 HB2 -0.04 -0.04 0.21 -0.04 1.90 1.99 2b31A1 ARG 123 HB3 -0.03 -0.03 0.07 -0.04 1.80 1.78 2b31A1 ARG 123 HG2 -0.04 0.03 0.09 -0.04 1.67 1.71 2b31A1 ARG 123 HG3 -0.04 0.05 0.12 -0.04 1.67 1.76 2b31A1 ARG 123 HD2 -0.02 0.03 0.03 -0.04 3.22 3.21 2b31A1 ARG 123 HD3 -0.02 -0.03 0.04 -0.04 3.22 3.18 2b31A1 ARG 124 H -0.02 0.03 -0.23 -0.55 8.46 7.69 2b31A1 ARG 124 HA -0.04 0.16 0.47 -0.75 4.34 4.17 2b31A1 ARG 124 HB2 0.03 -0.04 0.01 -0.04 1.90 1.86 2b31A1 ARG 124 HB3 0.05 0.05 0.16 -0.04 1.80 2.02 2b31A1 ARG 124 HG2 0.00 0.06 0.01 -0.04 1.67 1.70 2b31A1 ARG 124 HG3 0.00 -0.07 0.02 -0.04 1.67 1.58 2b31A1 ARG 124 HD2 0.03 -0.02 0.01 -0.04 3.22 3.19 2b31A1 ARG 124 HD3 0.03 0.03 0.02 -0.04 3.22 3.26 2b31A1 ASP 125 H -0.10 0.74 -0.44 -0.55 8.40 8.05 2b31A1 ASP 125 HA 0.05 0.20 1.00 -0.75 4.63 5.13 2b31A1 ASP 125 HB2 -0.22 0.03 0.10 -0.04 2.71 2.58 2b31A1 ASP 125 HB3 -0.19 -0.00 0.06 -0.04 2.70 2.53 2b31A1 LYS 126 H -0.18 0.38 0.07 -0.55 8.42 8.13 2b31A1 LYS 126 HA -0.23 0.23 0.29 -0.75 4.32 3.85 2b31A1 LYS 126 HB2 -0.15 0.16 -0.01 -0.04 1.87 1.82 2b31A1 LYS 126 HB3 -0.13 0.01 0.09 -0.04 1.79 1.72 2b31A1 LYS 126 HG2 -0.08 -0.05 -0.32 -0.04 1.46 0.96 2b31A1 LYS 126 HG3 -0.09 -0.13 -0.43 -0.04 1.46 0.77 2b31A1 LYS 126 HD2 -0.06 -0.01 -0.09 -0.04 1.69 1.49 2b31A1 LYS 126 HD3 -0.05 -0.03 -0.19 -0.04 1.68 1.37 2b31A1 LYS 126 HE2 -0.08 -0.16 -0.47 -0.04 2.99 2.24 2b31A1 LYS 126 HE3 -0.08 0.14 -0.18 -0.04 2.99 2.83 2b31A1 ARG 127 H -0.22 0.17 -0.23 -0.55 8.46 7.62 2b31A1 ARG 127 HA -0.09 0.06 0.34 -0.75 4.34 3.89 2b31A1 ARG 127 HB2 -0.21 0.02 0.06 -0.04 1.90 1.73 2b31A1 ARG 127 HB3 -0.49 0.04 -0.05 -0.04 1.80 1.26 2b31A1 ARG 127 HG2 -0.05 -0.02 0.06 -0.04 1.67 1.62 2b31A1 ARG 127 HG3 -0.07 0.02 0.01 -0.04 1.67 1.59 2b31A1 ARG 127 HD2 0.02 -0.01 -0.10 -0.04 3.22 3.10 2b31A1 ARG 127 HD3 -0.00 0.02 -0.02 -0.04 3.22 3.18 2b31A1 HIS 128 H -0.34 0.23 -0.24 -0.55 8.41 7.51 2b31A1 HIS 128 HA 0.06 0.07 0.60 -0.75 4.63 4.60 2b31A1 HIS 128 HB2 0.18 0.04 0.01 -0.04 3.26 3.45 2b31A1 HIS 128 HB3 0.14 0.15 -0.15 -0.04 3.20 3.30 2b31A1 HIS 128 HD2 0.04 0.01 -0.11 -0.04 6.97 6.86 2b31A1 HIS 128 HE1 0.03 0.02 0.06 -0.04 7.75 7.81 2b31A1 LEU 129 H -0.02 0.58 -0.07 -0.55 8.37 8.32 2b31A1 LEU 129 HA 0.20 0.01 0.38 -0.75 4.35 4.18 2b31A1 LEU 129 HB2 -0.33 0.10 0.10 -0.04 1.64 1.47 2b31A1 LEU 129 HB3 -0.10 0.03 0.09 -0.04 1.64 1.61 2b31A1 LEU 129 HG -0.52 -0.05 0.02 -0.04 1.64 1.05 2b31A1 LEU 129 HD13 -0.18 0.02 0.01 -0.04 0.93 0.74 2b31A1 LEU 129 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.88 2b31A1 THR 130 H -0.00 0.43 -0.22 -0.55 8.28 7.93 2b31A1 THR 130 HA 0.05 -0.03 0.28 -0.75 4.39 3.93 2b31A1 THR 130 HB 0.02 0.22 0.14 -0.04 4.32 4.65 2b31A1 THR 130 HG23 0.05 -0.02 -0.04 -0.04 1.22 1.17 2b31A1 ALA 131 H 0.08 0.33 -0.20 -0.55 8.40 8.06 2b31A1 ALA 131 HA 0.03 -0.00 0.40 -0.75 4.34 4.01 2b31A1 ALA 131 HB3 0.11 0.03 0.14 -0.04 1.41 1.65 2b31A1 LEU 132 H 0.12 0.71 -0.11 -0.55 8.37 8.54 2b31A1 LEU 132 HA 0.08 -0.02 0.36 -0.75 4.35 4.02 2b31A1 LEU 132 HB2 0.19 0.01 0.11 -0.04 1.64 1.90 2b31A1 LEU 132 HB3 0.19 0.15 0.17 -0.04 1.64 2.10 2b31A1 LEU 132 HG 0.17 -0.00 -0.24 -0.04 1.64 1.53 2b31A1 LEU 132 HD13 0.24 -0.01 0.00 -0.04 0.93 1.12 2b31A1 LEU 132 HD23 0.28 -0.03 -0.06 -0.04 0.89 1.04 2b31A1 VAL 133 H 0.06 0.49 -0.17 -0.55 8.24 8.06 2b31A1 VAL 133 HA -0.00 0.05 0.44 -0.75 4.13 3.86 2b31A1 VAL 133 HB 0.06 0.02 0.09 -0.04 2.12 2.24 2b31A1 VAL 133 HG13 0.05 0.01 -0.16 -0.04 0.97 0.83 2b31A1 VAL 133 HG23 0.06 0.05 -0.03 -0.04 0.95 0.99 2b31A1 LYS 134 H -0.04 0.51 -0.02 -0.55 8.42 8.31 2b31A1 LYS 134 HA -0.71 0.04 0.39 -0.75 4.32 3.28 2b31A1 LYS 134 HB2 -0.10 0.12 0.17 -0.04 1.87 2.01 2b31A1 LYS 134 HB3 -0.10 0.03 0.21 -0.04 1.79 1.88 2b31A1 LYS 134 HG2 -0.31 -0.02 -0.05 -0.04 1.46 1.04 2b31A1 LYS 134 HG3 -0.55 -0.00 0.03 -0.04 1.46 0.90 2b31A1 LYS 134 HD2 -0.04 -0.01 0.00 -0.04 1.69 1.60 2b31A1 LYS 134 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.57 2b31A1 LYS 134 HE2 0.14 0.01 -0.01 -0.04 2.99 3.09 2b31A1 LYS 134 HE3 0.05 0.01 -0.04 -0.04 2.99 2.98 2b31A1 GLU 135 H -0.07 0.74 0.03 -0.55 8.60 8.75 2b31A1 GLU 135 HA -0.07 -0.02 0.34 -0.75 4.29 3.78 2b31A1 GLU 135 HB2 -0.01 0.17 0.11 -0.04 2.09 2.32 2b31A1 GLU 135 HB3 -0.01 -0.03 -0.08 -0.04 1.99 1.82 2b31A1 GLU 135 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.29 2b31A1 GLU 135 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.31 2b31A1 MET 136 H -0.09 0.44 -0.35 -0.55 8.47 7.92 2b31A1 MET 136 HA -0.18 -0.03 0.46 -0.75 4.52 4.02 2b31A1 MET 136 HB2 -0.08 0.06 0.18 -0.04 2.15 2.27 2b31A1 MET 136 HB3 -0.18 0.10 0.21 -0.04 2.03 2.11 2b31A1 MET 136 HG2 -0.25 -0.06 -0.04 -0.04 2.63 2.24 2b31A1 MET 136 HG3 -0.86 0.01 -0.19 -0.04 2.56 1.48 2b31A1 MET 136 HE3 -0.04 -0.02 -0.05 -0.04 2.10 1.95 2b31A1 LYS 137 H -0.20 0.74 -0.04 -0.55 8.42 8.36 2b31A1 LYS 137 HA -0.29 0.02 0.47 -0.75 4.32 3.76 2b31A1 LYS 137 HB2 -0.08 0.07 0.17 -0.04 1.87 1.99 2b31A1 LYS 137 HB3 -0.14 0.06 0.20 -0.04 1.79 1.87 2b31A1 LYS 137 HG2 0.11 0.08 0.11 -0.04 1.46 1.72 2b31A1 LYS 137 HG3 0.04 -0.10 -0.08 -0.04 1.46 1.28 2b31A1 LYS 137 HD2 0.05 -0.12 0.16 -0.04 1.69 1.74 2b31A1 LYS 137 HD3 0.03 0.06 0.13 -0.04 1.68 1.86 2b31A1 LYS 137 HE2 0.10 -0.08 0.01 -0.04 2.99 2.97 2b31A1 LYS 137 HE3 0.13 -0.00 0.02 -0.04 2.99 3.10 2b31A1 ALA 138 H -0.12 0.54 -0.12 -0.55 8.40 8.15 2b31A1 ALA 138 HA -0.01 -0.01 0.41 -0.75 4.34 3.97 2b31A1 ALA 138 HB3 -0.05 0.04 0.11 -0.04 1.41 1.47 2b31A1 GLU 139 H -0.05 0.47 -0.26 -0.55 8.60 8.21 2b31A1 GLU 139 HA 0.05 -0.03 0.42 -0.75 4.29 3.97 2b31A1 GLU 139 HB2 0.00 -0.02 0.12 -0.04 2.09 2.16 2b31A1 GLU 139 HB3 -0.01 0.24 0.17 -0.04 1.99 2.35 2b31A1 GLU 139 HG2 0.06 0.00 -0.12 -0.04 2.34 2.25 2b31A1 GLU 139 HG3 0.19 0.00 -0.17 -0.04 2.34 2.32 2b31A1 PHE 140 H 0.11 0.42 -0.26 -0.55 8.34 8.05 2b31A1 PHE 140 HA 0.01 0.01 0.54 -0.75 4.62 4.42 2b31A1 PHE 140 HB2 0.01 0.18 0.24 -0.04 3.15 3.53 2b31A1 PHE 140 HB3 0.02 -0.01 0.06 -0.04 3.06 3.09 2b31A1 PHE 140 HD2 0.01 0.09 -0.17 -0.04 7.28 7.16 2b31A1 PHE 140 HE2 -0.01 0.04 -0.10 -0.04 7.38 7.27 2b31A1 PHE 140 HZ -0.01 -0.11 -0.06 -0.04 7.32 7.10 2b31A1 ALA 141 H 0.13 0.48 -0.05 -0.55 8.40 8.41 2b31A1 ALA 141 HA 0.08 0.04 0.51 -0.75 4.34 4.21 2b31A1 ALA 141 HB3 0.06 0.03 0.13 -0.04 1.41 1.58 2b31A1 ARG 142 H 0.06 0.56 0.01 -0.55 8.46 8.54 2b31A1 ARG 142 HA 0.03 -0.00 0.36 -0.75 4.34 3.97 2b31A1 ARG 142 HB2 0.03 0.08 0.15 -0.04 1.90 2.12 2b31A1 ARG 142 HB3 0.04 0.10 0.05 -0.04 1.80 1.95 2b31A1 ARG 142 HG2 0.02 -0.01 -0.02 -0.04 1.67 1.63 2b31A1 ARG 142 HG3 0.02 -0.03 0.10 -0.04 1.67 1.72 2b31A1 ARG 142 HD2 0.02 -0.04 0.01 -0.04 3.22 3.17 2b31A1 ARG 142 HD3 0.02 -0.01 0.02 -0.04 3.22 3.20 2b31A1 GLU 143 H 0.07 0.28 -0.62 -0.55 8.60 7.79 2b31A1 GLU 143 HA 0.02 0.07 0.62 -0.75 4.29 4.25 2b31A1 GLU 143 HB2 0.05 0.08 0.12 -0.04 2.09 2.29 2b31A1 GLU 143 HB3 0.02 0.10 0.11 -0.04 1.99 2.18 2b31A1 GLU 143 HG2 -0.00 -0.06 0.11 -0.04 2.34 2.35 2b31A1 GLU 143 HG3 0.00 -0.04 0.02 -0.04 2.34 2.28 2b31A1 ALA 144 H 0.03 0.45 -0.19 -0.55 8.40 8.15 2b31A1 ALA 144 HA -0.01 0.10 0.41 -0.75 4.34 4.09 2b31A1 ALA 144 HB3 0.02 0.03 0.17 -0.04 1.41 1.59 2b31A1 GLN 145 H 0.02 0.26 -0.68 -0.55 8.47 7.52 2b31A1 GLN 145 HA 0.01 0.05 0.46 -0.75 4.36 4.13 2b31A1 GLN 145 HB2 0.01 0.16 0.07 -0.04 2.15 2.35 2b31A1 GLN 145 HB3 0.01 -0.07 0.05 -0.04 2.02 1.97 2b31A1 GLN 145 HG2 0.02 -0.07 0.03 -0.04 2.40 2.34 2b31A1 GLN 145 HG3 0.02 0.11 0.04 -0.04 2.39 2.52 2b31A1 GLN 145 HE21 0.02 -0.07 0.03 -0.04 6.97 6.91 2b31A1 GLN 145 HE22 0.02 0.00 -0.03 -0.04 7.69 7.64 2b31A1 ALA 146 H 0.00 0.40 -0.38 -0.55 8.40 7.88 2b31A1 ALA 146 HA -0.00 0.02 0.40 -0.75 4.34 4.00 2b31A1 ALA 146 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 2b31A1 GLY 147 H -0.00 0.17 -1.26 -0.55 8.43 6.79 2b31A1 GLY 147 HA2 -0.00 0.02 0.28 -0.51 4.01 3.79 2b31A1 GLY 147 HA3 -0.01 -0.03 0.34 -0.51 4.01 3.81 2b31A1 THR 148 H -0.01 0.33 -0.01 -0.55 8.28 8.04 2b31A1 THR 148 HA -0.02 0.12 0.64 -0.75 4.39 4.38 2b31A1 THR 148 HB -0.02 0.08 -0.20 -0.04 4.32 4.14 2b31A1 THR 148 HG23 -0.03 -0.00 -0.23 -0.04 1.22 0.91 2b31A1 GLU 149 H -0.02 0.12 0.09 -0.55 8.60 8.24 2b31A1 GLU 149 HA -0.01 0.03 0.55 -0.75 4.29 4.11 2b31A1 GLU 149 HB2 -0.02 -0.04 0.12 -0.04 2.09 2.12 2b31A1 GLU 149 HB3 -0.02 0.04 0.06 -0.04 1.99 2.03 2b31A1 GLU 149 HG2 0.00 0.13 -0.05 -0.04 2.34 2.39 2b31A1 GLU 149 HG3 0.00 -0.07 0.09 -0.04 2.34 2.32 2b31A1 ARG 150 H 0.00 0.05 0.19 -0.55 8.46 8.16 2b31A1 ARG 150 HA -0.02 0.03 0.41 -0.75 4.34 4.00 2b31A1 ARG 150 HB2 0.03 -0.06 0.18 -0.04 1.90 2.01 2b31A1 ARG 150 HB3 0.05 0.04 -0.09 -0.04 1.80 1.76 2b31A1 ARG 150 HG2 0.07 0.09 -0.06 -0.04 1.67 1.73 2b31A1 ARG 150 HG3 0.04 -0.02 0.10 -0.04 1.67 1.75 2b31A1 ARG 150 HD2 0.08 -0.07 -0.03 -0.04 3.22 3.17 2b31A1 ARG 150 HD3 0.06 -0.04 0.01 -0.04 3.22 3.21 2b31A1 LEU 151 H -0.19 0.06 0.17 -0.55 