============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. PHE 3 1.000 43.228 74.288 38.929 -99.200 -91.000 TRP 13 1.040 51.495 88.769 46.839 -99.200 -91.000 TRP6 13 1.020 49.987 87.124 47.621 -99.200 -91.000 PHE 23 1.000 46.597 101.768 45.732 -99.200 -91.000 PHE 31 1.000 48.664 88.806 33.342 -99.200 -91.000 PHE 39 1.000 45.318 107.586 32.607 -99.200 -91.000 TYR 51 0.840 59.177 79.680 50.895 -99.200 -91.000 TYR 58 0.840 40.892 62.915 54.906 -99.200 -91.000 TYR 63 0.840 34.109 54.387 55.474 -99.200 -91.000 TYR 65 0.840 34.384 46.370 45.836 -99.200 -91.000 TYR 74 0.840 47.848 41.804 51.306 -99.200 -91.000 PHE 93 1.000 52.479 74.410 47.781 -99.200 -91.000 TRP 96 1.040 62.096 79.922 46.970 -99.200 -91.000 TRP6 96 1.020 62.511 81.858 48.262 -99.200 -91.000 PHE 101 1.000 54.005 92.619 37.050 -99.200 -91.000 PHE 110 1.000 49.535 104.058 20.384 -99.200 -91.000 PHE 112 1.000 56.372 96.337 24.559 -99.200 -91.000 TRP 126 1.040 46.998 64.239 49.758 -99.200 -91.000 TRP6 126 1.020 46.217 65.202 51.777 -99.200 -91.000 TRP 130 1.040 46.617 59.486 51.004 -99.200 -91.000 TRP6 130 1.020 44.862 60.931 51.662 -99.200 -91.000 PHE 135 1.000 38.548 58.502 46.831 -99.200 -91.000 PHE 152 1.000 44.746 105.539 21.246 -99.200 -91.000 PHE 158 1.000 37.670 104.815 28.219 -99.200 -91.000 PHE 172 1.000 53.506 63.252 38.626 -99.200 -91.000 TYR 180 0.840 42.189 40.821 41.539 -99.200 -91.000 PHE 194 1.000 37.364 39.869 41.085 -99.200 -91.000 PHE 214 1.000 45.362 86.622 21.749 -99.200 -91.000 PHE 215 1.000 47.001 90.682 28.868 -99.200 -91.000 TRP 220 1.040 35.494 107.607 33.427 -99.200 -91.000 TRP6 220 1.020 33.511 107.318 34.687 -99.200 -91.000 PHE 230 1.000 35.213 94.921 32.723 -99.200 -91.000 TYR 232 0.840 36.921 88.696 29.523 -99.200 -91.000 HIS 233 0.900 43.783 89.426 32.665 -99.200 -91.000 HIS 243 0.900 54.959 60.468 26.740 -99.200 -91.000 TYR 244 0.840 48.351 55.764 30.399 -99.200 -91.000 TYR 247 0.840 56.430 51.562 41.480 -99.200 -91.000 HIS 249 0.900 52.538 49.909 44.488 -99.200 -91.000 TYR 267 0.840 35.248 49.659 34.151 -99.200 -91.000 TYR 287 0.840 41.807 86.785 35.591 -99.200 -91.000 TRP 292 1.040 36.678 104.046 43.452 -99.200 -91.000 TRP6 292 1.020 35.399 104.093 45.442 -99.200 -91.000 HIS 294 0.900 38.442 109.128 47.319 -99.200 -91.000 PHE 296 1.000 39.411 108.206 51.421 -99.200 -91.000 TRP 308 1.040 31.862 86.119 37.535 -99.200 -91.000 TRP6 308 1.020 32.104 85.618 35.234 -99.200 -91.000 TRP 311 1.040 38.212 79.213 39.516 -99.200 -91.000 TRP6 311 1.020 39.854 77.670 38.794 -99.200 -91.000 PHE 314 1.000 38.933 71.530 36.672 -99.200 -91.000 HIS 322 0.900 47.537 55.956 21.892 -99.200 -91.000 TYR 331 0.840 38.054 67.235 39.805 -99.200 -91.000 TYR 333 0.840 37.274 73.482 40.512 -99.200 -91.000 TRP 337 1.040 30.917 87.346 42.400 -99.200 -91.000 TRP6 337 1.020 31.314 89.335 41.190 -99.200 -91.000 TYR 345 0.840 49.206 107.752 56.584 -99.200 -91.000 TRP 351 1.040 60.743 104.215 56.473 -99.200 -91.000 TRP6 351 1.020 60.880 101.874 56.186 -99.200 -91.000 TYR 359 0.840 34.123 85.750 50.580 -99.200 -91.000 HIS 365 0.900 30.230 70.963 43.291 -99.200 -91.000 TYR 379 0.840 36.770 86.085 55.997 -99.200 -91.000 PHE 380 1.000 44.067 85.806 49.864 -99.200 -91.000 TYR 387 0.840 64.183 103.666 52.754 -99.200 -91.000 PHE 389 1.000 67.594 102.012 49.202 -99.200 -91.000 TYR 401 0.840 52.771 87.057 57.445 -99.200 -91.000 PHE 405 1.000 43.735 84.251 59.307 -99.200 -91.000 PHE 435 1.000 56.881 84.423 55.349 -99.200 -91.000 TYR 441 0.840 67.211 101.844 38.346 -99.200 -91.000 PHE 443 1.000 64.684 101.311 33.785 -99.200 -91.000 HIS 444 0.900 61.633 108.574 31.446 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dwoX1 ALA 1 HA 0.06 -0.03 0.06 -0.75 4.34 3.67 3dwoX1 ALA 1 HB3 0.08 -0.00 -0.07 -0.04 1.41 1.37 3dwoX1 GLY 2 H -0.25 0.15 0.05 -0.55 8.43 7.83 3dwoX1 GLY 2 HA2 -0.24 -0.02 0.31 -0.51 4.01 3.56 3dwoX1 GLY 2 HA3 -0.75 -0.07 0.33 -0.51 4.01 3.01 3dwoX1 PHE 3 H -0.60 0.05 0.13 -0.55 8.34 7.37 3dwoX1 PHE 3 HA 0.07 0.37 0.95 -0.75 4.62 5.26 3dwoX1 PHE 3 HB2 0.05 -0.11 0.00 -0.04 3.15 3.05 3dwoX1 PHE 3 HB3 0.01 0.02 -0.14 -0.04 3.06 2.92 3dwoX1 PHE 3 HD2 -0.01 -0.02 -0.17 -0.04 7.28 7.03 3dwoX1 PHE 3 HE2 -0.33 0.02 -0.12 -0.04 7.38 6.90 3dwoX1 PHE 3 HZ -1.08 -0.00 -0.10 -0.04 7.32 6.09 3dwoX1 MET 4 H 0.25 0.66 0.06 -0.55 8.47 8.89 3dwoX1 MET 4 HA 0.05 0.17 0.89 -0.75 4.52 4.87 3dwoX1 MET 4 HB2 0.15 0.08 0.06 -0.04 2.15 2.40 3dwoX1 MET 4 HB3 -0.16 0.01 -0.06 -0.04 2.03 1.78 3dwoX1 MET 4 HG2 -0.25 -0.03 -0.13 -0.04 2.63 2.18 3dwoX1 MET 4 HG3 -0.70 -0.07 -0.07 -0.04 2.56 1.67 3dwoX1 MET 4 HE3 -0.13 0.03 -0.09 -0.04 2.10 1.87 3dwoX1 VAL 5 H 0.01 0.79 0.20 -0.55 8.24 8.70 3dwoX1 VAL 5 HA 0.10 0.19 0.83 -0.75 4.13 4.50 3dwoX1 VAL 5 HB 0.07 0.20 -0.17 -0.04 2.12 2.18 3dwoX1 VAL 5 HG13 0.20 0.01 -0.15 -0.04 0.97 0.98 3dwoX1 VAL 5 HG23 0.11 -0.03 -0.36 -0.04 0.95 0.64 3dwoX1 PRO 6 HA -0.14 0.00 0.29 -0.51 4.44 4.08 3dwoX1 PRO 6 HB2 -0.40 -0.05 -0.11 -0.04 2.28 1.68 3dwoX1 PRO 6 HB3 -0.42 -0.02 -0.16 -0.04 2.02 1.38 3dwoX1 PRO 6 HG2 -0.14 0.01 -0.12 -0.04 2.03 1.74 3dwoX1 PRO 6 HG3 -0.15 0.07 -0.13 -0.04 2.03 1.78 3dwoX1 PRO 6 HD2 0.29 0.07 0.05 -0.04 3.68 4.05 3dwoX1 PRO 6 HD3 0.13 0.27 0.08 -0.04 3.65 4.09 3dwoX1 THR 7 H -0.04 0.13 -0.04 -0.55 8.28 7.78 3dwoX1 THR 7 HA 0.10 0.22 0.68 -0.75 4.39 4.64 3dwoX1 THR 7 HB 0.14 -0.06 -0.03 -0.04 4.32 4.33 3dwoX1 THR 7 HG23 0.05 0.07 -0.24 -0.04 1.22 1.05 3dwoX1 THR 8 H 0.10 0.34 -0.30 -0.55 8.28 7.87 3dwoX1 THR 8 HA 0.12 0.18 0.70 -0.75 4.39 4.64 3dwoX1 THR 8 HB -0.24 0.08 -0.27 -0.04 4.32 3.84 3dwoX1 THR 8 HG23 -0.06 -0.17 -0.10 -0.04 1.22 0.85 3dwoX1 ASN 9 H 0.10 0.04 -0.05 -0.55 8.53 8.08 3dwoX1 ASN 9 HA 0.32 0.32 0.64 -0.75 4.76 5.29 3dwoX1 ASN 9 HB2 0.20 -0.08 -0.02 -0.04 2.88 2.94 3dwoX1 ASN 9 HB3 0.34 0.13 -0.17 -0.04 2.79 3.05 3dwoX1 ASN 9 HD21 -0.02 0.06 -0.17 -0.04 7.03 6.86 3dwoX1 ASN 9 HD22 0.03 0.06 -0.18 -0.04 7.74 7.60 3dwoX1 THR 10 H 0.21 0.21 -0.07 -0.55 8.28 8.08 3dwoX1 THR 10 HA 0.34 0.12 0.10 -0.75 4.39 4.20 3dwoX1 THR 10 HB 0.15 0.10 -0.43 -0.04 4.32 4.10 3dwoX1 THR 10 HG23 0.15 -0.04 -0.35 -0.04 1.22 0.95 3dwoX1 ALA 11 H 0.11 0.07 -0.34 -0.55 8.40 7.69 3dwoX1 ALA 11 HA 0.05 0.13 0.20 -0.75 4.34 3.97 3dwoX1 ALA 11 HB3 -0.01 0.02 -0.16 -0.04 1.41 1.22 3dwoX1 GLY 12 H 0.05 -0.02 -0.49 -0.55 8.43 7.43 3dwoX1 GLY 12 HA2 -0.06 0.14 0.11 -0.51 4.01 3.69 3dwoX1 GLY 12 HA3 -0.07 0.01 0.05 -0.51 4.01 3.49 3dwoX1 TRP 13 H 0.22 0.45 -0.37 -0.55 7.97 7.72 3dwoX1 TRP 13 HA 0.04 0.01 0.15 -0.75 4.62 4.07 3dwoX1 TRP 13 HB2 0.05 0.03 -0.11 -0.04 3.23 3.16 3dwoX1 TRP 13 HB3 0.02 0.00 -0.28 -0.04 3.23 2.93 3dwoX1 TRP 13 HD1 0.07 -0.04 -0.55 -0.04 7.22 6.66 3dwoX1 TRP 13 HE1 0.06 0.10 -0.26 -0.04 10.20 10.06 3dwoX1 TRP 13 HE3 0.05 -0.03 -0.16 -0.04 7.59 7.41 3dwoX1 TRP 13 HZ2 0.05 0.12 -0.15 -0.04 7.44 7.43 3dwoX1 TRP 13 HZ3 0.19 0.00 -0.19 -0.04 7.13 7.08 3dwoX1 TRP 13 HH2 0.13 0.06 -0.16 -0.04 7.19 7.18 3dwoX1 GLY 14 H 0.18 0.46 -0.52 -0.55 8.43 8.01 3dwoX1 GLY 14 HA2 0.14 0.08 0.06 -0.51 4.01 3.79 3dwoX1 GLY 14 HA3 0.10 0.00 0.10 -0.51 4.01 3.70 3dwoX1 ARG 15 H 0.02 0.36 -0.59 -0.55 8.46 7.70 3dwoX1 ARG 15 HA 0.04 0.20 0.38 -0.75 4.34 4.20 3dwoX1 ARG 15 HB2 0.00 -0.08 0.04 -0.04 1.90 1.83 3dwoX1 ARG 15 HB3 -0.05 0.02 -0.12 -0.04 1.80 1.61 3dwoX1 ARG 15 HG2 -0.10 0.21 -0.15 -0.04 1.67 1.59 3dwoX1 ARG 15 HG3 -0.05 -0.09 -0.22 -0.04 1.67 1.27 3dwoX1 ARG 15 HD2 -0.12 0.09 -0.23 -0.04 3.22 2.92 3dwoX1 ARG 15 HD3 -0.52 -0.06 -0.27 -0.04 3.22 2.33 3dwoX1 ALA 16 H 0.08 0.44 -0.50 -0.55 8.40 7.87 3dwoX1 ALA 16 HA 0.02 0.06 0.07 -0.75 4.34 3.74 3dwoX1 ALA 16 HB3 0.05 0.05 -0.36 -0.04 1.41 1.10 3dwoX1 MET 17 H -0.11 0.70 -0.40 -0.55 8.47 8.11 3dwoX1 MET 17 HA -0.14 -0.05 0.00 -0.75 4.52 3.58 3dwoX1 MET 17 HB2 -0.27 0.28 -0.37 -0.04 2.15 1.76 3dwoX1 MET 17 HB3 -0.18 -0.09 -0.05 -0.04 2.03 1.66 3dwoX1 MET 17 HG2 -0.42 0.01 -0.30 -0.04 2.63 1.87 3dwoX1 MET 17 HG3 -0.38 -0.09 -0.33 -0.04 2.56 1.72 3dwoX1 MET 17 HE3 -0.58 0.05 -0.34 -0.04 2.10 1.19 3dwoX1 ALA 18 H -0.00 0.53 -0.73 -0.55 8.40 7.65 3dwoX1 ALA 18 HA 0.05 -0.03 0.15 -0.75 4.34 3.76 3dwoX1 ALA 18 HB3 0.08 0.07 -0.23 -0.04 1.41 1.29 3dwoX1 GLY 19 H 0.10 0.16 -0.27 -0.55 8.43 7.87 3dwoX1 GLY 19 HA2 0.07 0.03 0.23 -0.51 4.01 3.82 3dwoX1 GLY 19 HA3 0.18 0.15 0.41 -0.51 4.01 4.23 3dwoX1 GLY 20 H 0.07 0.45 -0.49 -0.55 8.43 7.91 3dwoX1 GLY 20 HA2 0.01 0.11 0.09 -0.51 4.01 3.71 3dwoX1 GLY 20 HA3 0.05 -0.04 0.20 -0.51 4.01 3.71 3dwoX1 SER 21 H 0.04 0.14 -0.06 -0.55 8.46 8.03 3dwoX1 SER 21 HA 0.05 0.17 0.64 -0.75 4.49 4.59 3dwoX1 SER 21 HB2 -0.03 0.00 -0.13 -0.04 3.95 3.75 3dwoX1 SER 21 HB3 -0.05 -0.01 -0.35 -0.04 3.93 3.47 3dwoX1 LEU 22 H 0.07 0.53 -0.33 -0.55 8.37 8.09 3dwoX1 LEU 22 HA 0.03 0.13 0.45 -0.75 4.35 4.20 3dwoX1 LEU 22 HB2 -0.06 0.12 -0.11 -0.04 1.64 1.56 3dwoX1 LEU 22 HB3 -0.07 -0.01 -0.07 -0.04 1.64 1.45 3dwoX1 LEU 22 HG 0.05 -0.08 -0.18 -0.04 1.64 1.39 3dwoX1 LEU 22 HD13 0.08 -0.04 -0.41 -0.04 0.93 0.51 3dwoX1 LEU 22 HD23 0.05 0.00 -0.25 -0.04 0.89 0.66 3dwoX1 PHE 23 H 0.26 0.03 -0.50 -0.55 8.34 7.57 3dwoX1 PHE 23 HA -0.02 0.10 0.30 -0.75 4.62 4.24 3dwoX1 PHE 23 HB2 -0.01 -0.08 -0.21 -0.04 3.15 2.82 3dwoX1 PHE 23 HB3 -0.00 0.08 -0.23 -0.04 3.06 2.86 3dwoX1 PHE 23 HD2 -0.01 0.02 -0.21 -0.04 7.28 7.04 3dwoX1 PHE 23 HE2 -0.00 0.11 -0.15 -0.04 7.38 7.29 3dwoX1 PHE 23 HZ -0.00 0.01 -0.22 -0.04 7.32 7.06 3dwoX1 PRO 24 HA 0.05 0.00 0.28 -0.51 4.44 4.26 3dwoX1 PRO 24 HB2 0.07 -0.01 -0.02 -0.04 2.28 2.27 3dwoX1 PRO 24 HB3 0.03 0.04 -0.03 -0.04 2.02 2.02 3dwoX1 PRO 24 HG2 0.02 0.03 -0.02 -0.04 2.03 2.02 3dwoX1 PRO 24 HG3 -0.02 0.09 0.01 -0.04 2.03 2.06 3dwoX1 PRO 24 HD2 0.23 0.05 0.03 -0.04 3.68 3.95 3dwoX1 PRO 24 HD3 -0.05 0.16 0.10 -0.04 3.65 3.81 3dwoX1 ASN 25 H 0.07 0.16 0.01 -0.55 8.53 8.23 3dwoX1 ASN 25 HA 0.07 0.00 0.20 -0.75 4.76 4.27 3dwoX1 ASN 25 HB2 0.05 0.12 -0.17 -0.04 2.88 2.84 3dwoX1 ASN 25 HB3 0.06 -0.01 0.05 -0.04 2.79 2.84 3dwoX1 ASN 25 HD21 0.03 0.01 -0.07 -0.04 7.03 6.96 3dwoX1 ASN 25 HD22 0.03 0.04 -0.21 -0.04 7.74 7.57 3dwoX1 ASP 26 H 0.06 0.28 -0.26 -0.55 8.40 7.93 3dwoX1 ASP 26 HA 0.03 0.16 0.62 -0.75 4.63 4.69 3dwoX1 ASP 26 HB2 0.08 0.10 -0.30 -0.04 2.71 2.54 3dwoX1 ASP 26 HB3 0.05 0.23 -0.07 -0.04 2.70 2.87 3dwoX1 PRO 27 HA 0.02 0.11 0.21 -0.51 4.44 4.27 3dwoX1 PRO 27 HB2 0.17 -0.00 -0.25 -0.04 2.28 2.16 3dwoX1 PRO 27 HB3 0.10 0.11 -0.13 -0.04 2.02 2.06 3dwoX1 PRO 27 HG2 0.07 -0.07 -0.14 -0.04 2.03 1.84 3dwoX1 PRO 27 HG3 0.10 0.07 -0.15 -0.04 2.03 2.01 3dwoX1 PRO 27 HD2 0.03 0.06 0.13 -0.04 3.68 3.85 3dwoX1 PRO 27 HD3 0.05 0.34 -0.01 -0.04 3.65 4.00 3dwoX1 SER 28 H -0.28 0.11 -0.62 -0.55 8.46 7.12 3dwoX1 SER 28 HA -2.62 0.12 0.19 -0.75 4.49 1.42 3dwoX1 SER 28 HB2 -0.57 0.10 -0.06 -0.04 3.95 3.37 3dwoX1 SER 28 HB3 -0.53 -0.08 -0.13 -0.04 3.93 3.15 3dwoX1 ALA 29 H -0.14 0.51 -0.65 -0.55 8.40 7.57 3dwoX1 ALA 29 HA -0.03 -0.13 0.16 -0.75 4.34 3.58 3dwoX1 ALA 29 HB3 0.02 0.09 -0.19 -0.04 1.41 1.28 3dwoX1 ALA 30 H -0.03 0.52 -0.50 -0.55 8.40 7.85 3dwoX1 ALA 30 HA 0.10 0.01 0.12 -0.75 4.34 3.82 3dwoX1 ALA 30 HB3 0.19 -0.01 -0.09 -0.04 1.41 1.46 3dwoX1 PHE 31 H 0.16 0.22 -0.75 -0.55 8.34 7.42 3dwoX1 PHE 31 HA -0.01 0.21 0.75 -0.75 4.62 4.82 3dwoX1 PHE 31 HB2 0.15 -0.03 -0.31 -0.04 3.15 2.91 3dwoX1 PHE 31 HB3 0.21 0.02 -0.10 -0.04 3.06 3.15 3dwoX1 PHE 31 HD2 -0.21 0.03 -0.20 -0.04 7.28 6.86 3dwoX1 PHE 31 HE2 -0.22 -0.01 -0.19 -0.04 7.38 6.92 3dwoX1 PHE 31 HZ -0.10 0.02 -0.18 -0.04 7.32 7.03 3dwoX1 ASN 32 H 0.06 0.35 -0.03 -0.55 8.53 8.37 3dwoX1 ASN 32 HA -0.24 0.08 0.25 -0.75 4.76 4.10 3dwoX1 ASN 32 HB2 -0.03 -0.05 -0.13 -0.04 2.88 2.62 3dwoX1 ASN 32 HB3 -0.03 -0.07 -0.16 -0.04 2.79 2.49 3dwoX1 ASN 32 HD21 0.08 0.39 0.10 -0.04 7.03 7.56 3dwoX1 ASN 32 HD22 -0.11 -0.13 -0.18 -0.04 7.74 7.28 3dwoX1 ASN 33 H 0.01 0.20 -0.39 -0.55 8.53 7.80 3dwoX1 ASN 33 HA 0.03 0.19 0.36 -0.75 4.76 4.58 3dwoX1 ASN 33 HB2 0.03 0.06 -0.31 -0.04 2.88 2.62 3dwoX1 ASN 33 HB3 0.05 -0.07 -0.06 -0.04 2.79 2.67 3dwoX1 ASN 33 HD21 0.09 0.10 -0.15 -0.04 7.03 7.03 3dwoX1 ASN 33 HD22 0.06 -0.00 -0.28 -0.04 7.74 7.47 3dwoX1 PRO 34 HA 0.09 0.17 0.10 -0.51 4.44 4.30 3dwoX1 PRO 34 HB2 0.08 0.02 -0.18 -0.04 2.28 2.17 3dwoX1 PRO 34 HB3 0.20 0.19 -0.17 -0.04 2.02 2.19 3dwoX1 PRO 34 HG2 0.06 -0.14 -0.27 -0.04 2.03 1.64 3dwoX1 PRO 34 HG3 0.10 0.09 -0.38 -0.04 2.03 1.81 