============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 72 rings ring int. center anis. iso. PHE 5 1.000 42.452 1.837 92.816 -99.200 -91.000 PHE 17 1.000 30.873 18.287 93.053 -99.200 -91.000 PHE 38 1.000 26.912 17.726 88.432 -99.200 -91.000 TRP 60 1.040 23.034 17.000 82.866 -99.200 -91.000 TRP6 60 1.020 24.966 18.351 82.992 -99.200 -91.000 PHE 83 1.000 26.173 29.940 83.737 -99.200 -91.000 PHE 89 1.000 29.711 20.588 83.712 -99.200 -91.000 PHE 114 1.000 45.235 -6.536 96.780 -99.200 -91.000 TRP 123 1.040 29.633 12.469 80.588 -99.200 -91.000 TRP6 123 1.020 30.812 13.192 82.507 -99.200 -91.000 HIS 143 0.900 47.574 0.750 82.428 -99.200 -91.000 PHE 144 1.000 42.429 0.489 87.078 -99.200 -91.000 PHE 146 1.000 36.081 -7.869 86.453 -99.200 -91.000 TYR 163 0.840 28.017 1.467 96.690 -99.200 -91.000 PHE 165 1.000 26.795 -5.025 87.658 -99.200 -91.000 PHE 179 1.000 33.774 2.095 96.651 -99.200 -91.000 HIS 236 0.900 49.416 -11.544 67.187 -99.200 -91.000 TYR 238 0.840 49.023 -13.468 60.897 -99.200 -91.000 HIS 248 0.900 52.808 -12.021 63.630 -99.200 -91.000 PHE 249 1.000 50.760 -5.976 60.310 -99.200 -91.000 HIS 262 0.900 62.914 -9.372 64.711 -99.200 -91.000 PHE 264 1.000 71.087 -14.391 64.832 -99.200 -91.000 TRP 268 1.040 55.350 -10.290 68.031 -99.200 -91.000 TRP6 268 1.020 54.336 -9.243 69.884 -99.200 -91.000 TYR 269 0.840 57.106 -10.737 74.395 -99.200 -91.000 TRP 271 1.040 60.854 -3.721 68.031 -99.200 -91.000 TRP6 271 1.020 62.359 -1.903 68.191 -99.200 -91.000 TYR 273 0.840 59.620 -4.015 78.925 -99.200 -91.000 TYR 283 0.840 54.154 9.119 66.792 -99.200 -91.000 TYR 293 0.840 64.514 -13.350 63.011 -99.200 -91.000 TYR 305 0.840 66.058 -15.612 54.915 -99.200 -91.000 PHE 317 1.000 54.074 -4.822 56.498 -99.200 -91.000 PHE 328 1.000 60.154 1.331 57.019 -99.200 -91.000 HIS 331 0.900 68.601 -4.075 69.013 -99.200 -91.000 TRP 333 1.040 72.058 -8.994 61.279 -99.200 -91.000 TRP6 333 1.020 73.062 -8.491 59.201 -99.200 -91.000 TRP 339 1.040 71.428 3.036 59.680 -99.200 -91.000 TRP6 339 1.020 70.750 5.249 60.121 -99.200 -91.000 TYR 340 0.840 72.250 -1.366 53.384 -99.200 -91.000 PHE 344 1.000 70.044 0.929 47.588 -99.200 -91.000 TYR 345 0.840 63.145 0.569 47.882 -99.200 -91.000 PHE 359 1.000 75.248 4.456 55.608 -99.200 -91.000 PHE 378 1.000 82.116 -6.522 63.629 -99.200 -91.000 TYR 380 0.840 79.126 -12.154 66.321 -99.200 -91.000 TYR 383 0.840 79.864 -21.291 65.356 -99.200 -91.000 PHE 384 1.000 76.309 -16.489 64.140 -99.200 -91.000 PHE 402 1.000 65.811 -17.578 71.865 -99.200 -91.000 PHE 406 1.000 66.996 -12.662 73.915 -99.200 -91.000 HIS 417 0.900 87.631 -12.829 72.928 -99.200 -91.000 PHE 426 1.000 74.798 -20.731 72.934 -99.200 -91.000 PHE 446 1.000 56.321 -14.381 72.217 -99.200 -91.000 TYR 447 0.840 62.277 -13.165 72.852 -99.200 -91.000 PHE 451 1.000 64.031 -17.349 67.330 -99.200 -91.000 PHE 456 1.000 68.159 -19.719 66.752 -99.200 -91.000 TRP 462 1.040 67.749 -11.781 58.370 -99.200 -91.000 TRP6 462 1.020 67.030 -9.528 58.404 -99.200 -91.000 TYR 463 0.840 74.639 -12.835 61.639 -99.200 -91.000 TRP 470 1.040 81.678 -4.528 49.158 -99.200 -91.000 TRP6 470 1.020 82.599 -5.244 47.107 -99.200 -91.000 TRP 472 1.040 70.841 -3.182 46.443 -99.200 -91.000 TRP6 472 1.020 69.715 -2.761 48.476 -99.200 -91.000 PHE 494 1.000 80.825 -4.529 76.896 -99.200 -91.000 HIS 503 0.900 85.075 8.272 60.955 -99.200 -91.000 TRP 507 1.040 79.019 8.085 54.459 -99.200 -91.000 TRP6 507 1.020 78.902 7.509 52.163 -99.200 -91.000 HIS 510 0.900 70.618 18.049 56.919 -99.200 -91.000 HIS 515 0.900 76.100 7.113 74.757 -99.200 -91.000 HIS 521 0.900 73.087 -6.335 70.384 -99.200 -91.000 TRP 522 1.040 70.886 -8.647 74.529 -99.200 -91.000 TRP6 522 1.020 70.426 -9.671 72.455 -99.200 -91.000 TRP 538 1.040 64.113 11.354 65.493 -99.200 -91.000 TRP6 538 1.020 63.205 9.432 64.463 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i28A1 ARG 4 HA -0.18 0.04 0.33 -0.75 4.34 3.78 3i28A1 ARG 4 HB2 -1.77 -0.04 -0.01 -0.04 1.90 0.04 3i28A1 ARG 4 HB3 -0.45 0.01 0.05 -0.04 1.80 1.36 3i28A1 ARG 4 HG2 -0.22 -0.06 0.09 -0.04 1.67 1.43 3i28A1 ARG 4 HG3 -0.23 -0.00 0.04 -0.04 1.67 1.43 3i28A1 ARG 4 HD2 -0.05 0.03 0.13 -0.04 3.22 3.29 3i28A1 ARG 4 HD3 -0.01 -0.05 0.05 -0.04 3.22 3.17 3i28A1 ALA 5 H 0.02 0.56 0.39 -0.55 8.40 8.83 3i28A1 ALA 5 HA 0.19 0.31 1.10 -0.75 4.34 5.19 3i28A1 ALA 5 HB3 0.09 -0.03 -0.06 -0.04 1.41 1.38 3i28A1 ALA 6 H 0.29 0.62 0.35 -0.55 8.40 9.12 3i28A1 ALA 6 HA 0.07 0.25 0.91 -0.75 4.34 4.81 3i28A1 ALA 6 HB3 0.10 -0.01 -0.02 -0.04 1.41 1.44 3i28A1 VAL 7 H -0.19 0.64 0.38 -0.55 8.24 8.52 3i28A1 VAL 7 HA 0.11 0.27 1.11 -0.75 4.13 4.87 3i28A1 VAL 7 HB -0.07 -0.08 0.08 -0.04 2.12 2.01 3i28A1 VAL 7 HG13 -0.05 -0.03 -0.21 -0.04 0.97 0.64 3i28A1 VAL 7 HG23 0.14 0.03 -0.29 -0.04 0.95 0.79 3i28A1 PHE 8 H 0.20 0.72 0.44 -0.55 8.34 9.14 3i28A1 PHE 8 HA -0.16 0.12 1.09 -0.75 4.62 4.91 3i28A1 PHE 8 HB2 -0.11 0.01 0.12 -0.04 3.15 3.13 3i28A1 PHE 8 HB3 -0.06 -0.01 0.05 -0.04 3.06 3.00 3i28A1 PHE 8 HD2 0.12 0.05 -0.07 -0.04 7.28 7.34 3i28A1 PHE 8 HE2 0.08 0.03 -0.13 -0.04 7.38 7.31 3i28A1 PHE 8 HZ 0.00 0.04 -0.16 -0.04 7.32 7.17 3i28A1 ASP 9 H -0.13 0.34 0.25 -0.55 8.40 8.32 3i28A1 ASP 9 HA -0.10 0.39 0.79 -0.75 4.63 4.96 3i28A1 ASP 9 HB2 -0.12 0.11 0.28 -0.04 2.71 2.94 3i28A1 ASP 9 HB3 -0.04 -0.07 0.03 -0.04 2.70 2.58 3i28A1 LEU 10 H -0.06 0.08 0.15 -0.55 8.37 8.00 3i28A1 LEU 10 HA -0.06 0.20 0.86 -0.75 4.35 4.59 3i28A1 LEU 10 HB2 -0.11 0.11 -0.00 -0.04 1.64 1.59 3i28A1 LEU 10 HB3 -0.09 -0.11 0.19 -0.04 1.64 1.59 3i28A1 LEU 10 HG -0.06 -0.06 -0.25 -0.04 1.64 1.24 3i28A1 LEU 10 HD13 -0.09 0.03 -0.10 -0.04 0.93 0.73 3i28A1 LEU 10 HD23 -0.15 0.01 -0.05 -0.04 0.89 0.66 3i28A1 ASP 11 H -0.02 0.11 0.17 -0.55 8.40 8.11 3i28A1 ASP 11 HA 0.03 0.16 0.44 -0.75 4.63 4.50 3i28A1 ASP 11 HB2 0.06 0.07 0.21 -0.04 2.71 3.01 3i28A1 ASP 11 HB3 0.06 0.00 0.19 -0.04 2.70 2.92 3i28A1 GLY 12 H 0.03 0.65 0.34 -0.55 8.43 8.91 3i28A1 GLY 12 HA2 0.04 -0.04 0.41 -0.51 4.01 3.91 3i28A1 GLY 12 HA3 0.03 0.04 0.58 -0.51 4.01 4.15 3i28A1 VAL 13 H 0.02 0.29 -0.31 -0.55 8.24 7.70 3i28A1 VAL 13 HA 0.04 0.19 0.84 -0.75 4.13 4.45 3i28A1 VAL 13 HB 0.03 0.06 -0.22 -0.04 2.12 1.95 3i28A1 VAL 13 HG13 0.14 0.00 -0.16 -0.04 0.97 0.91 3i28A1 VAL 13 HG23 0.01 -0.00 -0.35 -0.04 0.95 0.56 3i28A1 LEU 14 H 0.02 0.36 0.15 -0.55 8.37 8.35 3i28A1 LEU 14 HA 0.01 0.12 0.83 -0.75 4.35 4.56 3i28A1 LEU 14 HB2 -0.06 0.00 0.17 -0.04 1.64 1.71 3i28A1 LEU 14 HB3 -0.03 -0.01 0.11 -0.04 1.64 1.66 3i28A1 LEU 14 HG 0.02 -0.01 -0.03 -0.04 1.64 1.57 3i28A1 LEU 14 HD13 -0.32 0.02 -0.07 -0.04 0.93 0.52 3i28A1 LEU 14 HD23 -0.10 0.00 -0.10 -0.04 0.89 0.65 3i28A1 ALA 15 H 0.01 0.21 0.01 -0.55 8.40 8.08 3i28A1 ALA 15 HA 0.01 0.27 0.86 -0.75 4.34 4.72 3i28A1 ALA 15 HB3 0.00 0.00 -0.21 -0.04 1.41 1.16 3i28A1 LEU 16 H 0.02 0.83 0.21 -0.55 8.37 8.88 3i28A1 LEU 16 HA 0.03 -0.11 0.66 -0.75 4.35 4.18 3i28A1 LEU 16 HB2 0.02 0.09 -0.05 -0.04 1.64 1.65 3i28A1 LEU 16 HB3 0.02 -0.02 0.02 -0.04 1.64 1.61 3i28A1 LEU 16 HG 0.02 -0.06 -0.65 -0.04 1.64 0.91 3i28A1 LEU 16 HD13 0.02 0.01 -0.08 -0.04 0.93 0.84 3i28A1 LEU 16 HD23 0.03 0.04 -0.07 -0.04 0.89 0.84 3i28A1 PRO 17 HA 0.03 0.02 0.38 -0.51 4.44 4.35 3i28A1 PRO 17 HB2 0.02 0.02 -0.14 -0.04 2.28 2.14 3i28A1 PRO 17 HB3 0.02 0.05 0.05 -0.04 2.02 2.09 3i28A1 PRO 17 HG2 0.02 0.01 -0.10 -0.04 2.03 1.91 3i28A1 PRO 17 HG3 0.01 0.06 -0.02 -0.04 2.03 2.04 3i28A1 PRO 17 HD2 0.02 0.32 0.28 -0.04 3.68 4.26 3i28A1 PRO 17 HD3 0.01 0.10 0.04 -0.04 3.65 3.76 3i28A1 ALA 18 H 0.05 0.16 0.15 -0.55 8.40 8.22 3i28A1 ALA 18 HA 0.07 0.04 0.52 -0.75 4.34 4.22 3i28A1 ALA 18 HB3 0.10 0.02 0.09 -0.04 1.41 1.58 3i28A1 VAL 19 H 0.11 0.20 0.20 -0.55 8.24 8.21 3i28A1 VAL 19 HA 0.04 0.18 0.31 -0.75 4.13 3.90 3i28A1 VAL 19 HB 0.24 -0.07 0.10 -0.04 2.12 2.35 3i28A1 VAL 19 HG13 0.16 -0.01 -0.12 -0.04 0.97 0.97 3i28A1 VAL 19 HG23 0.21 0.06 -0.05 -0.04 0.95 1.12 3i28A1 PHE 20 H 0.22 0.07 -0.34 -0.55 8.34 7.74 3i28A1 PHE 20 HA -0.17 0.05 0.33 -0.75 4.62 4.08 3i28A1 PHE 20 HB2 -0.01 0.02 0.05 -0.04 3.15 3.17 3i28A1 PHE 20 HB3 -0.00 0.01 -0.04 -0.04 3.06 2.99 3i28A1 PHE 20 HD2 -0.09 0.02 -0.13 -0.04 7.28 7.03 3i28A1 PHE 20 HE2 0.09 0.05 -0.02 -0.04 7.38 7.47 3i28A1 PHE 20 HZ 0.07 0.04 -0.01 -0.04 7.32 7.38 3i28A1 GLY 21 H 0.09 0.81 -0.37 -0.55 8.43 8.42 3i28A1 GLY 21 HA2 0.01 0.03 0.54 -0.51 4.01 4.08 3i28A1 GLY 21 HA3 0.04 0.07 0.30 -0.51 4.01 3.91 3i28A1 VAL 22 H -0.11 0.66 -0.24 -0.55 8.24 8.00 3i28A1 VAL 22 HA -0.09 0.10 0.61 -0.75 4.13 4.00 3i28A1 VAL 22 HB -0.12 0.07 0.13 -0.04 2.12 2.16 3i28A1 VAL 22 HG13 -0.36 0.03 -0.14 -0.04 0.97 0.45 3i28A1 VAL 22 HG23 -0.13 -0.00 0.02 -0.04 0.95 0.80 3i28A1 LEU 23 H -0.31 0.30 -0.18 -0.55 8.37 7.64 3i28A1 LEU 23 HA -0.21 0.06 0.38 -0.75 4.35 3.83 3i28A1 LEU 23 HB2 -0.49 0.16 0.11 -0.04 1.64 1.37 3i28A1 LEU 23 HB3 -0.24 -0.14 -0.09 -0.04 1.64 1.13 3i28A1 LEU 23 HG -0.50 0.05 0.03 -0.04 1.64 1.18 3i28A1 LEU 23 HD13 -0.44 0.01 -0.20 -0.04 0.93 0.26 3i28A1 LEU 23 HD23 -0.25 -0.01 -0.09 -0.04 0.89 0.50 3i28A1 GLY 24 H -0.19 0.23 -0.29 -0.55 8.43 7.63 3i28A1 GLY 24 HA2 -0.07 -0.04 0.36 -0.51 4.01 3.74 3i28A1 GLY 24 HA3 -0.07 0.12 0.26 -0.51 4.01 3.82 3i28A1 ARG 25 H -0.07 0.33 -0.17 -0.55 8.46 8.00 3i28A1 ARG 25 HA -0.03 0.06 0.51 -0.75 4.34 4.13 3i28A1 ARG 25 HB2 -0.05 0.05 0.18 -0.04 1.90 2.04 3i28A1 ARG 25 HB3 -0.03 0.01 0.01 -0.04 1.80 1.75 3i28A1 ARG 25 HG2 -0.02 -0.01 0.06 -0.04 1.67 1.66 3i28A1 ARG 25 HG3 -0.02 0.02 0.06 -0.04 1.67 1.68 3i28A1 ARG 25 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 3i28A1 ARG 25 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18 3i28A1 THR 26 H -0.08 0.68 -0.19 -0.55 8.28 8.14 3i28A1 THR 26 HA -0.03 0.04 0.45 -0.75 4.39 4.10 3i28A1 THR 26 HB -0.07 0.03 0.14 -0.04 4.32 4.37 3i28A1 THR 26 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 3i28A1 GLU 27 H -0.04 0.58 -0.11 -0.55 8.60 8.48 3i28A1 GLU 27 HA 0.00 -0.02 0.35 -0.75 4.29 3.87 3i28A1 GLU 27 HB2 -0.03 0.15 0.15 -0.04 2.09 2.32 3i28A1 GLU 27 HB3 -0.02 0.12 -0.15 -0.04 1.99 1.90 3i28A1 GLU 27 HG2 -0.01 -0.00 -0.00 -0.04 2.34 2.28 3i28A1 GLU 27 HG3 -0.03 0.17 0.06 -0.04 2.34 2.50 3i28A1 GLU 28 H -0.02 0.37 -0.23 -0.55 8.60 8.18 3i28A1 GLU 28 HA -0.01 0.07 0.43 -0.75 4.29 4.02 3i28A1 GLU 28 HB2 -0.01 0.01 0.15 -0.04 2.09 2.20 3i28A1 GLU 28 HB3 -0.01 0.08 0.17 -0.04 1.99 2.19 3i28A1 GLU 28 HG2 -0.01 0.03 -0.10 -0.04 2.34 2.22 3i28A1 GLU 28 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.33 3i28A1 ALA 29 H -0.01 0.55 -0.01 -0.55 8.40 8.38 3i28A1 ALA 29 HA -0.00 0.01 0.40 -0.75 4.34 3.99 3i28A1 ALA 29 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.47 3i28A1 LEU 30 H 0.01 0.48 -0.30 -0.55 8.37 8.02 3i28A1 LEU 30 HA 0.02 0.07 0.54 -0.75 4.35 4.22 3i28A1 LEU 30 HB2 0.03 -0.00 0.03 -0.04 1.64 1.66 3i28A1 LEU 30 HB3 0.04 -0.05 0.12 -0.04 1.64 1.70 3i28A1 LEU 30 HG 0.05 0.21 0.03 -0.04 1.64 1.89 3i28A1 LEU 30 HD13 0.21 -0.05 -0.03 -0.04 0.93 1.02 3i28A1 LEU 30 HD23 0.03 -0.03 -0.16 -0.04 0.89 0.69 3i28A1 ALA 31 H -0.00 0.44 -0.59 -0.55 8.40 7.70 3i28A1 ALA 31 HA -0.01 0.01 0.36 -0.75 4.34 3.95 3i28A1 ALA 31 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 3i28A1 LEU 32 H -0.01 0.58 -0.05 -0.55 8.37 8.34 3i28A1 LEU 32 HA -0.03 0.21 0.73 -0.75 4.35 4.50 3i28A1 LEU 32 HB2 -0.02 -0.15 0.04 -0.04 1.64 1.47 3i28A1 LEU 32 HB3 -0.05 -0.02 0.04 -0.04 1.64 1.58 3i28A1 LEU 32 HG -0.03 0.08 -0.17 -0.04 1.64 1.48 3i28A1 LEU 32 HD13 -0.05 -0.05 -0.05 -0.04 0.93 0.74 3i28A1 LEU 32 HD23 -0.11 0.01 -0.01 -0.04 0.89 0.74 3i28A1 PRO 33 HA -0.01 0.05 0.45 -0.51 4.44 4.42 3i28A1 PRO 33 HB2 -0.01 -0.07 -0.03 -0.04 2.28 2.13 3i28A1 PRO 33 HB3 -0.01 0.07 0.08 -0.04 2.02 2.12 3i28A1 PRO 33 HG2 -0.03 0.04 0.04 -0.04 2.03 2.05 3i28A1 PRO 33 HG3 -0.02 0.13 0.07 -0.04 2.03 2.16 3i28A1 PRO 33 HD2 -0.05 -0.01 0.14 -0.04 3.68 3.72 3i28A1 PRO 33 HD3 -0.04 0.24 0.19 -0.04 3.65 4.00 3i28A1 ARG 34 H -0.00 0.15 0.16 -0.55 8.46 8.21 3i28A1 ARG 34 HA -0.01 0.00 0.41 -0.75 4.34 3.99 3i28A1 ARG 34 HB2 0.01 0.02 0.06 -0.04 1.90 1.94 3i28A1 ARG 34 HB3 0.01 -0.02 0.08 -0.04 1.80 1.83 3i28A1 ARG 34 HG2 -0.00 -0.01 0.18 -0.04 1.67 1.79 3i28A1 ARG 34 HG3 0.00 0.03 0.06 -0.04 1.67 1.72 3i28A1 ARG 34 HD2 -0.00 -0.02 0.04 -0.04 3.22 3.19 3i28A1 ARG 34 HD3 -0.00 0.08 0.03 -0.04 3.22 3.28 3i28A1 GLY 35 H -0.01 0.11 0.16 -0.55 8.43 8.15 3i28A1 GLY 35 HA2 0.01 -0.07 0.32 -0.51 4.01 3.77 3i28A1 GLY 35 HA3 0.02 0.21 0.29 -0.51 4.01 4.02 3i28A1 LEU 36 H -0.00 0.57 -0.53 -0.55 8.37 7.86 3i28A1 LEU 36 HA 0.01 0.10 0.28 -0.75 4.35 3.98 3i28A1 LEU 36 HB2 -0.02 0.22 0.01 -0.04 1.64 1.80 3i28A1 LEU 36 HB3 -0.02 -0.10 0.02 -0.04 1.64 1.50 3i28A1 LEU 36 HG -0.06 0.08 -0.09 -0.04 1.64 1.53 3i28A1 LEU 36 HD13 -0.05 -0.02 -0.25 -0.04 0.93 0.58 3i28A1 LEU 36 HD23 -0.02 -0.02 -0.19 -0.04 0.89 0.63 3i28A1 LEU 37 H 0.00 0.14 -0.17 -0.55 8.37 7.80 3i28A1 LEU 37 HA 0.08 0.12 0.41 -0.75 4.35 4.21 3i28A1 LEU 37 HB2 -0.03 -0.03 0.02 -0.04 1.64 1.56 3i28A1 LEU 37 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.59 3i28A1 LEU 37 HG 0.04 0.04 -0.02 -0.04 1.64 1.66 3i28A1 LEU 37 HD13 0.04 0.04 -0.03 -0.04 0.93 0.95 3i28A1 LEU 37 HD23 0.21 0.01 -0.07 -0.04 0.89 1.00 3i28A1 ASN 38 H -0.02 0.06 -0.29 -0.55 8.53 7.73 3i28A1 ASN 38 HA -0.02 0.04 0.40 -0.75 4.76 4.44 3i28A1 ASN 38 HB2 -0.01 0.01 0.09 -0.04 2.88 2.94 3i28A1 ASN 38 HB3 0.13 0.05 -0.01 -0.04 2.79 2.92 3i28A1 ASN 38 HD21 -0.40 0.02 0.03 -0.04 7.03 6.63 3i28A1 ASN 38 HD22 -0.11 -0.00 0.01 -0.04 7.74 7.60 3i28A1 ASP 39 H 0.07 0.58 -0.27 -0.55 8.40 8.23 3i28A1 ASP 39 HA 0.12 0.02 0.44 -0.75 4.63 4.45 3i28A1 ASP 39 HB2 0.06 0.10 0.05 -0.04 2.71 2.87 3i28A1 ASP 39 HB3 0.05 0.15 0.12 -0.04 2.70 2.98 3i28A1 ALA 40 H 0.10 0.53 -0.07 -0.55 8.40 8.41 3i28A1 ALA 40 HA 0.06 0.04 0.40 -0.75 4.34 4.10 3i28A1 ALA 40 HB3 0.07 0.01 -0.05 -0.04 1.41 1.41 3i28A1 PHE 41 H 0.31 0.43 -0.31 -0.55 8.34 8.22 3i28A1 PHE 41 HA 0.25 -0.02 0.38 -0.75 4.62 4.49 3i28A1 PHE 41 HB2 0.21 0.04 0.10 -0.04 3.15 3.46 3i28A1 PHE 41 HB3 0.19 0.16 0.13 -0.04 3.06 3.49 3i28A1 PHE 41 HD2 0.47 0.03 -0.08 -0.04 7.28 7.66 3i28A1 PHE 41 HE2 0.03 -0.02 -0.06 -0.04 7.38 7.29 3i28A1 PHE 41 HZ 0.06 -0.01 -0.06 -0.04 7.32 7.26 3i28A1 GLN 42 H 0.26 0.38 -0.26 -0.55 8.47 8.29 3i28A1 GLN 42 HA 0.04 0.10 0.65 -0.75 4.36 4.40 3i28A1 GLN 42 HB2 0.14 -0.08 0.10 -0.04 2.15 2.27 3i28A1 GLN 42 HB3 0.31 -0.04 0.02 -0.04 2.02 2.27 3i28A1 GLN 42 HG2 0.19 -0.07 -0.00 -0.04 2.40 2.47 3i28A1 GLN 42 HG3 0.18 0.20 0.16 -0.04 2.39 2.90 3i28A1 GLN 42 HE21 0.07 -0.05 -0.05 -0.04 6.97 6.90 3i28A1 GLN 42 HE22 0.10 -0.01 -0.02 -0.04 7.69 7.72 3i28A1 LYS 43 H 0.09 0.26 -0.42 -0.55 8.42 7.80 3i28A1 LYS 43 HA 0.05 -0.04 0.31 -0.75 4.32 3.88 3i28A1 LYS 43 HB2 0.04 0.12 0.19 -0.04 1.87 2.18 3i28A1 LYS 43 HB3 0.02 -0.02 0.10 -0.04 1.79 1.85 3i28A1 LYS 43 HG2 0.02 -0.03 -0.06 -0.04 1.46 1.35 3i28A1 LYS 43 HG3 0.03 -0.00 0.05 -0.04 1.46 1.49 3i28A1 LYS 43 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 3i28A1 LYS 43 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 3i28A1 LYS 43 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.98 3i28A1 LYS 43 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 3i28A1 GLY 44 H 0.03 0.13 0.18 -0.55 8.43 8.22 3i28A1 GLY 44 HA2 0.02 0.02 0.32 -0.51 4.01 3.86 3i28A1 GLY 44 HA3 0.01 0.09 0.54 -0.51 4.01 4.14 3i28A1 GLY 45 H 0.03 0.50 -0.17 -0.55 8.43 8.25 3i28A1 GLY 45 HA2 0.03 0.08 0.31 -0.51 4.01 3.93 3i28A1 GLY 45 HA3 0.03 0.04 0.33 -0.51 4.01 3.90 3i28A1 PRO 46 HA 0.01 0.02 0.33 -0.51 4.44 4.30 3i28A1 PRO 46 HB2 0.01 0.05 0.05 -0.04 2.28 2.35 3i28A1 PRO 46 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 3i28A1 PRO 46 HG2 0.02 0.05 0.08 -0.04 2.03 2.14 3i28A1 PRO 46 HG3 0.02 0.03 0.10 -0.04 2.03 2.13 3i28A1 PRO 46 HD2 0.02 0.15 0.19 -0.04 3.68 4.00 3i28A1 PRO 46 HD3 0.03 0.07 0.21 -0.04 3.65 3.91 3i28A1 GLU 47 H 0.01 0.36 -0.26 -0.55 8.60 8.16 3i28A1 GLU 47 HA 0.01 0.20 0.87 -0.75 4.29 4.61 3i28A1 GLU 47 HB2 0.01 0.03 0.06 -0.04 2.09 2.15 3i28A1 GLU 47 HB3 0.01 -0.03 0.14 -0.04 1.99 2.07 3i28A1 GLU 47 HG2 0.01 -0.09 -0.16 -0.04 2.34 2.06 3i28A1 GLU 47 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.27 3i28A1 GLY 48 H 0.01 0.68 -0.38 -0.55 8.43 8.20 3i28A1 GLY 48 HA2 0.01 0.06 0.38 -0.51 4.01 3.96 3i28A1 GLY 48 HA3 0.02 0.24 0.31 -0.51 4.01 4.07 3i28A1 ALA 49 H 0.02 0.23 0.13 -0.55 8.40 8.24 3i28A1 ALA 49 HA 0.07 0.10 0.28 -0.75 4.34 4.03 3i28A1 ALA 49 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 3i28A1 THR 50 H 0.09 0.23 -0.19 -0.55 8.28 7.86 3i28A1 THR 50 HA 0.00 -0.00 0.30 -0.75 4.39 3.93 3i28A1 THR 50 HB -0.18 0.10 0.07 -0.04 4.32 4.26 3i28A1 THR 50 HG23 -0.67 -0.03 -0.09 -0.04 1.22 0.38 3i28A1 THR 51 H -0.00 0.23 -0.36 -0.55 8.28 7.59 3i28A1 THR 51 HA -0.02 -0.00 0.43 -0.75 4.39 4.04 3i28A1 THR 51 HB 0.01 0.19 -0.09 -0.04 4.32 4.39 3i28A1 THR 51 HG23 0.00 0.01 -0.12 -0.04 1.22 1.07 3i28A1 ARG 52 H 0.02 0.46 -0.26 -0.55 8.46 8.12 3i28A1 ARG 52 HA 0.01 0.07 0.39 -0.75 4.34 4.06 3i28A1 ARG 52 HB2 0.06 0.12 0.07 -0.04 1.90 2.11 3i28A1 ARG 52 HB3 0.03 -0.08 -0.07 -0.04 1.80 1.64 3i28A1 ARG 52 HG2 0.02 -0.01 -0.04 -0.04 1.67 1.60 3i28A1 ARG 52 HG3 0.02 0.27 -0.10 -0.04 1.67 1.82 3i28A1 ARG 52 HD2 0.02 0.06 -0.09 -0.04 3.22 3.17 3i28A1 ARG 52 HD3 0.04 -0.07 -0.07 -0.04 3.22 3.07 3i28A1 LEU 53 H 0.02 0.54 -0.17 -0.55 8.37 8.22 3i28A1 LEU 53 HA -0.01 0.06 0.50 -0.75 4.35 4.15 3i28A1 LEU 53 HB2 -0.16 -0.01 0.02 -0.04 1.64 1.45 3i28A1 LEU 53 HB3 -0.32 0.21 0.14 -0.04 1.64 1.62 3i28A1 LEU 53 HG -0.14 0.00 -0.33 -0.04 1.64 1.13 3i28A1 LEU 53 HD13 -0.11 0.03 -0.18 -0.04 0.93 0.63 3i28A1 LEU 53 HD23 -1.47 -0.02 -0.09 -0.04 0.89 -0.73 3i28A1 MET 54 H -0.06 0.54 -0.15 -0.55 8.47 8.25 3i28A1 MET 54 HA 0.02 0.15 0.38 -0.75 4.52 4.32 3i28A1 MET 54 HB2 -0.01 0.09 0.02 -0.04 2.15 2.21 3i28A1 MET 54 HB3 0.00 -0.15 0.09 -0.04 2.03 1.93 3i28A1 MET 54 HG2 -0.08 0.27 0.02 -0.04 2.63 2.80 3i28A1 MET 54 HG3 0.02 -0.06 -0.07 -0.04 2.56 2.41 3i28A1 MET 54 HE3 0.25 -0.01 -0.10 -0.04 2.10 2.19 3i28A1 LYS 55 H -0.01 0.42 -0.38 -0.55 8.42 7.89 3i28A1 LYS 55 HA -0.04 0.13 0.55 -0.75 4.32 4.22 3i28A1 LYS 55 HB2 -0.01 0.02 0.04 -0.04 1.87 1.87 3i28A1 LYS 55 HB3 -0.02 0.02 0.02 -0.04 1.79 1.77 3i28A1 LYS 55 HG2 -0.03 -0.10 -0.38 -0.04 1.46 0.91 3i28A1 LYS 55 HG3 -0.01 0.12 -0.14 -0.04 1.46 1.38 3i28A1 LYS 55 HD2 -0.01 -0.01 -0.11 -0.04 1.69 1.53 3i28A1 LYS 55 HD3 -0.02 0.12 -0.06 -0.04 1.68 1.69 3i28A1 LYS 55 HE2 -0.02 -0.15 -0.06 -0.04 2.99 2.73 3i28A1 LYS 55 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 3i28A1 GLY 56 H -0.00 0.34 -0.32 -0.55 8.43 7.89 3i28A1 GLY 56 HA2 0.01 -0.08 0.36 -0.51 4.01 3.79 3i28A1 GLY 56 HA3 -0.01 0.34 0.62 -0.51 4.01 4.45 3i28A1 GLU 57 H 0.00 0.48 0.02 -0.55 8.60 8.55 3i28A1 GLU 57 HA 0.01 0.11 0.46 -0.75 4.29 4.12 3i28A1 GLU 57 HB2 0.02 -0.05 0.03 -0.04 2.09 2.04 3i28A1 GLU 57 HB3 0.01 -0.05 0.00 -0.04 1.99 1.91 3i28A1 GLU 57 HG2 -0.00 0.04 -0.04 -0.04 2.34 2.30 3i28A1 GLU 57 HG3 -0.00 0.04 -0.04 -0.04 2.34 2.29 3i28A1 ILE 58 H 0.03 0.25 -0.09 -0.55 8.25 7.89 3i28A1 ILE 58 HA 0.03 0.18 0.71 -0.75 4.18 4.36 3i28A1 ILE 58 HB 0.06 -0.09 0.00 -0.04 1.89 1.82 3i28A1 ILE 58 HG12 0.06 -0.03 -0.34 -0.04 1.49 1.14 3i28A1 ILE 58 HG13 0.07 -0.02 -0.34 -0.04 1.21 0.88 3i28A1 ILE 58 HG23 0.04 0.01 -0.24 -0.04 0.93 0.70 3i28A1 ILE 58 HD13 0.16 0.01 -0.17 -0.04 0.88 0.85 3i28A1 THR 59 H 0.05 0.10 0.13 -0.55 8.28 8.01 3i28A1 THR 59 HA 0.06 0.26 0.80 -0.75 4.39 4.76 3i28A1 THR 59 HB 0.06 -0.02 0.17 -0.04 4.32 4.48 3i28A1 THR 59 HG23 0.04 0.06 -0.01 -0.04 1.22 1.27 3i28A1 LEU 60 H 0.08 0.67 0.35 -0.55 8.37 8.93 3i28A1 LEU 60 HA -0.09 0.11 0.39 -0.75 4.35 4.00 3i28A1 LEU 60 HB2 -0.10 0.12 0.08 -0.04 1.64 1.70 3i28A1 LEU 60 HB3 0.02 -0.18 0.20 -0.04 1.64 1.63 3i28A1 LEU 60 HG -0.13 -0.03 -0.12 -0.04 1.64 1.32 3i28A1 LEU 60 HD13 -0.96 0.01 -0.00 -0.04 0.93 -0.07 3i28A1 LEU 60 HD23 -0.31 -0.00 -0.04 -0.04 0.89 0.49 3i28A1 SER 61 H 0.05 0.08 -0.13 -0.55 8.46 7.92 3i28A1 SER 61 HA 0.04 0.07 0.45 -0.75 4.49 4.30 3i28A1 SER 61 HB2 0.03 0.03 0.01 -0.04 3.95 3.99 3i28A1 SER 61 HB3 0.02 0.09 0.01 -0.04 3.93 4.01 3i28A1 GLN 62 H 0.06 0.06 -0.24 -0.55 8.47 7.80 3i28A1 GLN 62 HA 0.02 0.12 0.60 -0.75 4.36 4.34 3i28A1 GLN 62 HB2 0.07 0.07 0.06 -0.04 2.15 2.30 3i28A1 GLN 62 HB3 0.04 0.05 0.05 -0.04 2.02 2.12 3i28A1 GLN 62 HG2 0.02 0.07 0.03 -0.04 2.40 2.49 3i28A1 GLN 62 HG3 0.04 -0.13 0.05 -0.04 2.39 2.31 3i28A1 GLN 62 HE21 0.02 0.10 0.05 -0.04 6.97 7.10 3i28A1 GLN 62 HE22 0.02 0.01 0.03 -0.04 7.69 7.71 3i28A1 TRP 63 H 0.20 0.27 -0.39 -0.55 7.97 7.52 3i28A1 TRP 63 HA -0.08 0.07 0.41 -0.75 4.62 4.27 3i28A1 TRP 63 HB2 -0.11 0.05 -0.04 -0.04 3.23 3.09 3i28A1 TRP 63 HB3 -0.18 0.09 0.13 -0.04 3.23 3.23 3i28A1 TRP 63 HD1 -0.13 0.11 -0.26 -0.04 7.22 6.90 3i28A1 TRP 63 HE1 -0.27 0.01 -0.14 -0.04 10.20 9.76 3i28A1 TRP 63 HE3 -0.35 0.10 -0.10 -0.04 7.59 7.20 3i28A1 TRP 63 HZ2 -0.16 0.06 -0.03 -0.04 7.44 7.27 3i28A1 TRP 63 HZ3 -0.93 -0.03 -0.08 -0.04 7.13 6.06 3i28A1 TRP 63 HH2 -0.62 -0.01 -0.06 -0.04 7.19 6.46 3i28A1 ILE 64 H 0.11 0.40 -0.08 -0.55 8.25 8.12 3i28A1 ILE 64 HA -0.44 -0.04 0.30 -0.75 4.18 3.25 3i28A1 ILE 64 HB -0.04 0.21 0.12 -0.04 1.89 2.14 3i28A1 ILE 64 HG12 0.09 0.27 0.13 -0.04 1.49 1.94 3i28A1 ILE 64 HG13 0.02 -0.05 0.03 -0.04 1.21 1.16 3i28A1 ILE 64 HG23 -0.09 -0.04 -0.13 -0.04 0.93 0.63 3i28A1 ILE 64 HD13 0.11 -0.04 -0.08 -0.04 0.88 0.83 3i28A1 PRO 65 HA -0.12 0.00 0.47 -0.51 4.44 4.28 3i28A1 PRO 65 HB2 -0.08 0.10 -0.03 -0.04 2.28 2.22 3i28A1 PRO 65 HB3 -0.06 0.02 0.07 -0.04 2.02 2.01 3i28A1 PRO 65 HG2 -0.04 0.11 0.07 -0.04 2.03 2.13 3i28A1 PRO 65 HG3 -0.05 -0.00 0.07 -0.04 2.03 2.00 3i28A1 PRO 65 HD2 -0.06 0.20 -0.55 -0.04 3.68 3.23 3i28A1 PRO 65 HD3 -0.06 0.10 0.08 -0.04 3.65 3.73 3i28A1 LEU 66 H -0.25 0.36 -0.27 -0.55 8.37 7.67 3i28A1 LEU 