8.37 7.87 2b31A1 LEU 151 HA -0.11 0.22 0.47 -0.75 4.35 4.18 2b31A1 LEU 151 HB2 -1.24 -0.07 0.12 -0.04 1.64 0.40 2b31A1 LEU 151 HB3 -0.55 -0.08 -0.02 -0.04 1.64 0.95 2b31A1 LEU 151 HG -0.25 0.11 0.01 -0.04 1.64 1.48 2b31A1 LEU 151 HD13 -0.56 -0.02 0.00 -0.04 0.93 0.31 2b31A1 LEU 151 HD23 -0.13 -0.02 -0.15 -0.04 0.89 0.54 2b31A1 LEU 152 H 0.05 0.66 0.49 -0.55 8.37 9.02 2b31A1 LEU 152 HA 0.15 0.12 0.58 -0.75 4.35 4.44 2b31A1 LEU 152 HB2 0.14 -0.10 0.00 -0.04 1.64 1.65 2b31A1 LEU 152 HB3 0.14 -0.08 -0.03 -0.04 1.64 1.63 2b31A1 LEU 152 HG 0.12 0.18 0.10 -0.04 1.64 2.00 2b31A1 LEU 152 HD13 0.29 -0.02 -0.12 -0.04 0.93 1.03 2b31A1 LEU 152 HD23 0.16 0.00 -0.02 -0.04 0.89 0.99 2b31A1 LEU 153 H 0.08 0.21 0.23 -0.55 8.37 8.34 2b31A1 LEU 153 HA 0.12 0.26 1.07 -0.75 4.35 5.05 2b31A1 LEU 153 HB2 0.04 0.07 -0.07 -0.04 1.64 1.64 2b31A1 LEU 153 HB3 0.02 0.06 0.22 -0.04 1.64 1.90 2b31A1 LEU 153 HG -0.04 -0.06 -0.25 -0.04 1.64 1.25 2b31A1 LEU 153 HD13 -0.06 -0.00 0.02 -0.04 0.93 0.84 2b31A1 LEU 153 HD23 -0.18 0.02 -0.04 -0.04 0.89 0.65 2b31A1 SER 154 H -0.08 0.46 0.34 -0.55 8.46 8.64 2b31A1 SER 154 HA -0.30 0.21 1.01 -0.75 4.49 4.66 2b31A1 SER 154 HB2 -0.89 0.04 0.02 -0.04 3.95 3.08 2b31A1 SER 154 HB3 -1.54 0.02 -0.20 -0.04 3.93 2.18 2b31A1 ALA 155 H -0.12 0.50 0.33 -0.55 8.40 8.56 2b31A1 ALA 155 HA 0.05 0.06 0.89 -0.75 4.34 4.59 2b31A1 ALA 155 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 2b31A1 ALA 156 H 0.10 0.62 0.25 -0.55 8.40 8.82 2b31A1 ALA 156 HA 0.12 0.16 0.91 -0.75 4.34 4.77 2b31A1 ALA 156 HB3 0.15 -0.03 -0.00 -0.04 1.41 1.49 2b31A1 VAL 157 H -0.02 0.69 0.26 -0.55 8.24 8.63 2b31A1 VAL 157 HA -0.09 0.17 0.94 -0.75 4.13 4.39 2b31A1 VAL 157 HB -0.19 0.04 -0.04 -0.04 2.12 1.89 2b31A1 VAL 157 HG13 -0.83 0.09 -0.04 -0.04 0.97 0.15 2b31A1 VAL 157 HG23 -0.26 0.00 -0.20 -0.04 0.95 0.45 2b31A1 SER 158 H -0.08 0.14 0.13 -0.55 8.46 8.10 2b31A1 SER 158 HA 0.06 0.05 0.48 -0.75 4.49 4.32 2b31A1 SER 158 HB2 0.21 0.07 0.11 -0.04 3.95 4.29 2b31A1 SER 158 HB3 0.11 0.05 -0.04 -0.04 3.93 4.02 2b31A1 ALA 159 H -0.11 0.14 0.15 -0.55 8.40 8.03 2b31A1 ALA 159 HA 0.03 0.26 0.72 -0.75 4.34 4.60 2b31A1 ALA 159 HB3 -0.05 0.00 -0.13 -0.04 1.41 1.18 2b31A1 GLY 160 H -0.03 0.01 -0.06 -0.55 8.43 7.81 2b31A1 GLY 160 HA2 0.17 0.20 0.69 -0.51 4.01 4.57 2b31A1 GLY 160 HA3 -0.00 0.02 0.32 -0.51 4.01 3.83 2b31A1 LYS 161 H 0.05 0.32 0.16 -0.55 8.42 8.39 2b31A1 LYS 161 HA 0.03 0.11 0.28 -0.75 4.32 3.99 2b31A1 LYS 161 HB2 -0.25 0.10 0.15 -0.04 1.87 1.84 2b31A1 LYS 161 HB3 -0.40 -0.07 0.10 -0.04 1.79 1.37 2b31A1 LYS 161 HG2 -0.36 -0.01 -0.18 -0.04 1.46 0.87 2b31A1 LYS 161 HG3 -0.84 0.06 0.02 -0.04 1.46 0.65 2b31A1 LYS 161 HD2 -2.10 -0.02 0.00 -0.04 1.69 -0.47 2b31A1 LYS 161 HD3 -1.18 -0.02 -0.05 -0.04 1.68 0.39 2b31A1 LYS 161 HE2 -0.56 0.03 -0.02 -0.04 2.99 2.40 2b31A1 LYS 161 HE3 -0.59 0.02 -0.02 -0.04 2.99 2.35 2b31A1 ILE 162 H -0.10 0.09 -0.21 -0.55 8.25 7.49 2b31A1 ILE 162 HA -0.07 0.12 0.42 -0.75 4.18 3.89 2b31A1 ILE 162 HB -0.08 -0.02 0.02 -0.04 1.89 1.77 2b31A1 ILE 162 HG12 -0.13 0.00 -0.01 -0.04 1.49 1.32 2b31A1 ILE 162 HG13 -0.07 -0.03 0.02 -0.04 1.21 1.10 2b31A1 ILE 162 HG23 -0.05 0.02 -0.05 -0.04 0.93 0.80 2b31A1 ILE 162 HD13 -0.02 0.02 0.00 -0.04 0.88 0.84 2b31A1 ALA 163 H -0.06 0.25 -0.24 -0.55 8.40 7.81 2b31A1 ALA 163 HA -0.08 0.10 0.55 -0.75 4.34 4.16 2b31A1 ALA 163 HB3 -0.13 0.00 0.08 -0.04 1.41 1.32 2b31A1 ILE 164 H 0.07 0.41 -0.22 -0.55 8.25 7.96 2b31A1 ILE 164 HA 0.41 0.02 0.42 -0.75 4.18 4.27 2b31A1 ILE 164 HB 0.20 0.08 -0.01 -0.04 1.89 2.12 2b31A1 ILE 164 HG12 -0.03 0.02 -0.15 -0.04 1.49 1.29 2b31A1 ILE 164 HG13 0.08 -0.04 -0.34 -0.04 1.21 0.87 2b31A1 ILE 164 HG23 0.02 0.00 -0.13 -0.04 0.93 0.78 2b31A1 ILE 164 HD13 0.12 0.00 -0.23 -0.04 0.88 0.74 2b31A1 ASP 165 H 0.07 0.40 -0.09 -0.55 8.40 8.23 2b31A1 ASP 165 HA 0.04 0.10 0.45 -0.75 4.63 4.47 2b31A1 ASP 165 HB2 0.00 0.02 0.13 -0.04 2.71 2.82 2b31A1 ASP 165 HB3 0.01 -0.00 0.00 -0.04 2.70 2.66 2b31A1 ARG 166 H -0.02 0.23 -0.34 -0.55 8.46 7.78 2b31A1 ARG 166 HA -0.05 0.08 0.49 -0.75 4.34 4.09 2b31A1 ARG 166 HB2 -0.05 0.10 0.16 -0.04 1.90 2.06 2b31A1 ARG 166 HB3 -0.09 0.06 0.13 -0.04 1.80 1.86 2b31A1 ARG 166 HG2 -0.09 -0.08 -0.15 -0.04 1.67 1.31 2b31A1 ARG 166 HG3 -0.05 -0.02 0.07 -0.04 1.67 1.63 2b31A1 ARG 166 HD2 -0.09 0.16 0.00 -0.04 3.22 3.24 2b31A1 ARG 166 HD3 -0.05 -0.16 0.05 -0.04 3.22 3.02 2b31A1 GLY 167 H -0.15 0.36 -0.14 -0.55 8.43 7.96 2b31A1 GLY 167 HA2 -0.26 0.18 0.73 -0.51 4.01 4.15 2b31A1 GLY 167 HA3 -0.48 0.09 0.04 -0.51 4.01 3.16 2b31A1 TYR 168 H -0.03 0.45 -0.01 -0.55 8.29 8.15 2b31A1 TYR 168 HA -0.13 0.18 1.07 -0.75 4.56 4.93 2b31A1 TYR 168 HB2 -0.07 0.10 0.10 -0.04 3.06 3.15 2b31A1 TYR 168 HB3 -0.08 -0.05 -0.05 -0.04 2.98 2.76 2b31A1 TYR 168 HD2 -0.09 0.01 -0.01 -0.04 7.15 7.01 2b31A1 TYR 168 HE2 -0.09 -0.02 -0.05 -0.04 6.85 6.65 2b31A1 ASP 169 H 0.04 0.19 -0.01 -0.55 8.40 8.08 2b31A1 ASP 169 HA -0.01 0.25 0.84 -0.75 4.63 4.96 2b31A1 ASP 169 HB2 -0.03 0.06 -0.03 -0.04 2.71 2.67 2b31A1 ASP 169 HB3 -0.00 -0.05 0.20 -0.04 2.70 2.81 2b31A1 ILE 170 H -0.01 0.32 -0.30 -0.55 8.25 7.71 2b31A1 ILE 170 HA -0.03 0.00 0.20 -0.75 4.18 3.59 2b31A1 ILE 170 HB -0.08 0.06 -0.03 -0.04 1.89 1.79 2b31A1 ILE 170 HG12 -0.11 -0.02 -0.06 -0.04 1.49 1.26 2b31A1 ILE 170 HG13 -0.03 -0.01 -0.08 -0.04 1.21 1.04 2b31A1 ILE 170 HG23 -0.08 0.04 -0.23 -0.04 0.93 0.61 2b31A1 ILE 170 HD13 -0.13 0.01 -0.05 -0.04 0.88 0.66 2b31A1 ALA 171 H -0.05 0.13 -0.24 -0.55 8.40 7.70 2b31A1 ALA 171 HA -0.05 0.14 0.20 -0.75 4.34 3.88 2b31A1 ALA 171 HB3 -0.04 0.06 0.08 -0.04 1.41 1.46 2b31A1 GLN 172 H -0.02 0.16 -0.26 -0.55 8.47 7.80 2b31A1 GLN 172 HA -0.04 0.12 0.52 -0.75 4.36 4.20 2b31A1 GLN 172 HB2 0.01 0.04 0.18 -0.04 2.15 2.34 2b31A1 GLN 172 HB3 0.05 -0.00 0.02 -0.04 2.02 2.04 2b31A1 GLN 172 HG2 -0.01 -0.04 -0.01 -0.04 2.40 2.30 2b31A1 GLN 172 HG3 -0.00 -0.03 0.04 -0.04 2.39 2.36 2b31A1 GLN 172 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 2b31A1 GLN 172 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 2b31A1 ILE 173 H 0.01 0.35 0.01 -0.55 8.25 8.07 2b31A1 ILE 173 HA 0.10 0.05 0.33 -0.75 4.18 3.90 2b31A1 ILE 173 HB 0.05 -0.00 0.03 -0.04 1.89 1.92 2b31A1 ILE 173 HG12 -0.01 0.16 -0.19 -0.04 1.49 1.41 2b31A1 ILE 173 HG13 0.00 0.01 -0.31 -0.04 1.21 0.88 2b31A1 ILE 173 HG23 0.05 0.02 -0.04 -0.04 0.93 0.91 2b31A1 ILE 173 HD13 0.03 -0.04 -0.16 -0.04 0.88 0.66 2b31A1 SER 174 H -0.04 0.38 -0.60 -0.55 8.46 7.65 2b31A1 SER 174 HA -0.02 0.02 0.48 -0.75 4.49 4.21 2b31A1 SER 174 HB2 -0.05 0.15 -0.04 -0.04 3.95 3.97 2b31A1 SER 174 HB3 -0.03 -0.02 0.03 -0.04 3.93 3.86 2b31A1 ARG 175 H -0.14 0.31 -0.18 -0.55 8.46 7.89 2b31A1 ARG 175 HA -0.13 0.07 0.46 -0.75 4.34 3.98 2b31A1 ARG 175 HB2 -0.59 0.10 0.20 -0.04 1.90 1.57 2b31A1 ARG 175 HB3 -0.40 -0.05 0.02 -0.04 1.80 1.32 2b31A1 ARG 175 HG2 -0.12 -0.02 0.08 -0.04 1.67 1.58 2b31A1 ARG 175 HG3 -0.14 0.22 0.22 -0.04 1.67 1.93 2b31A1 ARG 175 HD2 -0.08 -0.04 0.03 -0.04 3.22 3.09 2b31A1 ARG 175 HD3 -0.14 -0.05 0.05 -0.04 3.22 3.04 2b31A1 HIS 176 H -0.22 0.08 -0.26 -0.55 8.41 7.47 2b31A1 HIS 176 HA 0.00 0.20 0.71 -0.75 4.63 4.79 2b31A1 HIS 176 HB2 -0.02 -0.04 -0.11 -0.04 3.26 3.05 2b31A1 HIS 176 HB3 -0.02 0.01 0.03 -0.04 3.20 3.17 2b31A1 HIS 176 HD2 -0.00 -0.06 -0.08 -0.04 6.97 6.79 2b31A1 HIS 176 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.66 2b31A1 LEU 177 H 0.01 0.23 -0.28 -0.55 8.37 7.79 2b31A1 LEU 177 HA 0.00 0.12 0.82 -0.75 4.35 4.54 2b31A1 LEU 177 HB2 -0.01 0.04 0.06 -0.04 1.64 1.69 2b31A1 LEU 177 HB3 -0.05 -0.06 0.01 -0.04 1.64 1.50 2b31A1 LEU 177 HG 0.03 0.12 -0.04 -0.04 1.64 1.71 2b31A1 LEU 177 HD13 -0.01 -0.06 -0.13 -0.04 0.93 0.69 2b31A1 LEU 177 HD23 -0.02 -0.02 -0.23 -0.04 0.89 0.59 2b31A1 ASP 178 H -0.04 0.74 0.44 -0.55 8.40 8.99 2b31A1 ASP 178 HA 0.08 0.12 0.51 -0.75 4.63 4.58 2b31A1 ASP 178 HB2 -0.01 -0.03 0.11 -0.04 2.71 2.74 2b31A1 ASP 178 HB3 0.18 0.00 0.05 -0.04 2.70 2.89 2b31A1 PHE 179 H -0.13 0.15 0.03 -0.55 8.34 7.84 2b31A1 PHE 179 HA 0.00 0.19 0.36 -0.75 4.62 4.42 2b31A1 PHE 179 HB2 -0.02 0.04 0.00 -0.04 3.15 3.13 2b31A1 PHE 179 HB3 -0.02 0.29 0.10 -0.04 3.06 3.38 2b31A1 PHE 179 HD2 -0.03 0.07 -0.44 -0.04 7.28 6.84 2b31A1 PHE 179 HE2 -0.07 -0.03 -0.27 -0.04 7.38 6.96 2b31A1 PHE 179 HZ -0.10 -0.05 -0.29 -0.04 7.32 6.84 2b31A1 ILE 180 H 0.18 0.83 0.26 -0.55 8.25 8.98 2b31A1 ILE 180 HA 0.04 0.13 0.91 -0.75 4.18 4.51 2b31A1 ILE 180 HB 0.04 0.06 -0.02 -0.04 1.89 1.93 2b31A1 ILE 180 HG12 -0.02 -0.02 -0.14 -0.04 1.49 1.27 2b31A1 ILE 180 HG13 0.01 0.03 -0.48 -0.04 1.21 0.73 2b31A1 ILE 180 HG23 -0.03 -0.04 -0.19 -0.04 0.93 0.63 2b31A1 ILE 180 HD13 -0.03 0.00 -0.18 -0.04 0.88 0.63 2b31A1 SER 181 H 0.11 0.68 0.39 -0.55 8.46 9.09 2b31A1 SER 181 HA 0.15 0.27 0.94 -0.75 4.49 5.10 2b31A1 SER 181 HB2 0.24 -0.10 0.11 -0.04 3.95 4.15 2b31A1 SER 181 HB3 0.26 -0.04 -0.14 -0.04 3.93 3.97 