============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. TYR 2 0.840 -4.276 62.259 62.229 -99.200 -91.000 TYR 4 0.840 -2.466 61.202 73.329 -99.200 -91.000 TYR 5 0.840 -1.829 59.352 68.491 -99.200 -91.000 TYR 10 0.840 8.847 58.705 75.279 -99.200 -91.000 PHE 22 1.000 8.195 56.704 59.782 -99.200 -91.000 TYR 30 0.840 -2.485 69.493 56.096 -99.200 -91.000 TRP 48 1.040 -11.230 59.723 59.654 -99.200 -91.000 TRP6 48 1.020 -12.971 61.314 59.515 -99.200 -91.000 TYR 52 0.840 -19.265 56.037 72.795 -99.200 -91.000 TRP 54 1.040 -14.651 51.950 71.333 -99.200 -91.000 TRP6 54 1.020 -13.783 49.777 71.000 -99.200 -91.000 TYR 55 0.840 -10.687 53.949 73.760 -99.200 -91.000 TRP 60 1.040 -5.747 55.360 72.539 -99.200 -91.000 TRP6 60 1.020 -5.472 57.587 73.277 -99.200 -91.000 TYR 68 0.840 12.001 60.353 70.111 -99.200 -91.000 PHE 70 1.000 8.751 66.789 65.581 -99.200 -91.000 HIS 71 0.900 18.599 67.806 61.615 -99.200 -91.000 TRP 78 1.040 10.782 69.744 58.735 -99.200 -91.000 TRP6 78 1.020 11.298 71.163 60.549 -99.200 -91.000 TYR 84 0.840 5.877 53.448 66.340 -99.200 -91.000 PHE 86 1.000 8.602 45.266 75.686 -99.200 -91.000 HIS 87 0.900 3.700 47.708 76.689 -99.200 -91.000 PHE 89 1.000 4.788 47.497 67.607 -99.200 -91.000 PHE 106 1.000 5.988 53.835 53.721 -99.200 -91.000 TYR 120 0.840 17.087 50.865 69.447 -99.200 -91.000 PHE 121 1.000 12.896 45.621 65.125 -99.200 -91.000 PHE 129 1.000 13.607 39.516 64.116 -99.200 -91.000 PHE 134 1.000 25.890 27.470 57.164 -99.200 -91.000 TYR 151 0.840 35.501 36.151 40.432 -99.200 -91.000 TYR 161 0.840 22.494 29.891 31.418 -99.200 -91.000 PHE 166 1.000 25.460 26.384 35.275 -99.200 -91.000 TYR 171 0.840 36.244 21.263 34.465 -99.200 -91.000 TYR 180 0.840 29.682 33.510 44.028 -99.200 -91.000 TRP 190 1.040 10.996 25.967 27.549 -99.200 -91.000 TRP6 190 1.020 12.532 25.555 25.805 -99.200 -91.000 TYR 191 0.840 14.925 28.876 29.412 -99.200 -91.000 PHE 194 1.000 16.776 24.372 42.175 -99.200 -91.000 TRP 218 1.040 24.349 26.829 41.428 -99.200 -91.000 TRP6 218 1.020 22.679 25.169 41.615 -99.200 -91.000 PHE 219 1.000 26.481 32.503 46.161 -99.200 -91.000 HIS 243 0.900 26.545 29.466 49.780 -99.200 -91.000 TRP 253 1.040 8.529 42.138 54.632 -99.200 -91.000 TRP6 253 1.020 10.795 42.323 55.241 -99.200 -91.000 TYR 258 0.840 8.218 26.651 56.097 -99.200 -91.000 TYR 266 0.840 15.932 20.525 53.818 -99.200 -91.000 HIS 271 0.900 23.895 35.776 47.175 -99.200 -91.000 HIS 273 0.900 18.869 39.453 42.893 -99.200 -91.000 HIS 277 0.900 17.072 47.522 45.762 -99.200 -91.000 PHE 280 1.000 10.660 48.218 48.660 -99.200 -91.000 TYR 285 0.840 13.891 64.529 48.972 -99.200 -91.000 HIS 286 0.900 6.418 58.006 49.404 -99.200 -91.000 PHE 291 1.000 21.115 51.511 58.432 -99.200 -91.000 TYR 297 0.840 15.273 41.388 53.317 -99.200 -91.000 HIS 306 0.900 23.337 40.546 45.162 -99.200 -91.000 TRP 320 1.040 27.523 58.249 54.848 -99.200 -91.000 TRP6 320 1.020 25.249 58.311 55.483 -99.200 -91.000 HIS 333 0.900 27.364 49.212 70.544 -99.200 -91.000 TYR 334 0.840 25.167 51.770 62.045 -99.200 -91.000 PHE 342 1.000 19.779 60.907 56.197 -99.200 -91.000 HIS 343 0.900 21.525 55.440 58.337 -99.200 -91.000 PHE 348 1.000 22.505 44.555 64.122 -99.200 -91.000 TYR 349 0.840 21.981 43.195 72.765 -99.200 -91.000 PHE 355 1.000 31.205 37.159 53.259 -99.200 -91.000 HIS 363 0.900 35.530 47.268 34.619 -99.200 -91.000 HIS 389 0.900 39.980 38.476 29.642 -99.200 -91.000 TYR 416 0.840 49.248 41.653 40.469 -99.200 -91.000 HIS 420 0.900 50.290 39.330 37.407 -99.200 -91.000 TRP 430 1.040 34.787 45.615 30.150 -99.200 -91.000 TRP6 430 1.020 35.408 43.397 30.664 -99.200 -91.000 HIS 432 0.900 41.659 51.724 35.974 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a12H1 ILE 8 HA 0.06 -0.05 0.15 -0.75 4.18 3.59 3a12H1 TYR 9 H 0.14 0.25 0.09 -0.55 8.29 8.23 3a12H1 TYR 9 HA 0.26 0.23 0.80 -0.75 4.56 5.10 3a12H1 TYR 9 HB2 0.10 -0.01 -0.01 -0.04 3.06 3.10 3a12H1 TYR 9 HB3 0.09 -0.08 -0.26 -0.04 2.98 2.69 3a12H1 TYR 9 HD2 0.02 -0.01 -0.01 -0.04 7.15 7.11 3a12H1 TYR 9 HE2 0.04 -0.04 -0.17 -0.04 6.85 6.63 3a12H1 ASP 10 H 0.21 0.18 -0.07 -0.55 8.40 8.18 3a12H1 ASP 10 HA 0.16 0.07 0.35 -0.75 4.63 4.46 3a12H1 TYR 11 H 0.34 0.10 -0.50 -0.55 8.29 7.68 3a12H1 TYR 11 HA -0.00 0.08 0.40 -0.75 4.56 4.28 3a12H1 TYR 11 HB2 0.06 -0.05 0.02 -0.04 3.06 3.05 3a12H1 TYR 11 HB3 -0.03 0.05 -0.05 -0.04 2.98 2.91 3a12H1 TYR 11 HD2 -0.75 -0.02 -0.13 -0.04 7.15 6.21 3a12H1 TYR 11 HE2 -0.50 0.01 -0.04 -0.04 6.85 6.28 3a12H1 TYR 12 H 0.38 0.32 -0.42 -0.55 8.29 8.02 3a12H1 TYR 12 HA -0.14 0.25 0.34 -0.75 4.56 4.25 3a12H1 TYR 12 HB2 0.07 0.13 0.10 -0.04 3.06 3.32 3a12H1 TYR 12 HB3 -0.02 -0.06 0.01 -0.04 2.98 2.87 3a12H1 TYR 12 HD2 0.13 0.10 -0.04 -0.04 7.15 7.30 3a12H1 TYR 12 HE2 0.15 -0.01 0.05 -0.04 6.85 7.00 3a12H1 VAL 13 H 0.05 0.28 -0.40 -0.55 8.24 7.62 3a12H1 VAL 13 HA 0.12 0.12 0.89 -0.75 4.13 4.50 3a12H1 VAL 13 HB 0.05 0.12 0.15 -0.04 2.12 2.40 3a12H1 VAL 13 HG13 0.05 -0.04 -0.14 -0.04 0.97 0.80 3a12H1 VAL 13 HG23 0.14 -0.03 -0.02 -0.04 0.95 1.00 3a12H1 ASP 14 H 0.12 0.90 0.13 -0.55 8.40 9.01 3a12H1 ASP 14 HA 0.00 0.06 0.75 -0.75 4.63 4.69 3a12H1 ASP 14 HB2 -0.13 0.18 -0.23 -0.04 2.71 2.48 3a12H1 ASP 14 HB3 -0.00 0.01 0.05 -0.04 2.70 2.72 3a12H1 LYS 15 H 0.06 0.15 0.07 -0.55 8.42 8.14 3a12H1 LYS 15 HA 0.23 0.30 0.59 -0.75 4.32 4.69 3a12H1 LYS 15 HB2 0.03 -0.04 0.07 -0.04 1.87 1.89 3a12H1 LYS 15 HB3 0.08 0.04 0.15 -0.04 1.79 2.02 3a12H1 LYS 15 HG2 0.07 0.03 -0.07 -0.04 1.46 1.46 3a12H1 LYS 15 HG3 0.00 -0.05 -0.02 -0.04 1.46 1.35 3a12H1 LYS 15 HD2 -0.12 -0.00 -0.01 -0.04 1.69 1.52 3a12H1 LYS 15 HD3 -0.11 0.02 0.00 -0.04 1.68 1.55 3a12H1 LYS 15 HE2 -0.99 -0.01 -0.07 -0.04 2.99 1.89 3a12H1 LYS 15 HE3 -0.56 -0.02 -0.06 -0.04 2.99 2.32 3a12H1 GLY 16 H 0.08 -0.02 -0.37 -0.55 8.43 7.57 3a12H1 GLY 16 HA2 0.06 0.15 0.61 -0.51 4.01 4.32 3a12H1 GLY 16 HA3 0.05 -0.04 0.25 -0.51 4.01 3.75 3a12H1 TYR 17 H 0.21 0.33 -0.32 -0.55 8.29 7.96 3a12H1 TYR 17 HA -0.04 0.01 0.38 -0.75 4.56 4.15 3a12H1 TYR 17 HB2 -0.04 -0.05 0.00 -0.04 3.06 2.93 3a12H1 TYR 17 HB3 -0.01 0.09 0.02 -0.04 2.98 3.05 3a12H1 TYR 17 HD2 -0.24 -0.03 -0.16 -0.04 7.15 6.68 3a12H1 TYR 17 HE2 -0.15 -0.07 -0.11 -0.04 6.85 6.48 3a12H1 GLU 18 H -0.58 0.14 0.16 -0.55 8.60 7.77 3a12H1 GLU 18 HA -0.35 0.23 0.87 -0.75 4.29 4.29 3a12H1 GLU 18 HB2 -0.19 0.02 0.04 -0.04 2.09 1.93 3a12H1 GLU 18 HB3 -0.27 -0.06 0.04 -0.04 1.99 1.66 3a12H1 GLU 18 HG2 -0.11 -0.07 -0.01 -0.04 2.34 2.11 3a12H1 GLU 18 HG3 -0.17 0.08 0.00 -0.04 2.34 2.22 3a12H1 PRO 19 HA -0.39 0.07 0.42 -0.51 4.44 4.03 3a12H1 PRO 19 HB2 -0.10 0.04 -0.19 -0.04 2.28 1.99 3a12H1 PRO 19 HB3 -0.32 0.04 -0.07 -0.04 2.02 1.63 3a12H1 PRO 19 HG2 -0.15 -0.01 -0.04 -0.04 2.03 1.79 3a12H1 PRO 19 HG3 -0.32 0.05 -0.05 -0.04 2.03 1.66 3a12H1 PRO 19 HD2 -0.23 0.07 0.15 -0.04 3.68 3.62 3a12H1 PRO 19 HD3 -0.58 0.26 0.11 -0.04 3.65 3.40 3a12H1 SER 20 H -0.00 0.16 0.12 -0.55 8.46 8.19 3a12H1 SER 20 HA -0.03 0.17 0.79 -0.75 4.49 4.67 3a12H1 SER 20 HB2 0.01 0.14 0.09 -0.04 3.95 4.16 3a12H1 SER 20 HB3 0.08 0.03 0.18 -0.04 3.93 4.18 3a12H1 LYS 21 H 0.01 0.24 0.14 -0.55 8.42 8.27 3a12H1 LYS 21 HA 0.08 0.16 0.37 -0.75 4.32 4.18 3a12H1 LYS 21 HB2 0.06 -0.04 0.10 -0.04 1.87 1.95 3a12H1 LYS 21 HB3 0.11 0.03 0.05 -0.04 1.79 1.94 3a12H1 LYS 21 HG2 -0.06 0.05 0.02 -0.04 1.46 1.43 3a12H1 LYS 21 HG3 -0.04 0.04 0.02 -0.04 1.46 1.43 3a12H1 LYS 21 HD2 -0.00 0.01 0.04 -0.04 1.69 1.69 3a12H1 LYS 21 HD3 0.03 -0.02 0.02 -0.04 1.68 1.67 3a12H1 LYS 21 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 3a12H1 LYS 21 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 3a12H1 LYS 22 H 0.10 -0.00 -0.31 -0.55 8.42 7.66 3a12H1 LYS 22 HA 0.11 0.14 0.87 -0.75 4.32 4.69 3a12H1 LYS 22 HB2 0.08 0.02 0.00 -0.04 1.87 1.93 3a12H1 LYS 22 HB3 0.05 0.02 0.10 -0.04 1.79 1.91 3a12H1 LYS 22 HG2 0.06 -0.07 -0.03 -0.04 1.46 1.39 3a12H1 LYS 22 HG3 0.05 0.05 -0.00 -0.04 1.46 1.51 3a12H1 LYS 22 HD2 0.11 0.05 -0.27 -0.04 1.69 1.54 3a12H1 LYS 22 HD3 0.08 0.04 -0.06 -0.04 1.68 1.70 3a12H1 LYS 22 HE2 0.02 0.04 0.01 -0.04 2.99 3.01 3a12H1 LYS 22 HE3 0.01 -0.06 0.08 -0.04 2.99 2.98 3a12H1 ARG 23 H 0.17 0.12 -0.13 -0.55 8.46 8.07 3a12H1 ARG 23 HA 0.49 0.23 0.97 -0.75 4.34 5.28 3a12H1 ARG 23 HB2 0.14 -0.00 0.06 -0.04 1.90 2.06 3a12H1 ARG 23 HB3 0.15 -0.00 0.12 -0.04 1.80 2.03 3a12H1 ARG 23 HG2 0.28 0.07 -0.09 -0.04 1.67 1.88 3a12H1 ARG 23 HG3 0.14 -0.14 -0.20 -0.04 1.67 1.43 3a12H1 ARG 23 HD2 0.06 0.01 -0.00 -0.04 3.22 3.25 3a12H1 ARG 23 HD3 0.04 0.03 0.00 -0.04 3.22 3.25 3a12H1 ASP 24 H 0.25 0.36 0.06 -0.55 8.40 8.51 3a12H1 ASP 24 HA 0.26 0.24 1.04 -0.75 4.63 5.42 3a12H1 ASP 24 HB2 0.18 0.07 0.06 -0.04 2.71 2.98 3a12H1 ASP 24 HB3 0.22 0.11 -0.13 -0.04 2.70 2.86 3a12H1 ILE 25 H 0.35 0.58 0.34 -0.55 8.25 8.97 3a12H1 ILE 25 HA 0.34 0.30 0.97 -0.75 4.18 5.03 3a12H1 ILE 25 HB 0.37 -0.00 0.15 -0.04 1.89 2.37 3a12H1 ILE 25 HG12 -0.00 -0.03 0.03 -0.04 1.49 1.44 3a12H1 ILE 25 HG13 0.16 0.00 0.11 -0.04 1.21 1.44 3a12H1 ILE 25 HG23 0.21 0.03 -0.13 -0.04 0.93 0.99 3a12H1 ILE 25 HD13 0.25 -0.01 -0.05 -0.04 0.88 1.03 3a12H1 ILE 26 H 0.40 0.39 0.24 -0.55 8.25 8.73 3a12H1 ILE 26 HA 0.34 0.43 1.16 -0.75 4.18 5.36 3a12H1 ILE 26 HB 0.25 -0.09 0.07 -0.04 1.89 2.09 3a12H1 ILE 26 HG12 0.25 0.01 -0.21 -0.04 1.49 1.50 3a12H1 ILE 26 HG13 0.29 -0.02 -0.62 -0.04 1.21 0.82 3a12H1 ILE 26 HG23 0.22 -0.01 -0.26 -0.04 0.93 0.84 3a12H1 ILE 26 HD13 -0.05 -0.01 -0.15 -0.04 0.88 0.63 3a12H1 ALA 27 H 0.34 0.61 0.29 -0.55 8.40 9.10 3a12H1 ALA 27 HA -0.06 0.23 1.09 -0.75 4.34 4.85 3a12H1 ALA 27 HB3 -0.04 0.00 0.09 -0.04 1.41 1.42 3a12H1 VAL 28 H -0.11 0.48 0.23 -0.55 8.24 8.28 3a12H1 VAL 28 HA -0.04 0.24 1.03 -0.75 4.13 4.61 3a12H1 VAL 28 HB -0.01 -0.16 0.24 -0.04 2.12 2.14 3a12H1 VAL 28 HG13 -0.00 0.03 -0.13 -0.04 0.97 0.83 3a12H1 VAL 28 HG23 0.03 0.01 -0.17 -0.04 0.95 0.78 3a12H1 PHE 29 H 0.12 0.82 0.42 -0.55 8.34 9.14 3a12H1 PHE 29 HA 0.06 0.24 1.08 -0.75 4.62 5.25 3a12H1 PHE 29 HB2 -0.02 0.01 0.13 -0.04 3.15 3.23 3a12H1 PHE 29 HB3 0.02 -0.01 -0.13 -0.04 3.06 2.89 3a12H1 PHE 29 HD2 -0.01 0.03 -0.21 -0.04 7.28 7.04 3a12H1 PHE 29 HE2 -0.06 0.01 -0.08 -0.04 7.38 7.21 3a12H1 PHE 29 HZ -0.07 0.24 0.04 -0.04 7.32 7.50 3a12H1 ARG 30 H 0.24 0.77 0.35 -0.55 8.46 9.26 3a12H1 ARG 30 HA 0.20 0.17 0.94 -0.75 4.34 4.90 3a12H1 ARG 30 HB2 0.22 -0.02 0.06 -0.04 1.90 2.12 3a12H1 ARG 30 HB3 0.20 -0.02 0.17 -0.04 1.80 2.11 3a12H1 ARG 30 HG2 0.24 -0.01 -0.22 -0.04 1.67 1.64 3a12H1 ARG 30 HG3 0.21 -0.06 -0.17 -0.04 1.67 1.62 3a12H1 ARG 30 HD2 0.26 -0.05 -0.05 -0.04 3.22 3.34 3a12H1 ARG 30 HD3 -0.01 0.32 0.03 -0.04 3.22 3.51 3a12H1 VAL 31 H 0.23 0.82 0.32 -0.55 8.24 9.05 3a12H1 VAL 31 HA 0.16 0.29 1.01 -0.75 4.13 4.83 3a12H1 VAL 31 HB 0.13 -0.07 0.14 -0.04 2.12 2.27 3a12H1 VAL 31 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.72 3a12H1 VAL 31 HG23 0.03 0.02 -0.13 -0.04 0.95 0.83 3a12H1 THR 32 H 0.17 0.81 0.35 -0.55 8.28 9.06 3a12H1 THR 32 HA 0.23 0.27 1.04 -0.75 4.39 5.17 3a12H1 THR 32 HB 0.15 -0.10 0.21 -0.04 4.32 4.53 3a12H1 THR 32 HG23 0.09 0.06 -0.11 -0.04 1.22 1.22 3a12H1 PRO 33 HA 0.04 0.08 0.53 -0.51 4.44 4.57 3a12H1 PRO 33 HB2 0.10 0.17 -0.04 -0.04 2.28 2.47 3a12H1 PRO 33 HB3 0.06 -0.04 -0.10 -0.04 2.02 1.90 3a12H1 PRO 33 HG2 0.04 -0.06 -0.01 -0.04 2.03 1.97 3a12H1 PRO 33 HG3 -0.02 -0.08 -0.02 -0.04 2.03 1.87 3a12H1 PRO 33 HD2 0.20 0.25 0.28 -0.04 3.68 4.37 3a12H1 PRO 33 HD3 0.25 0.22 0.21 -0.04 3.65 4.28 3a12H1 ALA 34 H 0.04 0.84 0.35 -0.55 8.40 9.09 3a12H1 ALA 34 HA 0.08 0.04 0.46 -0.75 4.34 4.17 3a12H1 ALA 34 HB3 0.12 0.03 -0.05 -0.04 1.41 1.46 3a12H1 GLU 35 H 0.09 0.12 0.13 -0.55 8.60 8.39 3a12H1 GLU 35 HA 0.07 0.03 0.47 -0.75 4.29 4.10 3a12H1 GLU 35 HB2 0.05 0.03 0.17 -0.04 2.09 2.29 3a12H1 GLU 35 HB3 0.05 0.00 0.09 -0.04 1.99 2.09 3a12H1 GLU 35 HG2 0.03 -0.00 0.02 -0.04 2.34 2.34 3a12H1 GLU 35 HG3 0.02 -0.01 -0.04 -0.04 2.34 2.27 3a12H1 GLY 36 H 0.03 0.13 0.17 -0.55 8.43 8.22 3a12H1 GLY 36 HA2 -0.06 -0.04 0.32 -0.51 4.01 3.72 3a12H1 GLY 36 HA3 -0.12 0.15 0.65 -0.51 4.01 4.18 3a12H1 TYR 37 H 0.15 0.58 -0.15 -0.55 8.29 8.32 3a12H1 TYR 37 HA 0.01 0.12 0.92 -0.75 4.56 4.85 3a12H1 TYR 37 HB2 0.02 0.14 0.05 -0.04 3.06 3.23 3a12H1 TYR 37 HB3 0.01 -0.07 -0.00 -0.04 2.98 2.88 3a12H1 TYR 37 HD2 0.03 -0.01 -0.15 -0.04 7.15 6.98 3a12H1 TYR 37 HE2 0.05 0.01 -0.07 -0.04 6.85 6.79 3a12H1 THR 38 H 0.08 0.10 0.15 -0.55 8.28 8.07 3a12H1 THR 38 HA -0.02 0.21 0.67 -0.75 4.39 4.49 3a12H1 THR 38 HB -0.10 -0.03 0.15 -0.04 4.32 4.29 3a12H1 THR 38 HG23 -0.02 0.06 0.04 -0.04 1.22 1.25 3a12H1 ILE 39 H -0.30 0.21 0.16 -0.55 8.25 7.77 3a12H1 ILE 39 HA -0.23 0.15 0.44 -0.75 4.18 3.79 3a12H1 ILE 39 HB -1.41 0.08 0.11 -0.04 1.89 0.62 3a12H1 ILE 39 HG12 -0.79 0.02 -0.08 -0.04 1.49 0.60 3a12H1 ILE 39 HG13 -0.07 -0.03 -0.20 -0.04 1.21 0.88 3a12H1 ILE 39 HG23 -1.09 0.01 0.02 -0.04 0.93 -0.17 3a12H1 ILE 39 HD13 -0.19 0.02 0.03 -0.04 0.88 0.70 3a12H1 GLU 40 H -0.24 0.09 -0.17 -0.55 8.60 7.74 3a12H1 GLU 40 HA 0.02 0.12 0.38 -0.75 4.29 4.05 3a12H1 GLU 40 HB2 -0.12 -0.05 0.03 -0.04 2.09 1.91 3a12H1 GLU 40 HB3 -0.07 0.08 -0.06 -0.04 1.99 1.90 3a12H1 GLU 40 HG2 -0.27 0.07 -0.01 -0.04 2.34 2.09 3a12H1 GLU 40 HG3 -0.60 0.04 -0.03 -0.04 2.34 1.70 3a12H1 GLN 41 H -0.00 0.04 -0.33 -0.55 8.47 7.63 3a12H1 GLN 41 HA 0.09 0.07 0.41 -0.75 4.36 4.18 3a12H1 GLN 41 HB2 0.16 0.09 0.13 -0.04 2.15 2.48 3a12H1 GLN 41 HB3 0.22 0.06 -0.01 -0.04 2.02 2.24 3a12H1 GLN 41 HG2 0.13 0.05 0.03 -0.04 2.40 2.57 3a12H1 GLN 41 HG3 0.06 -0.09 0.05 -0.04 2.39 2.36 3a12H1 GLN 41 HE21 0.04 0.09 0.06 -0.04 6.97 7.12 3a12H1 GLN 41 HE22 0.15 0.02 0.03 -0.04 7.69 7.86 3a12H1 ALA 42 H -0.00 0.52 -0.15 -0.55 8.40 8.21 3a12H1 ALA 42 HA -0.11 0.03 0.43 -0.75 4.34 3.94 3a12H1 ALA 42 HB3 -0.04 0.02 0.02 -0.04 1.41 1.37 3a12H1 ALA 43 H -0.01 0.77 -0.00 -0.55 8.40 8.62 3a12H1 ALA 43 HA -0.10 0.01 0.34 -0.75 4.34 3.83 3a12H1 ALA 43 HB3 0.08 -0.01 0.03 -0.04 1.41 1.48 3a12H1 GLY 44 H 0.04 0.65 -0.25 -0.55 8.43 8.33 3a12H1 GLY 44 HA2 0.08 -0.01 0.28 -0.51 4.01 3.85 3a12H1 GLY 44 HA3 0.10 0.06 0.20 -0.51 4.01 3.86 3a12H1 ALA 45 H -0.19 0.43 -0.33 -0.55 8.40 7.77 3a12H1 ALA 45 HA -1.36 -0.02 0.40 -0.75 4.34 2.61 3a12H1 ALA 45 HB3 -0.39 0.04 0.08 -0.04 1.41 1.10 3a12H1 VAL 46 H -0.26 0.51 -0.14 -0.55 8.24 7.80 3a12H1 VAL 46 HA -0.31 -0.01 0.35 -0.75 4.13 3.41 3a12H1 VAL 46 HB -0.29 0.08 0.10 -0.04 2.12 1.97 3a12H1 VAL 46 HG13 -0.79 -0.01 -0.19 -0.04 0.97 -0.06 3a12H1 VAL 46 HG23 -0.32 0.04 -0.07 -0.04 0.95 0.55 3a12H1 ALA 47 H -0.16 0.60 -0.10 -0.55 8.40 8.20 3a12H1 ALA 47 HA -0.04 0.04 0.31 -0.75 4.34 3.89 3a12H1 ALA 47 HB3 -0.02 0.00 -0.07 -0.04 1.41 1.28 3a12H1 ALA 48 H -0.33 0.57 -0.20 -0.55 8.40 7.90 3a12H1 ALA 48 HA -1.21 -0.04 0.48 -0.75 4.34 2.81 3a12H1 ALA 48 HB3 -0.40 -0.00 0.09 -0.04 1.41 1.06 3a12H1 GLU 49 H -0.25 0.57 -0.11 -0.55 8.60 8.27 3a12H1 GLU 49 HA -0.02 0.15 0.31 -0.75 4.29 3.98 3a12H1 GLU 49 HB2 -0.14 0.07 0.04 -0.04 2.09 2.02 3a12H1 GLU 49 HB3 -0.03 -0.08 0.04 -0.04 1.99 1.87 3a12H1 GLU 49 HG2 -0.17 0.05 -0.03 -0.04 2.34 2.15 3a12H1 GLU 49 HG3 -0.08 -0.09 -0.05 -0.04 2.34 2.08 3a12H1 SER 50 H -0.06 0.34 -0.39 -0.55 8.46 7.82 3a12H1 SER 50 HA 0.03 0.19 0.90 -0.75 4.49 4.85 3a12H1 SER 50 HB2 0.11 -0.05 -0.03 -0.04 3.95 3.94 3a12H1 SER 50 HB3 0.00 -0.12 0.08 -0.04 3.93 3.85 3a12H1 SER 51 H 0.01 0.23 -0.57 -0.55 8.46 7.59 3a12H1 SER 51 HA 0.08 0.13 0.69 -0.75 4.49 4.63 3a12H1 SER 51 HB2 0.07 0.11 0.18 -0.04 3.95 4.26 3a12H1 SER 51 HB3 0.27 0.04 -0.12 -0.04 3.93 4.08 3a12H1 THR 52 H 0.08 0.08 0.26 -0.55 8.28 8.15 3a12H1 THR 52 HA 0.10 0.29 1.03 -0.75 4.39 5.06 3a12H1 THR 52 HB 0.35 -0.08 0.11 -0.04 4.32 4.66 3a12H1 THR 52 HG23 -0.14 0.04 -0.18 -0.04 1.22 0.91 3a12H1 GLY 53 H -0.01 0.50 0.18 -0.55 8.43 8.56 3a12H1 GLY 53 HA2 0.32 0.12 0.57 -0.51 4.01 4.50 3a12H1 GLY 53 HA3 0.11 -0.03 0.31 -0.51 4.01 3.89 3a12H1 THR 54 H 0.11 0.22 0.15 -0.55 8.28 8.22 3a12H1 THR 54 HA 0.21 0.18 0.50 -0.75 4.39 4.52 3a12H1 THR 54 HB 0.06 0.14 -0.13 -0.04 4.32 4.35 3a12H1 THR 54 HG23 -0.20 -0.11 -0.06 -0.04 1.22 0.81 3a12H1 TRP 55 H 0.16 0.13 0.13 -0.55 7.97 7.85 3a12H1 TRP 55 HA -0.37 0.11 0.29 -0.75 4.62 3.89 3a12H1 TRP 55 HB2 -0.01 0.00 0.09 -0.04 3.23 3.27 3a12H1 TRP 55 HB3 0.08 0.00 0.08 -0.04 3.23 3.34 3a12H1 TRP 55 HD1 0.04 0.01 0.08 -0.04 7.22 7.31 3a12H1 TRP 55 HE1 0.01 0.02 0.00 -0.04 10.20 10.19 3a12H1 TRP 55 HE3 -0.02 0.00 -0.15 -0.04 7.59 7.38 3a12H1 TRP 55 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.39 3a12H1 TRP 55 HZ3 -0.00 -0.01 -0.03 -0.04 7.13 7.04 3a12H1 TRP 55 HH2 -0.00 -0.00 -0.02 -0.04 7.19 7.12 3a12H1 THR 56 H -0.79 0.06 -0.20 -0.55 8.28 6.81 3a12H1 THR 56 HA -0.44 0.23 0.97 -0.75 4.39 4.40 3a12H1 THR 56 HB -2.46 -0.03 -0.10 -0.04 4.32 1.69 3a12H1 THR 56 HG23 -0.88 0.00 -0.18 -0.04 1.22 0.12 3a12H1 THR 57 H -0.24 0.10 0.14 -0.55 8.28 7.73 3a12H1 THR 57 HA -0.14 0.08 0.54 -0.75 4.39 4.11 3a12H1 THR 57 HB -0.09 0.06 0.08 -0.04 4.32 4.33 3a12H1 THR 57 HG23 -0.08 -0.00 0.08 -0.04 1.22 1.17 3a12H1 LEU 58 H -0.11 0.11 0.16 -0.55 8.37 7.98 3a12H1 LEU 58 HA -0.02 0.26 1.03 -0.75 4.35 4.86 3a12H1 LEU 58 HB2 -0.06 0.03 0.06 -0.04 1.64 1.63 3a12H1 LEU 58 HB3 0.13 -0.01 0.08 -0.04 1.64 1.81 3a12H1 LEU 58 HG 0.00 0.03 0.05 -0.04 1.64 1.68 3a12H1 LEU 58 HD13 -0.12 0.02 -0.20 -0.04 0.93 0.59 3a12H1 LEU 58 HD23 0.21 0.00 0.03 -0.04 0.89 1.09 3a12H1 TYR 59 H 0.30 0.18 0.16 -0.55 8.29 8.38 3a12H1 TYR 59 HA -0.02 0.20 0.61 -0.75 4.56 4.60 3a12H1 TYR 59 HB2 0.01 0.03 -0.05 -0.04 3.06 3.00 3a12H1 TYR 59 HB3 0.10 -0.03 0.10 -0.04 2.98 3.10 3a12H1 TYR 59 HD2 0.14 -0.05 -0.21 -0.04 7.15 6.99 3a12H1 TYR 59 HE2 0.06 -0.02 -0.09 -0.04 6.85 6.76 3a12H1 PRO 60 HA -0.65 0.01 0.49 -0.51 4.44 3.78 3a12H1 PRO 60 HB2 -0.40 0.03 0.17 -0.04 2.28 2.04 3a12H1 PRO 60 HB3 -0.42 0.02 0.14 -0.04 2.02 1.72 3a12H1 PRO 60 HG2 -0.67 0.03 0.16 -0.04 2.03 1.51 3a12H1 PRO 60 HG3 -0.35 0.04 0.12 -0.04 2.03 1.80 3a12H1 PRO 60 HD2 -0.61 0.09 0.21 -0.04 3.68 3.32 3a12H1 PRO 60 HD3 -0.28 0.19 0.22 -0.04 3.65 3.74 3a12H1 TRP 61 H -0.22 0.25 0.35 -0.55 7.97 7.80 3a12H1 TRP 61 HA -0.02 0.21 0.88 -0.75 4.62 4.93 3a12H1 TRP 61 HB2 0.14 -0.02 0.15 -0.04 3.23 3.47 3a12H1 TRP 61 HB3 0.36 -0.00 -0.08 -0.04 3.23 3.47 3a12H1 TRP 61 HD1 0.30 0.27 0.11 -0.04 7.22 7.86 3a12H1 TRP 61 HE1 0.05 -0.01 0.03 -0.04 10.20 10.22 3a12H1 TRP 61 HE3 0.09 -0.01 0.00 -0.04 7.59 7.63 3a12H1 TRP 61 HZ2 -0.04 0.03 -0.01 -0.04 7.44 7.38 3a12H1 TRP 61 HZ3 0.05 -0.01 -0.01 -0.04 7.13 7.12 3a12H1 TRP 61 HH2 0.01 0.02 -0.01 -0.04 7.19 7.16 3a12H1 TYR 62 H -0.98 0.09 0.11 -0.55 8.29 6.96 3a12H1 TYR 62 HA -0.33 0.22 0.85 -0.75 4.56 4.55 3a12H1 TYR 62 HB2 -0.51 -0.00 0.06 -0.04 3.06 2.57 3a12H1 TYR 62 HB3 -1.41 0.08 -0.11 -0.04 2.98 1.49 3a12H1 TYR 62 HD2 -1.06 0.03 -0.20 -0.04 7.15 5.88 3a12H1 TYR 62 HE2 -0.54 0.07 -0.07 -0.04 6.85 6.27 3a12H1 GLU 63 H -0.03 0.19 0.13 -0.55 8.60 8.34 3a12H1 GLU 63 HA -0.13 0.12 0.66 -0.75 4.29 4.19 3a12H1 GLU 63 HB2 -0.03 0.10 0.12 -0.04 2.09 2.24 3a12H1 GLU 63 HB3 0.01 -0.00 0.19 -0.04 1.99 2.14 3a12H1 GLU 63 HG2 -0.00 -0.28 -0.09 -0.04 2.34 1.93 3a12H1 GLU 63 HG3 -0.03 0.09 0.06 -0.04 2.34 2.42 3a12H1 GLN 64 H -0.14 0.23 0.22 -0.55 8.47 8.22 3a12H1 GLN 64 HA 0.08 0.11 0.30 -0.75 4.36 4.09 3a12H1 GLN 64 HB2 -0.05 -0.04 0.14 -0.04 2.15 2.16 3a12H1 GLN 64 HB3 0.02 0.06 0.01 -0.04 2.02 2.07 3a12H1 GLN 64 HG2 -0.35 0.05 0.12 -0.04 2.40 2.18 3a12H1 GLN 64 HG3 -0.19 0.03 0.06 -0.04 2.39 2.26 3a12H1 GLN 64 HE21 -0.49 0.03 -0.03 -0.04 6.97 6.43 3a12H1 GLN 64 HE22 -0.55 0.00 0.02 -0.04 7.69 7.13 3a12H1 GLU 65 H 0.02 0.07 -0.11 -0.55 8.60 8.03 3a12H1 GLU 65 HA 0.06 0.11 0.35 -0.75 4.29 4.07 3a12H1 ARG 66 H 0.06 0.05 -0.28 -0.55 8.46 7.74 3a12H1 ARG 66 HA 0.02 0.09 0.34 -0.75 4.34 4.03 3a12H1 ARG 66 HB2 0.02 -0.07 0.09 -0.04 1.90 1.91 3a12H1 ARG 66 HB3 0.06 0.05 0.11 -0.04 1.80 1.98 3a12H1 ARG 66 HG2 -0.01 0.06 -0.11 -0.04 1.67 1.57 3a12H1 ARG 66 HG3 0.00 0.00 0.01 -0.04 1.67 1.65 3a12H1 ARG 66 HD2 -0.00 0.00 -0.03 -0.04 3.22 3.15 3a12H1 ARG 66 HD3 -0.01 0.06 -0.02 -0.04 3.22 3.20 3a12H1 TRP 67 H 0.28 0.36 -0.13 -0.55 7.97 7.93 3a12H1 TRP 67 HA -0.10 0.07 0.35 -0.75 4.62 4.18 3a12H1 TRP 67 HB2 -0.13 -0.04 0.05 -0.04 3.23 3.06 3a12H1 TRP 67 HB3 0.08 0.04 0.11 -0.04 3.23 3.42 3a12H1 TRP 67 HD1 -0.24 0.03 0.02 -0.04 7.22 6.98 3a12H1 TRP 67 HE1 -0.00 0.13 -0.12 -0.04 10.20 10.17 3a12H1 TRP 67 HE3 -0.07 0.07 -0.02 -0.04 7.59 7.53 3a12H1 TRP 67 HZ2 -0.19 -0.01 -0.08 -0.04 7.44 7.12 3a12H1 TRP 67 HZ3 -0.46 -0.03 -0.04 -0.04 7.13 6.57 3a12H1 TRP 67 HH2 -1.43 -0.02 -0.05 -0.04 7.19 5.64 3a12H1 ALA 68 H 0.23 0.56 -0.13 -0.55 8.40 8.51 3a12H1 ALA 68 HA -0.74 0.03 0.38 -0.75 4.34 3.25 3a12H1 ALA 68 HB3 0.08 -0.01 0.08 -0.04 1.41 1.52 3a12H1 ASP 69 H -0.06 0.43 -0.26 -0.55 8.40 7.97 3a12H1 ASP 69 HA -0.09 -0.01 0.35 -0.75 4.63 4.13 3a12H1 ASP 69 HB2 -0.01 -0.02 0.11 -0.04 2.71 2.75 3a12H1 ASP 69 HB3 -0.03 0.13 0.14 -0.04 2.70 2.90 3a12H1 LEU 70 H -0.23 0.31 -0.33 -0.55 8.37 7.57 3a12H1 LEU 70 HA -0.32 0.09 0.72 -0.75 4.35 4.09 3a12H1 LEU 70 HB2 -0.21 0.02 0.05 -0.04 1.64 1.45 3a12H1 LEU 70 HB3 -0.28 -0.03 0.13 -0.04 1.64 1.42 3a12H1 LEU 70 HG -0.16 0.22 -0.00 -0.04 1.64 1.65 3a12H1 LEU 70 HD13 -0.13 -0.03 -0.03 -0.04 0.93 0.69 3a12H1 LEU 70 HD23 -0.48 -0.00 -0.21 -0.04 0.89 0.15 3a12H1 SER 71 H -0.39 0.28 -0.24 -0.55 8.46 7.56 3a12H1 SER 71 HA -0.16 -0.06 0.54 -0.75 4.49 4.06 3a12H1 SER 71 HB2 -0.46 0.09 0.12 -0.04 3.95 3.65 3a12H1 SER 71 HB3 -0.26 -0.01 0.04 -0.04 3.93 3.65 3a12H1 ALA 72 H 0.03 -0.01 0.21 -0.55 8.40 8.09 3a12H1 ALA 72 HA -0.25 0.26 0.71 -0.75 4.34 4.30 3a12H1 ALA 72 HB3 -0.43 -0.01 0.04 -0.04 1.41 0.97 3a12H1 LYS 73 H -0.26 0.40 0.30 -0.55 8.42 8.31 3a12H1 LYS 73 HA -0.09 0.37 0.99 -0.75 4.32 4.83 3a12H1 LYS 73 HB2 -0.24 -0.12 0.05 -0.04 1.87 1.52 3a12H1 LYS 73 HB3 -0.18 -0.00 -0.07 -0.04 1.79 1.50 3a12H1 LYS 73 HG2 -0.35 0.23 -0.71 -0.04 1.46 0.59 3a12H1 LYS 73 HG3 -0.54 0.02 -0.12 -0.04 1.46 0.78 3a12H1 LYS 73 HD2 -0.99 -0.11 -0.09 -0.04 1.69 0.46 3a12H1 LYS 73 HD3 -0.39 -0.01 -0.11 -0.04 1.68 1.13 3a12H1 LYS 73 HE2 -0.39 0.22 -0.11 -0.04 2.99 2.67 3a12H1 LYS 73 HE3 -0.60 -0.06 -0.07 -0.04 2.99 2.22 3a12H1 ALA 74 H 0.03 0.82 0.33 -0.55 8.40 9.03 3a12H1 ALA 74 HA -0.04 0.15 0.88 -0.75 4.34 4.56 3a12H1 ALA 74 HB3 -0.01 -0.02 0.02 -0.04 1.41 1.36 3a12H1 TYR 75 H -0.22 0.50 0.38 -0.55 8.29 8.40 3a12H1 TYR 75 HA 0.18 0.17 0.82 -0.75 4.56 4.98 3a12H1 TYR 75 HB2 0.17 0.13 0.11 -0.04 3.06 3.44 3a12H1 TYR 75 HB3 0.15 -0.05 -0.22 -0.04 2.98 2.82 3a12H1 TYR 75 HD2 0.07 0.10 -0.07 -0.04 7.15 7.21 3a12H1 TYR 75 HE2 0.04 -0.04 -0.25 -0.04 6.85 6.56 3a12H1 ASP 76 H -0.65 0.21 0.29 -0.55 8.40 7.71 3a12H1 ASP 76 HA 0.09 0.22 1.03 -0.75 4.63 5.21 3a12H1 ASP 76 HB2 -0.48 0.07 -0.10 -0.04 2.71 2.16 3a12H1 ASP 76 HB3 -0.43 -0.11 0.12 -0.04 2.70 2.24 3a12H1 PHE 77 H 0.33 0.25 0.17 -0.55 8.34 8.54 3a12H1 PHE 77 HA 0.14 0.30 1.05 -0.75 4.62 5.36 3a12H1 PHE 77 HB2 0.12 0.00 0.08 -0.04 3.15 3.31 3a12H1 PHE 77 HB3 0.22 -0.05 -0.07 -0.04 3.06 3.13 3a12H1 PHE 77 HD2 -0.11 -0.01 -0.24 -0.04 7.28 6.88 3a12H1 PHE 77 HE2 -0.08 0.06 -0.35 -0.04 7.38 6.97 3a12H1 PHE 77 HZ -0.05 0.02 -0.16 -0.04 7.32 7.10 3a12H1 HIS 78 H 0.37 0.58 0.26 -0.55 8.41 9.07 3a12H1 HIS 78 HA 0.12 0.14 0.97 -0.75 4.63 5.11 3a12H1 HIS 78 HB2 0.01 0.06 -0.06 -0.04 3.26 3.23 3a12H1 HIS 78 HB3 -0.01 0.03 0.17 -0.04 3.20 3.34 3a12H1 HIS 78 HD2 -0.17 -0.14 -0.17 -0.04 6.97 6.45 3a12H1 HIS 78 HE1 -0.10 -0.01 -0.00 -0.04 7.75 7.59 3a12H1 ASP 79 H -0.47 0.19 0.14 -0.55 8.40 7.72 3a12H1 ASP 79 HA -1.61 0.04 0.60 -0.75 4.63 2.90 3a12H1 ASP 79 HB2 -1.25 0.02 0.13 -0.04 2.71 1.57 3a12H1 ASP 79 HB3 -0.67 0.07 0.18 -0.04 2.70 2.24 3a12H1 MET 80 H -0.55 0.55 0.53 -0.55 8.47 8.46 3a12H1 MET 80 HA -0.21 0.16 0.65 -0.75 4.52 4.36 3a12H1 MET 80 HB2 -0.07 0.10 0.10 -0.04 2.15 2.24 3a12H1 MET 80 HB3 -0.02 -0.01 0.07 -0.04 2.03 2.03 3a12H1 MET 80 HG2 -0.01 -0.04 0.02 -0.04 2.63 2.56 3a12H1 MET 80 HG3 0.06 -0.01 -0.13 -0.04 2.56 2.44 3a12H1 MET 80 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.05 3a12H1 GLY 81 H -0.49 0.01 -0.07 -0.55 8.43 7.33 3a12H1 GLY 81 HA2 -0.23 -0.02 0.28 -0.51 4.01 3.52 3a12H1 GLY 81 HA3 -0.17 0.16 0.37 -0.51 4.01 3.86 3a12H1 ASP 82 H -0.11 -0.06 -0.02 -0.55 8.40 7.66 3a12H1 ASP 82 HA -0.01 0.25 0.81 -0.75 4.63 4.93 3a12H1 ASP 82 HB2 0.06 0.02 0.13 -0.04 2.71 2.89 3a12H1 ASP 82 HB3 0.03 0.13 -0.18 -0.04 2.70 2.64 3a12H1 GLY 83 H -0.02 0.02 0.07 -0.55 8.43 7.95 3a12H1 GLY 83 HA2 0.13 0.01 0.36 -0.51 4.01 4.01 3a12H1 GLY 83 HA3 0.07 0.26 0.85 -0.51 4.01 4.69 3a12H1 SER 84 H 0.07 -0.08 -0.14 -0.55 8.46 7.77 3a12H1 SER 84 HA 0.38 0.46 1.21 -0.75 4.49 5.78 3a12H1 SER 84 HB2 0.30 0.08 -0.23 -0.04 3.95 4.07 3a12H1 SER 84 HB3 0.31 0.03 -0.21 -0.04 3.93 4.02 3a12H1 TRP 85 H 0.45 0.78 0.38 -0.55 7.97 9.04 3a12H1 TRP 85 HA 0.05 0.10 1.12 -0.75 4.62 5.14 3a12H1 TRP 85 HB2 0.10 0.01 0.08 -0.04 3.23 3.38 3a12H1 TRP 85 HB3 0.10 0.04 -0.08 -0.04 3.23 3.25 3a12H1 TRP 85 HD1 0.08 0.15 -0.24 -0.04 7.22 7.16 3a12H1 TRP 85 HE1 0.05 0.04 -0.10 -0.04 10.20 10.14 3a12H1 TRP 85 HE3 0.14 0.02 -0.35 -0.04 7.59 7.35 3a12H1 TRP 85 HZ2 0.01 0.02 -0.00 -0.04 7.44 7.43 3a12H1 TRP 85 HZ3 0.03 0.07 -0.10 -0.04 7.13 7.09 3a12H1 TRP 85 HH2 -0.01 0.04 -0.01 -0.04 7.19 7.18 3a12H1 ILE 86 H 0.18 0.43 0.33 -0.55 8.25 8.64 3a12H1 ILE 86 HA 0.13 0.25 1.04 -0.75 4.18 4.84 3a12H1 ILE 86 HB 0.05 -0.07 0.19 -0.04 1.89 2.02 3a12H1 ILE 86 HG12 0.07 -0.05 0.09 -0.04 1.49 1.56 3a12H1 ILE 86 HG13 -0.27 0.05 -0.02 -0.04 1.21 0.93 3a12H1 ILE 86 HG23 -0.05 0.11 -0.06 -0.04 0.93 0.89 3a12H1 ILE 86 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.76 3a12H1 VAL 87 H 0.08 0.86 0.47 -0.55 8.24 9.11 3a12H1 VAL 87 HA -0.25 0.39 1.22 -0.75 4.13 4.74 3a12H1 VAL 87 HB -0.03 -0.02 0.14 -0.04 2.12 2.17 3a12H1 VAL 87 HG13 -0.54 -0.00 -0.13 -0.04 0.97 0.25 3a12H1 VAL 87 HG23 -0.10 -0.01 -0.16 -0.04 0.95 0.64 3a12H1 ARG 88 H -0.40 0.48 0.37 -0.55 8.46 8.36 3a12H1 ARG 88 HA -0.07 0.26 1.03 -0.75 4.34 4.81 3a12H1 ARG 88 HB2 -0.82 -0.09 0.17 -0.04 1.90 1.12 3a12H1 ARG 88 HB3 -0.22 0.04 -0.05 -0.04 1.80 1.53 3a12H1 ARG 88 HG2 -0.06 0.02 -0.13 -0.04 1.67 1.46 3a12H1 ARG 88 HG3 -0.15 -0.02 -0.18 -0.04 1.67 1.28 3a12H1 ARG 88 HD2 -0.13 -0.02 -0.07 -0.04 3.22 2.95 3a12H1 ARG 88 HD3 0.03 0.00 -0.13 -0.04 3.22 3.08 3a12H1 ILE 89 H 0.11 0.63 0.36 -0.55 8.25 8.81 3a12H1 ILE 89 HA 0.09 0.29 1.13 -0.75 4.18 4.93 3a12H1 ILE 89 HB 0.27 -0.01 0.09 -0.04 1.89 2.20 3a12H1 ILE 89 HG12 -0.04 -0.03 -0.24 -0.04 1.49 1.14 3a12H1 ILE 89 HG13 0.18 0.05 -0.28 -0.04 1.21 1.11 3a12H1 ILE 89 HG23 -0.28 0.01 -0.29 -0.04 0.93 0.33 3a12H1 ILE 89 HD13 0.00 -0.01 -0.14 -0.04 0.88 0.69 3a12H1 ALA 90 H 0.07 0.56 0.34 -0.55 8.40 8.81 3a12H1 ALA 90 HA 0.22 0.35 1.12 -0.75 4.34 5.29 3a12H1 ALA 90 HB3 0.09 -0.02 0.00 -0.04 1.41 1.44 3a12H1 TYR 91 H 0.40 0.82 0.38 -0.55 8.29 9.35 3a12H1 TYR 91 HA 0.03 0.24 0.88 -0.75 4.56 4.96 3a12H1 TYR 91 HB2 0.41 -0.12 0.06 -0.04 3.06 3.37 3a12H1 TYR 91 HB3 0.17 0.12 0.02 -0.04 2.98 3.25 3a12H1 TYR 91 HD2 0.15 0.10 -0.08 -0.04 7.15 7.28 3a12H1 TYR 91 HE2 0.14 0.02 -0.16 -0.04 6.85 6.80 3a12H1 PRO 92 HA 0.12 0.13 0.66 -0.51 4.44 4.85 3a12H1 PRO 92 HB2 -0.08 -0.13 0.03 -0.04 2.28 2.06 3a12H1 PRO 92 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 3a12H1 PRO 92 HG2 -0.33 -0.07 0.12 -0.04 2.03 1.70 3a12H1 PRO 92 HG3 -0.19 0.37 0.14 -0.04 2.03 2.30 3a12H1 PRO 92 HD2 -0.07 0.16 0.12 -0.04 3.68 3.85 3a12H1 PRO 92 HD3 -0.10 0.26 0.03 -0.04 3.65 3.81 3a12H1 PHE 93 H 0.21 0.63 0.40 -0.55 8.34 9.02 3a12H1 PHE 93 HA 0.29 0.06 0.27 -0.75 4.62 4.48 3a12H1 PHE 93 HB2 0.07 -0.04 0.06 -0.04 3.15 3.20 3a12H1 PHE 93 HB3 0.11 0.07 0.07 -0.04 3.06 3.26 3a12H1 PHE 93 HD2 0.08 0.03 -0.16 -0.04 7.28 7.20 3a12H1 PHE 93 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 3a12H1 PHE 93 HZ -0.04 -0.01 -0.01 -0.04 7.32 7.22 3a12H1 HIS 94 H -0.28 0.08 -0.26 -0.55 8.41 7.40 3a12H1 HIS 94 HA 0.06 0.20 0.55 -0.75 4.63 4.69 3a12H1 HIS 94 HB2 -0.13 0.01 0.13 -0.04 3.26 3.24 3a12H1 HIS 94 HB3 -0.56 -0.05 0.05 -0.04 3.20 2.60 3a12H1 HIS 94 HD2 -0.13 -0.03 -0.05 -0.04 6.97 6.71 3a12H1 HIS 94 HE1 -0.21 0.06 -0.02 -0.04 7.75 7.55 3a12H1 ALA 95 H -0.34 0.54 -0.43 -0.55 8.40 7.61 3a12H1 ALA 95 HA -0.41 0.04 0.67 -0.75 4.34 3.89 3a12H1 ALA 95 HB3 -0.67 0.01 0.11 -0.04 1.41 0.82 3a12H1 PHE 96 H -0.02 0.35 -0.19 -0.55 8.34 7.93 3a12H1 PHE 96 HA -0.03 0.14 0.74 -0.75 4.62 4.73 3a12H1 PHE 96 HB2 -0.01 0.06 -0.03 -0.04 3.15 3.13 3a12H1 PHE 96 HB3 -0.05 -0.03 -0.02 -0.04 3.06 2.93 3a12H1 PHE 96 HD2 -0.01 0.04 -0.03 -0.04 7.28 7.23 3a12H1 PHE 96 HE2 -0.02 0.01 -0.07 -0.04 7.38 7.25 3a12H1 PHE 96 HZ -0.31 0.01 -0.03 -0.04 7.32 6.95 3a12H1 GLU 97 H 0.12 0.09 0.09 -0.55 8.60 8.35 3a12H1 GLU 97 HA 0.05 0.07 0.57 -0.75 4.29 4.22 3a12H1 GLU 97 HB2 0.03 0.01 0.08 -0.04 2.09 2.18 3a12H1 GLU 97 HB3 0.04 -0.07 0.08 -0.04 1.99 2.00 3a12H1 GLU 97 HG2 -0.00 0.27 -0.35 -0.04 2.34 2.21 3a12H1 GLU 97 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 3a12H1 GLU 98 H 0.03 0.10 0.13 -0.55 8.60 8.31 3a12H1 GLU 98 HA -0.04 0.03 0.36 -0.75 4.29 3.90 3a12H1 GLU 98 HB2 -0.03 -0.02 0.07 -0.04 2.09 2.08 3a12H1 GLU 98 HB3 -0.06 0.05 0.02 -0.04 1.99 1.95 3a12H1 GLU 98 HG2 0.03 0.04 0.02 -0.04 2.34 2.39 3a12H1 GLU 98 HG3 0.04 -0.01 0.11 -0.04 2.34 2.44 3a12H1 ALA 99 H -0.17 0.13 0.14 -0.55 8.40 7.95 3a12H1 ALA 99 HA -0.31 0.03 0.33 -0.75 4.34 3.63 3a12H1 ALA 99 HB3 -0.15 0.05 -0.01 -0.04 1.41 1.25 3a12H1 ASN 100 H -0.12 0.24 -0.32 -0.55 8.53 7.79 3a12H1 ASN 100 HA -0.05 0.19 0.82 -0.75 4.76 4.96 3a12H1 ASN 100 HB2 -0.02 0.17 -0.16 -0.04 2.88 2.82 3a12H1 ASN 100 HB3 -0.02 0.06 0.05 -0.04 2.79 2.84 3a12H1 ASN 100 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.99 3a12H1 ASN 100 HD22 0.01 0.06 -0.00 -0.04 7.74 7.77 3a12H1 LEU 101 H -0.05 0.26 -0.08 -0.55 8.37 7.96 3a12H1 LEU 101 HA -0.07 0.08 0.40 -0.75 4.35 4.00 3a12H1 LEU 101 HB2 0.16 0.08 0.05 -0.04 1.64 1.89 3a12H1 LEU 101 HB3 0.09 0.05 0.07 -0.04 1.64 1.81 3a12H1 LEU 101 HG -0.29 -0.06 -0.21 -0.04 1.64 1.05 3a12H1 LEU 101 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 3a12H1 LEU 101 HD23 0.11 0.02 -0.06 -0.04 0.89 0.92 3a12H1 PRO 102 HA -0.09 0.05 0.36 -0.51 4.44 4.25 3a12H1 PRO 102 HB2 0.04 0.06 -0.04 -0.04 2.28 2.30 3a12H1 PRO 102 HB3 0.08 0.00 0.00 -0.04 2.02 2.07 3a12H1 PRO 102 HG2 0.09 0.11 -0.01 -0.04 2.03 2.18 3a12H1 PRO 102 HG3 0.18 0.00 -0.18 -0.04 2.03 2.00 3a12H1 PRO 102 HD2 0.02 0.09 -0.00 -0.04 3.68 3.75 3a12H1 PRO 102 HD3 0.08 0.13 0.09 -0.04 3.65 3.91 3a12H1 GLY 103 H -0.02 0.16 -0.50 -0.55 8.43 7.53 3a12H1 GLY 103 HA2 0.01 0.05 0.35 -0.51 4.01 3.91 3a12H1 GLY 103 HA3 0.01 0.08 0.26 -0.51 4.01 3.85 3a12H1 LEU 104 H -0.10 0.40 -0.06 -0.55 8.37 8.06 3a12H1 LEU 104 HA -0.20 0.10 0.55 -0.75 4.35 4.05 3a12H1 LEU 104 HB2 -0.37 0.04 0.07 -0.04 1.64 1.34 3a12H1 LEU 104 HB3 -0.23 0.04 0.14 -0.04 1.64 1.55 3a12H1 LEU 104 HG -0.93 0.00 0.02 -0.04 1.64 0.69 3a12H1 LEU 104 HD13 -0.55 0.00 -0.05 -0.04 0.93 0.29 3a12H1 LEU 104 HD23 -0.16 -0.01 -0.38 -0.04 0.89 0.29 3a12H1 LEU 105 H -0.18 0.60 -0.11 -0.55 8.37 8.13 3a12H1 LEU 105 HA -0.18 -0.00 0.39 -0.75 4.35 3.80 3a12H1 LEU 105 HB2 -0.27 0.11 0.09 -0.04 1.64 1.53 3a12H1 LEU 105 HB3 -0.27 -0.01 -0.05 -0.04 1.64 1.27 3a12H1 LEU 105 HG -0.44 0.07 -0.02 -0.04 1.64 1.20 3a12H1 LEU 105 HD13 -1.53 -0.03 -0.11 -0.04 0.93 -0.78 3a12H1 LEU 105 HD23 -0.41 -0.00 -0.06 -0.04 0.89 0.37 3a12H1 ALA 106 H -0.05 0.33 -0.41 -0.55 8.40 7.72 3a12H1 ALA 106 HA 0.01 -0.01 0.32 -0.75 4.34 3.91 3a12H1 ALA 106 HB3 0.02 0.05 0.07 -0.04 1.41 1.51 3a12H1 SER 107 H 0.01 0.28 -0.37 -0.55 8.46 7.82 3a12H1 SER 107 HA 0.05 0.09 0.71 -0.75 4.49 4.58 3a12H1 SER 107 HB2 0.15 0.03 0.24 -0.04 3.95 4.33 3a12H1 SER 107 HB3 0.10 0.18 0.08 -0.04 3.93 4.25 3a12H1 ILE 108 H -0.09 0.45 0.08 -0.55 8.25 8.14 3a12H1 ILE 108 HA 0.02 0.15 0.39 -0.75 4.18 3.99 3a12H1 ILE 108 HB -0.15 -0.01 -0.00 -0.04 1.89 1.69 3a12H1 ILE 108 HG12 -0.56 0.09 -0.09 -0.04 1.49 0.90 3a12H1 ILE 108 HG13 -0.35 0.10 0.05 -0.04 1.21 0.97 3a12H1 ILE 108 HG23 0.02 -0.02 0.01 -0.04 0.93 0.90 3a12H1 ILE 108 HD13 -0.57 -0.02 -0.08 -0.04 0.88 0.16 3a12H1 ALA 109 H -0.01 0.54 -0.24 -0.55 8.40 8.15 3a12H1 ALA 109 HA 0.11 0.13 0.68 -0.75 4.34 4.51 3a12H1 ALA 109 HB3 0.13 -0.02 0.06 -0.04 1.41 1.54 3a12H1 GLY 110 H 0.01 0.19 -0.33 -0.55 8.43 7.75 3a12H1 GLY 110 HA2 0.11 0.14 0.67 -0.51 4.01 4.41 3a12H1 GLY 110 HA3 0.05 0.26 0.40 -0.51 4.01 4.21 3a12H1 ASN 111 H 0.04 0.30 0.16 -0.55 8.53 8.48 3a12H1 ASN 111 HA 0.07 0.05 0.38 -0.75 4.76 4.50 3a12H1 ASN 111 HB2 0.01 0.13 0.09 -0.04 2.88 3.07 3a12H1 ASN 111 HB3 0.03 -0.04 0.01 -0.04 2.79 2.74 3a12H1 ASN 111 HD21 0.05 -0.02 0.04 -0.04 7.03 7.07 3a12H1 ASN 111 HD22 0.05 0.04 0.05 -0.04 7.74 7.84 3a12H1 ILE 112 H -0.09 0.16 -0.47 -0.55 8.25 7.30 3a12H1 ILE 112 HA -0.12 -0.00 0.08 -0.75 4.18 3.39 3a12H1 ILE 112 HB -0.37 -0.03 -0.05 -0.04 1.89 1.39 3a12H1 ILE 112 HG12 -0.25 -0.10 -0.22 -0.04 1.49 0.89 3a12H1 ILE 112 HG13 -0.75 0.02 -0.26 -0.04 1.21 0.19 3a12H1 ILE 112 HG23 -0.18 0.05 -0.07 -0.04 0.93 0.69 3a12H1 ILE 112 HD13 -0.40 0.07 -0.13 -0.04 0.88 0.39 3a12H1 PHE 113 H 0.01 0.35 -0.49 -0.55 8.34 7.66 3a12H1 PHE 113 HA 0.03 0.05 0.36 -0.75 