66 HA -0.16 0.05 0.49 -0.75 4.35 3.98 3i28A1 LEU 66 HB2 -0.35 0.16 0.19 -0.04 1.64 1.61 3i28A1 LEU 66 HB3 -0.20 -0.08 0.04 -0.04 1.64 1.36 3i28A1 LEU 66 HG -0.04 -0.02 0.03 -0.04 1.64 1.57 3i28A1 LEU 66 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.83 3i28A1 LEU 66 HD23 -0.06 -0.00 0.08 -0.04 0.89 0.86 3i28A1 MET 67 H -0.82 0.57 -0.08 -0.55 8.47 7.59 3i28A1 MET 67 HA -0.43 0.07 0.44 -0.75 4.52 3.84 3i28A1 MET 67 HB2 -2.11 0.00 0.01 -0.04 2.15 0.01 3i28A1 MET 67 HB3 -1.12 0.10 0.12 -0.04 2.03 1.10 3i28A1 MET 67 HG2 -0.37 -0.05 -0.07 -0.04 2.63 2.09 3i28A1 MET 67 HG3 -0.18 -0.03 -0.29 -0.04 2.56 2.02 3i28A1 MET 67 HE3 -0.09 0.00 -0.08 -0.04 2.10 1.89 3i28A1 GLU 68 H -0.27 0.59 -0.02 -0.55 8.60 8.34 3i28A1 GLU 68 HA 0.03 -0.04 0.47 -0.75 4.29 3.99 3i28A1 GLU 68 HB2 -0.09 0.23 0.20 -0.04 2.09 2.39 3i28A1 GLU 68 HB3 -0.01 0.01 0.00 -0.04 1.99 1.95 3i28A1 GLU 68 HG2 -0.13 0.03 0.09 -0.04 2.34 2.28 3i28A1 GLU 68 HG3 -0.08 -0.00 0.01 -0.04 2.34 2.22 3i28A1 GLU 69 H -0.11 0.50 -0.21 -0.55 8.60 8.23 3i28A1 GLU 69 HA -0.04 0.01 0.41 -0.75 4.29 3.91 3i28A1 GLU 69 HB2 -0.08 0.16 0.17 -0.04 2.09 2.30 3i28A1 GLU 69 HB3 -0.05 -0.05 0.07 -0.04 1.99 1.92 3i28A1 GLU 69 HG2 -0.05 -0.05 0.06 -0.04 2.34 2.26 3i28A1 GLU 69 HG3 -0.08 0.25 0.18 -0.04 2.34 2.65 3i28A1 ASN 70 H -0.10 0.45 -0.15 -0.55 8.53 8.18 3i28A1 ASN 70 HA -0.03 0.01 0.48 -0.75 4.76 4.47 3i28A1 ASN 70 HB2 -0.06 0.10 0.19 -0.04 2.88 3.07 3i28A1 ASN 70 HB3 -0.00 -0.06 0.15 -0.04 2.79 2.83 3i28A1 ASN 70 HD21 -0.05 -0.15 0.03 -0.04 7.03 6.81 3i28A1 ASN 70 HD22 -0.07 0.12 0.06 -0.04 7.74 7.81 3i28A1 CYS 71 H -0.01 0.55 -0.17 -0.55 8.50 8.32 3i28A1 CYS 71 HA 0.00 -0.02 0.48 -0.75 4.58 4.29 3i28A1 CYS 71 HB2 0.11 0.16 0.19 -0.04 2.97 3.39 3i28A1 CYS 71 HB3 -0.04 -0.05 -0.01 -0.04 2.97 2.83 3i28A1 ARG 72 H -0.02 0.53 -0.10 -0.55 8.46 8.32 3i28A1 ARG 72 HA -0.07 0.01 0.44 -0.75 4.34 3.97 3i28A1 ARG 72 HB2 -0.03 0.11 0.20 -0.04 1.90 2.14 3i28A1 ARG 72 HB3 -0.03 -0.02 0.02 -0.04 1.80 1.73 3i28A1 ARG 72 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.62 3i28A1 ARG 72 HG3 -0.03 -0.02 0.05 -0.04 1.67 1.62 3i28A1 ARG 72 HD2 0.00 -0.11 -0.02 -0.04 3.22 3.06 3i28A1 ARG 72 HD3 0.00 0.53 0.10 -0.04 3.22 3.82 3i28A1 LYS 73 H -0.03 0.50 -0.10 -0.55 8.42 8.24 3i28A1 LYS 73 HA -0.02 0.03 0.43 -0.75 4.32 4.00 3i28A1 LYS 73 HB2 -0.02 0.07 0.19 -0.04 1.87 2.08 3i28A1 LYS 73 HB3 -0.01 -0.04 0.05 -0.04 1.79 1.74 3i28A1 LYS 73 HG2 -0.02 0.18 0.12 -0.04 1.46 1.70 3i28A1 LYS 73 HG3 -0.02 -0.04 0.02 -0.04 1.46 1.37 3i28A1 LYS 73 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 3i28A1 LYS 73 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.64 3i28A1 LYS 73 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.93 3i28A1 LYS 73 HE3 -0.02 -0.04 -0.13 -0.04 2.99 2.76 3i28A1 CYS 74 H -0.02 0.60 -0.09 -0.55 8.50 8.44 3i28A1 CYS 74 HA -0.01 0.01 0.44 -0.75 4.58 4.26 3i28A1 CYS 74 HB2 -0.01 0.09 0.17 -0.04 2.97 3.17 3i28A1 CYS 74 HB3 -0.01 -0.06 0.01 -0.04 2.97 2.87 3i28A1 SER 75 H -0.06 0.59 -0.13 -0.55 8.46 8.31 3i28A1 SER 75 HA -0.06 -0.03 0.41 -0.75 4.49 4.06 3i28A1 SER 75 HB2 -0.10 -0.01 -0.14 -0.04 3.95 3.66 3i28A1 SER 75 HB3 -0.13 0.01 0.06 -0.04 3.93 3.82 3i28A1 GLU 76 H -0.04 0.55 -0.14 -0.55 8.60 8.42 3i28A1 GLU 76 HA -0.03 0.03 0.46 -0.75 4.29 4.00 3i28A1 GLU 76 HB2 -0.03 0.02 0.15 -0.04 2.09 2.19 3i28A1 GLU 76 HB3 -0.02 0.17 0.24 -0.04 1.99 2.34 3i28A1 GLU 76 HG2 -0.02 0.00 -0.22 -0.04 2.34 2.07 3i28A1 GLU 76 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.28 3i28A1 THR 77 H -0.02 0.49 -0.12 -0.55 8.28 8.08 3i28A1 THR 77 HA -0.01 0.02 0.43 -0.75 4.39 4.07 3i28A1 THR 77 HB -0.01 0.07 0.15 -0.04 4.32 4.49 3i28A1 THR 77 HG23 -0.00 -0.03 -0.03 -0.04 1.22 1.12 3i28A1 ALA 78 H -0.02 0.51 -0.12 -0.55 8.40 8.22 3i28A1 ALA 78 HA -0.01 0.03 0.51 -0.75 4.34 4.12 3i28A1 ALA 78 HB3 -0.02 -0.03 0.11 -0.04 1.41 1.43 3i28A1 LYS 79 H -0.02 0.33 -0.72 -0.55 8.42 7.46 3i28A1 LYS 79 HA -0.02 0.05 0.32 -0.75 4.32 3.91 3i28A1 LYS 79 HB2 -0.01 0.06 -0.47 -0.04 1.87 1.40 3i28A1 LYS 79 HB3 -0.01 -0.08 0.26 -0.04 1.79 1.91 3i28A1 LYS 79 HG2 -0.01 -0.09 0.03 -0.04 1.46 1.34 3i28A1 LYS 79 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 3i28A1 LYS 79 HD2 -0.01 0.19 0.04 -0.04 1.69 1.87 3i28A1 LYS 79 HD3 -0.01 0.03 -0.08 -0.04 1.68 1.59 3i28A1 LYS 79 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.93 3i28A1 LYS 79 HE3 -0.01 -0.02 0.04 -0.04 2.99 2.96 3i28A1 VAL 80 H -0.03 0.52 -0.11 -0.55 8.24 8.06 3i28A1 VAL 80 HA -0.03 0.17 0.91 -0.75 4.13 4.42 3i28A1 VAL 80 HB -0.05 -0.10 -0.05 -0.04 2.12 1.88 3i28A1 VAL 80 HG13 -0.05 0.04 0.08 -0.04 0.97 1.00 3i28A1 VAL 80 HG23 -0.03 0.05 -0.16 -0.04 0.95 0.76 3i28A1 CYS 81 H -0.04 0.19 0.14 -0.55 8.50 8.24 3i28A1 CYS 81 HA -0.06 0.14 0.87 -0.75 4.58 4.77 3i28A1 CYS 81 HB2 -0.04 -0.02 0.05 -0.04 2.97 2.92 3i28A1 CYS 81 HB3 -0.04 0.08 -0.02 -0.04 2.97 2.95 3i28A1 LEU 82 H -0.12 0.00 0.10 -0.55 8.37 7.81 3i28A1 LEU 82 HA -0.20 0.19 0.81 -0.75 4.35 4.40 3i28A1 LEU 82 HB2 -0.58 0.00 0.02 -0.04 1.64 1.04 3i28A1 LEU 82 HB3 -0.54 -0.03 0.02 -0.04 1.64 1.06 3i28A1 LEU 82 HG -0.16 0.05 0.01 -0.04 1.64 1.49 3i28A1 LEU 82 HD13 -0.39 -0.01 -0.13 -0.04 0.93 0.36 3i28A1 LEU 82 HD23 -0.12 0.02 0.08 -0.04 0.89 0.82 3i28A1 PRO 83 HA 0.00 0.10 0.28 -0.51 4.44 4.31 3i28A1 PRO 83 HB2 0.13 -0.12 -0.11 -0.04 2.28 2.14 3i28A1 PRO 83 HB3 0.05 0.04 0.08 -0.04 2.02 2.15 3i28A1 PRO 83 HG2 0.12 -0.01 0.05 -0.04 2.03 2.15 3i28A1 PRO 83 HG3 0.02 0.21 0.10 -0.04 2.03 2.32 3i28A1 PRO 83 HD2 -0.17 -0.00 0.14 -0.04 3.68 3.61 3i28A1 PRO 83 HD3 -0.12 0.26 0.24 -0.04 3.65 3.99 3i28A1 LYS 84 H 0.03 0.13 0.13 -0.55 8.42 8.15 3i28A1 LYS 84 HA 0.02 0.15 0.38 -0.75 4.32 4.13 3i28A1 LYS 84 HB2 0.01 0.04 0.07 -0.04 1.87 1.95 3i28A1 LYS 84 HB3 0.01 0.02 0.14 -0.04 1.79 1.93 3i28A1 LYS 84 HG2 0.02 -0.03 0.08 -0.04 1.46 1.49 3i28A1 LYS 84 HG3 0.02 0.04 -0.08 -0.04 1.46 1.40 3i28A1 LYS 84 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 3i28A1 LYS 84 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 3i28A1 LYS 84 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 3i28A1 LYS 84 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 3i28A1 ASN 85 H 0.05 0.06 -0.14 -0.55 8.53 7.95 3i28A1 ASN 85 HA 0.04 0.29 0.87 -0.75 4.76 5.21 3i28A1 ASN 85 HB2 0.02 -0.02 0.00 -0.04 2.88 2.84 3i28A1 ASN 85 HB3 0.01 -0.02 0.10 -0.04 2.79 2.84 3i28A1 ASN 85 HD21 0.00 -0.00 -0.01 -0.04 7.03 6.98 3i28A1 ASN 85 HD22 0.00 -0.00 -0.01 -0.04 7.74 7.69 3i28A1 PHE 86 H 0.19 0.41 -0.63 -0.55 8.34 7.76 3i28A1 PHE 86 HA -0.01 -0.03 0.39 -0.75 4.62 4.22 3i28A1 PHE 86 HB2 -0.01 0.06 -0.04 -0.04 3.15 3.12 3i28A1 PHE 86 HB3 -0.01 0.09 -0.01 -0.04 3.06 3.09 3i28A1 PHE 86 HD2 -0.02 0.04 -0.09 -0.04 7.28 7.17 3i28A1 PHE 86 HE2 -0.02 -0.00 -0.08 -0.04 7.38 7.23 3i28A1 PHE 86 HZ 0.00 -0.03 -0.09 -0.04 7.32 7.16 3i28A1 SER 87 H -0.48 0.16 0.11 -0.55 8.46 7.70 3i28A1 SER 87 HA -0.24 0.16 0.85 -0.75 4.49 4.50 3i28A1 SER 87 HB2 -0.08 0.21 -0.13 -0.04 3.95 3.91 3i28A1 SER 87 HB3 -0.12 0.08 0.11 -0.04 3.93 3.95 3i28A1 ILE 88 H -0.27 0.27 0.08 -0.55 8.25 7.78 3i28A1 ILE 88 HA -0.13 0.09 0.45 -0.75 4.18 3.83 3i28A1 ILE 88 HB -0.12 0.04 0.10 -0.04 1.89 1.87 3i28A1 ILE 88 HG12 0.12 0.01 -0.04 -0.04 1.49 1.53 3i28A1 ILE 88 HG13 -0.28 -0.02 -0.07 -0.04 1.21 0.79 3i28A1 ILE 88 HG23 0.06 0.01 -0.14 -0.04 0.93 0.82 3i28A1 ILE 88 HD13 0.02 0.01 -0.20 -0.04 0.88 0.67 3i28A1 LYS 89 H -0.06 0.13 -0.11 -0.55 8.42 7.83 3i28A1 LYS 89 HA 0.06 0.05 0.40 -0.75 4.32 4.08 3i28A1 LYS 89 HB2 -0.01 0.04 0.09 -0.04 1.87 1.95 3i28A1 LYS 89 HB3 -0.02 -0.00 0.07 -0.04 1.79 1.79 3i28A1 LYS 89 HG2 0.00 0.06 -0.02 -0.04 1.46 1.47 3i28A1 LYS 89 HG3 0.01 0.05 -0.27 -0.04 1.46 1.21 3i28A1 LYS 89 HD2 0.05 -0.05 0.08 -0.04 1.69 1.73 3i28A1 LYS 89 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 3i28A1 LYS 89 HE2 0.03 0.03 -0.05 -0.04 2.99 2.97 3i28A1 LYS 89 HE3 0.04 -0.09 0.01 -0.04 2.99 2.90 3i28A1 GLU 90 H -0.05 0.11 -0.25 -0.55 8.60 7.87 3i28A1 GLU 90 HA -0.00 0.05 0.34 -0.75 4.29 3.92 3i28A1 GLU 90 HB2 -0.04 0.01 0.08 -0.04 2.09 2.10 3i28A1 GLU 90 HB3 -0.08 0.10 0.12 -0.04 1.99 2.09 3i28A1 GLU 90 HG2 -0.04 -0.01 -0.32 -0.04 2.34 1.93 3i28A1 GLU 90 HG3 -0.02 0.01 -0.00 -0.04 2.34 2.28 3i28A1 ILE 91 H -0.08 0.42 -0.15 -0.55 8.25 7.88 3i28A1 ILE 91 HA -0.11 0.07 0.39 -0.75 4.18 3.77 3i28A1 ILE 91 HB -0.13 0.04 0.16 -0.04 1.89 1.92 3i28A1 ILE 91 HG12 -0.13 0.01 0.01 -0.04 1.49 1.34 3i28A1 ILE 91 HG13 -0.16 0.02 0.04 -0.04 1.21 1.07 3i28A1 ILE 91 HG23 -0.42 -0.01 -0.19 -0.04 0.93 0.26 3i28A1 ILE 91 HD13 -0.26 -0.02 -0.12 -0.04 0.88 0.43 3i28A1 PHE 92 H 0.20 0.55 -0.11 -0.55 8.34 8.43 3i28A1 PHE 92 HA -0.01 0.02 0.52 -0.75 4.62 4.39 3i28A1 PHE 92 HB2 0.02 0.12 0.12 -0.04 3.15 3.37 3i28A1 PHE 92 HB3 -0.05 -0.04 -0.00 -0.04 3.06 2.92 3i28A1 PHE 92 HD2 -0.03 0.11 0.02 -0.04 7.28 7.33 3i28A1 PHE 92 HE2 0.02 -0.02 -0.07 -0.04 7.38 7.27 3i28A1 PHE 92 HZ 0.14 0.01 -0.07 -0.04 7.32 7.36 3i28A1 ASP 93 H 0.10 0.57 -0.06 -0.55 8.40 8.46 3i28A1 ASP 93 HA 0.09 -0.04 0.43 -0.75 4.63 4.35 3i28A1 ASP 93 HB2 0.03 0.15 0.18 -0.04 2.71 3.03 3i28A1 ASP 93 HB3 0.03 0.03 -0.05 -0.04 2.70 2.67 3i28A1 LYS 94 H -0.00 0.46 -0.25 -0.55 8.42 8.07 3i28A1 LYS 94 HA 0.01 0.07 0.40 -0.75 4.32 4.04 3i28A1 LYS 94 HB2 -0.02 0.01 0.09 -0.04 1.87 1.91 3i28A1 LYS 94 HB3 -0.05 0.11 0.15 -0.04 1.79 1.96 3i28A1 LYS 94 HG2 -0.03 -0.01 -0.31 -0.04 1.46 1.07 3i28A1 LYS 94 HG3 -0.01 0.01 -0.01 -0.04 1.46 1.41 3i28A1 LYS 94 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 3i28A1 LYS 94 HD3 -0.03 -0.01 -0.05 -0.04 1.68 1.54 3i28A1 LYS 94 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3i28A1 LYS 94 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 3i28A1 ALA 95 H -0.06 0.46 -0.02 -0.55 8.40 8.23 3i28A1 ALA 95 HA -0.03 0.04 0.43 -0.75 4.34 4.03 3i28A1 ALA 95 HB3 -0.11 -0.02 0.14 -0.04 1.41 1.37 3i28A1 ILE 96 H 0.09 0.66 -0.13 -0.55 8.25 8.32 3i28A1 ILE 96 HA 0.16 -0.05 0.37 -0.75 4.18 3.90 3i28A1 ILE 96 HB 0.14 0.14 0.13 -0.04 1.89 2.26 3i28A1 ILE 96 HG12 0.47 -0.08 0.02 -0.04 1.49 1.86 3i28A1 ILE 96 HG13 0.26 -0.02 0.07 -0.04 1.21 1.48 3i28A1 ILE 96 HG23 0.18 -0.02 -0.12 -0.04 0.93 0.93 3i28A1 ILE 96 HD13 0.19 -0.03 -0.12 -0.04 0.88 0.87 3i28A1 SER 97 H 0.06 0.41 -0.19 -0.55 8.46 8.18 3i28A1 SER 97 HA 0.04 0.03 0.39 -0.75 4.49 4.20 3i28A1 SER 97 HB2 0.04 0.02 0.14 -0.04 3.95 4.11 3i28A1 SER 97 HB3 0.02 0.03 0.08 -0.04 3.93 4.03 3i28A1 ALA 98 H 0.02 0.41 -0.24 -0.55 8.40 8.05 3i28A1 ALA 98 HA 0.01 0.01 0.38 -0.75 4.34 3.99 3i28A1 ALA 98 HB3 0.01 -0.02 0.09 -0.04 1.41 1.44 3i28A1 ARG 99 H 0.04 0.22 -0.45 -0.55 8.46 7.72 3i28A1 ARG 99 HA 0.03 0.04 0.09 -0.75 4.34 3.75 3i28A1 ARG 99 HB2 0.06 -0.01 0.04 -0.04 1.90 1.96 3i28A1 ARG 99 HB3 0.05 0.09 0.07 -0.04 1.80 1.97 3i28A1 ARG 99 HG2 0.03 0.01 -0.35 -0.04 1.67 1.32 3i28A1 ARG 99 HG3 0.04 -0.04 -0.44 -0.04 1.67 1.19 3i28A1 ARG 99 HD2 0.04 -0.13 -0.17 -0.04 3.22 2.91 3i28A1 ARG 99 HD3 0.08 -0.13 -0.02 -0.04 3.22 3.10 3i28A1 LYS 100 H 0.02 0.70 0.38 -0.55 8.42 8.96 3i28A1 LYS 100 HA 0.01 0.18 0.91 -0.75 4.32 4.67 3i28A1 LYS 100 HB2 0.01 0.12 0.10 -0.04 1.87 2.06 3i28A1 LYS 100 HB3 0.01 -0.02 0.02 -0.04 1.79 1.77 3i28A1 LYS 100 HG2 0.01 0.08 0.04 -0.04 1.46 1.55 3i28A1 LYS 100 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 3i28A1 LYS 100 HD2 0.01 -0.10 0.23 -0.04 1.69 1.80 3i28A1 LYS 100 HD3 0.01 0.06 0.19 -0.04 1.68 1.90 3i28A1 LYS 100 HE2 0.01 -0.02 0.06 -0.04 2.99 3.00 3i28A1 LYS 100 HE3 0.01 -0.00 0.06 -0.04 2.99 3.03 3i28A1 ILE 101 H 0.01 0.16 0.17 -0.55 8.25 8.05 3i28A1 ILE 101 HA 0.01 0.16 0.64 -0.75 4.18 4.23 3i28A1 ILE 101 HB 0.01 -0.01 0.13 -0.04 1.89 1.98 3i28A1 ILE 101 HG12 0.02 0.02 0.04 -0.04 1.49 1.52 3i28A1 ILE 101 HG13 0.02 -0.03 0.07 -0.04 1.21 1.23 3i28A1 ILE 101 HG23 0.01 -0.01 -0.24 -0.04 0.93 0.64 3i28A1 ILE 101 HD13 0.05 0.02 -0.02 -0.04 0.88 0.88 3i28A1 ASN 102 H 0.00 0.72 0.17 -0.55 8.53 8.87 3i28A1 ASN 102 HA 0.01 0.08 0.67 -0.75 4.76 4.75 3i28A1 ASN 102 HB2 0.01 -0.04 -0.19 -0.04 2.88 2.62 3i28A1 ASN 102 HB3 0.01 0.05 0.14 -0.04 2.79 2.95 3i28A1 ASN 102 HD21 0.03 -0.14 -0.00 -0.04 7.03 6.87 3i28A1 ASN 102 HD22 0.03 0.34 -0.02 -0.04 7.74 8.05 3i28A1 ARG 103 H -0.00 0.25 0.13 -0.55 8.46 8.28 3i28A1 ARG 103 HA -0.03 0.07 0.14 -0.75 4.34 3.77 3i28A1 ARG 103 HB2 -0.01 -0.01 0.11 -0.04 1.90 1.95 3i28A1 ARG 103 HB3 -0.02 0.03 -0.01 -0.04 1.80 1.76 3i28A1 ARG 103 HG2 -0.00 0.12 0.06 -0.04 1.67 1.80 3i28A1 ARG 103 HG3 -0.00 0.02 0.03 -0.04 1.67 1.68 3i28A1 ARG 103 HD2 -0.02 0.03 -0.01 -0.04 3.22 3.18 3i28A1 ARG 103 HD3 -0.02 -0.06 -0.06 -0.04 3.22 3.04 3i28A1 PRO 104 HA -0.02 0.15 0.51 -0.51 4.44 4.57 3i28A1 PRO 104 HB2 0.00 -0.03 -0.05 -0.04 2.28 2.17 3i28A1 PRO 104 HB3 -0.00 0.05 0.05 -0.04 2.02 2.08 3i28A1 PRO 104 HG2 0.00 0.00 0.03 -0.04 2.03 2.02 3i28A1 PRO 104 HG3 -0.01 0.10 0.03 -0.04 2.03 2.12 3i28A1 PRO 104 HD2 -0.00 0.02 -0.06 -0.04 3.68 3.59 3i28A1 PRO 104 HD3 -0.01 0.11 0.13 -0.04 3.65 3.85 3i28A1 MET 105 H -0.00 0.17 -0.27 -0.55 8.47 7.82 3i28A1 MET 105 HA 0.02 0.04 0.46 -0.75 4.52 4.29 3i28A1 MET 105 HB2 0.04 -0.07 0.08 -0.04 2.15 2.15 3i28A1 MET 105 HB3 0.00 0.12 0.17 -0.04 2.03 2.28 3i28A1 MET 105 HG2 0.11 0.07 -0.27 -0.04 2.63 2.50 3i28A1 MET 105 HG3 -0.00 0.01 -0.21 -0.04 2.56 2.31 3i28A1 MET 105 HE3 0.08 0.00 -0.05 -0.04 2.10 2.09 3i28A1 LEU 106 H -0.05 0.52 0.01 -0.55 8.37 8.31 3i28A1 LEU 106 HA -0.13 0.02 0.43 -0.75 4.35 3.93 3i28A1 LEU 106 HB2 -0.05 0.04 0.08 -0.04 1.64 1.67 3i28A1 LEU 106 HB3 -0.12 0.08 -0.00 -0.04 1.64 1.56 3i28A1 LEU 106 HG 0.02 -0.04 0.02 -0.04 1.64 1.60 3i28A1 LEU 106 HD13 -0.13 0.01 -0.06 -0.04 0.93 0.71 3i28A1 LEU 106 HD23 -0.14 0.01 0.02 -0.04 0.89 0.74 3i28A1 GLN 107 H -0.08 0.52 -0.23 -0.55 8.47 8.13 3i28A1 GLN 107 HA -0.13 0.03 0.34 -0.75 4.36 3.85 3i28A1 GLN 107 HB2 -0.06 0.02 0.10 -0.04 2.15 2.17 3i28A1 GLN 107 HB3 -0.05 0.07 0.14 -0.04 2.02 2.14 3i28A1 GLN 107 HG2 -0.05 0.02 -0.19 -0.04 2.40 2.14 3i28A1 GLN 107 HG3 -0.07 -0.01 0.04 -0.04 2.39 2.31 3i28A1 GLN 107 HE21 -0.03 -0.04 -0.04 -0.04 6.97 6.82 3i28A1 GLN 107 HE22 -0.04 -0.00 -0.04 -0.04 7.69 7.57 3i28A1 ALA 108 H -0.06 0.43 -0.17 -0.55 8.40 8.05 3i28A1 ALA 108 HA -0.05 0.05 0.53 -0.75 4.34 4.11 3i28A1 ALA 108 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 3i28A1 ALA 109 H -0.20 0.55 -0.11 -0.55 8.40 8.09 3i28A1 ALA 109 HA -0.11 -0.03 0.34 -0.75 4.34 3.78 3i28A1 ALA 109 HB3 -0.69 0.02 0.07 -0.04 1.41 0.77 3i28A1 LEU 110 H -0.22 0.51 -0.21 -0.55 8.37 7.89 3i28A1 LEU 110 HA -0.20 0.08 0.44 -0.75 4.35 3.92 3i28A1 LEU 110 HB2 -0.17 0.10 0.17 -0.04 1.64 1.69 3i28A1 LEU 110 HB3 -0.12 -0.04 -0.04 -0.04 1.64 1.40 3i28A1 LEU 110 HG -0.23 -0.05 -0.01 -0.04 1.64 1.30 3i28A1 LEU 110 HD13 -0.09 0.01 0.04 -0.04 0.93 0.84 3i28A1 LEU 110 HD23 -0.49 -0.01 -0.06 -0.04 0.89 0.29 3i28A1 MET 111 H -0.10 0.51 -0.11 -0.55 8.47 8.22 3i28A1 MET 111 HA -0.05 -0.00 0.47 -0.75 4.52 4.19 3i28A1 MET 111 HB2 -0.06 0.04 0.16 -0.04 2.15 2.26 3i28A1 MET 111 HB3 -0.07 0.09 0.15 -0.04 2.03 2.15 3i28A1 MET 111 HG2 -0.04 0.15 -0.00 -0.04 2.63 2.70 3i28A1 MET 111 HG3 -0.04 -0.04 -0.19 -0.04 2.56 2.24 3i28A1 MET 111 HE3 -0.01 -0.02 0.03 -0.04 2.10 2.06 3i28A1 LEU 112 H -0.10 0.55 -0.14 -0.55 8.37 8.13 3i28A1 LEU 112 HA -0.20 0.03 0.33 -0.75 4.35 3.76 3i28A1 LEU 112 HB2 -0.08 0.10 0.08 -0.04 1.64 1.69 3i28A1 LEU 112 HB3 -0.39 -0.01 -0.11 -0.04 1.64 1.08 3i28A1 LEU 112 HG -0.15 0.10 -0.06 -0.04 1.64 1.49 3i28A1 LEU 112 HD13 -0.16 -0.02 -0.12 -0.04 0.93 0.58 3i28A1 LEU 112 HD23 -0.67 -0.00 -0.10 -0.04 0.89 0.07 3i28A1 ARG 113 H -0.05 0.50 -0.15 -0.55 8.46 8.22 3i28A1 ARG 113 HA 0.11 0.30 0.48 -0.75 4.34 4.48 3i28A1 ARG 113 HB2 -0.08 0.07 0.17 -0.04 1.90 2.02 3i28A1 ARG 113 HB3 -0.05 0.02 0.11 -0.04 1.80 1.83 3i28A1 ARG 113 HG2 0.01 -0.03 0.02 -0.04 1.67 1.63 3i28A1 ARG 113 HG3 0.03 0.01 0.12 -0.04 1.67 1.78 3i28A1 ARG 113 HD2 -0.13 0.16 0.04 -0.04 3.22 3.25 3i28A1 ARG 113 HD3 -0.05 -0.04 -0.04 -0.04 3.22 3.05 3i28A1 LYS 114 H -0.02 0.56 -0.16 -0.55 8.42 8.25 3i28A1 LYS 114 HA 0.01 -0.04 0.42 -0.75 4.32 3.96 3i28A1 LYS 114 HB2 -0.02 0.07 0.17 -0.04 1.87 2.05 3i28A1 LYS 114 HB3 -0.01 0.15 0.19 -0.04 1.79 2.08 3i28A1 LYS 114 HG2 0.01 -0.01 -0.08 -0.04 1.46 1.34 3i28A1 LYS 114 HG3 0.01 -0.08 0.07 -0.04 1.46 1.42 3i28A1 LYS 114 HD2 -0.01 0.00 -0.00 -0.04 1.69 1.64 3i28A1 LYS 114 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 3i28A1 LYS 114 HE2 0.01 -0.04 0.00 -0.04 2.99 2.93 3i28A1 LYS 114 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.91 3i28A1 LYS 115 H 0.05 0.46 -0.32 -0.55 8.42 8.06 3i28A1 LYS 115 HA 0.06 0.02 0.60 -0.75 4.32 4.25 3i28A1 LYS 115 HB2 0.10 0.08 0.10 -0.04 1.87 2.10 3i28A1 LYS 115 HB3 0.13 -0.05 0.16 -0.04 1.79 1.98 3i28A1 LYS 115 HG2 0.02 0.02 -0.01 -0.04 1.46 1.45 3i28A1 LYS 115 HG3 0.02 -0.07 -0.03 -0.04 1.46 1.34 3i28A1 LYS 115 HD2 0.05 -0.02 0.03 -0.04 1.69 1.71 3i28A1 LYS 115 HD3 0.04 0.03 0.03 -0.04 1.68 1.74 3i28A1 LYS 115 HE2 0.02 -0.06 0.01 -0.04 2.99 2.92 3i28A1 LYS 115 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 3i28A1 GLY 116 H 0.11 0.50 -0.54 -0.55 8.43 7.96 3i28A1 GLY 116 HA2 0.07 -0.03 0.26 -0.51 4.01 3.79 3i28A1 GLY 116 HA3 0.07 0.05 0.60 -0.51 4.01 4.22 3i28A1 PHE 117 H 0.40 0.50 0.04 -0.55 8.34 8.73 3i28A1 PHE 117 HA 0.05 0.31 0.63 -0.75 4.62 4.85 3i28A1 PHE 117 HB2 0.05 -0.03 -0.44 -0.04 3.15 2.69 3i28A1 PHE 117 HB3 0.08 -0.05 -0.29 -0.04 3.06 2.76 3i28A1 PHE 117 HD2 0.05 -0.01 -0.35 -0.04 7.28 6.93 3i28A1 PHE 117 HE2 0.03 0.01 -0.11 -0.04 7.38 7.27 3i28A1 PHE 117 HZ 0.03 0.00 -0.02 -0.04 7.32 7.29 3i28A1 THR 118 H 0.08 0.58 0.38 -0.55 8.28 8.77 3i28A1 THR 118 HA 0.14 0.07 0.87 -0.75 4.39 4.72 3i28A1 THR 118 HB 0.14 0.01 0.18 -0.04 4.32 4.60 3i28A1 THR 118 HG23 0.31 -0.01 -0.04 -0.04 1.22 1.44 3i28A1 THR 119 H 0.19 0.13 0.25 -0.55 8.28 8.29 3i28A1 THR 119 HA 0.33 0.36 1.17 -0.75 4.39 5.50 3i28A1 THR 119 HB 0.40 -0.03 0.09 -0.04 4.32 4.74 3i28A1 THR 119 HG23 0.17 0.06 -0.24 -0.04 1.22 1.17 3i28A1 ALA 120 H 0.46 0.50 0.44 -0.55 8.40 9.25 3i28A1 ALA 120 HA 0.32 0.24 0.87 -0.75 4.34 5.01 3i28A1 ALA 120 HB3 0.24 0.01 -0.15 -0.04 1.41 1.46 3i28A1 ILE 121 H -0.01 0.58 0.36 -0.55 8.25 8.63 3i28A1 ILE 121 HA -0.10 0.35 1.00 -0.75 4.18 4.68 3i28A1 ILE 121 HB -0.22 -0.04 0.20 -0.04 1.89 1.79 3i28A1 ILE 121 HG12 -0.72 0.01 -0.06 -0.04 1.49 0.67 3i28A1 ILE 121 HG13 -1.28 -0.00 -0.22 -0.04 1.21 -0.33 3i28A1 ILE 121 HG23 -0.17 -0.02 -0.24 -0.04 0.93 0.45 3i28A1 ILE 121 HD13 -0.67 0.01 -0.13 -0.04 0.88 0.04 3i28A1 LEU 122 H -0.08 0.57 0.14 -0.55 8.37 8.45 3i28A1 LEU 122 HA -0.02 0.25 0.92 -0.75 4.35 4.75 3i28A1 LEU 122 HB2 0.01 0.04 -0.12 -0.04 1.64 1.53 3i28A1 LEU 122 HB3 -0.05 -0.06 0.02 -0.04 1.64 1.50 3i28A1 LEU 122 HG 0.04 0.06 -0.07 -0.04 1.64 1.63 3i28A1 LEU 122 HD13 0.08 -0.01 -0.17 -0.04 0.93 0.79 3i28A1 LEU 122 HD23 -0.05 -0.00 -0.17 -0.04 0.89 0.63 3i28A1 THR 123 H -0.06 0.69 0.29 -0.55 8.28 8.65 3i28A1 THR 123 HA -0.05 0.09 1.12 -0.75 4.39 4.79 3i28A1 THR 123 HB -0.10 -0.06 -0.12 -0.04 4.32 4.00 3i28A1 THR 123 HG23 -0.12 0.02 -0.06 -0.04 1.22 1.02 3i28A1 ASN 124 H -0.02 0.13 0.22 -0.55 8.53 8.32 3i28A1 ASN 124 HA -0.03 0.12 0.96 -0.75 4.76 5.06 3i28A1 ASN 124 HB2 0.04 -0.07 0.27 -0.04 2.88 3.08 3i28A1 ASN 124 HB3 0.06 0.07 0.09 -0.04 2.79 2.97 3i28A1 ASN 124 HD21 0.04 0.39 0.13 -0.04 7.03 7.54 3i28A1 ASN 124 HD22 0.05 -0.05 0.05 -0.04 7.74 7.75 3i28A1 THR 125 H -0.07 0.23 0.28 -0.55 8.28 8.18 3i28A1 THR 125 HA -0.20 0.13 0.68 -0.75 4.39 4.25 3i28A1 THR 125 HB -0.35 0.01 -0.18 -0.04 4.32 3.76 3i28A1 THR 125 HG23 -0.22 0.02 -0.10 -0.04 1.22 0.89 3i28A1 TRP 126 H -0.97 0.18 0.16 -0.55 7.97 6.78 3i28A1 TRP 126 HA -0.10 0.37 0.87 -0.75 4.62 4.99 3i28A1 TRP 126 HB2 -0.17 0.01 -0.03 -0.04 3.23 3.01 3i28A1 TRP 126 HB3 -0.23 0.04 -0.22 -0.04 3.23 2.77 3i28A1 TRP 126 HD1 -0.07 -0.03 -0.65 -0.04 7.22 6.42 3i28A1 TRP 126 HE1 -0.04 -0.02 -0.06 -0.04 10.20 10.05 3i28A1 TRP 126 HE3 -0.15 0.03 -0.15 -0.04 7.59 7.29 3i28A1 TRP 126 HZ2 0.01 0.04 -0.01 -0.04 7.44 7.44 3i28A1 TRP 126 HZ3 0.01 0.01 -0.00 -0.04 7.13 7.11 3i28A1 TRP 126 HH2 0.04 -0.02 0.00 -0.04 7.19 7.18 3i28A1 LEU 127 H 0.14 0.30 0.19 -0.55 8.37 8.45 3i28A1 LEU 127 HA 0.03 0.17 0.75 -0.75 4.35 4.54 3i28A1 LEU 127 HB2 0.07 -0.11 0.19 -0.04 1.64 1.76 3i28A1 LEU 127 HB3 0.05 0.05 0.01 -0.04 1.64 1.70 3i28A1 LEU 127 HG 0.02 -0.02 0.04 -0.04 1.64 1.65 3i28A1 LEU 127 HD13 0.02 0.05 -0.05 -0.04 0.93 0.91 3i28A1 LEU 127 HD23 -0.01 0.03 -0.08 -0.04 0.89 0.80 3i28A1 ASP 128 H 0.08 0.32 0.13 -0.55 8.40 8.38 3i28A1 ASP 128 HA 0.30 -0.05 0.72 -0.75 4.63 4.83 3i28A1 ASP 128 HB2 0.29 0.08 0.03 -0.04 2.71 3.06 3i28A1 ASP 128 HB3 0.12 0.10 0.21 -0.04 2.70 3.09 3i28A1 ASP 129 H 0.10 0.00 0.21 -0.55 8.40 8.16 3i28A1 ASP 129 HA 0.05 0.33 0.86 -0.75 4.63 5.12 3i28A1 ASP 129 HB2 0.04 0.09 0.17 -0.04 2.71 2.97 3i28A1 ASP 129 HB3 0.04 0.09 -0.02 -0.04 2.70 2.78 3i28A1 ARG 130 H 0.08 -0.02 -0.10 -0.55 8.46 7.88 3i28A1 ARG 130 HA 0.04 0.10 0.52 -0.75 4.34 4.25 3i28A1 ARG 130 HB2 0.08 0.01 -0.05 -0.04 1.90 1.90 3i28A1 ARG 130 HB3 0.05 -0.06 0.02 -0.04 1.80 1.77 3i28A1 ARG 130 HG2 0.04 0.05 0.01 -0.04 1.67 1.73 3i28A1 ARG 130 HG3 0.06 -0.13 0.02 -0.04 1.67 1.58 3i28A1 ARG 130 HD2 0.07 0.05 -0.05 -0.04 3.22 3.25 3i28A1 ARG 130 HD3 0.03 0.02 -0.06 -0.04 3.22 3.17 3i28A1 ALA 131 H 0.03 0.14 0.16 -0.55 8.40 8.19 3i28A1 ALA 131 HA 0.02 0.17 0.47 -0.75 4.34 4.25 3i28A1 ALA 131 HB3 0.02 0.03 0.11 -0.04 1.41 1.53 3i28A1 GLU 132 H 0.04 -0.01 -0.31 -0.55 8.60 7.77 3i28A1 GLU 132 HA 0.02 0.28 0.76 -0.75 4.29 4.60 3i28A1 GLU 132 HB2 0.04 0.03 0.17 -0.04 2.09 2.28 3i28A1 GLU 132 HB3 0.03 0.10 0.03 -0.04 1.99 2.10 3i28A1 GLU 132 HG2 0.06 -0.06 -0.07 -0.04 2.34 2.22 3i28A1 GLU 132 HG3 0.04 0.07 0.00 -0.04 2.34 2.42 3i28A1 ARG 133 H 0.04 0.54 -0.54 -0.55 8.46 7.95 