============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 60 rings ring int. center anis. iso. PHE 26 1.000 -22.009 9.177 -30.498 -99.200 -91.000 HIS 36 0.900 -20.483 17.400 -46.204 -99.200 -91.000 HIS 37 0.900 -20.172 21.886 -41.622 -99.200 -91.000 PHE 41 1.000 -23.373 19.725 -36.453 -99.200 -91.000 PHE 49 1.000 -30.351 13.479 -27.975 -99.200 -91.000 PHE 62 1.000 -21.666 27.624 -29.972 -99.200 -91.000 HIS 95 0.900 -11.473 23.644 -34.211 -99.200 -91.000 HIS 99 0.900 -7.752 20.604 -32.680 -99.200 -91.000 TYR 116 0.840 -4.740 23.653 -33.930 -99.200 -91.000 TYR 127 0.840 -2.375 28.784 -18.319 -99.200 -91.000 TYR 132 0.840 -4.132 26.777 -23.025 -99.200 -91.000 PHE 135 1.000 4.406 31.837 -25.717 -99.200 -91.000 PHE 150 1.000 3.692 19.322 -54.856 -99.200 -91.000 TYR 153 0.840 0.744 22.853 -60.035 -99.200 -91.000 HIS 158 0.900 -8.958 18.798 -51.362 -99.200 -91.000 TYR 163 0.840 -4.150 9.303 -50.987 -99.200 -91.000 TYR 179 0.840 14.185 26.139 -42.484 -99.200 -91.000 PHE 188 1.000 4.431 26.209 -43.731 -99.200 -91.000 TYR 199 0.840 4.466 17.331 -61.037 -99.200 -91.000 TYR 210 0.840 13.619 13.107 -48.389 -99.200 -91.000 TYR 215 0.840 14.021 22.565 -48.257 -99.200 -91.000 PHE 217 1.000 6.164 17.351 -42.151 -99.200 -91.000 HIS 230 0.900 12.212 32.872 -26.918 -99.200 -91.000 PHE 263 1.000 6.220 13.863 -30.394 -99.200 -91.000 TYR 264 0.840 3.488 13.284 -22.987 -99.200 -91.000 PHE 270 1.000 -10.100 11.278 -28.076 -99.200 -91.000 TRP 280 1.040 -13.126 17.171 -20.350 -99.200 -91.000 TRP6 280 1.020 -10.843 17.677 -20.059 -99.200 -91.000 HIS 286 0.900 -22.112 24.794 -16.644 -99.200 -91.000 TRP 291 1.040 -22.976 29.476 -14.895 -99.200 -91.000 TRP6 291 1.020 -24.580 27.756 -14.606 -99.200 -91.000 TYR 303 0.840 -12.924 32.662 -29.043 -99.200 -91.000 TRP 312 1.040 -9.226 24.960 -18.309 -99.200 -91.000 TRP6 312 1.020 -9.853 26.691 -19.787 -99.200 -91.000 TYR 327 0.840 42.786 36.742 -34.682 -99.200 -91.000 PHE 330 1.000 41.353 43.982 -32.002 -99.200 -91.000 TYR 342 0.840 15.167 19.718 -35.929 -99.200 -91.000 TYR 362 0.840 23.072 39.899 -45.777 -99.200 -91.000 PHE 369 1.000 24.432 49.458 -46.478 -99.200 -91.000 TYR 375 0.840 37.409 43.389 -38.841 -99.200 -91.000 PHE 377 1.000 38.862 40.584 -35.388 -99.200 -91.000 TYR 390 0.840 31.844 39.895 -25.140 -99.200 -91.000 TYR 408 0.840 16.049 58.899 -33.195 -99.200 -91.000 HIS 418 0.900 13.602 47.610 -43.407 -99.200 -91.000 HIS 424 0.900 18.143 40.765 -38.330 -99.200 -91.000 PHE 432 1.000 19.104 45.894 -33.211 -99.200 -91.000 PHE 434 1.000 24.784 53.019 -26.082 -99.200 -91.000 TYR 439 0.840 29.326 48.271 -31.847 -99.200 -91.000 PHE 443 1.000 21.943 41.723 -41.044 -99.200 -91.000 PHE 462 1.000 12.106 46.407 -32.824 -99.200 -91.000 HIS 470 0.900 11.720 44.835 -24.097 -99.200 -91.000 HIS 471 0.900 1.356 43.434 -23.576 -99.200 -91.000 PHE 474 1.000 4.010 47.940 -29.201 -99.200 -91.000 TRP 478 1.040 5.087 50.879 -33.194 -99.200 -91.000 TRP6 478 1.020 6.336 49.430 -34.583 -99.200 -91.000 PHE 481 1.000 11.642 50.286 -35.290 -99.200 -91.000 TYR 485 0.840 11.618 52.239 -41.072 -99.200 -91.000 TYR 489 0.840 13.578 53.515 -46.983 -99.200 -91.000 TRP 492 1.040 7.458 57.913 -42.265 -99.200 -91.000 TRP6 492 1.020 7.977 60.172 -42.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vwbB1 MET 1 HA 0.03 0.04 0.20 -0.75 4.52 4.03 2vwbB1 MET 1 HB2 0.03 0.04 0.06 -0.04 2.15 2.24 2vwbB1 MET 1 HB3 0.02 -0.10 -0.03 -0.04 2.03 1.88 2vwbB1 MET 1 HG2 -0.02 -0.08 -0.05 -0.04 2.63 2.44 2vwbB1 MET 1 HG3 0.02 0.06 0.05 -0.04 2.56 2.65 2vwbB1 MET 1 HE3 0.05 0.02 -0.02 -0.04 2.10 2.11 2vwbB1 ILE 2 H 0.00 0.21 0.10 -0.55 8.25 8.01 2vwbB1 ILE 2 HA 0.03 0.10 0.63 -0.75 4.18 4.19 2vwbB1 ILE 2 HB 0.03 0.04 0.17 -0.04 1.89 2.09 2vwbB1 ILE 2 HG12 0.03 0.06 -0.18 -0.04 1.49 1.36 2vwbB1 ILE 2 HG13 0.03 -0.10 -0.46 -0.04 1.21 0.64 2vwbB1 ILE 2 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 2vwbB1 ILE 2 HD13 0.04 0.03 -0.11 -0.04 0.88 0.80 2vwbB1 CYS 3 H 0.03 0.54 0.29 -0.55 8.50 8.81 2vwbB1 CYS 3 HA -0.01 0.08 1.14 -0.75 4.58 5.03 2vwbB1 CYS 3 HB2 -0.08 0.01 -0.17 -0.04 2.97 2.68 2vwbB1 CYS 3 HB3 -0.02 -0.02 -0.05 -0.04 2.97 2.85 2vwbB1 LEU 4 H 0.01 0.78 0.43 -0.55 8.37 9.04 2vwbB1 LEU 4 HA 0.04 0.25 1.18 -0.75 4.35 5.07 2vwbB1 LEU 4 HB2 0.03 -0.01 0.11 -0.04 1.64 1.72 2vwbB1 LEU 4 HB3 0.03 0.01 0.16 -0.04 1.64 1.79 2vwbB1 LEU 4 HG 0.01 0.15 0.12 -0.04 1.64 1.88 2vwbB1 LEU 4 HD13 -0.17 -0.01 -0.05 -0.04 0.93 0.67 2vwbB1 LEU 4 HD23 0.02 -0.03 -0.13 -0.04 0.89 0.71 2vwbB1 GLY 5 H 0.06 0.58 0.32 -0.55 8.43 8.84 2vwbB1 GLY 5 HA2 0.04 0.41 1.02 -0.51 4.01 4.97 2vwbB1 GLY 5 HA3 0.04 -0.11 0.16 -0.51 4.01 3.59 2vwbB1 LEU 6 H 0.10 0.76 0.41 -0.55 8.37 9.09 2vwbB1 LEU 6 HA 0.23 0.19 1.12 -0.75 4.35 5.15 2vwbB1 LEU 6 HB2 0.07 -0.00 0.15 -0.04 1.64 1.81 2vwbB1 LEU 6 HB3 0.08 -0.02 0.07 -0.04 1.64 1.73 2vwbB1 LEU 6 HG 0.15 0.01 -0.10 -0.04 1.64 1.65 2vwbB1 LEU 6 HD13 0.03 -0.01 -0.15 -0.04 0.93 0.77 2vwbB1 LEU 6 HD23 -0.28 0.01 -0.10 -0.04 0.89 0.47 2vwbB1 GLU 7 H 0.37 0.67 0.36 -0.55 8.60 9.46 2vwbB1 GLU 7 HA 0.13 0.03 0.90 -0.75 4.29 4.60 2vwbB1 GLU 7 HB2 0.09 0.12 -0.38 -0.04 2.09 1.87 2vwbB1 GLU 7 HB3 0.10 -0.02 -0.29 -0.04 1.99 1.74 2vwbB1 GLU 7 HG2 0.08 -0.07 -0.45 -0.04 2.34 1.86 2vwbB1 GLU 7 HG3 0.08 0.03 -0.37 -0.04 2.34 2.04 2vwbB1 GLY 8 H 0.07 0.13 0.07 -0.55 8.43 8.15 2vwbB1 GLY 8 HA2 0.15 0.22 0.52 -0.51 4.01 4.39 2vwbB1 GLY 8 HA3 0.15 0.10 0.44 -0.51 4.01 4.19 2vwbB1 THR 9 H -0.07 0.07 0.14 -0.55 8.28 7.87 2vwbB1 THR 9 HA -0.08 0.23 0.78 -0.75 4.39 4.56 2vwbB1 THR 9 HB -0.18 0.11 0.20 -0.04 4.32 4.41 2vwbB1 THR 9 HG23 -0.50 -0.02 -0.02 -0.04 1.22 0.65 2vwbB1 ALA 10 H 0.05 0.07 -0.01 -0.55 8.40 7.96 2vwbB1 ALA 10 HA 0.06 0.24 0.90 -0.75 4.34 4.78 2vwbB1 ALA 10 HB3 0.08 0.01 0.06 -0.04 1.41 1.52 2vwbB1 GLU 11 H 0.05 0.08 0.11 -0.55 8.60 8.29 2vwbB1 GLU 11 HA -0.03 0.15 0.31 -0.75 4.29 3.97 2vwbB1 GLU 11 HB2 0.02 -0.08 0.14 -0.04 2.09 2.12 2vwbB1 GLU 11 HB3 -0.01 0.02 0.13 -0.04 1.99 2.08 2vwbB1 GLU 11 HG2 -0.12 0.07 0.14 -0.04 2.34 2.39 2vwbB1 GLU 11 HG3 -0.04 -0.02 0.05 -0.04 2.34 2.29 2vwbB1 LYS 12 H 0.07 0.13 -0.55 -0.55 8.42 7.51 2vwbB1 LYS 12 HA -0.17 0.15 0.48 -0.75 4.32 4.02 2vwbB1 LYS 12 HB2 -0.05 0.30 0.16 -0.04 1.87 2.23 2vwbB1 LYS 12 HB3 -0.05 0.10 -0.18 -0.04 1.79 1.63 2vwbB1 LYS 12 HG2 0.04 -0.25 -0.17 -0.04 1.46 1.04 2vwbB1 LYS 12 HG3 0.02 0.03 -0.41 -0.04 1.46 1.06 2vwbB1 LYS 12 HD2 0.02 0.10 -0.13 -0.04 1.69 1.63 2vwbB1 LYS 12 HD3 -0.01 0.10 -0.17 -0.04 1.68 1.56 2vwbB1 LYS 12 HE2 0.01 0.08 -0.08 -0.04 2.99 2.96 2vwbB1 LYS 12 HE3 0.04 -0.17 -0.08 -0.04 2.99 2.74 2vwbB1 THR 13 H -0.09 0.46 0.25 -0.55 8.28 8.36 2vwbB1 THR 13 HA 0.02 0.25 1.03 -0.75 4.39 4.94 2vwbB1 THR 13 HB -0.34 0.04 0.12 -0.04 4.32 4.10 2vwbB1 THR 13 HG23 -0.21 0.02 -0.08 -0.04 1.22 0.90 2vwbB1 GLY 14 H -0.06 0.63 0.40 -0.55 8.43 8.86 2vwbB1 GLY 14 HA2 -0.08 0.17 0.91 -0.51 4.01 4.50 2vwbB1 GLY 14 HA3 -0.02 -0.06 0.27 -0.51 4.01 3.69 2vwbB1 VAL 15 H 0.00 0.56 0.34 -0.55 8.24 8.60 2vwbB1 VAL 15 HA 0.14 0.26 1.02 -0.75 4.13 4.79 2vwbB1 VAL 15 HB 0.16 0.07 -0.03 -0.04 2.12 2.28 2vwbB1 VAL 15 HG13 0.28 0.02 -0.04 -0.04 0.97 1.19 2vwbB1 VAL 15 HG23 0.14 -0.02 -0.11 -0.04 0.95 0.91 2vwbB1 GLY 16 H 0.10 0.65 0.37 -0.55 8.43 9.01 2vwbB1 GLY 16 HA2 0.11 0.17 0.68 -0.51 4.01 4.46 2vwbB1 GLY 16 HA3 0.06 -0.10 0.16 -0.51 4.01 3.62 2vwbB1 ILE 17 H 0.13 0.52 0.18 -0.55 8.25 8.53 2vwbB1 ILE 17 HA 0.07 0.35 0.96 -0.75 4.18 4.81 2vwbB1 ILE 17 HB 0.14 -0.10 0.07 -0.04 1.89 1.96 2vwbB1 ILE 17 HG12 0.03 0.06 -0.02 -0.04 1.49 1.52 2vwbB1 ILE 17 HG13 0.12 -0.17 -0.63 -0.04 1.21 0.49 2vwbB1 ILE 17 HG23 0.05 0.02 -0.18 -0.04 0.93 0.78 2vwbB1 ILE 17 HD13 -0.09 -0.01 -0.10 -0.04 0.88 0.65 2vwbB1 VAL 18 H 0.06 0.49 0.26 -0.55 8.24 8.51 2vwbB1 VAL 18 HA 0.03 0.24 1.10 -0.75 4.13 4.74 2vwbB1 VAL 18 HB -0.02 0.10 0.07 -0.04 2.12 2.23 2vwbB1 VAL 18 HG13 0.01 -0.04 -0.17 -0.04 0.97 0.73 2vwbB1 VAL 18 HG23 0.21 -0.02 -0.32 -0.04 0.95 0.78 2vwbB1 THR 19 H 0.01 0.40 0.24 -0.55 8.28 8.38 2vwbB1 THR 19 HA 0.05 0.29 0.86 -0.75 4.39 4.83 2vwbB1 THR 19 HB 0.00 -0.40 0.25 -0.04 4.32 4.13 2vwbB1 THR 19 HG23 0.03 -0.07 0.08 -0.04 1.22 1.22 2vwbB1 SER 20 H 0.06 0.57 0.08 -0.55 8.46 8.63 2vwbB1 SER 20 HA 0.13 0.04 0.37 -0.75 4.49 4.28 2vwbB1 SER 20 HB2 0.04 0.05 0.13 -0.04 3.95 4.13 2vwbB1 SER 20 HB3 0.05 0.00 0.09 -0.04 3.93 4.03 2vwbB1 ASP 21 H 0.05 -0.06 -0.44 -0.55 8.40 7.40 2vwbB1 ASP 21 HA 0.05 0.18 0.60 -0.75 4.63 4.70 2vwbB1 ASP 21 HB2 0.01 -0.11 0.05 -0.04 2.71 2.61 2vwbB1 ASP 21 HB3 -0.01 0.02 -0.03 -0.04 2.70 2.64 2vwbB1 GLY 22 H -0.01 0.19 -0.04 -0.55 8.43 8.02 2vwbB1 GLY 22 HA2 -0.41 0.05 0.22 -0.51 4.01 3.36 2vwbB1 GLY 22 HA3 -0.24 0.22 0.84 -0.51 4.01 4.32 2vwbB1 GLU 23 H -0.06 -0.08 0.13 -0.55 8.60 8.04 2vwbB1 GLU 23 HA -0.08 0.16 0.44 -0.75 4.29 4.06 2vwbB1 GLU 23 HB2 -0.03 0.04 0.08 -0.04 2.09 2.14 2vwbB1 GLU 23 HB3 -0.01 -0.04 0.07 -0.04 1.99 1.96 2vwbB1 GLU 23 HG2 -0.00 -0.08 -0.02 -0.04 2.34 2.20 2vwbB1 GLU 23 HG3 -0.02 0.06 0.03 -0.04 2.34 2.37 2vwbB1 VAL 24 H -0.02 0.18 0.07 -0.55 8.24 7.91 2vwbB1 VAL 24 HA 0.00 0.26 1.01 -0.75 4.13 4.64 2vwbB1 VAL 24 HB 0.05 -0.01 0.15 -0.04 2.12 2.26 2vwbB1 VAL 24 HG13 0.11 -0.02 -0.01 -0.04 0.97 1.00 2vwbB1 VAL 24 HG23 -0.09 0.03 -0.13 -0.04 0.95 0.72 2vwbB1 LEU 25 H 0.04 0.15 -0.14 -0.55 8.37 7.87 2vwbB1 LEU 25 HA 0.05 -0.01 0.30 -0.75 4.35 3.94 2vwbB1 LEU 25 HB2 0.08 0.08 0.01 -0.04 1.64 1.77 2vwbB1 LEU 25 HB3 0.08 0.03 -0.06 -0.04 1.64 1.64 2vwbB1 LEU 25 HG 0.04 0.01 0.02 -0.04 1.64 1.66 2vwbB1 LEU 25 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.81 2vwbB1 LEU 25 HD23 0.04 0.02 -0.09 -0.04 0.89 0.81 2vwbB1 PHE 26 H 0.13 0.29 -0.46 -0.55 8.34 7.75 2vwbB1 PHE 26 HA -0.01 0.07 0.68 -0.75 4.62 4.60 2vwbB1 PHE 26 HB2 -0.01 0.17 -0.22 -0.04 3.15 3.05 2vwbB1 PHE 26 HB3 -0.01 -0.05 -0.07 -0.04 3.06 2.89 2vwbB1 PHE 26 HD2 -0.02 0.04 -0.07 -0.04 7.28 7.18 2vwbB1 PHE 26 HE2 -0.03 0.05 -0.03 -0.04 7.38 7.33 2vwbB1 PHE 26 HZ -0.04 0.05 0.06 -0.04 7.32 7.35 2vwbB1 ASN 27 H -0.84 0.11 0.12 -0.55 8.53 7.37 2vwbB1 ASN 27 HA -0.57 0.19 0.32 -0.75 4.76 3.95 2vwbB1 ASN 27 HB2 -0.10 -0.19 0.25 -0.04 2.88 2.79 2vwbB1 ASN 27 HB3 -0.06 0.25 0.67 -0.04 2.79 3.62 2vwbB1 ASN 27 HD21 -0.21 0.03 -0.02 -0.04 7.03 6.79 2vwbB1 ASN 27 HD22 -0.03 -0.15 0.07 -0.04 7.74 7.58 2vwbB1 LYS 28 H -1.49 0.09 0.21 -0.55 8.42 6.67 2vwbB1 LYS 28 HA -0.25 0.09 0.68 -0.75 4.32 4.09 2vwbB1 LYS 28 HB2 -0.26 -0.01 0.19 -0.04 1.87 1.75 2vwbB1 LYS 28 HB3 -0.05 0.01 0.07 -0.04 1.79 1.78 2vwbB1 LYS 28 HG2 -0.06 -0.01 0.01 -0.04 1.46 1.36 2vwbB1 LYS 28 HG3 -0.10 0.02 0.11 -0.04 1.46 1.45 2vwbB1 LYS 28 HD2 0.09 0.01 0.05 -0.04 1.69 1.79 2vwbB1 LYS 28 HD3 0.03 0.00 0.01 -0.04 1.68 1.68 2vwbB1 LYS 28 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 2vwbB1 LYS 28 HE3 -0.01 0.01 0.03 -0.04 2.99 2.97 2vwbB1 THR 29 H -0.11 0.25 0.23 -0.55 8.28 8.11 2vwbB1 THR 29 HA -0.08 0.07 0.97 -0.75 4.39 4.60 2vwbB1 THR 29 HB -0.07 0.00 0.12 -0.04 4.32 4.33 2vwbB1 THR 29 HG23 -0.03 0.08 -0.17 -0.04 1.22 1.05 2vwbB1 ILE 30 H -0.07 0.57 0.34 -0.55 8.25 8.54 2vwbB1 ILE 30 HA -0.04 0.23 1.07 -0.75 4.18 4.69 2vwbB1 ILE 30 HB -0.02 -0.07 0.10 -0.04 1.89 1.86 2vwbB1 ILE 30 HG12 -0.06 0.04 -0.04 -0.04 1.49 1.40 2vwbB1 ILE 30 HG13 -0.07 0.06 0.03 -0.04 1.21 1.19 2vwbB1 ILE 30 HG23 -0.03 0.02 -0.14 -0.04 0.93 0.74 2vwbB1 ILE 30 HD13 0.01 -0.02 -0.21 -0.04 0.88 0.62 2vwbB1 MET 31 H -0.01 0.15 0.11 -0.55 8.47 8.18 2vwbB1 MET 31 HA -0.04 0.19 0.58 -0.75 4.52 4.49 2vwbB1 MET 31 HB2 -0.00 0.02 0.13 -0.04 2.15 2.25 2vwbB1 MET 31 HB3 -0.01 0.04 0.10 -0.04 2.03 2.12 2vwbB1 MET 31 HG2 -0.02 0.01 -0.21 -0.04 2.63 2.37 2vwbB1 MET 31 HG3 -0.01 0.03 -0.01 -0.04 2.56 2.53 2vwbB1 MET 31 HE3 -0.04 -0.00 0.06 -0.04 2.10 2.07 2vwbB1 GLU 43 HA 0.03 0.06 0.23 -0.75 4.29 3.86 2vwbB1 GLU 43 HB2 0.02 0.07 0.09 -0.04 2.09 2.22 2vwbB1 GLU 43 HB3 0.03 -0.16 0.16 -0.04 1.99 1.97 2vwbB1 GLU 43 HG2 0.02 0.04 -0.06 -0.04 2.34 2.30 2vwbB1 GLU 43 HG3 0.02 0.05 0.01 -0.04 2.34 2.38 2vwbB1 ALA 44 H 0.05 0.11 0.14 -0.55 8.40 8.16 2vwbB1 ALA 44 HA 0.05 0.18 0.84 -0.75 4.34 4.66 2vwbB1 ALA 44 HB3 0.06 0.01 -0.04 -0.04 1.41 1.40 2vwbB1 ALA 45 H 0.10 0.10 -0.03 -0.55 8.40 8.02 2vwbB1 ALA 45 HA 0.35 0.08 0.30 -0.75 4.34 4.32 2vwbB1 ALA 45 HB3 0.07 0.01 -0.08 -0.04 1.41 1.37 2vwbB1 ASP 46 H 0.10 0.24 -0.40 -0.55 8.40 7.79 2vwbB1 ASP 46 HA 0.08 0.02 0.31 -0.75 4.63 4.28 2vwbB1 ASP 46 HB2 0.05 0.10 -0.03 -0.04 2.71 2.79 2vwbB1 ASP 46 HB3 0.03 0.01 -0.00 -0.04 2.70 2.70 2vwbB1 HIS 47 H 0.15 0.28 -0.18 -0.55 8.41 8.11 2vwbB1 HIS 47 HA -0.05 0.04 0.38 -0.75 4.63 4.25 2vwbB1 HIS 47 HB2 -0.08 0.03 0.35 -0.04 3.26 3.52 2vwbB1 HIS 47 HB3 -0.27 0.06 0.14 -0.04 3.20 3.09 2vwbB1 HIS 47 HD2 -0.06 -0.01 0.03 -0.04 6.97 6.88 2vwbB1 HIS 47 HE1 -0.11 -0.18 -0.01 -0.04 7.75 7.41 2vwbB1 HIS 48 H 0.21 0.40 -0.37 -0.55 8.41 8.11 2vwbB1 HIS 48 HA 0.09 0.06 0.42 -0.75 4.63 4.44 2vwbB1 HIS 48 HB2 0.15 0.16 0.20 -0.04 3.26 3.74 2vwbB1 HIS 48 HB3 0.33 -0.05 -0.00 -0.04 3.20 3.44 2vwbB1 HIS 48 HD2 0.08 -0.06 -0.02 -0.04 6.97 6.92 2vwbB1 HIS 48 HE1 0.02 0.01 -0.20 -0.04 7.75 7.53 2vwbB1 ALA 49 H 0.21 0.35 0.07 -0.55 8.40 8.48 2vwbB1 ALA 49 HA 0.21 0.03 0.39 -0.75 4.34 4.21 2vwbB1 ALA 49 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 2vwbB1 GLU 50 H 0.06 0.35 -0.26 -0.55 8.60 8.20 2vwbB1 GLU 50 HA 0.03 0.05 0.37 -0.75 4.29 3.98 2vwbB1 GLU 50 HB2 -0.01 0.08 0.09 -0.04 2.09 2.21 2vwbB1 GLU 50 HB3 -0.06 0.07 -0.03 -0.04 1.99 1.93 2vwbB1 GLU 50 HG2 -0.02 -0.01 0.11 -0.04 2.34 2.37 2vwbB1 GLU 50 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.30 2vwbB1 THR 51 H 0.06 0.30 -0.53 -0.55 8.28 7.57 2vwbB1 THR 51 HA -0.01 0.18 0.93 -0.75 4.39 4.74 2vwbB1 THR 51 HB -0.08 -0.09 0.01 -0.04 4.32 4.12 2vwbB1 THR 51 HG23 -0.11 -0.01 -0.12 -0.04 1.22 0.94 2vwbB1 PHE 52 H 0.20 0.38 0.10 -0.55 8.34 8.46 2vwbB1 PHE 52 HA 0.04 0.00 0.33 -0.75 4.62 4.24 2vwbB1 PHE 52 HB2 0.04 0.12 0.15 -0.04 3.15 3.42 2vwbB1 PHE 52 HB3 0.03 0.01 -0.06 -0.04 3.06 2.99 2vwbB1 PHE 52 HD2 0.07 0.02 -0.07 -0.04 7.28 7.25 2vwbB1 PHE 52 HE2 0.07 -0.00 0.04 -0.04 7.38 7.45 2vwbB1 PHE 52 HZ 0.06 -0.03 -0.13 -0.04 7.32 7.18 2vwbB1 PRO 53 HA 0.10 0.12 0.62 -0.51 4.44 4.77 2vwbB1 PRO 53 HB2 0.06 0.05 -0.06 -0.04 2.28 2.29 2vwbB1 PRO 53 HB3 0.07 0.05 0.06 -0.04 2.02 2.16 2vwbB1 PRO 53 HG2 0.06 0.03 -0.03 -0.04 2.03 2.04 2vwbB1 PRO 53 HG3 0.06 0.10 0.02 -0.04 2.03 2.16 2vwbB1 PRO 53 HD2 0.11 0.05 -0.33 -0.04 3.68 3.46 2vwbB1 PRO 53 HD3 0.15 0.18 0.10 -0.04 3.65 4.04 2vwbB1 LYS 54 H 0.05 0.23 -0.25 -0.55 8.42 7.90 2vwbB1 LYS 54 HA 0.03 0.03 0.40 -0.75 4.32 4.02 2vwbB1 LYS 54 HB2 0.02 0.05 0.14 -0.04 1.87 2.04 2vwbB1 LYS 54 HB3 0.01 0.25 0.14 -0.04 1.79 2.14 2vwbB1 LYS 54 HG2 0.00 -0.04 -0.02 -0.04 1.46 1.36 2vwbB1 LYS 54 HG3 0.01 -0.03 0.08 -0.04 1.46 1.48 2vwbB1 LYS 54 HD2 -0.01 0.00 0.05 -0.04 1.69 1.69 2vwbB1 LYS 54 HD3 -0.02 0.08 0.09 -0.04 1.68 1.79 2vwbB1 LYS 54 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.91 2vwbB1 LYS 54 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.89 2vwbB1 LEU 55 H 0.04 0.26 -0.54 -0.55 8.37 7.59 2vwbB1 LEU 55 HA 0.04 0.08 0.66 -0.75 4.35 4.38 2vwbB1 LEU 55 HB2 0.02 0.13 0.06 -0.04 1.64 1.80 2vwbB1 LEU 55 HB3 0.05 -0.06 -0.03 -0.04 1.64 1.56 2vwbB1 LEU 55 HG -0.03 0.06 -0.11 -0.04 1.64 1.52 2vwbB1 LEU 55 HD13 -0.21 -0.03 -0.28 -0.04 0.93 0.38 2vwbB1 LEU 55 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 2vwbB1 ILE 56 H 0.05 0.37 -0.07 -0.55 8.25 8.05 2vwbB1 ILE 56 HA -0.18 0.00 0.53 -0.75 4.18 3.78 2vwbB1 ILE 56 HB 0.02 0.06 0.11 -0.04 1.89 2.04 2vwbB1 ILE 56 HG12 0.04 -0.08 -0.00 -0.04 1.49 1.41 2vwbB1 ILE 56 HG13 0.13 0.45 0.22 -0.04 1.21 1.97 2vwbB1 ILE 56 HG23 -0.43 -0.01 0.03 -0.04 0.93 0.49 2vwbB1 ILE 56 HD13 0.08 -0.03 -0.07 -0.04 0.88 0.82 2vwbB1 LYS 57 H 0.01 0.38 -0.36 -0.55 8.42 7.90 2vwbB1 LYS 57 HA 0.08 0.04 0.43 -0.75 4.32 4.12 2vwbB1 LYS 57 HB2 0.03 0.01 0.07 -0.04 1.87 1.94 2vwbB1 LYS 57 HB3 0.01 0.18 0.06 -0.04 1.79 2.00 2vwbB1 LYS 57 HG2 0.02 -0.03 -0.16 -0.04 1.46 1.25 2vwbB1 LYS 57 HG3 0.03 -0.02 -0.02 -0.04 1.46 1.41 2vwbB1 LYS 57 HD2 0.01 0.07 0.00 -0.04 1.69 1.73 2vwbB1 LYS 57 HD3 0.01 -0.03 -0.11 -0.04 1.68 1.51 2vwbB1 LYS 57 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2vwbB1 LYS 57 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2vwbB1 GLU 58 H -0.05 0.25 -0.28 -0.55 8.60 7.98 2vwbB1 GLU 58 HA -0.09 0.04 0.20 -0.75 4.29 3.69 2vwbB1 GLU 58 HB2 0.02 0.17 0.16 -0.04 2.09 2.41 2vwbB1 GLU 58 HB3 -0.07 -0.04 -0.02 -0.04 1.99 1.83 2vwbB1 GLU 58 HG2 0.03 -0.01 0.04 -0.04 2.34 2.36 2vwbB1 GLU 58 HG3 0.03 0.06 0.09 -0.04 2.34 2.48 2vwbB1 ALA 59 H -0.42 0.28 -0.22 -0.55 8.40 7.49 2vwbB1 ALA 59 HA -1.22 -0.01 0.32 -0.75 4.34 2.67 2vwbB1 ALA 59 HB3 -0.47 0.03 0.02 -0.04 1.41 0.94 2vwbB1 PHE 60 H -0.26 0.45 -0.25 -0.55 8.34 7.72 2vwbB1 PHE 60 HA -0.08 0.52 0.54 -0.75 4.62 4.84 2vwbB1 PHE 60 HB2 -0.06 0.17 0.11 -0.04 3.15 3.33 2vwbB1 PHE 60 HB3 -0.04 -0.16 0.09 -0.04 3.06 2.90 2vwbB1 PHE 60 HD2 -0.03 0.12 0.00 -0.04 7.28 7.33 2vwbB1 PHE 60 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 2vwbB1 PHE 60 HZ -0.00 0.04 -0.01 -0.04 7.32 7.30 2vwbB1 GLU 61 H -0.07 0.33 -0.39 -0.55 8.60 7.93 2vwbB1 GLU 61 HA 0.01 0.08 0.62 -0.75 4.29 4.24 2vwbB1 GLU 61 HB2 -0.05 0.11 0.08 -0.04 2.09 2.19 2vwbB1 GLU 61 HB3 -0.02 -0.06 0.06 -0.04 1.99 1.94 2vwbB1 GLU 61 HG2 0.01 -0.04 -0.01 -0.04 2.34 2.25 2vwbB1 GLU 61 HG3 0.03 -0.00 -0.13 -0.04 2.34 2.20 2vwbB1 VAL 62 H -0.16 0.24 -0.23 -0.55 8.24 7.54 2vwbB1 VAL 62 HA -0.02 0.11 0.82 -0.75 4.13 4.29 2vwbB1 VAL 62 HB -0.20 0.04 0.10 -0.04 2.12 2.02 2vwbB1 VAL 62 HG13 0.04 0.03 -0.10 -0.04 0.97 0.90 2vwbB1 VAL 62 HG23 0.01 -0.01 0.01 -0.04 0.95 0.91 2vwbB1 VAL 63 H -0.04 0.54 -0.00 -0.55 8.24 8.19 2vwbB1 VAL 63 HA 0.02 0.04 0.43 -0.75 4.13 3.87 2vwbB1 VAL 63 HB 0.05 0.02 -0.07 -0.04 2.12 2.08 2vwbB1 VAL 63 HG13 0.02 0.03 0.02 -0.04 0.97 1.00 2vwbB1 VAL 63 HG23 0.01 -0.02 -0.15 -0.04 0.95 0.75 2vwbB1 ASP 64 H 0.04 0.06 0.07 -0.55 8.40 8.02 2vwbB1 ASP 64 HA 0.14 0.20 0.61 -0.75 4.63 4.83 2vwbB1 ASP 64 HB2 -0.07 -0.11 0.15 -0.04 2.71 2.63 2vwbB1 ASP 64 HB3 0.00 0.16 0.12 -0.04 2.70 2.94 2vwbB1 LYS 65 H -0.37 0.14 0.18 -0.55 8.42 7.82 2vwbB1 LYS 65 HA -0.06 0.08 0.28 -0.75 4.32 3.86 2vwbB1 LYS 65 HB2 -0.27 0.11 -0.02 -0.04 1.87 1.64 2vwbB1 LYS 65 HB3 -0.98 0.03 0.11 -0.04 1.79 0.90 2vwbB1 LYS 65 HG2 -0.41 -0.09 0.19 -0.04 1.46 1.11 2vwbB1 LYS 65 HG3 -0.23 -0.00 0.07 -0.04 1.46 1.25 2vwbB1 LYS 65 HD2 -0.24 -0.01 0.03 -0.04 1.69 1.43 2vwbB1 LYS 65 HD3 -0.33 0.06 0.01 -0.04 1.68 1.38 2vwbB1 LYS 65 HE2 -1.33 -0.01 0.07 -0.04 2.99 1.68 2vwbB1 LYS 65 HE3 -0.33 -0.01 0.03 -0.04 2.99 2.64 2vwbB1 ASN 66 H -0.08 0.01 -0.20 -0.55 8.53 7.71 2vwbB1 ASN 66 HA -0.03 0.12 0.32 -0.75 4.76 4.42 2vwbB1 ASN 66 HB2 -0.02 -0.02 -0.02 -0.04 2.88 2.78 2vwbB1 ASN 66 HB3 -0.01 0.04 0.05 -0.04 2.79 2.83 2vwbB1 ASN 66 HD21 -0.03 -0.02 0.01 -0.04 7.03 6.94 2vwbB1 ASN 66 HD22 -0.02 0.02 0.01 -0.04 7.74 7.70 2vwbB1 GLU 67 H 0.02 0.44 -0.36 -0.55 8.60 8.16 2vwbB1 GLU 67 HA 0.02 0.07 0.45 -0.75 4.29 4.08 2vwbB1 GLU 67 HB2 0.05 0.19 -0.02 -0.04 2.09 2.26 2vwbB1 GLU 67 HB3 0.04 -0.05 -0.07 -0.04 1.99 1.86 2vwbB1 GLU 67 HG2 0.02 -0.01 -0.01 -0.04 2.34 2.30 2vwbB1 GLU 67 HG3 0.02 -0.07 -0.07 -0.04 2.34 2.18 2vwbB1 ILE 68 H 0.06 0.38 -0.14 -0.55 8.25 8.01 2vwbB1 ILE 68 HA 0.04 -0.02 0.32 -0.75 4.18 3.77 2vwbB1 ILE 68 HB 0.11 0.15 0.10 -0.04 1.89 2.21 2vwbB1 ILE 68 HG12 0.08 -0.08 -0.11 -0.04 1.49 1.34 2vwbB1 ILE 68 HG13 0.10 -0.04 -0.19 -0.04 1.21 1.04 2vwbB1 ILE 68 HG23 0.05 -0.04 -0.13 -0.04 0.93 0.77 2vwbB1 ILE 68 HD13 0.30 -0.00 -0.10 -0.04 0.88 1.04 2vwbB1 ASP 69 H 0.01 0.42 0.41 -0.55 8.40 8.69 2vwbB1 ASP 69 HA 0.01 0.23 0.96 -0.75 4.63 5.08 2vwbB1 ASP 69 HB2 -0.01 0.07 0.27 -0.04 2.71 3.00 2vwbB1 ASP 69 HB3 -0.01 -0.07 0.12 -0.04 2.70 2.69 2vwbB1 LEU 70 H -0.03 0.08 0.31 -0.55 8.37 8.18 2vwbB1 LEU 70 HA -0.13 0.28 0.74 -0.75 4.35 4.48 2vwbB1 LEU 70 HB2 -0.21 -0.05 -0.27 -0.04 1.64 1.06 2vwbB1 LEU 70 HB3 -0.16 -0.11 -0.17 -0.04 1.64 1.16 2vwbB1 LEU 70 HG -0.81 0.08 -0.08 -0.04 1.64 0.78 2vwbB1 LEU 70 HD13 -0.40 -0.02 -0.24 -0.04 0.93 0.22 2vwbB1 LEU 70 HD23 -0.28 0.04 -0.31 -0.04 0.89 0.31 2vwbB1 ILE 71 H -0.06 0.73 0.23 -0.55 8.25 8.61 2vwbB1 ILE 71 HA 0.01 0.30 1.05 -0.75 4.18 4.78 2vwbB1 ILE 71 HB 0.02 0.14 0.13 -0.04 1.89 2.14 2vwbB1 ILE 71 HG12 0.03 -0.03 -0.13 -0.04 1.49 1.31 2vwbB1 ILE 71 HG13 0.03 -0.02 0.04 -0.04 1.21 1.23 2vwbB1 ILE 71 HG23 0.07 -0.01 -0.23 -0.04 0.93 0.72 2vwbB1 ILE 71 HD13 0.03 -0.01 -0.32 -0.04 0.88 0.54 2vwbB1 ALA 72 H 0.02 0.71 0.41 -0.55 8.40 8.99 2vwbB1 ALA 72 HA -0.03 0.32 0.96 -0.75 4.34 4.84 2vwbB1 ALA 72 HB3 -0.08 -0.04 -0.07 -0.04 1.41 1.18 2vwbB1 PHE 73 H -0.20 0.46 0.20 -0.55 8.34 8.24 2vwbB1 PHE 73 HA -0.01 0.17 0.77 -0.75 4.62 4.79 2vwbB1 PHE 73 HB2 -0.06 -0.03 -0.07 -0.04 3.15 2.95 2vwbB1 PHE 73 HB3 -0.06 0.04 -0.14 -0.04 3.06 2.86 2vwbB1 PHE 73 HD2 -0.04 0.08 -0.40 -0.04 7.28 6.88 2vwbB1 PHE 73 HE2 -0.02 0.02 -0.21 -0.04 7.38 7.13 2vwbB1 PHE 73 HZ -0.02 0.08 -0.07 -0.04 7.32 7.27 2vwbB1 SER 74 H 0.14 0.25 0.14 -0.55 8.46 8.44 2vwbB1 SER 74 HA -0.10 0.16 0.81 -0.75 4.49 4.60 2vwbB1 SER 74 HB2 -0.02 0.00 0.07 -0.04 3.95 3.97 2vwbB1 SER 74 HB3 0.02 0.02 0.16 -0.04 3.93 4.09 2vwbB1 GLN 75 H -0.20 0.32 0.40 -0.55 8.47 8.45 2vwbB1 GLN 75 HA 0.14 0.10 0.41 -0.75 4.36 4.25 2vwbB1 GLN 75 HB2 -0.36 -0.18 0.09 -0.04 2.15 1.66 2vwbB1 GLN 75 HB3 0.12 0.07 -0.10 -0.04 2.02 2.06 2vwbB1 GLN 75 HG2 -0.07 -0.05 -0.09 -0.04 2.40 2.14 2vwbB1 GLN 75 HG3 0.11 0.01 -0.09 -0.04 2.39 2.38 2vwbB1 GLN 75 HE21 -0.01 0.10 -0.12 -0.04 6.97 6.91 2vwbB1 GLN 75 HE22 0.07 -0.08 -0.31 -0.04 7.69 7.33 2vwbB1 GLY 76 H 0.09 0.14 -0.09 -0.55 8.43 8.03 2vwbB1 GLY 76 HA2 0.10 0.01 0.20 -0.51 4.01 3.81 2vwbB1 GLY 76 HA3 0.20 0.47 0.44 -0.51 4.01 4.60 2vwbB1 PRO 77 HA 0.15 0.28 0.47 -0.51 4.44 4.83 2vwbB1 PRO 77 HB2 0.12 0.13 0.17 -0.04 2.28 2.66 2vwbB1 PRO 77 HB3 0.16 -0.03 0.13 -0.04 2.02 2.24 2vwbB1 PRO 77 HG2 0.21 -0.06 -0.03 -0.04 2.03 2.11 2vwbB1 PRO 77 HG3 0.15 0.09 0.06 -0.04 2.03 2.29 2vwbB1 PRO 77 HD2 0.25 -0.13 0.32 -0.04 3.68 4.08 2vwbB1 PRO 77 HD3 0.10 0.14 0.32 -0.04 3.65 4.17 2vwbB1 GLY 78 H 0.07 0.63 0.40 -0.55 8.43 8.98 2vwbB1 GLY 78 HA2 0.06 -0.02 0.33 -0.51 4.01 3.87 2vwbB1 GLY 78 HA3 0.02 0.09 0.72 -0.51 4.01 4.32 2vwbB1 LEU 79 H 0.01 0.40 0.29 -0.55 8.37 8.52 2vwbB1 LEU 79 HA 0.03 0.15 0.80 -0.75 4.35 4.58 2vwbB1 LEU 79 HB2 0.02 0.01 0.14 -0.04 1.64 1.77 2vwbB1 LEU 79 HB3 0.03 -0.04 0.03 -0.04 1.64 1.62 2vwbB1 LEU 79 HG 0.04 -0.01 -0.05 -0.04 1.64 1.58 2vwbB1 LEU 79 HD13 0.04 0.04 0.07 -0.04 0.93 1.04 2vwbB1 LEU 79 HD23 0.03 0.01 0.03 -0.04 0.89 0.92 2vwbB1 GLY 80 H 0.02 0.19 0.18 -0.55 8.43 8.28 2vwbB1 GLY 80 HA2 0.01 0.08 0.37 -0.51 4.01 3.96 2vwbB1 GLY 80 HA3 0.01 0.11 0.41 -0.51 4.01 4.02 2vwbB1 PRO 81 HA 0.00 0.08 0.37 -0.51 4.44 4.38 2vwbB1 PRO 81 HB2 0.03 -0.06 0.02 -0.04 2.28 2.23 2vwbB1 PRO 81 HB3 0.03 0.09 0.12 -0.04 2.02 2.21 2vwbB1 PRO 81 HG2 0.02 -0.00 0.04 -0.04 2.03 2.06 2vwbB1 PRO 81 HG3 0.02 0.12 0.10 -0.04 2.03 2.24 2vwbB1 PRO 81 HD2 0.01 0.05 0.19 -0.04 3.68 3.90 2vwbB1 PRO 81 HD3 0.01 0.19 0.16 -0.04 3.65 3.97 2vwbB1 SER 82 H -0.01 0.08 -0.48 -0.55 8.46 7.50 2vwbB1 SER 82 HA -0.15 -0.03 0.28 -0.75 4.49 3.84 2vwbB1 SER 82 HB2 0.01 -0.13 -0.06 -0.04 3.95 3.73 2vwbB1 SER 82 HB3 -0.06 0.09 0.02 -0.04 3.93 3.94 2vwbB1 LEU 83 H -0.04 0.58 0.15 -0.55 8.37 8.52 2vwbB1 LEU 83 HA -0.03 0.11 0.59 -0.75 4.35 4.26 2vwbB1 LEU 83 HB2 0.00 0.05 0.09 -0.04 1.64 1.75 2vwbB1 LEU 83 HB3 0.04 0.01 -0.09 -0.04 1.64 1.57 2vwbB1 LEU 83 HG -0.01 -0.02 0.04 -0.04 1.64 1.61 2vwbB1 LEU 83 HD13 0.03 -0.01 -0.35 -0.04 0.93 0.56 2vwbB1 LEU 83 HD23 0.02 0.02 -0.31 -0.04 0.89 0.58 2vwbB1 ARG 84 H -0.02 0.46 -0.07 -0.55 8.46 8.27 2vwbB1 ARG 84 HA -0.05 0.01 0.33 -0.75 4.34 3.88 2vwbB1 ARG 84 HB2 -0.02 0.10 0.04 -0.04 1.90 1.98 2vwbB1 ARG 84 HB3 -0.03 -0.01 -0.03 -0.04 1.80 1.69 2vwbB1 ARG 84 HG2 -0.02 -0.01 0.02 -0.04 1.67 1.62 2vwbB1 ARG 84 HG3 -0.01 0.02 -0.12 -0.04 1.67 1.53 2vwbB1 ARG 84 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 2vwbB1 ARG 84 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.16 2vwbB1 VAL 85 H -0.06 0.39 -0.32 -0.55 8.24 7.70 2vwbB1 VAL 85 HA -0.06 0.02 0.45 -0.75 4.13 3.79 2vwbB1 VAL 85 HB -0.04 0.18 0.19 -0.04 2.12 2.41 2vwbB1 VAL 85 HG13 0.08 -0.03 -0.14 -0.04 0.97 0.85 2vwbB1 VAL 85 HG23 0.03 0.02 0.04 -0.04 0.95 0.99 2vwbB1 THR 86 H -0.10 0.44 0.02 -0.55 8.28 8.09 2vwbB1 THR 86 HA -0.48 -0.04 0.32 -0.75 4.39 3.43 2vwbB1 THR 86 HB -0.01 0.13 0.06 -0.04 4.32 4.46 2vwbB1 THR 86 HG23 -0.03 -0.06 -0.18 -0.04 1.22 0.91 2vwbB1 ALA 87 H -0.16 0.76 -0.23 -0.55 8.40 8.23 2vwbB1 ALA 87 HA -0.98 -0.03 0.33 -0.75 4.34 2.90 2vwbB1 ALA 87 HB3 -0.21 0.06 0.04 -0.04 1.41 1.26 2vwbB1 THR 88 H -0.19 0.57 -0.06 -0.55 8.28 8.05 2vwbB1 THR 88 HA -0.15 -0.03 0.42 -0.75 4.39 3.88 2vwbB1 THR 88 HB -0.11 0.13 0.28 -0.04 4.32 4.58 2vwbB1 THR 88 HG23 -0.07 -0.02 -0.10 -0.04 1.22 0.99 2vwbB1 VAL 89 H -0.22 0.60 0.02 -0.55 8.24 8.09 2vwbB1 VAL 89 HA -0.14 -0.05 0.29 -0.75 4.13 3.47 2vwbB1 VAL 89 HB -0.55 0.12 0.08 -0.04 2.12 1.73 2vwbB1 VAL 89 HG13 -0.28 -0.02 -0.10 -0.04 0.97 0.52 2vwbB1 VAL 89 HG23 -0.26 0.08 -0.03 -0.04 0.95 0.70 2vwbB1 ALA 90 H -0.33 0.55 -0.37 -0.55 8.40 7.70 2vwbB1 ALA 90 HA -0.11 0.00 0.33 -0.75 4.34 3.81 2vwbB1 ALA 90 HB3 -0.22 -0.01 -0.07 -0.04 1.41 1.07 2vwbB1 ARG 91 H -0.32 0.76 0.07 -0.55 8.46 8.42 2vwbB1 ARG 91 HA -0.10 -0.02 0.48 -0.75 4.34 3.95 2vwbB1 ARG 91 HB2 -0.19 0.20 0.28 -0.04 1.90 2.14 2vwbB1 ARG 91 HB3 -0.10 -0.09 0.06 -0.04 1.80 1.64 2vwbB1 ARG 91 HG2 -0.08 -0.07 -0.00 -0.04 1.67 1.47 2vwbB1 ARG 91 HG3 -0.09 -0.05 0.05 -0.04 1.67 1.55 2vwbB1 ARG 91 HD2 -0.13 0.01 -0.02 -0.04 3.22 3.04 2vwbB1 ARG 91 HD3 -0.42 0.08 0.01 -0.04 3.22 2.84 2vwbB1 THR 92 H -0.10 0.57 -0.00 -0.55 8.28 8.20 2vwbB1 THR 92 HA -0.03 -0.04 0.38 -0.75 4.39 3.94 2vwbB1 THR 92 HB -0.06 0.12 0.10 -0.04 4.32 4.44 2vwbB1 THR 92 HG23 -0.01 -0.01 -0.14 -0.04 1.22 1.02 2vwbB1 LEU 93 H -0.04 0.53 -0.01 -0.55 8.37 8.30 2vwbB1 LEU 93 HA 0.03 -0.07 0.32 -0.75 4.35 3.87 2vwbB1 LEU 93 HB2 0.00 0.03 0.14 -0.04 1.64 1.77 2vwbB1 LEU 93 HB3 -0.00 0.10 0.05 -0.04 1.64 1.75 2vwbB1 LEU 93 HG 0.10 0.05 -0.04 -0.04 1.64 1.70 2vwbB1 LEU 93 HD13 0.19 -0.02 0.01 -0.04 0.93 1.07 2vwbB1 LEU 93 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.83 2vwbB1 SER 94 H -0.02 0.49 -0.57 -0.55 8.46 7.82 2vwbB1 SER 94 HA 0.02 0.07 0.67 -0.75 4.49 4.50 2vwbB1 SER 94 HB2 0.02 0.19 0.06 -0.04 3.95 4.18 2vwbB1 SER 94 HB3 0.00 0.13 0.14 -0.04 3.93 4.16 2vwbB1 LEU 95 H -0.01 0.53 0.23 -0.55 8.37 8.57 2vwbB1 LEU 95 HA 0.01 -0.01 0.56 -0.75 4.35 4.16 2vwbB1 LEU 95 HB2 -0.01 0.04 0.10 -0.04 1.64 1.73 2vwbB1 LEU 95 HB3 -0.00 -0.07 0.04 -0.04 1.64 1.57 2vwbB1 LEU 95 HG -0.02 0.18 -0.05 -0.04 1.64 1.71 2vwbB1 LEU 95 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 2vwbB1 LEU 95 HD23 0.00 -0.02 0.01 -0.04 0.89 0.83 2vwbB1 THR 96 H 0.00 0.72 -0.10 -0.55 8.28 8.36 2vwbB1 THR 96 HA -0.00 -0.02 0.36 -0.75 4.39 3.98 2vwbB1 THR 96 HB 0.01 0.09 -0.01 -0.04 4.32 4.37 2vwbB1 THR 96 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.07 2vwbB1 LEU 97 H 0.01 0.27 -0.65 -0.55 8.37 7.45 2vwbB1 LEU 97 HA -0.01 0.15 0.86 -0.75 4.35 4.60 2vwbB1 LEU 97 HB2 0.02 0.07 -0.03 -0.04 1.64 1.67 2vwbB1 LEU 97 HB3 0.00 -0.01 0.04 -0.04 1.64 1.63 2vwbB1 LEU 97 HG 0.02 -0.07 -0.23 -0.04 1.64 1.32 2vwbB1 LEU 97 HD13 0.10 0.01 -0.02 -0.04 0.93 0.97 2vwbB1 LEU 97 HD23 -0.06 -0.01 -0.14 -0.04 0.89 0.64 2vwbB1 LYS 98 H 0.01 0.20 -0.13 -0.55 8.42 7.95 2vwbB1 LYS 98 HA 0.03 -0.05 0.36 -0.75 4.32 3.91 2vwbB1 LYS 98 HB2 0.01 -0.04 0.01 -0.04 1.87 1.81 2vwbB1 LYS 98 HB3 0.02 0.11 0.08 -0.04 1.79 1.96 2vwbB1 LYS 98 HG2 0.04 0.02 0.09 -0.04 1.46 1.57 2vwbB1 LYS 98 HG3 0.03 -0.06 0.05 -0.04 1.46 1.43 2vwbB1 LYS 98 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 2vwbB1 LYS 98 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 2vwbB1 LYS 98 HE2 0.02 -0.04 0.02 -0.04 2.99 2.94 2vwbB1 LYS 98 HE3 0.03 0.04 0.05 -0.04 2.99 3.07 2vwbB1 LYS 99 H 0.03 0.41 0.04 -0.55 8.42 8.35 2vwbB1 LYS 99 HA 0.06 0.20 0.88 -0.75 4.32 4.70 2vwbB1 LYS 99 HB2 0.03 -0.09 -0.11 -0.04 1.87 1.66 2vwbB1 LYS 99 HB3 0.01 -0.00 -0.23 -0.04 1.79 1.53 2vwbB1 LYS 99 HG2 0.03 0.26 -0.42 -0.04 1.46 1.29 2vwbB1 LYS 99 HG3 0.03 -0.02 -0.17 -0.04 1.46 1.25 2vwbB1 LYS 99 HD2 0.03 -0.03 0.10 -0.04 1.69 1.74 2vwbB1 LYS 99 HD3 0.05 0.05 0.22 -0.04 1.68 1.96 2vwbB1 LYS 99 HE2 0.02 0.01 0.04 -0.04 2.99 3.03 2vwbB1 LYS 99 HE3 0.03 0.23 0.09 -0.04 2.99 3.30 2vwbB1 PRO 100 HA 0.13 -0.02 0.42 -0.51 4.44 4.46 2vwbB1 PRO 100 HB2 -0.29 -0.02 0.09 -0.04 2.28 2.01 2vwbB1 PRO 100 HB3 0.03 -0.02 0.14 -0.04 2.02 2.14 2vwbB1 PRO 100 HG2 0.02 0.13 0.19 -0.04 2.03 2.33 2vwbB1 PRO 100 HG3 0.36 -0.03 0.14 -0.04 2.03 2.45 2vwbB1 PRO 100 HD2 0.03 0.35 0.27 -0.04 3.68 4.29 2vwbB1 PRO 100 HD3 0.12 0.14 0.24 -0.04 3.65 4.11 2vwbB1 ILE 101 H 0.07 0.20 0.26 -0.55 8.25 8.23 2vwbB1 ILE 101 HA 0.01 0.36 0.97 -0.75 4.18 4.77 2vwbB1 ILE 101 HB 0.05 0.11 -0.10 -0.04 1.89 1.92 2vwbB1 ILE 101 HG12 0.28 -0.12 -0.26 -0.04 1.49 1.35 2vwbB1 ILE 101 HG13 0.17 0.14 -0.05 -0.04 1.21 1.42 2vwbB1 ILE 101 HG23 0.09 -0.03 -0.09 -0.04 0.93 0.86 2vwbB1 ILE 101 HD13 0.02 0.00 -0.25 -0.04 0.88 0.61 2vwbB1 ILE 102 H -0.01 0.59 0.30 -0.55 8.25 8.57 2vwbB1 ILE 102 HA 0.02 0.05 0.28 -0.75 4.18 3.77 2vwbB1 ILE 102 HB -0.10 0.18 -0.08 -0.04 1.89 1.85 2vwbB1 ILE 102 HG12 -0.16 0.01 -0.16 -0.04 1.49 1.14 2vwbB1 ILE 102 HG13 -0.14 -0.09 0.07 -0.04 1.21 1.01 2vwbB1 ILE 102 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.80 2vwbB1 ILE 102 HD13 -0.17 -0.00 -0.06 -0.04 0.88 0.61 2vwbB1 GLY 103 H -0.12 0.14 0.03 -0.55 8.43 7.93 2vwbB1 GLY 103 HA2 -1.35 0.15 0.70 -0.51 4.01 3.01 2vwbB1 GLY 103 HA3 -0.60 0.02 0.28 -0.51 4.01 3.20 2vwbB1 VAL 104 H -0.36 0.03 0.42 -0.55 8.24 7.78 2vwbB1 VAL 104 HA -0.12 0.20 0.78 -0.75 4.13 4.25 2vwbB1 VAL 104 HB -0.19 0.04 -0.04 -0.04 2.12 1.90 2vwbB1 VAL 104 HG13 -0.17 -0.04 -0.24 -0.04 0.97 0.48 2vwbB1 VAL 104 HG23 -0.22 0.06 -0.37 -0.04 0.95 0.38 2vwbB1 ASN 105 H -0.14 0.21 0.10 -0.55 8.53 8.15 2vwbB1 ASN 105 HA -0.13 0.36 0.80 -0.75 4.76 5.03 2vwbB1 ASN 105 HB2 -0.69 0.13 0.06 -0.04 2.88 2.34 2vwbB1 ASN 105 HB3 -0.23 -0.05 0.14 -0.04 2.79 2.61 2vwbB1 ASN 105 HD21 -0.26 0.08 -0.37 -0.04 7.03 6.44 2vwbB1 ASN 105 HD22 -1.25 0.09 -0.20 -0.04 7.74 6.33 2vwbB1 HIS 106 H 0.11 0.96 0.47 -0.55 8.41 9.40 2vwbB1 HIS 106 HA -0.06 0.02 0.34 -0.75 4.63 4.18 2vwbB1 HIS 106 HB2 0.05 0.11 -0.07 -0.04 3.26 3.31 2vwbB1 HIS 106 HB3 0.08 0.02 0.09 -0.04 3.20 3.35 2vwbB1 HIS 106 HD2 0.20 0.06 -0.06 -0.04 6.97 7.12 2vwbB1 HIS 106 HE1 0.03 -0.04 -0.03 -0.04 7.75 7.66 2vwbB1 CYS 107 H -0.04 0.21 -0.14 -0.55 8.50 7.98 2vwbB1 CYS 107 HA -0.44 0.10 0.44 -0.75 4.58 3.92 2vwbB1 CYS 107 HB2 -0.09 0.05 -0.07 -0.04 2.97 2.83 2vwbB1 CYS 107 HB3 -0.27 0.05 0.03 -0.04 2.97 2.73 2vwbB1 ILE 108 H -0.17 0.21 -0.34 -0.55 8.25 7.40 2vwbB1 ILE 108 HA -0.35 0.17 0.82 -0.75 4.18 4.07 2vwbB1 ILE 108 HB -0.15 0.06 0.06 -0.04 1.89 1.83 2vwbB1 ILE 108 HG12 -0.24 0.03 -0.07 -0.04 1.49 1.17 2vwbB1 ILE 108 HG13 -0.16 -0.15 -0.07 -0.04 1.21 0.80 2vwbB1 ILE 108 HG23 -0.02 0.02 -0.04 -0.04 0.93 0.86 2vwbB1 ILE 108 HD13 0.12 0.05 0.05 -0.04 0.88 1.05 2vwbB1 ALA 109 H -0.17 0.49 -0.10 -0.55 8.40 8.07 2vwbB1 ALA 109 HA -0.16 0.10 0.40 -0.75 4.34 3.93 2vwbB1 ALA 109 HB3 -0.13 0.02 -0.15 -0.04 1.41 1.10 2vwbB1 HIS 110 H -0.21 0.22 -0.36 -0.55 8.41 7.52 2vwbB1 HIS 110 HA -0.15 0.13 0.32 -0.75 4.63 4.17 2vwbB1 HIS 110 HB2 -0.60 -0.03 0.06 -0.04 3.26 2.66 2vwbB1 HIS 110 HB3 -0.42 0.03 -0.20 -0.04 3.20 2.56 2vwbB1 HIS 110 HD2 -0.06 0.13 -0.00 -0.04 6.97 6.99 2vwbB1 HIS 110 HE1 -0.05 -0.18 -0.12 -0.04 7.75 7.36 2vwbB1 ILE 111 H -0.18 0.22 -0.38 -0.55 8.25 7.37 2vwbB1 ILE 111 HA -0.06 0.13 0.40 -0.75 4.18 3.90 2vwbB1 ILE 111 HB -0.06 0.01 0.01 -0.04 1.89 1.81 2vwbB1 ILE 111 HG12 -0.55 -0.02 -0.04 -0.04 1.49 0.85 2vwbB1 ILE 111 HG13 -0.24 0.07 -0.23 -0.04 1.21 0.77 2vwbB1 ILE 111 HG23 -0.22 0.10 -0.00 -0.04 0.93 0.76 2vwbB1 ILE 111 HD13 0.15 0.00 -0.11 -0.04 0.88 0.88 2vwbB1 GLU 112 H -0.07 0.28 -0.38 -0.55 8.60 7.88 2vwbB1 GLU 112 HA 0.12 0.12 0.49 -0.75 4.29 4.27 2vwbB1 GLU 112 HB2 -0.09 0.19 0.10 -0.04 2.09 2.25 2vwbB1 GLU 112 HB3 0.01 0.02 -0.13 -0.04 1.99 1.85 2vwbB1 GLU 112 HG2 0.07 -0.07 -0.08 -0.04 2.34 2.23 2vwbB1 GLU 112 HG3 -0.10 -0.01 -0.05 -0.04 2.34 2.13 2vwbB1 ILE 113 H 0.02 0.39 -0.10 -0.55 8.25 8.02 2vwbB1 ILE 113 HA -0.10 0.08 0.42 -0.75 4.18 3.82 2vwbB1 ILE 113 HB -0.04 0.02 0.13 -0.04 1.89 1.95 2vwbB1 ILE 113 HG12 -0.31 -0.06 -0.11 -0.04 1.49 0.97 2vwbB1 ILE 113 HG13 -0.67 0.00 -0.06 -0.04 1.21 0.45 2vwbB1 ILE 113 HG23 -0.05 0.02 -0.13 -0.04 0.93 0.72 2vwbB1 ILE 113 HD13 -0.33 0.00 -0.17 -0.04 0.88 0.34 2vwbB1 GLY 114 H -0.04 0.12 -0.82 -0.55 8.43 7.15 2vwbB1 GLY 114 HA2 -0.09 0.04 0.24 -0.51 4.01 3.69 2vwbB1 GLY 114 HA3 -0.05 0.10 0.08 -0.51 4.01 3.64 2vwbB1 LYS 115 H 0.00 0.39 -0.14 -0.55 8.42 8.12 2vwbB1 LYS 115 HA -0.09 -0.13 0.09 -0.75 4.32 3.43 2vwbB1 LYS 115 HB2 0.13 0.11 0.03 -0.04 1.87 2.10 2vwbB1 LYS 115 HB3 0.04 0.10 -0.07 -0.04 1.79 1.82 2vwbB1 LYS 115 HG2 0.04 -0.08 -0.25 -0.04 1.46 1.13 2vwbB1 LYS 115 HG3 0.04 -0.00 -0.02 -0.04 1.46 1.44 2vwbB1 LYS 115 HD2 0.17 -0.07 -0.09 -0.04 1.69 1.66 2vwbB1 LYS 115 HD3 0.18 -0.02 0.01 -0.04 1.68 1.80 2vwbB1 LYS 115 HE2 0.21 -0.06 -0.02 -0.04 2.99 3.07 2vwbB1 LYS 115 HE3 0.11 0.09 -0.00 -0.04 2.99 3.15 2vwbB1 LEU 116 H -0.16 0.19 -0.84 -0.55 8.37 7.02 2vwbB1 LEU 116 HA -0.24 0.11 0.57 -0.75 4.35 4.04 2vwbB1 LEU 116 HB2 -0.79 0.05 0.04 -0.04 1.64 0.90 2vwbB1 LEU 116 HB3 -0.69 0.03 0.03 -0.04 1.64 0.96 2vwbB1 LEU 116 HG -1.09 0.01 -0.02 -0.04 1.64 0.49 2vwbB1 LEU 116 HD13 -1.74 -0.02 -0.03 -0.04 0.93 -0.91 2vwbB1 LEU 116 HD23 -0.38 0.01 0.04 -0.04 0.89 0.52 2vwbB1 THR 117 H -0.32 0.53 0.06 -0.55 8.28 8.00 2vwbB1 THR 117 HA -0.20 0.15 0.69 -0.75 4.39 4.28 2vwbB1 THR 117 HB -0.08 -0.07 0.23 -0.04 4.32 4.36 2vwbB1 THR 117 HG23 -0.61 -0.01 -0.02 -0.04 1.22 0.54 2vwbB1 THR 118 H -0.17 0.04 -0.61 -0.55 8.28 6.99 2vwbB1 THR 118 HA -0.07 0.14 0.55 -0.75 4.39 4.25 2vwbB1 THR 118 HB -0.14 -0.05 -0.09 -0.04 4.32 3.99 2vwbB1 THR 118 HG23 -0.07 0.06 -0.37 -0.04 1.22 0.79 2vwbB1 GLU 119 H -0.17 0.18 -0.03 -0.55 8.60 8.03 2vwbB1 GLU 119 HA -0.12 0.18 0.40 -0.75 4.29 3.99 2vwbB1 GLU 119 HB2 -0.08 0.13 -0.09 -0.04 2.09 2.01 2vwbB1 GLU 119 HB3 -0.07 -0.05 0.25 -0.04 1.99 2.08 2vwbB1 GLU 119 HG2 -0.04 -0.06 -0.01 -0.04 2.34 2.19 2vwbB1 GLU 119 HG3 -0.06 0.00 0.06 -0.04 2.34 2.31 2vwbB1 ALA 120 H -0.32 0.02 -0.20 -0.55 8.40 7.36 2vwbB1 ALA 120 HA -0.35 0.14 0.56 -0.75 4.34 3.94 2vwbB1 ALA 120 HB3 -0.42 -0.04 -0.13 -0.04 1.41 0.78 2vwbB1 GLU 121 H -0.04 -0.05 0.02 -0.55 8.60 7.98 2vwbB1 GLU 121 HA 0.00 0.24 0.84 -0.75 4.29 4.62 2vwbB1 GLU 121 HB2 0.01 0.01 -0.05 -0.04 2.09 2.02 2vwbB1 GLU 121 HB3 -0.00 0.10 -0.10 -0.04 1.99 1.95 2vwbB1 GLU 121 HG2 -0.01 0.03 -0.16 -0.04 2.34 2.16 2vwbB1 GLU 121 HG3 0.02 -0.11 0.04 -0.04 2.34 2.24 2vwbB1 ASP 122 H 0.03 0.04 0.02 -0.55 8.40 7.94 2vwbB1 ASP 122 HA 0.08 0.16 0.58 -0.75 4.63 4.70 2vwbB1 ASP 122 HB2 0.05 0.09 0.06 -0.04 2.71 2.87 2vwbB1 ASP 122 HB3 0.04 -0.05 0.04 -0.04 2.70 2.69 2vwbB1 PRO 123 HA 0.08 0.20 0.77 -0.51 4.44 4.98 2vwbB1 PRO 123 HB2 0.09 0.01 -0.27 -0.04 2.28 2.06 2vwbB1 PRO 123 HB3 0.10 -0.02 -0.23 -0.04 2.02 1.83 2vwbB1 PRO 123 HG2 0.08 0.04 -0.09 -0.04 2.03 2.02 2vwbB1 PRO 123 HG3 0.03 -0.00 -0.16 -0.04 2.03 1.86 2vwbB1 PRO 123 HD2 0.15 0.09 0.11 -0.04 3.68 3.99 2vwbB1 PRO 123 HD3 0.08 0.15 -0.18 -0.04 3.65 3.65 2vwbB1 LEU 124 H 0.07 0.62 0.35 -0.55 8.37 8.86 2vwbB1 LEU 124 HA 0.08 0.10 0.73 -0.75 4.35 4.51 2vwbB1 LEU 124 HB2 0.01 -0.00 0.07 -0.04 1.64 1.67 2vwbB1 LEU 124 HB3 0.04 0.02 0.21 -0.04 1.64 1.87 2vwbB1 LEU 124 HG -0.02 0.02 -0.16 -0.04 1.64 1.44 2vwbB1 LEU 124 HD13 0.05 -0.00 -0.20 -0.04 0.93 0.74 2vwbB1 LEU 124 HD23 -0.01 0.01 -0.27 -0.04 0.89 0.57 2vwbB1 THR 125 H 0.11 0.67 0.24 -0.55 8.28 8.75 2vwbB1 THR 125 HA 0.07 0.14 0.90 -0.75 4.39 4.74 2vwbB1 THR 125 HB 0.03 -0.01 -0.05 -0.04 4.32 4.26 2vwbB1 THR 125 HG23 0.09 0.05 -0.03 -0.04 1.22 1.29 2vwbB1 LEU 126 H 0.07 0.58 0.33 -0.55 8.37 8.80 2vwbB1 LEU 126 HA 0.09 0.11 0.88 -0.75 4.35 4.68 2vwbB1 LEU 126 HB2 0.06 0.04 -0.01 -0.04 1.64 1.69 2vwbB1 LEU 126 HB3 0.07 0.04 0.14 -0.04 1.64 1.84 2vwbB1 LEU 126 HG 0.03 -0.05 -0.41 -0.04 1.64 1.16 2vwbB1 LEU 126 HD13 0.04 0.00 -0.21 -0.04 0.93 0.73 2vwbB1 LEU 126 HD23 0.00 -0.01 -0.14 -0.04 0.89 0.70 2vwbB1 TYR 127 H 0.15 0.95 0.38 -0.55 8.29 9.22 2vwbB1 TYR 127 HA -0.10 0.18 0.68 -0.75 4.56 4.56 2vwbB1 TYR 127 HB2 -0.06 0.07 -0.04 -0.04 3.06 2.99 2vwbB1 TYR 127 HB3 -0.03 0.00 0.23 -0.04 2.98 3.14 2vwbB1 TYR 127 HD2 -0.18 0.09 -0.16 -0.04 7.15 6.86 2vwbB1 TYR 127 HE2 -0.51 -0.00 -0.11 -0.04 6.85 6.18 2vwbB1 VAL 128 H -0.02 0.91 0.42 -0.55 8.24 9.01 2vwbB1 VAL 128 HA -0.20 0.22 1.14 -0.75 4.13 4.53 2vwbB1 VAL 128 HB -0.07 -0.12 0.03 -0.04 2.12 1.92 2vwbB1 VAL 128 HG13 -0.01 -0.00 -0.30 -0.04 0.97 0.63 2vwbB1 VAL 128 HG23 -0.06 0.02 -0.10 -0.04 0.95 0.77 2vwbB1 SER 129 H -0.18 0.53 0.36 -0.55 8.46 8.63 2vwbB1 SER 129 HA -0.07 -0.06 0.70 -0.75 4.49 4.30 2vwbB1 SER 129 HB2 -0.04 -0.13 0.34 -0.04 3.95 4.08 2vwbB1 SER 129 HB3 -0.15 0.18 0.01 -0.04 3.93 3.93 2vwbB1 GLY 130 H -0.01 0.18 0.24 -0.55 8.43 8.29 2vwbB1 GLY 130 HA2 -0.01 -0.08 0.62 -0.51 4.01 4.03 2vwbB1 GLY 130 HA3 0.02 0.16 0.35 -0.51 4.01 4.03 2vwbB1 GLY 131 H -0.03 -0.10 0.01 -0.55 8.43 7.77 2vwbB1 GLY 131 HA2 0.02 0.23 0.73 -0.51 4.01 4.49 2vwbB1 GLY 131 HA3 0.04 0.05 0.25 -0.51 4.01 3.84 2vwbB1 ASN 132 H -0.21 -0.08 0.03 -0.55 8.53 7.72 2vwbB1 ASN 132 HA -0.07 0.33 0.93 -0.75 4.76 5.20 2vwbB1 ASN 132 HB2 -0.92 -0.05 -0.08 -0.04 2.88 1.80 2vwbB1 ASN 132 HB3 -0.17 0.09 -0.01 -0.04 2.79 2.65 2vwbB1 ASN 132 HD21 0.32 0.07 -0.12 -0.04 7.03 7.26 2vwbB1 ASN 132 HD22 0.07 -0.03 -0.11 -0.04 7.74 7.63 2vwbB1 THR 133 H -0.04 0.31 0.05 -0.55 8.28 8.06 2vwbB1 THR 133 HA -0.09 0.30 0.57 -0.75 4.39 4.42 2vwbB1 THR 133 HB 0.12 -0.01 0.21 -0.04 4.32 4.60 2vwbB1 THR 133 HG23 0.17 0.03 -0.07 -0.04 1.22 1.32 2vwbB1 GLN 134 H 0.00 0.68 0.27 -0.55 8.47 8.87 2vwbB1 GLN 134 HA 0.06 0.25 1.09 -0.75 4.36 5.00 2vwbB1 GLN 134 HB2 0.18 -0.08 0.06 -0.04 2.15 2.27 2vwbB1 GLN 134 HB3 0.11 0.07 -0.05 -0.04 2.02 2.11 2vwbB1 GLN 134 HG2 0.05 0.12 0.08 -0.04 2.40 2.60 2vwbB1 GLN 134 HG3 0.04 -0.13 -0.33 -0.04 2.39 1.93 2vwbB1 GLN 134 HE21 0.08 -0.03 -0.02 -0.04 6.97 6.95 2vwbB1 GLN 134 HE22 0.05 0.06 -0.02 -0.04 7.69 7.74 2vwbB1 VAL 135 H 0.09 0.78 0.28 -0.55 8.24 8.84 2vwbB1 VAL 135 HA 0.11 0.24 1.07 -0.75 4.13 4.81 2vwbB1 VAL 135 HB 0.13 -0.02 0.07 -0.04 2.12 2.26 2vwbB1 VAL 135 HG13 0.10 0.03 -0.25 -0.04 0.97 0.81 2vwbB1 VAL 135 HG23 0.07 -0.02 -0.24 -0.04 0.95 0.73 2vwbB1 ILE 136 H 0.14 0.62 0.27 -0.55 8.25 8.72 2vwbB1 ILE 136 HA 0.30 0.33 1.24 -0.75 4.18 5.29 2vwbB1 ILE 136 HB 0.20 -0.00 -0.11 -0.04 1.89 1.93 2vwbB1 ILE 136 HG12 0.09 0.04 -0.00 -0.04 1.49 1.58 2vwbB1 ILE 136 HG13 0.00 -0.04 -0.14 -0.04 1.21 0.99 2vwbB1 ILE 136 HG23 0.10 -0.05 -0.29 -0.04 0.93 0.64 2vwbB1 ILE 136 HD13 0.06 -0.01 -0.06 -0.04 0.88 0.83 2vwbB1 ALA 137 H 0.46 0.48 0.31 -0.55 8.40 9.10 2vwbB1 ALA 137 HA 0.30 0.13 0.72 -0.75 4.34 4.74 2vwbB1 ALA 137 HB3 0.05 0.02 -0.01 -0.04 1.41 1.43 2vwbB1 TYR 138 H 0.27 0.21 0.11 -0.55 8.29 8.32 2vwbB1 TYR 138 HA -0.31 0.03 0.35 -0.75 4.56 3.88 2vwbB1 TYR 138 HB2 -0.80 -0.03 0.04 -0.04 3.06 2.23 2vwbB1 TYR 138 HB3 -0.19 0.05 0.12 -0.04 2.98 2.91 2vwbB1 TYR 138 HD2 -0.51 -0.00 -0.28 -0.04 7.15 6.31 2vwbB1 TYR 138 HE2 -0.29 0.07 -0.36 -0.04 6.85 6.23 2vwbB1 VAL 139 H -0.30 0.57 0.21 -0.55 8.24 8.17 2vwbB1 VAL 139 HA -0.28 0.10 0.86 -0.75 4.13 4.05 2vwbB1 VAL 139 HB 0.23 0.01 0.13 -0.04 2.12 2.44 2vwbB1 VAL 139 HG13 0.04 0.01 -0.08 -0.04 0.97 0.90 2vwbB1 VAL 139 HG23 -0.02 0.02 -0.31 -0.04 0.95 0.59 2vwbB1 SER 140 H -0.34 0.16 0.08 -0.55 8.46 7.81 2vwbB1 SER 140 HA -0.23 0.00 0.39 -0.75 4.49 3.89 2vwbB1 SER 140 HB2 -0.11 -0.00 0.12 -0.04 3.95 3.91 2vwbB1 SER 140 HB3 -0.11 0.00 0.04 -0.04 3.93 3.82 2vwbB1 LYS 141 H -0.52 0.07 -0.06 -0.55 8.42 7.36 2vwbB1 LYS 141 HA 0.00 -0.00 0.26 -0.75 4.32 3.82 2vwbB1 LYS 141 HB2 -0.10 0.22 -0.22 -0.04 1.87 1.73 2vwbB1 LYS 141 HB3 -0.06 0.01 0.13 -0.04 1.79 1.84 2vwbB1 LYS 141 HG2 -0.05 0.05 0.00 -0.04 1.46 1.42 2vwbB1 LYS 141 HG3 -0.09 -0.11 -0.11 -0.04 1.46 1.10 2vwbB1 LYS 141 HD2 -0.08 0.02 -0.13 -0.04 1.69 1.46 2vwbB1 LYS 141 HD3 -0.06 0.02 -0.04 -0.04 1.68 1.56 2vwbB1 LYS 141 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.84 2vwbB1 LYS 141 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 2vwbB1 LYS 142 H -0.35 0.26 -0.63 -0.55 8.42 7.14 2vwbB1 LYS 142 HA 0.04 0.05 0.59 -0.75 4.32 4.24 2vwbB1 LYS 142 HB2 -0.06 0.05 -0.06 -0.04 1.87 1.76 2vwbB1 LYS 142 HB3 0.01 0.02 -0.01 -0.04 1.79 1.76 2vwbB1 LYS 142 HG2 0.00 0.05 0.06 -0.04 1.46 1.53 2vwbB1 LYS 142 HG3 -0.04 0.04 -0.51 -0.04 1.46 0.91 2vwbB1 LYS 142 HD2 -0.03 -0.05 -0.02 -0.04 1.69 1.55 2vwbB1 LYS 142 HD3 -0.00 0.21 -0.00 -0.04 1.68 1.84 2vwbB1 LYS 142 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.86 2vwbB1 LYS 142 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.87 2vwbB1 TYR 143 H 0.20 0.19 0.04 -0.55 8.29 8.16 2vwbB1 TYR 143 HA 0.17 0.07 0.44 -0.75 4.56 4.49 2vwbB1 TYR 143 HB2 0.07 0.06 0.02 -0.04 3.06 3.17 2vwbB1 TYR 143 HB3 0.08 -0.04 -0.19 -0.04 2.98 2.79 2vwbB1 TYR 143 HD2 0.13 0.01 -0.12 -0.04 7.15 7.13 2vwbB1 TYR 143 HE2 0.18 0.04 -0.04 -0.04 6.85 6.99 2vwbB1 ARG 144 H 0.22 0.35 0.16 -0.55 8.46 8.64 2vwbB1 ARG 144 HA -0.05 0.05 0.84 -0.75 4.34 4.42 2vwbB1 ARG 144 HB2 -0.22 0.10 0.09 -0.04 1.90 1.83 2vwbB1 ARG 144 HB3 -0.52 0.05 -0.05 -0.04 1.80 1.24 2vwbB1 ARG 144 HG2 -0.11 -0.06 -0.12 -0.04 1.67 1.34 2vwbB1 ARG 144 HG3 -0.06 0.13 -0.43 -0.04 1.67 1.27 2vwbB1 ARG 144 HD2 -0.06 0.22 0.09 -0.04 3.22 3.43 2vwbB1 ARG 144 HD3 -0.23 -0.03 0.01 -0.04 3.22 2.94 2vwbB1 VAL 145 H -0.13 0.11 0.14 -0.55 8.24 7.82 2vwbB1 VAL 145 HA 0.03 0.11 0.74 -0.75 4.13 4.25 2vwbB1 VAL 145 HB -0.08 0.03 0.15 -0.04 2.12 2.18 2vwbB1 VAL 145 HG13 0.00 0.02 -0.15 -0.04 0.97 0.80 2vwbB1 VAL 145 HG23 0.02 -0.03 -0.00 -0.04 0.95 0.89 2vwbB1 PHE 146 H 0.19 0.80 0.50 -0.55 8.34 9.29 2vwbB1 PHE 146 HA -0.01 0.18 0.86 -0.75 4.62 4.89 2vwbB1 PHE 146 HB2 0.04 0.05 0.05 -0.04 3.15 3.25 2vwbB1 PHE 146 HB3 0.02 -0.02 0.10 -0.04 3.06 3.12 2vwbB1 PHE 146 HD2 0.01 -0.05 0.04 -0.04 7.28 7.24 2vwbB1 PHE 146 HE2 -0.00 0.13 0.04 -0.04 7.38 7.51 2vwbB1 PHE 146 HZ -0.03 0.01 -0.02 -0.04 7.32 7.25 2vwbB1 GLY 147 H 0.10 0.18 0.24 -0.55 8.43 8.40 2vwbB1 GLY 147 HA2 0.03 0.14 0.32 -0.51 4.01 4.00 2vwbB1 GLY 147 HA3 0.07 0.13 0.53 -0.51 4.01 4.23 2vwbB1 GLU 148 H 0.00 0.32 0.27 -0.55 8.60 8.65 2vwbB1 GLU 148 HA 0.03 0.11 0.66 -0.75 4.29 4.33 2vwbB1 GLU 148 HB2 0.02 0.00 0.27 -0.04 2.09 2.34 2vwbB1 GLU 148 HB3 0.02 -0.02 -0.06 -0.04 1.99 1.89 2vwbB1 GLU 148 HG2 -0.01 -0.11 -0.13 -0.04 2.34 2.05 2vwbB1 GLU 148 HG3 -0.01 0.34 -0.26 -0.04 2.34 2.37 2vwbB1 THR 149 H 0.02 0.35 0.30 -0.55 8.28 8.40 2vwbB1 THR 149 HA -0.11 0.17 0.74 -0.75 4.39 4.44 2vwbB1 THR 149 HB 0.13 -0.06 0.06 -0.04 4.32 4.41 2vwbB1 THR 149 HG23 0.06 0.03 -0.13 -0.04 1.22 1.14 2vwbB1 LEU 150 H -0.10 0.43 0.37 -0.55 8.37 8.53 2vwbB1 LEU 150 HA -0.02 0.24 0.77 -0.75 4.35 4.58 2vwbB1 LEU 150 HB2 -0.06 -0.10 0.05 -0.04 1.64 1.49 2vwbB1 LEU 150 HB3 -0.02 -0.00 0.10 -0.04 1.64 1.68 2vwbB1 LEU 150 HG -0.05 0.08 -0.08 -0.04 1.64 1.54 2vwbB1 LEU 150 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.73 2vwbB1 LEU 150 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.77 2vwbB1 ASP 151 H 0.00 -0.04 -0.17 -0.55 8.40 7.64 2vwbB1 ASP 151 HA 0.02 0.32 0.71 -0.75 4.63 4.93 2vwbB1 ASP 151 HB2 0.03 0.05 0.14 -0.04 2.71 2.89 2vwbB1 ASP 151 HB3 0.01 0.16 -0.01 -0.04 2.70 2.82 2vwbB1 ILE 152 H 0.11 -0.07 0.16 -0.55 8.25 7.90 2vwbB1 ILE 152 HA 0.06 0.27 0.74 -0.75 4.18 4.50 2vwbB1 ILE 152 HB 0.05 0.02 0.05 -0.04 1.89 1.97 2vwbB1 ILE 152 HG12 0.14 -0.22 0.04 -0.04 1.49 1.40 2vwbB1 ILE 152 HG13 0.13 0.09 -0.30 -0.04 1.21 1.08 2vwbB1 ILE 152 HG23 0.05 0.02 -0.06 -0.04 0.93 0.89 2vwbB1 ILE 152 HD13 0.04 0.02 -0.15 -0.04 0.88 0.75 2vwbB1 ALA 153 H 0.04 0.19 0.05 -0.55 8.40 8.13 2vwbB1 ALA 153 HA 0.10 0.12 0.35 -0.75 4.34 4.15 2vwbB1 ALA 153 HB3 -0.02 0.10 -0.42 -0.04 1.41 1.02 2vwbB1 VAL 154 H -0.04 0.19 0.11 -0.55 8.24 7.95 2vwbB1 VAL 154 HA -0.83 0.10 0.25 -0.75 4.13 2.90 2vwbB1 VAL 154 HB -0.13 0.01 -0.16 -0.04 2.12 1.80 2vwbB1 VAL 154 HG13 -0.51 0.03 -0.04 -0.04 0.97 0.42 2vwbB1 VAL 154 HG23 -0.03 -0.01 0.09 -0.04 0.95 0.96 2vwbB1 GLY 155 H -0.09 0.34 -0.06 -0.55 8.43 8.07 2vwbB1 GLY 155 HA2 -0.04 -0.01 0.29 -0.51 4.01 3.74 2vwbB1 GLY 155 HA3 -0.04 -0.00 0.02 -0.51 4.01 3.48 2vwbB1 ASN 156 H -0.03 0.15 -0.02 -0.55 8.53 8.08 2vwbB1 ASN 156 HA 0.00 0.02 0.40 -0.75 4.76 4.42 2vwbB1 ASN 156 HB2 0.01 0.23 0.22 -0.04 2.88 3.30 2vwbB1 ASN 156 HB3 0.00 0.01 0.06 -0.04 2.79 2.82 2vwbB1 ASN 156 HD21 0.04 0.02 0.03 -0.04 7.03 7.07 2vwbB1 ASN 156 HD22 0.03 0.05 0.10 -0.04 7.74 7.88 2vwbB1 CYS 157 H -0.10 0.56 -0.41 -0.55 8.50 8.01 2vwbB1 CYS 157 HA -0.03 -0.05 0.25 -0.75 4.58 3.99 2vwbB1 CYS 157 HB2 -0.18 -0.08 -0.06 -0.04 2.97 2.62 2vwbB1 CYS 157 HB3 -0.33 0.20 0.12 -0.04 2.97 2.93 2vwbB1 LEU 158 H -0.10 0.57 0.00 -0.55 8.37 8.30 2vwbB1 LEU 158 HA -0.00 0.03 0.42 -0.75 4.35 4.04 2vwbB1 LEU 158 HB2 -0.02 -0.04 0.14 -0.04 1.64 1.68 2vwbB1 LEU 158 HB3 0.00 -0.05 -0.02 -0.04 1.64 1.53 2vwbB1 LEU 158 HG -0.09 0.26 0.01 -0.04 1.64 1.78 2vwbB1 LEU 158 HD13 0.06 -0.04 -0.06 -0.04 0.93 0.85 2vwbB1 LEU 158 HD23 -0.14 -0.00 -0.10 -0.04 0.89 0.60 2vwbB1 ASP 159 H -0.03 0.55 0.01 -0.55 8.40 8.38 2vwbB1 ASP 159 HA -0.11 -0.07 0.28 -0.75 4.63 3.98 2vwbB1 ASP 159 HB2 -0.03 0.15 0.15 -0.04 2.71 2.94 2vwbB1 ASP 159 HB3 -0.13 0.01 -0.06 -0.04 2.70 2.48 2vwbB1 GLN 160 H -0.02 0.67 -0.27 -0.55 8.47 8.31 2vwbB1 GLN 160 HA -0.01 -0.01 0.37 -0.75 4.36 3.95 2vwbB1 GLN 160 HB2 0.02 0.14 0.11 -0.04 2.15 2.38 2vwbB1 GLN 160 HB3 0.02 -0.05 -0.05 -0.04 2.02 1.90 2vwbB1 GLN 160 HG2 0.03 -0.03 0.00 -0.04 2.40 2.36 2vwbB1 GLN 160 HG3 0.02 0.06 -0.02 -0.04 2.39 2.41 2vwbB1 GLN 160 HE21 0.03 -0.04 -0.05 -0.04 6.97 6.87 2vwbB1 GLN 160 HE22 0.02 -0.04 -0.10 -0.04 7.69 7.53 2vwbB1 PHE 161 H 0.12 0.52 0.00 -0.55 8.34 8.43 2vwbB1 PHE 161 HA -0.04 -0.02 0.48 -0.75 4.62 4.29 2vwbB1 PHE 161 HB2 -0.08 -0.01 0.10 -0.04 3.15 3.12 2vwbB1 PHE 161 HB3 -0.07 -0.00 0.15 -0.04 3.06 3.09 2vwbB1 PHE 161 HD2 -0.09 -0.03 -0.11 -0.04 7.28 7.01 2vwbB1 PHE 161 HE2 -0.06 0.04 -0.05 -0.04 7.38 7.27 2vwbB1 PHE 161 HZ -0.11 -0.04 -0.02 -0.04 7.32 7.11 2vwbB1 ALA 162 H 0.07 0.69 -0.07 -0.55 8.40 8.54 2vwbB1 ALA 162 HA -0.09 -0.01 0.25 -0.75 4.34 3.73 2vwbB1 ALA 162 HB3 -0.04 0.03 -0.02 -0.04 1.41 1.35 2vwbB1 ARG 163 H -0.11 0.49 -0.21 -0.55 8.46 8.08 2vwbB1 ARG 163 HA -0.08 0.04 0.30 -0.75 4.34 3.84 2vwbB1 ARG 163 HB2 -0.10 0.05 0.12 -0.04 1.90 1.94 2vwbB1 ARG 163 HB3 -0.01 0.03 0.16 -0.04 1.80 1.94 2vwbB1 ARG 163 HG2 0.01 -0.00 -0.09 -0.04 1.67 1.54 2vwbB1 ARG 163 HG3 0.04 -0.02 0.01 -0.04 1.67 1.66 2vwbB1 ARG 163 HD2 0.06 -0.01 -0.01 -0.04 3.22 3.21 2vwbB1 ARG 163 HD3 0.08 -0.04 -0.02 -0.04 3.22 3.20 2vwbB1 TYR 164 H 0.02 0.48 -0.01 -0.55 8.29 8.23 2vwbB1 TYR 164 HA -0.10 -0.09 0.35 -0.75 4.56 3.96 2vwbB1 TYR 164 HB2 -0.10 0.00 0.18 -0.04 3.06 3.11 2vwbB1 TYR 164 HB3 -0.35 0.13 0.15 -0.04 2.98 2.87 2vwbB1 TYR 164 HD2 -0.15 0.03 -0.01 -0.04 7.15 6.98 2vwbB1 TYR 164 HE2 0.10 -0.03 0.02 -0.04 6.85 6.91 2vwbB1 VAL 165 H -0.32 0.55 -0.73 -0.55 8.24 7.19 2vwbB1 VAL 165 HA -0.36 0.05 0.99 -0.75 4.13 4.06 2vwbB1 VAL 165 HB -0.72 0.01 0.07 -0.04 2.12 1.44 2vwbB1 VAL 165 HG13 -0.66 -0.03 -0.05 -0.04 0.97 0.19 2vwbB1 VAL 165 HG23 -1.19 -0.01 -0.14 -0.04 0.95 -0.44 2vwbB1 ASN 166 H -0.15 0.09 0.06 -0.55 8.53 7.99 2vwbB1 ASN 166 HA -0.11 0.08 0.35 -0.75 4.76 4.33 2vwbB1 ASN 166 HB2 -0.06 -0.06 0.17 -0.04 2.88 2.89 2vwbB1 ASN 166 HB3 -0.07 -0.04 0.11 -0.04 2.79 2.75 2vwbB1 ASN 166 HD21 -0.06 -0.02 0.06 -0.04 7.03 6.97 2vwbB1 ASN 166 HD22 -0.04 -0.03 0.07 -0.04 7.74 7.70 2vwbB1 LEU 167 H -0.12 0.40 0.07 -0.55 8.37 8.17 2vwbB1 LEU 167 HA -0.18 0.03 0.53 -0.75 4.35 3.97 2vwbB1 LEU 167 HB2 -0.09 0.07 0.05 -0.04 1.64 1.63 2vwbB1 LEU 167 HB3 -0.13 -0.15 0.14 -0.04 1.64 1.46 2vwbB1 LEU 167 HG -0.09 0.25 -0.15 -0.04 1.64 1.61 2vwbB1 LEU 167 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.79 2vwbB1 LEU 167 HD23 -0.04 -0.06 0.07 -0.04 0.89 0.83 2vwbB1 PRO 168 HA -0.05 0.14 0.45 -0.51 4.44 4.47 2vwbB1 PRO 168 HB2 0.06 -0.09 0.09 -0.04 2.28 2.29 2vwbB1 PRO 168 HB3 -0.05 0.03 0.17 -0.04 2.02 2.13 2vwbB1 PRO 168 HG2 -1.18 0.02 0.08 -0.04 2.03 0.91 2vwbB1 PRO 168 HG3 -0.36 0.09 0.06 -0.04 2.03 1.78 2vwbB1 PRO 168 HD2 -0.93 0.03 0.17 -0.04 3.68 2.90 2vwbB1 PRO 168 HD3 -0.53 0.18 0.21 -0.04 3.65 3.48 2vwbB1 HIS 169 H 0.13 0.10 0.13 -0.55 8.41 8.23 2vwbB1 HIS 169 HA 0.04 0.28 0.89 -0.75 4.63 5.08 2vwbB1 HIS 169 HB2 0.00 0.04 -0.04 -0.04 3.26 3.23 2vwbB1 HIS 169 HB3 0.01 0.00 0.04 -0.04 3.20 3.21 2vwbB1 HIS 169 HD2 0.00 0.04 -0.02 -0.04 6.97 6.95 2vwbB1 HIS 169 HE1 0.01 -0.07 0.01 -0.04 7.75 7.66 2vwbB1 PRO 170 HA 0.11 0.14 0.75 -0.51 4.44 4.93 2vwbB1 PRO 170 HB2 0.08 -0.07 -0.04 -0.04 2.28 2.20 2vwbB1 PRO 170 HB3 0.05 0.06 0.08 -0.04 2.02 2.17 2vwbB1 PRO 170 HG2 0.25 0.06 0.05 -0.04 2.03 2.35 2vwbB1 PRO 170 HG3 0.12 0.10 0.07 -0.04 2.03 2.28 2vwbB1 PRO 170 HD2 0.30 0.06 0.01 -0.04 3.68 4.01 2vwbB1 PRO 170 HD3 0.16 0.04 0.12 -0.04 3.65 3.93 2vwbB1 GLY 171 H 0.21 0.14 -0.22 -0.55 8.43 8.01 2vwbB1 GLY 171 HA2 0.04 0.26 0.11 -0.51 4.01 3.91 2vwbB1 GLY 171 HA3 0.00 0.13 0.35 -0.51 4.01 3.98 2vwbB1 GLY 172 H 0.02 0.24 0.05 -0.55 8.43 8.20 2vwbB1 GLY 172 HA2 0.04 0.07 0.32 -0.51 4.01 3.93 2vwbB1 GLY 172 HA3 0.03 0.06 0.27 -0.51 4.01 3.86 2vwbB1 PRO 173 HA -0.06 0.04 0.27 -0.51 4.44 4.17 2vwbB1 PRO 173 HB2 -0.50 0.06 -0.07 -0.04 2.28 1.73 2vwbB1 PRO 173 HB3 -0.20 0.10 0.01 -0.04 2.02 1.89 2vwbB1 PRO 173 HG2 -0.14 0.08 -0.07 -0.04 2.03 1.87 2vwbB1 PRO 173 HG3 -0.08 0.07 -0.02 -0.04 2.03 1.97 2vwbB1 PRO 173 HD2 -0.04 0.03 -0.40 -0.04 3.68 3.23 2vwbB1 PRO 173 HD3 -0.02 0.08 -0.02 -0.04 3.65 3.65 2vwbB1 TYR 174 H -0.05 0.20 -0.40 -0.55 8.29 7.49 2vwbB1 TYR 174 HA 0.02 0.09 0.54 -0.75 4.56 4.45 2vwbB1 TYR 174 HB2 0.00 0.15 0.04 -0.04 3.06 3.22 2vwbB1 TYR 174 HB3 0.01 0.06 0.08 -0.04 2.98 3.09 2vwbB1 TYR 174 HD2 0.01 0.01 -0.01 -0.04 7.15 7.12 2vwbB1 TYR 174 HE2 0.01 -0.02 -0.00 -0.04 6.85 6.80 2vwbB1 ILE 175 H 0.10 0.36 -0.14 -0.55 8.25 8.02 2vwbB1 ILE 175 HA 0.10 0.13 0.66 -0.75 4.18 4.32 2vwbB1 ILE 175 HB 0.12 0.01 0.04 -0.04 1.89 2.02 2vwbB1 ILE 175 HG12 0.03 -0.08 -0.04 -0.04 1.49 1.36 2vwbB1 ILE 175 HG13 0.03 0.04 -0.27 -0.04 1.21 0.97 2vwbB1 ILE 175 HG23 0.10 0.03 -0.01 -0.04 0.93 1.01 2vwbB1 ILE 175 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.67 2vwbB1 GLU 176 H 0.05 0.63 0.02 -0.55 8.60 8.76 2vwbB1 GLU 176 HA 0.06 0.04 0.40 -0.75 4.29 4.04 2vwbB1 GLU 176 HB2 0.07 -0.05 -0.01 -0.04 2.09 2.07 2vwbB1 GLU 176 HB3 0.03 0.10 0.07 -0.04 1.99 2.15 2vwbB1 GLU 176 HG2 0.06 0.08 -0.26 -0.04 2.34 2.18 2vwbB1 GLU 176 HG3 0.11 -0.08 0.02 -0.04 2.34 2.34 2vwbB1 GLU 177 H 0.04 0.49 -0.17 -0.55 8.60 8.41 2vwbB1 GLU 177 HA 0.04 0.03 0.45 -0.75 4.29 4.06 2vwbB1 GLU 177 HB2 0.05 0.08 0.17 -0.04 2.09 2.36 2vwbB1 GLU 177 HB3 0.05 0.02 -0.02 -0.04 1.99 2.00 2vwbB1 GLU 177 HG2 -0.01 -0.04 0.06 -0.04 2.34 2.32 2vwbB1 GLU 177 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 2vwbB1 LEU 178 H 0.08 0.39 -0.24 -0.55 8.37 8.06 2vwbB1 LEU 178 HA 0.07 0.03 0.42 -0.75 4.35 4.11 2vwbB1 LEU 178 HB2 0.09 0.11 0.19 -0.04 1.64 1.99 2vwbB1 LEU 178 HB3 0.09 -0.08 -0.09 -0.04 1.64 1.51 2vwbB1 LEU 178 HG 0.08 0.01 0.09 -0.04 1.64 1.78 2vwbB1 LEU 178 HD13 0.07 0.01 -0.01 -0.04 0.93 0.96 2vwbB1 LEU 178 HD23 0.06 -0.03 0.04 -0.04 0.89 0.92 2vwbB1 ALA 179 H 0.08 0.26 -0.77 -0.55 8.40 7.42 2vwbB1 ALA 179 HA 0.14 -0.01 0.29 -0.75 4.34 4.01 2vwbB1 ALA 179 HB3 0.10 0.05 -0.04 -0.04 1.41 1.47 2vwbB1 ARG 180 H 0.08 0.37 -0.06 -0.55 8.46 8.30 2vwbB1 ARG 180 HA 0.09 0.01 0.41 -0.75 4.34 4.10 2vwbB1 ARG 180 HB2 0.06 0.02 0.18 -0.04 1.90 2.12 2vwbB1 ARG 180 HB3 0.04 0.04 -0.00 -0.04 1.80 1.84 2vwbB1 ARG 180 HG2 0.03 -0.00 0.05 -0.04 1.67 1.71 2vwbB1 ARG 180 HG3 0.05 0.01 0.15 -0.04 1.67 1.84 2vwbB1 ARG 180 HD2 0.05 -0.01 0.03 -0.04 3.22 3.25 2vwbB1 ARG 180 HD3 0.06 -0.03 0.05 -0.04 3.22 3.26 2vwbB1 LYS 181 H 0.05 0.22 -0.82 -0.55 8.42 7.31 2vwbB1 LYS 181 HA -0.00 0.10 0.67 -0.75 4.32 4.33 2vwbB1 LYS 181 HB2 0.04 0.21 0.15 -0.04 1.87 2.23 2vwbB1 LYS 181 HB3 0.02 -0.12 0.25 -0.04 1.79 1.90 2vwbB1 LYS 181 HG2 0.01 -0.00 0.02 -0.04 1.46 1.44 2vwbB1 LYS 181 HG3 0.03 0.00 -0.07 -0.04 1.46 1.37 2vwbB1 LYS 181 HD2 0.04 -0.00 0.02 -0.04 1.69 1.71 2vwbB1 LYS 181 HD3 0.03 -0.05 0.06 -0.04 1.68 1.67 2vwbB1 LYS 181 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 2vwbB1 LYS 181 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 2vwbB1 GLY 182 H -0.09 0.25 -0.42 -0.55 8.43 7.63 2vwbB1 GLY 182 HA2 -0.05 0.19 0.75 -0.51 4.01 4.39 2vwbB1 GLY 182 HA3 -0.25 -0.01 0.37 -0.51 4.01 3.61 2vwbB1 LYS 183 H -0.08 0.04 0.14 -0.55 8.42 7.97 2vwbB1 LYS 183 HA -0.15 0.21 0.87 -0.75 4.32 4.49 2vwbB1 LYS 183 HB2 -0.03 -0.09 0.11 -0.04 1.87 1.82 2vwbB1 LYS 183 HB3 -0.05 0.01 0.04 -0.04 1.79 1.75 2vwbB1 LYS 183 HG2 -0.04 0.05 -0.06 -0.04 1.46 1.37 2vwbB1 LYS 183 HG3 -0.02 -0.03 -0.00 -0.04 1.46 1.36 2vwbB1 LYS 183 HD2 -0.06 0.04 -0.13 -0.04 1.69 1.50 2vwbB1 LYS 183 HD3 -0.04 0.06 -0.22 -0.04 1.68 1.44 2vwbB1 LYS 183 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2vwbB1 LYS 183 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.88 2vwbB1 LYS 184 H -0.00 0.02 0.15 -0.55 8.42 8.04 2vwbB1 LYS 184 HA 0.03 0.15 0.64 -0.75 4.32 4.38 2vwbB1 LYS 184 HB2 0.02 -0.00 0.05 -0.04 1.87 1.90 2vwbB1 LYS 184 HB3 0.05 -0.05 0.01 -0.04 1.79 1.76 2vwbB1 LYS 184 HG2 0.05 0.00 -0.09 -0.04 1.46 1.39 2vwbB1 LYS 184 HG3 0.03 0.02 -0.02 -0.04 1.46 1.45 2vwbB1 LYS 184 HD2 0.05 -0.06 -0.26 -0.04 1.69 1.38 2vwbB1 LYS 184 HD3 0.04 0.04 -0.10 -0.04 1.68 1.62 2vwbB1 LYS 184 HE2 0.03 0.04 -0.02 -0.04 2.99 3.00 2vwbB1 LYS 184 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.92 2vwbB1 LEU 185 H 0.10 0.19 0.07 -0.55 8.37 8.18 2vwbB1 LEU 185 HA 0.25 0.15 0.78 -0.75 4.35 4.77 2vwbB1 LEU 185 HB2 0.29 0.02 -0.04 -0.04 1.64 1.87 2vwbB1 LEU 185 HB3 0.14 -0.04 0.14 -0.04 1.64 1.83 2vwbB1 LEU 185 HG 0.23 0.13 -0.20 -0.04 1.64 1.76 2vwbB1 LEU 185 HD13 0.11 -0.01 -0.00 -0.04 0.93 0.99 2vwbB1 LEU 185 HD23 0.04 -0.03 -0.11 -0.04 0.89 0.75 2vwbB1 VAL 186 H 0.11 0.15 -0.05 -0.55 8.24 7.90 2vwbB1 VAL 186 HA 0.06 0.05 0.40 -0.75 4.13 3.88 2vwbB1 VAL 186 HB 0.02 0.07 0.01 -0.04 2.12 2.18 2vwbB1 VAL 186 HG13 0.06 0.01 -0.11 -0.04 0.97 0.88 2vwbB1 VAL 186 HG23 -0.03 0.01 -0.16 -0.04 0.95 0.73 2vwbB1 ASP 187 H 0.03 0.09 0.13 -0.55 8.40 8.10 2vwbB1 ASP 187 HA 0.12 0.06 0.58 -0.75 4.63 4.63 2vwbB1 ASP 187 HB2 0.06 0.00 0.10 -0.04 2.71 2.83 2vwbB1 ASP 187 HB3 0.02 -0.03 0.15 -0.04 2.70 2.80 2vwbB1 LEU 188 H -0.32 0.17 0.17 -0.55 8.37 7.83 2vwbB1 LEU 188 HA -0.20 0.22 0.74 -0.75 4.35 4.35 2vwbB1 LEU 188 HB2 -1.41 -0.08 -0.06 -0.04 1.64 0.05 2vwbB1 LEU 188 HB3 -0.40 0.12 0.13 -0.04 1.64 1.45 2vwbB1 LEU 188 HG -0.38 -0.03 -0.61 -0.04 1.64 0.58 2vwbB1 LEU 188 HD13 -0.39 -0.02 -0.14 -0.04 0.93 0.34 2vwbB1 LEU 188 HD23 -0.18 0.07 0.03 -0.04 0.89 0.77 2vwbB1 PRO 189 HA 0.08 0.13 0.71 -0.51 4.44 4.85 2vwbB1 PRO 189 HB2 0.02 -0.05 -0.17 -0.04 2.28 2.04 2vwbB1 PRO 189 HB3 0.02 0.05 -0.02 -0.04 2.02 2.03 2vwbB1 PRO 189 HG2 -0.02 -0.11 -0.28 -0.04 2.03 1.57 2vwbB1 PRO 189 HG3 -0.02 0.06 -0.04 -0.04 2.03 1.99 2vwbB1 PRO 189 HD2 -0.14 0.10 0.21 -0.04 3.68 3.81 2vwbB1 PRO 189 HD3 -0.10 0.21 0.21 -0.04 3.65 3.93 2vwbB1 TYR 190 H 0.26 0.23 0.07 -0.55 8.29 8.29 2vwbB1 TYR 190 HA 0.17 0.13 0.73 -0.75 4.56 4.83 2vwbB1 TYR 190 HB2 0.21 0.03 0.00 -0.04 3.06 3.26 2vwbB1 TYR 190 HB3 0.10 0.02 0.18 -0.04 2.98 3.23 2vwbB1 TYR 190 HD2 0.05 -0.00 -0.07 -0.04 7.15 7.08 2vwbB1 TYR 190 HE2 0.04 -0.04 -0.18 -0.04 6.85 6.62 2vwbB1 THR 191 H -0.11 0.24 -0.09 -0.55 8.28 7.77 2vwbB1 THR 191 HA 0.01 0.23 0.75 -0.75 4.39 4.63 2vwbB1 THR 191 HB -0.08 -0.08 -0.03 -0.04 4.32 4.09 2vwbB1 THR 191 HG23 0.01 0.01 -0.16 -0.04 1.22 1.03 2vwbB1 VAL 192 H 0.01 0.34 0.18 -0.55 8.24 8.23 2vwbB1 VAL 192 HA -0.10 0.15 0.91 -0.75 4.13 4.35 2vwbB1 VAL 192 HB 0.08 -0.02 0.06 -0.04 2.12 2.20 2vwbB1 VAL 192 HG13 0.04 0.01 -0.25 -0.04 0.97 0.74 2vwbB1 VAL 192 HG23 -0.03 -0.02 -0.15 -0.04 0.95 0.71 2vwbB1 LYS 193 H -0.03 0.67 0.06 -0.55 8.42 8.57 2vwbB1 LYS 193 HA 0.03 0.28 0.80 -0.75 4.32 4.68 2vwbB1 LYS 193 HB2 -0.02 -0.07 -0.05 -0.04 1.87 1.69 2vwbB1 LYS 193 HB3 0.02 0.02 -0.06 -0.04 1.79 1.73 2vwbB1 LYS 193 HG2 0.02 0.02 -0.08 -0.04 1.46 1.39 2vwbB1 LYS 193 HG3 0.00 0.13 -0.42 -0.04 1.46 1.13 2vwbB1 LYS 193 HD2 -0.03 -0.08 -0.28 -0.04 1.69 1.25 2vwbB1 LYS 193 HD3 -0.01 0.01 -0.15 -0.04 1.68 1.49 2vwbB1 LYS 193 HE2 0.01 0.08 -0.15 -0.04 2.99 2.89 2vwbB1 LYS 193 HE3 -0.01 -0.09 -0.16 -0.04 2.99 2.68 2vwbB1 GLY 194 H 0.06 0.52 0.24 -0.55 8.43 8.70 2vwbB1 GLY 194 HA2 0.06 0.01 0.33 -0.51 4.01 3.89 2vwbB1 GLY 194 HA3 0.03 0.01 0.54 -0.51 4.01 4.08 2vwbB1 MET 195 H 0.01 0.15 0.17 -0.55 8.47 8.25 2vwbB1 MET 195 HA 0.04 0.18 0.79 -0.75 4.52 4.77 2vwbB1 MET 195 HB2 -0.00 -0.06 0.10 -0.04 2.15 2.14 2vwbB1 MET 195 HB3 0.03 0.12 0.27 -0.04 2.03 2.41 2vwbB1 MET 195 HG2 -0.00 -0.08 -0.07 -0.04 2.63 2.44 2vwbB1 MET 195 HG3 -0.03 0.09 0.06 -0.04 2.56 2.64 2vwbB1 MET 195 HE3 0.09 0.05 0.12 -0.04 2.10 2.32 2vwbB1 ASP 196 H -0.00 0.45 -0.30 -0.55 8.40 7.99 2vwbB1 ASP 196 HA -0.02 0.02 0.98 -0.75 4.63 4.85 2vwbB1 ASP 196 HB2 -0.03 0.10 0.08 -0.04 2.71 2.82 2vwbB1 ASP 196 HB3 -0.05 0.18 0.14 -0.04 2.70 2.93 2vwbB1 ILE 197 H -0.12 0.31 0.19 -0.55 8.25 8.08 2vwbB1 ILE 197 HA -0.18 0.24 0.96 -0.75 4.18 4.44 2vwbB1 ILE 197 HB -0.50 -0.00 0.14 -0.04 1.89 1.49 2vwbB1 ILE 197 HG12 -0.41 -0.12 -0.18 -0.04 1.49 0.74 2vwbB1 ILE 197 HG13 -0.47 -0.03 -0.18 -0.04 1.21 0.49 2vwbB1 ILE 197 HG23 -0.16 0.01 -0.14 -0.04 0.93 0.59 2vwbB1 ILE 197 HD13 -0.03 0.02 -0.22 -0.04 0.88 0.61 2vwbB1 ALA 198 H -0.41 0.61 0.25 -0.55 8.40 8.30 2vwbB1 ALA 198 HA -0.27 -0.08 0.84 -0.75 4.34 4.08 2vwbB1 ALA 198 HB3 -0.11 0.02 -0.10 -0.04 1.41 1.19 2vwbB1 PHE 199 H -0.04 0.02 0.19 -0.55 8.34 7.95 2vwbB1 PHE 199 HA -0.04 0.36 1.10 -0.75 4.62 5.29 2vwbB1 PHE 199 HB2 -0.02 0.00 0.00 -0.04 3.15 3.10 2vwbB1 PHE 199 HB3 -0.03 0.03 -0.05 -0.04 3.06 2.96 2vwbB1 PHE 199 HD2 -0.03 0.21 -0.07 -0.04 7.28 7.34 2vwbB1 PHE 199 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.29 2vwbB1 PHE 199 HZ 0.01 0.05 -0.09 -0.04 7.32 7.25 2vwbB1 SER 200 H 0.06 0.08 0.13 -0.55 8.46 8.18 2vwbB1 SER 200 HA 0.05 0.11 0.19 -0.75 4.49 4.09 2vwbB1 SER 200 HB2 0.02 0.08 0.08 -0.04 3.95 4.10 2vwbB1 SER 200 HB3 0.04 -0.01 0.12 -0.04 3.93 4.04 2vwbB1 GLY 201 H 0.01 0.10 -0.17 -0.55 8.43 7.82 2vwbB1 GLY 201 HA2 -0.00 0.05 0.42 -0.51 4.01 3.97 2vwbB1 GLY 201 HA3 -0.00 0.10 0.20 -0.51 4.01 3.80 2vwbB1 LEU 202 H 0.03 0.16 -0.53 -0.55 8.37 7.48 2vwbB1 LEU 202 HA -0.05 0.18 0.54 -0.75 4.35 4.27 2vwbB1 LEU 202 HB2 0.03 0.00 0.05 -0.04 1.64 1.68 2vwbB1 LEU 202 HB3 0.12 0.07 0.12 -0.04 1.64 1.91 2vwbB1 LEU 202 HG 0.10 0.01 -0.01 -0.04 1.64 1.71 2vwbB1 LEU 202 HD13 -0.00 -0.03 -0.18 -0.04 0.93 0.68 2vwbB1 LEU 202 HD23 -0.15 0.05 0.02 -0.04 0.89 0.78 2vwbB1 LEU 203 H 0.01 0.28 -0.17 -0.55 8.37 7.94 2vwbB1 LEU 203 HA -0.07 0.10 0.47 -0.75 4.35 4.09 2vwbB1 LEU 203 HB2 -0.00 -0.04 0.02 -0.04 1.64 1.57 2vwbB1 LEU 203 HB3 0.01 0.04 0.18 -0.04 1.64 1.83 2vwbB1 LEU 203 HG -0.02 -0.01 -0.34 -0.04 1.64 1.23 2vwbB1 LEU 203 HD13 0.05 0.03 -0.05 -0.04 0.93 0.92 2vwbB1 LEU 203 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 2vwbB1 THR 204 H -0.02 0.57 0.08 -0.55 8.28 8.36 2vwbB1 THR 204 HA -0.08 0.03 0.41 -0.75 4.39 4.00 2vwbB1 THR 204 HB -0.02 0.02 0.00 -0.04 4.32 4.28 2vwbB1 THR 204 HG23 -0.03 0.00 0.05 -0.04 1.22 1.20 2vwbB1 ALA 205 H -0.03 0.35 -0.15 -0.55 8.40 8.03 2vwbB1 ALA 205 HA -0.02 -0.02 0.51 -0.75 4.34 4.06 2vwbB1 ALA 205 HB3 -0.03 0.07 0.17 -0.04 1.41 1.58 2vwbB1 ALA 206 H -0.03 0.24 -0.55 -0.55 8.40 7.51 2vwbB1 ALA 206 HA -0.07 0.01 0.20 -0.75 4.34 3.73 2vwbB1 ALA 206 HB3 -0.26 0.07 0.08 -0.04 1.41 1.26 2vwbB1 MET 207 H -0.01 0.49 0.30 -0.55 8.47 8.71 2vwbB1 MET 207 HA 0.24 0.11 0.77 -0.75 4.52 4.89 2vwbB1 MET 207 HB2 -0.22 -0.03 0.36 -0.04 2.15 2.22 2vwbB1 MET 207 HB3 -0.90 -0.01 0.11 -0.04 2.03 1.19 2vwbB1 MET 207 HG2 -0.17 0.01 0.05 -0.04 2.63 2.48 2vwbB1 MET 207 HG3 -0.08 0.33 -0.02 -0.04 2.56 2.75 2vwbB1 MET 207 HE3 -0.20 -0.01 0.06 -0.04 2.10 1.90 2vwbB1 ARG 208 H -0.02 0.66 0.35 -0.55 8.46 8.90 2vwbB1 ARG 208 HA 0.06 0.02 0.38 -0.75 4.34 4.05 2vwbB1 ARG 208 HB2 0.00 0.01 0.04 -0.04 1.90 1.91 2vwbB1 ARG 208 HB3 0.01 -0.04 0.03 -0.04 1.80 1.76 2vwbB1 ARG 208 HG2 0.03 -0.01 0.05 -0.04 1.67 1.71 2vwbB1 ARG 208 HG3 0.01 -0.02 -0.02 -0.04 1.67 1.60 2vwbB1 ARG 208 HD2 0.03 0.04 -0.39 -0.04 3.22 2.85 2vwbB1 ARG 208 HD3 0.02 0.01 -0.07 -0.04 3.22 3.14 2vwbB1 ALA 209 H 0.08 -0.01 -0.84 -0.55 8.40 7.08 2vwbB1 ALA 209 HA 0.06 0.13 0.42 -0.75 4.34 4.19 2vwbB1 ALA 209 HB3 0.05 0.03 -0.12 -0.04 1.41 1.33 2vwbB1 TYR 210 H 0.32 0.39 -0.16 -0.55 8.29 8.29 2vwbB1 TYR 210 HA 0.12 0.05 0.41 -0.75 4.56 4.38 2vwbB1 TYR 210 HB2 0.31 0.04 0.18 -0.04 3.06 3.55 2vwbB1 TYR 210 HB3 0.25 0.04 0.24 -0.04 2.98 3.46 2vwbB1 TYR 210 HD2 0.12 -0.00 0.01 -0.04 7.15 7.24 2vwbB1 TYR 210 HE2 -0.04 -0.04 0.05 -0.04 6.85 6.78 2vwbB1 ASP 211 H 0.27 0.30 -0.05 -0.55 8.40 8.37 2vwbB1 ASP 211 HA -0.10 0.04 0.40 -0.75 4.63 4.21 2vwbB1 ASP 211 HB2 0.08 0.05 -0.02 -0.04 2.71 2.78 2vwbB1 ASP 211 HB3 0.06 -0.01 0.04 -0.04 2.70 2.75 2vwbB1 ALA 212 H 0.05 0.27 -0.47 -0.55 8.40 7.71 2vwbB1 ALA 212 HA 0.00 -0.02 0.31 -0.75 4.34 3.88 2vwbB1 ALA 212 HB3 0.03 -0.01 0.12 -0.04 1.41 1.51 2vwbB1 GLY 213 H -0.07 0.31 -1.23 -0.55 8.43 6.89 2vwbB1 GLY 213 HA2 -0.09 -0.02 0.36 -0.51 4.01 3.75 2vwbB1 GLY 213 HA3 -0.03 -0.05 0.34 -0.51 4.01 3.76 2vwbB1 GLU 214 H -0.02 0.42 0.21 -0.55 8.60 8.67 2vwbB1 GLU 214 HA 0.04 0.06 0.58 -0.75 4.29 4.22 2vwbB1 GLU 214 HB2 0.06 0.26 -0.23 -0.04 2.09 2.14 2vwbB1 GLU 214 HB3 0.12 -0.09 -0.18 -0.04 1.99 1.80 2vwbB1 GLU 214 HG2 0.07 -0.09 -0.07 -0.04 2.34 2.21 2vwbB1 GLU 214 HG3 0.06 -0.13 0.08 -0.04 2.34 2.32 2vwbB1 ARG 215 H 0.06 0.11 0.12 -0.55 8.46 8.20 2vwbB1 ARG 215 HA 0.10 0.19 0.59 -0.75 4.34 4.47 2vwbB1 ARG 215 HB2 0.06 -0.03 0.15 -0.04 1.90 2.05 2vwbB1 ARG 215 HB3 0.04 0.09 0.09 -0.04 1.80 1.98 2vwbB1 ARG 215 HG2 0.05 0.01 0.10 -0.04 1.67 1.78 2vwbB1 ARG 215 HG3 0.06 -0.13 -0.08 -0.04 1.67 1.47 2vwbB1 ARG 215 HD2 0.03 0.02 0.04 -0.04 3.22 3.27 2vwbB1 ARG 215 HD3 0.03 0.05 0.03 -0.04 3.22 3.29 2vwbB1 LEU 216 H 0.16 0.20 0.23 -0.55 8.37 8.41 2vwbB1 LEU 216 HA 0.22 0.09 0.38 -0.75 4.35 4.29 2vwbB1 LEU 216 HB2 0.19 0.04 0.23 -0.04 1.64 2.06 2vwbB1 LEU 216 HB3 0.11 0.04 0.07 -0.04 1.64 1.83 2vwbB1 LEU 216 HG 0.06 0.06 0.05 -0.04 1.64 1.78 2vwbB1 LEU 216 HD13 0.01 0.04 -0.01 -0.04 0.93 0.93 2vwbB1 LEU 216 HD23 0.16 -0.01 0.01 -0.04 0.89 1.00 2vwbB1 GLU 217 H 0.09 0.12 0.05 -0.55 8.60 8.31 2vwbB1 GLU 217 HA 0.08 0.17 0.32 -0.75 4.29 4.11 2vwbB1 GLU 217 HB2 0.05 -0.14 0.08 -0.04 2.09 2.04 2vwbB1 GLU 217 HB3 0.04 0.48 0.14 -0.04 1.99 2.61 2vwbB1 GLU 217 HG2 0.04 0.04 0.11 -0.04 2.34 2.49 2vwbB1 GLU 217 HG3 0.05 0.09 0.15 -0.04 2.34 2.59 2vwbB1 ASP 218 H 0.10 0.09 -0.96 -0.55 8.40 7.09 2vwbB1 ASP 218 HA 0.12 0.13 0.92 -0.75 4.63 5.04 2vwbB1 ASP 218 HB2 0.08 0.17 0.11 -0.04 2.71 3.04 2vwbB1 ASP 218 HB3 0.09 0.01 -0.02 -0.04 2.70 2.74 2vwbB1 ILE 219 H 0.12 0.35 0.18 -0.55 8.25 8.35 2vwbB1 ILE 219 HA 0.02 -0.01 0.36 -0.75 4.18 3.80 2vwbB1 ILE 219 HB 0.18 0.00 0.14 -0.04 1.89 2.17 2vwbB1 ILE 219 HG12 0.06 -0.05 -0.05 -0.04 1.49 1.40 2vwbB1 ILE 219 HG13 0.13 0.08 -0.08 -0.04 1.21 1.30 2vwbB1 ILE 219 HG23 -0.13 0.03 -0.09 -0.04 0.93 0.70 2vwbB1 ILE 219 HD13 0.23 0.05 -0.24 -0.04 0.88 0.88 2vwbB1 CYS 220 H 0.09 0.48 0.01 -0.55 8.50 8.54 2vwbB1 CYS 220 HA -0.06 -0.03 0.40 -0.75 4.58 4.14 2vwbB1 CYS 220 HB2 0.10 0.15 -0.13 -0.04 2.97 3.04 2vwbB1 CYS 220 HB3 0.07 0.08 -0.23 -0.04 2.97 2.85 2vwbB1 TYR 221 H 0.17 0.26 -0.43 -0.55 8.29 7.74 2vwbB1 TYR 221 HA -0.01 -0.07 0.37 -0.75 4.56 4.09 2vwbB1 TYR 221 HB2 0.02 0.27 0.23 -0.04 3.06 3.53 2vwbB1 TYR 221 HB3 0.02 0.13 0.18 -0.04 2.98 3.27 2vwbB1 TYR 221 HD2 0.02 0.08 -0.12 -0.04 7.15 7.10 2vwbB1 TYR 221 HE2 0.02 -0.06 -0.10 -0.04 6.85 6.67 2vwbB1 SER 222 H 0.07 0.63 -0.15 -0.55 8.46 8.46 2vwbB1 SER 222 HA -0.06 -0.04 0.49 -0.75 4.49 4.12 2vwbB1 SER 222 HB2 -0.02 0.12 0.23 -0.04 3.95 4.23 2vwbB1 SER 222 HB3 0.01 0.04 -0.00 -0.04 3.93 3.93 2vwbB1 LEU 223 H -0.16 0.82 0.08 -0.55 8.37 8.57 2vwbB1 LEU 223 HA -0.18 0.00 0.32 -0.75 4.35 3.74 2vwbB1 LEU 223 HB2 -0.38 0.11 0.09 -0.04 1.64 1.41 2vwbB1 LEU 223 HB3 -0.28 0.04 0.11 -0.04 1.64 1.47 2vwbB1 LEU 223 HG -0.27 -0.10 -0.17 -0.04 1.64 1.05 2vwbB1 LEU 223 HD13 -0.31 -0.00 -0.07 -0.04 0.93 0.50 2vwbB1 LEU 223 HD23 -0.41 -0.01 -0.09 -0.04 0.89 0.33 2vwbB1 GLN 224 H -0.27 0.61 -0.19 -0.55 8.47 8.07 2vwbB1 GLN 224 HA -0.93 -0.08 0.31 -0.75 4.36 2.91 2vwbB1 GLN 224 HB2 -0.29 0.18 0.06 -0.04 2.15 2.06 2vwbB1 GLN 224 HB3 -0.45 -0.11 -0.06 -0.04 2.02 1.36 2vwbB1 GLN 224 HG2 -0.27 -0.09 -0.07 -0.04 2.40 1.93 2vwbB1 GLN 224 HG3 -0.12 0.21 -0.11 -0.04 2.39 2.33 2vwbB1 GLN 224 HE21 0.14 -0.14 0.01 -0.04 6.97 6.94 2vwbB1 GLN 224 HE22 0.04 0.11 -0.03 -0.04 7.69 7.77 2vwbB1 GLU 225 H -0.35 0.56 -0.13 -0.55 8.60 8.14 2vwbB1 GLU 225 HA -0.14 -0.04 0.38 -0.75 4.29 3.74 2vwbB1 GLU 225 HB2 -0.23 0.17 0.26 -0.04 2.09 2.25 2vwbB1 GLU 225 HB3 -0.20 -0.11 0.05 -0.04 1.99 1.68 2vwbB1 GLU 225 HG2 -1.05 0.37 0.13 -0.04 2.34 1.74 2vwbB1 GLU 225 HG3 -0.50 -0.08 0.04 -0.04 2.34 1.76 2vwbB1 TYR 226 H 0.12 0.75 0.01 -0.55 8.29 8.62 2vwbB1 TYR 226 HA 0.14 -0.03 0.30 -0.75 4.56 4.21 2vwbB1 TYR 226 HB2 -0.07 0.14 0.06 -0.04 3.06 3.14 2vwbB1 TYR 226 HB3 0.03 0.01 -0.10 -0.04 2.98 2.87 2vwbB1 TYR 226 HD2 0.06 0.10 -0.13 -0.04 7.15 7.14 2vwbB1 TYR 226 HE2 0.05 0.10 -0.08 -0.04 6.85 6.87 2vwbB1 ALA 227 H -0.06 0.83 -0.07 -0.55 8.40 8.55 2vwbB1 ALA 227 HA 0.24 0.02 0.44 -0.75 4.34 4.28 2vwbB1 ALA 227 HB3 -0.19 -0.02 0.03 -0.04 1.41 1.19 2vwbB1 PHE 228 H -0.08 0.73 -0.15 -0.55 8.34 8.29 2vwbB1 PHE 228 HA 0.02 -0.02 0.45 -0.75 4.62 4.31 2vwbB1 PHE 228 HB2 -0.01 0.18 0.06 -0.04 3.15 3.33 2vwbB1 PHE 228 HB3 -0.03 -0.07 0.01 -0.04 3.06 2.93 2vwbB1 PHE 228 HD2 -0.03 -0.01 -0.29 -0.04 7.28 6.90 2vwbB1 PHE 228 HE2 -0.05 -0.09 -0.11 -0.04 7.38 7.08 2vwbB1 PHE 228 HZ -0.04 -0.06 -0.07 -0.04 7.32 7.10 2vwbB1 SER 229 H 0.18 0.65 -0.09 -0.55 8.46 8.66 2vwbB1 SER 229 HA 0.19 0.04 0.54 -0.75 4.49 4.50 2vwbB1 SER 229 HB2 0.36 0.09 0.01 -0.04 3.95 4.38 2vwbB1 SER 229 HB3 0.32 -0.04 -0.02 -0.04 3.93 4.16 2vwbB1 MET 230 H 0.16 0.42 -0.29 -0.55 8.47 8.21 2vwbB1 MET 230 HA -0.10 0.06 0.47 -0.75 4.52 4.20 2vwbB1 MET 230 HB2 0.07 0.18 0.13 -0.04 2.15 2.49 2vwbB1 MET 230 HB3 -0.18 -0.08 -0.08 -0.04 2.03 1.65 2vwbB1 MET 230 HG2 -1.01 -0.05 -0.11 -0.04 2.63 1.42 2vwbB1 MET 230 HG3 -0.84 0.07 0.02 -0.04 2.56 1.77 2vwbB1 MET 230 HE3 -0.40 0.00 0.05 -0.04 2.10 1.71 2vwbB1 LEU 231 H 0.16 0.36 -0.20 -0.55 8.37 8.15 2vwbB1 LEU 231 HA 0.08 0.02 0.33 -0.75 4.35 4.03 2vwbB1 LEU 231 HB2 0.12 0.06 0.14 -0.04 1.64 1.92 2vwbB1 LEU 231 HB3 0.04 0.00 -0.14 -0.04 1.64 1.50 2vwbB1 LEU 231 HG 0.30 0.10 -0.02 -0.04 1.64 1.98 2vwbB1 LEU 231 HD13 0.09 -0.03 -0.10 -0.04 0.93 0.85 2vwbB1 LEU 231 HD23 0.13 -0.02 -0.12 -0.04 0.89 0.84 2vwbB1 THR 232 H 0.01 0.69 -0.14 -0.55 8.28 8.29 2vwbB1 THR 232 HA -0.12 0.02 0.27 -0.75 4.39 3.80 2vwbB1 THR 232 HB -0.42 0.03 0.08 -0.04 4.32 3.97 2vwbB1 THR 232 HG23 -0.90 0.00 -0.20 -0.04 1.22 0.08 2vwbB1 GLU 233 H 0.09 0.53 -0.35 -0.55 8.60 8.33 2vwbB1 GLU 233 HA 0.19 0.04 0.29 -0.75 4.29 4.05 2vwbB1 GLU 233 HB2 0.33 0.03 0.05 -0.04 2.09 2.46 2vwbB1 GLU 233 HB3 0.22 0.04 0.08 -0.04 1.99 2.29 2vwbB1 GLU 233 HG2 0.14 0.01 -0.47 -0.04 2.34 1.98 2vwbB1 GLU 233 HG3 0.17 -0.03 -0.08 -0.04 2.34 2.36 2vwbB1 ILE 234 H 0.07 0.40 -0.25 -0.55 8.25 7.93 2vwbB1 ILE 234 HA 0.07 0.04 0.37 -0.75 4.18 3.91 2vwbB1 ILE 234 HB 0.03 0.23 0.05 -0.04 1.89 2.16 2vwbB1 ILE 234 HG12 0.01 -0.14 -0.26 -0.04 1.49 1.06 2vwbB1 ILE 234 HG13 0.05 0.11 -0.05 -0.04 1.21 1.28 2vwbB1 ILE 234 HG23 0.04 0.03 -0.15 -0.04 0.93 0.81 2vwbB1 ILE 234 HD13 0.03 -0.03 -0.27 -0.04 0.88 0.57 2vwbB1 THR 235 H 0.03 0.46 -0.41 -0.55 8.28 7.81 2vwbB1 THR 235 HA 0.06 -0.01 0.28 -0.75 4.39 3.96 2vwbB1 THR 235 HB -0.00 0.13 0.03 -0.04 4.32 4.43 2vwbB1 THR 235 HG23 0.05 -0.02 -0.18 -0.04 1.22 1.03 2vwbB1 GLU 236 H 0.03 0.61 -0.10 -0.55 8.60 8.60 2vwbB1 GLU 236 HA 0.04 0.06 0.49 -0.75 4.29 4.12 2vwbB1 GLU 236 HB2 0.07 -0.03 0.03 -0.04 2.09 2.11 2vwbB1 GLU 236 HB3 0.10 0.10 0.19 -0.04 1.99 2.35 2vwbB1 GLU 236 HG2 0.08 -0.01 -0.30 -0.04 2.34 2.07 2vwbB1 GLU 236 HG3 0.07 0.01 -0.07 -0.04 2.34 2.32 2vwbB1 ARG 237 H 0.08 0.72 -0.09 -0.55 8.46 8.62 2vwbB1 ARG 237 HA 0.07 -0.00 0.32 -0.75 4.34 3.98 2vwbB1 ARG 237 HB2 0.10 0.15 0.08 -0.04 1.90 2.20 2vwbB1 ARG 237 HB3 0.13 0.06 -0.03 -0.04 1.80 1.92 2vwbB1 ARG 237 HG2 0.11 -0.03 0.08 -0.04 1.67 1.78 2vwbB1 ARG 237 HG3 0.10 -0.04 -0.02 -0.04 1.67 1.66 2vwbB1 ARG 237 HD2 0.14 0.06 -0.04 -0.04 3.22 3.34 2vwbB1 ARG 237 HD3 0.24 -0.03 -0.02 -0.04 3.22 3.36 2vwbB1 ALA 238 H 0.08 0.28 -0.54 -0.55 8.40 7.67 2vwbB1 ALA 238 HA 0.16 0.05 0.41 -0.75 4.34 4.20 2vwbB1 ALA 238 HB3 0.07 0.03 -0.01 -0.04 1.41 1.46 2vwbB1 LEU 239 H 0.03 0.37 -0.24 -0.55 8.37 7.98 2vwbB1 LEU 239 HA -0.03 -0.07 0.42 -0.75 4.35 3.91 2vwbB1 LEU 239 HB2 0.02 0.07 0.14 -0.04 1.64 1.83 2vwbB1 LEU 239 HB3 0.01 0.24 0.12 -0.04 1.64 1.97 2vwbB1 LEU 239 HG -0.00 0.05 -0.09 -0.04 1.64 1.55 2vwbB1 LEU 239 HD13 0.01 -0.04 -0.06 -0.04 0.93 0.80 2vwbB1 LEU 239 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.78 2vwbB1 ALA 240 H -0.02 0.30 -0.32 -0.55 8.40 7.81 2vwbB1 ALA 240 HA -0.07 0.10 0.64 -0.75 4.34 4.26 2vwbB1 ALA 240 HB3 -0.15 0.04 0.10 -0.04 1.41 1.35 2vwbB1 HIS 241 H -0.02 0.28 -0.12 -0.55 8.41 8.01 2vwbB1 HIS 241 HA -0.03 0.03 0.32 -0.75 4.63 4.20 2vwbB1 HIS 241 HB2 -0.04 0.08 0.13 -0.04 3.26 3.39 2vwbB1 HIS 241 HB3 0.02 -0.03 0.14 -0.04 3.20 3.29 2vwbB1 HIS 241 HD2 0.04 -0.01 0.02 -0.04 6.97 6.98 2vwbB1 HIS 241 HE1 0.05 -0.06 0.00 -0.04 7.75 7.70 2vwbB1 THR 242 H -0.10 0.12 -0.61 -0.55 8.28 7.15 2vwbB1 THR 242 HA -0.16 0.21 0.91 -0.75 4.39 4.59 2vwbB1 THR 242 HB -0.23 -0.03 -0.08 -0.04 4.32 3.94 2vwbB1 THR 242 HG23 -0.92 0.01 -0.20 -0.04 1.22 0.06 2vwbB1 ASN 243 H -0.07 0.28 -0.02 -0.55 8.53 8.18 2vwbB1 ASN 243 HA -0.03 0.21 0.56 -0.75 4.76 4.75 2vwbB1 ASN 243 HB2 -0.02 -0.04 0.30 -0.04 2.88 3.08 2vwbB1 ASN 243 HB3 -0.03 0.05 0.22 -0.04 2.79 2.98 2vwbB1 ASN 243 HD21 -0.03 -0.08 -0.05 -0.04 7.03 6.83 2vwbB1 ASN 243 HD22 -0.03 0.03 -0.23 -0.04 7.74 7.47 2vwbB1 LYS 244 H -0.04 0.01 -0.08 -0.55 8.42 7.76 2vwbB1 LYS 244 HA 0.01 0.15 0.84 -0.75 4.32 4.57 2vwbB1 LYS 244 HB2 0.01 -0.04 0.07 -0.04 1.87 1.88 2vwbB1 LYS 244 HB3 0.04 -0.00 0.28 -0.04 1.79 2.06 2vwbB1 LYS 244 HG2 -0.05 -0.01 -0.17 -0.04 1.46 1.19 2vwbB1 LYS 244 HG3 0.01 -0.08 -0.23 -0.04 1.46 1.11 2vwbB1 LYS 244 HD2 0.05 -0.01 -0.24 -0.04 1.69 1.44 2vwbB1 LYS 244 HD3 0.01 0.05 0.05 -0.04 1.68 1.76 2vwbB1 LYS 244 HE2 -0.06 0.13 -0.18 -0.04 2.99 2.84 2vwbB1 LYS 244 HE3 -0.02 -0.11 -0.19 -0.04 2.99 2.63 2vwbB1 GLY 245 H 0.04 0.14 0.20 -0.55 8.43 8.27 2vwbB1 GLY 245 HA2 0.03 0.30 0.86 -0.51 4.01 4.69 2vwbB1 GLY 245 HA3 0.04 0.02 0.37 -0.51 4.01 3.93 2vwbB1 GLU 246 H 0.07 0.18 0.04 -0.55 8.60 8.34 2vwbB1 GLU 246 HA 0.10 0.28 0.84 -0.75 4.29 4.76 2vwbB1 GLU 246 HB2 0.30 -0.00 -0.16 -0.04 2.09 2.19 2vwbB1 GLU 246 HB3 0.26 0.09 -0.06 -0.04 1.99 2.24 2vwbB1 GLU 246 HG2 0.09 -0.10 -0.13 -0.04 2.34 2.16 2vwbB1 GLU 246 HG3 0.10 -0.03 -0.13 -0.04 2.34 2.24 2vwbB1 VAL 247 H 0.11 0.93 0.34 -0.55 8.24 9.06 2vwbB1 VAL 247 HA 0.10 0.30 1.02 -0.75 4.13 4.79 2vwbB1 VAL 247 HB 0.19 0.04 0.08 -0.04 2.12 2.38 2vwbB1 VAL 247 HG13 0.14 0.00 -0.16 -0.04 0.97 0.92 2vwbB1 VAL 247 HG23 0.07 -0.00 -0.19 -0.04 0.95 0.78 2vwbB1 MET 248 H 0.07 0.38 0.15 -0.55 8.47 8.53 2vwbB1 MET 248 HA -0.09 0.32 0.99 -0.75 4.52 4.99 2vwbB1 MET 248 HB2 0.07 -0.06 -0.22 -0.04 2.15 1.90 2vwbB1 MET 248 HB3 0.03 -0.07 -0.07 -0.04 2.03 1.87 2vwbB1 MET 248 HG2 -0.03 0.15 -0.20 -0.04 2.63 2.50 2vwbB1 MET 248 HG3 0.01 -0.04 -0.23 -0.04 2.56 2.26 2vwbB1 MET 248 HE3 -0.05 0.01 -0.35 -0.04 2.10 1.67 2vwbB1 LEU 249 H -0.18 0.60 0.32 -0.55 8.37 8.57 2vwbB1 LEU 249 HA 0.03 0.20 1.02 -0.75 4.35 4.84 2vwbB1 LEU 249 HB2 0.12 -0.03 -0.00 -0.04 1.64 1.68 2vwbB1 LEU 249 HB3 -0.07 0.08 0.16 -0.04 1.64 1.77 2vwbB1 LEU 249 HG -0.01 -0.02 -0.30 -0.04 1.64 1.27 2vwbB1 LEU 249 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.81 2vwbB1 LEU 249 HD23 0.05 -0.00 -0.08 -0.04 0.89 0.82 2vwbB1 VAL 250 H 0.03 0.55 0.34 -0.55 8.24 8.61 2vwbB1 VAL 250 HA 0.01 0.21 0.81 -0.75 4.13 4.41 2vwbB1 VAL 250 HB -0.04 0.01 0.07 -0.04 2.12 2.13 2vwbB1 VAL 250 HG13 0.00 0.04 -0.27 -0.04 0.97 0.71 2vwbB1 VAL 250 HG23 -0.03 -0.04 -0.23 -0.04 0.95 0.60 2vwbB1 GLY 251 H 0.01 0.56 0.28 -0.55 8.43 8.74 2vwbB1 GLY 251 HA2 -0.05 -0.08 0.45 -0.51 4.01 3.82 2vwbB1 GLY 251 HA3 -0.05 0.58 1.06 -0.51 4.01 5.08 2vwbB1 GLY 252 H -0.01 -0.02 0.31 -0.55 8.43 8.17 2vwbB1 GLY 252 HA2 0.02 0.17 0.36 -0.51 4.01 4.05 2vwbB1 GLY 252 HA3 0.01 -0.02 0.36 -0.51 4.01 3.85 2vwbB1 VAL 253 H -0.04 0.17 -0.14 -0.55 8.24 7.68 2vwbB1 VAL 253 HA -0.02 0.02 0.44 -0.75 4.13 3.82 2vwbB1 VAL 253 HB -0.07 0.15 -0.24 -0.04 2.12 1.92 2vwbB1 VAL 253 HG13 -0.07 0.01 -0.09 -0.04 0.97 0.78 2vwbB1 VAL 253 HG23 -0.04 -0.07 -0.13 -0.04 0.95 0.67 2vwbB1 ALA 254 H -0.03 0.37 -0.74 -0.55 8.40 7.46 2vwbB1 ALA 254 HA -0.04 0.05 0.27 -0.75 4.34 3.86 2vwbB1 ALA 254 HB3 -0.01 0.02 -0.12 -0.04 1.41 1.26 2vwbB1 ALA 255 H -0.02 0.24 -0.45 -0.55 8.40 7.63 2vwbB1 ALA 255 HA -0.01 0.08 0.27 -0.75 4.34 3.92 2vwbB1 ALA 255 HB3 -0.02 -0.02 0.03 -0.04 1.41 1.36 2vwbB1 ASN 256 H -0.03 0.16 -0.34 -0.55 8.53 7.77 2vwbB1 ASN 256 HA 0.02 -0.07 0.35 -0.75 4.76 4.31 2vwbB1 ASN 256 HB2 0.04 -0.04 0.05 -0.04 2.88 2.89 2vwbB1 ASN 256 HB3 -0.13 0.17 0.07 -0.04 2.79 2.86 2vwbB1 ASN 256 HD21 0.35 0.05 -0.04 -0.04 7.03 7.35 2vwbB1 ASN 256 HD22 0.23 -0.01 -0.05 -0.04 7.74 7.87 2vwbB1 ASN 257 H 0.03 0.09 0.20 -0.55 8.53 8.31 2vwbB1 ASN 257 HA 0.01 0.22 0.52 -0.75 4.76 4.76 2vwbB1 ASN 257 HB2 0.03 -0.06 0.16 -0.04 2.88 2.97 2vwbB1 ASN 257 HB3 0.03 0.03 -0.06 -0.04 2.79 2.75 2vwbB1 ASN 257 HD21 0.02 0.04 -0.00 -0.04 7.03 7.05 2vwbB1 ASN 257 HD22 0.03 -0.04 0.03 -0.04 7.74 7.71 2vwbB1 ARG 258 H 0.07 0.09 0.01 -0.55 8.46 8.08 2vwbB1 ARG 258 HA 0.06 0.12 0.36 -0.75 4.34 4.13 2vwbB1 ARG 258 HB2 0.12 0.07 0.08 -0.04 1.90 2.13 2vwbB1 ARG 258 HB3 0.24 -0.06 0.02 -0.04 1.80 1.96 2vwbB1 ARG 258 HG2 0.16 0.01 -0.10 -0.04 1.67 1.70 2vwbB1 ARG 258 HG3 0.23 -0.01 -0.18 -0.04 1.67 1.67 2vwbB1 ARG 258 HD2 0.12 0.03 0.01 -0.04 3.22 3.33 2vwbB1 ARG 258 HD3 0.10 0.04 -0.02 -0.04 3.22 3.30 2vwbB1 LEU 259 H -0.09 0.06 -0.60 -0.55 8.37 7.19 2vwbB1 LEU 259 HA -0.29 0.05 0.46 -0.75 4.35 3.82 2vwbB1 LEU 259 HB2 -1.21 -0.10 -0.02 -0.04 1.64 0.27 2vwbB1 LEU 259 HB3 -0.34 0.27 0.01 -0.04 1.64 1.54 2vwbB1 LEU 259 HG -0.27 0.04 -0.22 -0.04 1.64 1.16 2vwbB1 LEU 259 HD13 -0.76 -0.02 -0.05 -0.04 0.93 0.07 2vwbB1 LEU 259 HD23 -0.38 0.01 -0.17 -0.04 0.89 0.31 2vwbB1 ARG 260 H -0.05 0.42 -0.04 -0.55 8.46 8.23 2vwbB1 ARG 260 HA 0.15 0.00 0.24 -0.75 4.34 3.98 2vwbB1 ARG 260 HB2 0.05 0.06 0.10 -0.04 1.90 2.06 2vwbB1 ARG 260 HB3 0.21 -0.02 0.02 -0.04 1.80 1.96 2vwbB1 ARG 260 HG2 0.17 -0.04 0.01 -0.04 1.67 1.77 2vwbB1 ARG 260 HG3 0.06 0.05 0.07 -0.04 1.67 1.82 2vwbB1 ARG 260 HD2 0.02 0.05 -0.22 -0.04 3.22 3.03 2vwbB1 ARG 260 HD3 0.06 -0.10 -0.02 -0.04 3.22 3.12 2vwbB1 GLU 261 H -0.06 0.27 -0.90 -0.55 8.60 7.36 2vwbB1 GLU 261 HA -0.11 0.08 0.54 -0.75 4.29 4.05 2vwbB1 GLU 261 HB2 -0.01 0.07 -0.03 -0.04 2.09 2.09 2vwbB1 GLU 261 HB3 -0.00 0.04 0.13 -0.04 1.99 2.12 2vwbB1 GLU 261 HG2 -0.02 -0.01 -0.10 -0.04 2.34 2.17 2vwbB1 GLU 261 HG3 -0.01 -0.00 -0.03 -0.04 2.34 2.25 2vwbB1 MET 262 H -0.04 0.63 0.17 -0.55 8.47 8.68 2vwbB1 MET 262 HA -0.00 0.08 0.45 -0.75 4.52 4.29 2vwbB1 MET 262 HB2 -0.05 0.10 0.22 -0.04 2.15 2.38 2vwbB1 MET 262 HB3 -0.15 -0.04 -0.12 -0.04 2.03 1.68 2vwbB1 MET 262 HG2 0.11 0.11 -0.06 -0.04 2.63 2.74 2vwbB1 MET 262 HG3 0.09 0.02 0.02 -0.04 2.56 2.66 2vwbB1 MET 262 HE3 -0.03 0.02 -0.18 -0.04 2.10 1.87 2vwbB1 LEU 263 H -0.24 0.69 -0.29 -0.55 8.37 7.98 2vwbB1 LEU 263 HA -0.28 0.00 0.31 -0.75 4.35 3.63 2vwbB1 LEU 263 HB2 -0.32 0.11 -0.08 -0.04 1.64 1.31 2vwbB1 LEU 263 HB3 -0.30 0.02 -0.16 -0.04 1.64 1.16 2vwbB1 LEU 263 HG -0.17 -0.06 -0.11 -0.04 1.64 1.26 2vwbB1 LEU 263 HD13 0.01 -0.02 -0.22 -0.04 0.93 0.66 2vwbB1 LEU 263 HD23 -0.04 -0.00 -0.13 -0.04 0.89 0.67 2vwbB1 LYS 264 H -0.55 0.33 -0.35 -0.55 8.42 7.29 2vwbB1 LYS 264 HA -0.70 0.04 0.46 -0.75 4.32 3.37 2vwbB1 LYS 264 HB2 -0.51 0.26 0.24 -0.04 1.87 1.81 2vwbB1 LYS 264 HB3 -0.23 0.02 0.19 -0.04 1.79 1.73 2vwbB1 LYS 264 HG2 -0.12 -0.06 -0.02 -0.04 1.46 1.21 2vwbB1 LYS 264 HG3 -0.09 0.01 0.07 -0.04 1.46 1.41 2vwbB1 LYS 264 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.62 2vwbB1 LYS 264 HD3 -0.03 0.00 0.01 -0.04 1.68 1.62 2vwbB1 LYS 264 HE2 -0.06 0.01 -0.02 -0.04 2.99 2.88 2vwbB1 LYS 264 HE3 -0.05 -0.02 -0.11 -0.04 2.99 2.77 2vwbB1 ALA 265 H -0.16 0.63 -0.18 -0.55 8.40 8.14 2vwbB1 ALA 265 HA -0.04 0.00 0.39 -0.75 4.34 3.94 2vwbB1 ALA 265 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 2vwbB1 MET 266 H -0.05 0.50 -0.08 -0.55 8.47 8.29 2vwbB1 MET 266 HA 0.15 -0.03 0.38 -0.75 4.52 4.27 2vwbB1 MET 266 HB2 -0.04 -0.08 0.04 -0.04 2.15 2.03 2vwbB1 MET 266 HB3 -0.14 0.11 0.04 -0.04 2.03 2.00 2vwbB1 MET 266 HG2 0.12 -0.00 -0.05 -0.04 2.63 2.66 2vwbB1 MET 266 HG3 0.03 -0.04 -0.09 -0.04 2.56 2.42 2vwbB1 MET 266 HE3 0.04 0.01 -0.12 -0.04 2.10 1.98 2vwbB1 CYS 267 H -0.11 0.36 -0.50 -0.55 8.50 7.71 2vwbB1 CYS 267 HA 0.00 0.02 0.32 -0.75 4.58 4.17 2vwbB1 CYS 267 HB2 -0.12 0.11 0.13 -0.04 2.97 3.06 2vwbB1 CYS 267 HB3 0.01 0.18 -0.14 -0.04 2.97 2.98 2vwbB1 GLU 268 H -0.05 0.52 -0.07 -0.55 8.60 8.46 2vwbB1 GLU 268 HA -0.01 0.02 0.59 -0.75 4.29 4.13 2vwbB1 GLU 268 HB2 -0.03 0.14 0.25 -0.04 2.09 2.41 2vwbB1 GLU 268 HB3 -0.01 -0.03 0.12 -0.04 1.99 2.03 2vwbB1 GLU 268 HG2 -0.02 -0.05 0.02 -0.04 2.34 2.25 2vwbB1 GLU 268 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.31 2vwbB1 GLY 269 H 0.01 0.55 -0.00 -0.55 8.43 8.44 2vwbB1 GLY 269 HA2 0.00 0.01 0.24 -0.51 4.01 3.75 2vwbB1 GLY 269 HA3 0.01 -0.03 0.32 -0.51 4.01 3.80 2vwbB1 GLN 270 H 0.01 0.19 -1.09 -0.55 8.47 7.03 2vwbB1 GLN 270 HA 0.01 0.06 0.67 -0.75 4.36 4.35 2vwbB1 GLN 270 HB2 0.03 0.08 -0.15 -0.04 2.15 2.07 2vwbB1 GLN 270 HB3 0.02 0.03 -0.10 -0.04 2.02 1.93 2vwbB1 GLN 270 HG2 0.02 -0.04 -0.04 -0.04 2.40 2.30 2vwbB1 GLN 270 HG3 0.01 0.01 0.10 -0.04 2.39 2.47 2vwbB1 GLN 270 HE21 0.03 -0.12 -0.02 -0.04 6.97 6.83 2vwbB1 GLN 270 HE22 0.04 0.06 -0.10 -0.04 7.69 7.65 2vwbB1 ASN 271 H 0.01 0.49 0.09 -0.55 8.53 8.57 2vwbB1 ASN 271 HA 0.00 0.01 0.49 -0.75 4.76 4.51 2vwbB1 ASN 271 HB2 0.00 -0.04 0.05 -0.04 2.88 2.85 2vwbB1 ASN 271 HB3 0.01 0.08 0.02 -0.04 2.79 2.86 2vwbB1 ASN 271 HD21 0.01 -0.06 0.03 -0.04 7.03 6.97 2vwbB1 ASN 271 HD22 0.01 -0.01 0.05 -0.04 7.74 7.75 2vwbB1 VAL 272 H 0.01 0.53 0.21 -0.55 8.24 8.44 2vwbB1 VAL 272 HA 0.02 0.13 0.64 -0.75 4.13 4.17 2vwbB1 