2b31A1 LEU 182 H 0.06 0.81 0.37 -0.55 8.37 9.06 2b31A1 LEU 182 HA -0.04 0.18 0.72 -0.75 4.35 4.45 2b31A1 LEU 182 HB2 0.03 0.15 0.25 -0.04 1.64 2.02 2b31A1 LEU 182 HB3 -0.01 -0.11 0.02 -0.04 1.64 1.49 2b31A1 LEU 182 HG 0.00 0.04 -0.13 -0.04 1.64 1.51 2b31A1 LEU 182 HD13 0.05 0.01 -0.13 -0.04 0.93 0.81 2b31A1 LEU 182 HD23 -0.04 -0.02 -0.18 -0.04 0.89 0.61 2b31A1 LEU 183 H -0.12 0.80 0.17 -0.55 8.37 8.67 2b31A1 LEU 183 HA -0.60 0.04 0.33 -0.75 4.35 3.37 2b31A1 LEU 183 HB2 -0.19 -0.06 0.20 -0.04 1.64 1.55 2b31A1 LEU 183 HB3 -0.45 -0.10 0.08 -0.04 1.64 1.14 2b31A1 LEU 183 HG -0.06 0.26 -0.16 -0.04 1.64 1.64 2b31A1 LEU 183 HD13 -0.04 -0.02 -0.16 -0.04 0.93 0.66 2b31A1 LEU 183 HD23 -0.08 -0.02 -0.22 -0.04 0.89 0.53 2b31A1 THR 184 H -0.30 0.58 0.22 -0.55 8.28 8.22 2b31A1 THR 184 HA -0.51 0.05 0.69 -0.75 4.39 3.86 2b31A1 THR 184 HB 0.07 0.01 0.24 -0.04 4.32 4.60 2b31A1 THR 184 HG23 0.10 -0.01 -0.04 -0.04 1.22 1.22 2b31A1 TYR 185 H -0.63 0.11 -0.14 -0.55 8.29 7.08 2b31A1 TYR 185 HA -0.05 0.20 0.50 -0.75 4.56 4.46 2b31A1 TYR 185 HB2 0.12 -0.03 -0.00 -0.04 3.06 3.11 2b31A1 TYR 185 HB3 0.01 0.21 -0.08 -0.04 2.98 3.07 2b31A1 TYR 185 HD2 0.05 0.11 -0.49 -0.04 7.15 6.78 2b31A1 TYR 185 HE2 -0.04 0.01 -0.22 -0.04 6.85 6.56 2b31A1 ASP 186 H -0.32 0.05 0.10 -0.55 8.40 7.68 2b31A1 ASP 186 HA 0.15 0.27 0.77 -0.75 4.63 5.07 2b31A1 ASP 186 HB2 -0.13 -0.04 0.07 -0.04 2.71 2.57 2b31A1 ASP 186 HB3 -0.10 0.00 0.11 -0.04 2.70 2.68 2b31A1 PHE 187 H -0.18 0.21 -0.32 -0.55 8.34 7.49 2b31A1 PHE 187 HA 0.01 -0.07 0.27 -0.75 4.62 4.06 2b31A1 PHE 187 HB2 0.12 0.32 0.02 -0.04 3.15 3.57 2b31A1 PHE 187 HB3 0.07 0.01 -0.12 -0.04 3.06 2.98 2b31A1 PHE 187 HD2 0.02 0.07 -0.10 -0.04 7.28 7.22 2b31A1 PHE 187 HE2 -0.00 0.09 -0.19 -0.04 7.38 7.23 2b31A1 PHE 187 HZ 0.01 0.09 -0.15 -0.04 7.32 7.23 2b31A1 HIS 188 H 0.44 0.14 -0.21 -0.55 8.41 8.24 2b31A1 HIS 188 HA 0.22 0.06 0.45 -0.75 4.63 4.61 2b31A1 HIS 188 HB2 0.28 0.01 -0.39 -0.04 3.26 3.12 2b31A1 HIS 188 HB3 0.35 0.00 -0.07 -0.04 3.20 3.44 2b31A1 HIS 188 HD2 0.32 0.02 -0.25 -0.04 6.97 7.02 2b31A1 HIS 188 HE1 -0.06 -0.03 -0.29 -0.04 7.75 7.33 2b31A1 GLY 189 H -0.02 0.65 -0.03 -0.55 8.43 8.49 2b31A1 GLY 189 HA2 0.00 -0.02 0.41 -0.51 4.01 3.89 2b31A1 GLY 189 HA3 -0.17 -0.03 0.27 -0.51 4.01 3.57 2b31A1 ALA 190 H 0.02 0.12 0.14 -0.55 8.40 8.13 2b31A1 ALA 190 HA 0.12 0.06 0.38 -0.75 4.34 4.15 2b31A1 ALA 190 HB3 0.03 -0.03 0.02 -0.04 1.41 1.39 2b31A1 TRP 191 H 0.18 -0.01 0.09 -0.55 7.97 7.69 2b31A1 TRP 191 HA 0.04 0.10 0.78 -0.75 4.62 4.78 2b31A1 TRP 191 HB2 0.00 -0.05 0.20 -0.04 3.23 3.35 2b31A1 TRP 191 HB3 0.01 -0.05 0.21 -0.04 3.23 3.36 2b31A1 TRP 191 HD1 -0.14 0.17 -0.20 -0.04 7.22 7.01 2b31A1 TRP 191 HE1 -0.18 -0.03 -0.01 -0.04 10.20 9.93 2b31A1 TRP 191 HE3 -0.00 0.01 0.05 -0.04 7.59 7.60 2b31A1 TRP 191 HZ2 -0.05 -0.03 -0.00 -0.04 7.44 7.32 2b31A1 TRP 191 HZ3 -0.01 -0.00 0.01 -0.04 7.13 7.09 2b31A1 TRP 191 HH2 -0.02 -0.02 0.00 -0.04 7.19 7.11 2b31A1 ARG 192 H -0.36 -0.01 0.09 -0.55 8.46 7.63 2b31A1 ARG 192 HA -0.27 -0.08 0.38 -0.75 4.34 3.62 2b31A1 ARG 192 HB2 -1.02 0.00 0.02 -0.04 1.90 0.87 2b31A1 ARG 192 HB3 -0.36 0.02 -0.13 -0.04 1.80 1.29 2b31A1 ARG 192 HG2 -1.77 -0.02 0.07 -0.04 1.67 -0.10 2b31A1 ARG 192 HG3 -0.77 0.00 0.00 -0.04 1.67 0.86 2b31A1 ARG 192 HD2 -0.43 0.02 0.02 -0.04 3.22 2.79 2b31A1 ARG 192 HD3 -0.32 -0.05 0.06 -0.04 3.22 2.87 2b31A1 GLN 193 H -0.15 0.07 0.07 -0.55 8.47 7.91 2b31A1 GLN 193 HA -0.06 0.23 0.58 -0.75 4.36 4.36 2b31A1 GLN 193 HB2 -0.07 0.10 0.29 -0.04 2.15 2.43 2b31A1 GLN 193 HB3 -0.04 0.05 0.06 -0.04 2.02 2.06 2b31A1 GLN 193 HG2 -0.08 -0.02 0.08 -0.04 2.40 2.34 2b31A1 GLN 193 HG3 -0.12 -0.07 0.12 -0.04 2.39 2.28 2b31A1 GLN 193 HE21 -0.05 -0.03 0.06 -0.04 6.97 6.91 2b31A1 GLN 193 HE22 -0.04 0.04 0.08 -0.04 7.69 7.73 2b31A1 THR 194 H -0.07 0.52 -0.17 -0.55 8.28 8.01 2b31A1 THR 194 HA -0.22 0.30 0.69 -0.75 4.39 4.42 2b31A1 THR 194 HB -0.14 0.04 -0.09 -0.04 4.32 4.08 2b31A1 THR 194 HG23 -0.13 0.07 -0.08 -0.04 1.22 1.04 2b31A1 VAL 195 H -0.46 0.54 -0.02 -0.55 8.24 7.75 2b31A1 VAL 195 HA -1.27 0.07 0.36 -0.75 4.13 2.53 2b31A1 VAL 195 HB -0.77 -0.02 -0.04 -0.04 2.12 1.26 2b31A1 VAL 195 HG13 -2.37 -0.03 -0.28 -0.04 0.97 -1.75 2b31A1 VAL 195 HG23 -0.94 0.03 -0.18 -0.04 0.95 -0.18 2b31A1 GLY 196 H -0.70 0.32 0.13 -0.55 8.43 7.64 2b31A1 GLY 196 HA2 -0.17 -0.04 0.31 -0.51 4.01 3.60 2b31A1 GLY 196 HA3 -0.55 0.12 0.25 -0.51 4.01 3.33 2b31A1 HIS 197 H 0.19 0.14 0.08 -0.55 8.41 8.28 2b31A1 HIS 197 HA 0.41 0.14 0.76 -0.75 4.63 5.19 2b31A1 HIS 197 HB2 0.48 -0.02 0.00 -0.04 3.26 3.68 2b31A1 HIS 197 HB3 0.11 0.01 0.04 -0.04 3.20 3.32 2b31A1 HIS 197 HD2 0.33 0.01 -0.16 -0.04 6.97 7.11 2b31A1 HIS 197 HE1 -0.30 0.07 -0.13 -0.04 7.75 7.34 2b31A1 HIS 198 H 0.26 0.20 0.15 -0.55 8.41 8.47 2b31A1 HIS 198 HA 0.35 -0.27 0.35 -0.75 4.63 4.30 2b31A1 HIS 198 HB2 0.18 0.12 0.01 -0.04 3.26 3.53 2b31A1 HIS 198 HB3 0.19 0.10 0.06 -0.04 3.20 3.51 2b31A1 HIS 198 HD2 -0.14 0.01 0.15 -0.04 6.97 6.95 2b31A1 HIS 198 HE1 -0.49 -0.03 -0.01 -0.04 7.75 7.18 2b31A1 SER 199 H 0.16 0.02 -0.27 -0.55 8.46 7.82 2b31A1 SER 199 HA 0.28 0.17 0.83 -0.75 4.49 5.02 2b31A1 SER 199 HB2 0.06 0.17 0.25 -0.04 3.95 4.39 2b31A1 SER 199 HB3 0.01 -0.02 0.02 -0.04 3.93 3.89 2b31A1 PRO 200 HA -0.26 0.09 0.51 -0.51 4.44 4.26 2b31A1 PRO 200 HB2 -0.12 0.05 0.04 -0.04 2.28 2.21 2b31A1 PRO 200 HB3 -0.13 -0.08 0.04 -0.04 2.02 1.81 2b31A1 PRO 200 HG2 -0.13 0.06 0.04 -0.04 2.03 1.96 2b31A1 PRO 200 HG3 -0.04 0.09 0.02 -0.04 2.03 2.05 2b31A1 PRO 200 HD2 0.32 0.06 -0.22 -0.04 3.68 3.81 2b31A1 PRO 200 HD3 0.22 0.33 -0.33 -0.04 3.65 3.83 2b31A1 LEU 201 H -0.19 0.41 0.31 -0.55 8.37 8.34 2b31A1 LEU 201 HA -0.33 0.01 0.71 -0.75 4.35 4.00 2b31A1 LEU 201 HB2 -0.32 0.08 0.21 -0.04 1.64 1.57 2b31A1 LEU 201 HB3 -0.40 0.15 0.22 -0.04 1.64 1.57 2b31A1 LEU 201 HG -1.79 -0.06 -0.18 -0.04 1.64 -0.44 2b31A1 LEU 201 HD13 -0.78 -0.03 0.13 -0.04 0.93 0.20 2b31A1 LEU 201 HD23 -0.37 0.01 -0.03 -0.04 0.89 0.46 2b31A1 PHE 202 H -0.09 0.08 0.19 -0.55 8.34 7.97 2b31A1 PHE 202 HA -0.09 0.18 0.88 -0.75 4.62 4.83 2b31A1 PHE 202 HB2 -0.06 0.17 0.15 -0.04 3.15 3.37 2b31A1 PHE 202 HB3 -0.05 -0.19 0.20 -0.04 3.06 2.98 2b31A1 PHE 202 HD2 -0.04 0.04 0.05 -0.04 7.28 7.29 2b31A1 PHE 202 HE2 0.03 0.03 -0.02 -0.04 7.38 7.39 2b31A1 PHE 202 HZ 0.09 0.04 -0.02 -0.04 7.32 7.40 2b31A1 ARG 203 H 0.15 0.17 0.10 -0.55 8.46 8.33 2b31A1 ARG 203 HA -0.05 0.24 0.34 -0.75 4.34 4.11 2b31A1 ARG 203 HB2 -0.01 0.06 0.06 -0.04 1.90 1.97 2b31A1 ARG 203 HB3 -0.01 -0.07 0.05 -0.04 1.80 1.73 2b31A1 ARG 203 HG2 -0.06 -0.04 -0.35 -0.04 1.67 1.17 2b31A1 ARG 203 HG3 -0.10 0.04 -0.03 -0.04 1.67 1.54 2b31A1 ARG 203 HD2 -0.08 0.12 -0.06 -0.04 3.22 3.16 2b31A1 ARG 203 HD3 -0.08 -0.01 -0.02 -0.04 3.22 3.07 2b31A1 GLY 204 H 0.05 0.08 -0.47 -0.55 8.43 7.54 2b31A1 GLY 204 HA2 -0.01 -0.14 0.18 -0.51 4.01 3.54 2b31A1 GLY 204 HA3 -0.08 0.12 0.35 -0.51 4.01 3.89 2b31A1 ASN 205 H -0.02 0.04 -0.18 -0.55 8.53 7.82 2b31A1 ASN 205 HA -0.05 0.18 0.17 -0.75 4.76 4.31 2b31A1 ASN 205 HB2 -0.04 0.05 0.08 -0.04 2.88 2.92 2b31A1 ASN 205 HB3 -0.04 -0.08 0.05 -0.04 2.79 2.68 2b31A1 ASN 205 HD21 -0.02 0.03 -0.16 -0.04 7.03 6.84 2b31A1 ASN 205 HD22 -0.02 -0.11 -0.24 -0.04 7.74 7.33 2b31A1 SER 206 H -0.03 0.48 -0.47 -0.55 8.46 7.88 2b31A1 SER 206 HA -0.02 0.16 0.75 -0.75 4.49 4.61 2b31A1 SER 206 HB2 0.00 -0.10 -0.01 -0.04 3.95 3.80 2b31A1 SER 206 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.89 2b31A1 ASP 207 H -0.06 0.44 0.09 -0.55 8.40 8.32 2b31A1 ASP 207 HA -0.06 0.07 0.82 -0.75 4.63 4.70 2b31A1 ASP 207 HB2 -0.09 -0.06 0.04 -0.04 2.71 2.56 2b31A1 ASP 207 HB3 -0.09 0.23 0.12 -0.04 2.70 2.92 2b31A1 ALA 208 H -0.06 0.09 0.08 -0.55 8.40 7.96 2b31A1 ALA 208 HA -0.08 0.27 0.82 -0.75 4.34 4.59 2b31A1 ALA 208 HB3 -0.06 0.02 -0.02 -0.04 1.41 1.31 2b31A1 SER 209 H -0.08 0.02 0.03 -0.55 8.46 7.88 2b31A1 SER 209 HA -0.09 0.13 0.38 -0.75 4.49 4.15 2b31A1 SER 209 HB2 -0.06 0.01 0.10 -0.04 3.95 3.95 2b31A1 SER 209 HB3 -0.07 -0.04 0.11 -0.04 3.93 3.89 2b31A1 SER 210 H -0.11 0.13 -0.09 -0.55 8.46 7.84 2b31A1 SER 210 HA -0.27 0.20 1.08 -0.75 4.49 4.75 2b31A1 SER 210 HB2 -0.04 0.04 0.00 -0.04 3.95 3.91 2b31A1 SER 210 HB3 -0.05 0.01 0.07 -0.04 3.93 3.92 2b31A1 ARG 212 H -0.58 0.29 0.03 -0.55 8.46 7.65 2b31A1 ARG 212 HA -0.25 0.19 0.45 -0.75 4.34 3.96 2b31A1 ARG 212 HB2 -0.25 0.09 -0.01 -0.04 1.90 1.69 2b31A1 ARG 212 HB3 -0.57 0.03 0.06 -0.04 1.80 1.27 2b31A1 ARG 212 HG2 -0.15 0.04 -0.04 -0.04 1.67 1.48 2b31A1 ARG 212 HG3 -0.38 -0.02 -0.29 -0.04 1.67 0.95 2b31A1 ARG 212 HD2 -0.10 -0.01 0.12 -0.04 3.22 3.18 2b31A1 ARG 212 HD3 -0.06 0.00 0.01 -0.04 3.22 3.13 2b31A1 PHE 213 H -0.74 0.06 -0.16 -0.55 8.34 6.95 2b31A1 PHE 213 HA -1.21 0.13 0.43 -0.75 4.62 3.22 2b31A1 PHE 213 HB2 -0.27 0.00 0.01 -0.04 3.15 2.85 2b31A1 PHE 213 HB3 -0.39 -0.08 0.15 -0.04 3.06 2.70 2b31A1 PHE 213 HD2 -1.11 0.02 -0.02 -0.04 7.28 6.13 2b31A1 PHE 213 HE2 -0.17 0.05 -0.01 -0.04 7.38 7.21 2b31A1 PHE 213 HZ -0.12 0.06 -0.00 -0.04 7.32 7.22 2b31A1 SER 214 H -0.25 0.21 -0.66 -0.55 8.46 7.22 2b31A1 SER 214 HA -0.82 0.09 0.79 -0.75 4.49 3.80 2b31A1 SER 214 HB2 -0.19 0.13 0.09 -0.04 3.95 3.94 2b31A1 SER 214 HB3 -0.28 -0.01 -0.05 -0.04 3.93 3.55 2b31A1 ASN 215 H -0.96 0.29 0.06 -0.55 8.53 7.38 2b31A1 ASN 215 HA -0.41 0.21 0.28 -0.75 4.76 4.08 2b31A1 ASN 215 HB2 -0.16 0.02 -0.47 -0.04 2.88 2.23 2b31A1 ASN 215 HB3 -0.20 0.24 -0.03 -0.04 2.79 2.75 2b31A1 ASN 215 HD21 -0.13 0.05 -0.24 -0.04 7.03 6.67 2b31A1 ASN 215 HD22 -0.18 0.34 -0.36 -0.04 7.74 7.50 2b31A1 ALA 216 H -0.02 0.53 0.22 -0.55 8.40 8.58 2b31A1 ALA 216 HA 0.15 -0.03 0.46 -0.75 4.34 4.16 2b31A1 ALA 216 HB3 -0.16 0.04 0.21 -0.04 1.41 1.47 2b31A1 ASP 217 H -0.28 0.58 0.02 -0.55 8.40 8.17 2b31A1 ASP 217 HA 0.11 0.03 0.30 -0.75 4.63 4.31 2b31A1 ASP 217 HB2 -0.19 0.10 0.16 -0.04 2.71 2.74 2b31A1 ASP 217 HB3 0.11 -0.10 0.10 -0.04 2.70 2.76 2b31A1 TYR 218 H 0.13 0.13 -0.23 -0.55 8.29 7.77 2b31A1 TYR 218 HA 0.08 0.01 0.38 -0.75 4.56 4.28 2b31A1 TYR 218 HB2 -0.00 0.08 0.06 -0.04 3.06 3.16 2b31A1 TYR 218 HB3 -0.03 0.07 0.06 -0.04 2.98 3.04 2b31A1 TYR 218 HD2 0.04 0.06 -0.08 -0.04 7.15 7.14 2b31A1 TYR 218 HE2 -0.20 -0.03 -0.03 -0.04 6.85 6.55 2b31A1 ALA 219 H 0.20 0.44 -0.05 -0.55 8.40 8.44 2b31A1 ALA 219 HA 0.19 -0.06 0.36 -0.75 4.34 4.08 2b31A1 ALA 219 HB3 0.23 0.02 0.15 -0.04 1.41 1.78 2b31A1 VAL 220 H 0.11 0.71 -0.09 -0.55 8.24 8.42 2b31A1 VAL 220 HA 0.06 -0.03 0.33 -0.75 4.13 3.74 2b31A1 VAL 220 HB 0.21 0.06 0.12 -0.04 2.12 2.48 2b31A1 VAL 220 HG13 0.06 0.00 -0.17 -0.04 0.97 0.82 2b31A1 VAL 220 HG23 0.20 0.02 -0.00 -0.04 0.95 1.12 2b31A1 SER 221 H 0.05 0.53 0.05 -0.55 8.46 8.55 2b31A1 SER 221 HA 0.00 0.02 0.39 -0.75 4.49 4.15 2b31A1 SER 221 HB2 -0.09 0.07 0.20 -0.04 3.95 4.09 2b31A1 SER 221 HB3 -0.02 -0.05 0.06 -0.04 3.93 3.88 2b31A1 TYR 222 H -0.11 0.67 -0.17 -0.55 8.29 8.14 2b31A1 TYR 222 HA -0.18 -0.03 0.32 -0.75 4.56 3.91 2b31A1 TYR 222 HB2 -0.59 0.06 0.07 -0.04 3.06 2.55 2b31A1 TYR 222 HB3 -0.14 0.13 0.13 -0.04 2.98 3.06 2b31A1 TYR 222 HD2 -0.07 0.01 -0.03 -0.04 7.15 7.02 2b31A1 TYR 222 HE2 -0.02 -0.00 -0.03 -0.04 6.85 6.76 2b31A1 MET 223 H 0.01 0.63 0.02 -0.55 8.47 8.58 2b31A1 MET 223 HA -0.18 -0.09 0.36 -0.75 4.52 3.86 2b31A1 MET 223 HB2 -0.02 0.20 0.12 -0.04 2.15 2.42 2b31A1 MET 223 HB3 -0.05 -0.06 -0.04 -0.04 2.03 1.83 2b31A1 MET 223 HG2 0.02 0.10 0.08 -0.04 2.63 2.79 2b31A1 MET 223 HG3 -0.00 -0.05 -0.06 -0.04 2.56 2.41 2b31A1 MET 223 HE3 -0.08 -0.01 -0.10 -0.04 2.10 1.88 2b31A1 LEU 224 H -0.04 0.52 -0.30 -0.55 8.37 8.00 2b31A1 LEU 224 HA -0.05 0.20 0.47 -0.75 4.35 4.23 2b31A1 LEU 224 HB2 -0.03 0.15 0.19 -0.04 1.64 1.91 2b31A1 LEU 224 HB3 -0.03 -0.05 0.04 -0.04 1.64 1.56 2b31A1 LEU 224 HG -0.01 0.13 -0.01 -0.04 1.64 1.71 2b31A1 LEU 224 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.81 2b31A1 LEU 224 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.81 2b31A1 ARG 225 H -0.08 0.47 -0.01 -0.55 8.46 8.29 2b31A1 ARG 225 HA -0.05 0.02 0.42 -0.75 4.34 3.98 2b31A1 ARG 225 HB2 -0.03 0.01 0.13 -0.04 1.90 1.97 2b31A1 ARG 225 HB3 -0.13 0.05 0.17 -0.04 1.80 1.85 2b31A1 ARG 225 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.63 2b31A1 ARG 225 HG3 0.02 -0.07 -0.02 -0.04 1.67 1.56 2b31A1 ARG 225 HD2 -0.01 -0.06 -0.07 -0.04 3.22 3.03 2b31A1 ARG 225 HD3 -0.08 0.04 -0.46 -0.04 3.22 2.67 2b31A1 LEU 226 H -0.27 0.64 -0.00 -0.55 8.37 8.18 2b31A1 LEU 226 HA -0.17 -0.02 0.34 -0.75 4.35 3.75 2b31A1 LEU 226 HB2 -0.29 0.09 0.09 -0.04 1.64 1.49 2b31A1 LEU 226 HB3 -0.17 -0.16 -0.03 -0.04 1.64 1.25 2b31A1 LEU 226 HG -0.24 -0.07 -0.01 -0.04 1.64 1.28 2b31A1 LEU 226 HD13 -0.28 -0.00 -0.01 -0.04 0.93 0.60 2b31A1 LEU 226 HD23 -0.98 0.02 -0.14 -0.04 0.89 -0.25 2b31A1 GLY 227 H -0.09 0.33 -0.76 -0.55 8.43 7.36 2b31A1 GLY 227 HA2 -0.05 0.06 0.20 -0.51 4.01 3.72 2b31A1 GLY 227 HA3 -0.06 0.07 0.91 -0.51 4.01 4.42 2b31A1 ALA 228 H -0.07 0.32 0.01 -0.55 8.40 8.11 2b31A1 ALA 228 HA -0.04 0.10 0.36 -0.75 4.34 4.01 2b31A1 ALA 228 HB3 -0.05 -0.03 -0.08 -0.04 1.41 1.21 2b31A1 PRO 229 HA -0.02 0.14 0.75 -0.51 4.44 4.80 2b31A1 PRO 229 HB2 -0.01 -0.07 0.01 -0.04 2.28 2.17 2b31A1 PRO 229 HB3 -0.02 0.09 0.07 -0.04 2.02 2.12 2b31A1 PRO 229 HG2 -0.00 -0.07 0.04 -0.04 2.03 1.96 2b31A1 PRO 229 HG3 -0.01 0.12 0.02 -0.04 2.03 2.12 2b31A1 PRO 229 HD2 -0.02 0.02 0.16 -0.04 3.68 3.80 2b31A1 PRO 229 HD3 -0.03 0.26 0.18 -0.04 3.65 4.02 2b31A1 ALA 230 H -0.01 0.20 0.17 -0.55 8.40 8.21 2b31A1 ALA 230 HA 0.01 -0.02 0.36 -0.75 4.34 3.94 2b31A1 ALA 230 HB3 0.00 0.08 0.11 -0.04 1.41 1.57 2b31A1 ASN 231 H 0.00 0.06 -0.21 -0.55 8.53 7.84 2b31A1 ASN 231 HA 0.02 0.14 0.38 -0.75 4.76 4.55 2b31A1 ASN 231 HB2 0.00 0.04 0.18 -0.04 2.88 3.07 2b31A1 ASN 231 HB3 -0.00 0.00 0.08 -0.04 2.79 2.83 2b31A1 ASN 231 HD21 -0.00 0.01 -0.02 -0.04 7.03 6.98 2b31A1 ASN 231 HD22 -0.00 -0.05 0.03 -0.04 7.74 7.68 2b31A1 LYS 232 H 0.02 0.31 -0.58 -0.55 8.42 7.62 2b31A1 LYS 232 HA 0.08 0.26 0.85 -0.75 4.32 4.75 2b31A1 LYS 232 HB2 0.02 0.07 0.02 -0.04 1.87 1.94 2b31A1 LYS 232 HB3 0.05 -0.16 -0.04 -0.04 1.79 1.61 2b31A1 LYS 232 HG2 0.06 0.16 -0.05 -0.04 1.46 1.59 2b31A1 LYS 232 HG3 0.03 -0.10 -0.24 -0.04 1.46 1.10 2b31A1 LYS 232 HD2 0.00 -0.14 0.00 -0.04 1.69 1.51 2b31A1 LYS 232 HD3 0.02 0.09 0.00 -0.04 1.68 1.75 2b31A1 LYS 232 HE2 0.01 -0.16 -0.02 -0.04 2.99 2.79 2b31A1 LYS 232 HE3 -0.01 0.04 0.06 -0.04 2.99 3.04 2b31A1 LEU 233 H 0.03 0.27 0.12 -0.55 8.37 8.25 2b31A1 LEU 233 HA 0.05 0.06 0.62 -0.75 4.35 4.32 2b31A1 LEU 233 HB2 0.02 0.14 0.18 -0.04 1.64 1.94 2b31A1 LEU 233 HB3 0.03 -0.08 -0.09 -0.04 1.64 1.47 2b31A1 LEU 233 HG 0.00 0.03 -0.18 -0.04 1.64 1.45 2b31A1 LEU 233 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.75 2b31A1 LEU 233 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 2b31A1 VAL 234 H 0.07 0.55 0.36 -0.55 8.24 8.68 2b31A1 VAL 234 HA 0.04 0.24 0.84 -0.75 4.13 4.49 2b31A1 VAL 234 HB 0.12 -0.01 0.04 -0.04 2.12 2.23 2b31A1 VAL 234 HG13 0.02 -0.04 -0.61 -0.04 0.97 0.30 2b31A1 VAL 234 HG23 -0.06 0.03 -0.42 -0.04 0.95 0.46 2b31A1 MET 235 H 0.05 0.55 0.28 -0.55 8.47 8.81 2b31A1 MET 235 HA 0.06 0.03 0.88 -0.75 4.52 4.73 2b31A1 MET 235 HB2 0.09 0.02 0.09 -0.04 2.15 2.30 2b31A1 MET 235 HB3 0.07 0.03 0.15 -0.04 2.03 2.25 2b31A1 MET 235 HG2 0.06 0.14 -0.18 -0.04 2.63 2.61 2b31A1 MET 235 HG3 0.07 -0.06 0.09 -0.04 2.56 2.62 2b31A1 MET 235 HE3 0.04 0.03 -0.04 -0.04 2.10 2.09 2b31A1 GLY 236 H 0.04 0.30 0.39 -0.55 8.43 8.61 2b31A1 GLY 236 HA2 0.20 0.04 0.47 -0.51 4.01 4.21 2b31A1 GLY 236 HA3 0.08 -0.03 0.39 -0.51 4.01 3.94 2b31A1 ILE 237 H 0.23 1.02 0.53 -0.55 8.25 9.49 2b31A1 ILE 237 HA 0.15 0.24 1.01 -0.75 4.18 4.82 2b31A1 ILE 237 HB 0.09 -0.03 0.09 -0.04 1.89 2.01 2b31A1 ILE 237 HG12 0.05 0.03 -0.05 -0.04 1.49 1.47 2b31A1 ILE 237 HG13 0.08 0.07 -0.34 -0.04 1.21 0.98 2b31A1 ILE 237 HG23 0.03 0.01 -0.03 -0.04 0.93 0.89 2b31A1 ILE 237 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.77 2b31A1 PRO 238 HA 0.00 0.04 0.78 -0.51 4.44 4.74 2b31A1 PRO 238 HB2 -0.81 -0.01 0.09 -0.04 2.28 1.51 2b31A1 PRO 238 HB3 -0.46 0.00 0.02 -0.04 2.02 1.54 2b31A1 PRO 238 HG2 -0.09 0.00 0.05 -0.04 2.03 1.95 2b31A1 PRO 238 HG3 -0.02 0.07 0.07 -0.04 2.03 2.10 2b31A1 PRO 238 HD2 0.04 0.09 0.26 -0.04 3.68 4.04 2b31A1 PRO 238 HD3 0.19 0.26 0.14 -0.04 3.65 4.20 2b31A1 THR 239 H 0.18 0.17 0.22 -0.55 8.28 8.30 2b31A1 THR 239 HA -0.05 0.15 0.75 -0.75 4.39 4.49 2b31A1 THR 239 HB 0.10 0.20 -0.04 -0.04 4.32 4.54 2b31A1 THR 239 HG23 0.12 0.03 -0.19 -0.04 1.22 1.14 2b31A1 PHE 240 H -0.31 0.07 0.11 -0.55 8.34 7.66 2b31A1 PHE 240 HA 0.01 0.19 0.98 -0.75 4.62 5.05 2b31A1 PHE 240 HB2 -0.04 0.06 0.10 -0.04 3.15 3.23 2b31A1 PHE 240 HB3 0.02 -0.06 -0.04 -0.04 3.06 2.94 2b31A1 PHE 240 HD2 -0.02 0.03 -0.15 -0.04 7.28 7.10 2b31A1 PHE 240 HE2 -0.43 0.02 -0.09 -0.04 7.38 6.83 2b31A1 PHE 240 HZ -0.38 0.00 -0.14 -0.04 7.32 6.76 2b31A1 GLY 241 H 0.13 0.55 0.32 -0.55 8.43 8.89 2b31A1 GLY 241 HA2 -0.01 0.19 1.09 -0.51 4.01 4.77 2b31A1 GLY 241 HA3 -0.00 0.00 0.29 -0.51 4.01 3.78 2b31A1 ARG 242 H -0.13 0.38 0.35 -0.55 8.46 8.51 2b31A1 ARG 242 HA -0.16 0.36 1.00 -0.75 4.34 4.79 2b31A1 ARG 242 HB2 -0.58 -0.10 0.18 -0.04 1.90 1.36 2b31A1 ARG 242 HB3 -0.14 -0.03 0.18 -0.04 1.80 1.77 2b31A1 ARG 242 HG2 -0.09 0.05 0.06 -0.04 1.67 1.64 2b31A1 ARG 242 HG3 -0.18 0.26 0.24 -0.04 1.67 1.94 2b31A1 ARG 242 HD2 -0.31 -0.09 -0.01 -0.04 3.22 2.77 2b31A1 ARG 242 HD3 -0.02 0.02 0.01 -0.04 3.22 3.19 2b31A1 SER 243 H -0.25 0.38 0.10 -0.55 8.46 8.14 2b31A1 SER 243 HA -0.20 0.29 1.18 -0.75 4.49 5.01 2b31A1 SER 243 HB2 -0.09 0.04 -0.02 -0.04 3.95 3.84 2b31A1 SER 243 HB3 -0.18 -0.02 -0.23 -0.04 3.93 3.46 2b31A1 PHE 244 H 0.19 0.58 0.38 -0.55 8.34 8.93 2b31A1 PHE 244 HA 0.09 0.13 0.89 -0.75 4.62 4.98 2b31A1 PHE 244 HB2 0.18 -0.08 -0.04 -0.04 3.15 3.17 2b31A1 PHE 244 HB3 0.06 0.09 -0.05 -0.04 3.06 3.11 2b31A1 PHE 244 HD2 0.33 0.03 -0.07 -0.04 7.28 7.54 2b31A1 PHE 244 HE2 0.24 0.07 -0.03 -0.04 7.38 7.62 2b31A1 PHE 244 HZ 0.06 0.03 -0.06 -0.04 7.32 7.31 2b31A1 THR 245 H 0.22 0.69 0.09 -0.55 8.28 8.73 2b31A1 THR 245 HA 0.16 0.15 0.97 -0.75 4.39 4.92 2b31A1 THR 245 HB 0.10 -0.07 0.13 -0.04 4.32 4.44 2b31A1 THR 245 HG23 0.08 0.04 0.01 -0.04 1.22 1.30 2b31A1 LEU 246 H 0.16 0.58 0.25 -0.55 8.37 8.82 2b31A1 LEU 246 HA 0.04 0.09 0.43 -0.75 4.35 4.15 2b31A1 LEU 246 HB2 0.11 -0.03 0.11 -0.04 1.64 1.80 2b31A1 LEU 246 HB3 0.06 -0.02 0.17 -0.04 1.64 1.80 2b31A1 LEU 246 HG 0.25 -0.07 -0.17 -0.04 1.64 1.61 2b31A1 LEU 246 HD13 0.21 0.03 -0.11 -0.04 0.93 1.03 2b31A1 LEU 246 HD23 -0.06 0.02 -0.08 -0.04 0.89 0.73 2b31A1 ALA 247 H -0.00 0.38 0.22 -0.55 8.40 8.44 2b31A1 ALA 247 HA 0.02 0.15 0.74 -0.75 4.34 4.49 2b31A1 ALA 247 HB3 -0.01 -0.00 -0.16 -0.04 1.41 1.20 2b31A1 SER 248 H 0.02 0.30 0.10 -0.55 8.46 8.33 2b31A1 SER 248 HA 0.02 0.09 0.38 -0.75 4.49 4.21 2b31A1 SER 248 HB2 0.00 -0.07 0.22 -0.04 3.95 4.05 2b31A1 SER 248 HB3 -0.01 0.25 -0.13 -0.04 3.93 3.99 2b31A1 SER 249 H 0.02 0.15 0.15 -0.55 8.46 8.23 2b31A1 SER 249 HA 0.05 0.14 0.41 -0.75 4.49 4.34 2b31A1 SER 249 HB2 0.03 -0.01 0.00 -0.04 3.95 3.93 2b31A1 SER 249 HB3 0.04 0.03 0.10 -0.04 3.93 4.05 2b31A1 LYS 250 H 0.01 -0.04 -0.33 -0.55 8.42 7.52 2b31A1 LYS 250 HA 0.03 -0.01 0.39 -0.75 4.32 3.98 2b31A1 LYS 250 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.88 2b31A1 LYS 250 HB3 -0.03 0.04 -0.00 -0.04 1.79 1.75 2b31A1 LYS 250 HG2 -0.03 0.02 -0.11 -0.04 1.46 1.30 2b31A1 LYS 250 HG3 0.00 -0.09 0.06 -0.04 1.46 1.39 2b31A1 LYS 250 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 2b31A1 LYS 250 HD3 -0.03 0.05 -0.05 -0.04 1.68 1.60 2b31A1 LYS 250 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 2b31A1 LYS 250 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 2b31A1 THR 251 H 0.07 -0.04 0.20 -0.55 8.28 7.96 2b31A1 THR 251 HA 0.10 0.23 0.81 -0.75 4.39 4.78 2b31A1 THR 251 HB 0.18 0.03 0.02 -0.04 4.32 4.51 2b31A1 THR 251 HG23 0.44 -0.03 -0.19 -0.04 1.22 1.40 2b31A1 ASP 252 H 0.04 -0.05 0.08 -0.55 8.40 7.92 2b31A1 ASP 252 HA 0.16 0.16 0.60 -0.75 4.63 4.80 2b31A1 ASP 252 HB2 0.08 -0.11 0.17 -0.04 2.71 2.81 2b31A1 ASP 252 HB3 0.07 0.01 0.07 -0.04 2.70 2.81 2b31A1 VAL 253 H 0.11 0.07 0.10 -0.55 8.24 7.97 2b31A1 VAL 253 HA -0.06 0.04 0.29 -0.75 4.13 3.65 2b31A1 VAL 253 HB -0.04 0.07 -0.01 -0.04 2.12 2.10 2b31A1 VAL 253 HG13 0.12 -0.01 0.05 -0.04 0.97 1.08 2b31A1 VAL 253 HG23 0.03 0.00 0.05 -0.04 0.95 0.99 2b31A1 GLY 254 H -0.18 0.24 0.12 -0.55 8.43 8.06 2b31A1 GLY 254 HA2 -0.13 0.02 0.34 -0.51 4.01 3.73 2b31A1 GLY 254 HA3 -0.10 0.10 0.55 -0.51 4.01 4.05 2b31A1 ALA 255 H -0.18 0.43 -0.37 -0.55 8.40 7.73 2b31A1 ALA 255 HA -0.11 0.01 0.25 -0.75 4.34 3.74 2b31A1 ALA 255 HB3 -0.20 -0.00 -0.23 -0.04 1.41 0.94 2b31A1 PRO 256 HA -0.14 0.28 0.68 -0.51 4.44 4.75 2b31A1 PRO 256 HB2 -0.06 0.07 -0.03 -0.04 2.28 2.22 2b31A1 PRO 256 HB3 -0.08 0.03 0.13 -0.04 2.02 2.07 2b31A1 PRO 256 HG2 -0.05 -0.08 -0.03 -0.04 2.03 1.83 2b31A1 PRO 256 HG3 -0.05 0.03 0.03 -0.04 2.03 2.00 2b31A1 PRO 256 HD2 -0.08 -0.01 0.15 -0.04 3.68 3.70 2b31A1 PRO 256 HD3 -0.08 0.15 0.14 -0.04 3.65 3.82 2b31A1 ILE 257 H -0.12 0.39 0.06 -0.55 8.25 8.03 2b31A1 ILE 257 HA -0.06 0.15 0.85 -0.75 4.18 4.37 2b31A1 ILE 257 HB -0.13 -0.06 -0.10 -0.04 1.89 1.56 2b31A1 ILE 257 HG12 -0.31 -0.01 -0.32 -0.04 1.49 0.81 2b31A1 ILE 257 HG13 -0.37 -0.01 -0.59 -0.04 1.21 0.19 2b31A1 ILE 257 HG23 0.09 -0.01 -0.07 -0.04 0.93 0.90 2b31A1 ILE 257 HD13 -1.14 -0.01 -0.39 -0.04 0.88 -0.70 2b31A1 SER 258 H 0.04 0.65 0.20 -0.55 8.46 8.80 2b31A1 SER 258 HA 0.01 0.11 0.82 -0.75 4.49 4.69 2b31A1 SER 258 HB2 0.03 -0.07 0.12 -0.04 3.95 3.98 2b31A1 SER 258 HB3 0.03 -0.00 -0.02 -0.04 3.93 3.89 2b31A1 GLY 259 H 0.10 0.23 0.18 -0.55 8.43 8.39 2b31A1 GLY 259 HA2 0.10 0.05 0.28 -0.51 4.01 3.93 2b31A1 GLY 259 HA3 0.08 0.10 0.56 -0.51 4.01 4.25 2b31A1 PRO 260 HA 0.12 0.22 0.67 -0.51 4.44 4.94 2b31A1 PRO 260 HB2 0.04 0.02 0.06 -0.04 2.28 2.36 2b31A1 PRO 260 HB3 0.02 0.02 0.16 -0.04 2.02 2.19 2b31A1 PRO 260 HG2 0.06 0.01 0.06 -0.04 2.03 2.11 2b31A1 PRO 260 HG3 0.09 0.10 0.08 -0.04 2.03 2.27 2b31A1 PRO 260 HD2 0.07 0.09 0.16 -0.04 3.68 3.96 2b31A1 PRO 260 HD3 0.09 0.14 0.23 -0.04 3.65 4.06 2b31A1 GLY 261 H -0.03 0.17 0.11 -0.55 8.43 8.13 2b31A1 GLY 261 HA2 0.08 0.18 0.39 -0.51 4.01 4.14 2b31A1 GLY 261 HA3 0.01 0.00 0.04 -0.51 4.01 3.55 2b31A1 ILE 262 H 0.06 0.11 0.06 -0.55 8.25 7.92 2b31A1 ILE 262 HA 0.03 0.11 0.48 -0.75 4.18 4.04 2b31A1 ILE 262 HB 0.04 0.04 0.08 -0.04 1.89 2.00 2b31A1 ILE 262 HG12 0.05 0.05 -0.33 -0.04 1.49 1.22 2b31A1 ILE 262 HG13 0.05 0.01 -0.08 -0.04 1.21 1.15 2b31A1 ILE 262 HG23 0.05 -0.00 0.01 -0.04 0.93 0.95 2b31A1 ILE 262 HD13 0.09 -0.03 0.01 -0.04 0.88 0.91 2b31A1 PRO 263 HA 0.01 0.16 0.25 -0.51 4.44 4.35 2b31A1 PRO 263 HB2 0.02 0.07 -0.09 -0.04 2.28 2.24 2b31A1 PRO 263 HB3 0.03 -0.15 -0.05 -0.04 2.02 1.81 2b31A1 PRO 263 HG2 0.02 0.08 -0.03 -0.04 2.03 2.06 2b31A1 PRO 263 HG3 0.02 -0.02 -0.16 -0.04 2.03 1.83 2b31A1 PRO 263 HD2 0.03 0.12 0.12 -0.04 3.68 3.91 2b31A1 PRO 263 HD3 0.03 0.17 0.21 -0.04 3.65 4.02 2b31A1 GLY 264 H 0.02 0.07 0.18 -0.55 8.43 8.15 2b31A1 GLY 264 HA2 0.04 0.22 0.69 -0.51 4.01 4.44 2b31A1 GLY 264 HA3 0.04 -0.10 0.42 -0.51 4.01 3.87 2b31A1 ARG 265 H 0.02 0.20 0.17 -0.55 8.46 8.30 2b31A1 ARG 265 HA -0.07 0.15 0.27 -0.75 4.34 3.94 2b31A1 ARG 265 HB2 -0.09 0.03 0.17 -0.04 1.90 1.96 2b31A1 ARG 265 HB3 -0.52 -0.01 0.02 -0.04 1.80 1.25 2b31A1 ARG 265 HG2 -0.16 0.03 0.11 -0.04 1.67 1.61 2b31A1 ARG 265 HG3 -0.10 0.04 0.04 -0.04 1.67 1.61 2b31A1 ARG 265 HD2 -0.47 -0.02 -0.04 -0.04 3.22 2.65 2b31A1 ARG 265 HD3 -0.15 0.03 0.01 -0.04 3.22 3.06 2b31A1 PHE 266 H 0.23 -0.16 -0.29 -0.55 8.34 7.57 2b31A1 PHE 266 HA 0.11 0.28 0.95 -0.75 4.62 5.21 2b31A1 PHE 266 HB2 0.23 -0.12 0.03 -0.04 3.15 3.25 2b31A1 PHE 266 HB3 0.18 0.08 -0.00 -0.04 3.06 3.27 2b31A1 PHE 266 HD2 0.16 0.10 0.01 -0.04 7.28 7.50 2b31A1 PHE 266 HE2 0.22 -0.01 -0.01 -0.04 7.38 7.55 2b31A1 PHE 266 HZ 0.27 0.05 -0.02 -0.04 7.32 7.58 2b31A1 THR 267 H 0.22 -0.15 -0.01 -0.55 8.28 7.79 2b31A1 THR 267 HA 0.16 0.16 0.48 -0.75 4.39 4.44 2b31A1 THR 267 HB 0.06 -0.18 0.18 -0.04 4.32 4.34 2b31A1 THR 267 HG23 0.03 -0.02 -0.17 -0.04 1.22 1.02 2b31A1 LYS 268 H 0.09 0.38 -0.29 -0.55 8.42 8.04 2b31A1 LYS 268 HA 0.05 0.00 0.25 -0.75 4.32 3.86 2b31A1 LYS 268 HB2 0.09 0.10 -0.23 -0.04 1.87 1.79 2b31A1 LYS 268 HB3 0.05 -0.03 0.13 -0.04 1.79 1.90 2b31A1 LYS 268 HG2 0.04 -0.02 -0.06 -0.04 1.46 1.39 2b31A1 LYS 268 HG3 0.07 0.04 -0.26 -0.04 1.46 1.27 2b31A1 LYS 268 HD2 0.09 0.02 -0.04 -0.04 1.69 1.71 2b31A1 LYS 268 HD3 0.05 -0.03 -0.01 -0.04 1.68 1.65 2b31A1 LYS 268 HE2 0.05 -0.03 0.02 -0.04 2.99 2.99 2b31A1 LYS 268 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.96 2b31A1 GLU 269 H 0.03 -0.02 -0.08 -0.55 8.60 7.98 2b31A1 GLU 269 HA 0.02 0.05 0.55 -0.75 4.29 4.16 2b31A1 GLU 269 HB2 0.03 0.25 -0.24 -0.04 2.09 2.09 2b31A1 GLU 269 HB3 0.01 -0.12 -0.10 -0.04 1.99 1.74 2b31A1 GLU 269 HG2 -0.01 0.12 -0.06 -0.04 2.34 2.34 2b31A1 GLU 269 HG3 -0.00 0.01 0.09 -0.04 2.34 2.40 2b31A1 LYS 270 H 0.01 0.13 0.12 -0.55 8.42 8.13 2b31A1 LYS 270 HA 0.00 0.13 0.37 -0.75 4.32 4.07 2b31A1 LYS 270 HB2 0.01 -0.03 0.13 -0.04 1.87 1.95 2b31A1 LYS 270 HB3 0.02 0.05 0.04 -0.04 1.79 1.86 2b31A1 LYS 270 HG2 0.02 0.11 0.05 -0.04 1.46 1.60 2b31A1 LYS 270 HG3 0.02 -0.09 0.07 -0.04 1.46 1.42 2b31A1 LYS 270 HD2 0.03 0.04 0.01 -0.04 1.69 1.73 2b31A1 LYS 270 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 2b31A1 LYS 270 HE2 0.02 -0.05 0.05 -0.04 2.99 2.97 2b31A1 LYS 270 HE3 0.03 0.00 0.03 -0.04 2.99 3.01 2b31A1 GLY 271 H -0.02 0.39 0.20 -0.55 8.43 8.45 2b31A1 GLY 271 HA2 -0.11 0.01 0.56 -0.51 4.01 3.96 2b31A1 GLY 271 HA3 -0.07 0.09 0.49 -0.51 4.01 4.02 2b31A1 ILE 272 H -0.05 0.33 -0.43 -0.55 8.25 7.55 2b31A1 ILE 272 HA -0.04 0.31 1.04 -0.75 4.18 4.73 2b31A1 ILE 272 HB -0.04 0.12 -0.14 -0.04 1.89 1.78 2b31A1 ILE 272 HG12 -0.09 0.10 -0.43 -0.04 1.49 1.03 2b31A1 ILE 272 HG13 -0.11 -0.02 -0.13 -0.04 1.21 0.91 2b31A1 ILE 272 HG23 -0.04 -0.07 -0.22 -0.04 0.93 0.56 2b31A1 ILE 272 HD13 -0.24 -0.02 -0.05 -0.04 0.88 0.54 2b31A1 LEU 273 H 0.03 0.33 0.25 -0.55 8.37 8.43 2b31A1 LEU 273 HA -0.05 0.00 0.75 -0.75 4.35 4.29 2b31A1 LEU 273 HB2 -0.11 0.01 -0.05 -0.04 1.64 1.45 2b31A1 LEU 273 HB3 -0.13 0.04 -0.08 -0.04 1.64 1.43 2b31A1 LEU 273 HG -0.12 0.07 -0.42 -0.04 1.64 1.13 2b31A1 LEU 273 HD13 -0.32 -0.00 -0.19 -0.04 0.93 0.38 2b31A1 LEU 273 HD23 -0.05 0.01 0.06 -0.04 0.89 0.87 2b31A1 ALA 274 H -0.16 0.04 0.18 -0.55 8.40 7.92 2b31A1 ALA 274 HA -0.09 0.15 0.62 -0.75 4.34 4.27 2b31A1 ALA 274 HB3 -0.75 0.03 0.19 -0.04 1.41 0.84 2b31A1 TYR 275 H 0.00 0.77 0.46 -0.55 8.29 8.97 2b31A1 