3dwoX1 PRO 34 HD2 0.09 0.09 -0.25 -0.04 3.68 3.58 3dwoX1 PRO 34 HD3 0.23 0.37 -0.40 -0.04 3.65 3.82 3dwoX1 ALA 35 H 0.05 0.09 -0.59 -0.55 8.40 7.41 3dwoX1 ALA 35 HA 0.01 0.20 -0.03 -0.75 4.34 3.76 3dwoX1 ALA 35 HB3 0.01 0.05 -0.49 -0.04 1.41 0.94 3dwoX1 ALA 36 H 0.08 0.35 -0.46 -0.55 8.40 7.82 3dwoX1 ALA 36 HA 0.25 0.04 0.15 -0.75 4.34 4.03 3dwoX1 ALA 36 HB3 0.09 0.04 -0.13 -0.04 1.41 1.36 3dwoX1 MET 37 H 0.06 0.43 -0.90 -0.55 8.47 7.51 3dwoX1 MET 37 HA 0.06 0.01 0.21 -0.75 4.52 4.04 3dwoX1 MET 37 HB2 0.06 0.21 -0.12 -0.04 2.15 2.26 3dwoX1 MET 37 HB3 0.04 -0.02 -0.21 -0.04 2.03 1.81 3dwoX1 MET 37 HG2 0.07 -0.04 -0.21 -0.04 2.63 2.41 3dwoX1 MET 37 HG3 0.06 -0.05 -0.18 -0.04 2.56 2.35 3dwoX1 MET 37 HE3 0.08 0.02 -0.41 -0.04 2.10 1.75 3dwoX1 ALA 38 H -0.07 0.52 -0.43 -0.55 8.40 7.87 3dwoX1 ALA 38 HA -0.19 0.05 0.17 -0.75 4.34 3.62 3dwoX1 ALA 38 HB3 -0.47 -0.01 -0.10 -0.04 1.41 0.80 3dwoX1 PHE 39 H 0.04 0.35 -0.79 -0.55 8.34 7.39 3dwoX1 PHE 39 HA -0.01 0.21 0.75 -0.75 4.62 4.81 3dwoX1 PHE 39 HB2 -0.00 0.10 -0.08 -0.04 3.15 3.13 3dwoX1 PHE 39 HB3 -0.01 -0.05 0.05 -0.04 3.06 3.02 3dwoX1 PHE 39 HD2 -0.01 0.01 -0.14 -0.04 7.28 7.10 3dwoX1 PHE 39 HE2 -0.02 -0.01 -0.23 -0.04 7.38 7.08 3dwoX1 PHE 39 HZ 0.01 -0.14 -0.45 -0.04 7.32 6.71 3dwoX1 ILE 40 H 0.04 0.49 -0.29 -0.55 8.25 7.95 3dwoX1 ILE 40 HA 0.08 -0.00 0.69 -0.75 4.18 4.19 3dwoX1 ILE 40 HB 0.07 0.16 0.12 -0.04 1.89 2.19 3dwoX1 ILE 40 HG12 0.08 -0.14 -0.10 -0.04 1.49 1.28 3dwoX1 ILE 40 HG13 0.09 0.10 -0.17 -0.04 1.21 1.19 3dwoX1 ILE 40 HG23 0.08 -0.02 -0.13 -0.04 0.93 0.81 3dwoX1 ILE 40 HD13 0.06 0.01 -0.32 -0.04 0.88 0.59 3dwoX1 ASP 41 H 0.06 0.15 0.04 -0.55 8.40 8.10 3dwoX1 ASP 41 HA 0.04 0.16 0.37 -0.75 4.63 4.46 3dwoX1 ASP 41 HB2 0.01 -0.02 0.10 -0.04 2.71 2.76 3dwoX1 ASP 41 HB3 0.03 0.03 0.01 -0.04 2.70 2.73 3dwoX1 LYS 42 H 0.10 0.14 -0.41 -0.55 8.42 7.69 3dwoX1 LYS 42 HA 0.34 0.14 0.53 -0.75 4.32 4.57 3dwoX1 LYS 42 HB2 0.27 0.07 -0.03 -0.04 1.87 2.14 3dwoX1 LYS 42 HB3 0.04 0.06 0.00 -0.04 1.79 1.85 3dwoX1 LYS 42 HG2 0.03 0.05 -0.16 -0.04 1.46 1.35 3dwoX1 LYS 42 HG3 0.04 -0.12 -0.43 -0.04 1.46 0.90 3dwoX1 LYS 42 HD2 0.10 -0.06 -0.19 -0.04 1.69 1.50 3dwoX1 LYS 42 HD3 0.10 0.13 -0.34 -0.04 1.68 1.54 3dwoX1 LYS 42 HE2 0.05 -0.11 -0.09 -0.04 2.99 2.79 3dwoX1 LYS 42 HE3 0.06 0.02 -0.12 -0.04 2.99 2.91 3dwoX1 ARG 43 H 0.23 0.10 0.12 -0.55 8.46 8.36 3dwoX1 ARG 43 HA 0.10 0.30 0.72 -0.75 4.34 4.70 3dwoX1 ARG 43 HB2 -0.19 0.22 0.20 -0.04 1.90 2.09 3dwoX1 ARG 43 HB3 -0.20 -0.04 0.07 -0.04 1.80 1.59 3dwoX1 ARG 43 HG2 -0.16 -0.01 0.14 -0.04 1.67 1.60 3dwoX1 ARG 43 HG3 -0.47 -0.05 0.14 -0.04 1.67 1.25 3dwoX1 ARG 43 HD2 -0.57 0.08 0.11 -0.04 3.22 2.79 3dwoX1 ARG 43 HD3 -0.52 -0.04 0.05 -0.04 3.22 2.67 3dwoX1 ILE 44 H 0.23 0.52 0.42 -0.55 8.25 8.88 3dwoX1 ILE 44 HA 0.21 0.28 1.01 -0.75 4.18 4.92 3dwoX1 ILE 44 HB 0.13 -0.11 0.04 -0.04 1.89 1.91 3dwoX1 ILE 44 HG12 0.11 0.08 -0.31 -0.04 1.49 1.33 3dwoX1 ILE 44 HG13 0.13 0.16 -0.62 -0.04 1.21 0.84 3dwoX1 ILE 44 HG23 0.08 -0.00 -0.20 -0.04 0.93 0.76 3dwoX1 ILE 44 HD13 0.08 -0.03 -0.16 -0.04 0.88 0.72 3dwoX1 ALA 45 H -0.08 0.58 0.38 -0.55 8.40 8.73 3dwoX1 ALA 45 HA 0.13 0.24 1.11 -0.75 4.34 5.05 3dwoX1 ALA 45 HB3 -0.09 -0.01 0.14 -0.04 1.41 1.41 3dwoX1 GLN 46 H 0.11 0.64 0.42 -0.55 8.47 9.10 3dwoX1 GLN 46 HA 0.07 0.29 1.12 -0.75 4.36 5.09 3dwoX1 GLN 46 HB2 0.12 0.02 -0.21 -0.04 2.15 2.04 3dwoX1 GLN 46 HB3 0.23 -0.05 0.02 -0.04 2.02 2.18 3dwoX1 GLN 46 HG2 0.18 0.00 -0.34 -0.04 2.40 2.20 3dwoX1 GLN 46 HG3 0.12 0.05 -0.14 -0.04 2.39 2.38 3dwoX1 GLN 46 HE21 0.09 -0.05 -0.14 -0.04 6.97 6.82 3dwoX1 GLN 46 HE22 0.10 0.05 -0.17 -0.04 7.69 7.63 3dwoX1 LEU 47 H 0.06 0.54 0.41 -0.55 8.37 8.84 3dwoX1 LEU 47 HA 0.02 0.28 1.23 -0.75 4.35 5.12 3dwoX1 LEU 47 HB2 0.00 0.01 0.04 -0.04 1.64 1.66 3dwoX1 LEU 47 HB3 0.02 -0.04 0.21 -0.04 1.64 1.79 3dwoX1 LEU 47 HG 0.03 -0.02 -0.31 -0.04 1.64 1.30 3dwoX1 LEU 47 HD13 -0.01 0.04 0.10 -0.04 0.93 1.02 3dwoX1 LEU 47 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 3dwoX1 THR 48 H 0.04 0.86 0.48 -0.55 8.28 9.11 3dwoX1 THR 48 HA 0.11 0.20 1.19 -0.75 4.39 5.14 3dwoX1 THR 48 HB 0.13 0.12 0.11 -0.04 4.32 4.64 3dwoX1 THR 48 HG23 0.20 0.01 -0.21 -0.04 1.22 1.17 3dwoX1 VAL 49 H 0.12 0.61 0.36 -0.55 8.24 8.78 3dwoX1 VAL 49 HA 0.15 0.19 0.90 -0.75 4.13 4.61 3dwoX1 VAL 49 HB 0.09 -0.01 -0.05 -0.04 2.12 2.11 3dwoX1 VAL 49 HG13 0.13 0.01 0.12 -0.04 0.97 1.19 3dwoX1 VAL 49 HG23 0.32 -0.00 -0.14 -0.04 0.95 1.08 3dwoX1 ASN 50 H 0.15 0.57 0.23 -0.55 8.53 8.93 3dwoX1 ASN 50 HA 0.02 0.29 1.19 -0.75 4.76 5.51 3dwoX1 ASN 50 HB2 -0.06 0.03 0.02 -0.04 2.88 2.83 3dwoX1 ASN 50 HB3 -0.32 -0.00 -0.03 -0.04 2.79 2.39 3dwoX1 ASN 50 HD21 0.29 -0.03 -0.19 -0.04 7.03 7.05 3dwoX1 ASN 50 HD22 0.13 0.18 -0.05 -0.04 7.74 7.97 3dwoX1 TYR 51 H -0.04 0.57 0.37 -0.55 8.29 8.65 3dwoX1 TYR 51 HA -0.52 0.36 1.07 -0.75 4.56 4.72 3dwoX1 TYR 51 HB2 -1.10 -0.01 -0.04 -0.04 3.06 1.87 3dwoX1 TYR 51 HB3 -0.36 -0.07 0.21 -0.04 2.98 2.71 3dwoX1 TYR 51 HD2 -1.78 -0.04 -0.17 -0.04 7.15 5.12 3dwoX1 TYR 51 HE2 -0.49 -0.01 -0.16 -0.04 6.85 6.15 3dwoX1 ALA 52 H -0.63 0.61 0.29 -0.55 8.40 8.12 3dwoX1 ALA 52 HA -0.31 0.22 1.11 -0.75 4.34 4.60 3dwoX1 ALA 52 HB3 -0.23 0.00 0.00 -0.04 1.41 1.15 3dwoX1 ASP 53 H -0.22 0.81 0.44 -0.55 8.40 8.88 3dwoX1 ASP 53 HA -0.35 0.21 1.08 -0.75 4.63 4.81 3dwoX1 ASP 53 HB2 0.11 -0.04 0.03 -0.04 2.71 2.77 3dwoX1 ASP 53 HB3 0.03 -0.00 0.25 -0.04 2.70 2.94 3dwoX1 ILE 54 H -0.65 0.73 0.37 -0.55 8.25 8.15 3dwoX1 ILE 54 HA -0.33 0.26 1.25 -0.75 4.18 4.61 3dwoX1 ILE 54 HB -1.25 -0.08 0.16 -0.04 1.89 0.67 3dwoX1 ILE 54 HG12 -0.80 -0.04 -0.28 -0.04 1.49 0.33 3dwoX1 ILE 54 HG13 -0.42 0.06 -0.09 -0.04 1.21 0.71 3dwoX1 ILE 54 HG23 -0.22 0.01 -0.08 -0.04 0.93 0.61 3dwoX1 ILE 54 HD13 -0.26 0.04 -0.16 -0.04 0.88 0.46 3dwoX1 ASP 55 H -0.20 0.85 0.47 -0.55 8.40 8.97 3dwoX1 ASP 55 HA -0.17 0.06 0.93 -0.75 4.63 4.71 3dwoX1 ASP 55 HB2 -0.12 0.01 0.02 -0.04 2.71 2.58 3dwoX1 ASP 55 HB3 -0.10 -0.06 0.18 -0.04 2.70 2.68 3dwoX1 ILE 56 H -0.16 0.07 0.27 -0.55 8.25 7.88 3dwoX1 ILE 56 HA -0.04 0.32 1.12 -0.75 4.18 4.82 3dwoX1 ILE 56 HB -0.33 -0.14 -0.08 -0.04 1.89 1.29 3dwoX1 ILE 56 HG12 -0.04 0.07 -0.14 -0.04 1.49 1.34 3dwoX1 ILE 56 HG13 -0.14 -0.19 -0.60 -0.04 1.21 0.24 3dwoX1 ILE 56 HG23 -0.02 0.03 -0.15 -0.04 0.93 0.76 3dwoX1 ILE 56 HD13 -0.03 0.05 -0.08 -0.04 0.88 0.78 3dwoX1 LYS 57 H 0.09 0.59 0.38 -0.55 8.42 8.93 3dwoX1 LYS 57 HA 0.17 0.22 0.93 -0.75 4.32 4.89 3dwoX1 LYS 57 HB2 0.07 0.01 0.05 -0.04 1.87 1.95 3dwoX1 LYS 57 HB3 0.12 0.03 0.06 -0.04 1.79 1.95 3dwoX1 LYS 57 HG2 0.02 0.08 0.00 -0.04 1.46 1.51 3dwoX1 LYS 57 HG3 -0.02 -0.10 -0.44 -0.04 1.46 0.87 3dwoX1 LYS 57 HD2 0.02 0.01 -0.08 -0.04 1.69 1.59 3dwoX1 LYS 57 HD3 0.04 -0.00 -0.04 -0.04 1.68 1.63 3dwoX1 LYS 57 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 3dwoX1 LYS 57 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.84 3dwoX1 TYR 58 H 0.43 0.27 0.29 -0.55 8.29 8.73 3dwoX1 TYR 58 HA 0.15 0.30 1.06 -0.75 4.56 5.32 3dwoX1 TYR 58 HB2 -0.04 0.01 -0.08 -0.04 3.06 2.91 3dwoX1 TYR 58 HB3 0.17 0.15 0.14 -0.04 2.98 3.40 3dwoX1 TYR 58 HD2 0.12 0.02 -0.22 -0.04 7.15 7.02 3dwoX1 TYR 58 HE2 -0.04 0.01 -0.35 -0.04 6.85 6.43 3dwoX1 ASN 59 H -0.58 0.58 0.30 -0.55 8.53 8.28 3dwoX1 ASN 59 HA -0.08 0.08 0.84 -0.75 4.76 4.84 3dwoX1 ASN 59 HB2 -0.05 0.00 -0.10 -0.04 2.88 2.69 3dwoX1 ASN 59 HB3 -0.13 -0.01 0.16 -0.04 2.79 2.77 3dwoX1 ASN 59 HD21 -0.03 -0.02 0.00 -0.04 7.03 6.94 3dwoX1 ASN 59 HD22 -0.07 -0.00 -0.07 -0.04 7.74 7.56 3dwoX1 GLY 60 H -0.11 0.25 0.21 -0.55 8.43 8.24 3dwoX1 GLY 60 HA2 -0.12 0.05 0.43 -0.51 4.01 3.85 3dwoX1 GLY 60 HA3 -0.33 0.08 0.82 -0.51 4.01 4.07 3dwoX1 ASP 61 H 0.03 0.72 0.31 -0.55 8.40 8.90 3dwoX1 ASP 61 HA -0.07 0.16 0.99 -0.75 4.63 4.96 3dwoX1 ASP 61 HB2 -0.02 0.05 0.06 -0.04 2.71 2.76 3dwoX1 ASP 61 HB3 -0.43 -0.01 0.13 -0.04 2.70 2.36 3dwoX1 ALA 62 H -0.40 0.29 0.27 -0.55 8.40 8.02 3dwoX1 ALA 62 HA -0.13 0.27 0.83 -0.75 4.34 4.55 3dwoX1 ALA 62 HB3 -0.26 -0.01 -0.07 -0.04 1.41 1.03 3dwoX1 TYR 63 H 0.13 0.66 0.37 -0.55 8.29 8.90 3dwoX1 TYR 63 HA -0.02 0.20 1.01 -0.75 4.56 4.99 3dwoX1 TYR 63 HB2 0.00 0.02 0.01 -0.04 3.06 3.05 3dwoX1 TYR 63 HB3 -0.02 -0.03 -0.10 -0.04 2.98 2.79 3dwoX1 TYR 63 HD2 -0.02 0.14 -0.37 -0.04 7.15 6.85 3dwoX1 TYR 63 HE2 -0.01 -0.00 -0.12 -0.04 6.85 6.67 3dwoX1 ASP 64 H 0.08 0.52 0.17 -0.55 8.40 8.62 3dwoX1 ASP 64 HA 0.08 0.14 0.67 -0.75 4.63 4.77 3dwoX1 ASP 64 HB2 0.06 -0.06 0.20 -0.04 2.71 2.86 3dwoX1 ASP 64 HB3 0.02 0.04 0.07 -0.04 2.70 2.79 3dwoX1 TYR 65 H 0.27 0.15 0.11 -0.55 8.29 8.27 3dwoX1 TYR 65 HA 0.03 0.39 0.29 -0.75 4.56 4.51 3dwoX1 TYR 65 HB2 0.02 0.03 0.12 -0.04 3.06 3.19 3dwoX1 TYR 65 HB3 0.02 0.39 0.20 -0.04 2.98 3.55 3dwoX1 TYR 65 HD2 0.03 -0.04 -0.04 -0.04 7.15 7.07 3dwoX1 TYR 65 HE2 0.04 0.01 -0.09 -0.04 6.85 6.76 3dwoX1 GLN 66 H -0.41 -0.09 -0.43 -0.55 8.47 7.00 3dwoX1 GLN 66 HA -0.22 0.28 0.80 -0.75 4.36 4.46 3dwoX1 GLN 66 HB2 -0.33 -0.12 0.02 -0.04 2.15 1.68 3dwoX1 GLN 66 HB3 -0.22 0.04 0.13 -0.04 2.02 1.93 3dwoX1 GLN 66 HG2 -0.50 0.09 -0.06 -0.04 2.40 1.89 3dwoX1 GLN 66 HG3 -1.80 -0.07 -0.11 -0.04 2.39 0.37 3dwoX1 GLN 66 HE21 -0.10 0.04 -0.05 -0.04 6.97 6.82 3dwoX1 GLN 66 HE22 -0.28 -0.13 -0.00 -0.04 7.69 7.24 3dwoX1 GLY 67 H -0.04 0.52 -0.27 -0.55 8.43 8.10 3dwoX1 GLY 67 HA2 -0.06 0.07 0.24 -0.51 4.01 3.75 3dwoX1 GLY 67 HA3 -0.06 0.13 0.55 -0.51 4.01 4.11 3dwoX1 ASN 68 H -0.02 -0.10 -0.27 -0.55 8.53 7.59 3dwoX1 ASN 68 HA 0.06 0.20 0.61 -0.75 4.76 4.88 3dwoX1 ASN 68 HB2 -0.03 -0.15 0.02 -0.04 2.88 2.68 3dwoX1 ASN 68 HB3 -0.01 0.12 0.05 -0.04 2.79 2.91 3dwoX1 ASN 68 HD21 -0.09 0.06 -0.03 -0.04 7.03 6.93 3dwoX1 ASN 68 HD22 -0.09 -0.11 -0.01 -0.04 7.74 7.49 3dwoX1 PRO 69 HA -0.28 0.19 0.64 -0.51 4.44 4.48 3dwoX1 PRO 69 HB2 -0.06 0.00 0.08 -0.04 2.28 2.26 3dwoX1 PRO 69 HB3 -0.15 0.02 0.18 -0.04 2.02 2.03 3dwoX1 PRO 69 HG2 -0.00 -0.00 0.12 -0.04 2.03 2.10 3dwoX1 PRO 69 HG3 0.03 0.07 0.12 -0.04 2.03 2.21 3dwoX1 PRO 69 HD2 0.01 0.04 0.22 -0.04 3.68 3.92 3dwoX1 PRO 69 HD3 0.08 0.19 0.28 -0.04 3.65 4.16 3dwoX1 MET 70 H -0.20 0.49 0.29 -0.55 8.47 8.51 3dwoX1 MET 70 HA -0.06 -0.04 0.43 -0.75 4.52 4.10 3dwoX1 MET 70 HB2 -0.16 -0.04 0.09 -0.04 2.15 2.00 3dwoX1 MET 70 HB3 -0.11 0.09 0.03 -0.04 2.03 2.00 3dwoX1 MET 70 HG2 -0.07 -0.07 -0.51 -0.04 2.63 1.93 3dwoX1 MET 70 HG3 -0.11 0.19 -0.07 -0.04 2.56 2.53 3dwoX1 MET 70 HE3 -0.07 0.02 -0.02 -0.04 2.10 1.99 3dwoX1 THR 71 H -0.06 0.09 0.15 -0.55 8.28 7.90 3dwoX1 THR 71 HA -0.06 0.19 0.81 -0.75 4.39 4.57 3dwoX1 THR 71 HB -0.09 -0.00 0.18 -0.04 4.32 4.37 3dwoX1 THR 71 HG23 -0.06 0.04 -0.10 -0.04 1.22 1.06 3dwoX1 GLY 72 H -0.06 0.26 0.09 -0.55 8.43 8.17 3dwoX1 GLY 72 HA2 -0.02 0.18 0.45 -0.51 4.01 4.12 3dwoX1 GLY 72 HA3 -0.02 0.11 -0.25 -0.51 4.01 3.34 3dwoX1 GLY 73 H -0.13 -0.08 -0.31 -0.55 8.43 7.36 3dwoX1 GLY 73 HA2 -0.23 0.05 0.30 -0.51 4.01 3.61 3dwoX1 GLY 73 HA3 -0.04 0.10 0.44 -0.51 4.01 4.00 3dwoX1 TYR 74 H 0.12 0.23 0.21 -0.55 8.29 8.30 3dwoX1 TYR 74 HA 0.03 0.20 0.98 -0.75 4.56 5.02 3dwoX1 TYR 74 HB2 0.03 -0.16 -0.03 -0.04 3.06 2.85 3dwoX1 TYR 74 HB3 0.03 0.04 -0.10 -0.04 2.98 2.91 3dwoX1 TYR 74 HD2 0.02 0.20 -0.12 -0.04 7.15 7.21 3dwoX1 TYR 74 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.73 3dwoX1 GLN 75 H 0.17 0.62 0.10 -0.55 8.47 8.82 3dwoX1 GLN 75 HA 0.10 0.05 0.38 -0.75 4.36 4.13 3dwoX1 GLN 75 HB2 0.08 0.06 0.09 -0.04 2.15 2.34 3dwoX1 GLN 75 HB3 0.10 -0.10 0.13 -0.04 2.02 2.11 3dwoX1 GLN 75 HG2 0.06 -0.03 -0.01 -0.04 2.40 2.38 3dwoX1 GLN 75 HG3 0.07 0.00 -0.25 -0.04 2.39 2.17 3dwoX1 GLN 75 HE21 0.05 -0.02 0.02 -0.04 6.97 6.98 3dwoX1 GLN 75 HE22 0.07 -0.01 -0.02 -0.04 7.69 7.68 3dwoX1 ASP 76 H 0.11 0.10 -0.20 -0.55 8.40 7.87 3dwoX1 ASP 76 HA 0.09 0.31 0.53 -0.75 4.63 4.80 3dwoX1 ASP 76 HB2 0.07 0.04 -0.26 -0.04 2.71 2.52 3dwoX1 ASP 76 HB3 0.04 0.02 0.03 -0.04 2.70 2.75 3dwoX1 GLY 77 H 0.13 0.16 -0.16 -0.55 8.43 8.02 3dwoX1 GLY 77 HA2 0.02 0.21 0.42 -0.51 4.01 4.15 3dwoX1 GLY 77 HA3 -0.03 0.28 0.62 -0.51 4.01 4.38 3dwoX1 PRO 78 HA -1.03 0.01 0.41 -0.51 4.44 3.32 3dwoX1 PRO 78 HB2 -0.15 0.04 0.05 -0.04 2.28 2.17 3dwoX1 PRO 78 HB3 -0.24 0.02 0.10 -0.04 2.02 1.86 3dwoX1 PRO 78 HG2 -0.07 0.01 0.07 -0.04 2.03 2.00 3dwoX1 PRO 78 HG3 -0.17 0.01 0.11 -0.04 2.03 1.94 3dwoX1 PRO 78 HD2 -0.07 0.14 0.22 -0.04 3.68 3.92 3dwoX1 PRO 78 HD3 -0.05 0.24 0.26 -0.04 