VAL 272 HB 0.02 0.10 -0.05 -0.04 2.12 2.16 2vwbB1 VAL 272 HG13 0.02 -0.02 -0.39 -0.04 0.97 0.53 2vwbB1 VAL 272 HG23 0.05 -0.02 -0.49 -0.04 0.95 0.44 2vwbB1 ASP 273 H 0.03 0.58 0.35 -0.55 8.40 8.81 2vwbB1 ASP 273 HA -0.10 0.10 0.62 -0.75 4.63 4.49 2vwbB1 ASP 273 HB2 0.07 -0.07 0.18 -0.04 2.71 2.84 2vwbB1 ASP 273 HB3 -0.44 0.00 0.03 -0.04 2.70 2.25 2vwbB1 PHE 274 H -0.25 0.21 0.17 -0.55 8.34 7.93 2vwbB1 PHE 274 HA -0.13 0.37 1.08 -0.75 4.62 5.18 2vwbB1 PHE 274 HB2 -0.09 0.05 -0.11 -0.04 3.15 2.96 2vwbB1 PHE 274 HB3 -0.13 -0.03 0.13 -0.04 3.06 2.99 2vwbB1 PHE 274 HD2 -0.06 -0.00 -0.09 -0.04 7.28 7.08 2vwbB1 PHE 274 HE2 -0.04 -0.07 -0.12 -0.04 7.38 7.12 2vwbB1 PHE 274 HZ -0.05 -0.11 -0.05 -0.04 7.32 7.07 2vwbB1 TYR 275 H -0.31 0.57 0.32 -0.55 8.29 8.32 2vwbB1 TYR 275 HA -0.27 0.21 0.96 -0.75 4.56 4.71 2vwbB1 TYR 275 HB2 -0.15 -0.08 -0.10 -0.04 3.06 2.69 2vwbB1 TYR 275 HB3 -0.13 0.03 -0.11 -0.04 2.98 2.74 2vwbB1 TYR 275 HD2 -0.05 0.01 -0.19 -0.04 7.15 6.87 2vwbB1 TYR 275 HE2 -0.00 0.00 -0.12 -0.04 6.85 6.69 2vwbB1 VAL 276 H -0.07 0.30 0.09 -0.55 8.24 8.02 2vwbB1 VAL 276 HA -0.13 0.21 0.76 -0.75 4.13 4.22 2vwbB1 VAL 276 HB -0.07 -0.04 0.09 -0.04 2.12 2.05 2vwbB1 VAL 276 HG13 -0.02 0.08 -0.12 -0.04 0.97 0.86 2vwbB1 VAL 276 HG23 -0.32 -0.02 -0.17 -0.04 0.95 0.40 2vwbB1 PRO 277 HA 0.03 0.24 0.44 -0.51 4.44 4.64 2vwbB1 PRO 277 HB2 0.16 -0.00 -0.10 -0.04 2.28 2.30 2vwbB1 PRO 277 HB3 0.01 0.05 -0.03 -0.04 2.02 2.01 2vwbB1 PRO 277 HG2 0.06 -0.06 -0.05 -0.04 2.03 1.94 2vwbB1 PRO 277 HG3 0.03 0.02 -0.07 -0.04 2.03 1.98 2vwbB1 PRO 277 HD2 -0.02 0.32 0.25 -0.04 3.68 4.19 2vwbB1 PRO 277 HD3 -0.03 0.06 -0.03 -0.04 3.65 3.62 2vwbB1 PRO 278 HA 0.01 0.09 0.46 -0.51 4.44 4.48 2vwbB1 PRO 278 HB2 -0.07 -0.15 -0.02 -0.04 2.28 2.00 2vwbB1 PRO 278 HB3 0.01 0.07 0.15 -0.04 2.02 2.21 2vwbB1 PRO 278 HG2 0.48 -0.04 0.10 -0.04 2.03 2.52 2vwbB1 PRO 278 HG3 0.14 0.11 0.13 -0.04 2.03 2.37 2vwbB1 PRO 278 HD2 0.15 0.15 0.27 -0.04 3.68 4.21 2vwbB1 PRO 278 HD3 0.06 0.26 0.26 -0.04 3.65 4.19 2vwbB1 LYS 279 H -0.05 0.17 0.16 -0.55 8.42 8.15 2vwbB1 LYS 279 HA -0.04 0.09 0.24 -0.75 4.32 3.86 2vwbB1 LYS 279 HB2 -0.08 -0.01 0.12 -0.04 1.87 1.85 2vwbB1 LYS 279 HB3 -0.07 -0.00 -0.01 -0.04 1.79 1.67 2vwbB1 LYS 279 HG2 -0.03 0.05 0.09 -0.04 1.46 1.53 2vwbB1 LYS 279 HG3 -0.04 0.02 0.05 -0.04 1.46 1.45 2vwbB1 LYS 279 HD2 -0.03 0.00 0.01 -0.04 1.69 1.64 2vwbB1 LYS 279 HD3 -0.03 -0.06 0.02 -0.04 1.68 1.58 2vwbB1 LYS 279 HE2 -0.01 0.09 -0.04 -0.04 2.99 2.98 2vwbB1 LYS 279 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2vwbB1 GLU 280 H -0.27 0.07 -0.39 -0.55 8.60 7.47 2vwbB1 GLU 280 HA -0.27 0.03 0.28 -0.75 4.29 3.58 2vwbB1 GLU 280 HB2 -0.47 -0.04 0.05 -0.04 2.09 1.58 2vwbB1 GLU 280 HB3 -1.45 0.06 -0.07 -0.04 1.99 0.50 2vwbB1 GLU 280 HG2 -0.51 0.01 0.01 -0.04 2.34 1.81 2vwbB1 GLU 280 HG3 -0.32 -0.02 0.06 -0.04 2.34 2.02 2vwbB1 PHE 281 H -0.16 0.58 -0.35 -0.55 8.34 7.85 2vwbB1 PHE 281 HA -0.03 0.15 0.71 -0.75 4.62 4.69 2vwbB1 PHE 281 HB2 -0.04 0.10 -0.12 -0.04 3.15 3.05 2vwbB1 PHE 281 HB3 -0.05 -0.06 -0.04 -0.04 3.06 2.87 2vwbB1 PHE 281 HD2 -0.07 0.00 -0.10 -0.04 7.28 7.07 2vwbB1 PHE 281 HE2 -0.09 0.00 -0.05 -0.04 7.38 7.20 2vwbB1 PHE 281 HZ -0.10 0.03 -0.05 -0.04 7.32 7.16 2vwbB1 CYS 282 H 0.05 0.28 -0.18 -0.55 8.50 8.10 2vwbB1 CYS 282 HA 0.13 0.05 0.31 -0.75 4.58 4.31 2vwbB1 CYS 282 HB2 0.03 -0.00 0.02 -0.04 2.97 2.97 2vwbB1 CYS 282 HB3 0.04 0.08 -0.02 -0.04 2.97 3.02 2vwbB1 GLY 283 H 0.08 0.21 -0.32 -0.55 8.43 7.86 2vwbB1 GLY 283 HA2 0.24 -0.03 0.63 -0.51 4.01 4.35 2vwbB1 GLY 283 HA3 0.10 -0.02 0.20 -0.51 4.01 3.79 2vwbB1 ASP 284 H 0.16 -0.02 0.04 -0.55 8.40 8.03 2vwbB1 ASP 284 HA 0.15 -0.00 0.33 -0.75 4.63 4.35 2vwbB1 ASP 284 HB2 0.08 0.03 0.01 -0.04 2.71 2.79 2vwbB1 ASP 284 HB3 0.09 0.05 -0.18 -0.04 2.70 2.63 2vwbB1 ASN 285 H 0.02 0.21 0.17 -0.55 8.53 8.37 2vwbB1 ASN 285 HA 0.01 0.13 0.40 -0.75 4.76 4.55 2vwbB1 ASN 285 HB2 0.02 -0.07 0.08 -0.04 2.88 2.87 2vwbB1 ASN 285 HB3 0.01 0.32 -0.06 -0.04 2.79 3.03 2vwbB1 ASN 285 HD21 0.04 0.00 -0.01 -0.04 7.03 7.02 2vwbB1 ASN 285 HD22 0.04 0.48 -0.05 -0.04 7.74 8.17 2vwbB1 GLY 286 H 0.02 0.27 -0.11 -0.55 8.43 8.06 2vwbB1 GLY 286 HA2 0.07 0.06 0.16 -0.51 4.01 3.79 2vwbB1 GLY 286 HA3 0.06 0.10 -0.07 -0.51 4.01 3.59 2vwbB1 ALA 287 H 0.04 0.18 -0.22 -0.55 8.40 7.86 2vwbB1 ALA 287 HA 0.06 0.03 0.16 -0.75 4.34 3.84 2vwbB1 ALA 287 HB3 0.13 0.07 0.01 -0.04 1.41 1.57 2vwbB1 MET 288 H 0.04 0.15 -0.36 -0.55 8.47 7.75 2vwbB1 MET 288 HA 0.02 0.11 0.45 -0.75 4.52 4.34 2vwbB1 MET 288 HB2 -0.09 0.29 -0.05 -0.04 2.15 2.25 2vwbB1 MET 288 HB3 -0.05 0.07 -0.00 -0.04 2.03 2.00 2vwbB1 MET 288 HG2 -0.05 0.03 -0.05 -0.04 2.63 2.51 2vwbB1 MET 288 HG3 -0.08 -0.07 -0.14 -0.04 2.56 2.23 2vwbB1 MET 288 HE3 -0.21 -0.00 -0.04 -0.04 2.10 1.81 2vwbB1 ILE 289 H 0.00 0.22 -0.39 -0.55 8.25 7.53 2vwbB1 ILE 289 HA -0.07 -0.01 0.25 -0.75 4.18 3.60 2vwbB1 ILE 289 HB 0.03 0.09 -0.08 -0.04 1.89 1.88 2vwbB1 ILE 289 HG12 0.01 -0.00 -0.17 -0.04 1.49 1.29 2vwbB1 ILE 289 HG13 -0.04 -0.02 -0.19 -0.04 1.21 0.92 2vwbB1 ILE 289 HG23 -0.01 0.07 -0.46 -0.04 0.93 0.49 2vwbB1 ILE 289 HD13 0.06 -0.03 -0.09 -0.04 0.88 0.78 2vwbB1 ALA 290 H 0.03 0.69 -0.13 -0.55 8.40 8.44 2vwbB1 ALA 290 HA -0.00 0.05 0.21 -0.75 4.34 3.84 2vwbB1 ALA 290 HB3 0.06 0.03 -0.15 -0.04 1.41 1.30 2vwbB1 TRP 291 H 0.13 0.43 -0.48 -0.55 7.97 7.50 2vwbB1 TRP 291 HA -0.14 0.07 0.15 -0.75 4.62 3.94 2vwbB1 TRP 291 HB2 -0.14 0.04 -0.04 -0.04 3.23 3.05 2vwbB1 TRP 291 HB3 -0.18 0.00 -0.03 -0.04 3.23 2.98 2vwbB1 TRP 291 HD1 -0.11 -0.04 -0.19 -0.04 7.22 6.84 2vwbB1 TRP 291 HE1 -0.09 0.12 -0.14 -0.04 10.20 10.05 2vwbB1 TRP 291 HE3 -0.20 -0.09 -0.36 -0.04 7.59 6.90 2vwbB1 TRP 291 HZ2 -0.08 0.07 -0.08 -0.04 7.44 7.31 2vwbB1 TRP 291 HZ3 -0.13 0.22 -0.22 -0.04 7.13 6.95 2vwbB1 TRP 291 HH2 -0.07 0.03 -0.09 -0.04 7.19 7.02 2vwbB1 LEU 292 H -0.11 0.75 0.02 -0.55 8.37 8.49 2vwbB1 LEU 292 HA -0.76 0.05 0.37 -0.75 4.35 3.26 2vwbB1 LEU 292 HB2 -0.24 0.05 0.04 -0.04 1.64 1.44 2vwbB1 LEU 292 HB3 -0.28 -0.03 -0.07 -0.04 1.64 1.22 2vwbB1 LEU 292 HG -0.32 -0.03 -0.46 -0.04 1.64 0.79 2vwbB1 LEU 292 HD13 -0.32 -0.00 -0.14 -0.04 0.93 0.42 2vwbB1 LEU 292 HD23 -1.03 0.01 -0.02 -0.04 0.89 -0.20 2vwbB1 GLY 293 H -0.23 0.41 -0.41 -0.55 8.43 7.66 2vwbB1 GLY 293 HA2 -0.26 0.01 0.33 -0.51 4.01 3.58 2vwbB1 GLY 293 HA3 -0.20 0.11 0.16 -0.51 4.01 3.56 2vwbB1 LEU 294 H -0.22 0.56 -0.16 -0.55 8.37 8.00 2vwbB1 LEU 294 HA -0.19 -0.04 0.18 -0.75 4.35 3.55 2vwbB1 LEU 294 HB2 -0.10 0.11 0.03 -0.04 1.64 1.64 2vwbB1 LEU 294 HB3 -0.43 0.11 -0.01 -0.04 1.64 1.27 2vwbB1 LEU 294 HG 0.11 0.01 -0.32 -0.04 1.64 1.40 2vwbB1 LEU 294 HD13 -0.05 -0.01 -0.12 -0.04 0.93 0.71 2vwbB1 LEU 294 HD23 -0.01 -0.03 -0.21 -0.04 0.89 0.61 2vwbB1 LEU 295 H -0.81 0.50 -0.32 -0.55 8.37 7.19 2vwbB1 LEU 295 HA -0.45 -0.01 0.25 -0.75 4.35 3.38 2vwbB1 LEU 295 HB2 -1.16 0.09 0.10 -0.04 1.64 0.63 2vwbB1 LEU 295 HB3 -1.08 -0.05 -0.10 -0.04 1.64 0.37 2vwbB1 LEU 295 HG -1.28 -0.07 -0.03 -0.04 1.64 0.22 2vwbB1 LEU 295 HD13 -0.27 0.00 0.01 -0.04 0.93 0.63 2vwbB1 LEU 295 HD23 -2.04 -0.01 -0.08 -0.04 0.89 -1.28 2vwbB1 MET 296 H -0.43 0.50 -0.17 -0.55 8.47 7.82 2vwbB1 MET 296 HA -0.00 -0.03 0.12 -0.75 4.52 3.85 2vwbB1 MET 296 HB2 -0.20 0.09 0.13 -0.04 2.15 2.13 2vwbB1 MET 296 HB3 -0.05 -0.02 -0.04 -0.04 2.03 1.88 2vwbB1 MET 296 HG2 0.16 -0.05 -0.00 -0.04 2.63 2.69 2vwbB1 MET 296 HG3 -0.63 0.05 0.03 -0.04 2.56 1.97 2vwbB1 MET 296 HE3 -0.25 0.04 -0.09 -0.04 2.10 1.76 2vwbB1 HIS 297 H -0.14 0.41 -0.13 -0.55 8.41 8.01 2vwbB1 HIS 297 HA -0.43 0.01 0.47 -0.75 4.63 3.93 2vwbB1 HIS 297 HB2 -0.33 -0.00 0.00 -0.04 3.26 2.89 2vwbB1 HIS 297 HB3 -0.29 0.04 0.04 -0.04 3.20 2.94 2vwbB1 HIS 297 HD2 -0.74 0.22 0.11 -0.04 6.97 6.51 2vwbB1 HIS 297 HE1 -0.60 0.01 -0.00 -0.04 7.75 7.12 2vwbB1 LYS 298 H -0.10 0.50 -0.05 -0.55 8.42 8.21 2vwbB1 LYS 298 HA -0.07 -0.04 0.40 -0.75 4.32 3.86 2vwbB1 LYS 298 HB2 -0.09 0.30 0.11 -0.04 1.87 2.15 2vwbB1 LYS 298 HB3 -0.03 -0.04 -0.09 -0.04 1.79 1.58 2vwbB1 LYS 298 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.36 2vwbB1 LYS 298 HG3 -0.08 0.04 -0.05 -0.04 1.46 1.32 2vwbB1 LYS 298 HD2 -0.13 0.02 -0.03 -0.04 1.69 1.51 2vwbB1 LYS 298 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 2vwbB1 LYS 298 HE2 -0.00 -0.09 -0.05 -0.04 2.99 2.80 2vwbB1 LYS 298 HE3 -0.05 -0.04 -0.06 -0.04 2.99 2.80 2vwbB1 ASN 299 H -0.05 0.38 -0.47 -0.55 8.53 7.84 2vwbB1 ASN 299 HA 0.01 0.08 0.69 -0.75 4.76 4.79 2vwbB1 ASN 299 HB2 0.07 -0.00 -0.03 -0.04 2.88 2.88 2vwbB1 ASN 299 HB3 0.04 0.02 0.19 -0.04 2.79 3.00 2vwbB1 ASN 299 HD21 0.03 -0.08 -0.04 -0.04 7.03 6.90 2vwbB1 ASN 299 HD22 0.03 0.02 0.03 -0.04 7.74 7.78 2vwbB1 GLY 300 H -0.10 0.57 -0.44 -0.55 8.43 7.91 2vwbB1 GLY 300 HA2 0.13 -0.02 0.30 -0.51 4.01 3.91 2vwbB1 GLY 300 HA3 0.11 -0.04 0.24 -0.51 4.01 3.80 2vwbB1 ARG 301 H -0.27 0.25 0.07 -0.55 8.46 7.96 2vwbB1 ARG 301 HA 0.14 0.09 0.38 -0.75 4.34 4.19 2vwbB1 ARG 301 HB2 0.05 0.13 -0.02 -0.04 1.90 2.02 2vwbB1 ARG 301 HB3 -0.03 -0.10 -0.18 -0.04 1.80 1.45 2vwbB1 ARG 301 HG2 0.03 -0.08 -0.13 -0.04 1.67 1.45 2vwbB1 ARG 301 HG3 0.08 0.06 -0.21 -0.04 1.67 1.56 2vwbB1 ARG 301 HD2 0.08 -0.06 0.01 -0.04 3.22 3.20 2vwbB1 ARG 301 HD3 0.09 0.06 0.09 -0.04 3.22 3.42 2vwbB1 TRP 302 H 0.37 0.24 0.10 -0.55 7.97 8.13 2vwbB1 TRP 302 HA 0.13 0.18 0.81 -0.75 4.62 4.98 2vwbB1 TRP 302 HB2 0.03 -0.04 0.01 -0.04 3.23 3.18 2vwbB1 TRP 302 HB3 0.07 0.02 0.06 -0.04 3.23 3.33 2vwbB1 TRP 302 HD1 -0.04 -0.02 -0.27 -0.04 7.22 6.85 2vwbB1 TRP 302 HE1 -0.14 0.03 -0.06 -0.04 10.20 9.99 2vwbB1 TRP 302 HE3 0.14 -0.03 0.04 -0.04 7.59 7.70 2vwbB1 TRP 302 HZ2 -0.15 0.02 -0.01 -0.04 7.44 7.26 2vwbB1 TRP 302 HZ3 0.14 0.02 0.04 -0.04 7.13 7.29 2vwbB1 TRP 302 HH2 0.05 0.01 0.01 -0.04 7.19 7.21 2vwbB1 MET 303 H 0.20 0.34 0.22 -0.55 8.47 8.69 2vwbB1 MET 303 HA 0.13 0.12 0.90 -0.75 4.52 4.91 2vwbB1 MET 303 HB2 0.09 0.27 0.16 -0.04 2.15 2.63 2vwbB1 MET 303 HB3 0.09 0.02 -0.05 -0.04 2.03 2.06 2vwbB1 MET 303 HG2 0.08 0.05 0.03 -0.04 2.63 2.75 2vwbB1 MET 303 HG3 0.06 0.01 -0.18 -0.04 2.56 2.42 2vwbB1 MET 303 HE3 0.03 0.04 -0.03 -0.04 2.10 2.11 2vwbB1 SER 304 H 0.09 0.12 0.12 -0.55 8.46 8.24 2vwbB1 SER 304 HA 0.08 0.20 0.73 -0.75 4.49 4.74 2vwbB1 SER 304 HB2 0.04 -0.02 0.11 -0.04 3.95 4.04 2vwbB1 SER 304 HB3 0.05 0.11 0.10 -0.04 3.93 4.15 2vwbB1 LEU 305 H 0.04 0.20 0.12 -0.55 8.37 8.18 2vwbB1 LEU 305 HA 0.05 0.14 0.34 -0.75 4.35 4.12 2vwbB1 LEU 305 HB2 0.02 -0.03 0.10 -0.04 1.64 1.68 2vwbB1 LEU 305 HB3 0.00 0.02 0.00 -0.04 1.64 1.62 2vwbB1 LEU 305 HG 0.03 0.02 0.06 -0.04 1.64 1.71 2vwbB1 LEU 305 HD13 0.01 0.01 0.01 -0.04 0.93 0.91 2vwbB1 LEU 305 HD23 -0.00 0.02 0.01 -0.04 0.89 0.88 2vwbB1 ASP 306 H 0.03 0.07 -0.30 -0.55 8.40 7.66 2vwbB1 ASP 306 HA 0.02 0.23 0.73 -0.75 4.63 4.85 2vwbB1 ASP 306 HB2 0.01 0.03 0.11 -0.04 2.71 2.82 2vwbB1 ASP 306 HB3 0.01 -0.01 -0.01 -0.04 2.70 2.65 2vwbB1 GLU 307 H 0.05 0.37 -0.35 -0.55 8.60 8.12 2vwbB1 GLU 307 HA 0.03 0.15 0.79 -0.75 4.29 4.51 2vwbB1 GLU 307 HB2 0.06 0.10 0.14 -0.04 2.09 2.35 2vwbB1 GLU 307 HB3 0.05 0.03 0.14 -0.04 1.99 2.17 2vwbB1 GLU 307 HG2 0.03 0.06 0.08 -0.04 2.34 2.47 2vwbB1 GLU 307 HG3 0.04 -0.10 0.01 -0.04 2.34 2.24 2vwbB1 THR 308 H 0.06 0.32 -0.45 -0.55 8.28 7.66 2vwbB1 THR 308 HA 0.17 0.16 0.63 -0.75 4.39 4.60 2vwbB1 THR 308 HB 0.40 -0.08 0.06 -0.04 4.32 4.66 2vwbB1 THR 308 HG23 0.20 -0.00 -0.19 -0.04 1.22 1.19 2vwbB1 LYS 309 H 0.03 0.17 -0.56 -0.55 8.42 7.50 2vwbB1 LYS 309 HA 0.01 -0.02 0.64 -0.75 4.32 4.19 2vwbB1 LYS 309 HB2 0.00 0.07 0.05 -0.04 1.87 1.95 2vwbB1 LYS 309 HB3 -0.01 0.06 -0.06 -0.04 1.79 1.75 2vwbB1 LYS 309 HG2 -0.00 -0.02 0.01 -0.04 1.46 1.41 2vwbB1 LYS 309 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.42 2vwbB1 LYS 309 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 2vwbB1 LYS 309 HD3 -0.01 -0.04 0.09 -0.04 1.68 1.68 2vwbB1 LYS 309 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.93 2vwbB1 LYS 309 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95 2vwbB1 ILE 310 H 0.02 0.05 0.13 -0.55 8.25 7.90 2vwbB1 ILE 310 HA 0.09 0.09 0.36 -0.75 4.18 3.96 2vwbB1 ILE 310 HB 0.01 -0.06 0.10 -0.04 1.89 1.90 2vwbB1 ILE 310 HG12 0.01 0.04 -0.01 -0.04 1.49 1.48 2vwbB1 ILE 310 HG13 0.01 -0.15 -0.31 -0.04 1.21 0.71 2vwbB1 ILE 310 HG23 0.02 -0.02 -0.22 -0.04 0.93 0.67 2vwbB1 ILE 310 HD13 0.17 0.03 -0.08 -0.04 0.88 0.96 2vwbB1 ILE 311 H -0.00 0.56 0.15 -0.55 8.25 8.41 2vwbB1 ILE 311 HA -0.06 0.23 0.92 -0.75 4.18 4.51 2vwbB1 ILE 311 HB -0.36 -0.10 0.04 -0.04 1.89 1.44 2vwbB1 ILE 311 HG12 -0.23 0.08 -0.13 -0.04 1.49 1.17 2vwbB1 ILE 311 HG13 -0.21 0.11 -0.15 -0.04 1.21 0.91 2vwbB1 ILE 311 HG23 -0.20 -0.04 -0.15 -0.04 0.93 0.50 2vwbB1 ILE 311 HD13 -0.89 -0.02 -0.10 -0.04 0.88 -0.17 2vwbB1 PRO 312 HA 0.05 -0.02 0.49 -0.51 4.44 4.45 2vwbB1 PRO 312 HB2 0.03 0.09 0.05 -0.04 2.28 2.40 2vwbB1 PRO 312 HB3 0.02 -0.04 -0.00 -0.04 2.02 1.96 2vwbB1 PRO 312 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 2vwbB1 PRO 312 HG3 0.01 0.03 0.04 -0.04 2.03 2.07 2vwbB1 PRO 312 HD2 -0.01 0.18 0.14 -0.04 3.68 3.95 2vwbB1 PRO 312 HD3 0.00 0.16 -0.18 -0.04 3.65 3.60 2vwbB1 ASN 313 H 0.03 0.16 -0.19 -0.55 8.53 7.99 2vwbB1 ASN 313 HA 0.08 0.20 0.75 -0.75 4.76 5.03 2vwbB1 ASN 313 HB2 0.03 0.01 0.09 -0.04 2.88 2.97 2vwbB1 ASN 313 HB3 0.04 0.05 0.16 -0.04 2.79 3.00 2vwbB1 ASN 313 HD21 0.02 0.02 -0.03 -0.04 7.03 6.99 2vwbB1 ASN 313 HD22 0.02 0.03 -0.00 -0.04 7.74 7.74 2vwbB1 TYR 314 H 0.21 0.20 -0.37 -0.55 8.29 7.78 2vwbB1 TYR 314 HA 0.02 0.04 0.15 -0.75 4.56 4.02 2vwbB1 TYR 314 HB2 0.03 0.16 -0.08 -0.04 3.06 3.13 2vwbB1 TYR 314 HB3 0.05 -0.10 -0.13 -0.04 2.98 2.76 2vwbB1 TYR 314 HD2 0.02 -0.02 -0.17 -0.04 7.15 6.94 2vwbB1 TYR 314 HE2 -0.01 -0.02 -0.27 -0.04 6.85 6.51 2vwbB1 ARG 315 H 0.21 0.15 0.19 -0.55 8.46 8.47 2vwbB1 ARG 315 HA 0.06 0.11 0.62 -0.75 4.34 4.37 2vwbB1 ARG 315 HB2 0.07 -0.03 -0.04 -0.04 1.90 1.86 2vwbB1 ARG 315 HB3 0.03 -0.07 0.11 -0.04 1.80 1.83 2vwbB1 ARG 315 HG2 0.04 0.06 0.05 -0.04 1.67 1.78 2vwbB1 ARG 315 HG3 0.07 0.04 0.11 -0.04 1.67 1.85 2vwbB1 ARG 315 HD2 0.00 0.05 0.01 -0.04 3.22 3.24 2vwbB1 ARG 315 HD3 0.01 0.00 -0.04 -0.04 3.22 3.15 2vwbB1 THR 316 H 0.01 0.16 0.12 -0.55 8.28 8.02 2vwbB1 THR 316 HA -0.09 0.04 0.55 -0.75 4.39 4.14 2vwbB1 THR 316 HB 0.10 0.04 -0.15 -0.04 4.32 4.27 2vwbB1 THR 316 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.04 2vwbB1 ASP 317 H 0.02 -0.01 -0.07 -0.55 8.40 7.79 2vwbB1 ASP 317 HA 0.05 0.23 0.60 -0.75 4.63 4.75 2vwbB1 ASP 317 HB2 -0.01 0.07 0.13 -0.04 2.71 2.86 2vwbB1 ASP 317 HB3 -0.02 0.08 0.10 -0.04 2.70 2.83 2vwbB1 MET 318 H 0.06 0.07 -0.90 -0.55 8.47 7.15 2vwbB1 MET 318 HA 0.09 0.17 0.67 -0.75 4.52 4.69 2vwbB1 MET 318 HB2 0.26 0.22 0.02 -0.04 2.15 2.60 2vwbB1 MET 318 HB3 0.35 0.01 -0.10 -0.04 2.03 2.25 2vwbB1 MET 318 HG2 0.09 0.07 0.01 -0.04 2.63 2.76 2vwbB1 MET 318 HG3 0.10 -0.07 -0.06 -0.04 2.56 2.48 2vwbB1 MET 318 HE3 0.04 0.04 0.01 -0.04 2.10 2.15 2vwbB1 VAL 319 H 0.05 0.12 -0.13 -0.55 8.24 7.73 2vwbB1 VAL 319 HA 0.17 0.05 0.49 -0.75 4.13 4.09 2vwbB1 VAL 319 HB 0.03 -0.06 0.03 -0.04 2.12 2.07 2vwbB1 VAL 319 HG13 -0.02 -0.02 0.13 -0.04 0.97 1.02 2vwbB1 VAL 319 HG23 0.23 -0.01 -0.21 -0.04 0.95 0.92 2vwbB1 GLU 320 H 0.11 0.12 0.16 -0.55 8.60 8.44 2vwbB1 GLU 320 HA 0.02 0.11 0.57 -0.75 4.29 4.23 2vwbB1 GLU 320 HB2 0.05 0.01 0.12 -0.04 2.09 2.23 2vwbB1 GLU 320 HB3 0.07 -0.05 0.16 -0.04 1.99 2.13 2vwbB1 GLU 320 HG2 0.03 -0.02 -0.05 -0.04 2.34 2.27 2vwbB1 GLU 320 HG3 -0.00 0.16 -0.33 -0.04 2.34 2.12 2vwbB1 VAL 321 H -0.09 0.30 0.24 -0.55 8.24 8.15 2vwbB1 VAL 321 HA -0.64 0.00 0.59 -0.75 4.13 3.33 2vwbB1 VAL 321 HB -0.30 0.16 0.06 -0.04 2.12 2.00 2vwbB1 VAL 321 HG13 -1.68 -0.03 -0.12 -0.04 0.97 -0.91 2vwbB1 VAL 321 HG23 -0.28 0.01 -0.02 -0.04 0.95 0.62 2vwbB1 ASN 322 H -0.29 0.02 0.18 -0.55 8.53 7.89 2vwbB1 ASN 322 HA -0.11 0.20 0.80 -0.75 4.76 4.88 2vwbB1 ASN 322 HB2 0.04 0.09 0.15 -0.04 2.88 3.12 2vwbB1 ASN 322 HB3 0.04 0.00 -0.22 -0.04 2.79 2.58 2vwbB1 ASN 322 HD21 0.08 0.14 -0.22 -0.04 7.03 6.99 2vwbB1 ASN 322 HD22 0.07 0.16 -0.13 -0.04 7.74 7.80 2vwbB1 TRP 323 H -0.69 -0.06 0.07 -0.55 7.97 6.74 2vwbB1 TRP 323 HA -0.10 0.32 0.77 -0.75 4.62 4.85 2vwbB1 TRP 323 HB2 -0.18 0.04 0.11 -0.04 3.23 3.16 2vwbB1 TRP 323 HB3 -0.16 0.09 -0.17 -0.04 3.23 2.95 2vwbB1 TRP 323 HD1 -0.18 0.04 -0.11 -0.04 7.22 6.93 2vwbB1 TRP 323 HE1 -0.09 -0.01 -0.08 -0.04 10.20 9.98 2vwbB1 TRP 323 HE3 -0.11 0.08 -0.01 -0.04 7.59 7.51 2vwbB1 TRP 323 HZ2 0.12 -0.04 -0.05 -0.04 7.44 7.42 2vwbB1 TRP 323 HZ3 -0.06 0.20 0.01 -0.04 7.13 7.23 2vwbB1 TRP 323 HH2 -0.00 -0.03 -0.08 -0.04 7.19 7.04 2vwbB1 ILE 324 H -0.38 0.17 -0.24 -0.55 8.25 7.25 2vwbB1 ILE 324 HA -0.14 0.21 0.94 -0.75 4.18 4.43 2vwbB1 ILE 324 HB -0.85 -0.09 -0.09 -0.04 1.89 0.82 2vwbB1 ILE 324 HG12 -0.23 0.02 0.01 -0.04 1.49 1.25 2vwbB1 ILE 324 HG13 -0.20 0.19 -0.16 -0.04 1.21 1.00 2vwbB1 ILE 324 HG23 -0.32 -0.02 -0.24 -0.04 0.93 0.31 2vwbB1 ILE 324 HD13 -0.66 -0.02 -0.09 -0.04 0.88 0.07 2vwbB1 LYS 325 H -0.06 0.15 0.02 -0.55 8.42 7.98 2vwbB1 LYS 325 HA -0.04 0.23 0.54 -0.75 4.32 4.30 2vwbB1 LYS 325 HB2 -0.01 0.01 0.06 -0.04 1.87 1.89 2vwbB1 LYS 325 HB3 -0.01 0.03 0.03 -0.04 1.79 1.79 2vwbB1 LYS 325 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.41 2vwbB1 LYS 325 HG3 0.00 0.02 -0.04 -0.04 1.46 1.40 2vwbB1 LYS 325 HD2 -0.03 -0.13 -0.70 -0.04 1.69 0.79 2vwbB1 LYS 325 HD3 0.00 0.06 -0.18 -0.04 1.68 1.52 2vwbB1 LYS 325 HE2 -0.01 0.01 -0.10 -0.04 2.99 2.86 2vwbB1 LYS 325 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.84 2vwbB1 GLY 340 HA2 -0.02 -0.01 0.15 -0.51 4.01 3.63 2vwbB1 GLY 340 HA3 -0.01 -0.02 0.21 -0.51 4.01 3.68 2vwbB1 LYS 341 H -0.00 0.15 0.09 -0.55 8.42 8.10 2vwbB1 LYS 341 HA 0.00 0.03 0.55 -0.75 4.32 4.14 2vwbB1 LYS 341 HB2 0.00 0.04 0.11 -0.04 1.87 1.98 2vwbB1 LYS 341 HB3 0.00 0.03 0.08 -0.04 1.79 1.86 2vwbB1 LYS 341 HG2 0.00 -0.04 0.07 -0.04 1.46 1.46 2vwbB1 LYS 341 HG3 0.00 -0.04 0.05 -0.04 1.46 1.44 2vwbB1 LYS 341 HD2 0.00 0.04 -0.04 -0.04 1.69 1.65 2vwbB1 LYS 341 HD3 0.00 -0.07 -0.00 -0.04 1.68 1.57 2vwbB1 LYS 341 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 2vwbB1 LYS 341 HE3 0.00 0.13 -0.02 -0.04 2.99 3.06 2vwbB1 GLY 342 H 0.01 0.04 -0.56 -0.55 8.43 7.37 2vwbB1 GLY 342 HA2 0.01 0.15 0.72 -0.51 4.01 4.37 2vwbB1 GLY 342 HA3 0.02 -0.12 0.31 -0.51 4.01 3.71 2vwbB1 ALA 343 H 0.02 0.02 0.02 -0.55 8.40 7.92 2vwbB1 ALA 343 HA 0.02 -0.04 0.31 -0.75 4.34 3.88 2vwbB1 ALA 343 HB3 0.01 0.07 0.27 -0.04 1.41 1.72 2vwbB1 GLU 344 H 0.03 0.07 0.10 -0.55 8.60 8.24 2vwbB1 GLU 344 HA 0.01 0.16 0.43 -0.75 4.29 4.13 2vwbB1 GLU 344 HB2 0.04 -0.04 0.06 -0.04 2.09 2.11 2vwbB1 GLU 344 HB3 0.02 -0.02 0.02 -0.04 1.99 1.98 2vwbB1 GLU 344 HG2 -0.00 0.06 0.04 -0.04 2.34 2.40 2vwbB1 GLU 344 HG3 0.02 -0.01 -0.02 -0.04 2.34 2.28 2vwbB1 ALA 345 H 0.01 0.07 -0.05 -0.55 8.40 7.89 2vwbB1 ALA 345 HA 0.00 0.23 1.03 -0.75 4.34 4.85 2vwbB1 ALA 345 HB3 0.02 -0.02 -0.12 -0.04 1.41 1.25 2vwbB1 ASP 346 H 0.00 0.62 0.41 -0.55 8.40 8.88 2vwbB1 ASP 346 HA 0.01 0.16 0.73 -0.75 4.63 4.77 2vwbB1 ASP 346 HB2 -0.00 0.05 0.15 -0.04 2.71 2.87 2vwbB1 ASP 346 HB3 0.00 -0.09 0.20 -0.04 2.70 2.77 2vwbB1 ILE 347 H 0.02 0.24 0.06 -0.55 8.25 8.02 2vwbB1 ILE 347 HA 0.03 0.34 1.05 -0.75 4.18 4.84 2vwbB1 ILE 347 HB 0.04 -0.01 0.17 -0.04 1.89 2.04 2vwbB1 ILE 347 HG12 0.04 -0.01 -0.09 -0.04 1.49 1.39 2vwbB1 ILE 347 HG13 0.03 -0.04 -0.53 -0.04 1.21 0.63 2vwbB1 ILE 347 HG23 0.07 -0.02 -0.20 -0.04 0.93 0.74 2vwbB1 ILE 347 HD13 0.04 -0.00 -0.05 -0.04 0.88 0.83 2vwbB1 LYS 348 H 0.02 0.38 0.16 -0.55 8.42 8.43 2vwbB1 LYS 348 HA 0.01 0.11 0.88 -0.75 4.32 4.56 2vwbB1 LYS 348 HB2 0.01 0.01 0.14 -0.04 1.87 1.98 2vwbB1 LYS 348 HB3 0.01 0.06 -0.04 -0.04 1.79 1.77 2vwbB1 LYS 348 HG2 0.00 -0.01 0.04 -0.04 1.46 1.45 2vwbB1 LYS 348 HG3 0.00 0.02 0.12 -0.04 1.46 1.55 2vwbB1 LYS 348 HD2 0.00 -0.02 -0.09 -0.04 1.69 1.54 2vwbB1 LYS 348 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.61 