3i28A1 ARG 133 HA 0.08 -0.04 0.25 -0.75 4.34 3.88 3i28A1 ARG 133 HB2 0.06 0.02 0.05 -0.04 1.90 1.99 3i28A1 ARG 133 HB3 0.07 -0.13 -0.08 -0.04 1.80 1.62 3i28A1 ARG 133 HG2 0.03 -0.01 -0.04 -0.04 1.67 1.62 3i28A1 ARG 133 HG3 0.03 -0.02 -0.16 -0.04 1.67 1.48 3i28A1 ARG 133 HD2 0.04 0.18 0.12 -0.04 3.22 3.51 3i28A1 ARG 133 HD3 0.04 0.02 -0.15 -0.04 3.22 3.08 3i28A1 ASP 134 H 0.02 0.18 -0.41 -0.55 8.40 7.64 3i28A1 ASP 134 HA 0.01 0.04 0.31 -0.75 4.63 4.23 3i28A1 ASP 134 HB2 0.00 0.03 0.06 -0.04 2.71 2.76 3i28A1 ASP 134 HB3 0.01 0.04 -0.00 -0.04 2.70 2.70 3i28A1 GLY 135 H 0.02 0.32 -0.23 -0.55 8.43 8.01 3i28A1 GLY 135 HA2 0.01 0.11 0.44 -0.51 4.01 4.06 3i28A1 GLY 135 HA3 0.03 0.09 0.30 -0.51 4.01 3.91 3i28A1 LEU 136 H 0.04 0.18 -0.14 -0.55 8.37 7.90 3i28A1 LEU 136 HA 0.01 0.10 0.49 -0.75 4.35 4.20 3i28A1 LEU 136 HB2 0.08 -0.03 0.09 -0.04 1.64 1.74 3i28A1 LEU 136 HB3 0.03 0.12 0.14 -0.04 1.64 1.90 3i28A1 LEU 136 HG -0.07 -0.00 0.04 -0.04 1.64 1.57 3i28A1 LEU 136 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.82 3i28A1 LEU 136 HD23 -0.14 -0.00 -0.20 -0.04 0.89 0.51 3i28A1 ALA 137 H 0.00 0.43 -0.09 -0.55 8.40 8.20 3i28A1 ALA 137 HA -0.03 -0.03 0.38 -0.75 4.34 3.90 3i28A1 ALA 137 HB3 -0.01 0.03 0.08 -0.04 1.41 1.48 3i28A1 GLN 138 H -0.01 0.64 -0.19 -0.55 8.47 8.37 3i28A1 GLN 138 HA -0.01 0.01 0.43 -0.75 4.36 4.04 3i28A1 GLN 138 HB2 -0.00 0.13 0.15 -0.04 2.15 2.39 3i28A1 GLN 138 HB3 -0.01 0.00 0.05 -0.04 2.02 2.03 3i28A1 GLN 138 HG2 -0.02 -0.04 0.02 -0.04 2.40 2.32 3i28A1 GLN 138 HG3 -0.01 0.20 0.09 -0.04 2.39 2.62 3i28A1 GLN 138 HE21 -0.02 0.01 -0.05 -0.04 6.97 6.87 3i28A1 GLN 138 HE22 -0.01 -0.08 -0.09 -0.04 7.69 7.46 3i28A1 LEU 139 H -0.01 0.40 -0.12 -0.55 8.37 8.10 3i28A1 LEU 139 HA 0.00 0.04 0.48 -0.75 4.35 4.12 3i28A1 LEU 139 HB2 0.00 0.11 0.14 -0.04 1.64 1.85 3i28A1 LEU 139 HB3 -0.02 0.02 0.19 -0.04 1.64 1.79 3i28A1 LEU 139 HG -0.02 -0.06 -0.35 -0.04 1.64 1.17 3i28A1 LEU 139 HD13 0.01 0.02 0.00 -0.04 0.93 0.92 3i28A1 LEU 139 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.69 3i28A1 MET 140 H -0.04 0.62 -0.02 -0.55 8.47 8.48 3i28A1 MET 140 HA -0.06 -0.05 0.36 -0.75 4.52 4.02 3i28A1 MET 140 HB2 -0.06 0.14 0.12 -0.04 2.15 2.30 3i28A1 MET 140 HB3 -0.07 -0.03 -0.02 -0.04 2.03 1.87 3i28A1 MET 140 HG2 -0.11 0.11 0.02 -0.04 2.63 2.61 3i28A1 MET 140 HG3 -0.14 -0.06 -0.02 -0.04 2.56 2.31 3i28A1 MET 140 HE3 -0.11 -0.00 -0.02 -0.04 2.10 1.92 3i28A1 CYS 141 H -0.03 0.51 -0.21 -0.55 8.50 8.23 3i28A1 CYS 141 HA -0.03 -0.01 0.40 -0.75 4.58 4.19 3i28A1 CYS 141 HB2 -0.02 0.12 0.18 -0.04 2.97 3.21 3i28A1 CYS 141 HB3 -0.02 -0.01 -0.04 -0.04 2.97 2.86 3i28A1 GLU 142 H -0.00 0.52 -0.09 -0.55 8.60 8.47 3i28A1 GLU 142 HA -0.01 0.04 0.42 -0.75 4.29 3.99 3i28A1 GLU 142 HB2 0.02 0.04 0.14 -0.04 2.09 2.26 3i28A1 GLU 142 HB3 0.03 0.06 0.17 -0.04 1.99 2.21 3i28A1 GLU 142 HG2 0.12 -0.03 -0.23 -0.04 2.34 2.16 3i28A1 GLU 142 HG3 0.09 -0.01 0.04 -0.04 2.34 2.42 3i28A1 LEU 143 H 0.03 0.47 -0.15 -0.55 8.37 8.17 3i28A1 LEU 143 HA 0.26 0.03 0.45 -0.75 4.35 4.34 3i28A1 LEU 143 HB2 -0.00 0.09 0.15 -0.04 1.64 1.84 3i28A1 LEU 143 HB3 -0.01 -0.06 -0.09 -0.04 1.64 1.44 3i28A1 LEU 143 HG 0.04 0.04 0.01 -0.04 1.64 1.68 3i28A1 LEU 143 HD13 -0.05 -0.02 -0.11 -0.04 0.93 0.70 3i28A1 LEU 143 HD23 0.10 0.00 0.01 -0.04 0.89 0.96 3i28A1 LYS 144 H 0.01 0.74 -0.01 -0.55 8.42 8.60 3i28A1 LYS 144 HA 0.08 -0.05 0.15 -0.75 4.32 3.74 3i28A1 LYS 144 HB2 -0.02 -0.14 0.04 -0.04 1.87 1.70 3i28A1 LYS 144 HB3 -0.02 0.40 0.16 -0.04 1.79 2.29 3i28A1 LYS 144 HG2 -0.02 0.09 -0.20 -0.04 1.46 1.29 3i28A1 LYS 144 HG3 -0.00 -0.01 -0.17 -0.04 1.46 1.24 3i28A1 LYS 144 HD2 -0.03 -0.10 -0.08 -0.04 1.69 1.44 3i28A1 LYS 144 HD3 -0.03 -0.00 -0.10 -0.04 1.68 1.51 3i28A1 LYS 144 HE2 -0.02 0.05 -0.06 -0.04 2.99 2.92 3i28A1 LYS 144 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 3i28A1 MET 145 H -0.07 0.35 -0.37 -0.55 8.47 7.84 3i28A1 MET 145 HA -0.06 0.05 0.40 -0.75 4.52 4.16 3i28A1 MET 145 HB2 -0.15 -0.06 0.10 -0.04 2.15 2.00 3i28A1 MET 145 HB3 -0.15 0.11 0.10 -0.04 2.03 2.05 3i28A1 MET 145 HG2 -0.86 0.17 -0.10 -0.04 2.63 1.81 3i28A1 MET 145 HG3 -0.63 -0.04 -0.49 -0.04 2.56 1.36 3i28A1 MET 145 HE3 -0.09 0.03 0.06 -0.04 2.10 2.07 3i28A1 HIS 146 H 0.06 0.49 -0.34 -0.55 8.41 8.08 3i28A1 HIS 146 HA -0.09 0.11 0.66 -0.75 4.63 4.56 3i28A1 HIS 146 HB2 -0.11 0.08 0.04 -0.04 3.26 3.23 3i28A1 HIS 146 HB3 -0.31 -0.08 0.11 -0.04 3.20 2.88 3i28A1 HIS 146 HD2 0.05 0.01 0.14 -0.04 6.97 7.13 3i28A1 HIS 146 HE1 -0.01 -0.08 -0.03 -0.04 7.75 7.59 3i28A1 PHE 147 H 0.20 0.46 -0.35 -0.55 8.34 8.10 3i28A1 PHE 147 HA 0.02 0.15 0.88 -0.75 4.62 4.92 3i28A1 PHE 147 HB2 0.01 0.05 -0.08 -0.04 3.15 3.09 3i28A1 PHE 147 HB3 0.06 -0.04 -0.11 -0.04 3.06 2.93 3i28A1 PHE 147 HD2 0.06 0.05 -0.25 -0.04 7.28 7.10 3i28A1 PHE 147 HE2 -0.22 -0.02 -0.09 -0.04 7.38 7.01 3i28A1 PHE 147 HZ -0.40 -0.08 -0.08 -0.04 7.32 6.71 3i28A1 ASP 148 H 0.14 0.21 0.21 -0.55 8.40 8.41 3i28A1 ASP 148 HA -0.20 0.10 0.58 -0.75 4.63 4.35 3i28A1 ASP 148 HB2 0.05 0.17 0.27 -0.04 2.71 3.16 3i28A1 ASP 148 HB3 -0.58 -0.01 0.10 -0.04 2.70 2.17 3i28A1 PHE 149 H 0.22 0.28 0.17 -0.55 8.34 8.46 3i28A1 PHE 149 HA 0.06 0.18 0.79 -0.75 4.62 4.89 3i28A1 PHE 149 HB2 0.07 -0.07 -0.05 -0.04 3.15 3.06 3i28A1 PHE 149 HB3 0.05 -0.04 -0.07 -0.04 3.06 2.96 3i28A1 PHE 149 HD2 0.05 -0.03 -0.09 -0.04 7.28 7.18 3i28A1 PHE 149 HE2 0.02 -0.02 -0.04 -0.04 7.38 7.30 3i28A1 PHE 149 HZ 0.01 0.00 -0.02 -0.04 7.32 7.28 3i28A1 LEU 150 H 0.16 0.29 0.13 -0.55 8.37 8.40 3i28A1 LEU 150 HA 0.02 0.13 0.87 -0.75 4.35 4.62 3i28A1 LEU 150 HB2 -0.02 0.06 0.01 -0.04 1.64 1.66 3i28A1 LEU 150 HB3 0.02 0.03 0.11 -0.04 1.64 1.76 3i28A1 LEU 150 HG -0.03 -0.07 -0.37 -0.04 1.64 1.14 3i28A1 LEU 150 HD13 -0.10 0.00 -0.10 -0.04 0.93 0.69 3i28A1 LEU 150 HD23 -0.05 -0.00 -0.06 -0.04 0.89 0.74 3i28A1 ILE 151 H 0.03 0.85 0.30 -0.55 8.25 8.88 3i28A1 ILE 151 HA 0.07 0.18 0.95 -0.75 4.18 4.63 3i28A1 ILE 151 HB 0.05 -0.05 0.19 -0.04 1.89 2.04 3i28A1 ILE 151 HG12 0.21 0.08 -0.13 -0.04 1.49 1.60 3i28A1 ILE 151 HG13 0.12 -0.03 -0.30 -0.04 1.21 0.96 3i28A1 ILE 151 HG23 0.08 -0.01 -0.17 -0.04 0.93 0.79 3i28A1 ILE 151 HD13 0.12 0.01 -0.12 -0.04 0.88 0.84 3i28A1 GLU 152 H -0.03 0.26 0.12 -0.55 8.60 8.41 3i28A1 GLU 152 HA -0.08 0.24 1.07 -0.75 4.29 4.76 3i28A1 GLU 152 HB2 -0.07 0.03 0.09 -0.04 2.09 2.10 3i28A1 GLU 152 HB3 -0.11 -0.10 -0.03 -0.04 1.99 1.71 3i28A1 GLU 152 HG2 -0.12 -0.02 -0.11 -0.04 2.34 2.05 3i28A1 GLU 152 HG3 -0.07 0.04 -0.29 -0.04 2.34 1.98 3i28A1 SER 153 H -0.08 0.55 0.44 -0.55 8.46 8.83 3i28A1 SER 153 HA -0.10 0.07 0.47 -0.75 4.49 4.18 3i28A1 SER 153 HB2 -0.05 0.20 0.24 -0.04 3.95 4.30 3i28A1 SER 153 HB3 -0.05 -0.17 0.39 -0.04 3.93 4.06 3i28A1 CYS 154 H -0.07 -0.06 -0.19 -0.55 8.50 7.63 3i28A1 CYS 154 HA -0.04 0.10 -0.19 -0.75 4.58 3.70 3i28A1 CYS 154 HB2 -0.01 -0.04 -0.00 -0.04 2.97 2.88 3i28A1 CYS 154 HB3 -0.01 0.19 0.10 -0.04 2.97 3.21 3i28A1 GLN 155 H -0.07 0.19 -0.34 -0.55 8.47 7.70 3i28A1 GLN 155 HA -0.04 0.18 0.82 -0.75 4.36 4.57 3i28A1 GLN 155 HB2 -0.05 -0.01 0.14 -0.04 2.15 2.19 3i28A1 GLN 155 HB3 -0.03 0.04 0.04 -0.04 2.02 2.02 3i28A1 GLN 155 HG2 -0.05 -0.12 -0.09 -0.04 2.40 2.09 3i28A1 GLN 155 HG3 -0.03 0.02 -0.00 -0.04 2.39 2.34 3i28A1 GLN 155 HE21 -0.02 0.01 -0.05 -0.04 6.97 6.88 3i28A1 GLN 155 HE22 -0.03 -0.09 -0.11 -0.04 7.69 7.43 3i28A1 VAL 156 H -0.12 0.32 0.04 -0.55 8.24 7.93 3i28A1 VAL 156 HA -0.18 0.19 0.74 -0.75 4.13 4.14 3i28A1 VAL 156 HB -0.63 -0.01 0.08 -0.04 2.12 1.52 3i28A1 VAL 156 HG13 -0.32 -0.00 -0.04 -0.04 0.97 0.57 3i28A1 VAL 156 HG23 -0.26 -0.02 -0.10 -0.04 0.95 0.53 3i28A1 GLY 157 H -0.09 0.34 -0.14 -0.55 8.43 7.99 3i28A1 GLY 157 HA2 -0.06 0.33 0.39 -0.51 4.01 4.16 3i28A1 GLY 157 HA3 -0.07 0.01 0.38 -0.51 4.01 3.82 3i28A1 MET 158 H -0.12 0.27 -0.04 -0.55 8.47 8.04 3i28A1 MET 158 HA -0.06 0.16 0.81 -0.75 4.52 4.68 3i28A1 MET 158 HB2 -0.17 -0.04 -0.16 -0.04 2.15 1.74 3i28A1 MET 158 HB3 -0.09 -0.15 -0.09 -0.04 2.03 1.67 3i28A1 MET 158 HG2 -0.07 0.02 -0.12 -0.04 2.63 2.42 3i28A1 MET 158 HG3 -0.15 0.27 -0.45 -0.04 2.56 2.20 3i28A1 MET 158 HE3 -0.51 0.04 -0.09 -0.04 2.10 1.49 3i28A1 VAL 159 H -0.03 0.19 0.13 -0.55 8.24 7.98 3i28A1 VAL 159 HA -0.05 0.15 1.00 -0.75 4.13 4.48 3i28A1 VAL 159 HB -0.02 0.08 -0.31 -0.04 2.12 1.83 3i28A1 VAL 159 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.77 3i28A1 VAL 159 HG23 0.01 0.09 0.02 -0.04 0.95 1.03 3i28A1 LYS 160 H -0.03 0.10 0.10 -0.55 8.42 8.04 3i28A1 LYS 160 HA 0.05 0.10 0.66 -0.75 4.32 4.38 3i28A1 LYS 160 HB2 0.05 -0.07 0.10 -0.04 1.87 1.90 3i28A1 LYS 160 HB3 0.15 0.05 0.02 -0.04 1.79 1.96 3i28A1 LYS 160 HG2 -0.08 0.13 -0.03 -0.04 1.46 1.44 3i28A1 LYS 160 HG3 -0.17 -0.03 -0.06 -0.04 1.46 1.16 3i28A1 LYS 160 HD2 0.03 0.09 -0.17 -0.04 1.69 1.59 3i28A1 LYS 160 HD3 0.00 -0.14 -0.08 -0.04 1.68 1.43 3i28A1 LYS 160 HE2 0.11 -0.07 0.00 -0.04 2.99 3.00 3i28A1 LYS 160 HE3 0.29 0.12 -0.04 -0.04 2.99 3.32 3i28A1 PRO 161 HA 0.35 0.05 0.31 -0.51 4.44 4.63 3i28A1 PRO 161 HB2 0.06 0.07 0.16 -0.04 2.28 2.54 3i28A1 PRO 161 HB3 0.11 -0.02 -0.06 -0.04 2.02 2.00 3i28A1 PRO 161 HG2 0.05 0.04 -0.09 -0.04 2.03 2.00 3i28A1 PRO 161 HG3 0.05 -0.01 -0.03 -0.04 2.03 2.00 3i28A1 PRO 161 HD2 0.06 0.10 0.05 -0.04 3.68 3.84 3i28A1 PRO 161 HD3 0.06 0.07 0.23 -0.04 3.65 3.97 3i28A1 GLU 162 H 0.09 0.66 0.27 -0.55 8.60 9.08 3i28A1 GLU 162 HA 0.08 0.13 0.56 -0.75 4.29 4.30 3i28A1 GLU 162 HB2 0.03 -0.03 0.20 -0.04 2.09 2.25 3i28A1 GLU 162 HB3 0.04 -0.06 0.09 -0.04 1.99 2.02 3i28A1 GLU 162 HG2 0.03 0.02 0.06 -0.04 2.34 2.40 3i28A1 GLU 162 HG3 0.04 0.03 0.03 -0.04 2.34 2.39 3i28A1 PRO 163 HA 0.18 0.09 0.29 -0.51 4.44 4.49 3i28A1 PRO 163 HB2 0.04 0.02 0.04 -0.04 2.28 2.34 3i28A1 PRO 163 HB3 0.01 0.08 0.09 -0.04 2.02 2.16 3i28A1 PRO 163 HG2 0.01 0.05 0.10 -0.04 2.03 2.15 3i28A1 PRO 163 HG3 -0.01 0.09 0.12 -0.04 2.03 2.19 3i28A1 PRO 163 HD2 0.04 0.07 0.24 -0.04 3.68 3.99 3i28A1 PRO 163 HD3 0.05 0.23 0.32 -0.04 3.65 4.21 3i28A1 GLN 164 H 0.07 0.12 -0.30 -0.55 8.47 7.82 3i28A1 GLN 164 HA 0.07 0.09 0.30 -0.75 4.36 4.07 3i28A1 GLN 164 HB2 0.03 0.07 -0.01 -0.04 2.15 2.21 3i28A1 GLN 164 HB3 0.03 0.03 0.05 -0.04 2.02 2.09 3i28A1 GLN 164 HG2 0.02 -0.12 -0.05 -0.04 2.40 2.21 3i28A1 GLN 164 HG3 -0.01 0.03 -0.20 -0.04 2.39 2.17 3i28A1 GLN 164 HE21 -0.01 0.10 0.04 -0.04 6.97 7.06 3i28A1 GLN 164 HE22 -0.01 -0.11 0.05 -0.04 7.69 7.57 3i28A1 ILE 165 H 0.03 0.34 -0.32 -0.55 8.25 7.75 3i28A1 ILE 165 HA -0.02 0.12 0.34 -0.75 4.18 3.86 3i28A1 ILE 165 HB -0.11 -0.05 -0.20 -0.04 1.89 1.49 3i28A1 ILE 165 HG12 -0.12 -0.00 -0.18 -0.04 1.49 1.15 3i28A1 ILE 165 HG13 -0.15 0.05 -0.10 -0.04 1.21 0.97 3i28A1 ILE 165 HG23 -0.43 0.07 -0.29 -0.04 0.93 0.24 3i28A1 ILE 165 HD13 -0.13 -0.00 -0.30 -0.04 0.88 0.41 3i28A1 TYR 166 H 0.16 0.28 -0.33 -0.55 8.29 7.85 3i28A1 TYR 166 HA 0.04 0.05 0.39 -0.75 4.56 4.28 3i28A1 TYR 166 HB2 -0.04 0.16 0.01 -0.04 3.06 3.15 3i28A1 TYR 166 HB3 -0.08 0.04 -0.08 -0.04 2.98 2.82 3i28A1 TYR 166 HD2 -0.18 0.06 -0.11 -0.04 7.15 6.88 3i28A1 TYR 166 HE2 -0.25 -0.01 -0.26 -0.04 6.85 6.30 3i28A1 LYS 167 H 0.14 0.35 -0.15 -0.55 8.42 8.21 3i28A1 LYS 167 HA 0.05 0.09 0.50 -0.75 4.32 4.20 3i28A1 LYS 167 HB2 0.08 0.08 0.10 -0.04 1.87 2.09 3i28A1 LYS 167 HB3 0.05 0.00 -0.03 -0.04 1.79 1.77 3i28A1 LYS 167 HG2 0.06 0.05 0.00 -0.04 1.46 1.54 3i28A1 LYS 167 HG3 0.04 -0.04 -0.03 -0.04 1.46 1.39 3i28A1 LYS 167 HD2 0.02 0.00 0.00 -0.04 1.69 1.67 3i28A1 LYS 167 HD3 0.03 0.02 0.01 -0.04 1.68 1.69 3i28A1 LYS 167 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 3i28A1 LYS 167 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.90 3i28A1 PHE 168 H 0.19 0.43 -0.28 -0.55 8.34 8.13 3i28A1 PHE 168 HA -0.03 0.04 0.41 -0.75 4.62 4.29 3i28A1 PHE 168 HB2 -0.02 0.04 0.07 -0.04 3.15 3.19 3i28A1 PHE 168 HB3 -0.05 0.09 0.11 -0.04 3.06 3.17 3i28A1 PHE 168 HD2 -0.04 0.00 -0.15 -0.04 7.28 7.05 3i28A1 PHE 168 HE2 -0.03 -0.00 -0.05 -0.04 7.38 7.26 3i28A1 PHE 168 HZ -0.02 0.02 -0.03 -0.04 7.32 7.25 3i28A1 LEU 169 H 0.13 0.48 -0.25 -0.55 8.37 8.18 3i28A1 LEU 169 HA -0.01 0.00 0.35 -0.75 4.35 3.94 3i28A1 LEU 169 HB2 0.08 -0.05 0.02 -0.04 1.64 1.65 3i28A1 LEU 169 HB3 0.08 0.17 0.12 -0.04 1.64 1.97 3i28A1 LEU 169 HG 0.07 0.06 -0.42 -0.04 1.64 1.31 3i28A1 LEU 169 HD13 0.06 -0.02 -0.14 -0.04 0.93 0.79 3i28A1 LEU 169 HD23 0.27 -0.01 -0.14 -0.04 0.89 0.96 3i28A1 LEU 170 H 0.01 0.48 -0.20 -0.55 8.37 8.12 3i28A1 LEU 170 HA -0.03 0.03 0.27 -0.75 4.35 3.87 3i28A1 LEU 170 HB2 0.00 0.04 0.15 -0.04 1.64 1.80 3i28A1 LEU 170 HB3 -0.02 0.05 -0.04 -0.04 1.64 1.59 3i28A1 LEU 170 HG 0.01 0.06 -0.13 -0.04 1.64 1.54 3i28A1 LEU 170 HD13 0.06 0.07 -0.08 -0.04 0.93 0.94 3i28A1 LEU 170 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 3i28A1 ASP 171 H -0.11 0.45 -0.29 -0.55 8.40 7.89 3i28A1 ASP 171 HA -0.11 0.02 0.48 -0.75 4.63 4.27 3i28A1 ASP 171 HB2 -0.13 0.12 0.13 -0.04 2.71 2.80 3i28A1 ASP 171 HB3 -0.33 0.06 0.05 -0.04 2.70 2.44 3i28A1 THR 172 H -0.40 0.51 -0.13 -0.55 8.28 7.72 3i28A1 THR 172 HA -0.35 0.09 0.59 -0.75 4.39 3.97 3i28A1 THR 172 HB -0.45 -0.05 0.06 -0.04 4.32 3.84 3i28A1 THR 172 HG23 -0.65 -0.02 0.06 -0.04 1.22 0.57 3i28A1 LEU 173 H -0.25 0.61 -0.15 -0.55 8.37 8.04 3i28A1 LEU 173 HA -0.20 0.04 0.44 -0.75 4.35 3.88 3i28A1 LEU 173 HB2 -0.07 0.08 0.00 -0.04 1.64 1.61 3i28A1 LEU 173 HB3 -0.02 -0.02 -0.20 -0.04 1.64 1.35 3i28A1 LEU 173 HG 0.06 0.02 -0.14 -0.04 1.64 1.54 3i28A1 LEU 173 HD13 0.00 -0.01 -0.21 -0.04 0.93 0.67 3i28A1 LEU 173 HD23 0.06 -0.03 -0.27 -0.04 0.89 0.61 3i28A1 LYS 174 H -0.14 0.22 -0.68 -0.55 8.42 7.28 3i28A1 LYS 174 HA -0.06 -0.03 0.29 -0.75 4.32 3.77 3i28A1 LYS 174 HB2 -0.01 0.17 0.07 -0.04 1.87 2.06 3i28A1 LYS 174 HB3 -0.02 -0.13 0.18 -0.04 1.79 1.78 3i28A1 LYS 174 HG2 -0.05 -0.07 0.03 -0.04 1.46 1.33 3i28A1 LYS 174 HG3 -0.08 0.17 -0.21 -0.04 1.46 1.30 3i28A1 LYS 174 HD2 0.03 0.05 -0.06 -0.04 1.69 1.67 3i28A1 LYS 174 HD3 0.01 -0.08 0.01 -0.04 1.68 1.57 3i28A1 LYS 174 HE2 -0.00 0.06 0.00 -0.04 2.99 3.00 3i28A1 LYS 174 HE3 0.03 -0.05 -0.00 -0.04 2.99 2.93 3i28A1 ALA 175 H -0.04 0.42 -0.07 -0.55 8.40 8.16 3i28A1 ALA 175 HA -0.02 0.11 0.69 -0.75 4.34 4.36 3i28A1 ALA 175 HB3 -0.01 0.03 -0.22 -0.04 1.41 1.18 3i28A1 SER 176 H -0.01 0.14 0.09 -0.55 8.46 8.14 3i28A1 SER 176 HA -0.01 0.19 0.69 -0.75 4.49 4.60 3i28A1 SER 176 HB2 -0.01 0.00 0.09 -0.04 3.95 3.99 3i28A1 SER 176 HB3 -0.01 0.03 0.04 -0.04 3.93 3.95 3i28A1 PRO 177 HA 0.01 0.04 0.24 -0.51 4.44 4.22 3i28A1 PRO 177 HB2 -0.01 0.08 -0.06 -0.04 2.28 2.25 3i28A1 PRO 177 HB3 -0.02 -0.04 -0.23 -0.04 2.02 1.69 3i28A1 PRO 177 HG2 -0.01 0.13 0.13 -0.04 2.03 2.23 3i28A1 PRO 177 HG3 -0.01 -0.02 0.07 -0.04 2.03 2.03 3i28A1 PRO 177 HD2 -0.01 0.06 0.19 -0.04 3.68 3.88 3i28A1 PRO 177 HD3 -0.01 0.16 0.23 -0.04 3.65 3.99 3i28A1 SER 178 H -0.00 0.06 -0.23 -0.55 8.46 7.74 3i28A1 SER 178 HA 0.01 0.26 0.38 -0.75 4.49 4.38 3i28A1 SER 178 HB2 0.00 0.01 0.12 -0.04 3.95 4.04 3i28A1 SER 178 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.98 3i28A1 GLU 179 H 0.00 0.41 -0.55 -0.55 8.60 7.91 3i28A1 GLU 179 HA -0.00 0.14 0.70 -0.75 4.29 4.37 3i28A1 GLU 179 HB2 -0.01 0.15 0.08 -0.04 2.09 2.27 3i28A1 GLU 179 HB3 -0.03 0.03 0.15 -0.04 1.99 2.10 3i28A1 GLU 179 HG2 -0.03 0.05 0.02 -0.04 2.34 2.34 3i28A1 GLU 179 HG3 -0.01 -0.13 -0.05 -0.04 2.34 2.10 3i28A1 VAL 180 H 0.03 0.50 -0.16 -0.55 8.24 8.07 3i28A1 VAL 180 HA 0.09 0.25 1.14 -0.75 4.13 4.85 3i28A1 VAL 180 HB 0.06 0.04 0.01 -0.04 2.12 2.20 3i28A1 VAL 180 HG13 0.14 -0.04 -0.44 -0.04 0.97 0.59 3i28A1 VAL 180 HG23 0.06 -0.01 -0.30 -0.04 0.95 0.66 3i28A1 VAL 181 H 0.13 0.72 0.33 -0.55 8.24 8.87 3i28A1 VAL 181 HA 0.08 0.27 0.99 -0.75 4.13 4.72 3i28A1 VAL 181 HB -0.01 -0.10 0.07 -0.04 2.12 2.04 3i28A1 VAL 181 HG13 0.00 -0.04 -0.18 -0.04 0.97 0.71 3i28A1 VAL 181 HG23 0.13 0.07 -0.03 -0.04 0.95 1.08 3i28A1 PHE 182 H 0.14 0.58 0.23 -0.55 8.34 8.74 3i28A1 PHE 182 HA -0.08 0.17 0.89 -0.75 4.62 4.84 3i28A1 PHE 182 HB2 0.02 0.05 -0.24 -0.04 3.15 2.94 3i28A1 PHE 182 HB3 0.01 0.00 0.07 -0.04 3.06 3.10 3i28A1 PHE 182 HD2 0.04 -0.02 -0.23 -0.04 7.28 7.03 3i28A1 PHE 182 HE2 0.07 -0.07 -0.21 -0.04 7.38 7.13 3i28A1 PHE 182 HZ 0.11 -0.08 -0.12 -0.04 7.32 7.19 3i28A1 LEU 183 H -0.47 0.79 0.38 -0.55 8.37 8.52 3i28A1 LEU 183 HA -0.05 0.21 1.07 -0.75 4.35 4.82 3i28A1 LEU 183 HB2 -0.27 -0.06 0.18 -0.04 1.64 1.45 3i28A1 LEU 183 HB3 -0.08 -0.04 0.03 -0.04 1.64 1.51 3i28A1 LEU 183 HG -0.63 0.09 -0.08 -0.04 1.64 0.97 3i28A1 LEU 183 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 3i28A1 LEU 183 HD23 -0.11 -0.06 -0.45 -0.04 0.89 0.23 3i28A1 ASP 184 H 0.01 0.68 0.38 -0.55 8.40 8.93 3i28A1 ASP 184 HA -0.05 0.04 0.66 -0.75 4.63 4.53 3i28A1 ASP 184 HB2 0.08 0.15 -0.39 -0.04 2.71 2.51 3i28A1 ASP 184 HB3 0.17 0.02 -0.14 -0.04 2.70 2.70 3i28A1 ASP 185 H 0.01 0.16 0.14 -0.55 8.40 8.16 3i28A1 ASP 185 HA 0.02 0.23 0.99 -0.75 4.63 5.11 3i28A1 ASP 185 HB2 0.02 0.06 0.28 -0.04 2.71 3.02 3i28A1 ASP 185 HB3 0.02 0.20 0.13 -0.04 2.70 3.00 3i28A1 ILE 186 H 0.03 0.08 -0.15 -0.55 8.25 7.66 3i28A1 ILE 186 HA -0.02 0.22 0.92 -0.75 4.18 4.55 3i28A1 ILE 186 HB 0.01 -0.00 0.14 -0.04 1.89 2.00 3i28A1 ILE 186 HG12 -0.13 0.11 -0.14 -0.04 1.49 1.29 3i28A1 ILE 186 HG13 -0.05 -0.03 -0.07 -0.04 1.21 1.01 3i28A1 ILE 186 HG23 -0.03 -0.04 -0.08 -0.04 0.93 0.74 3i28A1 ILE 186 HD13 -0.19 0.01 -0.01 -0.04 0.88 0.64 3i28A1 GLY 187 H 0.01 0.27 0.09 -0.55 8.43 8.26 3i28A1 GLY 187 HA2 0.03 0.10 0.22 -0.51 4.01 3.86 3i28A1 GLY 187 HA3 0.02 0.12 0.29 -0.51 4.01 3.93 3i28A1 ALA 188 H 0.01 0.09 -0.18 -0.55 8.40 7.78 3i28A1 ALA 188 HA 0.01 0.11 0.42 -0.75 4.34 4.12 3i28A1 ALA 188 HB3 0.02 0.02 0.04 -0.04 1.41 1.44 3i28A1 ASN 189 H 0.06 0.28 -0.37 -0.55 8.53 7.95 3i28A1 ASN 189 HA 0.13 0.10 0.46 -0.75 4.76 4.70 3i28A1 ASN 189 HB2 0.14 0.07 0.06 -0.04 2.88 3.10 3i28A1 ASN 189 HB3 0.24 -0.00 0.04 -0.04 2.79 3.03 3i28A1 ASN 189 HD21 0.04 0.04 -0.06 -0.04 7.03 7.01 3i28A1 ASN 189 HD22 0.06 -0.04 0.01 -0.04 7.74 7.73 3i28A1 LEU 190 H 0.06 0.28 -0.33 -0.55 8.37 7.84 3i28A1 LEU 190 HA 0.04 0.11 0.56 -0.75 4.35 4.30 3i28A1 LEU 190 HB2 0.03 0.14 0.06 -0.04 1.64 1.84 3i28A1 LEU 190 HB3 0.03 -0.00 -0.11 -0.04 1.64 1.51 3i28A1 LEU 190 HG 0.15 -0.06 -0.22 -0.04 1.64 1.47 3i28A1 LEU 190 HD13 0.06 0.01 -0.24 -0.04 0.93 0.72 3i28A1 LEU 190 HD23 0.32 0.00 -0.14 -0.04 0.89 1.04 3i28A1 LYS 191 H -0.05 0.30 -0.16 -0.55 8.42 7.95 3i28A1 LYS 191 HA -0.09 0.01 0.26 -0.75 4.32 3.75 3i28A1 LYS 191 HB2 -0.04 -0.02 0.10 -0.04 1.87 1.86 3i28A1 LYS 191 HB3 -0.07 0.16 0.15 -0.04 1.79 1.99 3i28A1 LYS 191 HG2 -0.09 0.03 -0.19 -0.04 1.46 1.16 3i28A1 LYS 191 HG3 -0.07 -0.04 -0.02 -0.04 1.46 1.28 3i28A1 LYS 191 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.59 3i28A1 LYS 191 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.60 3i28A1 LYS 191 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 3i28A1 LYS 191 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.88 3i28A1 PRO 192 HA -0.29 0.05 0.32 -0.51 4.44 4.02 3i28A1 PRO 192 HB2 -1.74 0.02 -0.15 -0.04 2.28 0.37 3i28A1 PRO 192 HB3 -0.45 0.01 0.02 -0.04 2.02 1.56 3i28A1 PRO 192 HG2 -0.28 -0.01 0.01 -0.04 2.03 1.70 3i28A1 PRO 192 HG3 -0.18 0.06 0.07 -0.04 2.03 1.94 3i28A1 PRO 192 HD2 -0.32 0.22 -0.54 -0.04 3.68 3.00 3i28A1 PRO 192 HD3 -0.14 0.25 0.03 -0.04 3.65 3.76 3i28A1 ALA 193 H -0.61 0.24 -0.43 -0.55 8.40 7.05 3i28A1 ALA 193 HA -0.38 0.03 0.44 -0.75 4.34 3.68 3i28A1 ALA 193 HB3 -0.65 0.05 0.01 -0.04 1.41 0.78 3i28A1 ARG 194 H -0.20 0.52 -0.04 -0.55 8.46 8.19 3i28A1 ARG 194 HA -0.08 0.25 0.43 -0.75 4.34 4.19 3i28A1 ARG 194 HB2 -0.07 -0.03 0.02 -0.04 1.90 1.78 3i28A1 ARG 194 HB3 -0.08 0.03 0.10 -0.04 1.80 1.80 3i28A1 ARG 194 HG2 -0.04 -0.02 -0.10 -0.04 1.67 1.47 3i28A1 ARG 194 HG3 -0.03 0.08 0.03 -0.04 1.67 1.71 3i28A1 ARG 194 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 3i28A1 ARG 194 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.13 3i28A1 ASP 195 H -0.15 0.81 -0.05 -0.55 8.40 8.46 3i28A1 ASP 195 HA -0.07 -0.01 0.34 -0.75 4.63 4.13 3i28A1 ASP 195 HB2 -0.10 -0.04 0.05 -0.04 2.71 2.58 3i28A1 ASP 195 HB3 -0.15 0.08 0.10 -0.04 2.70 2.69 3i28A1 LEU 196 H -0.15 0.38 -0.42 -0.55 8.37 7.63 3i28A1 LEU 196 HA -0.06 0.01 0.48 -0.75 4.35 4.02 3i28A1 LEU 196 HB2 -0.13 0.20 0.18 -0.04 1.64 1.85 3i28A1 LEU 196 HB3 -0.07 -0.02 -0.00 -0.04 1.64 1.51 3i28A1 LEU 196 HG -0.02 -0.02 0.06 -0.04 1.64 1.61 3i28A1 LEU 196 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.84 3i28A1 LEU 196 HD23 -0.00 -0.02 -0.10 -0.04 0.89 0.73 3i28A1 GLY 197 H -0.07 0.42 -0.48 -0.55 8.43 7.75 3i28A1 GLY 197 HA2 -0.03 0.03 0.25 -0.51 4.01 3.75 3i28A1 GLY 197 HA3 -0.03 0.03 0.64 -0.51 4.01 4.14 3i28A1 MET 198 H -0.06 0.33 -0.05 -0.55 8.47 8.15 3i28A1 MET 198 HA 0.01 0.29 0.77 -0.75 4.52 4.83 3i28A1 MET 198 HB2 0.05 0.30 0.11 -0.04 2.15 2.56 3i28A1 MET 198 HB3 0.01 -0.04 0.07 -0.04 2.03 2.04 3i28A1 MET 198 HG2 -0.10 0.12 -0.01 -0.04 2.63 2.60 3i28A1 MET 198 HG3 -0.06 -0.07 -0.27 -0.04 2.56 2.13 3i28A1 MET 198 HE3 -0.01 -0.03 -0.05 -0.04 2.10 1.96 3i28A1 VAL 199 H 0.04 0.52 0.28 -0.55 8.24 8.53 3i28A1 VAL 199 HA 0.02 0.02 0.59 -0.75 4.13 4.01 3i28A1 VAL 199 HB 0.05 0.04 0.14 -0.04 2.12 2.31 3i28A1 VAL 199 HG13 0.03 -0.04 -0.15 -0.04 0.97 0.77 3i28A1 VAL 199 HG23 0.03 0.03 0.03 -0.04 0.95 1.00 3i28A1 THR 200 H 0.03 0.20 0.20 -0.55 8.28 8.16 3i28A1 THR 200 HA 0.12 0.30 1.09 -0.75 4.39 5.15 3i28A1 THR 200 HB 0.09 -0.07 -0.04 -0.04 4.32 4.26 3i28A1 THR 200 HG23 -0.02 0.08 -0.32 -0.04 1.22 0.92 3i28A1 ILE 201 H 0.08 0.69 0.34 -0.55 8.25 8.81 3i28A1 ILE 201 HA 0.03 0.14 0.90 -0.75 4.18 4.49 3i28A1 ILE 201 HB -0.01 -0.02 0.03 -0.04 1.89 1.85 3i28A1 ILE 201 HG12 0.01 0.02 -0.12 -0.04 1.49 1.37 3i28A1 ILE 201 HG13 0.02 -0.02 -0.61 -0.04 1.21 0.56 3i28A1 ILE 201 HG23 0.01 -0.01 -0.21 -0.04 0.93 0.69 3i28A1 ILE 201 HD13 -0.01 0.04 -0.21 -0.04 0.88 0.66 3i28A1 