3.65 4.06 3dwoX1 GLY 79 H -0.36 0.12 0.15 -0.55 8.43 7.79 3dwoX1 GLY 79 HA2 -0.08 -0.04 0.37 -0.51 4.01 3.76 3dwoX1 GLY 79 HA3 -0.09 0.15 0.64 -0.51 4.01 4.21 3dwoX1 THR 80 H -0.12 0.42 -0.36 -0.55 8.28 7.67 3dwoX1 THR 80 HA 0.03 0.15 0.72 -0.75 4.39 4.53 3dwoX1 THR 80 HB 0.07 -0.00 0.11 -0.04 4.32 4.45 3dwoX1 THR 80 HG23 0.01 0.03 -0.14 -0.04 1.22 1.08 3dwoX1 PRO 81 HA 0.10 0.03 0.46 -0.51 4.44 4.52 3dwoX1 PRO 81 HB2 0.06 0.13 -0.00 -0.04 2.28 2.42 3dwoX1 PRO 81 HB3 0.05 0.02 0.12 -0.04 2.02 2.17 3dwoX1 PRO 81 HG2 0.07 -0.04 0.10 -0.04 2.03 2.12 3dwoX1 PRO 81 HG3 0.05 0.05 0.08 -0.04 2.03 2.17 3dwoX1 PRO 81 HD2 0.06 0.04 0.22 -0.04 3.68 3.96 3dwoX1 PRO 81 HD3 0.05 0.16 0.19 -0.04 3.65 4.01 3dwoX1 GLU 82 H 0.08 0.06 0.19 -0.55 8.60 8.39 3dwoX1 GLU 82 HA -0.09 0.18 0.67 -0.75 4.29 4.30 3dwoX1 GLU 82 HB2 -0.01 -0.08 0.13 -0.04 2.09 2.09 3dwoX1 GLU 82 HB3 -0.12 0.09 0.05 -0.04 1.99 1.97 3dwoX1 GLU 82 HG2 -0.28 0.05 0.02 -0.04 2.34 2.09 3dwoX1 GLU 82 HG3 0.15 -0.03 0.07 -0.04 2.34 2.49 3dwoX1 LEU 83 H -0.09 0.66 0.12 -0.55 8.37 8.51 3dwoX1 LEU 83 HA 0.01 0.09 0.81 -0.75 4.35 4.51 3dwoX1 LEU 83 HB2 -0.00 0.22 -0.26 -0.04 1.64 1.55 3dwoX1 LEU 83 HB3 0.02 0.06 0.01 -0.04 1.64 1.69 3dwoX1 LEU 83 HG 0.05 -0.07 -0.32 -0.04 1.64 1.26 3dwoX1 LEU 83 HD13 0.06 0.03 -0.16 -0.04 0.93 0.83 3dwoX1 LEU 83 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 3dwoX1 GLY 84 H 0.01 0.10 0.14 -0.55 8.43 8.14 3dwoX1 GLY 84 HA2 -0.01 0.09 0.77 -0.51 4.01 4.34 3dwoX1 GLY 84 HA3 0.01 0.03 0.35 -0.51 4.01 3.89 3dwoX1 THR 85 H 0.01 0.09 0.14 -0.55 8.28 7.97 3dwoX1 THR 85 HA 0.06 0.41 0.88 -0.75 4.39 4.98 3dwoX1 THR 85 HB -0.01 0.01 -0.50 -0.04 4.32 3.77 3dwoX1 THR 85 HG23 -0.02 0.00 -0.15 -0.04 1.22 1.02 3dwoX1 ASN 86 H 0.13 0.19 0.24 -0.55 8.53 8.55 3dwoX1 ASN 86 HA 0.10 0.18 0.59 -0.75 4.76 4.88 3dwoX1 ASN 86 HB2 0.13 -0.10 0.15 -0.04 2.88 3.02 3dwoX1 ASN 86 HB3 0.10 0.22 -0.23 -0.04 2.79 2.84 3dwoX1 ASN 86 HD21 0.17 -0.04 -0.28 -0.04 7.03 6.83 3dwoX1 ASN 86 HD22 0.11 0.13 -0.34 -0.04 7.74 7.60 3dwoX1 ASP 87 H 0.18 0.19 0.18 -0.55 8.40 8.40 3dwoX1 ASP 87 HA 0.39 0.17 0.61 -0.75 4.63 5.04 3dwoX1 ASP 87 HB2 0.29 0.21 0.27 -0.04 2.71 3.44 3dwoX1 ASP 87 HB3 0.18 0.01 0.18 -0.04 2.70 3.03 3dwoX1 GLY 88 H 0.33 0.02 -0.38 -0.55 8.43 7.85 3dwoX1 GLY 88 HA2 0.04 -0.03 0.36 -0.51 4.01 3.87 3dwoX1 GLY 88 HA3 -0.02 0.28 0.71 -0.51 4.01 4.47 3dwoX1 GLY 89 H 0.17 -0.01 -0.36 -0.55 8.43 7.68 3dwoX1 GLY 89 HA2 0.05 -0.01 0.32 -0.51 4.01 3.86 3dwoX1 GLY 89 HA3 0.02 0.08 0.48 -0.51 4.01 4.08 3dwoX1 GLN 90 H -0.05 0.09 0.20 -0.55 8.47 8.16 3dwoX1 GLN 90 HA -0.13 0.20 0.80 -0.75 4.36 4.48 3dwoX1 GLN 90 HB2 -0.06 -0.03 0.15 -0.04 2.15 2.16 3dwoX1 GLN 90 HB3 -0.07 -0.02 0.26 -0.04 2.02 2.15 3dwoX1 GLN 90 HG2 -0.08 -0.01 0.04 -0.04 2.40 2.31 3dwoX1 GLN 90 HG3 -0.13 0.10 -0.08 -0.04 2.39 2.24 3dwoX1 GLN 90 HE21 -0.08 -0.04 0.00 -0.04 6.97 6.81 3dwoX1 GLN 90 HE22 -0.06 -0.01 0.03 -0.04 7.69 7.61 3dwoX1 ALA 91 H -0.47 0.56 0.35 -0.55 8.40 8.30 3dwoX1 ALA 91 HA -0.51 0.42 0.81 -0.75 4.34 4.31 3dwoX1 ALA 91 HB3 -1.73 -0.05 -0.07 -0.04 1.41 -0.48 3dwoX1 GLY 92 H -0.24 -0.09 -0.04 -0.55 8.43 7.51 3dwoX1 GLY 92 HA2 -0.11 0.13 0.46 -0.51 4.01 3.99 3dwoX1 GLY 92 HA3 -0.21 0.12 0.53 -0.51 4.01 3.94 3dwoX1 PHE 93 H -0.58 0.37 0.38 -0.55 8.34 7.96 3dwoX1 PHE 93 HA -0.11 0.11 0.68 -0.75 4.62 4.54 3dwoX1 PHE 93 HB2 -0.12 -0.03 0.09 -0.04 3.15 3.05 3dwoX1 PHE 93 HB3 -0.13 0.12 -0.19 -0.04 3.06 2.83 3dwoX1 PHE 93 HD2 -0.16 0.05 -0.32 -0.04 7.28 6.81 3dwoX1 PHE 93 HE2 -0.12 0.05 -0.04 -0.04 7.38 7.23 3dwoX1 PHE 93 HZ -0.07 0.04 -0.09 -0.04 7.32 7.15 3dwoX1 GLY 94 H 0.10 0.33 0.24 -0.55 8.43 8.56 3dwoX1 GLY 94 HA2 -0.45 0.37 1.01 -0.51 4.01 4.43 3dwoX1 GLY 94 HA3 -0.10 -0.05 0.36 -0.51 4.01 3.71 3dwoX1 ALA 95 H -0.80 0.51 0.32 -0.55 8.40 7.89 3dwoX1 ALA 95 HA -0.11 0.11 0.76 -0.75 4.34 4.35 3dwoX1 ALA 95 HB3 0.04 0.04 -0.06 -0.04 1.41 1.39 3dwoX1 TRP 96 H 0.21 0.16 0.20 -0.55 7.97 8.00 3dwoX1 TRP 96 HA 0.05 0.31 1.04 -0.75 4.62 5.26 3dwoX1 TRP 96 HB2 0.04 -0.02 0.14 -0.04 3.23 3.35 3dwoX1 TRP 96 HB3 0.05 0.01 0.03 -0.04 3.23 3.28 3dwoX1 TRP 96 HD1 0.10 0.01 0.01 -0.04 7.22 7.30 3dwoX1 TRP 96 HE1 0.11 -0.00 -0.06 -0.04 10.20 10.20 3dwoX1 TRP 96 HE3 0.10 0.07 -0.11 -0.04 7.59 7.60 3dwoX1 TRP 96 HZ2 -0.19 -0.01 -0.06 -0.04 7.44 7.14 3dwoX1 TRP 96 HZ3 0.03 0.01 -0.15 -0.04 7.13 6.98 3dwoX1 TRP 96 HH2 -0.14 -0.02 -0.06 -0.04 7.19 6.92 3dwoX1 LEU 97 H 0.20 0.59 0.26 -0.55 8.37 8.87 3dwoX1 LEU 97 HA 0.10 0.23 0.91 -0.75 4.35 4.84 3dwoX1 LEU 97 HB2 0.05 -0.11 0.05 -0.04 1.64 1.59 3dwoX1 LEU 97 HB3 0.09 0.08 -0.03 -0.04 1.64 1.73 3dwoX1 LEU 97 HG 0.05 0.10 -0.08 -0.04 1.64 1.67 3dwoX1 LEU 97 HD13 -0.01 -0.07 -0.54 -0.04 0.93 0.27 3dwoX1 LEU 97 HD23 0.08 0.01 -0.12 -0.04 0.89 0.82 3dwoX1 PRO 98 HA 0.07 0.27 0.82 -0.51 4.44 5.09 3dwoX1 PRO 98 HB2 -0.01 -0.00 0.03 -0.04 2.28 2.27 3dwoX1 PRO 98 HB3 0.03 -0.03 0.10 -0.04 2.02 2.08 3dwoX1 PRO 98 HG2 -0.00 0.04 -0.02 -0.04 2.03 2.01 3dwoX1 PRO 98 HG3 0.01 0.01 0.02 -0.04 2.03 2.04 3dwoX1 PRO 98 HD2 0.05 0.15 0.20 -0.04 3.68 4.05 3dwoX1 PRO 98 HD3 0.10 0.11 -0.02 -0.04 3.65 3.80 3dwoX1 THR 99 H -0.00 0.48 0.39 -0.55 8.28 8.60 3dwoX1 THR 99 HA -0.17 0.28 0.68 -0.75 4.39 4.42 3dwoX1 THR 99 HB 0.05 -0.14 0.01 -0.04 4.32 4.19 3dwoX1 THR 99 HG23 -0.34 0.02 -0.20 -0.04 1.22 0.66 3dwoX1 GLY 100 H -0.41 0.57 0.39 -0.55 8.43 8.44 3dwoX1 GLY 100 HA2 -0.15 0.30 1.21 -0.51 4.01 4.86 3dwoX1 GLY 100 HA3 -0.16 -0.01 0.42 -0.51 4.01 3.75 3dwoX1 PHE 101 H 0.06 0.63 0.39 -0.55 8.34 8.87 3dwoX1 PHE 101 HA 0.04 0.31 1.08 -0.75 4.62 5.29 3dwoX1 PHE 101 HB2 0.06 -0.12 -0.14 -0.04 3.15 2.91 3dwoX1 PHE 101 HB3 0.06 0.19 -0.23 -0.04 3.06 3.05 3dwoX1 PHE 101 HD2 0.07 0.01 -0.21 -0.04 7.28 7.10 3dwoX1 PHE 101 HE2 0.09 -0.02 -0.36 -0.04 7.38 7.05 3dwoX1 PHE 101 HZ 0.07 0.12 -0.33 -0.04 7.32 7.13 3dwoX1 LEU 102 H 0.19 0.67 0.40 -0.55 8.37 9.09 3dwoX1 LEU 102 HA 0.17 0.34 1.11 -0.75 4.35 5.22 3dwoX1 LEU 102 HB2 0.13 -0.03 -0.03 -0.04 1.64 1.67 3dwoX1 LEU 102 HB3 0.10 -0.05 0.15 -0.04 1.64 1.79 3dwoX1 LEU 102 HG 0.16 -0.00 -0.26 -0.04 1.64 1.50 3dwoX1 LEU 102 HD13 0.28 0.07 0.04 -0.04 0.93 1.28 3dwoX1 LEU 102 HD23 0.16 -0.02 -0.05 -0.04 0.89 0.94 3dwoX1 VAL 103 H 0.17 0.65 0.40 -0.55 8.24 8.91 3dwoX1 VAL 103 HA 0.08 0.30 1.18 -0.75 4.13 4.94 3dwoX1 VAL 103 HB 0.11 -0.02 0.16 -0.04 2.12 2.33 3dwoX1 VAL 103 HG13 0.08 0.01 -0.16 -0.04 0.97 0.87 3dwoX1 VAL 103 HG23 0.08 -0.03 -0.15 -0.04 0.95 0.80 3dwoX1 VAL 104 H 0.14 0.71 0.28 -0.55 8.24 8.82 3dwoX1 VAL 104 HA 0.07 0.20 0.98 -0.75 4.13 4.63 3dwoX1 VAL 104 HB 0.24 -0.06 0.16 -0.04 2.12 2.41 3dwoX1 VAL 104 HG13 0.02 0.02 -0.11 -0.04 0.97 0.85 3dwoX1 VAL 104 HG23 0.12 -0.01 -0.21 -0.04 0.95 0.82 3dwoX1 PRO 105 HA 0.10 -0.06 0.69 -0.51 4.44 4.66 3dwoX1 PRO 105 HB2 0.07 0.07 -0.08 -0.04 2.28 2.29 3dwoX1 PRO 105 HB3 0.06 0.17 0.02 -0.04 2.02 2.23 3dwoX1 PRO 105 HG2 0.07 -0.01 -0.00 -0.04 2.03 2.04 3dwoX1 PRO 105 HG3 0.12 0.05 -0.27 -0.04 2.03 1.89 3dwoX1 PRO 105 HD2 0.04 0.03 -0.03 -0.04 3.68 3.68 3dwoX1 PRO 105 HD3 0.09 0.25 -0.22 -0.04 3.65 3.72 3dwoX1 ILE 106 H 0.13 0.56 0.48 -0.55 8.25 8.86 3dwoX1 ILE 106 HA 0.04 0.13 0.74 -0.75 4.18 4.33 3dwoX1 ILE 106 HB 0.17 -0.16 0.10 -0.04 1.89 1.95 3dwoX1 ILE 106 HG12 0.04 0.03 -0.06 -0.04 1.49 1.46 3dwoX1 ILE 106 HG13 0.15 0.00 -0.06 -0.04 1.21 1.26 3dwoX1 ILE 106 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.78 3dwoX1 ILE 106 HD13 0.04 -0.02 -0.10 -0.04 0.88 0.76 3dwoX1 ASN 107 H 0.17 0.20 0.36 -0.55 8.53 8.71 3dwoX1 ASN 107 HA 0.07 0.27 0.86 -0.75 4.76 5.21 3dwoX1 ASN 107 HB2 0.27 -0.17 0.18 -0.04 2.88 3.12 3dwoX1 ASN 107 HB3 0.12 -0.05 0.23 -0.04 2.79 3.05 3dwoX1 ASN 107 HD21 0.06 0.05 -0.03 -0.04 7.03 7.06 3dwoX1 ASN 107 HD22 0.32 -0.04 0.01 -0.04 7.74 8.00 3dwoX1 ASP 108 H 0.04 0.17 0.15 -0.55 8.40 8.22 3dwoX1 ASP 108 HA -0.01 0.22 0.51 -0.75 4.63 4.59 3dwoX1 ASP 108 HB2 0.00 -0.01 0.12 -0.04 2.71 2.78 3dwoX1 ASP 108 HB3 -0.01 -0.02 0.08 -0.04 2.70 2.71 3dwoX1 ARG 109 H 0.02 -0.30 -0.69 -0.55 8.46 6.93 3dwoX1 ARG 109 HA -0.33 0.25 0.90 -0.75 4.34 4.40 3dwoX1 ARG 109 HB2 -0.10 -0.06 0.01 -0.04 1.90 1.72 3dwoX1 ARG 109 HB3 -0.53 0.06 0.13 -0.04 1.80 1.42 3dwoX1 ARG 109 HG2 -0.07 -0.18 -0.58 -0.04 1.67 0.81 3dwoX1 ARG 109 HG3 -0.01 -0.03 -0.06 -0.04 1.67 1.53 3dwoX1 ARG 109 HD2 -0.28 0.14 0.07 -0.04 3.22 3.11 3dwoX1 ARG 109 HD3 -0.11 -0.04 -0.06 -0.04 3.22 2.97 3dwoX1 PHE 110 H 0.13 -0.16 0.07 -0.55 8.34 7.83 3dwoX1 PHE 110 HA 0.06 0.56 1.24 -0.75 4.62 5.73 3dwoX1 PHE 110 HB2 0.06 -0.17 0.16 -0.04 3.15 3.16 3dwoX1 PHE 110 HB3 0.08 0.08 0.06 -0.04 3.06 3.24 3dwoX1 PHE 110 HD2 0.12 0.01 0.03 -0.04 7.28 7.40 3dwoX1 PHE 110 HE2 0.11 -0.01 -0.05 -0.04 7.38 7.39 3dwoX1 PHE 110 HZ -0.08 -0.01 -0.03 -0.04 7.32 7.16 3dwoX1 ALA 111 H 0.24 0.40 0.39 -0.55 8.40 8.89 3dwoX1 ALA 111 HA 0.15 0.03 0.95 -0.75 4.34 4.72 3dwoX1 ALA 111 HB3 0.07 0.03 -0.19 -0.04 1.41 1.28 3dwoX1 PHE 112 H 0.24 0.60 0.22 -0.55 8.34 8.84 3dwoX1 PHE 112 HA 0.09 0.30 1.17 -0.75 4.62 5.42 3dwoX1 PHE 112 HB2 0.05 -0.05 0.05 -0.04 3.15 3.15 3dwoX1 PHE 112 HB3 0.05 0.03 0.19 -0.04 3.06 3.29 3dwoX1 PHE 112 HD2 0.05 0.01 0.04 -0.04 7.28 7.34 3dwoX1 PHE 112 HE2 0.04 -0.04 -0.01 -0.04 7.38 7.34 3dwoX1 PHE 112 HZ 0.04 -0.03 0.03 -0.04 7.32 7.33 3dwoX1 GLY 113 H -0.46 0.67 0.42 -0.55 8.43 8.51 3dwoX1 GLY 113 HA2 -0.12 0.35 1.24 -0.51 4.01 4.97 3dwoX1 GLY 113 HA3 -0.07 -0.03 0.34 -0.51 4.01 3.74 3dwoX1 LEU 114 H -0.04 0.68 0.46 -0.55 8.37 8.92 3dwoX1 LEU 114 HA -0.10 0.41 1.03 -0.75 4.35 4.94 3dwoX1 LEU 114 HB2 -0.04 -0.03 0.06 -0.04 1.64 1.59 3dwoX1 LEU 114 HB3 0.02 -0.05 -0.02 -0.04 1.64 1.55 3dwoX1 LEU 114 HG 0.04 0.02 0.11 -0.04 1.64 1.77 3dwoX1 LEU 114 HD13 -0.18 0.04 0.13 -0.04 0.93 0.88 3dwoX1 LEU 114 HD23 0.19 -0.02 -0.03 -0.04 0.89 1.00 3dwoX1 SER 115 H 0.01 0.41 0.33 -0.55 8.46 8.66 3dwoX1 SER 115 HA -0.07 0.15 0.57 -0.75 4.49 4.39 3dwoX1 SER 115 HB2 -0.22 0.17 0.13 -0.04 3.95 3.99 3dwoX1 SER 115 HB3 0.33 -0.03 -0.36 -0.04 3.93 3.82 3dwoX1 GLN 116 H -0.31 0.51 0.38 -0.55 8.47 8.51 3dwoX1 GLN 116 HA -0.14 0.32 1.08 -0.75 4.36 4.87 3dwoX1 GLN 116 HB2 -0.09 -0.01 0.07 -0.04 2.15 2.08 3dwoX1 GLN 116 HB3 -0.15 -0.15 0.22 -0.04 2.02 1.89 3dwoX1 GLN 116 HG2 -0.10 0.13 0.02 -0.04 2.40 2.41 3dwoX1 GLN 116 HG3 -0.07 -0.04 -0.03 -0.04 2.39 2.21 3dwoX1 GLN 116 HE21 -0.07 0.42 -0.24 -0.04 6.97 7.04 3dwoX1 GLN 116 HE22 -0.09 0.12 -0.30 -0.04 7.69 7.38 3dwoX1 VAL 117 H -0.21 0.74 0.37 -0.55 8.24 8.58 3dwoX1 VAL 117 HA -0.21 0.19 0.92 -0.75 4.13 4.28 3dwoX1 VAL 117 HB -0.60 0.00 -0.09 -0.04 2.12 1.39 3dwoX1 VAL 117 HG13 -0.34 -0.01 -0.21 -0.04 0.97 0.37 3dwoX1 VAL 117 HG23 -0.43 -0.02 -0.31 -0.04 0.95 0.16 3dwoX1 VAL 118 H -0.08 0.18 0.00 -0.55 8.24 7.80 3dwoX1 VAL 118 HA -0.05 0.35 1.08 -0.75 4.13 4.76 3dwoX1 VAL 118 HB 0.03 -0.02 0.14 -0.04 2.12 2.23 3dwoX1 VAL 118 HG13 0.02 0.01 -0.01 -0.04 0.97 0.94 3dwoX1 VAL 118 HG23 -0.01 -0.01 -0.10 -0.04 0.95 0.79 3dwoX1 PRO 119 HA -0.01 0.14 0.42 -0.51 4.44 4.48 3dwoX1 PRO 119 HB2 0.00 0.02 -0.08 -0.04 2.28 2.17 3dwoX1 PRO 119 HB3 0.03 0.02 -0.03 -0.04 2.02 2.01 3dwoX1 PRO 119 HG2 -0.04 0.01 -0.16 -0.04 2.03 1.80 3dwoX1 PRO 119 HG3 -0.13 -0.02 -0.15 -0.04 2.03 1.69 3dwoX1 PRO 119 HD2 -0.04 0.18 -0.13 -0.04 3.68 3.65 3dwoX1 PRO 119 HD3 -0.12 0.06 -0.43 -0.04 3.65 3.12 3dwoX1 MET 120 H 0.02 0.24 -0.01 -0.55 8.47 8.18 3dwoX1 MET 120 HA 0.10 0.30 1.08 -0.75 4.52 5.24 3dwoX1 MET 120 HB2 0.06 -0.11 -0.11 -0.04 2.15 1.95 3dwoX1 MET 120 HB3 0.10 -0.09 -0.17 -0.04 2.03 1.84 3dwoX1 MET 120 HG2 0.50 -0.03 -0.11 -0.04 2.63 2.95 3dwoX1 MET 120 HG3 0.19 0.16 -0.04 -0.04 2.56 2.83 3dwoX1 MET 120 HE3 0.12 0.01 -0.16 -0.04 2.10 2.02 3dwoX1 GLY 121 H 0.16 0.68 0.09 -0.55 8.43 8.82 3dwoX1 GLY 121 HA2 0.01 0.34 0.61 -0.51 4.01 4.46 3dwoX1 GLY 121 HA3 0.04 -0.02 0.35 -0.51 4.01 3.87 3dwoX1 MET 122 H -0.07 0.61 0.39 -0.55 8.47 8.85 3dwoX1 MET 122 HA 0.02 0.09 0.47 -0.75 4.52 4.34 3dwoX1 MET 122 HB2 0.16 0.15 -0.06 -0.04 2.15 2.36 3dwoX1 MET 122 HB3 0.01 -0.10 -0.11 -0.04 2.03 1.79 3dwoX1 MET 122 HG2 0.11 -0.02 -0.09 -0.04 2.63 2.59 3dwoX1 MET 122 HG3 0.03 0.04 -0.17 -0.04 2.56 2.42 3dwoX1 MET 122 HE3 0.16 0.04 0.05 -0.04 2.10 2.30 3dwoX1 ARG 123 H -0.08 0.30 0.15 -0.55 8.46 8.28 3dwoX1 ARG 123 HA -0.20 0.37 0.83 -0.75 4.34 4.59 3dwoX1 ARG 123 HB2 -0.64 0.02 -0.18 -0.04 1.90 1.06 3dwoX1 