2vwbB1 LYS 348 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2vwbB1 LYS 348 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2vwbB1 ARG 349 H -0.01 0.14 0.21 -0.55 8.46 8.25 2vwbB1 ARG 349 HA 0.00 0.29 1.02 -0.75 4.34 4.90 2vwbB1 ARG 349 HB2 -0.06 -0.03 0.10 -0.04 1.90 1.87 2vwbB1 ARG 349 HB3 -0.13 -0.02 0.13 -0.04 1.80 1.74 2vwbB1 ARG 349 HG2 0.00 0.06 -0.06 -0.04 1.67 1.63 2vwbB1 ARG 349 HG3 -0.02 0.02 -0.07 -0.04 1.67 1.57 2vwbB1 ARG 349 HD2 -0.12 0.01 -0.04 -0.04 3.22 3.02 2vwbB1 ARG 349 HD3 -0.17 -0.01 -0.01 -0.04 3.22 2.98 2vwbB1 ASP 350 H -0.02 0.48 0.36 -0.55 8.40 8.67 2vwbB1 ASP 350 HA -0.01 0.06 0.65 -0.75 4.63 4.58 2vwbB1 ASP 350 HB2 0.01 0.02 -0.64 -0.04 2.71 2.06 2vwbB1 ASP 350 HB3 0.02 0.01 -0.28 -0.04 2.70 2.41 2vwbB1 SER 351 H 0.01 0.17 0.17 -0.55 8.46 8.27 2vwbB1 SER 351 HA 0.04 0.35 0.90 -0.75 4.49 5.03 2vwbB1 SER 351 HB2 -0.01 0.03 -0.02 -0.04 3.95 3.90 2vwbB1 SER 351 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 2vwbB1 TYR 352 H 0.06 0.63 0.18 -0.55 8.29 8.61 2vwbB1 TYR 352 HA -0.09 0.10 0.67 -0.75 4.56 4.49 2vwbB1 TYR 352 HB2 -0.09 0.06 -0.20 -0.04 3.06 2.79 2vwbB1 TYR 352 HB3 -0.23 0.04 -0.02 -0.04 2.98 2.74 2vwbB1 TYR 352 HD2 -0.50 0.01 -0.05 -0.04 7.15 6.56 2vwbB1 TYR 352 HE2 -0.05 0.02 -0.05 -0.04 6.85 6.73 2vwbB1 LEU 353 H -0.34 0.18 0.07 -0.55 8.37 7.73 2vwbB1 LEU 353 HA -0.36 0.04 0.29 -0.75 4.35 3.56 2vwbB1 LEU 353 HB2 -0.58 0.15 -0.09 -0.04 1.64 1.07 2vwbB1 LEU 353 HB3 -0.45 0.03 0.14 -0.04 1.64 1.32 2vwbB1 LEU 353 HG -2.10 -0.07 -0.18 -0.04 1.64 -0.76 2vwbB1 LEU 353 HD13 -0.38 0.02 -0.05 -0.04 0.93 0.48 2vwbB1 LEU 353 HD23 -0.39 0.00 0.02 -0.04 0.89 0.49 2vwbB1 ASP 354 H -0.20 -0.00 -0.31 -0.55 8.40 7.34 2vwbB1 ASP 354 HA -0.14 -0.03 0.20 -0.75 4.63 3.90 2vwbB1 ASP 354 HB2 -0.35 0.23 0.17 -0.04 2.71 2.72 2vwbB1 ASP 354 HB3 -0.19 -0.01 0.21 -0.04 2.70 2.67 2vwbB1 PHE 355 H -0.09 0.27 -0.24 -0.55 8.34 7.74 2vwbB1 PHE 355 HA -0.01 0.14 0.79 -0.75 4.62 4.77 2vwbB1 PHE 355 HB2 -0.24 0.22 0.11 -0.04 3.15 3.20 2vwbB1 PHE 355 HB3 0.02 0.02 -0.06 -0.04 3.06 2.99 2vwbB1 PHE 355 HD2 -0.21 -0.03 0.06 -0.04 7.28 7.06 2vwbB1 PHE 355 HE2 0.00 -0.04 0.01 -0.04 7.38 7.31 2vwbB1 PHE 355 HZ -0.01 -0.04 0.00 -0.04 7.32 7.23 2vwbB1 ASP 356 H 0.20 0.16 0.13 -0.55 8.40 8.35 2vwbB1 ASP 356 HA 0.06 0.19 0.83 -0.75 4.63 4.95 2vwbB1 ASP 356 HB2 0.13 0.04 0.15 -0.04 2.71 2.99 2vwbB1 ASP 356 HB3 -0.04 0.03 0.12 -0.04 2.70 2.76 2vwbB1 VAL 357 H 0.05 0.43 0.37 -0.55 8.24 8.54 2vwbB1 VAL 357 HA 0.20 0.01 0.87 -0.75 4.13 4.46 2vwbB1 VAL 357 HB 0.11 0.04 -0.25 -0.04 2.12 1.98 2vwbB1 VAL 357 HG13 0.08 0.00 -0.41 -0.04 0.97 0.60 2vwbB1 VAL 357 HG23 0.22 0.02 -0.43 -0.04 0.95 0.72 2vwbB1 ILE 358 H 0.16 0.77 0.27 -0.55 8.25 8.89 2vwbB1 ILE 358 HA 0.09 0.26 1.01 -0.75 4.18 4.78 2vwbB1 ILE 358 HB 0.15 0.02 -0.02 -0.04 1.89 1.99 2vwbB1 ILE 358 HG12 0.14 0.11 -0.03 -0.04 1.49 1.67 2vwbB1 ILE 358 HG13 0.29 -0.06 -0.14 -0.04 1.21 1.26 2vwbB1 ILE 358 HG23 0.07 -0.01 -0.20 -0.04 0.93 0.76 2vwbB1 ILE 358 HD13 0.25 -0.01 -0.06 -0.04 0.88 1.01 2vwbB1 ILE 359 H 0.04 0.72 0.25 -0.55 8.25 8.71 2vwbB1 ILE 359 HA 0.03 0.33 1.05 -0.75 4.18 4.83 2vwbB1 ILE 359 HB 0.01 -0.06 0.13 -0.04 1.89 1.93 2vwbB1 ILE 359 HG12 -0.00 -0.01 -0.13 -0.04 1.49 1.30 2vwbB1 ILE 359 HG13 0.02 -0.03 -0.43 -0.04 1.21 0.73 2vwbB1 ILE 359 HG23 0.00 -0.01 -0.22 -0.04 0.93 0.66 2vwbB1 ILE 359 HD13 -0.00 -0.01 -0.17 -0.04 0.88 0.66 2vwbB1 LYS 360 H 0.03 0.61 0.30 -0.55 8.42 8.81 2vwbB1 LYS 360 HA 0.02 0.33 0.95 -0.75 4.32 4.87 2vwbB1 LYS 360 HB2 0.03 -0.01 -0.01 -0.04 1.87 1.85 2vwbB1 LYS 360 HB3 0.02 -0.07 0.17 -0.04 1.79 1.87 2vwbB1 LYS 360 HG2 0.02 0.00 -0.21 -0.04 1.46 1.23 2vwbB1 LYS 360 HG3 0.03 0.05 -0.05 -0.04 1.46 1.44 2vwbB1 LYS 360 HD2 0.03 0.04 -0.04 -0.04 1.69 1.67 2vwbB1 LYS 360 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.55 2vwbB1 LYS 360 HE2 0.02 -0.06 -0.07 -0.04 2.99 2.85 2vwbB1 LYS 360 HE3 0.03 0.03 -0.07 -0.04 2.99 2.94 2vwbB1 GLU 361 H 0.01 0.67 0.37 -0.55 8.60 9.10 2vwbB1 GLU 361 HA -0.00 0.41 1.15 -0.75 4.29 5.09 2vwbB1 GLU 361 HB2 -0.00 -0.07 -0.09 -0.04 2.09 1.88 2vwbB1 GLU 361 HB3 -0.00 -0.10 0.15 -0.04 1.99 2.00 2vwbB1 GLU 361 HG2 -0.01 0.03 -0.31 -0.04 2.34 2.01 2vwbB1 GLU 361 HG3 -0.01 0.16 -0.11 -0.04 2.34 2.34 2vwbB1 ARG 362 H -0.01 0.58 0.25 -0.55 8.46 8.73 2vwbB1 ARG 362 HA -0.01 0.13 0.82 -0.75 4.34 4.52 2vwbB1 ARG 362 HB2 -0.01 0.04 0.25 -0.04 1.90 2.14 2vwbB1 ARG 362 HB3 -0.03 0.00 0.11 -0.04 1.80 1.85 2vwbB1 ARG 362 HG2 -0.01 0.04 -0.05 -0.04 1.67 1.60 2vwbB1 ARG 362 HG3 0.00 -0.06 -0.13 -0.04 1.67 1.44 2vwbB1 ARG 362 HD2 -0.01 0.07 0.04 -0.04 3.22 3.29 2vwbB1 ARG 362 HD3 -0.00 -0.06 -0.07 -0.04 3.22 3.05 2vwbB1 VAL 363 H -0.02 0.26 0.30 -0.55 8.24 8.23 2vwbB1 VAL 363 HA -0.03 -0.04 0.24 -0.75 4.13 3.55 2vwbB1 VAL 363 HB -0.03 -0.03 0.06 -0.04 2.12 2.09 2vwbB1 VAL 363 HG13 -0.01 -0.01 0.02 -0.04 0.97 0.93 2vwbB1 VAL 363 HG23 -0.03 0.08 -0.15 -0.04 0.95 0.81 2vwbB1 LYS 364 H -0.04 0.04 0.13 -0.55 8.42 7.99 2vwbB1 LYS 364 HA -0.08 0.05 0.47 -0.75 4.32 4.00 2vwbB1 LYS 364 HB2 -0.04 -0.00 0.12 -0.04 1.87 1.90 2vwbB1 LYS 364 HB3 -0.05 -0.02 -0.03 -0.04 1.79 1.64 2vwbB1 LYS 364 HG2 -0.08 0.03 -0.18 -0.04 1.46 1.20 2vwbB1 LYS 364 HG3 -0.06 0.02 0.00 -0.04 1.46 1.38 2vwbB1 LYS 364 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.55 2vwbB1 LYS 364 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 2vwbB1 LYS 364 HE2 -0.04 -0.01 -0.14 -0.04 2.99 2.75 2vwbB1 LYS 364 HE3 -0.04 0.01 -0.07 -0.04 2.99 2.85 2vwbB1 LYS 365 H -0.16 0.14 0.14 -0.55 8.42 7.99 2vwbB1 LYS 365 HA -0.19 0.21 0.85 -0.75 4.32 4.44 2vwbB1 LYS 365 HB2 -0.41 -0.06 0.14 -0.04 1.87 1.50 2vwbB1 LYS 365 HB3 -0.80 -0.10 0.01 -0.04 1.79 0.85 2vwbB1 LYS 365 HG2 -0.14 0.24 -0.18 -0.04 1.46 1.33 2vwbB1 LYS 365 HG3 -0.18 -0.07 -0.03 -0.04 1.46 1.14 2vwbB1 LYS 365 HD2 -0.12 -0.12 -0.02 -0.04 1.69 1.39 2vwbB1 LYS 365 HD3 -0.10 0.11 0.02 -0.04 1.68 1.68 2vwbB1 LYS 365 HE2 -0.03 0.12 -0.05 -0.04 2.99 2.99 2vwbB1 LYS 365 HE3 0.02 -0.15 -0.10 -0.04 2.99 2.71 2vwbB1 GLY 366 H -0.12 0.25 0.00 -0.55 8.43 8.01 2vwbB1 GLY 366 HA2 -0.07 0.05 0.13 -0.51 4.01 3.62 2vwbB1 GLY 366 HA3 -0.04 0.06 0.24 -0.51 4.01 3.75 2vwbB1 TYR 367 H -0.09 0.04 -0.24 -0.55 8.29 7.44 2vwbB1 TYR 367 HA -0.02 0.03 0.19 -0.75 4.56 4.00 2vwbB1 TYR 367 HB2 -0.02 0.05 0.11 -0.04 3.06 3.16 2vwbB1 TYR 367 HB3 -0.03 -0.05 0.02 -0.04 2.98 2.88 2vwbB1 TYR 367 HD2 -0.00 0.01 -0.15 -0.04 7.15 6.96 2vwbB1 TYR 367 HE2 0.03 0.01 -0.06 -0.04 6.85 6.79 2vwbB1 ARG 368 H -0.21 0.17 -0.30 -0.55 8.46 7.57 2vwbB1 ARG 368 HA 0.16 0.04 0.30 -0.75 4.34 4.08 2vwbB1 ARG 368 HB2 -0.01 -0.05 0.08 -0.04 1.90 1.88 2vwbB1 ARG 368 HB3 0.18 -0.05 0.01 -0.04 1.80 1.90 2vwbB1 ARG 368 HG2 -0.29 0.17 0.01 -0.04 1.67 1.51 2vwbB1 ARG 368 HG3 -0.14 -0.00 -0.06 -0.04 1.67 1.43 2vwbB1 ARG 368 HD2 -0.09 -0.05 -0.09 -0.04 3.22 2.95 2vwbB1 ARG 368 HD3 -0.10 -0.02 -0.04 -0.04 3.22 3.02 2vwbB1 ASP 369 H 0.03 0.06 0.15 -0.55 8.40 8.10 2vwbB1 ASP 369 HA 0.05 0.11 0.59 -0.75 4.63 4.62 2vwbB1 ASP 369 HB2 0.10 0.12 0.15 -0.04 2.71 3.04 2vwbB1 ASP 369 HB3 -0.01 -0.05 0.14 -0.04 2.70 2.73 2vwbB1 GLU 370 H 0.01 0.18 0.19 -0.55 8.60 8.43 2vwbB1 GLU 370 HA -0.04 0.20 0.31 -0.75 4.29 4.00 2vwbB1 GLU 370 HB2 -0.02 0.03 0.04 -0.04 2.09 2.09 2vwbB1 GLU 370 HB3 -0.02 0.13 0.10 -0.04 1.99 2.17 2vwbB1 GLU 370 HG2 0.00 -0.13 0.07 -0.04 2.34 2.24 2vwbB1 GLU 370 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.33 2vwbB1 ARG 371 H 0.01 0.13 -0.06 -0.55 8.46 7.98 2vwbB1 ARG 371 HA -0.01 0.12 0.42 -0.75 4.34 4.11 2vwbB1 ARG 371 HB2 0.03 -0.00 0.04 -0.04 1.90 1.93 2vwbB1 ARG 371 HB3 0.02 0.05 0.05 -0.04 1.80 1.88 2vwbB1 ARG 371 HG2 0.01 0.04 0.04 -0.04 1.67 1.73 2vwbB1 ARG 371 HG3 0.01 -0.05 0.04 -0.04 1.67 1.63 2vwbB1 ARG 371 HD2 0.03 0.01 0.04 -0.04 3.22 3.26 2vwbB1 ARG 371 HD3 0.02 0.04 0.03 -0.04 3.22 3.27 2vwbB1 LEU 372 H -0.05 0.15 -0.45 -0.55 8.37 7.47 2vwbB1 LEU 372 HA -0.13 0.09 0.55 -0.75 4.35 4.11 2vwbB1 LEU 372 HB2 -0.15 -0.06 0.04 -0.04 1.64 1.43 2vwbB1 LEU 372 HB3 -0.16 0.13 -0.03 -0.04 1.64 1.54 2vwbB1 LEU 372 HG -0.57 0.00 -0.05 -0.04 1.64 0.98 2vwbB1 LEU 372 HD13 -0.25 0.00 -0.12 -0.04 0.93 0.52 2vwbB1 LEU 372 HD23 -0.52 -0.00 -0.02 -0.04 0.89 0.31 2vwbB1 ASP 373 H -0.09 0.42 -0.12 -0.55 8.40 8.06 2vwbB1 ASP 373 HA -0.14 -0.02 0.37 -0.75 4.63 4.09 2vwbB1 ASP 373 HB2 -0.11 0.11 0.05 -0.04 2.71 2.72 2vwbB1 ASP 373 HB3 -0.08 0.11 0.08 -0.04 2.70 2.77 2vwbB1 GLU 374 H -0.06 0.23 -0.49 -0.55 8.60 7.74 2vwbB1 GLU 374 HA -0.04 0.10 0.63 -0.75 4.29 4.22 2vwbB1 GLU 374 HB2 -0.03 0.11 0.19 -0.04 2.09 2.32 2vwbB1 GLU 374 HB3 -0.02 -0.03 -0.03 -0.04 1.99 1.87 2vwbB1 GLU 374 HG2 -0.03 0.05 -0.03 -0.04 2.34 2.29 2vwbB1 GLU 374 HG3 -0.02 -0.05 0.00 -0.04 2.34 2.24 2vwbB1 ASN 375 H -0.05 0.48 0.01 -0.55 8.53 8.42 2vwbB1 ASN 375 HA -0.02 -0.04 0.26 -0.75 4.76 4.21 2vwbB1 ASN 375 HB2 -0.06 0.05 0.26 -0.04 2.88 3.09 2vwbB1 ASN 375 HB3 0.00 -0.03 0.05 -0.04 2.79 2.77 2vwbB1 ASN 375 HD21 0.05 -0.02 0.02 -0.04 7.03 7.03 2vwbB1 ASN 375 HD22 0.08 -0.02 0.03 -0.04 7.74 7.79 2vwbB1 ILE 376 H -0.13 0.66 -0.20 -0.55 8.25 8.03 2vwbB1 ILE 376 HA -0.11 0.03 0.44 -0.75 4.18 3.79 2vwbB1 ILE 376 HB -0.19 0.01 0.10 -0.04 1.89 1.77 2vwbB1 ILE 376 HG12 -0.57 -0.02 -0.02 -0.04 1.49 0.84 2vwbB1 ILE 376 HG13 -0.32 0.03 -0.00 -0.04 1.21 0.87 2vwbB1 ILE 376 HG23 -0.17 -0.00 -0.13 -0.04 0.93 0.59 2vwbB1 ILE 376 HD13 -0.55 -0.01 -0.12 -0.04 0.88 0.15 2vwbB1 ARG 377 H -0.09 0.30 -0.04 -0.55 8.46 8.08 2vwbB1 ARG 377 HA -0.04 -0.07 0.20 -0.75 4.34 3.68 2vwbB1 ARG 377 HB2 -0.04 0.03 0.05 -0.04 1.90 1.91 2vwbB1 ARG 377 HB3 -0.05 -0.01 0.09 -0.04 1.80 1.80 2vwbB1 ARG 377 HG2 -0.09 -0.21 0.19 -0.04 1.67 1.52 2vwbB1 ARG 377 HG3 -0.06 0.14 0.24 -0.04 1.67 1.94 2vwbB1 ARG 377 HD2 -0.07 0.08 -0.11 -0.04 3.22 3.08 2vwbB1 ARG 377 HD3 -0.09 -0.19 0.05 -0.04 3.22 2.96 2vwbB1 LYS 378 H -0.04 0.80 -0.24 -0.55 8.42 8.38 2vwbB1 LYS 378 HA -0.02 0.03 0.61 -0.75 4.32 4.19 2vwbB1 LYS 378 HB2 -0.02 0.01 0.00 -0.04 1.87 1.82 2vwbB1 LYS 378 HB3 -0.02 0.04 -0.03 -0.04 1.79 1.75 2vwbB1 LYS 378 HG2 -0.01 -0.01 -0.17 -0.04 1.46 1.22 2vwbB1 LYS 378 HG3 -0.01 -0.06 -0.01 -0.04 1.46 1.33 2vwbB1 LYS 378 HD2 -0.01 0.01 -0.09 -0.04 1.69 1.56 2vwbB1 LYS 378 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.54 2vwbB1 LYS 378 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 2vwbB1 LYS 378 HE3 -0.01 -0.09 -0.11 -0.04 2.99 2.73 2vwbB1 SER 379 H -0.01 0.61 0.03 -0.55 8.46 8.55 2vwbB1 SER 379 HA 0.01 -0.06 0.43 -0.75 4.49 4.12 2vwbB1 SER 379 HB2 0.03 -0.09 0.14 -0.04 3.95 3.99 2vwbB1 SER 379 HB3 0.01 0.12 0.24 -0.04 3.93 4.25 2vwbB1 ARG 380 H -0.01 0.64 -0.10 -0.55 8.46 8.44 2vwbB1 ARG 380 HA 0.04 0.29 0.76 -0.75 4.34 4.68 2vwbB1 ARG 380 HB2 0.00 0.02 0.01 -0.04 1.90 1.89 2vwbB1 ARG 380 HB3 0.02 -0.14 0.08 -0.04 1.80 1.72 2vwbB1 ARG 380 HG2 0.01 -0.00 -0.01 -0.04 1.67 1.63 2vwbB1 ARG 380 HG3 -0.02 -0.02 -0.17 -0.04 1.67 1.41 2vwbB1 ARG 380 HD2 0.03 -0.08 -0.17 -0.04 3.22 2.97 2vwbB1 ARG 380 HD3 0.04 0.00 -0.09 -0.04 3.22 3.14 2vwbB1 THR 381 H -0.00 0.57 -0.05 -0.55 8.28 8.25 2vwbB1 THR 381 HA 0.01 -0.00 0.52 -0.75 4.39 4.17 2vwbB1 THR 381 HB -0.00 -0.03 -0.12 -0.04 4.32 4.13 2vwbB1 THR 381 HG23 -0.01 0.19 0.16 -0.04 1.22 1.52 2vwbB1 ALA 382 H -0.00 0.66 -0.11 -0.55 8.40 8.40 2vwbB1 ALA 382 HA -0.03 -0.04 0.35 -0.75 4.34 3.87 2vwbB1 ALA 382 HB3 -0.01 0.02 0.11 -0.04 1.41 1.48 2vwbB1 ARG 383 H 0.04 0.81 -0.07 -0.55 8.46 8.69 2vwbB1 ARG 383 HA -0.02 -0.04 0.29 -0.75 4.34 3.81 2vwbB1 ARG 383 HB2 0.12 0.27 0.24 -0.04 1.90 2.49 2vwbB1 ARG 383 HB3 0.34 -0.07 -0.03 -0.04 1.80 2.00 2vwbB1 ARG 383 HG2 0.30 -0.07 0.03 -0.04 1.67 1.89 2vwbB1 ARG 383 HG3 0.07 -0.10 0.05 -0.04 1.67 1.66 2vwbB1 ARG 383 HD2 0.09 0.06 0.00 -0.04 3.22 3.34 2vwbB1 ARG 383 HD3 0.15 0.15 -0.01 -0.04 3.22 3.47 2vwbB1 GLU 384 H 0.08 0.60 -0.23 -0.55 8.60 8.49 2vwbB1 GLU 384 HA 0.20 -0.05 0.21 -0.75 4.29 3.89 2vwbB1 GLU 384 HB2 0.08 -0.02 -0.09 -0.04 2.09 2.01 2vwbB1 GLU 384 HB3 0.04 0.16 0.07 -0.04 1.99 2.22 2vwbB1 GLU 384 HG2 0.05 0.11 -0.27 -0.04 2.34 2.19 2vwbB1 GLU 384 HG3 0.12 -0.12 -0.11 -0.04 2.34 2.20 2vwbB1 ALA 385 H -0.00 0.55 -0.21 -0.55 8.40 8.20 2vwbB1 ALA 385 HA -0.05 0.01 0.36 -0.75 4.34 3.90 2vwbB1 ALA 385 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40 2vwbB1 ARG 386 H -0.11 0.51 -0.19 -0.55 8.46 8.11 2vwbB1 ARG 386 HA -0.20 0.02 0.48 -0.75 4.34 3.89 2vwbB1 ARG 386 HB2 -0.26 0.17 0.13 -0.04 1.90 1.90 2vwbB1 ARG 386 HB3 -0.57 -0.01 -0.06 -0.04 1.80 1.12 2vwbB1 ARG 386 HG2 -0.17 -0.02 0.03 -0.04 1.67 1.46 2vwbB1 ARG 386 HG3 -0.19 -0.01 -0.01 -0.04 1.67 1.43 2vwbB1 ARG 386 HD2 -0.17 -0.02 -0.01 -0.04 3.22 2.98 2vwbB1 ARG 386 HD3 -0.33 0.01 -0.04 -0.04 3.22 2.82 2vwbB1 TYR 387 H -0.15 0.70 -0.08 -0.55 8.29 8.21 2vwbB1 TYR 387 HA -0.36 0.01 0.40 -0.75 4.56 3.86 2vwbB1 TYR 387 HB2 -0.61 0.07 0.09 -0.04 3.06 2.57 2vwbB1 TYR 387 HB3 -1.74 -0.05 -0.07 -0.04 2.98 1.09 2vwbB1 TYR 387 HD2 -0.25 0.12 -0.09 -0.04 7.15 6.89 2vwbB1 TYR 387 HE2 -0.04 0.06 -0.13 -0.04 6.85 6.70 2vwbB1 LEU 388 H -0.04 0.69 -0.06 -0.55 8.37 8.42 2vwbB1 LEU 388 HA 0.01 0.04 0.44 -0.75 4.35 4.09 2vwbB1 LEU 388 HB2 -0.04 0.02 -0.06 -0.04 1.64 1.52 2vwbB1 LEU 388 HB3 0.01 0.06 0.02 -0.04 1.64 1.69 2vwbB1 LEU 388 HG 0.12 0.19 -0.02 -0.04 1.64 1.89 2vwbB1 LEU 388 HD13 0.03 -0.03 -0.21 -0.04 0.93 0.68 2vwbB1 LEU 388 HD23 0.24 -0.04 -0.35 -0.04 0.89 0.70 2vwbB1 ALA 389 H -0.17 0.24 -0.67 -0.55 8.40 7.26 2vwbB1 ALA 389 HA -0.22 0.07 0.68 -0.75 4.34 4.12 2vwbB1 ALA 389 HB3 -0.21 0.04 0.14 -0.04 1.41 1.35 2vwbB1 LEU 390 H -0.23 0.72 0.20 -0.55 8.37 8.52 2vwbB1 LEU 390 HA -0.25 -0.03 0.34 -0.75 4.35 3.65 2vwbB1 LEU 390 HB2 -0.22 -0.03 0.12 -0.04 1.64 1.47 2vwbB1 LEU 390 HB3 -0.24 0.06 0.17 -0.04 1.64 1.59 2vwbB1 LEU 390 HG -0.13 0.04 -0.23 -0.04 1.64 1.27 2vwbB1 LEU 390 HD13 -0.05 -0.01 0.00 -0.04 0.93 0.83 2vwbB1 LEU 390 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.74 2vwbB1 VAL 391 H -0.22 0.46 -0.58 -0.55 8.24 7.35 2vwbB1 VAL 391 HA -0.51 0.01 0.13 -0.75 4.13 3.00 2vwbB1 VAL 391 HB -0.08 0.29 0.04 -0.04 2.12 2.32 2vwbB1 VAL 391 HG13 0.09 0.00 -0.17 -0.04 0.97 0.85 2vwbB1 VAL 391 HG23 0.08 -0.05 -0.08 -0.04 0.95 0.87 2vwbB1 LYS 392 H -0.21 0.56 -0.25 -0.55 8.42 7.97 2vwbB1 LYS 392 HA -0.10 0.22 0.66 -0.75 4.32 4.35 2vwbB1 LYS 392 HB2 -0.13 -0.01 0.05 -0.04 1.87 1.75 2vwbB1 LYS 392 HB3 -0.08 -0.11 0.10 -0.04 1.79 1.67 2vwbB1 LYS 392 HG2 -0.08 0.05 0.10 -0.04 1.46 1.49 2vwbB1 LYS 392 HG3 -0.14 0.20 0.20 -0.04 1.46 1.68 2vwbB1 LYS 392 HD2 -0.05 -0.10 0.04 -0.04 1.69 1.55 2vwbB1 LYS 392 HD3 -0.02 -0.08 0.09 -0.04 1.68 1.63 2vwbB1 LYS 392 HE2 -0.21 -0.11 0.05 -0.04 2.99 2.68 2vwbB1 LYS 392 HE3 -0.03 -0.11 -0.06 -0.04 2.99 2.75 2vwbB1 ASP 393 H -0.36 0.42 -0.13 -0.55 8.40 7.79 2vwbB1 ASP 393 HA -0.12 -0.00 0.40 -0.75 4.63 4.16 2vwbB1 ASP 393 HB2 -0.55 0.18 0.10 -0.04 2.71 2.40 2vwbB1 ASP 393 HB3 -0.11 -0.07 0.12 -0.04 2.70 2.60 2vwbB1 PHE 394 H -0.41 0.27 -0.66 -0.55 8.34 6.99 2vwbB1 PHE 394 HA -0.02 0.22 1.00 -0.75 4.62 5.06 2vwbB1 PHE 394 HB2 -0.02 0.02 -0.01 -0.04 3.15 3.10 2vwbB1 PHE 394 HB3 -0.03 -0.00 0.13 -0.04 3.06 3.12 2vwbB1 PHE 394 HD2 -0.01 0.05 -0.21 -0.04 7.28 7.07 2vwbB1 PHE 394 HE2 -0.00 -0.06 -0.09 -0.04 7.38 7.19 2vwbB1 PHE 394 HZ -0.01 -0.05 -0.06 -0.04 7.32 7.16 2vwbB1 GLY 395 H -0.00 0.49 -0.18 -0.55 8.43 8.19 2vwbB1 GLY 395 HA2 -0.01 -0.01 0.28 -0.51 4.01 3.76 2vwbB1 GLY 395 HA3 0.02 0.02 0.43 -0.51 4.01 3.97 2vwbB1 ILE 396 H -0.02 0.26 -0.00 -0.55 8.25 7.94 2vwbB1 ILE 396 HA -0.01 0.20 0.96 -0.75 4.18 4.57 2vwbB1 ILE 396 HB 0.03 0.24 0.01 -0.04 1.89 2.13 2vwbB1 ILE 396 HG12 0.06 -0.00 -0.12 -0.04 1.49 1.39 2vwbB1 ILE 396 HG13 0.12 0.07 -0.41 -0.04 1.21 0.95 2vwbB1 ILE 396 HG23 0.06 -0.01 -0.17 -0.04 0.93 0.77 2vwbB1 ILE 396 HD13 0.17 -0.04 -0.08 -0.04 0.88 0.89 2vwbB1 PRO 397 HA -0.19 0.01 0.47 -0.51 4.44 4.22 2vwbB1 PRO 397 HB2 -0.74 0.04 -0.01 -0.04 2.28 1.53 2vwbB1 PRO 397 HB3 -1.32 -0.07 -0.06 -0.04 2.02 0.53 2vwbB1 PRO 397 HG2 -0.32 -0.04 0.05 -0.04 2.03 1.68 2vwbB1 PRO 397 HG3 -0.29 -0.01 0.00 -0.04 2.03 1.70 2vwbB1 PRO 397 HD2 -0.10 0.15 0.30 -0.04 3.68 4.00 2vwbB1 PRO 397 HD3 -0.09 0.31 0.21 -0.04 3.65 4.04 2vwbB1 ALA 398 H 0.06 0.25 0.26 -0.55 8.40 8.43 2vwbB1 ALA 398 HA 0.19 0.20 0.64 -0.75 4.34 4.61 2vwbB1 ALA 398 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 2vwbB1 PRO 399 HA -0.02 -0.03 0.52 -0.51 4.44 4.39 2vwbB1 PRO 399 HB2 -0.01 -0.04 -0.07 -0.04 2.28 2.11 2vwbB1 PRO 399 HB3 -0.06 0.18 0.09 -0.04 2.02 2.19 2vwbB1 PRO 399 HG2 0.01 -0.00 0.03 -0.04 2.03 2.03 2vwbB1 PRO 399 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 2vwbB1 PRO 399 HD2 0.08 0.39 0.32 -0.04 3.68 4.43 2vwbB1 PRO 399 HD3 0.06 0.03 0.01 -0.04 3.65 3.70 2vwbB1 TYR 400 H -0.02 0.02 0.22 -0.55 8.29 7.96 2vwbB1 TYR 400 HA -0.21 0.21 0.58 -0.75 4.56 4.38 2vwbB1 TYR 400 HB2 -0.28 0.06 0.10 -0.04 3.06 2.89 2vwbB1 TYR 400 HB3 -0.65 -0.09 0.13 -0.04 2.98 2.33 2vwbB1 TYR 400 HD2 -0.87 -0.06 -0.37 -0.04 7.15 5.81 2vwbB1 TYR 400 HE2 -0.16 0.02 -0.12 -0.04 6.85 6.55 2vwbB1 ILE 401 H -0.72 0.22 0.10 -0.55 8.25 7.29 2vwbB1 ILE 401 HA -0.13 0.12 0.75 -0.75 4.18 4.17 2vwbB1 ILE 401 HB -0.30 -0.00 0.15 -0.04 1.89 1.69 2vwbB1 ILE 401 HG12 -0.22 0.03 -0.14 -0.04 1.49 1.12 2vwbB1 ILE 401 HG13 -0.18 0.15 -0.02 -0.04 1.21 1.11 2vwbB1 ILE 401 HG23 -0.08 -0.02 -0.19 -0.04 0.93 0.60 2vwbB1 ILE 401 HD13 -0.06 -0.02 -0.14 -0.04 0.88 0.61 2vwbB1 PHE 402 H 0.12 0.60 0.40 -0.55 8.34 8.90 2vwbB1 PHE 402 HA 0.32 0.08 0.54 -0.75 4.62 4.81 2vwbB1 PHE 402 HB2 0.02 0.09 0.00 -0.04 3.15 3.22 2vwbB1 PHE 402 HB3 0.04 -0.06 -0.05 -0.04 3.06 2.94 2vwbB1 PHE 402 HD2 0.21 0.01 -0.17 -0.04 7.28 7.29 2vwbB1 PHE 402 HE2 -0.15 -0.02 -0.09 -0.04 7.38 7.08 2vwbB1 PHE 402 HZ -0.88 -0.00 -0.04 -0.04 7.32 6.35 2vwbB1 ASP 403 H 0.09 0.42 0.17 -0.55 8.40 8.53 2vwbB1 ASP 403 HA 0.03 0.12 0.47 -0.75 4.63 4.49 2vwbB1 ASP 403 HB2 -0.03 0.17 -0.13 -0.04 2.71 2.68 2vwbB1 ASP 403 HB3 -0.05 -0.07 -0.07 -0.04 2.70 2.47 2vwbB1 VAL 404 H -0.01 0.26 0.06 -0.55 8.24 8.01 2vwbB1 VAL 404 HA -0.01 0.23 0.83 -0.75 4.13 4.42 2vwbB1 VAL 404 HB -0.03 0.06 -0.01 -0.04 2.12 2.10 2vwbB1 VAL 404 HG13 -0.03 -0.01 -0.02 -0.04 0.97 0.87 2vwbB1 VAL 404 HG23 -0.02 0.00 -0.18 -0.04 0.95 0.71 2vwbB1 ASP 405 H -0.01 0.71 0.11 -0.55 8.40 8.66 2vwbB1 ASP 405 HA -0.01 0.14 0.71 -0.75 4.63 4.72 2vwbB1 ASP 405 HB2 -0.01 0.04 -0.13 -0.04 2.71 2.57 2vwbB1 ASP 405 HB3 -0.01 -0.00 0.11 -0.04 2.70 2.75 2vwbB1 LEU 406 H -0.01 0.26 0.15 -0.55 8.37 8.22 2vwbB1 LEU 406 HA -0.01 0.11 0.17 -0.75 4.35 3.86 2vwbB1 LEU 406 HB2 -0.01 0.00 0.17 -0.04 1.64 1.76 2vwbB1 LEU 406 HB3 -0.01 0.05 0.01 -0.04 1.64 1.64 2vwbB1 LEU 406 HG -0.02 0.01 -0.06 -0.04 1.64 1.53 2vwbB1 LEU 406 HD13 -0.02 0.01 -0.00 -0.04 0.93 0.88 2vwbB1 LEU 406 HD23 -0.01 -0.01 0.04 -0.04 0.89 0.86 2vwbB1 ASP 407 H -0.01 0.09 0.01 -0.55 8.40 7.94 2vwbB1 ASP 407 HA -0.01 0.11 0.39 -0.75 4.63 4.37 2vwbB1 ASP 407 HB2 -0.01 0.05 0.12 -0.04 2.71 2.82 2vwbB1 ASP 407 HB3 -0.01 -0.00 0.10 -0.04 2.70 2.74 2vwbB1 ASN 408 H -0.01 0.12 -0.66 -0.55 8.53 7.44 2vwbB1 ASN 408 HA -0.01 0.24 0.95 -0.75 4.76 5.18 2vwbB1 ASN 408 HB2 -0.01 -0.07 0.00 -0.04 2.88 2.76 2vwbB1 ASN 408 HB3 -0.01 -0.00 0.02 -0.04 2.79 2.76 2vwbB1 ASN 408 HD21 -0.01 0.01 -0.08 -0.04 7.03 6.91 2vwbB1 ASN 408 HD22 -0.01 -0.05 -0.09 -0.04 7.74 7.55 2vwbB1 LYS 409 H -0.01 0.40 0.13 -0.55 8.42 8.38 2vwbB1 LYS 409 HA -0.01 0.00 0.35 -0.75 4.32 3.90 2vwbB1 LYS 409 HB2 -0.02 0.19 -0.25 -0.04 1.87 1.75 2vwbB1 LYS 409 HB3 -0.02 -0.12 0.27 -0.04 1.79 1.88 2vwbB1 LYS 409 HG2 -0.03 -0.04 -0.13 -0.04 1.46 1.22 2vwbB1 LYS 409 HG3 -0.02 0.04 -0.11 -0.04 1.46 1.33 2vwbB1 LYS 409 HD2 -0.02 -0.11 -0.52 -0.04 1.69 1.00 2vwbB1 LYS 409 HD3 -0.03 0.02 -0.20 -0.04 1.68 1.43 2vwbB1 LYS 409 HE2 -0.03 -0.05 -0.06 -0.04 2.99 2.81 2vwbB1 LYS 409 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 