LEU 202 H 0.03 0.20 0.07 -0.55 8.37 8.12 3i28A1 LEU 202 HA 0.04 0.22 0.69 -0.75 4.35 4.54 3i28A1 LEU 202 HB2 0.03 0.02 0.06 -0.04 1.64 1.70 3i28A1 LEU 202 HB3 0.02 -0.03 0.15 -0.04 1.64 1.74 3i28A1 LEU 202 HG 0.03 -0.06 -0.09 -0.04 1.64 1.48 3i28A1 LEU 202 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 3i28A1 LEU 202 HD23 0.02 0.01 -0.26 -0.04 0.89 0.62 3i28A1 VAL 203 H 0.02 0.69 0.24 -0.55 8.24 8.64 3i28A1 VAL 203 HA 0.02 0.02 0.43 -0.75 4.13 3.85 3i28A1 VAL 203 HB 0.02 -0.05 -0.08 -0.04 2.12 1.97 3i28A1 VAL 203 HG13 0.03 0.03 -0.22 -0.04 0.97 0.77 3i28A1 VAL 203 HG23 0.02 0.02 -0.14 -0.04 0.95 0.81 3i28A1 GLN 204 H 0.02 0.17 0.13 -0.55 8.47 8.25 3i28A1 GLN 204 HA 0.02 0.20 0.84 -0.75 4.36 4.67 3i28A1 GLN 204 HB2 0.02 -0.09 0.26 -0.04 2.15 2.30 3i28A1 GLN 204 HB3 0.02 -0.00 0.14 -0.04 2.02 2.14 3i28A1 GLN 204 HG2 0.02 0.03 0.05 -0.04 2.40 2.46 3i28A1 GLN 204 HG3 0.02 0.03 -0.15 -0.04 2.39 2.25 3i28A1 GLN 204 HE21 0.02 0.01 0.01 -0.04 6.97 6.96 3i28A1 GLN 204 HE22 0.02 0.01 -0.03 -0.04 7.69 7.64 3i28A1 ASP 205 H 0.02 0.11 0.18 -0.55 8.40 8.16 3i28A1 ASP 205 HA 0.02 0.18 0.70 -0.75 4.63 4.77 3i28A1 ASP 205 HB2 0.02 0.01 0.11 -0.04 2.71 2.81 3i28A1 ASP 205 HB3 0.02 0.09 0.13 -0.04 2.70 2.90 3i28A1 THR 206 H 0.02 0.21 0.17 -0.55 8.28 8.13 3i28A1 THR 206 HA 0.03 0.13 0.26 -0.75 4.39 4.05 3i28A1 THR 206 HB 0.02 -0.03 0.12 -0.04 4.32 4.39 3i28A1 THR 206 HG23 0.02 0.01 -0.16 -0.04 1.22 1.05 3i28A1 ASP 207 H 0.02 0.09 -0.13 -0.55 8.40 7.83 3i28A1 ASP 207 HA 0.01 0.11 0.30 -0.75 4.63 4.30 3i28A1 ASP 207 HB2 0.01 -0.02 0.10 -0.04 2.71 2.76 3i28A1 ASP 207 HB3 0.01 0.04 -0.04 -0.04 2.70 2.66 3i28A1 THR 208 H 0.02 0.10 -0.22 -0.55 8.28 7.63 3i28A1 THR 208 HA 0.01 0.11 0.51 -0.75 4.39 4.27 3i28A1 THR 208 HB 0.02 0.04 0.08 -0.04 4.32 4.42 3i28A1 THR 208 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 3i28A1 ALA 209 H 0.02 0.34 -0.21 -0.55 8.40 8.01 3i28A1 ALA 209 HA 0.02 0.05 0.36 -0.75 4.34 4.01 3i28A1 ALA 209 HB3 0.03 0.03 -0.01 -0.04 1.41 1.42 3i28A1 LEU 210 H 0.02 0.50 -0.15 -0.55 8.37 8.20 3i28A1 LEU 210 HA 0.03 0.08 0.46 -0.75 4.35 4.16 3i28A1 LEU 210 HB2 0.01 0.04 0.03 -0.04 1.64 1.68 3i28A1 LEU 210 HB3 0.01 -0.02 -0.06 -0.04 1.64 1.53 3i28A1 LEU 210 HG 0.03 0.15 -0.03 -0.04 1.64 1.76 3i28A1 LEU 210 HD13 0.01 -0.01 -0.20 -0.04 0.93 0.69 3i28A1 LEU 210 HD23 0.06 -0.00 -0.09 -0.04 0.89 0.82 3i28A1 LYS 211 H 0.01 0.41 -0.26 -0.55 8.42 8.02 3i28A1 LYS 211 HA 0.01 0.02 0.53 -0.75 4.32 4.12 3i28A1 LYS 211 HB2 0.01 0.11 0.23 -0.04 1.87 2.18 3i28A1 LYS 211 HB3 0.01 0.08 0.15 -0.04 1.79 1.99 3i28A1 LYS 211 HG2 0.01 0.01 -0.03 -0.04 1.46 1.41 3i28A1 LYS 211 HG3 0.01 -0.02 0.06 -0.04 1.46 1.47 3i28A1 LYS 211 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 3i28A1 LYS 211 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 3i28A1 LYS 211 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 3i28A1 LYS 211 HE3 0.01 0.16 -0.01 -0.04 2.99 3.10 3i28A1 GLU 212 H 0.01 0.56 -0.07 -0.55 8.60 8.56 3i28A1 GLU 212 HA 0.01 0.02 0.39 -0.75 4.29 3.96 3i28A1 GLU 212 HB2 0.01 0.10 0.11 -0.04 2.09 2.27 3i28A1 GLU 212 HB3 0.01 0.00 0.03 -0.04 1.99 2.00 3i28A1 GLU 212 HG2 0.01 -0.03 0.04 -0.04 2.34 2.33 3i28A1 GLU 212 HG3 0.01 0.18 0.09 -0.04 2.34 2.57 3i28A1 LEU 213 H 0.01 0.38 -0.31 -0.55 8.37 7.91 3i28A1 LEU 213 HA -0.00 0.04 0.34 -0.75 4.35 3.97 3i28A1 LEU 213 HB2 0.01 0.12 0.09 -0.04 1.64 1.82 3i28A1 LEU 213 HB3 0.01 0.04 0.05 -0.04 1.64 1.69 3i28A1 LEU 213 HG -0.04 -0.03 -0.07 -0.04 1.64 1.46 3i28A1 LEU 213 HD13 0.08 -0.01 -0.12 -0.04 0.93 0.84 3i28A1 LEU 213 HD23 -0.06 0.01 -0.09 -0.04 0.89 0.71 3i28A1 GLU 214 H 0.00 0.58 -0.09 -0.55 8.60 8.54 3i28A1 GLU 214 HA -0.02 0.12 0.59 -0.75 4.29 4.23 3i28A1 GLU 214 HB2 -0.00 0.01 0.03 -0.04 2.09 2.09 3i28A1 GLU 214 HB3 -0.01 -0.09 0.21 -0.04 1.99 2.06 3i28A1 GLU 214 HG2 0.00 0.37 0.30 -0.04 2.34 2.97 3i28A1 GLU 214 HG3 0.00 0.06 0.07 -0.04 2.34 2.44 3i28A1 LYS 215 H 0.01 0.47 -0.19 -0.55 8.42 8.16 3i28A1 LYS 215 HA 0.01 0.00 0.38 -0.75 4.32 3.96 3i28A1 LYS 215 HB2 0.01 -0.00 0.11 -0.04 1.87 1.94 3i28A1 LYS 215 HB3 0.01 0.12 0.14 -0.04 1.79 2.02 3i28A1 LYS 215 HG2 0.01 -0.04 -0.04 -0.04 1.46 1.35 3i28A1 LYS 215 HG3 0.01 0.03 -0.06 -0.04 1.46 1.41 3i28A1 LYS 215 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 3i28A1 LYS 215 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 3i28A1 LYS 215 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3i28A1 LYS 215 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 3i28A1 VAL 216 H 0.02 0.38 -0.25 -0.55 8.24 7.84 3i28A1 VAL 216 HA 0.03 0.10 0.47 -0.75 4.13 3.98 3i28A1 VAL 216 HB 0.02 -0.04 0.05 -0.04 2.12 2.12 3i28A1 VAL 216 HG13 0.03 0.01 -0.05 -0.04 0.97 0.92 3i28A1 VAL 216 HG23 0.04 -0.01 0.01 -0.04 0.95 0.95 3i28A1 THR 217 H 0.02 0.39 -0.12 -0.55 8.28 8.02 3i28A1 THR 217 HA 0.14 0.18 0.70 -0.75 4.39 4.65 3i28A1 THR 217 HB 0.02 0.01 0.04 -0.04 4.32 4.35 3i28A1 THR 217 HG23 -0.04 0.01 -0.02 -0.04 1.22 1.12 3i28A1 GLY 218 H 0.03 0.38 -0.28 -0.55 8.43 8.01 3i28A1 GLY 218 HA2 0.03 -0.00 0.27 -0.51 4.01 3.80 3i28A1 GLY 218 HA3 0.04 0.05 0.47 -0.51 4.01 4.06 3i28A1 ILE 219 H 0.00 0.13 -0.17 -0.55 8.25 7.66 3i28A1 ILE 219 HA 0.01 0.15 0.88 -0.75 4.18 4.46 3i28A1 ILE 219 HB -0.06 -0.06 -0.08 -0.04 1.89 1.65 3i28A1 ILE 219 HG12 0.05 0.00 -0.09 -0.04 1.49 1.41 3i28A1 ILE 219 HG13 0.06 0.11 -0.47 -0.04 1.21 0.87 3i28A1 ILE 219 HG23 -0.03 0.00 -0.26 -0.04 0.93 0.60 3i28A1 ILE 219 HD13 0.06 0.01 -0.08 -0.04 0.88 0.83 3i28A1 GLN 220 H -0.00 0.16 0.08 -0.55 8.47 8.17 3i28A1 GLN 220 HA -0.01 -0.03 0.51 -0.75 4.36 4.08 3i28A1 GLN 220 HB2 -0.00 0.02 0.14 -0.04 2.15 2.26 3i28A1 GLN 220 HB3 -0.01 0.04 -0.10 -0.04 2.02 1.91 3i28A1 GLN 220 HG2 -0.00 -0.03 -0.01 -0.04 2.40 2.32 3i28A1 GLN 220 HG3 0.00 0.02 0.00 -0.04 2.39 2.38 3i28A1 GLN 220 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 3i28A1 GLN 220 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.61 3i28A1 LEU 221 H -0.01 -0.08 0.27 -0.55 8.37 8.00 3i28A1 LEU 221 HA -0.03 0.25 0.83 -0.75 4.35 4.65 3i28A1 LEU 221 HB2 -0.01 -0.04 0.03 -0.04 1.64 1.58 3i28A1 LEU 221 HB3 -0.02 -0.06 0.04 -0.04 1.64 1.56 3i28A1 LEU 221 HG -0.04 0.27 -0.28 -0.04 1.64 1.55 3i28A1 LEU 221 HD13 -0.03 -0.02 -0.16 -0.04 0.93 0.68 3i28A1 LEU 221 HD23 -0.07 0.04 -0.15 -0.04 0.89 0.67 3i28A1 LEU 222 H -0.01 -0.04 0.15 -0.55 8.37 7.93 3i28A1 LEU 222 HA -0.00 0.12 0.71 -0.75 4.35 4.42 3i28A1 LEU 222 HB2 0.00 -0.00 0.01 -0.04 1.64 1.61 3i28A1 LEU 222 HB3 0.00 0.05 -0.04 -0.04 1.64 1.61 3i28A1 LEU 222 HG 0.00 0.01 -0.02 -0.04 1.64 1.58 3i28A1 LEU 222 HD13 0.00 -0.02 -0.00 -0.04 0.93 0.86 3i28A1 LEU 222 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 3i28A1 ASN 223 H -0.01 0.11 0.13 -0.55 8.53 8.21 3i28A1 ASN 223 HA -0.01 0.05 0.28 -0.75 4.76 4.34 3i28A1 ASN 223 HB2 -0.00 0.02 0.12 -0.04 2.88 2.97 3i28A1 ASN 223 HB3 -0.00 -0.08 -0.00 -0.04 2.79 2.66 3i28A1 ASN 223 HD21 -0.00 -0.07 -0.07 -0.04 7.03 6.85 3i28A1 ASN 223 HD22 -0.00 0.05 0.00 -0.04 7.74 7.75 3i28A1 THR 224 H -0.01 0.02 -0.55 -0.55 8.28 7.19 3i28A1 THR 224 HA -0.01 0.09 0.45 -0.75 4.39 4.17 3i28A1 THR 224 HB -0.02 -0.06 -0.29 -0.04 4.32 3.91 3i28A1 THR 224 HG23 -0.02 0.07 -0.24 -0.04 1.22 0.99 3i28A1 PRO 225 HA -0.01 0.00 0.42 -0.51 4.44 4.34 3i28A1 PRO 225 HB2 -0.02 0.10 -0.11 -0.04 2.28 2.21 3i28A1 PRO 225 HB3 -0.01 -0.03 0.08 -0.04 2.02 2.02 3i28A1 PRO 225 HG2 -0.01 0.04 0.04 -0.04 2.03 2.05 3i28A1 PRO 225 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 3i28A1 PRO 225 HD2 -0.01 0.12 0.11 -0.04 3.68 3.85 3i28A1 PRO 225 HD3 -0.01 0.11 0.16 -0.04 3.65 3.87 3i28A1 ALA 226 H -0.02 0.02 0.10 -0.55 8.40 7.95 3i28A1 ALA 226 HA -0.02 0.08 0.44 -0.75 4.34 4.08 3i28A1 ALA 226 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.41 3i28A1 PRO 227 HA -0.03 0.06 0.51 -0.51 4.44 4.47 3i28A1 PRO 227 HB2 -0.04 0.15 -0.01 -0.04 2.28 2.35 3i28A1 PRO 227 HB3 -0.04 0.03 0.07 -0.04 2.02 2.04 3i28A1 PRO 227 HG2 -0.04 -0.01 -0.01 -0.04 2.03 1.93 3i28A1 PRO 227 HG3 -0.05 -0.01 0.03 -0.04 2.03 1.97 3i28A1 PRO 227 HD2 -0.03 -0.04 0.20 -0.04 3.68 3.77 3i28A1 PRO 227 HD3 -0.03 0.27 0.15 -0.04 3.65 4.00 3i28A1 LEU 228 H -0.03 0.08 0.11 -0.55 8.37 7.98 3i28A1 LEU 228 HA -0.11 0.03 0.54 -0.75 4.35 4.06 3i28A1 LEU 228 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.66 3i28A1 LEU 228 HB3 -0.21 0.07 0.09 -0.04 1.64 1.54 3i28A1 LEU 228 HG -0.08 -0.02 0.03 -0.04 1.64 1.53 3i28A1 LEU 228 HD13 -0.07 0.00 0.03 -0.04 0.93 0.85 3i28A1 LEU 228 HD23 -0.27 -0.01 0.03 -0.04 0.89 0.61 3i28A1 PRO 229 HA 0.03 0.05 0.48 -0.51 4.44 4.48 3i28A1 PRO 229 HB2 0.17 0.16 -0.01 -0.04 2.28 2.55 3i28A1 PRO 229 HB3 0.07 0.00 0.11 -0.04 2.02 2.15 3i28A1 PRO 229 HG2 -0.04 -0.04 -0.17 -0.04 2.03 1.74 3i28A1 PRO 229 HG3 -0.02 0.01 -0.03 -0.04 2.03 1.95 3i28A1 PRO 229 HD2 -0.33 0.08 0.15 -0.04 3.68 3.55 3i28A1 PRO 229 HD3 -0.14 0.06 0.18 -0.04 3.65 3.71 3i28A1 THR 230 H 0.08 0.04 0.11 -0.55 8.28 7.96 3i28A1 THR 230 HA 0.09 0.05 0.43 -0.75 4.39 4.20 3i28A1 THR 230 HB 0.09 -0.07 0.02 -0.04 4.32 4.32 3i28A1 THR 230 HG23 0.08 0.09 -0.02 -0.04 1.22 1.33 3i28A1 SER 231 H 0.03 0.07 0.11 -0.55 8.46 8.12 3i28A1 SER 231 HA -0.19 0.28 0.60 -0.75 4.49 4.43 3i28A1 SER 231 HB2 -0.17 0.06 -0.04 -0.04 3.95 3.76 3i28A1 SER 231 HB3 -0.09 0.00 -0.00 -0.04 3.93 3.80 3i28A1 CYS 232 H -0.18 0.09 0.12 -0.55 8.50 7.98 3i28A1 CYS 232 HA 0.05 0.24 0.89 -0.75 4.58 5.01 3i28A1 CYS 232 HB2 0.14 -0.11 0.05 -0.04 2.97 3.01 3i28A1 CYS 232 HB3 0.31 0.01 -0.21 -0.04 2.97 3.04 3i28A1 ASN 233 H 0.06 0.26 0.04 -0.55 8.53 8.34 3i28A1 ASN 233 HA 0.06 0.18 0.82 -0.75 4.76 5.07 3i28A1 ASN 233 HB2 0.03 0.09 0.03 -0.04 2.88 2.99 3i28A1 ASN 233 HB3 0.04 0.04 0.14 -0.04 2.79 2.96 3i28A1 ASN 233 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 3i28A1 ASN 233 HD22 0.01 0.10 -0.02 -0.04 7.74 7.80 3i28A1 PRO 234 HA 0.49 0.06 0.21 -0.51 4.44 4.69 3i28A1 PRO 234 HB2 0.23 0.05 0.02 -0.04 2.28 2.54 3i28A1 PRO 234 HB3 0.58 0.01 0.04 -0.04 2.02 2.61 3i28A1 PRO 234 HG2 -0.41 0.04 0.07 -0.04 2.03 1.69 3i28A1 PRO 234 HG3 -0.67 0.01 0.03 -0.04 2.03 1.36 3i28A1 PRO 234 HD2 -0.03 0.09 0.18 -0.04 3.68 3.89 3i28A1 PRO 234 HD3 -0.02 0.33 0.20 -0.04 3.65 4.12 3i28A1 SER 235 H 0.11 0.08 -0.30 -0.55 8.46 7.80 3i28A1 SER 235 HA 0.10 0.10 0.37 -0.75 4.49 4.31 3i28A1 SER 235 HB2 0.05 -0.01 -0.02 -0.04 3.95 3.93 3i28A1 SER 235 HB3 0.04 0.06 0.04 -0.04 3.93 4.02 3i28A1 ASP 236 H 0.08 0.45 -0.38 -0.55 8.40 8.01 3i28A1 ASP 236 HA 0.03 0.18 0.81 -0.75 4.63 4.90 3i28A1 ASP 236 HB2 0.03 -0.00 0.09 -0.04 2.71 2.78 3i28A1 ASP 236 HB3 0.00 0.00 0.15 -0.04 2.70 2.82 3i28A1 MET 237 H 0.08 0.36 -0.23 -0.55 8.47 8.13 3i28A1 MET 237 HA -0.08 0.15 0.71 -0.75 4.52 4.55 3i28A1 MET 237 HB2 -0.47 0.03 -0.06 -0.04 2.15 1.61 3i28A1 MET 237 HB3 -0.36 -0.02 0.01 -0.04 2.03 1.62 3i28A1 MET 237 HG2 0.08 0.16 -0.14 -0.04 2.63 2.69 3i28A1 MET 237 HG3 -0.06 -0.12 -0.16 -0.04 2.56 2.18 3i28A1 MET 237 HE3 0.01 0.04 -0.31 -0.04 2.10 1.80 3i28A1 SER 238 H -0.16 0.21 0.22 -0.55 8.46 8.18 3i28A1 SER 238 HA -0.05 0.11 0.78 -0.75 4.49 4.57 3i28A1 SER 238 HB2 -0.07 0.01 0.16 -0.04 3.95 4.01 3i28A1 SER 238 HB3 -0.14 0.10 0.26 -0.04 3.93 4.12 3i28A1 HIS 239 H 0.06 0.20 0.19 -0.55 8.41 8.32 3i28A1 HIS 239 HA -0.41 0.22 1.04 -0.75 4.63 4.73 3i28A1 HIS 239 HB2 0.07 -0.01 0.15 -0.04 3.26 3.43 3i28A1 HIS 239 HB3 0.00 -0.00 -0.03 -0.04 3.20 3.12 3i28A1 HIS 239 HD2 -0.05 0.27 -0.05 -0.04 6.97 7.11 3i28A1 HIS 239 HE1 0.10 -0.13 -0.07 -0.04 7.75 7.61 3i28A1 GLY 240 H -0.99 0.87 0.40 -0.55 8.43 8.16 3i28A1 GLY 240 HA2 -0.24 0.16 0.87 -0.51 4.01 4.28 3i28A1 GLY 240 HA3 -1.38 0.02 0.23 -0.51 4.01 2.38 3i28A1 TYR 241 H 0.16 0.27 0.17 -0.55 8.29 8.35 3i28A1 TYR 241 HA 0.20 0.30 0.93 -0.75 4.56 5.23 3i28A1 TYR 241 HB2 0.05 -0.01 0.05 -0.04 3.06 3.11 3i28A1 TYR 241 HB3 0.09 -0.01 -0.06 -0.04 2.98 2.95 3i28A1 TYR 241 HD2 0.04 0.02 -0.16 -0.04 7.15 7.01 3i28A1 TYR 241 HE2 -0.07 0.05 -0.13 -0.04 6.85 6.66 3i28A1 VAL 242 H 0.32 0.53 0.24 -0.55 8.24 8.78 3i28A1 VAL 242 HA 0.17 0.17 0.89 -0.75 4.13 4.60 3i28A1 VAL 242 HB 0.42 -0.03 0.06 -0.04 2.12 2.53 3i28A1 VAL 242 HG13 0.07 0.00 -0.28 -0.04 0.97 0.72 3i28A1 VAL 242 HG23 0.10 0.01 -0.24 -0.04 0.95 0.78 3i28A1 THR 243 H 0.10 0.20 0.11 -0.55 8.28 8.14 3i28A1 THR 243 HA 0.10 0.12 0.99 -0.75 4.39 4.85 3i28A1 THR 243 HB 0.05 -0.01 0.12 -0.04 4.32 4.44 3i28A1 THR 243 HG23 0.04 0.01 -0.20 -0.04 1.22 1.03 3i28A1 VAL 244 H 0.08 0.39 0.31 -0.55 8.24 8.47 3i28A1 VAL 244 HA 0.05 0.19 0.71 -0.75 4.13 4.33 3i28A1 VAL 244 HB 0.03 -0.03 0.04 -0.04 2.12 2.12 3i28A1 VAL 244 HG13 0.14 0.03 -0.14 -0.04 0.97 0.96 3i28A1 VAL 244 HG23 0.04 -0.01 -0.08 -0.04 0.95 0.86 3i28A1 LYS 245 H 0.03 0.46 0.22 -0.55 8.42 8.57 3i28A1 LYS 245 HA 0.00 0.20 0.56 -0.75 4.32 4.33 3i28A1 LYS 245 HB2 -0.02 -0.07 -0.05 -0.04 1.87 1.69 3i28A1 LYS 245 HB3 -0.02 -0.07 0.00 -0.04 1.79 1.66 3i28A1 LYS 245 HG2 -0.02 0.00 0.07 -0.04 1.46 1.47 3i28A1 LYS 245 HG3 -0.02 0.27 -0.22 -0.04 1.46 1.45 3i28A1 LYS 245 HD2 -0.05 0.02 -0.06 -0.04 1.69 1.56 3i28A1 LYS 245 HD3 -0.05 -0.02 -0.12 -0.04 1.68 1.45 3i28A1 LYS 245 HE2 -0.04 0.00 -0.03 -0.04 2.99 2.88 3i28A1 LYS 245 HE3 -0.07 -0.01 -0.05 -0.04 2.99 2.82 3i28A1 PRO 246 HA 0.01 0.09 0.30 -0.51 4.44 4.33 3i28A1 PRO 246 HB2 -0.00 -0.03 0.08 -0.04 2.28 2.28 3i28A1 PRO 246 HB3 0.00 0.05 0.07 -0.04 2.02 2.10 3i28A1 PRO 246 HG2 -0.01 0.03 0.08 -0.04 2.03 2.09 3i28A1 PRO 246 HG3 -0.00 0.07 0.09 -0.04 2.03 2.15 3i28A1 PRO 246 HD2 -0.01 0.08 0.16 -0.04 3.68 3.87 3i28A1 PRO 246 HD3 -0.00 0.19 0.18 -0.04 3.65 3.98 3i28A1 ARG 247 H -0.00 0.05 -0.25 -0.55 8.46 7.70 3i28A1 ARG 247 HA 0.01 0.29 0.95 -0.75 4.34 4.84 3i28A1 ARG 247 HB2 -0.01 -0.03 0.04 -0.04 1.90 1.86 3i28A1 ARG 247 HB3 0.00 0.01 0.16 -0.04 1.80 1.93 3i28A1 ARG 247 HG2 -0.00 -0.05 -0.09 -0.04 1.67 1.48 3i28A1 ARG 247 HG3 0.00 -0.01 -0.02 -0.04 1.67 1.61 3i28A1 ARG 247 HD2 0.01 0.02 -0.03 -0.04 3.22 3.17 3i28A1 ARG 247 HD3 0.01 0.20 -0.57 -0.04 3.22 2.82 3i28A1 VAL 248 H 0.02 0.78 -0.22 -0.55 8.24 8.27 3i28A1 VAL 248 HA 0.03 0.16 1.07 -0.75 4.13 4.64 3i28A1 VAL 248 HB -0.00 -0.09 0.05 -0.04 2.12 2.03 3i28A1 VAL 248 HG13 0.00 0.01 -0.14 -0.04 0.97 0.81 3i28A1 VAL 248 HG23 -0.04 -0.01 -0.28 -0.04 0.95 0.58 3i28A1 ARG 249 H 0.08 0.19 0.23 -0.55 8.46 8.40 3i28A1 ARG 249 HA 0.13 0.25 1.00 -0.75 4.34 4.96 3i28A1 ARG 249 HB2 0.11 0.03 -0.11 -0.04 1.90 1.88 3i28A1 ARG 249 HB3 0.11 -0.02 0.05 -0.04 1.80 1.90 3i28A1 ARG 249 HG2 0.25 0.01 -0.43 -0.04 1.67 1.45 3i28A1 ARG 249 HG3 0.23 -0.05 -0.24 -0.04 1.67 1.58 3i28A1 ARG 249 HD2 0.21 -0.01 -0.13 -0.04 3.22 3.25 3i28A1 ARG 249 HD3 0.10 -0.02 -0.10 -0.04 3.22 3.16 3i28A1 LEU 250 H 0.21 0.74 0.34 -0.55 8.37 9.11 3i28A1 LEU 250 HA 0.16 0.10 1.03 -0.75 4.35 4.88 3i28A1 LEU 250 HB2 0.20 0.01 0.10 -0.04 1.64 1.91 3i28A1 LEU 250 HB3 -0.02 0.09 0.01 -0.04 1.64 1.68 3i28A1 LEU 250 HG 0.09 -0.08 -0.15 -0.04 1.64 1.46 3i28A1 LEU 250 HD13 -0.04 0.00 -0.10 -0.04 0.93 0.75 3i28A1 LEU 250 HD23 0.07 0.02 -0.02 -0.04 0.89 0.92 3i28A1 HIS 251 H 0.23 0.15 0.18 -0.55 8.41 8.42 3i28A1 HIS 251 HA -0.22 0.41 1.02 -0.75 4.63 5.08 3i28A1 HIS 251 HB2 -0.06 0.14 -0.11 -0.04 3.26 3.19 3i28A1 HIS 251 HB3 0.06 -0.15 -0.04 -0.04 3.20 3.02 3i28A1 HIS 251 HD2 -1.33 0.17 0.01 -0.04 6.97 5.78 3i28A1 HIS 251 HE1 -0.03 -0.07 -0.10 -0.04 7.75 7.50 3i28A1 PHE 252 H -0.81 0.70 0.36 -0.55 8.34 8.04 3i28A1 PHE 252 HA -0.51 0.10 0.70 -0.75 4.62 4.16 3i28A1 PHE 252 HB2 -0.18 0.03 -0.21 -0.04 3.15 2.76 3i28A1 PHE 252 HB3 -0.17 -0.00 -0.31 -0.04 3.06 2.53 3i28A1 PHE 252 HD2 0.02 0.07 -0.42 -0.04 7.28 6.91 3i28A1 PHE 252 HE2 0.01 0.03 -0.26 -0.04 7.38 7.11 3i28A1 PHE 252 HZ -0.05 0.05 -0.14 -0.04 7.32 7.15 3i28A1 VAL 253 H -0.35 0.53 0.31 -0.55 8.24 8.18 3i28A1 VAL 253 HA -0.74 0.38 1.06 -0.75 4.13 4.08 3i28A1 VAL 253 HB -0.84 -0.07 0.11 -0.04 2.12 1.28 3i28A1 VAL 253 HG13 -0.50 -0.00 -0.19 -0.04 0.97 0.24 3i28A1 VAL 253 HG23 -2.00 -0.01 -0.12 -0.04 0.95 -1.21 3i28A1 GLU 254 H -0.30 0.55 0.29 -0.55 8.60 8.58 3i28A1 GLU 254 HA 0.01 0.41 1.07 -0.75 4.29 5.02 3i28A1 GLU 254 HB2 0.22 -0.06 -0.21 -0.04 2.09 1.99 3i28A1 GLU 254 HB3 -0.05 -0.04 0.03 -0.04 1.99 1.89 3i28A1 GLU 254 HG2 0.02 -0.01 -0.23 -0.04 2.34 2.08 3i28A1 GLU 254 HG3 0.07 0.11 -0.09 -0.04 2.34 2.40 3i28A1 LEU 255 H -0.02 0.57 0.28 -0.55 8.37 8.66 3i28A1 LEU 255 HA -0.04 0.07 0.75 -0.75 4.35 4.38 3i28A1 LEU 255 HB2 -0.05 0.01 -0.20 -0.04 1.64 1.36 3i28A1 LEU 255 HB3 -0.02 -0.04 -0.02 -0.04 1.64 1.53 3i28A1 LEU 255 HG -0.01 0.04 -0.18 -0.04 1.64 1.45 3i28A1 LEU 255 HD13 -0.03 -0.01 0.07 -0.04 0.93 0.93 3i28A1 LEU 255 HD23 0.00 0.01 -0.17 -0.04 0.89 0.69 3i28A1 GLY 256 H -0.02 0.08 0.14 -0.55 8.43 8.09 3i28A1 GLY 256 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.82 3i28A1 GLY 256 HA3 -0.00 0.40 0.82 -0.51 4.01 4.71 3i28A1 SER 257 H -0.03 0.30 0.09 -0.55 8.46 8.27 3i28A1 SER 257 HA -0.03 0.16 0.67 -0.75 4.49 4.53 3i28A1 SER 257 HB2 -0.04 -0.03 0.01 -0.04 3.95 3.85 3i28A1 SER 257 HB3 -0.03 -0.01 -0.08 -0.04 3.93 3.77 3i28A1 GLY 258 H -0.04 0.13 0.08 -0.55 8.43 8.05 3i28A1 GLY 258 HA2 -0.09 -0.03 0.29 -0.51 4.01 3.67 3i28A1 GLY 258 HA3 -0.15 0.53 0.82 -0.51 4.01 4.70 3i28A1 PRO 259 HA -0.00 0.01 0.41 -0.51 4.44 4.35 3i28A1 PRO 259 HB2 0.23 -0.01 -0.05 -0.04 2.28 2.41 3i28A1 PRO 259 HB3 0.04 0.05 0.02 -0.04 2.02 2.09 3i28A1 PRO 259 HG2 0.04 0.05 0.05 -0.04 2.03 2.13 3i28A1 PRO 259 HG3 -0.02 0.06 0.07 -0.04 2.03 2.10 3i28A1 PRO 259 HD2 -0.31 0.42 0.33 -0.04 3.68 4.08 3i28A1 PRO 259 HD3 -0.12 0.07 0.22 -0.04 3.65 3.78 3i28A1 ALA 260 H -0.02 0.10 0.21 -0.55 8.40 8.15 3i28A1 ALA 260 HA -0.04 0.28 0.59 -0.75 4.34 4.43 3i28A1 ALA 260 HB3 -0.08 0.02 0.14 -0.04 1.41 1.45 3i28A1 VAL 261 H -0.08 0.76 0.30 -0.55 8.24 8.67 3i28A1 VAL 261 HA -0.18 0.15 0.99 -0.75 4.13 4.33 3i28A1 VAL 261 HB -0.11 -0.06 -0.04 -0.04 2.12 1.87 3i28A1 VAL 261 HG13 -0.20 -0.03 -0.29 -0.04 0.97 0.42 3i28A1 VAL 261 HG23 -0.17 0.05 -0.29 -0.04 0.95 0.49 3i28A1 CYS 262 H -0.41 0.85 0.27 -0.55 8.50 8.66 3i28A1 CYS 262 HA -0.27 0.28 0.99 -0.75 4.58 4.82 3i28A1 CYS 262 HB2 -0.50 -0.00 -0.02 -0.04 2.97 2.41 3i28A1 CYS 262 HB3 -1.07 0.02 0.13 -0.04 2.97 2.01 3i28A1 LEU 263 H -0.32 0.58 0.33 -0.55 8.37 8.41 3i28A1 LEU 263 HA -0.61 0.31 0.89 -0.75 4.35 4.18 3i28A1 LEU 263 HB2 -0.83 -0.11 0.15 -0.04 1.64 0.81 3i28A1 LEU 263 HB3 -2.66 -0.05 -0.02 -0.04 1.64 -1.14 3i28A1 LEU 263 HG -0.43 0.09 -0.16 -0.04 1.64 1.11 3i28A1 LEU 263 HD13 -0.39 -0.02 -0.13 -0.04 0.93 0.35 3i28A1 LEU 263 HD23 -0.66 0.01 -0.25 -0.04 0.89 -0.05 3i28A1 CYS 264 H -0.05 0.71 0.38 -0.55 8.50 8.99 3i28A1 CYS 264 HA 0.13 0.10 0.97 -0.75 4.58 5.03 3i28A1 CYS 264 HB2 0.18 -0.03 0.13 -0.04 2.97 3.20 3i28A1 CYS 264 HB3 0.16 -0.01 0.04 -0.04 2.97 3.11 3i28A1 HIS 265 H 0.17 0.18 0.10 -0.55 8.41 8.32 3i28A1 HIS 265 HA 0.33 0.05 0.39 -0.75 4.63 4.64 3i28A1 HIS 265 HB2 0.03 -0.17 0.14 -0.04 3.26 3.22 3i28A1 HIS 265 HB3 0.30 0.14 0.01 -0.04 3.20 3.61 3i28A1 HIS 265 HD2 0.21 0.41 -0.19 -0.04 6.97 7.35 3i28A1 HIS 265 HE1 -2.24 0.11 -0.23 -0.04 7.75 5.34 3i28A1 GLY 266 H 0.33 0.05 0.10 -0.55 8.43 8.37 3i28A1 GLY 266 HA2 0.18 0.06 0.88 -0.51 4.01 4.61 3i28A1 GLY 266 HA3 0.24 -0.01 0.39 -0.51 4.01 4.13 3i28A1 PHE 267 H 0.55 0.05 0.20 -0.55 8.34 8.60 3i28A1 PHE 267 HA 0.42 0.12 0.88 -0.75 4.62 5.28 3i28A1 PHE 267 HB2 0.29 0.06 0.05 -0.04 3.15 3.51 3i28A1 PHE 267 HB3 0.63 -0.06 0.14 -0.04 3.06 3.73 3i28A1 PHE 267 HD2 0.40 0.01 -0.18 -0.04 7.28 7.47 3i28A1 PHE 267 HE2 0.24 -0.03 -0.23 -0.04 7.38 7.32 3i28A1 PHE 267 HZ -0.05 -0.01 -0.09 -0.04 7.32 7.12 3i28A1 PRO 268 HA 0.13 0.06 0.41 -0.51 4.44 4.52 3i28A1 PRO 268 HB2 -0.20 0.09 0.11 -0.04 2.28 2.24 3i28A1 PRO 268 HB3 -0.89 0.02 0.06 -0.04 2.02 1.16 3i28A1 PRO 268 HG2 -0.11 0.05 0.08 -0.04 2.03 2.01 3i28A1 PRO 268 HG3 -0.31 0.02 -0.03 -0.04 2.03 1.68 3i28A1 PRO 268 HD2 0.45 0.05 0.13 -0.04 3.68 4.27 3i28A1 PRO 268 HD3 0.50 0.16 0.22 -0.04 3.65 4.49 3i28A1 GLU 269 H 0.11 0.38 0.11 -0.55 8.60 8.66 3i28A1 GLU 269 HA 0.45 0.26 0.86 -0.75 4.29 5.10 3i28A1 GLU 269 HB2 -0.00 -0.03 0.08 -0.04 2.09 2.10 3i28A1 GLU 269 HB3 0.08 -0.04 0.11 -0.04 1.99 2.09 3i28A1 GLU 269 HG2 0.45 0.17 -0.55 -0.04 2.34 2.37 3i28A1 GLU 269 HG3 0.44 -0.07 -0.84 -0.04 2.34 1.84 3i28A1 SER 270 H -0.41 0.22 0.19 -0.55 8.46 7.92 3i28A1 SER 270 HA -0.43 0.16 0.67 -0.75 4.49 4.14 3i28A1 SER 270 HB2 -0.11 0.28 -0.19 -0.04 3.95 3.88 3i28A1 SER 270 HB3 -0.24 -0.04 -0.20 -0.04 3.93 3.41 3i28A1 TRP 271 H 0.36 0.21 0.16 -0.55 7.97 8.16 3i28A1 TRP 271 HA 0.39 0.19 0.48 -0.75 4.62 4.92 3i28A1 TRP 271 HB2 0.13 0.07 -0.14 -0.04 3.23 3.25 3i28A1 TRP 271 HB3 0.16 0.07 -0.30 -0.04 3.23 3.11 3i28A1 TRP 271 HD1 0.29 -0.03 0.00 -0.04 7.22 7.45 3i28A1 TRP 271 HE1 0.46 0.05 -0.04 -0.04 10.20 10.62 3i28A1 TRP 271 HE3 0.09 -0.04 -0.39 -0.04 7.59 7.21 3i28A1 TRP 271 HZ2 0.11 0.01 -0.04 -0.04 7.44 7.48 3i28A1 TRP 271 HZ3 0.02 0.02 -0.18 -0.04 7.13 6.95 3i28A1 TRP 271 HH2 0.02 0.01 -0.21 -0.04 7.19 6.97 3i28A1 TYR 272 H -0.77 0.06 -0.34 -0.55 8.29 6.68 3i28A1 TYR 272 HA -1.25 0.13 0.18 -0.75 4.56 2.87 3i28A1 TYR 272 HB2 -1.70 0.02 0.01 -0.04 3.06 1.35 3i28A1 TYR 272 HB3 -0.92 -0.00 -0.10 -0.04 2.98 1.91 3i28A1 TYR 272 HD2 -1.15 -0.00 -0.06 -0.04 7.15 5.89 3i28A1 TYR 272 HE2 -0.36 0.12 0.06 -0.04 6.85 6.64 3i28A1 SER 273 H -0.18 0.32 -0.46 -0.55 8.46 7.60 3i28A1 SER 273 HA -0.26 0.10 0.51 -0.75 4.49 4.08 3i28A1 SER 273 HB2 -0.32 0.15 0.08 -0.04 3.95 3.82 3i28A1 SER 273 HB3 -0.43 -0.06 0.03 -0.04 3.93 3.42 3i28A1 TRP 274 H 0.08 0.57 -0.33 -0.55 7.97 7.75 3i28A1 TRP 274 HA -0.03 0.10 0.69 -0.75 4.62 4.63 3i28A1 TRP 274 HB2 0.11 0.19 0.03 -0.04 3.23 3.52 3i28A1 TRP 274 HB3 0.04 -0.06 0.08 -0.04 3.23 3.25 3i28A1 TRP 274 HD1 0.17 0.16 0.04 -0.04 7.22 7.54 3i28A1 TRP 274 HE1 0.16 -0.09 -0.41 -0.04 10.20 9.83 3i28A1 TRP 274 HE3 0.01 -0.02 -0.08 -0.04 7.59 