ARG 123 HB3 -1.74 -0.07 -0.04 -0.04 1.80 -0.10 3dwoX1 ARG 123 HG2 -0.25 0.06 -0.21 -0.04 1.67 1.23 3dwoX1 ARG 123 HG3 -0.23 0.04 0.10 -0.04 1.67 1.53 3dwoX1 ARG 123 HD2 -0.45 -0.03 -0.05 -0.04 3.22 2.65 3dwoX1 ARG 123 HD3 -0.38 -0.04 -0.08 -0.04 3.22 2.68 3dwoX1 SER 124 H -0.09 0.54 0.36 -0.55 8.46 8.73 3dwoX1 SER 124 HA -0.20 0.38 0.70 -0.75 4.49 4.62 3dwoX1 SER 124 HB2 -0.32 -0.04 0.04 -0.04 3.95 3.59 3dwoX1 SER 124 HB3 -0.03 0.06 -0.01 -0.04 3.93 3.91 3dwoX1 THR 125 H -0.43 0.52 0.24 -0.55 8.28 8.07 3dwoX1 THR 125 HA -0.10 0.21 1.08 -0.75 4.39 4.83 3dwoX1 THR 125 HB -0.08 -0.03 -0.00 -0.04 4.32 4.17 3dwoX1 THR 125 HG23 -0.07 -0.04 -0.14 -0.04 1.22 0.93 3dwoX1 TRP 126 H 0.03 0.76 0.17 -0.55 7.97 8.38 3dwoX1 TRP 126 HA -0.41 0.22 0.72 -0.75 4.62 4.39 3dwoX1 TRP 126 HB2 -0.65 0.06 -0.00 -0.04 3.23 2.60 3dwoX1 TRP 126 HB3 -1.91 -0.15 0.06 -0.04 3.23 1.19 3dwoX1 TRP 126 HD1 -0.06 0.12 -0.32 -0.04 7.22 6.92 3dwoX1 TRP 126 HE1 -0.03 0.27 -0.30 -0.04 10.20 10.10 3dwoX1 TRP 126 HE3 -0.95 -0.10 0.02 -0.04 7.59 6.52 3dwoX1 TRP 126 HZ2 -0.04 0.15 -0.08 -0.04 7.44 7.43 3dwoX1 TRP 126 HZ3 -0.17 -0.06 0.01 -0.04 7.13 6.88 3dwoX1 TRP 126 HH2 0.00 -0.03 -0.33 -0.04 7.19 6.79 3dwoX1 ASP 127 H -0.05 0.41 0.21 -0.55 8.40 8.43 3dwoX1 ASP 127 HA 0.06 0.11 0.37 -0.75 4.63 4.42 3dwoX1 ASP 127 HB2 0.06 0.10 0.01 -0.04 2.71 2.84 3dwoX1 ASP 127 HB3 0.17 -0.19 0.04 -0.04 2.70 2.68 3dwoX1 PRO 128 HA 0.25 0.09 0.39 -0.51 4.44 4.66 3dwoX1 PRO 128 HB2 0.09 0.00 0.02 -0.04 2.28 2.35 3dwoX1 PRO 128 HB3 0.11 0.01 0.08 -0.04 2.02 2.18 3dwoX1 PRO 128 HG2 0.07 0.02 0.06 -0.04 2.03 2.14 3dwoX1 PRO 128 HG3 0.11 0.08 0.09 -0.04 2.03 2.27 3dwoX1 PRO 128 HD2 0.09 0.04 0.16 -0.04 3.68 3.93 3dwoX1 PRO 128 HD3 0.07 0.19 0.21 -0.04 3.65 4.08 3dwoX1 ASN 129 H 0.18 0.03 -0.38 -0.55 8.53 7.81 3dwoX1 ASN 129 HA 0.14 0.28 0.92 -0.75 4.76 5.35 3dwoX1 ASN 129 HB2 0.09 -0.07 -0.01 -0.04 2.88 2.85 3dwoX1 ASN 129 HB3 0.10 -0.03 0.05 -0.04 2.79 2.87 3dwoX1 ASN 129 HD21 0.03 0.28 0.06 -0.04 7.03 7.36 3dwoX1 ASN 129 HD22 0.05 0.20 0.14 -0.04 7.74 8.09 3dwoX1 TRP 130 H 0.56 0.55 -0.28 -0.55 7.97 8.24 3dwoX1 TRP 130 HA 0.03 -0.12 0.48 -0.75 4.62 4.25 3dwoX1 TRP 130 HB2 0.05 -0.03 -0.01 -0.04 3.23 3.20 3dwoX1 TRP 130 HB3 0.12 0.02 0.08 -0.04 3.23 3.40 3dwoX1 TRP 130 HD1 0.09 0.19 -0.07 -0.04 7.22 7.38 3dwoX1 TRP 130 HE1 -0.03 0.82 -0.06 -0.04 10.20 10.89 3dwoX1 TRP 130 HE3 -0.15 -0.03 -0.39 -0.04 7.59 6.98 3dwoX1 TRP 130 HZ2 -0.91 0.09 -0.13 -0.04 7.44 6.45 3dwoX1 TRP 130 HZ3 -1.26 0.03 -0.14 -0.04 7.13 5.72 3dwoX1 TRP 130 HH2 -1.43 0.02 -0.11 -0.04 7.19 5.62 3dwoX1 LYS 131 H 0.06 0.57 0.29 -0.55 8.42 8.78 3dwoX1 LYS 131 HA -0.23 0.13 0.30 -0.75 4.32 3.78 3dwoX1 LYS 131 HB2 -0.21 -0.01 0.06 -0.04 1.87 1.66 3dwoX1 LYS 131 HB3 -0.08 -0.01 0.10 -0.04 1.79 1.76 3dwoX1 LYS 131 HG2 -0.03 0.02 0.05 -0.04 1.46 1.46 3dwoX1 LYS 131 HG3 -0.47 0.02 -0.36 -0.04 1.46 0.61 3dwoX1 LYS 131 HD2 0.20 0.05 -0.24 -0.04 1.69 1.66 3dwoX1 LYS 131 HD3 -0.07 -0.10 -0.08 -0.04 1.68 1.39 3dwoX1 LYS 131 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.86 3dwoX1 LYS 131 HE3 0.16 -0.08 -0.22 -0.04 2.99 2.81 3dwoX1 GLY 132 H -2.47 0.08 -0.47 -0.55 8.43 5.02 3dwoX1 GLY 132 HA2 -0.78 0.19 0.73 -0.51 4.01 3.64 3dwoX1 GLY 132 HA3 -2.36 0.05 0.22 -0.51 4.01 1.42 3dwoX1 ARG 133 H -0.77 0.54 -0.36 -0.55 8.46 7.32 3dwoX1 ARG 133 HA 0.14 0.26 0.29 -0.75 4.34 4.28 3dwoX1 ARG 133 HB2 0.12 -0.06 0.06 -0.04 1.90 1.97 3dwoX1 ARG 133 HB3 0.11 0.07 -0.00 -0.04 1.80 1.94 3dwoX1 ARG 133 HG2 -0.15 0.09 -0.06 -0.04 1.67 1.51 3dwoX1 ARG 133 HG3 -0.04 -0.12 -0.22 -0.04 1.67 1.25 3dwoX1 ARG 133 HD2 0.09 -0.04 -0.01 -0.04 3.22 3.22 3dwoX1 ARG 133 HD3 0.07 0.00 -0.04 -0.04 3.22 3.21 3dwoX1 ASP 134 H -0.16 0.13 -0.42 -0.55 8.40 7.40 3dwoX1 ASP 134 HA -0.12 0.17 0.46 -0.75 4.63 4.38 3dwoX1 ASP 134 HB2 -0.26 -0.00 -0.06 -0.04 2.71 2.35 3dwoX1 ASP 134 HB3 -0.37 0.11 0.08 -0.04 2.70 2.48 3dwoX1 PHE 135 H 0.07 0.41 -0.39 -0.55 8.34 7.88 3dwoX1 PHE 135 HA -0.03 0.19 0.89 -0.75 4.62 4.91 3dwoX1 PHE 135 HB2 -0.16 0.11 0.04 -0.04 3.15 3.10 3dwoX1 PHE 135 HB3 -0.03 -0.06 -0.03 -0.04 3.06 2.90 3dwoX1 PHE 135 HD2 -0.16 -0.01 -0.15 -0.04 7.28 6.91 3dwoX1 PHE 135 HE2 -0.09 -0.01 -0.44 -0.04 7.38 6.80 3dwoX1 PHE 135 HZ -0.04 0.09 -0.95 -0.04 7.32 6.38 3dwoX1 ALA 136 H 0.22 0.33 0.07 -0.55 8.40 8.47 3dwoX1 ALA 136 HA 0.21 0.11 0.43 -0.75 4.34 4.34 3dwoX1 ALA 136 HB3 0.29 0.04 -0.19 -0.04 1.41 1.52 3dwoX1 VAL 137 H 0.27 0.43 0.12 -0.55 8.24 8.50 3dwoX1 VAL 137 HA 0.45 0.17 0.74 -0.75 4.13 4.74 3dwoX1 VAL 137 HB 0.22 -0.13 0.01 -0.04 2.12 2.18 3dwoX1 VAL 137 HG13 0.21 0.02 -0.08 -0.04 0.97 1.08 3dwoX1 VAL 137 HG23 0.27 -0.01 -0.14 -0.04 0.95 1.03 3dwoX1 ASP 138 H 0.22 0.11 0.24 -0.55 8.40 8.41 3dwoX1 ASP 138 HA 0.12 0.42 1.28 -0.75 4.63 5.71 3dwoX1 ASP 138 HB2 0.38 -0.10 0.09 -0.04 2.71 3.04 3dwoX1 ASP 138 HB3 0.21 0.05 -0.02 -0.04 2.70 2.90 3dwoX1 THR 139 H 0.06 0.62 0.37 -0.55 8.28 8.79 3dwoX1 THR 139 HA 0.07 0.24 0.98 -0.75 4.39 4.94 3dwoX1 THR 139 HB 0.05 0.05 0.17 -0.04 4.32 4.55 3dwoX1 THR 139 HG23 -0.03 -0.01 -0.15 -0.04 1.22 0.99 3dwoX1 LYS 140 H 0.07 0.65 0.33 -0.55 8.42 8.92 3dwoX1 LYS 140 HA -0.10 0.28 1.01 -0.75 4.32 4.76 3dwoX1 LYS 140 HB2 -0.04 0.02 -0.05 -0.04 1.87 1.76 3dwoX1 LYS 140 HB3 0.11 -0.07 0.08 -0.04 1.79 1.86 3dwoX1 LYS 140 HG2 -0.07 -0.05 -0.07 -0.04 1.46 1.23 3dwoX1 LYS 140 HG3 -0.02 -0.04 -0.28 -0.04 1.46 1.09 3dwoX1 LYS 140 HD2 -0.13 0.10 0.08 -0.04 1.69 1.71 3dwoX1 LYS 140 HD3 -0.17 -0.01 0.04 -0.04 1.68 1.49 3dwoX1 LYS 140 HE2 -0.06 -0.03 -0.21 -0.04 2.99 2.64 3dwoX1 LYS 140 HE3 -0.12 0.03 -0.10 -0.04 2.99 2.77 3dwoX1 ILE 141 H -0.11 0.68 0.35 -0.55 8.25 8.62 3dwoX1 ILE 141 HA -0.05 0.27 1.08 -0.75 4.18 4.73 3dwoX1 ILE 141 HB -0.11 -0.06 0.02 -0.04 1.89 1.70 3dwoX1 ILE 141 HG12 -0.43 -0.00 -0.15 -0.04 1.49 0.87 3dwoX1 ILE 141 HG13 -0.16 0.08 -0.28 -0.04 1.21 0.81 3dwoX1 ILE 141 HG23 -0.12 0.00 -0.13 -0.04 0.93 0.64 3dwoX1 ILE 141 HD13 -0.16 -0.04 -0.30 -0.04 0.88 0.34 3dwoX1 GLU 142 H -0.02 0.56 0.32 -0.55 8.60 8.92 3dwoX1 GLU 142 HA -0.00 0.29 0.72 -0.75 4.29 4.54 3dwoX1 GLU 142 HB2 -0.04 0.04 -0.01 -0.04 2.09 2.03 3dwoX1 GLU 142 HB3 -0.02 -0.08 0.07 -0.04 1.99 1.91 3dwoX1 GLU 142 HG2 -0.01 -0.08 -0.22 -0.04 2.34 1.99 3dwoX1 GLU 142 HG3 -0.00 0.16 0.13 -0.04 2.34 2.58 3dwoX1 THR 143 H 0.01 0.80 0.32 -0.55 8.28 8.87 3dwoX1 THR 143 HA -0.00 0.32 1.16 -0.75 4.39 5.11 3dwoX1 THR 143 HB 0.02 -0.21 0.17 -0.04 4.32 4.26 3dwoX1 THR 143 HG23 -0.00 -0.01 -0.24 -0.04 1.22 0.93 3dwoX1 ILE 144 H -0.02 0.63 0.42 -0.55 8.25 8.73 3dwoX1 ILE 144 HA -0.05 0.33 1.24 -0.75 4.18 4.94 3dwoX1 ILE 144 HB -0.02 -0.05 0.18 -0.04 1.89 1.95 3dwoX1 ILE 144 HG12 -0.02 0.10 -0.01 -0.04 1.49 1.52 3dwoX1 ILE 144 HG13 -0.01 -0.07 -0.26 -0.04 1.21 0.82 3dwoX1 ILE 144 HG23 -0.05 0.01 -0.02 -0.04 0.93 0.83 3dwoX1 ILE 144 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.80 3dwoX1 GLY 145 H -0.11 0.71 0.37 -0.55 8.43 8.85 3dwoX1 GLY 145 HA2 -0.05 0.31 1.21 -0.51 4.01 4.97 3dwoX1 GLY 145 HA3 -0.10 -0.04 0.23 -0.51 4.01 3.59 3dwoX1 LEU 146 H -0.03 0.63 0.41 -0.55 8.37 8.83 3dwoX1 LEU 146 HA -0.06 0.25 1.09 -0.75 4.35 4.88 3dwoX1 LEU 146 HB2 -0.01 -0.03 0.24 -0.04 1.64 1.81 3dwoX1 LEU 146 HB3 -0.00 0.01 0.13 -0.04 1.64 1.74 3dwoX1 LEU 146 HG -0.03 0.00 -0.05 -0.04 1.64 1.52 3dwoX1 LEU 146 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 3dwoX1 LEU 146 HD23 -0.04 0.03 0.02 -0.04 0.89 0.85 3dwoX1 THR 147 H -0.01 0.63 0.44 -0.55 8.28 8.79 3dwoX1 THR 147 HA 0.11 0.29 1.31 -0.75 4.39 5.34 3dwoX1 THR 147 HB 0.10 -0.08 -0.05 -0.04 4.32 4.26 3dwoX1 THR 147 HG23 0.52 0.04 -0.23 -0.04 1.22 1.50 3dwoX1 GLY 148 H 0.15 0.58 0.43 -0.55 8.43 9.04 3dwoX1 GLY 148 HA2 -0.10 0.35 1.09 -0.51 4.01 4.83 3dwoX1 GLY 148 HA3 0.07 -0.06 0.47 -0.51 4.01 3.99 3dwoX1 SER 149 H -0.24 0.62 0.51 -0.55 8.46 8.80 3dwoX1 SER 149 HA 0.00 0.17 1.20 -0.75 4.49 5.11 3dwoX1 SER 149 HB2 0.08 -0.03 0.06 -0.04 3.95 4.02 3dwoX1 SER 149 HB3 0.24 0.02 -0.10 -0.04 3.93 4.05 3dwoX1 LEU 150 H 0.05 0.75 0.51 -0.55 8.37 9.14 3dwoX1 LEU 150 HA 0.20 0.32 1.13 -0.75 4.35 5.25 3dwoX1 LEU 150 HB2 0.16 -0.04 -0.05 -0.04 1.64 1.66 3dwoX1 LEU 150 HB3 0.15 -0.06 0.08 -0.04 1.64 1.77 3dwoX1 LEU 150 HG 0.34 0.04 0.09 -0.04 1.64 2.07 3dwoX1 LEU 150 HD13 0.25 0.05 0.12 -0.04 0.93 1.31 3dwoX1 LEU 150 HD23 0.04 -0.02 -0.02 -0.04 0.89 0.85 3dwoX1 SER 151 H 0.20 0.42 0.38 -0.55 8.46 8.91 3dwoX1 SER 151 HA 0.09 0.20 1.16 -0.75 4.49 5.18 3dwoX1 SER 151 HB2 -0.02 0.05 0.07 -0.04 3.95 4.01 3dwoX1 SER 151 HB3 0.05 0.17 -0.11 -0.04 3.93 4.00 3dwoX1 PHE 152 H 0.06 0.66 0.36 -0.55 8.34 8.87 3dwoX1 PHE 152 HA -0.45 0.45 1.13 -0.75 4.62 4.99 3dwoX1 PHE 152 HB2 -0.12 -0.01 -0.07 -0.04 3.15 2.90 3dwoX1 PHE 152 HB3 -0.10 -0.09 0.13 -0.04 3.06 2.96 3dwoX1 PHE 152 HD2 -0.91 -0.06 -0.06 -0.04 7.28 6.21 3dwoX1 PHE 152 HE2 -0.16 -0.06 -0.04 -0.04 7.38 7.07 3dwoX1 PHE 152 HZ -0.06 -0.03 0.00 -0.04 7.32 7.19 3dwoX1 LYS 153 H -0.73 0.56 0.31 -0.55 8.42 8.01 3dwoX1 LYS 153 HA -0.40 0.00 0.89 -0.75 4.32 4.05 3dwoX1 LYS 153 HB2 -0.45 0.02 0.10 -0.04 1.87 1.49 3dwoX1 LYS 153 HB3 -0.45 -0.01 0.27 -0.04 1.79 1.56 3dwoX1 LYS 153 HG2 -0.23 -0.10 -0.19 -0.04 1.46 0.89 3dwoX1 LYS 153 HG3 -0.27 0.10 0.14 -0.04 1.46 1.39 3dwoX1 LYS 153 HD2 -0.17 -0.07 0.00 -0.04 1.69 1.41 3dwoX1 LYS 153 HD3 -0.65 0.06 -0.04 -0.04 1.68 1.00 3dwoX1 LYS 153 HE2 -0.25 0.07 0.03 -0.04 2.99 2.80 3dwoX1 LYS 153 HE3 -0.15 -0.09 0.00 -0.04 2.99 2.71 3dwoX1 VAL 154 H -0.17 0.33 0.51 -0.55 8.24 8.36 3dwoX1 VAL 154 HA -0.18 0.09 0.69 -0.75 4.13 3.98 3dwoX1 VAL 154 HB 0.32 -0.02 0.07 -0.04 2.12 2.44 3dwoX1 VAL 154 HG13 0.17 -0.02 -0.07 -0.04 0.97 1.02 3dwoX1 VAL 154 HG23 0.26 0.00 -0.00 -0.04 0.95 1.17 3dwoX1 ASN 155 H 0.08 0.55 0.38 -0.55 8.53 9.00 3dwoX1 ASN 155 HA 0.03 0.25 0.78 -0.75 4.76 5.06 3dwoX1 ASN 155 HB2 0.22 -0.13 0.11 -0.04 2.88 3.03 3dwoX1 ASN 155 HB3 0.11 -0.08 0.23 -0.04 2.79 3.02 3dwoX1 ASN 155 HD21 0.04 0.04 -0.06 -0.04 7.03 7.01 3dwoX1 ASN 155 HD22 0.14 -0.03 -0.06 -0.04 7.74 7.75 3dwoX1 ASP 156 H 0.09 0.19 0.17 -0.55 8.40 8.31 3dwoX1 ASP 156 HA 0.17 0.22 0.62 -0.75 4.63 4.89 3dwoX1 ASP 156 HB2 0.08 -0.01 0.08 -0.04 2.71 2.82 3dwoX1 ASP 156 HB3 0.10 0.05 0.17 -0.04 2.70 2.98 3dwoX1 ASN 157 H 0.22 -0.13 -0.31 -0.55 8.53 7.77 3dwoX1 ASN 157 HA 0.12 0.27 0.91 -0.75 4.76 5.30 3dwoX1 ASN 157 HB2 0.29 -0.05 -0.01 -0.04 2.88 3.06 3dwoX1 ASN 157 HB3 0.18 0.12 0.11 -0.04 2.79 3.16 3dwoX1 ASN 157 HD21 0.07 0.02 -0.02 -0.04 7.03 7.06 3dwoX1 ASN 157 HD22 0.13 -0.02 -0.00 -0.04 7.74 7.81 3dwoX1 PHE 158 H 0.36 0.16 -0.10 -0.55 8.34 8.20 3dwoX1 PHE 158 HA 0.30 0.46 0.90 -0.75 4.62 5.53 3dwoX1 PHE 158 HB2 0.21 0.05 -0.22 -0.04 3.15 3.14 3dwoX1 PHE 158 HB3 0.10 -0.13 0.03 -0.04 3.06 3.03 3dwoX1 PHE 158 HD2 0.10 -0.02 0.00 -0.04 7.28 7.32 3dwoX1 PHE 158 HE2 0.02 -0.03 -0.07 -0.04 7.38 7.26 3dwoX1 PHE 158 HZ 0.00 -0.02 -0.00 -0.04 7.32 7.26 3dwoX1 SER 159 H -0.64 0.53 0.43 -0.55 8.46 8.23 3dwoX1 SER 159 HA -0.24 0.02 0.97 -0.75 4.49 4.49 3dwoX1 SER 159 HB2 -0.23 0.11 0.06 -0.04 3.95 3.85 3dwoX1 SER 159 HB3 -0.27 0.05 -0.13 -0.04 3.93 3.54 3dwoX1 LEU 160 H -0.09 0.65 0.48 -0.55 8.37 8.87 3dwoX1 LEU 160 HA -0.10 0.26 1.19 -0.75 4.35 4.94 3dwoX1 LEU 160 HB2 0.10 -0.01 0.14 -0.04 1.64 1.83 3dwoX1 LEU 160 HB3 0.04 0.03 0.23 -0.04 1.64 1.91 3dwoX1 LEU 160 HG -0.00 -0.09 -0.18 -0.04 1.64 1.33 3dwoX1 LEU 160 HD13 0.17 0.00 0.00 -0.04 0.93 1.07 3dwoX1 LEU 160 HD23 0.05 0.05 0.07 -0.04 0.89 1.01 3dwoX1 GLY 161 H 0.02 0.52 0.49 -0.55 8.43 8.92 3dwoX1 GLY 161 HA2 0.05 0.30 0.92 -0.51 4.01 4.78 3dwoX1 GLY 161 HA3 0.04 -0.15 0.15 -0.51 4.01 3.53 3dwoX1 ALA 162 H 0.01 0.70 0.46 -0.55 8.40 9.02 3dwoX1 ALA 162 HA -0.15 0.22 1.02 -0.75 4.34 4.68 3dwoX1 ALA 162 HB3 -0.03 0.00 0.09 -0.04 1.41 1.43 3dwoX1 GLY 163 H -0.64 0.62 0.52 -0.55 8.43 8.39 3dwoX1 GLY 163 HA2 -0.22 0.12 0.94 -0.51 4.01 4.34 3dwoX1 GLY 163 HA3 -0.78 0.06 0.47 -0.51 4.01 3.25 3dwoX1 VAL 164 H -0.07 0.66 0.51 -0.55 8.24 8.79 3dwoX1 VAL 164 HA -0.31 0.30 1.24 -0.75 4.13 4.61 3dwoX1 VAL 164 HB -0.02 -0.03 0.07 -0.04 2.12 2.10 3dwoX1 VAL 164 HG13 0.02 -0.00 0.14 -0.04 0.97 1.09 3dwoX1 VAL 164 HG23 -0.38 0.01 -0.03 -0.04 0.95 0.50 3dwoX1 ILE 165 H -0.09 0.70 0.40 -0.55 8.25 8.70 3dwoX1 ILE 165 HA 0.12 0.27 1.14 -0.75 4.18 4.96 3dwoX1 ILE 165 HB 0.37 0.01 -0.16 -0.04 1.89 2.07 3dwoX1 ILE 165 HG12 