4.62 4.30 3a12H1 PHE 113 HB2 0.03 0.08 -0.01 -0.04 3.15 3.21 3a12H1 PHE 113 HB3 0.05 -0.03 0.06 -0.04 3.06 3.09 3a12H1 PHE 113 HD2 -0.15 0.15 0.01 -0.04 7.28 7.25 3a12H1 PHE 113 HE2 -0.01 0.10 0.05 -0.04 7.38 7.48 3a12H1 PHE 113 HZ 0.05 -0.05 0.01 -0.04 7.32 7.29 3a12H1 GLY 114 H 0.11 0.52 -0.30 -0.55 8.43 8.21 3a12H1 GLY 114 HA2 0.13 0.16 0.64 -0.51 4.01 4.44 3a12H1 GLY 114 HA3 0.09 -0.04 0.25 -0.51 4.01 3.80 3a12H1 MET 115 H 0.01 0.30 -0.24 -0.55 8.47 7.99 3a12H1 MET 115 HA -0.02 -0.03 0.41 -0.75 4.52 4.13 3a12H1 MET 115 HB2 -0.08 0.17 0.06 -0.04 2.15 2.26 3a12H1 MET 115 HB3 -0.09 -0.19 -0.06 -0.04 2.03 1.64 3a12H1 MET 115 HG2 -0.07 0.04 -0.05 -0.04 2.63 2.50 3a12H1 MET 115 HG3 -0.15 0.01 -0.09 -0.04 2.56 2.29 3a12H1 MET 115 HE3 -0.02 -0.03 -0.02 -0.04 2.10 1.99 3a12H1 LYS 116 H -0.03 0.08 0.19 -0.55 8.42 8.11 3a12H1 LYS 116 HA -0.01 0.21 0.49 -0.75 4.32 4.25 3a12H1 LYS 116 HB2 -0.04 -0.08 0.15 -0.04 1.87 1.87 3a12H1 LYS 116 HB3 -0.02 0.00 -0.00 -0.04 1.79 1.73 3a12H1 LYS 116 HG2 -0.00 0.02 0.06 -0.04 1.46 1.50 3a12H1 LYS 116 HG3 -0.01 0.08 0.09 -0.04 1.46 1.57 3a12H1 LYS 116 HD2 -0.03 -0.02 0.05 -0.04 1.69 1.64 3a12H1 LYS 116 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 3a12H1 LYS 116 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 3a12H1 LYS 116 HE3 -0.01 0.04 0.03 -0.04 2.99 3.00 3a12H1 ARG 117 H -0.14 0.03 -0.16 -0.55 8.46 7.64 3a12H1 ARG 117 HA -0.45 0.03 0.27 -0.75 4.34 3.44 3a12H1 ARG 117 HB2 -0.22 0.01 -0.02 -0.04 1.90 1.63 3a12H1 ARG 117 HB3 -0.33 -0.05 -0.04 -0.04 1.80 1.34 3a12H1 ARG 117 HG2 -0.86 0.01 -0.01 -0.04 1.67 0.77 3a12H1 ARG 117 HG3 -0.19 -0.01 0.01 -0.04 1.67 1.44 3a12H1 ARG 117 HD2 -0.14 0.06 -0.03 -0.04 3.22 3.06 3a12H1 ARG 117 HD3 -0.37 -0.08 -0.14 -0.04 3.22 2.59 3a12H1 VAL 118 H -0.06 0.33 -0.65 -0.55 8.24 7.31 3a12H1 VAL 118 HA -0.00 0.06 1.07 -0.75 4.13 4.51 3a12H1 VAL 118 HB 0.06 -0.01 -0.15 -0.04 2.12 1.98 3a12H1 VAL 118 HG13 -0.07 -0.05 -0.18 -0.04 0.97 0.63 3a12H1 VAL 118 HG23 0.01 0.01 -0.12 -0.04 0.95 0.82 3a12H1 LYS 119 H 0.06 0.75 0.18 -0.55 8.42 8.85 3a12H1 LYS 119 HA 0.03 0.12 0.69 -0.75 4.32 4.40 3a12H1 LYS 119 HB2 0.05 -0.11 -0.02 -0.04 1.87 1.75 3a12H1 LYS 119 HB3 0.06 0.14 -0.09 -0.04 1.79 1.87 3a12H1 LYS 119 HG2 0.02 -0.01 -0.14 -0.04 1.46 1.29 3a12H1 LYS 119 HG3 0.01 -0.04 0.08 -0.04 1.46 1.48 3a12H1 LYS 119 HD2 0.03 -0.07 0.02 -0.04 1.69 1.62 3a12H1 LYS 119 HD3 0.03 0.05 -0.04 -0.04 1.68 1.68 3a12H1 LYS 119 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 3a12H1 LYS 119 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 3a12H1 GLY 120 H 0.13 0.24 0.12 -0.55 8.43 8.37 3a12H1 GLY 120 HA2 0.31 0.05 0.49 -0.51 4.01 4.36 3a12H1 GLY 120 HA3 0.23 0.07 0.37 -0.51 4.01 4.17 3a12H1 LEU 121 H 0.82 0.19 0.21 -0.55 8.37 9.03 3a12H1 LEU 121 HA 0.19 0.22 0.95 -0.75 4.35 4.96 3a12H1 LEU 121 HB2 0.05 -0.00 -0.13 -0.04 1.64 1.52 3a12H1 LEU 121 HB3 0.14 0.00 0.12 -0.04 1.64 1.87 3a12H1 LEU 121 HG -0.01 -0.01 -0.32 -0.04 1.64 1.26 3a12H1 LEU 121 HD13 -0.24 0.00 -0.10 -0.04 0.93 0.55 3a12H1 LEU 121 HD23 -0.59 0.00 -0.26 -0.04 0.89 0.00 3a12H1 ARG 122 H 0.26 0.57 0.17 -0.55 8.46 8.91 3a12H1 ARG 122 HA 0.29 0.36 1.10 -0.75 4.34 5.33 3a12H1 ARG 122 HB2 0.18 -0.07 -0.52 -0.04 1.90 1.45 3a12H1 ARG 122 HB3 0.18 0.04 -0.14 -0.04 1.80 1.83 3a12H1 ARG 122 HG2 0.11 -0.10 -0.42 -0.04 1.67 1.22 3a12H1 ARG 122 HG3 0.14 0.09 -0.54 -0.04 1.67 1.32 3a12H1 ARG 122 HD2 0.10 0.03 -0.54 -0.04 3.22 2.77 3a12H1 ARG 122 HD3 0.08 0.02 -0.44 -0.04 3.22 2.84 3a12H1 LEU 123 H 0.32 0.65 0.31 -0.55 8.37 9.09 3a12H1 LEU 123 HA -0.18 0.16 0.79 -0.75 4.35 4.37 3a12H1 LEU 123 HB2 0.15 0.09 0.12 -0.04 1.64 1.95 3a12H1 LEU 123 HB3 0.17 -0.08 0.30 -0.04 1.64 1.99 3a12H1 LEU 123 HG -0.08 -0.11 -0.25 -0.04 1.64 1.15 3a12H1 LEU 123 HD13 -0.60 0.07 0.03 -0.04 0.93 0.38 3a12H1 LEU 123 HD23 -0.02 0.01 -0.08 -0.04 0.89 0.76 3a12H1 GLU 124 H -0.06 0.87 0.50 -0.55 8.60 9.37 3a12H1 GLU 124 HA 0.07 -0.02 0.59 -0.75 4.29 4.17 3a12H1 GLU 124 HB2 0.06 0.14 0.06 -0.04 2.09 2.31 3a12H1 GLU 124 HB3 0.07 -0.10 -0.01 -0.04 1.99 1.90 3a12H1 GLU 124 HG2 0.13 0.08 -0.10 -0.04 2.34 2.41 3a12H1 GLU 124 HG3 0.25 0.00 -0.14 -0.04 2.34 2.41 3a12H1 ASP 125 H -0.05 0.38 0.33 -0.55 8.40 8.52 3a12H1 ASP 125 HA 0.19 0.09 0.62 -0.75 4.63 4.77 3a12H1 ASP 125 HB2 0.15 0.16 -0.17 -0.04 2.71 2.81 3a12H1 ASP 125 HB3 0.09 -0.03 0.02 -0.04 2.70 2.74 3a12H1 LEU 126 H -0.01 0.28 0.08 -0.55 8.37 8.17 3a12H1 LEU 126 HA -0.07 0.25 0.88 -0.75 4.35 4.66 3a12H1 LEU 126 HB2 -0.20 -0.06 -0.14 -0.04 1.64 1.20 3a12H1 LEU 126 HB3 -0.43 -0.00 0.09 -0.04 1.64 1.26 3a12H1 LEU 126 HG -0.40 0.02 -0.17 -0.04 1.64 1.05 3a12H1 LEU 126 HD13 -0.08 0.04 -0.04 -0.04 0.93 0.81 3a12H1 LEU 126 HD23 -0.22 -0.01 -0.11 -0.04 0.89 0.51 3a12H1 TYR 127 H 0.14 0.81 0.30 -0.55 8.29 9.00 3a12H1 TYR 127 HA -0.09 0.16 0.90 -0.75 4.56 4.78 3a12H1 TYR 127 HB2 0.05 -0.02 0.03 -0.04 3.06 3.08 3a12H1 TYR 127 HB3 0.09 -0.09 0.20 -0.04 2.98 3.14 3a12H1 TYR 127 HD2 0.08 0.01 -0.04 -0.04 7.15 7.16 3a12H1 TYR 127 HE2 0.05 0.01 0.02 -0.04 6.85 6.89 3a12H1 PHE 128 H -0.49 0.25 0.17 -0.55 8.34 7.72 3a12H1 PHE 128 HA -0.25 0.18 0.98 -0.75 4.62 4.77 3a12H1 PHE 128 HB2 -0.30 0.04 0.10 -0.04 3.15 2.95 3a12H1 PHE 128 HB3 -0.19 -0.01 -0.06 -0.04 3.06 2.76 3a12H1 PHE 128 HD2 -0.14 0.12 -0.15 -0.04 7.28 7.08 3a12H1 PHE 128 HE2 -0.16 -0.01 -0.12 -0.04 7.38 7.05 3a12H1 PHE 128 HZ -0.18 -0.05 -0.11 -0.04 7.32 6.95 3a12H1 PRO 129 HA -0.08 0.21 0.62 -0.51 4.44 4.68 3a12H1 PRO 129 HB2 0.00 -0.02 -0.03 -0.04 2.28 2.20 3a12H1 PRO 129 HB3 0.18 0.11 -0.19 -0.04 2.02 2.07 3a12H1 PRO 129 HG2 -0.05 -0.14 -0.07 -0.04 2.03 1.73 3a12H1 PRO 129 HG3 0.18 0.02 -0.42 -0.04 2.03 1.77 3a12H1 PRO 129 HD2 0.00 0.03 0.18 -0.04 3.68 3.85 3a12H1 PRO 129 HD3 0.13 0.43 -0.04 -0.04 3.65 4.13 3a12H1 GLU 130 H -0.00 0.20 0.22 -0.55 8.60 8.47 3a12H1 GLU 130 HA -0.14 0.13 0.30 -0.75 4.29 3.83 3a12H1 GLU 130 HB2 -0.21 0.03 0.15 -0.04 2.09 2.02 3a12H1 GLU 130 HB3 -0.21 -0.02 0.12 -0.04 1.99 1.84 3a12H1 GLU 130 HG2 -0.51 0.01 -0.15 -0.04 2.34 1.65 3a12H1 GLU 130 HG3 -1.76 0.02 0.02 -0.04 2.34 0.58 3a12H1 LYS 131 H -0.19 0.12 -0.30 -0.55 8.42 7.49 3a12H1 LYS 131 HA -0.23 0.07 0.33 -0.75 4.32 3.74 3a12H1 LYS 131 HB2 -0.40 0.01 0.08 -0.04 1.87 1.53 3a12H1 LYS 131 HB3 -0.47 0.00 -0.01 -0.04 1.79 1.27 3a12H1 LYS 131 HG2 -0.36 0.01 -0.16 -0.04 1.46 0.92 3a12H1 LYS 131 HG3 -0.31 0.00 0.02 -0.04 1.46 1.14 3a12H1 LYS 131 HD2 -1.02 -0.00 -0.00 -0.04 1.69 0.62 3a12H1 LYS 131 HD3 -1.56 0.00 -0.06 -0.04 1.68 0.02 3a12H1 LYS 131 HE2 -0.24 -0.00 -0.02 -0.04 2.99 2.69 3a12H1 LYS 131 HE3 -0.24 -0.01 -0.03 -0.04 2.99 2.67 3a12H1 LEU 132 H -0.19 0.31 -0.25 -0.55 8.37 7.69 3a12H1 LEU 132 HA -0.22 0.05 0.49 -0.75 4.35 3.92 3a12H1 LEU 132 HB2 -0.31 0.09 0.06 -0.04 1.64 1.44 3a12H1 LEU 132 HB3 -0.54 0.01 -0.09 -0.04 1.64 0.97 3a12H1 LEU 132 HG -0.33 -0.04 -0.02 -0.04 1.64 1.21 3a12H1 LEU 132 HD13 -0.15 -0.01 -0.07 -0.04 0.93 0.67 3a12H1 LEU 132 HD23 -0.82 0.01 -0.03 -0.04 0.89 0.01 3a12H1 ILE 133 H -0.05 0.39 -0.14 -0.55 8.25 7.91 3a12H1 ILE 133 HA 0.19 0.02 0.38 -0.75 4.18 4.01 3a12H1 ILE 133 HB -0.02 0.02 0.07 -0.04 1.89 1.92 3a12H1 ILE 133 HG12 -0.02 0.05 -0.17 -0.04 1.49 1.31 3a12H1 ILE 133 HG13 0.04 0.06 -0.03 -0.04 1.21 1.25 3a12H1 ILE 133 HG23 0.17 -0.01 -0.16 -0.04 0.93 0.89 3a12H1 ILE 133 HD13 -0.13 -0.02 0.04 -0.04 0.88 0.73 3a12H1 ARG 134 H -0.09 0.46 -0.36 -0.55 8.46 7.91 3a12H1 ARG 134 HA 0.00 0.15 0.43 -0.75 4.34 4.16 3a12H1 ARG 134 HB2 -0.13 0.05 0.07 -0.04 1.90 1.85 3a12H1 ARG 134 HB3 -0.08 -0.04 0.12 -0.04 1.80 1.76 3a12H1 ARG 134 HG2 -0.08 0.00 0.00 -0.04 1.67 1.55 3a12H1 ARG 134 HG3 -0.22 0.05 0.01 -0.04 1.67 1.46 3a12H1 ARG 134 HD2 -0.18 -0.03 -0.03 -0.04 3.22 2.94 3a12H1 ARG 134 HD3 -0.11 -0.00 0.01 -0.04 3.22 3.08 3a12H1 GLU 135 H -0.07 0.42 -0.49 -0.55 8.60 7.91 3a12H1 GLU 135 HA -0.15 0.07 0.70 -0.75 4.29 4.16 3a12H1 GLU 135 HB2 -0.33 0.15 0.16 -0.04 2.09 2.03 3a12H1 GLU 135 HB3 -0.37 -0.14 0.17 -0.04 1.99 1.60 3a12H1 GLU 135 HG2 -0.16 -0.03 0.04 -0.04 2.34 2.15 3a12H1 GLU 135 HG3 -0.17 0.21 0.04 -0.04 2.34 2.38 3a12H1 PHE 136 H 0.14 0.43 -0.24 -0.55 8.34 8.12 3a12H1 PHE 136 HA 0.00 0.05 0.84 -0.75 4.62 4.76 3a12H1 PHE 136 HB2 0.03 0.19 0.09 -0.04 3.15 3.42 3a12H1 PHE 136 HB3 0.04 0.26 0.07 -0.04 3.06 3.39 3a12H1 PHE 136 HD2 0.02 0.14 -0.11 -0.04 7.28 7.29 3a12H1 PHE 136 HE2 -0.04 -0.08 -0.11 -0.04 7.38 7.11 3a12H1 PHE 136 HZ 0.02 -0.11 -0.08 -0.04 7.32 7.11 3a12H1 ASP 137 H 0.19 0.11 0.21 -0.55 8.40 8.36 3a12H1 ASP 137 HA 0.06 0.16 0.89 -0.75 4.63 4.98 3a12H1 ASP 137 HB2 0.06 0.06 0.10 -0.04 2.71 2.89 3a12H1 ASP 137 HB3 0.03 0.02 0.03 -0.04 2.70 2.74 3a12H1 GLY 138 H 0.15 0.29 0.12 -0.55 8.43 8.44 3a12H1 GLY 138 HA2 0.05 0.27 0.27 -0.51 4.01 4.09 3a12H1 GLY 138 HA3 0.05 -0.01 0.47 -0.51 4.01 4.01 3a12H1 PRO 139 HA 0.03 0.08 0.36 -0.51 4.44 4.41 3a12H1 PRO 139 HB2 -0.00 -0.01 -0.14 -0.04 2.28 2.09 3a12H1 PRO 139 HB3 0.02 -0.19 -0.04 -0.04 2.02 1.77 3a12H1 PRO 139 HG2 -0.06 0.12 -0.33 -0.04 2.03 1.73 3a12H1 PRO 139 HG3 -0.03 0.16 -0.08 -0.04 2.03 2.04 3a12H1 PRO 139 HD2 -0.02 0.05 0.16 -0.04 3.68 3.82 3a12H1 PRO 139 HD3 -0.02 0.44 0.20 -0.04 3.65 4.23 3a12H1 ALA 140 H 0.06 0.10 0.20 -0.55 8.40 8.21 3a12H1 ALA 140 HA -0.08 0.22 0.59 -0.75 4.34 4.32 3a12H1 ALA 140 HB3 -0.05 0.01 0.08 -0.04 1.41 1.41 3a12H1 PHE 141 H 0.20 -0.13 0.00 -0.55 8.34 7.86 3a12H1 PHE 141 HA -0.02 0.26 0.92 -0.75 4.62 5.03 3a12H1 PHE 141 HB2 -0.04 -0.14 0.12 -0.04 3.15 3.05 3a12H1 PHE 141 HB3 -0.01 -0.04 -0.10 -0.04 3.06 2.87 3a12H1 PHE 141 HD2 -0.03 -0.07 -0.10 -0.04 7.28 7.03 3a12H1 PHE 141 HE2 -0.03 0.04 -0.30 -0.04 7.38 7.04 3a12H1 PHE 141 HZ -0.03 0.19 -0.13 -0.04 7.32 7.31 3a12H1 GLY 142 H 0.13 -0.09 0.08 -0.55 8.43 8.00 3a12H1 GLY 142 HA2 -0.01 0.15 0.46 -0.51 4.01 4.10 3a12H1 GLY 142 HA3 -0.03 0.16 0.51 -0.51 4.01 4.14 3a12H1 ILE 143 H -0.19 0.55 0.14 -0.55 8.25 8.20 3a12H1 ILE 143 HA -0.64 0.03 0.36 -0.75 4.18 3.18 3a12H1 ILE 143 HB -0.29 -0.04 0.11 -0.04 1.89 1.63 3a12H1 ILE 143 HG12 -1.51 -0.05 -0.16 -0.04 1.49 -0.28 3a12H1 ILE 143 HG13 -0.43 0.02 -0.49 -0.04 1.21 0.27 3a12H1 ILE 143 HG23 -0.50 0.01 -0.16 -0.04 0.93 0.24 3a12H1 ILE 143 HD13 -0.31 0.04 -0.05 -0.04 0.88 0.52 3a12H1 GLU 144 H -0.10 0.14 -0.04 -0.55 8.60 8.06 3a12H1 GLU 144 HA -0.03 0.05 0.34 -0.75 4.29 3.90 3a12H1 GLU 144 HB2 -0.04 -0.02 0.13 -0.04 2.09 2.11 3a12H1 GLU 144 HB3 -0.02 0.12 0.09 -0.04 1.99 2.14 3a12H1 GLU 144 HG2 0.01 -0.02 -0.07 -0.04 2.34 2.22 3a12H1 GLU 144 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 3a12H1 GLY 145 H 0.05 0.54 -0.30 -0.55 8.43 8.17 3a12H1 GLY 145 HA2 0.14 0.02 0.34 -0.51 4.01 4.00 3a12H1 GLY 145 HA3 0.27 0.01 0.28 -0.51 4.01 4.06 3a12H1 VAL 146 H 0.14 0.51 -0.33 -0.55 8.24 8.01 3a12H1 VAL 146 HA 0.11 0.06 0.49 -0.75 4.13 4.05 3a12H1 VAL 146 HB 0.41 0.09 0.03 -0.04 2.12 2.62 3a12H1 VAL 146 HG13 0.25 -0.02 -0.19 -0.04 0.97 0.98 3a12H1 VAL 146 HG23 0.14 0.03 -0.11 -0.04 0.95 0.97 3a12H1 ARG 147 H 0.15 0.66 -0.01 -0.55 8.46 8.70 3a12H1 ARG 147 HA 0.17 0.03 0.40 -0.75 4.34 4.19 3a12H1 ARG 147 HB2 0.07 0.04 0.12 -0.04 1.90 2.08 3a12H1 ARG 147 HB3 0.09 -0.00 -0.06 -0.04 1.80 1.78 3a12H1 ARG 147 HG2 0.26 -0.00 0.01 -0.04 1.67 1.90 3a12H1 ARG 147 HG3 0.16 -0.03 0.01 -0.04 1.67 1.77 3a12H1 ARG 147 HD2 0.03 -0.14 -0.01 -0.04 3.22 3.06 3a12H1 ARG 147 HD3 0.09 0.19 0.07 -0.04 3.22 3.53 3a12H1 LYS 148 H 0.09 0.54 -0.20 -0.55 8.42 8.30 3a12H1 LYS 148 HA 0.06 -0.01 0.45 -0.75 4.32 4.06 3a12H1 LYS 148 HB2 0.05 -0.03 0.09 -0.04 1.87 1.94 3a12H1 LYS 148 HB3 0.09 0.12 0.13 -0.04 1.79 2.10 3a12H1 LYS 148 HG2 0.08 0.04 -0.15 -0.04 1.46 1.39 3a12H1 LYS 148 HG3 0.05 -0.04 -0.01 -0.04 1.46 1.42 3a12H1 LYS 148 HD2 0.03 -0.06 -0.01 -0.04 1.69 1.62 3a12H1 LYS 148 HD3 0.04 0.01 -0.02 -0.04 1.68 1.67 3a12H1 LYS 148 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.91 3a12H1 LYS 148 HE3 0.05 0.05 -0.01 -0.04 2.99 3.03 3a12H1 MET 149 H 0.12 0.42 -0.22 -0.55 8.47 8.24 3a12H1 MET 149 HA 0.08 0.01 0.36 -0.75 4.52 4.22 3a12H1 MET 149 HB2 0.09 -0.02 0.13 -0.04 2.15 2.30 3a12H1 MET 149 HB3 0.08 0.05 0.25 -0.04 2.03 2.37 3a12H1 MET 149 HG2 0.09 0.03 -0.39 -0.04 2.63 2.32 3a12H1 MET 149 HG3 0.04 -0.01 -0.03 -0.04 2.56 2.52 3a12H1 MET 149 HE3 0.30 -0.03 -0.15 -0.04 2.10 2.18 3a12H1 LEU 150 H 0.11 0.55 -0.19 -0.55 8.37 8.30 3a12H1 LEU 150 HA 0.07 0.11 0.66 -0.75 4.35 4.44 3a12H1 LEU 150 HB2 0.10 0.02 -0.00 -0.04 1.64 1.72 3a12H1 LEU 150 HB3 0.07 0.01 0.04 -0.04 1.64 1.72 3a12H1 LEU 150 HG 0.14 -0.00 -0.15 -0.04 1.64 1.59 3a12H1 LEU 150 HD13 0.11 -0.04 -0.14 -0.04 0.93 0.82 3a12H1 LEU 150 HD23 0.10 0.03 -0.30 -0.04 0.89 0.67 3a12H1 GLU 151 H 0.07 0.29 -0.49 -0.55 8.60 7.92 3a12H1 GLU 151 HA 0.05 -0.01 0.33 -0.75 4.29 3.91 3a12H1 GLU 151 HB2 0.04 0.11 -0.07 -0.04 2.09 2.12 3a12H1 GLU 151 HB3 0.04 -0.12 0.24 -0.04 1.99 2.10 3a12H1 GLU 151 HG2 0.04 -0.10 0.06 -0.04 2.34 2.30 3a12H1 GLU 151 HG3 0.05 0.26 -0.06 -0.04 2.34 2.55 3a12H1 ILE 152 H 0.08 0.48 -0.09 -0.55 8.25 8.17 3a12H1 ILE 152 HA 0.05 0.09 0.85 -0.75 4.18 4.42 3a12H1 ILE 152 HB 0.09 -0.03 0.03 -0.04 1.89 1.94 3a12H1 ILE 152 HG12 0.04 -0.00 -0.07 -0.04 1.49 1.42 3a12H1 ILE 152 HG13 0.06 0.26 -0.57 -0.04 1.21 0.92 3a12H1 ILE 152 HG23 0.07 -0.02 -0.23 -0.04 0.93 0.71 3a12H1 ILE 152 HD13 0.06 -0.01 -0.04 -0.04 0.88 0.84 3a12H1 LYS 153 H 0.04 0.12 0.05 -0.55 8.42 8.08 3a12H1 LYS 153 HA 0.05 0.11 0.15 -0.75 4.32 3.87 3a12H1 ASP 154 H 0.04 -0.09 0.02 -0.55 8.40 7.83 3a12H1 ASP 154 HA 0.04 0.26 0.94 -0.75 4.63 5.12 3a12H1 ASP 154 HB2 0.02 -0.05 0.06 -0.04 2.71 2.70 3a12H1 ASP 154 HB3 0.02 0.01 -0.04 -0.04 2.70 2.64 3a12H1 ARG 155 H 0.03 -0.11 0.08 -0.55 8.46 7.91 3a12H1 ARG 155 HA 0.02 0.05 0.36 -0.75 4.34 4.02 3a12H1 ARG 155 HB2 0.00 0.06 0.13 -0.04 1.90 2.05 3a12H1 ARG 155 HB3 0.01 -0.08 0.11 -0.04 1.80 1.80 3a12H1 ARG 155 HG2 0.03 -0.17 0.04 -0.04 1.67 1.53 3a12H1 ARG 155 HG3 0.04 0.14 -0.22 -0.04 1.67 1.59 3a12H1 ARG 155 HD2 0.01 0.05 -0.00 -0.04 3.22 3.24 3a12H1 ARG 155 HD3 0.01 -0.06 0.01 -0.04 3.22 3.14 3a12H1 PRO 156 HA 0.06 0.26 0.72 -0.51 4.44 4.97 3a12H1 PRO 156 HB2 0.00 -0.08 -0.09 -0.04 2.28 2.07 3a12H1 PRO 156 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 3a12H1 PRO 156 HG2 -0.02 -0.07 0.05 -0.04 2.03 1.95 3a12H1 PRO 156 HG3 0.01 0.06 0.13 -0.04 2.03 2.19 3a12H1 PRO 156 HD2 -0.01 0.02 0.20 -0.04 3.68 3.85 3a12H1 PRO 156 HD3 0.01 0.08 0.23 -0.04 3.65 3.93 3a12H1 ILE 157 H -0.09 0.37 0.32 -0.55 8.25 8.30 3a12H1 ILE 157 HA 0.03 0.15 0.63 -0.75 4.18 4.24 3a12H1 ILE 157 HB -0.14 -0.16 0.05 -0.04 1.89 1.60 3a12H1 ILE 157 HG12 -0.31 0.09 0.04 -0.04 1.49 1.27 3a12H1 ILE 157 HG13 -0.44 -0.06 -0.10 -0.04 1.21 0.57 3a12H1 ILE 157 HG23 0.09 0.01 -0.12 -0.04 0.93 0.87 3a12H1 ILE 157 HD13 0.09 0.04 -0.14 -0.04 0.88 0.83 3a12H1 TYR 158 H 0.06 0.26 0.20 -0.55 8.29 8.26 3a12H1 TYR 158 HA -0.09 0.29 1.04 -0.75 4.56 5.05 3a12H1 TYR 158 HB2 -0.08 0.01 -0.13 -0.04 3.06 2.83 3a12H1 TYR 158 HB3 -0.09 0.10 0.05 -0.04 2.98 2.99 3a12H1 TYR 158 HD2 -0.12 0.10 -0.10 -0.04 7.15 6.99 3a12H1 TYR 158 HE2 -0.11 0.00 -0.16 -0.04 6.85 6.54 3a12H1 GLY 159 H -0.42 0.52 0.31 -0.55 8.43 8.30 3a12H1 GLY 159 HA2 -1.39 0.07 0.81 -0.51 4.01 2.99 3a12H1 GLY 159 HA3 -3.26 0.03 0.25 -0.51 4.01 0.51 3a12H1 VAL 160 H -0.65 0.58 0.28 -0.55 8.24 7.90 3a12H1 VAL 160 HA -0.16 0.05 0.89 -0.75 4.13 4.16 3a12H1 VAL 160 HB -0.22 0.01 0.01 -0.04 2.12 1.88 3a12H1 VAL 160 HG13 -0.05 -0.01 -0.23 -0.04 0.97 0.64 3a12H1 VAL 160 HG23 -0.28 0.04 -0.21 -0.04 0.95 0.45 3a12H1 VAL 161 H -0.00 0.03 -0.05 -0.55 8.24 7.68 3a12H1 VAL 161 HA 0.07 0.28 0.84 -0.75 4.13 4.57 3a12H1 VAL 161 HB 0.06 -0.20 0.04 -0.04 2.12 1.98 3a12H1 VAL 161 HG13 0.08 0.03 -0.20 -0.04 0.97 0.83 3a12H1 VAL 161 HG23 0.11 0.03 -0.19 -0.04 0.95 0.85 3a12H1 PRO 162 HA -0.05 0.03 0.46 -0.51 4.44 4.38 3a12H1 PRO 162 HB2 -0.28 0.05 -0.02 -0.04 2.28 1.99 3a12H1 PRO 162 HB3 -0.30 0.03 -0.01 -0.04 2.02 1.70 3a12H1 PRO 162 HG2 0.18 0.04 0.05 -0.04 2.03 2.26 3a12H1 PRO 162 HG3 0.15 0.05 0.00 -0.04 2.03 2.20 3a12H1 PRO 162 HD2 0.13 0.04 0.21 -0.04 3.68 4.02 3a12H1 PRO 162 HD3 0.12 0.29 0.22 -0.04 3.65 4.24 3a12H1 LYS 163 H -0.02 0.20 0.14 -0.55 8.42 8.19 3a12H1 LYS 163 HA 0.07 0.06 0.30 -0.75 4.32 4.00 3a12H1 LYS 163 HB2 0.03 0.04 -0.03 -0.04 1.87 1.88 3a12H1 LYS 163 HB3 0.04 -0.04 -0.01 -0.04 1.79 1.74 3a12H1 LYS 163 HG2 0.03 0.18 -0.31 -0.04 1.46 1.32 3a12H1 LYS 163 HG3 0.04 -0.17 -0.08 -0.04 1.46 1.20 3a12H1 LYS 163 HD2 0.05 -0.05 -0.03 -0.04 1.69 1.62 3a12H1 LYS 163 HD3 0.06 0.24 -0.20 -0.04 1.68 1.74 3a12H1 LYS 163 HE2 0.05 0.06 -0.11 -0.04 2.99 