TYR 275 HA -0.09 0.08 0.48 -0.75 4.56 4.28 2b31A1 TYR 275 HB2 0.01 0.35 0.23 -0.04 3.06 3.61 2b31A1 TYR 275 HB3 0.00 -0.06 0.29 -0.04 2.98 3.17 2b31A1 TYR 275 HD2 0.04 -0.08 0.01 -0.04 7.15 7.08 2b31A1 TYR 275 HE2 0.09 -0.01 -0.04 -0.04 6.85 6.84 2b31A1 TYR 276 H -0.24 0.32 -0.11 -0.55 8.29 7.71 2b31A1 TYR 276 HA -0.32 0.05 0.29 -0.75 4.56 3.83 2b31A1 TYR 276 HB2 -0.94 0.02 0.02 -0.04 3.06 2.12 2b31A1 TYR 276 HB3 -0.32 -0.06 0.00 -0.04 2.98 2.56 2b31A1 TYR 276 HD2 -0.52 0.12 -0.29 -0.04 7.15 6.42 2b31A1 TYR 276 HE2 -0.16 0.13 0.01 -0.04 6.85 6.80 2b31A1 GLU 277 H -0.47 0.13 -0.71 -0.55 8.60 7.01 2b31A1 GLU 277 HA 0.09 0.10 0.51 -0.75 4.29 4.25 2b31A1 GLU 277 HB2 -0.18 0.25 0.07 -0.04 2.09 2.19 2b31A1 GLU 277 HB3 0.00 0.02 0.04 -0.04 1.99 2.01 2b31A1 GLU 277 HG2 0.27 0.05 0.02 -0.04 2.34 2.64 2b31A1 GLU 277 HG3 -0.56 -0.00 0.01 -0.04 2.34 1.74 2b31A1 ILE 278 H -0.20 0.36 -0.15 -0.55 8.25 7.71 2b31A1 ILE 278 HA -0.15 0.04 0.34 -0.75 4.18 3.65 2b31A1 ILE 278 HB -0.22 0.15 0.12 -0.04 1.89 1.90 2b31A1 ILE 278 HG12 -0.28 -0.03 -0.10 -0.04 1.49 1.03 2b31A1 ILE 278 HG13 -0.15 0.22 -0.03 -0.04 1.21 1.21 2b31A1 ILE 278 HG23 -0.53 -0.01 -0.18 -0.04 0.93 0.16 2b31A1 ILE 278 HD13 0.00 -0.03 -0.15 -0.04 0.88 0.66 2b31A1 CYS 279 H -0.28 0.32 -0.38 -0.55 8.50 7.61 2b31A1 CYS 279 HA -0.23 0.01 0.34 -0.75 4.58 3.95 2b31A1 CYS 279 HB2 -0.10 0.14 -0.04 -0.04 2.97 2.93 2b31A1 CYS 279 HB3 -0.09 0.09 -0.05 -0.04 2.97 2.88 2b31A1 ASP 280 H 0.05 0.20 -0.29 -0.55 8.40 7.80 2b31A1 ASP 280 HA 0.13 0.07 0.47 -0.75 4.63 4.55 2b31A1 ASP 280 HB2 0.27 0.01 0.17 -0.04 2.71 3.12 2b31A1 ASP 280 HB3 0.18 0.06 0.20 -0.04 2.70 3.10 2b31A1 PHE 281 H 0.14 0.47 -0.12 -0.55 8.34 8.28 2b31A1 PHE 281 HA -0.02 0.02 0.25 -0.75 4.62 4.11 2b31A1 PHE 281 HB2 -0.07 -0.04 0.03 -0.04 3.15 3.03 2b31A1 PHE 281 HB3 -0.15 0.06 0.10 -0.04 3.06 3.03 2b31A1 PHE 281 HD2 -0.11 0.01 -0.25 -0.04 7.28 6.90 2b31A1 PHE 281 HE2 -0.06 -0.03 -0.22 -0.04 7.38 7.03 2b31A1 PHE 281 HZ -0.01 0.04 -0.22 -0.04 7.32 7.09 2b31A1 LEU 282 H -0.03 0.47 -0.32 -0.55 8.37 7.94 2b31A1 LEU 282 HA -0.08 -0.05 0.23 -0.75 4.35 3.70 2b31A1 LEU 282 HB2 -0.21 0.21 0.07 -0.04 1.64 1.66 2b31A1 LEU 282 HB3 -0.18 -0.06 -0.10 -0.04 1.64 1.26 2b31A1 LEU 282 HG -0.06 -0.06 -0.05 -0.04 1.64 1.43 2b31A1 LEU 282 HD13 -0.11 0.02 -0.11 -0.04 0.93 0.68 2b31A1 LEU 282 HD23 -0.12 -0.01 -0.10 -0.04 0.89 0.63 2b31A1 HIS 283 H -0.20 0.47 -0.50 -0.55 8.41 7.63 2b31A1 HIS 283 HA -0.07 -0.07 0.53 -0.75 4.63 4.27 2b31A1 HIS 283 HB2 -0.06 0.14 0.20 -0.04 3.26 3.50 2b31A1 HIS 283 HB3 -0.05 -0.06 0.05 -0.04 3.20 3.09 2b31A1 HIS 283 HD2 -0.00 -0.01 0.14 -0.04 6.97 7.06 2b31A1 HIS 283 HE1 -0.02 -0.06 0.01 -0.04 7.75 7.63 2b31A1 GLY 284 H -0.00 0.16 0.31 -0.55 8.43 8.35 2b31A1 GLY 284 HA2 -0.04 -0.05 0.36 -0.51 4.01 3.77 2b31A1 GLY 284 HA3 -0.06 0.10 0.64 -0.51 4.01 4.18 2b31A1 ALA 285 H -0.14 0.49 -0.21 -0.55 8.40 8.00 2b31A1 ALA 285 HA -0.16 0.12 0.83 -0.75 4.34 4.38 2b31A1 ALA 285 HB3 -0.28 0.03 -0.10 -0.04 1.41 1.03 2b31A1 THR 286 H -0.08 0.78 0.45 -0.55 8.28 8.89 2b31A1 THR 286 HA -0.12 0.10 0.78 -0.75 4.39 4.40 2b31A1 THR 286 HB -0.14 -0.07 0.16 -0.04 4.32 4.23 2b31A1 THR 286 HG23 -0.17 0.00 -0.00 -0.04 1.22 1.01 2b31A1 THR 287 H -0.24 0.19 0.23 -0.55 8.28 7.92 2b31A1 THR 287 HA -0.32 0.25 1.22 -0.75 4.39 4.79 2b31A1 THR 287 HB -0.08 0.01 0.07 -0.04 4.32 4.28 2b31A1 THR 287 HG23 -0.06 0.02 -0.14 -0.04 1.22 1.00 2b31A1 HIS 288 H -0.55 0.78 0.46 -0.55 8.41 8.55 2b31A1 HIS 288 HA -0.27 0.17 0.85 -0.75 4.63 4.63 2b31A1 HIS 288 HB2 -2.18 0.00 -0.03 -0.04 3.26 1.01 2b31A1 HIS 288 HB3 -0.52 -0.10 0.07 -0.04 3.20 2.61 2b31A1 HIS 288 HD2 -0.11 0.07 -0.01 -0.04 6.97 6.87 2b31A1 HIS 288 HE1 0.12 0.02 -0.12 -0.04 7.75 7.73 2b31A1 ARG 289 H -0.14 0.19 0.07 -0.55 8.46 8.03 2b31A1 ARG 289 HA -0.21 0.10 0.76 -0.75 4.34 4.24 2b31A1 ARG 289 HB2 -0.11 0.09 -0.25 -0.04 1.90 1.59 2b31A1 ARG 289 HB3 -0.05 -0.00 -0.03 -0.04 1.80 1.68 2b31A1 ARG 289 HG2 0.01 0.01 -0.61 -0.04 1.67 1.04 2b31A1 ARG 289 HG3 -0.05 -0.03 -0.40 -0.04 1.67 1.15 2b31A1 ARG 289 HD2 -0.01 0.01 -0.13 -0.04 3.22 3.04 2b31A1 ARG 289 HD3 -0.01 0.02 -0.19 -0.04 3.22 3.01 2b31A1 PHE 290 H -0.13 0.40 0.19 -0.55 8.34 8.25 2b31A1 PHE 290 HA 0.13 0.03 0.47 -0.75 4.62 4.49 2b31A1 PHE 290 HB2 0.05 0.00 0.22 -0.04 3.15 3.39 2b31A1 PHE 290 HB3 0.08 -0.16 0.09 -0.04 3.06 3.02 2b31A1 PHE 290 HD2 0.16 0.03 0.02 -0.04 7.28 7.45 2b31A1 PHE 290 HE2 0.29 -0.00 -0.07 -0.04 7.38 7.56 2b31A1 PHE 290 HZ 0.11 0.05 -0.14 -0.04 7.32 7.30 2b31A1 ARG 291 H 0.16 0.19 0.32 -0.55 8.46 8.57 2b31A1 ARG 291 HA 0.08 0.13 0.44 -0.75 4.34 4.23 2b31A1 ARG 291 HB2 0.05 0.07 0.06 -0.04 1.90 2.04 2b31A1 ARG 291 HB3 0.06 0.09 0.18 -0.04 1.80 2.09 2b31A1 ARG 291 HG2 0.08 0.05 0.14 -0.04 1.67 1.90 2b31A1 ARG 291 HG3 0.09 -0.46 0.18 -0.04 1.67 1.43 2b31A1 ARG 291 HD2 0.04 0.06 0.01 -0.04 3.22 3.28 2b31A1 ARG 291 HD3 0.04 -0.01 -0.02 -0.04 3.22 3.19 2b31A1 ASP 292 H 0.12 0.05 -0.04 -0.55 8.40 7.97 2b31A1 ASP 292 HA 0.04 0.14 0.34 -0.75 4.63 4.39 2b31A1 ASP 292 HB2 0.05 -0.02 0.11 -0.04 2.71 2.82 2b31A1 ASP 292 HB3 0.02 -0.15 0.01 -0.04 2.70 2.54 2b31A1 GLN 293 H 0.10 0.05 -0.18 -0.55 8.47 7.90 2b31A1 GLN 293 HA 0.10 -0.03 0.65 -0.75 4.36 4.33 2b31A1 GLN 293 HB2 -0.01 0.04 0.03 -0.04 2.15 2.17 2b31A1 GLN 293 HB3 -0.09 -0.07 0.15 -0.04 2.02 1.97 2b31A1 GLN 293 HG2 -0.08 0.31 -0.21 -0.04 2.40 2.39 2b31A1 GLN 293 HG3 -0.04 -0.28 -0.09 -0.04 2.39 1.94 2b31A1 GLN 293 HE21 -0.97 0.04 0.02 -0.04 6.97 6.02 2b31A1 GLN 293 HE22 -0.22 -0.17 0.04 -0.04 7.69 7.30 2b31A1 GLN 294 H 0.11 0.25 -0.43 -0.55 8.47 7.85 2b31A1 GLN 294 HA 0.05 0.09 0.30 -0.75 4.36 4.05 2b31A1 GLN 294 HB2 -0.01 0.05 0.23 -0.04 2.15 2.38 2b31A1 GLN 294 HB3 0.04 -0.03 0.12 -0.04 2.02 2.12 2b31A1 GLN 294 HG2 0.14 0.28 -0.19 -0.04 2.40 2.59 2b31A1 GLN 294 HG3 0.27 -0.07 -0.37 -0.04 2.39 2.18 2b31A1 GLN 294 HE21 0.09 -0.02 0.00 -0.04 6.97 7.00 2b31A1 GLN 294 HE22 0.08 0.03 0.03 -0.04 7.69 7.78 2b31A1 VAL 295 H 0.07 0.27 0.06 -0.55 8.24 8.10 2b31A1 VAL 295 HA -0.11 0.11 0.79 -0.75 4.13 4.18 2b31A1 VAL 295 HB -0.50 0.16 0.05 -0.04 2.12 1.78 2b31A1 VAL 295 HG13 -0.25 0.09 -0.03 -0.04 0.97 0.74 2b31A1 VAL 295 HG23 -0.27 -0.07 -0.20 -0.04 0.95 0.37 2b31A1 PRO 296 HA -0.19 0.09 0.94 -0.51 4.44 4.77 2b31A1 PRO 296 HB2 -0.46 0.11 0.05 -0.04 2.28 1.94 2b31A1 PRO 296 HB3 -0.22 -0.02 0.10 -0.04 2.02 1.83 2b31A1 PRO 296 HG2 -1.13 0.09 -0.12 -0.04 2.03 0.83 2b31A1 PRO 296 HG3 -0.52 -0.14 -0.01 -0.04 2.03 1.31 2b31A1 PRO 296 HD2 -0.16 0.31 0.42 -0.04 3.68 4.21 2b31A1 PRO 296 HD3 -0.16 0.03 0.21 -0.04 3.65 3.69 2b31A1 TYR 297 H -0.37 0.62 0.35 -0.55 8.29 8.35 2b31A1 TYR 297 HA -0.17 0.16 0.75 -0.75 4.56 4.55 2b31A1 TYR 297 HB2 -1.18 0.15 0.07 -0.04 3.06 2.06 2b31A1 TYR 297 HB3 -0.26 -0.05 -0.10 -0.04 2.98 2.53 2b31A1 TYR 297 HD2 -0.89 0.02 -0.25 -0.04 7.15 5.99 2b31A1 TYR 297 HE2 -0.05 -0.00 -0.14 -0.04 6.85 6.61 2b31A1 ALA 298 H -0.18 0.69 0.41 -0.55 8.40 8.78 2b31A1 ALA 298 HA -0.20 0.22 1.02 -0.75 4.34 4.62 2b31A1 ALA 298 HB3 0.06 -0.01 -0.02 -0.04 1.41 1.40 2b31A1 THR 299 H -0.02 0.58 0.39 -0.55 8.28 8.67 2b31A1 THR 299 HA 0.23 0.39 1.08 -0.75 4.39 5.34 2b31A1 THR 299 HB 0.21 -0.00 -0.08 -0.04 4.32 4.41 2b31A1 THR 299 HG23 0.46 0.03 -0.05 -0.04 1.22 1.61 2b31A1 LYS 300 H 0.22 0.55 0.12 -0.55 8.42 8.76 2b31A1 LYS 300 HA -0.01 0.09 0.68 -0.75 4.32 4.32 2b31A1 LYS 300 HB2 -0.33 0.03 -0.19 -0.04 1.87 1.33 2b31A1 LYS 300 HB3 -0.29 -0.06 0.01 -0.04 1.79 1.41 2b31A1 LYS 300 HG2 -0.11 -0.08 -0.09 -0.04 1.46 1.14 2b31A1 LYS 300 HG3 -0.21 0.24 -0.18 -0.04 1.46 1.27 2b31A1 LYS 300 HD2 -0.54 -0.11 -0.08 -0.04 1.69 0.92 2b31A1 LYS 300 HD3 -0.19 -0.07 -0.08 -0.04 1.68 1.30 2b31A1 LYS 300 HE2 -0.26 0.06 -0.12 -0.04 2.99 2.63 2b31A1 LYS 300 HE3 -0.74 0.17 -0.17 -0.04 2.99 2.21 2b31A1 GLY 301 H 0.04 0.16 0.16 -0.55 8.43 8.24 2b31A1 GLY 301 HA2 0.05 0.05 0.37 -0.51 4.01 3.98 2b31A1 GLY 301 HA3 0.06 0.06 0.57 -0.51 4.01 4.19 2b31A1 ASN 302 H 0.10 0.16 0.19 -0.55 8.53 8.43 2b31A1 ASN 302 HA 0.13 0.22 0.78 -0.75 4.76 5.13 2b31A1 ASN 302 HB2 0.09 0.06 0.18 -0.04 2.88 3.17 2b31A1 ASN 302 HB3 0.08 -0.01 0.03 -0.04 2.79 2.85 2b31A1 ASN 302 HD21 0.07 -0.01 0.01 -0.04 7.03 7.06 2b31A1 ASN 302 HD22 0.07 0.06 0.02 -0.04 7.74 7.85 2b31A1 GLN 303 H 0.19 0.38 -0.33 -0.55 8.47 8.17 2b31A1 GLN 303 HA 0.23 0.32 1.14 -0.75 4.36 5.29 2b31A1 GLN 303 HB2 0.34 0.12 0.16 -0.04 2.15 2.73 2b31A1 GLN 303 HB3 0.20 -0.02 -0.00 -0.04 2.02 2.16 2b31A1 GLN 303 HG2 0.15 -0.13 -0.10 -0.04 2.40 2.28 2b31A1 GLN 303 HG3 0.20 0.01 0.01 -0.04 2.39 2.57 2b31A1 GLN 303 HE21 0.11 -0.02 0.01 -0.04 6.97 7.03 2b31A1 GLN 303 HE22 0.13 0.08 -0.11 -0.04 7.69 7.75 2b31A1 TRP 304 H 0.41 0.57 0.31 -0.55 7.97 8.71 2b31A1 TRP 304 HA 0.22 0.24 0.98 -0.75 4.62 5.31 2b31A1 TRP 304 HB2 0.16 0.01 -0.08 -0.04 3.23 3.29 2b31A1 TRP 304 HB3 0.27 -0.06 0.10 -0.04 3.23 3.50 2b31A1 