0.02 -0.03 -0.54 -0.04 1.49 0.90 3dwoX1 ILE 165 HG13 -0.00 0.04 -0.25 -0.04 1.21 0.96 3dwoX1 ILE 165 HG23 0.18 0.01 -0.06 -0.04 0.93 1.02 3dwoX1 ILE 165 HD13 -0.02 -0.01 -0.21 -0.04 0.88 0.61 3dwoX1 ILE 166 H 0.01 0.79 0.38 -0.55 8.25 8.87 3dwoX1 ILE 166 HA -0.03 0.11 0.90 -0.75 4.18 4.40 3dwoX1 ILE 166 HB -0.00 -0.03 0.27 -0.04 1.89 2.09 3dwoX1 ILE 166 HG12 -0.00 0.03 -0.02 -0.04 1.49 1.45 3dwoX1 ILE 166 HG13 0.01 -0.02 0.01 -0.04 1.21 1.17 3dwoX1 ILE 166 HG23 -0.00 -0.00 -0.09 -0.04 0.93 0.80 3dwoX1 ILE 166 HD13 -0.03 0.01 -0.08 -0.04 0.88 0.74 3dwoX1 GLN 167 H -0.01 0.70 0.33 -0.55 8.47 8.94 3dwoX1 GLN 167 HA -0.02 0.20 1.05 -0.75 4.36 4.85 3dwoX1 GLN 167 HB2 0.00 -0.06 -0.14 -0.04 2.15 1.91 3dwoX1 GLN 167 HB3 0.00 0.16 0.11 -0.04 2.02 2.25 3dwoX1 GLN 167 HG2 -0.00 0.01 -0.17 -0.04 2.40 2.19 3dwoX1 GLN 167 HG3 0.01 -0.02 -0.16 -0.04 2.39 2.18 3dwoX1 GLN 167 HE21 0.01 -0.06 -0.19 -0.04 6.97 6.69 3dwoX1 GLN 167 HE22 0.01 0.13 -0.05 -0.04 7.69 7.74 3dwoX1 ARG 168 H -0.01 0.64 0.40 -0.55 8.46 8.93 3dwoX1 ARG 168 HA 0.00 0.30 1.22 -0.75 4.34 5.10 3dwoX1 ARG 168 HB2 -0.00 -0.04 0.03 -0.04 1.90 1.85 3dwoX1 ARG 168 HB3 -0.01 0.05 0.26 -0.04 1.80 2.06 3dwoX1 ARG 168 HG2 -0.00 -0.05 -0.02 -0.04 1.67 1.55 3dwoX1 ARG 168 HG3 -0.00 -0.01 -0.26 -0.04 1.67 1.36 3dwoX1 ARG 168 HD2 0.00 0.24 0.01 -0.04 3.22 3.42 3dwoX1 ARG 168 HD3 0.00 -0.06 -0.06 -0.04 3.22 3.06 3dwoX1 THR 169 H 0.01 0.75 0.42 -0.55 8.28 8.91 3dwoX1 THR 169 HA 0.00 0.33 1.32 -0.75 4.39 5.29 3dwoX1 THR 169 HB 0.01 -0.06 0.06 -0.04 4.32 4.29 3dwoX1 THR 169 HG23 0.01 0.01 -0.26 -0.04 1.22 0.93 3dwoX1 SER 170 H -0.00 0.66 0.44 -0.55 8.46 9.01 3dwoX1 SER 170 HA 0.02 0.19 1.15 -0.75 4.49 5.10 3dwoX1 SER 170 HB2 0.02 0.01 0.12 -0.04 3.95 4.06 3dwoX1 SER 170 HB3 0.01 -0.05 0.02 -0.04 3.93 3.87 3dwoX1 GLY 171 H 0.04 0.80 0.43 -0.55 8.43 9.15 3dwoX1 GLY 171 HA2 0.01 0.34 1.08 -0.51 4.01 4.93 3dwoX1 GLY 171 HA3 -0.01 -0.05 0.32 -0.51 4.01 3.77 3dwoX1 PHE 172 H 0.08 0.69 0.42 -0.55 8.34 8.98 3dwoX1 PHE 172 HA 0.01 0.39 1.05 -0.75 4.62 5.32 3dwoX1 PHE 172 HB2 -0.01 -0.01 -0.07 -0.04 3.15 3.02 3dwoX1 PHE 172 HB3 -0.02 -0.06 0.08 -0.04 3.06 3.02 3dwoX1 PHE 172 HD2 0.01 -0.04 -0.20 -0.04 7.28 7.02 3dwoX1 PHE 172 HE2 0.04 -0.06 -0.16 -0.04 7.38 7.16 3dwoX1 PHE 172 HZ 0.05 -0.03 -0.09 -0.04 7.32 7.20 3dwoX1 VAL 173 H -0.85 0.55 0.36 -0.55 8.24 7.76 3dwoX1 VAL 173 HA -0.14 0.34 1.00 -0.75 4.13 4.57 3dwoX1 VAL 173 HB -0.16 -0.07 0.02 -0.04 2.12 1.86 3dwoX1 VAL 173 HG13 -0.06 0.00 -0.23 -0.04 0.97 0.64 3dwoX1 VAL 173 HG23 -0.04 0.01 -0.06 -0.04 0.95 0.83 3dwoX1 SER 174 H -0.01 0.65 0.44 -0.55 8.46 8.98 3dwoX1 SER 174 HA -0.08 0.47 1.14 -0.75 4.49 5.26 3dwoX1 SER 174 HB2 0.17 0.04 0.13 -0.04 3.95 4.25 3dwoX1 SER 174 HB3 0.24 -0.03 0.02 -0.04 3.93 4.11 3dwoX1 GLN 175 H 0.06 0.56 0.33 -0.55 8.47 8.87 3dwoX1 GLN 175 HA 0.12 0.02 0.49 -0.75 4.36 4.24 3dwoX1 GLN 175 HB2 0.05 0.11 -0.30 -0.04 2.15 1.97 3dwoX1 GLN 175 HB3 -0.00 -0.09 -0.21 -0.04 2.02 1.68 3dwoX1 GLN 175 HG2 -0.04 0.17 -0.29 -0.04 2.40 2.20 3dwoX1 GLN 175 HG3 0.02 -0.07 -0.52 -0.04 2.39 1.78 3dwoX1 GLN 175 HE21 -0.09 -0.15 0.03 -0.04 6.97 6.72 3dwoX1 GLN 175 HE22 -0.17 0.70 0.17 -0.04 7.69 8.34 3dwoX1 ASN 176 H 0.06 0.66 0.18 -0.55 8.53 8.89 3dwoX1 ASN 176 HA 0.06 0.08 0.74 -0.75 4.76 4.88 3dwoX1 ASN 176 HB2 0.09 0.04 -0.02 -0.04 2.88 2.94 3dwoX1 ASN 176 HB3 0.00 0.01 -0.33 -0.04 2.79 2.43 3dwoX1 ASN 176 HD21 -0.01 -0.04 -0.22 -0.04 7.03 6.72 3dwoX1 ASN 176 HD22 -0.03 -0.03 -0.31 -0.04 7.74 7.32 3dwoX1 LEU 177 H -0.02 0.56 0.41 -0.55 8.37 8.77 3dwoX1 LEU 177 HA -0.08 0.28 0.86 -0.75 4.35 4.67 3dwoX1 LEU 177 HB2 -0.05 -0.13 0.05 -0.04 1.64 1.46 3dwoX1 LEU 177 HB3 -0.07 -0.01 -0.07 -0.04 1.64 1.45 3dwoX1 LEU 177 HG -0.03 0.02 -0.10 -0.04 1.64 1.48 3dwoX1 LEU 177 HD13 -0.07 -0.01 -0.11 -0.04 0.93 0.69 3dwoX1 LEU 177 HD23 -0.09 0.08 -0.20 -0.04 0.89 0.64 3dwoX1 ASP 178 H -0.06 0.35 -0.04 -0.55 8.40 8.10 3dwoX1 ASP 178 HA -0.03 0.20 0.71 -0.75 4.63 4.76 3dwoX1 ASP 178 HB2 -0.01 0.12 -0.02 -0.04 2.71 2.76 3dwoX1 ASP 178 HB3 -0.01 0.08 0.20 -0.04 2.70 2.93 3dwoX1 LEU 179 H -0.08 0.17 -0.12 -0.55 8.37 7.79 3dwoX1 LEU 179 HA -0.07 0.16 0.30 -0.75 4.35 3.98 3dwoX1 LEU 179 HB2 -0.25 -0.08 0.00 -0.04 1.64 1.27 3dwoX1 LEU 179 HB3 -0.20 0.09 -0.06 -0.04 1.64 1.43 3dwoX1 LEU 179 HG -0.12 -0.08 -0.05 -0.04 1.64 1.34 3dwoX1 LEU 179 HD13 -0.12 0.03 -0.04 -0.04 0.93 0.76 3dwoX1 LEU 179 HD23 -0.07 0.02 -0.12 -0.04 0.89 0.67 3dwoX1 TYR 180 H -0.03 0.01 -0.16 -0.55 8.29 7.57 3dwoX1 TYR 180 HA -0.24 0.14 0.47 -0.75 4.56 4.18 3dwoX1 TYR 180 HB2 -0.03 -0.16 0.10 -0.04 3.06 2.93 3dwoX1 TYR 180 HB3 0.04 0.16 -0.10 -0.04 2.98 3.04 3dwoX1 TYR 180 HD2 -0.77 -0.06 0.05 -0.04 7.15 6.32 3dwoX1 TYR 180 HE2 -0.42 0.04 -0.02 -0.04 6.85 6.41 3dwoX1 ALA 181 H 0.11 0.02 -0.22 -0.55 8.40 7.76 3dwoX1 ALA 181 HA -0.06 0.13 0.40 -0.75 4.34 4.05 3dwoX1 ALA 181 HB3 0.08 0.05 0.16 -0.04 1.41 1.66 3dwoX1 SER 182 H -0.00 0.36 -0.17 -0.55 8.46 8.10 3dwoX1 SER 182 HA 0.01 0.20 0.41 -0.75 4.49 4.36 3dwoX1 SER 182 HB2 0.02 -0.00 0.09 -0.04 3.95 4.01 3dwoX1 SER 182 HB3 0.10 -0.02 -0.01 -0.04 3.93 3.96 3dwoX1 ALA 183 H 0.05 0.46 -0.19 -0.55 8.40 8.17 3dwoX1 ALA 183 HA 0.03 -0.03 0.38 -0.75 4.34 3.96 3dwoX1 ALA 183 HB3 0.11 0.03 0.10 -0.04 1.41 1.60 3dwoX1 ALA 184 H 0.15 0.49 -0.11 -0.55 8.40 8.38 3dwoX1 ALA 184 HA -0.02 0.03 0.40 -0.75 4.34 4.00 3dwoX1 ALA 184 HB3 -0.26 0.00 0.12 -0.04 1.41 1.24 3dwoX1 ASN 185 H -0.11 0.29 -0.57 -0.55 8.53 7.60 3dwoX1 ASN 185 HA -0.06 0.11 0.73 -0.75 4.76 4.78 3dwoX1 ASN 185 HB2 -0.02 0.16 0.04 -0.04 2.88 3.02 3dwoX1 ASN 185 HB3 0.01 -0.14 0.13 -0.04 2.79 2.75 3dwoX1 ASN 185 HD21 -0.34 -0.06 -0.11 -0.04 7.03 6.49 3dwoX1 ASN 185 HD22 -0.25 0.24 -0.09 -0.04 7.74 7.60 3dwoX1 SER 186 H -0.09 0.44 -0.29 -0.55 8.46 7.98 3dwoX1 SER 186 HA -0.38 0.07 0.49 -0.75 4.49 3.91 3dwoX1 SER 186 HB2 -0.95 0.22 0.10 -0.04 3.95 3.28 3dwoX1 SER 186 HB3 -0.48 0.08 0.08 -0.04 3.93 3.57 3dwoX1 PRO 187 HA -0.09 0.10 0.61 -0.51 4.44 4.55 3dwoX1 PRO 187 HB2 -0.06 -0.00 0.14 -0.04 2.28 2.32 3dwoX1 PRO 187 HB3 -0.05 -0.03 0.16 -0.04 2.02 2.06 3dwoX1 PRO 187 HG2 -0.17 0.20 0.19 -0.04 2.03 2.21 3dwoX1 PRO 187 HG3 -0.05 -0.04 0.16 -0.04 2.03 2.05 3dwoX1 PRO 187 HD2 -0.91 0.16 0.31 -0.04 3.68 3.20 3dwoX1 PRO 187 HD3 -0.17 0.07 0.23 -0.04 3.65 3.74 3dwoX1 GLY 188 H -0.25 0.15 -0.03 -0.55 8.43 7.75 3dwoX1 GLY 188 HA2 -0.07 0.15 0.99 -0.51 4.01 4.57 3dwoX1 GLY 188 HA3 -0.10 0.32 0.41 -0.51 4.01 4.13 3dwoX1 MET 189 H -0.13 0.04 -0.01 -0.55 8.47 7.83 3dwoX1 MET 189 HA 0.01 0.24 0.93 -0.75 4.52 4.94 3dwoX1 MET 189 HB2 -0.05 -0.08 0.06 -0.04 2.15 2.04 3dwoX1 MET 189 HB3 0.10 -0.05 0.14 -0.04 2.03 2.18 3dwoX1 MET 189 HG2 0.03 0.07 -0.00 -0.04 2.63 2.68 3dwoX1 MET 189 HG3 -0.02 0.01 -0.34 -0.04 2.56 2.16 3dwoX1 MET 189 HE3 0.07 -0.01 0.00 -0.04 2.10 2.13 3dwoX1 GLY 190 H -0.06 0.09 -0.12 -0.55 8.43 7.79 3dwoX1 GLY 190 HA2 -0.04 0.14 0.53 -0.51 4.01 4.13 3dwoX1 GLY 190 HA3 -0.05 0.12 0.32 -0.51 4.01 3.89 3dwoX1 GLY 191 H -0.07 0.23 0.06 -0.55 8.43 8.10 3dwoX1 GLY 191 HA2 -0.06 -0.02 0.35 -0.51 4.01 3.77 3dwoX1 GLY 191 HA3 -0.07 0.21 0.82 -0.51 4.01 4.46 3dwoX1 ILE 192 H -0.27 0.28 -0.27 -0.55 8.25 7.44 3dwoX1 ILE 192 HA -0.22 0.22 0.88 -0.75 4.18 4.31 3dwoX1 ILE 192 HB -0.98 0.01 0.08 -0.04 1.89 0.96 3dwoX1 ILE 192 HG12 -0.12 0.03 -0.10 -0.04 1.49 1.25 3dwoX1 ILE 192 HG13 -0.14 0.01 -0.18 -0.04 1.21 0.86 3dwoX1 ILE 192 HG23 -0.35 -0.02 -0.20 -0.04 0.93 0.32 3dwoX1 ILE 192 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.82 3dwoX1 PRO 193 HA 0.05 0.11 0.45 -0.51 4.44 4.54 3dwoX1 PRO 193 HB2 0.01 -0.00 0.12 -0.04 2.28 2.37 3dwoX1 PRO 193 HB3 0.02 0.04 0.08 -0.04 2.02 2.11 3dwoX1 PRO 193 HG2 -0.06 -0.01 0.07 -0.04 2.03 1.99 3dwoX1 PRO 193 HG3 -0.04 0.02 0.08 -0.04 2.03 2.05 3dwoX1 PRO 193 HD2 -0.14 0.05 0.18 -0.04 3.68 3.73 3dwoX1 PRO 193 HD3 -0.09 0.23 0.17 -0.04 3.65 3.92 3dwoX1 PHE 194 H -0.37 0.48 0.21 -0.55 8.34 8.11 3dwoX1 PHE 194 HA -0.06 0.03 0.33 -0.75 4.62 4.16 3dwoX1 PHE 194 HB2 0.09 0.00 -0.04 -0.04 3.15 3.17 3dwoX1 PHE 194 HB3 -0.24 -0.06 0.02 -0.04 3.06 2.74 3dwoX1 PHE 194 HD2 -0.03 0.03 0.07 -0.04 7.28 7.31 3dwoX1 PHE 194 HE2 0.06 0.05 -0.02 -0.04 7.38 7.42 3dwoX1 PHE 194 HZ 0.07 0.03 0.01 -0.04 7.32 7.39 3dwoX1 PRO 195 HA 0.08 0.07 0.52 -0.51 4.44 4.60 3dwoX1 PRO 195 HB2 0.06 0.08 0.02 -0.04 2.28 2.40 3dwoX1 PRO 195 HB3 0.03 0.06 0.12 -0.04 2.02 2.18 3dwoX1 PRO 195 HG2 -0.02 -0.08 0.06 -0.04 2.03 1.94 3dwoX1 PRO 195 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 3dwoX1 PRO 195 HD2 -0.05 0.01 0.20 -0.04 3.68 3.80 3dwoX1 PRO 195 HD3 0.03 0.19 0.18 -0.04 3.65 4.01 3dwoX1 ALA 196 H 0.07 0.12 0.16 -0.55 8.40 8.20 3dwoX1 ALA 196 HA 0.18 0.04 0.61 -0.75 4.34 4.41 3dwoX1 ALA 196 HB3 0.10 0.02 0.12 -0.04 1.41 1.61 3dwoX1 SER 197 H 0.09 0.11 0.17 -0.55 8.46 8.28 3dwoX1 SER 197 HA 0.05 0.12 0.29 -0.75 4.49 4.19 3dwoX1 SER 197 HB2 -0.00 0.17 -0.17 -0.04 3.95 3.92 3dwoX1 SER 197 HB3 -0.01 -0.03 0.12 -0.04 3.93 3.97 3dwoX1 ASN 198 H 0.14 0.03 -0.29 -0.55 8.53 7.87 3dwoX1 ASN 198 HA 0.30 0.13 0.68 -0.75 4.76 5.13 3dwoX1 ASN 198 HB2 0.09 -0.01 0.07 -0.04 2.88 2.99 3dwoX1 ASN 198 HB3 0.07 -0.02 0.00 -0.04 2.79 2.80 3dwoX1 ASN 198 HD21 0.18 -0.02 -0.14 -0.04 7.03 7.02 3dwoX1 ASN 198 HD22 0.16 0.09 -0.49 -0.04 7.74 7.47 3dwoX1 SER 199 H 0.20 -0.01 0.12 -0.55 8.46 8.23 3dwoX1 SER 199 HA 0.01 0.14 0.74 -0.75 4.49 4.62 3dwoX1 SER 199 HB2 -0.10 -0.04 0.05 -0.04 3.95 3.82 3dwoX1 SER 199 HB3 0.03 0.12 0.06 -0.04 3.93 4.10 3dwoX1 SER 200 H -0.14 0.09 0.13 -0.55 8.46 7.99 3dwoX1 SER 200 HA -0.11 0.30 0.57 -0.75 4.49 4.50 3dwoX1 SER 200 HB2 -0.09 0.04 -0.01 -0.04 3.95 3.85 3dwoX1 SER 200 HB3 -0.04 0.09 -0.34 -0.04 3.93 3.59 3dwoX1 ALA 201 H -0.12 0.55 0.32 -0.55 8.40 8.60 3dwoX1 ALA 201 HA -0.30 0.16 0.77 -0.75 4.34 4.21 3dwoX1 ALA 201 HB3 -0.09 -0.03 -0.20 -0.04 1.41 1.05 3dwoX1 LEU 202 H 0.09 0.69 0.22 -0.55 8.37 8.82 3dwoX1 LEU 202 HA 0.13 0.18 0.82 -0.75 4.35 4.72 3dwoX1 LEU 202 HB2 0.25 0.02 0.08 -0.04 1.64 1.96 3dwoX1 LEU 202 HB3 0.32 -0.05 0.23 -0.04 1.64 2.10 3dwoX1 LEU 202 HG 0.18 0.12 -0.27 -0.04 1.64 1.63 3dwoX1 LEU 202 HD13 0.17 0.01 -0.15 -0.04 0.93 0.92 3dwoX1 LEU 202 HD23 0.24 -0.01 -0.03 -0.04 0.89 1.05 3dwoX1 MET 203 H 0.06 0.80 0.41 -0.55 8.47 9.19 3dwoX1 MET 203 HA 0.08 0.09 0.72 -0.75 4.52 4.65 3dwoX1 MET 203 HB2 -0.02 -0.07 0.02 -0.04 2.15 2.03 3dwoX1 MET 203 HB3 -0.01 0.18 0.16 -0.04 2.03 2.32 3dwoX1 MET 203 HG2 -0.09 0.00 -0.15 -0.04 2.63 2.35 3dwoX1 MET 203 HG3 -0.05 0.01 -0.38 -0.04 2.56 2.10 3dwoX1 MET 203 HE3 -0.32 -0.01 -0.14 -0.04 2.10 1.59 3dwoX1 ARG 204 H 0.11 0.58 0.42 -0.55 8.46 9.01 3dwoX1 ARG 204 HA -0.13 0.28 1.13 -0.75 4.34 4.86 3dwoX1 ARG 204 HB2 0.16 -0.04 0.15 -0.04 1.90 2.13 3dwoX1 ARG 204 HB3 0.24 0.00 -0.02 -0.04 1.80 1.98 3dwoX1 ARG 204 HG2 0.24 0.02 -0.11 -0.04 1.67 1.78 3dwoX1 ARG 204 HG3 0.19 0.04 -0.40 -0.04 1.67 1.46 3dwoX1 ARG 204 HD2 0.31 0.01 -0.06 -0.04 3.22 3.43 3dwoX1 ARG 204 HD3 0.22 -0.02 -0.07 -0.04 3.22 3.31 3dwoX1 VAL 205 H -0.47 0.77 0.39 -0.55 8.24 8.37 3dwoX1 VAL 205 HA 0.03 0.26 1.20 -0.75 4.13 4.86 3dwoX1 VAL 205 HB -0.16 -0.05 0.11 -0.04 2.12 1.98 3dwoX1 VAL 205 HG13 -0.00 0.00 -0.22 -0.04 0.97 0.71 3dwoX1 VAL 205 HG23 -0.06 0.00 -0.20 -0.04 0.95 0.65 3dwoX1 LYS 206 H 0.08 0.66 0.31 -0.55 8.42 8.92 3dwoX1 LYS 206 HA 0.18 0.31 1.11 -0.75 4.32 5.17 3dwoX1 LYS 206 HB2 0.39 -0.02 -0.04 -0.04 1.87 2.15 3dwoX1 LYS 206 HB3 0.19 -0.06 0.17 -0.04 1.79 2.04 3dwoX1 LYS 206 HG2 0.13 -0.07 -0.02 -0.04 1.46 1.46 3dwoX1 LYS 206 HG3 0.13 0.05 -0.22 -0.04 1.46 1.38 3dwoX1 LYS 206 HD2 0.10 -0.01 -0.03 -0.04 1.69 1.70 3dwoX1 LYS 206 HD3 0.31 0.11 0.07 -0.04 1.68 2.14 3dwoX1 LYS 206 HE2 -0.06 -0.00 -0.05 -0.04 2.99 2.84 3dwoX1 LYS 206 HE3 0.17 -0.03 -0.05 -0.04 2.99 3.05 3dwoX1 VAL 207 H 0.06 0.72 0.34 -0.55 8.24 8.81 3dwoX1 VAL 207 HA 0.02 0.23 0.79 -0.75 4.13 4.41 3dwoX1 VAL 207 HB -0.00 -0.09 -0.32 -0.04 2.12 1.67 3dwoX1 VAL 207 HG13 -0.01 -0.03 -0.59 -0.04 0.97 0.30 3dwoX1 VAL 207 HG23 0.00 0.01 -0.22 -0.04 0.95 0.70 3dwoX1 ASP 208 H 0.00 0.67 0.48 -0.55 8.40 9.01 3dwoX1 ASP 208 HA 0.01 0.31 1.02 -0.75 4.63 5.22 3dwoX1 ASP 208 HB2 0.02 -0.02 0.08 -0.04 2.71 2.75 3dwoX1 ASP 208 HB3 0.01 0.01 0.17 -0.04 2.70 2.84 3dwoX1 ASN 209 H 0.01 0.57 0.41 -0.55 8.53 8.98 3dwoX1 ASN 209 HA 0.01 0.05 0.59 -0.75 4.76 4.65 