2vwbB1 ARG 410 H -0.01 0.15 -0.10 -0.55 8.46 7.95 2vwbB1 ARG 410 HA -0.00 0.49 1.00 -0.75 4.34 5.08 2vwbB1 ARG 410 HB2 -0.01 -0.12 -0.05 -0.04 1.90 1.68 2vwbB1 ARG 410 HB3 -0.01 -0.04 -0.17 -0.04 1.80 1.55 2vwbB1 ARG 410 HG2 -0.00 0.02 -0.21 -0.04 1.67 1.43 2vwbB1 ARG 410 HG3 -0.01 0.18 -0.24 -0.04 1.67 1.57 2vwbB1 ARG 410 HD2 -0.01 -0.07 -0.13 -0.04 3.22 2.97 2vwbB1 ARG 410 HD3 -0.01 -0.00 -0.12 -0.04 3.22 3.05 2vwbB1 ILE 411 H 0.01 0.53 0.36 -0.55 8.25 8.59 2vwbB1 ILE 411 HA 0.00 0.15 0.76 -0.75 4.18 4.33 2vwbB1 ILE 411 HB 0.01 -0.05 0.10 -0.04 1.89 1.92 2vwbB1 ILE 411 HG12 -0.01 -0.01 0.08 -0.04 1.49 1.51 2vwbB1 ILE 411 HG13 -0.00 -0.01 -0.37 -0.04 1.21 0.79 2vwbB1 ILE 411 HG23 0.00 0.00 -0.22 -0.04 0.93 0.68 2vwbB1 ILE 411 HD13 0.01 0.04 -0.05 -0.04 0.88 0.83 2vwbB1 MET 412 H 0.02 0.82 0.27 -0.55 8.47 9.03 2vwbB1 MET 412 HA 0.06 0.41 1.18 -0.75 4.52 5.41 2vwbB1 MET 412 HB2 -0.03 -0.03 -0.06 -0.04 2.15 2.00 2vwbB1 MET 412 HB3 0.00 -0.11 0.13 -0.04 2.03 2.01 2vwbB1 MET 412 HG2 0.14 -0.01 -0.29 -0.04 2.63 2.42 2vwbB1 MET 412 HG3 0.02 0.08 -0.17 -0.04 2.56 2.46 2vwbB1 MET 412 HE3 -0.10 -0.00 -0.16 -0.04 2.10 1.79 2vwbB1 MET 413 H 0.11 0.61 0.26 -0.55 8.47 8.91 2vwbB1 MET 413 HA 0.11 0.27 1.08 -0.75 4.52 5.23 2vwbB1 MET 413 HB2 0.02 0.02 -0.10 -0.04 2.15 2.04 2vwbB1 MET 413 HB3 0.00 -0.03 -0.19 -0.04 2.03 1.76 2vwbB1 MET 413 HG2 0.04 -0.06 -0.16 -0.04 2.63 2.41 2vwbB1 MET 413 HG3 0.06 -0.02 -0.10 -0.04 2.56 2.47 2vwbB1 MET 413 HE3 0.03 -0.01 -0.05 -0.04 2.10 2.03 2vwbB1 SER 414 H 0.05 0.33 0.24 -0.55 8.46 8.53 2vwbB1 SER 414 HA 0.25 0.13 0.59 -0.75 4.49 4.70 2vwbB1 SER 414 HB2 -0.04 -0.06 0.08 -0.04 3.95 3.89 2vwbB1 SER 414 HB3 0.01 0.14 0.06 -0.04 3.93 4.09 2vwbB1 TYR 415 H 0.23 0.46 0.33 -0.55 8.29 8.76 2vwbB1 TYR 415 HA 0.00 0.09 0.65 -0.75 4.56 4.55 2vwbB1 TYR 415 HB2 0.04 -0.03 -0.23 -0.04 3.06 2.80 2vwbB1 TYR 415 HB3 0.03 -0.01 -0.25 -0.04 2.98 2.72 2vwbB1 TYR 415 HD2 0.01 -0.03 -0.21 -0.04 7.15 6.88 2vwbB1 TYR 415 HE2 0.01 -0.03 -0.10 -0.04 6.85 6.69 2vwbB1 ILE 416 H -0.40 0.21 -0.02 -0.55 8.25 7.50 2vwbB1 ILE 416 HA -0.30 0.09 0.56 -0.75 4.18 3.78 2vwbB1 ILE 416 HB -0.32 -0.02 -0.00 -0.04 1.89 1.51 2vwbB1 ILE 416 HG12 -0.25 0.07 -0.06 -0.04 1.49 1.22 2vwbB1 ILE 416 HG13 -0.32 0.01 -0.14 -0.04 1.21 0.72 2vwbB1 ILE 416 HG23 -0.56 0.01 -0.33 -0.04 0.93 0.02 2vwbB1 ILE 416 HD13 -0.61 -0.02 -0.22 -0.04 0.88 -0.01 2vwbB1 ASN 417 H -0.08 0.18 0.08 -0.55 8.53 8.17 2vwbB1 ASN 417 HA -0.07 0.11 0.64 -0.75 4.76 4.68 2vwbB1 ASN 417 HB2 0.29 0.01 0.01 -0.04 2.88 3.15 2vwbB1 ASN 417 HB3 0.09 -0.02 0.11 -0.04 2.79 2.93 2vwbB1 ASN 417 HD21 0.09 -0.01 -0.07 -0.04 7.03 7.00 2vwbB1 ASN 417 HD22 0.08 -0.01 -0.12 -0.04 7.74 7.65 2vwbB1 GLY 418 H -0.00 0.33 0.21 -0.55 8.43 8.43 2vwbB1 GLY 418 HA2 0.06 -0.02 0.45 -0.51 4.01 3.99 2vwbB1 GLY 418 HA3 0.03 0.31 0.27 -0.51 4.01 4.11 2vwbB1 LYS 419 H 0.14 0.23 0.20 -0.55 8.42 8.44 2vwbB1 LYS 419 HA 0.07 0.10 0.78 -0.75 4.32 4.51 2vwbB1 LYS 419 HB2 0.08 0.03 0.02 -0.04 1.87 1.96 2vwbB1 LYS 419 HB3 0.08 0.01 0.08 -0.04 1.79 1.91 2vwbB1 LYS 419 HG2 0.15 0.02 0.19 -0.04 1.46 1.78 2vwbB1 LYS 419 HG3 0.11 -0.01 0.02 -0.04 1.46 1.54 2vwbB1 LYS 419 HD2 0.06 0.02 -0.01 -0.04 1.69 1.72 2vwbB1 LYS 419 HD3 0.08 -0.00 0.02 -0.04 1.68 1.73 2vwbB1 LYS 419 HE2 0.08 0.00 0.01 -0.04 2.99 3.04 2vwbB1 LYS 419 HE3 0.13 0.03 0.02 -0.04 2.99 3.12 2vwbB1 LEU 420 H 0.08 0.11 0.20 -0.55 8.37 8.22 2vwbB1 LEU 420 HA 0.13 0.13 0.59 -0.75 4.35 4.44 2vwbB1 LEU 420 HB2 0.12 0.02 0.27 -0.04 1.64 2.01 2vwbB1 LEU 420 HB3 0.07 0.09 0.15 -0.04 1.64 1.91 2vwbB1 LEU 420 HG 0.07 0.03 0.13 -0.04 1.64 1.83 2vwbB1 LEU 420 HD13 0.10 -0.07 -0.03 -0.04 0.93 0.88 2vwbB1 LEU 420 HD23 0.08 0.01 0.09 -0.04 0.89 1.03 2vwbB1 ALA 421 H 0.17 0.53 0.26 -0.55 8.40 8.81 2vwbB1 ALA 421 HA 0.10 0.04 0.26 -0.75 4.34 3.98 2vwbB1 ALA 421 HB3 0.10 0.05 0.09 -0.04 1.41 1.61 2vwbB1 LYS 422 H 0.14 0.26 -0.09 -0.55 8.42 8.18 2vwbB1 LYS 422 HA 0.27 0.01 0.30 -0.75 4.32 4.15 2vwbB1 LYS 422 HB2 0.20 -0.11 -0.16 -0.04 1.87 1.76 2vwbB1 LYS 422 HB3 0.13 0.00 -0.01 -0.04 1.79 1.87 2vwbB1 LYS 422 HG2 0.08 0.04 -0.27 -0.04 1.46 1.27 2vwbB1 LYS 422 HG3 0.16 0.03 0.02 -0.04 1.46 1.62 2vwbB1 LYS 422 HD2 0.12 -0.05 -0.02 -0.04 1.69 1.70 2vwbB1 LYS 422 HD3 0.09 0.00 -0.03 -0.04 1.68 1.70 2vwbB1 LYS 422 HE2 0.03 0.01 -0.02 -0.04 2.99 2.96 2vwbB1 LYS 422 HE3 -0.03 0.04 0.01 -0.04 2.99 2.96 2vwbB1 ASP 423 H 0.10 0.34 -0.47 -0.55 8.40 7.83 2vwbB1 ASP 423 HA 0.07 0.16 0.45 -0.75 4.63 4.55 2vwbB1 ASP 423 HB2 0.07 0.07 0.04 -0.04 2.71 2.84 2vwbB1 ASP 423 HB3 0.05 0.00 0.09 -0.04 2.70 2.80 2vwbB1 VAL 424 H 0.07 0.32 -0.17 -0.55 8.24 7.91 2vwbB1 VAL 424 HA 0.03 0.21 1.07 -0.75 4.13 4.69 2vwbB1 VAL 424 HB -0.04 -0.06 0.08 -0.04 2.12 2.07 2vwbB1 VAL 424 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.83 2vwbB1 VAL 424 HG23 0.03 0.04 -0.09 -0.04 0.95 0.89 2vwbB1 ILE 425 H 0.06 0.32 0.03 -0.55 8.25 8.10 2vwbB1 ILE 425 HA -0.02 0.22 0.34 -0.75 4.18 3.97 2vwbB1 ILE 425 HB -0.01 0.14 0.09 -0.04 1.89 2.07 2vwbB1 ILE 425 HG12 -0.04 0.04 -0.05 -0.04 1.49 1.40 2vwbB1 ILE 425 HG13 -0.03 -0.19 0.02 -0.04 1.21 0.97 2vwbB1 ILE 425 HG23 -0.05 0.02 -0.06 -0.04 0.93 0.79 2vwbB1 ILE 425 HD13 -0.09 -0.01 -0.07 -0.04 0.88 0.67 2vwbB1 GLU 426 H 0.10 0.10 -0.15 -0.55 8.60 8.11 2vwbB1 GLU 426 HA 0.06 0.04 0.33 -0.75 4.29 3.97 2vwbB1 GLU 426 HB2 0.12 0.03 0.06 -0.04 2.09 2.26 2vwbB1 GLU 426 HB3 0.05 0.01 -0.05 -0.04 1.99 1.95 2vwbB1 GLU 426 HG2 0.05 0.01 -0.05 -0.04 2.34 2.31 2vwbB1 GLU 426 HG3 0.10 -0.01 0.03 -0.04 2.34 2.42 2vwbB1 ASP 427 H 0.02 0.03 -0.33 -0.55 8.40 7.58 2vwbB1 ASP 427 HA 0.00 0.07 0.53 -0.75 4.63 4.48 2vwbB1 ASP 427 HB2 -0.00 -0.06 0.19 -0.04 2.71 2.80 2vwbB1 ASP 427 HB3 -0.00 -0.01 0.07 -0.04 2.70 2.72 2vwbB1 ASN 428 H -0.02 0.14 0.09 -0.55 8.53 8.19 2vwbB1 ASN 428 HA -0.05 -0.06 0.50 -0.75 4.76 4.40 2vwbB1 ASN 428 HB2 -0.07 -0.01 0.15 -0.04 2.88 2.91 2vwbB1 ASN 428 HB3 -0.08 0.18 0.20 -0.04 2.79 3.05 2vwbB1 ASN 428 HD21 -0.33 0.01 -0.07 -0.04 7.03 6.60 2vwbB1 ASN 428 HD22 -0.25 0.05 -0.01 -0.04 7.74 7.49 2vwbB1 LEU 429 H -0.04 0.15 0.31 -0.55 8.37 8.24 2vwbB1 LEU 429 HA -0.02 0.30 0.39 -0.75 4.35 4.27 2vwbB1 LEU 429 HB2 -0.02 0.13 0.21 -0.04 1.64 1.91 2vwbB1 LEU 429 HB3 -0.03 -0.07 0.02 -0.04 1.64 1.51 2vwbB1 LEU 429 HG -0.01 -0.09 0.07 -0.04 1.64 1.56 2vwbB1 LEU 429 HD13 -0.00 0.07 -0.00 -0.04 0.93 0.95 2vwbB1 LEU 429 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.82 2vwbB1 ASP 430 H -0.06 0.10 -0.17 -0.55 8.40 7.72 2vwbB1 ASP 430 HA -0.04 0.07 0.34 -0.75 4.63 4.24 2vwbB1 ASP 430 HB2 -0.08 0.02 0.08 -0.04 2.71 2.69 2vwbB1 ASP 430 HB3 -0.10 0.03 -0.03 -0.04 2.70 2.56 2vwbB1 ILE 431 H -0.05 0.33 -0.66 -0.55 8.25 7.32 2vwbB1 ILE 431 HA -0.01 0.09 0.38 -0.75 4.18 3.88 2vwbB1 ILE 431 HB -0.05 0.19 0.02 -0.04 1.89 2.01 2vwbB1 ILE 431 HG12 -0.10 -0.01 -0.11 -0.04 1.49 1.22 2vwbB1 ILE 431 HG13 -0.22 -0.07 -0.19 -0.04 1.21 0.69 2vwbB1 ILE 431 HG23 -0.00 -0.01 -0.18 -0.04 0.93 0.70 2vwbB1 ILE 431 HD13 -0.18 0.06 -0.13 -0.04 0.88 0.59 2vwbB1 ALA 432 H -0.00 0.31 -0.05 -0.55 8.40 8.11 2vwbB1 ALA 432 HA 0.04 0.00 0.46 -0.75 4.34 4.08 2vwbB1 ALA 432 HB3 0.04 0.08 0.14 -0.04 1.41 1.62 2vwbB1 TYR 433 H 0.12 0.29 -0.29 -0.55 8.29 7.87 2vwbB1 TYR 433 HA -0.11 0.17 0.46 -0.75 4.56 4.33 2vwbB1 TYR 433 HB2 -0.08 -0.01 0.07 -0.04 3.06 3.00 2vwbB1 TYR 433 HB3 -0.06 0.12 0.08 -0.04 2.98 3.08 2vwbB1 TYR 433 HD2 -0.09 0.03 -0.17 -0.04 7.15 6.88 2vwbB1 TYR 433 HE2 -0.09 0.04 -0.11 -0.04 6.85 6.64 2vwbB1 LYS 434 H 0.09 0.31 -0.40 -0.55 8.42 7.87 2vwbB1 LYS 434 HA 0.03 0.05 0.49 -0.75 4.32 4.14 2vwbB1 LYS 434 HB2 0.07 0.06 0.21 -0.04 1.87 2.17 2vwbB1 LYS 434 HB3 0.11 -0.07 0.05 -0.04 1.79 1.83 2vwbB1 LYS 434 HG2 0.17 -0.02 0.01 -0.04 1.46 1.59 2vwbB1 LYS 434 HG3 0.12 0.17 0.01 -0.04 1.46 1.72 2vwbB1 LYS 434 HD2 0.26 -0.05 -0.06 -0.04 1.69 1.81 2vwbB1 LYS 434 HD3 0.16 -0.03 0.04 -0.04 1.68 1.81 2vwbB1 LYS 434 HE2 0.13 -0.03 -0.06 -0.04 2.99 2.98 2vwbB1 LYS 434 HE3 0.23 0.03 0.00 -0.04 2.99 3.21 2vwbB1 ILE 435 H -0.06 0.51 -0.07 -0.55 8.25 8.08 2vwbB1 ILE 435 HA -0.23 0.06 0.59 -0.75 4.18 3.84 2vwbB1 ILE 435 HB -0.12 0.10 0.14 -0.04 1.89 1.96 2vwbB1 ILE 435 HG12 -1.01 -0.03 -0.04 -0.04 1.49 0.38 2vwbB1 ILE 435 HG13 -0.24 0.19 -0.04 -0.04 1.21 1.08 2vwbB1 ILE 435 HG23 -0.91 -0.02 -0.13 -0.04 0.93 -0.16 2vwbB1 ILE 435 HD13 -0.33 -0.02 -0.07 -0.04 0.88 0.41 2vwbB1 GLY 436 H -0.08 0.58 -0.05 -0.55 8.43 8.33 2vwbB1 GLY 436 HA2 -0.72 -0.07 0.35 -0.51 4.01 3.06 2vwbB1 GLY 436 HA3 -0.55 0.12 0.44 -0.51 4.01 3.51 2vwbB1 GLU 437 H -0.31 0.53 -0.20 -0.55 8.60 8.07 2vwbB1 GLU 437 HA -0.23 0.08 0.34 -0.75 4.29 3.72 2vwbB1 GLU 437 HB2 -0.10 0.10 0.18 -0.04 2.09 2.23 2vwbB1 GLU 437 HB3 -0.08 0.04 0.01 -0.04 1.99 1.92 2vwbB1 GLU 437 HG2 -0.20 0.02 0.04 -0.04 2.34 2.16 2vwbB1 GLU 437 HG3 -0.51 0.05 0.10 -0.04 2.34 1.94 2vwbB1 ILE 438 H -0.03 0.41 -0.09 -0.55 8.25 7.99 2vwbB1 ILE 438 HA 0.03 0.06 0.39 -0.75 4.18 3.90 2vwbB1 ILE 438 HB 0.17 0.07 0.20 -0.04 1.89 2.29 2vwbB1 ILE 438 HG12 0.09 -0.00 0.06 -0.04 1.49 1.60 2vwbB1 ILE 438 HG13 0.06 0.01 0.12 -0.04 1.21 1.36 2vwbB1 ILE 438 HG23 0.18 -0.03 -0.11 -0.04 0.93 0.93 2vwbB1 ILE 438 HD13 0.23 0.05 -0.08 -0.04 0.88 1.04 2vwbB1 VAL 439 H -0.04 0.61 -0.13 -0.55 8.24 8.14 2vwbB1 VAL 439 HA -0.11 -0.03 0.27 -0.75 4.13 3.51 2vwbB1 VAL 439 HB 0.01 0.03 0.04 -0.04 2.12 2.16 2vwbB1 VAL 439 HG13 -0.23 -0.03 -0.03 -0.04 0.97 0.64 2vwbB1 VAL 439 HG23 -0.04 0.06 -0.05 -0.04 0.95 0.87 2vwbB1 GLY 440 H -0.08 0.81 -0.01 -0.55 8.43 8.60 2vwbB1 GLY 440 HA2 -0.52 -0.12 0.52 -0.51 4.01 3.38 2vwbB1 GLY 440 HA3 -0.30 0.13 0.35 -0.51 4.01 3.68 2vwbB1 LYS 441 H -0.13 0.77 -0.06 -0.55 8.42 8.45 2vwbB1 LYS 441 HA -0.16 -0.04 0.29 -0.75 4.32 3.67 2vwbB1 LYS 441 HB2 -0.02 0.13 0.12 -0.04 1.87 2.06 2vwbB1 LYS 441 HB3 0.05 -0.02 -0.06 -0.04 1.79 1.72 2vwbB1 LYS 441 HG2 0.00 0.03 0.07 -0.04 1.46 1.52 2vwbB1 LYS 441 HG3 -0.06 -0.10 0.03 -0.04 1.46 1.29 2vwbB1 LYS 441 HD2 -0.02 -0.09 -0.12 -0.04 1.69 1.41 2vwbB1 LYS 441 HD3 0.03 0.11 -0.09 -0.04 1.68 1.69 2vwbB1 LYS 441 HE2 0.01 0.00 0.04 -0.04 2.99 3.00 2vwbB1 LYS 441 HE3 -0.02 -0.10 0.01 -0.04 2.99 2.84 2vwbB1 LEU 442 H -0.05 0.60 -0.11 -0.55 8.37 8.26 2vwbB1 LEU 442 HA 0.08 0.01 0.54 -0.75 4.35 4.22 2vwbB1 LEU 442 HB2 -0.11 0.07 0.26 -0.04 1.64 1.82 2vwbB1 LEU 442 HB3 0.15 0.17 0.08 -0.04 1.64 2.00 2vwbB1 LEU 442 HG 0.12 0.18 -0.06 -0.04 1.64 1.84 2vwbB1 LEU 442 HD13 0.17 -0.06 -0.07 -0.04 0.93 0.93 2vwbB1 LEU 442 HD23 0.36 -0.01 -0.08 -0.04 0.89 1.12 2vwbB1 HIS 443 H -0.23 0.65 0.14 -0.55 8.41 8.42 2vwbB1 HIS 443 HA -0.09 -0.03 0.18 -0.75 4.63 3.95 2vwbB1 HIS 443 HB2 -0.23 0.10 0.16 -0.04 3.26 3.26 2vwbB1 HIS 443 HB3 -0.05 -0.11 0.04 -0.04 3.20 3.03 2vwbB1 HIS 443 HD2 0.05 0.28 0.03 -0.04 6.97 7.28 2vwbB1 HIS 443 HE1 0.14 -0.12 0.08 -0.04 7.75 7.80 2vwbB1 LYS 444 H -0.54 0.70 -0.26 -0.55 8.42 7.77 2vwbB1 LYS 444 HA -0.84 -0.12 0.46 -0.75 4.32 3.07 2vwbB1 LYS 444 HB2 -0.52 0.03 0.02 -0.04 1.87 1.36 2vwbB1 LYS 444 HB3 -0.33 0.23 0.03 -0.04 1.79 1.69 2vwbB1 LYS 444 HG2 -0.13 -0.02 0.00 -0.04 1.46 1.28 2vwbB1 LYS 444 HG3 0.05 -0.18 0.13 -0.04 1.46 1.41 2vwbB1 LYS 444 HD2 -0.09 0.12 -0.04 -0.04 1.69 1.64 2vwbB1 LYS 444 HD3 -0.12 0.04 0.01 -0.04 1.68 1.57 2vwbB1 LYS 444 HE2 0.03 -0.04 0.14 -0.04 2.99 3.08 2vwbB1 LYS 444 HE3 -0.02 0.01 0.08 -0.04 2.99 3.02 2vwbB1 ASN 445 H -0.31 0.87 -0.18 -0.55 8.53 8.36 2vwbB1 ASN 445 HA -0.24 0.12 0.91 -0.75 4.76 4.80 2vwbB1 ASN 445 HB2 -0.84 0.11 0.15 -0.04 2.88 2.26 2vwbB1 ASN 445 HB3 -0.60 -0.11 0.18 -0.04 2.79 2.22 2vwbB1 ASN 445 HD21 -0.52 -0.07 -0.02 -0.04 7.03 6.37 2vwbB1 ASN 445 HD22 -0.64 0.59 0.12 -0.04 7.74 7.78 2vwbB1 ASP 446 H -0.11 0.63 -0.31 -0.55 8.40 8.06 2vwbB1 ASP 446 HA -0.00 0.14 0.27 -0.75 4.63 4.29 2vwbB1 ASP 446 HB2 0.01 0.13 -0.18 -0.04 2.71 2.62 2vwbB1 ASP 446 HB3 0.02 -0.29 -0.32 -0.04 2.70 2.07 2vwbB1 VAL 447 H 0.04 0.34 -0.48 -0.55 8.24 7.59 2vwbB1 VAL 447 HA 0.10 0.18 0.95 -0.75 4.13 4.61 2vwbB1 VAL 447 HB 0.18 -0.03 -0.02 -0.04 2.12 2.21 2vwbB1 VAL 447 HG13 0.09 -0.03 -0.30 -0.04 0.97 0.68 2vwbB1 VAL 447 HG23 0.23 0.05 -0.18 -0.04 0.95 1.00 2vwbB1 ILE 448 H 0.08 0.93 0.27 -0.55 8.25 8.98 2vwbB1 ILE 448 HA 0.24 0.09 0.76 -0.75 4.18 4.51 2vwbB1 ILE 448 HB 0.05 0.08 0.02 -0.04 1.89 2.00 2vwbB1 ILE 448 HG12 -0.01 -0.10 -0.34 -0.04 1.49 1.00 2vwbB1 ILE 448 HG13 -0.06 0.02 -0.24 -0.04 1.21 0.89 2vwbB1 ILE 448 HG23 0.08 -0.02 -0.31 -0.04 0.93 0.63 2vwbB1 ILE 448 HD13 -0.00 -0.04 -0.40 -0.04 0.88 0.40 2vwbB1 HIS 449 H 0.28 0.21 0.07 -0.55 8.41 8.42 2vwbB1 HIS 449 HA -0.01 0.09 0.64 -0.75 4.63 4.60 2vwbB1 HIS 449 HB2 -0.43 0.13 0.01 -0.04 3.26 2.92 2vwbB1 HIS 449 HB3 -0.10 -0.01 0.10 -0.04 3.20 3.14 2vwbB1 HIS 449 HD2 -1.30 0.11 -0.01 -0.04 6.97 5.73 2vwbB1 HIS 449 HE1 -0.13 0.15 -0.28 -0.04 7.75 7.44 2vwbB1 ASN 450 H -0.09 0.14 -0.19 -0.55 8.53 7.85 2vwbB1 ASN 450 HA 0.12 0.26 0.70 -0.75 4.76 5.09 2vwbB1 ASN 450 HB2 0.03 0.16 0.03 -0.04 2.88 3.05 2vwbB1 ASN 450 HB3 0.05 0.07 0.23 -0.04 2.79 3.10 2vwbB1 ASN 450 HD21 0.04 -0.08 -0.12 -0.04 7.03 6.82 2vwbB1 ASN 450 HD22 0.03 0.29 -0.08 -0.04 7.74 7.95 2vwbB1 ASP 451 H 0.73 0.08 -0.65 -0.55 8.40 8.01 2vwbB1 ASP 451 HA 0.12 0.11 0.61 -0.75 4.63 4.71 2vwbB1 ASP 451 HB2 0.11 0.10 -0.44 -0.04 2.71 2.43 2vwbB1 ASP 451 HB3 0.26 -0.07 -0.11 -0.04 2.70 2.73 2vwbB1 LEU 452 H -0.01 0.18 -0.08 -0.55 8.37 7.91 2vwbB1 LEU 452 HA -0.29 0.04 0.52 -0.75 4.35 3.86 2vwbB1 LEU 452 HB2 -0.01 -0.00 0.06 -0.04 1.64 1.64 2vwbB1 LEU 452 HB3 -0.26 0.06 -0.05 -0.04 1.64 1.35 2vwbB1 LEU 452 HG -0.22 -0.04 -0.01 -0.04 1.64 1.33 2vwbB1 LEU 452 HD13 -0.08 0.01 -0.06 -0.04 0.93 0.76 2vwbB1 LEU 452 HD23 -0.41 0.02 -0.04 -0.04 0.89 0.41 2vwbB1 THR 453 H 0.14 0.13 0.18 -0.55 8.28 8.18 2vwbB1 THR 453 HA 0.26 0.27 0.71 -0.75 4.39 4.88 2vwbB1 THR 453 HB 0.12 -0.09 0.17 -0.04 4.32 4.48 2vwbB1 THR 453 HG23 0.09 0.09 -0.25 -0.04 1.22 1.11 2vwbB1 THR 454 H 0.14 0.22 0.10 -0.55 8.28 8.19 2vwbB1 THR 454 HA 0.15 0.24 0.82 -0.75 4.39 4.84 2vwbB1 THR 454 HB 0.04 -0.05 -0.09 -0.04 4.32 4.18 2vwbB1 THR 454 HG23 -0.19 0.02 -0.14 -0.04 1.22 0.86 2vwbB1 SER 455 H 0.17 0.09 0.01 -0.55 8.46 8.18 2vwbB1 SER 455 HA 0.15 0.11 0.87 -0.75 4.49 4.87 2vwbB1 SER 455 HB2 0.11 0.09 0.18 -0.04 3.95 4.29 2vwbB1 SER 455 HB3 0.13 0.03 0.07 -0.04 3.93 4.12 2vwbB1 ASN 456 H 0.26 0.05 -0.48 -0.55 8.53 7.81 2vwbB1 ASN 456 HA 0.04 0.33 0.82 -0.75 4.76 5.20 2vwbB1 ASN 456 HB2 -0.10 -0.13 0.20 -0.04 2.88 2.81 2vwbB1 ASN 456 HB3 0.03 0.09 -0.04 -0.04 2.79 2.83 2vwbB1 ASN 456 HD21 0.03 0.49 0.14 -0.04 7.03 7.65 2vwbB1 ASN 456 HD22 0.09 -0.03 -0.04 -0.04 7.74 7.72 2vwbB1 PHE 457 H 0.30 0.19 -0.12 -0.55 8.34 8.15 2vwbB1 PHE 457 HA 0.06 0.50 0.89 -0.75 4.62 5.32 2vwbB1 PHE 457 HB2 0.05 -0.14 0.04 -0.04 3.15 3.07 2vwbB1 PHE 457 HB3 0.07 0.04 -0.03 -0.04 3.06 3.10 2vwbB1 PHE 457 HD2 -0.00 -0.12 -0.29 -0.04 7.28 6.83 2vwbB1 PHE 457 HE2 -0.15 -0.01 -0.01 -0.04 7.38 7.17 2vwbB1 PHE 457 HZ -0.28 -0.04 -0.04 -0.04 7.32 6.92 2vwbB1 ILE 458 H 0.22 0.62 0.22 -0.55 8.25 8.76 2vwbB1 ILE 458 HA 0.16 0.05 0.70 -0.75 4.18 4.33 2vwbB1 ILE 458 HB 0.02 -0.03 -0.12 -0.04 1.89 1.71 2vwbB1 ILE 458 HG12 0.04 -0.04 -0.13 -0.04 1.49 1.32 2vwbB1 ILE 458 HG13 0.03 -0.10 -0.57 -0.04 1.21 0.53 2vwbB1 ILE 458 HG23 -0.01 0.05 -0.61 -0.04 0.93 0.32 2vwbB1 ILE 458 HD13 -0.12 0.04 -0.09 -0.04 0.88 0.66 2vwbB1 PHE 459 H 0.27 0.53 0.04 -0.55 8.34 8.62 2vwbB1 PHE 459 HA 0.15 0.28 0.84 -0.75 4.62 5.14 2vwbB1 PHE 459 HB2 0.08 -0.10 -0.07 -0.04 3.15 3.03 2vwbB1 PHE 459 HB3 0.07 0.02 0.08 -0.04 3.06 3.19 2vwbB1 PHE 459 HD2 0.06 -0.08 -0.28 -0.04 7.28 6.95 2vwbB1 PHE 459 HE2 0.04 -0.03 -0.13 -0.04 7.38 7.22 2vwbB1 PHE 459 HZ 0.03 0.03 -0.13 -0.04 7.32 7.21 2vwbB1 ASP 460 H -0.26 0.66 0.17 -0.55 8.40 8.41 2vwbB1 ASP 460 HA -0.07 0.19 0.77 -0.75 4.63 4.77 2vwbB1 ASP 460 HB2 -0.07 0.04 -0.11 -0.04 2.71 2.53 2vwbB1 ASP 460 HB3 0.12 -0.24 0.22 -0.04 2.70 2.76 2vwbB1 LYS 461 H -0.06 0.11 0.17 -0.55 8.42 8.08 2vwbB1 LYS 461 HA -0.17 0.19 0.87 -0.75 4.32 4.46 2vwbB1 LYS 461 HB2 -0.03 -0.02 0.11 -0.04 1.87 1.89 2vwbB1 LYS 461 HB3 -0.04 0.02 0.08 -0.04 1.79 1.81 2vwbB1 LYS 461 HG2 0.00 0.02 0.05 -0.04 1.46 1.49 2vwbB1 LYS 461 HG3 -0.02 -0.00 -0.06 -0.04 1.46 1.34 2vwbB1 LYS 461 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2vwbB1 LYS 461 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 2vwbB1 LYS 461 HE2 0.04 -0.02 0.04 -0.04 2.99 3.01 2vwbB1 LYS 461 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 2vwbB1 ASP 462 H -0.24 -0.01 0.09 -0.55 8.40 7.68 2vwbB1 ASP 462 HA -0.21 0.21 0.61 -0.75 4.63 4.49 2vwbB1 ASP 462 HB2 -0.32 -0.00 -0.05 -0.04 2.71 2.30 2vwbB1 ASP 462 HB3 -0.13 -0.02 0.16 -0.04 2.70 2.67 2vwbB1 LEU 463 H 0.01 0.21 0.12 -0.55 8.37 8.16 2vwbB1 LEU 463 HA 0.23 0.16 0.70 -0.75 4.35 4.69 2vwbB1 LEU 463 HB2 0.28 -0.05 -0.03 -0.04 1.64 1.79 2vwbB1 LEU 463 HB3 0.14 0.08 0.08 -0.04 1.64 1.90 2vwbB1 LEU 463 HG 0.40 0.07 -0.32 -0.04 1.64 1.75 2vwbB1 LEU 463 HD13 0.32 -0.01 -0.30 -0.04 0.93 0.90 2vwbB1 LEU 463 HD23 0.05 0.02 -0.29 -0.04 0.89 0.62 2vwbB1 TYR 464 H 0.31 0.72 0.29 -0.55 8.29 9.06 2vwbB1 TYR 464 HA 0.02 0.37 0.85 -0.75 4.56 5.05 2vwbB1 TYR 464 HB2 -0.01 -0.04 0.03 -0.04 3.06 3.00 2vwbB1 TYR 464 HB3 -0.03 0.11 -0.20 -0.04 2.98 2.82 2vwbB1 TYR 464 HD2 -0.05 0.11 -0.35 -0.04 7.15 6.82 2vwbB1 TYR 464 HE2 -0.08 -0.08 -0.10 -0.04 6.85 6.55 2vwbB1 ILE 465 H 0.03 0.56 0.26 -0.55 8.25 8.55 2vwbB1 ILE 465 HA -0.59 0.18 0.93 -0.75 4.18 3.95 2vwbB1 ILE 465 HB -0.24 -0.03 0.09 -0.04 1.89 1.67 2vwbB1 ILE 465 HG12 -0.18 0.05 -0.04 -0.04 1.49 1.27 2vwbB1 ILE 465 HG13 -0.66 0.00 0.19 -0.04 1.21 0.70 2vwbB1 ILE 465 HG23 0.09 0.06 0.02 -0.04 0.93 1.07 2vwbB1 ILE 465 HD13 -0.36 -0.03 -0.02 -0.04 0.88 0.43 2vwbB1 ILE 466 H -0.23 0.24 0.20 -0.55 8.25 7.91 2vwbB1 ILE 466 HA 0.00 0.28 0.95 -0.75 4.18 4.65 2vwbB1 ILE 466 HB -0.03 0.02 -0.05 -0.04 1.89 1.79 2vwbB1 ILE 466 HG12 -0.01 -0.01 -0.17 -0.04 1.49 1.26 2vwbB1 ILE 466 HG13 -0.03 0.00 -0.13 -0.04 1.21 1.01 2vwbB1 ILE 466 HG23 -0.02 0.03 -0.52 -0.04 0.93 0.37 2vwbB1 ILE 466 HD13 -0.01 -0.02 -0.17 -0.04 0.88 0.64 2vwbB1 ASP 467 H -0.07 0.16 0.19 -0.55 8.40 8.14 2vwbB1 ASP 467 HA 0.04 0.20 0.48 -0.75 4.63 4.60 2vwbB1 ASP 467 HB2 0.01 -0.15 0.14 -0.04 2.71 2.67 2vwbB1 ASP 467 HB3 0.02 0.16 -0.00 -0.04 2.70 2.83 2vwbB1 PHE 468 H 0.06 0.13 0.12 -0.55 8.34 8.10 2vwbB1 PHE 468 HA -0.43 0.08 0.49 -0.75 4.62 4.00 2vwbB1 PHE 468 HB2 -0.02 0.07 -0.32 -0.04 3.15 2.84 2vwbB1 PHE 468 HB3 0.02 0.03 0.05 -0.04 3.06 3.11 2vwbB1 PHE 468 HD2 -0.23 -0.05 -0.10 -0.04 7.28 6.86 2vwbB1 PHE 468 HE2 -0.13 0.05 -0.15 -0.04 7.38 7.11 2vwbB1 PHE 468 HZ 0.05 0.04 -0.15 -0.04 7.32 7.21 2vwbB1 GLY 469 H -0.01 0.09 0.09 -0.55 8.43 8.05 2vwbB1 GLY 469 HA2 0.05 0.21 0.36 -0.51 4.01 4.12 2vwbB1 GLY 469 HA3 0.02 0.06 0.31 -0.51 4.01 3.88 2vwbB1 LEU 470 H -0.10 -0.07 -0.51 -0.55 8.37 7.14 2vwbB1 LEU 470 HA 0.04 0.26 0.66 -0.75 4.35 4.55 2vwbB1 LEU 470 HB2 -0.03 -0.21 -0.04 -0.04 1.64 1.32 2vwbB1 LEU 470 HB3 0.03 0.10 0.13 -0.04 1.64 1.87 2vwbB1 LEU 470 HG 0.02 -0.15 -0.20 -0.04 1.64 1.27 2vwbB1 LEU 470 HD13 0.05 0.02 -0.18 -0.04 0.93 0.78 2vwbB1 LEU 470 HD23 0.09 0.04 -0.08 -0.04 0.89 0.89 2vwbB1 GLY 471 H 0.04 0.46 -0.16 -0.55 8.43 8.21 2vwbB1 GLY 471 HA2 -0.11 0.05 0.36 -0.51 4.01 3.80 2vwbB1 GLY 471 HA3 -0.66 0.03 0.29 -0.51 4.01 3.16 2vwbB1 LYS 472 H -0.13 0.65 0.33 -0.55 8.42 8.72 2vwbB1 LYS 472 HA 0.12 0.10 0.76 -0.75 4.32 4.54 2vwbB1 LYS 472 HB2 0.03 -0.06 0.02 -0.04 1.87 1.82 2vwbB1 LYS 472 HB3 0.05 0.06 -0.08 -0.04 1.79 1.78 2vwbB1 LYS 472 HG2 0.07 0.05 0.06 -0.04 1.46 1.60 2vwbB1 LYS 472 HG3 0.04 0.17 -0.26 -0.04 1.46 1.37 2vwbB1 LYS 472 HD2 0.04 -0.07 -0.07 -0.04 1.69 1.55 2vwbB1 LYS 472 HD3 0.05 -0.02 -0.03 -0.04 1.68 1.64 2vwbB1 LYS 472 HE2 0.05 -0.11 -0.06 -0.04 2.99 2.83 2vwbB1 LYS 472 HE3 0.06 -0.00 -0.03 -0.04 2.99 2.98 2vwbB1 ILE 473 H 0.15 0.12 0.15 -0.55 