TRP 304 HD1 0.20 -0.00 -0.05 -0.04 7.22 7.32 2b31A1 TRP 304 HE1 -0.21 0.12 -0.06 -0.04 10.20 10.01 2b31A1 TRP 304 HE3 0.52 -0.01 -0.26 -0.04 7.59 7.80 2b31A1 TRP 304 HZ2 -0.96 -0.07 -0.19 -0.04 7.44 6.18 2b31A1 TRP 304 HZ3 0.33 0.17 -0.09 -0.04 7.13 7.51 2b31A1 TRP 304 HH2 0.15 -0.12 -0.38 -0.04 7.19 6.80 2b31A1 VAL 305 H -0.30 1.01 0.39 -0.55 8.24 8.79 2b31A1 VAL 305 HA -0.10 0.26 1.21 -0.75 4.13 4.75 2b31A1 VAL 305 HB -0.39 -0.03 0.05 -0.04 2.12 1.71 2b31A1 VAL 305 HG13 -0.26 -0.02 -0.38 -0.04 0.97 0.26 2b31A1 VAL 305 HG23 -0.62 -0.01 -0.27 -0.04 0.95 0.01 2b31A1 ALA 306 H -0.06 0.72 0.36 -0.55 8.40 8.87 2b31A1 ALA 306 HA -0.26 0.12 0.95 -0.75 4.34 4.40 2b31A1 ALA 306 HB3 -0.06 -0.01 0.18 -0.04 1.41 1.48 2b31A1 TYR 307 H -0.10 0.58 0.27 -0.55 8.29 8.48 2b31A1 TYR 307 HA 0.02 0.15 0.70 -0.75 4.56 4.68 2b31A1 TYR 307 HB2 0.02 -0.09 -0.00 -0.04 3.06 2.95 2b31A1 TYR 307 HB3 -0.06 0.04 -0.37 -0.04 2.98 2.54 2b31A1 TYR 307 HD2 -0.01 0.05 -0.38 -0.04 7.15 6.77 2b31A1 TYR 307 HE2 -0.02 -0.04 -0.33 -0.04 6.85 6.41 2b31A1 ASP 308 H 0.19 0.24 0.05 -0.55 8.40 8.34 2b31A1 ASP 308 HA -0.10 0.13 1.01 -0.75 4.63 4.91 2b31A1 ASP 308 HB2 -0.04 0.04 0.05 -0.04 2.71 2.72 2b31A1 ASP 308 HB3 -0.07 0.02 -0.05 -0.04 2.70 2.56 2b31A1 ASP 309 H -0.09 0.09 0.18 -0.55 8.40 8.04 2b31A1 ASP 309 HA 0.08 0.27 0.82 -0.75 4.63 5.05 2b31A1 ASP 309 HB2 0.14 -0.02 0.15 -0.04 2.71 2.93 2b31A1 ASP 309 HB3 0.22 0.13 -0.05 -0.04 2.70 2.97 2b31A1 GLN 310 H 0.07 0.22 0.13 -0.55 8.47 8.35 2b31A1 GLN 310 HA -0.01 0.11 0.33 -0.75 4.36 4.04 2b31A1 GLN 310 HB2 0.06 -0.02 0.14 -0.04 2.15 2.29 2b31A1 GLN 310 HB3 0.03 0.09 -0.02 -0.04 2.02 2.08 2b31A1 GLN 310 HG2 0.04 0.07 -0.03 -0.04 2.40 2.44 2b31A1 GLN 310 HG3 0.10 -0.04 -0.01 -0.04 2.39 2.39 2b31A1 GLN 310 HE21 0.04 0.05 -0.01 -0.04 6.97 7.01 2b31A1 GLN 310 HE22 0.04 -0.02 -0.00 -0.04 7.69 7.66 2b31A1 GLU 311 H 0.01 0.04 -0.28 -0.55 8.60 7.82 2b31A1 GLU 311 HA 0.00 0.27 1.00 -0.75 4.29 4.81 2b31A1 GLU 311 HB2 0.01 0.10 0.03 -0.04 2.09 2.19 2b31A1 GLU 311 HB3 0.01 -0.03 0.02 -0.04 1.99 1.94 2b31A1 GLU 311 HG2 -0.01 -0.05 -0.08 -0.04 2.34 2.16 2b31A1 GLU 311 HG3 -0.01 0.05 -0.41 -0.04 2.34 1.94 2b31A1 SER 312 H -0.04 0.06 -0.02 -0.55 8.46 7.92 2b31A1 SER 312 HA -0.04 0.21 0.57 -0.75 4.49 4.48 2b31A1 SER 312 HB2 -0.08 0.28 0.34 -0.04 3.95 4.45 2b31A1 SER 312 HB3 -0.08 -0.10 0.21 -0.04 3.93 3.92 2b31A1 VAL 313 H -0.03 0.26 -0.30 -0.55 8.24 7.61 2b31A1 VAL 313 HA -0.03 0.10 0.55 -0.75 4.13 4.00 2b31A1 VAL 313 HB -0.04 0.13 0.05 -0.04 2.12 2.22 2b31A1 VAL 313 HG13 -0.02 0.02 -0.20 -0.04 0.97 0.73 2b31A1 VAL 313 HG23 -0.05 -0.02 -0.06 -0.04 0.95 0.78 2b31A1 LYS 314 H -0.01 0.31 -0.10 -0.55 8.42 8.07 2b31A1 LYS 314 HA -0.00 0.09 0.39 -0.75 4.32 4.04 2b31A1 LYS 314 HB2 0.00 -0.03 0.24 -0.04 1.87 2.03 2b31A1 LYS 314 HB3 0.01 -0.01 -0.00 -0.04 1.79 1.75 2b31A1 LYS 314 HG2 0.01 0.08 0.09 -0.04 1.46 1.59 2b31A1 LYS 314 HG3 0.01 0.15 0.13 -0.04 1.46 1.70 2b31A1 LYS 314 HD2 0.01 -0.07 -0.02 -0.04 1.69 1.58 2b31A1 LYS 314 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2b31A1 LYS 314 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2b31A1 LYS 314 HE3 0.02 0.04 0.03 -0.04 2.99 3.04 2b31A1 ASN 315 H -0.01 0.17 -0.86 -0.55 8.53 7.28 2b31A1 ASN 315 HA 0.02 0.09 0.57 -0.75 4.76 4.69 2b31A1 ASN 315 HB2 -0.00 0.25 0.17 -0.04 2.88 3.26 2b31A1 ASN 315 HB3 -0.03 0.14 0.13 -0.04 2.79 3.00 2b31A1 ASN 315 HD21 0.09 -0.03 -0.00 -0.04 7.03 7.04 2b31A1 ASN 315 HD22 -0.01 0.05 -0.03 -0.04 7.74 7.70 2b31A1 LYS 316 H -0.03 0.40 0.04 -0.55 8.42 8.28 2b31A1 LYS 316 HA -0.07 0.02 0.52 -0.75 4.32 4.03 2b31A1 LYS 316 HB2 -0.02 0.06 0.27 -0.04 1.87 2.13 2b31A1 LYS 316 HB3 -0.01 -0.00 0.05 -0.04 1.79 1.79 2b31A1 LYS 316 HG2 -0.13 -0.06 0.13 -0.04 1.46 1.36 2b31A1 LYS 316 HG3 -0.11 0.06 0.19 -0.04 1.46 1.56 2b31A1 LYS 316 HD2 -0.05 -0.03 0.04 -0.04 1.69 1.61 2b31A1 LYS 316 HD3 -0.02 0.01 0.11 -0.04 1.68 1.73 2b31A1 LYS 316 HE2 -0.10 -0.02 0.04 -0.04 2.99 2.87 2b31A1 LYS 316 HE3 -0.12 0.00 0.12 -0.04 2.99 2.95 2b31A1 ALA 317 H -0.00 0.47 -0.26 -0.55 8.40 8.06 2b31A1 ALA 317 HA -0.01 0.02 0.25 -0.75 4.34 3.84 2b31A1 ALA 317 HB3 -0.02 0.05 0.04 -0.04 1.41 1.43 2b31A1 ARG 318 H 0.01 0.20 -0.47 -0.55 8.46 7.65 2b31A1 ARG 318 HA -0.02 0.04 0.39 -0.75 4.34 3.99 2b31A1 ARG 318 HB2 0.02 0.23 0.23 -0.04 1.90 2.33 2b31A1 ARG 318 HB3 0.05 0.08 0.11 -0.04 1.80 2.00 2b31A1 ARG 318 HG2 0.03 -0.04 -0.00 -0.04 1.67 1.62 2b31A1 ARG 318 HG3 0.01 -0.01 0.06 -0.04 1.67 1.69 2b31A1 ARG 318 HD2 0.04 -0.02 0.01 -0.04 3.22 3.21 2b31A1 ARG 318 HD3 0.03 -0.03 0.00 -0.04 3.22 3.18 2b31A1 TYR 319 H 0.14 0.48 -0.25 -0.55 8.29 8.11 2b31A1 TYR 319 HA 0.02 -0.01 0.42 -0.75 4.56 4.24 2b31A1 TYR 319 HB2 -0.04 0.00 0.15 -0.04 3.06 3.13 2b31A1 TYR 319 HB3 -0.05 0.22 0.27 -0.04 2.98 3.37 2b31A1 TYR 319 HD2 0.03 0.02 -0.04 -0.04 7.15 7.12 2b31A1 TYR 319 HE2 0.07 -0.01 -0.07 -0.04 6.85 6.80 2b31A1 LEU 320 H 0.17 0.55 -0.05 -0.55 8.37 8.49 2b31A1 LEU 320 HA -0.05 -0.04 0.35 -0.75 4.35 3.86 2b31A1 LEU 320 HB2 0.09 -0.07 0.07 -0.04 1.64 1.68 2b31A1 LEU 320 HB3 0.01 0.16 0.12 -0.04 1.64 1.89 2b31A1 LEU 320 HG -0.01 -0.02 -0.09 -0.04 1.64 1.48 2b31A1 LEU 320 HD13 -0.02 -0.05 -0.24 -0.04 0.93 0.58 2b31A1 LEU 320 HD23 -0.21 0.04 -0.40 -0.04 0.89 0.27 2b31A1 LYS 321 H -0.10 0.36 -0.48 -0.55 8.42 7.65 2b31A1 LYS 321 HA -0.13 0.10 0.44 -0.75 4.32 3.97 2b31A1 LYS 321 HB2 -0.09 0.13 0.11 -0.04 1.87 1.98 2b31A1 LYS 321 HB3 -0.05 -0.10 -0.06 -0.04 1.79 1.54 2b31A1 LYS 321 HG2 -0.76 -0.01 0.00 -0.04 1.46 0.65 2b31A1 LYS 321 HG3 -0.45 0.07 -0.03 -0.04 1.46 1.00 2b31A1 LYS 321 HD2 -0.21 0.05 -0.22 -0.04 1.69 1.27 2b31A1 LYS 321 HD3 -0.10 -0.00 -0.06 -0.04 1.68 1.48 2b31A1 LYS 321 HE2 0.02 -0.14 -0.06 -0.04 2.99 2.77 2b31A1 LYS 321 HE3 -0.02 0.07 -0.02 -0.04 2.99 2.97 2b31A1 ASN 322 H -0.06 0.44 0.01 -0.55 8.53 8.37 2b31A1 ASN 322 HA -0.02 0.01 0.51 -0.75 4.76 4.51 2b31A1 ASN 322 HB2 -0.07 0.09 0.17 -0.04 2.88 3.04 2b31A1 ASN 322 HB3 -0.03 -0.06 0.06 -0.04 2.79 2.72 2b31A1 ASN 322 HD21 0.03 -0.07 -0.00 -0.04 7.03 6.96 2b31A1 ASN 322 HD22 0.05 -0.04 0.00 -0.04 7.74 7.71 2b31A1 ARG 323 H -0.21 0.45 -0.32 -0.55 8.46 7.83 2b31A1 ARG 323 HA -0.11 0.09 0.67 -0.75 4.34 4.23 2b31A1 ARG 323 HB2 -0.44 0.04 -0.01 -0.04 1.90 1.44 2b31A1 ARG 323 HB3 -0.17 -0.03 0.07 -0.04 1.80 1.62 2b31A1 ARG 323 HG2 -0.15 0.00 0.01 -0.04 1.67 1.50 2b31A1 ARG 323 HG3 -0.36 -0.01 -0.11 -0.04 1.67 1.15 2b31A1 ARG 323 HD2 -0.58 -0.05 -0.05 -0.04 3.22 2.50 2b31A1 ARG 323 HD3 -0.42 -0.02 -0.06 -0.04 3.22 2.68 2b31A1 GLN 324 H -0.03 0.32 -0.63 -0.55 8.47 7.59 2b31A1 GLN 324 HA 0.10 0.13 0.38 -0.75 4.36 4.21 2b31A1 GLN 324 HB2 0.00 0.05 -0.04 -0.04 2.15 2.13 2b31A1 GLN 324 HB3 0.03 -0.06 0.17 -0.04 2.02 2.12 2b31A1 GLN 324 HG2 0.04 0.12 0.03 -0.04 2.40 2.55 2b31A1 GLN 324 HG3 -0.00 0.03 -0.30 -0.04 2.39 2.08 2b31A1 GLN 324 HE21 0.01 -0.06 0.01 -0.04 6.97 6.89 2b31A1 GLN 324 HE22 0.03 0.02 0.02 -0.04 7.69 7.72 2b31A1 LEU 325 H 0.02 0.43 0.01 -0.55 8.37 8.28 2b31A1 LEU 325 HA 0.04 0.16 0.57 -0.75 4.35 4.36 2b31A1 LEU 325 HB2 0.03 -0.07 0.03 -0.04 1.64 1.58 2b31A1 LEU 325 HB3 0.04 0.07 0.15 -0.04 1.64 1.86 2b31A1 LEU 325 HG -0.04 0.10 -0.04 -0.04 1.64 1.62 2b31A1 LEU 325 HD13 0.04 -0.06 -0.05 -0.04 0.93 0.83 2b31A1 LEU 325 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.72 2b31A1 ALA 326 H 0.05 0.46 0.32 -0.55 8.40 8.70 2b31A1 ALA 326 HA 0.08 0.06 0.42 -0.75 4.34 4.15 2b31A1 ALA 326 HB3 0.02 0.00 -0.20 -0.04 1.41 1.20 2b31A1 GLY 327 H 0.06 0.23 0.06 -0.55 8.43 8.23 2b31A1 GLY 327 HA2 0.06 0.06 0.30 -0.51 4.01 3.92 2b31A1 GLY 327 HA3 0.04 0.15 0.61 -0.51 4.01 4.29 2b31A1 ALA 328 H 0.00 0.59 0.34 -0.55 8.40 8.79 2b31A1 ALA 328 HA 0.04 0.17 1.12 -0.75 4.34 4.92 2b31A1 ALA 328 HB3 0.01 0.01 0.00 -0.04 1.41 1.40 2b31A1 MET 329 H 0.10 0.72 0.14 -0.55 8.47 8.88 2b31A1 MET 329 HA 0.11 0.27 0.90 -0.75 4.52 5.04 2b31A1 MET 329 HB2 0.17 0.03 -0.24 -0.04 2.15 2.07 2b31A1 MET 329 HB3 0.20 -0.05 -0.24 -0.04 2.03 1.90 2b31A1 MET 329 HG2 0.39 0.08 -0.18 -0.04 2.63 2.88 2b31A1 MET 329 HG3 0.49 -0.02 -0.24 -0.04 2.56 2.76 2b31A1 MET 329 HE3 0.27 -0.01 -0.30 -0.04 2.10 2.03 2b31A1 VAL 330 H 0.16 0.69 0.26 -0.55 8.24 8.80 2b31A1 VAL 330 HA 0.20 0.36 1.03 -0.75 4.13 4.97 2b31A1 VAL 330 HB 0.06 -0.01 0.08 -0.04 2.12 2.21 2b31A1 VAL 330 HG13 0.06 -0.03 -0.37 -0.04 0.97 0.59 2b31A1 VAL 330 HG23 0.05 0.01 -0.25 -0.04 0.95 0.73 2b31A1 TRP 331 H 0.36 0.60 0.20 -0.55 7.97 8.58 2b31A1 TRP 331 HA 0.17 0.01 0.65 -0.75 4.62 4.69 2b31A1 TRP 331 HB2 0.13 0.02 -0.04 -0.04 3.23 3.30 2b31A1 TRP 331 HB3 -0.07 -0.03 0.12 -0.04 3.23 3.20 2b31A1 TRP 331 HD1 -0.05 -0.06 -0.14 -0.04 7.22 6.92 2b31A1 TRP 331 HE1 -0.20 0.02 -0.13 -0.04 10.20 9.85 2b31A1 TRP 331 HE3 -0.43 0.03 -0.10 -0.04 7.59 7.05 2b31A1 TRP 331 HZ2 0.19 0.01 -0.09 -0.04 7.44 7.51 2b31A1 TRP 331 HZ3 -0.70 0.04 -0.13 -0.04 7.13 