7.45 3i28A1 TRP 274 HZ2 0.10 0.12 -0.30 -0.04 7.44 7.31 3i28A1 TRP 274 HZ3 -0.02 0.02 -0.17 -0.04 7.13 6.92 3i28A1 TRP 274 HH2 0.03 0.01 -0.39 -0.04 7.19 6.80 3i28A1 ARG 275 H -0.32 0.49 -0.46 -0.55 8.46 7.62 3i28A1 ARG 275 HA -0.04 0.03 0.19 -0.75 4.34 3.77 3i28A1 ARG 275 HB2 -0.53 -0.20 0.14 -0.04 1.90 1.27 3i28A1 ARG 275 HB3 -0.99 0.10 0.18 -0.04 1.80 1.04 3i28A1 ARG 275 HG2 -0.70 -0.08 -0.01 -0.04 1.67 0.85 3i28A1 ARG 275 HG3 -1.20 0.04 -0.14 -0.04 1.67 0.32 3i28A1 ARG 275 HD2 -1.04 -0.02 0.04 -0.04 3.22 2.16 3i28A1 ARG 275 HD3 -1.93 0.09 0.07 -0.04 3.22 1.41 3i28A1 TYR 276 H -0.09 0.06 -0.41 -0.55 8.29 7.30 3i28A1 TYR 276 HA -0.02 0.39 0.60 -0.75 4.56 4.77 3i28A1 TYR 276 HB2 -0.05 0.02 -0.01 -0.04 3.06 2.97 3i28A1 TYR 276 HB3 -0.02 -0.03 0.00 -0.04 2.98 2.89 3i28A1 TYR 276 HD2 -0.09 0.09 -0.17 -0.04 7.15 6.94 3i28A1 TYR 276 HE2 -0.10 0.05 -0.02 -0.04 6.85 6.74 3i28A1 GLN 277 H 0.20 0.25 -0.18 -0.55 8.47 8.19 3i28A1 GLN 277 HA 0.13 0.21 0.99 -0.75 4.36 4.94 3i28A1 GLN 277 HB2 0.16 0.01 -0.10 -0.04 2.15 2.18 3i28A1 GLN 277 HB3 0.17 -0.00 -0.02 -0.04 2.02 2.14 3i28A1 GLN 277 HG2 0.55 0.08 0.06 -0.04 2.40 3.04 3i28A1 GLN 277 HG3 0.65 -0.02 -0.08 -0.04 2.39 2.89 3i28A1 GLN 277 HE21 0.10 0.13 -0.06 -0.04 6.97 7.10 3i28A1 GLN 277 HE22 0.15 0.06 -0.20 -0.04 7.69 7.66 3i28A1 ILE 278 H 0.14 0.41 -0.14 -0.55 8.25 8.12 3i28A1 ILE 278 HA 0.06 0.00 0.24 -0.75 4.18 3.73 3i28A1 ILE 278 HB 0.12 0.10 -0.03 -0.04 1.89 2.04 3i28A1 ILE 278 HG12 0.10 -0.03 -0.11 -0.04 1.49 1.41 3i28A1 ILE 278 HG13 0.23 0.11 -0.08 -0.04 1.21 1.42 3i28A1 ILE 278 HG23 0.04 -0.00 -0.23 -0.04 0.93 0.69 3i28A1 ILE 278 HD13 0.36 -0.01 -0.19 -0.04 0.88 0.99 3i28A1 PRO 279 HA 0.03 0.04 0.40 -0.51 4.44 4.41 3i28A1 PRO 279 HB2 0.06 0.02 -0.07 -0.04 2.28 2.25 3i28A1 PRO 279 HB3 0.04 0.02 -0.02 -0.04 2.02 2.02 3i28A1 PRO 279 HG2 0.04 0.26 -0.34 -0.04 2.03 1.95 3i28A1 PRO 279 HG3 0.03 -0.02 -0.14 -0.04 2.03 1.87 3i28A1 PRO 279 HD2 0.07 0.18 -0.27 -0.04 3.68 3.62 3i28A1 PRO 279 HD3 0.06 0.01 -0.03 -0.04 3.65 3.65 3i28A1 ALA 280 H 0.08 0.24 -0.37 -0.55 8.40 7.80 3i28A1 ALA 280 HA 0.06 0.03 0.37 -0.75 4.34 4.05 3i28A1 ALA 280 HB3 0.07 0.02 0.05 -0.04 1.41 1.51 3i28A1 LEU 281 H 0.07 0.70 -0.09 -0.55 8.37 8.50 3i28A1 LEU 281 HA 0.11 0.02 0.41 -0.75 4.35 4.14 3i28A1 LEU 281 HB2 0.03 0.09 0.03 -0.04 1.64 1.75 3i28A1 LEU 281 HB3 0.03 -0.02 -0.14 -0.04 1.64 1.47 3i28A1 LEU 281 HG 0.04 0.09 -0.01 -0.04 1.64 1.72 3i28A1 LEU 281 HD13 -0.08 -0.03 -0.18 -0.04 0.93 0.60 3i28A1 LEU 281 HD23 -0.02 -0.02 -0.14 -0.04 0.89 0.68 3i28A1 ALA 282 H 0.06 0.49 -0.14 -0.55 8.40 8.25 3i28A1 ALA 282 HA 0.05 0.33 0.62 -0.75 4.34 4.60 3i28A1 ALA 282 HB3 0.02 -0.00 0.00 -0.04 1.41 1.39 3i28A1 GLN 283 H 0.05 0.59 -0.12 -0.55 8.47 8.44 3i28A1 GLN 283 HA 0.01 -0.01 0.37 -0.75 4.36 3.98 3i28A1 GLN 283 HB2 0.04 0.05 0.12 -0.04 2.15 2.32 3i28A1 GLN 283 HB3 0.05 0.06 0.09 -0.04 2.02 2.18 3i28A1 GLN 283 HG2 0.05 -0.06 0.00 -0.04 2.40 2.35 3i28A1 GLN 283 HG3 0.03 -0.00 -0.04 -0.04 2.39 2.34 3i28A1 GLN 283 HE21 0.01 -0.01 0.05 -0.04 6.97 6.98 3i28A1 GLN 283 HE22 0.01 -0.01 0.07 -0.04 7.69 7.72 3i28A1 ALA 284 H 0.08 0.34 -0.42 -0.55 8.40 7.86 3i28A1 ALA 284 HA 0.04 0.01 0.53 -0.75 4.34 4.17 3i28A1 ALA 284 HB3 0.18 -0.01 0.09 -0.04 1.41 1.63 3i28A1 GLY 285 H -0.01 0.41 -0.36 -0.55 8.43 7.92 3i28A1 GLY 285 HA2 -0.15 -0.01 0.28 -0.51 4.01 3.62 3i28A1 GLY 285 HA3 -0.30 0.07 0.77 -0.51 4.01 4.04 3i28A1 TYR 286 H 0.03 0.25 0.24 -0.55 8.29 8.26 3i28A1 TYR 286 HA -0.04 0.14 0.74 -0.75 4.56 4.64 3i28A1 TYR 286 HB2 -0.04 -0.04 -0.24 -0.04 3.06 2.71 3i28A1 TYR 286 HB3 -0.06 0.03 -0.20 -0.04 2.98 2.71 3i28A1 TYR 286 HD2 -0.04 0.12 -0.18 -0.04 7.15 7.01 3i28A1 TYR 286 HE2 -0.06 -0.03 -0.14 -0.04 6.85 6.59 3i28A1 ARG 287 H 0.07 0.57 -0.40 -0.55 8.46 8.14 3i28A1 ARG 287 HA 0.00 0.15 0.39 -0.75 4.34 4.14 3i28A1 ARG 287 HB2 -0.02 -0.11 -0.27 -0.04 1.90 1.46 3i28A1 ARG 287 HB3 -0.01 0.04 -0.20 -0.04 1.80 1.59 3i28A1 ARG 287 HG2 -0.02 -0.07 -0.42 -0.04 1.67 1.12 3i28A1 ARG 287 HG3 -0.01 0.12 -0.19 -0.04 1.67 1.55 3i28A1 ARG 287 HD2 -0.03 -0.02 -0.04 -0.04 3.22 3.10 3i28A1 ARG 287 HD3 -0.04 -0.05 -0.06 -0.04 3.22 3.02 3i28A1 VAL 288 H 0.00 0.76 0.18 -0.55 8.24 8.63 3i28A1 VAL 288 HA -0.07 0.16 0.55 -0.75 4.13 4.03 3i28A1 VAL 288 HB -0.02 -0.02 0.15 -0.04 2.12 2.20 3i28A1 VAL 288 HG13 -0.08 -0.04 -0.17 -0.04 0.97 0.64 3i28A1 VAL 288 HG23 0.01 0.05 -0.17 -0.04 0.95 0.80 3i28A1 LEU 289 H -0.12 0.84 0.37 -0.55 8.37 8.91 3i28A1 LEU 289 HA 0.04 0.29 0.93 -0.75 4.35 4.86 3i28A1 LEU 289 HB2 -0.14 -0.08 0.13 -0.04 1.64 1.51 3i28A1 LEU 289 HB3 -0.16 -0.02 -0.06 -0.04 1.64 1.36 3i28A1 LEU 289 HG -0.09 0.04 -0.35 -0.04 1.64 1.20 3i28A1 LEU 289 HD13 -0.16 -0.01 -0.15 -0.04 0.93 0.57 3i28A1 LEU 289 HD23 -0.03 0.04 -0.17 -0.04 0.89 0.69 3i28A1 ALA 290 H -0.01 0.71 0.22 -0.55 8.40 8.78 3i28A1 ALA 290 HA -0.10 0.10 0.93 -0.75 4.34 4.52 3i28A1 ALA 290 HB3 0.18 -0.01 0.09 -0.04 1.41 1.63 3i28A1 MET 291 H 0.02 0.54 0.33 -0.55 8.47 8.81 3i28A1 MET 291 HA 0.03 0.16 0.53 -0.75 4.52 4.48 3i28A1 MET 291 HB2 0.03 -0.16 -0.00 -0.04 2.15 1.99 3i28A1 MET 291 HB3 -0.06 0.10 -0.13 -0.04 2.03 1.90 3i28A1 MET 291 HG2 -0.11 0.16 0.09 -0.04 2.63 2.73 3i28A1 MET 291 HG3 -0.13 -0.05 -0.09 -0.04 2.56 2.26 3i28A1 MET 291 HE3 -0.70 0.03 -0.13 -0.04 2.10 1.26 3i28A1 ASP 292 H 0.14 0.75 0.33 -0.55 8.40 9.08 3i28A1 ASP 292 HA 0.49 -0.10 0.63 -0.75 4.63 4.90 3i28A1 ASP 292 HB2 0.36 0.06 0.26 -0.04 2.71 3.35 3i28A1 ASP 292 HB3 0.35 0.31 0.05 -0.04 2.70 3.38 3i28A1 MET 293 H 0.34 0.03 -0.12 -0.55 8.47 8.18 3i28A1 MET 293 HA 0.16 0.09 0.35 -0.75 4.52 4.38 3i28A1 MET 293 HB2 -0.13 0.01 -0.11 -0.04 2.15 1.88 3i28A1 MET 293 HB3 0.47 0.04 0.01 -0.04 2.03 2.52 3i28A1 MET 293 HG2 -1.04 -0.13 -0.05 -0.04 2.63 1.38 3i28A1 MET 293 HG3 -0.48 0.14 -0.06 -0.04 2.56 2.12 3i28A1 MET 293 HE3 0.33 0.02 -0.05 -0.04 2.10 2.35 3i28A1 LYS 294 H 0.39 0.08 0.10 -0.55 8.42 8.44 3i28A1 LYS 294 HA 0.26 0.10 0.41 -0.75 4.32 4.32 3i28A1 LYS 294 HB2 0.09 -0.03 0.11 -0.04 1.87 2.00 3i28A1 LYS 294 HB3 0.20 -0.02 0.05 -0.04 1.79 1.98 3i28A1 LYS 294 HG2 -0.13 0.04 -0.20 -0.04 1.46 1.12 3i28A1 LYS 294 HG3 -0.00 0.04 0.00 -0.04 1.46 1.46 3i28A1 LYS 294 HD2 -0.16 -0.06 -0.04 -0.04 1.69 1.39 3i28A1 LYS 294 HD3 -0.44 0.10 -0.04 -0.04 1.68 1.25 3i28A1 LYS 294 HE2 -0.54 -0.01 -0.11 -0.04 2.99 2.29 3i28A1 LYS 294 HE3 -0.18 -0.08 -0.08 -0.04 2.99 2.61 3i28A1 GLY 295 H 0.26 0.56 0.14 -0.55 8.43 8.85 3i28A1 GLY 295 HA2 0.23 -0.03 0.31 -0.51 4.01 4.00 3i28A1 GLY 295 HA3 0.27 0.07 0.58 -0.51 4.01 4.42 3i28A1 TYR 296 H 0.35 0.41 -0.11 -0.55 8.29 8.40 3i28A1 TYR 296 HA -0.18 0.20 0.90 -0.75 4.56 4.74 3i28A1 TYR 296 HB2 0.26 0.11 -0.07 -0.04 3.06 3.33 3i28A1 TYR 296 HB3 0.00 -0.07 -0.05 -0.04 2.98 2.82 3i28A1 TYR 296 HD2 0.05 0.15 -0.34 -0.04 7.15 6.97 3i28A1 TYR 296 HE2 -0.13 -0.05 -0.11 -0.04 6.85 6.52 3i28A1 GLY 297 H -0.27 0.17 0.13 -0.55 8.43 7.91 3i28A1 GLY 297 HA2 -0.13 0.10 0.40 -0.51 4.01 3.88 3i28A1 GLY 297 HA3 0.09 -0.15 0.33 -0.51 4.01 3.76 3i28A1 GLU 298 H 0.17 -0.00 0.22 -0.55 8.60 8.45 3i28A1 GLU 298 HA 0.02 0.22 0.78 -0.75 4.29 4.56 3i28A1 GLU 298 HB2 -0.47 -0.05 0.08 -0.04 2.09 1.60 3i28A1 GLU 298 HB3 0.01 0.03 0.13 -0.04 1.99 2.12 3i28A1 GLU 298 HG2 -0.08 0.07 -0.04 -0.04 2.34 2.25 3i28A1 GLU 298 HG3 -0.08 -0.12 -0.00 -0.04 2.34 2.11 3i28A1 SER 299 H 0.20 0.35 0.02 -0.55 8.46 8.49 3i28A1 SER 299 HA 0.19 0.10 0.79 -0.75 4.49 4.81 3i28A1 SER 299 HB2 0.24 0.15 0.03 -0.04 3.95 4.32 3i28A1 SER 299 HB3 0.18 -0.01 0.16 -0.04 3.93 4.22 3i28A1 SER 300 H 0.12 0.55 0.34 -0.55 8.46 8.92 3i28A1 SER 300 HA 0.07 0.10 0.42 -0.75 4.49 4.32 3i28A1 SER 300 HB2 0.05 -0.09 0.24 -0.04 3.95 4.12 3i28A1 SER 300 HB3 0.04 0.11 0.18 -0.04 3.93 4.22 3i28A1 ALA 301 H 0.06 0.15 0.02 -0.55 8.40 8.09 3i28A1 ALA 301 HA 0.20 0.12 0.80 -0.75 4.34 4.71 3i28A1 ALA 301 HB3 0.07 0.01 -0.01 -0.04 1.41 1.43 3i28A1 PRO 302 HA 0.06 0.10 0.50 -0.51 4.44 4.58 3i28A1 PRO 302 HB2 0.01 -0.10 -0.05 -0.04 2.28 2.10 3i28A1 PRO 302 HB3 -0.00 0.04 0.07 -0.04 2.02 2.08 3i28A1 PRO 302 HG2 -0.19 0.06 -0.07 -0.04 2.03 1.79 3i28A1 PRO 302 HG3 -0.14 0.03 -0.05 -0.04 2.03 1.83 3i28A1 PRO 302 HD2 0.04 0.20 -0.15 -0.04 3.68 3.72 3i28A1 PRO 302 HD3 0.01 0.11 -0.11 -0.04 3.65 3.62 3i28A1 PRO 303 HA 0.08 0.14 0.35 -0.51 4.44 4.51 3i28A1 PRO 303 HB2 0.03 -0.02 -0.03 -0.04 2.28 2.22 3i28A1 PRO 303 HB3 0.04 0.07 0.09 -0.04 2.02 2.17 3i28A1 PRO 303 HG2 0.03 -0.06 0.09 -0.04 2.03 2.05 3i28A1 PRO 303 HG3 0.03 0.06 0.08 -0.04 2.03 2.15 3i28A1 PRO 303 HD2 0.04 0.05 0.24 -0.04 3.68 3.97 3i28A1 PRO 303 HD3 0.04 0.22 0.21 -0.04 3.65 4.08 3i28A1 GLU 304 H 0.07 0.07 -0.16 -0.55 8.60 8.03 3i28A1 GLU 304 HA 0.04 0.04 0.27 -0.75 4.29 3.89 3i28A1 GLU 304 HB2 0.01 0.01 0.03 -0.04 2.09 2.10 3i28A1 GLU 304 HB3 0.01 -0.09 -0.00 -0.04 1.99 1.87 3i28A1 GLU 304 HG2 0.00 0.03 0.01 -0.04 2.34 2.33 3i28A1 GLU 304 HG3 0.02 0.03 0.02 -0.04 2.34 2.37 3i28A1 ILE 305 H 0.04 0.13 0.20 -0.55 8.25 8.07 3i28A1 ILE 305 HA 0.08 0.19 0.44 -0.75 4.18 4.13 3i28A1 ILE 305 HB 0.02 -0.09 0.19 -0.04 1.89 1.97 3i28A1 ILE 305 HG12 -0.00 0.05 0.12 -0.04 1.49 1.62 3i28A1 ILE 305 HG13 0.01 0.03 0.15 -0.04 1.21 1.36 3i28A1 ILE 305 HG23 0.02 0.01 -0.11 -0.04 0.93 0.80 3i28A1 ILE 305 HD13 0.01 0.01 0.11 -0.04 0.88 0.97 3i28A1 GLU 306 H 0.01 0.07 -0.13 -0.55 8.60 8.00 3i28A1 GLU 306 HA -0.04 0.04 0.30 -0.75 4.29 3.83 3i28A1 GLU 306 HB2 -0.04 0.01 -0.04 -0.04 2.09 1.99 3i28A1 GLU 306 HB3 -0.06 0.03 0.02 -0.04 1.99 1.94 3i28A1 GLU 306 HG2 -0.02 0.05 0.02 -0.04 2.34 2.34 3i28A1 GLU 306 HG3 -0.02 0.01 0.04 -0.04 2.34 2.33 3i28A1 GLU 307 H -0.01 0.29 -0.65 -0.55 8.60 7.69 3i28A1 GLU 307 HA -0.22 0.02 0.40 -0.75 4.29 3.74 3i28A1 GLU 307 HB2 -0.19 0.34 -0.10 -0.04 2.09 2.10 3i28A1 GLU 307 HB3 -0.54 0.01 -0.05 -0.04 1.99 1.37 3i28A1 GLU 307 HG2 -0.08 -0.13 -0.08 -0.04 2.34 2.01 3i28A1 GLU 307 HG3 -0.09 -0.04 -0.07 -0.04 2.34 2.09 3i28A1 TYR 308 H -0.02 0.39 -0.50 -0.55 8.29 7.61 3i28A1 TYR 308 HA -0.47 0.18 0.77 -0.75 4.56 4.29 3i28A1 TYR 308 HB2 -0.24 0.15 -0.19 -0.04 3.06 2.74 3i28A1 TYR 308 HB3 -0.71 -0.08 -0.11 -0.04 2.98 2.05 3i28A1 TYR 308 HD2 -0.18 0.04 -0.15 -0.04 7.15 6.82 3i28A1 TYR 308 HE2 0.08 0.08 -0.41 -0.04 6.85 6.56 3i28A1 CYS 309 H -0.20 0.25 -0.19 -0.55 8.50 7.81 3i28A1 CYS 309 HA -0.16 0.16 0.69 -0.75 4.58 4.51 3i28A1 CYS 309 HB2 -0.16 -0.07 0.09 -0.04 2.97 2.79 3i28A1 CYS 309 HB3 -0.13 0.05 0.11 -0.04 2.97 2.96 3i28A1 MET 310 H -0.13 0.16 0.13 -0.55 8.47 8.08 3i28A1 MET 310 HA -0.16 0.12 0.31 -0.75 4.52 4.04 3i28A1 MET 310 HB2 0.01 -0.05 0.13 -0.04 2.15 2.19 3i28A1 MET 310 HB3 0.17 0.07 -0.05 -0.04 2.03 2.18 3i28A1 MET 310 HG2 0.24 0.02 0.05 -0.04 2.63 2.89 3i28A1 MET 310 HG3 0.48 0.05 -0.01 -0.04 2.56 3.03 3i28A1 MET 310 HE3 0.67 0.03 -0.04 -0.04 2.10 2.71 3i28A1 GLU 311 H -0.80 0.05 -0.19 -0.55 8.60 7.12 3i28A1 GLU 311 HA -2.30 0.14 0.37 -0.75 4.29 1.74 3i28A1 GLU 311 HB2 -2.26 0.02 0.06 -0.04 2.09 -0.13 3i28A1 GLU 311 HB3 -0.85 -0.05 0.01 -0.04 1.99 1.07 3i28A1 GLU 311 HG2 -0.61 0.01 -0.20 -0.04 2.34 1.50 3i28A1 GLU 311 HG3 -1.26 0.06 0.01 -0.04 2.34 1.11 3i28A1 VAL 312 H -0.45 0.09 -0.30 -0.55 8.24 7.03 3i28A1 VAL 312 HA -0.26 0.08 0.45 -0.75 4.13 3.64 3i28A1 VAL 312 HB -0.22 0.01 -0.02 -0.04 2.12 1.84 3i28A1 VAL 312 HG13 -0.23 -0.02 -0.03 -0.04 0.97 0.66 3i28A1 VAL 312 HG23 -0.30 0.01 -0.16 -0.04 0.95 0.46 3i28A1 LEU 313 H -0.33 0.49 -0.21 -0.55 8.37 7.78 3i28A1 LEU 313 HA -0.21 0.05 0.39 -0.75 4.35 3.83 3i28A1 LEU 313 HB2 -0.26 0.00 0.03 -0.04 1.64 1.37 3i28A1 LEU 313 HB3 -0.21 -0.06 -0.05 -0.04 1.64 1.27 3i28A1 LEU 313 HG -0.50 0.13 -0.19 -0.04 1.64 1.04 3i28A1 LEU 313 HD13 -1.37 -0.02 -0.20 -0.04 0.93 -0.69 3i28A1 LEU 313 HD23 -0.43 -0.01 -0.02 -0.04 0.89 0.39 3i28A1 CYS 314 H -0.16 0.62 -0.17 -0.55 8.50 8.25 3i28A1 CYS 314 HA 0.00 0.02 0.41 -0.75 4.58 4.25 3i28A1 CYS 314 HB2 0.07 0.10 0.09 -0.04 2.97 3.20 3i28A1 CYS 314 HB3 0.35 0.00 -0.10 -0.04 2.97 3.19 3i28A1 LYS 315 H -0.13 0.50 -0.16 -0.55 8.42 8.07 3i28A1 LYS 315 HA -0.16 0.03 0.43 -0.75 4.32 3.87 3i28A1 LYS 315 HB2 -0.13 0.23 0.20 -0.04 1.87 2.13 3i28A1 LYS 315 HB3 -0.09 0.01 -0.01 -0.04 1.79 1.66 3i28A1 LYS 315 HG2 0.08 0.01 0.04 -0.04 1.46 1.55 3i28A1 LYS 315 HG3 -0.03 -0.04 -0.00 -0.04 1.46 1.35 3i28A1 LYS 315 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 3i28A1 LYS 315 HD3 -0.04 0.00 -0.07 -0.04 1.68 1.54 3i28A1 LYS 315 HE2 -0.11 0.00 0.13 -0.04 2.99 2.97 3i28A1 LYS 315 HE3 0.04 0.03 0.01 -0.04 2.99 3.03 3i28A1 GLU 316 H -0.10 0.52 -0.28 -0.55 8.60 8.19 3i28A1 GLU 316 HA -0.03 0.03 0.51 -0.75 4.29 4.05 3i28A1 GLU 316 HB2 -0.08 0.14 0.13 -0.04 2.09 2.24 3i28A1 GLU 316 HB3 -0.02 -0.08 -0.03 -0.04 1.99 1.82 3i28A1 GLU 316 HG2 -0.05 -0.06 -0.05 -0.04 2.34 2.15 3i28A1 GLU 316 HG3 -0.09 0.06 0.01 -0.04 2.34 2.28 3i28A1 MET 317 H -0.04 0.48 -0.19 -0.55 8.47 8.17 3i28A1 MET 317 HA 0.08 -0.00 0.50 -0.75 4.52 4.34 3i28A1 MET 317 HB2 -0.04 0.15 0.13 -0.04 2.15 2.35 3i28A1 MET 317 HB3 0.12 -0.02 -0.06 -0.04 2.03 2.03 3i28A1 MET 317 HG2 0.02 0.18 0.00 -0.04 2.63 2.79 3i28A1 MET 317 HG3 0.09 -0.05 -0.07 -0.04 2.56 2.49 3i28A1 MET 317 HE3 0.08 0.00 -0.07 -0.04 2.10 2.07 3i28A1 VAL 318 H -0.14 0.51 -0.15 -0.55 8.24 7.90 3i28A1 VAL 318 HA -0.05 0.07 0.52 -0.75 4.13 3.92 3i28A1 VAL 318 HB -0.26 0.12 0.17 -0.04 2.12 2.10 3i28A1 VAL 318 HG13 -0.11 -0.01 -0.12 -0.04 0.97 0.69 3i28A1 VAL 318 HG23 -0.92 0.05 0.01 -0.04 0.95 0.05 3i28A1 THR 319 H -0.03 0.57 -0.06 -0.55 8.28 8.20 3i28A1 THR 319 HA -0.01 -0.00 0.43 -0.75 4.39 4.06 3i28A1 THR 319 HB 0.03 0.07 0.17 -0.04 4.32 4.54 3i28A1 THR 319 HG23 0.02 0.04 0.00 -0.04 1.22 1.23 3i28A1 PHE 320 H 0.17 0.60 -0.24 -0.55 8.34 8.31 3i28A1 PHE 320 HA -0.02 -0.04 0.34 -0.75 4.62 4.14 3i28A1 PHE 320 HB2 -0.01 -0.01 0.08 -0.04 3.15 3.17 3i28A1 PHE 320 HB3 -0.01 0.21 0.15 -0.04 3.06 3.37 3i28A1 PHE 320 HD2 -0.04 0.03 -0.12 -0.04 7.28 7.10 3i28A1 PHE 320 HE2 -0.23 0.00 -0.19 -0.04 7.38 6.92 3i28A1 PHE 320 HZ -1.49 -0.03 -0.21 -0.04 7.32 5.55 3i28A1 LEU 321 H 0.15 0.52 -0.19 -0.55 8.37 8.30 3i28A1 LEU 321 HA -0.17 -0.04 0.38 -0.75 4.35 3.77 3i28A1 LEU 321 HB2 0.05 0.10 0.15 -0.04 1.64 1.89 3i28A1 LEU 321 HB3 0.01 0.18 -0.07 -0.04 1.64 1.73 3i28A1 LEU 321 HG 0.28 0.12 0.01 -0.04 1.64 2.01 3i28A1 LEU 321 HD13 0.28 -0.01 -0.11 -0.04 0.93 1.04 3i28A1 LEU 321 HD23 0.03 -0.03 -0.17 -0.04 0.89 0.67 3i28A1 ASP 322 H -0.02 0.63 -0.06 -0.55 8.40 8.40 3i28A1 ASP 322 HA -0.03 -0.00 0.39 -0.75 4.63 4.23 3i28A1 ASP 322 HB2 -0.02 0.16 0.22 -0.04 2.71 3.03 3i28A1 ASP 322 HB3 -0.02 -0.09 -0.00 -0.04 2.70 2.56 3i28A1 LYS 323 H -0.08 0.65 -0.13 -0.55 8.42 8.31 3i28A1 LYS 323 HA -0.05 -0.00 0.37 -0.75 4.32 3.88 3i28A1 LYS 323 HB2 -0.11 0.05 0.03 -0.04 1.87 1.80 3i28A1 LYS 323 HB3 -0.04 -0.09 0.06 -0.04 1.79 1.68 3i28A1 LYS 323 HG2 -0.02 0.12 0.07 -0.04 1.46 1.59 3i28A1 LYS 323 HG3 0.01 -0.03 -0.09 -0.04 1.46 1.30 3i28A1 LYS 323 HD2 0.00 -0.05 0.04 -0.04 1.69 1.64 3i28A1 LYS 323 HD3 -0.01 -0.06 -0.00 -0.04 1.68 1.57 3i28A1 LYS 323 HE2 0.01 -0.04 0.02 -0.04 2.99 2.93 3i28A1 LYS 323 HE3 0.02 0.25 0.11 -0.04 2.99 3.33 3i28A1 LEU 324 H -0.25 0.45 -0.25 -0.55 8.37 7.78 3i28A1 LEU 324 HA -0.14 0.05 0.64 -0.75 4.35 4.15 3i28A1 LEU 324 HB2 -0.47 0.18 0.09 -0.04 1.64 1.40 3i28A1 LEU 324 HB3 -0.26 -0.06 -0.04 -0.04 1.64 1.24 3i28A1 LEU 324 HG -0.47 -0.03 -0.09 -0.04 1.64 1.01 3i28A1 LEU 324 HD13 -1.13 -0.02 -0.14 -0.04 0.93 -0.39 3i28A1 LEU 324 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 3i28A1 GLY 325 H -0.10 0.38 -0.37 -0.55 8.43 7.80 3i28A1 GLY 325 HA2 -0.05 0.04 0.26 -0.51 4.01 3.75 3i28A1 GLY 325 HA3 -0.05 -0.00 0.39 -0.51 4.01 3.83 3i28A1 LEU 326 H -0.08 0.53 -0.04 -0.55 8.37 8.23 3i28A1 LEU 326 HA -0.04 0.09 0.80 -0.75 4.35 4.44 3i28A1 LEU 326 HB2 -0.07 -0.03 0.02 -0.04 1.64 1.51 3i28A1 LEU 326 HB3 -0.05 0.10 -0.05 -0.04 1.64 1.59 3i28A1 LEU 326 HG -0.14 0.02 -0.32 -0.04 1.64 1.15 3i28A1 LEU 326 HD13 -0.15 -0.02 -0.09 -0.04 0.93 0.63 3i28A1 LEU 326 HD23 -0.07 0.02 -0.11 -0.04 0.89 0.69 3i28A1 SER 327 H -0.01 0.13 0.13 -0.55 8.46 8.17 3i28A1 SER 327 HA 0.02 0.10 0.56 -0.75 4.49 4.41 3i28A1 SER 327 HB2 0.02 0.03 0.05 -0.04 3.95 4.00 3i28A1 SER 327 HB3 0.01 -0.03 0.06 -0.04 3.93 3.92 3i28A1 GLN 328 H 0.01 0.09 0.01 -0.55 8.47 8.04 3i28A1 GLN 328 HA 0.10 0.38 0.78 -0.75 4.36 4.87 3i28A1 GLN 328 HB2 0.03 -0.12 -0.10 -0.04 2.15 1.92 3i28A1 GLN 328 HB3 0.07 -0.04 -0.16 -0.04 2.02 1.85 3i28A1 GLN 328 HG2 0.07 0.31 -0.09 -0.04 2.40 2.64 3i28A1 GLN 328 HG3 0.04 -0.19 -0.39 -0.04 2.39 1.82 3i28A1 GLN 328 HE21 0.05 -0.04 -0.11 -0.04 6.97 6.82 3i28A1 GLN 328 HE22 0.06 0.45 -0.12 -0.04 7.69 8.04 3i28A1 ALA 329 H 0.18 0.62 0.34 -0.55 8.40 9.00 3i28A1 ALA 329 HA -0.07 0.16 0.43 -0.75 4.34 4.10 3i28A1 ALA 329 HB3 -0.36 -0.01 -0.08 -0.04 1.41 0.91 3i28A1 VAL 330 H -0.11 0.69 0.29 -0.55 8.24 8.56 3i28A1 VAL 330 HA 0.09 0.07 0.93 -0.75 4.13 4.46 3i28A1 VAL 330 HB -0.07 0.01 0.01 -0.04 2.12 2.04 3i28A1 VAL 330 HG13 -0.13 0.01 0.09 -0.04 0.97 0.90 3i28A1 VAL 330 HG23 0.09 -0.01 -0.33 -0.04 0.95 0.65 3i28A1 PHE 331 H 0.28 0.63 0.35 -0.55 8.34 9.05 3i28A1 PHE 331 HA -0.05 0.27 1.13 -0.75 4.62 5.21 3i28A1 PHE 331 HB2 -0.00 0.03 0.18 -0.04 3.15 3.32 3i28A1 PHE 331 HB3 -0.04 -0.07 -0.03 -0.04 3.06 2.88 3i28A1 PHE 331 HD2 0.01 0.03 -0.09 -0.04 7.28 7.19 3i28A1 PHE 331 HE2 0.02 0.05 -0.09 -0.04 7.38 7.31 3i28A1 PHE 331 HZ 0.04 0.04 -0.14 -0.04 7.32 7.21 3i28A1 ILE 332 H -0.12 0.66 0.22 -0.55 8.25 8.46 3i28A1 ILE 332 HA -0.08 0.32 1.04 -0.75 4.18 4.71 3i28A1 ILE 332 HB -0.33 -0.06 0.01 -0.04 1.89 1.48 3i28A1 ILE 332 HG12 0.09 0.03 -0.23 -0.04 1.49 1.34 3i28A1 ILE 332 HG13 -0.01 -0.02 -0.49 -0.04 1.21 0.65 3i28A1 ILE 332 HG23 -0.02 -0.03 -0.21 -0.04 0.93 0.63 3i28A1 ILE 332 HD13 -0.01 -0.00 -0.21 -0.04 0.88 0.62 3i28A1 GLY 333 H -0.06 0.68 0.38 -0.55 8.43 8.88 3i28A1 GLY 333 HA2 0.27 0.22 0.94 -0.51 4.01 4.93 3i28A1 GLY 333 HA3 0.09 0.14 -0.17 -0.51 4.01 3.56 3i28A1 HIS 334 H 0.40 0.63 0.22 -0.55 8.41 9.12 3i28A1 HIS 334 HA 0.05 0.27 0.97 -0.75 4.63 5.17 3i28A1 HIS 334 HB2 -0.04 0.05 -0.01 -0.04 3.26 3.23 3i28A1 HIS 334 HB3 -0.04 -0.04 0.08 -0.04 3.20 3.16 3i28A1 HIS 334 HD2 -0.19 0.04 0.02 -0.04 6.97 6.81 3i28A1 HIS 334 HE1 -0.42 0.02 -0.04 -0.04 7.75 7.26 3i28A1 ASP 335 H -0.35 0.44 0.27 -0.55 8.40 8.21 3i28A1 ASP 335 HA -0.24 0.13 0.39 -0.75 4.63 4.16 3i28A1 ASP 335 HB2 -0.82 0.08 -0.05 -0.04 2.71 1.88 3i28A1 ASP 335 HB3 -0.06 0.02 0.16 -0.04 2.70 2.78 3i28A1 TRP 336 H 0.20 0.03 0.29 -0.55 7.97 7.95 3i28A1 TRP 336 HA 0.13 0.09 0.51 -0.75 4.62 4.59 3i28A1 TRP 336 HB2 -0.13 -0.10 0.16 -0.04 3.23 3.12 3i28A1 TRP 336 HB3 0.00 0.11 -0.03 -0.04 3.23 3.27 3i28A1 TRP 336 HD1 0.04 -0.11 0.08 -0.04 7.22 7.19 3i28A1 TRP 336 HE1 -1.35 0.01 -0.03 -0.04 10.20 8.79 3i28A1 TRP 336 HE3 0.44 -0.06 0.04 -0.04 7.59 7.96 3i28A1 TRP 336 HZ2 -0.40 -0.02 -0.06 -0.04 7.44 6.91 3i28A1 TRP 336 HZ3 0.23 -0.04 -0.01 -0.04 7.13 7.27 3i28A1 TRP 336 HH2 0.07 -0.04 -0.01 -0.04 7.19 7.17 3i28A1 GLY 337 H 0.19 0.29 -0.19 -0.55 8.43 8.17 3i28A1 GLY 337 HA2 0.29 0.03 0.42 -0.51 4.01 4.24 3i28A1 GLY 337 HA3 0.21 0.29 0.12 -0.51 4.01 4.12 3i28A1 GLY 338 H 0.10 0.21 -0.98 -0.55 8.43 7.21 3i28A1 GLY 338 HA2 -0.08 0.05 0.31 -0.51 4.01 3.77 3i28A1 GLY 338 HA3 0.00 0.05 0.04 -0.51 4.01 3.60 3i28A1 MET 339 H 0.15 0.31 -0.23 -0.55 8.47 8.15 3i28A1 MET 339 HA 0.30 0.11 0.38 -0.75 4.52 4.56 3i28A1 MET 339 HB2 0.03 -0.00 0.05 -0.04 2.15 2.18 3i28A1 MET 339 HB3 0.37 0.10 0.10 -0.04 2.03 2.56 3i28A1 MET 339 HG2 0.48 -0.03 -0.07 -0.04 2.63 2.97 3i28A1 MET 339 HG3 0.23 -0.04 -0.15 -0.04 2.56 2.57 3i28A1 MET 339 HE3 0.10 -0.02 -0.00 -0.04 2.10 2.14 3i28A1 LEU 340 H 0.38 0.46 -0.24 -0.55 8.37 8.41 3i28A1 LEU 340 HA 0.44 -0.01 0.39 -0.75 4.35 4.41 3i28A1 LEU 340 HB2 0.54 0.02 0.06 -0.04 1.64 2.22 3i28A1 LEU 340 HB3 0.33 0.13 0.10 -0.04 1.64 2.16 3i28A1 LEU 340 HG 0.32 -0.02 -0.09 -0.04 1.64 1.81 3i28A1 LEU 340 HD13 0.12 -0.00 -0.37 -0.04 0.93 0.64 3i28A1 LEU 340 HD23 0.16 -0.01 -0.12 -0.04 0.89 0.87 3i28A1 VAL 341 H 0.06 0.45 -0.32 -0.55 8.24 7.89 3i28A1 VAL 341 HA -0.05 0.02 0.36 -0.75 4.13 3.72 3i28A1 VAL 341 HB -0.25 0.06 0.03 -0.04 2.12 1.91 3i28A1 VAL 341 HG13 -0.10 0.05 -0.10 -0.04 0.97 0.78 3i28A1 VAL 341 HG23 0.13 0.03 -0.18 -0.04 0.95 0.88 3i28A1 TRP 342 H -0.13 0.45 -0.26 -0.55 7.97 7.48 3i28A1 TRP 342 HA -0.08 0.05 0.45 -0.75 4.62 4.29 3i28A1 TRP 342 HB2 -0.17 0.09 0.05 -0.04 3.23 3.17 3i28A1 TRP 342 HB3 -0.24 -0.03 -0.06 -0.04 3.23 2.85 3i28A1 TRP 342 HD1 0.00 -0.05 -0.27 -0.04 7.22 6.87 3i28A1 TRP 342 HE1 0.02 0.41 -0.26 -0.04 10.20 10.32 3i28A1 TRP 342 HE3 -0.15 -0.00 -0.05 -0.04 7.59 7.35 3i28A1 TRP 342 HZ2 -0.01 -0.02 -0.03 -0.04 7.44 7.34 3i28A1 TRP 342 HZ3 -0.04 0.05 -0.12 -0.04 7.13 6.98 3i28A1 TRP 342 HH2 -0.04 -0.00 -0.23 -0.04 7.19 6.88 3i28A1 TYR 343 H 0.18 0.44 -0.26 -0.55 8.29 8.10 3i28A1 TYR 343 HA 0.25 0.05 0.40 -0.75 4.56 4.51 3i28A1 TYR 343 HB2 0.34 0.11 0.08 -0.04 3.06 3.55 3i28A1 TYR 343 HB3 0.35 -0.06 -0.05 -0.04 2.98 3.18 3i28A1 TYR 343 HD2 0.29 0.01 -0.08 -0.04 7.15 7.33 3i28A1 TYR 343 HE2 0.25 -0.02 -0.06 -0.04 6.85 6.98 3i28A1 MET 344 H 0.21 0.50 -0.17 -0.55 8.47 8.46 3i28A1 MET 344 HA 0.32 -0.02 0.44 -0.75 4.52 4.50 3i28A1 MET 344 HB2 -0.17 0.14 0.10 -0.04 2.15 2.19 3i28A1 MET 344 HB3 -0.30 0.02 -0.08 -0.04 2.03 1.63 3i28A1 MET 344 HG2 0.01 0.20 -0.02 -0.04 2.63 2.78 3i28A1 MET 344 HG3 -0.52 -0.04 -0.09 -0.04 2.56 1.86 3i28A1 MET 344 HE3 -0.51 0.00 -0.13 -0.04 2.10 1.42 3i28A1 ALA 345 H 0.10 0.53 -0.24 -0.55 8.40 8.25 3i28A1 ALA 345 HA 0.09 0.04 0.29 -0.75 4.34 4.01 3i28A1 ALA 345 HB3 0.14 0.03 0.04 -0.04 1.41 1.58 3i28A1 LEU 346 H 0.14 0.32 -0.34 -0.55 8.37 7.95 3i28A1 LEU 346 HA -0.09 0.07 0.36 -0.75 4.35 3.94 3i28A1 LEU 346 HB2 0.19 0.00 0.12 -0.04 1.64 1.92 3i28A1 LEU 346 HB3 -0.26 -0.04 -0.08 -0.04 1.64 1.21 3i28A1 LEU 346 HG -0.23 