2.95 3a12H1 LYS 163 HE3 0.04 -0.16 0.01 -0.04 2.99 2.84 3a12H1 PRO 164 HA 0.06 -0.01 0.31 -0.51 4.44 4.29 3a12H1 PRO 164 HB2 0.06 0.11 -0.04 -0.04 2.28 2.37 3a12H1 PRO 164 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 3a12H1 PRO 164 HG2 0.15 -0.00 -0.18 -0.04 2.03 1.95 3a12H1 PRO 164 HG3 0.05 0.06 -0.00 -0.04 2.03 2.10 3a12H1 PRO 164 HD2 0.03 0.14 0.08 -0.04 3.68 3.89 3a12H1 PRO 164 HD3 0.03 0.10 0.26 -0.04 3.65 4.00 3a12H1 LYS 165 H 0.06 0.10 0.13 -0.55 8.42 8.16 3a12H1 LYS 165 HA 0.10 0.14 0.32 -0.75 4.32 4.13 3a12H1 LYS 165 HB2 0.03 0.01 0.10 -0.04 1.87 1.96 3a12H1 LYS 165 HB3 0.03 -0.07 0.02 -0.04 1.79 1.73 3a12H1 LYS 165 HG2 0.04 -0.01 0.07 -0.04 1.46 1.52 3a12H1 LYS 165 HG3 0.04 -0.02 0.13 -0.04 1.46 1.57 3a12H1 LYS 165 HD2 0.03 0.02 0.03 -0.04 1.69 1.73 3a12H1 LYS 165 HD3 0.02 0.04 0.02 -0.04 1.68 1.73 3a12H1 LYS 165 HE2 0.02 0.03 -0.00 -0.04 2.99 3.00 3a12H1 LYS 165 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 3a12H1 VAL 166 H 0.04 0.16 -0.12 -0.55 8.24 7.77 3a12H1 VAL 166 HA -0.13 0.20 0.70 -0.75 4.13 4.15 3a12H1 VAL 166 HB 0.06 -0.03 0.03 -0.04 2.12 2.14 3a12H1 VAL 166 HG13 0.00 0.00 -0.31 -0.04 0.97 0.62 3a12H1 VAL 166 HG23 -0.03 -0.01 -0.14 -0.04 0.95 0.73 3a12H1 GLY 167 H -0.26 0.19 0.09 -0.55 8.43 7.90 3a12H1 GLY 167 HA2 -0.82 -0.01 0.27 -0.51 4.01 2.94 3a12H1 GLY 167 HA3 -0.26 0.19 0.75 -0.51 4.01 4.18 3a12H1 TYR 168 H -0.35 0.08 -0.12 -0.55 8.29 7.34 3a12H1 TYR 168 HA -0.04 0.20 0.91 -0.75 4.56 4.88 3a12H1 TYR 168 HB2 0.03 -0.05 0.02 -0.04 3.06 3.01 3a12H1 TYR 168 HB3 0.00 0.06 -0.11 -0.04 2.98 2.90 3a12H1 TYR 168 HD2 0.02 0.07 -0.34 -0.04 7.15 6.86 3a12H1 TYR 168 HE2 -0.21 0.15 -0.15 -0.04 6.85 6.60 3a12H1 SER 169 H 0.15 0.06 0.15 -0.55 8.46 8.28 3a12H1 SER 169 HA -0.00 0.58 0.83 -0.75 4.49 5.14 3a12H1 SER 169 HB2 0.05 0.07 0.20 -0.04 3.95 4.23 3a12H1 SER 169 HB3 0.05 0.07 0.11 -0.04 3.93 4.11 3a12H1 PRO 170 HA 0.14 0.12 0.44 -0.51 4.44 4.63 3a12H1 PRO 170 HB2 0.02 0.04 -0.02 -0.04 2.28 2.28 3a12H1 PRO 170 HB3 -0.00 0.05 -0.05 -0.04 2.02 1.98 3a12H1 PRO 170 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 3a12H1 PRO 170 HG3 -0.07 0.05 0.09 -0.04 2.03 2.06 3a12H1 PRO 170 HD2 0.02 0.05 0.26 -0.04 3.68 3.96 3a12H1 PRO 170 HD3 -0.05 0.60 0.46 -0.04 3.65 4.63 3a12H1 GLU 171 H 0.06 0.12 -0.14 -0.55 8.60 8.10 3a12H1 GLU 171 HA 0.02 0.16 0.50 -0.75 4.29 4.21 3a12H1 GLU 171 HB2 0.04 -0.04 0.06 -0.04 2.09 2.11 3a12H1 GLU 171 HB3 0.01 0.07 0.01 -0.04 1.99 2.04 3a12H1 GLU 171 HG2 0.01 0.06 0.01 -0.04 2.34 2.39 3a12H1 GLU 171 HG3 0.01 0.04 -0.02 -0.04 2.34 2.33 3a12H1 GLU 172 H 0.09 0.02 -0.16 -0.55 8.60 8.00 3a12H1 GLU 172 HA 0.03 0.10 0.53 -0.75 4.29 4.19 3a12H1 GLU 172 HB2 0.15 -0.01 0.14 -0.04 2.09 2.32 3a12H1 GLU 172 HB3 0.06 0.07 0.04 -0.04 1.99 2.11 3a12H1 GLU 172 HG2 0.04 0.08 0.05 -0.04 2.34 2.47 3a12H1 GLU 172 HG3 0.06 -0.07 0.05 -0.04 2.34 2.33 3a12H1 PHE 173 H 0.27 0.59 -0.17 -0.55 8.34 8.48 3a12H1 PHE 173 HA -0.13 -0.02 0.36 -0.75 4.62 4.08 3a12H1 PHE 173 HB2 0.23 0.03 0.01 -0.04 3.15 3.37 3a12H1 PHE 173 HB3 0.02 0.13 0.14 -0.04 3.06 3.31 3a12H1 PHE 173 HD2 -0.17 -0.00 -0.02 -0.04 7.28 7.04 3a12H1 PHE 173 HE2 -0.33 0.03 -0.04 -0.04 7.38 7.00 3a12H1 PHE 173 HZ -0.34 0.03 -0.07 -0.04 7.32 6.91 3a12H1 GLU 174 H 0.03 0.33 -0.41 -0.55 8.60 8.01 3a12H1 GLU 174 HA -0.29 0.01 0.24 -0.75 4.29 3.50 3a12H1 GLU 174 HB2 -0.05 0.02 0.16 -0.04 2.09 2.18 3a12H1 GLU 174 HB3 -0.06 0.20 0.20 -0.04 1.99 2.29 3a12H1 GLU 174 HG2 -0.11 -0.01 -0.19 -0.04 2.34 1.98 3a12H1 GLU 174 HG3 -0.13 -0.01 -0.03 -0.04 2.34 2.12 3a12H1 LYS 175 H -0.08 0.29 -0.11 -0.55 8.42 7.96 3a12H1 LYS 175 HA -0.05 0.07 0.50 -0.75 4.32 4.09 3a12H1 LYS 175 HB2 -0.03 -0.01 -0.02 -0.04 1.87 1.77 3a12H1 LYS 175 HB3 -0.06 0.01 0.09 -0.04 1.79 1.79 3a12H1 LYS 175 HG2 -0.05 0.09 0.17 -0.04 1.46 1.64 3a12H1 LYS 175 HG3 -0.03 -0.01 0.08 -0.04 1.46 1.45 3a12H1 LYS 175 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.62 3a12H1 LYS 175 HD3 -0.04 -0.02 0.02 -0.04 1.68 1.61 3a12H1 LYS 175 HE2 -0.08 -0.01 0.01 -0.04 2.99 2.87 3a12H1 LYS 175 HE3 -0.06 0.06 0.05 -0.04 2.99 3.01 3a12H1 LEU 176 H -0.12 0.37 -0.11 -0.55 8.37 7.97 3a12H1 LEU 176 HA -0.09 -0.01 0.46 -0.75 4.35 3.96 3a12H1 LEU 176 HB2 -0.10 0.01 0.10 -0.04 1.64 1.60 3a12H1 LEU 176 HB3 -0.19 0.10 0.16 -0.04 1.64 1.67 3a12H1 LEU 176 HG -0.14 0.01 -0.29 -0.04 1.64 1.17 3a12H1 LEU 176 HD13 -0.07 -0.01 0.03 -0.04 0.93 0.83 3a12H1 LEU 176 HD23 -0.11 -0.01 -0.04 -0.04 0.89 0.69 3a12H1 ALA 177 H -0.46 0.75 -0.07 -0.55 8.40 8.06 3a12H1 ALA 177 HA -0.31 -0.04 0.27 -0.75 4.34 3.51 3a12H1 ALA 177 HB3 -0.79 0.03 0.02 -0.04 1.41 0.62 3a12H1 TYR 178 H -0.10 0.46 -0.22 -0.55 8.29 7.88 3a12H1 TYR 178 HA -0.16 0.04 0.34 -0.75 4.56 4.03 3a12H1 TYR 178 HB2 -0.15 0.02 0.11 -0.04 3.06 2.99 3a12H1 TYR 178 HB3 -0.13 0.03 0.17 -0.04 2.98 3.01 3a12H1 TYR 178 HD2 -0.09 -0.00 -0.05 -0.04 7.15 6.97 3a12H1 TYR 178 HE2 -0.05 0.00 -0.06 -0.04 6.85 6.69 3a12H1 ASP 179 H -0.03 0.57 -0.12 -0.55 8.40 8.28 3a12H1 ASP 179 HA -0.19 0.04 0.39 -0.75 4.63 4.13 3a12H1 ASP 179 HB2 -0.06 0.10 0.20 -0.04 2.71 2.90 3a12H1 ASP 179 HB3 -0.06 -0.14 0.01 -0.04 2.70 2.47 3a12H1 LEU 180 H -0.14 0.66 -0.06 -0.55 8.37 8.27 3a12H1 LEU 180 HA -0.11 -0.02 0.29 -0.75 4.35 3.77 3a12H1 LEU 180 HB2 -0.17 0.09 0.06 -0.04 1.64 1.58 3a12H1 LEU 180 HB3 -0.17 -0.04 -0.11 -0.04 1.64 1.28 3a12H1 LEU 180 HG -0.10 0.08 -0.04 -0.04 1.64 1.54 3a12H1 LEU 180 HD13 -0.11 -0.03 -0.14 -0.04 0.93 0.61 3a12H1 LEU 180 HD23 -0.05 -0.03 -0.20 -0.04 0.89 0.57 3a12H1 LEU 181 H -0.20 0.61 -0.10 -0.55 8.37 8.13 3a12H1 LEU 181 HA -0.17 0.15 0.36 -0.75 4.35 3.93 3a12H1 LEU 181 HB2 -0.19 0.04 0.01 -0.04 1.64 1.46 3a12H1 LEU 181 HB3 -0.14 0.07 -0.06 -0.04 1.64 1.47 3a12H1 LEU 181 HG -0.19 0.06 0.01 -0.04 1.64 1.48 3a12H1 LEU 181 HD13 -0.12 -0.03 -0.14 -0.04 0.93 0.59 3a12H1 LEU 181 HD23 -0.17 -0.03 -0.34 -0.04 0.89 0.31 3a12H1 SER 182 H -0.31 0.44 -0.29 -0.55 8.46 7.75 3a12H1 SER 182 HA -0.22 0.06 0.42 -0.75 4.49 4.00 3a12H1 SER 182 HB2 -0.44 0.08 0.17 -0.04 3.95 3.73 3a12H1 SER 182 HB3 -0.28 -0.09 0.03 -0.04 3.93 3.55 3a12H1 ASN 183 H -0.14 0.30 -0.55 -0.55 8.53 7.59 3a12H1 ASN 183 HA -0.07 0.19 0.88 -0.75 4.76 5.01 3a12H1 ASN 183 HB2 -0.08 0.08 0.17 -0.04 2.88 3.01 3a12H1 ASN 183 HB3 -0.05 -0.08 0.25 -0.04 2.79 2.87 3a12H1 ASN 183 HD21 -0.08 -0.09 -0.05 -0.04 7.03 6.76 3a12H1 ASN 183 HD22 -0.12 0.42 0.06 -0.04 7.74 8.06 3a12H1 GLY 184 H -0.07 0.43 -0.31 -0.55 8.43 7.93 3a12H1 GLY 184 HA2 -0.00 0.03 0.21 -0.51 4.01 3.74 3a12H1 GLY 184 HA3 0.03 0.11 0.73 -0.51 4.01 4.38 3a12H1 ALA 185 H -0.08 0.35 -0.07 -0.55 8.40 8.05 3a12H1 ALA 185 HA -0.50 0.00 0.46 -0.75 4.34 3.55 3a12H1 ALA 185 HB3 -0.39 -0.04 -0.18 -0.04 1.41 0.76 3a12H1 ASP 186 H -0.44 0.68 0.44 -0.55 8.40 8.53 3a12H1 ASP 186 HA -0.08 0.24 0.70 -0.75 4.63 4.74 3a12H1 ASP 186 HB2 -0.05 0.01 0.14 -0.04 2.71 2.77 3a12H1 ASP 186 HB3 0.03 -0.01 0.09 -0.04 2.70 2.77 3a12H1 TYR 187 H -0.66 0.14 0.16 -0.55 8.29 7.38 3a12H1 TYR 187 HA -0.20 0.31 0.66 -0.75 4.56 4.58 3a12H1 TYR 187 HB2 -0.63 0.01 -0.24 -0.04 3.06 2.16 3a12H1 TYR 187 HB3 -0.37 0.12 -0.42 -0.04 2.98 2.27 3a12H1 TYR 187 HD2 -0.54 0.06 -0.46 -0.04 7.15 6.16 3a12H1 TYR 187 HE2 -0.27 0.00 -0.44 -0.04 6.85 6.10 3a12H1 MET 188 H 0.04 0.43 0.21 -0.55 8.47 8.61 3a12H1 MET 188 HA -0.09 0.25 0.78 -0.75 4.52 4.71 3a12H1 MET 188 HB2 0.21 0.00 0.12 -0.04 2.15 2.43 3a12H1 MET 188 HB3 0.23 0.02 0.11 -0.04 2.03 2.35 3a12H1 MET 188 HG2 -0.12 0.05 -0.10 -0.04 2.63 2.42 3a12H1 MET 188 HG3 -0.20 -0.04 -0.00 -0.04 2.56 2.28 3a12H1 MET 188 HE3 0.03 0.02 -0.04 -0.04 2.10 2.08 3a12H1 ASP 190 HA 0.13 -0.11 0.33 -0.75 4.63 4.23 3a12H1 ASP 190 HB2 -0.01 -0.07 0.21 -0.04 2.71 2.81 3a12H1 ASP 190 HB3 0.03 0.19 0.11 -0.04 2.70 2.99 3a12H1 ASP 191 H 0.07 0.13 0.19 -0.55 8.40 8.25 3a12H1 ASP 191 HA 0.01 0.04 0.57 -0.75 4.63 4.49 3a12H1 ASP 191 HB2 0.07 0.26 0.25 -0.04 2.71 3.25 3a12H1 ASP 191 HB3 0.00 -0.16 0.04 -0.04 2.70 2.54 3a12H1 GLU 192 H -0.19 0.07 0.14 -0.55 8.60 8.08 3a12H1 GLU 192 HA -0.27 0.22 0.32 -0.75 4.29 3.81 3a12H1 GLU 192 HB2 -0.57 -0.02 0.08 -0.04 2.09 1.53 3a12H1 GLU 192 HB3 -1.49 0.01 0.09 -0.04 1.99 0.55 3a12H1 GLU 192 HG2 -0.14 0.08 -0.26 -0.04 2.34 1.97 3a12H1 GLU 192 HG3 -0.13 -0.09 -0.02 -0.04 2.34 2.06 3a12H1 ASN 193 H -0.07 -0.00 -0.33 -0.55 8.53 7.58 3a12H1 ASN 193 HA -0.05 0.24 0.78 -0.75 4.76 4.97 3a12H1 ASN 193 HB2 -0.02 0.02 0.07 -0.04 2.88 2.91 3a12H1 ASN 193 HB3 -0.03 -0.02 -0.04 -0.04 2.79 2.66 3a12H1 ASN 193 HD21 0.01 -0.05 -0.11 -0.04 7.03 6.83 3a12H1 ASN 193 HD22 0.00 0.03 -0.07 -0.04 7.74 7.66 3a12H1 LEU 194 H -0.05 0.21 -0.39 -0.55 8.37 7.60 3a12H1 LEU 194 HA -0.07 -0.01 0.69 -0.75 4.35 4.21 3a12H1 LEU 194 HB2 -0.04 0.02 0.12 -0.04 1.64 1.70 3a12H1 LEU 194 HB3 -0.02 0.09 0.22 -0.04 1.64 1.89 3a12H1 LEU 194 HG -0.08 0.16 -0.16 -0.04 1.64 1.51 3a12H1 LEU 194 HD13 -0.24 -0.03 0.01 -0.04 0.93 0.62 3a12H1 LEU 194 HD23 -0.11 0.00 0.06 -0.04 0.89 0.80 3a12H1 THR 195 H -0.08 0.05 0.06 -0.55 8.28 7.77 3a12H1 THR 195 HA 0.01 0.35 0.84 -0.75 4.39 4.84 3a12H1 THR 195 HB -0.03 0.03 0.13 -0.04 4.32 4.40 3a12H1 THR 195 HG23 -0.04 0.02 -0.20 -0.04 1.22 0.96 3a12H1 SER 196 H -0.05 0.08 0.05 -0.55 8.46 7.99 3a12H1 SER 196 HA -0.05 0.39 0.90 -0.75 4.49 4.98 3a12H1 SER 196 HB2 0.05 0.12 -0.03 -0.04 3.95 4.05 3a12H1 SER 196 HB3 -0.01 0.01 0.23 -0.04 3.93 4.12 3a12H1 PRO 197 HA -0.11 0.14 0.55 -0.51 4.44 4.52 3a12H1 PRO 197 HB2 -0.87 -0.07 0.05 -0.04 2.28 1.34 3a12H1 PRO 197 HB3 -0.26 0.08 0.09 -0.04 2.02 1.89 3a12H1 PRO 197 HG2 -1.55 -0.05 -0.11 -0.04 2.03 0.27 3a12H1 PRO 197 HG3 -0.66 0.06 0.01 -0.04 2.03 1.40 3a12H1 PRO 197 HD2 -0.35 0.53 -0.12 -0.04 3.68 3.69 3a12H1 PRO 197 HD3 -0.23 -0.07 -0.12 -0.04 3.65 3.19 3a12H1 TRP 198 H 0.12 0.16 0.13 -0.55 7.97 7.83 3a12H1 TRP 198 HA -0.06 0.11 0.29 -0.75 4.62 4.20 3a12H1 TRP 198 HB2 0.01 0.05 0.06 -0.04 3.23 3.31 3a12H1 TRP 198 HB3 -0.00 0.03 0.13 -0.04 3.23 3.35 3a12H1 TRP 198 HD1 0.05 0.01 0.10 -0.04 7.22 7.34 3a12H1 TRP 198 HE1 0.15 0.04 0.02 -0.04 10.20 10.36 3a12H1 TRP 198 HE3 0.07 0.01 -0.30 -0.04 7.59 7.34 3a12H1 TRP 198 HZ2 0.04 0.02 -0.01 -0.04 7.44 7.45 3a12H1 TRP 198 HZ3 0.07 0.02 -0.06 -0.04 7.13 7.12 3a12H1 TRP 198 HH2 0.02 0.03 -0.02 -0.04 7.19 7.19 3a12H1 TYR 199 H -1.55 0.04 -0.24 -0.55 8.29 5.99 3a12H1 TYR 199 HA -0.40 0.12 0.39 -0.75 4.56 3.91 3a12H1 TYR 199 HB2 -0.61 0.04 -0.05 -0.04 3.06 2.40 3a12H1 TYR 199 HB3 -1.95 0.00 0.01 -0.04 2.98 1.00 3a12H1 TYR 199 HD2 -1.30 0.12 -0.13 -0.04 7.15 5.79 3a12H1 TYR 199 HE2 -0.35 -0.04 0.01 -0.04 6.85 6.44 3a12H1 ASN 200 H -0.60 0.40 -0.71 -0.55 8.53 7.07 3a12H1 ASN 200 HA -0.17 0.02 0.55 -0.75 4.76 4.40 3a12H1 ASN 200 HB2 -0.31 0.12 -0.34 -0.04 2.88 2.30 3a12H1 ASN 200 HB3 -0.42 -0.04 0.05 -0.04 2.79 2.33 3a12H1 ASN 200 HD21 -0.18 -0.05 -0.28 -0.04 7.03 6.47 3a12H1 ASN 200 HD22 -0.35 0.41 -0.11 -0.04 7.74 7.65 3a12H1 ARG 201 H -0.08 0.12 0.02 -0.55 8.46 7.97 3a12H1 ARG 201 HA -0.04 0.11 0.43 -0.75 4.34 4.08 3a12H1 ARG 201 HB2 0.01 -0.10 0.12 -0.04 1.90 1.89 3a12H1 ARG 201 HB3 0.04 -0.06 0.04 -0.04 1.80 1.79 3a12H1 ARG 201 HG2 -0.00 0.10 0.05 -0.04 1.67 1.78 3a12H1 ARG 201 HG3 0.03 0.01 0.03 -0.04 1.67 1.70 3a12H1 ARG 201 HD2 0.03 -0.04 0.00 -0.04 3.22 3.17 3a12H1 ARG 201 HD3 -0.01 0.16 -0.23 -0.04 3.22 3.10 3a12H1 PHE 202 H 0.15 0.16 0.27 -0.55 8.34 8.37 3a12H1 PHE 202 HA 0.05 0.17 0.41 -0.75 4.62 4.49 3a12H1 PHE 202 HB2 -0.01 0.13 0.11 -0.04 3.15 3.34 3a12H1 PHE 202 HB3 0.01 -0.11 0.12 -0.04 3.06 3.04 3a12H1 PHE 202 HD2 0.03 0.07 -0.17 -0.04 7.28 7.17 3a12H1 PHE 202 HE2 -0.04 0.02 -0.36 -0.04 7.38 6.95 3a12H1 PHE 202 HZ -0.11 0.07 -0.13 -0.04 7.32 7.12 3a12H1 GLU 203 H 0.21 0.08 -0.13 -0.55 8.60 8.22 3a12H1 GLU 203 HA 0.18 0.14 0.30 -0.75 4.29 4.15 3a12H1 GLU 203 HB2 0.09 0.07 0.03 -0.04 2.09 2.24 3a12H1 GLU 203 HB3 0.17 0.04 0.06 -0.04 1.99 2.22 3a12H1 GLU 203 HG2 0.06 -0.03 -0.07 -0.04 2.34 2.26 3a12H1 GLU 203 HG3 0.06 0.06 -0.03 -0.04 2.34 2.40 3a12H1 GLU 204 H 0.02 0.11 -0.41 -0.55 8.60 7.78 3a12H1 GLU 204 HA -0.01 0.10 0.45 -0.75 4.29 4.08 3a12H1 GLU 204 HB2 -0.03 0.11 0.14 -0.04 2.09 2.27 3a12H1 GLU 204 HB3 -0.01 -0.02 -0.00 -0.04 1.99 1.91 3a12H1 GLU 204 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 3a12H1 GLU 204 HG3 0.02 -0.07 0.01 -0.04 2.34 2.25 3a12H1 ARG 205 H -0.10 0.48 -0.03 -0.55 8.46 8.26 3a12H1 ARG 205 HA -0.10 0.02 0.49 -0.75 4.34 4.00 3a12H1 ARG 205 HB2 -0.33 -0.01 0.05 -0.04 1.90 1.58 3a12H1 ARG 205 HB3 -0.19 -0.07 0.05 -0.04 1.80 1.56 3a12H1 ARG 205 HG2 -0.16 0.11 0.02 -0.04 1.67 1.60 3a12H1 ARG 205 HG3 -0.21 0.05 -0.14 -0.04 1.67 1.32 3a12H1 ARG 205 HD2 -0.44 -0.03 -0.06 -0.04 3.22 2.64 3a12H1 ARG 205 HD3 -0.28 -0.04 -0.08 -0.04 3.22 2.78 3a12H1 ALA 206 H -0.17 0.53 -0.26 -0.55 8.40 7.95 3a12H1 ALA 206 HA -0.33 0.02 0.45 -0.75 4.34 3.73 3a12H1 ALA 206 HB3 0.03 0.04 0.02 -0.04 1.41 1.46 3a12H1 GLU 207 H -0.05 0.48 -0.14 -0.55 8.60 8.34 3a12H1 GLU 207 HA -0.02 0.07 0.43 -0.75 4.29 4.02 3a12H1 GLU 207 HB2 -0.03 0.08 0.17 -0.04 2.09 2.28 3a12H1 GLU 207 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.92 3a12H1 GLU 207 HG2 0.01 0.16 0.16 -0.04 2.34 2.63 3a12H1 GLU 207 HG3 0.00 -0.11 0.04 -0.04 2.34 2.23 3a12H1 ILE 208 H -0.10 0.43 -0.18 -0.55 8.25 7.85 3a12H1 ILE 208 HA -0.08 0.02 0.47 -0.75 4.18 3.83 3a12H1 ILE 208 HB -0.08 0.06 0.18 -0.04 1.89 2.01 3a12H1 ILE 208 HG12 -0.05 -0.03 0.00 -0.04 1.49 1.37 3a12H1 ILE 208 HG13 -0.04 0.09 0.03 -0.04 1.21 1.24 3a12H1 ILE 208 HG23 -0.12 -0.00 -0.12 -0.04 0.93 0.64 3a12H1 ILE 208 HD13 0.01 -0.01 -0.16 -0.04 0.88 0.69 3a12H1 MET 209 H -0.33 0.70 -0.08 -0.55 8.47 8.21 3a12H1 MET 209 HA -0.27 -0.03 0.40 -0.75 4.52 3.87 3a12H1 MET 209 HB2 -0.87 0.10 0.14 -0.04 2.15 1.47 3a12H1 MET 209 HB3 -0.36 -0.02 -0.05 -0.04 2.03 1.56 3a12H1 MET 209 HG2 -0.63 0.05 -0.01 -0.04 2.63 1.99 3a12H1 MET 209 HG3 -2.25 -0.03 -0.08 -0.04 2.56 0.16 3a12H1 MET 209 HE3 -0.12 0.00 -0.07 -0.04 2.10 1.87 3a12H1 ALA 210 H -0.09 0.63 -0.09 -0.55 8.40 8.30 3a12H1 ALA 210 HA 0.03 0.05 0.45 -0.75 4.34 4.11 3a12H1 ALA 210 HB3 0.02 0.04 0.12 -0.04 1.41 1.55 3a12H1 LYS 211 H -0.05 0.40 -0.23 -0.55 8.42 7.98 3a12H1 LYS 211 HA -0.02 0.05 0.40 -0.75 4.32 4.00 3a12H1 ILE 212 H -0.08 0.54 -0.08 -0.55 8.25 8.08 3a12H1 ILE 212 HA -0.00 -0.01 0.48 -0.75 4.18 3.90 3a12H1 ILE 212 HB -0.13 0.06 0.13 -0.04 1.89 1.91 3a12H1 ILE 212 HG12 -0.06 -0.06 0.02 -0.04 1.49 1.35 3a12H1 ILE 212 HG13 -0.11 0.19 0.10 -0.04 1.21 1.35 3a12H1 ILE 212 HG23 -0.03 -0.02 -0.22 -0.04 0.93 0.62 3a12H1 ILE 212 HD13 -0.22 -0.06 -0.02 -0.04 0.88 0.54 3a12H1 ILE 213 H -0.04 0.72 -0.05 -0.55 8.25 8.34 3a12H1 ILE 213 HA -0.02 -0.01 0.36 -0.75 4.18 3.75 3a12H1 ILE 213 HB 0.02 0.14 0.13 -0.04 1.89 2.14 3a12H1 ILE 213 HG12 0.01 -0.05 -0.14 -0.04 1.49 1.28 3a12H1 ILE 213 HG13 -0.02 0.02 -0.00 -0.04 1.21 1.17 3a12H1 ILE 213 HG23 0.04 -0.00 -0.12 -0.04 0.93 0.81 3a12H1 ILE 213 HD13 0.13 0.01 -0.20 -0.04 0.88 0.77 3a12H1 ASP 214 H 0.00 0.44 -0.26 -0.55 8.40 8.03 3a12H1 ASP 214 HA 0.01 0.05 0.43 -0.75 4.63 4.36 3a12H1 ASP 214 HB2 0.00 0.10 0.17 -0.04 2.71 2.94 3a12H1 ASP 214 HB3 0.01 -0.08 0.00 -0.04 2.70 2.59 3a12H1 LYS 215 H 0.01 0.49 -0.10 -0.55 8.42 8.26 3a12H1 LYS 215 HA 0.02 -0.01 0.44 -0.75 4.32 4.02 3a12H1 LYS 215 HB2 0.01 0.05 0.16 -0.04 1.87 2.05 3a12H1 LYS 215 HB3 0.08 0.04 0.20 -0.04 1.79 2.07 3a12H1 LYS 215 HG2 0.13 0.00 -0.16 -0.04 1.46 1.39 3a12H1 LYS 215 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 3a12H1 LYS 215 HD2 -0.08 -0.02 -0.01 -0.04 1.69 1.54 3a12H1 LYS 215 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.56 3a12H1 LYS 215 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 3a12H1 LYS 215 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.87 3a12H1 VAL 216 H 0.03 0.77 0.01 -0.55 8.24 8.50 3a12H1 VAL 216 HA -0.00 -0.03 0.32 -0.75 4.13 3.66 3a12H1 VAL 216 HB -0.05 0.09 0.06 -0.04 2.12 2.19 3a12H1 VAL 216 HG13 -0.11 -0.00 -0.26 -0.04 0.97 0.56 3a12H1 VAL 216 HG23 -0.15 -0.02 0.01 -0.04 0.95 0.75 3a12H1 GLU 217 H 0.00 0.62 -0.16 -0.55 8.60 8.51 3a12H1 GLU 217 HA -0.01 0.24 0.42 -0.75 4.29 4.19 3a12H1 GLU 217 HB2 0.01 0.01 0.18 -0.04 2.09 2.25 3a12H1 GLU 217 HB3 0.01 -0.05 0.04 -0.04 1.99 1.95 3a12H1 GLU 217 HG2 0.00 0.05 0.17 -0.04 2.34 2.52 3a12H1 GLU 217 HG3 0.01 0.44 0.19 -0.04 2.34 2.93 3a12H1 ASN 218 H 0.01 0.45 -0.13 -0.55 8.53 8.32 3a12H1 ASN 218 HA 0.01 0.12 0.74 -0.75 4.76 4.88 3a12H1 ASN 218 HB2 0.01 -0.07 0.15 -0.04 2.88 2.93 3a12H1 ASN 218 HB3 0.01 -0.01 0.08 -0.04 2.79 2.83 3a12H1 ASN 218 HD21 0.01 -0.07 -0.01 -0.04 7.03 6.91 3a12H1 ASN 218 HD22 0.01 -0.06 