============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. HIS 10 0.900 -22.752 46.143 59.105 -99.200 -91.000 HIS 18 0.900 -44.231 40.728 59.150 -99.200 -91.000 TYR 33 0.840 -22.434 32.219 57.519 -99.200 -91.000 PHE 37 1.000 -24.271 28.869 48.336 -99.200 -91.000 TRP 40 1.040 -31.402 37.241 46.282 -99.200 -91.000 TRP6 40 1.020 -30.033 35.977 44.824 -99.200 -91.000 TYR 55 0.840 -48.524 20.215 47.776 -99.200 -91.000 PHE 60 1.000 -53.541 7.992 35.183 -99.200 -91.000 PHE 80 1.000 -56.792 25.188 41.831 -99.200 -91.000 HIS 88 0.900 -47.922 29.973 41.012 -99.200 -91.000 HIS 89 0.900 -53.229 26.870 38.426 -99.200 -91.000 HIS 93 0.900 -46.829 11.319 35.279 -99.200 -91.000 HIS 94 0.900 -46.177 11.278 42.194 -99.200 -91.000 TYR 100 0.840 -52.485 2.121 41.966 -99.200 -91.000 TYR 108 0.840 -48.041 26.956 46.657 -99.200 -91.000 TRP 109 1.040 -56.925 29.270 48.124 -99.200 -91.000 TRP6 109 1.020 -56.444 27.025 47.514 -99.200 -91.000 HIS 116 0.900 -64.422 26.980 55.828 -99.200 -91.000 TRP 118 1.040 -61.841 27.172 45.305 -99.200 -91.000 TRP6 118 1.020 -60.923 25.011 45.665 -99.200 -91.000 TRP 127 1.040 -65.424 17.602 40.292 -99.200 -91.000 TRP6 127 1.020 -63.371 16.853 41.191 -99.200 -91.000 TRP 128 1.040 -63.524 16.596 48.497 -99.200 -91.000 TRP6 128 1.020 -61.777 15.420 47.410 -99.200 -91.000 PHE 140 1.000 -61.291 11.894 41.630 -99.200 -91.000 PHE 141 1.000 -53.375 12.783 46.026 -99.200 -91.000 PHE 152 1.000 -44.469 30.701 54.574 -99.200 -91.000 TYR 156 0.840 -37.901 31.289 46.513 -99.200 -91.000 PHE 158 1.000 -35.321 30.745 41.403 -99.200 -91.000 HIS 179 0.900 -27.147 31.351 51.807 -99.200 -91.000 TYR 181 0.840 -25.724 28.727 59.052 -99.200 -91.000 TRP 182 1.040 -24.768 20.512 56.871 -99.200 -91.000 TRP6 182 1.020 -26.298 19.686 55.255 -99.200 -91.000 PHE 189 1.000 -39.323 26.184 59.313 -99.200 -91.000 TRP 196 1.040 -35.672 23.789 71.416 -99.200 -91.000 TRP6 196 1.020 -33.771 23.575 70.019 -99.200 -91.000 HIS 221 0.900 -47.311 14.366 63.992 -99.200 -91.000 TRP 233 1.040 -34.204 20.464 32.890 -99.200 -91.000 TRP6 233 1.020 -35.625 19.569 34.570 -99.200 -91.000 TYR 244 0.840 -31.926 18.657 37.241 -99.200 -91.000 PHE 258 1.000 -32.741 5.964 52.236 -99.200 -91.000 TYR 269 0.840 -45.667 10.916 59.296 -99.200 -91.000 PHE 273 1.000 -37.172 13.933 41.533 -99.200 -91.000 PHE 283 1.000 -43.398 13.574 31.674 -99.200 -91.000 TYR 288 0.840 -43.332 20.608 42.754 -99.200 -91.000 HIS 292 0.900 -46.903 15.737 52.782 -99.200 -91.000 TRP 293 1.040 -39.308 14.714 55.468 -99.200 -91.000 TRP6 293 1.020 -37.544 13.180 55.896 -99.200 -91.000 TRP 302 1.040 -32.433 11.234 53.869 -99.200 -91.000 TRP6 302 1.020 -32.444 12.710 52.011 -99.200 -91.000 HIS 306 0.900 -29.204 8.508 51.665 -99.200 -91.000 HIS 309 0.900 -29.396 17.556 50.795 -99.200 -91.000 PHE 313 1.000 -24.653 21.213 51.756 -99.200 -91.000 PHE 316 1.000 -26.524 25.906 44.846 -99.200 -91.000 PHE 317 1.000 -21.958 24.887 50.131 -99.200 -91.000 TYR 329 0.840 -38.406 25.872 43.893 -99.200 -91.000 HIS 330 0.900 -34.989 24.707 51.196 -99.200 -91.000 PHE 335 1.000 -47.798 22.047 57.355 -99.200 -91.000 TYR 342 0.840 -52.184 15.596 55.868 -99.200 -91.000 TYR 344 0.840 -55.055 10.588 51.326 -99.200 -91.000 HIS 348 0.900 -51.297 3.281 46.117 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a15B1 SER -9 HA -0.05 -0.04 0.14 -0.75 4.49 3.78 3a15B1 SER -9 HB2 -0.06 -0.28 0.19 -0.04 3.95 3.76 3a15B1 SER -9 HB3 -0.01 0.02 0.06 -0.04 3.93 3.96 3a15B1 SER -8 H -0.11 0.12 0.08 -0.55 8.46 8.00 3a15B1 SER -8 HA -0.41 0.06 0.71 -0.75 4.49 4.09 3a15B1 SER -8 HB2 -0.03 -0.06 0.10 -0.04 3.95 3.92 3a15B1 SER -8 HB3 -0.05 -0.00 0.11 -0.04 3.93 3.95 3a15B1 GLY -7 H -0.15 0.08 0.04 -0.55 8.43 7.84 3a15B1 GLY -7 HA2 -0.06 0.12 0.39 -0.51 4.01 3.95 3a15B1 GLY -7 HA3 -0.07 -0.00 0.21 -0.51 4.01 3.65 3a15B1 LEU -6 H -0.03 0.10 0.08 -0.55 8.37 7.98 3a15B1 LEU -6 HA -0.01 0.09 0.48 -0.75 4.35 4.16 3a15B1 LEU -6 HB2 -0.01 -0.01 0.12 -0.04 1.64 1.70 3a15B1 LEU -6 HB3 -0.01 -0.04 0.10 -0.04 1.64 1.64 3a15B1 LEU -6 HG 0.00 0.05 -0.22 -0.04 1.64 1.42 3a15B1 LEU -6 HD13 0.00 0.00 0.05 -0.04 0.93 0.95 3a15B1 LEU -6 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 3a15B1 VAL -5 H -0.02 0.03 -0.25 -0.55 8.24 7.46 3a15B1 VAL -5 HA -0.00 0.23 0.81 -0.75 4.13 4.41 3a15B1 VAL -5 HB -0.02 -0.06 0.12 -0.04 2.12 2.12 3a15B1 VAL -5 HG13 -0.01 0.03 -0.06 -0.04 0.97 0.89 3a15B1 VAL -5 HG23 -0.00 -0.02 -0.11 -0.04 0.95 0.78 3a15B1 PRO -4 HA -0.01 -0.12 0.32 -0.51 4.44 4.12 3a15B1 PRO -4 HB2 0.02 -0.02 -0.14 -0.04 2.28 2.10 3a15B1 PRO -4 HB3 0.05 0.08 -0.18 -0.04 2.02 1.93 3a15B1 PRO -4 HG2 0.02 -0.01 0.01 -0.04 2.03 2.01 3a15B1 PRO -4 HG3 -0.00 0.12 -0.07 -0.04 2.03 2.04 3a15B1 PRO -4 HD2 0.01 0.03 0.11 -0.04 3.68 3.79 3a15B1 PRO -4 HD3 0.00 0.39 -0.28 -0.04 3.65 3.72 3a15B1 ARG -3 H 0.05 0.11 0.18 -0.55 8.46 8.25 3a15B1 ARG -3 HA -0.04 0.23 0.72 -0.75 4.34 4.50 3a15B1 ARG -3 HB2 -0.06 -0.00 0.13 -0.04 1.90 1.93 3a15B1 ARG -3 HB3 -0.04 0.11 -0.09 -0.04 1.80 1.74 3a15B1 ARG -3 HG2 0.01 -0.06 0.03 -0.04 1.67 1.61 3a15B1 ARG -3 HG3 0.03 -0.02 -0.19 -0.04 1.67 1.45 3a15B1 ARG -3 HD2 -0.03 0.02 -0.02 -0.04 3.22 3.15 3a15B1 ARG -3 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.10 3a15B1 GLY -2 H -0.08 0.20 0.10 -0.55 8.43 8.10 3a15B1 GLY -2 HA2 -0.04 0.43 0.13 -0.51 4.01 4.02 3a15B1 GLY -2 HA3 -0.02 -0.13 0.37 -0.51 4.01 3.72 3a15B1 SER -1 H -0.10 0.07 0.23 -0.55 8.46 8.11 3a15B1 SER -1 HA -0.07 0.08 0.33 -0.75 4.49 4.08 3a15B1 SER -1 HB2 -0.14 -0.02 0.13 -0.04 3.95 3.87 3a15B1 SER -1 HB3 -0.11 -0.01 0.16 -0.04 3.93 3.92 3a15B1 HIS 0 H -0.06 0.36 -0.32 -0.55 8.41 7.85 3a15B1 HIS 0 HA -0.01 0.08 0.61 -0.75 4.63 4.55 3a15B1 HIS 0 HB2 -0.02 0.03 0.09 -0.04 3.26 3.33 3a15B1 HIS 0 HB3 -0.01 -0.09 0.12 -0.04 3.20 3.18 3a15B1 HIS 0 HD2 -0.02 0.03 0.06 -0.04 6.97 7.00 3a15B1 HIS 0 HE1 -0.01 -0.07 -0.10 -0.04 7.75 7.53 3a15B1 MET 1 H 0.02 0.43 -0.44 -0.55 8.47 7.94 3a15B1 MET 1 HA 0.02 0.01 0.42 -0.75 4.52 4.21 3a15B1 MET 1 HB2 -0.00 0.07 -0.09 -0.04 2.15 2.08 3a15B1 MET 1 HB3 -0.02 0.06 -0.08 -0.04 2.03 1.95 3a15B1 MET 1 HG2 -0.02 0.10 -0.36 -0.04 2.63 2.32 3a15B1 MET 1 HG3 -0.01 -0.15 -0.51 -0.04 2.56 1.85 3a15B1 MET 1 HE3 -0.08 -0.00 -0.28 -0.04 2.10 1.69 3a15B1 GLU 2 H 0.01 0.18 0.12 -0.55 8.60 8.36 3a15B1 GLU 2 HA 0.01 0.05 0.45 -0.75 4.29 4.05 3a15B1 GLU 2 HB2 0.01 0.17 -0.14 -0.04 2.09 2.08 3a15B1 GLU 2 HB3 0.02 0.03 -0.03 -0.04 1.99 1.97 3a15B1 GLU 2 HG2 0.03 0.02 0.05 -0.04 2.34 2.39 3a15B1 GLU 2 HG3 0.03 0.04 0.06 -0.04 2.34 2.43 3a15B1 SER 3 H 0.00 0.13 0.15 -0.55 8.46 8.20 3a15B1 SER 3 HA 0.00 0.06 0.88 -0.75 4.49 4.67 3a15B1 SER 3 HB2 -0.01 0.10 0.07 -0.04 3.95 4.07 3a15B1 SER 3 HB3 -0.01 0.10 0.11 -0.04 3.93 4.09 3a15B1 ALA 4 H -0.01 0.10 0.13 -0.55 8.40 8.08 3a15B1 ALA 4 HA -0.02 0.06 0.45 -0.75 4.34 4.08 3a15B1 ALA 4 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 3a15B1 ILE 5 H -0.03 -0.02 -0.31 -0.55 8.25 7.34 3a15B1 ILE 5 HA -0.09 0.13 0.59 -0.75 4.18 4.06 3a15B1 ILE 5 HB -0.05 -0.07 0.05 -0.04 1.89 1.78 3a15B1 ILE 5 HG12 -0.07 0.09 -0.15 -0.04 1.49 1.32 3a15B1 ILE 5 HG13 -0.05 -0.13 -0.08 -0.04 1.21 0.92 3a15B1 ILE 5 HG23 -0.10 0.04 -0.19 -0.04 0.93 0.65 3a15B1 ILE 5 HD13 -0.04 0.06 -0.01 -0.04 0.88 0.85 3a15B1 GLY 6 H -0.12 0.18 0.20 -0.55 8.43 8.15 3a15B1 GLY 6 HA2 -0.01 0.05 0.42 -0.51 4.01 3.96 3a15B1 GLY 6 HA3 -0.09 0.03 0.36 -0.51 4.01 3.80 3a15B1 GLU 7 H 0.04 0.13 0.19 -0.55 8.60 8.41 3a15B1 GLU 7 HA -0.01 0.15 0.36 -0.75 4.29 4.04 3a15B1 GLU 7 HB2 0.03 0.03 0.18 -0.04 2.09 2.30 3a15B1 GLU 7 HB3 0.07 -0.07 0.14 -0.04 1.99 2.09 3a15B1 GLU 7 HG2 0.03 0.00 -0.07 -0.04 2.34 2.26 3a15B1 GLU 7 HG3 0.01 0.05 0.09 -0.04 2.34 2.45 3a15B1 HIS 8 H 0.20 0.03 -0.18 -0.55 8.41 7.91 3a15B1 HIS 8 HA -0.00 0.13 0.36 -0.75 4.63 4.36 3a15B1 HIS 8 HB2 0.00 0.04 0.12 -0.04 3.26 3.39 3a15B1 HIS 8 HB3 -0.00 -0.07 0.11 -0.04 3.20 3.19 3a15B1 HIS 8 HD2 0.00 0.03 -0.11 -0.04 6.97 6.84 3a15B1 HIS 8 HE1 -0.01 0.39 0.13 -0.04 7.75 8.21 3a15B1 LEU 9 H -0.36 0.36 -0.50 -0.55 8.37 7.32 3a15B1 LEU 9 HA -0.15 0.13 0.77 -0.75 4.35 4.34 3a15B1 LEU 9 HB2 -0.29 0.09 0.01 -0.04 1.64 1.41 3a15B1 LEU 9 HB3 -0.17 -0.04 0.09 -0.04 1.64 1.47 3a15B1 LEU 9 HG -1.14 -0.11 -0.15 -0.04 1.64 0.20 3a15B1 LEU 9 HD13 -0.19 -0.02 -0.07 -0.04 0.93 0.61 3a15B1 LEU 9 HD23 -0.08 0.02 -0.07 -0.04 0.89 0.73 3a15B1 GLN 10 H -0.09 0.29 -0.16 -0.55 8.47 7.97 3a15B1 GLN 10 HA -0.06 0.04 0.51 -0.75 4.36 4.09 3a15B1 GLN 10 HB2 -0.03 0.07 0.11 -0.04 2.15 2.26 3a15B1 GLN 10 HB3 -0.03 -0.02 0.00 -0.04 2.02 1.93 3a15B1 GLN 10 HG2 -0.05 -0.04 -0.06 -0.04 2.40 2.21 3a15B1 GLN 10 HG3 -0.06 0.15 -0.17 -0.04 2.39 2.27 3a15B1 GLN 10 HE21 -0.01 -0.09 0.01 -0.04 6.97 6.83 3a15B1 GLN 10 HE22 -0.03 0.50 -0.03 -0.04 7.69 8.09 3a15B1 CYS 11 H -0.04 0.27 0.22 -0.55 8.50 8.41 3a15B1 CYS 11 HA -0.02 0.09 0.37 -0.75 4.58 4.27 3a15B1 CYS 11 HB2 -0.02 -0.01 0.12 -0.04 2.97 3.02 3a15B1 CYS 11 HB3 -0.02 0.08 -0.10 -0.04 2.97 2.88 3a15B1 PRO 12 HA -0.03 0.02 0.58 -0.51 4.44 4.50 3a15B1 PRO 12 HB2 -0.02 0.07 -0.06 -0.04 2.28 2.23 3a15B1 PRO 12 HB3 -0.02 0.00 0.09 -0.04 2.02 2.06 3a15B1 PRO 12 HG2 -0.02 0.02 0.08 -0.04 2.03 2.07 3a15B1 PRO 12 HG3 -0.01 0.02 0.07 -0.04 2.03 2.06 3a15B1 PRO 12 HD2 -0.02 0.09 0.19 -0.04 3.68 3.91 3a15B1 PRO 12 HD3 -0.01 0.11 0.12 -0.04 3.65 3.83 3a15B1 ARG 13 H -0.03 0.05 0.20 -0.55 8.46 8.12 3a15B1 ARG 13 HA -0.06 0.19 0.57 -0.75 4.34 4.29 3a15B1 ARG 13 HB2 -0.04 -0.12 0.12 -0.04 1.90 1.81 3a15B1 ARG 13 HB3 -0.07 0.21 -0.13 -0.04 1.80 1.77 3a15B1 ARG 13 HG2 -0.06 0.03 0.11 -0.04 1.67 1.71 3a15B1 ARG 13 HG3 -0.04 -0.04 0.13 -0.04 1.67 1.68 3a15B1 ARG 13 HD2 -0.03 -0.03 0.04 -0.04 3.22 3.15 3a15B1 ARG 13 HD3 -0.04 -0.17 0.06 -0.04 3.22 3.03 3a15B1 THR 14 H -0.07 0.49 0.37 -0.55 8.28 8.51 3a15B1 THR 14 HA -0.04 0.11 0.83 -0.75 4.39 4.53 3a15B1 THR 14 HB -0.03 -0.07 0.12 -0.04 4.32 4.30 3a15B1 THR 14 HG23 -0.03 0.01 0.01 -0.04 1.22 1.18 3a15B1 LEU 15 H -0.15 0.50 0.10 -0.55 8.37 8.28 3a15B1 LEU 15 HA -0.16 0.08 0.78 -0.75 4.35 4.30 3a15B1 LEU 15 HB2 -0.37 0.26 0.04 -0.04 1.64 1.52 3a15B1 LEU 15 HB3 -0.59 -0.01 -0.06 -0.04 1.64 0.94 3a15B1 LEU 15 HG -0.36 -0.04 -0.34 -0.04 1.64 0.85 3a15B1 LEU 15 HD13 -1.26 -0.01 -0.38 -0.04 0.93 -0.77 3a15B1 LEU 15 HD23 -0.31 0.02 -0.08 -0.04 0.89 0.48 3a15B1 THR 16 H -0.06 0.10 -0.04 -0.55 8.28 7.74 3a15B1 THR 16 HA -0.06 0.09 0.23 -0.75 4.39 3.90 3a15B1 THR 16 HB -0.03 -0.02 0.07 -0.04 4.32 4.29 3a15B1 THR 16 HG23 -0.03 0.01 -0.14 -0.04 1.22 1.03 3a15B1 ARG 17 H -0.03 0.06 0.12 -0.55 8.46 8.05 3a15B1 ARG 17 HA -0.01 0.12 0.46 -0.75 4.34 4.16 3a15B1 ARG 17 HB2 -0.04 0.06 0.06 -0.04 1.90 1.94 3a15B1 ARG 17 HB3 -0.04 -0.12 0.07 -0.04 1.80 1.68 3a15B1 ARG 17 HG2 0.01 0.04 -0.00 -0.04 1.67 1.68 3a15B1 ARG 17 HG3 -0.02 -0.00 0.05 -0.04 1.67 1.66 3a15B1 ARG 17 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 3a15B1 ARG 17 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 3a15B1 ARG 18 H -0.03 0.10 0.06 -0.55 8.46 8.04 3a15B1 ARG 18 HA -0.05 0.25 0.80 -0.75 4.34 4.59 3a15B1 ARG 18 HB2 -0.02 -0.01 0.12 -0.04 1.90 1.95 3a15B1 ARG 18 HB3 0.03 0.03 -0.03 -0.04 1.80 1.78 3a15B1 ARG 18 HG2 0.11 -0.04 -0.06 -0.04 1.67 1.63 3a15B1 ARG 18 HG3 -0.24 0.01 -0.25 -0.04 1.67 1.15 3a15B1 ARG 18 HD2 0.11 -0.04 -0.01 -0.04 3.22 3.24 3a15B1 ARG 18 HD3 0.23 0.29 0.01 -0.04 3.22 3.72 3a15B1 VAL 19 H -0.21 0.09 -0.16 -0.55 8.24 7.41 3a15B1 VAL 19 HA -0.24 0.23 0.90 -0.75 4.13 4.27 3a15B1 VAL 19 HB -0.42 0.04 0.03 -0.04 2.12 1.73 3a15B1 VAL 19 HG13 -1.41 -0.01 -0.21 -0.04 0.97 -0.70 3a15B1 VAL 19 HG23 -0.43 0.01 -0.12 -0.04 0.95 0.37 3a15B1 PRO 20 HA -0.04 0.14 0.48 -0.51 4.44 4.52 3a15B1 PRO 20 HB2 -0.01 -0.11 0.05 -0.04 2.28 2.18 3a15B1 PRO 20 HB3 -0.02 0.08 0.09 -0.04 2.02 2.13 3a15B1 PRO 20 HG2 0.02 -0.01 -0.00 -0.04 2.03 1.99 3a15B1 PRO 20 HG3 -0.01 0.08 0.04 -0.04 2.03 2.10 3a15B1 PRO 20 HD2 -0.06 0.10 0.18 -0.04 3.68 3.85 3a15B1 PRO 20 HD3 -0.07 0.20 0.13 -0.04 3.65 3.87 3a15B1 ASP 21 H -0.02 0.14 0.15 -0.55 8.40 8.13 3a15B1 ASP 21 HA -0.01 0.16 0.34 -0.75 4.63 4.36 3a15B1 ASP 21 HB2 -0.02 -0.04 0.17 -0.04 2.71 2.78 3a15B1 ASP 21 HB3 -0.03 0.01 -0.03 -0.04 2.70 2.61 3a15B1 THR 22 H -0.00 0.02 -0.28 -0.55 8.28 7.47 3a15B1 THR 22 HA -0.02 0.05 0.47 -0.75 4.39 4.14 3a15B1 THR 22 HB -0.02 0.04 0.06 -0.04 4.32 4.36 3a15B1 THR 22 HG23 -0.01 -0.01 0.00 -0.04 1.22 1.16 3a15B1 TYR 23 H 0.09 0.41 -0.54 -0.55 8.29 7.70 3a15B1 TYR 23 HA -0.07 -0.06 0.21 -0.75 4.56 3.88 3a15B1 TYR 23 HB2 -0.13 -0.07 0.01 -0.04 3.06 2.83 3a15B1 TYR 23 HB3 -0.09 0.06 -0.02 -0.04 2.98 2.88 3a15B1 TYR 23 HD2 -0.08 -0.03 -0.10 -0.04 7.15 6.91 3a15B1 TYR 23 HE2 -0.06 0.13 0.02 -0.04 6.85 6.89 3a15B1 THR 24 H -0.67 0.15 0.16 -0.55 8.28 7.37 3a15B1 THR 24 HA -0.43 0.18 0.82 -0.75 4.39 4.21 3a15B1 THR 24 HB -0.25 -0.05 0.17 -0.04 4.32 4.15 3a15B1 THR 24 HG23 -0.17 0.06 -0.00 -0.04 1.22 1.06 3a15B1 PRO 25 HA -0.48 0.07 0.53 -0.51 4.44 4.05 3a15B1 PRO 25 HB2 -0.64 0.07 0.02 -0.04 2.28 1.69 3a15B1 PRO 25 HB3 -0.77 0.15 0.11 -0.04 2.02 1.46 3a15B1 PRO 25 HG2 -0.20 -0.00 0.03 -0.04 2.03 1.82 3a15B1 PRO 25 HG3 -0.24 0.16 0.13 -0.04 2.03 2.03 3a15B1 PRO 25 HD2 -0.27 0.05 0.20 -0.04 3.68 3.62 3a15B1 PRO 25 HD3 -0.35 0.19 0.14 -0.04 3.65 3.59 3a15B1 PRO 26 HA -0.13 0.12 0.51 -0.51 4.44 4.43 3a15B1 PRO 26 HB2 0.02 0.01 0.06 -0.04 2.28 2.33 3a15B1 PRO 26 HB3 -0.03 0.00 0.12 -0.04 2.02 2.07 3a15B1 PRO 26 HG2 -0.35 0.02 0.04 -0.04 2.03 1.69 3a15B1 PRO 26 HG3 0.03 0.01 0.10 -0.04 2.03 2.14 3a15B1 PRO 26 HD2 -0.70 0.08 0.23 -0.04 3.68 3.25 3a15B1 PRO 26 HD3 -0.21 0.14 0.27 -0.04 3.65 3.81 3a15B1 PHE 27 H -0.65 0.19 -0.11 -0.55 8.34 