0.03 -0.08 -0.04 1.64 1.31 3i28A1 LEU 346 HD13 0.05 -0.03 -0.12 -0.04 0.93 0.79 3i28A1 LEU 346 HD23 -0.15 0.01 -0.13 -0.04 0.89 0.58 3i28A1 PHE 347 H 0.23 0.44 -0.12 -0.55 8.34 8.34 3i28A1 PHE 347 HA -0.23 0.17 0.91 -0.75 4.62 4.71 3i28A1 PHE 347 HB2 -0.05 0.09 0.03 -0.04 3.15 3.17 3i28A1 PHE 347 HB3 -0.51 -0.07 0.00 -0.04 3.06 2.44 3i28A1 PHE 347 HD2 -0.23 0.07 -0.02 -0.04 7.28 7.06 3i28A1 PHE 347 HE2 -0.65 -0.04 -0.07 -0.04 7.38 6.58 3i28A1 PHE 347 HZ -1.12 0.18 -0.09 -0.04 7.32 6.25 3i28A1 TYR 348 H 0.17 0.60 -0.05 -0.55 8.29 8.47 3i28A1 TYR 348 HA 0.09 0.12 0.83 -0.75 4.56 4.85 3i28A1 TYR 348 HB2 0.05 0.06 0.13 -0.04 3.06 3.26 3i28A1 TYR 348 HB3 0.07 -0.09 0.15 -0.04 2.98 3.07 3i28A1 TYR 348 HD2 0.14 -0.01 -0.04 -0.04 7.15 7.20 3i28A1 TYR 348 HE2 0.16 -0.06 -0.10 -0.04 6.85 6.81 3i28A1 PRO 349 HA 0.09 0.09 0.37 -0.51 4.44 4.48 3i28A1 PRO 349 HB2 0.05 -0.03 -0.02 -0.04 2.28 2.24 3i28A1 PRO 349 HB3 0.05 0.01 0.14 -0.04 2.02 2.18 3i28A1 PRO 349 HG2 -0.01 -0.03 0.02 -0.04 2.03 1.97 3i28A1 PRO 349 HG3 -0.01 0.28 0.06 -0.04 2.03 2.32 3i28A1 PRO 349 HD2 0.02 0.04 -0.10 -0.04 3.68 3.59 3i28A1 PRO 349 HD3 -0.02 0.05 -0.62 -0.04 3.65 3.02 3i28A1 GLU 350 H 0.09 0.09 -0.26 -0.55 8.60 7.98 3i28A1 GLU 350 HA 0.07 0.08 0.36 -0.75 4.29 4.05 3i28A1 GLU 350 HB2 0.10 -0.01 -0.02 -0.04 2.09 2.13 3i28A1 GLU 350 HB3 0.07 0.01 0.03 -0.04 1.99 2.05 3i28A1 GLU 350 HG2 0.05 -0.02 0.01 -0.04 2.34 2.34 3i28A1 GLU 350 HG3 0.05 0.01 0.01 -0.04 2.34 2.37 3i28A1 ARG 351 H 0.15 0.36 -0.35 -0.55 8.46 8.07 3i28A1 ARG 351 HA 0.10 0.37 0.78 -0.75 4.34 4.84 3i28A1 ARG 351 HB2 0.13 0.09 0.05 -0.04 1.90 2.13 3i28A1 ARG 351 HB3 0.13 -0.07 0.10 -0.04 1.80 1.91 3i28A1 ARG 351 HG2 0.15 -0.12 -0.04 -0.04 1.67 1.61 3i28A1 ARG 351 HG3 0.06 -0.08 0.02 -0.04 1.67 1.62 3i28A1 ARG 351 HD2 0.07 0.23 0.07 -0.04 3.22 3.55 3i28A1 ARG 351 HD3 0.08 -0.00 -0.10 -0.04 3.22 3.15 3i28A1 VAL 352 H 0.13 0.42 -0.28 -0.55 8.24 7.96 3i28A1 VAL 352 HA 0.30 0.21 0.96 -0.75 4.13 4.85 3i28A1 VAL 352 HB 0.12 0.05 0.07 -0.04 2.12 2.33 3i28A1 VAL 352 HG13 0.22 -0.04 -0.19 -0.04 0.97 0.91 3i28A1 VAL 352 HG23 -0.00 0.01 -0.32 -0.04 0.95 0.61 3i28A1 ARG 353 H 0.14 0.46 0.07 -0.55 8.46 8.59 3i28A1 ARG 353 HA 0.06 0.11 0.41 -0.75 4.34 4.16 3i28A1 ARG 353 HB2 0.03 -0.04 -0.14 -0.04 1.90 1.71 3i28A1 ARG 353 HB3 0.02 -0.08 -0.20 -0.04 1.80 1.49 3i28A1 ARG 353 HG2 -0.04 -0.01 -0.16 -0.04 1.67 1.41 3i28A1 ARG 353 HG3 -0.00 0.04 0.06 -0.04 1.67 1.73 3i28A1 ARG 353 HD2 -0.02 -0.07 -0.12 -0.04 3.22 2.97 3i28A1 ARG 353 HD3 -0.02 0.13 -0.08 -0.04 3.22 3.21 3i28A1 ALA 354 H 0.14 0.18 0.12 -0.55 8.40 8.30 3i28A1 ALA 354 HA 0.19 0.25 0.41 -0.75 4.34 4.44 3i28A1 ALA 354 HB3 0.02 0.03 -0.14 -0.04 1.41 1.28 3i28A1 VAL 355 H 0.41 0.65 0.25 -0.55 8.24 9.00 3i28A1 VAL 355 HA 0.15 0.30 1.12 -0.75 4.13 4.95 3i28A1 VAL 355 HB 0.09 0.01 -0.16 -0.04 2.12 2.01 3i28A1 VAL 355 HG13 0.18 0.01 -0.02 -0.04 0.97 1.10 3i28A1 VAL 355 HG23 -0.40 -0.01 -0.21 -0.04 0.95 0.29 3i28A1 ALA 356 H -0.17 0.65 0.42 -0.55 8.40 8.76 3i28A1 ALA 356 HA -0.51 0.28 0.88 -0.75 4.34 4.24 3i28A1 ALA 356 HB3 -0.84 -0.02 -0.08 -0.04 1.41 0.44 3i28A1 SER 357 H -0.28 0.59 0.34 -0.55 8.46 8.56 3i28A1 SER 357 HA -0.16 0.23 1.12 -0.75 4.49 4.93 3i28A1 SER 357 HB2 -0.85 0.03 -0.03 -0.04 3.95 3.06 3i28A1 SER 357 HB3 0.19 0.03 0.10 -0.04 3.93 4.20 3i28A1 LEU 358 H 0.09 0.75 0.42 -0.55 8.37 9.08 3i28A1 LEU 358 HA 0.04 0.18 0.94 -0.75 4.35 4.75 3i28A1 LEU 358 HB2 0.24 -0.13 0.26 -0.04 1.64 1.97 3i28A1 LEU 358 HB3 0.08 -0.02 0.05 -0.04 1.64 1.71 3i28A1 LEU 358 HG 0.20 0.10 -0.11 -0.04 1.64 1.79 3i28A1 LEU 358 HD13 0.09 -0.02 -0.13 -0.04 0.93 0.83 3i28A1 LEU 358 HD23 0.03 0.02 -0.15 -0.04 0.89 0.76 3i28A1 ASN 359 H 0.04 0.91 0.25 -0.55 8.53 9.18 3i28A1 ASN 359 HA 0.02 0.03 0.47 -0.75 4.76 4.52 3i28A1 ASN 359 HB2 -0.10 0.02 0.17 -0.04 2.88 2.92 3i28A1 ASN 359 HB3 -0.03 0.00 0.09 -0.04 2.79 2.82 3i28A1 ASN 359 HD21 -0.13 0.07 0.04 -0.04 7.03 6.97 3i28A1 ASN 359 HD22 -0.08 -0.06 0.08 -0.04 7.74 7.64 3i28A1 THR 360 H 0.04 0.33 -0.29 -0.55 8.28 7.82 3i28A1 THR 360 HA 0.04 0.10 0.45 -0.75 4.39 4.23 3i28A1 THR 360 HB 0.14 -0.07 -0.06 -0.04 4.32 4.29 3i28A1 THR 360 HG23 0.04 0.05 -0.15 -0.04 1.22 1.12 3i28A1 PRO 361 HA 0.09 0.06 0.36 -0.51 4.44 4.44 3i28A1 PRO 361 HB2 -0.07 0.16 -0.22 -0.04 2.28 2.11 3i28A1 PRO 361 HB3 0.01 -0.02 -0.20 -0.04 2.02 1.76 3i28A1 PRO 361 HG2 -0.04 -0.01 -0.15 -0.04 2.03 1.80 3i28A1 PRO 361 HG3 0.01 0.01 -0.11 -0.04 2.03 1.90 3i28A1 PRO 361 HD2 0.02 -0.02 0.17 -0.04 3.68 3.81 3i28A1 PRO 361 HD3 0.04 0.31 0.21 -0.04 3.65 4.17 3i28A1 PHE 362 H -0.37 0.14 0.07 -0.55 8.34 7.62 3i28A1 PHE 362 HA -0.57 0.13 0.84 -0.75 4.62 4.26 3i28A1 PHE 362 HB2 -2.10 0.01 0.01 -0.04 3.15 1.03 3i28A1 PHE 362 HB3 -0.92 -0.02 0.12 -0.04 3.06 2.21 3i28A1 PHE 362 HD2 -0.46 -0.03 -0.09 -0.04 7.28 6.66 3i28A1 PHE 362 HE2 -0.64 0.01 -0.15 -0.04 7.38 6.56 3i28A1 PHE 362 HZ -0.57 0.04 -0.15 -0.04 7.32 6.60 3i28A1 ILE 363 H -0.57 0.21 -0.06 -0.55 8.25 7.28 3i28A1 ILE 363 HA -0.58 0.23 0.87 -0.75 4.18 3.94 3i28A1 ILE 363 HB -0.22 -0.07 0.04 -0.04 1.89 1.60 3i28A1 ILE 363 HG12 -0.18 -0.04 -0.41 -0.04 1.49 0.83 3i28A1 ILE 363 HG13 -0.07 -0.05 -0.10 -0.04 1.21 0.94 3i28A1 ILE 363 HG23 -0.15 0.05 -0.11 -0.04 0.93 0.68 3i28A1 ILE 363 HD13 -0.12 0.05 -0.15 -0.04 0.88 0.63 3i28A1 PRO 364 HA -0.84 0.02 0.38 -0.51 4.44 3.48 3i28A1 PRO 364 HB2 -0.50 0.14 -0.08 -0.04 2.28 1.80 3i28A1 PRO 364 HB3 -2.23 0.08 0.03 -0.04 2.02 -0.14 3i28A1 PRO 364 HG2 -0.23 -0.02 -0.02 -0.04 2.03 1.72 3i28A1 PRO 364 HG3 -0.22 0.06 -0.00 -0.04 2.03 1.83 3i28A1 PRO 364 HD2 -0.57 0.08 0.17 -0.04 3.68 3.31 3i28A1 PRO 364 HD3 -1.58 0.16 -0.04 -0.04 3.65 2.15 3i28A1 ALA 365 H -0.18 0.11 0.07 -0.55 8.40 7.84 3i28A1 ALA 365 HA 0.11 0.01 0.41 -0.75 4.34 4.12 3i28A1 ALA 365 HB3 -0.06 0.00 -0.04 -0.04 1.41 1.27 3i28A1 ASN 366 H 0.28 0.11 0.10 -0.55 8.53 8.48 3i28A1 ASN 366 HA 0.14 0.25 0.84 -0.75 4.76 5.24 3i28A1 ASN 366 HB2 0.09 0.10 0.04 -0.04 2.88 3.07 3i28A1 ASN 366 HB3 0.16 -0.01 0.16 -0.04 2.79 3.06 3i28A1 ASN 366 HD21 0.05 0.01 -0.11 -0.04 7.03 6.94 3i28A1 ASN 366 HD22 0.05 0.03 -0.05 -0.04 7.74 7.72 3i28A1 PRO 367 HA 0.28 0.06 0.26 -0.51 4.44 4.53 3i28A1 PRO 367 HB2 0.08 0.01 0.01 -0.04 2.28 2.33 3i28A1 PRO 367 HB3 -0.02 0.06 0.07 -0.04 2.02 2.08 3i28A1 PRO 367 HG2 0.10 -0.02 -0.00 -0.04 2.03 2.07 3i28A1 PRO 367 HG3 0.06 0.09 0.04 -0.04 2.03 2.19 3i28A1 PRO 367 HD2 0.12 0.09 0.24 -0.04 3.68 4.08 3i28A1 PRO 367 HD3 0.07 0.33 0.07 -0.04 3.65 4.08 3i28A1 ASN 368 H 0.20 0.06 -0.63 -0.55 8.53 7.61 3i28A1 ASN 368 HA 0.15 0.19 0.75 -0.75 4.76 5.10 3i28A1 ASN 368 HB2 0.08 0.01 -0.02 -0.04 2.88 2.90 3i28A1 ASN 368 HB3 0.07 -0.01 0.13 -0.04 2.79 2.93 3i28A1 ASN 368 HD21 0.06 0.03 -0.05 -0.04 7.03 7.03 3i28A1 ASN 368 HD22 0.06 0.01 -0.04 -0.04 7.74 7.74 3i28A1 MET 369 H 0.21 0.57 -0.22 -0.55 8.47 8.48 3i28A1 MET 369 HA -0.05 0.06 0.71 -0.75 4.52 4.49 3i28A1 MET 369 HB2 0.03 -0.00 -0.03 -0.04 2.15 2.11 3i28A1 MET 369 HB3 -0.05 -0.01 -0.06 -0.04 2.03 1.87 3i28A1 MET 369 HG2 0.02 0.19 -0.45 -0.04 2.63 2.35 3i28A1 MET 369 HG3 0.02 -0.01 -0.13 -0.04 2.56 2.40 3i28A1 MET 369 HE3 -0.01 -0.00 0.10 -0.04 2.10 2.15 3i28A1 SER 370 H -0.21 0.11 0.11 -0.55 8.46 7.92 3i28A1 SER 370 HA -1.01 0.21 0.60 -0.75 4.49 3.54 3i28A1 SER 370 HB2 -0.21 -0.06 0.16 -0.04 3.95 3.80 3i28A1 SER 370 HB3 -0.30 -0.11 0.09 -0.04 3.93 3.57 3i28A1 PRO 371 HA -0.11 0.15 0.40 -0.51 4.44 4.37 3i28A1 PRO 371 HB2 -0.04 -0.07 -0.06 -0.04 2.28 2.07 3i28A1 PRO 371 HB3 0.04 0.11 0.06 -0.04 2.02 2.19 3i28A1 PRO 371 HG2 -0.03 0.03 -0.19 -0.04 2.03 1.80 3i28A1 PRO 371 HG3 -0.22 0.13 0.10 -0.04 2.03 1.99 3i28A1 PRO 371 HD2 -0.50 0.00 0.19 -0.04 3.68 3.34 3i28A1 PRO 371 HD3 -1.64 0.28 0.27 -0.04 3.65 2.52 3i28A1 LEU 372 H -0.14 0.10 -0.22 -0.55 8.37 7.56 3i28A1 LEU 372 HA -0.02 0.10 0.38 -0.75 4.35 4.06 3i28A1 LEU 372 HB2 -0.05 -0.01 0.07 -0.04 1.64 1.61 3i28A1 LEU 372 HB3 -0.08 -0.03 0.02 -0.04 1.64 1.52 3i28A1 LEU 372 HG -0.03 0.02 -0.16 -0.04 1.64 1.43 3i28A1 LEU 372 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 3i28A1 LEU 372 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 3i28A1 GLU 373 H -0.11 0.07 -0.26 -0.55 8.60 7.75 3i28A1 GLU 373 HA -0.04 0.04 0.40 -0.75 4.29 3.93 3i28A1 GLU 373 HB2 -0.07 0.13 0.05 -0.04 2.09 2.15 3i28A1 GLU 373 HB3 -0.05 0.03 0.06 -0.04 1.99 1.98 3i28A1 GLU 373 HG2 -0.07 0.01 0.05 -0.04 2.34 2.29 3i28A1 GLU 373 HG3 -0.13 -0.12 0.12 -0.04 2.34 2.16 3i28A1 SER 374 H -0.06 0.40 -0.21 -0.55 8.46 8.04 3i28A1 SER 374 HA -0.01 0.04 0.32 -0.75 4.49 4.08 3i28A1 SER 374 HB2 0.02 0.08 0.06 -0.04 3.95 4.08 3i28A1 SER 374 HB3 0.03 0.02 -0.01 -0.04 3.93 3.93 3i28A1 ILE 375 H 0.02 0.41 -0.28 -0.55 8.25 7.86 3i28A1 ILE 375 HA 0.24 0.05 0.40 -0.75 4.18 4.12 3i28A1 ILE 375 HB 0.03 0.07 0.11 -0.04 1.89 2.06 3i28A1 ILE 375 HG12 0.06 0.35 0.06 -0.04 1.49 1.92 3i28A1 ILE 375 HG13 0.05 -0.09 -0.04 -0.04 1.21 1.09 3i28A1 ILE 375 HG23 0.05 -0.04 -0.09 -0.04 0.93 0.81 3i28A1 ILE 375 HD13 0.10 -0.01 -0.04 -0.04 0.88 0.89 3i28A1 LYS 376 H 0.00 0.45 -0.13 -0.55 8.42 8.19 3i28A1 LYS 376 HA -0.00 -0.04 0.44 -0.75 4.32 3.96 3i28A1 LYS 376 HB2 -0.02 0.19 0.15 -0.04 1.87 2.15 3i28A1 LYS 376 HB3 -0.01 -0.08 0.04 -0.04 1.79 1.69 3i28A1 LYS 376 HG2 -0.01 0.05 0.08 -0.04 1.46 1.53 3i28A1 LYS 376 HG3 -0.02 -0.07 -0.01 -0.04 1.46 1.31 3i28A1 LYS 376 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.63 3i28A1 LYS 376 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.62 3i28A1 LYS 376 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3i28A1 LYS 376 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3i28A1 ALA 377 H -0.02 0.39 -0.36 -0.55 8.40 7.87 3i28A1 ALA 377 HA -0.04 -0.01 0.32 -0.75 4.34 3.85 3i28A1 ALA 377 HB3 -0.04 0.01 0.14 -0.04 1.41 1.48 3i28A1 ASN 378 H -0.06 0.55 -0.71 -0.55 8.53 7.77 3i28A1 ASN 378 HA -0.15 0.05 0.53 -0.75 4.76 4.43 3i28A1 ASN 378 HB2 -0.35 0.23 -0.13 -0.04 2.88 2.60 3i28A1 ASN 378 HB3 -0.49 0.04 0.02 -0.04 2.79 2.32 3i28A1 ASN 378 HD21 -0.76 0.00 0.01 -0.04 7.03 6.24 3i28A1 ASN 378 HD22 -1.22 0.07 -0.01 -0.04 7.74 6.53 3i28A1 PRO 379 HA 0.00 0.06 0.47 -0.51 4.44 4.46 3i28A1 PRO 379 HB2 -0.06 0.02 0.11 -0.04 2.28 2.31 3i28A1 PRO 379 HB3 -0.05 0.01 0.13 -0.04 2.02 2.07 3i28A1 PRO 379 HG2 -0.07 0.07 0.11 -0.04 2.03 2.09 3i28A1 PRO 379 HG3 -0.05 0.07 0.12 -0.04 2.03 2.12 3i28A1 PRO 379 HD2 -0.10 0.13 0.21 -0.04 3.68 3.88 3i28A1 PRO 379 HD3 -0.08 0.22 0.12 -0.04 3.65 3.87 3i28A1 VAL 380 H -0.03 0.20 -0.14 -0.55 8.24 7.72 3i28A1 VAL 380 HA 0.18 0.01 0.26 -0.75 4.13 3.83 3i28A1 VAL 380 HB 0.20 -0.01 0.17 -0.04 2.12 2.44 3i28A1 VAL 380 HG13 0.04 0.02 0.08 -0.04 0.97 1.07 3i28A1 VAL 380 HG23 0.12 0.02 -0.06 -0.04 0.95 0.98 3i28A1 PHE 381 H 0.15 0.52 -0.51 -0.55 8.34 7.94 3i28A1 PHE 381 HA -0.16 0.09 0.79 -0.75 4.62 4.59 3i28A1 PHE 381 HB2 -0.06 0.46 0.18 -0.04 3.15 3.69 3i28A1 PHE 381 HB3 -0.14 -0.12 0.18 -0.04 3.06 2.94 3i28A1 PHE 381 HD2 -0.00 -0.01 -0.24 -0.04 7.28 6.98 3i28A1 PHE 381 HE2 -0.00 0.05 -0.06 -0.04 7.38 7.33 3i28A1 PHE 381 HZ -0.03 0.01 -0.03 -0.04 7.32 7.24 3i28A1 ASP 382 H 0.11 0.45 -0.07 -0.55 8.40 8.34 3i28A1 ASP 382 HA -0.03 0.09 0.32 -0.75 4.63 4.25 3i28A1 ASP 382 HB2 0.04 0.20 0.35 -0.04 2.71 3.25 3i28A1 ASP 382 HB3 0.05 0.14 0.34 -0.04 2.70 3.19 3i28A1 TYR 383 H 0.10 0.39 -0.11 -0.55 8.29 8.12 3i28A1 TYR 383 HA -0.25 -0.06 0.40 -0.75 4.56 3.89 3i28A1 TYR 383 HB2 -0.51 -0.01 0.05 -0.04 3.06 2.55 3i28A1 TYR 383 HB3 -0.22 0.04 0.12 -0.04 2.98 2.88 3i28A1 TYR 383 HD2 -0.55 0.06 -0.08 -0.04 7.15 6.53 3i28A1 TYR 383 HE2 0.08 0.11 0.05 -0.04 6.85 7.04 3i28A1 GLN 384 H -0.82 0.54 -0.35 -0.55 8.47 7.30 3i28A1 GLN 384 HA -0.66 0.05 0.38 -0.75 4.36 3.37 3i28A1 GLN 384 HB2 -0.27 0.12 0.10 -0.04 2.15 2.06 3i28A1 GLN 384 HB3 -0.08 -0.01 0.07 -0.04 2.02 1.97 3i28A1 GLN 384 HG2 -0.51 -0.05 0.00 -0.04 2.40 1.80 3i28A1 GLN 384 HG3 -1.28 0.02 0.08 -0.04 2.39 1.17 3i28A1 GLN 384 HE21 -1.30 0.02 0.00 -0.04 6.97 5.65 3i28A1 GLN 384 HE22 -0.93 -0.02 0.03 -0.04 7.69 6.73 3i28A1 LEU 385 H -0.17 0.34 -0.12 -0.55 8.37 7.88 3i28A1 LEU 385 HA -0.03 0.07 0.51 -0.75 4.35 4.16 3i28A1 LEU 385 HB2 -0.02 0.02 0.11 -0.04 1.64 1.71 3i28A1 LEU 385 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.63 3i28A1 LEU 385 HG -0.05 0.06 0.05 -0.04 1.64 1.66 3i28A1 LEU 385 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 3i28A1 LEU 385 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.79 3i28A1 TYR 386 H -0.01 0.26 -0.15 -0.55 8.29 7.84 3i28A1 TYR 386 HA -0.03 0.03 0.40 -0.75 4.56 4.20 3i28A1 TYR 386 HB2 -0.10 -0.13 -0.01 -0.04 3.06 2.79 3i28A1 TYR 386 HB3 -0.24 0.25 0.11 -0.04 2.98 3.06 3i28A1 TYR 386 HD2 0.00 0.05 -0.09 -0.04 7.15 7.07 3i28A1 TYR 386 HE2 0.01 0.06 -0.12 -0.04 6.85 6.76 3i28A1 PHE 387 H -0.12 0.33 -0.45 -0.55 8.34 7.54 3i28A1 PHE 387 HA -0.29 -0.08 0.32 -0.75 4.62 3.82 3i28A1 PHE 387 HB2 -0.31 0.20 0.10 -0.04 3.15 3.10 3i28A1 PHE 387 HB3 -0.30 -0.01 0.03 -0.04 3.06 2.74 3i28A1 PHE 387 HD2 -1.12 -0.03 -0.11 -0.04 7.28 5.97 3i28A1 PHE 387 HE2 -0.09 -0.05 -0.07 -0.04 7.38 7.13 3i28A1 PHE 387 HZ 0.12 -0.01 -0.07 -0.04 7.32 7.33 3i28A1 GLN 388 H 0.01 0.42 -0.48 -0.55 8.47 7.88 3i28A1 GLN 388 HA 0.05 0.03 0.21 -0.75 4.36 3.89 3i28A1 GLN 388 HB2 0.00 0.07 0.17 -0.04 2.15 2.36 3i28A1 GLN 388 HB3 0.02 -0.09 0.02 -0.04 2.02 1.93 3i28A1 GLN 388 HG2 0.02 0.18 0.22 -0.04 2.40 2.77 3i28A1 GLN 388 HG3 0.02 -0.12 0.07 -0.04 2.39 2.32 3i28A1 GLN 388 HE21 0.18 0.35 0.05 -0.04 6.97 7.51 3i28A1 GLN 388 HE22 0.09 0.30 0.01 -0.04 7.69 8.05 3i28A1 GLU 389 H -0.04 0.17 -0.06 -0.55 8.60 8.12 3i28A1 GLU 389 HA -0.02 0.10 0.47 -0.75 4.29 4.09 3i28A1 GLU 389 HB2 -0.02 -0.02 0.09 -0.04 2.09 2.10 3i28A1 GLU 389 HB3 -0.05 -0.00 0.15 -0.04 1.99 2.04 3i28A1 GLU 389 HG2 -0.03 -0.04 -0.02 -0.04 2.34 2.21 3i28A1 GLU 389 HG3 -0.04 0.02 -0.39 -0.04 2.34 1.89 3i28A1 PRO 390 HA -0.04 0.02 0.33 -0.51 4.44 4.24 3i28A1 PRO 390 HB2 -0.01 -0.01 0.12 -0.04 2.28 2.34 3i28A1 PRO 390 HB3 -0.01 0.04 0.12 -0.04 2.02 2.12 3i28A1 PRO 390 HG2 -0.00 -0.01 0.15 -0.04 2.03 2.12 3i28A1 PRO 390 HG3 -0.01 0.10 0.18 -0.04 2.03 2.26 3i28A1 PRO 390 HD2 -0.01 0.03 0.23 -0.04 3.68 3.89 3i28A1 PRO 390 HD3 -0.01 0.26 0.38 -0.04 3.65 4.24 3i28A1 GLY 391 H -0.05 0.09 0.14 -0.55 8.43 8.07 3i28A1 GLY 391 HA2 -0.02 -0.02 0.36 -0.51 4.01 3.82 3i28A1 GLY 391 HA3 -0.02 0.26 0.69 -0.51 4.01 4.42 3i28A1 VAL 392 H -0.08 0.48 -0.27 -0.55 8.24 7.81 3i28A1 VAL 392 HA -0.06 0.08 0.39 -0.75 4.13 3.79 3i28A1 VAL 392 HB -0.29 0.08 0.16 -0.04 2.12 2.03 3i28A1 VAL 392 HG13 -0.10 -0.01 -0.07 -0.04 0.97 0.75 3i28A1 VAL 392 HG23 -0.06 0.03 0.00 -0.04 0.95 0.88 3i28A1 ALA 393 H -0.27 0.29 -0.02 -0.55 8.40 7.85 3i28A1 ALA 393 HA -0.13 0.05 0.40 -0.75 4.34 3.90 3i28A1 ALA 393 HB3 -0.23 0.04 -0.01 -0.04 1.41 1.17 3i28A1 GLU 394 H -0.08 0.05 -0.42 -0.55 8.60 7.60 3i28A1 GLU 394 HA -0.02 0.03 0.30 -0.75 4.29 3.84 3i28A1 GLU 394 HB2 -0.01 0.06 0.08 -0.04 2.09 2.17 3i28A1 GLU 394 HB3 0.04 0.04 -0.05 -0.04 1.99 1.97 3i28A1 GLU 394 HG2 0.05 0.02 -0.05 -0.04 2.34 2.31 3i28A1 GLU 394 HG3 0.08 0.01 -0.23 -0.04 2.34 2.15 3i28A1 ALA 395 H -0.03 0.51 -0.22 -0.55 8.40 8.11 3i28A1 ALA 395 HA -0.00 0.03 0.39 -0.75 4.34 4.00 3i28A1 ALA 395 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 3i28A1 GLU 396 H -0.01 0.31 -0.14 -0.55 8.60 8.22 3i28A1 GLU 396 HA 0.04 0.10 0.53 -0.75 4.29 4.21 3i28A1 GLU 396 HB2 0.10 0.06 0.12 -0.04 2.09 2.32 3i28A1 GLU 396 HB3 0.06 0.01 0.13 -0.04 1.99 2.16 3i28A1 GLU 396 HG2 0.16 0.05 -0.13 -0.04 2.34 2.38 3i28A1 GLU 396 HG3 0.12 0.07 0.06 -0.04 2.34 2.55 3i28A1 LEU 397 H -0.15 0.58 -0.09 -0.55 8.37 8.16 3i28A1 LEU 397 HA -0.13 0.07 0.51 -0.75 4.35 4.05 3i28A1 LEU 397 HB2 -0.82 0.04 0.07 -0.04 1.64 0.89 3i28A1 LEU 397 HB3 -1.78 -0.02 0.01 -0.04 1.64 -0.19 3i28A1 LEU 397 HG -0.21 -0.02 0.02 -0.04 1.64 1.40 3i28A1 LEU 397 HD13 -0.28 -0.02 -0.09 -0.04 0.93 0.50 3i28A1 LEU 397 HD23 -0.17 -0.00 -0.03 -0.04 0.89 0.65 3i28A1 GLU 398 H -0.11 0.50 -0.16 -0.55 8.60 8.29 3i28A1 GLU 398 HA 0.06 0.07 0.55 -0.75 4.29 4.21 3i28A1 GLU 398 HB2 0.04 0.12 0.10 -0.04 2.09 2.31 3i28A1 GLU 398 HB3 0.08 -0.01 0.05 -0.04 1.99 2.07 3i28A1 GLU 398 HG2 0.31 0.01 0.06 -0.04 2.34 2.69 3i28A1 GLU 398 HG3 0.25 -0.05 0.04 -0.04 2.34 2.54 3i28A1 GLN 399 H -0.03 0.27 -0.35 -0.55 8.47 7.82 3i28A1 GLN 399 HA -0.00 0.01 0.31 -0.75 4.36 3.93 3i28A1 GLN 399 HB2 0.00 0.17 0.18 -0.04 2.15 2.46 3i28A1 GLN 399 HB3 -0.01 0.02 0.11 -0.04 2.02 2.09 3i28A1 GLN 399 HG2 -0.00 -0.02 -0.02 -0.04 2.40 2.31 3i28A1 GLN 399 HG3 -0.01 -0.02 -0.18 -0.04 2.39 2.13 3i28A1 GLN 399 HE21 0.00 -0.03 0.02 -0.04 6.97 6.92 3i28A1 GLN 399 HE22 -0.00 -0.02 0.00 -0.04 7.69 7.63 3i28A1 ASN 400 H -0.08 0.25 -0.27 -0.55 8.53 7.88 3i28A1 ASN 400 HA -0.04 0.14 0.80 -0.75 4.76 4.91 3i28A1 ASN 400 HB2 -0.06 0.09 -0.10 -0.04 2.88 2.77 3i28A1 ASN 400 HB3 -0.13 0.02 0.15 -0.04 2.79 2.79 3i28A1 ASN 400 HD21 -0.07 0.03 0.03 -0.04 7.03 6.99 3i28A1 ASN 400 HD22 -0.07 0.04 0.03 -0.04 7.74 7.70 3i28A1 LEU 401 H -0.00 0.25 0.05 -0.55 8.37 8.11 3i28A1 LEU 401 HA -0.09 0.20 0.29 -0.75 4.35 4.00 3i28A1 LEU 401 HB2 0.09 -0.04 0.14 -0.04 1.64 1.79 3i28A1 LEU 401 HB3 0.25 -0.01 0.02 -0.04 1.64 1.85 3i28A1 LEU 401 HG 0.09 0.11 0.02 -0.04 1.64 1.82 3i28A1 LEU 401 HD13 0.17 0.03 -0.04 -0.04 0.93 1.05 3i28A1 LEU 401 HD23 0.27 0.03 0.01 -0.04 0.89 1.16 3i28A1 SER 402 H 0.00 0.12 -0.02 -0.55 8.46 8.01 3i28A1 SER 402 HA 0.05 0.05 0.40 -0.75 4.49 4.24 3i28A1 SER 402 HB2 0.01 0.01 0.08 -0.04 3.95 4.00 3i28A1 SER 402 HB3 -0.03 -0.01 0.06 -0.04 3.93 3.92 3i28A1 ARG 403 H -0.13 0.06 -0.35 -0.55 8.46 7.49 3i28A1 ARG 403 HA -0.20 0.08 0.44 -0.75 4.34 3.91 3i28A1 ARG 403 HB2 -0.17 0.05 0.13 -0.04 1.90 1.87 3i28A1 ARG 403 HB3 -0.27 0.12 0.13 -0.04 1.80 1.73 3i28A1 ARG 403 HG2 -0.54 -0.09 -0.23 -0.04 1.67 0.77 3i28A1 ARG 403 HG3 -0.24 0.16 -0.00 -0.04 1.67 1.55 3i28A1 ARG 403 HD2 -0.18 -0.04 0.05 -0.04 3.22 3.01 3i28A1 ARG 403 HD3 -0.38 -0.05 -0.04 -0.04 3.22 2.70 3i28A1 THR 404 H -0.35 0.53 -0.04 -0.55 8.28 7.87 3i28A1 THR 404 HA -0.81 -0.02 0.39 -0.75 4.39 3.20 3i28A1 THR 404 HB -0.60 0.11 0.24 -0.04 4.32 4.02 3i28A1 THR 404 HG23 -0.71 -0.04 -0.09 -0.04 1.22 0.34 3i28A1 PHE 405 H -0.32 0.52 -0.12 -0.55 8.34 7.87 3i28A1 PHE 405 HA -0.81 -0.00 0.38 -0.75 4.62 3.43 3i28A1 PHE 405 HB2 -0.32 0.07 0.10 -0.04 3.15 2.97 3i28A1 PHE 405 HB3 -0.76 -0.07 0.04 -0.04 3.06 2.23 3i28A1 PHE 405 HD2 -0.81 0.01 -0.03 -0.04 7.28 6.41 3i28A1 PHE 405 HE2 -0.33 0.13 -0.01 -0.04 7.38 7.12 3i28A1 PHE 405 HZ -2.21 -0.00 -0.03 -0.04 7.32 5.03 3i28A1 LYS 406 H -0.16 0.58 -0.06 -0.55 8.42 8.23 3i28A1 LYS 406 HA -0.11 -0.01 0.57 -0.75 4.32 4.02 3i28A1 LYS 406 HB2 -0.12 0.12 0.11 -0.04 1.87 1.94 3i28A1 LYS 406 HB3 -0.08 0.07 -0.09 -0.04 1.79 1.64 3i28A1 LYS 406 HG2 -0.04 -0.09 -0.01 -0.04 1.46 1.28 3i28A1 LYS 406 HG3 -0.05 -0.08 0.02 -0.04 1.46 1.32 3i28A1 LYS 406 HD2 -0.06 -0.01 -0.13 -0.04 1.69 1.46 3i28A1 LYS 406 HD3 -0.05 0.21 -0.18 -0.04 1.68 1.62 3i28A1 LYS 406 HE2 -0.01 -0.07 -0.06 -0.04 2.99 2.80 3i28A1 LYS 406 HE3 -0.01 -0.07 -0.03 -0.04 2.99 2.83 3i28A1 SER 407 H -0.27 0.52 -0.32 -0.55 8.46 7.84 3i28A1 SER 407 HA -0.07 0.09 0.49 -0.75 4.49 4.25 3i28A1 SER 407 HB2 -0.27 0.06 0.06 -0.04 3.95 3.76 3i28A1 SER 407 HB3 -0.00 -0.14 -0.04 -0.04 3.93 3.71 3i28A1 LEU 408 H -0.26 0.35 -0.09 -0.55 8.37 7.83 3i28A1 LEU 408 HA 0.16 -0.00 0.52 -0.75 4.35 4.27 3i28A1 LEU 408 HB2 -0.61 0.02 0.18 -0.04 1.64 1.19 3i28A1 LEU 408 HB3 0.01 -0.10 0.01 -0.04 1.64 1.52 3i28A1 LEU 408 HG -0.02 0.23 0.07 -0.04 1.64 1.88 3i28A1 LEU 408 HD13 -0.15 -0.03 -0.04 -0.04 0.93 0.67 3i28A1 LEU 408 HD23 0.24 -0.03 -0.02 -0.04 0.89 1.03 3i28A1 PHE 409 H -0.43 0.61 0.00 -0.55 8.34 7.96 3i28A1 PHE 409 HA -1.36 -0.05 0.36 -0.75 4.62 2.82 3i28A1 PHE 409 HB2 -0.37 0.14 0.20 -0.04 3.15 3.08 3i28A1 PHE 409 HB3 -0.53 -0.11 0.03 -0.04 3.06 2.42 3i28A1 PHE 409 HD2 -1.33 -0.02 -0.15 -0.04 7.28 5.74 3i28A1 PHE 409 HE2 -1.45 -0.02 -0.06 -0.04 7.38 5.81 3i28A1 PHE 409 HZ -0.38 0.13 -0.01 -0.04 7.32 7.02 3i28A1 ARG 410 H 0.14 0.41 0.30 -0.55 8.46 8.75 3i28A1 ARG 410 HA 0.05 -0.01 0.88 -0.75 4.34 4.50 3i28A1 ARG 410 HB2 0.16 0.07 -0.11 -0.04 1.90 1.97 3i28A1 ARG 410 HB3 0.08 -0.06 -0.07 -0.04 1.80 1.71 3i28A1 ARG 410 HG2 0.01 0.09 -0.46 -0.04 1.67 1.27 3i28A1 ARG 410 HG3 0.06 -0.01 -0.81 -0.04 1.67 0.88 3i28A1 ARG 410 HD2 0.05 0.25 -0.05 -0.04 3.22 3.43 3i28A1 ARG 410 HD3 0.07 0.05 -0.18 -0.04 3.22 3.12 3i28A1 ALA 411 H 0.08 0.07 0.16 -0.55 8.40 8.16 3i28A1 ALA 411 HA 0.14 0.03 0.53 -0.75 4.34 4.28 3i28A1 ALA 411 HB3 0.05 0.02 0.15 -0.04 1.41 1.59 3i28A1 SER 412 H 0.07 0.11 0.16 -0.55 8.46 8.25 3i28A1 SER 412 HA 0.16 0.14 0.24 -0.75 4.49 4.27 3i28A1 SER 412 HB2 0.16 0.08 0.05 -0.04 3.95 4.20 3i28A1 SER 412 HB3 -0.05 -0.03 0.07 -0.04 3.93 3.88 3i28A1 ASP 413 H 0.08 -0.02 -0.29 -0.55 8.40 7.62 3i28A1 ASP 413 HA 0.09 0.15 0.62 -0.75 4.63 4.73 3i28A1 ASP 413 HB2 0.05 0.06 0.03 -0.04 2.71 2.81 3i28A1 ASP 413 HB3 0.06 -0.02 0.06 -0.04 2.70 2.76 3i28A1 GLU 414 H 0.08 0.13 -0.22 -0.55 8.60 8.05 3i28A1 GLU 414 HA 0.05 0.10 0.35 -0.75 4.29 4.03 3i28A1 GLU 414 HB2 0.07 0.02 0.05 -0.04 2.09 2.19 3i28A1 GLU 414 HB3 0.04 0.06 0.16 -0.04 1.99 2.20 3i28A1 GLU 414 HG2 0.03 0.07 0.02 -0.04 2.34 2.43 3i28A1 GLU 414 HG3 0.05 -0.16 0.06 -0.04 2.34 2.26 3i28A1 SER 415 H 0.10 0.04 -0.68 -0.55 8.46 7.37 3i28A1 SER 415 HA 0.11 0.45 0.33 -0.75 4.49 4.63 3i28A1 SER 415 HB2 0.10 0.01 -0.00 -0.04 3.95 4.02 3i28A1 SER 415 HB3 0.08 -0.15 0.03 -0.04 3.93 3.85 3i28A1 VAL 416 H 0.04 0.01 0.08 -0.55 8.24 7.83 3i28A1 VAL 416 HA 0.07 0.04 0.20 -0.75 4.13 3.68 3i28A1 VAL 416 HB 0.03 -0.45 0.18 -0.04 2.12 1.84 3i28A1 VAL 416 HG13 0.01 0.03 -0.15 -0.04 0.97 0.82 3i28A1 VAL 416 HG23 0.02 0.05 0.09 -0.04 0.95 1.07 3i28A1 LEU 417 H 0.12 0.10 0.14 -0.55 8.37 8.18 3i28A1 LEU 417 HA 