6.29 2b31A1 TRP 331 HH2 -0.05 0.00 -0.11 -0.04 7.19 6.99 2b31A1 ALA 332 H -0.65 0.14 0.19 -0.55 8.40 7.53 2b31A1 ALA 332 HA -0.65 0.16 0.41 -0.75 4.34 3.52 2b31A1 ALA 332 HB3 -0.77 0.04 -0.01 -0.04 1.41 0.63 2b31A1 LEU 333 H -0.19 0.60 0.29 -0.55 8.37 8.53 2b31A1 LEU 333 HA 0.09 0.06 0.42 -0.75 4.35 4.17 2b31A1 LEU 333 HB2 0.05 -0.01 -0.01 -0.04 1.64 1.64 2b31A1 LEU 333 HB3 0.18 0.04 0.00 -0.04 1.64 1.82 2b31A1 LEU 333 HG -0.08 -0.00 -0.07 -0.04 1.64 1.45 2b31A1 LEU 333 HD13 -0.09 0.02 -0.15 -0.04 0.93 0.67 2b31A1 LEU 333 HD23 -0.32 0.00 -0.05 -0.04 0.89 0.49 2b31A1 ASP 334 H -0.25 -0.04 -0.21 -0.55 8.40 7.36 2b31A1 ASP 334 HA -0.30 0.20 0.52 -0.75 4.63 4.30 2b31A1 ASP 334 HB2 -0.42 0.17 0.10 -0.04 2.71 2.51 2b31A1 ASP 334 HB3 -0.47 0.02 0.05 -0.04 2.70 2.25 2b31A1 LEU 335 H -0.07 0.25 -0.42 -0.55 8.37 7.58 2b31A1 LEU 335 HA 0.02 0.12 0.77 -0.75 4.35 4.51 2b31A1 LEU 335 HB2 0.03 0.23 0.08 -0.04 1.64 1.93 2b31A1 LEU 335 HB3 0.07 -0.07 0.09 -0.04 1.64 1.69 2b31A1 LEU 335 HG -0.18 -0.13 -0.09 -0.04 1.64 1.20 2b31A1 LEU 335 HD13 0.09 0.02 -0.09 -0.04 0.93 0.90 2b31A1 LEU 335 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.79 2b31A1 ASP 336 H 0.18 0.14 -0.35 -0.55 8.40 7.82 2b31A1 ASP 336 HA 0.24 0.08 0.59 -0.75 4.63 4.78 2b31A1 ASP 336 HB2 0.21 0.11 0.10 -0.04 2.71 3.08 2b31A1 ASP 336 HB3 0.39 0.20 -0.03 -0.04 2.70 3.22 2b31A1 ASP 337 H 0.27 0.09 0.10 -0.55 8.40 8.31 2b31A1 ASP 337 HA 0.01 0.15 0.68 -0.75 4.63 4.72 2b31A1 ASP 337 HB2 0.14 0.02 0.11 -0.04 2.71 2.94 2b31A1 ASP 337 HB3 0.10 0.06 0.29 -0.04 2.70 3.11 2b31A1 PHE 338 H 0.10 0.51 -0.04 -0.55 8.34 8.36 2b31A1 PHE 338 HA -1.40 0.02 0.34 -0.75 4.62 2.82 2b31A1 PHE 338 HB2 -0.44 0.11 0.02 -0.04 3.15 2.79 2b31A1 PHE 338 HB3 -0.25 0.10 0.05 -0.04 3.06 2.92 2b31A1 PHE 338 HD2 -0.07 0.07 -0.03 -0.04 7.28 7.21 2b31A1 PHE 338 HE2 -0.09 0.07 0.08 -0.04 7.38 7.40 2b31A1 PHE 338 HZ -0.18 0.41 -0.16 -0.04 7.32 7.36 2b31A1 ARG 339 H -0.87 -0.04 -0.18 -0.55 8.46 6.82 2b31A1 ARG 339 HA -0.23 0.24 0.66 -0.75 4.34 4.24 2b31A1 ARG 339 HB2 -0.37 -0.18 0.09 -0.04 1.90 1.39 2b31A1 ARG 339 HB3 -0.22 0.05 0.02 -0.04 1.80 1.61 2b31A1 ARG 339 HG2 -0.22 0.08 0.02 -0.04 1.67 1.51 2b31A1 ARG 339 HG3 -1.10 0.01 0.01 -0.04 1.67 0.55 2b31A1 ARG 339 HD2 -0.26 -0.11 0.02 -0.04 3.22 2.84 2b31A1 ARG 339 HD3 -0.15 -0.01 0.02 -0.04 3.22 3.03 2b31A1 GLY 340 H -0.20 -0.16 -0.16 -0.55 8.43 7.37 2b31A1 GLY 340 HA2 -0.04 -0.03 0.42 -0.51 4.01 3.85 2b31A1 GLY 340 HA3 -0.06 0.27 0.49 -0.51 4.01 4.20 2b31A1 THR 341 H -0.08 -0.06 -0.21 -0.55 8.28 7.39 2b31A1 THR 341 HA -0.09 0.36 0.78 -0.75 4.39 4.68 2b31A1 THR 341 HB -0.21 0.03 0.12 -0.04 4.32 4.23 2b31A1 THR 341 HG23 -0.12 0.03 -0.23 -0.04 1.22 0.86 2b31A1 PHE 342 H 0.10 -0.07 -0.20 -0.55 8.34 7.62 2b31A1 PHE 342 HA -0.05 0.31 1.01 -0.75 4.62 5.13 2b31A1 PHE 342 HB2 -0.10 -0.17 0.08 -0.04 3.15 2.92 2b31A1 PHE 342 HB3 -0.03 0.13 0.03 -0.04 3.06 3.15 2b31A1 PHE 342 HD2 -0.17 -0.06 -0.03 -0.04 7.28 6.99 2b31A1 PHE 342 HE2 -0.20 0.02 -0.06 -0.04 7.38 7.09 2b31A1 PHE 342 HZ -0.59 -0.05 -0.05 -0.04 7.32 6.59 2b31A1 CYS 343 H 0.07 0.08 -0.10 -0.55 8.50 8.00 2b31A1 CYS 343 HA 0.00 0.20 0.89 -0.75 4.58 4.92 2b31A1 CYS 343 HB2 0.05 0.06 0.16 -0.04 2.97 3.20 2b31A1 CYS 343 HB3 -0.01 -0.00 0.05 -0.04 2.97 2.97 2b31A1 GLY 344 H 0.04 0.22 -0.09 -0.55 8.43 8.05 2b31A1 GLY 344 HA2 0.04 0.03 0.29 -0.51 4.01 3.86 2b31A1 GLY 344 HA3 0.03 -0.08 0.37 -0.51 4.01 3.82 2b31A1 GLN 345 H 0.03 -0.03 0.25 -0.55 8.47 8.18 2b31A1 GLN 345 HA 0.02 -0.02 0.34 -0.75 4.36 3.94 2b31A1 GLN 345 HB2 0.03 -0.09 0.09 -0.04 2.15 2.15 2b31A1 GLN 345 HB3 0.03 -0.00 0.17 -0.04 2.02 2.18 2b31A1 GLN 345 HG2 0.05 0.07 0.18 -0.04 2.40 2.65 2b31A1 GLN 345 HG3 0.06 0.01 0.02 -0.04 2.39 2.44 2b31A1 GLN 345 HE21 0.06 -0.02 0.01 -0.04 6.97 6.98 2b31A1 GLN 345 HE22 0.06 0.00 0.03 -0.04 7.69 7.74 2b31A1 ASN 346 H 0.01 0.05 0.15 -0.55 8.53 8.20 2b31A1 ASN 346 HA -0.00 0.29 0.53 -0.75 4.76 4.83 2b31A1 ASN 346 HB2 0.01 -0.08 0.14 -0.04 2.88 2.90 2b31A1 ASN 346 HB3 0.01 0.00 0.11 -0.04 2.79 2.86 2b31A1 ASN 346 HD21 -0.01 -0.01 0.02 -0.04 7.03 6.98 2b31A1 ASN 346 HD22 -0.00 -0.01 0.05 -0.04 7.74 7.73 2b31A1 LEU 347 H 0.03 -0.03 -0.49 -0.55 8.37 7.33 2b31A1 LEU 347 HA 0.04 0.11 0.55 -0.75 4.35 4.29 2b31A1 LEU 347 HB2 0.05 -0.08 0.02 -0.04 1.64 1.58 2b31A1 LEU 347 HB3 0.07 -0.07 -0.17 -0.04 1.64 1.43 2b31A1 LEU 347 HG 0.05 0.03 -0.01 -0.04 1.64 1.66 2b31A1 LEU 347 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.87 2b31A1 LEU 347 HD23 0.09 -0.09 -0.09 -0.04 0.89 0.76 2b31A1 THR 348 H 0.07 0.16 0.12 -0.55 8.28 8.09 2b31A1 THR 348 HA -0.04 0.14 0.80 -0.75 4.39 4.53 2b31A1 THR 348 HB 0.03 0.03 0.03 -0.04 4.32 4.36 2b31A1 THR 348 HG23 0.23 -0.02 -0.07 -0.04 1.22 1.32 2b31A1 PHE 349 H -0.11 0.66 0.12 -0.55 8.34 8.46 2b31A1 PHE 349 HA 0.11 -0.14 0.14 -0.75 4.62 3.98 2b31A1 PHE 349 HB2 0.06 0.33 0.10 -0.04 3.15 3.60 2b31A1 PHE 349 HB3 0.06 -0.20 0.17 -0.04 3.06 3.05 2b31A1 PHE 349 HD2 0.08 -0.04 -0.09 -0.04 7.28 7.19 2b31A1 PHE 349 HE2 0.07 0.13 0.06 -0.04 7.38 7.60 2b31A1 PHE 349 HZ 0.06 0.05 -0.13 -0.04 7.32 7.26 2b31A1 PRO 350 HA 0.11 0.14 0.17 -0.51 4.44 4.35 2b31A1 PRO 350 HB2 0.18 0.00 -0.04 -0.04 2.28 2.38 2b31A1 PRO 350 HB3 0.13 0.15 0.01 -0.04 2.02 2.27 2b31A1 PRO 350 HG2 0.31 -0.16 0.09 -0.04 2.03 2.23 2b31A1 PRO 350 HG3 0.25 0.11 0.07 -0.04 2.03 2.42 2b31A1 PRO 350 HD2 0.15 -0.09 0.20 -0.04 3.68 3.90 2b31A1 PRO 350 HD3 0.10 0.39 -0.01 -0.04 3.65 4.09 2b31A1 LEU 351 H 0.10 0.03 -0.19 -0.55 8.37 7.76 2b31A1 LEU 351 HA -0.03 0.09 0.42 -0.75 4.35 4.07 2b31A1 LEU 351 HB2 -0.11 -0.11 0.10 -0.04 1.64 1.48 2b31A1 LEU 351 HB3 -0.06 0.10 -0.12 -0.04 1.64 1.52 2b31A1 LEU 351 HG -0.18 0.04 -0.14 -0.04 1.64 1.31 2b31A1 LEU 351 HD13 -0.56 -0.02 -0.12 -0.04 0.93 0.19 2b31A1 LEU 351 HD23 -0.48 0.08 0.02 -0.04 0.89 0.46 2b31A1 THR 352 H 0.11 0.05 -0.13 -0.55 8.28 7.76 2b31A1 THR 352 HA 0.02 0.08 0.33 -0.75 4.39 4.07 2b31A1 THR 352 HB 0.04 0.09 0.03 -0.04 4.32 4.44 2b31A1 THR 352 HG23 -0.06 0.02 -0.14 -0.04 1.22 1.00 2b31A1 SER 353 H 0.09 0.50 -0.26 -0.55 8.46 8.24 2b31A1 SER 353 HA 0.03 0.11 0.53 -0.75 4.49 4.40 2b31A1 SER 353 HB2 0.06 -0.01 -0.00 -0.04 3.95 3.96 2b31A1 SER 353 HB3 0.09 0.05 0.03 -0.04 3.93 4.06 2b31A1 ALA 354 H 0.04 0.30 -0.33 -0.55 8.40 7.86 2b31A1 ALA 354 HA 0.03 0.05 0.45 -0.75 4.34 4.11 2b31A1 ALA 354 HB3 0.02 0.05 0.16 -0.04 1.41 1.59 2b31A1 VAL 355 H 0.01 0.35 -0.30 -0.55 8.24 7.75 2b31A1 VAL 355 HA -0.01 0.03 0.39 -0.75 4.13 3.79 2b31A1 VAL 355 HB 0.01 0.17 0.09 -0.04 2.12 2.34 2b31A1 VAL 355 HG13 -0.00 -0.00 -0.18 -0.04 0.97 0.74 2b31A1 VAL 355 HG23 0.01 0.02 -0.06 -0.04 0.95 0.88 2b31A1 LYS 356 H 0.01 0.33 -0.22 -0.55 8.42 7.98 2b31A1 LYS 356 HA 0.01 0.04 0.30 -0.75 4.32 3.92 2b31A1 LYS 356 HB2 0.01 0.02 0.07 -0.04 1.87 1.92 2b31A1 LYS 356 HB3 0.02 0.03 0.07 -0.04 1.79 1.87 2b31A1 LYS 356 HG2 0.02 -0.04 -0.12 -0.04 1.46 1.28 2b31A1 LYS 356 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 2b31A1 LYS 356 HD2 0.01 0.06 0.02 -0.04 1.69 1.74 2b31A1 LYS 356 HD3 0.03 -0.10 -0.04 -0.04 1.68 1.52 2b31A1 LYS 356 HE2 0.03 -0.10 -0.01 -0.04 2.99 2.87 2b31A1 LYS 356 HE3 0.04 0.17 0.08 -0.04 2.99 3.23 2b31A1 ASP 357 H 0.02 0.50 -0.37 -0.55 8.40 8.00 2b31A1 ASP 357 HA 0.02 0.06 0.45 -0.75 4.63 4.41 2b31A1 ASP 357 HB2 0.02 0.11 0.20 -0.04 2.71 2.99 2b31A1 ASP 357 HB3 0.02 -0.05 -0.03 -0.04 2.70 2.59 2b31A1 VAL 358 H 0.00 0.42 -0.09 -0.55 8.24 8.02 2b31A1 VAL 358 HA -0.00 0.00 0.33 -0.75 4.13 3.71 2b31A1 VAL 358 HB -0.03 0.09 0.08 -0.04 2.12 2.22 2b31A1 VAL 358 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 2b31A1 VAL 358 HG23 -0.00 0.06 0.14 -0.04 0.95 1.10 2b31A1 LEU 359 H -0.02 0.51 -0.32 -0.55 8.37 7.99 2b31A1 LEU 359 HA -0.15 -0.02 0.37 -0.75 4.35 3.80 2b31A1 LEU 359 HB2 -0.02 0.12 0.07 -0.04 1.64 1.76 2b31A1 LEU 359 HB3 0.03 0.08 -0.11 -0.04 1.64 1.59 2b31A1 LEU 359 HG -0.20 0.03 -0.04 -0.04 1.64 1.39 2b31A1 LEU 359 HD13 -0.20 -0.02 -0.10 -0.04 0.93 0.58 2b31A1 LEU 359 HD23 -0.01 -0.03 -0.16 -0.04 0.89 0.65 2b31A1 ALA 360 H 0.02 0.47 -0.37 -0.55 8.40 7.98 2b31A1 ALA 360 HA 0.07 0.12 0.63 -0.75 4.34 4.41 2b31A1 ALA 360 HB3 0.03 0.01 0.14 -0.04 1.41 1.55 2b31A1 ARG 361 H 0.03 0.38 -0.52 -0.55 8.46 7.80 2b31A1 ARG 361 HA 0.03 0.25 0.96 -0.75 4.34 4.83 2b31A1 ARG 361 HB2 0.02 -0.07 0.19 -0.04 1.90 1.99 2b31A1 ARG 361 HB3 0.02 0.04 0.01 -0.04 1.80 1.83 2b31A1 ARG 361 HG2 0.01 0.11 0.12 -0.04 1.67 1.87 2b31A1 ARG 361 HG3 0.02 -0.04 -0.05 -0.04 1.67 1.55 2b31A1 ARG 361 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 2b31A1 ARG 361 HD3 0.02 -0.04 0.04 -0.04 3.22 3.19 2b31A1 VAL 362 H 0.09 0.39 -0.48 -0.55 8.24 7.69 2b31A1 VAL 362 HA 0.14 0.11 0.13 -0.75 4.13 3.76 2b31A1 VAL 362 HB 0.04 -0.03 -0.31 -0.04 2.12 1.79 2b31A1 VAL 362 HG13 0.04 0.12 0.19 -0.04 0.97 1.28 2b31A1 VAL 362 HG23 0.04 -0.01 0.02 -0.04 0.95 0.96