7.21 3a15B1 PHE 27 HA -0.08 0.19 0.57 -0.75 4.62 4.55 3a15B1 PHE 27 HB2 -0.08 0.11 0.02 -0.04 3.15 3.17 3a15B1 PHE 27 HB3 -0.14 0.02 -0.10 -0.04 3.06 2.80 3a15B1 PHE 27 HD2 -0.18 0.14 -0.32 -0.04 7.28 6.88 3a15B1 PHE 27 HE2 -1.19 -0.04 -0.11 -0.04 7.38 6.00 3a15B1 PHE 27 HZ -0.49 -0.09 -0.08 -0.04 7.32 6.62 3a15B1 PRO 28 HA -0.32 0.11 0.54 -0.51 4.44 4.27 3a15B1 PRO 28 HB2 -1.31 -0.00 -0.11 -0.04 2.28 0.81 3a15B1 PRO 28 HB3 -0.31 0.02 0.02 -0.04 2.02 1.71 3a15B1 PRO 28 HG2 0.09 0.05 0.06 -0.04 2.03 2.18 3a15B1 PRO 28 HG3 0.09 0.03 0.04 -0.04 2.03 2.15 3a15B1 PRO 28 HD2 0.13 0.12 0.17 -0.04 3.68 4.06 3a15B1 PRO 28 HD3 0.04 0.14 0.13 -0.04 3.65 3.92 3a15B1 MET 29 H -0.68 0.27 0.25 -0.55 8.47 7.76 3a15B1 MET 29 HA -0.33 0.24 0.59 -0.75 4.52 4.27 3a15B1 MET 29 HB2 -1.15 -0.03 -0.06 -0.04 2.15 0.86 3a15B1 MET 29 HB3 -0.39 -0.03 0.00 -0.04 2.03 1.57 3a15B1 MET 29 HG2 -0.34 0.06 -0.60 -0.04 2.63 1.70 3a15B1 MET 29 HG3 -0.50 -0.12 -0.18 -0.04 2.56 1.72 3a15B1 MET 29 HE3 -0.18 -0.02 -0.33 -0.04 2.10 1.52 3a15B1 TRP 30 H 0.21 0.64 0.35 -0.55 7.97 8.62 3a15B1 TRP 30 HA -0.04 0.22 0.78 -0.75 4.62 4.83 3a15B1 TRP 30 HB2 -0.05 0.07 -0.00 -0.04 3.23 3.21 3a15B1 TRP 30 HB3 -0.03 0.00 0.03 -0.04 3.23 3.19 3a15B1 TRP 30 HD1 -0.02 0.31 -0.38 -0.04 7.22 7.09 3a15B1 TRP 30 HE1 -0.00 -0.06 -0.14 -0.04 10.20 9.95 3a15B1 TRP 30 HE3 -0.05 0.20 -0.17 -0.04 7.59 7.53 3a15B1 TRP 30 HZ2 0.02 -0.00 -0.11 -0.04 7.44 7.30 3a15B1 TRP 30 HZ3 0.06 0.16 -0.50 -0.04 7.13 6.82 3a15B1 TRP 30 HH2 0.04 0.06 -0.13 -0.04 7.19 7.13 3a15B1 VAL 31 H 0.20 0.25 0.21 -0.55 8.24 8.35 3a15B1 VAL 31 HA 0.20 0.08 0.83 -0.75 4.13 4.48 3a15B1 VAL 31 HB 0.03 0.01 0.19 -0.04 2.12 2.31 3a15B1 VAL 31 HG13 -0.03 0.02 -0.10 -0.04 0.97 0.82 3a15B1 VAL 31 HG23 0.03 0.05 -0.08 -0.04 0.95 0.91 3a15B1 GLY 32 H 0.27 0.06 0.14 -0.55 8.43 8.35 3a15B1 GLY 32 HA2 0.03 0.21 0.69 -0.51 4.01 4.44 3a15B1 GLY 32 HA3 0.13 -0.03 0.34 -0.51 4.01 3.95 3a15B1 ARG 33 H 0.02 0.73 0.30 -0.55 8.46 8.95 3a15B1 ARG 33 HA 0.04 0.19 0.86 -0.75 4.34 4.67 3a15B1 ARG 33 HB2 0.01 -0.04 -0.27 -0.04 1.90 1.56 3a15B1 ARG 33 HB3 0.03 -0.06 -0.15 -0.04 1.80 1.58 3a15B1 ARG 33 HG2 0.04 0.06 -0.39 -0.04 1.67 1.33 3a15B1 ARG 33 HG3 0.03 0.08 -0.38 -0.04 1.67 1.36 3a15B1 ARG 33 HD2 0.04 -0.09 -0.04 -0.04 3.22 3.08 3a15B1 ARG 33 HD3 0.03 0.10 -0.04 -0.04 3.22 3.27 3a15B1 ALA 34 H 0.07 0.34 0.20 -0.55 8.40 8.47 3a15B1 ALA 34 HA 0.03 -0.00 0.58 -0.75 4.34 4.19 3a15B1 ALA 34 HB3 0.08 0.03 0.08 -0.04 1.41 1.56 3a15B1 ASP 35 H -0.02 0.11 0.14 -0.55 8.40 8.08 3a15B1 ASP 35 HA -0.20 0.15 0.62 -0.75 4.63 4.44 3a15B1 ASP 35 HB2 -0.16 -0.06 0.23 -0.04 2.71 2.68 3a15B1 ASP 35 HB3 -0.06 0.08 0.13 -0.04 2.70 2.81 3a15B1 ASP 36 H -0.42 0.15 0.16 -0.55 8.40 7.75 3a15B1 ASP 36 HA -0.35 0.20 0.27 -0.75 4.63 4.00 3a15B1 ASP 36 HB2 -0.31 -0.04 0.16 -0.04 2.71 2.48 3a15B1 ASP 36 HB3 -0.11 0.02 -0.01 -0.04 2.70 2.55 3a15B1 ALA 37 H -0.09 -0.05 -0.56 -0.55 8.40 7.15 3a15B1 ALA 37 HA -0.01 0.09 0.47 -0.75 4.34 4.13 3a15B1 ALA 37 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.38 3a15B1 LEU 38 H 0.01 0.41 -0.24 -0.55 8.37 8.00 3a15B1 LEU 38 HA 0.07 0.12 0.77 -0.75 4.35 4.56 3a15B1 LEU 38 HB2 0.07 -0.05 0.06 -0.04 1.64 1.68 3a15B1 LEU 38 HB3 0.11 0.10 0.11 -0.04 1.64 1.91 3a15B1 LEU 38 HG 0.13 0.05 -0.04 -0.04 1.64 1.75 3a15B1 LEU 38 HD13 0.17 0.01 -0.08 -0.04 0.93 0.99 3a15B1 LEU 38 HD23 0.27 -0.01 -0.37 -0.04 0.89 0.74 3a15B1 GLN 39 H 0.08 0.18 0.15 -0.55 8.47 8.33 3a15B1 GLN 39 HA 0.10 0.18 0.82 -0.75 4.36 4.70 3a15B1 GLN 39 HB2 0.06 -0.03 0.17 -0.04 2.15 2.31 3a15B1 GLN 39 HB3 0.07 -0.06 0.04 -0.04 2.02 2.03 3a15B1 GLN 39 HG2 0.04 0.16 -0.17 -0.04 2.40 2.40 3a15B1 GLN 39 HG3 0.04 -0.05 0.03 -0.04 2.39 2.37 3a15B1 GLN 39 HE21 0.06 -0.08 0.05 -0.04 6.97 6.96 3a15B1 GLN 39 HE22 0.04 0.59 0.05 -0.04 7.69 8.33 3a15B1 GLN 40 H 0.11 0.21 0.10 -0.55 8.47 8.35 3a15B1 GLN 40 HA 0.18 0.16 0.74 -0.75 4.36 4.69 3a15B1 GLN 40 HB2 0.10 0.03 -0.30 -0.04 2.15 1.94 3a15B1 GLN 40 HB3 0.08 -0.17 -0.00 -0.04 2.02 1.89 3a15B1 GLN 40 HG2 0.09 0.12 -0.35 -0.04 2.40 2.23 3a15B1 GLN 40 HG3 0.14 0.03 -0.58 -0.04 2.39 1.94 3a15B1 GLN 40 HE21 0.06 -0.11 0.00 -0.04 6.97 6.87 3a15B1 GLN 40 HE22 0.10 0.68 0.05 -0.04 7.69 8.49 3a15B1 VAL 41 H 0.17 0.49 0.10 -0.55 8.24 8.45 3a15B1 VAL 41 HA 0.12 0.10 0.61 -0.75 4.13 4.20 3a15B1 VAL 41 HB 0.08 0.08 0.08 -0.04 2.12 2.31 3a15B1 VAL 41 HG13 0.11 -0.02 -0.12 -0.04 0.97 0.90 3a15B1 VAL 41 HG23 -0.14 0.02 -0.14 -0.04 0.95 0.65 3a15B1 VAL 42 H 0.18 0.50 0.24 -0.55 8.24 8.61 3a15B1 VAL 42 HA 0.03 0.35 0.90 -0.75 4.13 4.66 3a15B1 VAL 42 HB 0.04 -0.12 0.04 -0.04 2.12 2.04 3a15B1 VAL 42 HG13 -0.22 0.01 -0.27 -0.04 0.97 0.45 3a15B1 VAL 42 HG23 -0.10 -0.01 -0.29 -0.04 0.95 0.52 3a15B1 MET 43 H 0.03 0.85 0.29 -0.55 8.47 9.09 3a15B1 MET 43 HA -0.23 0.22 0.98 -0.75 4.52 4.75 3a15B1 MET 43 HB2 0.14 -0.00 0.20 -0.04 2.15 2.44 3a15B1 MET 43 HB3 -0.01 -0.02 0.00 -0.04 2.03 1.97 3a15B1 MET 43 HG2 0.29 -0.03 -0.10 -0.04 2.63 2.74 3a15B1 MET 43 HG3 0.12 -0.04 -0.28 -0.04 2.56 2.31 3a15B1 MET 43 HE3 -0.07 -0.00 -0.13 -0.04 2.10 1.85 3a15B1 GLY 44 H -0.07 0.80 0.27 -0.55 8.43 8.88 3a15B1 GLY 44 HA2 0.07 0.16 0.97 -0.51 4.01 4.70 3a15B1 GLY 44 HA3 0.16 0.00 0.28 -0.51 4.01 3.94 3a15B1 TYR 45 H 0.35 0.68 0.25 -0.55 8.29 9.02 3a15B1 TYR 45 HA 0.14 0.15 0.81 -0.75 4.56 4.91 3a15B1 TYR 45 HB2 0.25 0.03 0.21 -0.04 3.06 3.52 3a15B1 TYR 45 HB3 0.30 -0.02 -0.07 -0.04 2.98 3.14 3a15B1 TYR 45 HD2 0.20 0.11 -0.12 -0.04 7.15 7.30 3a15B1 TYR 45 HE2 0.25 0.00 -0.15 -0.04 6.85 6.92 3a15B1 LEU 46 H 0.14 0.85 0.33 -0.55 8.37 9.14 3a15B1 LEU 46 HA 0.02 0.24 1.00 -0.75 4.35 4.85 3a15B1 LEU 46 HB2 0.09 0.10 0.24 -0.04 1.64 2.02 3a15B1 LEU 46 HB3 0.04 0.02 0.03 -0.04 1.64 1.69 3a15B1 LEU 46 HG 0.03 0.03 -0.01 -0.04 1.64 1.66 3a15B1 LEU 46 HD13 0.09 -0.01 -0.32 -0.04 0.93 0.65 3a15B1 LEU 46 HD23 0.38 0.00 -0.07 -0.04 0.89 1.17 3a15B1 GLY 47 H -0.48 0.63 0.37 -0.55 8.43 8.40 3a15B1 GLY 47 HA2 -0.24 0.34 1.05 -0.51 4.01 4.65 3a15B1 GLY 47 HA3 -1.69 -0.08 0.20 -0.51 4.01 1.93 3a15B1 VAL 48 H -0.05 0.71 0.41 -0.55 8.24 8.76 3a15B1 VAL 48 HA -0.09 0.34 0.96 -0.75 4.13 4.58 3a15B1 VAL 48 HB 0.11 -0.10 0.18 -0.04 2.12 2.27 3a15B1 VAL 48 HG13 -0.04 0.02 -0.02 -0.04 0.97 0.89 3a15B1 VAL 48 HG23 0.27 0.01 -0.17 -0.04 0.95 1.00 3a15B1 GLN 49 H -0.06 0.82 0.32 -0.55 8.47 9.00 3a15B1 GLN 49 HA 0.14 0.31 1.08 -0.75 4.36 5.13 3a15B1 GLN 49 HB2 0.26 -0.05 -0.12 -0.04 2.15 2.20 3a15B1 GLN 49 HB3 0.13 -0.04 0.12 -0.04 2.02 2.19 3a15B1 GLN 49 HG2 0.28 -0.02 -0.17 -0.04 2.40 2.45 3a15B1 GLN 49 HG3 0.15 0.10 -0.03 -0.04 2.39 2.57 3a15B1 GLN 49 HE21 -0.45 -0.05 -0.05 -0.04 6.97 6.38 3a15B1 GLN 49 HE22 0.01 0.05 -0.11 -0.04 7.69 7.60 3a15B1 PHE 50 H -0.10 0.72 0.40 -0.55 8.34 8.81 3a15B1 PHE 50 HA 0.09 0.17 0.70 -0.75 4.62 4.83 3a15B1 PHE 50 HB2 0.01 -0.12 0.11 -0.04 3.15 3.11 3a15B1 PHE 50 HB3 0.00 0.14 -0.07 -0.04 3.06 3.08 3a15B1 PHE 50 HD2 0.02 0.04 -0.31 -0.04 7.28 6.98 3a15B1 PHE 50 HE2 0.06 0.01 -0.17 -0.04 7.38 7.24 3a15B1 PHE 50 HZ 0.09 0.03 -0.08 -0.04 7.32 7.32 3a15B1 ARG 51 H 0.12 0.12 0.23 -0.55 8.46 8.37 3a15B1 ARG 51 HA -0.43 0.00 0.93 -0.75 4.34 4.08 3a15B1 ARG 51 HB2 -0.37 0.00 0.06 -0.04 1.90 1.56 3a15B1 ARG 51 HB3 -0.15 0.00 0.13 -0.04 1.80 1.74 3a15B1 ARG 51 HG2 -0.37 0.00 -0.02 -0.04 1.67 1.24 3a15B1 ARG 51 HG3 -1.21 0.00 -0.01 -0.04 1.67 0.41 3a15B1 ARG 51 HD2 -0.24 0.03 -0.01 -0.04 3.22 2.96 3a15B1 ARG 51 HD3 -0.22 0.01 0.00 -0.04 3.22 2.97 3a15B1 ASP 52 H 0.11 0.07 0.19 -0.55 8.40 8.23 3a15B1 ASP 52 HA 0.02 0.28 0.77 -0.75 4.63 4.94 3a15B1 ASP 52 HB2 0.04 -0.00 0.09 -0.04 2.71 2.80 3a15B1 ASP 52 HB3 0.02 -0.02 0.10 -0.04 2.70 2.76 3a15B1 GLU 53 H 0.05 0.24 0.21 -0.55 8.60 8.55 3a15B1 GLU 53 HA 0.14 0.11 0.44 -0.75 4.29 4.23 3a15B1 GLU 53 HB2 0.05 0.06 0.19 -0.04 2.09 2.35 3a15B1 GLU 53 HB3 0.03 -0.01 0.13 -0.04 1.99 2.10 3a15B1 GLU 53 HG2 0.03 0.04 0.03 -0.04 2.34 2.40 3a15B1 GLU 53 HG3 0.02 0.01 -0.10 -0.04 2.34 2.23 3a15B1 ASP 54 H 0.03 0.08 -0.21 -0.55 8.40 7.75 3a15B1 ASP 54 HA -0.00 0.13 0.41 -0.75 4.63 4.41 3a15B1 ASP 54 HB2 -0.00 0.06 0.15 -0.04 2.71 2.88 3a15B1 ASP 54 HB3 0.01 -0.00 0.09 -0.04 2.70 2.76 3a15B1 GLN 55 H 0.04 0.46 -0.50 -0.55 8.47 7.93 3a15B1 GLN 55 HA -0.07 0.18 0.80 -0.75 4.36 4.52 3a15B1 GLN 55 HB2 0.15 0.10 0.08 -0.04 2.15 2.43 3a15B1 GLN 55 HB3 -0.05 0.01 0.10 -0.04 2.02 2.04 3a15B1 GLN 55 HG2 0.02 0.14 0.01 -0.04 2.40 2.54 3a15B1 GLN 55 HG3 0.05 -0.11 -0.02 -0.04 2.39 2.27 3a15B1 GLN 55 HE21 0.10 0.14 0.18 -0.04 6.97 7.35 3a15B1 GLN 55 HE22 0.05 0.11 -0.03 -0.04 7.69 7.78 3a15B1 ARG 56 H -0.13 0.49 -0.09 -0.55 8.46 8.18 3a15B1 ARG 56 HA -0.97 -0.01 0.32 -0.75 4.34 2.93 3a15B1 ARG 56 HB2 -0.00 0.01 0.15 -0.04 1.90 2.01 3a15B1 ARG 56 HB3 -0.08 0.09 0.14 -0.04 1.80 1.90 3a15B1 ARG 56 HG2 -0.10 -0.02 -0.15 -0.04 1.67 1.36 3a15B1 ARG 56 HG3 -0.05 -0.04 0.02 -0.04 1.67 1.56 3a15B1 ARG 56 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.16 3a15B1 ARG 56 HD3 0.00 0.02 -0.02 -0.04 3.22 3.19 3a15B1 PRO 57 HA -0.08 0.07 0.45 -0.51 4.44 4.37 3a15B1 PRO 57 HB2 -0.05 0.05 0.02 -0.04 2.28 2.26 3a15B1 PRO 57 HB3 -0.04 0.03 0.05 -0.04 2.02 2.03 3a15B1 PRO 57 HG2 -0.04 0.08 0.04 -0.04 2.03 2.07 3a15B1 PRO 57 HG3 -0.05 0.03 0.04 -0.04 2.03 2.02 3a15B1 PRO 57 HD2 -0.09 0.20 -0.29 -0.04 3.68 3.46 3a15B1 PRO 57 HD3 -0.08 0.15 0.09 -0.04 3.65 3.76 3a15B1 ALA 58 H -0.10 0.21 -0.22 -0.55 8.40 7.75 3a15B1 ALA 58 HA -0.01 0.02 0.41 -0.75 4.34 4.01 3a15B1 ALA 58 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 3a15B1 ALA 59 H -0.27 0.58 -0.14 -0.55 8.40 8.02 3a15B1 ALA 59 HA -0.05 0.03 0.43 -0.75 4.34 4.00 3a15B1 ALA 59 HB3 -0.50 0.01 -0.01 -0.04 1.41 0.86 3a15B1 LEU 60 H -0.14 0.69 -0.03 -0.55 8.37 8.33 3a15B1 LEU 60 HA -0.01 -0.00 0.42 -0.75 4.35 4.00 3a15B1 LEU 60 HB2 -0.06 0.09 0.14 -0.04 1.64 1.78 3a15B1 LEU 60 HB3 -0.03 -0.01 -0.04 -0.04 1.64 1.52 3a15B1 LEU 60 HG -0.07 -0.00 0.01 -0.04 1.64 1.54 3a15B1 LEU 60 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 3a15B1 LEU 60 HD23 -0.00 -0.01 -0.17 -0.04 0.89 0.66 3a15B1 GLN 61 H -0.02 0.58 -0.14 -0.55 8.47 8.35 3a15B1 GLN 61 HA 0.01 -0.00 0.46 -0.75 4.36 4.07 3a15B1 GLN 61 HB2 0.03 0.13 0.19 -0.04 2.15 2.46 3a15B1 GLN 61 HB3 0.05 -0.04 -0.01 -0.04 2.02 1.98 3a15B1 GLN 61 HG2 0.01 -0.05 0.03 -0.04 2.40 2.35 3a15B1 GLN 61 HG3 -0.01 0.04 0.05 -0.04 2.39 2.43 3a15B1 GLN 61 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 3a15B1 GLN 61 HE22 0.04 0.02 -0.01 -0.04 7.69 7.69 3a15B1 ALA 62 H 0.10 0.57 -0.18 -0.55 8.40 8.34 3a15B1 ALA 62 HA 0.28 -0.01 0.40 -0.75 4.34 4.26 3a15B1 ALA 62 HB3 0.46 0.03 0.09 -0.04 1.41 1.96 3a15B1 MET 63 H 0.07 0.58 -0.09 -0.55 8.47 8.48 3a15B1 MET 63 HA -0.00 0.01 0.42 -0.75 4.52 4.19 3a15B1 MET 63 HB2 0.06 0.02 0.08 -0.04 2.15 2.27 3a15B1 MET 63 HB3 0.02 0.14 0.13 -0.04 2.03 2.27 3a15B1 MET 63 HG2 -0.03 -0.04 -0.19 -0.04 2.63 2.33 3a15B1 MET 63 HG3 0.02 -0.04 -0.07 -0.04 2.56 2.43 3a15B1 MET 63 HE3 0.01 0.01 -0.13 -0.04 2.10 1.96 3a15B1 ARG 64 H -0.02 0.65 -0.17 -0.55 8.46 8.37 3a15B1 ARG 64 HA -0.09 -0.04 0.44 -0.75 4.34 3.90 3a15B1 ARG 64 HB2 -0.03 0.10 0.18 -0.04 1.90 2.11 3a15B1 ARG 64 HB3 -0.05 -0.08 0.06 -0.04 1.80 1.69 3a15B1 ARG 64 HG2 -0.03 -0.10 0.04 -0.04 1.67 1.53 3a15B1 ARG 64 HG3 -0.02 0.30 0.10 -0.04 1.67 2.01 3a15B1 ARG 64 HD2 -0.02 -0.11 0.00 -0.04 3.22 3.05 3a15B1 ARG 64 HD3 -0.02 0.38 0.08 -0.04 3.22 3.62 3a15B1 ASP 65 H -0.08 0.53 -0.17 -0.55 8.40 8.14 3a15B1 ASP 65 HA -0.19 -0.01 0.44 -0.75 4.63 4.12 3a15B1 ASP 65 HB2 -0.17 0.15 0.16 -0.04 2.71 2.81 3a15B1 ASP 65 HB3 -0.48 -0.05 -0.01 -0.04 2.70 2.12 3a15B1 ILE 66 H -0.34 0.53 -0.17 -0.55 8.25 7.72 3a15B1 ILE 66 HA -0.59 0.02 0.43 -0.75 4.18 3.29 3a15B1 ILE 66 HB -0.28 0.13 0.17 -0.04 1.89 1.88 3a15B1 ILE 66 HG12 -0.38 -0.05 -0.02 -0.04 1.49 0.99 3a15B1 ILE 66 HG13 -0.59 0.09 0.02 -0.04 1.21 0.68 3a15B1 ILE 66 HG23 -0.43 -0.02 -0.14 -0.04 0.93 0.30 3a15B1 ILE 66 HD13 0.16 -0.02 -0.15 -0.04 0.88 0.83 3a15B1 VAL 67 H -0.35 0.57 -0.10 -0.55 8.24 7.81 3a15B1 VAL 67 HA -0.88 0.01 0.36 -0.75 4.13 2.86 3a15B1 VAL 67 HB -0.19 0.12 0.13 -0.04 2.12 2.14 3a15B1 VAL 67 HG13 -0.15 -0.02 -0.14 -0.04 0.97 0.62 3a15B1 VAL 67 HG23 -0.23 0.02 -0.03 -0.04 0.95 0.67 3a15B1 ALA 68 H -0.21 0.63 -0.15 -0.55 8.40 8.12 3a15B1 ALA 68 HA -0.07 -0.02 0.43 -0.75 4.34 3.93 3a15B1 ALA 68 HB3 -0.10 0.03 0.08 -0.04 1.41 1.38 3a15B1 GLY 69 H -0.21 0.47 -0.34 -0.55 8.43 7.81 3a15B1 GLY 69 HA2 0.05 -0.04 0.38 -0.51 4.01 3.88 3a15B1 GLY 69 HA3 0.05 0.06 0.27 -0.51 4.01 3.88 3a15B1 PHE 70 H -0.01 0.42 -0.50 -0.55 8.34 7.70 3a15B1 PHE 70 HA -0.06 0.01 0.52 -0.75 4.62 4.34 3a15B1 PHE 70 HB2 -0.30 0.30 0.13 -0.04 3.15 3.24 3a15B1 PHE 70 HB3 -0.31 -0.02 0.02 -0.04 3.06 2.71 3a15B1 PHE 70 HD2 -0.59 -0.01 -0.14 -0.04 7.28 6.50 3a15B1 PHE 70 HE2 -0.31 -0.04 -0.16 -0.04 7.38 6.83 3a15B1 PHE 70 HZ -0.19 -0.01 -0.14 -0.04 7.32 6.93 3a15B1 ASP 71 H 0.11 0.41 -0.32 -0.55 8.40 8.05 3a15B1 ASP 71 HA 0.05 0.08 0.46 -0.75 4.63 4.46 3a15B1 ASP 71 HB2 0.04 0.17 0.08 -0.04 2.71 2.96 3a15B1 ASP 71 HB3 0.03 -0.09 0.07 -0.04 2.70 2.67 3a15B1 LEU 72 H 0.22 0.26 -0.50 -0.55 8.37 7.81 3a15B1 LEU 72 HA 0.10 0.03 0.38 -0.75 4.35 4.10 3a15B1 LEU 72 HB2 0.31 0.19 0.06 -0.04 1.64 2.16 3a15B1 LEU 72 HB3 0.13 -0.04 0.10 -0.04 1.64 1.79 3a15B1 LEU 72 HG 0.10 0.04 0.02 -0.04 1.64 1.76 3a15B1 LEU 72 HD13 0.01 -0.01 0.01 -0.04 0.93 0.89 3a15B1 LEU 72 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.83 3a15B1 PRO 73 HA 0.10 0.03 0.51 -0.51 4.44 4.57 3a15B1 PRO 73 HB2 0.10 -0.00 0.02 -0.04 2.28 2.36 3a15B1 PRO 73 HB3 0.08 -0.01 0.08 -0.04 2.02 2.13 3a15B1 PRO 73 HG2 0.05 0.00 0.09 -0.04 