0.03 0.05 0.34 -0.75 4.35 4.01 3i28A1 LEU 417 HB2 0.04 -0.00 0.06 -0.04 1.64 1.70 3i28A1 LEU 417 HB3 -0.03 -0.02 -0.01 -0.04 1.64 1.54 3i28A1 LEU 417 HG 0.08 0.11 0.01 -0.04 1.64 1.79 3i28A1 LEU 417 HD13 0.14 0.04 -0.15 -0.04 0.93 0.92 3i28A1 LEU 417 HD23 0.14 -0.02 -0.10 -0.04 0.89 0.87 3i28A1 SER 418 H -0.06 0.26 0.08 -0.55 8.46 8.19 3i28A1 SER 418 HA -0.01 0.17 0.94 -0.75 4.49 4.84 3i28A1 SER 418 HB2 -0.29 -0.02 0.12 -0.04 3.95 3.72 3i28A1 SER 418 HB3 -0.06 0.05 0.06 -0.04 3.93 3.95 3i28A1 MET 419 H 0.00 0.25 0.00 -0.55 8.47 8.17 3i28A1 MET 419 HA -0.08 0.09 0.20 -0.75 4.52 3.98 3i28A1 MET 419 HB2 0.02 0.07 0.13 -0.04 2.15 2.33 3i28A1 MET 419 HB3 0.32 -0.08 0.20 -0.04 2.03 2.43 3i28A1 MET 419 HG2 -1.17 -0.02 0.03 -0.04 2.63 1.42 3i28A1 MET 419 HG3 -0.26 0.01 -0.05 -0.04 2.56 2.22 3i28A1 MET 419 HE3 -0.02 0.04 -0.21 -0.04 2.10 1.88 3i28A1 HIS 420 H -0.17 0.15 -0.79 -0.55 8.41 7.06 3i28A1 HIS 420 HA 0.03 0.15 1.06 -0.75 4.63 5.11 3i28A1 HIS 420 HB2 -0.00 0.00 0.02 -0.04 3.26 3.24 3i28A1 HIS 420 HB3 0.02 -0.03 -0.13 -0.04 3.20 3.01 3i28A1 HIS 420 HD2 -0.02 -0.04 -0.03 -0.04 6.97 6.84 3i28A1 HIS 420 HE1 -0.03 0.02 -0.03 -0.04 7.75 7.68 3i28A1 LYS 421 H 0.06 0.16 0.21 -0.55 8.42 8.29 3i28A1 LYS 421 HA 0.00 -0.04 0.36 -0.75 4.32 3.88 3i28A1 LYS 421 HB2 0.14 -0.02 -0.19 -0.04 1.87 1.75 3i28A1 LYS 421 HB3 -0.04 0.27 0.21 -0.04 1.79 2.18 3i28A1 LYS 421 HG2 -0.02 -0.03 0.11 -0.04 1.46 1.48 3i28A1 LYS 421 HG3 0.00 -0.07 0.09 -0.04 1.46 1.44 3i28A1 LYS 421 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 3i28A1 LYS 421 HD3 0.05 0.05 -0.01 -0.04 1.68 1.74 3i28A1 LYS 421 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 3i28A1 LYS 421 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 3i28A1 VAL 422 H -0.07 0.08 -0.25 -0.55 8.24 7.44 3i28A1 VAL 422 HA -0.20 0.28 0.41 -0.75 4.13 3.86 3i28A1 VAL 422 HB -0.15 -0.08 -0.12 -0.04 2.12 1.73 3i28A1 VAL 422 HG13 -0.60 0.04 -0.40 -0.04 0.97 -0.03 3i28A1 VAL 422 HG23 -0.15 0.04 -0.20 -0.04 0.95 0.60 3i28A1 CYS 423 H -0.07 0.06 -0.10 -0.55 8.50 7.84 3i28A1 CYS 423 HA -0.02 0.11 0.39 -0.75 4.58 4.30 3i28A1 CYS 423 HB2 -0.01 -0.06 0.07 -0.04 2.97 2.93 3i28A1 CYS 423 HB3 0.02 0.10 -0.04 -0.04 2.97 3.01 3i28A1 GLU 424 H -0.04 -0.02 -0.26 -0.55 8.60 7.74 3i28A1 GLU 424 HA -0.02 0.09 0.33 -0.75 4.29 3.95 3i28A1 GLU 424 HB2 -0.01 -0.04 0.06 -0.04 2.09 2.06 3i28A1 GLU 424 HB3 -0.02 -0.01 0.06 -0.04 1.99 1.97 3i28A1 GLU 424 HG2 -0.02 0.06 -0.21 -0.04 2.34 2.13 3i28A1 GLU 424 HG3 -0.02 0.03 0.00 -0.04 2.34 2.32 3i28A1 ALA 425 H -0.08 0.26 -0.36 -0.55 8.40 7.67 3i28A1 ALA 425 HA -0.05 0.05 0.49 -0.75 4.34 4.07 3i28A1 ALA 425 HB3 -0.11 -0.00 0.12 -0.04 1.41 1.38 3i28A1 GLY 426 H -0.11 0.26 -0.43 -0.55 8.43 7.60 3i28A1 GLY 426 HA2 -0.03 0.04 0.29 -0.51 4.01 3.80 3i28A1 GLY 426 HA3 -0.03 0.09 0.51 -0.51 4.01 4.07 3i28A1 GLY 427 H -0.32 0.39 -0.01 -0.55 8.43 7.94 3i28A1 GLY 427 HA2 -0.74 -0.01 0.23 -0.51 4.01 2.98 3i28A1 GLY 427 HA3 -0.18 0.14 0.56 -0.51 4.01 4.02 3i28A1 LEU 428 H -0.40 0.18 0.09 -0.55 8.37 7.69 3i28A1 LEU 428 HA -0.38 0.08 0.43 -0.75 4.35 3.72 3i28A1 LEU 428 HB2 -0.76 -0.01 0.10 -0.04 1.64 0.93 3i28A1 LEU 428 HB3 -1.39 0.10 -0.12 -0.04 1.64 0.18 3i28A1 LEU 428 HG -0.22 0.06 -0.03 -0.04 1.64 1.40 3i28A1 LEU 428 HD13 -0.21 0.00 -0.03 -0.04 0.93 0.66 3i28A1 LEU 428 HD23 0.07 -0.01 -0.06 -0.04 0.89 0.85 3i28A1 PHE 429 H -0.25 0.09 -0.13 -0.55 8.34 7.51 3i28A1 PHE 429 HA -0.07 0.22 0.64 -0.75 4.62 4.66 3i28A1 PHE 429 HB2 -0.06 0.04 -0.02 -0.04 3.15 3.06 3i28A1 PHE 429 HB3 -0.07 0.11 0.06 -0.04 3.06 3.12 3i28A1 PHE 429 HD2 -0.08 0.06 -0.13 -0.04 7.28 7.09 3i28A1 PHE 429 HE2 -0.15 0.05 -0.11 -0.04 7.38 7.13 3i28A1 PHE 429 HZ -0.23 0.01 -0.00 -0.04 7.32 7.06 3i28A1 VAL 430 H -0.07 0.18 -0.53 -0.55 8.24 7.27 3i28A1 VAL 430 HA 0.01 0.09 0.23 -0.75 4.13 3.70 3i28A1 VAL 430 HB -0.08 -0.07 -0.19 -0.04 2.12 1.74 3i28A1 VAL 430 HG13 -0.07 0.02 -0.21 -0.04 0.97 0.67 3i28A1 VAL 430 HG23 -0.03 0.06 0.01 -0.04 0.95 0.95 3i28A1 ASN 431 H -0.01 0.05 -0.46 -0.55 8.53 7.56 3i28A1 ASN 431 HA -0.01 0.22 0.82 -0.75 4.76 5.04 3i28A1 ASN 431 HB2 -0.03 -0.03 0.01 -0.04 2.88 2.78 3i28A1 ASN 431 HB3 -0.02 -0.01 0.15 -0.04 2.79 2.87 3i28A1 ASN 431 HD21 -0.05 0.00 -0.03 -0.04 7.03 6.91 3i28A1 ASN 431 HD22 -0.06 -0.02 -0.01 -0.04 7.74 7.61 3i28A1 SER 432 H 0.04 0.60 -0.35 -0.55 8.46 8.21 3i28A1 SER 432 HA 0.02 0.13 0.69 -0.75 4.49 4.57 3i28A1 SER 432 HB2 0.12 -0.08 0.00 -0.04 3.95 3.94 3i28A1 SER 432 HB3 0.16 -0.03 0.14 -0.04 3.93 4.16 3i28A1 PRO 433 HA -0.02 0.05 0.42 -0.51 4.44 4.38 3i28A1 PRO 433 HB2 -0.04 -0.06 -0.26 -0.04 2.28 1.88 3i28A1 PRO 433 HB3 -0.02 0.04 0.03 -0.04 2.02 2.03 3i28A1 PRO 433 HG2 -0.05 0.04 -0.05 -0.04 2.03 1.92 3i28A1 PRO 433 HG3 -0.02 0.05 0.02 -0.04 2.03 2.04 3i28A1 PRO 433 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 3i28A1 PRO 433 HD3 -0.01 0.18 0.17 -0.04 3.65 3.95 3i28A1 GLU 434 H -0.04 0.10 0.12 -0.55 8.60 8.23 3i28A1 GLU 434 HA -0.08 0.14 0.50 -0.75 4.29 4.10 3i28A1 GLU 434 HB2 -0.03 -0.05 0.10 -0.04 2.09 2.06 3i28A1 GLU 434 HB3 -0.04 -0.00 -0.01 -0.04 1.99 1.89 3i28A1 GLU 434 HG2 -0.03 0.02 0.04 -0.04 2.34 2.34 3i28A1 GLU 434 HG3 -0.02 -0.02 0.02 -0.04 2.34 2.28 3i28A1 GLU 435 H -0.05 0.01 -0.21 -0.55 8.60 7.81 3i28A1 GLU 435 HA -0.06 0.21 0.79 -0.75 4.29 4.48 3i28A1 GLU 435 HB2 -0.03 0.04 0.07 -0.04 2.09 2.12 3i28A1 GLU 435 HB3 -0.04 0.02 -0.02 -0.04 1.99 1.90 3i28A1 GLU 435 HG2 -0.02 0.02 -0.00 -0.04 2.34 2.29 3i28A1 GLU 435 HG3 -0.03 -0.05 -0.08 -0.04 2.34 2.14 3i28A1 PRO 436 HA -0.04 -0.03 0.36 -0.51 4.44 4.22 3i28A1 PRO 436 HB2 -0.07 0.07 -0.21 -0.04 2.28 2.03 3i28A1 PRO 436 HB3 -0.06 0.07 -0.06 -0.04 2.02 1.93 3i28A1 PRO 436 HG2 -0.16 0.03 -0.08 -0.04 2.03 1.77 3i28A1 PRO 436 HG3 -0.13 0.10 -0.10 -0.04 2.03 1.86 3i28A1 PRO 436 HD2 -0.10 0.03 0.00 -0.04 3.68 3.57 3i28A1 PRO 436 HD3 -0.12 0.25 -0.63 -0.04 3.65 3.12 3i28A1 SER 437 H -0.02 0.07 0.13 -0.55 8.46 8.09 3i28A1 SER 437 HA -0.02 0.05 0.57 -0.75 4.49 4.34 3i28A1 SER 437 HB2 -0.00 0.02 0.05 -0.04 3.95 3.98 3i28A1 SER 437 HB3 -0.01 -0.01 0.12 -0.04 3.93 3.99 3i28A1 LEU 438 H -0.01 0.08 0.11 -0.55 8.37 8.01 3i28A1 LEU 438 HA -0.01 0.09 0.64 -0.75 4.35 4.31 3i28A1 LEU 438 HB2 -0.01 -0.03 0.07 -0.04 1.64 1.63 3i28A1 LEU 438 HB3 -0.00 -0.03 0.15 -0.04 1.64 1.71 3i28A1 LEU 438 HG 0.00 0.38 -0.18 -0.04 1.64 1.80 3i28A1 LEU 438 HD13 0.00 -0.03 -0.23 -0.04 0.93 0.63 3i28A1 LEU 438 HD23 0.01 -0.07 -0.01 -0.04 0.89 0.78 3i28A1 SER 439 H -0.01 0.22 0.18 -0.55 8.46 8.31 3i28A1 SER 439 HA 0.01 0.05 0.53 -0.75 4.49 4.32 3i28A1 SER 439 HB2 0.01 0.12 0.28 -0.04 3.95 4.32 3i28A1 SER 439 HB3 -0.00 0.17 0.27 -0.04 3.93 4.33 3i28A1 ARG 440 H 0.01 0.07 0.22 -0.55 8.46 8.21 3i28A1 ARG 440 HA 0.00 0.20 0.49 -0.75 4.34 4.28 3i28A1 ARG 440 HB2 -0.00 0.06 0.14 -0.04 1.90 2.05 3i28A1 ARG 440 HB3 0.00 0.03 0.16 -0.04 1.80 1.95 3i28A1 ARG 440 HG2 0.01 -0.13 0.16 -0.04 1.67 1.67 3i28A1 ARG 440 HG3 0.00 0.05 -0.11 -0.04 1.67 1.57 3i28A1 ARG 440 HD2 -0.00 0.06 0.02 -0.04 3.22 3.26 3i28A1 ARG 440 HD3 0.01 0.03 0.05 -0.04 3.22 3.28 3i28A1 MET 441 H -0.00 -0.06 -0.31 -0.55 8.47 7.54 3i28A1 MET 441 HA -0.02 0.20 0.56 -0.75 4.52 4.51 3i28A1 MET 441 HB2 -0.03 0.01 -0.10 -0.04 2.15 1.99 3i28A1 MET 441 HB3 -0.04 0.02 -0.10 -0.04 2.03 1.86 3i28A1 MET 441 HG2 -0.01 0.16 -0.00 -0.04 2.63 2.74 3i28A1 MET 441 HG3 0.01 -0.17 0.00 -0.04 2.56 2.37 3i28A1 MET 441 HE3 0.04 0.01 -0.37 -0.04 2.10 1.74 3i28A1 VAL 442 H -0.00 0.33 -0.26 -0.55 8.24 7.76 3i28A1 VAL 442 HA 0.02 0.17 0.89 -0.75 4.13 4.45 3i28A1 VAL 442 HB 0.04 -0.05 0.06 -0.04 2.12 2.12 3i28A1 VAL 442 HG13 -0.05 -0.02 -0.21 -0.04 0.97 0.65 3i28A1 VAL 442 HG23 0.01 -0.00 -0.06 -0.04 0.95 0.85 3i28A1 THR 443 H 0.04 0.04 0.18 -0.55 8.28 7.99 3i28A1 THR 443 HA 0.02 0.35 0.93 -0.75 4.39 4.94 3i28A1 THR 443 HB 0.03 -0.01 0.19 -0.04 4.32 4.48 3i28A1 THR 443 HG23 0.03 0.07 -0.00 -0.04 1.22 1.28 3i28A1 GLU 444 H 0.02 0.27 0.16 -0.55 8.60 8.50 3i28A1 GLU 444 HA 0.02 0.11 0.45 -0.75 4.29 4.12 3i28A1 GLU 444 HB2 0.01 0.08 0.14 -0.04 2.09 2.28 3i28A1 GLU 444 HB3 0.02 0.01 0.11 -0.04 1.99 2.09 3i28A1 GLU 444 HG2 0.01 0.06 0.00 -0.04 2.34 2.37 3i28A1 GLU 444 HG3 0.02 -0.03 -0.13 -0.04 2.34 2.16 3i28A1 GLU 445 H 0.03 0.10 -0.19 -0.55 8.60 8.00 3i28A1 GLU 445 HA 0.04 0.12 0.44 -0.75 4.29 4.13 3i28A1 GLU 445 HB2 0.04 -0.02 0.06 -0.04 2.09 2.13 3i28A1 GLU 445 HB3 0.03 0.06 -0.00 -0.04 1.99 2.04 3i28A1 GLU 445 HG2 0.02 0.10 0.02 -0.04 2.34 2.45 3i28A1 GLU 445 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 3i28A1 GLU 446 H 0.07 0.06 -0.18 -0.55 8.60 8.00 3i28A1 GLU 446 HA 0.17 0.10 0.56 -0.75 4.29 4.36 3i28A1 GLU 446 HB2 0.10 -0.06 0.22 -0.04 2.09 2.30 3i28A1 GLU 446 HB3 0.23 0.04 0.05 -0.04 1.99 2.26 3i28A1 GLU 446 HG2 0.19 0.05 0.06 -0.04 2.34 2.61 3i28A1 GLU 446 HG3 0.08 -0.04 0.05 -0.04 2.34 2.39 3i28A1 ILE 447 H 0.09 0.52 -0.13 -0.55 8.25 8.18 3i28A1 ILE 447 HA 0.12 0.01 0.39 -0.75 4.18 3.95 3i28A1 ILE 447 HB 0.04 0.12 0.14 -0.04 1.89 2.16 3i28A1 ILE 447 HG12 0.05 0.02 -0.01 -0.04 1.49 1.51 3i28A1 ILE 447 HG13 0.01 0.03 -0.05 -0.04 1.21 1.16 3i28A1 ILE 447 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 3i28A1 ILE 447 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.71 3i28A1 GLN 448 H 0.06 0.44 -0.26 -0.55 8.47 8.16 3i28A1 GLN 448 HA 0.02 -0.01 0.42 -0.75 4.36 4.03 3i28A1 GLN 448 HB2 0.03 0.09 0.13 -0.04 2.15 2.36 3i28A1 GLN 448 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 3i28A1 GLN 448 HG2 0.02 0.26 0.09 -0.04 2.40 2.72 3i28A1 GLN 448 HG3 0.01 -0.02 0.01 -0.04 2.39 2.36 3i28A1 GLN 448 HE21 0.01 -0.06 -0.02 -0.04 6.97 6.86 3i28A1 GLN 448 HE22 0.01 0.05 -0.01 -0.04 7.69 7.70 3i28A1 PHE 449 H 0.13 0.42 -0.29 -0.55 8.34 8.04 3i28A1 PHE 449 HA -0.17 0.05 0.61 -0.75 4.62 4.36 3i28A1 PHE 449 HB2 -0.34 0.04 0.16 -0.04 3.15 2.97 3i28A1 PHE 449 HB3 -0.36 0.18 0.22 -0.04 3.06 3.06 3i28A1 PHE 449 HD2 -0.67 0.03 -0.08 -0.04 7.28 6.51 3i28A1 PHE 449 HE2 -0.47 -0.07 -0.04 -0.04 7.38 6.76 3i28A1 PHE 449 HZ -0.15 -0.02 -0.03 -0.04 7.32 7.08 3i28A1 TYR 450 H 0.20 0.44 -0.07 -0.55 8.29 8.31 3i28A1 TYR 450 HA -0.22 -0.03 0.37 -0.75 4.56 3.92 3i28A1 TYR 450 HB2 -0.59 0.15 0.14 -0.04 3.06 2.71 3i28A1 TYR 450 HB3 -1.46 0.01 -0.00 -0.04 2.98 1.48 3i28A1 TYR 450 HD2 0.02 0.20 -0.00 -0.04 7.15 7.33 3i28A1 TYR 450 HE2 0.03 -0.08 -0.09 -0.04 6.85 6.67 3i28A1 VAL 451 H -0.05 0.51 -0.18 -0.55 8.24 7.97 3i28A1 VAL 451 HA 0.18 -0.00 0.37 -0.75 4.13 3.92 3i28A1 VAL 451 HB 0.01 0.09 0.16 -0.04 2.12 2.34 3i28A1 VAL 451 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.82 3i28A1 VAL 451 HG23 0.11 0.02 -0.12 -0.04 0.95 0.92 3i28A1 GLN 452 H -0.11 0.63 -0.11 -0.55 8.47 8.32 3i28A1 GLN 452 HA -0.05 0.01 0.40 -0.75 4.36 3.97 3i28A1 GLN 452 HB2 -0.13 -0.04 0.07 -0.04 2.15 2.00 3i28A1 GLN 452 HB3 -0.09 -0.02 0.14 -0.04 2.02 2.01 3i28A1 GLN 452 HG2 -0.22 0.12 0.28 -0.04 2.40 2.55 3i28A1 GLN 452 HG3 -0.51 0.20 0.19 -0.04 2.39 2.23 3i28A1 GLN 452 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 3i28A1 GLN 452 HE22 -0.04 0.01 -0.00 -0.04 7.69 7.61 3i28A1 GLN 453 H -0.33 0.50 -0.21 -0.55 8.47 7.88 3i28A1 GLN 453 HA -0.25 0.03 0.47 -0.75 4.36 3.85 3i28A1 GLN 453 HB2 -0.25 0.12 0.19 -0.04 2.15 2.17 3i28A1 GLN 453 HB3 -0.31 -0.13 0.11 -0.04 2.02 1.64 3i28A1 GLN 453 HG2 -1.30 0.25 0.05 -0.04 2.40 1.36 3i28A1 GLN 453 HG3 -0.84 -0.14 -0.01 -0.04 2.39 1.35 3i28A1 GLN 453 HE21 -0.16 0.01 -0.04 -0.04 6.97 6.74 3i28A1 GLN 453 HE22 -0.59 0.04 -0.07 -0.04 7.69 7.04 3i28A1 PHE 454 H 0.23 0.58 -0.08 -0.55 8.34 8.52 3i28A1 PHE 454 HA -0.08 0.02 0.58 -0.75 4.62 4.39 3i28A1 PHE 454 HB2 0.19 0.13 0.14 -0.04 3.15 3.57 3i28A1 PHE 454 HB3 0.00 -0.08 0.12 -0.04 3.06 3.05 3i28A1 PHE 454 HD2 -0.52 0.13 0.01 -0.04 7.28 6.86 3i28A1 PHE 454 HE2 -0.25 -0.05 -0.05 -0.04 7.38 6.98 3i28A1 PHE 454 HZ 0.28 -0.10 -0.34 -0.04 7.32 7.12 3i28A1 LYS 455 H 0.04 0.37 -0.43 -0.55 8.42 7.85 3i28A1 LYS 455 HA 0.07 0.03 0.54 -0.75 4.32 4.21 3i28A1 LYS 455 HB2 -0.01 0.22 0.15 -0.04 1.87 2.18 3i28A1 LYS 455 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 3i28A1 LYS 455 HG2 0.04 -0.05 0.05 -0.04 1.46 1.46 3i28A1 LYS 455 HG3 0.06 0.15 0.02 -0.04 1.46 1.65 3i28A1 LYS 455 HD2 -0.01 0.03 0.04 -0.04 1.69 1.71 3i28A1 LYS 455 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 3i28A1 LYS 455 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.91 3i28A1 LYS 455 HE3 0.03 -0.02 -0.16 -0.04 2.99 2.80 3i28A1 LYS 456 H -0.05 0.32 -0.24 -0.55 8.42 7.90 3i28A1 LYS 456 HA -0.02 0.06 0.47 -0.75 4.32 4.08 3i28A1 LYS 456 HB2 -0.05 -0.03 0.11 -0.04 1.87 1.85 3i28A1 LYS 456 HB3 -0.07 0.10 0.19 -0.04 1.79 1.96 3i28A1 LYS 456 HG2 -0.02 -0.01 -0.32 -0.04 1.46 1.06 3i28A1 LYS 456 HG3 -0.02 -0.07 0.01 -0.04 1.46 1.33 3i28A1 LYS 456 HD2 -0.02 -0.10 -0.00 -0.04 1.69 1.52 3i28A1 LYS 456 HD3 -0.03 0.38 0.05 -0.04 1.68 2.04 3i28A1 LYS 456 HE2 0.01 -0.06 -0.12 -0.04 2.99 2.78 3i28A1 LYS 456 HE3 0.00 -0.10 -0.06 -0.04 2.99 2.79 3i28A1 SER 457 H -0.07 0.06 0.02 -0.55 8.46 7.92 3i28A1 SER 457 HA -0.01 0.21 0.92 -0.75 4.49 4.87 3i28A1 SER 457 HB2 -0.11 0.11 -0.00 -0.04 3.95 3.91 3i28A1 SER 457 HB3 -0.02 -0.07 0.07 -0.04 3.93 3.86 3i28A1 GLY 458 H 0.00 0.23 0.06 -0.55 8.43 8.17 3i28A1 GLY 458 HA2 0.18 0.19 0.40 -0.51 4.01 4.27 3i28A1 GLY 458 HA3 0.13 -0.04 0.49 -0.51 4.01 4.08 3i28A1 PHE 459 H 0.29 0.12 0.21 -0.55 8.34 8.40 3i28A1 PHE 459 HA 0.11 0.27 0.70 -0.75 4.62 4.94 3i28A1 PHE 459 HB2 0.02 0.02 0.09 -0.04 3.15 3.23 3i28A1 PHE 459 HB3 0.04 -0.06 0.07 -0.04 3.06 3.06 3i28A1 PHE 459 HD2 0.04 -0.05 -0.08 -0.04 7.28 7.15 3i28A1 PHE 459 HE2 -0.33 0.02 -0.07 -0.04 7.38 6.96 3i28A1 PHE 459 HZ -1.06 0.02 -0.04 -0.04 7.32 6.20 3i28A1 ARG 460 H 0.06 0.26 -0.01 -0.55 8.46 8.22 3i28A1 ARG 460 HA 0.01 -0.04 0.34 -0.75 4.34 3.90 3i28A1 ARG 460 HB2 0.02 -0.04 0.13 -0.04 1.90 1.97 3i28A1 ARG 460 HB3 0.00 0.12 0.11 -0.04 1.80 1.99 3i28A1 ARG 460 HG2 -0.04 0.12 -0.22 -0.04 1.67 1.49 3i28A1 ARG 460 HG3 -0.02 -0.10 0.04 -0.04 1.67 1.55 3i28A1 ARG 460 HD2 0.01 -0.06 0.02 -0.04 3.22 3.15 3i28A1 ARG 460 HD3 0.02 0.06 0.01 -0.04 3.22 3.27 3i28A1 GLY 461 H -0.07 0.21 -0.11 -0.55 8.43 7.92 3i28A1 GLY 461 HA2 -0.61 0.11 0.34 -0.51 4.01 3.33 3i28A1 GLY 461 HA3 -0.11 0.10 0.27 -0.51 4.01 3.76 3i28A1 PRO 462 HA -0.05 0.06 0.39 -0.51 4.44 4.33 3i28A1 PRO 462 HB2 0.24 0.03 0.03 -0.04 2.28 2.54 3i28A1 PRO 462 HB3 0.04 -0.09 0.02 -0.04 2.02 1.95 3i28A1 PRO 462 HG2 -0.41 0.12 0.05 -0.04 2.03 1.75 3i28A1 PRO 462 HG3 -1.42 0.02 -0.13 -0.04 2.03 0.46 3i28A1 PRO 462 HD2 -0.13 -0.09 -0.29 -0.04 3.68 3.13 3i28A1 PRO 462 HD3 -0.27 0.32 0.09 -0.04 3.65 3.76 3i28A1 LEU 463 H 0.12 0.65 -0.21 -0.55 8.37 8.39 3i28A1 LEU 463 HA 0.05 -0.02 0.47 -0.75 4.35 4.08 3i28A1 LEU 463 HB2 -0.01 0.12 0.11 -0.04 1.64 1.82 3i28A1 LEU 463 HB3 -0.12 0.01 0.02 -0.04 1.64 1.51 3i28A1 LEU 463 HG 0.25 0.03 0.01 -0.04 1.64 1.89 3i28A1 LEU 463 HD13 -0.05 -0.03 -0.19 -0.04 0.93 0.62 3i28A1 LEU 463 HD23 -0.87 -0.01 -0.03 -0.04 0.89 -0.06 3i28A1 ASN 464 H -0.14 0.55 -0.23 -0.55 8.53 8.16 3i28A1 ASN 464 HA -0.05 -0.04 0.44 -0.75 4.76 4.35 3i28A1 ASN 464 HB2 -0.91 0.29 0.14 -0.04 2.88 2.36 3i28A1 ASN 464 HB3 -0.23 -0.05 0.05 -0.04 2.79 2.52 3i28A1 ASN 464 HD21 -0.04 0.15 -0.16 -0.04 7.03 6.94 3i28A1 ASN 464 HD22 -0.24 0.06 -0.26 -0.04 7.74 7.25 3i28A1 TRP 465 H 0.21 0.42 -0.48 -0.55 7.97 7.58 3i28A1 TRP 465 HA -0.32 0.17 0.42 -0.75 4.62 4.14 3i28A1 TRP 465 HB2 -0.81 0.14 0.09 -0.04 3.23 2.61 3i28A1 TRP 465 HB3 -1.67 -0.12 0.01 -0.04 3.23 1.41 3i28A1 TRP 465 HD1 -0.15 0.23 0.05 -0.04 7.22 7.31 3i28A1 TRP 465 HE1 0.37 0.47 -0.06 -0.04 10.20 10.94 3i28A1 TRP 465 HE3 -0.31 -0.06 -0.03 -0.04 7.59 7.15 3i28A1 TRP 465 HZ2 0.20 -0.07 -0.05 -0.04 7.44 7.47 3i28A1 TRP 465 HZ3 0.27 0.03 -0.14 -0.04 7.13 7.24 3i28A1 TRP 465 HH2 0.11 -0.04 -0.08 -0.04 7.19 7.14 3i28A1 TYR 466 H 0.09 0.56 -0.34 -0.55 8.29 8.06 3i28A1 TYR 466 HA 0.15 0.04 0.56 -0.75 4.56 4.57 3i28A1 TYR 466 HB2 0.04 0.31 0.07 -0.04 3.06 3.44 3i28A1 TYR 466 HB3 0.18 -0.06 0.06 -0.04 2.98 3.12 3i28A1 TYR 466 HD2 0.03 0.07 0.08 -0.04 7.15 7.29 3i28A1 TYR 466 HE2 -0.71 -0.02 -0.04 -0.04 6.85 6.03 3i28A1 ARG 467 H 0.04 0.59 -0.41 -0.55 8.46 8.13 3i28A1 ARG 467 HA 0.09 0.11 0.60 -0.75 4.34 4.38 3i28A1 ARG 467 HB2 0.02 0.09 0.17 -0.04 1.90 2.13 3i28A1 ARG 467 HB3 0.03 -0.08 0.23 -0.04 1.80 1.93 3i28A1 ARG 467 HG2 0.06 0.03 -0.05 -0.04 1.67 1.67 3i28A1 ARG 467 HG3 0.08 0.07 -0.15 -0.04 1.67 1.62 3i28A1 ARG 467 HD2 -0.01 -0.06 -0.07 -0.04 3.22 3.03 3i28A1 ARG 467 HD3 0.00 -0.06 0.07 -0.04 3.22 3.20 3i28A1 ASN 468 H 0.09 0.28 -0.53 -0.55 8.53 7.82 3i28A1 ASN 468 HA 0.04 0.15 0.87 -0.75 4.76 5.07 3i28A1 ASN 468 HB2 -0.01 0.24 -0.04 -0.04 2.88 3.04 3i28A1 ASN 468 HB3 0.01 -0.23 0.20 -0.04 2.79 2.72 3i28A1 ASN 468 HD21 -0.01 0.35 -0.25 -0.04 7.03 7.07 3i28A1 ASN 468 HD22 -0.07 0.26 -0.30 -0.04 7.74 7.59 3i28A1 MET 469 H 0.11 0.28 -0.09 -0.55 8.47 8.22 3i28A1 MET 469 HA 0.20 0.13 0.35 -0.75 4.52 4.44 3i28A1 MET 469 HB2 0.07 -0.06 0.10 -0.04 2.15 2.21 3i28A1 MET 469 HB3 0.09 -0.01 -0.00 -0.04 2.03 2.07 3i28A1 MET 469 HG2 0.21 0.04 0.03 -0.04 2.63 2.87 3i28A1 MET 469 HG3 0.14 0.13 0.11 -0.04 2.56 2.89 3i28A1 MET 469 HE3 0.03 -0.04 -0.09 -0.04 2.10 1.95 3i28A1 GLU 470 H 0.08 0.15 -0.06 -0.55 8.60 8.22 3i28A1 GLU 470 HA 0.17 0.09 0.47 -0.75 4.29 4.27 3i28A1 GLU 470 HB2 0.04 0.00 0.11 -0.04 2.09 2.20 3i28A1 GLU 470 HB3 0.08 0.00 0.08 -0.04 1.99 2.11 3i28A1 GLU 470 HG2 0.09 0.05 -0.03 -0.04 2.34 2.41 3i28A1 GLU 470 HG3 0.20 0.02 -0.24 -0.04 2.34 2.27 3i28A1 ARG 471 H 0.11 0.08 -0.26 -0.55 8.46 7.84 3i28A1 ARG 471 HA 0.11 0.10 0.45 -0.75 4.34 4.25 3i28A1 ARG 471 HB2 0.04 -0.03 0.11 -0.04 1.90 1.99 3i28A1 ARG 471 HB3 0.02 0.05 0.07 -0.04 1.80 1.89 3i28A1 ARG 471 HG2 -0.06 -0.02 0.01 -0.04 1.67 1.56 3i28A1 ARG 471 HG3 0.01 0.03 0.06 -0.04 1.67 1.73 3i28A1 ARG 471 HD2 0.01 -0.01 0.04 -0.04 3.22 3.21 3i28A1 ARG 471 HD3 -0.04 0.01 0.04 -0.04 3.22 3.18 3i28A1 ASN 472 H 0.15 0.67 -0.00 -0.55 8.53 8.79 3i28A1 ASN 472 HA 0.15 -0.04 0.57 -0.75 4.76 4.69 3i28A1 ASN 472 HB2 0.24 0.12 0.12 -0.04 2.88 3.32 3i28A1 ASN 472 HB3 0.23 0.02 0.03 -0.04 2.79 3.03 3i28A1 ASN 472 HD21 0.13 0.11 0.05 -0.04 7.03 7.28 3i28A1 ASN 472 HD22 0.34 0.04 -0.03 -0.04 7.74 8.05 3i28A1 TRP 473 H 0.38 0.46 -0.15 -0.55 7.97 8.11 3i28A1 TRP 473 HA 0.09 0.04 0.47 -0.75 4.62 4.47 3i28A1 TRP 473 HB2 0.08 0.01 0.18 -0.04 3.23 3.45 3i28A1 TRP 473 HB3 0.07 0.06 0.25 -0.04 3.23 3.57 3i28A1 TRP 473 HD1 0.04 -0.07 0.03 -0.04 7.22 7.17 3i28A1 TRP 473 HE1 0.03 0.35 -0.24 -0.04 10.20 10.30 3i28A1 TRP 473 HE3 0.05 0.06 0.04 -0.04 7.59 7.70 3i28A1 TRP 473 HZ2 0.03 0.07 -0.11 -0.04 7.44 7.38 3i28A1 TRP 473 HZ3 0.04 -0.03 -0.02 -0.04 7.13 7.08 3i28A1 TRP 473 HH2 0.03 0.03 -0.05 -0.04 7.19 7.16 3i28A1 LYS 474 H 0.32 0.53 -0.05 -0.55 8.42 8.67 3i28A1 LYS 474 HA -0.39 0.05 0.45 -0.75 4.32 3.68 3i28A1 LYS 474 HB2 0.14 0.07 0.19 -0.04 1.87 2.23 3i28A1 LYS 474 HB3 0.05 -0.00 -0.04 -0.04 1.79 1.76 3i28A1 LYS 474 HG2 0.04 -0.00 0.05 -0.04 1.46 1.51 3i28A1 LYS 474 HG3 0.38 0.02 0.09 -0.04 1.46 1.90 3i28A1 LYS 474 HD2 0.17 -0.04 -0.04 -0.04 1.69 1.74 3i28A1 LYS 474 HD3 0.10 0.00 0.01 -0.04 1.68 1.74 3i28A1 LYS 474 HE2 0.24 -0.01 -0.00 -0.04 2.99 3.17 3i28A1 LYS 474 HE3 0.12 -0.03 -0.01 -0.04 2.99 3.02 3i28A1 TRP 475 H 0.22 0.38 -0.21 -0.55 7.97 7.81 3i28A1 TRP 475 HA -0.07 0.06 0.47 -0.75 4.62 4.33 3i28A1 TRP 475 HB2 -0.13 0.00 0.15 -0.04 3.23 3.21 3i28A1 TRP 475 HB3 -0.21 0.03 0.17 -0.04 3.23 3.18 3i28A1 TRP 475 HD1 -0.10 0.01 0.05 -0.04 7.22 7.13 3i28A1 TRP 475 HE1 -0.30 0.05 -0.01 -0.04 10.20 9.90 3i28A1 TRP 475 HE3 -0.56 -0.01 -0.06 -0.04 7.59 6.91 3i28A1 TRP 475 HZ2 -0.79 0.07 -0.05 -0.04 7.44 6.63 3i28A1 TRP 475 HZ3 -0.53 -0.01 -0.22 -0.04 7.13 6.34 3i28A1 TRP 475 HH2 -0.33 0.05 -0.16 -0.04 7.19 6.72 3i28A1 ALA 476 H 0.05 0.61 -0.10 -0.55 8.40 8.41 3i28A1 ALA 476 HA -0.13 0.04 0.34 -0.75 4.34 3.83 3i28A1 ALA 476 HB3 0.07 -0.01 0.11 -0.04 1.41 1.54 3i28A1 CYS 477 H -0.25 0.46 -0.34 -0.55 8.50 7.83 3i28A1 CYS 477 HA -0.19 0.01 0.41 -0.75 4.58 4.06 3i28A1 CYS 477 HB2 -0.41 0.17 0.15 -0.04 2.97 2.84 3i28A1 CYS 477 HB3 -0.29 -0.05 0.03 -0.04 2.97 2.62 3i28A1 LYS 478 H -0.11 0.39 -0.34 -0.55 8.42 7.81 3i28A1 LYS 478 HA -0.07 -0.00 0.43 -0.75 4.32 3.92 3i28A1 LYS 478 HB2 -0.05 0.15 0.08 -0.04 1.87 2.01 3i28A1 LYS 478 HB3 -0.03 -0.06 0.12 -0.04 1.79 1.78 3i28A1 LYS 478 HG2 -0.01 -0.07 0.07 -0.04 1.46 1.41 3i28A1 LYS 478 HG3 0.00 0.16 0.20 -0.04 1.46 1.79 3i28A1 LYS 478 HD2 0.18 0.01 0.06 -0.04 1.69 1.91 3i28A1 LYS 478 HD3 0.09 -0.03 0.04 -0.04 1.68 1.74 3i28A1 LYS 478 HE2 0.26 -0.05 0.00 -0.04 2.99 3.16 3i28A1 LYS 478 HE3 0.17 -0.05 0.01 -0.04 2.99 3.08 3i28A1 SER 479 H -0.13 0.50 -0.48 -0.55 8.46 7.80 3i28A1 SER 479 HA -0.25 0.15 0.75 -0.75 4.49 4.38 3i28A1 SER 479 HB2 -0.34 0.01 0.11 -0.04 3.95 3.69 3i28A1 SER 479 HB3 -0.62 -0.03 -0.01 -0.04 3.93 3.23 3i28A1 LEU 480 H -0.03 0.46 -0.23 -0.55 8.37 8.03 3i28A1 LEU 480 HA 0.26 0.07 0.25 -0.75 4.35 4.17 3i28A1 LEU 480 HB2 0.03 0.08 0.14 -0.04 1.64 1.86 3i28A1 LEU 480 HB3 0.17 -0.03 0.11 -0.04 1.64 1.85 3i28A1 LEU 480 HG -0.04 -0.00 0.12 -0.04 1.64 1.68 3i28A1 LEU 480 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.89 3i28A1 LEU 480 HD23 0.04 0.02 0.04 -0.04 0.89 0.96 3i28A1 GLY 481 H 0.02 0.08 -0.43 -0.55 8.43 7.56 3i28A1 GLY 481 HA2 0.01 0.11 0.73 -0.51 4.01 4.36 3i28A1 GLY 481 HA3 -0.00 -0.07 0.28 -0.51 4.01 3.71 3i28A1 ARG 482 H 0.08 0.48 -0.09 -0.55 8.46 8.38 3i28A1 ARG 482 HA -0.01 0.06 0.65 -0.75 4.34 4.28 3i28A1 ARG 482 HB2 -0.02 0.05 0.06 -0.04 1.90 1.95 3i28A1 ARG 482 HB3 -0.05 0.06 0.15 -0.04 1.80 1.92 3i28A1 ARG 482 HG2 -0.10 -0.05 0.02 -0.04 1.67 1.50 3i28A1 ARG 482 HG3 -0.11 -0.11 0.09 -0.04 1.67 1.50 3i28A1 ARG 482 HD2 -0.35 0.01 0.09 -0.04 3.22 2.93 3i28A1 ARG 482 HD3 -0.23 0.06 0.11 -0.04 