8.25 8.13 2vwbB1 ILE 473 HA 0.10 0.36 1.03 -0.75 4.18 4.92 2vwbB1 ILE 473 HB 0.10 -0.07 0.15 -0.04 1.89 2.03 2vwbB1 ILE 473 HG12 0.10 0.00 -0.00 -0.04 1.49 1.55 2vwbB1 ILE 473 HG13 0.15 0.16 -0.01 -0.04 1.21 1.47 2vwbB1 ILE 473 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.83 2vwbB1 ILE 473 HD13 0.28 -0.04 -0.10 -0.04 0.88 0.98 2vwbB1 SER 474 H 0.05 1.01 0.28 -0.55 8.46 9.25 2vwbB1 SER 474 HA 0.03 -0.06 0.49 -0.75 4.49 4.20 2vwbB1 SER 474 HB2 0.03 0.14 0.08 -0.04 3.95 4.16 2vwbB1 SER 474 HB3 0.03 0.03 -0.35 -0.04 3.93 3.60 2vwbB1 ASN 475 H 0.02 0.12 0.13 -0.55 8.53 8.25 2vwbB1 ASN 475 HA 0.03 0.25 0.77 -0.75 4.76 5.05 2vwbB1 ASN 475 HB2 0.03 0.01 0.08 -0.04 2.88 2.96 2vwbB1 ASN 475 HB3 0.02 0.08 0.07 -0.04 2.79 2.92 2vwbB1 ASN 475 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.99 2vwbB1 ASN 475 HD22 0.02 0.03 -0.01 -0.04 7.74 7.74 2vwbB1 LEU 476 H 0.02 0.03 -0.09 -0.55 8.37 7.78 2vwbB1 LEU 476 HA 0.02 0.04 0.40 -0.75 4.35 4.06 2vwbB1 LEU 476 HB2 0.01 -0.02 0.04 -0.04 1.64 1.63 2vwbB1 LEU 476 HB3 0.01 -0.09 0.05 -0.04 1.64 1.57 2vwbB1 LEU 476 HG 0.02 0.00 0.09 -0.04 1.64 1.70 2vwbB1 LEU 476 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 2vwbB1 LEU 476 HD23 0.01 0.02 0.02 -0.04 0.89 0.91 2vwbB1 ASP 477 H 0.02 0.16 0.21 -0.55 8.40 8.24 2vwbB1 ASP 477 HA 0.03 0.19 0.52 -0.75 4.63 4.62 2vwbB1 ASP 477 HB2 0.02 -0.04 0.11 -0.04 2.71 2.76 2vwbB1 ASP 477 HB3 0.04 0.03 0.01 -0.04 2.70 2.73 2vwbB1 GLU 478 H 0.02 0.08 -0.14 -0.55 8.60 8.01 2vwbB1 GLU 478 HA 0.02 0.11 0.40 -0.75 4.29 4.07 2vwbB1 GLU 478 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 2vwbB1 GLU 478 HB3 0.01 -0.04 0.01 -0.04 1.99 1.93 2vwbB1 GLU 478 HG2 0.01 0.01 -0.06 -0.04 2.34 2.26 2vwbB1 GLU 478 HG3 0.02 0.01 -0.16 -0.04 2.34 2.16 2vwbB1 ASP 479 H 0.01 0.10 -0.36 -0.55 8.40 7.60 2vwbB1 ASP 479 HA 0.01 0.04 0.28 -0.75 4.63 4.21 2vwbB1 ASP 479 HB2 -0.01 0.20 -0.05 -0.04 2.71 2.82 2vwbB1 ASP 479 HB3 -0.00 0.08 -0.15 -0.04 2.70 2.58 2vwbB1 LYS 480 H -0.05 0.26 -0.38 -0.55 8.42 7.70 2vwbB1 LYS 480 HA -0.41 0.08 0.49 -0.75 4.32 3.73 2vwbB1 LYS 480 HB2 -0.01 0.06 0.07 -0.04 1.87 1.94 2vwbB1 LYS 480 HB3 -0.25 -0.03 0.03 -0.04 1.79 1.50 2vwbB1 LYS 480 HG2 -0.44 0.01 -0.08 -0.04 1.46 0.92 2vwbB1 LYS 480 HG3 -0.11 0.10 -0.07 -0.04 1.46 1.34 2vwbB1 LYS 480 HD2 0.08 -0.08 -0.08 -0.04 1.69 1.57 2vwbB1 LYS 480 HD3 0.12 -0.05 -0.04 -0.04 1.68 1.66 2vwbB1 LYS 480 HE2 -0.01 0.02 0.05 -0.04 2.99 3.00 2vwbB1 LYS 480 HE3 0.01 0.09 -0.12 -0.04 2.99 2.93 2vwbB1 ALA 481 H 0.02 0.44 -0.24 -0.55 8.40 8.08 2vwbB1 ALA 481 HA 0.12 0.06 0.51 -0.75 4.34 4.28 2vwbB1 ALA 481 HB3 0.07 0.02 0.02 -0.04 1.41 1.48 2vwbB1 VAL 482 H 0.04 0.60 -0.05 -0.55 8.24 8.27 2vwbB1 VAL 482 HA 0.05 0.06 0.36 -0.75 4.13 3.85 2vwbB1 VAL 482 HB 0.03 -0.02 0.04 -0.04 2.12 2.12 2vwbB1 VAL 482 HG13 0.02 0.08 -0.03 -0.04 0.97 1.01 2vwbB1 VAL 482 HG23 0.03 0.02 -0.16 -0.04 0.95 0.80 2vwbB1 ASP 483 H 0.07 0.17 -0.85 -0.55 8.40 7.24 2vwbB1 ASP 483 HA 0.12 0.06 0.50 -0.75 4.63 4.56 2vwbB1 ASP 483 HB2 0.08 0.18 0.18 -0.04 2.71 3.11 2vwbB1 ASP 483 HB3 0.39 0.00 0.11 -0.04 2.70 3.17 2vwbB1 LEU 484 H 0.24 0.51 0.04 -0.55 8.37 8.61 2vwbB1 LEU 484 HA 0.28 -0.02 0.36 -0.75 4.35 4.21 2vwbB1 LEU 484 HB2 0.20 0.13 0.18 -0.04 1.64 2.11 2vwbB1 LEU 484 HB3 0.38 -0.03 -0.04 -0.04 1.64 1.91 2vwbB1 LEU 484 HG 0.07 -0.05 0.02 -0.04 1.64 1.65 2vwbB1 LEU 484 HD13 0.03 0.03 0.02 -0.04 0.93 0.98 2vwbB1 LEU 484 HD23 -0.14 0.00 -0.05 -0.04 0.89 0.66 2vwbB1 ILE 485 H 0.14 0.41 -0.66 -0.55 8.25 7.59 2vwbB1 ILE 485 HA 0.04 -0.02 0.45 -0.75 4.18 3.89 2vwbB1 ILE 485 HB 0.05 0.05 0.08 -0.04 1.89 2.03 2vwbB1 ILE 485 HG12 0.04 -0.07 -0.04 -0.04 1.49 1.38 2vwbB1 ILE 485 HG13 0.09 0.26 -0.01 -0.04 1.21 1.50 2vwbB1 ILE 485 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 2vwbB1 ILE 485 HD13 0.02 0.01 -0.09 -0.04 0.88 0.78 2vwbB1 VAL 486 H 0.08 0.58 -0.02 -0.55 8.24 8.33 2vwbB1 VAL 486 HA 0.02 -0.04 0.27 -0.75 4.13 3.63 2vwbB1 VAL 486 HB 0.05 -0.12 0.02 -0.04 2.12 2.02 2vwbB1 VAL 486 HG13 0.05 0.11 -0.04 -0.04 0.97 1.05 2vwbB1 VAL 486 HG23 0.10 0.08 -0.14 -0.04 0.95 0.95 2vwbB1 PHE 487 H 0.20 0.39 -0.37 -0.55 8.34 8.01 2vwbB1 PHE 487 HA -0.08 0.17 0.58 -0.75 4.62 4.54 2vwbB1 PHE 487 HB2 -0.11 -0.04 0.01 -0.04 3.15 2.98 2vwbB1 PHE 487 HB3 -0.08 0.15 0.08 -0.04 3.06 3.18 2vwbB1 PHE 487 HD2 -0.68 0.14 -0.24 -0.04 7.28 6.46 2vwbB1 PHE 487 HE2 -0.55 -0.02 -0.34 -0.04 7.38 6.43 2vwbB1 PHE 487 HZ -0.36 -0.03 -0.14 -0.04 7.32 6.76 2vwbB1 LYS 488 H 0.08 0.61 0.07 -0.55 8.42 8.62 2vwbB1 LYS 488 HA -0.43 -0.08 0.27 -0.75 4.32 3.32 2vwbB1 LYS 488 HB2 -0.48 0.05 0.13 -0.04 1.87 1.53 2vwbB1 LYS 488 HB3 -0.24 0.04 0.19 -0.04 1.79 1.75 2vwbB1 LYS 488 HG2 -0.43 0.01 -0.14 -0.04 1.46 0.86 2vwbB1 LYS 488 HG3 -0.83 -0.07 -0.01 -0.04 1.46 0.50 2vwbB1 LYS 488 HD2 -1.21 -0.02 -0.04 -0.04 1.69 0.37 2vwbB1 LYS 488 HD3 -0.32 0.01 -0.05 -0.04 1.68 1.28 2vwbB1 LYS 488 HE2 -0.27 0.03 -0.05 -0.04 2.99 2.66 2vwbB1 LYS 488 HE3 -0.49 -0.02 -0.05 -0.04 2.99 2.39 2vwbB1 LYS 489 H -0.13 0.57 -0.06 -0.55 8.42 8.25 2vwbB1 LYS 489 HA -0.19 -0.00 0.38 -0.75 4.32 3.76 2vwbB1 LYS 489 HB2 -0.07 0.09 0.04 -0.04 1.87 1.89 2vwbB1 LYS 489 HB3 -0.10 -0.02 -0.04 -0.04 1.79 1.59 2vwbB1 LYS 489 HG2 -0.12 -0.04 -0.02 -0.04 1.46 1.24 2vwbB1 LYS 489 HG3 -0.06 0.06 -0.15 -0.04 1.46 1.26 2vwbB1 LYS 489 HD2 -0.06 -0.02 -0.08 -0.04 1.69 1.49 2vwbB1 LYS 489 HD3 -0.09 0.01 -0.06 -0.04 1.68 1.49 2vwbB1 LYS 489 HE2 -0.06 0.00 -0.08 -0.04 2.99 2.80 2vwbB1 LYS 489 HE3 -0.04 -0.01 -0.12 -0.04 2.99 2.78 2vwbB1 ALA 490 H -0.10 0.55 -0.23 -0.55 8.40 8.06 2vwbB1 ALA 490 HA -0.07 0.02 0.42 -0.75 4.34 3.95 2vwbB1 ALA 490 HB3 -0.04 -0.01 0.17 -0.04 1.41 1.49 2vwbB1 VAL 491 H -0.42 0.77 0.04 -0.55 8.24 8.08 2vwbB1 VAL 491 HA -0.25 -0.05 0.36 -0.75 4.13 3.43 2vwbB1 VAL 491 HB -0.24 0.13 0.00 -0.04 2.12 1.97 2vwbB1 VAL 491 HG13 -0.23 -0.03 -0.12 -0.04 0.97 0.56 2vwbB1 VAL 491 HG23 -1.15 0.02 -0.09 -0.04 0.95 -0.32 2vwbB1 LEU 492 H -0.08 0.51 -0.45 -0.55 8.37 7.80 2vwbB1 LEU 492 HA -0.08 -0.02 0.33 -0.75 4.35 3.82 2vwbB1 LEU 492 HB2 -0.29 0.26 0.12 -0.04 1.64 1.69 2vwbB1 LEU 492 HB3 -0.33 0.09 -0.00 -0.04 1.64 1.36 2vwbB1 LEU 492 HG -1.14 -0.08 0.05 -0.04 1.64 0.43 2vwbB1 LEU 492 HD13 -0.75 -0.01 -0.05 -0.04 0.93 0.08 2vwbB1 LEU 492 HD23 -0.67 -0.01 0.04 -0.04 0.89 0.21 2vwbB1 SER 493 H -0.08 0.37 -0.27 -0.55 8.46 7.94 2vwbB1 SER 493 HA -0.09 0.14 0.77 -0.75 4.49 4.55 2vwbB1 SER 493 HB2 -0.11 0.07 0.08 -0.04 3.95 3.95 2vwbB1 SER 493 HB3 -0.05 -0.01 0.11 -0.04 3.93 3.94 2vwbB1 THR 494 H 0.06 0.28 -0.03 -0.55 8.28 8.05 2vwbB1 THR 494 HA 0.01 0.27 1.01 -0.75 4.39 4.93 2vwbB1 THR 494 HB 0.01 -0.03 0.15 -0.04 4.32 4.41 2vwbB1 THR 494 HG23 0.05 0.00 -0.08 -0.04 1.22 1.15 2vwbB1 HIS 495 H 0.16 0.32 -0.11 -0.55 8.41 8.24 2vwbB1 HIS 495 HA 0.04 0.11 0.49 -0.75 4.63 4.52 2vwbB1 HIS 495 HB2 -0.00 0.12 0.13 -0.04 3.26 3.47 2vwbB1 HIS 495 HB3 0.02 -0.10 0.13 -0.04 3.20 3.20 2vwbB1 HIS 495 HD2 -0.02 -0.12 -0.44 -0.04 6.97 6.35 2vwbB1 HIS 495 HE1 0.02 0.20 0.15 -0.04 7.75 8.08 2vwbB1 HIS 496 H 0.15 0.21 -0.17 -0.55 8.41 8.06 2vwbB1 HIS 496 HA 0.03 0.08 0.38 -0.75 4.63 4.37 2vwbB1 HIS 496 HB2 -0.03 0.15 0.08 -0.04 3.26 3.43 2vwbB1 HIS 496 HB3 -0.02 -0.12 0.10 -0.04 3.20 3.12 2vwbB1 HIS 496 HD2 -0.09 0.05 0.07 -0.04 6.97 6.96 2vwbB1 HIS 496 HE1 -0.11 -0.05 -0.00 -0.04 7.75 7.55 2vwbB1 GLU 497 H 0.10 0.11 -0.10 -0.55 8.60 8.17 2vwbB1 GLU 497 HA 0.02 0.06 0.37 -0.75 4.29 3.99 2vwbB1 GLU 497 HB2 0.00 0.03 0.07 -0.04 2.09 2.15 2vwbB1 GLU 497 HB3 0.04 -0.04 -0.02 -0.04 1.99 1.93 2vwbB1 GLU 497 HG2 0.03 0.02 -0.19 -0.04 2.34 2.15 2vwbB1 GLU 497 HG3 -0.00 0.01 0.01 -0.04 2.34 2.31 2vwbB1 LYS 498 H 0.13 0.21 -0.38 -0.55 8.42 7.82 2vwbB1 LYS 498 HA 0.09 0.19 0.89 -0.75 4.32 4.74 2vwbB1 LYS 498 HB2 0.08 -0.02 0.02 -0.04 1.87 1.91 2vwbB1 LYS 498 HB3 0.06 -0.02 0.17 -0.04 1.79 1.96 2vwbB1 LYS 498 HG2 0.05 0.06 -0.04 -0.04 1.46 1.48 2vwbB1 LYS 498 HG3 0.04 -0.02 -0.13 -0.04 1.46 1.31 2vwbB1 LYS 498 HD2 0.03 0.07 0.00 -0.04 1.69 1.75 2vwbB1 LYS 498 HD3 0.03 -0.03 0.06 -0.04 1.68 1.70 2vwbB1 LYS 498 HE2 0.02 0.01 0.03 -0.04 2.99 3.00 2vwbB1 LYS 498 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 2vwbB1 PHE 499 H 0.26 0.61 -0.11 -0.55 8.34 8.55 2vwbB1 PHE 499 HA 0.01 0.03 0.32 -0.75 4.62 4.22 2vwbB1 PHE 499 HB2 -0.05 0.17 0.14 -0.04 3.15 3.37 2vwbB1 PHE 499 HB3 -0.00 -0.08 0.20 -0.04 3.06 3.14 2vwbB1 PHE 499 HD2 -0.11 -0.02 -0.19 -0.04 7.28 6.92 2vwbB1 PHE 499 HE2 -0.36 0.09 -0.03 -0.04 7.38 7.04 2vwbB1 PHE 499 HZ -1.09 -0.01 -0.05 -0.04 7.32 6.13 2vwbB1 ASP 500 H 0.39 0.22 -0.01 -0.55 8.40 8.45 2vwbB1 ASP 500 HA 0.23 0.01 0.29 -0.75 4.63 4.40 2vwbB1 ASP 500 HB2 0.13 0.02 0.07 -0.04 2.71 2.90 2vwbB1 ASP 500 HB3 0.15 0.01 0.01 -0.04 2.70 2.83 2vwbB1 GLU 501 H 0.05 0.25 -0.09 -0.55 8.60 8.26 2vwbB1 GLU 501 HA 0.02 0.02 0.50 -0.75 4.29 4.07 2vwbB1 GLU 501 HB2 0.01 0.11 0.02 -0.04 2.09 2.19 2vwbB1 GLU 501 HB3 0.01 -0.02 0.13 -0.04 1.99 2.06 2vwbB1 GLU 501 HG2 0.02 0.02 0.03 -0.04 2.34 2.38 2vwbB1 GLU 501 HG3 0.04 -0.09 0.02 -0.04 2.34 2.27 2vwbB1 ILE 502 H -0.05 0.65 0.14 -0.55 8.25 8.44 2vwbB1 ILE 502 HA -0.03 0.04 0.67 -0.75 4.18 4.10 2vwbB1 ILE 502 HB -0.18 0.22 0.21 -0.04 1.89 2.11 2vwbB1 ILE 502 HG12 -0.05 -0.06 -0.04 -0.04 1.49 1.29 2vwbB1 ILE 502 HG13 -0.02 0.10 0.05 -0.04 1.21 1.30 2vwbB1 ILE 502 HG23 -0.16 -0.04 -0.15 -0.04 0.93 0.54 2vwbB1 ILE 502 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.65 2vwbB1 TRP 503 H -0.18 0.47 -0.20 -0.55 7.97 7.51 2vwbB1 TRP 503 HA -0.20 0.00 0.23 -0.75 4.62 3.90 2vwbB1 TRP 503 HB2 -1.32 -0.00 -0.05 -0.04 3.23 1.82 2vwbB1 TRP 503 HB3 -0.54 0.13 0.01 -0.04 3.23 2.78 2vwbB1 TRP 503 HD1 0.04 0.03 -0.11 -0.04 7.22 7.13 2vwbB1 TRP 503 HE1 0.10 0.00 -0.06 -0.04 10.20 10.20 2vwbB1 TRP 503 HE3 -0.33 -0.01 -0.07 -0.04 7.59 7.13 2vwbB1 TRP 503 HZ2 0.11 0.00 -0.05 -0.04 7.44 7.47 2vwbB1 TRP 503 HZ3 -0.09 0.02 -0.04 -0.04 7.13 6.98 2vwbB1 TRP 503 HH2 0.13 0.02 -0.07 -0.04 7.19 7.23 2vwbB1 GLU 504 H 0.01 0.64 0.00 -0.55 8.60 8.71 2vwbB1 GLU 504 HA -0.19 0.02 0.44 -0.75 4.29 3.80 2vwbB1 GLU 504 HB2 0.00 0.03 0.16 -0.04 2.09 2.24 2vwbB1 GLU 504 HB3 -0.03 -0.01 -0.03 -0.04 1.99 1.88 2vwbB1 GLU 504 HG2 0.04 -0.04 0.02 -0.04 2.34 2.32 2vwbB1 GLU 504 HG3 0.10 0.08 0.02 -0.04 2.34 2.50 2vwbB1 ARG 505 H -0.04 0.48 -0.29 -0.55 8.46 8.06 2vwbB1 ARG 505 HA -0.01 0.01 0.37 -0.75 4.34 3.95 2vwbB1 ARG 505 HB2 -0.01 0.25 0.22 -0.04 1.90 2.32 2vwbB1 ARG 505 HB3 0.02 -0.02 0.08 -0.04 1.80 1.85 2vwbB1 ARG 505 HG2 0.01 0.08 -0.03 -0.04 1.67 1.69 2vwbB1 ARG 505 HG3 0.14 -0.14 0.01 -0.04 1.67 1.65 2vwbB1 ARG 505 HD2 0.03 -0.03 0.04 -0.04 3.22 3.22 2vwbB1 ARG 505 HD3 -0.02 0.03 0.01 -0.04 3.22 3.20 2vwbB1 PHE 506 H 0.03 0.82 -0.16 -0.55 8.34 8.48 2vwbB1 PHE 506 HA -0.17 0.15 0.38 -0.75 4.62 4.22 2vwbB1 PHE 506 HB2 -0.00 -0.01 0.04 -0.04 3.15 3.14 2vwbB1 PHE 506 HB3 -0.39 0.16 0.14 -0.04 3.06 2.94 2vwbB1 PHE 506 HD2 -0.67 0.05 -0.02 -0.04 7.28 6.60 2vwbB1 PHE 506 HE2 -0.44 0.01 -0.16 -0.04 7.38 6.74 2vwbB1 PHE 506 HZ -0.32 -0.01 -0.07 -0.04 7.32 6.88 2vwbB1 LEU 507 H -0.44 0.62 -0.11 -0.55 8.37 7.89 2vwbB1 LEU 507 HA -0.61 -0.05 0.37 -0.75 4.35 3.30 2vwbB1 LEU 507 HB2 -0.40 0.17 0.16 -0.04 1.64 1.53 2vwbB1 LEU 507 HB3 -0.32 -0.07 0.04 -0.04 1.64 1.25 2vwbB1 LEU 507 HG -1.20 0.11 0.08 -0.04 1.64 0.59 2vwbB1 LEU 507 HD13 -0.38 -0.01 -0.04 -0.04 0.93 0.45 2vwbB1 LEU 507 HD23 -0.38 -0.03 0.01 -0.04 0.89 0.45 2vwbB1 GLU 508 H -0.23 0.43 -0.37 -0.55 8.60 7.88 2vwbB1 GLU 508 HA -0.26 -0.01 0.51 -0.75 4.29 3.78 2vwbB1 GLU 508 HB2 0.06 0.17 0.19 -0.04 2.09 2.47 2vwbB1 GLU 508 HB3 0.16 -0.04 0.02 -0.04 1.99 2.08 2vwbB1 GLU 508 HG2 -0.10 -0.05 0.02 -0.04 2.34 2.17 2vwbB1 GLU 508 HG3 -0.11 0.13 0.00 -0.04 2.34 2.32 2vwbB1 GLY 509 H -0.42 0.48 -0.06 -0.55 8.43 7.89 2vwbB1 GLY 509 HA2 -1.35 0.05 0.53 -0.51 4.01 2.73 2vwbB1 GLY 509 HA3 -0.76 0.12 0.45 -0.51 4.01 3.31 2vwbB1 TYR 510 H -0.54 0.54 0.05 -0.55 8.29 7.80 2vwbB1 TYR 510 HA -0.35 0.08 0.46 -0.75 4.56 4.00 2vwbB1 TYR 510 HB2 -0.89 0.03 0.11 -0.04 3.06 2.27 2vwbB1 TYR 510 HB3 -0.45 0.10 0.16 -0.04 2.98 2.75 2vwbB1 TYR 510 HD2 -0.18 0.02 -0.01 -0.04 7.15 6.94 2vwbB1 TYR 510 HE2 0.06 0.02 -0.14 -0.04 6.85 6.76 2vwbB1 LYS 511 H -0.36 0.76 -0.11 -0.55 8.42 8.16 2vwbB1 LYS 511 HA -0.40 -0.08 0.28 -0.75 4.32 3.36 2vwbB1 LYS 511 HB2 -0.59 0.11 0.15 -0.04 1.87 1.50 2vwbB1 LYS 511 HB3 -1.04 -0.04 -0.02 -0.04 1.79 0.65 2vwbB1 LYS 511 HG2 -3.08 -0.14 0.03 -0.04 1.46 -1.77 2vwbB1 LYS 511 HG3 -0.86 0.17 0.06 -0.04 1.46 0.79 2vwbB1 LYS 511 HD2 -1.26 -0.00 -0.02 -0.04 1.69 0.38 2vwbB1 LYS 511 HD3 -1.01 -0.07 -0.03 -0.04 1.68 0.52 2vwbB1 LYS 511 HE2 -0.33 -0.05 -0.10 -0.04 2.99 2.47 2vwbB1 LYS 511 HE3 -0.44 0.08 -0.11 -0.04 2.99 2.48 2vwbB1 SER 512 H -0.31 0.39 -0.47 -0.55 8.46 7.52 2vwbB1 SER 512 HA -0.13 -0.03 0.27 -0.75 4.49 3.84 2vwbB1 SER 512 HB2 -0.04 -0.09 0.10 -0.04 3.95 3.88 2vwbB1 SER 512 HB3 -0.06 -0.03 0.13 -0.04 3.93 3.93 2vwbB1 VAL 513 H -0.19 0.42 -0.34 -0.55 8.24 7.58 2vwbB1 VAL 513 HA -0.06 0.18 0.96 -0.75 4.13 4.46 2vwbB1 VAL 513 HB -0.19 0.04 0.09 -0.04 2.12 2.02 2vwbB1 VAL 513 HG13 -0.09 -0.01 -0.08 -0.04 0.97 0.75 2vwbB1 VAL 513 HG23 -0.13 -0.00 -0.10 -0.04 0.95 0.68 2vwbB1 TYR 514 H -0.08 0.45 0.08 -0.55 8.29 8.19 2vwbB1 TYR 514 HA -0.10 0.22 1.07 -0.75 4.56 4.99 2vwbB1 TYR 514 HB2 -0.39 0.09 0.02 -0.04 3.06 2.74 2vwbB1 TYR 514 HB3 -0.35 -0.09 0.10 -0.04 2.98 2.60 2vwbB1 TYR 514 HD2 -0.12 0.04 0.01 -0.04 7.15 7.04 2vwbB1 TYR 514 HE2 0.02 0.04 -0.04 -0.04 6.85 6.83 2vwbB1 ASP 515 H 0.11 0.28 0.12 -0.55 8.40 8.37 2vwbB1 ASP 515 HA 0.01 0.10 0.43 -0.75 4.63 4.42 2vwbB1 ASP 515 HB2 -0.08 -0.00 0.12 -0.04 2.71 2.71 2vwbB1 ASP 515 HB3 -0.13 -0.03 -0.05 -0.04 2.70 2.46 2vwbB1 ARG 516 H -1.05 0.12 -0.52 -0.55 8.46 6.45 2vwbB1 ARG 516 HA -0.37 0.17 0.70 -0.75 4.34 4.09 2vwbB1 ARG 516 HB2 -1.03 0.08 0.01 -0.04 1.90 0.93 2vwbB1 ARG 516 HB3 -0.33 -0.09 0.15 -0.04 1.80 1.49 2vwbB1 ARG 516 HG2 -0.22 0.00 -0.05 -0.04 1.67 1.36 2vwbB1 ARG 516 HG3 -0.29 -0.01 -0.20 -0.04 1.67 1.12 2vwbB1 ARG 516 HD2 -0.09 0.01 -0.01 -0.04 3.22 3.08 2vwbB1 ARG 516 HD3 -0.11 0.07 -0.01 -0.04 3.22 3.13 2vwbB1 TRP 517 H 0.03 0.59 -0.20 -0.55 7.97 7.85 2vwbB1 TRP 517 HA 0.09 0.04 0.36 -0.75 4.62 4.36 2vwbB1 TRP 517 HB2 0.08 -0.02 0.01 -0.04 3.23 3.26 2vwbB1 TRP 517 HB3 -0.12 0.33 0.13 -0.04 3.23 3.53 2vwbB1 TRP 517 HD1 0.06 -0.08 -0.30 -0.04 7.22 6.86 2vwbB1 TRP 517 HE1 0.01 -0.01 -0.05 -0.04 10.20 10.10 2vwbB1 TRP 517 HE3 -0.09 0.24 0.05 -0.04 7.59 7.75 2vwbB1 TRP 517 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.36 2vwbB1 TRP 517 HZ3 -0.05 0.05 0.01 -0.04 7.13 7.10 2vwbB1 TRP 517 HH2 -0.02 -0.00 0.00 -0.04 7.19 7.12 2vwbB1 GLU 518 H -1.15 0.22 -0.16 -0.55 8.60 6.96 2vwbB1 GLU 518 HA -0.48 0.06 0.35 -0.75 4.29 3.48 2vwbB1 GLU 518 HB2 -0.65 -0.01 0.10 -0.04 2.09 1.49 2vwbB1 GLU 518 HB3 -0.39 0.02 -0.04 -0.04 1.99 1.54 2vwbB1 GLU 518 HG2 -1.89 -0.00 0.05 -0.04 2.34 0.46 2vwbB1 GLU 518 HG3 -1.08 0.08 0.05 -0.04 2.34 1.35 2vwbB1 ILE 519 H -0.24 0.22 -0.16 -0.55 8.25 7.52 2vwbB1 ILE 519 HA -0.07 0.02 0.31 -0.75 4.18 3.68 2vwbB1 ILE 519 HB -0.09 0.14 0.07 -0.04 1.89 1.97 2vwbB1 ILE 519 HG12 -0.12 0.00 0.03 -0.04 1.49 1.36 2vwbB1 ILE 519 HG13 -0.21 -0.07 0.08 -0.04 1.21 0.97 2vwbB1 ILE 519 HG23 -0.04 -0.01 0.03 -0.04 0.93 0.87 2vwbB1 ILE 519 HD13 -0.12 0.02 0.03 -0.04 0.88 0.76 2vwbB1 ILE 520 H 0.04 0.38 -0.44 -0.55 8.25 7.68 2vwbB1 ILE 520 HA 0.09 0.04 0.58 -0.75 4.18 4.14 2vwbB1 ILE 520 HB 0.33 0.14 0.10 -0.04 1.89 2.42 2vwbB1 ILE 520 HG12 0.18 -0.03 -0.05 -0.04 1.49 1.55 2vwbB1 ILE 520 HG13 0.10 -0.11 -0.17 -0.04 1.21 0.98 2vwbB1 ILE 520 HG23 0.23 -0.01 -0.19 -0.04 0.93 0.92 2vwbB1 ILE 520 HD13 0.30 0.11 -0.10 -0.04 0.88 1.15 2vwbB1 LEU 521 H 0.18 0.59 0.08 -0.55 8.37 8.67 2vwbB1 LEU 521 HA 0.20 0.02 0.46 -0.75 4.35 4.28 2vwbB1 LEU 521 HB2 0.18 0.13 0.20 -0.04 1.64 2.11 2vwbB1 LEU 521 HB3 0.18 -0.03 -0.03 -0.04 1.64 1.72 2vwbB1 LEU 521 HG 0.38 0.06 0.02 -0.04 1.64 2.06 2vwbB1 LEU 521 HD13 0.39 -0.01 -0.04 -0.04 0.93 1.23 2vwbB1 LEU 521 HD23 0.22 -0.01 0.02 -0.04 0.89 1.08 2vwbB1 GLU 522 H 0.05 0.50 -0.18 -0.55 8.60 8.42 2vwbB1 GLU 522 HA 0.06 0.05 0.44 -0.75 4.29 4.08 2vwbB1 GLU 522 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 2vwbB1 GLU 522 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.93 2vwbB1 GLU 522 HG2 -0.01 0.13 0.02 -0.04 2.34 2.44 2vwbB1 GLU 522 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.25 2vwbB1 LEU 523 H 0.04 0.49 -0.05 -0.55 8.37 8.31 2vwbB1 LEU 523 HA 0.03 -0.02 0.35 -0.75 4.35 3.96 2vwbB1 LEU 523 HB2 0.04 0.26 0.23 -0.04 1.64 2.14 2vwbB1 LEU 523 HB3 0.05 0.02 -0.02 -0.04 1.64 1.65 2vwbB1 LEU 523 HG 0.02 0.02 0.05 -0.04 1.64 1.69 2vwbB1 LEU 523 HD13 0.03 -0.00 -0.17 -0.04 0.93 0.74 2vwbB1 LEU 523 HD23 0.02 -0.02 0.02 -0.04 0.89 0.88 2vwbB1 MET 524 H 0.09 0.51 -0.56 -0.55 8.47 7.97 2vwbB1 MET 524 HA 0.08 -0.05 0.32 -0.75 4.52 4.12 2vwbB1 MET 524 HB2 0.16 0.19 0.20 -0.04 2.15 2.65 2vwbB1 MET 524 HB3 0.16 0.06 0.09 -0.04 2.03 2.29 2vwbB1 MET 524 HG2 0.12 -0.05 0.01 -0.04 2.63 2.66 2vwbB1 MET 524 HG3 0.17 0.01 0.04 -0.04 2.56 2.74 2vwbB1 MET 524 HE3 0.43 0.00 -0.02 -0.04 2.10 2.48 2vwbB1 LYS 525 H 0.09 0.52 0.06 -0.55 8.42 8.53 2vwbB1 LYS 525 HA 0.05 0.01 0.50 -0.75 4.32 4.13 2vwbB1 LYS 525 HB2 0.05 0.09 0.14 -0.04 1.87 2.11 2vwbB1 LYS 525 HB3 0.05 -0.05 0.05 -0.04 1.79 1.79 2vwbB1 LYS 525 HG2 0.08 -0.04 0.05 -0.04 1.46 1.51 2vwbB1 LYS 525 HG3 0.11 0.10 0.13 -0.04 1.46 1.76 2vwbB1 LYS 525 HD2 0.08 -0.00 -0.01 -0.04 1.69 1.72 2vwbB1 LYS 525 HD3 0.06 -0.04 0.01 -0.04 1.68 1.67 2vwbB1 LYS 525 HE2 0.10 -0.01 -0.02 -0.04 2.99 3.02 2vwbB1 LYS 525 HE3 0.13 -0.00 -0.07 -0.04 2.99 3.01 2vwbB1 ASP 526 H 0.04 0.57 -0.24 -0.55 8.40 8.23 2vwbB1 ASP 526 HA 0.02 0.01 0.48 -0.75 4.63 4.40 2vwbB1 ASP 526 HB2 0.03 -0.01 0.04 -0.04 2.71 2.72 2vwbB1 ASP 526 HB3 0.03 0.13 0.16 -0.04 2.70 2.97 2vwbB1 VAL 527 H 0.03 0.71 0.02 -0.55 8.24 8.45 2vwbB1 VAL 527 HA 0.02 -0.00 0.42 -0.75 4.13 3.81 2vwbB1 VAL 527 HB 0.03 0.11 0.04 -0.04 2.12 2.26 2vwbB1 VAL 527 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.87 2vwbB1 VAL 527 HG23 0.03 0.06 0.00 -0.04 0.95 1.00 2vwbB1 GLU 528 H 0.02 0.54 -0.21 -0.55 8.60 8.41 2vwbB1 GLU 528 HA -0.01 0.00 0.53 -0.75 4.29 4.07 2vwbB1 GLU 528 HB2 0.02 0.06 0.23 -0.04 2.09 2.35 2vwbB1 GLU 528 HB3 -0.01 -0.00 0.00 -0.04 1.99 1.94 2vwbB1 GLU 528 HG2 -0.04 -0.02 0.01 -0.04 2.34 2.25 2vwbB1 GLU 528 HG3 0.00 0.02 -0.00 -0.04 2.34 2.32 2vwbB1 ARG 529 H 0.02 0.67 -0.05 -0.55 8.46 8.54 2vwbB1 ARG 529 HA 0.01 0.03 0.56 -0.75 4.34 4.19 2vwbB1 ARG 529 HB2 0.02 0.09 0.20 -0.04 1.90 2.16 2vwbB1 ARG 529 HB3 0.01 -0.05 0.00 -0.04 1.80 1.73 2vwbB1 ARG 529 HG2 0.01 -0.02 0.07 -0.04 1.67 1.70 2vwbB1 ARG 529 HG3 0.01 0.02 0.03 -0.04 1.67 1.70 2vwbB1 ARG 529 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.16 2vwbB1 ARG 529 HD3 0.01 -0.02 0.00 -0.04 3.22 3.18 2vwbB1 ARG 530 H 0.01 0.53 -0.15 -0.55 8.46 8.30 2vwbB1 ARG 530 HA 0.01 0.03 0.47 -0.75 4.34 4.10 2vwbB1 ARG 530 HB2 0.01 0.08 0.15 -0.04 1.90 2.10 2vwbB1 ARG 530 HB3 0.01 -0.06 0.13 -0.04 1.80 1.84 2vwbB1 ARG 530 HG2 0.01 -0.06 0.05 -0.04 1.67 1.63 2vwbB1 ARG 530 HG3 0.01 -0.01 -0.00 -0.04 1.67 1.64 2vwbB1 ARG 530 HD2 0.01 -0.07 -0.02 -0.04 3.22 3.11 2vwbB1 ARG 530 HD3 0.02 0.03 -0.09 -0.04 3.22 3.14 2vwbB1 ALA 531 H 0.01 0.16 -0.78 -0.55 8.40 7.24 2vwbB1 ALA 531 HA 0.01 0.13 0.94 -0.75 4.34 4.67 2vwbB1 ALA 531 HB3 -0.00 -0.01 -0.01 -0.04 1.41 1.35 2vwbB1 ARG 532 H -0.00 0.74 0.16 -0.55 8.46 8.80 2vwbB1 ARG 532 HA -0.01 0.07 0.20 -0.75 4.34 3.85 2vwbB1 ARG 532 HB2 0.01 0.40 0.56 -0.04 1.90 2.83 2vwbB1 ARG 532 HB3 0.00 -0.07 0.13 -0.04 1.80 1.83 2vwbB1 ARG 532 HG2 0.02 -0.07 -0.02 -0.04 1.67 1.55 2vwbB1 ARG 532 HG3 0.01 -0.03 -0.03 -0.04 1.67 1.58 2vwbB1 ARG 532 HD2 0.01 0.08 -0.44 -0.04 3.22 2.83 2vwbB1 ARG 532 HD3 0.01 0.21 -0.51 -0.04 3.22 2.89