2.03 2.13 3a15B1 PRO 73 HG3 0.05 0.05 0.10 -0.04 2.03 2.20 3a15B1 PRO 73 HD2 0.08 0.06 0.20 -0.04 3.68 3.97 3a15B1 PRO 73 HD3 0.07 0.15 0.19 -0.04 3.65 4.01 3a15B1 ASP 74 H 0.11 0.10 0.16 -0.55 8.40 8.22 3a15B1 ASP 74 HA 0.16 -0.05 0.31 -0.75 4.63 4.30 3a15B1 ASP 74 HB2 0.28 0.22 -0.16 -0.04 2.71 3.01 3a15B1 ASP 74 HB3 0.31 0.10 0.20 -0.04 2.70 3.27 3a15B1 GLY 75 H 0.14 0.37 -0.44 -0.55 8.43 7.95 3a15B1 GLY 75 HA2 -0.66 -0.04 0.40 -0.51 4.01 3.20 3a15B1 GLY 75 HA3 -0.18 0.40 0.29 -0.51 4.01 4.01 3a15B1 PRO 76 HA -1.88 -0.05 0.38 -0.51 4.44 2.37 3a15B1 PRO 76 HB2 -1.28 0.04 0.07 -0.04 2.28 1.08 3a15B1 PRO 76 HB3 -3.32 -0.09 -0.10 -0.04 2.02 -1.53 3a15B1 PRO 76 HG2 -1.61 0.05 -0.02 -0.04 2.03 0.41 3a15B1 PRO 76 HG3 -3.16 -0.01 0.03 -0.04 2.03 -1.16 3a15B1 PRO 76 HD2 -1.01 0.21 0.24 -0.04 3.68 3.07 3a15B1 PRO 76 HD3 -1.74 0.09 0.15 -0.04 3.65 2.10 3a15B1 ALA 77 H -0.48 0.26 0.40 -0.55 8.40 8.03 3a15B1 ALA 77 HA -0.20 0.14 0.50 -0.75 4.34 4.03 3a15B1 ALA 77 HB3 -0.11 -0.02 0.13 -0.04 1.41 1.37 3a15B1 HIS 78 H -0.28 0.21 -0.02 -0.55 8.41 7.78 3a15B1 HIS 78 HA -0.15 0.16 0.64 -0.75 4.63 4.52 3a15B1 HIS 78 HB2 -0.15 0.14 -0.29 -0.04 3.26 2.92 3a15B1 HIS 78 HB3 -0.10 -0.12 -0.13 -0.04 3.20 2.80 3a15B1 HIS 78 HD2 -0.13 -0.10 -0.24 -0.04 6.97 6.46 3a15B1 HIS 78 HE1 -0.13 -0.02 0.01 -0.04 7.75 7.56 3a15B1 HIS 79 H -0.82 0.30 0.19 -0.55 8.41 7.53 3a15B1 HIS 79 HA -0.26 0.22 0.63 -0.75 4.63 4.47 3a15B1 HIS 79 HB2 0.04 0.08 0.10 -0.04 3.26 3.45 3a15B1 HIS 79 HB3 -0.32 0.00 -0.08 -0.04 3.20 2.76 3a15B1 HIS 79 HD2 0.00 -0.05 -0.28 -0.04 6.97 6.60 3a15B1 HIS 79 HE1 -0.00 0.03 -0.08 -0.04 7.75 7.65 3a15B1 ASP 80 H 0.06 0.46 0.35 -0.55 8.40 8.72 3a15B1 ASP 80 HA -0.05 0.13 0.38 -0.75 4.63 4.33 3a15B1 ASP 80 HB2 0.09 -0.01 0.17 -0.04 2.71 2.92 3a15B1 ASP 80 HB3 -0.04 0.10 0.03 -0.04 2.70 2.75 3a15B1 LEU 81 H 0.11 0.23 0.23 -0.55 8.37 8.40 3a15B1 LEU 81 HA 0.14 0.27 0.99 -0.75 4.35 5.00 3a15B1 LEU 81 HB2 0.09 0.16 0.04 -0.04 1.64 1.89 3a15B1 LEU 81 HB3 0.10 0.03 -0.06 -0.04 1.64 1.67 3a15B1 LEU 81 HG 0.11 -0.07 -0.07 -0.04 1.64 1.56 3a15B1 LEU 81 HD13 0.06 -0.00 -0.26 -0.04 0.93 0.68 3a15B1 LEU 81 HD23 0.12 0.03 -0.23 -0.04 0.89 0.77 3a15B1 THR 82 H 0.16 0.57 0.37 -0.55 8.28 8.83 3a15B1 THR 82 HA 0.15 0.20 1.04 -0.75 4.39 5.03 3a15B1 THR 82 HB -0.00 -0.03 -0.15 -0.04 4.32 4.11 3a15B1 THR 82 HG23 -0.06 -0.02 -0.42 -0.04 1.22 0.68 3a15B1 HIS 83 H 0.25 0.60 0.38 -0.55 8.41 9.09 3a15B1 HIS 83 HA 0.17 0.33 1.07 -0.75 4.63 5.45 3a15B1 HIS 83 HB2 0.18 0.00 -0.07 -0.04 3.26 3.35 3a15B1 HIS 83 HB3 0.37 0.03 0.09 -0.04 3.20 3.65 3a15B1 HIS 83 HD2 0.15 -0.01 -0.06 -0.04 6.97 7.00 3a15B1 HIS 83 HE1 0.19 -0.02 -0.12 -0.04 7.75 7.75 3a15B1 HIS 84 H -0.43 0.54 0.40 -0.55 8.41 8.37 3a15B1 HIS 84 HA -0.11 0.09 0.31 -0.75 4.63 4.16 3a15B1 HIS 84 HB2 -0.02 0.12 0.19 -0.04 3.26 3.52 3a15B1 HIS 84 HB3 -0.04 0.02 0.09 -0.04 3.20 3.23 3a15B1 HIS 84 HD2 0.02 0.10 -0.33 -0.04 6.97 6.71 3a15B1 HIS 84 HE1 0.14 -0.02 -0.18 -0.04 7.75 7.66 3a15B1 ILE 85 H 0.04 0.22 0.18 -0.55 8.25 8.14 3a15B1 ILE 85 HA -0.19 0.29 0.96 -0.75 4.18 4.49 3a15B1 ILE 85 HB 0.05 -0.01 0.14 -0.04 1.89 2.02 3a15B1 ILE 85 HG12 -0.01 0.03 -0.11 -0.04 1.49 1.36 3a15B1 ILE 85 HG13 0.10 -0.13 -0.16 -0.04 1.21 0.97 3a15B1 ILE 85 HG23 -0.01 0.06 -0.20 -0.04 0.93 0.75 3a15B1 ILE 85 HD13 0.13 0.01 -0.02 -0.04 0.88 0.96 3a15B1 ASP 86 H -0.03 0.58 0.21 -0.55 8.40 8.61 3a15B1 ASP 86 HA 0.15 0.20 0.59 -0.75 4.63 4.81 3a15B1 ASP 86 HB2 0.11 -0.02 0.18 -0.04 2.71 2.94 3a15B1 ASP 86 HB3 0.11 0.06 0.03 -0.04 2.70 2.87 3a15B1 ASN 87 H 0.05 0.21 0.18 -0.55 8.53 8.42 3a15B1 ASN 87 HA 0.02 0.18 0.45 -0.75 4.76 4.66 3a15B1 ASN 87 HB2 -0.00 0.04 0.16 -0.04 2.88 3.04 3a15B1 ASN 87 HB3 0.01 0.03 0.10 -0.04 2.79 2.89 3a15B1 ASN 87 HD21 -0.05 0.06 0.06 -0.04 7.03 7.06 3a15B1 ASN 87 HD22 -0.04 -0.00 -0.05 -0.04 7.74 7.60 3a15B1 GLN 88 H -0.00 -0.04 -0.35 -0.55 8.47 7.53 3a15B1 GLN 88 HA -0.04 0.27 0.84 -0.75 4.36 4.68 3a15B1 GLN 88 HB2 -0.37 -0.10 0.01 -0.04 2.15 1.64 3a15B1 GLN 88 HB3 -0.14 0.05 0.13 -0.04 2.02 2.02 3a15B1 GLN 88 HG2 -0.12 -0.07 -0.10 -0.04 2.40 2.07 3a15B1 GLN 88 HG3 -0.43 -0.04 -0.03 -0.04 2.39 1.85 3a15B1 GLN 88 HE21 -0.04 0.05 -0.06 -0.04 6.97 6.88 3a15B1 GLN 88 HE22 -0.04 -0.08 -0.23 -0.04 7.69 7.30 3a15B1 GLY 89 H 0.03 0.46 -0.26 -0.55 8.43 8.11 3a15B1 GLY 89 HA2 -0.01 0.09 0.27 -0.51 4.01 3.84 3a15B1 GLY 89 HA3 -0.05 0.11 0.48 -0.51 4.01 4.04 3a15B1 TYR 90 H 0.23 -0.09 -0.24 -0.55 8.29 7.64 3a15B1 TYR 90 HA -0.13 0.18 0.80 -0.75 4.56 4.65 3a15B1 TYR 90 HB2 0.05 -0.15 0.02 -0.04 3.06 2.94 3a15B1 TYR 90 HB3 -0.03 0.12 -0.06 -0.04 2.98 2.98 3a15B1 TYR 90 HD2 -0.09 -0.05 -0.26 -0.04 7.15 6.70 3a15B1 TYR 90 HE2 -0.08 0.07 -0.04 -0.04 6.85 6.76 3a15B1 GLU 91 H -0.43 0.59 0.43 -0.55 8.60 8.64 3a15B1 GLU 91 HA -0.35 0.20 0.87 -0.75 4.29 4.25 3a15B1 GLU 91 HB2 -1.95 -0.06 0.08 -0.04 2.09 0.11 3a15B1 GLU 91 HB3 -0.37 0.00 0.04 -0.04 1.99 1.62 3a15B1 GLU 91 HG2 -0.16 0.01 -0.07 -0.04 2.34 2.08 3a15B1 GLU 91 HG3 -0.42 0.07 0.02 -0.04 2.34 1.97 3a15B1 ASN 92 H -0.45 0.53 0.37 -0.55 8.53 8.44 3a15B1 ASN 92 HA 0.02 0.27 1.06 -0.75 4.76 5.36 3a15B1 ASN 92 HB2 -0.75 -0.02 0.08 -0.04 2.88 2.15 3a15B1 ASN 92 HB3 0.16 -0.00 -0.13 -0.04 2.79 2.77 3a15B1 ASN 92 HD21 -0.02 -0.11 -0.22 -0.04 7.03 6.64 3a15B1 ASN 92 HD22 -0.42 0.15 -0.17 -0.04 7.74 7.26 3a15B1 LEU 93 H 0.16 0.73 0.36 -0.55 8.37 9.08 3a15B1 LEU 93 HA 0.18 0.31 1.08 -0.75 4.35 5.17 3a15B1 LEU 93 HB2 0.14 -0.04 0.20 -0.04 1.64 1.91 3a15B1 LEU 93 HB3 0.15 0.03 0.06 -0.04 1.64 1.83 3a15B1 LEU 93 HG 0.41 -0.04 -0.06 -0.04 1.64 1.91 3a15B1 LEU 93 HD13 0.13 0.01 -0.17 -0.04 0.93 0.87 3a15B1 LEU 93 HD23 0.33 0.01 -0.06 -0.04 0.89 1.12 3a15B1 ILE 94 H 0.18 0.62 0.26 -0.55 8.25 8.77 3a15B1 ILE 94 HA 0.10 0.31 1.05 -0.75 4.18 4.88 3a15B1 ILE 94 HB 0.29 -0.06 -0.08 -0.04 1.89 2.01 3a15B1 ILE 94 HG12 0.40 0.02 -0.31 -0.04 1.49 1.55 3a15B1 ILE 94 HG13 0.35 -0.04 -0.63 -0.04 1.21 0.86 3a15B1 ILE 94 HG23 0.40 -0.01 -0.39 -0.04 0.93 0.89 3a15B1 ILE 94 HD13 0.49 -0.01 -0.23 -0.04 0.88 1.08 3a15B1 VAL 95 H 0.07 0.83 0.33 -0.55 8.24 8.92 3a15B1 VAL 95 HA 0.11 0.19 0.95 -0.75 4.13 4.64 3a15B1 VAL 95 HB -0.03 -0.00 0.19 -0.04 2.12 2.24 3a15B1 VAL 95 HG13 -0.07 -0.00 -0.15 -0.04 0.97 0.71 3a15B1 VAL 95 HG23 -0.06 0.01 -0.03 -0.04 0.95 0.83 3a15B1 VAL 96 H 0.11 0.56 0.28 -0.55 8.24 8.64 3a15B1 VAL 96 HA -0.19 0.32 1.17 -0.75 4.13 4.68 3a15B1 VAL 96 HB -0.23 -0.04 -0.07 -0.04 2.12 1.73 3a15B1 VAL 96 HG13 0.11 0.00 -0.02 -0.04 0.97 1.03 3a15B1 VAL 96 HG23 -1.12 -0.01 -0.25 -0.04 0.95 -0.47 3a15B1 GLY 97 H -0.24 0.72 0.36 -0.55 8.43 8.72 3a15B1 GLY 97 HA2 -0.49 0.31 1.09 -0.51 4.01 4.41 3a15B1 GLY 97 HA3 -0.94 0.03 0.35 -0.51 4.01 2.93 3a15B1 TYR 98 H -0.45 0.61 0.30 -0.55 8.29 8.19 3a15B1 TYR 98 HA -0.02 0.35 1.13 -0.75 4.56 5.26 3a15B1 TYR 98 HB2 -0.12 0.01 0.02 -0.04 3.06 2.92 3a15B1 TYR 98 HB3 -0.08 0.01 -0.08 -0.04 2.98 2.80 3a15B1 TYR 98 HD2 -0.05 0.09 -0.24 -0.04 7.15 6.91 3a15B1 TYR 98 HE2 -0.02 0.01 -0.18 -0.04 6.85 6.62 3a15B1 TRP 99 H 0.39 0.69 0.36 -0.55 7.97 8.87 3a15B1 TRP 99 HA -0.10 0.12 0.98 -0.75 4.62 4.86 3a15B1 TRP 99 HB2 -0.10 -0.02 0.13 -0.04 3.23 3.20 3a15B1 TRP 99 HB3 -0.08 -0.07 0.06 -0.04 3.23 3.11 3a15B1 TRP 99 HD1 -0.14 -0.05 -0.16 -0.04 7.22 6.83 3a15B1 TRP 99 HE1 -0.49 0.58 -0.03 -0.04 10.20 10.22 3a15B1 TRP 99 HE3 -0.27 0.11 -0.22 -0.04 7.59 7.18 3a15B1 TRP 99 HZ2 -2.25 0.09 -0.06 -0.04 7.44 5.17 3a15B1 TRP 99 HZ3 -0.38 -0.02 -0.05 -0.04 7.13 6.64 3a15B1 TRP 99 HH2 -0.77 0.04 -0.07 -0.04 7.19 6.34 3a15B1 LYS 100 H 0.11 0.21 0.19 -0.55 8.42 8.38 3a15B1 LYS 100 HA 0.09 0.00 0.52 -0.75 4.32 4.18 3a15B1 LYS 100 HB2 0.06 -0.02 0.09 -0.04 1.87 1.95 3a15B1 LYS 100 HB3 0.05 0.00 0.13 -0.04 1.79 1.93 3a15B1 LYS 100 HG2 0.02 0.10 0.02 -0.04 1.46 1.56 3a15B1 LYS 100 HG3 -0.00 -0.08 0.09 -0.04 1.46 1.43 3a15B1 LYS 100 HD2 0.00 -0.07 0.04 -0.04 1.69 1.62 3a15B1 LYS 100 HD3 0.01 0.00 0.05 -0.04 1.68 1.69 3a15B1 LYS 100 HE2 -0.04 0.18 0.15 -0.04 2.99 3.24 3a15B1 LYS 100 HE3 -0.04 -0.06 0.06 -0.04 2.99 2.90 3a15B1 ASP 101 H 0.18 0.12 -0.22 -0.55 8.40 7.93 3a15B1 ASP 101 HA 0.08 0.29 0.87 -0.75 4.63 5.11 3a15B1 ASP 101 HB2 0.07 0.19 -0.15 -0.04 2.71 2.77 3a15B1 ASP 101 HB3 0.09 -0.03 0.04 -0.04 2.70 2.76 3a15B1 VAL 102 H 0.04 0.29 0.13 -0.55 8.24 8.15 3a15B1 VAL 102 HA -0.05 0.11 0.29 -0.75 4.13 3.72 3a15B1 VAL 102 HB 0.01 -0.04 0.09 -0.04 2.12 2.14 3a15B1 VAL 102 HG13 -0.04 0.01 -0.19 -0.04 0.97 0.70 3a15B1 VAL 102 HG23 0.02 0.06 -0.13 -0.04 0.95 0.86 3a15B1 SER 103 H 0.02 0.14 -0.06 -0.55 8.46 8.01 3a15B1 SER 103 HA 0.04 0.09 0.32 -0.75 4.49 4.18 3a15B1 SER 103 HB2 0.04 0.00 0.03 -0.04 3.95 3.98 3a15B1 SER 103 HB3 0.05 0.06 0.00 -0.04 3.93 4.00 3a15B1 SER 104 H 0.05 0.05 -0.44 -0.55 8.46 7.58 3a15B1 SER 104 HA 0.10 0.07 0.46 -0.75 4.49 4.36 3a15B1 SER 104 HB2 0.11 -0.04 0.07 -0.04 3.95 4.05 3a15B1 SER 104 HB3 0.17 0.08 0.11 -0.04 3.93 4.25 3a15B1 GLN 105 H -0.18 0.34 -0.08 -0.55 8.47 8.00 3a15B1 GLN 105 HA -0.89 0.18 0.42 -0.75 4.36 3.32 3a15B1 GLN 105 HB2 -1.18 -0.02 0.07 -0.04 2.15 0.97 3a15B1 GLN 105 HB3 -0.51 0.06 0.03 -0.04 2.02 1.56 3a15B1 GLN 105 HG2 -2.40 0.04 -0.02 -0.04 2.40 -0.02 3a15B1 GLN 105 HG3 -1.68 -0.03 -0.11 -0.04 2.39 0.53 3a15B1 GLN 105 HE21 -0.17 0.01 -0.13 -0.04 6.97 6.64 3a15B1 GLN 105 HE22 -0.39 0.04 -0.10 -0.04 7.69 7.20 3a15B1 HIS 106 H -0.02 0.46 -0.25 -0.55 8.41 8.06 3a15B1 HIS 106 HA -0.09 0.00 0.37 -0.75 4.63 4.16 3a15B1 HIS 106 HB2 -0.07 0.00 0.02 -0.04 3.26 3.17 3a15B1 HIS 106 HB3 -0.04 0.00 0.08 -0.04 3.20 3.20 3a15B1 HIS 106 HD2 -0.05 0.00 -0.04 -0.04 6.97 6.84 3a15B1 HIS 106 HE1 -0.01 -0.00 -0.07 -0.04 7.75 7.63 3a15B1 ARG 107 H 0.07 0.60 -0.10 -0.55 8.46 8.47 3a15B1 ARG 107 HA -0.06 0.00 0.41 -0.75 4.34 3.94 3a15B1 ARG 107 HB2 0.10 0.13 0.16 -0.04 1.90 2.25 3a15B1 ARG 107 HB3 0.06 -0.02 -0.03 -0.04 1.80 1.77 3a15B1 ARG 107 HG2 0.06 -0.05 0.01 -0.04 1.67 1.65 3a15B1 ARG 107 HG3 0.08 0.17 0.06 -0.04 1.67 1.93 3a15B1 ARG 107 HD2 0.05 -0.00 -0.03 -0.04 3.22 3.20 3a15B1 ARG 107 HD3 0.05 -0.04 -0.04 -0.04 3.22 3.16 3a15B1 TRP 108 H 0.22 0.57 -0.18 -0.55 7.97 8.03 3a15B1 TRP 108 HA 0.03 0.08 0.39 -0.75 4.62 4.36 3a15B1 TRP 108 HB2 0.18 0.20 -0.05 -0.04 3.23 3.52 3a15B1 TRP 108 HB3 -0.03 0.02 0.13 -0.04 3.23 3.32 3a15B1 TRP 108 HD1 0.14 0.16 -0.29 -0.04 7.22 7.20 3a15B1 TRP 108 HE1 0.19 0.50 -0.06 -0.04 10.20 10.79 3a15B1 TRP 108 HE3 -0.16 0.03 -0.11 -0.04 7.59 7.31 3a15B1 TRP 108 HZ2 0.26 0.03 -0.19 -0.04 7.44 7.49 3a15B1 TRP 108 HZ3 -0.05 -0.05 -0.11 -0.04 7.13 6.88 3a15B1 TRP 108 HH2 0.18 -0.02 -0.09 -0.04 7.19 7.22 3a15B1 SER 109 H 0.11 0.55 -0.13 -0.55 8.46 8.44 3a15B1 SER 109 HA -0.50 0.00 0.25 -0.75 4.49 3.49 3a15B1 SER 109 HB2 0.04 0.00 0.05 -0.04 3.95 4.00 3a15B1 SER 109 HB3 -0.14 0.00 0.02 -0.04 3.93 3.77 3a15B1 THR 110 H -0.23 0.43 -0.33 -0.55 8.28 7.60 3a15B1 THR 110 HA -0.15 0.11 0.70 -0.75 4.39 4.29 3a15B1 THR 110 HB -0.14 -0.07 0.07 -0.04 4.32 4.14 3a15B1 THR 110 HG23 -0.45 0.01 -0.05 -0.04 1.22 0.69 3a15B1 SER 111 H -0.19 0.38 -0.30 -0.55 8.46 7.81 3a15B1 SER 111 HA -0.08 -0.02 0.43 -0.75 4.49 4.07 3a15B1 SER 111 HB2 -0.06 -0.10 0.10 -0.04 3.95 3.85 3a15B1 SER 111 HB3 -0.07 0.20 0.16 -0.04 3.93 4.18 3a15B1 THR 112 H -0.05 0.11 0.18 -0.55 8.28 7.97 3a15B1 THR 112 HA -0.05 0.07 0.25 -0.75 4.39 3.90 3a15B1 THR 112 HB -0.03 0.03 0.13 -0.04 4.32 4.40 3a15B1 THR 112 HG23 -0.02 -0.00 -0.05 -0.04 1.22 1.11 3a15B1 PRO 113 HA -0.01 0.04 0.37 -0.51 4.44 4.32 3a15B1 PRO 113 HB2 -0.09 0.10 -0.01 -0.04 2.28 2.24 3a15B1 PRO 113 HB3 -0.03 0.03 0.06 -0.04 2.02 2.04 3a15B1 PRO 113 HG2 -0.03 0.08 0.04 -0.04 2.03 2.08 3a15B1 PRO 113 HG3 -0.02 0.02 0.05 -0.04 2.03 2.04 3a15B1 PRO 113 HD2 -0.09 0.11 -0.17 -0.04 3.68 3.49 3a15B1 PRO 113 HD3 -0.04 0.02 0.12 -0.04 3.65 3.70 3a15B1 ILE 114 H -0.22 0.28 -0.33 -0.55 8.25 7.44 3a15B1 ILE 114 HA -0.21 0.06 0.41 -0.75 4.18 3.68 3a15B1 ILE 114 HB -0.64 0.22 0.10 -0.04 1.89 1.53 3a15B1 ILE 114 HG12 -0.55 -0.10 0.01 -0.04 1.49 0.81 3a15B1 ILE 114 HG13 -2.11 0.07 -0.06 -0.04 1.21 -0.93 3a15B1 ILE 114 HG23 -1.14 -0.03 -0.17 -0.04 0.93 -0.45 3a15B1 ILE 114 HD13 -0.26 0.02 -0.07 -0.04 0.88 0.54 3a15B1 ALA 115 H -0.15 0.67 -0.04 -0.55 8.40 8.33 3a15B1 ALA 115 HA 0.05 0.02 0.41 -0.75 4.34 4.06 3a15B1 ALA 115 HB3 -0.04 0.03 -0.00 -0.04 1.41 1.36 3a15B1 SER 116 H -0.00 0.61 -0.22 -0.55 8.46 8.30 3a15B1 SER 116 HA -0.00 -0.01 0.32 -0.75 4.49 4.04 3a15B1 SER 116 HB2 0.00 -0.10 0.02 -0.04 3.95 3.84 3a15B1 SER 116 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.94 3a15B1 TRP 117 H 0.21 0.35 -0.38 -0.55 7.97 7.60 3a15B1 TRP 117 HA -0.06 -0.04 0.45 -0.75 4.62 4.22 3a15B1 TRP 117 HB2 -0.05 0.09 0.14 -0.04 3.23 3.36 3a15B1 TRP 117 HB3 -0.03 0.13 0.16 -0.04 3.23 3.44 3a15B1 TRP 117 HD1 -0.04 -0.03 -0.01 -0.04 7.22 7.10 3a15B1 TRP 117 HE1 -0.03 -0.04 -0.05 -0.04 10.20 10.05 3a15B1 TRP 117 HE3 0.14 0.06 -0.21 -0.04 7.59 7.54 3a15B1 TRP 117 HZ2 0.02 -0.04 -0.03 -0.04 7.44 7.35 3a15B1 TRP 117 HZ3 0.25 -0.01 -0.09 -0.04 7.13 7.23 3a15B1 TRP 117 HH2 0.06 0.00 -0.07 -0.04 7.19 7.14 3a15B1 TRP 118 H 0.40 0.56 -0.04 -0.55 7.97 8.34 3a15B1 TRP 118 HA -0.20 0.00 0.29 -0.75 4.62 3.96 3a15B1 TRP 118 HB2 0.11 0.02 0.06 -0.04 3.23 3.39 3a15B1 TRP 118 HB3 -0.02 0.07 0.09 -0.04 3.23 3.32 3a15B1 TRP 118 HD1 -0.03 0.01 -0.13 -0.04 7.22 7.04 3a15B1 TRP 118 HE1 0.00 -0.05 -0.12 -0.04 10.20 10.00 3a15B1 TRP 118 HE3 0.14 0.03 -0.06 -0.04 7.59 7.66 3a15B1 TRP 118 HZ2 0.03 -0.07 -0.24 -0.04 7.44 7.12 3a15B1 TRP 118 HZ3 0.17 0.01 -0.12 -0.04 7.13 7.16 3a15B1 TRP 118 HH2 0.13 -0.08 -0.47 -0.04 7.19 6.73 3a15B1 GLU 119 H -0.00 0.53 -0.25 -0.55 8.60 8.33 3a15B1 GLU 