3dwoX1 ASN 209 HB2 0.01 0.11 -0.14 -0.04 2.88 2.82 3dwoX1 ASN 209 HB3 0.02 -0.06 -0.21 -0.04 2.79 2.49 3dwoX1 ASN 209 HD21 0.02 0.03 -0.17 -0.04 7.03 6.88 3dwoX1 ASN 209 HD22 0.02 -0.05 -0.27 -0.04 7.74 7.39 3dwoX1 THR 210 H 0.01 0.24 0.24 -0.55 8.28 8.22 3dwoX1 THR 210 HA 0.01 0.50 1.25 -0.75 4.39 5.39 3dwoX1 THR 210 HB 0.01 -0.06 0.18 -0.04 4.32 4.41 3dwoX1 THR 210 HG23 0.00 0.01 -0.10 -0.04 1.22 1.09 3dwoX1 SER 211 H 0.01 0.61 0.39 -0.55 8.46 8.92 3dwoX1 SER 211 HA 0.02 0.09 0.69 -0.75 4.49 4.53 3dwoX1 SER 211 HB2 0.03 0.03 0.19 -0.04 3.95 4.16 3dwoX1 SER 211 HB3 0.02 -0.04 -0.10 -0.04 3.93 3.77 3dwoX1 PRO 212 HA -0.09 0.29 0.97 -0.51 4.44 5.10 3dwoX1 PRO 212 HB2 -0.09 0.00 0.02 -0.04 2.28 2.17 3dwoX1 PRO 212 HB3 -0.12 0.02 0.12 -0.04 2.02 1.99 3dwoX1 PRO 212 HG2 0.07 0.02 0.11 -0.04 2.03 2.18 3dwoX1 PRO 212 HG3 0.01 0.02 0.07 -0.04 2.03 2.10 3dwoX1 PRO 212 HD2 0.05 0.10 0.29 -0.04 3.68 4.08 3dwoX1 PRO 212 HD3 0.03 0.12 0.32 -0.04 3.65 4.08 3dwoX1 GLY 213 H -0.25 0.55 0.51 -0.55 8.43 8.68 3dwoX1 GLY 213 HA2 -0.03 0.16 0.90 -0.51 4.01 4.53 3dwoX1 GLY 213 HA3 -0.01 0.06 0.32 -0.51 4.01 3.86 3dwoX1 PHE 214 H 0.18 0.25 0.23 -0.55 8.34 8.45 3dwoX1 PHE 214 HA -0.02 0.31 1.23 -0.75 4.62 5.39 3dwoX1 PHE 214 HB2 0.01 -0.06 0.13 -0.04 3.15 3.20 3dwoX1 PHE 214 HB3 -0.06 0.05 0.18 -0.04 3.06 3.18 3dwoX1 PHE 214 HD2 -0.03 0.05 0.01 -0.04 7.28 7.28 3dwoX1 PHE 214 HE2 0.01 0.00 -0.05 -0.04 7.38 7.30 3dwoX1 PHE 214 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.25 3dwoX1 PHE 215 H -0.38 0.57 0.46 -0.55 8.34 8.43 3dwoX1 PHE 215 HA -0.21 0.11 0.92 -0.75 4.62 4.69 3dwoX1 PHE 215 HB2 -1.09 0.12 0.15 -0.04 3.15 2.29 3dwoX1 PHE 215 HB3 -0.68 -0.02 0.03 -0.04 3.06 2.35 3dwoX1 PHE 215 HD2 -0.21 -0.04 -0.35 -0.04 7.28 6.64 3dwoX1 PHE 215 HE2 0.05 0.01 -0.37 -0.04 7.38 7.02 3dwoX1 PHE 215 HZ 0.16 0.03 -0.18 -0.04 7.32 7.30 3dwoX1 ALA 216 H -0.04 0.71 0.51 -0.55 8.40 9.04 3dwoX1 ALA 216 HA -0.05 0.13 0.82 -0.75 4.34 4.48 3dwoX1 ALA 216 HB3 0.04 0.00 0.16 -0.04 1.41 1.57 3dwoX1 GLY 217 H 0.04 0.56 0.48 -0.55 8.43 8.96 3dwoX1 GLY 217 HA2 0.08 0.22 0.89 -0.51 4.01 4.69 3dwoX1 GLY 217 HA3 0.05 -0.07 0.45 -0.51 4.01 3.92 3dwoX1 ALA 218 H 0.14 0.72 0.49 -0.55 8.40 9.20 3dwoX1 ALA 218 HA -0.08 0.26 1.02 -0.75 4.34 4.79 3dwoX1 ALA 218 HB3 0.15 0.00 0.09 -0.04 1.41 1.61 3dwoX1 VAL 219 H -0.20 0.53 0.33 -0.55 8.24 8.36 3dwoX1 VAL 219 HA 0.17 0.29 1.10 -0.75 4.13 4.93 3dwoX1 VAL 219 HB 0.21 -0.03 -0.15 -0.04 2.12 2.10 3dwoX1 VAL 219 HG13 0.06 0.04 -0.26 -0.04 0.97 0.76 3dwoX1 VAL 219 HG23 0.12 -0.04 -0.33 -0.04 0.95 0.66 3dwoX1 TRP 220 H 0.30 0.73 0.30 -0.55 7.97 8.76 3dwoX1 TRP 220 HA 0.24 0.39 1.05 -0.75 4.62 5.54 3dwoX1 TRP 220 HB2 0.36 -0.02 -0.07 -0.04 3.23 3.45 3dwoX1 TRP 220 HB3 0.13 -0.06 0.14 -0.04 3.23 3.40 3dwoX1 TRP 220 HD1 0.17 0.38 0.10 -0.04 7.22 7.84 3dwoX1 TRP 220 HE1 0.01 -0.01 -0.06 -0.04 10.20 10.09 3dwoX1 TRP 220 HE3 0.02 -0.02 -0.01 -0.04 7.59 7.54 3dwoX1 TRP 220 HZ2 -0.03 0.01 -0.01 -0.04 7.44 7.37 3dwoX1 TRP 220 HZ3 -0.05 -0.01 -0.02 -0.04 7.13 7.01 3dwoX1 TRP 220 HH2 -0.05 -0.00 -0.01 -0.04 7.19 7.09 3dwoX1 LYS 221 H 0.07 0.53 0.14 -0.55 8.42 8.61 3dwoX1 LYS 221 HA -0.29 0.30 1.09 -0.75 4.32 4.67 3dwoX1 LYS 221 HB2 -0.22 0.03 0.29 -0.04 1.87 1.93 3dwoX1 LYS 221 HB3 -0.27 -0.05 0.12 -0.04 1.79 1.55 3dwoX1 LYS 221 HG2 -0.35 -0.00 -0.10 -0.04 1.46 0.96 3dwoX1 LYS 221 HG3 -0.54 -0.06 -0.21 -0.04 1.46 0.61 3dwoX1 LYS 221 HD2 -1.51 -0.00 -0.12 -0.04 1.69 0.01 3dwoX1 LYS 221 HD3 -0.70 0.07 -0.02 -0.04 1.68 0.99 3dwoX1 LYS 221 HE2 -0.34 0.01 -0.13 -0.04 2.99 2.49 3dwoX1 LYS 221 HE3 -0.33 0.03 -0.07 -0.04 2.99 2.58 3dwoX1 PRO 222 HA -0.47 0.09 0.53 -0.51 4.44 4.08 3dwoX1 PRO 222 HB2 -0.52 -0.04 0.09 -0.04 2.28 1.77 3dwoX1 PRO 222 HB3 -0.73 0.03 0.07 -0.04 2.02 1.34 3dwoX1 PRO 222 HG2 -1.37 0.02 0.02 -0.04 2.03 0.65 3dwoX1 PRO 222 HG3 -3.96 0.02 -0.04 -0.04 2.03 -1.99 3dwoX1 PRO 222 HD2 -0.51 0.09 0.14 -0.04 3.68 3.36 3dwoX1 PRO 222 HD3 -0.81 0.50 -0.22 -0.04 3.65 3.08 3dwoX1 THR 223 H -0.26 0.12 0.05 -0.55 8.28 7.64 3dwoX1 THR 223 HA -0.12 0.38 1.13 -0.75 4.39 5.02 3dwoX1 THR 223 HB -0.09 0.07 0.24 -0.04 4.32 4.49 3dwoX1 THR 223 HG23 -0.12 0.02 -0.14 -0.04 1.22 0.93 3dwoX1 ASP 224 H -0.17 0.28 -0.17 -0.55 8.40 7.80 3dwoX1 ASP 224 HA -0.14 0.08 0.32 -0.75 4.63 4.13 3dwoX1 ASP 224 HB2 -0.09 0.21 -0.05 -0.04 2.71 2.74 3dwoX1 ASP 224 HB3 -0.09 -0.00 0.09 -0.04 2.70 2.66 3dwoX1 ARG 225 H -0.17 0.04 -1.35 -0.55 8.46 6.42 3dwoX1 ARG 225 HA -0.26 0.19 0.83 -0.75 4.34 4.34 3dwoX1 ARG 225 HB2 -0.21 -0.02 0.11 -0.04 1.90 1.73 3dwoX1 ARG 225 HB3 -0.55 -0.04 0.03 -0.04 1.80 1.19 3dwoX1 ARG 225 HG2 -0.15 0.03 -0.00 -0.04 1.67 1.51 3dwoX1 ARG 225 HG3 -0.17 -0.04 0.06 -0.04 1.67 1.48 3dwoX1 ARG 225 HD2 -0.37 0.27 0.23 -0.04 3.22 3.31 3dwoX1 ARG 225 HD3 -0.19 -0.01 0.05 -0.04 3.22 3.03 3dwoX1 ASP 226 H -0.18 -0.16 -0.04 -0.55 8.40 7.47 3dwoX1 ASP 226 HA -0.09 0.44 1.10 -0.75 4.63 5.33 3dwoX1 ASP 226 HB2 -0.09 -0.16 0.12 -0.04 2.71 2.53 3dwoX1 ASP 226 HB3 0.32 0.06 -0.02 -0.04 2.70 3.02 3dwoX1 THR 227 H -0.00 0.51 0.28 -0.55 8.28 8.52 3dwoX1 THR 227 HA -0.12 0.17 0.97 -0.75 4.39 4.66 3dwoX1 THR 227 HB -0.13 -0.05 0.14 -0.04 4.32 4.25 3dwoX1 THR 227 HG23 -0.10 0.01 -0.18 -0.04 1.22 0.91 3dwoX1 LEU 228 H 0.04 0.75 0.37 -0.55 8.37 8.97 3dwoX1 LEU 228 HA 0.23 0.33 1.18 -0.75 4.35 5.33 3dwoX1 LEU 228 HB2 0.28 0.03 0.22 -0.04 1.64 2.13 3dwoX1 LEU 228 HB3 0.24 -0.01 0.11 -0.04 1.64 1.93 3dwoX1 LEU 228 HG -0.05 -0.06 -0.09 -0.04 1.64 1.39 3dwoX1 LEU 228 HD13 0.07 -0.01 -0.00 -0.04 0.93 0.95 3dwoX1 LEU 228 HD23 -0.17 0.01 0.03 -0.04 0.89 0.72 3dwoX1 GLY 229 H 0.21 0.61 0.45 -0.55 8.43 9.15 3dwoX1 GLY 229 HA2 0.21 0.24 1.06 -0.51 4.01 5.01 3dwoX1 GLY 229 HA3 0.15 -0.03 0.33 -0.51 4.01 3.95 3dwoX1 PHE 230 H 0.26 0.66 0.43 -0.55 8.34 9.14 3dwoX1 PHE 230 HA 0.13 0.32 1.18 -0.75 4.62 5.49 3dwoX1 PHE 230 HB2 0.12 -0.01 0.02 -0.04 3.15 3.24 3dwoX1 PHE 230 HB3 0.11 -0.06 0.19 -0.04 3.06 3.26 3dwoX1 PHE 230 HD2 0.10 -0.03 -0.05 -0.04 7.28 7.26 3dwoX1 PHE 230 HE2 0.07 -0.02 -0.09 -0.04 7.38 7.30 3dwoX1 PHE 230 HZ 0.06 -0.02 -0.05 -0.04 7.32 7.28 3dwoX1 ALA 231 H -0.46 0.57 0.43 -0.55 8.40 8.40 3dwoX1 ALA 231 HA -0.11 0.17 1.26 -0.75 4.34 4.91 3dwoX1 ALA 231 HB3 -0.03 -0.00 0.11 -0.04 1.41 1.45 3dwoX1 TYR 232 H -0.06 0.78 0.47 -0.55 8.29 8.92 3dwoX1 TYR 232 HA -0.21 0.25 1.22 -0.75 4.56 5.07 3dwoX1 TYR 232 HB2 -0.07 -0.03 -0.06 -0.04 3.06 2.86 3dwoX1 TYR 232 HB3 -0.02 -0.05 0.14 -0.04 2.98 3.01 3dwoX1 TYR 232 HD2 0.04 -0.03 -0.09 -0.04 7.15 7.03 3dwoX1 TYR 232 HE2 0.13 -0.04 -0.09 -0.04 6.85 6.81 3dwoX1 HIS 233 H -0.81 0.77 0.39 -0.55 8.41 8.22 3dwoX1 HIS 233 HA -0.30 0.11 1.08 -0.75 4.63 4.76 3dwoX1 HIS 233 HB2 -1.75 -0.02 0.19 -0.04 3.26 1.64 3dwoX1 HIS 233 HB3 -0.60 0.11 0.02 -0.04 3.20 2.69 3dwoX1 HIS 233 HD2 -0.61 -0.02 -0.13 -0.04 6.97 6.16 3dwoX1 HIS 233 HE1 -0.46 0.28 -0.02 -0.04 7.75 7.51 3dwoX1 ALA 234 H -0.13 0.49 0.34 -0.55 8.40 8.55 3dwoX1 ALA 234 HA -0.21 -0.04 0.56 -0.75 4.34 3.89 3dwoX1 ALA 234 HB3 0.17 -0.01 0.16 -0.04 1.41 1.69 3dwoX1 LYS 235 H 0.03 -0.00 0.20 -0.55 8.42 8.10 3dwoX1 LYS 235 HA -0.04 0.31 0.29 -0.75 4.32 4.12 3dwoX1 LYS 235 HB2 0.00 -0.13 0.14 -0.04 1.87 1.85 3dwoX1 LYS 235 HB3 0.05 -0.07 0.08 -0.04 1.79 1.82 3dwoX1 LYS 235 HG2 0.03 -0.08 -0.47 -0.04 1.46 0.91 3dwoX1 LYS 235 HG3 -0.01 0.27 -0.28 -0.04 1.46 1.40 3dwoX1 LYS 235 HD2 0.04 -0.00 -0.19 -0.04 1.69 1.50 3dwoX1 LYS 235 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.55 3dwoX1 LYS 235 HE2 0.06 -0.02 -0.03 -0.04 2.99 2.95 3dwoX1 LYS 235 HE3 0.06 -0.03 -0.11 -0.04 2.99 2.87 3dwoX1 ILE 236 H -0.00 0.63 0.19 -0.55 8.25 8.52 3dwoX1 ILE 236 HA 0.06 0.17 0.97 -0.75 4.18 4.62 3dwoX1 ILE 236 HB 0.02 -0.12 0.13 -0.04 1.89 1.88 3dwoX1 ILE 236 HG12 0.05 -0.05 -0.08 -0.04 1.49 1.36 3dwoX1 ILE 236 HG13 0.03 0.15 -0.09 -0.04 1.21 1.26 3dwoX1 ILE 236 HG23 0.03 0.08 -0.26 -0.04 0.93 0.73 3dwoX1 ILE 236 HD13 0.06 -0.01 -0.11 -0.04 0.88 0.78 3dwoX1 ARG 237 H 0.06 0.21 0.09 -0.55 8.46 8.27 3dwoX1 ARG 237 HA 0.05 -0.05 0.38 -0.75 4.34 3.97 3dwoX1 ARG 237 HB2 0.06 0.05 0.14 -0.04 1.90 2.10 3dwoX1 ARG 237 HB3 0.05 -0.03 -0.00 -0.04 1.80 1.77 3dwoX1 ARG 237 HG2 0.06 -0.01 -0.01 -0.04 1.67 1.68 3dwoX1 ARG 237 HG3 0.07 0.04 0.06 -0.04 1.67 1.80 3dwoX1 ARG 237 HD2 0.05 0.01 -0.00 -0.04 3.22 3.24 3dwoX1 ARG 237 HD3 0.05 -0.00 -0.00 -0.04 3.22 3.22 3dwoX1 ASN 238 H 0.05 0.04 0.01 -0.55 8.53 8.08 3dwoX1 ASN 238 HA 0.03 0.15 0.65 -0.75 4.76 4.83 3dwoX1 ASN 238 HB2 0.04 0.11 -0.45 -0.04 2.88 2.54 3dwoX1 ASN 238 HB3 0.05 0.09 -0.20 -0.04 2.79 2.69 3dwoX1 ASN 238 HD21 0.03 -0.06 -0.13 -0.04 7.03 6.82 3dwoX1 ASN 238 HD22 0.04 0.29 -0.04 -0.04 7.74 7.98 3dwoX1 LYS 239 H 0.03 0.23 -0.03 -0.55 8.42 8.09 3dwoX1 LYS 239 HA 0.03 0.04 0.70 -0.75 4.32 4.35 3dwoX1 LYS 239 HB2 0.03 -0.05 -0.00 -0.04 1.87 1.81 3dwoX1 LYS 239 HB3 0.02 0.03 0.13 -0.04 1.79 1.92 3dwoX1 LYS 239 HG2 0.01 0.08 -0.29 -0.04 1.46 1.22 3dwoX1 LYS 239 HG3 0.02 -0.05 -0.15 -0.04 1.46 1.24 3dwoX1 LYS 239 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 3dwoX1 LYS 239 HD3 0.02 0.01 -0.04 -0.04 1.68 1.62 3dwoX1 LYS 239 HE2 0.00 0.02 -0.09 -0.04 2.99 2.88 3dwoX1 LYS 239 HE3 0.01 -0.02 -0.10 -0.04 2.99 2.83 3dwoX1 LEU 240 H 0.02 0.56 0.18 -0.55 8.37 8.59 3dwoX1 LEU 240 HA 0.01 0.14 0.34 -0.75 4.35 4.08 3dwoX1 LEU 240 HB2 0.01 0.21 0.10 -0.04 1.64 1.92 3dwoX1 LEU 240 HB3 0.01 -0.09 -0.19 -0.04 1.64 1.32 3dwoX1 LEU 240 HG 0.01 0.01 -0.31 -0.04 1.64 1.30 3dwoX1 LEU 240 HD13 0.02 0.01 -0.27 -0.04 0.93 0.65 3dwoX1 LEU 240 HD23 0.00 0.01 -0.20 -0.04 0.89 0.66 3dwoX1 LYS 241 H -0.01 0.68 0.47 -0.55 8.42 9.00 3dwoX1 LYS 241 HA -0.04 0.24 1.16 -0.75 4.32 4.92 3dwoX1 LYS 241 HB2 -0.03 0.02 0.21 -0.04 1.87 2.03 3dwoX1 LYS 241 HB3 -0.06 -0.02 0.18 -0.04 1.79 1.85 3dwoX1 LYS 241 HG2 -0.02 -0.03 -0.12 -0.04 1.46 1.26 3dwoX1 LYS 241 HG3 -0.01 0.15 -0.31 -0.04 1.46 1.25 3dwoX1 LYS 241 HD2 -0.01 -0.01 0.06 -0.04 1.69 1.69 3dwoX1 LYS 241 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 3dwoX1 LYS 241 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 3dwoX1 LYS 241 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.86 3dwoX1 GLY 242 H -0.15 0.63 0.38 -0.55 8.43 8.75 3dwoX1 GLY 242 HA2 -0.23 -0.01 0.54 -0.51 4.01 3.81 3dwoX1 GLY 242 HA3 -0.06 0.32 0.80 -0.51 4.01 4.55 3dwoX1 HIS 243 H 0.05 0.63 0.41 -0.55 8.41 8.95 3dwoX1 HIS 243 HA -0.03 0.09 0.99 -0.75 4.63 4.92 3dwoX1 HIS 243 HB2 -0.00 -0.03 -0.00 -0.04 3.26 3.18 3dwoX1 HIS 243 HB3 -0.08 0.08 0.14 -0.04 3.20 3.29 3dwoX1 HIS 243 HD2 0.01 0.03 -0.06 -0.04 6.97 6.91 3dwoX1 HIS 243 HE1 -0.01 -0.04 0.00 -0.04 7.75 7.66 3dwoX1 TYR 244 H -0.11 0.63 0.43 -0.55 8.29 8.69 3dwoX1 TYR 244 HA 0.03 0.42 1.06 -0.75 4.56 5.31 3dwoX1 TYR 244 HB2 -0.02 0.04 0.05 -0.04 3.06 3.09 3dwoX1 TYR 244 HB3 -0.02 -0.04 -0.14 -0.04 2.98 2.73 3dwoX1 TYR 244 HD2 -0.01 0.05 -0.33 -0.04 7.15 6.81 3dwoX1 TYR 244 HE2 -0.01 0.12 -0.16 -0.04 6.85 6.76 3dwoX1 ASN 245 H 0.21 0.57 0.45 -0.55 8.53 9.22 3dwoX1 ASN 245 HA 0.03 0.17 0.79 -0.75 4.76 5.00 3dwoX1 ASN 245 HB2 0.04 0.07 0.22 -0.04 2.88 3.17 3dwoX1 ASN 245 HB3 0.01 -0.02 -0.11 -0.04 2.79 2.64 3dwoX1 ASN 245 HD21 0.12 -0.01 -0.07 -0.04 7.03 7.03 3dwoX1 ASN 245 HD22 0.09 -0.01 -0.13 -0.04 7.74 7.65 3dwoX1 LEU 246 H 0.12 0.66 0.34 -0.55 8.37 8.94 3dwoX1 LEU 246 HA 0.13 0.31 1.01 -0.75 4.35 5.05 3dwoX1 LEU 246 HB2 0.08 -0.03 0.16 -0.04 1.64 1.81 3dwoX1 LEU 246 HB3 0.05 -0.12 -0.14 -0.04 1.64 1.39 3dwoX1 LEU 246 HG 0.07 0.01 -0.16 -0.04 1.64 1.52 3dwoX1 LEU 246 HD13 0.30 -0.03 -0.33 -0.04 0.93 0.82 3dwoX1 LEU 246 HD23 0.04 -0.03 -0.14 -0.04 0.89 0.72 3dwoX1 TYR 247 H 0.22 0.86 0.24 -0.55 8.29 9.06 3dwoX1 TYR 247 HA 0.08 0.15 0.90 -0.75 4.56 4.93 3dwoX1 TYR 247 HB2 0.08 0.03 0.07 -0.04 3.06 3.20 3dwoX1 TYR 247 HB3 0.12 0.04 0.26 -0.04 2.98 3.35 3dwoX1 TYR 247 HD2 0.08 -0.01 0.04 -0.04 7.15 7.21 3dwoX1 TYR 247 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.80 3dwoX1 ASP 248 H 0.04 0.24 0.09 -0.55 8.40 8.23 3dwoX1 ASP 248 HA -0.24 0.09 0.77 -0.75 4.63 4.50 3dwoX1 ASP 248 HB2 -0.11 -0.20 0.10 -0.04 2.71 2.46 3dwoX1 ASP 248 HB3 -0.06 0.03 0.05 -0.04 2.70 2.67 3dwoX1 HIS 249 H -0.55 0.52 0.22 -0.55 8.41 8.06 3dwoX1 HIS 249 HA -0.12 0.08 0.69 -0.75 4.63 4.53 3dwoX1 HIS 249 HB2 -0.07 0.15 0.27 -0.04 3.26 3.57 3dwoX1 HIS 249 HB3 -0.33 0.04 0.04 -0.04 3.20 