0.02 -0.04 7.74 7.67 3a12H1 GLU 219 H 0.01 0.37 -0.22 -0.55 8.60 8.21 3a12H1 GLU 219 HA 0.01 0.05 0.82 -0.75 4.29 4.42 3a12H1 GLU 219 HB2 0.01 0.10 0.17 -0.04 2.09 2.34 3a12H1 GLU 219 HB3 0.01 -0.07 0.03 -0.04 1.99 1.92 3a12H1 GLU 219 HG2 0.03 -0.07 0.06 -0.04 2.34 2.32 3a12H1 GLU 219 HG3 0.04 0.14 0.04 -0.04 2.34 2.52 3a12H1 THR 220 H -0.01 0.46 -0.00 -0.55 8.28 8.18 3a12H1 THR 220 HA -0.01 0.15 0.83 -0.75 4.39 4.60 3a12H1 THR 220 HB -0.03 -0.03 0.13 -0.04 4.32 4.35 3a12H1 THR 220 HG23 -0.06 0.03 0.02 -0.04 1.22 1.17 3a12H1 GLY 221 H -0.00 0.36 0.06 -0.55 8.43 8.30 3a12H1 GLY 221 HA2 0.01 0.01 0.39 -0.51 4.01 3.90 3a12H1 GLY 221 HA3 0.00 -0.02 0.53 -0.51 4.01 4.02 3a12H1 GLU 222 H -0.01 -0.00 -0.35 -0.55 8.60 7.70 3a12H1 GLU 222 HA 0.01 0.15 0.82 -0.75 4.29 4.51 3a12H1 GLU 222 HB2 -0.02 -0.03 -0.09 -0.04 2.09 1.91 3a12H1 GLU 222 HB3 -0.00 0.07 0.04 -0.04 1.99 2.05 3a12H1 GLU 222 HG2 -0.01 0.10 -0.21 -0.04 2.34 2.18 3a12H1 GLU 222 HG3 -0.02 -0.02 -0.04 -0.04 2.34 2.22 3a12H1 LYS 223 H 0.02 0.22 0.18 -0.55 8.42 8.29 3a12H1 LYS 223 HA 0.02 0.05 0.77 -0.75 4.32 4.41 3a12H1 LYS 223 HB2 0.04 0.16 0.20 -0.04 1.87 2.23 3a12H1 LYS 223 HB3 0.05 0.04 0.09 -0.04 1.79 1.92 3a12H1 LYS 223 HG2 0.03 -0.05 -0.03 -0.04 1.46 1.37 3a12H1 LYS 223 HG3 0.04 0.08 -0.14 -0.04 1.46 1.40 3a12H1 LYS 223 HD2 0.04 0.02 0.06 -0.04 1.69 1.77 3a12H1 LYS 223 HD3 0.03 -0.03 -0.11 -0.04 1.68 1.53 3a12H1 LYS 223 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.90 3a12H1 LYS 223 HE3 0.04 0.09 0.00 -0.04 2.99 3.09 3a12H1 LYS 224 H 0.03 0.18 0.23 -0.55 8.42 8.31 3a12H1 LYS 224 HA 0.01 0.36 0.97 -0.75 4.32 4.91 3a12H1 LYS 224 HB2 0.00 -0.08 0.03 -0.04 1.87 1.77 3a12H1 LYS 224 HB3 -0.02 -0.05 0.05 -0.04 1.79 1.72 3a12H1 LYS 224 HG2 -0.02 0.03 -0.47 -0.04 1.46 0.97 3a12H1 LYS 224 HG3 -0.06 -0.11 -0.16 -0.04 1.46 1.09 3a12H1 LYS 224 HD2 -0.08 -0.01 -0.02 -0.04 1.69 1.53 3a12H1 LYS 224 HD3 -0.03 0.30 -0.02 -0.04 1.68 1.89 3a12H1 LYS 224 HE2 -0.04 -0.11 -0.27 -0.04 2.99 2.53 3a12H1 LYS 224 HE3 -0.07 -0.06 -0.16 -0.04 2.99 2.66 3a12H1 THR 225 H 0.04 0.48 0.36 -0.55 8.28 8.61 3a12H1 THR 225 HA 0.15 0.15 0.60 -0.75 4.39 4.54 3a12H1 THR 225 HB 0.18 0.17 -0.20 -0.04 4.32 4.43 3a12H1 THR 225 HG23 -0.03 0.02 -0.25 -0.04 1.22 0.92 3a12H1 TRP 226 H 0.25 0.21 0.11 -0.55 7.97 8.00 3a12H1 TRP 226 HA -0.12 0.29 0.79 -0.75 4.62 4.83 3a12H1 TRP 226 HB2 0.01 0.04 -0.15 -0.04 3.23 3.09 3a12H1 TRP 226 HB3 0.03 -0.03 0.01 -0.04 3.23 3.20 3a12H1 TRP 226 HD1 0.04 0.11 -0.19 -0.04 7.22 7.13 3a12H1 TRP 226 HE1 -0.04 0.02 -0.29 -0.04 10.20 9.84 3a12H1 TRP 226 HE3 -0.01 0.03 -0.03 -0.04 7.59 7.54 3a12H1 TRP 226 HZ2 -0.29 -0.00 -0.10 -0.04 7.44 7.00 3a12H1 TRP 226 HZ3 -0.17 0.02 -0.01 -0.04 7.13 6.93 3a12H1 TRP 226 HH2 -0.74 0.01 -0.09 -0.04 7.19 6.33 3a12H1 PHE 227 H -0.24 0.54 0.13 -0.55 8.34 8.22 3a12H1 PHE 227 HA -0.36 0.04 0.52 -0.75 4.62 4.07 3a12H1 PHE 227 HB2 -0.32 0.08 -0.08 -0.04 3.15 2.80 3a12H1 PHE 227 HB3 -0.34 -0.07 -0.15 -0.04 3.06 2.47 3a12H1 PHE 227 HD2 -0.78 -0.02 -0.40 -0.04 7.28 6.03 3a12H1 PHE 227 HE2 -1.26 0.02 -0.28 -0.04 7.38 5.82 3a12H1 PHE 227 HZ -1.03 0.05 -0.26 -0.04 7.32 6.04 3a12H1 ALA 228 H -0.60 0.32 -0.01 -0.55 8.40 7.57 3a12H1 ALA 228 HA -1.15 0.13 0.54 -0.75 4.34 3.10 3a12H1 ALA 228 HB3 -1.70 0.03 0.04 -0.04 1.41 -0.26 3a12H1 ASN 229 H -0.11 0.25 0.20 -0.55 8.53 8.32 3a12H1 ASN 229 HA -0.05 0.05 0.43 -0.75 4.76 4.44 3a12H1 ASN 229 HB2 -0.04 0.09 0.07 -0.04 2.88 2.96 3a12H1 ASN 229 HB3 0.02 0.21 0.29 -0.04 2.79 3.28 3a12H1 ASN 229 HD21 -0.08 0.05 -0.16 -0.04 7.03 6.79 3a12H1 ASN 229 HD22 -0.05 0.27 -0.12 -0.04 7.74 7.80 3a12H1 ILE 230 H -0.05 0.52 0.42 -0.55 8.25 8.60 3a12H1 ILE 230 HA -0.30 0.12 0.62 -0.75 4.18 3.86 3a12H1 ILE 230 HB -0.24 -0.05 0.14 -0.04 1.89 1.70 3a12H1 ILE 230 HG12 -0.08 0.17 0.02 -0.04 1.49 1.56 3a12H1 ILE 230 HG13 -0.10 -0.12 -0.37 -0.04 1.21 0.57 3a12H1 ILE 230 HG23 -0.08 0.05 -0.00 -0.04 0.93 0.85 3a12H1 ILE 230 HD13 -0.07 0.00 -0.09 -0.04 0.88 0.69 3a12H1 THR 231 H -0.06 0.06 -0.32 -0.55 8.28 7.41 3a12H1 THR 231 HA -0.07 -0.03 0.30 -0.75 4.39 3.84 3a12H1 THR 231 HB -0.06 0.11 0.01 -0.04 4.32 4.34 3a12H1 THR 231 HG23 -0.05 0.00 -0.09 -0.04 1.22 1.04 3a12H1 ALA 232 H -0.05 0.28 0.23 -0.55 8.40 8.31 3a12H1 ALA 232 HA -0.04 0.01 0.40 -0.75 4.34 3.96 3a12H1 ALA 232 HB3 -0.07 0.04 -0.05 -0.04 1.41 1.28 3a12H1 ASP 233 H -0.03 0.10 0.14 -0.55 8.40 8.06 3a12H1 ASP 233 HA -0.01 0.17 0.65 -0.75 4.63 4.68 3a12H1 ASP 233 HB2 -0.01 -0.05 0.10 -0.04 2.71 2.70 3a12H1 ASP 233 HB3 -0.01 -0.04 0.11 -0.04 2.70 2.73 3a12H1 LEU 234 H 0.00 0.18 0.17 -0.55 8.37 8.17 3a12H1 LEU 234 HA 0.02 0.13 0.22 -0.75 4.35 3.97 3a12H1 LEU 234 HB2 0.02 0.06 0.16 -0.04 1.64 1.83 3a12H1 LEU 234 HB3 0.01 -0.06 0.16 -0.04 1.64 1.71 3a12H1 LEU 234 HG 0.07 0.00 -0.23 -0.04 1.64 1.44 3a12H1 LEU 234 HD13 0.16 0.01 0.00 -0.04 0.93 1.06 3a12H1 LEU 234 HD23 -0.06 0.02 -0.01 -0.04 0.89 0.79 3a12H1 LEU 235 H 0.01 0.10 -0.04 -0.55 8.37 7.89 3a12H1 LEU 235 HA 0.03 0.11 0.41 -0.75 4.35 4.14 3a12H1 LEU 235 HB2 0.00 -0.04 0.06 -0.04 1.64 1.62 3a12H1 LEU 235 HB3 0.01 0.07 0.03 -0.04 1.64 1.70 3a12H1 LEU 235 HG 0.00 -0.08 0.09 -0.04 1.64 1.60 3a12H1 LEU 235 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 3a12H1 LEU 235 HD23 0.02 0.02 -0.01 -0.04 0.89 0.88 3a12H1 GLU 236 H -0.02 0.07 -0.28 -0.55 8.60 7.83 3a12H1 GLU 236 HA -0.05 0.04 0.47 -0.75 4.29 4.00 3a12H1 GLU 236 HB2 -0.04 0.04 0.08 -0.04 2.09 2.13 3a12H1 GLU 236 HB3 -0.08 0.07 -0.03 -0.04 1.99 1.91 3a12H1 GLU 236 HG2 -0.03 0.02 0.04 -0.04 2.34 2.32 3a12H1 GLU 236 HG3 -0.03 0.02 0.03 -0.04 2.34 2.32 3a12H1 MET 237 H -0.04 0.45 -0.23 -0.55 8.47 8.11 3a12H1 MET 237 HA -0.13 0.15 0.48 -0.75 4.52 4.27 3a12H1 MET 237 HB2 -0.01 0.07 0.05 -0.04 2.15 2.22 3a12H1 MET 237 HB3 -0.04 -0.04 -0.06 -0.04 2.03 1.85 3a12H1 MET 237 HG2 -0.08 0.41 -0.06 -0.04 2.63 2.86 3a12H1 MET 237 HG3 -0.05 0.06 -0.29 -0.04 2.56 2.24 3a12H1 MET 237 HE3 0.00 -0.02 -0.11 -0.04 2.10 1.94 3a12H1 GLU 238 H 0.01 0.49 -0.12 -0.55 8.60 8.44 3a12H1 GLU 238 HA 0.04 0.05 0.41 -0.75 4.29 4.04 3a12H1 GLU 238 HB2 0.05 0.10 0.16 -0.04 2.09 2.36 3a12H1 GLU 238 HB3 0.09 -0.00 0.00 -0.04 1.99 2.03 3a12H1 GLU 238 HG2 0.15 0.01 -0.01 -0.04 2.34 2.44 3a12H1 GLU 238 HG3 0.13 0.11 0.01 -0.04 2.34 2.55 3a12H1 GLN 239 H -0.02 0.46 -0.11 -0.55 8.47 8.25 3a12H1 GLN 239 HA -0.00 0.04 0.41 -0.75 4.36 4.05 3a12H1 GLN 239 HB2 -0.06 0.10 0.17 -0.04 2.15 2.31 3a12H1 GLN 239 HB3 -0.03 -0.05 0.03 -0.04 2.02 1.93 3a12H1 GLN 239 HG2 0.01 -0.01 0.03 -0.04 2.40 2.38 3a12H1 GLN 239 HG3 0.00 0.13 0.08 -0.04 2.39 2.56 3a12H1 GLN 239 HE21 0.00 -0.04 -0.05 -0.04 6.97 6.84 3a12H1 GLN 239 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 3a12H1 ARG 240 H -0.16 0.48 -0.27 -0.55 8.46 7.95 3a12H1 ARG 240 HA -0.24 -0.03 0.38 -0.75 4.34 3.70 3a12H1 ARG 240 HB2 -0.47 0.13 0.17 -0.04 1.90 1.70 3a12H1 ARG 240 HB3 -1.37 -0.02 0.01 -0.04 1.80 0.38 3a12H1 ARG 240 HG2 -1.06 -0.12 -0.01 -0.04 1.67 0.43 3a12H1 ARG 240 HG3 -0.36 -0.03 0.02 -0.04 1.67 1.26 3a12H1 ARG 240 HD2 -0.38 0.16 -0.09 -0.04 3.22 2.87 3a12H1 ARG 240 HD3 -0.68 0.02 -0.05 -0.04 3.22 2.47 3a12H1 LEU 241 H -0.09 0.60 -0.07 -0.55 8.37 8.27 3a12H1 LEU 241 HA -0.03 0.04 0.52 -0.75 4.35 4.12 3a12H1 LEU 241 HB2 0.08 0.09 0.14 -0.04 1.64 1.91 3a12H1 LEU 241 HB3 0.20 0.02 -0.08 -0.04 1.64 1.74 3a12H1 LEU 241 HG -0.03 0.03 0.03 -0.04 1.64 1.62 3a12H1 LEU 241 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.75 3a12H1 LEU 241 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.82 3a12H1 GLU 242 H -0.05 0.48 -0.26 -0.55 8.60 8.23 3a12H1 GLU 242 HA -0.59 0.06 0.43 -0.75 4.29 3.44 3a12H1 GLU 242 HB2 0.03 0.03 0.10 -0.04 2.09 2.21 3a12H1 GLU 242 HB3 -0.02 0.12 0.17 -0.04 1.99 2.22 3a12H1 GLU 242 HG2 -0.05 -0.03 -0.16 -0.04 2.34 2.06 3a12H1 GLU 242 HG3 -0.04 0.01 0.04 -0.04 2.34 2.31 3a12H1 VAL 243 H -0.02 0.47 -0.11 -0.55 8.24 8.03 3a12H1 VAL 243 HA 0.03 0.00 0.42 -0.75 4.13 3.83 3a12H1 VAL 243 HB 0.22 0.14 0.16 -0.04 2.12 2.60 3a12H1 VAL 243 HG13 0.24 -0.02 -0.17 -0.04 0.97 0.97 3a12H1 VAL 243 HG23 0.09 0.01 0.02 -0.04 0.95 1.03 3a12H1 LEU 244 H 0.07 0.48 -0.21 -0.55 8.37 8.16 3a12H1 LEU 244 HA 0.13 -0.04 0.37 -0.75 4.35 4.05 3a12H1 LEU 244 HB2 -0.01 0.17 0.13 -0.04 1.64 1.88 3a12H1 LEU 244 HB3 0.03 0.01 -0.05 -0.04 1.64 1.59 3a12H1 LEU 244 HG 0.27 0.20 0.09 -0.04 1.64 2.16 3a12H1 LEU 244 HD13 0.02 0.04 0.06 -0.04 0.93 1.01 3a12H1 LEU 244 HD23 0.09 -0.04 0.02 -0.04 0.89 0.92 3a12H1 ALA 245 H -0.22 0.44 -0.23 -0.55 8.40 7.84 3a12H1 ALA 245 HA -0.08 0.17 0.38 -0.75 4.34 4.06 3a12H1 ALA 245 HB3 -0.53 0.00 0.11 -0.04 1.41 0.95 3a12H1 ASP 246 H -0.10 0.64 -0.02 -0.55 8.40 8.37 3a12H1 ASP 246 HA -0.01 0.03 0.47 -0.75 4.63 4.36 3a12H1 ASP 246 HB2 -0.01 0.05 0.13 -0.04 2.71 2.84 3a12H1 ASP 246 HB3 0.00 -0.08 0.05 -0.04 2.70 2.63 3a12H1 LEU 247 H 0.02 0.37 -0.43 -0.55 8.37 7.78 3a12H1 LEU 247 HA 0.03 0.09 0.70 -0.75 4.35 4.41 3a12H1 LEU 247 HB2 0.08 0.08 0.10 -0.04 1.64 1.86 3a12H1 LEU 247 HB3 0.06 -0.07 0.12 -0.04 1.64 1.71 3a12H1 LEU 247 HG 0.04 0.01 -0.08 -0.04 1.64 1.58 3a12H1 LEU 247 HD13 0.07 -0.02 -0.19 -0.04 0.93 0.75 3a12H1 LEU 247 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.86 3a12H1 GLY 248 H 0.02 0.39 -0.39 -0.55 8.43 7.90 3a12H1 GLY 248 HA2 0.03 0.09 0.35 -0.51 4.01 3.97 3a12H1 GLY 248 HA3 0.04 -0.03 0.44 -0.51 4.01 3.95 3a12H1 LEU 249 H 0.06 0.33 -0.13 -0.55 8.37 8.08 3a12H1 LEU 249 HA 0.10 0.08 0.54 -0.75 4.35 4.32 3a12H1 LEU 249 HB2 0.12 0.05 0.11 -0.04 1.64 1.88 3a12H1 LEU 249 HB3 0.18 -0.16 0.16 -0.04 1.64 1.78 3a12H1 LEU 249 HG 0.13 0.10 -0.11 -0.04 1.64 1.71 3a12H1 LEU 249 HD13 0.35 -0.01 0.02 -0.04 0.93 1.25 3a12H1 LEU 249 HD23 0.21 -0.01 -0.04 -0.04 0.89 1.01 3a12H1 LYS 250 H 0.12 -0.05 0.24 -0.55 8.42 8.17 3a12H1 LYS 250 HA -0.04 0.38 0.85 -0.75 4.32 4.75 3a12H1 LYS 250 HB2 0.12 -0.10 0.07 -0.04 1.87 1.92 3a12H1 LYS 250 HB3 -0.09 0.01 0.10 -0.04 1.79 1.77 3a12H1 LYS 250 HG2 0.03 0.18 -0.20 -0.04 1.46 1.43 3a12H1 LYS 250 HG3 0.08 -0.08 0.02 -0.04 1.46 1.44 3a12H1 LYS 250 HD2 0.04 -0.03 0.01 -0.04 1.69 1.67 3a12H1 LYS 250 HD3 0.05 0.03 0.03 -0.04 1.68 1.75 3a12H1 LYS 250 HE2 0.09 -0.05 0.13 -0.04 2.99 3.11 3a12H1 LYS 250 HE3 0.11 -0.09 0.03 -0.04 2.99 3.00 3a12H1 HIS 251 H 0.09 0.08 0.23 -0.55 8.41 8.26 3a12H1 HIS 251 HA -0.14 0.38 1.03 -0.75 4.63 5.15 3a12H1 HIS 251 HB2 0.07 0.02 -0.02 -0.04 3.26 3.29 3a12H1 HIS 251 HB3 -0.08 -0.12 -0.12 -0.04 3.20 2.84 3a12H1 HIS 251 HD2 -0.41 -0.08 -0.34 -0.04 6.97 6.09 3a12H1 HIS 251 HE1 0.01 0.08 -0.16 -0.04 7.75 7.63 3a12H1 ALA 252 H -0.07 0.66 0.34 -0.55 8.40 8.78 3a12H1 ALA 252 HA -0.12 0.15 0.80 -0.75 4.34 4.42 3a12H1 ALA 252 HB3 -0.05 0.02 -0.01 -0.04 1.41 1.33 3a12H1 MET 253 H -0.12 0.80 0.14 -0.55 8.47 8.75 3a12H1 MET 253 HA -0.05 0.31 1.01 -0.75 4.52 5.03 3a12H1 MET 253 HB2 -0.03 -0.02 -0.25 -0.04 2.15 1.81 3a12H1 MET 253 HB3 -0.10 -0.00 -0.67 -0.04 2.03 1.22 3a12H1 MET 253 HG2 -0.04 -0.16 -0.44 -0.04 2.63 1.95 3a12H1 MET 253 HG3 0.08 0.00 -0.16 -0.04 2.56 2.44 3a12H1 MET 253 HE3 -0.15 -0.06 -0.26 -0.04 2.10 1.59 3a12H1 VAL 254 H -0.08 0.65 0.33 -0.55 8.24 8.59 3a12H1 VAL 254 HA -0.08 0.10 0.90 -0.75 4.13 4.30 3a12H1 VAL 254 HB -0.13 -0.02 -0.03 -0.04 2.12 1.90 3a12H1 VAL 254 HG13 -0.09 -0.01 -0.27 -0.04 0.97 0.56 3a12H1 VAL 254 HG23 -0.08 0.04 -0.32 -0.04 0.95 0.55 3a12H1 ASP 255 H -0.08 0.18 0.09 -0.55 8.40 8.05 3a12H1 ASP 255 HA -0.04 0.17 0.87 -0.75 4.63 4.88 3a12H1 ASP 255 HB2 -0.06 -0.00 0.22 -0.04 2.71 2.83 3a12H1 ASP 255 HB3 -0.03 -0.04 0.10 -0.04 2.70 2.69 3a12H1 VAL 256 H -0.21 0.55 0.25 -0.55 8.24 8.28 3a12H1 VAL 256 HA -0.23 0.06 0.08 -0.75 4.13 3.29 3a12H1 VAL 256 HB -0.79 0.03 -0.09 -0.04 2.12 1.23 3a12H1 VAL 256 HG13 -0.35 0.05 -0.04 -0.04 0.97 0.58 3a12H1 VAL 256 HG23 -0.73 0.05 -0.10 -0.04 0.95 0.13 3a12H1 VAL 257 H -0.16 0.13 -0.04 -0.55 8.24 7.63 3a12H1 VAL 257 HA -0.12 0.09 0.41 -0.75 4.13 3.76 3a12H1 VAL 257 HB 0.01 0.16 -0.04 -0.04 2.12 2.21 3a12H1 VAL 257 HG13 0.22 0.00 -0.23 -0.04 0.97 0.92 3a12H1 VAL 257 HG23 0.09 -0.02 -0.02 -0.04 0.95 0.97 3a12H1 ILE 258 H -0.05 0.04 -0.23 -0.55 8.25 7.46 3a12H1 ILE 258 HA -0.01 0.08 0.41 -0.75 4.18 3.90 3a12H1 ILE 258 HB -0.04 -0.04 0.05 -0.04 1.89 1.83 3a12H1 ILE 258 HG12 0.00 0.02 -0.03 -0.04 1.49 1.44 3a12H1 ILE 258 HG13 0.01 0.02 -0.06 -0.04 1.21 1.13 3a12H1 ILE 258 HG23 -0.02 0.01 -0.19 -0.04 0.93 0.68 3a12H1 ILE 258 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.72 3a12H1 THR 259 H -0.09 0.56 -0.09 -0.55 8.28 8.11 3a12H1 THR 259 HA -0.05 -0.03 0.39 -0.75 4.39 3.95 3a12H1 THR 259 HB -0.12 0.04 0.05 -0.04 4.32 4.25 3a12H1 THR 259 HG23 -0.04 -0.00 -0.18 -0.04 1.22 0.97 3a12H1 GLY 260 H -0.21 0.48 -0.25 -0.55 8.43 7.91 3a12H1 GLY 260 HA2 -0.36 0.11 0.31 -0.51 4.01 3.55 3a12H1 GLY 260 HA3 -0.09 0.11 0.47 -0.51 4.01 3.99 3a12H1 TRP 261 H -0.07 0.20 0.14 -0.55 7.97 7.69 3a12H1 TRP 261 HA 0.10 0.09 0.30 -0.75 4.62 4.36 3a12H1 TRP 261 HB2 0.04 0.02 0.05 -0.04 3.23 3.29 3a12H1 TRP 261 HB3 0.05 0.01 -0.01 -0.04 3.23 3.24 3a12H1 TRP 261 HD1 0.01 0.03 0.04 -0.04 7.22 7.26 3a12H1 TRP 261 HE1 -0.04 0.05 -0.02 -0.04 10.20 10.15 3a12H1 TRP 261 HE3 0.07 -0.03 -0.07 -0.04 7.59 7.53 3a12H1 TRP 261 HZ2 -0.09 0.01 -0.07 -0.04 7.44 7.24 3a12H1 TRP 261 HZ3 -0.23 0.03 -0.18 -0.04 7.13 6.71 3a12H1 TRP 261 HH2 -0.69 0.01 -0.08 -0.04 7.19 6.39 3a12H1 GLY 262 H 0.18 0.12 -0.10 -0.55 8.43 8.09 3a12H1 GLY 262 HA2 0.14 0.08 0.38 -0.51 4.01 4.09 3a12H1 GLY 262 HA3 0.10 0.06 0.30 -0.51 4.01 3.96 3a12H1 ALA 263 H 0.08 0.23 -0.26 -0.55 8.40 7.90 3a12H1 ALA 263 HA 0.10 0.19 0.83 -0.75 4.34 4.71 3a12H1 ALA 263 HB3 0.06 0.03 0.00 -0.04 1.41 1.46 3a12H1 LEU 264 H 0.11 0.25 -0.24 -0.55 8.37 7.95 3a12H1 LEU 264 HA 0.04 0.01 0.12 -0.75 4.35 3.77 3a12H1 LEU 264 HB2 0.04 0.30 0.07 -0.04 1.64 2.01 3a12H1 LEU 264 HB3 0.18 0.03 0.00 -0.04 1.64 1.81 3a12H1 LEU 264 HG 0.07 0.03 -0.14 -0.04 1.64 1.55 3a12H1 LEU 264 HD13 -0.07 -0.02 -0.07 -0.04 0.93 0.73 3a12H1 LEU 264 HD23 -0.04 0.01 -0.12 -0.04 0.89 0.70 3a12H1 ARG 265 H 0.16 0.19 -0.19 -0.55 8.46 8.07 3a12H1 ARG 265 HA 0.11 0.16 0.39 -0.75 4.34 4.24 3a12H1 ARG 265 HB2 0.16 -0.00 0.09 -0.04 1.90 2.11 3a12H1 ARG 265 HB3 0.12 -0.00 0.04 -0.04 1.80 1.92 3a12H1 ARG 265 HG2 0.07 -0.03 -0.05 -0.04 1.67 1.63 3a12H1 ARG 265 HG3 0.12 0.09 0.10 -0.04 1.67 1.93 3a12H1 ARG 265 HD2 0.03 -0.03 0.04 -0.04 3.22 3.22 3a12H1 ARG 265 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.19 3a12H1 TYR 266 H 0.20 0.13 -0.23 -0.55 8.29 7.84 3a12H1 TYR 266 HA 0.01 0.09 0.53 -0.75 4.56 4.44 3a12H1 TYR 266 HB2 0.01 0.02 0.10 -0.04 3.06 3.15 3a12H1 TYR 266 HB3 0.01 0.10 0.14 -0.04 2.98 3.19 3a12H1 TYR 266 HD2 -0.00 0.02 -0.03 -0.04 7.15 7.09 3a12H1 TYR 266 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.74 3a12H1 ILE 267 H 0.08 0.52 -0.13 -0.55 8.25 8.18 3a12H1 ILE 267 HA -0.20 0.01 0.36 -0.75 4.18 3.59 3a12H1 ILE 267 HB -0.00 0.11 0.02 -0.04 1.89 1.99 3a12H1 ILE 267 HG12 0.11 0.14 -0.03 -0.04 1.49 1.67 3a12H1 ILE 267 HG13 0.02 -0.06 -0.11 -0.04 1.21 1.01 3a12H1 ILE 267 HG23 -0.05 -0.01 -0.21 -0.04 0.93 0.62 3a12H1 ILE 267 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.75 3a12H1 ARG 268 H -0.00 0.47 -0.26 -0.55 8.46 8.11 3a12H1 ARG 268 HA -0.02 0.01 0.40 -0.75 4.34 3.97 3a12H1 ARG 268 HB2 0.03 -0.08 -0.04 -0.04 1.90 1.76 3a12H1 ARG 268 HB3 0.04 0.06 0.15 -0.04 1.80 2.01 3a12H1 ARG 268 HG2 0.02 -0.07 -0.03 -0.04 1.67 1.55 3a12H1 ARG 268 HG3 0.05 0.01 -0.26 -0.04 1.67 1.43 3a12H1 ARG 268 HD2 0.06 0.03 0.05 -0.04 3.22 3.32 3a12H1 ARG 268 HD3 0.02 -0.05 -0.47 -0.04 3.22 2.68 3a12H1 ASP 269 H -0.04 0.62 -0.05 -0.55 8.40 8.38 3a12H1 ASP 269 HA -0.04 0.08 0.48 -0.75 4.63 4.39 3a12H1 ASP 269 HB2 -0.06 0.01 0.21 -0.04 2.71 2.82 3a12H1 ASP 269 HB3 -0.06 -0.05 0.03 -0.04 2.70 2.58 3a12H1 LEU 270 H -0.29 0.62 -0.15 -0.55 8.37 8.01 3a12H1 LEU 270 HA -0.32 0.01 0.46 -0.75 4.35 3.75 3a12H1 LEU 270 HB2 -0.66 0.06 0.11 -0.04 1.64 1.12 3a12H1 LEU 270 HB3 -0.27 0.07 0.10 -0.04 1.64 1.49 3a12H1 LEU 270 HG -0.15 0.02 -0.13 -0.04 1.64 1.34 3a12H1 LEU 270 HD13 -0.35 -0.01 0.01 -0.04 0.93 0.54 3a12H1 LEU 270 HD23 -0.16 -0.03 -0.04 -0.04 0.89 0.62 3a12H1 ALA 271 H -0.09 0.62 -0.15 -0.55 8.40 8.24 3a12H1 ALA 271 HA 0.11 -0.02 0.37 -0.75 4.34 4.05 3a12H1 ALA 271 HB3 0.00 0.03 0.05 -0.04 1.41 1.45 3a12H1 ALA 272 H -0.03 0.50 -0.25 -0.55 8.40 8.08 3a12H1 ALA 272 HA 0.07 0.04 0.45 -0.75 4.34 4.15 3a12H1 ALA 272 HB3 -0.02 0.03 0.13 -0.04 1.41 1.51 3a12H1 ASP 273 H -0.10 0.54 -0.06 -0.55 8.40 8.22 3a12H1 ASP 273 HA -0.06 0.01 0.42 -0.75 4.63 4.24 3a12H1 ASP 273 HB2 -0.33 0.12 