119 HA -0.31 0.06 0.50 -0.75 4.29 3.79 3a15B1 GLU 119 HB2 -0.05 0.10 0.02 -0.04 2.09 2.12 3a15B1 GLU 119 HB3 -0.09 -0.10 0.06 -0.04 1.99 1.81 3a15B1 GLU 119 HG2 -0.02 -0.06 -0.04 -0.04 2.34 2.18 3a15B1 GLU 119 HG3 0.09 -0.00 -0.05 -0.04 2.34 2.34 3a15B1 SER 120 H -0.29 0.34 -0.46 -0.55 8.46 7.51 3a15B1 SER 120 HA -0.16 -0.01 0.27 -0.75 4.49 3.84 3a15B1 SER 120 HB2 -0.18 0.34 0.21 -0.04 3.95 4.28 3a15B1 SER 120 HB3 -0.41 0.12 0.16 -0.04 3.93 3.75 3a15B1 GLU 121 H -0.13 0.16 0.21 -0.55 8.60 8.29 3a15B1 GLU 121 HA -0.15 0.15 0.57 -0.75 4.29 4.11 3a15B1 GLU 121 HB2 -0.08 -0.01 0.09 -0.04 2.09 2.05 3a15B1 GLU 121 HB3 -0.08 0.00 0.12 -0.04 1.99 1.98 3a15B1 GLU 121 HG2 -0.08 0.01 0.12 -0.04 2.34 2.35 3a15B1 GLU 121 HG3 -0.06 0.01 0.06 -0.04 2.34 2.30 3a15B1 ASP 122 H -0.17 0.10 -0.24 -0.55 8.40 7.54 3a15B1 ASP 122 HA -0.10 0.04 0.43 -0.75 4.63 4.24 3a15B1 ASP 122 HB2 -0.28 0.08 -0.00 -0.04 2.71 2.47 3a15B1 ASP 122 HB3 -0.14 0.04 -0.03 -0.04 2.70 2.53 3a15B1 ARG 123 H -0.38 0.44 -0.39 -0.55 8.46 7.58 3a15B1 ARG 123 HA -0.33 0.04 0.38 -0.75 4.34 3.66 3a15B1 ARG 123 HB2 -0.48 0.12 0.00 -0.04 1.90 1.49 3a15B1 ARG 123 HB3 -0.62 -0.04 0.01 -0.04 1.80 1.10 3a15B1 ARG 123 HG2 -0.86 -0.06 0.04 -0.04 1.67 0.74 3a15B1 ARG 123 HG3 -0.98 0.18 0.02 -0.04 1.67 0.84 3a15B1 ARG 123 HD2 -2.69 0.04 -0.10 -0.04 3.22 0.43 3a15B1 ARG 123 HD3 -2.46 -0.04 -0.04 -0.04 3.22 0.63 3a15B1 LEU 124 H -0.14 0.30 -0.35 -0.55 8.37 7.63 3a15B1 LEU 124 HA -0.02 0.13 0.61 -0.75 4.35 4.31 3a15B1 LEU 124 HB2 -0.08 0.12 0.15 -0.04 1.64 1.79 3a15B1 LEU 124 HB3 -0.04 -0.04 0.07 -0.04 1.64 1.58 3a15B1 LEU 124 HG -0.15 0.05 -0.01 -0.04 1.64 1.50 3a15B1 LEU 124 HD13 -0.08 -0.01 0.04 -0.04 0.93 0.83 3a15B1 LEU 124 HD23 -0.07 -0.00 -0.05 -0.04 0.89 0.72 3a15B1 SER 125 H -0.06 0.32 -0.01 -0.55 8.46 8.17 3a15B1 SER 125 HA -0.01 0.10 0.55 -0.75 4.49 4.37 3a15B1 SER 125 HB2 -0.02 -0.02 0.08 -0.04 3.95 3.95 3a15B1 SER 125 HB3 -0.03 -0.02 0.07 -0.04 3.93 3.90 3a15B1 ASP 126 H 0.02 0.36 -0.33 -0.55 8.40 7.90 3a15B1 ASP 126 HA 0.04 -0.00 0.38 -0.75 4.63 4.29 3a15B1 ASP 126 HB2 0.22 0.19 0.08 -0.04 2.71 3.16 3a15B1 ASP 126 HB3 0.16 -0.11 -0.02 -0.04 2.70 2.68 3a15B1 GLY 127 H 0.04 0.27 -0.45 -0.55 8.43 7.75 3a15B1 GLY 127 HA2 0.03 0.03 0.27 -0.51 4.01 3.84 3a15B1 GLY 127 HA3 0.03 0.03 0.51 -0.51 4.01 4.07 3a15B1 LEU 128 H 0.02 0.03 -0.38 -0.55 8.37 7.48 3a15B1 LEU 128 HA -0.01 0.07 0.81 -0.75 4.35 4.46 3a15B1 LEU 128 HB2 -0.47 -0.01 -0.03 -0.04 1.64 1.08 3a15B1 LEU 128 HB3 -0.40 0.08 0.10 -0.04 1.64 1.37 3a15B1 LEU 128 HG -0.01 0.09 -0.19 -0.04 1.64 1.49 3a15B1 LEU 128 HD13 0.06 -0.03 -0.20 -0.04 0.93 0.72 3a15B1 LEU 128 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.74 3a15B1 GLY 129 H -0.04 0.49 0.38 -0.55 8.43 8.72 3a15B1 GLY 129 HA2 -0.00 0.42 0.89 -0.51 4.01 4.80 3a15B1 GLY 129 HA3 0.04 -0.12 0.35 -0.51 4.01 3.77 3a15B1 PHE 130 H 0.25 0.59 0.31 -0.55 8.34 8.94 3a15B1 PHE 130 HA 0.15 0.31 0.87 -0.75 4.62 5.19 3a15B1 PHE 130 HB2 0.08 -0.06 0.03 -0.04 3.15 3.16 3a15B1 PHE 130 HB3 0.54 0.04 0.09 -0.04 3.06 3.69 3a15B1 PHE 130 HD2 0.15 0.05 -0.02 -0.04 7.28 7.42 3a15B1 PHE 130 HE2 0.13 0.07 0.00 -0.04 7.38 7.55 3a15B1 PHE 130 HZ 0.02 -0.05 -0.05 -0.04 7.32 7.19 3a15B1 PHE 131 H 0.04 0.51 0.32 -0.55 8.34 8.66 3a15B1 PHE 131 HA 0.34 0.23 0.58 -0.75 4.62 5.01 3a15B1 PHE 131 HB2 -0.36 0.05 0.09 -0.04 3.15 2.89 3a15B1 PHE 131 HB3 0.17 0.01 0.04 -0.04 3.06 3.24 3a15B1 PHE 131 HD2 0.15 0.05 -0.35 -0.04 7.28 7.08 3a15B1 PHE 131 HE2 0.16 0.01 -0.26 -0.04 7.38 7.24 3a15B1 PHE 131 HZ 0.19 0.01 -0.23 -0.04 7.32 7.25 3a15B1 ARG 132 H 0.11 0.65 0.30 -0.55 8.46 8.97 3a15B1 ARG 132 HA 0.02 0.24 0.76 -0.75 4.34 4.61 3a15B1 ARG 132 HB2 -0.25 -0.05 0.14 -0.04 1.90 1.70 3a15B1 ARG 132 HB3 -0.22 -0.01 -0.01 -0.04 1.80 1.52 3a15B1 ARG 132 HG2 -0.39 0.04 0.04 -0.04 1.67 1.33 3a15B1 ARG 132 HG3 -1.30 -0.01 -0.29 -0.04 1.67 0.03 3a15B1 ARG 132 HD2 -1.80 -0.01 -0.08 -0.04 3.22 1.29 3a15B1 ARG 132 HD3 -0.56 -0.03 -0.07 -0.04 3.22 2.52 3a15B1 GLU 133 H 0.24 0.75 0.19 -0.55 8.60 9.23 3a15B1 GLU 133 HA 0.16 0.22 1.04 -0.75 4.29 4.96 3a15B1 GLU 133 HB2 0.33 -0.01 0.21 -0.04 2.09 2.58 3a15B1 GLU 133 HB3 0.36 -0.01 0.06 -0.04 1.99 2.36 3a15B1 GLU 133 HG2 0.21 -0.01 -0.03 -0.04 2.34 2.47 3a15B1 GLU 133 HG3 0.20 -0.02 -0.29 -0.04 2.34 2.19 3a15B1 ILE 134 H -0.16 0.74 0.24 -0.55 8.25 8.53 3a15B1 ILE 134 HA -0.00 0.24 1.01 -0.75 4.18 4.67 3a15B1 ILE 134 HB -0.15 0.01 0.07 -0.04 1.89 1.78 3a15B1 ILE 134 HG12 -0.02 -0.04 -0.20 -0.04 1.49 1.19 3a15B1 ILE 134 HG13 -0.06 -0.09 -0.38 -0.04 1.21 0.64 3a15B1 ILE 134 HG23 -0.19 -0.00 -0.23 -0.04 0.93 0.46 3a15B1 ILE 134 HD13 -0.14 0.02 -0.12 -0.04 0.88 0.60 3a15B1 VAL 135 H -0.07 0.65 0.36 -0.55 8.24 8.62 3a15B1 VAL 135 HA -0.37 0.34 1.09 -0.75 4.13 4.44 3a15B1 VAL 135 HB -1.76 0.01 -0.03 -0.04 2.12 0.31 3a15B1 VAL 135 HG13 -0.34 -0.03 -0.28 -0.04 0.97 0.29 3a15B1 VAL 135 HG23 -0.08 0.01 -0.05 -0.04 0.95 0.79 3a15B1 ALA 136 H -0.16 0.49 0.18 -0.55 8.40 8.37 3a15B1 ALA 136 HA 0.06 0.30 1.06 -0.75 4.34 5.01 3a15B1 ALA 136 HB3 -0.00 -0.04 -0.01 -0.04 1.41 1.31 3a15B1 PRO 137 HA 0.35 0.00 0.76 -0.51 4.44 5.04 3a15B1 PRO 137 HB2 0.41 0.09 -0.10 -0.04 2.28 2.63 3a15B1 PRO 137 HB3 0.33 0.19 0.10 -0.04 2.02 2.61 3a15B1 PRO 137 HG2 0.12 -0.03 -0.03 -0.04 2.03 2.05 3a15B1 PRO 137 HG3 0.31 -0.00 -0.06 -0.04 2.03 2.24 3a15B1 PRO 137 HD2 0.16 0.13 0.04 -0.04 3.68 3.98 3a15B1 PRO 137 HD3 0.41 0.06 -0.20 -0.04 3.65 3.88 3a15B1 ARG 138 H 0.20 0.06 0.26 -0.55 8.46 8.43 3a15B1 ARG 138 HA 0.17 0.17 0.86 -0.75 4.34 4.79 3a15B1 ARG 138 HB2 0.12 -0.09 0.15 -0.04 1.90 2.04 3a15B1 ARG 138 HB3 0.10 0.06 0.26 -0.04 1.80 2.19 3a15B1 ARG 138 HG2 0.10 0.05 0.11 -0.04 1.67 1.89 3a15B1 ARG 138 HG3 0.12 -0.04 0.16 -0.04 1.67 1.87 3a15B1 ARG 138 HD2 0.07 0.05 0.08 -0.04 3.22 3.39 3a15B1 ARG 138 HD3 0.07 -0.01 0.05 -0.04 3.22 3.29 3a15B1 ALA 139 H 0.14 0.65 0.19 -0.55 8.40 8.83 3a15B1 ALA 139 HA 0.09 0.05 0.31 -0.75 4.34 4.04 3a15B1 ALA 139 HB3 0.07 0.03 0.06 -0.04 1.41 1.53 3a15B1 GLU 140 H 0.04 0.05 -0.24 -0.55 8.60 7.90 3a15B1 GLU 140 HA -0.07 0.18 0.49 -0.75 4.29 4.14 3a15B1 GLU 140 HB2 -0.00 -0.00 0.06 -0.04 2.09 2.10 3a15B1 GLU 140 HB3 -0.01 0.05 0.07 -0.04 1.99 2.07 3a15B1 GLU 140 HG2 0.06 -0.08 -0.01 -0.04 2.34 2.26 3a15B1 GLU 140 HG3 0.05 -0.02 -0.20 -0.04 2.34 2.13 3a15B1 GLN 141 H 0.11 0.54 -0.53 -0.55 8.47 8.05 3a15B1 GLN 141 HA 0.27 0.12 0.72 -0.75 4.36 4.70 3a15B1 GLN 141 HB2 0.22 0.02 0.20 -0.04 2.15 2.55 3a15B1 GLN 141 HB3 0.16 0.17 0.32 -0.04 2.02 2.63 3a15B1 GLN 141 HG2 0.10 0.03 -0.06 -0.04 2.40 2.42 3a15B1 GLN 141 HG3 0.11 -0.08 -0.11 -0.04 2.39 2.27 3a15B1 GLN 141 HE21 0.11 -0.17 -0.02 -0.04 6.97 6.85 3a15B1 GLN 141 HE22 0.07 0.05 -0.10 -0.04 7.69 7.67 3a15B1 PHE 142 H -0.16 0.39 -0.05 -0.55 8.34 7.98 3a15B1 PHE 142 HA -0.26 0.17 0.77 -0.75 4.62 4.55 3a15B1 PHE 142 HB2 -0.02 0.04 0.11 -0.04 3.15 3.24 3a15B1 PHE 142 HB3 0.07 -0.04 -0.07 -0.04 3.06 2.98 3a15B1 PHE 142 HD2 0.03 0.05 -0.28 -0.04 7.28 7.04 3a15B1 PHE 142 HE2 0.05 -0.07 -0.20 -0.04 7.38 7.12 3a15B1 PHE 142 HZ 0.05 -0.03 -0.14 -0.04 7.32 7.16 3a15B1 GLU 143 H -0.30 0.62 0.40 -0.55 8.60 8.77 3a15B1 GLU 143 HA -0.29 0.22 0.78 -0.75 4.29 4.25 3a15B1 GLU 143 HB2 -0.24 0.06 -0.00 -0.04 2.09 1.87 3a15B1 GLU 143 HB3 -0.64 0.09 -0.43 -0.04 1.99 0.96 3a15B1 GLU 143 HG2 -0.45 0.16 -0.11 -0.04 2.34 1.89 3a15B1 GLU 143 HG3 -0.75 -0.03 0.03 -0.04 2.34 1.55 3a15B1 THR 144 H -0.07 0.32 0.28 -0.55 8.28 8.27 3a15B1 THR 144 HA -0.02 0.22 1.13 -0.75 4.39 4.97 3a15B1 THR 144 HB -0.27 0.04 0.15 -0.04 4.32 4.20 3a15B1 THR 144 HG23 0.25 -0.01 -0.11 -0.04 1.22 1.31 3a15B1 LEU 145 H -0.51 0.61 0.36 -0.55 8.37 8.28 3a15B1 LEU 145 HA -0.26 0.28 0.72 -0.75 4.35 4.34 3a15B1 LEU 145 HB2 -0.33 0.04 -0.18 -0.04 1.64 1.14 3a15B1 LEU 145 HB3 -0.78 -0.13 0.10 -0.04 1.64 0.78 3a15B1 LEU 145 HG -0.31 0.04 -0.18 -0.04 1.64 1.15 3a15B1 LEU 145 HD13 -0.24 0.04 -0.07 -0.04 0.93 0.62 3a15B1 LEU 145 HD23 -0.27 -0.03 -0.10 -0.04 0.89 0.45 3a15B1 TYR 146 H -0.04 0.90 0.40 -0.55 8.29 9.00 3a15B1 TYR 146 HA -0.21 0.13 1.18 -0.75 4.56 4.91 3a15B1 TYR 146 HB2 -0.25 0.10 0.08 -0.04 3.06 2.94 3a15B1 TYR 146 HB3 -1.19 -0.00 0.02 -0.04 2.98 1.77 3a15B1 TYR 146 HD2 -0.27 0.05 -0.17 -0.04 7.15 6.71 3a15B1 TYR 146 HE2 -0.15 -0.07 -0.08 -0.04 6.85 6.51 3a15B1 ALA 147 H 0.05 0.60 0.35 -0.55 8.40 8.84 3a15B1 ALA 147 HA 0.32 0.22 0.80 -0.75 4.34 4.92 3a15B1 ALA 147 HB3 0.32 -0.03 0.20 -0.04 1.41 1.85 3a15B1 PHE 148 H -0.13 0.22 -0.50 -0.55 8.34 7.39 3a15B1 PHE 148 HA -0.15 0.17 0.50 -0.75 4.62 4.39 3a15B1 PHE 148 HB2 -0.11 -0.12 0.04 -0.04 3.15 2.92 3a15B1 PHE 148 HB3 0.04 0.17 -0.13 -0.04 3.06 3.09 3a15B1 PHE 148 HD2 0.01 0.01 -0.31 -0.04 7.28 6.95 3a15B1 PHE 148 HE2 0.05 0.02 -0.35 -0.04 7.38 7.06 3a15B1 PHE 148 HZ -0.09 -0.04 -0.18 -0.04 7.32 6.98 3a15B1 GLN 149 H -0.22 0.08 0.10 -0.55 8.47 7.88 3a15B1 GLN 149 HA -0.54 0.22 0.84 -0.75 4.36 4.13 3a15B1 GLN 149 HB2 -0.49 -0.01 0.01 -0.04 2.15 1.62 3a15B1 GLN 149 HB3 -0.49 0.01 -0.03 -0.04 2.02 1.47 3a15B1 GLN 149 HG2 -2.00 0.07 -0.16 -0.04 2.40 0.28 3a15B1 GLN 149 HG3 -2.42 -0.05 -0.35 -0.04 2.39 -0.47 3a15B1 GLN 149 HE21 -0.18 0.01 -0.04 -0.04 6.97 6.72 3a15B1 GLN 149 HE22 -0.58 -0.01 -0.05 -0.04 7.69 7.00 3a15B1 GLU 150 H -0.03 0.03 0.04 -0.55 8.60 8.10 3a15B1 GLU 150 HA -0.13 0.19 0.76 -0.75 4.29 4.35 3a15B1 GLU 150 HB2 -0.09 0.00 0.04 -0.04 2.09 2.00 3a15B1 GLU 150 HB3 -0.10 0.02 0.00 -0.04 1.99 1.88 3a15B1 GLU 150 HG2 -0.14 -0.07 -0.11 -0.04 2.34 1.97 3a15B1 GLU 150 HG3 -0.10 0.03 -0.02 -0.04 2.34 2.21 3a15B1 ASP 151 H -0.12 0.14 0.08 -0.55 8.40 7.96 3a15B1 ASP 151 HA -0.14 0.05 0.27 -0.75 4.63 4.07 3a15B1 ASP 151 HB2 -0.13 0.09 -0.24 -0.04 2.71 2.39 3a15B1 ASP 151 HB3 -0.12 0.01 0.02 -0.04 2.70 2.57 3a15B1 LEU 152 H -0.21 0.07 -0.16 -0.55 8.37 7.52 3a15B1 LEU 152 HA -0.14 0.11 0.12 -0.75 4.35 3.69 3a15B1 LEU 152 HB2 -0.36 0.01 -0.36 -0.04 1.64 0.89 3a15B1 LEU 152 HB3 -0.70 -0.01 -0.16 -0.04 1.64 0.73 3a15B1 LEU 152 HG -0.33 -0.03 -0.21 -0.04 1.64 1.04 3a15B1 LEU 152 HD13 -0.53 0.02 -0.16 -0.04 0.93 0.22 3a15B1 LEU 152 HD23 -0.72 0.03 -0.40 -0.04 0.89 -0.25 3a15B1 PRO 153 HA -0.21 0.19 0.62 -0.51 4.44 4.53 3a15B1 PRO 153 HB2 -0.18 -0.06 -0.03 -0.04 2.28 1.97 3a15B1 PRO 153 HB3 -0.13 0.08 0.01 -0.04 2.02 1.94 3a15B1 PRO 153 HG2 -1.25 -0.04 -0.17 -0.04 2.03 0.53 3a15B1 PRO 153 HG3 -0.50 0.04 -0.09 -0.04 2.03 1.44 3a15B1 PRO 153 HD2 -0.14 0.02 0.05 -0.04 3.68 3.56 3a15B1 PRO 153 HD3 0.05 0.31 0.09 -0.04 3.65 4.06 3a15B1 GLY 154 H -0.02 0.13 -0.01 -0.55 8.43 7.99 3a15B1 GLY 154 HA2 -0.21 0.07 0.18 -0.51 4.01 3.54 3a15B1 GLY 154 HA3 -0.13 0.02 0.25 -0.51 4.01 3.64 3a15B1 VAL 155 H -0.35 0.16 0.07 -0.55 8.24 7.57 3a15B1 VAL 155 HA -0.80 0.06 0.12 -0.75 4.13 2.76 3a15B1 VAL 155 HB -0.14 -0.01 0.02 -0.04 2.12 1.95 3a15B1 VAL 155 HG13 -0.06 0.01 -0.13 -0.04 0.97 0.75 3a15B1 VAL 155 HG23 -0.25 0.01 -0.09 -0.04 0.95 0.57 3a15B1 GLY 156 H -0.08 0.20 -0.38 -0.55 8.43 7.62 3a15B1 GLY 156 HA2 -0.02 -0.02 0.29 -0.51 4.01 3.75 3a15B1 GLY 156 HA3 -0.14 0.07 0.11 -0.51 4.01 3.53 3a15B1 ALA 157 H -0.37 0.43 -0.70 -0.55 8.40 7.22 3a15B1 ALA 157 HA -0.32 0.05 0.31 -0.75 4.34 3.62 3a15B1 ALA 157 HB3 -0.78 0.04 -0.06 -0.04 1.41 0.57 3a15B1 VAL 158 H -0.21 0.34 -0.44 -0.55 8.24 7.38 3a15B1 VAL 158 HA -0.10 0.23 0.79 -0.75 4.13 4.30 3a15B1 VAL 158 HB -0.03 -0.12 0.02 -0.04 2.12 1.95 3a15B1 VAL 158 HG13 -0.07 0.01 -0.25 -0.04 0.97 0.62 3a15B1 VAL 158 HG23 -0.03 0.02 -0.20 -0.04 0.95 0.69 3a15B1 MET 159 H -0.08 0.25 -0.27 -0.55 8.47 7.82 3a15B1 MET 159 HA 0.02 0.03 0.67 -0.75 4.52 4.49 3a15B1 MET 159 HB2 -0.01 0.12 0.10 -0.04 2.15 2.31 3a15B1 MET 159 HB3 0.04 0.06 0.02 -0.04 2.03 2.12 3a15B1 MET 159 HG2 0.15 -0.03 -0.14 -0.04 2.63 2.56 3a15B1 MET 159 HG3 0.04 0.18 -0.12 -0.04 2.56 2.63 3a15B1 MET 159 HE3 0.14 0.03 -0.31 -0.04 2.10 1.92 3a15B1 ASP 160 H 0.01 0.34 0.44 -0.55 8.40 8.64 3a15B1 ASP 160 HA -0.03 0.10 0.40 -0.75 4.63 4.34 3a15B1 ASP 160 HB2 -0.00 0.06 0.03 -0.04 2.71 2.76 3a15B1 ASP 160 HB3 -0.02 -0.01 0.03 -0.04 2.70 2.66 3a15B1 GLY 161 H -0.03 0.34 0.14 -0.55 8.43 8.33 3a15B1 GLY 161 HA2 -0.08 0.11 0.40 -0.51 4.01 3.93 3a15B1 GLY 161 HA3 -0.04 0.03 0.36 -0.51 4.01 3.85 3a15B1 ILE 162 H -0.05 0.23 0.20 -0.55 8.25 8.08 3a15B1 ILE 162 HA -0.03 0.15 0.87 -0.75 4.18 4.42 3a15B1 ILE 162 HB -0.17 -0.03 -0.05 -0.04 1.89 1.61 3a15B1 ILE 162 HG12 -0.30 -0.03 0.04 -0.04 1.49 1.15 3a15B1 ILE 162 HG13 0.04 0.16 0.05 -0.04 1.21 1.43 3a15B1 ILE 162 HG23 -0.13 0.01 0.02 -0.04 0.93 0.79 3a15B1 ILE 162 HD13 -0.10 -0.00 -0.18 -0.04 0.88 0.56 3a15B1 SER 163 H 0.11 0.54 0.30 -0.55 8.46 8.86 3a15B1 SER 163 HA 0.07 0.02 0.60 -0.75 4.49 4.43 3a15B1 SER 163 HB2 0.07 -0.02 0.09 -0.04 3.95 4.06 3a15B1 SER 163 HB3 0.07 0.03 0.05 -0.04 3.93 4.05 3a15B1 GLY 164 H 0.10 0.05 0.10 -0.55 8.43 8.13 3a15B1 GLY 164 HA2 0.29 0.14 0.72 -0.51 4.01 4.65 3a15B1 GLY 164 HA3 0.12 0.03 0.36 -0.51 4.01 4.00 3a15B1 GLU 165 H 0.06 0.09 0.10 -0.55 8.60 8.30 3a15B1 GLU 165 HA -0.69 0.20 0.46 -0.75 4.29 3.51 3a15B1 GLU 165 HB2 -0.12 -0.03 0.13 -0.04 2.09 2.04 3a15B1 GLU 165 HB3 -0.28 0.10 0.01 -0.04 1.99 1.78 3a15B1 GLU 165 HG2 -0.97 -0.02 -0.02 -0.04 2.34 1.29 3a15B1 GLU 165 HG3 -0.12 -0.07 -0.00 -0.04 2.34 2.10 3a15B1 ILE 166 H -0.27 0.43 0.28 -0.55 8.25 8.14 3a15B1 ILE 166 HA -0.03 0.29 0.62 -0.75 4.18 4.31 3a15B1 ILE 166 HB -0.00 -0.24 -0.13 -0.04 1.89 1.48 3a15B1 ILE 166 HG12 -0.12 -0.01 -0.25 -0.04 1.49 1.07 3a15B1 ILE 166 HG13 -0.06 0.03 -0.16 -0.04 1.21 0.98 3a15B1 ILE 166 HG23 -0.01 0.04 -0.33 -0.04 0.93 0.59 3a15B1 ILE 166 HD13 -0.02 -0.05 -0.31 -0.04 0.88 0.45 3a15B1 ASN 167 H 0.02 0.33 0.17 -0.55 