2.90 3dwoX1 HIS 249 HD2 -0.02 0.15 0.09 -0.04 6.97 7.15 3dwoX1 HIS 249 HE1 -0.05 -0.06 -0.19 -0.04 7.75 7.41 3dwoX1 ASP 250 H -0.09 -0.04 0.01 -0.55 8.40 7.74 3dwoX1 ASP 250 HA -0.07 0.37 0.76 -0.75 4.63 4.93 3dwoX1 ASP 250 HB2 -0.14 0.00 0.15 -0.04 2.71 2.68 3dwoX1 ASP 250 HB3 -0.07 -0.31 0.05 -0.04 2.70 2.32 3dwoX1 GLY 251 H -0.01 0.06 0.04 -0.55 8.43 7.98 3dwoX1 GLY 251 HA2 0.00 0.06 0.35 -0.51 4.01 3.91 3dwoX1 GLY 251 HA3 -0.01 0.35 0.64 -0.51 4.01 4.48 3dwoX1 GLY 252 H -0.03 -0.14 -0.14 -0.55 8.43 7.57 3dwoX1 GLY 252 HA2 -0.02 -0.04 0.28 -0.51 4.01 3.72 3dwoX1 GLY 252 HA3 -0.02 0.31 0.60 -0.51 4.01 4.40 3dwoX1 LEU 253 H -0.04 0.29 -0.40 -0.55 8.37 7.68 3dwoX1 LEU 253 HA -0.06 0.18 0.36 -0.75 4.35 4.08 3dwoX1 LEU 253 HB2 -0.06 -0.14 0.16 -0.04 1.64 1.56 3dwoX1 LEU 253 HB3 -0.11 -0.03 -0.03 -0.04 1.64 1.43 3dwoX1 LEU 253 HG -0.00 0.24 0.04 -0.04 1.64 1.87 3dwoX1 LEU 253 HD13 0.13 0.02 -0.05 -0.04 0.93 0.98 3dwoX1 LEU 253 HD23 0.05 0.01 -0.02 -0.04 0.89 0.89 3dwoX1 THR 254 H -0.09 0.05 -0.06 -0.55 8.28 7.63 3dwoX1 THR 254 HA -0.13 0.10 0.37 -0.75 4.39 3.97 3dwoX1 THR 254 HB -0.09 -0.07 0.04 -0.04 4.32 4.16 3dwoX1 THR 254 HG23 -0.06 0.04 -0.22 -0.04 1.22 0.94 3dwoX1 GLU 255 H -0.05 0.02 -0.23 -0.55 8.60 7.80 3dwoX1 GLU 255 HA -0.02 0.07 0.38 -0.75 4.29 3.97 3dwoX1 GLU 255 HB2 -0.01 -0.05 0.09 -0.04 2.09 2.08 3dwoX1 GLU 255 HB3 -0.01 0.09 0.03 -0.04 1.99 2.05 3dwoX1 GLU 255 HG2 -0.00 0.04 -0.05 -0.04 2.34 2.28 3dwoX1 GLU 255 HG3 0.00 -0.02 0.08 -0.04 2.34 2.37 3dwoX1 GLY 256 H -0.05 0.47 -0.26 -0.55 8.43 8.04 3dwoX1 GLY 256 HA2 -0.03 0.03 0.39 -0.51 4.01 3.90 3dwoX1 GLY 256 HA3 -0.04 0.12 0.30 -0.51 4.01 3.88 3dwoX1 ALA 257 H -0.10 0.44 -0.18 -0.55 8.40 8.02 3dwoX1 ALA 257 HA -0.09 0.07 0.43 -0.75 4.34 4.00 3dwoX1 ALA 257 HB3 -0.16 0.01 0.07 -0.04 1.41 1.29 3dwoX1 ILE 258 H -0.05 0.54 -0.04 -0.55 8.25 8.15 3dwoX1 ILE 258 HA -0.02 0.03 0.42 -0.75 4.18 3.86 3dwoX1 ILE 258 HB -0.01 0.00 0.13 -0.04 1.89 1.96 3dwoX1 ILE 258 HG12 0.00 0.05 -0.14 -0.04 1.49 1.37 3dwoX1 ILE 258 HG13 -0.03 -0.03 -0.03 -0.04 1.21 1.08 3dwoX1 ILE 258 HG23 0.02 0.03 -0.17 -0.04 0.93 0.77 3dwoX1 ILE 258 HD13 0.01 -0.03 -0.28 -0.04 0.88 0.54 3dwoX1 GLU 259 H -0.02 0.75 -0.00 -0.55 8.60 8.78 3dwoX1 GLU 259 HA -0.00 0.02 0.46 -0.75 4.29 4.01 3dwoX1 GLU 259 HB2 -0.01 0.08 0.10 -0.04 2.09 2.22 3dwoX1 GLU 259 HB3 -0.01 -0.03 0.08 -0.04 1.99 1.99 3dwoX1 GLU 259 HG2 -0.01 0.13 0.11 -0.04 2.34 2.53 3dwoX1 GLU 259 HG3 -0.00 -0.05 0.03 -0.04 2.34 2.27 3dwoX1 GLY 260 H -0.03 0.23 -0.64 -0.55 8.43 7.45 3dwoX1 GLY 260 HA2 -0.01 0.04 0.53 -0.51 4.01 4.06 3dwoX1 GLY 260 HA3 -0.02 0.00 0.35 -0.51 4.01 3.83 3dwoX1 GLY 261 H -0.01 0.43 -0.42 -0.55 8.43 7.89 3dwoX1 GLY 261 HA2 -0.00 0.03 0.35 -0.51 4.01 3.88 3dwoX1 GLY 261 HA3 -0.00 0.05 0.42 -0.51 4.01 3.97 3dwoX1 THR 262 H -0.03 0.42 -0.15 -0.55 8.28 7.97 3dwoX1 THR 262 HA -0.02 0.13 0.43 -0.75 4.39 4.18 3dwoX1 THR 262 HB -0.05 -0.03 -0.01 -0.04 4.32 4.18 3dwoX1 THR 262 HG23 -0.04 0.02 -0.03 -0.04 1.22 1.13 3dwoX1 PRO 263 HA 0.04 0.05 0.39 -0.51 4.44 4.41 3dwoX1 PRO 263 HB2 0.02 0.05 -0.02 -0.04 2.28 2.29 3dwoX1 PRO 263 HB3 0.02 0.03 -0.00 -0.04 2.02 2.02 3dwoX1 PRO 263 HG2 -0.01 0.05 -0.07 -0.04 2.03 1.95 3dwoX1 PRO 263 HG3 -0.04 -0.02 -0.09 -0.04 2.03 1.84 3dwoX1 PRO 263 HD2 -0.01 0.15 -0.07 -0.04 3.68 3.71 3dwoX1 PRO 263 HD3 -0.04 0.10 -0.13 -0.04 3.65 3.55 3dwoX1 GLY 264 H 0.02 0.22 -0.30 -0.55 8.43 7.82 3dwoX1 GLY 264 HA2 0.05 0.19 0.43 -0.51 4.01 4.17 3dwoX1 GLY 264 HA3 0.02 0.06 0.28 -0.51 4.01 3.87 3dwoX1 LEU 265 H 0.00 0.24 -0.44 -0.55 8.37 7.63 3dwoX1 LEU 265 HA -0.01 0.06 0.53 -0.75 4.35 4.18 3dwoX1 LEU 265 HB2 -0.01 0.09 0.08 -0.04 1.64 1.76 3dwoX1 LEU 265 HB3 -0.01 -0.00 0.02 -0.04 1.64 1.60 3dwoX1 LEU 265 HG -0.00 0.20 0.08 -0.04 1.64 1.88 3dwoX1 LEU 265 HD13 -0.01 -0.02 -0.02 -0.04 0.93 0.84 3dwoX1 LEU 265 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 3dwoX1 ALA 266 H -0.01 0.34 -0.15 -0.55 8.40 8.03 3dwoX1 ALA 266 HA -0.16 -0.09 0.38 -0.75 4.34 3.72 3dwoX1 ALA 266 HB3 -0.08 0.01 0.06 -0.04 1.41 1.35 3dwoX1 TYR 267 H 0.08 0.57 -0.13 -0.55 8.29 8.27 3dwoX1 TYR 267 HA -0.02 0.16 0.87 -0.75 4.56 4.82 3dwoX1 TYR 267 HB2 -0.03 0.00 0.14 -0.04 3.06 3.13 3dwoX1 TYR 267 HB3 -0.02 0.03 0.04 -0.04 2.98 2.99 3dwoX1 TYR 267 HD2 -0.03 0.03 -0.02 -0.04 7.15 7.08 3dwoX1 TYR 267 HE2 -0.04 -0.03 -0.14 -0.04 6.85 6.60 3dwoX1 PRO 268 HA 0.02 0.16 0.50 -0.51 4.44 4.62 3dwoX1 PRO 268 HB2 0.01 -0.04 0.05 -0.04 2.28 2.26 3dwoX1 PRO 268 HB3 0.01 -0.02 0.10 -0.04 2.02 2.06 3dwoX1 PRO 268 HG2 -0.02 -0.01 0.03 -0.04 2.03 1.99 3dwoX1 PRO 268 HG3 -0.02 0.14 0.03 -0.04 2.03 2.15 3dwoX1 PRO 268 HD2 -0.01 0.02 0.11 -0.04 3.68 3.77 3dwoX1 PRO 268 HD3 -0.07 0.29 -0.34 -0.04 3.65 3.49 3dwoX1 GLY 269 H 0.03 0.14 0.21 -0.55 8.43 8.26 3dwoX1 GLY 269 HA2 0.02 -0.06 0.34 -0.51 4.01 3.81 3dwoX1 GLY 269 HA3 0.03 0.13 0.66 -0.51 4.01 4.32 3dwoX1 LEU 270 H 0.05 0.46 -0.08 -0.55 8.37 8.26 3dwoX1 LEU 270 HA 0.02 0.18 0.80 -0.75 4.35 4.59 3dwoX1 LEU 270 HB2 0.04 0.03 0.00 -0.04 1.64 1.67 3dwoX1 LEU 270 HB3 0.08 0.18 0.11 -0.04 1.64 1.98 3dwoX1 LEU 270 HG 0.01 -0.22 -0.35 -0.04 1.64 1.03 3dwoX1 LEU 270 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.83 3dwoX1 LEU 270 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.75 3dwoX1 ASP 271 H 0.03 0.26 -0.00 -0.55 8.40 8.15 3dwoX1 ASP 271 HA 0.04 0.18 0.86 -0.75 4.63 4.95 3dwoX1 ASP 271 HB2 0.05 0.02 -0.07 -0.04 2.71 2.67 3dwoX1 ASP 271 HB3 0.08 0.04 0.11 -0.04 2.70 2.88 3dwoX1 LEU 272 H 0.04 0.17 -0.15 -0.55 8.37 7.88 3dwoX1 LEU 272 HA 0.10 0.14 0.72 -0.75 4.35 4.57 3dwoX1 LEU 272 HB2 -0.02 0.04 -0.07 -0.04 1.64 1.55 3dwoX1 LEU 272 HB3 0.01 -0.05 0.00 -0.04 1.64 1.56 3dwoX1 LEU 272 HG 0.05 0.06 -0.25 -0.04 1.64 1.46 3dwoX1 LEU 272 HD13 -0.09 -0.01 -0.05 -0.04 0.93 0.74 3dwoX1 LEU 272 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.68 3dwoX1 ARG 273 H 0.30 0.20 0.10 -0.55 8.46 8.51 3dwoX1 ARG 273 HA 0.07 0.21 0.80 -0.75 4.34 4.66 3dwoX1 ARG 273 HB2 0.06 0.05 -0.06 -0.04 1.90 1.91 3dwoX1 ARG 273 HB3 0.04 -0.08 0.16 -0.04 1.80 1.88 3dwoX1 ARG 273 HG2 0.06 0.07 -0.17 -0.04 1.67 1.58 3dwoX1 ARG 273 HG3 0.12 0.00 -0.57 -0.04 1.67 1.18 3dwoX1 ARG 273 HD2 0.11 0.01 -0.03 -0.04 3.22 3.27 3dwoX1 ARG 273 HD3 0.05 -0.01 0.02 -0.04 3.22 3.23 3dwoX1 MET 274 H 0.03 0.20 0.16 -0.55 8.47 8.31 3dwoX1 MET 274 HA 0.07 0.06 0.53 -0.75 4.52 4.43 3dwoX1 MET 274 HB2 0.02 0.04 0.15 -0.04 2.15 2.32 3dwoX1 MET 274 HB3 0.03 0.03 0.17 -0.04 2.03 2.23 3dwoX1 MET 274 HG2 0.02 0.02 0.06 -0.04 2.63 2.69 3dwoX1 MET 274 HG3 0.02 0.01 0.08 -0.04 2.56 2.63 3dwoX1 MET 274 HE3 0.03 0.00 0.07 -0.04 2.10 2.16 3dwoX1 GLY 275 H -0.05 0.13 -0.20 -0.55 8.43 7.76 3dwoX1 GLY 275 HA2 -0.36 0.25 0.59 -0.51 4.01 3.99 3dwoX1 GLY 275 HA3 -0.13 0.02 0.43 -0.51 4.01 3.82 3dwoX1 ALA 276 H -0.67 0.65 0.42 -0.55 8.40 8.25 3dwoX1 ALA 276 HA -0.10 0.03 0.52 -0.75 4.34 4.04 3dwoX1 ALA 276 HB3 -0.15 0.02 0.03 -0.04 1.41 1.27 3dwoX1 SER 277 H -0.08 0.07 0.24 -0.55 8.46 8.14 3dwoX1 SER 277 HA -0.11 0.21 0.81 -0.75 4.49 4.64 3dwoX1 SER 277 HB2 -0.17 0.09 0.27 -0.04 3.95 4.09 3dwoX1 SER 277 HB3 0.00 -0.02 0.22 -0.04 3.93 4.09 3dwoX1 ALA 278 H -0.19 0.61 0.32 -0.55 8.40 8.59 3dwoX1 ALA 278 HA -0.04 0.10 0.77 -0.75 4.34 4.41 3dwoX1 ALA 278 HB3 0.13 0.02 -0.20 -0.04 1.41 1.31 3dwoX1 SER 279 H -0.01 0.59 0.35 -0.55 8.46 8.84 3dwoX1 SER 279 HA -0.02 0.31 0.82 -0.75 4.49 4.84 3dwoX1 SER 279 HB2 -0.01 0.08 0.06 -0.04 3.95 4.04 3dwoX1 SER 279 HB3 -0.03 -0.05 -0.14 -0.04 3.93 3.68 3dwoX1 ALA 280 H 0.01 0.56 0.16 -0.55 8.40 8.58 3dwoX1 ALA 280 HA 0.02 0.21 0.63 -0.75 4.34 4.45 3dwoX1 ALA 280 HB3 0.02 0.01 -0.12 -0.04 1.41 1.28 3dwoX1 ARG 281 H 0.04 0.14 0.18 -0.55 8.46 8.27 3dwoX1 ARG 281 HA 0.05 0.05 0.69 -0.75 4.34 4.38 3dwoX1 ARG 281 HB2 0.06 0.02 0.14 -0.04 1.90 2.08 3dwoX1 ARG 281 HB3 0.07 -0.04 0.02 -0.04 1.80 1.81 3dwoX1 ARG 281 HG2 0.04 -0.03 -0.01 -0.04 1.67 1.62 3dwoX1 ARG 281 HG3 0.03 0.02 0.04 -0.04 1.67 1.71 3dwoX1 ARG 281 HD2 0.04 0.02 -0.03 -0.04 3.22 3.21 3dwoX1 ARG 281 HD3 0.05 0.03 -0.01 -0.04 3.22 3.25 3dwoX1 LEU 282 H 0.08 0.66 0.17 -0.55 8.37 8.73 3dwoX1 LEU 282 HA 0.21 0.10 0.54 -0.75 4.35 4.45 3dwoX1 LEU 282 HB2 0.07 0.02 -0.34 -0.04 1.64 1.36 3dwoX1 LEU 282 HB3 0.06 -0.01 0.08 -0.04 1.64 1.72 3dwoX1 LEU 282 HG -0.05 -0.03 -0.10 -0.04 1.64 1.41 3dwoX1 LEU 282 HD13 0.15 0.01 -0.18 -0.04 0.93 0.88 3dwoX1 LEU 282 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.85 3dwoX1 ASP 283 H 0.13 0.05 -0.01 -0.55 8.40 8.03 3dwoX1 ASP 283 HA 0.05 0.14 0.50 -0.75 4.63 4.57 3dwoX1 ASP 283 HB2 0.08 -0.00 -0.07 -0.04 2.71 2.68 3dwoX1 ASP 283 HB3 0.04 0.06 -0.24 -0.04 2.70 2.52 3dwoX1 ILE 284 H 0.01 0.42 0.22 -0.55 8.25 8.35 3dwoX1 ILE 284 HA -0.09 0.14 0.49 -0.75 4.18 3.97 3dwoX1 ILE 284 HB -0.01 -0.12 0.15 -0.04 1.89 1.86 3dwoX1 ILE 284 HG12 0.02 0.05 -0.08 -0.04 1.49 1.43 3dwoX1 ILE 284 HG13 0.02 0.04 0.03 -0.04 1.21 1.26 3dwoX1 ILE 284 HG23 -0.06 0.04 -0.15 -0.04 0.93 0.72 3dwoX1 ILE 284 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 3dwoX1 PRO 285 HA -0.19 -0.07 0.34 -0.51 4.44 4.00 3dwoX1 PRO 285 HB2 -0.72 0.02 -0.31 -0.04 2.28 1.23 3dwoX1 PRO 285 HB3 -0.54 -0.00 -0.06 -0.04 2.02 1.38 3dwoX1 PRO 285 HG2 -0.97 0.03 -0.08 -0.04 2.03 0.97 3dwoX1 PRO 285 HG3 -2.53 0.02 -0.06 -0.04 2.03 -0.58 3dwoX1 PRO 285 HD2 -0.47 0.07 0.13 -0.04 3.68 3.37 3dwoX1 PRO 285 HD3 -0.49 0.26 0.15 -0.04 3.65 3.53 3dwoX1 ALA 286 H -0.14 0.03 0.17 -0.55 8.40 7.91 3dwoX1 ALA 286 HA -0.21 0.35 0.38 -0.75 4.34 4.11 3dwoX1 ALA 286 HB3 -0.06 -0.06 0.18 -0.04 1.41 1.43 3dwoX1 TYR 287 H -0.54 0.62 0.40 -0.55 8.29 8.22 3dwoX1 TYR 287 HA -0.21 0.12 0.73 -0.75 4.56 4.45 3dwoX1 TYR 287 HB2 -0.23 0.03 -0.04 -0.04 3.06 2.77 3dwoX1 TYR 287 HB3 -0.37 0.02 -0.15 -0.04 2.98 2.44 3dwoX1 TYR 287 HD2 -0.25 0.10 -0.32 -0.04 7.15 6.63 3dwoX1 TYR 287 HE2 -0.36 0.01 -0.15 -0.04 6.85 6.31 3dwoX1 ALA 288 H 0.24 0.63 0.41 -0.55 8.40 9.13 3dwoX1 ALA 288 HA -0.05 0.34 1.15 -0.75 4.34 5.02 3dwoX1 ALA 288 HB3 0.30 -0.02 0.10 -0.04 1.41 1.75 3dwoX1 SER 289 H -0.16 0.54 0.43 -0.55 8.46 8.73 3dwoX1 SER 289 HA 0.15 0.33 1.23 -0.75 4.49 5.44 3dwoX1 SER 289 HB2 0.08 -0.01 -0.11 -0.04 3.95 3.87 3dwoX1 SER 289 HB3 0.09 0.01 -0.13 -0.04 3.93 3.86 3dwoX1 LEU 290 H 0.22 0.63 0.42 -0.55 8.37 9.10 3dwoX1 LEU 290 HA 0.25 0.33 1.15 -0.75 4.35 5.33 3dwoX1 LEU 290 HB2 0.33 -0.02 0.14 -0.04 1.64 2.05 3dwoX1 LEU 290 HB3 0.25 -0.07 0.26 -0.04 1.64 2.03 3dwoX1 LEU 290 HG 0.20 -0.04 0.03 -0.04 1.64 1.78 3dwoX1 LEU 290 HD13 0.18 0.01 -0.09 -0.04 0.93 0.99 3dwoX1 LEU 290 HD23 0.35 0.04 0.07 -0.04 0.89 1.31 3dwoX1 ASP 291 H 0.18 0.70 0.41 -0.55 8.40 9.15 3dwoX1 ASP 291 HA 0.18 0.27 1.21 -0.75 4.63 5.54 3dwoX1 ASP 291 HB2 0.11 -0.05 -0.03 -0.04 2.71 2.71 3dwoX1 ASP 291 HB3 0.10 0.08 -0.18 -0.04 2.70 2.66 3dwoX1 TRP 292 H 0.23 0.50 0.39 -0.55 7.97 8.54 3dwoX1 TRP 292 HA -0.02 0.37 1.07 -0.75 4.62 5.29 3dwoX1 TRP 292 HB2 0.04 0.00 -0.09 -0.04 3.23 3.15 3dwoX1 TRP 292 HB3 0.03 -0.04 0.15 -0.04 3.23 3.33 3dwoX1 TRP 292 HD1 -0.07 0.09 -0.09 -0.04 7.22 7.12 3dwoX1 TRP 292 HE1 -0.06 -0.05 -0.10 -0.04 10.20 9.94 3dwoX1 TRP 292 HE3 0.03 -0.02 -0.03 -0.04 7.59 7.53 3dwoX1 TRP 292 HZ2 -0.01 -0.00 -0.07 -0.04 7.44 7.32 3dwoX1 TRP 292 HZ3 0.01 0.00 -0.05 -0.04 7.13 7.06 3dwoX1 TRP 292 HH2 -0.04 0.00 -0.05 -0.04 7.19 7.06 3dwoX1 VAL 293 H -0.04 0.59 0.33 -0.55 8.24 8.57 3dwoX1 VAL 293 HA -0.50 0.30 1.20 -0.75 4.13 4.38 3dwoX1 VAL 293 HB -0.33 0.02 0.06 -0.04 2.12 1.83 3dwoX1 VAL 293 HG13 -0.75 0.01 -0.28 -0.04 0.97 -0.09 3dwoX1 VAL 293 HG23 -0.48 -0.04 -0.29 -0.04 0.95 0.10 3dwoX1 HIS 294 H -0.55 0.65 0.35 -0.55 8.41 8.31 3dwoX1 HIS 294 HA -0.41 0.40 1.15 -0.75 4.63 5.02 3dwoX1 HIS 294 HB2 -0.92 -0.05 -0.05 -0.04 3.26 2.20 3dwoX1 HIS 294 HB3 -0.87 -0.04 0.13 -0.04 3.20 2.38 3dwoX1 HIS 294 HD2 -1.32 -0.16 -0.80 -0.04 6.97 4.65 3dwoX1 HIS 294 HE1 -0.22 -0.03 -0.06 -0.04 7.75 7.40 3dwoX1 GLN 295 H -0.61 0.58 0.28 -0.55 8.47 8.18 3dwoX1 GLN 295 HA -0.06 0.07 0.98 -0.75 4.36 4.59 3dwoX1 GLN 295 HB2 -0.24 0.00 0.24 -0.04 2.15 2.11 3dwoX1 GLN 295 HB3 -0.09 0.05 0.05 -0.04 2.02 1.99 3dwoX1 GLN 295 HG2 -0.12 -0.04 -0.07 -0.04 2.40 2.12 3dwoX1 GLN 295 HG3 -0.25 0.03 -0.08 -0.04 2.39 2.05 3dwoX1 GLN 295 HE21 -0.07 -0.01 -0.03 -0.04 6.97 6.82 3dwoX1 GLN 295 HE22 -0.06 -0.04 -0.06 -0.04 7.69 7.49 3dwoX1 PHE 