0.14 -0.04 2.71 2.60 3a12H1 ASP 273 HB3 -0.19 -0.08 0.02 -0.04 2.70 2.41 3a12H1 TYR 274 H -0.01 0.36 -0.38 -0.55 8.29 7.71 3a12H1 TYR 274 HA 0.01 0.04 0.56 -0.75 4.56 4.43 3a12H1 TYR 274 HB2 -0.00 0.07 0.06 -0.04 3.06 3.14 3a12H1 TYR 274 HB3 0.01 -0.02 0.03 -0.04 2.98 2.97 3a12H1 TYR 274 HD2 -0.01 0.02 -0.10 -0.04 7.15 7.01 3a12H1 TYR 274 HE2 -0.01 -0.06 -0.10 -0.04 6.85 6.63 3a12H1 GLY 275 H 0.11 0.38 -0.53 -0.55 8.43 7.85 3a12H1 GLY 275 HA2 0.20 0.01 0.28 -0.51 4.01 3.99 3a12H1 GLY 275 HA3 0.16 0.03 0.46 -0.51 4.01 4.15 3a12H1 LEU 276 H 0.15 0.67 -0.02 -0.55 8.37 8.62 3a12H1 LEU 276 HA -0.10 0.29 0.84 -0.75 4.35 4.62 3a12H1 LEU 276 HB2 0.04 -0.10 -0.02 -0.04 1.64 1.52 3a12H1 LEU 276 HB3 -0.06 -0.08 -0.30 -0.04 1.64 1.17 3a12H1 LEU 276 HG 0.08 0.12 -0.42 -0.04 1.64 1.38 3a12H1 LEU 276 HD13 0.04 -0.04 -0.12 -0.04 0.93 0.77 3a12H1 LEU 276 HD23 -0.01 0.02 -0.43 -0.04 0.89 0.43 3a12H1 ALA 277 H -0.66 0.59 0.27 -0.55 8.40 8.06 3a12H1 ALA 277 HA -0.19 0.01 0.65 -0.75 4.34 4.05 3a12H1 ALA 277 HB3 -1.03 0.01 0.06 -0.04 1.41 0.41 3a12H1 ILE 278 H -0.07 0.08 0.23 -0.55 8.25 7.94 3a12H1 ILE 278 HA -0.09 0.33 0.99 -0.75 4.18 4.66 3a12H1 ILE 278 HB -0.05 -0.18 0.26 -0.04 1.89 1.88 3a12H1 ILE 278 HG12 -0.04 0.03 -0.15 -0.04 1.49 1.29 3a12H1 ILE 278 HG13 -0.02 0.07 -0.08 -0.04 1.21 1.15 3a12H1 ILE 278 HG23 -0.09 -0.01 -0.22 -0.04 0.93 0.56 3a12H1 ILE 278 HD13 -0.01 0.06 0.00 -0.04 0.88 0.89 3a12H1 HIS 279 H -0.08 0.69 0.30 -0.55 8.41 8.77 3a12H1 HIS 279 HA -0.27 0.16 0.99 -0.75 4.63 4.77 3a12H1 HIS 279 HB2 -0.99 0.04 -0.09 -0.04 3.26 2.18 3a12H1 HIS 279 HB3 -0.40 -0.08 0.01 -0.04 3.20 2.69 3a12H1 HIS 279 HD2 -0.05 -0.10 -0.39 -0.04 6.97 6.38 3a12H1 HIS 279 HE1 -0.04 -0.01 -0.28 -0.04 7.75 7.38 3a12H1 GLY 280 H -0.49 0.99 0.32 -0.55 8.43 8.70 3a12H1 GLY 280 HA2 -0.23 0.13 0.81 -0.51 4.01 4.21 3a12H1 GLY 280 HA3 -0.31 0.02 0.38 -0.51 4.01 3.58 3a12H1 HIS 281 H -0.11 0.76 0.46 -0.55 8.41 8.97 3a12H1 HIS 281 HA -0.44 0.14 0.94 -0.75 4.63 4.52 3a12H1 HIS 281 HB2 -0.13 0.14 -0.05 -0.04 3.26 3.19 3a12H1 HIS 281 HB3 -0.15 -0.03 0.10 -0.04 3.20 3.07 3a12H1 HIS 281 HD2 -0.30 0.13 -0.05 -0.04 6.97 6.70 3a12H1 HIS 281 HE1 -0.06 -0.02 0.02 -0.04 7.75 7.64 3a12H1 ARG 282 H -0.72 0.20 0.15 -0.55 8.46 7.53 3a12H1 ARG 282 HA -0.17 0.10 0.63 -0.75 4.34 4.14 3a12H1 ARG 282 HB2 -0.18 -0.01 0.15 -0.04 1.90 1.82 3a12H1 ARG 282 HB3 -0.25 0.14 0.01 -0.04 1.80 1.67 3a12H1 ARG 282 HG2 -0.36 -0.03 0.06 -0.04 1.67 1.30 3a12H1 ARG 282 HG3 -0.13 -0.13 -0.17 -0.04 1.67 1.21 3a12H1 ARG 282 HD2 -1.25 -0.08 -0.02 -0.04 3.22 1.82 3a12H1 ARG 282 HD3 -0.35 0.38 0.02 -0.04 3.22 3.22 3a12H1 ALA 283 H 0.26 0.08 -0.30 -0.55 8.40 7.90 3a12H1 ALA 283 HA 0.10 -0.02 0.39 -0.75 4.34 4.06 3a12H1 ALA 283 HB3 0.19 0.03 0.04 -0.04 1.41 1.63 3a12H1 MET 284 H -0.02 0.08 0.20 -0.55 8.47 8.18 3a12H1 MET 284 HA -0.07 0.00 0.35 -0.75 4.52 4.05 3a12H1 MET 284 HB2 0.01 -0.03 -0.14 -0.04 2.15 1.95 3a12H1 MET 284 HB3 0.02 0.23 0.28 -0.04 2.03 2.52 3a12H1 MET 284 HG2 0.04 -0.04 0.14 -0.04 2.63 2.73 3a12H1 MET 284 HG3 0.02 -0.01 0.08 -0.04 2.56 2.60 3a12H1 MET 284 HE3 0.02 -0.00 -0.04 -0.04 2.10 2.04 3a12H1 HIS 285 H 0.02 0.57 -0.09 -0.55 8.41 8.37 3a12H1 HIS 285 HA -0.75 0.13 0.42 -0.75 4.63 3.68 3a12H1 HIS 285 HB2 -0.27 0.02 0.07 -0.04 3.26 3.05 3a12H1 HIS 285 HB3 -0.15 0.16 0.16 -0.04 3.20 3.33 3a12H1 HIS 285 HD2 -0.14 0.05 -0.06 -0.04 6.97 6.78 3a12H1 HIS 285 HE1 -0.07 0.07 -0.10 -0.04 7.75 7.61 3a12H1 ALA 286 H -0.95 0.06 -0.17 -0.55 8.40 6.79 3a12H1 ALA 286 HA -0.48 0.02 0.32 -0.75 4.34 3.45 3a12H1 ALA 286 HB3 -0.41 0.03 0.05 -0.04 1.41 1.03 3a12H1 ALA 287 H -0.30 0.27 -0.49 -0.55 8.40 7.33 3a12H1 ALA 287 HA -0.05 0.05 0.46 -0.75 4.34 4.04 3a12H1 ALA 287 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 3a12H1 PHE 288 H -0.56 0.39 -0.18 -0.55 8.34 7.44 3a12H1 PHE 288 HA 0.00 0.26 0.99 -0.75 4.62 5.11 3a12H1 PHE 288 HB2 -0.09 -0.07 0.19 -0.04 3.15 3.14 3a12H1 PHE 288 HB3 -0.04 0.05 -0.09 -0.04 3.06 2.93 3a12H1 PHE 288 HD2 0.01 -0.02 -0.13 -0.04 7.28 7.10 3a12H1 PHE 288 HE2 0.08 -0.01 -0.06 -0.04 7.38 7.34 3a12H1 PHE 288 HZ 0.11 -0.06 -0.03 -0.04 7.32 7.30 3a12H1 THR 289 H -0.31 0.28 0.22 -0.55 8.28 7.91 3a12H1 THR 289 HA 0.13 0.45 0.94 -0.75 4.39 5.15 3a12H1 THR 289 HB 0.10 -0.20 0.15 -0.04 4.32 4.33 3a12H1 THR 289 HG23 -0.02 0.10 -0.05 -0.04 1.22 1.22 3a12H1 ARG 290 H -0.03 0.19 -0.15 -0.55 8.46 7.92 3a12H1 ARG 290 HA 0.02 0.04 0.37 -0.75 4.34 4.02 3a12H1 ARG 290 HB2 -0.07 -0.04 0.13 -0.04 1.90 1.89 3a12H1 ARG 290 HB3 -0.00 0.09 0.06 -0.04 1.80 1.90 3a12H1 ARG 290 HG2 0.02 0.02 -0.07 -0.04 1.67 1.60 3a12H1 ARG 290 HG3 0.00 -0.07 0.01 -0.04 1.67 1.57 3a12H1 ARG 290 HD2 -0.04 -0.08 0.01 -0.04 3.22 3.07 3a12H1 ARG 290 HD3 -0.01 0.07 -0.01 -0.04 3.22 3.23 3a12H1 ASN 291 H 0.07 0.13 -0.12 -0.55 8.53 8.07 3a12H1 ASN 291 HA 0.10 0.10 0.53 -0.75 4.76 4.74 3a12H1 ASN 291 HB2 0.12 -0.01 0.09 -0.04 2.88 3.03 3a12H1 ASN 291 HB3 0.17 0.42 0.22 -0.04 2.79 3.57 3a12H1 ASN 291 HD21 0.17 0.03 -0.09 -0.04 7.03 7.10 3a12H1 ASN 291 HD22 0.17 0.07 -0.02 -0.04 7.74 7.92 3a12H1 PRO 292 HA -0.05 0.08 0.15 -0.51 4.44 4.11 3a12H1 PRO 292 HB2 -0.42 0.02 -0.05 -0.04 2.28 1.79 3a12H1 PRO 292 HB3 -0.14 -0.03 0.08 -0.04 2.02 1.89 3a12H1 PRO 292 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 3a12H1 PRO 292 HG3 -0.00 0.06 0.13 -0.04 2.03 2.18 3a12H1 PRO 292 HD2 0.18 0.06 0.11 -0.04 3.68 3.99 3a12H1 PRO 292 HD3 0.08 0.20 0.34 -0.04 3.65 4.24 3a12H1 TYR 293 H 0.21 0.03 -0.66 -0.55 8.29 7.32 3a12H1 TYR 293 HA 0.15 0.19 0.73 -0.75 4.56 4.88 3a12H1 TYR 293 HB2 0.12 0.00 -0.09 -0.04 3.06 3.04 3a12H1 TYR 293 HB3 0.14 0.02 -0.01 -0.04 2.98 3.09 3a12H1 TYR 293 HD2 0.10 -0.00 -0.11 -0.04 7.15 7.09 3a12H1 TYR 293 HE2 0.07 -0.04 -0.10 -0.04 6.85 6.74 3a12H1 HIS 294 H 0.23 0.53 -0.24 -0.55 8.41 8.39 3a12H1 HIS 294 HA 0.23 0.11 0.16 -0.75 4.63 4.38 3a12H1 HIS 294 HB2 0.18 0.05 -0.36 -0.04 3.26 3.09 3a12H1 HIS 294 HB3 0.13 -0.06 -0.04 -0.04 3.20 3.20 3a12H1 HIS 294 HD2 0.07 -0.06 -0.10 -0.04 6.97 6.85 3a12H1 HIS 294 HE1 0.21 0.42 0.16 -0.04 7.75 8.50 3a12H1 GLY 295 H -0.17 0.58 0.37 -0.55 8.43 8.67 3a12H1 GLY 295 HA2 -0.33 -0.02 0.41 -0.51 4.01 3.56 3a12H1 GLY 295 HA3 0.05 0.41 1.09 -0.51 4.01 5.06 3a12H1 ILE 296 H 0.22 0.55 0.22 -0.55 8.25 8.69 3a12H1 ILE 296 HA 0.16 0.13 0.99 -0.75 4.18 4.70 3a12H1 ILE 296 HB 0.23 -0.06 0.05 -0.04 1.89 2.07 3a12H1 ILE 296 HG12 0.20 0.05 0.01 -0.04 1.49 1.70 3a12H1 ILE 296 HG13 -0.20 -0.07 -0.44 -0.04 1.21 0.46 3a12H1 ILE 296 HG23 0.12 0.02 -0.11 -0.04 0.93 0.93 3a12H1 ILE 296 HD13 -0.20 0.01 -0.03 -0.04 0.88 0.62 3a12H1 SER 297 H 0.12 0.73 0.25 -0.55 8.46 9.02 3a12H1 SER 297 HA 0.11 0.14 0.46 -0.75 4.49 4.44 3a12H1 SER 297 HB2 0.09 0.12 0.15 -0.04 3.95 4.26 3a12H1 SER 297 HB3 0.15 0.03 0.23 -0.04 3.93 4.29 3a12H1 MET 298 H 0.08 0.24 0.22 -0.55 8.47 8.47 3a12H1 MET 298 HA 0.06 0.06 0.50 -0.75 4.52 4.39 3a12H1 MET 298 HB2 0.02 0.02 0.13 -0.04 2.15 2.27 3a12H1 MET 298 HB3 0.01 0.01 0.08 -0.04 2.03 2.09 3a12H1 MET 298 HG2 -0.13 0.07 0.02 -0.04 2.63 2.55 3a12H1 MET 298 HG3 -0.07 0.02 -0.04 -0.04 2.56 2.42 3a12H1 MET 298 HE3 -0.08 0.02 0.02 -0.04 2.10 2.02 3a12H1 PHE 299 H 0.16 0.06 -0.28 -0.55 8.34 7.73 3a12H1 PHE 299 HA -0.16 0.10 0.43 -0.75 4.62 4.24 3a12H1 PHE 299 HB2 -0.14 -0.05 0.06 -0.04 3.15 2.98 3a12H1 PHE 299 HB3 -0.03 0.12 0.07 -0.04 3.06 3.18 3a12H1 PHE 299 HD2 -0.28 -0.01 -0.20 -0.04 7.28 6.74 3a12H1 PHE 299 HE2 -0.45 0.03 -0.02 -0.04 7.38 6.89 3a12H1 PHE 299 HZ -1.02 0.07 -0.05 -0.04 7.32 6.28 3a12H1 VAL 300 H 0.14 0.19 -0.23 -0.55 8.24 7.80 3a12H1 VAL 300 HA -0.09 0.06 0.42 -0.75 4.13 3.77 3a12H1 VAL 300 HB 0.05 0.14 0.03 -0.04 2.12 2.30 3a12H1 VAL 300 HG13 -0.11 -0.00 -0.21 -0.04 0.97 0.61 3a12H1 VAL 300 HG23 0.06 0.00 -0.28 -0.04 0.95 0.69 3a12H1 LEU 301 H 0.03 0.35 -0.20 -0.55 8.37 8.00 3a12H1 LEU 301 HA -0.13 -0.01 0.35 -0.75 4.35 3.81 3a12H1 LEU 301 HB2 0.08 0.06 0.13 -0.04 1.64 1.87 3a12H1 LEU 301 HB3 0.16 -0.02 -0.08 -0.04 1.64 1.66 3a12H1 LEU 301 HG 0.21 -0.05 -0.04 -0.04 1.64 1.72 3a12H1 LEU 301 HD13 0.26 0.02 -0.11 -0.04 0.93 1.06 3a12H1 LEU 301 HD23 0.41 0.00 -0.05 -0.04 0.89 1.21 3a12H1 ALA 302 H -0.11 0.65 -0.15 -0.55 8.40 8.24 3a12H1 ALA 302 HA -0.03 -0.05 0.27 -0.75 4.34 3.78 3a12H1 ALA 302 HB3 -0.24 0.03 0.08 -0.04 1.41 1.24 3a12H1 LYS 303 H -0.34 0.47 -0.24 -0.55 8.42 7.75 3a12H1 LYS 303 HA -0.19 0.13 0.37 -0.75 4.32 3.89 3a12H1 LYS 303 HB2 -0.43 0.00 0.12 -0.04 1.87 1.52 3a12H1 LYS 303 HB3 -0.30 0.04 0.17 -0.04 1.79 1.66 3a12H1 LYS 303 HG2 -0.23 -0.06 -0.19 -0.04 1.46 0.93 3a12H1 LYS 303 HG3 0.05 0.07 0.03 -0.04 1.46 1.57 3a12H1 LYS 303 HD2 -0.37 -0.03 0.07 -0.04 1.69 1.33 3a12H1 LYS 303 HD3 -0.42 -0.04 0.04 -0.04 1.68 1.21 3a12H1 LYS 303 HE2 -0.14 0.04 0.02 -0.04 2.99 2.87 3a12H1 LYS 303 HE3 -0.24 -0.06 0.03 -0.04 2.99 2.68 3a12H1 LEU 304 H -0.23 0.61 -0.03 -0.55 8.37 8.17 3a12H1 LEU 304 HA -0.26 0.04 0.39 -0.75 4.35 3.77 3a12H1 LEU 304 HB2 -0.18 0.02 0.08 -0.04 1.64 1.52 3a12H1 LEU 304 HB3 -0.13 -0.09 -0.02 -0.04 1.64 1.35 3a12H1 LEU 304 HG -0.29 0.20 0.01 -0.04 1.64 1.52 3a12H1 LEU 304 HD13 -0.52 -0.03 -0.11 -0.04 0.93 0.22 3a12H1 LEU 304 HD23 -0.32 -0.01 -0.07 -0.04 0.89 0.45 3a12H1 TYR 305 H -0.14 0.74 -0.11 -0.55 8.29 8.22 3a12H1 TYR 305 HA 0.06 -0.05 0.35 -0.75 4.56 4.17 3a12H1 TYR 305 HB2 -0.06 0.17 0.01 -0.04 3.06 3.15 3a12H1 TYR 305 HB3 -0.06 -0.10 -0.03 -0.04 2.98 2.76 3a12H1 TYR 305 HD2 -0.02 0.03 -0.17 -0.04 7.15 6.95 3a12H1 TYR 305 HE2 -0.38 -0.03 -0.14 -0.04 6.85 6.26 3a12H1 ARG 306 H -0.03 0.53 -0.24 -0.55 8.46 8.16 3a12H1 ARG 306 HA -0.04 0.06 0.52 -0.75 4.34 4.13 3a12H1 ARG 306 HB2 -0.15 0.01 0.14 -0.04 1.90 1.85 3a12H1 ARG 306 HB3 -0.12 0.12 0.18 -0.04 1.80 1.93 3a12H1 ARG 306 HG2 -0.13 -0.04 -0.18 -0.04 1.67 1.28 3a12H1 ARG 306 HG3 -0.17 -0.05 0.09 -0.04 1.67 1.50 3a12H1 ARG 306 HD2 -0.45 -0.03 0.17 -0.04 3.22 2.87 3a12H1 ARG 306 HD3 -0.73 -0.05 0.01 -0.04 3.22 2.41 3a12H1 LEU 307 H -0.12 0.50 -0.10 -0.55 8.37 8.10 3a12H1 LEU 307 HA -0.07 0.08 0.34 -0.75 4.35 3.95 3a12H1 LEU 307 HB2 -0.65 0.03 0.17 -0.04 1.64 1.15 3a12H1 LEU 307 HB3 -1.44 -0.07 0.00 -0.04 1.64 0.09 3a12H1 LEU 307 HG -0.12 0.25 0.08 -0.04 1.64 1.81 3a12H1 LEU 307 HD13 -0.31 -0.05 -0.07 -0.04 0.93 0.45 3a12H1 LEU 307 HD23 0.02 0.01 0.01 -0.04 0.89 0.90 3a12H1 ILE 308 H -0.01 0.51 -0.12 -0.55 8.25 8.08 3a12H1 ILE 308 HA 0.33 -0.03 0.43 -0.75 4.18 4.15 3a12H1 ILE 308 HB 0.21 0.03 0.06 -0.04 1.89 2.15 3a12H1 ILE 308 HG12 0.40 -0.05 0.00 -0.04 1.49 1.80 3a12H1 ILE 308 HG13 0.21 0.17 0.04 -0.04 1.21 1.59 3a12H1 ILE 308 HG23 0.18 -0.04 -0.25 -0.04 0.93 0.77 3a12H1 ILE 308 HD13 0.47 -0.06 -0.10 -0.04 0.88 1.15 3a12H1 GLY 309 H 0.07 0.43 -0.23 -0.55 8.43 8.16 3a12H1 GLY 309 HA2 0.03 0.13 -0.30 -0.51 4.01 3.36 3a12H1 GLY 309 HA3 0.05 0.27 0.48 -0.51 4.01 4.31 3a12H1 ILE 310 H 0.04 0.56 0.16 -0.55 8.25 8.46 3a12H1 ILE 310 HA -0.04 0.01 0.66 -0.75 4.18 4.06 3a12H1 ILE 310 HB -0.04 0.02 -0.11 -0.04 1.89 1.72 3a12H1 ILE 310 HG12 0.08 0.22 0.08 -0.04 1.49 1.83 3a12H1 ILE 310 HG13 -0.18 -0.11 -0.04 -0.04 1.21 0.83 3a12H1 ILE 310 HG23 -0.18 -0.03 -0.07 -0.04 0.93 0.61 3a12H1 ILE 310 HD13 -0.06 -0.00 -0.17 -0.04 0.88 0.60 3a12H1 ASP 311 H -0.05 0.25 0.32 -0.55 8.40 8.37 3a12H1 ASP 311 HA 0.01 0.13 0.57 -0.75 4.63 4.59 3a12H1 ASP 311 HB2 -0.02 0.13 0.20 -0.04 2.71 2.97 3a12H1 ASP 311 HB3 0.06 0.02 0.09 -0.04 2.70 2.83 3a12H1 GLN 312 H -0.11 0.30 0.16 -0.55 8.47 8.27 3a12H1 GLN 312 HA 0.02 0.30 0.82 -0.75 4.36 4.74 3a12H1 GLN 312 HB2 -0.20 -0.16 0.07 -0.04 2.15 1.81 3a12H1 GLN 312 HB3 -0.05 0.05 -0.06 -0.04 2.02 1.91 3a12H1 GLN 312 HG2 0.17 0.09 -0.17 -0.04 2.40 2.44 3a12H1 GLN 312 HG3 0.06 -0.14 -0.75 -0.04 2.39 1.52 3a12H1 GLN 312 HE21 -1.43 0.00 -0.23 -0.04 6.97 5.26 3a12H1 GLN 312 HE22 0.05 -0.07 -0.17 -0.04 7.69 7.46 3a12H1 LEU 313 H -0.09 0.81 0.19 -0.55 8.37 8.74 3a12H1 LEU 313 HA -0.23 0.20 0.95 -0.75 4.35 4.51 3a12H1 LEU 313 HB2 -0.12 0.00 -0.29 -0.04 1.64 1.19 3a12H1 LEU 313 HB3 -0.09 0.07 -0.11 -0.04 1.64 1.47 3a12H1 LEU 313 HG -0.10 0.15 -0.19 -0.04 1.64 1.45 3a12H1 LEU 313 HD13 -0.27 -0.01 -0.07 -0.04 0.93 0.54 3a12H1 LEU 313 HD23 0.05 -0.00 -0.15 -0.04 0.89 0.75 3a12H1 HIS 314 H 0.00 0.27 0.23 -0.55 8.41 8.36 3a12H1 HIS 314 HA -0.11 0.22 0.75 -0.75 4.63 4.74 3a12H1 HIS 314 HB2 -0.27 -0.16 0.21 -0.04 3.26 3.00 3a12H1 HIS 314 HB3 -0.17 -0.02 0.05 -0.04 3.20 3.02 3a12H1 HIS 314 HD2 -0.29 0.15 -0.07 -0.04 6.97 6.72 3a12H1 HIS 314 HE1 0.17 -0.04 -0.16 -0.04 7.75 7.68 3a12H1 VAL 315 H -0.08 0.42 0.40 -0.55 8.24 8.43 3a12H1 VAL 315 HA -0.11 0.16 0.93 -0.75 4.13 4.36 3a12H1 VAL 315 HB -0.08 -0.06 0.03 -0.04 2.12 1.97 3a12H1 VAL 315 HG13 -0.09 0.06 -0.27 -0.04 0.97 0.62 3a12H1 VAL 315 HG23 -0.07 0.03 -0.10 -0.04 0.95 0.77 3a12H1 GLY 316 H -0.06 0.14 0.28 -0.55 8.43 8.25 3a12H1 GLY 316 HA2 -0.01 0.03 0.33 -0.51 4.01 3.84 3a12H1 GLY 316 HA3 -0.02 0.18 0.90 -0.51 4.01 4.56 3a12H1 THR 317 H -0.01 0.14 0.14 -0.55 8.28 8.00 3a12H1 THR 317 HA -0.03 0.28 0.82 -0.75 4.39 4.70 3a12H1 THR 317 HB -0.03 0.09 0.01 -0.04 4.32 4.35 3a12H1 THR 317 HG23 -0.02 0.04 -0.23 -0.04 1.22 0.97 3a12H1 ALA 318 H -0.00 0.01 -0.02 -0.55 8.40 7.84 3a12H1 ALA 318 HA 0.01 0.04 0.07 -0.75 4.34 3.71 3a12H1 ALA 318 HB3 0.00 0.11 0.01 -0.04 1.41 1.49 3a12H1 GLY 319 H 0.01 0.01 -0.13 -0.55 8.43 7.78 3a12H1 GLY 319 HA2 0.02 0.05 0.33 -0.51 4.01 3.90 3a12H1 GLY 319 HA3 0.02 0.15 0.75 -0.51 4.01 4.42 3a12H1 ALA 320 H -0.01 0.21 -0.57 -0.55 8.40 7.49 3a12H1 ALA 320 HA -0.01 0.09 0.25 -0.75 4.34 3.91 3a12H1 ALA 320 HB3 -0.05 0.02 0.02 -0.04 1.41 1.36 3a12H1 GLY 321 H -0.01 -0.16 -0.37 -0.55 8.43 7.33 3a12H1 GLY 321 HA2 -0.04 0.28 0.58 -0.51 4.01 4.31 3a12H1 GLY 321 HA3 -0.02 0.02 0.25 -0.51 4.01 3.75 3a12H1 LYS 322 H -0.00 0.12 -0.21 -0.55 8.42 7.77 3a12H1 LYS 322 HA 0.01 0.45 0.22 -0.75 4.32 4.24 3a12H1 LYS 322 HB2 0.02 -0.09 -0.08 -0.04 1.87 1.67 3a12H1 LYS 322 HB3 0.01 -0.02 -0.12 -0.04 1.79 1.62 3a12H1 LYS 322 HG2 0.02 -0.05 -0.19 -0.04 1.46 1.19 3a12H1 LYS 322 HG3 0.02 0.02 -0.23 -0.04 1.46 1.23 3a12H1 LYS 322 HD2 0.02 0.06 -0.04 -0.04 1.69 1.69 3a12H1 LYS 322 HD3 0.01 -0.15 -0.03 -0.04 1.68 1.47 3a12H1 LYS 322 HE2 0.04 0.01 -0.02 -0.04 2.99 2.97 3a12H1 LYS 322 HE3 0.03 0.07 -0.03 -0.04 2.99 3.02 3a12H1 LEU 323 H 0.01 0.06 -0.43 -0.55 8.37 7.47 3a12H1 LEU 323 HA 0.02 0.16 0.89 -0.75 4.35 4.66 3a12H1 LEU 323 HB2 0.03 -0.00 0.06 -0.04 1.64 1.69 3a12H1 LEU 323 HB3 0.04 0.03 0.03 -0.04 1.64 1.70 3a12H1 LEU 323 HG 0.03 -0.10 -0.27 -0.04 1.64 1.26 3a12H1 LEU 323 HD13 0.06 0.01 0.02 -0.04 0.93 0.97 3a12H1 LEU 323 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 3a12H1 GLU 324 H 0.02 0.06 0.13 -0.55 8.60 8.26 3a12H1 GLU 324 HA 0.02 0.14 0.31 -0.75 4.29 4.00 3a12H1 GLU 324 HB2 0.02 0.05 0.11 -0.04 2.09 2.22 3a12H1 GLU 324 HB3 0.02 -0.04 0.05 -0.04 1.99 1.98 3a12H1 GLU 324 HG2 0.03 -0.03 0.07 -0.04 2.34 2.36 3a12H1 GLU 324 HG3 0.02 0.06 0.02 -0.04 2.34 2.40 3a12H1 GLY 325 H 0.03 0.14 0.03 -0.55 8.43 8.08 3a12H1 GLY 325 HA2 0.04 0.00 0.38 -0.51 4.01 3.92 3a12H1 GLY 325 HA3 0.03 0.12 0.65 -0.51 4.01 4.30 3a12H1 GLY 326 H 0.05 0.15 0.15 -0.55 8.43 8.23 3a12H1 GLY 326 HA2 0.06 0.16 0.50 -0.51 4.01 4.22 3a12H1 GLY 326 HA3 0.09 0.03 0.35 -0.51 4.01 3.96 3a12H1 LYS 327 H 0.08 0.22 0.13 -0.55 8.42 8.30 3a12H1 LYS 327 HA 0.05 0.08 0.34 -0.75 4.32 4.03 3a12H1 LYS 327 HB2 0.06 0.18 0.17 -0.04 1.87 2.24 3a12H1 LYS 327 HB3 0.11 -0.10 0.17 -0.04 1.79 1.92 3a12H1 LYS 327 HG2 0.09 -0.03 -0.21 -0.04 1.46 1.27 3a12H1 LYS 327 HG3 0.04 0.10 0.10 -0.04 1.46 1.66 3a12H1 LYS 327 HD2 0.04 0.06 0.05 -0.04 1.69 1.81 3a12H1 LYS 327 HD3 0.07 -0.07 0.02 -0.04 1.68 1.66 3a12H1 LYS 327 HE2 0.07 -0.03 -0.02 -0.04 2.99 2.97 3a12H1 LYS 327 HE3 0.04 0.05 0.01 -0.04 2.99 3.05 3a12H1 TRP 328 H 0.29 0.07 -0.07 -0.55 7.97 7.71 3a12H1 TRP 328 HA 0.03 0.18 0.42 -0.75 4.62 4.50 3a12H1 TRP 328 HB2 0.03 0.06 0.09 -0.04 3.23 3.37 3a12H1 TRP 328 HB3 0.02 -0.06 0.07 -0.04 3.23 3.22 3a12H1 TRP 328 HD1 0.04 0.06 0.02 -0.04 7.22 7.30 3a12H1 TRP 328 HE1 0.07 -0.00 -0.00 -0.04 10.20 10.22 3a12H1 TRP 328 HE3 -0.01 -0.06 -0.15 -0.04 7.59 7.33 3a12H1 TRP 328 HZ2 0.16 -0.03 0.00 -0.04 7.44 7.52 3a12H1 TRP 328 HZ3 -0.16 0.02 -0.05 -0.04 7.13 6.91 3a12H1 TRP 328 HH2 0.21 -0.06 -0.02 -0.04 7.19 7.28 3a12H1 ASP 329 H 0.24 0.03 -0.23 -0.55 8.40 7.89 3a12H1 ASP 329 HA -0.22 0.07 0.43 -0.75 4.63 4.15 3a12H1 ASP 329 HB2 0.06 0.02 0.13 -0.04 2.71 2.89 3a12H1 ASP 329 HB3 0.01 0.03 -0.03 -0.04 2.70 2.67 3a12H1 VAL 330 H -0.01 0.57 -0.16 -0.55 8.24 8.09 3a12H1 VAL 330 HA -0.05 0.08 0.41 -0.75 4.13 3.81 3a12H1 VAL 330 HB -0.01 0.10 -0.01 -0.04 2.12 2.16 3a12H1 VAL 330 HG13 -0.04 0.01 -0.38 -0.04 0.97 0.52 3a12H1 VAL 330 HG23 -0.01 -0.02 0.01 -0.04 0.95 0.89 3a12H1 ILE 331 H -0.10 0.32 -0.37 -0.55 8.25 7.54 3a12H1 ILE 331 HA -0.07 0.12 0.44 -0.75 4.18 3.92 3a12H1 ILE 331 HB -0.20 0.06 0.21 -0.04 1.89 1.92 3a12H1 ILE 331 HG12 -0.02 0.22 -0.04 -0.04 1.49 1.61 3a12H1 ILE 331 HG13 -0.02 0.06 0.03 -0.04 1.21 1.25 3a12H1 ILE 331 HG23 -0.09 -0.01 -0.09 -0.04 0.93 0.70 3a12H1 ILE 331 HD13 0.05 -0.06 -0.03 -0.04 0.88 0.80 3a12H1 GLN 332 H -0.37 0.38 -0.16 -0.55 8.47 7.77 3a12H1 GLN 332 HA -0.11 0.04 0.41 -0.75 4.36 3.95 3a12H1 GLN 332 HB2 -0.37 0.09 0.16 -0.04 2.15 1.99 3a12H1 GLN 332 HB3 -0.41 -0.04 0.05 -0.04 2.02 1.57 3a12H1 GLN 332 HG2 -1.48 0.25 0.08 -0.04 2.40 1.22 3a12H1 GLN 332 HG3 -1.23 -0.10 0.00 -0.04 2.39 1.02 3a12H1 GLN 332 HE21 -0.33 0.00 -0.03 -0.04 6.97 6.57 3a12H1 GLN 332 HE22 -1.57 0.13 0.05 -0.04 7.69 6.25 3a12H1 ASN 333 H -0.10 0.42 -0.20 -0.55 8.53 8.10 3a12H1 ASN 333 HA -0.17 -0.02 0.37 -0.75 4.76 4.19 3a12H1 ASN 333 HB2 -0.08 0.19 0.14 -0.04 2.88 3.08 3a12H1 ASN 333 HB3 -0.11 -0.03 -0.01 -0.04 2.79 2.60 3a12H1 ASN 333 HD21 -0.03 -0.18 -0.06 -0.04 7.03 6.72 3a12H1 ASN 333 HD22 -0.06 0.36 0.13 -0.04 7.74 8.13 3a12H1 ALA 334 H -0.09 0.49 -0.21 -0.55 8.40 8.04 3a12H1 ALA 334 HA -0.09 0.01 0.46 -0.75 4.34 3.97 3a12H1 ALA 334 HB3 -0.05 0.04 0.10 -0.04 1.41 1.46 3a12H1 ARG 335 H -0.06 0.42 -0.21 -0.55 8.46 8.06 3a12H1 ARG 335 HA -0.01 0.06 0.50 -0.75 4.34 4.14 3a12H1 ARG 335 HB2 0.17 0.02 0.17 -0.04 1.90 2.21 3a12H1 ARG 335 HB3 0.28 -0.08 0.01 -0.04 1.80 1.97 3a12H1 ARG 335 HG2 0.03 0.00 0.02 -0.04 1.67 1.68 3a12H1 ARG 335 HG3 -0.01 0.31 0.03 -0.04 1.67 1.97 3a12H1 ARG 335 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.15 3a12H1 ARG 335 HD3 0.08 -0.09 -0.07 -0.04 3.22 3.10 3a12H1 ILE 336 H -0.23 0.64 -0.03 -0.55 8.25 8.07 3a12H1 ILE 336 HA -0.31 0.02 0.33 -0.75 4.18 3.46 3a12H1 ILE 336 HB -1.01 0.01 0.12 -0.04 1.89 0.97 3a12H1 ILE 336 HG12 -1.23 -0.06 0.02 -0.04 1.49 0.17 3a12H1 ILE 336 HG13 -0.31 0.04 0.02 -0.04 1.21 0.93 3a12H1 ILE 336 HG23 -0.62 0.08 -0.11 -0.04 0.93 0.24 3a12H1 ILE 336 HD13 -0.41 -0.01 0.01 -0.04 0.88 0.43 3a12H1 LEU 337 H -0.23 0.29 -0.46 -0.55 8.37 7.41 3a12H1 LEU 337 HA -0.30 0.06 0.46 -0.75 4.35 3.81 3a12H1 LEU 337 HB2 -0.15 0.12 0.09 -0.04 1.64 1.67 3a12H1 LEU 337 HB3 -0.14 0.03 -0.08 -0.04 1.64 1.41 3a12H1 LEU 337 HG -0.18 0.08 -0.04 -0.04 1.64 1.47 3a12H1 LEU 337 HD13 -0.09 -0.05 -0.22 -0.04 0.93 0.54 3a12H1 LEU 337 HD23 -0.13 -0.02 -0.09 -0.04 0.89 0.61 3a12H1 ARG 338 H -0.18 0.26 -0.21 -0.55 8.46 7.78 3a12H1 ARG 338 HA -0.18 0.08 0.83 -0.75 4.34 4.30 3a12H1 ARG 338 HB2 -0.08 0.05 0.19 -0.04 1.90 2.02 3a12H1 ARG 338 HB3 -0.10 -0.13 0.07 -0.04 1.80 1.61 3a12H1 ARG 338 HG2 -0.14 0.05 0.03 -0.04 1.67 1.58 3a12H1 ARG 338 HG3 -0.09 0.05 0.08 -0.04 1.67 1.66 3a12H1 ARG 338 HD2 -0.08 -0.14 0.08 -0.04 3.22 3.05 3a12H1 ARG 338 HD3 -0.03 0.22 0.16 -0.04 3.22 3.53 3a12H1 GLU 339 H -0.14 0.55 0.09 -0.55 8.60 8.56 3a12H1 GLU 339 HA -0.03 0.03 0.35 -0.75 4.29 3.88 3a12H1 GLU 339 HB2 0.15 0.06 -0.02 -0.04 2.09 2.23 3a12H1 GLU 339 HB3 0.11 -0.13 -0.15 -0.04 1.99 1.77 3a12H1 GLU 339 HG2 0.02 -0.02 -0.01 -0.04 2.34 2.29 3a12H1 GLU 339 HG3 0.02 0.08 0.09 -0.04 2.34 2.49 3a12H1 SER 340 H 0.02 0.08 0.18 -0.55 8.46 8.20 3a12H1 SER 340 HA 0.08 0.26 0.59 -0.75 4.49 4.67 3a12H1 SER 340 HB2 0.03 0.04 0.09 -0.04 3.95 4.07 3a12H1 SER 340 HB3 0.01 0.10 0.10 -0.04 3.93 4.09 3a12H1 HIS 341 H 0.16 0.07 -0.09 -0.55 8.41 8.01 3a12H1 HIS 341 HA 0.09 0.22 0.92 -0.75 4.63 5.10 3a12H1 HIS 341 HB2 -0.01 -0.02 -0.07 -0.04 3.26 3.13 3a12H1 HIS 341 HB3 0.01 -0.02 0.15 -0.04 3.20 3.29 3a12H1 HIS 341 HD2 0.04 0.11 -0.68 -0.04 6.97 6.40 3a12H1 HIS 341 HE1 -0.01 -0.02 -0.05 -0.04 7.75 7.62 3a12H1 TYR 342 H 0.38 0.76 0.13 -0.55 8.29 9.01 3a12H1 TYR 342 HA 0.14 0.03 0.43 -0.75 4.56 4.40 3a12H1 TYR 342 HB2 0.22 0.11 -0.02 -0.04 3.06 3.33 3a12H1 TYR 342 HB3 0.23 0.04 0.21 -0.04 2.98 3.42 3a12H1 TYR 342 HD2 0.14 0.08 -0.13 -0.04 7.15 7.20 3a12H1 TYR 342 HE2 0.11 -0.04 -0.17 -0.04 6.85 6.70 3a12H1 LYS 343 H -0.24 0.19 0.15 -0.55 8.42 7.97 3a12H1 LYS 343 HA -0.11 0.18 1.00 -0.75 4.32 4.65 3a12H1 LYS 343 HB2 -0.13 -0.01 0.11 -0.04 1.87 1.80 3a12H1 LYS 343 HB3 -0.11 0.06 -0.02 -0.04 1.79 1.68 3a12H1 LYS 343 HG2 -0.08 -0.03 -0.03 -0.04 1.46 1.28 3a12H1 LYS 343 HG3 -0.00 0.02 -0.01 -0.04 1.46 1.43 3a12H1 LYS 343 HD2 -0.40 -0.04 -0.17 -0.04 1.69 1.04 3a12H1 LYS 343 HD3 -0.21 0.10 -0.23 -0.04 1.68 1.29 3a12H1 LYS 343 HE2 -0.16 -0.01 -0.02 -0.04 2.99 2.76 3a12H1 LYS 343 HE3 -0.23 -0.03 -0.04 -0.04 2.99 2.65 3a12H1 PRO 344 HA -0.18 -0.04 0.32 -0.51 4.44 4.04 3a12H1 PRO 344 HB2 0.11 0.16 -0.03 -0.04 2.28 2.48 3a12H1 PRO 344 HB3 0.24 -0.09 -0.09 -0.04 2.02 2.04 3a12H1 PRO 344 HG2 0.03 0.03 -0.04 -0.04 2.03 2.00 3a12H1 PRO 344 HG3 0.13 0.14 -0.20 -0.04 2.03 2.06 3a12H1 PRO 344 HD2 -0.01 0.03 0.12 -0.04 3.68 3.78 3a12H1 PRO 344 HD3 0.05 0.25 -0.38 -0.04 3.65 3.53 3a12H1 ASP 345 H 0.14 0.01 0.16 -0.55 8.40 8.17 3a12H1 ASP 345 HA 0.04 0.15 0.56 -0.75 4.63 4.62 3a12H1 ASP 345 HB2 0.24 -0.10 0.06 -0.04 2.71 2.86 3a12H1 ASP 345 HB3 0.11 -0.06 0.10 -0.04 2.70 2.81 3a12H1 GLU 346 H 0.02 0.13 0.14 -0.55 8.60 8.35 3a12H1 GLU 346 HA -0.00 0.17 0.25 -0.75 4.29 3.96 3a12H1 ASN 347 H 0.00 -0.01 -0.25 -0.55 8.53 7.72 3a12H1 ASN 347 HA -0.07 0.26 0.75 -0.75 4.76 4.94 3a12H1 ASN 347 HB2 -0.10 0.01 0.10 -0.04 2.88 2.86 3a12H1 ASN 347 HB3 -0.05 0.01 -0.00 -0.04 2.79 2.70 3a12H1 ASN 347 HD21 -0.12 -0.01 -0.04 -0.04 7.03 6.82 3a12H1 ASN 347 HD22 -0.10 0.03 -0.02 -0.04 7.74 7.60 3a12H1 ASP 348 H 0.05 0.36 -0.45 -0.55 8.40 7.81 3a12H1 ASP 348 HA 0.05 -0.05 0.48 -0.75 4.63 4.36 3a12H1 ASP 348 HB2 0.41 -0.12 0.10 -0.04 2.71 3.06 3a12H1 ASP 348 HB3 0.18 0.27 0.12 -0.04 2.70 3.24 3a12H1 VAL 349 H -0.33 0.13 0.21 -0.55 8.24 7.69 3a12H1 VAL 349 HA -0.29 0.23 0.47 -0.75 4.13 3.79 3a12H1 VAL 349 HB -0.60 -0.02 0.09 -0.04 2.12 1.55 3a12H1 VAL 349 HG13 -0.45 0.09 -0.02 -0.04 0.97 0.54 3a12H1 VAL 349 HG23 -1.06 -0.02 -0.06 -0.04 0.95 -0.23 3a12H1 PHE 350 H -0.08 -0.05 -0.32 -0.55 8.34 7.34 3a12H1 PHE 350 HA -0.17 0.18 0.52 -0.75 4.62 4.41 3a12H1 PHE 350 HB2 -0.85 -0.03 -0.01 -0.04 3.15 2.22 3a12H1 PHE 350 HB3 -0.53 0.03 -0.08 -0.04 3.06 2.43 3a12H1 PHE 350 HD2 -0.02 -0.00 -0.04 -0.04 7.28 7.18 3a12H1 PHE 350 HE2 -0.14 0.02 -0.04 -0.04 7.38 7.18 3a12H1 PHE 350 HZ -0.09 0.02 -0.04 -0.04 7.32 7.18 3a12H1 HIS 351 H -0.00 0.05 -0.10 -0.55 8.41 7.81 3a12H1 HIS 351 HA -0.01 0.17 0.70 -0.75 4.63 4.74 3a12H1 HIS 351 HB2 0.11 -0.02 -0.07 -0.04 3.26 3.24 3a12H1 HIS 351 HB3 -0.13 0.11 -0.03 -0.04 3.20 3.10 3a12H1 HIS 351 HD2 -0.70 0.21 -0.20 -0.04 6.97 6.23 3a12H1 HIS 351 HE1 -0.48 -0.04 -0.03 -0.04 7.75 7.16 3a12H1 LEU 352 H 0.26 0.13 0.07 -0.55 8.37 8.29 3a12H1 LEU 352 HA 0.13 0.20 0.82 -0.75 4.35 4.73 3a12H1 LEU 352 HB2 0.18 -0.02 -0.04 -0.04 1.64 1.72 3a12H1 LEU 352 HB3 0.02 0.07 0.03 -0.04 1.64 1.72 3a12H1 LEU 352 HG 0.09 -0.06 -0.31 -0.04 1.64 1.31 3a12H1 LEU 352 HD13 0.06 -0.01 -0.14 -0.04 0.93 0.81 3a12H1 LEU 352 HD23 0.02 0.03 -0.15 -0.04 0.89 0.75 3a12H1 GLU 353 H 0.09 0.07 0.14 -0.55 8.60 8.36 3a12H1 GLU 353 HA 0.22 0.35 0.66 -0.75 4.29 4.77 3a12H1 GLU 353 HB2 0.08 -0.00 0.15 -0.04 2.09 2.28 3a12H1 GLU 353 HB3 0.06 -0.07 0.13 -0.04 1.99 2.07 3a12H1 GLU 353 HG2 0.17 -0.06 -0.26 -0.04 2.34 2.15 3a12H1 GLU 353 HG3 0.28 0.14 -0.05 -0.04 2.34 2.67 3a12H1 GLN 354 H 0.29 0.52 0.26 -0.55 8.47 8.99 3a12H1 GLN 354 HA 0.17 0.08 0.88 -0.75 4.36 4.74 3a12H1 GLN 354 HB2 0.15 0.02 -0.21 -0.04 2.15 2.08 3a12H1 GLN 354 HB3 0.16 -0.03 0.09 -0.04 2.02 2.20 3a12H1 GLN 354 HG2 -0.56 -0.01 -0.04 -0.04 2.40 1.75 3a12H1 GLN 354 HG3 -0.88 0.08 -0.38 -0.04 2.39 1.16 3a12H1 GLN 354 HE21 -0.45 0.30 0.22 -0.04 6.97 7.00 3a12H1 GLN 354 HE22 -0.41 0.34 0.14 -0.04 7.69 7.71 3a12H1 LYS 355 H -0.14 0.14 0.17 -0.55 8.42 8.04 3a12H1 LYS 355 HA -0.30 0.24 1.09 -0.75 4.32 4.59 3a12H1 LYS 355 HB2 -0.39 -0.03 0.16 -0.04 1.87 1.58 3a12H1 LYS 355 HB3 -1.04 -0.05 0.09 -0.04 1.79 0.74 3a12H1 LYS 355 HG2 -0.80 0.04 0.08 -0.04 1.46 0.75 3a12H1 LYS 355 HG3 -1.13 -0.04 -0.09 -0.04 1.46 0.16 3a12H1 LYS 355 HD2 -0.29 0.00 -0.02 -0.04 1.69 1.34 3a12H1 LYS 355 HD3 -0.21 -0.02 0.00 -0.04 1.68 1.42 3a12H1 LYS 355 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 3a12H1 LYS 355 HE3 -1.07 0.00 0.03 -0.04 2.99 1.91 3a12H1 PHE 356 H -0.03 0.71 0.41 -0.55 8.34 8.87 3a12H1 PHE 356 HA 0.01 0.16 0.92 -0.75 4.62 4.96 3a12H1 PHE 356 HB2 -0.06 0.08 0.17 -0.04 3.15 3.30 3a12H1 PHE 356 HB3 -0.03 0.03 0.07 -0.04 3.06 3.10 3a12H1 PHE 356 HD2 -0.05 -0.03 -0.09 -0.04 7.28 7.06 3a12H1 PHE 356 HE2 -0.12 -0.10 -0.02 -0.04 7.38 7.09 3a12H1 PHE 356 HZ -0.25 -0.13 0.01 -0.04 7.32 6.91 3a12H1 TYR 357 H -0.37 0.00 0.08 -0.55 8.29 7.45 3a12H1 TYR 357 HA 0.03 -0.02 0.35 -0.75 4.56 4.16 3a12H1 TYR 357 HB2 0.01 0.14 -0.21 -0.04 3.06 2.97 3a12H1 TYR 357 HB3 0.01 0.01 0.11 -0.04 2.98 3.07 3a12H1 TYR 357 HD2 -0.03 0.08 -0.16 -0.04 7.15 7.00 3a12H1 TYR 357 HE2 -0.05 0.01 -0.00 -0.04 6.85 6.77 3a12H1 SER 358 H 0.20 0.10 0.19 -0.55 8.46 8.41 3a12H1 SER 358 HA 0.07 0.09 0.54 -0.75 4.49 4.44 3a12H1 SER 358 HB2 0.04 0.05 0.11 -0.04 3.95 4.11 3a12H1 SER 358 HB3 0.06 -0.09 0.07 -0.04 3.93 3.93 3a12H1 ILE 359 H 0.15 0.57 -0.17 -0.55 8.25 8.25 3a12H1 ILE 359 HA 0.06 0.09 0.38 -0.75 4.18 3.96 3a12H1 ILE 359 HB 0.23 -0.04 0.08 -0.04 1.89 2.12 3a12H1 ILE 359 HG12 0.18 0.02 0.07 -0.04 1.49 1.72 3a12H1 ILE 359 HG13 0.21 -0.10 0.01 -0.04 1.21 1.28 3a12H1 ILE 359 HG23 0.04 0.04 -0.15 -0.04 0.93 0.82 3a12H1 ILE 359 HD13 0.12 0.05 -0.28 -0.04 0.88 0.73 3a12H1 LYS 360 H -0.00 0.17 0.19 -0.55 8.42 8.22 3a12H1 LYS 360 HA -0.04 0.02 0.40 -0.75 4.32 3.95 3a12H1 LYS 360 HB2 -0.03 0.05 0.01 -0.04 1.87 1.85 3a12H1 LYS 360 HB3 -0.05 -0.13 0.08 -0.04 1.79 1.65 3a12H1 LYS 360 HG2 -0.03 -0.09 0.01 -0.04 1.46 1.32 3a12H1 LYS 360 HG3 -0.02 0.14 0.07 -0.04 1.46 1.62 3a12H1 LYS 360 HD2 -0.03 0.11 -0.32 -0.04 1.69 1.41 3a12H1 LYS 360 HD3 -0.03 -0.08 -0.12 -0.04 1.68 1.40 3a12H1 LYS 360 HE2 -0.03 -0.10 -0.01 -0.04 2.99 2.81 3a12H1 LYS 360 HE3 -0.04 0.09 0.00 -0.04 2.99 3.00 3a12H1 ALA 361 H -0.10 -0.02 0.20 -0.55 8.40 7.93 3a12H1 ALA 361 HA -0.21 0.34 0.72 -0.75 4.34 4.45 3a12H1 ALA 361 HB3 -0.16 0.00 0.22 -0.04 1.41 1.43 3a12H1 ALA 362 H -0.18 0.70 0.32 -0.55 8.40 8.69 3a12H1 ALA 362 HA -0.07 0.06 0.93 -0.75 4.34 4.51 3a12H1 ALA 362 HB3 -0.08 -0.01 -0.05 -0.04 1.41 1.22 3a12H1 PHE 363 H 0.09 0.77 0.28 -0.55 8.34 8.93 3a12H1 PHE 363 HA -0.05 0.22 0.56 -0.75 4.62 4.60 3a12H1 PHE 363 HB2 -0.03 0.12 0.16 -0.04 3.15 3.36 3a12H1 PHE 363 HB3 -0.04 -0.14 -0.06 -0.04 3.06 2.79 3a12H1 PHE 363 HD2 0.00 0.07 -0.16 -0.04 7.28 7.14 3a12H1 PHE 363 HE2 0.03 -0.02 -0.20 -0.04 7.38 7.15 3a12H1 PHE 363 HZ 0.03 0.12 -0.09 -0.04 7.32 7.35 3a12H1 PRO 364 HA -0.04 0.17 0.66 -0.51 4.44 4.73 3a12H1 PRO 364 HB2 0.00 -0.02 0.02 -0.04 2.28 2.24 3a12H1 PRO 364 HB3 -0.04 -0.05 0.07 -0.04 2.02 1.95 3a12H1 PRO 364 HG2 -0.00 0.12 0.17 -0.04 2.03 2.28 3a12H1 PRO 364 HG3 -0.05 0.07 0.14 -0.04 2.03 2.15 3a12H1 PRO 364 HD2 0.21 0.24 0.33 -0.04 3.68 4.42 3a12H1 PRO 364 HD3 0.00 0.43 0.39 -0.04 3.65 4.43 3a12H1 THR 365 H -0.11 0.50 0.35 -0.55 8.28 8.48 3a12H1 THR 365 HA -0.12 0.30 1.05 -0.75 4.39 4.88 3a12H1 THR 365 HB -0.49 -0.17 -0.24 -0.04 4.32 3.38 3a12H1 THR 365 HG23 -0.36 -0.01 -0.34 -0.04 1.22 0.46 3a12H1 SER 366 H -0.09 0.77 0.28 -0.55 8.46 8.87 3a12H1 SER 366 HA -0.08 0.08 0.89 -0.75 4.49 4.63 3a12H1 SER 366 HB2 -0.05 0.04 0.10 -0.04 3.95 4.01 3a12H1 SER 366 HB3 -0.05 -0.09 -0.03 -0.04 3.93 3.72 3a12H1 SER 367 H -0.03 0.19 0.06 -0.55 8.46 8.14 3a12H1 SER 367 HA 0.01 0.23 0.80 -0.75 4.49 4.77 3a12H1 SER 367 HB2 -0.00 0.13 -0.41 -0.04 3.95 3.62 3a12H1 SER 367 HB3 0.17 -0.04 -0.13 -0.04 3.93 3.89 3a12H1 GLY 368 H 0.01 0.12 0.08 -0.55 8.43 8.11 3a12H1 GLY 368 HA2 0.03 -0.03 0.38 -0.51 4.01 3.89 3a12H1 GLY 368 HA3 0.03 0.20 0.87 -0.51 4.01 4.59 3a12H1 GLY 369 H -0.01 0.08 0.18 -0.55 8.43 8.14 3a12H1 GLY 369 HA2 -0.06 0.02 0.33 -0.51 4.01 3.80 3a12H1 GLY 369 HA3 -0.03 0.07 0.36 -0.51 4.01 3.90 3a12H1 LEU 370 H -0.08 -0.17 -0.22 -0.55 8.37 7.36 3a12H1 LEU 370 HA -0.24 0.30 0.67 -0.75 4.35 4.33 3a12H1 LEU 370 HB2 -0.08 -0.04 0.05 -0.04 1.64 1.53 3a12H1 LEU 370 HB3 -0.14 0.08 -0.12 -0.04 1.64 1.42 3a12H1 LEU 370 HG -0.06 -0.18 -0.27 -0.04 1.64 1.09 3a12H1 LEU 370 HD13 -0.06 0.04 -0.17 -0.04 0.93 0.70 3a12H1 LEU 370 HD23 -0.11 0.05 -0.22 -0.04 0.89 0.57 3a12H1 HIS 371 H -0.56 0.29 0.10 -0.55 8.41 7.70 3a12H1 HIS 371 HA -0.33 0.16 0.44 -0.75 4.63 4.15 3a12H1 HIS 371 HB2 -0.69 0.09 0.11 -0.04 3.26 2.73 3a12H1 HIS 371 HB3 -1.04 -0.00 -0.12 -0.04 3.20 1.99 3a12H1 HIS 371 HD2 -0.41 0.00 -0.18 -0.04 6.97 6.34 3a12H1 HIS 371 HE1 0.01 0.20 -0.32 -0.04 7.75 7.60 3a12H1 PRO 372 HA -0.04 0.07 0.26 -0.51 4.44 4.22 3a12H1 PRO 372 HB2 0.15 0.03 0.01 -0.04 2.28 2.43 3a12H1 PRO 372 HB3 0.05 0.05 0.02 -0.04 2.02 2.11 3a12H1 PRO 372 HG2 0.25 0.04 0.06 -0.04 2.03 2.35 3a12H1 PRO 372 HG3 0.07 0.07 0.02 -0.04 2.03 2.15 3a12H1 PRO 372 HD2 0.19 0.11 0.15 -0.04 3.68 4.10 3a12H1 PRO 372 HD3 -0.04 0.31 0.23 -0.04 3.65 4.12 3a12H1 GLY 373 H 0.56 0.14 -0.40 -0.55 8.43 8.19 3a12H1 GLY 373 HA2 0.08 0.02 0.38 -0.51 4.01 3.98 3a12H1 GLY 373 HA3 0.12 0.35 0.34 -0.51 4.01 4.31 3a12H1 ASN 374 H -0.28 0.53 -0.28 -0.55 8.53 7.96 3a12H1 ASN 374 HA -0.04 0.16 0.75 -0.75 4.76 4.88 3a12H1 ASN 374 HB2 -0.14 0.02 0.15 -0.04 2.88 2.86 3a12H1 ASN 374 HB3 -0.30 0.14 -0.26 -0.04 2.79 2.33 3a12H1 ASN 374 HD21 -0.27 0.15 0.17 -0.04 7.03 7.04 3a12H1 ASN 374 HD22 -0.18 0.22 0.15 -0.04 7.74 7.89 3a12H1 ILE 375 H -0.10 0.31 0.02 -0.55 8.25 7.93 3a12H1 ILE 375 HA -0.09 0.16 0.79 -0.75 4.18 4.28 3a12H1 ILE 375 HB -0.08 0.02 0.03 -0.04 1.89 1.82 3a12H1 ILE 375 HG12 -0.07 0.21 0.07 -0.04 1.49 1.65 3a12H1 ILE 375 HG13 -0.06 0.00 -0.28 -0.04 1.21 0.83 3a12H1 ILE 375 HG23 -0.13 0.05 -0.17 -0.04 0.93 0.64 3a12H1 ILE 375 HD13 -0.11 -0.01 -0.13 -0.04 0.88 0.59 3a12H1 GLN 376 H -0.03 0.12 -0.14 -0.55 8.47 7.87 3a12H1 GLN 376 HA -0.03 0.13 0.41 -0.75 4.36 4.12 3a12H1 GLN 376 HB2 -0.02 0.04 0.02 -0.04 2.15 2.16 3a12H1 GLN 376 HB3 -0.00 0.01 0.06 -0.04 2.02 2.05 3a12H1 GLN 376 HG2 0.01 -0.02 -0.03 -0.04 2.40 2.32 3a12H1 GLN 376 HG3 0.00 0.05 -0.02 -0.04 2.39 2.38 3a12H1 GLN 376 HE21 -0.01 -0.00 -0.15 -0.04 6.97 6.77 3a12H1 GLN 376 HE22 -0.01 0.03 -0.11 -0.04 7.69 7.55 3a12H1 PRO 377 HA -0.01 0.08 0.46 -0.51 4.44 4.46 3a12H1 PRO 377 HB2 -0.01 0.07 -0.09 -0.04 2.28 2.20 3a12H1 PRO 377 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 3a12H1 PRO 377 HG2 -0.04 0.24 -0.07 -0.04 2.03 2.13 3a12H1 PRO 377 HG3 -0.01 0.11 0.03 -0.04 2.03 2.12 3a12H1 PRO 377 HD2 -0.02 -0.22 -0.26 -0.04 3.68 3.14 3a12H1 PRO 377 HD3 -0.00 0.16 0.02 -0.04 3.65 3.79 3a12H1 VAL 378 H -0.03 0.13 -0.73 -0.55 8.24 7.05 3a12H1 VAL 378 HA -0.02 0.12 0.45 -0.75 4.13 3.93 3a12H1 VAL 378 HB -0.04 0.21 0.12 -0.04 2.12 2.36 3a12H1 VAL 378 HG13 -0.03 -0.00 -0.16 -0.04 0.97 0.73 3a12H1 VAL 378 HG23 -0.05 0.06 0.05 -0.04 0.95 0.97 3a12H1 ILE 379 H -0.03 0.46 0.00 -0.55 8.25 8.14 3a12H1 ILE 379 HA -0.01 0.19 0.44 -0.75 4.18 4.05 3a12H1 ILE 379 HB -0.01 0.16 -0.03 -0.04 1.89 1.97 3a12H1 ILE 379 HG12 -0.02 -0.01 -0.16 -0.04 1.49 1.25 3a12H1 ILE 379 HG13 -0.01 -0.03 -0.61 -0.04 1.21 0.52 3a12H1 ILE 379 HG23 -0.03 0.01 0.04 -0.04 0.93 0.91 3a12H1 ILE 379 HD13 -0.02 -0.00 -0.17 -0.04 0.88 0.65 3a12H1 GLU 380 H -0.01 0.38 -0.37 -0.55 8.60 8.05 3a12H1 GLU 380 HA -0.01 0.07 0.50 -0.75 4.29 4.10 3a12H1 ALA 381 H -0.00 0.39 -0.23 -0.55 8.40 8.00 3a12H1 ALA 381 HA 0.01 0.00 0.44 -0.75 4.34 4.05 3a12H1 ALA 381 HB3 0.01 -0.01 0.11 -0.04 1.41 1.48 3a12H1 LEU 382 H -0.01 0.37 -0.19 -0.55 8.37 8.00 3a12H1 LEU 382 HA -0.01 0.11 0.62 -0.75 4.35 4.32 3a12H1 LEU 382 HB2 -0.01 0.11 -0.08 -0.04 1.64 1.62 3a12H1 LEU 382 HB3 -0.01 -0.03 -0.05 -0.04 1.64 1.51 3a12H1 LEU 382 HG -0.02 0.05 -0.12 -0.04 1.64 1.51 3a12H1 LEU 382 HD13 -0.03 -0.04 -0.21 -0.04 0.93 0.61 3a12H1 LEU 382 HD23 -0.03 -0.01 -0.34 -0.04 0.89 0.47 3a12H1 GLY 383 H -0.00 0.33 -0.11 -0.55 8.43 8.10 3a12H1 GLY 383 HA2 0.00 0.08 0.32 -0.51 4.01 3.90 3a12H1 GLY 383 HA3 0.01 0.08 0.70 -0.51 4.01 4.29 3a12H1 THR 384 H 0.02 0.13 0.14 -0.55 8.28 8.01 3a12H1 THR 384 HA 0.02 0.10 0.62 -0.75 4.39 4.38 3a12H1 THR 384 HB 0.03 0.20 0.12 -0.04 4.32 4.63 3a12H1 THR 384 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.12 3a12H1 ASP 385 H 0.04 0.04 -0.22 -0.55 8.40 7.72 3a12H1 ASP 385 HA 0.21 0.23 0.76 -0.75 4.63 5.08 3a12H1 ASP 385 HB2 0.01 -0.05 0.15 -0.04 2.71 