8.53 8.52 3a15B1 ASN 167 HA 0.04 0.19 0.55 -0.75 4.76 4.78 3a15B1 ASN 167 HB2 0.03 0.14 -0.03 -0.04 2.88 2.98 3a15B1 ASN 167 HB3 0.06 -0.11 0.01 -0.04 2.79 2.71 3a15B1 ASN 167 HD21 0.02 0.49 0.07 -0.04 7.03 7.57 3a15B1 ASN 167 HD22 -0.02 -0.07 0.03 -0.04 7.74 7.63 3a15B1 GLU 168 H 0.06 -0.00 -0.06 -0.55 8.60 8.05 3a15B1 GLU 168 HA 0.15 0.14 0.35 -0.75 4.29 4.17 3a15B1 GLU 168 HB2 0.01 -0.04 0.14 -0.04 2.09 2.15 3a15B1 GLU 168 HB3 0.01 0.02 0.05 -0.04 1.99 2.04 3a15B1 GLU 168 HG2 0.03 0.09 -0.05 -0.04 2.34 2.37 3a15B1 GLU 168 HG3 0.07 0.06 -0.08 -0.04 2.34 2.35 3a15B1 HIS 169 H -0.00 0.76 -0.01 -0.55 8.41 8.61 3a15B1 HIS 169 HA -0.35 -0.04 0.31 -0.75 4.63 3.79 3a15B1 HIS 169 HB2 -0.16 -0.11 0.03 -0.04 3.26 2.99 3a15B1 HIS 169 HB3 -0.14 0.06 -0.34 -0.04 3.20 2.74 3a15B1 HIS 169 HD2 -0.15 0.15 -0.28 -0.04 6.97 6.65 3a15B1 HIS 169 HE1 -1.01 0.08 -0.17 -0.04 7.75 6.60 3a15B1 GLY 170 H -0.11 0.07 0.07 -0.55 8.43 7.91 3a15B1 GLY 170 HA2 -0.04 0.02 0.25 -0.51 4.01 3.73 3a15B1 GLY 170 HA3 -0.26 0.21 0.62 -0.51 4.01 4.08 3a15B1 TYR 171 H -0.46 0.10 -0.06 -0.55 8.29 7.32 3a15B1 TYR 171 HA -0.12 0.16 0.67 -0.75 4.56 4.52 3a15B1 TYR 171 HB2 -0.06 0.06 -0.04 -0.04 3.06 2.99 3a15B1 TYR 171 HB3 -0.11 0.14 -0.19 -0.04 2.98 2.78 3a15B1 TYR 171 HD2 -0.25 0.20 -0.43 -0.04 7.15 6.63 3a15B1 TYR 171 HE2 -0.31 0.11 -0.19 -0.04 6.85 6.41 3a15B1 TRP 172 H -0.03 0.21 0.09 -0.55 7.97 7.70 3a15B1 TRP 172 HA 0.04 -0.03 0.49 -0.75 4.62 4.37 3a15B1 TRP 172 HB2 0.03 0.05 0.09 -0.04 3.23 3.36 3a15B1 TRP 172 HB3 -0.01 0.02 0.02 -0.04 3.23 3.22 3a15B1 TRP 172 HD1 -0.01 0.02 0.06 -0.04 7.22 7.25 3a15B1 TRP 172 HE1 -0.23 0.04 -0.00 -0.04 10.20 9.97 3a15B1 TRP 172 HE3 -0.06 -0.09 -0.05 -0.04 7.59 7.36 3a15B1 TRP 172 HZ2 -1.39 0.02 -0.05 -0.04 7.44 5.98 3a15B1 TRP 172 HZ3 -0.04 -0.06 -0.23 -0.04 7.13 6.76 3a15B1 TRP 172 HH2 -0.47 0.06 -0.13 -0.04 7.19 6.62 3a15B1 GLY 173 H 0.23 0.08 0.15 -0.55 8.43 8.34 3a15B1 GLY 173 HA2 0.14 -0.00 0.34 -0.51 4.01 3.98 3a15B1 GLY 173 HA3 0.20 0.30 0.77 -0.51 4.01 4.77 3a15B1 SER 174 H -0.20 0.52 -0.22 -0.55 8.46 8.01 3a15B1 SER 174 HA -0.19 0.11 0.39 -0.75 4.49 4.04 3a15B1 SER 174 HB2 -0.51 0.24 -0.42 -0.04 3.95 3.22 3a15B1 SER 174 HB3 -1.84 0.03 -0.16 -0.04 3.93 1.92 3a15B1 MET 175 H 0.01 0.03 -0.12 -0.55 8.47 7.84 3a15B1 MET 175 HA 0.08 0.13 0.35 -0.75 4.52 4.33 3a15B1 MET 175 HB2 0.12 0.03 0.01 -0.04 2.15 2.27 3a15B1 MET 175 HB3 0.11 -0.10 0.02 -0.04 2.03 2.02 3a15B1 MET 175 HG2 0.32 0.05 -0.46 -0.04 2.63 2.49 3a15B1 MET 175 HG3 0.15 0.03 -0.14 -0.04 2.56 2.56 3a15B1 MET 175 HE3 0.01 -0.01 -0.11 -0.04 2.10 1.95 3a15B1 ARG 176 H 0.11 0.02 -0.32 -0.55 8.46 7.71 3a15B1 ARG 176 HA 0.18 0.02 0.26 -0.75 4.34 4.05 3a15B1 ARG 176 HB2 0.05 -0.10 0.02 -0.04 1.90 1.84 3a15B1 ARG 176 HB3 0.07 0.15 0.06 -0.04 1.80 2.04 3a15B1 ARG 176 HG2 -0.03 0.11 -0.26 -0.04 1.67 1.45 3a15B1 ARG 176 HG3 -0.07 -0.03 -0.04 -0.04 1.67 1.49 3a15B1 ARG 176 HD2 0.11 0.01 -0.05 -0.04 3.22 3.25 3a15B1 ARG 176 HD3 0.05 0.06 -0.07 -0.04 3.22 3.22 3a15B1 GLU 177 H 0.06 0.28 -0.30 -0.55 8.60 8.10 3a15B1 GLU 177 HA 0.02 0.07 0.24 -0.75 4.29 3.86 3a15B1 GLU 177 HB2 0.03 0.06 0.10 -0.04 2.09 2.24 3a15B1 GLU 177 HB3 0.04 -0.05 -0.02 -0.04 1.99 1.91 3a15B1 GLU 177 HG2 0.02 0.06 -0.06 -0.04 2.34 2.32 3a15B1 GLU 177 HG3 0.07 0.13 -0.00 -0.04 2.34 2.50 3a15B1 ARG 178 H 0.05 0.40 -0.35 -0.55 8.46 8.01 3a15B1 ARG 178 HA -0.02 -0.02 0.51 -0.75 4.34 4.06 3a15B1 ARG 178 HB2 -0.04 0.07 0.09 -0.04 1.90 1.97 3a15B1 ARG 178 HB3 -0.09 -0.09 0.09 -0.04 1.80 1.67 3a15B1 ARG 178 HG2 -0.03 -0.17 0.05 -0.04 1.67 1.48 3a15B1 ARG 178 HG3 -0.03 0.26 0.05 -0.04 1.67 1.91 3a15B1 ARG 178 HD2 -0.07 0.01 0.03 -0.04 3.22 3.15 3a15B1 ARG 178 HD3 -0.05 0.05 -0.04 -0.04 3.22 3.15 3a15B1 PHE 179 H 0.31 0.37 -0.27 -0.55 8.34 8.20 3a15B1 PHE 179 HA -0.07 0.15 0.44 -0.75 4.62 4.38 3a15B1 PHE 179 HB2 -0.05 0.18 0.15 -0.04 3.15 3.40 3a15B1 PHE 179 HB3 -0.05 -0.10 -0.00 -0.04 3.06 2.87 3a15B1 PHE 179 HD2 -0.02 0.09 -0.11 -0.04 7.28 7.20 3a15B1 PHE 179 HE2 -0.02 -0.04 -0.20 -0.04 7.38 7.07 3a15B1 PHE 179 HZ -0.03 -0.11 -0.40 -0.04 7.32 6.73 3a15B1 PRO 180 HA -0.04 0.10 0.45 -0.51 4.44 4.44 3a15B1 PRO 180 HB2 -0.06 -0.11 0.16 -0.04 2.28 2.23 3a15B1 PRO 180 HB3 -0.10 0.07 0.11 -0.04 2.02 2.06 3a15B1 PRO 180 HG2 -0.18 0.05 0.14 -0.04 2.03 2.00 3a15B1 PRO 180 HG3 -0.14 -0.01 0.15 -0.04 2.03 1.99 3a15B1 PRO 180 HD2 -0.11 0.05 0.23 -0.04 3.68 3.81 3a15B1 PRO 180 HD3 -0.19 0.35 0.40 -0.04 3.65 4.17 3a15B1 ILE 181 H 0.07 0.61 -0.03 -0.55 8.25 8.35 3a15B1 ILE 181 HA -0.01 0.05 0.37 -0.75 4.18 3.84 3a15B1 ILE 181 HB 0.04 0.02 0.01 -0.04 1.89 1.92 3a15B1 ILE 181 HG12 -0.01 -0.07 0.05 -0.04 1.49 1.42 3a15B1 ILE 181 HG13 0.00 0.03 0.06 -0.04 1.21 1.26 3a15B1 ILE 181 HG23 0.02 0.01 -0.14 -0.04 0.93 0.77 3a15B1 ILE 181 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.80 3a15B1 SER 182 H 0.03 0.44 -0.49 -0.55 8.46 7.90 3a15B1 SER 182 HA -0.15 0.16 0.43 -0.75 4.49 4.17 3a15B1 SER 182 HB2 -0.11 -0.15 -0.04 -0.04 3.95 3.61 3a15B1 SER 182 HB3 0.01 0.01 0.11 -0.04 3.93 4.03 3a15B1 GLN 183 H -0.06 0.48 -0.31 -0.55 8.47 8.03 3a15B1 GLN 183 HA -0.10 0.11 0.53 -0.75 4.36 4.14 3a15B1 GLN 183 HB2 -0.06 0.05 0.06 -0.04 2.15 2.16 3a15B1 GLN 183 HB3 -0.06 -0.05 -0.02 -0.04 2.02 1.85 3a15B1 GLN 183 HG2 -0.05 -0.06 0.08 -0.04 2.40 2.33 3a15B1 GLN 183 HG3 -0.05 0.11 0.13 -0.04 2.39 2.54 3a15B1 GLN 183 HE21 -0.06 0.41 0.20 -0.04 6.97 7.49 3a15B1 GLN 183 HE22 -0.05 0.41 0.20 -0.04 7.69 8.20 3a15B1 THR 184 H -0.11 0.33 -0.25 -0.55 8.28 7.70 3a15B1 THR 184 HA -0.13 0.07 0.91 -0.75 4.39 4.48 3a15B1 THR 184 HB -0.05 -0.05 0.09 -0.04 4.32 4.27 3a15B1 THR 184 HG23 -0.05 -0.01 -0.18 -0.04 1.22 0.94 3a15B1 ASP 185 H -0.17 0.40 0.18 -0.55 8.40 8.27 3a15B1 ASP 185 HA -0.06 0.13 0.91 -0.75 4.63 4.86 3a15B1 ASP 185 HB2 -0.03 0.03 -0.08 -0.04 2.71 2.59 3a15B1 ASP 185 HB3 -0.04 0.06 -0.00 -0.04 2.70 2.67 3a15B1 TRP 186 H 0.16 0.14 0.14 -0.55 7.97 7.86 3a15B1 TRP 186 HA -0.04 0.22 0.47 -0.75 4.62 4.52 3a15B1 TRP 186 HB2 -0.01 -0.03 0.10 -0.04 3.23 3.24 3a15B1 TRP 186 HB3 -0.02 -0.01 0.04 -0.04 3.23 3.19 3a15B1 TRP 186 HD1 -0.01 -0.01 -0.00 -0.04 7.22 7.17 3a15B1 TRP 186 HE1 -0.01 0.03 -0.04 -0.04 10.20 10.14 3a15B1 TRP 186 HE3 -0.03 -0.04 0.03 -0.04 7.59 7.51 3a15B1 TRP 186 HZ2 -0.01 0.01 -0.03 -0.04 7.44 7.37 3a15B1 TRP 186 HZ3 -0.01 -0.03 -0.04 -0.04 7.13 7.00 3a15B1 TRP 186 HH2 -0.00 0.01 -0.05 -0.04 7.19 7.11 3a15B1 MET 187 H 0.07 0.03 -0.35 -0.55 8.47 7.67 3a15B1 MET 187 HA 0.02 -0.01 0.20 -0.75 4.52 3.98 3a15B1 MET 187 HB2 -0.09 0.14 -0.14 -0.04 2.15 2.01 3a15B1 MET 187 HB3 -0.12 -0.06 0.14 -0.04 2.03 1.95 3a15B1 MET 187 HG2 -0.09 -0.05 -0.08 -0.04 2.63 2.37 3a15B1 MET 187 HG3 -0.10 0.10 -0.27 -0.04 2.56 2.25 3a15B1 MET 187 HE3 -0.37 0.04 -0.09 -0.04 2.10 1.64 3a15B1 GLN 188 H 0.11 -0.02 -0.19 -0.55 8.47 7.82 3a15B1 GLN 188 HA 0.06 0.05 0.51 -0.75 4.36 4.22 3a15B1 GLN 188 HB2 0.07 -0.06 0.03 -0.04 2.15 2.15 3a15B1 GLN 188 HB3 0.03 0.12 0.02 -0.04 2.02 2.15 3a15B1 GLN 188 HG2 0.17 -0.10 -0.16 -0.04 2.40 2.26 3a15B1 GLN 188 HG3 -0.02 0.01 -0.02 -0.04 2.39 2.32 3a15B1 GLN 188 HE21 0.03 -0.10 -0.02 -0.04 6.97 6.84 3a15B1 GLN 188 HE22 0.19 0.37 -0.13 -0.04 7.69 8.08 3a15B1 ALA 189 H 0.06 0.01 0.23 -0.55 8.40 8.16 3a15B1 ALA 189 HA 0.17 0.27 0.57 -0.75 4.34 4.60 3a15B1 ALA 189 HB3 0.15 -0.01 0.17 -0.04 1.41 1.67 3a15B1 SER 190 H 0.15 0.44 0.26 -0.55 8.46 8.76 3a15B1 SER 190 HA -0.02 0.12 0.38 -0.75 4.49 4.21 3a15B1 SER 190 HB2 0.02 -0.05 0.11 -0.04 3.95 3.99 3a15B1 SER 190 HB3 0.03 0.11 0.01 -0.04 3.93 4.04 3a15B1 GLY 191 H -0.04 0.12 0.13 -0.55 8.43 8.09 3a15B1 GLY 191 HA2 -0.01 0.03 0.36 -0.51 4.01 3.88 3a15B1 GLY 191 HA3 0.04 0.07 0.70 -0.51 4.01 4.30 3a15B1 GLU 192 H 0.06 0.27 0.18 -0.55 8.60 8.57 3a15B1 GLU 192 HA -0.03 0.16 0.86 -0.75 4.29 4.52 3a15B1 GLU 192 HB2 0.02 -0.03 -0.04 -0.04 2.09 1.99 3a15B1 GLU 192 HB3 0.02 0.13 -0.01 -0.04 1.99 2.09 3a15B1 GLU 192 HG2 -0.00 0.04 -0.06 -0.04 2.34 2.27 3a15B1 GLU 192 HG3 -0.04 0.17 -0.24 -0.04 2.34 2.19 3a15B1 LEU 193 H 0.13 0.14 0.10 -0.55 8.37 8.20 3a15B1 LEU 193 HA 0.05 0.23 0.63 -0.75 4.35 4.50 3a15B1 LEU 193 HB2 -0.23 -0.03 0.10 -0.04 1.64 1.45 3a15B1 LEU 193 HB3 -0.17 0.01 0.03 -0.04 1.64 1.47 3a15B1 LEU 193 HG -0.25 0.04 -0.12 -0.04 1.64 1.27 3a15B1 LEU 193 HD13 -0.28 0.02 -0.08 -0.04 0.93 0.55 3a15B1 LEU 193 HD23 -1.00 -0.02 -0.17 -0.04 0.89 -0.33 3a15B1 ARG 194 H 0.04 0.51 0.30 -0.55 8.46 8.76 3a15B1 ARG 194 HA 0.00 0.21 1.09 -0.75 4.34 4.89 3a15B1 ARG 194 HB2 0.03 -0.01 -0.20 -0.04 1.90 1.68 3a15B1 ARG 194 HB3 0.04 -0.07 0.06 -0.04 1.80 1.79 3a15B1 ARG 194 HG2 0.02 0.04 -0.35 -0.04 1.67 1.34 3a15B1 ARG 194 HG3 0.01 0.18 -0.01 -0.04 1.67 1.81 3a15B1 ARG 194 HD2 0.03 -0.08 -0.04 -0.04 3.22 3.08 3a15B1 ARG 194 HD3 0.02 0.04 -0.04 -0.04 3.22 3.20 3a15B1 VAL 195 H -0.00 0.71 0.14 -0.55 8.24 8.53 3a15B1 VAL 195 HA 0.03 0.06 0.77 -0.75 4.13 4.23 3a15B1 VAL 195 HB 0.00 -0.09 0.11 -0.04 2.12 2.10 3a15B1 VAL 195 HG13 0.02 -0.00 -0.18 -0.04 0.97 0.76 3a15B1 VAL 195 HG23 -0.02 0.00 -0.16 -0.04 0.95 0.73 3a15B1 ILE 196 H 0.05 0.60 0.44 -0.55 8.25 8.79 3a15B1 ILE 196 HA 0.03 0.24 1.00 -0.75 4.18 4.69 3a15B1 ILE 196 HB 0.03 -0.02 0.13 -0.04 1.89 1.98 3a15B1 ILE 196 HG12 0.06 -0.05 -0.14 -0.04 1.49 1.31 3a15B1 ILE 196 HG13 0.05 0.02 -0.14 -0.04 1.21 1.10 3a15B1 ILE 196 HG23 0.04 0.03 -0.12 -0.04 0.93 0.84 3a15B1 ILE 196 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.80 3a15B1 ALA 197 H 0.04 0.32 0.27 -0.55 8.40 8.49 3a15B1 ALA 197 HA 0.02 0.10 0.51 -0.75 4.34 4.23 3a15B1 ALA 197 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 3a15B1 GLY 198 H 0.01 0.09 0.14 -0.55 8.43 8.13 3a15B1 GLY 198 HA2 0.00 0.01 0.37 -0.51 4.01 3.89 3a15B1 GLY 198 HA3 0.02 0.34 0.54 -0.51 4.01 4.40 3a15B1 ASP 199 H 0.00 0.34 0.04 -0.55 8.40 8.24 3a15B1 ASP 199 HA -0.01 0.15 0.81 -0.75 4.63 4.83 3a15B1 ASP 199 HB2 -0.01 0.06 -0.23 -0.04 2.71 2.49 3a15B1 ASP 199 HB3 -0.01 0.02 0.07 -0.04 2.70 2.74 3a15B1 PRO 200 HA -0.07 0.06 0.31 -0.51 4.44 4.23 3a15B1 PRO 200 HB2 -0.07 0.06 -0.00 -0.04 2.28 2.22 3a15B1 PRO 200 HB3 -0.13 0.09 0.06 -0.04 2.02 1.99 3a15B1 PRO 200 HG2 -0.07 0.15 0.02 -0.04 2.03 2.09 3a15B1 PRO 200 HG3 -0.07 -0.00 0.00 -0.04 2.03 1.92 3a15B1 PRO 200 HD2 -0.03 0.07 0.19 -0.04 3.68 3.87 3a15B1 PRO 200 HD3 -0.02 0.17 0.07 -0.04 3.65 3.83 3a15B1 ALA 201 H -0.03 0.04 -0.42 -0.55 8.40 7.44 3a15B1 ALA 201 HA -0.03 0.10 0.33 -0.75 4.34 3.98 3a15B1 ALA 201 HB3 -0.02 0.00 0.03 -0.04 1.41 1.38 3a15B1 VAL 202 H -0.02 0.46 -0.27 -0.55 8.24 7.86 3a15B1 VAL 202 HA -0.00 0.21 0.88 -0.75 4.13 4.46 3a15B1 VAL 202 HB -0.00 -0.03 0.11 -0.04 2.12 2.15 3a15B1 VAL 202 HG13 -0.01 -0.03 -0.16 -0.04 0.97 0.73 3a15B1 VAL 202 HG23 -0.01 0.03 -0.07 -0.04 0.95 0.86 3a15B1 GLY 203 H -0.01 0.22 -0.15 -0.55 8.43 7.94 3a15B1 GLY 203 HA2 0.00 0.08 0.28 -0.51 4.01 3.87 3a15B1 GLY 203 HA3 0.01 0.02 0.51 -0.51 4.01 4.04 3a15B1 GLY 204 H 0.01 0.08 0.21 -0.55 8.43 8.19 3a15B1 GLY 204 HA2 -0.02 0.04 0.37 -0.51 4.01 3.89 3a15B1 GLY 204 HA3 -0.01 0.11 0.55 -0.51 4.01 4.15 3a15B1 ARG 205 H -0.03 0.11 0.18 -0.55 8.46 8.17 3a15B1 ARG 205 HA 0.00 0.36 0.86 -0.75 4.34 4.81 3a15B1 ARG 205 HB2 -0.05 -0.06 0.14 -0.04 1.90 1.89 3a15B1 ARG 205 HB3 -0.04 0.02 -0.02 -0.04 1.80 1.71 3a15B1 ARG 205 HG2 -0.20 0.08 0.00 -0.04 1.67 1.52 3a15B1 ARG 205 HG3 -0.13 -0.09 -0.01 -0.04 1.67 1.39 3a15B1 ARG 205 HD2 -0.13 -0.04 -0.02 -0.04 3.22 2.98 3a15B1 ARG 205 HD3 -0.32 0.07 -0.04 -0.04 3.22 2.89 3a15B1 VAL 206 H 0.12 0.64 0.36 -0.55 8.24 8.80 3a15B1 VAL 206 HA 0.06 0.27 0.84 -0.75 4.13 4.56 3a15B1 VAL 206 HB 0.17 -0.08 -0.02 -0.04 2.12 2.14 3a15B1 VAL 206 HG13 0.04 0.00 -0.20 -0.04 0.97 0.78 3a15B1 VAL 206 HG23 0.03 -0.02 -0.48 -0.04 0.95 0.43 3a15B1 VAL 207 H 0.08 0.53 0.27 -0.55 8.24 8.58 3a15B1 VAL 207 HA 0.17 0.27 1.03 -0.75 4.13 4.85 3a15B1 VAL 207 HB 0.07 -0.09 0.08 -0.04 2.12 2.14 3a15B1 VAL 207 HG13 0.08 0.00 -0.12 -0.04 0.97 0.89 3a15B1 VAL 207 HG23 0.09 0.01 -0.17 -0.04 0.95 0.84 3a15B1 VAL 208 H 0.22 0.77 0.32 -0.55 8.24 8.99 3a15B1 VAL 208 HA 0.09 0.19 0.93 -0.75 4.13 4.58 3a15B1 VAL 208 HB 0.25 -0.05 0.02 -0.04 2.12 2.30 3a15B1 VAL 208 HG13 0.01 0.01 -0.31 -0.04 0.97 0.65 3a15B1 VAL 208 HG23 0.04 0.01 -0.31 -0.04 0.95 0.65 3a15B1 ARG 209 H 0.08 0.73 0.33 -0.55 8.46 9.05 3a15B1 ARG 209 HA 0.08 0.00 0.79 -0.75 4.34 4.45 3a15B1 ARG 209 HB2 0.06 0.00 0.12 -0.04 1.90 2.04 3a15B1 ARG 209 HB3 0.07 0.01 0.24 -0.04 1.80 2.07 3a15B1 ARG 209 HG2 0.08 0.31 -0.03 -0.04 1.67 1.99 3a15B1 ARG 209 HG3 0.05 0.00 0.08 -0.04 1.67 1.75 3a15B1 ARG 209 HD2 0.05 -0.08 0.00 -0.04 3.22 3.15 3a15B1 ARG 209 HD3 0.04 -0.02 0.02 -0.04 3.22 3.22 3a15B1 GLY 210 H 0.10 0.26 0.12 -0.55 8.43 8.36 3a15B1 GLY 210 HA2 0.16 0.06 0.50 -0.51 4.01 4.22 3a15B1 GLY 210 HA3 0.24 0.04 0.28 -0.51 4.01 4.05 3a15B1 HIS 211 H -0.17 0.15 0.07 -0.55 8.41 7.92 3a15B1 HIS 211 HA 0.11 0.14 0.83 -0.75 4.63 4.95 3a15B1 HIS 211 HB2 0.10 0.23 0.19 -0.04 3.26 3.74 3a15B1 HIS 211 HB3 0.09 0.06 -0.33 -0.04 3.20 2.98 3a15B1 HIS 211 HD2 0.11 -0.15 -0.31 -0.04 6.97 6.57 3a15B1 HIS 211 HE1 0.18 0.31 -0.04 -0.04 7.75 8.15 3a15B1 ASP 212 H 0.23 0.17 0.21 -0.55 8.40 8.46 3a15B1 ASP 212 HA 0.16 -0.06 0.58 -0.75 4.63 4.56 3a15B1 ASP 212 HB2 0.15 0.06 0.22 -0.04 2.71 3.11 3a15B1 ASP 212 HB3 0.12 0.10 0.02 -0.04 2.70 2.90 3a15B1 ASN 213 H 0.14 0.53 0.31 -0.55 8.53 8.97 3a15B1 ASN 213 HA 0.04 -0.05 0.35 -0.75 4.76 4.34 3a15B1 ASN 213 HB2 0.11 0.15 -0.56 -0.04 2.88 2.54 3a15B1 ASN 213 HB3 0.04 0.04 -0.05 -0.04 2.79 2.78 3a15B1 ASN 213 HD21 0.06 -0.09 -0.14 -0.04 7.03 6.81 3a15B1 ASN 213 HD22 0.07 0.56 -0.40 -0.04 7.74 7.94 3a15B1 ILE 214 H 0.08 0.30 -0.24 -0.55 8.25 7.84 3a15B1 ILE 214 HA 0.16 0.22 0.61 -0.75 4.18 4.42 3a15B1 ILE 214 HB 0.29 -0.04 0.04 -0.04 1.89 2.14 3a15B1 ILE 214 HG12 -0.17 0.10 0.01 -0.04 1.49 1.39 3a15B1 ILE 214 HG13 -0.74 0.13 -0.02 -0.04 1.21 0.54 3a15B1 ILE 214 HG23 0.41 0.00 -0.18 -0.04 0.93 1.12 3a15B1 ILE 214 HD13 -0.05 -0.02 -0.03 -0.04 0.88 0.74 3a15B1 ALA 215 H 0.20 0.47 0.19 -0.55 8.40 8.72 3a15B1 ALA 215 HA -0.07 0.39 1.03 -0.75 4.34 4.94 3a15B1 ALA 215 HB3 0.04 -0.03 -0.09 -0.04 1.41 1.28 3a15B1 LEU 216 H 0.05 0.61 0.32 -0.55 8.37 8.81 3a15B1 LEU 216 HA 0.08 0.35 1.08 -0.75 4.35 5.10 3a15B1 LEU 216 HB2 0.25 -0.01 -0.14 -0.04 1.64 1.71 3a15B1 LEU 216 HB3 0.46 -0.02 0.04 -0.04 1.64 2.08 3a15B1 LEU 216 HG 0.13 -0.03 -0.39 -0.04 1.64 1.30 3a15B1 LEU 216 HD13 -0.63 0.04 -0.18 -0.04 0.93 0.12 3a15B1 LEU 216 HD23 0.26 -0.01 -0.15 -0.04 0.89 0.95 3a15B1 ILE 217 H 0.14 0.64 0.32 -0.55 8.25 8.80 3a15B1 ILE 217 HA 0.06 0.31 1.20 -0.75 4.18 4.99 3a15B1 ILE 217 HB -0.04 -0.02 0.02 -0.04 1.89 1.80 3a15B1 ILE 217 HG12 0.05 -0.09 -0.30 -0.04 1.49 1.10 3a15B1 ILE 217 HG13 -0.07 0.16 -0.05 -0.04 1.21 1.20 3a15B1 ILE 217 HG23 0.18 0.00 0.05 -0.04 0.93 1.12 3a15B1 ILE 217 HD13 -0.13 -0.01 -0.09 -0.04 0.88 0.60 3a15B1 ARG 218 H 0.12 0.72 0.33 -0.55 8.46 9.07 3a15B1 ARG 218 HA 0.22 0.48 0.85 -0.75 4.34 5.14 3a15B1 ARG 218 HB2 0.29 -0.00 0.07 -0.04 1.90 2.22 3a15B1 ARG 218 HB3 0.21 -0.06 0.19 -0.04 1.80 2.10 3a15B1 ARG 218 HG2 0.08 -0.05 -0.34 -0.04 1.67 1.33 3a15B1 ARG 218 HG3 0.02 0.11 -0.08 -0.04 1.67 1.69 3a15B1 ARG 218 HD2 0.03 0.02 -0.10 -0.04 3.22 3.14 3a15B1 ARG 218 HD3 0.17 -0.09 -0.07 -0.04 3.22 3.18 3a15B1 SER 219 H 0.18 0.36 0.19 -0.55 8.46 8.64 3a15B1 SER 219 HA -0.08 0.23 1.18 -0.75 4.49 5.08 3a15B1 SER 219 HB2 0.09 -0.02 -0.04 -0.04 3.95 3.93 3a15B1 SER 219 HB3 0.14 -0.08 0.14 -0.04 3.93 4.09 3a15B1 GLY 220 H -0.73 0.70 0.40 -0.55 8.43 8.26 3a15B1 GLY 220 HA2 0.21 0.16 0.94 -0.51 4.01 4.81 3a15B1 GLY 220 HA3 -0.22 -0.00 0.27 -0.51 4.01 3.55 3a15B1 GLN 221 H 0.34 0.67 0.41 -0.55 8.47 9.34 3a15B1 GLN 221 HA 0.18 0.27 0.98 -0.75 4.36 5.03 3a15B1 GLN 221 HB2 0.28 -0.07 0.05 -0.04 2.15 2.37 3a15B1 GLN 221 HB3 -0.29 -0.01 -0.01 -0.04 2.02 1.67 3a15B1 GLN 221 HG2 0.39 -0.01 -0.13 -0.04 2.40 2.60 3a15B1 GLN 221 HG3 0.20 0.11 -0.26 -0.04 2.39 2.40 3a15B1 GLN 221 HE21 0.30 0.17 -0.11 -0.04 6.97 7.30 3a15B1 GLN 221 HE22 0.21 0.04 -0.32 -0.04 7.69 7.58 3a15B1 ASP 222 H 0.17 0.58 0.31 -0.55 8.40 8.91 3a15B1 ASP 222 HA -0.02 0.16 1.08 -0.75 4.63 5.09 3a15B1 ASP 222 HB2 0.07 0.03 -0.02 -0.04 2.71 2.75 3a15B1 ASP 222 HB3 0.01 0.06 0.17 -0.04 2.70 2.89 3a15B1 TRP 223 H -0.38 0.58 0.28 -0.55 7.97 7.91 3a15B1 TRP 223 HA -0.05 0.15 0.92 -0.75 4.62 4.89 3a15B1 TRP 223 HB2 0.03 -0.03 0.15 -0.04 3.23 3.34 3a15B1 TRP 223 HB3 -0.14 -0.01 -0.04 -0.04 3.23 3.00 3a15B1 TRP 223 HD1 0.09 -0.01 -0.00 -0.04 7.22 7.25 3a15B1 TRP 223 HE1 0.10 0.02 -0.04 -0.04 10.20 10.24 3a15B1 TRP 223 HE3 -0.34 -0.16 -0.31 -0.04 7.59 6.74 3a15B1 TRP 223 HZ2 0.08 0.04 -0.06 -0.04 7.44 7.46 3a15B1 TRP 223 HZ3 -0.01 0.01 -0.21 -0.04 7.13 6.87 3a15B1 TRP 223 HH2 0.06 0.07 -0.20 -0.04 7.19 7.09 3a15B1 ALA 224 H -0.28 0.16 0.05 -0.55 8.40 7.78 3a15B1 ALA 224 HA -0.35 0.05 0.29 -0.75 4.34 3.58 3a15B1 ALA 224 HB3 -0.24 0.01 0.10 -0.04 1.41 1.24 3a15B1 ASP 225 H -0.07 0.08 -0.17 -0.55 8.40 7.69 3a15B1 ASP 225 HA -0.03 0.23 0.72 -0.75 4.63 4.80 3a15B1 ASP 225 HB2 -0.06 0.03 0.02 -0.04 2.71 2.65 3a15B1 ASP 225 HB3 -0.04 0.01 0.12 -0.04 2.70 2.75 3a15B1 ALA 226 H 0.05 0.26 -0.45 -0.55 8.40 7.71 3a15B1 ALA 226 HA 0.04 0.01 0.37 -0.75 4.34 4.00 3a15B1 ALA 226 HB3 0.13 0.00 -0.05 -0.04 1.41 1.45 3a15B1 GLU 227 H 0.04 0.03 0.18 -0.55 8.60 8.30 3a15B1 GLU 227 HA 0.04 0.23 0.62 -0.75 4.29 4.43 3a15B1 GLU 227 HB2 0.03 -0.09 0.14 -0.04 2.09 2.13 3a15B1 GLU 227 HB3 0.03 -0.07 0.16 -0.04 1.99 2.07 3a15B1 GLU 227 HG2 0.02 0.03 0.10 -0.04 2.34 2.46 3a15B1 GLU 227 HG3 0.02 0.05 0.08 -0.04 2.34 2.45 3a15B1 ALA 228 H 0.04 0.21 0.17 -0.55 8.40 8.27 3a15B1 ALA 228 HA 0.07 0.13 0.27 -0.75 4.34 4.06 3a15B1 ALA 228 HB3 0.04 0.03 0.11 -0.04 1.41 1.56 3a15B1 ASP 229 H 0.04 0.09 -0.14 -0.55 8.40 7.84 3a15B1 ASP 229 HA 0.03 0.11 0.43 -0.75 4.63 4.45 3a15B1 ASP 229 HB2 0.02 0.08 0.05 -0.04 2.71 2.82 3a15B1 ASP 229 HB3 0.02 0.03 0.09 -0.04 2.70 2.81 3a15B1 GLU 230 H 0.05 0.10 -0.16 -0.55 8.60 8.05 3a15B1 GLU 230 HA 0.06 0.12 0.72 -0.75 4.29 4.44 3a15B1 GLU 230 HB2 0.07 -0.00 0.15 -0.04 2.09 2.26 3a15B1 GLU 230 HB3 0.09 -0.00 0.07 -0.04 1.99 2.10 3a15B1 GLU 230 HG2 0.04 0.11 0.08 -0.04 2.34 2.53 3a15B1 GLU 230 HG3 0.04 0.02 0.06 -0.04 2.34 2.41 3a15B1 ARG 231 H 0.11 0.58 -0.18 -0.55 8.46 8.41 3a15B1 ARG 231 HA 0.20 0.02 0.57 -0.75 4.34 4.37 3a15B1 ARG 231 HB2 0.13 0.09 0.08 -0.04 1.90 2.16 3a15B1 ARG 231 HB3 0.22 -0.04 0.02 -0.04 1.80 1.96 3a15B1 ARG 231 HG2 0.40 0.05 0.03 -0.04 1.67 2.11 3a15B1 ARG 231 HG3 0.18 0.01 -0.21 -0.04 1.67 1.60 3a15B1 ARG 231 HD2 0.15 0.20 -0.06 -0.04 3.22 3.47 3a15B1 ARG 231 HD3 0.12 -0.12 -0.21 -0.04 3.22 2.98 3a15B1 SER 232 H 0.06 0.49 -0.17 -0.55 8.46 8.29 3a15B1 SER 232 HA 0.00 0.02 0.47 -0.75 4.49 4.23 3a15B1 SER 232 HB2 0.03 0.10 0.17 -0.04 3.95 4.21 3a15B1 SER 232 HB3 0.01 -0.02 -0.01 -0.04 3.93 3.87 3a15B1 LEU 233 H 0.04 0.47 -0.10 -0.55 8.37 8.24 3a15B1 LEU 233 HA 0.01 0.04 0.44 -0.75 4.35 4.08 3a15B1 LEU 233 HB2 0.03 0.04 0.14 -0.04 1.64 1.81 3a15B1 LEU 233 HB3 0.06 0.06 0.23 -0.04 1.64 1.95 3a15B1 LEU 233 HG 0.08 -0.02 -0.25 -0.04 1.64 1.41 3a15B1 LEU 233 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 3a15B1 LEU 233 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.86 3a15B1 TYR 234 H 0.12 0.50 -0.25 -0.55 8.29 8.11 3a15B1 TYR 234 HA -0.05 0.04 0.45 -0.75 4.56 4.24 3a15B1 TYR 234 HB2 -0.02 0.01 0.07 -0.04 3.06 3.08 3a15B1 TYR 234 HB3 -0.23 0.09 0.18 -0.04 2.98 2.98 3a15B1 TYR 234 HD2 -0.71 0.03 -0.06 -0.04 7.15 6.37 3a15B1 TYR 234 HE2 -0.79 0.02 -0.12 -0.04 6.85 5.92 3a15B1 LEU 235 H -0.13 0.77 0.09 -0.55 8.37 8.56 3a15B1 LEU 235 HA -0.57 -0.02 0.30 -0.75 4.35 3.30 3a15B1 LEU 235 HB2 -0.10 0.06 0.11 -0.04 1.64 1.67 3a15B1 LEU 235 HB3 -0.13 -0.02 0.02 -0.04 1.64 1.47 3a15B1 LEU 235 HG -0.34 0.01 0.10 -0.04 1.64 1.37 3a15B1 LEU 235 HD13 0.09 -0.01 -0.04 -0.04 0.93 0.93 3a15B1 LEU 235 HD23 -0.34 -0.02 -0.02 -0.04 0.89 0.47 3a15B1 ASP 236 H -0.11 0.56 -0.16 -0.55 8.40 8.14 3a15B1 ASP 236 HA -0.08 0.16 0.85 -0.75 4.63 4.80 3a15B1 ASP 236 HB2 -0.03 0.15 0.07 -0.04 2.71 2.85 3a15B1 ASP 236 HB3 -0.03 -0.03 0.02 -0.04 2.70 2.61 3a15B1 GLU 237 H -0.08 0.33 0.00 -0.55 8.60 8.30 3a15B1 GLU 237 HA -0.03 0.16 0.84 -0.75 4.29 4.50 3a15B1 GLU 237 HB2 -0.01 0.22 0.22 -0.04 2.09 2.49 3a15B1 GLU 237 HB3 -0.00 -0.04 0.05 -0.04 1.99 1.95 3a15B1 GLU 237 HG2 -0.01 0.01 -0.04 -0.04 2.34 2.26 3a15B1 GLU 237 HG3 -0.01 -0.03 -0.07 -0.04 2.34 2.18 3a15B1 ILE 238 H -0.15 0.33 0.13 -0.55 8.25 8.00 3a15B1 ILE 238 HA -0.01 0.17 0.94 -0.75 4.18 4.53 3a15B1 ILE 238 HB -0.07 0.06 0.22 -0.04 1.89 2.06 3a15B1 ILE 238 HG12 0.09 -0.00 -0.05 -0.04 1.49 1.48 3a15B1 ILE 238 HG13 0.04 0.06 -0.17 -0.04 1.21 1.10 3a15B1 ILE 238 HG23 0.14 -0.03 -0.15 -0.04 0.93 0.85 3a15B1 ILE 238 HD13 0.21 -0.02 -0.14 -0.04 0.88 0.89 3a15B1 LEU 239 H -0.48 0.72 0.15 -0.55 8.37 8.21 3a15B1 LEU 239 HA -0.19 -0.06 0.23 -0.75 4.35 3.57 3a15B1 LEU 239 HB2 -1.06 -0.05 0.01 -0.04 1.64 0.50 3a15B1 LEU 239 HB3 -0.45 0.27 0.14 -0.04 1.64 1.56 3a15B1 LEU 239 HG -0.07 0.00 -0.25 -0.04 1.64 1.28 3a15B1 LEU 239 HD13 0.19 -0.04 -0.04 -0.04 0.93 1.00 3a15B1 LEU 239 HD23 -0.21 0.01 -0.03 -0.04 0.89 0.63 3a15B1 PRO 240 HA -0.01 0.04 0.43 -0.51 4.44 4.39 3a15B1 PRO 240 HB2 -0.02 0.05 -0.05 -0.04 2.28 2.21 3a15B1 PRO 240 HB3 -0.01 0.00 0.05 -0.04 2.02 2.02 3a15B1 PRO 240 HG2 -0.05 0.22 0.04 -0.04 2.03 2.20 3a15B1 PRO 240 HG3 -0.06 0.03 0.06 -0.04 2.03 2.02 3a15B1 PRO 240 HD2 -0.10 0.08 -0.60 -0.04 3.68 3.02 3a15B1 PRO 240 HD3 -0.18 0.28 -0.12 -0.04 3.65 3.59 3a15B1 THR 241 H -0.02 0.30 -0.37 -0.55 8.28 7.64 3a15B1 THR 241 HA 0.03 0.04 0.54 -0.75 4.39 4.25 3a15B1 THR 241 HB 0.02 0.15 0.10 -0.04 4.32 4.55 3a15B1 THR 241 HG23 0.04 -0.03 -0.01 -0.04 1.22 1.19 3a15B1 LEU 242 H 0.00 0.65 0.00 -0.55 8.37 8.48 3a15B1 LEU 242 HA 0.06 -0.02 0.41 -0.75 4.35 4.04 3a15B1 LEU 242 HB2 0.06 0.02 -0.01 -0.04 1.64 1.68 3a15B1 LEU 242 HB3 -0.01 0.06 0.05 -0.04 1.64 1.71 3a15B1 LEU 242 HG -0.50 -0.01 -0.29 -0.04 1.64 0.81 3a15B1 LEU 242 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 3a15B1 LEU 242 HD23 0.28 -0.00 -0.13 -0.04 0.89 1.01 3a15B1 GLN 243 H -0.01 0.87 -0.16 -0.55 8.47 8.62 3a15B1 GLN 243 HA -0.09 -0.03 0.37 -0.75 4.36 3.86 3a15B1 GLN 243 HB2 0.10 0.05 0.06 -0.04 2.15 2.32 3a15B1 GLN 243 HB3 0.04 0.15 0.11 -0.04 2.02 2.29 3a15B1 GLN 243 HG2 0.09 0.01 -0.04 -0.04 2.40 2.42 3a15B1 GLN 243 HG3 0.09 -0.03 -0.20 -0.04 2.39 2.21 3a15B1 GLN 243 HE21 0.36 0.00 -0.02 -0.04 6.97 7.27 3a15B1 GLN 243 HE22 0.23 0.03 -0.03 -0.04 7.69 7.87 3a15B1 SER 244 H 0.04 0.49 -0.19 -0.55 8.46 8.25 3a15B1 SER 244 HA 0.09 0.02 0.47 -0.75 4.49 4.31 3a15B1 SER 244 HB2 0.06 0.10 0.17 -0.04 3.95 4.24 3a15B1 SER 244 HB3 0.09 0.12 0.18 -0.04 3.93 4.28 3a15B1 GLY 245 H 0.12 0.56 -0.17 -0.55 8.43 8.40 3a15B1 GLY 245 HA2 0.28 -0.02 0.43 -0.51 4.01 4.20 3a15B1 GLY 245 HA3 0.32 0.02 0.26 -0.51 4.01 4.10 3a15B1 MET 246 H -0.03 0.65 -0.10 -0.55 8.47 8.44 3a15B1 MET 246 HA -0.08 -0.01 0.44 -0.75 4.52 4.11 3a15B1 MET 246 HB2 -0.21 0.10 0.12 -0.04 2.15 2.13 3a15B1 MET 246 HB3 -0.09 -0.07 -0.04 -0.04 2.03 1.79 3a15B1 MET 246 HG2 -0.39 0.28 0.03 -0.04 2.63 2.49 3a15B1 MET 246 HG3 -1.44 -0.05 -0.07 -0.04 2.56 0.95 3a15B1 MET 246 HE3 0.03 0.01 -0.19 -0.04 2.10 1.91 3a15B1 ASP 247 H 0.05 0.69 -0.10 -0.55 8.40 8.49 3a15B1 ASP 247 HA 0.03 -0.01 0.38 -0.75 4.63 4.28 3a15B1 ASP 247 HB2 0.09 0.14 0.18 -0.04 2.71 3.08 3a15B1 ASP 247 HB3 0.06 -0.04 -0.01 -0.04 2.70 2.67 3a15B1 PHE 248 H 0.20 0.52 -0.24 -0.55 8.34 8.27 3a15B1 PHE 248 HA 0.01 0.02 0.41 -0.75 4.62 4.31 3a15B1 PHE 248 HB2 0.09 0.02 0.11 -0.04 3.15 3.33 3a15B1 PHE 248 HB3 0.00 0.13 0.20 -0.04 3.06 3.35 3a15B1 PHE 248 HD2 0.02 0.02 -0.08 -0.04 7.28 7.20 3a15B1 PHE 248 HE2 0.21 0.00 -0.05 -0.04 7.38 7.49 3a15B1 PHE 248 HZ 0.20 0.02 -0.05 -0.04 7.32 7.46 3a15B1 LEU 249 H -0.01 0.54 -0.09 -0.55 8.37 8.26 3a15B1 LEU 249 HA -0.48 0.03 0.37 -0.75 4.35 3.52 3a15B1 LEU 249 HB2 -0.27 0.09 0.09 -0.04 1.64 1.51 3a15B1 LEU 249 HB3 -0.46 -0.07 -0.07 -0.04 1.64 1.01 3a15B1 LEU 249 HG -0.52 0.13 0.04 -0.04 1.64 1.25 3a15B1 LEU 249 HD13 -0.81 -0.03 -0.07 -0.04 0.93 -0.02 3a15B1 LEU 249 HD23 -1.08 -0.01 -0.07 -0.04 0.89 -0.31 3a15B1 ARG 250 H -0.14 0.61 -0.20 -0.55 8.46 8.19 3a15B1 ARG 250 HA -0.15 -0.04 0.54 -0.75 4.34 3.95 3a15B1 ARG 250 HB2 -0.04 0.04 0.11 -0.04 1.90 1.97 3a15B1 ARG 250 HB3 -0.05 0.15 0.17 -0.04 1.80 2.03 3a15B1 ARG 250 HG2 -0.03 -0.04 0.00 -0.04 1.67 1.56 3a15B1 ARG 250 HG3 -0.02 0.04 0.18 -0.04 1.67 1.83 3a15B1 ARG 250 HD2 0.05 -0.17 0.05 -0.04 3.22 3.11 3a15B1 ARG 250 HD3 0.05 0.01 0.02 -0.04 3.22 3.26 3a15B1 ASP 251 H -0.20 0.38 -0.32 -0.55 8.40 7.71 3a15B1 ASP 251 HA -0.11 0.11 0.66 -0.75 4.63 4.54 3a15B1 ASP 251 HB2 -0.10 0.10 0.08 -0.04 2.71 2.76 3a15B1 ASP 251 HB3 -0.07 -0.06 0.12 -0.04 2.70 2.65 3a15B1 ASN 252 H -0.39 0.31 -0.12 -0.55 8.53 7.79 3a15B1 ASN 252 HA -0.23 0.13 0.78 -0.75 4.76 4.68 3a15B1 ASN 252 HB2 -1.26 0.14 0.08 -0.04 2.88 1.80 3a15B1 ASN 252 HB3 -0.43 -0.11 0.17 -0.04 2.79 2.38 3a15B1 ASN 252 HD21 -0.11 -0.04 -0.08 -0.04 7.03 6.76 3a15B1 ASN 252 HD22 -0.66 0.30 0.11 -0.04 7.74 7.44 3a15B1 GLY 253 H -0.25 0.21 -0.16 -0.55 8.43 7.69 3a15B1 GLY 253 HA2 -0.40 -0.04 0.30 -0.51 4.01 3.36 3a15B1 GLY 253 HA3 -0.28 0.26 0.36 -0.51 4.01 3.84 3a15B1 PRO 254 HA -0.08 0.03 0.29 -0.51 4.44 4.16 3a15B1 PRO 254 HB2 -0.06 0.03 -0.03 -0.04 2.28 2.19 3a15B1 PRO 254 HB3 -0.04 0.05 0.04 -0.04 2.02 2.03 3a15B1 PRO 254 HG2 -0.07 0.07 0.00 -0.04 2.03 1.99 3a15B1 PRO 254 HG3 -0.07 0.08 0.01 -0.04 2.03 2.01 3a15B1 PRO 254 HD2 -0.13 0.07 -0.15 -0.04 3.68 3.43 3a15B1 PRO 254 HD3 -0.14 0.15 0.11 -0.04 3.65 3.72 3a15B1 ALA 255 H -0.10 0.19 -0.40 -0.55 8.40 7.55 3a15B1 ALA 255 HA -0.01 0.05 0.37 -0.75 4.34 4.00 3a15B1 ALA 255 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 3a15B1 VAL 256 H -0.09 0.39 -0.18 -0.55 8.24 7.81 3a15B1 VAL 256 HA 0.13 0.23 0.97 -0.75 4.13 4.70 3a15B1 VAL 256 HB 0.37 -0.06 0.09 -0.04 2.12 2.49 3a15B1 VAL 256 HG13 0.38 0.00 -0.11 -0.04 0.97 1.20 3a15B1 VAL 256 HG23 -0.23 0.02 -0.07 -0.04 0.95 0.62 3a15B1 GLY 257 H -0.11 0.36 -0.08 -0.55 8.43 8.06 3a15B1 GLY 257 HA2 -0.15 0.06 0.26 -0.51 4.01 3.67 3a15B1 GLY 257 HA3 0.02 0.04 0.67 -0.51 4.01 4.23 3a15B1 CYS 258 H -0.51 0.50 -0.00 -0.55 8.50 7.95 3a15B1 CYS 258 HA -1.27 0.09 0.94 -0.75 4.58 3.58 3a15B1 CYS 258 HB2 -2.31 -0.02 -0.08 -0.04 2.97 0.52 3a15B1 CYS 258 HB3 -0.84 0.04 0.13 -0.04 2.97 2.26 3a15B1 TYR 259 H -0.47 0.24 0.17 -0.55 8.29 7.68 3a15B1 TYR 259 HA -0.20 0.05 0.39 -0.75 4.56 4.04 3a15B1 TYR 259 HB2 -0.14 0.01 -0.11 -0.04 3.06 2.78 3a15B1 TYR 259 HB3 -0.19 -0.03 -0.13 -0.04 2.98 2.59 3a15B1 TYR 259 HD2 -0.05 0.00 -0.20 -0.04 7.15 6.86 3a15B1 TYR 259 HE2 0.05 0.05 -0.08 -0.04 6.85 6.83 3a15B1 SER 260 H -0.21 0.36 -0.09 -0.55 8.46 7.98 3a15B1 SER 260 HA -0.15 0.18 0.66 -0.75 4.49 4.43 3a15B1 SER 260 HB2 -0.18 0.19 -0.27 -0.04 3.95 3.64 3a15B1 SER 260 HB3 -0.09 -0.12 -0.07 -0.04 3.93 3.61 3a15B1 ASN 261 H -0.14 0.30 0.13 -0.55 8.53 8.27 3a15B1 ASN 261 HA -0.10 0.21 0.97 -0.75 4.76 5.09 3a15B1 ASN 261 HB2 -0.29 0.05 -0.23 -0.04 2.88 2.36 3a15B1 ASN 261 HB3 -0.15 0.00 -0.06 -0.04 2.79 2.54 3a15B1 ASN 261 HD21 -0.07 -0.06 -0.10 -0.04 7.03 6.75 3a15B1 ASN 261 HD22 -0.07 0.06 -0.18 -0.04 