3.22 3.12 3i28A1 LYS 483 H 0.00 0.14 0.24 -0.55 8.42 8.26 3i28A1 LYS 483 HA 0.16 0.21 0.75 -0.75 4.32 4.69 3i28A1 LYS 483 HB2 -0.02 -0.12 0.05 -0.04 1.87 1.73 3i28A1 LYS 483 HB3 -0.02 0.13 0.05 -0.04 1.79 1.91 3i28A1 LYS 483 HG2 -0.13 0.10 0.13 -0.04 1.46 1.52 3i28A1 LYS 483 HG3 -0.10 -0.03 -0.23 -0.04 1.46 1.06 3i28A1 LYS 483 HD2 -0.09 -0.10 -0.02 -0.04 1.69 1.45 3i28A1 LYS 483 HD3 -0.12 0.02 -0.03 -0.04 1.68 1.52 3i28A1 LYS 483 HE2 -0.27 0.19 0.07 -0.04 2.99 2.94 3i28A1 LYS 483 HE3 -0.19 -0.05 -0.01 -0.04 2.99 2.71 3i28A1 ILE 484 H 0.03 0.58 0.25 -0.55 8.25 8.56 3i28A1 ILE 484 HA 0.01 0.12 0.88 -0.75 4.18 4.44 3i28A1 ILE 484 HB -0.05 0.01 0.12 -0.04 1.89 1.93 3i28A1 ILE 484 HG12 -0.05 0.05 -0.16 -0.04 1.49 1.28 3i28A1 ILE 484 HG13 -0.21 -0.00 -0.15 -0.04 1.21 0.80 3i28A1 ILE 484 HG23 0.14 -0.00 -0.18 -0.04 0.93 0.84 3i28A1 ILE 484 HD13 -0.25 -0.01 -0.07 -0.04 0.88 0.52 3i28A1 LEU 485 H 0.06 0.13 0.14 -0.55 8.37 8.16 3i28A1 LEU 485 HA 0.15 0.17 0.85 -0.75 4.35 4.76 3i28A1 LEU 485 HB2 0.07 0.02 0.01 -0.04 1.64 1.69 3i28A1 LEU 485 HB3 0.14 -0.02 0.11 -0.04 1.64 1.82 3i28A1 LEU 485 HG 0.02 -0.01 -0.52 -0.04 1.64 1.09 3i28A1 LEU 485 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 3i28A1 LEU 485 HD23 0.00 0.04 -0.08 -0.04 0.89 0.82 3i28A1 ILE 486 H 0.11 -0.05 0.03 -0.55 8.25 7.79 3i28A1 ILE 486 HA 0.10 0.17 0.77 -0.75 4.18 4.46 3i28A1 ILE 486 HB 0.11 0.20 0.08 -0.04 1.89 2.24 3i28A1 ILE 486 HG12 0.12 -0.17 0.00 -0.04 1.49 1.40 3i28A1 ILE 486 HG13 0.17 0.08 -0.36 -0.04 1.21 1.06 3i28A1 ILE 486 HG23 0.08 -0.00 0.04 -0.04 0.93 1.01 3i28A1 ILE 486 HD13 0.12 0.00 -0.08 -0.04 0.88 0.88 3i28A1 PRO 487 HA 0.23 0.02 0.37 -0.51 4.44 4.55 3i28A1 PRO 487 HB2 0.14 -0.07 0.13 -0.04 2.28 2.44 3i28A1 PRO 487 HB3 0.12 -0.02 0.11 -0.04 2.02 2.19 3i28A1 PRO 487 HG2 0.01 0.25 0.24 -0.04 2.03 2.49 3i28A1 PRO 487 HG3 0.05 -0.02 0.16 -0.04 2.03 2.17 3i28A1 PRO 487 HD2 0.09 0.27 0.26 -0.04 3.68 4.26 3i28A1 PRO 487 HD3 0.08 0.08 0.27 -0.04 3.65 4.04 3i28A1 ALA 488 H 0.35 0.22 0.20 -0.55 8.40 8.62 3i28A1 ALA 488 HA 0.30 0.35 1.01 -0.75 4.34 5.24 3i28A1 ALA 488 HB3 0.34 -0.00 -0.11 -0.04 1.41 1.59 3i28A1 LEU 489 H -0.19 0.51 0.38 -0.55 8.37 8.52 3i28A1 LEU 489 HA -0.18 0.30 0.93 -0.75 4.35 4.65 3i28A1 LEU 489 HB2 -2.20 0.03 -0.20 -0.04 1.64 -0.77 3i28A1 LEU 489 HB3 -1.19 -0.12 0.06 -0.04 1.64 0.35 3i28A1 LEU 489 HG -1.02 0.03 -0.18 -0.04 1.64 0.43 3i28A1 LEU 489 HD13 -0.58 -0.03 -0.26 -0.04 0.93 0.03 3i28A1 LEU 489 HD23 -0.18 0.01 -0.45 -0.04 0.89 0.23 3i28A1 MET 490 H -0.00 0.71 0.34 -0.55 8.47 8.97 3i28A1 MET 490 HA 0.15 0.16 0.95 -0.75 4.52 5.03 3i28A1 MET 490 HB2 0.24 0.01 -0.01 -0.04 2.15 2.36 3i28A1 MET 490 HB3 0.09 0.04 0.16 -0.04 2.03 2.28 3i28A1 MET 490 HG2 0.08 -0.01 -0.08 -0.04 2.63 2.58 3i28A1 MET 490 HG3 0.09 -0.06 -0.35 -0.04 2.56 2.20 3i28A1 MET 490 HE3 0.11 -0.04 -0.59 -0.04 2.10 1.54 3i28A1 VAL 491 H 0.02 0.70 0.26 -0.55 8.24 8.67 3i28A1 VAL 491 HA 0.01 0.26 1.07 -0.75 4.13 4.72 3i28A1 VAL 491 HB -0.01 -0.10 0.13 -0.04 2.12 2.10 3i28A1 VAL 491 HG13 -0.02 -0.02 -0.23 -0.04 0.97 0.66 3i28A1 VAL 491 HG23 -0.08 0.02 -0.22 -0.04 0.95 0.63 3i28A1 THR 492 H 0.08 0.61 0.32 -0.55 8.28 8.73 3i28A1 THR 492 HA 0.04 0.17 0.97 -0.75 4.39 4.81 3i28A1 THR 492 HB 0.15 -0.03 0.06 -0.04 4.32 4.45 3i28A1 THR 492 HG23 0.07 0.05 -0.08 -0.04 1.22 1.22 3i28A1 ALA 493 H -0.02 0.31 0.19 -0.55 8.40 8.33 3i28A1 ALA 493 HA -0.23 0.17 1.01 -0.75 4.34 4.54 3i28A1 ALA 493 HB3 -0.11 0.04 -0.01 -0.04 1.41 1.28 3i28A1 GLU 494 H -0.27 0.56 0.30 -0.55 8.60 8.64 3i28A1 GLU 494 HA 0.10 0.05 0.30 -0.75 4.29 3.99 3i28A1 GLU 494 HB2 0.03 0.04 0.16 -0.04 2.09 2.28 3i28A1 GLU 494 HB3 -0.05 -0.24 0.28 -0.04 1.99 1.95 3i28A1 GLU 494 HG2 0.05 0.06 -0.12 -0.04 2.34 2.29 3i28A1 GLU 494 HG3 0.12 0.05 0.06 -0.04 2.34 2.54 3i28A1 LYS 495 H -0.16 0.46 -0.15 -0.55 8.42 8.01 3i28A1 LYS 495 HA -0.37 0.25 0.69 -0.75 4.32 4.13 3i28A1 LYS 495 HB2 -0.21 -0.05 -0.44 -0.04 1.87 1.12 3i28A1 LYS 495 HB3 -0.42 0.01 0.06 -0.04 1.79 1.40 3i28A1 LYS 495 HG2 -0.05 -0.18 -0.18 -0.04 1.46 1.01 3i28A1 LYS 495 HG3 -0.02 -0.04 -0.16 -0.04 1.46 1.20 3i28A1 LYS 495 HD2 0.21 0.04 -0.06 -0.04 1.69 1.84 3i28A1 LYS 495 HD3 0.12 0.12 -0.14 -0.04 1.68 1.73 3i28A1 LYS 495 HE2 0.12 0.07 -0.04 -0.04 2.99 3.09 3i28A1 LYS 495 HE3 0.06 -0.07 -0.04 -0.04 2.99 2.90 3i28A1 ASP 496 H -0.20 0.50 -0.28 -0.55 8.40 7.87 3i28A1 ASP 496 HA -0.26 -0.06 0.74 -0.75 4.63 4.29 3i28A1 ASP 496 HB2 -0.10 0.06 -0.06 -0.04 2.71 2.57 3i28A1 ASP 496 HB3 -0.05 0.31 0.11 -0.04 2.70 3.03 3i28A1 PHE 497 H -0.12 0.16 0.09 -0.55 8.34 7.92 3i28A1 PHE 497 HA 0.03 0.18 0.23 -0.75 4.62 4.30 3i28A1 PHE 497 HB2 0.03 -0.01 0.07 -0.04 3.15 3.20 3i28A1 PHE 497 HB3 0.03 0.00 0.14 -0.04 3.06 3.19 3i28A1 PHE 497 HD2 0.03 0.01 -0.03 -0.04 7.28 7.25 3i28A1 PHE 497 HE2 0.03 0.05 0.03 -0.04 7.38 7.44 3i28A1 PHE 497 HZ 0.03 -0.03 -0.00 -0.04 7.32 7.27 3i28A1 VAL 498 H 0.06 -0.10 -0.38 -0.55 8.24 7.26 3i28A1 VAL 498 HA 0.21 0.24 0.94 -0.75 4.13 4.77 3i28A1 VAL 498 HB -0.01 -0.11 0.08 -0.04 2.12 2.05 3i28A1 VAL 498 HG13 0.28 0.02 -0.14 -0.04 0.97 1.09 3i28A1 VAL 498 HG23 0.08 0.01 -0.05 -0.04 0.95 0.95 3i28A1 LEU 499 H 0.06 -0.03 -0.07 -0.55 8.37 7.78 3i28A1 LEU 499 HA 0.10 0.18 0.72 -0.75 4.35 4.59 3i28A1 LEU 499 HB2 0.05 -0.10 0.17 -0.04 1.64 1.72 3i28A1 LEU 499 HB3 0.03 0.27 0.03 -0.04 1.64 1.93 3i28A1 LEU 499 HG 0.02 -0.11 -0.04 -0.04 1.64 1.47 3i28A1 LEU 499 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 3i28A1 LEU 499 HD23 -0.01 0.05 -0.08 -0.04 0.89 0.81 3i28A1 VAL 500 H 0.07 0.26 -0.22 -0.55 8.24 7.80 3i28A1 VAL 500 HA 0.03 0.35 0.37 -0.75 4.13 4.13 3i28A1 VAL 500 HB 0.07 0.07 -0.06 -0.04 2.12 2.16 3i28A1 VAL 500 HG13 0.01 -0.06 -0.03 -0.04 0.97 0.85 3i28A1 VAL 500 HG23 0.06 -0.02 0.05 -0.04 0.95 0.99 3i28A1 PRO 501 HA 0.05 0.10 0.41 -0.51 4.44 4.49 3i28A1 PRO 501 HB2 0.05 0.02 0.01 -0.04 2.28 2.31 3i28A1 PRO 501 HB3 0.11 0.00 0.02 -0.04 2.02 2.12 3i28A1 PRO 501 HG2 0.16 0.01 -0.01 -0.04 2.03 2.14 3i28A1 PRO 501 HG3 0.11 -0.05 -0.18 -0.04 2.03 1.87 3i28A1 PRO 501 HD2 0.05 0.08 0.23 -0.04 3.68 4.00 3i28A1 PRO 501 HD3 0.02 0.33 0.27 -0.04 3.65 4.23 3i28A1 GLN 502 H 0.01 0.13 -0.27 -0.55 8.47 7.79 3i28A1 GLN 502 HA -0.04 0.10 0.39 -0.75 4.36 4.05 3i28A1 GLN 502 HB2 -0.04 0.03 0.08 -0.04 2.15 2.18 3i28A1 GLN 502 HB3 -0.02 -0.00 0.06 -0.04 2.02 2.02 3i28A1 GLN 502 HG2 -0.01 0.01 -0.03 -0.04 2.40 2.32 3i28A1 GLN 502 HG3 -0.02 -0.05 -0.13 -0.04 2.39 2.15 3i28A1 GLN 502 HE21 -0.04 0.03 -0.14 -0.04 6.97 6.78 3i28A1 GLN 502 HE22 -0.04 0.02 -0.44 -0.04 7.69 7.19 3i28A1 MET 503 H -0.00 0.37 -0.38 -0.55 8.47 7.91 3i28A1 MET 503 HA -0.03 0.05 0.42 -0.75 4.52 4.21 3i28A1 MET 503 HB2 0.02 0.30 0.05 -0.04 2.15 2.48 3i28A1 MET 503 HB3 0.00 -0.00 -0.03 -0.04 2.03 1.96 3i28A1 MET 503 HG2 -0.02 0.00 0.05 -0.04 2.63 2.62 3i28A1 MET 503 HG3 0.00 -0.09 0.05 -0.04 2.56 2.49 3i28A1 MET 503 HE3 0.10 -0.00 -0.01 -0.04 2.10 2.15 3i28A1 SER 504 H -0.02 0.42 -0.48 -0.55 8.46 7.83 3i28A1 SER 504 HA -0.04 0.14 0.62 -0.75 4.49 4.46 3i28A1 SER 504 HB2 0.01 -0.06 0.08 -0.04 3.95 3.93 3i28A1 SER 504 HB3 0.02 0.01 -0.04 -0.04 3.93 3.88 3i28A1 GLN 505 H -0.12 0.46 -0.36 -0.55 8.47 7.90 3i28A1 GLN 505 HA -0.10 0.04 0.20 -0.75 4.36 3.75 3i28A1 GLN 505 HB2 -0.23 -0.04 0.07 -0.04 2.15 1.92 3i28A1 GLN 505 HB3 -0.15 -0.03 0.15 -0.04 2.02 1.94 3i28A1 GLN 505 HG2 -0.32 0.19 0.09 -0.04 2.40 2.32 3i28A1 GLN 505 HG3 -1.16 -0.03 -0.12 -0.04 2.39 1.04 3i28A1 GLN 505 HE21 -0.06 -0.06 -0.01 -0.04 6.97 6.79 3i28A1 GLN 505 HE22 -0.14 0.02 -0.01 -0.04 7.69 7.53 3i28A1 HIS 506 H -0.09 0.17 -0.34 -0.55 8.41 7.62 3i28A1 HIS 506 HA 0.03 0.22 0.88 -0.75 4.63 5.00 3i28A1 HIS 506 HB2 0.05 0.07 0.01 -0.04 3.26 3.36 3i28A1 HIS 506 HB3 0.08 -0.01 0.14 -0.04 3.20 3.37 3i28A1 HIS 506 HD2 0.01 0.04 -0.07 -0.04 6.97 6.91 3i28A1 HIS 506 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.67 3i28A1 MET 507 H 0.04 0.50 -0.17 -0.55 8.47 8.29 3i28A1 MET 507 HA 0.17 0.09 0.29 -0.75 4.52 4.32 3i28A1 MET 507 HB2 -0.01 0.09 0.10 -0.04 2.15 2.29 3i28A1 MET 507 HB3 -0.06 -0.01 0.05 -0.04 2.03 1.96 3i28A1 MET 507 HG2 -0.11 0.19 0.16 -0.04 2.63 2.82 3i28A1 MET 507 HG3 -0.04 0.01 0.12 -0.04 2.56 2.61 3i28A1 MET 507 HE3 -0.48 0.04 0.00 -0.04 2.10 1.62 3i28A1 GLU 508 H 0.06 0.15 -0.36 -0.55 8.60 7.90 3i28A1 GLU 508 HA 0.02 0.25 0.27 -0.75 4.29 4.08 3i28A1 GLU 508 HB2 0.02 -0.01 -0.11 -0.04 2.09 1.95 3i28A1 GLU 508 HB3 0.01 0.10 0.04 -0.04 1.99 2.10 3i28A1 GLU 508 HG2 0.03 -0.08 -0.02 -0.04 2.34 2.23 3i28A1 GLU 508 HG3 0.02 0.00 -0.00 -0.04 2.34 2.32 3i28A1 ASP 509 H 0.09 0.47 -0.28 -0.55 8.40 8.13 3i28A1 ASP 509 HA -0.11 0.03 0.46 -0.75 4.63 4.26 3i28A1 ASP 509 HB2 0.03 0.10 0.09 -0.04 2.71 2.90 3i28A1 ASP 509 HB3 -0.30 -0.03 0.05 -0.04 2.70 2.38 3i28A1 TRP 510 H 0.27 0.34 -0.27 -0.55 7.97 7.76 3i28A1 TRP 510 HA -0.02 0.19 0.72 -0.75 4.62 4.76 3i28A1 TRP 510 HB2 0.12 0.05 0.08 -0.04 3.23 3.44 3i28A1 TRP 510 HB3 0.08 -0.05 0.05 -0.04 3.23 3.26 3i28A1 TRP 510 HD1 0.02 0.03 -0.06 -0.04 7.22 7.17 3i28A1 TRP 510 HE1 -0.04 -0.05 -0.04 -0.04 10.20 10.02 3i28A1 TRP 510 HE3 0.07 0.04 0.06 -0.04 7.59 7.73 3i28A1 TRP 510 HZ2 -0.03 -0.06 -0.01 -0.04 7.44 7.30 3i28A1 TRP 510 HZ3 0.02 0.13 -0.02 -0.04 7.13 7.22 3i28A1 TRP 510 HH2 -0.01 0.02 0.11 -0.04 7.19 7.27 3i28A1 ILE 511 H 0.08 0.27 -0.11 -0.55 8.25 7.94 3i28A1 ILE 511 HA -0.01 0.37 0.94 -0.75 4.18 4.72 3i28A1 ILE 511 HB -0.00 -0.08 0.11 -0.04 1.89 1.88 3i28A1 ILE 511 HG12 -0.11 0.05 -0.35 -0.04 1.49 1.04 3i28A1 ILE 511 HG13 0.03 0.13 -0.04 -0.04 1.21 1.29 3i28A1 ILE 511 HG23 0.07 -0.01 -0.05 -0.04 0.93 0.90 3i28A1 ILE 511 HD13 -0.52 -0.03 -0.06 -0.04 0.88 0.22 3i28A1 PRO 512 HA -0.11 0.15 0.39 -0.51 4.44 4.35 3i28A1 PRO 512 HB2 -0.96 -0.01 0.02 -0.04 2.28 1.30 3i28A1 PRO 512 HB3 -0.24 -0.02 0.07 -0.04 2.02 1.78 3i28A1 PRO 512 HG2 -0.28 0.00 0.02 -0.04 2.03 1.73 3i28A1 PRO 512 HG3 -0.17 0.06 0.01 -0.04 2.03 1.89 3i28A1 PRO 512 HD2 -0.15 0.28 0.12 -0.04 3.68 3.90 3i28A1 PRO 512 HD3 -0.09 0.16 -0.49 -0.04 3.65 3.18 3i28A1 HIS 513 H -0.29 0.17 -0.23 -0.55 8.41 7.51 3i28A1 HIS 513 HA 0.05 0.14 0.61 -0.75 4.63 4.68 3i28A1 HIS 513 HB2 0.08 0.04 -0.04 -0.04 3.26 3.30 3i28A1 HIS 513 HB3 0.06 -0.03 0.10 -0.04 3.20 3.30 3i28A1 HIS 513 HD2 0.05 0.13 -0.03 -0.04 6.97 7.08 3i28A1 HIS 513 HE1 0.01 -0.04 -0.03 -0.04 7.75 7.65 3i28A1 LEU 514 H 0.05 0.46 -0.42 -0.55 8.37 7.92 3i28A1 LEU 514 HA 0.14 0.01 0.38 -0.75 4.35 4.13 3i28A1 LEU 514 HB2 0.05 0.16 0.09 -0.04 1.64 1.90 3i28A1 LEU 514 HB3 0.05 -0.06 0.01 -0.04 1.64 1.60 3i28A1 LEU 514 HG 0.03 -0.09 -0.11 -0.04 1.64 1.42 3i28A1 LEU 514 HD13 0.05 -0.04 -0.34 -0.04 0.93 0.56 3i28A1 LEU 514 HD23 0.16 0.00 -0.16 -0.04 0.89 0.86 3i28A1 LYS 515 H 0.13 0.55 0.42 -0.55 8.42 8.96 3i28A1 LYS 515 HA 0.09 0.13 0.89 -0.75 4.32 4.68 3i28A1 LYS 515 HB2 0.09 -0.02 0.15 -0.04 1.87 2.05 3i28A1 LYS 515 HB3 0.13 -0.05 0.11 -0.04 1.79 1.94 3i28A1 LYS 515 HG2 0.20 0.19 0.04 -0.04 1.46 1.85 3i28A1 LYS 515 HG3 0.35 -0.04 0.04 -0.04 1.46 1.77 3i28A1 LYS 515 HD2 0.17 -0.06 0.04 -0.04 1.69 1.80 3i28A1 LYS 515 HD3 0.13 0.03 0.05 -0.04 1.68 1.85 3i28A1 LYS 515 HE2 0.11 -0.04 0.01 -0.04 2.99 3.02 3i28A1 LYS 515 HE3 0.15 0.07 0.01 -0.04 2.99 3.18 3i28A1 ARG 516 H 0.05 0.21 0.20 -0.55 8.46 8.37 3i28A1 ARG 516 HA 0.01 0.23 1.18 -0.75 4.34 5.00 3i28A1 ARG 516 HB2 0.03 -0.05 0.02 -0.04 1.90 1.86 3i28A1 ARG 516 HB3 0.04 0.03 0.06 -0.04 1.80 1.88 3i28A1 ARG 516 HG2 0.04 0.04 -0.05 -0.04 1.67 1.65 3i28A1 ARG 516 HG3 0.04 0.01 -0.43 -0.04 1.67 1.25 3i28A1 ARG 516 HD2 0.02 -0.02 -0.08 -0.04 3.22 3.10 3i28A1 ARG 516 HD3 0.02 -0.04 -0.06 -0.04 3.22 3.09 3i28A1 GLY 517 H 0.01 0.70 0.44 -0.55 8.43 9.04 3i28A1 GLY 517 HA2 0.05 0.16 0.60 -0.51 4.01 4.30 3i28A1 GLY 517 HA3 0.02 -0.00 0.36 -0.51 4.01 3.88 3i28A1 HIS 518 H 0.08 0.29 0.16 -0.55 8.41 8.40 3i28A1 HIS 518 HA -0.01 0.21 0.84 -0.75 4.63 4.92 3i28A1 HIS 518 HB2 0.00 0.08 -0.17 -0.04 3.26 3.13 3i28A1 HIS 518 HB3 0.00 -0.00 0.01 -0.04 3.20 3.16 3i28A1 HIS 518 HD2 -0.00 -0.02 -0.22 -0.04 6.97 6.68 3i28A1 HIS 518 HE1 -0.01 -0.00 -0.18 -0.04 7.75 7.52 3i28A1 ILE 519 H -0.47 0.65 0.30 -0.55 8.25 8.18 3i28A1 ILE 519 HA -0.13 0.20 1.02 -0.75 4.18 4.53 3i28A1 ILE 519 HB -0.17 -0.08 0.18 -0.04 1.89 1.78 3i28A1 ILE 519 HG12 -0.06 0.08 -0.29 -0.04 1.49 1.18 3i28A1 ILE 519 HG13 -0.09 0.03 -0.19 -0.04 1.21 0.92 3i28A1 ILE 519 HG23 -0.09 0.04 -0.08 -0.04 0.93 0.77 3i28A1 ILE 519 HD13 -0.06 -0.01 -0.15 -0.04 0.88 0.63 3i28A1 GLU 520 H -0.08 0.21 0.12 -0.55 8.60 8.32 3i28A1 GLU 520 HA -0.12 0.02 0.85 -0.75 4.29 4.28 3i28A1 GLU 520 HB2 0.02 0.00 0.09 -0.04 2.09 2.17 3i28A1 GLU 520 HB3 0.09 0.04 0.08 -0.04 1.99 2.16 3i28A1 GLU 520 HG2 0.01 -0.02 0.14 -0.04 2.34 2.43 3i28A1 GLU 520 HG3 0.01 0.04 -0.01 -0.04 2.34 2.34 3i28A1 ASP 521 H -0.02 0.14 0.16 -0.55 8.40 8.14 3i28A1 ASP 521 HA -0.01 0.02 0.28 -0.75 4.63 4.17 3i28A1 ASP 521 HB2 -0.00 -0.02 -0.10 -0.04 2.71 2.55 3i28A1 ASP 521 HB3 -0.02 0.17 0.10 -0.04 2.70 2.91 3i28A1 CYS 522 H -0.10 0.02 -0.31 -0.55 8.50 7.56 3i28A1 CYS 522 HA -0.07 0.17 0.83 -0.75 4.58 4.76 3i28A1 CYS 522 HB2 -0.10 0.11 -0.24 -0.04 2.97 2.69 3i28A1 CYS 522 HB3 -0.14 -0.04 0.08 -0.04 2.97 2.82 3i28A1 GLY 523 H -0.05 0.12 0.00 -0.55 8.43 7.96 3i28A1 GLY 523 HA2 -0.21 0.28 0.11 -0.51 4.01 3.68 3i28A1 GLY 523 HA3 -0.05 0.02 0.31 -0.51 4.01 3.77 3i28A1 HIS 524 H -0.12 0.24 0.14 -0.55 8.41 8.12 3i28A1 HIS 524 HA -0.25 0.11 0.46 -0.75 4.63 4.19 3i28A1 HIS 524 HB2 -0.36 -0.08 0.17 -0.04 3.26 2.95 3i28A1 HIS 524 HB3 -0.88 0.11 0.14 -0.04 3.20 2.53 3i28A1 HIS 524 HD2 -3.08 0.08 -0.15 -0.04 6.97 3.77 3i28A1 HIS 524 HE1 -0.31 -0.04 0.06 -0.04 7.75 7.41 3i28A1 TRP 525 H -0.11 0.12 -0.23 -0.55 7.97 7.20 3i28A1 TRP 525 HA -0.26 0.12 0.51 -0.75 4.62 4.24 3i28A1 TRP 525 HB2 -0.12 0.01 0.05 -0.04 3.23 3.13 3i28A1 TRP 525 HB3 -0.26 0.02 0.02 -0.04 3.23 2.97 3i28A1 TRP 525 HD1 0.07 0.11 0.01 -0.04 7.22 7.37 3i28A1 TRP 525 HE1 0.19 0.28 0.17 -0.04 10.20 10.80 3i28A1 TRP 525 HE3 -0.11 -0.08 -0.11 -0.04 7.59 7.26 3i28A1 TRP 525 HZ2 0.25 0.06 -0.03 -0.04 7.44 7.68 3i28A1 TRP 525 HZ3 0.33 -0.03 -0.21 -0.04 7.13 7.17 3i28A1 TRP 525 HH2 0.39 0.11 0.03 -0.04 7.19 7.68 3i28A1 THR 526 H -0.35 0.49 -0.09 -0.55 8.28 7.78 3i28A1 THR 526 HA -0.13 0.02 -0.05 -0.75 4.39 3.47 3i28A1 THR 526 HB -0.30 -0.02 0.01 -0.04 4.32 3.97 3i28A1 THR 526 HG23 -0.10 0.01 -0.15 -0.04 1.22 0.94 3i28A1 GLN 527 H -0.42 0.08 -0.24 -0.55 8.47 7.33 3i28A1 GLN 527 HA -0.14 0.07 0.09 -0.75 4.36 3.63 3i28A1 GLN 527 HB2 -0.42 0.08 0.05 -0.04 2.15 1.81 3i28A1 GLN 527 HB3 -0.20 0.02 0.03 -0.04 2.02 1.83 3i28A1 GLN 527 HG2 -0.93 0.04 -0.09 -0.04 2.40 1.37 3i28A1 GLN 527 HG3 -0.41 -0.04 -0.09 -0.04 2.39 1.81 3i28A1 GLN 527 HE21 -1.05 -0.10 -0.09 -0.04 6.97 5.69 3i28A1 GLN 527 HE22 -3.28 0.06 -0.19 -0.04 7.69 4.24 3i28A1 MET 528 H -0.13 0.13 -0.18 -0.55 8.47 7.73 3i28A1 MET 528 HA -0.03 0.19 0.76 -0.75 4.52 4.69 3i28A1 MET 528 HB2 -0.01 0.14 0.06 -0.04 2.15 2.30 3i28A1 MET 528 HB3 -0.02 -0.01 0.01 -0.04 2.03 1.96 3i28A1 MET 528 HG2 -0.18 -0.13 -0.02 -0.04 2.63 2.27 3i28A1 MET 528 HG3 -0.06 0.08 -0.11 -0.04 2.56 2.42 3i28A1 MET 528 HE3 -1.04 -0.03 -0.07 -0.04 2.10 0.92 3i28A1 ASP 529 H -0.07 0.29 -0.20 -0.55 8.40 7.87 3i28A1 ASP 529 HA -0.03 0.05 0.54 -0.75 4.63 4.43 3i28A1 ASP 529 HB2 0.02 0.03 -0.14 -0.04 2.71 2.57 3i28A1 ASP 529 HB3 -0.06 -0.02 -0.07 -0.04 2.70 2.52 3i28A1 LYS 530 H -0.09 0.44 -0.10 -0.55 8.42 8.12 3i28A1 LYS 530 HA -0.09 0.24 0.77 -0.75 4.32 4.48 3i28A1 LYS 530 HB2 -0.08 -0.01 0.09 -0.04 1.87 1.84 3i28A1 LYS 530 HB3 -0.06 -0.13 0.12 -0.04 1.79 1.67 3i28A1 LYS 530 HG2 -0.06 -0.09 -0.44 -0.04 1.46 0.83 3i28A1 LYS 530 HG3 -0.07 0.00 -0.15 -0.04 1.46 1.20 3i28A1 LYS 530 HD2 -0.05 -0.08 -0.01 -0.04 1.69 1.51 3i28A1 LYS 530 HD3 -0.06 0.18 0.04 -0.04 1.68 1.80 3i28A1 LYS 530 HE2 -0.04 0.08 -0.10 -0.04 2.99 2.89 3i28A1 LYS 530 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.87 3i28A1 PRO 531 HA -0.06 0.07 0.36 -0.51 4.44 4.30 3i28A1 PRO 531 HB2 -0.24 0.05 -0.00 -0.04 2.28 2.05 3i28A1 PRO 531 HB3 -0.29 0.14 0.16 -0.04 2.02 1.98 3i28A1 PRO 531 HG2 -0.31 -0.09 0.09 -0.04 2.03 1.68 3i28A1 PRO 531 HG3 -0.75 0.13 0.05 -0.04 2.03 1.43 3i28A1 PRO 531 HD2 -0.19 0.27 -0.36 -0.04 3.68 3.36 3i28A1 PRO 531 HD3 -0.22 0.06 -0.55 -0.04 3.65 2.89 3i28A1 THR 532 H -0.11 0.20 -0.10 -0.55 8.28 7.71 3i28A1 THR 532 HA -0.02 0.10 0.41 -0.75 4.39 4.12 3i28A1 THR 532 HB -0.05 -0.05 0.04 -0.04 4.32 4.22 3i28A1 THR 532 HG23 -0.02 0.01 -0.12 -0.04 1.22 1.05 3i28A1 GLU 533 H -0.04 0.13 -0.27 -0.55 8.60 7.87 3i28A1 GLU 533 HA -0.00 0.09 0.49 -0.75 4.29 4.12 3i28A1 GLU 533 HB2 -0.03 -0.00 -0.07 -0.04 2.09 1.95 3i28A1 GLU 533 HB3 -0.02 0.02 0.06 -0.04 1.99 2.01 3i28A1 GLU 533 HG2 -0.05 0.26 0.09 -0.04 2.34 2.60 3i28A1 GLU 533 HG3 -0.05 0.00 0.02 -0.04 2.34 2.27 3i28A1 VAL 534 H -0.03 0.64 -0.05 -0.55 8.24 8.25 3i28A1 VAL 534 HA 0.01 -0.03 0.42 -0.75 4.13 3.78 3i28A1 VAL 534 HB 0.01 0.17 0.08 -0.04 2.12 2.33 3i28A1 VAL 534 HG13 0.10 -0.02 -0.28 -0.04 0.97 0.73 3i28A1 VAL 534 HG23 -0.04 -0.00 -0.18 -0.04 0.95 0.69 3i28A1 ASN 535 H 0.02 0.68 -0.21 -0.55 8.53 8.48 3i28A1 ASN 535 HA 0.07 -0.03 0.27 -0.75 4.76 4.32 3i28A1 ASN 535 HB2 0.03 0.12 0.13 -0.04 2.88 3.12 3i28A1 ASN 535 HB3 0.05 -0.03 -0.04 -0.04 2.79 2.73 3i28A1 ASN 535 HD21 0.10 0.39 0.03 -0.04 7.03 7.50 3i28A1 ASN 535 HD22 0.05 -0.06 0.00 -0.04 7.74 7.69 3i28A1 GLN 536 H 0.03 0.48 -0.16 -0.55 8.47 8.27 3i28A1 GLN 536 HA 0.05 0.03 0.44 -0.75 4.36 4.13 3i28A1 GLN 536 HB2 0.02 0.07 0.13 -0.04 2.15 2.33 3i28A1 GLN 536 HB3 0.02 0.04 0.15 -0.04 2.02 2.19 3i28A1 GLN 536 HG2 0.04 -0.02 0.04 -0.04 2.40 2.42 3i28A1 GLN 536 HG3 0.02 -0.02 0.00 -0.04 2.39 2.36 3i28A1 GLN 536 HE21 0.05 -0.00 -0.07 -0.04 6.97 6.90 3i28A1 GLN 536 HE22 0.04 -0.00 -0.04 -0.04 7.69 7.65 3i28A1 ILE 537 H 0.04 0.58 -0.16 -0.55 8.25 8.16 3i28A1 ILE 537 HA 0.07 0.02 0.40 -0.75 4.18 3.92 3i28A1 ILE 537 HB 0.03 0.09 0.13 -0.04 1.89 2.10 3i28A1 ILE 537 HG12 0.03 -0.02 0.03 -0.04 1.49 1.49 3i28A1 ILE 537 HG13 0.02 0.24 0.08 -0.04 1.21 1.50 3i28A1 ILE 537 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.70 3i28A1 ILE 537 HD13 0.00 -0.04 -0.09 -0.04 0.88 0.72 3i28A1 LEU 538 H 0.08 0.65 -0.10 -0.55 8.37 8.45 3i28A1 LEU 538 HA 0.21 -0.00 0.27 -0.75 4.35 4.08 3i28A1 LEU 538 HB2 0.08 0.09 0.02 -0.04 1.64 1.79 3i28A1 LEU 538 HB3 0.10 -0.02 -0.12 -0.04 1.64 1.56 3i28A1 LEU 538 HG 0.07 0.13 -0.03 -0.04 1.64 1.77 3i28A1 LEU 538 HD13 0.12 -0.02 -0.16 -0.04 0.93 0.82 3i28A1 LEU 538 HD23 0.02 -0.02 -0.17 -0.04 0.89 0.68 3i28A1 ILE 539 H 0.08 0.63 -0.18 -0.55 8.25 8.23 3i28A1 ILE 539 HA 0.04 0.03 0.37 -0.75 4.18 3.86 3i28A1 ILE 539 HB 0.07 0.09 0.11 -0.04 1.89 2.12 3i28A1 ILE 539 HG12 0.10 0.02 -0.04 -0.04 1.49 1.52 3i28A1 ILE 539 HG13 0.06 -0.07 -0.04 -0.04 1.21 1.11 3i28A1 ILE 539 HG23 0.09 0.00 -0.14 -0.04 0.93 0.84 3i28A1 ILE 539 HD13 0.07 -0.01 -0.16 -0.04 0.88 0.74 3i28A1 LYS 540 H 0.10 0.54 -0.11 -0.55 8.42 8.40 3i28A1 LYS 540 HA 0.07 0.03 0.46 -0.75 4.32 4.12 3i28A1 LYS 540 HB2 0.08 0.02 0.13 -0.04 1.87 2.05 3i28A1 LYS 540 HB3 0.12 0.09 0.12 -0.04 1.79 2.08 3i28A1 LYS 540 HG2 0.10 -0.00 -0.16 -0.04 1.46 1.36 3i28A1 LYS 540 HG3 0.07 -0.03 0.03 -0.04 1.46 1.49 3i28A1 LYS 540 HD2 0.06 -0.03 -0.01 -0.04 1.69 1.66 3i28A1 LYS 540 HD3 0.06 -0.02 -0.00 -0.04 1.68 1.68 3i28A1 LYS 540 HE2 0.06 -0.06 -0.01 -0.04 2.99 2.95 3i28A1 LYS 540 HE3 0.09 0.06 -0.00 -0.04 2.99 3.09 3i28A1 TRP 541 H 0.28 0.48 -0.29 -0.55 7.97 7.89 3i28A1 TRP 541 HA 0.02 0.03 0.33 -0.75 4.62 4.25 3i28A1 TRP 541 HB2 0.02 -0.02 -0.00 -0.04 3.23 3.19 3i28A1 TRP 541 HB3 -0.01 0.09 0.07 -0.04 3.23 3.35 3i28A1 TRP 541 HD1 0.04 0.01 -0.07 -0.04 7.22 7.16 3i28A1 TRP 541 HE1 0.05 0.03 -0.27 -0.04 10.20 9.96 3i28A1 TRP 541 HE3 -0.06 0.08 -0.15 -0.04 7.59 7.42 3i28A1 TRP 541 HZ2 0.02 0.08 -0.38 -0.04 7.44 7.12 3i28A1 TRP 541 HZ3 -0.10 -0.03 -0.28 -0.04 7.13 6.68 3i28A1 TRP 541 HH2 -0.04 -0.03 -0.61 -0.04 7.19 6.47 3i28A1 LEU 542 H 0.07 0.74 -0.07 -0.55 8.37 8.57 3i28A1 LEU 542 HA -0.72 -0.04 0.37 -0.75 4.35 3.21 3i28A1 LEU 542 HB2 -0.20 0.12 0.11 -0.04 1.64 1.63 3i28A1 LEU 542 HB3 -0.61 -0.02 -0.08 -0.04 1.64 0.89 3i28A1 LEU 542 HG 0.02 0.09 -0.02 -0.04 1.64 1.68 3i28A1 LEU 542 HD13 -0.47 -0.02 -0.21 -0.04 0.93 0.19 3i28A1 LEU 542 HD23 -0.47 -0.02 -0.14 -0.04 0.89 0.22 3i28A1 ASP 543 H -0.00 0.62 -0.18 -0.55 8.40 8.29 3i28A1 ASP 543 HA 0.06 0.03 0.35 -0.75 4.63 4.32 3i28A1 ASP 543 HB2 0.04 0.08 0.11 -0.04 2.71 2.90 3i28A1 ASP 543 HB3 0.03 -0.04 0.02 -0.04 2.70 2.67 3i28A1 SER 544 H -0.09 0.29 -0.47 -0.55 8.46 7.65 3i28A1 SER 544 HA -0.03 0.04 0.58 -0.75 4.49 4.33 3i28A1 SER 544 HB2 0.02 0.06 0.10 -0.04 3.95 4.09 3i28A1 SER 544 HB3 -0.06 0.08 0.19 -0.04 3.93 4.10 3i28A1 ASP 545 H -0.41 0.54 0.06 -0.55 8.40 8.04 3i28A1 ASP 545 HA -0.14 0.15 0.56 -0.75 4.63 4.45 3i28A1 ASP 545 HB2 -1.00 0.08 0.00 -0.04 2.71 1.75 3i28A1 ASP 545 HB3 -0.21 -0.03 0.02 -0.04 2.70 2.44 3i28A1 ALA 546 H -0.39 0.38 0.07 -0.55 8.40 7.92 3i28A1 ALA 546 HA -0.20 0.27 0.95 -0.75 4.34 4.61 3i28A1 ALA 546 HB3 -0.36 -0.03 -0.00 -0.04 1.41 0.98 3i28A1 ARG 547 H -0.04 0.49 0.12 -0.55 8.46 8.48 3i28A1 ARG 547 HA 0.02 -0.03 0.27 -0.75 4.34 3.85 3i28A1 ARG 547 HB2 0.21 -0.07 0.01 -0.04 1.90 2.01 3i28A1 ARG 547 HB3 0.02 0.12 0.01 -0.04 1.80 1.91 3i28A1 ARG 547 HG2 -0.14 0.01 0.04 -0.04 1.67 1.53 3i28A1 ARG 547 HG3 -0.05 0.05 -0.01 -0.04 1.67 1.62 3i28A1 ARG 547 HD2 -0.04 0.02 0.21 -0.04 3.22 3.37 3i28A1 ARG 547 HD3 -0.06 -0.03 0.08 -0.04 3.22 3.17 3i28A1 ASN 548 H -0.07 -0.01 -0.85 -0.55 8.53 7.06 3i28A1 ASN 548 HA -0.04 0.10 0.01 -0.75 4.76 4.08 3i28A1 ASN 548 HB2 -0.03 0.03 -0.12 -0.04 2.88 2.72 3i28A1 ASN 548 HB3 -0.03 0.28 -0.06 -0.04 2.79 2.94 3i28A1 ASN 548 HD21 -0.02 -0.09 0.02 -0.04 7.03 6.90 3i28A1 ASN 548 HD22 -0.02 0.04 0.00 -0.04 7.74 7.72