2.77 3a12H1 ASP 385 HB3 -0.02 0.02 0.19 -0.04 2.70 2.85 3a12H1 ILE 386 H 0.20 0.50 -0.12 -0.55 8.25 8.27 3a12H1 ILE 386 HA 0.24 0.22 0.72 -0.75 4.18 4.60 3a12H1 ILE 386 HB 0.00 -0.06 -0.11 -0.04 1.89 1.69 3a12H1 ILE 386 HG12 0.04 0.08 -0.32 -0.04 1.49 1.25 3a12H1 ILE 386 HG13 0.01 -0.08 -0.31 -0.04 1.21 0.80 3a12H1 ILE 386 HG23 0.03 -0.02 -0.40 -0.04 0.93 0.50 3a12H1 ILE 386 HD13 -0.01 -0.03 -0.23 -0.04 0.88 0.57 3a12H1 VAL 387 H -0.09 0.71 0.28 -0.55 8.24 8.60 3a12H1 VAL 387 HA -0.20 0.20 1.00 -0.75 4.13 4.38 3a12H1 VAL 387 HB -0.14 -0.07 -0.03 -0.04 2.12 1.84 3a12H1 VAL 387 HG13 0.07 -0.03 -0.37 -0.04 0.97 0.59 3a12H1 VAL 387 HG23 -0.79 0.00 -0.18 -0.04 0.95 -0.05 3a12H1 LEU 388 H 0.03 1.10 0.31 -0.55 8.37 9.26 3a12H1 LEU 388 HA 0.00 0.16 0.97 -0.75 4.35 4.72 3a12H1 LEU 388 HB2 0.07 0.11 0.09 -0.04 1.64 1.88 3a12H1 LEU 388 HB3 0.04 -0.09 -0.09 -0.04 1.64 1.45 3a12H1 LEU 388 HG -0.01 0.03 -0.25 -0.04 1.64 1.37 3a12H1 LEU 388 HD13 -0.04 0.01 -0.11 -0.04 0.93 0.75 3a12H1 LEU 388 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.75 3a12H1 GLN 389 H 0.02 0.62 0.26 -0.55 8.47 8.83 3a12H1 GLN 389 HA 0.06 0.33 0.87 -0.75 4.36 4.86 3a12H1 GLN 389 HB2 0.14 0.06 -0.24 -0.04 2.15 2.08 3a12H1 GLN 389 HB3 0.09 -0.14 0.02 -0.04 2.02 1.95 3a12H1 GLN 389 HG2 0.13 0.10 -0.28 -0.04 2.40 2.31 3a12H1 GLN 389 HG3 0.21 -0.00 -0.22 -0.04 2.39 2.34 3a12H1 GLN 389 HE21 0.06 -0.26 -0.13 -0.04 6.97 6.60 3a12H1 GLN 389 HE22 0.11 0.01 -0.13 -0.04 7.69 7.64 3a12H1 LEU 390 H 0.04 0.69 0.17 -0.55 8.37 8.73 3a12H1 LEU 390 HA -0.00 -0.01 0.83 -0.75 4.35 4.41 3a12H1 LEU 390 HB2 0.20 0.11 -0.02 -0.04 1.64 1.90 3a12H1 LEU 390 HB3 -0.00 -0.06 -0.22 -0.04 1.64 1.32 3a12H1 LEU 390 HG -0.07 -0.05 -0.31 -0.04 1.64 1.16 3a12H1 LEU 390 HD13 0.02 0.02 -0.59 -0.04 0.93 0.35 3a12H1 LEU 390 HD23 -0.14 0.03 -0.32 -0.04 0.89 0.42 3a12H1 GLY 391 H 0.00 0.05 0.07 -0.55 8.43 8.01 3a12H1 GLY 391 HA2 0.01 0.27 0.70 -0.51 4.01 4.48 3a12H1 GLY 391 HA3 0.02 0.03 0.40 -0.51 4.01 3.95 3a12H1 GLY 392 H 0.01 0.10 0.15 -0.55 8.43 8.14 3a12H1 GLY 392 HA2 0.06 0.11 0.46 -0.51 4.01 4.13 3a12H1 GLY 392 HA3 0.01 0.08 0.31 -0.51 4.01 3.90 3a12H1 GLY 393 H -0.11 -0.05 -0.40 -0.55 8.43 7.32 3a12H1 GLY 393 HA2 -0.86 0.08 0.19 -0.51 4.01 2.91 3a12H1 GLY 393 HA3 -0.34 0.32 0.32 -0.51 4.01 3.80 3a12H1 THR 394 H 0.02 0.30 -0.69 -0.55 8.28 7.36 3a12H1 THR 394 HA 0.15 0.22 0.83 -0.75 4.39 4.84 3a12H1 THR 394 HB 0.05 0.08 0.11 -0.04 4.32 4.52 3a12H1 THR 394 HG23 0.07 -0.03 -0.28 -0.04 1.22 0.95 3a12H1 LEU 395 H 0.07 0.53 0.14 -0.55 8.37 8.57 3a12H1 LEU 395 HA 0.07 -0.00 0.37 -0.75 4.35 4.03 3a12H1 LEU 395 HB2 0.06 -0.01 0.10 -0.04 1.64 1.75 3a12H1 LEU 395 HB3 0.06 0.04 -0.01 -0.04 1.64 1.69 3a12H1 LEU 395 HG -0.01 0.04 0.09 -0.04 1.64 1.72 3a12H1 LEU 395 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.88 3a12H1 LEU 395 HD23 -0.00 0.11 0.12 -0.04 0.89 1.08 3a12H1 GLY 396 H 0.29 0.46 -0.34 -0.55 8.43 8.30 3a12H1 GLY 396 HA2 0.18 0.05 0.32 -0.51 4.01 4.05 3a12H1 GLY 396 HA3 0.50 0.00 0.22 -0.51 4.01 4.22 3a12H1 HIS 397 H 0.40 0.30 -0.53 -0.55 8.41 8.03 3a12H1 HIS 397 HA -0.13 0.07 0.27 -0.75 4.63 4.09 3a12H1 HIS 397 HB2 0.20 0.11 0.06 -0.04 3.26 3.59 3a12H1 HIS 397 HB3 0.07 0.08 -0.12 -0.04 3.20 3.18 3a12H1 HIS 397 HD2 0.14 0.03 0.00 -0.04 6.97 7.09 3a12H1 HIS 397 HE1 -0.03 -0.01 -0.05 -0.04 7.75 7.62 3a12H1 PRO 398 HA -0.13 0.11 0.38 -0.51 4.44 4.29 3a12H1 PRO 398 HB2 -0.15 -0.04 0.01 -0.04 2.28 2.05 3a12H1 PRO 398 HB3 -0.18 0.02 0.09 -0.04 2.02 1.91 3a12H1 PRO 398 HG2 -0.46 0.23 0.06 -0.04 2.03 1.82 3a12H1 PRO 398 HG3 -0.49 0.05 0.12 -0.04 2.03 1.67 3a12H1 PRO 398 HD2 -1.40 0.03 0.02 -0.04 3.68 2.29 3a12H1 PRO 398 HD3 -0.88 0.15 0.17 -0.04 3.65 3.05 3a12H1 ASP 399 H 0.76 0.07 -0.37 -0.55 8.40 8.31 3a12H1 ASP 399 HA 0.05 0.21 0.77 -0.75 4.63 4.91 3a12H1 ASP 399 HB2 0.04 -0.04 0.01 -0.04 2.71 2.68 3a12H1 ASP 399 HB3 0.02 -0.00 0.15 -0.04 2.70 2.82 3a12H1 GLY 400 H 0.12 0.62 -0.43 -0.55 8.43 8.19 3a12H1 GLY 400 HA2 0.03 0.15 0.30 -0.51 4.01 3.99 3a12H1 GLY 400 HA3 -0.00 0.08 0.57 -0.51 4.01 4.15 3a12H1 PRO 401 HA 0.03 0.22 0.28 -0.51 4.44 4.46 3a12H1 PRO 401 HB2 -0.04 -0.01 0.07 -0.04 2.28 2.26 3a12H1 PRO 401 HB3 -0.02 0.02 -0.00 -0.04 2.02 1.98 3a12H1 PRO 401 HG2 -0.02 0.03 0.10 -0.04 2.03 2.10 3a12H1 PRO 401 HG3 0.01 0.11 0.14 -0.04 2.03 2.25 3a12H1 PRO 401 HD2 -0.01 0.09 0.20 -0.04 3.68 3.92 3a12H1 PRO 401 HD3 0.02 0.21 0.23 -0.04 3.65 4.07 3a12H1 ALA 402 H -0.05 0.16 -0.07 -0.55 8.40 7.89 3a12H1 ALA 402 HA -0.07 0.13 0.28 -0.75 4.34 3.93 3a12H1 ALA 402 HB3 -0.06 0.02 0.03 -0.04 1.41 1.36 3a12H1 ALA 403 H -0.13 0.19 -0.38 -0.55 8.40 7.53 3a12H1 ALA 403 HA -0.16 0.04 0.48 -0.75 4.34 3.95 3a12H1 ALA 403 HB3 -0.33 0.03 -0.06 -0.04 1.41 1.01 3a12H1 GLY 404 H -0.22 0.50 -0.15 -0.55 8.43 8.01 3a12H1 GLY 404 HA2 0.07 -0.07 0.42 -0.51 4.01 3.92 3a12H1 GLY 404 HA3 0.09 0.22 0.37 -0.51 4.01 4.18 3a12H1 ALA 405 H -0.03 0.53 -0.25 -0.55 8.40 8.11 3a12H1 ALA 405 HA 0.14 -0.02 0.56 -0.75 4.34 4.27 3a12H1 ALA 405 HB3 0.03 0.02 -0.02 -0.04 1.41 1.40 3a12H1 ARG 406 H -0.04 0.41 0.03 -0.55 8.46 8.31 3a12H1 ARG 406 HA -0.00 0.17 0.55 -0.75 4.34 4.30 3a12H1 ARG 406 HB2 -0.04 0.01 0.22 -0.04 1.90 2.04 3a12H1 ARG 406 HB3 0.00 -0.11 0.07 -0.04 1.80 1.72 3a12H1 ARG 406 HG2 -0.02 0.12 0.12 -0.04 1.67 1.85 3a12H1 ARG 406 HG3 -0.04 0.17 0.17 -0.04 1.67 1.93 3a12H1 ARG 406 HD2 -0.01 -0.04 0.04 -0.04 3.22 3.17 3a12H1 ARG 406 HD3 -0.03 0.03 0.02 -0.04 3.22 3.20 3a12H1 ALA 407 H -0.02 0.59 -0.26 -0.55 8.40 8.16 3a12H1 ALA 407 HA 0.07 -0.10 0.33 -0.75 4.34 3.88 3a12H1 ALA 407 HB3 0.18 0.05 -0.04 -0.04 1.41 1.55 3a12H1 VAL 408 H -0.05 0.49 -0.18 -0.55 8.24 7.95 3a12H1 VAL 408 HA -0.14 -0.06 0.38 -0.75 4.13 3.55 3a12H1 VAL 408 HB -0.53 0.16 0.12 -0.04 2.12 1.83 3a12H1 VAL 408 HG13 -1.05 -0.02 -0.22 -0.04 0.97 -0.36 3a12H1 VAL 408 HG23 -0.14 0.02 0.01 -0.04 0.95 0.79 3a12H1 ARG 409 H -0.12 0.56 -0.20 -0.55 8.46 8.15 3a12H1 ARG 409 HA -0.12 0.05 0.49 -0.75 4.34 4.00 3a12H1 ARG 409 HB2 -0.01 0.11 0.14 -0.04 1.90 2.09 3a12H1 ARG 409 HB3 -0.01 -0.03 0.05 -0.04 1.80 1.77 3a12H1 ARG 409 HG2 0.03 0.01 -0.01 -0.04 1.67 1.66 3a12H1 ARG 409 HG3 0.05 0.02 0.06 -0.04 1.67 1.76 3a12H1 ARG 409 HD2 -0.02 -0.12 -0.03 -0.04 3.22 3.01 3a12H1 ARG 409 HD3 0.19 0.21 0.02 -0.04 3.22 3.60 3a12H1 GLN 410 H -0.02 0.43 -0.31 -0.55 8.47 8.02 3a12H1 GLN 410 HA 0.04 0.06 0.54 -0.75 4.36 4.24 3a12H1 GLN 410 HB2 0.05 0.14 0.23 -0.04 2.15 2.53 3a12H1 GLN 410 HB3 0.09 -0.08 -0.01 -0.04 2.02 1.98 3a12H1 GLN 410 HG2 0.10 -0.02 0.04 -0.04 2.40 2.48 3a12H1 GLN 410 HG3 0.07 0.21 0.08 -0.04 2.39 2.70 3a12H1 GLN 410 HE21 0.11 -0.20 -0.03 -0.04 6.97 6.81 3a12H1 GLN 410 HE22 0.15 0.10 -0.00 -0.04 7.69 7.90 3a12H1 ALA 411 H -0.03 0.63 0.03 -0.55 8.40 8.49 3a12H1 ALA 411 HA -0.07 -0.03 0.39 -0.75 4.34 3.87 3a12H1 ALA 411 HB3 -0.04 0.03 0.13 -0.04 1.41 1.49 3a12H1 ILE 412 H -0.12 0.50 -0.33 -0.55 8.25 7.75 3a12H1 ILE 412 HA -0.10 -0.01 0.46 -0.75 4.18 3.77 3a12H1 ILE 412 HB -0.11 0.12 0.13 -0.04 1.89 1.99 3a12H1 ILE 412 HG12 -0.09 -0.06 -0.03 -0.04 1.49 1.28 3a12H1 ILE 412 HG13 -0.16 -0.00 -0.00 -0.04 1.21 1.01 3a12H1 ILE 412 HG23 -0.05 0.01 -0.10 -0.04 0.93 0.75 3a12H1 ILE 412 HD13 -0.15 0.01 -0.13 -0.04 0.88 0.56 3a12H1 ASP 413 H -0.12 0.53 -0.13 -0.55 8.40 8.14 3a12H1 ASP 413 HA -0.10 0.02 0.53 -0.75 4.63 4.33 3a12H1 ASP 413 HB2 -0.11 0.09 0.26 -0.04 2.71 2.91 3a12H1 ASP 413 HB3 -0.08 -0.07 0.01 -0.04 2.70 2.52 3a12H1 ALA 414 H -0.51 0.68 -0.12 -0.55 8.40 7.91 3a12H1 ALA 414 HA -0.78 -0.01 0.42 -0.75 4.34 3.20 3a12H1 ALA 414 HB3 -0.67 0.09 0.06 -0.04 1.41 0.84 3a12H1 ILE 415 H -0.18 0.47 -0.21 -0.55 8.25 7.78 3a12H1 ILE 415 HA -0.09 -0.02 0.36 -0.75 4.18 3.67 3a12H1 ILE 415 HB -0.08 0.12 0.12 -0.04 1.89 2.01 3a12H1 ILE 415 HG12 -0.06 -0.11 -0.03 -0.04 1.49 1.25 3a12H1 ILE 415 HG13 -0.09 0.45 0.11 -0.04 1.21 1.63 3a12H1 ILE 415 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.72 3a12H1 ILE 415 HD13 -0.05 -0.04 -0.10 -0.04 0.88 0.65 3a12H1 MET 416 H -0.11 0.57 -0.16 -0.55 8.47 8.23 3a12H1 MET 416 HA -0.04 0.02 0.42 -0.75 4.52 4.16 3a12H1 MET 416 HB2 -0.06 0.11 0.14 -0.04 2.15 2.29 3a12H1 MET 416 HB3 -0.03 -0.07 0.09 -0.04 2.03 1.98 3a12H1 MET 416 HG2 -0.05 0.30 0.13 -0.04 2.63 2.97 3a12H1 MET 416 HG3 -0.03 -0.08 0.03 -0.04 2.56 2.44 3a12H1 MET 416 HE3 -0.00 -0.01 -0.09 -0.04 2.10 1.96 3a12H1 GLN 417 H -0.11 0.24 -0.71 -0.55 8.47 7.34 3a12H1 GLN 417 HA -0.03 0.16 0.85 -0.75 4.36 4.59 3a12H1 GLN 417 HB2 -0.10 0.06 0.09 -0.04 2.15 2.15 3a12H1 GLN 417 HB3 -0.02 -0.09 0.09 -0.04 2.02 1.96 3a12H1 GLN 417 HG2 -0.01 -0.03 -0.03 -0.04 2.40 2.28 3a12H1 GLN 417 HG3 -0.05 0.07 -0.16 -0.04 2.39 2.21 3a12H1 GLN 417 HE21 0.06 -0.05 -0.03 -0.04 6.97 6.92 3a12H1 GLN 417 HE22 0.01 0.00 -0.03 -0.04 7.69 7.64 3a12H1 GLY 418 H -0.06 0.30 -0.10 -0.55 8.43 8.02 3a12H1 GLY 418 HA2 -0.03 -0.00 0.28 -0.51 4.01 3.75 3a12H1 GLY 418 HA3 -0.02 0.05 0.45 -0.51 4.01 3.97 3a12H1 ILE 419 H -0.07 0.36 -0.18 -0.55 8.25 7.81 3a12H1 ILE 419 HA 0.01 0.14 0.71 -0.75 4.18 4.29 3a12H1 ILE 419 HB -0.06 -0.03 0.13 -0.04 1.89 1.89 3a12H1 ILE 419 HG12 0.11 -0.04 -0.03 -0.04 1.49 1.48 3a12H1 ILE 419 HG13 0.04 0.05 -0.11 -0.04 1.21 1.14 3a12H1 ILE 419 HG23 0.15 0.00 -0.11 -0.04 0.93 0.94 3a12H1 ILE 419 HD13 -0.02 -0.02 -0.17 -0.04 0.88 0.63 3a12H1 PRO 420 HA 0.01 0.06 0.30 -0.51 4.44 4.30 3a12H1 PRO 420 HB2 0.04 -0.19 0.02 -0.04 2.28 2.12 3a12H1 PRO 420 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 3a12H1 PRO 420 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 3a12H1 PRO 420 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 3a12H1 PRO 420 HD2 0.03 0.03 0.22 -0.04 3.68 3.92 3a12H1 PRO 420 HD3 0.01 0.50 0.36 -0.04 3.65 4.48 3a12H1 LEU 421 H 0.07 0.16 0.14 -0.55 8.37 8.19 3a12H1 LEU 421 HA 0.10 0.15 0.34 -0.75 4.35 4.18 3a12H1 LEU 421 HB2 0.22 -0.03 0.10 -0.04 1.64 1.88 3a12H1 LEU 421 HB3 0.12 0.01 -0.04 -0.04 1.64 1.69 3a12H1 LEU 421 HG 0.06 -0.02 0.07 -0.04 1.64 1.71 3a12H1 LEU 421 HD13 0.10 0.01 0.00 -0.04 0.93 1.00 3a12H1 LEU 421 HD23 -0.01 0.04 0.02 -0.04 0.89 0.90 3a12H1 ASP 422 H 0.12 0.09 -0.13 -0.55 8.40 7.93 3a12H1 ASP 422 HA 0.10 0.07 0.35 -0.75 4.63 4.40 3a12H1 GLU 423 H 0.08 0.08 -0.38 -0.55 8.60 7.83 3a12H1 GLU 423 HA 0.06 0.05 0.42 -0.75 4.29 4.07 3a12H1 TYR 424 H 0.20 0.54 -0.08 -0.55 8.29 8.40 3a12H1 TYR 424 HA 0.07 0.01 0.26 -0.75 4.56 4.15 3a12H1 TYR 424 HB2 -0.01 0.16 0.01 -0.04 3.06 3.17 3a12H1 TYR 424 HB3 -0.02 -0.01 -0.02 -0.04 2.98 2.88 3a12H1 TYR 424 HD2 -0.12 -0.04 -0.12 -0.04 7.15 6.83 3a12H1 TYR 424 HE2 -0.29 -0.03 -0.04 -0.04 6.85 6.46 3a12H1 ALA 425 H 0.15 0.78 -0.36 -0.55 8.40 8.43 3a12H1 ALA 425 HA 0.11 -0.06 0.37 -0.75 4.34 4.00 3a12H1 ALA 425 HB3 0.07 0.01 0.00 -0.04 1.41 1.46 3a12H1 LYS 426 H 0.06 0.50 -0.17 -0.55 8.42 8.25 3a12H1 LYS 426 HA 0.01 -0.07 0.31 -0.75 4.32 3.83 3a12H1 LYS 426 HB2 0.03 0.28 0.15 -0.04 1.87 2.28 3a12H1 LYS 426 HB3 0.00 -0.09 0.03 -0.04 1.79 1.70 3a12H1 LYS 426 HG2 0.02 -0.09 0.07 -0.04 1.46 1.42 3a12H1 LYS 426 HG3 0.03 0.17 0.16 -0.04 1.46 1.78 3a12H1 LYS 426 HD2 0.03 0.00 0.07 -0.04 1.69 1.76 3a12H1 LYS 426 HD3 0.02 -0.05 0.01 -0.04 1.68 1.62 3a12H1 LYS 426 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 3a12H1 LYS 426 HE3 0.04 0.03 -0.12 -0.04 2.99 2.90 3a12H1 THR 427 H 0.01 0.44 -0.64 -0.55 8.28 7.54 3a12H1 THR 427 HA -0.12 0.14 0.91 -0.75 4.39 4.56 3a12H1 THR 427 HB -0.09 -0.04 -0.04 -0.04 4.32 4.11 3a12H1 THR 427 HG23 -0.03 0.02 -0.03 -0.04 1.22 1.14 3a12H1 HIS 428 H 0.01 0.95 -0.07 -0.55 8.41 8.77 3a12H1 HIS 428 HA -0.08 0.07 0.83 -0.75 4.63 4.70 3a12H1 HIS 428 HB2 -0.09 0.05 0.03 -0.04 3.26 3.21 3a12H1 HIS 428 HB3 -0.03 -0.19 0.03 -0.04 3.20 2.97 3a12H1 HIS 428 HD2 -0.06 -0.06 0.03 -0.04 6.97 6.84 3a12H1 HIS 428 HE1 -0.69 -0.04 -0.04 -0.04 7.75 6.94 3a12H1 LYS 429 H -0.02 0.22 0.10 -0.55 8.42 8.16 3a12H1 LYS 429 HA 0.02 0.11 0.27 -0.75 4.32 3.96 3a12H1 GLU 430 H 0.06 0.16 -0.02 -0.55 8.60 8.24 3a12H1 GLU 430 HA 0.18 0.05 0.35 -0.75 4.29 4.11 3a12H1 GLU 430 HB2 0.07 0.00 -0.02 -0.04 2.09 2.10 3a12H1 GLU 430 HB3 0.01 0.15 0.02 -0.04 1.99 2.13 3a12H1 GLU 430 HG2 -0.06 0.08 0.08 -0.04 2.34 2.40 3a12H1 GLU 430 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 3a12H1 LEU 431 H 0.13 0.13 -0.30 -0.55 8.37 7.78 3a12H1 LEU 431 HA 0.13 0.02 0.47 -0.75 4.35 4.22 3a12H1 LEU 431 HB2 0.11 0.02 0.08 -0.04 1.64 1.81 3a12H1 LEU 431 HB3 0.13 0.22 0.11 -0.04 1.64 2.06 3a12H1 LEU 431 HG 0.10 0.00 -0.24 -0.04 1.64 1.46 3a12H1 LEU 431 HD13 0.08 -0.02 -0.01 -0.04 0.93 0.94 3a12H1 LEU 431 HD23 0.18 0.01 -0.20 -0.04 0.89 0.85 3a12H1 ALA 432 H 0.07 0.65 0.02 -0.55 8.40 8.60 3a12H1 ALA 432 HA 0.02 -0.03 0.39 -0.75 4.34 3.97 3a12H1 ALA 432 HB3 0.02 0.05 0.04 -0.04 1.41 1.48 3a12H1 ARG 433 H 0.03 0.70 -0.13 -0.55 8.46 8.50 3a12H1 ARG 433 HA -0.11 0.01 0.39 -0.75 4.34 3.88 3a12H1 ARG 433 HB2 0.07 0.12 0.13 -0.04 1.90 2.18 3a12H1 ARG 433 HB3 -0.15 -0.08 0.03 -0.04 1.80 1.55 3a12H1 ARG 433 HG2 0.00 0.06 0.03 -0.04 1.67 1.72 3a12H1 ARG 433 HG3 0.05 -0.06 -0.07 -0.04 1.67 1.55 3a12H1 ARG 433 HD2 -0.08 -0.01 0.02 -0.04 3.22 3.11 3a12H1 ARG 433 HD3 -0.03 -0.00 -0.03 -0.04 3.22 3.12 3a12H1 ALA 434 H -0.03 0.44 -0.24 -0.55 8.40 8.03 3a12H1 ALA 434 HA -0.35 0.01 0.55 -0.75 4.34 3.81 3a12H1 ALA 434 HB3 0.21 0.03 0.16 -0.04 1.41 1.77 3a12H1 LEU 435 H -0.00 0.64 0.04 -0.55 8.37 8.51 3a12H1 LEU 435 HA -0.04 0.03 0.49 -0.75 4.35 4.08 3a12H1 LEU 435 HB2 -0.02 0.13 0.15 -0.04 1.64 1.86 3a12H1 LEU 435 HB3 -0.07 -0.06 -0.02 -0.04 1.64 1.45 3a12H1 LEU 435 HG 0.02 0.12 -0.01 -0.04 1.64 1.73 3a12H1 LEU 435 HD13 0.04 -0.03 -0.17 -0.04 0.93 0.73 3a12H1 LEU 435 HD23 -0.17 -0.03 -0.06 -0.04 0.89 0.60 3a12H1 GLU 436 H -0.10 0.72 -0.11 -0.55 8.60 8.56 3a12H1 GLU 436 HA -0.08 -0.01 0.40 -0.75 4.29 3.84 3a12H1 GLU 436 HB2 -0.08 -0.02 0.07 -0.04 2.09 2.02 3a12H1 GLU 436 HB3 -0.15 0.11 0.13 -0.04 1.99 2.04 3a12H1 GLU 436 HG2 -0.13 0.03 -0.25 -0.04 2.34 1.95 3a12H1 GLU 436 HG3 -0.08 -0.05 0.02 -0.04 2.34 2.19 3a12H1 LYS 437 H -0.32 0.35 -0.30 -0.55 8.42 7.59 3a12H1 LYS 437 HA -0.33 0.06 0.57 -0.75 4.32 3.87 3a12H1 LYS 437 HB2 -0.60 -0.02 0.13 -0.04 1.87 1.34 3a12H1 LYS 437 HB3 -1.11 0.06 0.19 -0.04 1.79 0.89 3a12H1 LYS 437 HG2 -1.49 -0.03 -0.27 -0.04 1.46 -0.37 3a12H1 LYS 437 HG3 -0.57 -0.04 0.04 -0.04 1.46 0.85 3a12H1 LYS 437 HD2 -0.60 -0.03 0.02 -0.04 1.69 1.04 3a12H1 LYS 437 HD3 -1.49 0.01 -0.06 -0.04 1.68 0.10 3a12H1 LYS 437 HE2 -0.43 -0.08 -0.07 -0.04 2.99 2.36 3a12H1 LYS 437 HE3 -0.31 -0.06 -0.02 -0.04 2.99 2.56 3a12H1 TRP 438 H -0.17 0.50 0.08 -0.55 7.97 7.83 3a12H1 TRP 438 HA -0.20 0.16 0.79 -0.75 4.62 4.62 3a12H1 TRP 438 HB2 -0.60 0.05 -0.00 -0.04 3.23 2.63 3a12H1 TRP 438 HB3 -1.06 -0.04 -0.06 -0.04 3.23 2.03 3a12H1 TRP 438 HD1 -0.16 0.01 -0.10 -0.04 7.22 6.94 3a12H1 TRP 438 HE1 -0.06 -0.05 -0.13 -0.04 10.20 9.93 3a12H1 TRP 438 HE3 -0.19 0.02 0.01 -0.04 7.59 7.39 3a12H1 TRP 438 HZ2 -0.02 -0.03 -0.19 -0.04 7.44 7.16 3a12H1 TRP 438 HZ3 -0.03 0.01 0.02 -0.04 7.13 7.09 3a12H1 TRP 438 HH2 0.02 -0.11 -0.38 -0.04 7.19 6.68 3a12H1 GLY 439 H -0.06 0.57 0.13 -0.55 8.43 8.53 3a12H1 GLY 439 HA2 -0.13 0.03 0.39 -0.51 4.01 3.79 3a12H1 GLY 439 HA3 -0.01 -0.05 0.46 -0.51 4.01 3.90 3a12H1 HIS 440 H 0.13 0.10 0.15 -0.55 8.41 8.25 3a12H1 HIS 440 HA 0.22 0.28 0.82 -0.75 4.63 5.19 3a12H1 HIS 440 HB2 0.07 -0.05 0.13 -0.04 3.26 3.37 3a12H1 HIS 440 HB3 0.06 0.04 0.25 -0.04 3.20 3.51 3a12H1 HIS 440 HD2 0.05 0.00 -0.02 -0.04 6.97 6.96 3a12H1 HIS 440 HE1 0.05 -0.13 0.00 -0.04 7.75 7.63 3a12H1 VAL 441 H 0.20 0.46 -0.14 -0.55 8.24 8.21 3a12H1 VAL 441 HA 0.13 0.01 0.37 -0.75 4.13 3.89 3a12H1 VAL 441 HB 0.15 0.11 0.05 -0.04 2.12 2.38 3a12H1 VAL 441 HG13 0.10 -0.04 -0.24 -0.04 0.97 0.75 3a12H1 VAL 441 HG23 0.09 -0.02 0.01 -0.04 0.95 0.98 3a12H1 THR 442 H 0.08 0.08 0.14 -0.55 8.28 8.03 3a12H1 THR 442 HA 0.04 0.32 0.94 -0.75 4.39 4.94 3a12H1 THR 442 HB 0.04 -0.15 0.16 -0.04 4.32 4.34 3a12H1 THR 442 HG23 0.02 0.03 -0.23 -0.04 1.22 0.99 3a12H1 PRO 443 HA 0.05 0.01 0.41 -0.51 4.44 4.41 3a12H1 PRO 443 HB2 0.01 -0.15 -0.01 -0.04 2.28 2.09 3a12H1 PRO 443 HB3 0.03 -0.05 0.06 -0.04 2.02 2.01 3a12H1 PRO 443 HG2 -0.02 0.17 0.17 -0.04 2.03 2.31 3a12H1 PRO 443 HG3 0.05 0.01 -0.02 -0.04 2.03 2.03 3a12H1 PRO 443 HD2 -0.01 0.18 0.31 -0.04 3.68 4.11 3a12H1 PRO 443 HD3 0.07 0.43 0.24 -0.04 3.65 4.35 3a12H1 VAL 444 H 0.04 0.12 0.06 -0.55 8.24 7.90 3a12H1 VAL 444 HA 0.02 0.26 0.57 -0.75 4.13 4.24 3a12H1 VAL 444 HB 0.03 -0.03 0.03 -0.04 2.12 2.12 3a12H1 VAL 444 HG13 0.02 -0.01 0.03 -0.04 0.97 0.98 3a12H1 VAL 444 HG23 0.03 0.07 -0.26 -0.04 0.95 0.74