7.74 7.51 3a15B1 ARG 262 H -0.01 0.63 0.25 -0.55 8.46 8.77 3a15B1 ARG 262 HA -0.13 0.18 0.92 -0.75 4.34 4.56 3a15B1 ARG 262 HB2 -0.10 -0.04 0.09 -0.04 1.90 1.82 3a15B1 ARG 262 HB3 -0.64 0.02 -0.07 -0.04 1.80 1.07 3a15B1 ARG 262 HG2 -0.06 0.03 -0.14 -0.04 1.67 1.47 3a15B1 ARG 262 HG3 -0.05 -0.05 -0.36 -0.04 1.67 1.16 3a15B1 ARG 262 HD2 0.03 0.01 -0.12 -0.04 3.22 3.10 3a15B1 ARG 262 HD3 0.02 0.01 -0.14 -0.04 3.22 3.07 3a15B1 PHE 263 H 0.02 0.26 0.08 -0.55 8.34 8.14 3a15B1 PHE 263 HA -0.01 0.19 0.93 -0.75 4.62 4.98 3a15B1 PHE 263 HB2 0.02 -0.03 -0.04 -0.04 3.15 3.06 3a15B1 PHE 263 HB3 0.02 0.01 0.15 -0.04 3.06 3.20 3a15B1 PHE 263 HD2 0.08 0.02 -0.12 -0.04 7.28 7.22 3a15B1 PHE 263 HE2 0.12 -0.02 -0.13 -0.04 7.38 7.31 3a15B1 PHE 263 HZ 0.16 -0.03 -0.13 -0.04 7.32 7.29 3a15B1 VAL 264 H -0.14 0.71 0.28 -0.55 8.24 8.54 3a15B1 VAL 264 HA -0.08 0.26 0.77 -0.75 4.13 4.32 3a15B1 VAL 264 HB -0.06 0.00 -0.14 -0.04 2.12 1.88 3a15B1 VAL 264 HG13 -0.25 -0.01 -0.35 -0.04 0.97 0.32 3a15B1 VAL 264 HG23 -0.59 0.05 -0.19 -0.04 0.95 0.19 3a15B1 ARG 265 H 0.03 0.62 0.42 -0.55 8.46 8.97 3a15B1 ARG 265 HA -0.03 0.15 1.07 -0.75 4.34 4.78 3a15B1 ARG 265 HB2 -0.18 -0.04 0.10 -0.04 1.90 1.74 3a15B1 ARG 265 HB3 0.00 -0.02 0.25 -0.04 1.80 2.00 3a15B1 ARG 265 HG2 -0.66 -0.10 0.07 -0.04 1.67 0.94 3a15B1 ARG 265 HG3 0.04 0.25 0.11 -0.04 1.67 2.03 3a15B1 ARG 265 HD2 0.14 0.07 0.14 -0.04 3.22 3.53 3a15B1 ARG 265 HD3 -0.09 -0.09 0.04 -0.04 3.22 3.04 3a15B1 ASN 266 H 0.06 0.60 0.31 -0.55 8.53 8.95 3a15B1 ASN 266 HA 0.12 0.18 0.82 -0.75 4.76 5.13 3a15B1 ASN 266 HB2 0.05 -0.08 0.13 -0.04 2.88 2.93 3a15B1 ASN 266 HB3 0.08 0.04 0.08 -0.04 2.79 2.95 3a15B1 ASN 266 HD21 0.36 -0.09 -0.12 -0.04 7.03 7.13 3a15B1 ASN 266 HD22 0.16 0.16 0.13 -0.04 7.74 8.15 3a15B1 ILE 267 H 0.13 0.66 0.33 -0.55 8.25 8.81 3a15B1 ILE 267 HA 0.12 0.19 0.76 -0.75 4.18 4.49 3a15B1 ILE 267 HB 0.03 -0.09 -0.19 -0.04 1.89 1.61 3a15B1 ILE 267 HG12 0.16 -0.07 -0.40 -0.04 1.49 1.14 3a15B1 ILE 267 HG13 0.09 -0.00 -0.31 -0.04 1.21 0.94 3a15B1 ILE 267 HG23 0.20 0.02 -0.36 -0.04 0.93 0.74 3a15B1 ILE 267 HD13 0.13 -0.01 -0.19 -0.04 0.88 0.77 3a15B1 ASP 268 H 0.02 0.51 0.15 -0.55 8.40 8.53 3a15B1 ASP 268 HA 0.02 0.24 0.90 -0.75 4.63 5.03 3a15B1 ASP 268 HB2 -0.00 -0.06 0.19 -0.04 2.71 2.79 3a15B1 ASP 268 HB3 -0.00 0.10 0.09 -0.04 2.70 2.84 3a15B1 ILE 269 H 0.01 0.19 0.12 -0.55 8.25 8.02 3a15B1 ILE 269 HA 0.01 0.13 0.26 -0.75 4.18 3.83 3a15B1 ILE 269 HB 0.01 0.02 0.10 -0.04 1.89 1.99 3a15B1 ILE 269 HG12 -0.01 0.03 0.01 -0.04 1.49 1.48 3a15B1 ILE 269 HG13 -0.01 0.02 0.05 -0.04 1.21 1.22 3a15B1 ILE 269 HG23 -0.01 0.00 -0.05 -0.04 0.93 0.83 3a15B1 ILE 269 HD13 -0.01 0.01 -0.00 -0.04 0.88 0.84 3a15B1 ASP 270 H -0.01 -0.05 -0.48 -0.55 8.40 7.31 3a15B1 ASP 270 HA -0.02 0.25 0.77 -0.75 4.63 4.87 3a15B1 ASP 270 HB2 -0.03 -0.07 -0.02 -0.04 2.71 2.55 3a15B1 ASP 270 HB3 -0.03 0.05 0.09 -0.04 2.70 2.77 3a15B1 GLY 271 H -0.02 0.56 -0.21 -0.55 8.43 8.22 3a15B1 GLY 271 HA2 -0.02 0.06 0.19 -0.51 4.01 3.73 3a15B1 GLY 271 HA3 -0.06 0.13 0.47 -0.51 4.01 4.04 3a15B1 ASN 272 H -0.07 -0.08 -0.21 -0.55 8.53 7.63 3a15B1 ASN 272 HA -0.29 0.17 0.71 -0.75 4.76 4.60 3a15B1 ASN 272 HB2 -0.05 -0.10 0.03 -0.04 2.88 2.72 3a15B1 ASN 272 HB3 -0.06 0.08 0.03 -0.04 2.79 2.80 3a15B1 ASN 272 HD21 -0.05 0.07 -0.09 -0.04 7.03 6.93 3a15B1 ASN 272 HD22 -0.04 -0.09 -0.08 -0.04 7.74 7.50 3a15B1 PHE 273 H -0.21 0.10 0.17 -0.55 8.34 7.85 3a15B1 PHE 273 HA 0.01 0.19 0.44 -0.75 4.62 4.50 3a15B1 PHE 273 HB2 0.03 -0.08 0.11 -0.04 3.15 3.17 3a15B1 PHE 273 HB3 0.04 0.12 0.03 -0.04 3.06 3.21 3a15B1 PHE 273 HD2 0.03 0.06 -0.00 -0.04 7.28 7.32 3a15B1 PHE 273 HE2 -0.01 -0.02 -0.00 -0.04 7.38 7.31 3a15B1 PHE 273 HZ -0.10 -0.03 -0.01 -0.04 7.32 7.13 3a15B1 LEU 274 H 0.15 0.82 0.33 -0.55 8.37 9.12 3a15B1 LEU 274 HA -0.03 0.15 0.82 -0.75 4.35 4.54 3a15B1 LEU 274 HB2 -0.02 -0.01 -0.08 -0.04 1.64 1.49 3a15B1 LEU 274 HB3 -0.09 -0.06 0.03 -0.04 1.64 1.48 3a15B1 LEU 274 HG 0.03 0.00 -0.33 -0.04 1.64 1.30 3a15B1 LEU 274 HD13 0.00 -0.00 -0.24 -0.04 0.93 0.65 3a15B1 LEU 274 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.78 3a15B1 ASP 275 H -0.29 0.15 0.08 -0.55 8.40 7.80 3a15B1 ASP 275 HA -0.86 0.22 0.63 -0.75 4.63 3.87 3a15B1 ASP 275 HB2 -0.64 -0.04 0.17 -0.04 2.71 2.16 3a15B1 ASP 275 HB3 -2.15 -0.08 0.06 -0.04 2.70 0.48 3a15B1 LEU 276 H -0.35 0.57 -0.25 -0.55 8.37 7.79 3a15B1 LEU 276 HA -0.30 0.20 0.87 -0.75 4.35 4.37 3a15B1 LEU 276 HB2 -0.01 -0.07 0.03 -0.04 1.64 1.56 3a15B1 LEU 276 HB3 0.11 0.09 0.15 -0.04 1.64 1.95 3a15B1 LEU 276 HG -0.20 -0.01 0.09 -0.04 1.64 1.48 3a15B1 LEU 276 HD13 -0.18 -0.06 -0.26 -0.04 0.93 0.39 3a15B1 LEU 276 HD23 0.01 0.02 -0.02 -0.04 0.89 0.85 3a15B1 SER 277 H 0.35 0.69 0.47 -0.55 8.46 9.42 3a15B1 SER 277 HA 0.10 0.10 0.89 -0.75 4.49 4.82 3a15B1 SER 277 HB2 -0.13 0.14 0.19 -0.04 3.95 4.11 3a15B1 SER 277 HB3 0.25 0.01 -0.02 -0.04 3.93 4.13 3a15B1 TYR 278 H -0.05 0.62 0.35 -0.55 8.29 8.66 3a15B1 TYR 278 HA 0.28 0.12 0.33 -0.75 4.56 4.54 3a15B1 TYR 278 HB2 0.20 0.08 -0.06 -0.04 3.06 3.25 3a15B1 TYR 278 HB3 0.23 0.03 0.15 -0.04 2.98 3.35 3a15B1 TYR 278 HD2 0.25 0.12 -0.45 -0.04 7.15 7.03 3a15B1 TYR 278 HE2 0.31 -0.01 -0.22 -0.04 6.85 6.90 3a15B1 ASN 279 H 0.38 0.57 0.34 -0.55 8.53 9.28 3a15B1 ASN 279 HA 0.31 0.33 0.97 -0.75 4.76 5.61 3a15B1 ASN 279 HB2 0.19 -0.00 0.13 -0.04 2.88 3.16 3a15B1 ASN 279 HB3 0.21 -0.08 0.23 -0.04 2.79 3.11 3a15B1 ASN 279 HD21 0.04 -0.07 -0.15 -0.04 7.03 6.81 3a15B1 ASN 279 HD22 0.11 0.28 0.04 -0.04 7.74 8.14 3a15B1 ILE 280 H 0.13 0.63 0.26 -0.55 8.25 8.73 3a15B1 ILE 280 HA 0.17 0.26 0.73 -0.75 4.18 4.59 3a15B1 ILE 280 HB 0.05 -0.08 0.14 -0.04 1.89 1.96 3a15B1 ILE 280 HG12 0.55 0.03 -0.10 -0.04 1.49 1.94 3a15B1 ILE 280 HG13 0.28 -0.02 -0.37 -0.04 1.21 1.06 3a15B1 ILE 280 HG23 -0.20 -0.00 -0.16 -0.04 0.93 0.53 3a15B1 ILE 280 HD13 0.25 -0.01 -0.17 -0.04 0.88 0.91 3a15B1 GLY 281 H 0.09 0.72 0.21 -0.55 8.43 8.90 3a15B1 GLY 281 HA2 0.01 0.31 1.10 -0.51 4.01 4.91 3a15B1 GLY 281 HA3 0.20 -0.03 0.34 -0.51 4.01 4.00 3a15B1 HIS 282 H 0.07 0.61 0.30 -0.55 8.41 8.84 3a15B1 HIS 282 HA 0.20 0.30 1.10 -0.75 4.63 5.48 3a15B1 HIS 282 HB2 -0.03 -0.07 0.09 -0.04 3.26 3.21 3a15B1 HIS 282 HB3 0.12 0.03 -0.05 -0.04 3.20 3.26 3a15B1 HIS 282 HD2 0.20 0.02 -0.14 -0.04 6.97 7.01 3a15B1 HIS 282 HE1 -0.17 -0.00 -0.17 -0.04 7.75 7.36 3a15B1 TRP 283 H 0.35 0.72 0.36 -0.55 7.97 8.85 3a15B1 TRP 283 HA -0.19 0.16 1.09 -0.75 4.62 4.92 3a15B1 TRP 283 HB2 -0.03 -0.01 0.03 -0.04 3.23 3.17 3a15B1 TRP 283 HB3 -0.08 0.03 0.03 -0.04 3.23 3.17 3a15B1 TRP 283 HD1 -0.05 0.13 -0.40 -0.04 7.22 6.87 3a15B1 TRP 283 HE1 -0.14 -0.03 -0.12 -0.04 10.20 9.87 3a15B1 TRP 283 HE3 -0.10 0.01 -0.26 -0.04 7.59 7.21 3a15B1 TRP 283 HZ2 -0.58 -0.02 -0.08 -0.04 7.44 6.71 3a15B1 TRP 283 HZ3 -0.03 0.29 -0.28 -0.04 7.13 7.07 3a15B1 TRP 283 HH2 -0.48 -0.01 -0.09 -0.04 7.19 6.58 3a15B1 ALA 284 H -0.31 0.87 0.40 -0.55 8.40 8.81 3a15B1 ALA 284 HA -0.10 0.02 0.40 -0.75 4.34 3.90 3a15B1 ALA 284 HB3 -0.29 0.00 0.12 -0.04 1.41 1.21 3a15B1 SER 285 H 0.18 0.17 -0.10 -0.55 8.46 8.16 3a15B1 SER 285 HA 0.12 0.42 0.50 -0.75 4.49 4.78 3a15B1 SER 285 HB2 0.05 -0.06 0.23 -0.04 3.95 4.14 3a15B1 SER 285 HB3 0.09 0.24 0.06 -0.04 3.93 4.27 3a15B1 LEU 286 H 0.00 0.42 0.18 -0.55 8.37 8.42 3a15B1 LEU 286 HA -0.11 0.05 0.52 -0.75 4.35 4.06 3a15B1 LEU 286 HB2 -0.15 0.10 0.10 -0.04 1.64 1.64 3a15B1 LEU 286 HB3 -0.09 0.10 0.09 -0.04 1.64 1.70 3a15B1 LEU 286 HG -0.10 -0.08 -0.11 -0.04 1.64 1.30 3a15B1 LEU 286 HD13 -0.08 -0.01 -0.07 -0.04 0.93 0.73 3a15B1 LEU 286 HD23 -0.40 0.03 -0.09 -0.04 0.89 0.39 3a15B1 ASP 287 H -0.01 0.16 -0.11 -0.55 8.40 7.89 3a15B1 ASP 287 HA -0.02 0.08 0.35 -0.75 4.63 4.29 3a15B1 ASP 287 HB2 0.00 0.02 0.01 -0.04 2.71 2.70 3a15B1 ASP 287 HB3 -0.02 0.06 0.03 -0.04 2.70 2.72 3a15B1 GLN 288 H 0.02 0.12 -0.33 -0.55 8.47 7.74 3a15B1 GLN 288 HA 0.06 0.09 0.39 -0.75 4.36 4.15 3a15B1 GLN 288 HB2 0.23 -0.06 0.15 -0.04 2.15 2.43 3a15B1 GLN 288 HB3 0.40 0.29 0.12 -0.04 2.02 2.78 3a15B1 GLN 288 HG2 0.12 0.11 -0.00 -0.04 2.40 2.58 3a15B1 GLN 288 HG3 0.07 -0.12 -0.05 -0.04 2.39 2.25 3a15B1 GLN 288 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.89 3a15B1 GLN 288 HE22 0.06 0.09 -0.19 -0.04 7.69 7.61 3a15B1 LEU 289 H -0.30 0.28 -0.24 -0.55 8.37 7.57 3a15B1 LEU 289 HA -1.94 0.05 0.42 -0.75 4.35 2.12 3a15B1 LEU 289 HB2 -1.52 -0.00 0.04 -0.04 1.64 0.12 3a15B1 LEU 289 HB3 -0.50 0.13 0.13 -0.04 1.64 1.36 3a15B1 LEU 289 HG -0.42 -0.00 -0.27 -0.04 1.64 0.90 3a15B1 LEU 289 HD13 -0.86 -0.01 -0.03 -0.04 0.93 -0.01 3a15B1 LEU 289 HD23 -0.33 -0.00 -0.11 -0.04 0.89 0.41 3a15B1 GLU 290 H -0.19 0.55 -0.16 -0.55 8.60 8.25 3a15B1 GLU 290 HA -0.06 -0.05 0.38 -0.75 4.29 3.81 3a15B1 GLU 290 HB2 -0.05 0.16 0.19 -0.04 2.09 2.36 3a15B1 GLU 290 HB3 -0.01 -0.03 -0.02 -0.04 1.99 1.88 3a15B1 GLU 290 HG2 0.03 -0.14 0.00 -0.04 2.34 2.20 3a15B1 GLU 290 HG3 -0.05 0.16 0.01 -0.04 2.34 2.41 3a15B1 ARG 291 H -0.07 0.58 -0.13 -0.55 8.46 8.29 3a15B1 ARG 291 HA -0.11 0.00 0.24 -0.75 4.34 3.71 3a15B1 ARG 291 HB2 0.04 0.11 0.15 -0.04 1.90 2.16 3a15B1 ARG 291 HB3 -0.00 -0.02 0.00 -0.04 1.80 1.74 3a15B1 ARG 291 HG2 -0.03 0.20 0.06 -0.04 1.67 1.87 3a15B1 ARG 291 HG3 -0.00 -0.03 -0.02 -0.04 1.67 1.58 3a15B1 ARG 291 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.10 3a15B1 ARG 291 HD3 -0.06 0.01 -0.01 -0.04 3.22 3.11 3a15B1 TRP 292 H 0.10 0.50 -0.21 -0.55 7.97 7.82 3a15B1 TRP 292 HA 0.01 0.02 0.40 -0.75 4.62 4.31 3a15B1 TRP 292 HB2 0.23 0.10 0.10 -0.04 3.23 3.62 3a15B1 TRP 292 HB3 -0.14 0.06 0.13 -0.04 3.23 3.23 3a15B1 TRP 292 HD1 0.27 0.05 -0.00 -0.04 7.22 7.50 3a15B1 TRP 292 HE1 -0.62 -0.00 -0.02 -0.04 10.20 9.52 3a15B1 TRP 292 HE3 -0.13 0.09 -0.15 -0.04 7.59 7.36 3a15B1 TRP 292 HZ2 -0.17 -0.02 0.01 -0.04 7.44 7.22 3a15B1 TRP 292 HZ3 -0.10 0.01 -0.07 -0.04 7.13 6.93 3a15B1 TRP 292 HH2 0.09 -0.02 -0.09 -0.04 7.19 7.13 3a15B1 SER 293 H 0.03 0.61 -0.07 -0.55 8.46 8.48 3a15B1 SER 293 HA -0.48 -0.05 0.35 -0.75 4.49 3.56 3a15B1 SER 293 HB2 -0.13 -0.07 0.02 -0.04 3.95 3.73 3a15B1 SER 293 HB3 -0.02 0.01 0.08 -0.04 3.93 3.96 3a15B1 GLU 294 H -0.42 0.46 -0.34 -0.55 8.60 7.75 3a15B1 GLU 294 HA -1.99 0.09 0.47 -0.75 4.29 2.10 3a15B1 GLU 294 HB2 -1.73 -0.05 0.11 -0.04 2.09 0.38 3a15B1 GLU 294 HB3 -1.01 -0.10 0.02 -0.04 1.99 0.86 3a15B1 GLU 294 HG2 -0.39 0.22 0.01 -0.04 2.34 2.14 3a15B1 GLU 294 HG3 -0.50 -0.00 -0.16 -0.04 2.34 1.64 3a15B1 SER 295 H -0.50 0.24 -0.37 -0.55 8.46 7.28 3a15B1 SER 295 HA -0.36 0.16 0.95 -0.75 4.49 4.49 3a15B1 SER 295 HB2 -0.21 -0.08 0.03 -0.04 3.95 3.65 3a15B1 SER 295 HB3 -0.26 -0.01 -0.14 -0.04 3.93 3.48 3a15B1 HIS 296 H -0.63 0.53 0.19 -0.55 8.41 7.95 3a15B1 HIS 296 HA -0.40 0.17 0.51 -0.75 4.63 4.15 3a15B1 HIS 296 HB2 -1.43 0.12 0.18 -0.04 3.26 2.09 3a15B1 HIS 296 HB3 -1.28 -0.19 0.13 -0.04 3.20 1.82 3a15B1 HIS 296 HD2 -0.43 0.05 0.02 -0.04 6.97 6.57 3a15B1 HIS 296 HE1 -0.19 0.02 -0.01 -0.04 7.75 7.53 3a15B1 PRO 297 HA -0.20 0.11 0.34 -0.51 4.44 4.19 3a15B1 PRO 297 HB2 -0.22 -0.01 0.01 -0.04 2.28 2.03 3a15B1 PRO 297 HB3 -0.16 0.05 0.08 -0.04 2.02 1.95 3a15B1 PRO 297 HG2 -0.34 0.04 0.09 -0.04 2.03 1.78 3a15B1 PRO 297 HG3 -0.28 0.11 0.11 -0.04 2.03 1.93 3a15B1 PRO 297 HD2 -1.50 0.04 0.22 -0.04 3.68 2.39 3a15B1 PRO 297 HD3 -0.65 0.26 0.30 -0.04 3.65 3.52 3a15B1 THR 298 H 0.06 0.11 -0.26 -0.55 8.28 7.65 3a15B1 THR 298 HA 0.05 0.10 0.39 -0.75 4.39 4.17 3a15B1 THR 298 HB 0.17 0.13 0.01 -0.04 4.32 4.59 3a15B1 THR 298 HG23 0.19 0.01 -0.06 -0.04 1.22 1.32 3a15B1 HIS 299 H -0.11 0.13 -0.10 -0.55 8.41 7.78 3a15B1 HIS 299 HA 0.08 0.01 0.40 -0.75 4.63 4.36 3a15B1 HIS 299 HB2 -0.42 -0.07 0.07 -0.04 3.26 2.81 3a15B1 HIS 299 HB3 -0.46 0.24 0.10 -0.04 3.20 3.03 3a15B1 HIS 299 HD2 0.26 -0.03 -0.02 -0.04 6.97 7.13 3a15B1 HIS 299 HE1 0.42 -0.03 -0.08 -0.04 7.75 8.02 3a15B1 LEU 300 H -0.12 0.50 -0.28 -0.55 8.37 7.92 3a15B1 LEU 300 HA 0.02 0.03 0.39 -0.75 4.35 4.04 3a15B1 LEU 300 HB2 -0.11 0.02 -0.01 -0.04 1.64 1.50 3a15B1 LEU 300 HB3 -0.04 -0.04 -0.06 -0.04 1.64 1.45 3a15B1 LEU 300 HG -0.27 0.11 -0.32 -0.04 1.64 1.13 3a15B1 LEU 300 HD13 -0.22 0.02 -0.19 -0.04 0.93 0.50 3a15B1 LEU 300 HD23 -0.28 0.02 -0.12 -0.04 0.89 0.46 3a15B1 ARG 301 H -0.02 0.61 -0.16 -0.55 8.46 8.35 3a15B1 ARG 301 HA 0.03 0.02 0.48 -0.75 4.34 4.12 3a15B1 ARG 301 HB2 -0.00 0.05 0.15 -0.04 1.90 2.05 3a15B1 ARG 301 HB3 0.02 0.06 0.17 -0.04 1.80 2.01 3a15B1 ARG 301 HG2 0.03 -0.04 -0.15 -0.04 1.67 1.47 3a15B1 ARG 301 HG3 0.01 -0.02 0.05 -0.04 1.67 1.67 3a15B1 ARG 301 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 3a15B1 ARG 301 HD3 0.02 -0.03 0.01 -0.04 3.22 3.17 3a15B1 ILE 302 H 0.03 0.46 -0.11 -0.55 8.25 8.09 3a15B1 ILE 302 HA 0.08 0.06 0.46 -0.75 4.18 4.02 3a15B1 ILE 302 HB 0.11 -0.05 0.04 -0.04 1.89 1.94 3a15B1 ILE 302 HG12 0.03 0.16 0.16 -0.04 1.49 1.79 3a15B1 ILE 302 HG13 0.00 0.02 -0.09 -0.04 1.21 1.11 3a15B1 ILE 302 HG23 0.06 0.02 0.03 -0.04 0.93 1.00 3a15B1 ILE 302 HD13 0.21 -0.03 -0.09 -0.04 0.88 0.92 3a15B1 PHE 303 H 0.06 0.64 -0.15 -0.55 8.34 8.34 3a15B1 PHE 303 HA 0.02 -0.03 0.42 -0.75 4.62 4.27 3a15B1 PHE 303 HB2 -0.29 0.08 0.10 -0.04 3.15 3.00 3a15B1 PHE 303 HB3 0.01 0.17 0.18 -0.04 3.06 3.38 3a15B1 PHE 303 HD2 -0.03 0.02 -0.09 -0.04 7.28 7.14 3a15B1 PHE 303 HE2 -0.50 -0.04 -0.11 -0.04 7.38 6.69 3a15B1 PHE 303 HZ -0.68 -0.02 -0.16 -0.04 7.32 6.42 3a15B1 THR 304 H 0.22 0.51 -0.25 -0.55 8.28 8.21 3a15B1 THR 304 HA 0.02 -0.00 0.37 -0.75 4.39 4.02 3a15B1 THR 304 HB 0.15 0.33 0.20 -0.04 4.32 4.96 3a15B1 THR 304 HG23 0.06 0.07 0.01 -0.04 1.22 1.32 3a15B1 THR 305 H 0.10 0.48 -0.12 -0.55 8.28 8.18 3a15B1 THR 305 HA 0.05 0.00 0.47 -0.75 4.39 4.16 3a15B1 THR 305 HB 0.09 0.12 0.17 -0.04 4.32 4.66 3a15B1 THR 305 HG23 0.05 -0.03 -0.13 -0.04 1.22 1.07 3a15B1 PHE 306 H 0.19 0.58 -0.21 -0.55 8.34 8.35 3a15B1 PHE 306 HA -0.08 -0.04 0.34 -0.75 4.62 4.09 3a15B1 PHE 306 HB2 -0.06 -0.00 0.09 -0.04 3.15 3.14 3a15B1 PHE 306 HB3 -0.14 0.16 0.13 -0.04 3.06 3.18 3a15B1 PHE 306 HD2 -0.47 -0.00 -0.17 -0.04 7.28 6.59 3a15B1 PHE 306 HE2 -0.98 0.01 -0.08 -0.04 7.38 6.29 3a15B1 PHE 306 HZ -0.24 0.10 -0.01 -0.04 7.32 7.13 3a15B1 PHE 307 H 0.35 0.46 -0.09 -0.55 8.34 8.51 3a15B1 PHE 307 HA -0.14 0.01 0.42 -0.75 4.62 4.16 3a15B1 PHE 307 HB2 -0.04 0.10 0.15 -0.04 3.15 3.32 3a15B1 PHE 307 HB3 0.02 -0.02 -0.00 -0.04 3.06 3.02 3a15B1 PHE 307 HD2 -0.15 0.14 0.04 -0.04 7.28 7.26 3a15B1 PHE 307 HE2 -0.58 -0.02 -0.01 -0.04 7.38 6.72 3a15B1 PHE 307 HZ -0.07 0.08 -0.03 -0.04 7.32 7.26 3a15B1 ARG 308 H 0.06 0.43 -0.32 -0.55 8.46 8.08 3a15B1 ARG 308 HA 0.02 0.04 0.48 -0.75 4.34 4.13 3a15B1 ARG 308 HB2 0.04 0.02 0.12 -0.04 1.90 2.03 3a15B1 ARG 308 HB3 0.00 0.09 0.18 -0.04 1.80 2.03 3a15B1 ARG 308 HG2 -0.01 -0.03 -0.09 -0.04 1.67 1.50 3a15B1 ARG 308 HG3 0.01 -0.03 0.06 -0.04 1.67 1.68 3a15B1 ARG 308 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.14 3a15B1 ARG 308 HD3 0.01 0.00 0.00 -0.04 3.22 3.20 3a15B1 VAL 309 H -0.17 0.51 -0.03 -0.55 8.24 8.01 3a15B1 VAL 309 HA -0.09 0.10 0.62 -0.75 4.13 4.00 3a15B1 VAL 309 HB -0.09 -0.11 0.07 -0.04 2.12 1.95 3a15B1 VAL 309 HG13 -0.04 0.03 -0.03 -0.04 0.97 0.89 3a15B1 VAL 309 HG23 -0.22 0.04 -0.11 -0.04 0.95 0.63 3a15B1 ALA 310 H -0.41 0.43 -0.27 -0.55 8.40 7.60 3a15B1 ALA 310 HA -0.67 -0.03 0.35 -0.75 4.34 3.24 3a15B1 ALA 310 HB3 -0.65 0.05 0.06 -0.04 1.41 0.84 3a15B1 ALA 311 H -0.11 0.18 -0.23 -0.55 8.40 7.69 3a15B1 ALA 311 HA -0.02 0.09 0.42 -0.75 4.34 4.08 3a15B1 ALA 311 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.43 3a15B1 GLY 312 H -0.07 0.17 -0.17 -0.55 8.43 7.82 3a15B1 GLY 312 HA2 -0.01 0.11 0.54 -0.51 4.01 4.14 3a15B1 GLY 312 HA3 -0.02 -0.10 0.30 -0.51 4.01 3.68 3a15B1 LEU 313 H -0.08 0.39 -0.25 -0.55 8.37 7.89 3a15B1 LEU 313 HA -0.02 -0.18 0.36 -0.75 4.35 3.76 3a15B1 LEU 313 HB2 -0.10 0.23 0.15 -0.04 1.64 1.88 3a15B1 LEU 313 HB3 0.02 0.01 -0.04 -0.04 1.64 1.59 3a15B1 LEU 313 HG -0.21 0.12 -0.18 -0.04 1.64 1.33 3a15B1 LEU 313 HD13 -0.04 0.03 -0.04 -0.04 0.93 0.83 3a15B1 LEU 313 HD23 -0.00 -0.07 0.01 -0.04 0.89 0.79 3a15B1 SER 314 H 0.02 -0.19 0.28 -0.55 8.46 8.03 3a15B1 SER 314 HA 0.03 0.37 1.15 -0.75 4.49 5.28 3a15B1 SER 314 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 3a15B1 SER 314 HB3 0.02 0.16 0.00 -0.04 3.93 4.06 3a15B1 LYS 315 H 0.03 -0.17 0.25 -0.55 8.42 7.98 3a15B1 LYS 315 HA -0.01 0.34 0.94 -0.75 4.32 4.83 3a15B1 LYS 315 HB2 0.02 -0.21 0.05 -0.04 1.87 1.69 3a15B1 LYS 315 HB3 -0.01 0.01 -0.10 -0.04 1.79 1.65 3a15B1 LYS 315 HG2 -0.02 0.09 -0.07 -0.04 1.46 1.42 3a15B1 LYS 315 HG3 0.00 -0.06 -0.44 -0.04 1.46 0.93 3a15B1 LYS 315 HD2 0.01 -0.24 0.05 -0.04 1.69 1.47 3a15B1 LYS 315 HD3 -0.00 0.26 0.01 -0.04 1.68 1.91 3a15B1 LYS 315 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.97 3a15B1 LYS 315 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.90 3a15B1 LEU 316 H 0.06 -0.13 0.15 -0.55 8.37 7.90 3a15B1 LEU 316 HA 0.09 0.12 0.68 -0.75 4.35 4.48 3a15B1 LEU 316 HB2 0.11 -0.09 0.12 -0.04 1.64 1.74 3a15B1 LEU 316 HB3 0.10 0.01 0.12 -0.04 1.64 1.83 3a15B1 LEU 316 HG 0.14 0.06 -0.28 -0.04 1.64 1.51 3a15B1 LEU 316 HD13 0.07 0.03 -0.05 -0.04 0.93 0.94 3a15B1 LEU 316 HD23 0.16 0.01 -0.05 -0.04 0.89 0.96 3a15B1 ARG 317 H 0.07 0.52 0.35 -0.55 8.46 8.84 3a15B1 ARG 317 HA 0.18 0.19 0.71 -0.75 4.34 4.66 3a15B1 ARG 317 HB2 -0.17 -0.04 0.24 -0.04 1.90 1.88 3a15B1 ARG 317 HB3 -0.72 -0.01 -0.05 -0.04 1.80 0.98 3a15B1 ARG 317 HG2 -0.87 -0.01 -0.13 -0.04 1.67 0.62 3a15B1 ARG 317 HG3 -0.21 0.15 -0.36 -0.04 1.67 1.21 3a15B1 ARG 317 HD2 -0.34 -0.00 -0.05 -0.04 3.22 2.79 3a15B1 ARG 317 HD3 -0.24 -0.07 0.00 -0.04 3.22 2.88 3a15B1 LEU 318 H 0.51 0.29 0.18 -0.55 8.37 8.80 3a15B1 LEU 318 HA 0.29 0.32 0.95 -0.75 4.35 5.16 3a15B1 LEU 318 HB2 0.19 0.02 0.06 -0.04 1.64 1.86 3a15B1 LEU 318 HB3 0.07 0.03 0.06 -0.04 1.64 1.76 3a15B1 LEU 318 HG 0.23 -0.13 -0.60 -0.04 1.64 1.09 3a15B1 LEU 318 HD13 0.35 0.01 -0.11 -0.04 0.93 1.15 3a15B1 LEU 318 HD23 0.15 0.01 0.04 -0.04 0.89 1.05 3a15B1 TYR 319 H -0.09 0.51 0.37 -0.55 8.29 8.53 3a15B1 TYR 319 HA -0.16 0.20 0.85 -0.75 4.56 4.70 3a15B1 TYR 319 HB2 -0.28 0.10 0.15 -0.04 3.06 2.99 3a15B1 TYR 319 HB3 0.22 -0.01 -0.22 -0.04 2.98 2.93 3a15B1 TYR 319 HD2 0.20 0.02 -0.36 -0.04 7.15 6.98 3a15B1 TYR 319 HE2 0.12 -0.01 -0.25 -0.04 6.85 6.67 3a15B1 HIS 320 H -0.30 0.64 0.46 -0.55 8.41 8.66 3a15B1 HIS 320 HA -0.17 0.18 0.59 -0.75 4.63 4.48 3a15B1 HIS 320 HB2 -0.03 0.06 0.17 -0.04 3.26 3.42 3a15B1 HIS 320 HB3 -0.09 -0.00 0.02 -0.04 3.20 3.08 3a15B1 HIS 320 HD2 -0.08 -0.01 -0.65 -0.04 6.97 6.18 3a15B1 HIS 320 HE1 0.00 -0.04 -0.11 -0.04 7.75 7.56 3a15B1 GLU 321 H 0.15 0.75 0.44 -0.55 8.60 9.40 3a15B1 GLU 321 HA 0.14 0.28 0.88 -0.75 4.29 4.83 3a15B1 GLU 321 HB2 0.13 0.07 0.11 -0.04 2.09 2.35 3a15B1 GLU 321 HB3 0.13 -0.05 0.09 -0.04 1.99 2.12 3a15B1 GLU 321 HG2 0.19 0.09 0.22 -0.04 2.34 2.80 3a15B1 GLU 321 HG3 0.18 0.01 -0.04 -0.04 2.34 2.45 3a15B1 VAL 322 H 0.03 0.69 0.37 -0.55 8.24 8.77 3a15B1 VAL 322 HA 0.07 0.33 1.10 -0.75 4.13 4.88 3a15B1 VAL 322 HB 0.01 -0.01 0.01 -0.04 2.12 2.10 3a15B1 VAL 322 HG13 0.13 0.00 -0.11 -0.04 0.97 0.95 3a15B1 VAL 322 HG23 -0.32 -0.02 -0.22 -0.04 0.95 0.35 3a15B1 SER 323 H 0.12 0.47 0.39 -0.55 8.46 8.89 3a15B1 SER 323 HA 0.27 0.28 1.17 -0.75 4.49 5.46 3a15B1 SER 323 HB2 0.13 -0.08 -0.00 -0.04 3.95 3.95 3a15B1 SER 323 HB3 0.10 0.11 0.05 -0.04 3.93 4.15 3a15B1 VAL 324 H 0.06 0.73 0.43 -0.55 8.24 8.91 3a15B1 VAL 324 HA -0.58 0.38 0.88 -0.75 4.13 4.06 3a15B1 VAL 324 HB -0.12 -0.06 0.11 -0.04 2.12 2.00 3a15B1 VAL 324 HG13 -0.21 -0.01 -0.14 -0.04 0.97 0.58 3a15B1 VAL 324 HG23 -0.04 -0.00 -0.01 -0.04 0.95 0.85 3a15B1 PHE 325 H -0.12 0.36 0.23 -0.55 8.34 8.26 3a15B1 PHE 325 HA 0.11 0.10 0.87 -0.75 4.62 4.95 3a15B1 PHE 325 HB2 0.09 0.09 -0.23 -0.04 3.15 3.06 3a15B1 PHE 325 HB3 0.09 0.02 -0.06 -0.04 3.06 3.06 3a15B1 PHE 325 HD2 0.14 0.01 -0.25 -0.04 7.28 7.13 3a15B1 PHE 325 HE2 0.17 -0.00 -0.29 -0.04 7.38 7.22 3a15B1 PHE 325 HZ 0.15 -0.02 -0.18 -0.04 7.32 7.22 3a15B1 ASP 326 H 0.20 0.15 0.14 -0.55 8.40 8.34 3a15B1 ASP 326 HA 0.13 0.05 0.66 -0.75 4.63 4.72 3a15B1 ASP 326 HB2 0.11 0.01 0.08 -0.04 2.71 2.86 3a15B1 ASP 326 HB3 0.09 -0.05 0.10 -0.04 2.70 2.80 3a15B1 ALA 327 H 0.11 0.12 0.05 -0.55 8.40 8.15 3a15B1 ALA 327 HA 0.11 0.11 -0.02 -0.75 4.34 3.79 3a15B1 ALA 327 HB3 0.10 0.01 0.04 -0.04 1.41 1.52 3a15B1 ALA 328 H 0.06 0.02 -0.21 -0.55 8.40 7.72 3a15B1 ALA 328 HA 0.02 0.14 0.31 -0.75 4.34 4.05 3a15B1 ALA 328 HB3 0.02 0.00 0.04 -0.04 1.41 1.44 3a15B1 ASP 329 H 0.06 0.21 -0.65 -0.55 8.40 7.47 3a15B1 ASP 329 HA -0.03 0.15 0.58 -0.75 4.63 4.58 3a15B1 ASP 329 HB2 0.13 -0.04 0.10 -0.04 2.71 2.86 3a15B1 ASP 329 HB3 0.07 0.04 0.25 -0.04 2.70 3.02 3a15B1 GLN 330 H -0.08 0.38 -0.44 -0.55 8.47 7.79 3a15B1 GLN 330 HA -0.37 0.22 0.94 -0.75 4.36 4.39 3a15B1 GLN 330 HB2 -0.10 0.02 0.07 -0.04 2.15 2.10 3a15B1 GLN 330 HB3 -0.53 -0.04 -0.10 -0.04 2.02 1.30 3a15B1 GLN 330 HG2 -0.34 -0.01 -0.16 -0.04 2.40 1.85 3a15B1 GLN 330 HG3 -0.01 0.00 -0.56 -0.04 2.39 1.78 3a15B1 GLN 330 HE21 0.18 0.38 -0.20 -0.04 6.97 7.29 3a15B1 GLN 330 HE22 0.21 0.27 -0.66 -0.04 7.69 7.47 3a15B1 LEU 331 H -0.49 0.61 0.25 -0.55 8.37 8.20 3a15B1 LEU 331 HA -0.20 0.14 0.84 -0.75 4.35 4.38 3a15B1 LEU 331 HB2 -0.13 0.04 -0.09 -0.04 1.64 1.42 3a15B1 LEU 331 HB3 -0.18 -0.02 0.16 -0.04 1.64 1.57 3a15B1 LEU 331 HG -0.05 -0.01 -0.19 -0.04 1.64 1.35 3a15B1 LEU 331 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 3a15B1 LEU 331 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 3a15B1 TYR 332 H -0.01 0.43 0.19 -0.55 8.29 8.36 3a15B1 TYR 332 HA -0.07 0.27 1.20 -0.75 4.56 5.20 3a15B1 TYR 332 HB2 0.10 0.01 0.19 -0.04 3.06 3.32 3a15B1 TYR 332 HB3 0.15 -0.06 0.02 -0.04 2.98 3.04 3a15B1 TYR 332 HD2 -0.02 0.06 -0.13 -0.04 7.15 7.01 3a15B1 TYR 332 HE2 0.00 -0.02 -0.16 -0.04 6.85 6.63 3a15B1 GLU 333 H -0.08 0.77 0.35 -0.55 8.60 9.10 3a15B1 GLU 333 HA 0.15 0.28 1.17 -0.75 4.29 5.13 3a15B1 GLU 333 HB2 0.35 -0.07 0.10 -0.04 2.09 2.43 3a15B1 GLU 333 HB3 0.41 0.07 -0.01 -0.04 1.99 2.41 3a15B1 GLU 333 HG2 0.18 0.01 -0.08 -0.04 2.34 2.41 3a15B1 GLU 333 HG3 0.09 -0.10 -0.25 -0.04 2.34 2.03 3a15B1 TYR 334 H 0.26 0.73 0.42 -0.55 8.29 9.15 3a15B1 TYR 334 HA 0.34 0.22 1.06 -0.75 4.56 5.43 3a15B1 TYR 334 HB2 0.06 -0.00 0.03 -0.04 3.06 3.10 3a15B1 TYR 334 HB3 0.08 -0.03 -0.01 -0.04 2.98 2.97 3a15B1 TYR 334 HD2 0.05 0.07 -0.20 -0.04 7.15 7.03 3a15B1 TYR 334 HE2 -0.24 -0.02 -0.27 -0.04 6.85 6.28 3a15B1 ILE 335 H 0.31 0.80 0.32 -0.55 8.25 9.13 3a15B1 ILE 335 HA 0.03 0.26 0.70 -0.75 4.18 4.43 3a15B1 ILE 335 HB 0.14 -0.06 0.13 -0.04 1.89 2.07 3a15B1 ILE 335 HG12 -0.37 0.01 -0.13 -0.04 1.49 0.97 3a15B1 ILE 335 HG13 -0.27 -0.10 -0.41 -0.04 1.21 0.40 3a15B1 ILE 335 HG23 -0.09 0.00 -0.20 -0.04 0.93 0.60 3a15B1 ILE 335 HD13 -1.30 0.01 -0.07 -0.04 0.88 -0.52 3a15B1 ASN 336 H 0.05 0.56 0.10 -0.55 8.53 8.70 3a15B1 ASN 336 HA 0.03 -0.09 0.40 -0.75 4.76 4.35 3a15B1 ASN 336 HB2 0.06 0.25 -0.15 -0.04 2.88 3.00 3a15B1 ASN 336 HB3 0.05 0.00 0.15 -0.04 2.79 2.95 3a15B1 ASN 336 HD21 0.01 -0.02 0.11 -0.04 7.03 7.09 3a15B1 ASN 336 HD22 0.04 0.16 0.07 -0.04 7.74 7.97 3a15B1 CYS 337 H 0.07 0.08 -0.24 -0.55 8.50 7.86 3a15B1 CYS 337 HA -0.01 0.10 0.79 -0.75 4.58 4.70 3a15B1 CYS 337 HB2 0.03 -0.01 -0.06 -0.04 2.97 2.89 3a15B1 CYS 337 HB3 -0.17 -0.01 -0.02 -0.04 2.97 2.74 3a15B1 HIS 338 H -0.41 0.04 0.07 -0.55 8.41 7.57 3a15B1 HIS 338 HA -0.15 0.23 0.52 -0.75 4.63 4.48 3a15B1 HIS 338 HB2 -0.25 0.08 0.11 -0.04 3.26 3.16 3a15B1 HIS 338 HB3 -0.60 0.04 0.06 -0.04 3.20 2.66 3a15B1 HIS 338 HD2 -1.50 0.04 -0.02 -0.04 6.97 5.45 3a15B1 HIS 338 HE1 -0.16 0.08 -0.22 -0.04 7.75 7.41 3a15B1 PRO 339 HA -0.15 0.13 0.20 -0.51 4.44 4.11 3a15B1 PRO 339 HB2 -0.03 -0.00 -0.06 -0.04 2.28 2.14 3a15B1 PRO 339 HB3 -0.06 0.03 -0.07 -0.04 2.02 1.87 3a15B1 PRO 339 HG2 -0.02 0.04 0.08 -0.04 2.03 2.09 3a15B1 PRO 339 HG3 -0.03 0.24 0.11 -0.04 2.03 2.31 3a15B1 PRO 339 HD2 0.03 0.05 0.14 -0.04 3.68 3.86 3a15B1 PRO 339 HD3 0.01 0.11 0.23 -0.04 3.65 3.96 3a15B1 GLY 340 H 0.26 0.01 -0.58 -0.55 8.43 7.56 3a15B1 GLY 340 HA2 -0.09 0.21 0.61 -0.51 4.01 4.24 3a15B1 GLY 340 HA3 0.06 -0.03 0.22 -0.51 4.01 3.76 3a15B1 THR 341 H -0.47 0.50 -0.31 -0.55 8.28 7.45 3a15B1 THR 341 HA -0.36 -0.01 0.28 -0.75 4.39 3.54 3a15B1 THR 341 HB -0.52 0.05 -0.01 -0.04 4.32 3.80 3a15B1 THR 341 HG23 -0.33 -0.02 -0.20 -0.04 1.22 0.64 3a15B1 GLY 342 H -0.24 0.13 0.16 -0.55 8.43 7.93 3a15B1 GLY 342 HA2 -0.25 0.03 0.28 -0.51 4.01 3.55 3a15B1 GLY 342 HA3 -0.26 -0.05 0.16 -0.51 4.01 3.35 3a15B1 MET 343 H -0.20 0.11 0.06 -0.55 8.47 7.89 3a15B1 MET 343 HA -0.36 0.14 0.39 -0.75 4.52 3.93 3a15B1 MET 343 HB2 -0.45 -0.01 0.01 -0.04 2.15 1.65 3a15B1 MET 343 HB3 -0.37 0.02 -0.04 -0.04 2.03 1.59 3a15B1 MET 343 HG2 -1.25 0.01 -0.12 -0.04 2.63 1.22 3a15B1 MET 343 HG3 -0.63 0.01 -0.09 -0.04 2.56 1.81 3a15B1 MET 343 HE3 -0.99 0.00 -0.11 -0.04 2.10 0.96 3a15B1 LEU 344 H -0.62 0.47 -0.31 -0.55 8.37 7.37 3a15B1 LEU 344 HA -0.29 -0.02 0.37 -0.75 4.35 3.66 3a15B1 LEU 344 HB2 -0.47 0.12 -0.17 -0.04 1.64 1.08 3a15B1 LEU 344 HB3 -0.30 0.03 -0.08 -0.04 1.64 1.25 3a15B1 LEU 344 HG -1.55 -0.04 -0.10 -0.04 1.64 -0.09 3a15B1 LEU 344 HD13 -0.34 0.00 -0.16 -0.04 0.93 0.39 3a15B1 LEU 344 HD23 -0.25 -0.03 -0.14 -0.04 0.89 0.43 3a15B1 ARG 345 H -0.26 0.27 -0.49 -0.55 8.46 7.43 3a15B1 ARG 345 HA -0.13 0.20 0.21 -0.75 4.34 3.85 3a15B1 ARG 345 HB2 -0.14 0.00 0.03 -0.04 1.90 1.75 3a15B1 ARG 345 HB3 -0.14 0.08 0.09 -0.04 1.80 1.80 3a15B1 ARG 345 HG2 -0.08 -0.01 -0.15 -0.04 1.67 1.39 3a15B1 ARG 345 HG3 -0.08 -0.07 0.02 -0.04 1.67 1.51 3a15B1 ARG 345 HD2 -0.08 -0.06 0.01 -0.04 3.22 3.05 3a15B1 ARG 345 HD3 -0.09 0.04 0.07 -0.04 3.22 3.20 3a15B1 ASP 346 H -0.18 0.09 -0.23 -0.55 8.40 7.53 3a15B1 ASP 346 HA -0.06 0.20 0.55 -0.75 4.63 4.56 3a15B1 ASP 346 HB2 -0.11 -0.04 0.00 -0.04 2.71 2.52 3a15B1 ASP 346 HB3 0.04 -0.04 0.07 -0.04 2.70 2.72 3a15B1 ALA 347 H -0.16 0.22 -0.46 -0.55 8.40 7.45 3a15B1 ALA 347 HA -0.13 -0.03 0.22 -0.75 4.34 3.66 3a15B1 ALA 347 HB3 -0.10 0.03 -0.11 -0.04 1.41 1.18 3a15B1 VAL 348 H -0.04 0.65 0.27 -0.55 8.24 8.58 3a15B1 VAL 348 HA -0.02 0.08 0.68 -0.75 4.13 4.12 3a15B1 VAL 348 HB -0.00 -0.03 0.24 -0.04 2.12 2.28 3a15B1 VAL 348 HG13 -0.00 0.02 0.00 -0.04 0.97 0.95 3a15B1 VAL 348 HG23 -0.01 0.02 0.11 -0.04 0.95 1.03 3a15B1 THR 349 H -0.02 0.24 0.16 -0.55 8.28 8.12 3a15B1 THR 349 HA -0.02 0.04 0.24 -0.75 4.39 3.90 3a15B1 THR 349 HB -0.02 -0.09 0.12 -0.04 4.32 4.29 3a15B1 THR 349 HG23 -0.03 0.04 0.08 -0.04 1.22 1.27 3a15B1 ILE 350 H -0.01 0.13 0.16 -0.55 8.25 7.98 3a15B1 ILE 350 HA 0.01 0.29 0.27 -0.75 4.18 3.99 3a15B1 ILE 350 HB 0.00 0.05 0.10 -0.04 1.89 2.00 3a15B1 ILE 350 HG12 0.01 -0.05 0.04 -0.04 1.49 1.45 3a15B1 ILE 350 HG13 0.01 0.34 0.03 -0.04 1.21 1.55 3a15B1 ILE 350 HG23 0.00 -0.03 -0.10 -0.04 0.93 0.76 3a15B1 ILE 350 HD13 0.01 0.02 -0.24 -0.04 0.88 0.63 3a15B1 ALA 351 H -0.00 0.00 -0.49 -0.55 8.40 7.37 3a15B1 ALA 351 HA 0.00 0.20 0.73 -0.75 4.34 4.51 3a15B1 ALA 351 HB3 -0.00 -0.00 0.07 -0.04 1.41 1.43 3a15B1 GLU 352 H -0.00 0.41 -0.17 -0.55 8.60 8.29 3a15B1 GLU 352 HA -0.00 0.07 0.13 -0.75 4.29 3.73 3a15B1 GLU 352 HB2 -0.00 0.09 -0.06 -0.04 2.09 2.08 3a15B1 GLU 352 HB3 -0.00 -0.01 0.08 -0.04 1.99 2.02 3a15B1 GLU 352 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.28 3a15B1 GLU 352 HG3 0.00 0.04 0.00 -0.04 2.34 2.34