296 H 0.30 0.46 0.40 -0.55 8.34 8.94 3dwoX1 PHE 296 HA 0.28 0.06 0.57 -0.75 4.62 4.78 3dwoX1 PHE 296 HB2 0.08 0.06 0.19 -0.04 3.15 3.43 3dwoX1 PHE 296 HB3 0.07 -0.05 0.03 -0.04 3.06 3.07 3dwoX1 PHE 296 HD2 0.03 0.02 0.00 -0.04 7.28 7.30 3dwoX1 PHE 296 HE2 -0.18 -0.02 -0.01 -0.04 7.38 7.13 3dwoX1 PHE 296 HZ -0.28 -0.01 -0.04 -0.04 7.32 6.95 3dwoX1 ASN 297 H 0.16 0.37 0.23 -0.55 8.53 8.75 3dwoX1 ASN 297 HA 0.06 0.21 0.51 -0.75 4.76 4.78 3dwoX1 ASN 297 HB2 0.06 -0.09 0.21 -0.04 2.88 3.02 3dwoX1 ASN 297 HB3 0.11 0.19 -0.03 -0.04 2.79 3.02 3dwoX1 ASN 297 HD21 0.15 0.04 -0.04 -0.04 7.03 7.14 3dwoX1 ASN 297 HD22 0.13 0.10 -0.11 -0.04 7.74 7.82 3dwoX1 ASP 298 H 0.02 0.18 0.14 -0.55 8.40 8.19 3dwoX1 ASP 298 HA -0.01 0.16 0.41 -0.75 4.63 4.45 3dwoX1 ASP 298 HB2 -0.02 0.05 0.16 -0.04 2.71 2.86 3dwoX1 ASP 298 HB3 -0.00 0.01 0.12 -0.04 2.70 2.78 3dwoX1 ARG 299 H 0.01 -0.17 -0.58 -0.55 8.46 7.18 3dwoX1 ARG 299 HA -0.14 0.25 0.96 -0.75 4.34 4.66 3dwoX1 ARG 299 HB2 -0.14 -0.07 -0.01 -0.04 1.90 1.64 3dwoX1 ARG 299 HB3 -0.70 0.11 0.15 -0.04 1.80 1.32 3dwoX1 ARG 299 HG2 -0.12 0.18 -0.21 -0.04 1.67 1.48 3dwoX1 ARG 299 HG3 -0.06 -0.15 -0.27 -0.04 1.67 1.15 3dwoX1 ARG 299 HD2 -0.23 0.48 0.05 -0.04 3.22 3.48 3dwoX1 ARG 299 HD3 -0.06 -0.07 -0.07 -0.04 3.22 2.97 3dwoX1 LEU 300 H 0.09 -0.03 0.03 -0.55 8.37 7.91 3dwoX1 LEU 300 HA 0.20 0.45 1.27 -0.75 4.35 5.52 3dwoX1 LEU 300 HB2 0.36 -0.00 -0.09 -0.04 1.64 1.87 3dwoX1 LEU 300 HB3 0.21 -0.12 0.14 -0.04 1.64 1.83 3dwoX1 LEU 300 HG 0.04 -0.02 -0.06 -0.04 1.64 1.56 3dwoX1 LEU 300 HD13 0.07 -0.00 -0.31 -0.04 0.93 0.65 3dwoX1 LEU 300 HD23 0.22 0.05 -0.04 -0.04 0.89 1.08 3dwoX1 SER 301 H 0.21 0.70 0.36 -0.55 8.46 9.18 3dwoX1 SER 301 HA 0.17 0.18 1.14 -0.75 4.49 5.22 3dwoX1 SER 301 HB2 0.39 -0.07 0.11 -0.04 3.95 4.34 3dwoX1 SER 301 HB3 0.04 0.05 -0.05 -0.04 3.93 3.93 3dwoX1 LEU 302 H 0.12 0.60 0.40 -0.55 8.37 8.93 3dwoX1 LEU 302 HA 0.19 0.21 1.16 -0.75 4.35 5.15 3dwoX1 LEU 302 HB2 0.21 -0.03 0.12 -0.04 1.64 1.89 3dwoX1 LEU 302 HB3 0.06 0.05 0.08 -0.04 1.64 1.78 3dwoX1 LEU 302 HG 0.22 -0.07 -0.19 -0.04 1.64 1.55 3dwoX1 LEU 302 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.80 3dwoX1 LEU 302 HD23 0.07 0.03 -0.16 -0.04 0.89 0.79 3dwoX1 GLY 303 H 0.12 0.99 0.54 -0.55 8.43 9.53 3dwoX1 GLY 303 HA2 -0.21 0.34 1.19 -0.51 4.01 4.82 3dwoX1 GLY 303 HA3 0.06 -0.00 0.18 -0.51 4.01 3.73 3dwoX1 ALA 304 H 0.04 0.61 0.49 -0.55 8.40 8.99 3dwoX1 ALA 304 HA 0.11 0.35 1.15 -0.75 4.34 5.20 3dwoX1 ALA 304 HB3 0.25 -0.01 0.12 -0.04 1.41 1.74 3dwoX1 SER 305 H 0.13 0.62 0.49 -0.55 8.46 9.16 3dwoX1 SER 305 HA 0.16 0.34 1.03 -0.75 4.49 5.27 3dwoX1 SER 305 HB2 0.09 -0.24 -0.06 -0.04 3.95 3.70 3dwoX1 SER 305 HB3 0.07 0.04 0.04 -0.04 3.93 4.03 3dwoX1 ALA 306 H 0.20 0.52 0.38 -0.55 8.40 8.95 3dwoX1 ALA 306 HA 0.28 0.33 1.12 -0.75 4.34 5.31 3dwoX1 ALA 306 HB3 0.34 -0.01 0.11 -0.04 1.41 1.80 3dwoX1 THR 307 H 0.27 0.61 0.37 -0.55 8.28 8.98 3dwoX1 THR 307 HA 0.18 0.29 1.37 -0.75 4.39 5.47 3dwoX1 THR 307 HB 0.01 0.00 0.11 -0.04 4.32 4.40 3dwoX1 THR 307 HG23 -0.04 0.01 -0.31 -0.04 1.22 0.83 3dwoX1 TRP 308 H 0.13 0.70 0.41 -0.55 7.97 8.68 3dwoX1 TRP 308 HA -0.81 0.37 1.07 -0.75 4.62 4.50 3dwoX1 TRP 308 HB2 -1.60 -0.03 0.07 -0.04 3.23 1.63 3dwoX1 TRP 308 HB3 -0.36 -0.04 0.26 -0.04 3.23 3.04 3dwoX1 TRP 308 HD1 -1.58 0.02 -0.07 -0.04 7.22 5.55 3dwoX1 TRP 308 HE1 -0.12 -0.02 -0.09 -0.04 10.20 9.93 3dwoX1 TRP 308 HE3 -0.03 -0.06 0.01 -0.04 7.59 7.47 3dwoX1 TRP 308 HZ2 0.01 -0.00 -0.05 -0.04 7.44 7.36 3dwoX1 TRP 308 HZ3 0.11 -0.01 -0.09 -0.04 7.13 7.11 3dwoX1 TRP 308 HH2 0.04 0.00 -0.04 -0.04 7.19 7.15 3dwoX1 THR 309 H -0.55 0.58 0.28 -0.55 8.28 8.04 3dwoX1 THR 309 HA -0.44 0.19 1.06 -0.75 4.39 4.44 3dwoX1 THR 309 HB -0.19 -0.04 0.10 -0.04 4.32 4.14 3dwoX1 THR 309 HG23 -0.79 0.01 -0.22 -0.04 1.22 0.19 3dwoX1 GLU 310 H -0.65 0.85 0.25 -0.55 8.60 8.49 3dwoX1 GLU 310 HA -0.84 0.04 0.62 -0.75 4.29 3.36 3dwoX1 GLU 310 HB2 -0.74 0.04 0.06 -0.04 2.09 1.41 3dwoX1 GLU 310 HB3 -0.27 -0.01 0.25 -0.04 1.99 1.92 3dwoX1 GLU 310 HG2 -0.04 -0.10 0.07 -0.04 2.34 2.23 3dwoX1 GLU 310 HG3 -0.05 0.01 0.03 -0.04 2.34 2.29 3dwoX1 TRP 311 H -0.10 0.51 -0.19 -0.55 7.97 7.65 3dwoX1 TRP 311 HA -0.07 0.06 0.30 -0.75 4.62 4.16 3dwoX1 TRP 311 HB2 -0.11 0.19 0.01 -0.04 3.23 3.28 3dwoX1 TRP 311 HB3 0.14 0.01 -0.14 -0.04 3.23 3.21 3dwoX1 TRP 311 HD1 -0.22 0.01 -0.05 -0.04 7.22 6.92 3dwoX1 TRP 311 HE1 -0.23 0.08 -0.15 -0.04 10.20 9.86 3dwoX1 TRP 311 HE3 0.02 -0.07 0.03 -0.04 7.59 7.52 3dwoX1 TRP 311 HZ2 -0.44 0.13 -0.02 -0.04 7.44 7.07 3dwoX1 TRP 311 HZ3 -0.90 0.02 -0.06 -0.04 7.13 6.16 3dwoX1 TRP 311 HH2 -2.02 -0.01 -0.10 -0.04 7.19 5.02 3dwoX1 SER 312 H 0.06 -0.03 -0.68 -0.55 8.46 7.26 3dwoX1 SER 312 HA 0.21 0.49 0.12 -0.75 4.49 4.55 3dwoX1 SER 312 HB2 0.11 -0.12 0.01 -0.04 3.95 3.91 3dwoX1 SER 312 HB3 0.10 -0.04 -0.10 -0.04 3.93 3.85 3dwoX1 SER 313 H 0.11 0.30 -0.55 -0.55 8.46 7.77 3dwoX1 SER 313 HA 0.10 0.05 0.41 -0.75 4.49 4.29 3dwoX1 SER 313 HB2 0.08 -0.06 0.03 -0.04 3.95 3.96 3dwoX1 SER 313 HB3 0.05 -0.03 0.05 -0.04 3.93 3.96 3dwoX1 PHE 314 H 0.37 0.57 -0.36 -0.55 8.34 8.37 3dwoX1 PHE 314 HA 0.08 0.06 0.61 -0.75 4.62 4.62 3dwoX1 PHE 314 HB2 0.26 0.00 0.03 -0.04 3.15 3.40 3dwoX1 PHE 314 HB3 0.00 0.08 0.16 -0.04 3.06 3.26 3dwoX1 PHE 314 HD2 -0.98 -0.01 -0.06 -0.04 7.28 6.19 3dwoX1 PHE 314 HE2 -0.43 0.03 -0.11 -0.04 7.38 6.83 3dwoX1 PHE 314 HZ -0.22 -0.00 -0.17 -0.04 7.32 6.89 3dwoX1 GLN 315 H -0.03 0.35 0.07 -0.55 8.47 8.31 3dwoX1 GLN 315 HA -0.00 0.08 0.70 -0.75 4.36 4.38 3dwoX1 GLN 315 HB2 -0.01 0.01 0.12 -0.04 2.15 2.22 3dwoX1 GLN 315 HB3 -0.01 -0.05 0.02 -0.04 2.02 1.94 3dwoX1 GLN 315 HG2 0.06 0.21 -0.08 -0.04 2.40 2.55 3dwoX1 GLN 315 HG3 0.04 -0.06 0.01 -0.04 2.39 2.34 3dwoX1 GLN 315 HE21 0.09 -0.04 -0.02 -0.04 6.97 6.96 3dwoX1 GLN 315 HE22 0.10 0.57 0.02 -0.04 7.69 8.34 3dwoX1 ASP 316 H -0.28 0.25 0.13 -0.55 8.40 7.95 3dwoX1 ASP 316 HA -0.22 0.13 0.63 -0.75 4.63 4.41 3dwoX1 ASP 316 HB2 -0.11 0.06 -0.23 -0.04 2.71 2.38 3dwoX1 ASP 316 HB3 -0.10 0.04 -0.28 -0.04 2.70 2.33 3dwoX1 LEU 317 H -0.05 0.77 0.24 -0.55 8.37 8.79 3dwoX1 LEU 317 HA 0.10 0.20 0.85 -0.75 4.35 4.75 3dwoX1 LEU 317 HB2 0.50 0.04 0.04 -0.04 1.64 2.17 3dwoX1 LEU 317 HB3 0.18 -0.05 0.09 -0.04 1.64 1.83 3dwoX1 LEU 317 HG 0.39 0.02 -0.07 -0.04 1.64 1.93 3dwoX1 LEU 317 HD13 0.16 -0.00 -0.10 -0.04 0.93 0.95 3dwoX1 LEU 317 HD23 0.12 0.02 -0.07 -0.04 0.89 0.91 3dwoX1 THR 318 H 0.03 0.23 0.09 -0.55 8.28 8.08 3dwoX1 THR 318 HA -0.02 0.28 1.34 -0.75 4.39 5.23 3dwoX1 THR 318 HB -0.00 -0.06 0.07 -0.04 4.32 4.29 3dwoX1 THR 318 HG23 -0.02 0.01 -0.26 -0.04 1.22 0.91 3dwoX1 LEU 319 H -0.04 0.58 0.32 -0.55 8.37 8.69 3dwoX1 LEU 319 HA -0.02 0.23 0.78 -0.75 4.35 4.58 3dwoX1 LEU 319 HB2 -0.07 0.02 0.03 -0.04 1.64 1.59 3dwoX1 LEU 319 HB3 -0.10 -0.07 0.20 -0.04 1.64 1.64 3dwoX1 LEU 319 HG -0.12 -0.05 -0.35 -0.04 1.64 1.09 3dwoX1 LEU 319 HD13 -0.01 0.03 -0.01 -0.04 0.93 0.90 3dwoX1 LEU 319 HD23 -0.29 -0.01 -0.12 -0.04 0.89 0.43 3dwoX1 LYS 320 H -0.02 0.67 0.40 -0.55 8.42 8.92 3dwoX1 LYS 320 HA -0.02 0.22 0.91 -0.75 4.32 4.67 3dwoX1 LYS 320 HB2 -0.00 -0.04 -0.10 -0.04 1.87 1.69 3dwoX1 LYS 320 HB3 0.00 -0.09 -0.32 -0.04 1.79 1.34 3dwoX1 LYS 320 HG2 -0.01 -0.00 -0.44 -0.04 1.46 0.97 3dwoX1 LYS 320 HG3 -0.01 0.04 -0.50 -0.04 1.46 0.96 3dwoX1 LYS 320 HD2 0.01 -0.06 -0.19 -0.04 1.69 1.41 3dwoX1 LYS 320 HD3 0.01 0.10 -0.31 -0.04 1.68 1.44 3dwoX1 LYS 320 HE2 0.00 0.00 -0.16 -0.04 2.99 2.80 3dwoX1 LYS 320 HE3 0.00 -0.03 -0.15 -0.04 2.99 2.78 3dwoX1 SER 321 H 0.01 0.92 0.16 -0.55 8.46 9.01 3dwoX1 SER 321 HA -0.09 0.10 0.76 -0.75 4.49 4.51 3dwoX1 SER 321 HB2 0.15 -0.00 -0.12 -0.04 3.95 3.94 3dwoX1 SER 321 HB3 0.10 0.04 0.08 -0.04 3.93 4.11 3dwoX1 HIS 322 H -0.23 0.16 0.02 -0.55 8.41 7.82 3dwoX1 HIS 322 HA 0.02 0.03 0.31 -0.75 4.63 4.23 3dwoX1 HIS 322 HB2 0.03 0.23 0.09 -0.04 3.26 3.56 3dwoX1 HIS 322 HB3 0.02 0.01 0.21 -0.04 3.20 3.40 3dwoX1 HIS 322 HD2 0.02 0.00 0.05 -0.04 6.97 7.00 3dwoX1 HIS 322 HE1 0.02 0.01 0.04 -0.04 7.75 7.78 3dwoX1 GLY 323 H 0.02 0.04 -0.26 -0.55 8.43 7.68 3dwoX1 GLY 323 HA2 0.03 -0.02 0.21 -0.51 4.01 3.72 3dwoX1 GLY 323 HA3 0.04 0.12 0.37 -0.51 4.01 4.04 3dwoX1 ASN 324 H 0.06 0.42 -0.75 -0.55 8.53 7.72 3dwoX1 ASN 324 HA 0.02 0.14 0.88 -0.75 4.76 5.05 3dwoX1 ASN 324 HB2 0.07 0.13 0.08 -0.04 2.88 3.11 3dwoX1 ASN 324 HB3 0.03 0.12 -0.02 -0.04 2.79 2.88 3dwoX1 ASN 324 HD21 0.03 -0.06 0.00 -0.04 7.03 6.96 3dwoX1 ASN 324 HD22 0.04 0.06 0.01 -0.04 7.74 7.80 3dwoX1 THR 325 H 0.00 0.14 0.11 -0.55 8.28 7.99 3dwoX1 THR 325 HA -0.02 0.10 0.52 -0.75 4.39 4.23 3dwoX1 THR 325 HB -0.01 0.02 0.05 -0.04 4.32 4.34 3dwoX1 THR 325 HG23 -0.04 0.02 -0.43 -0.04 1.22 0.73 3dwoX1 ILE 326 H -0.06 0.71 0.34 -0.55 8.25 8.69 3dwoX1 ILE 326 HA -0.08 0.09 0.65 -0.75 4.18 4.09 3dwoX1 ILE 326 HB -0.16 -0.00 0.02 -0.04 1.89 1.71 3dwoX1 ILE 326 HG12 -0.06 0.00 -0.22 -0.04 1.49 1.18 3dwoX1 ILE 326 HG13 -0.24 -0.02 -0.18 -0.04 1.21 0.72 3dwoX1 ILE 326 HG23 -0.25 -0.02 -0.19 -0.04 0.93 0.42 3dwoX1 ILE 326 HD13 -0.02 0.01 -0.14 -0.04 0.88 0.69 3dwoX1 VAL 327 H -0.09 0.34 0.22 -0.55 8.24 8.16 3dwoX1 VAL 327 HA -0.11 0.12 0.49 -0.75 4.13 3.87 3dwoX1 VAL 327 HB -0.16 0.10 -0.21 -0.04 2.12 1.82 3dwoX1 VAL 327 HG13 -0.11 -0.01 -0.12 -0.04 0.97 0.68 3dwoX1 VAL 327 HG23 -0.13 0.01 -0.14 -0.04 0.95 0.65 3dwoX1 SER 328 H -0.08 0.24 0.10 -0.55 8.46 8.17 3dwoX1 SER 328 HA -0.06 0.18 1.01 -0.75 4.49 4.87 3dwoX1 SER 328 HB2 -0.04 -0.02 -0.09 -0.04 3.95 3.75 3dwoX1 SER 328 HB3 -0.06 0.01 0.07 -0.04 3.93 3.92 3dwoX1 ILE 329 H -0.08 0.74 0.24 -0.55 8.25 8.60 3dwoX1 ILE 329 HA -0.17 0.21 0.98 -0.75 4.18 4.45 3dwoX1 ILE 329 HB -0.12 -0.04 0.18 -0.04 1.89 1.86 3dwoX1 ILE 329 HG12 -0.11 0.01 -0.12 -0.04 1.49 1.24 3dwoX1 ILE 329 HG13 -0.08 -0.11 -0.27 -0.04 1.21 0.71 3dwoX1 ILE 329 HG23 -0.46 0.04 -0.08 -0.04 0.93 0.40 3dwoX1 ILE 329 HD13 -0.01 0.01 -0.06 -0.04 0.88 0.78 3dwoX1 PRO 330 HA -0.16 0.05 0.72 -0.51 4.44 4.54 3dwoX1 PRO 330 HB2 -0.08 0.06 0.04 -0.04 2.28 2.25 3dwoX1 PRO 330 HB3 -0.05 0.02 0.09 -0.04 2.02 2.04 3dwoX1 PRO 330 HG2 -0.06 0.04 0.06 -0.04 2.03 2.03 3dwoX1 PRO 330 HG3 -0.08 -0.01 -0.04 -0.04 2.03 1.87 3dwoX1 PRO 330 HD2 -0.15 0.13 0.25 -0.04 3.68 3.87 3dwoX1 PRO 330 HD3 -0.12 0.29 0.24 -0.04 3.65 4.02 3dwoX1 TYR 331 H -0.06 0.47 0.35 -0.55 8.29 8.49 3dwoX1 TYR 331 HA 0.08 0.20 0.80 -0.75 4.56 4.89 3dwoX1 TYR 331 HB2 -0.54 -0.06 -0.24 -0.04 3.06 2.19 3dwoX1 TYR 331 HB3 0.13 -0.02 -0.13 -0.04 2.98 2.92 3dwoX1 TYR 331 HD2 -0.06 -0.05 -0.14 -0.04 7.15 6.87 3dwoX1 TYR 331 HE2 0.12 -0.02 -0.05 -0.04 6.85 6.85 3dwoX1 THR 332 H 0.06 0.38 0.30 -0.55 8.28 8.47 3dwoX1 THR 332 HA 0.14 0.01 0.46 -0.75 4.39 4.24 3dwoX1 THR 332 HB 0.11 -0.01 0.15 -0.04 4.32 4.54 3dwoX1 THR 332 HG23 0.08 -0.02 0.05 -0.04 1.22 1.29 3dwoX1 TYR 333 H 0.40 0.40 -0.07 -0.55 8.29 8.47 3dwoX1 TYR 333 HA 0.17 0.20 0.42 -0.75 4.56 4.59 3dwoX1 TYR 333 HB2 0.35 0.11 0.04 -0.04 3.06 3.53 3dwoX1 TYR 333 HB3 0.12 -0.05 -0.17 -0.04 2.98 2.84 3dwoX1 TYR 333 HD2 -0.26 0.04 -0.16 -0.04 7.15 6.72 3dwoX1 TYR 333 HE2 -0.62 -0.04 -0.08 -0.04 6.85 6.07 3dwoX1 ARG 334 H 0.02 0.55 0.27 -0.55 8.46 8.75 3dwoX1 ARG 334 HA 0.09 0.08 0.80 -0.75 4.34 4.55 3dwoX1 ARG 334 HB2 0.05 -0.06 0.11 -0.04 1.90 1.96 3dwoX1 ARG 334 HB3 -0.02 0.00 0.04 -0.04 1.80 1.78 3dwoX1 ARG 334 HG2 -0.04 0.17 0.04 -0.04 1.67 1.80 3dwoX1 ARG 334 HG3 -0.01 0.01 -0.08 -0.04 1.67 1.54 3dwoX1 ARG 334 HD2 0.06 -0.05 0.02 -0.04 3.22 3.21 3dwoX1 ARG 334 HD3 0.02 -0.09 0.01 -0.04 3.22 3.12 3dwoX1 ASN 335 H 0.10 0.07 0.14 -0.55 8.53 8.29 3dwoX1 ASN 335 HA -0.09 -0.11 0.62 -0.75 4.76 4.43 3dwoX1 ASN 335 HB2 0.18 -0.01 0.08 -0.04 2.88 3.10 3dwoX1 ASN 335 HB3 -0.29 0.07 0.07 -0.04 2.79 2.60 3dwoX1 ASN 335 HD21 0.33 0.00 -0.00 -0.04 7.03 7.32 3dwoX1 ASN 335 HD22 0.46 0.03 0.01 -0.04 7.74 8.20 3dwoX1 THR 336 H -0.37 0.49 0.42 -0.55 8.28 8.27 3dwoX1 THR 336 HA 0.06 0.20 0.98 -0.75 4.39 4.87 3dwoX1 THR 336 HB 0.02 0.10 -0.30 -0.04 4.32 4.10 3dwoX1 THR 336 HG23 0.08 -0.01 -0.08 -0.04 1.22 1.18 3dwoX1 TRP 337 H 0.24 0.21 0.28 -0.55 7.97 8.15 3dwoX1 TRP 337 HA 0.15 0.37 1.11 -0.75 4.62 5.50 3dwoX1 TRP 337 HB2 0.18 -0.03 0.10 -0.04 3.23 3.44 3dwoX1 TRP 337 HB3 0.18 -0.01 -0.00 -0.04 3.23 3.35 3dwoX1 TRP 337 HD1 0.22 0.01 -0.11 -0.04 7.22 7.30 3dwoX1 TRP 337 HE1 0.25 -0.01 -0.08 -0.04 10.20 10.32 3dwoX1 TRP 337 HE3 0.20 -0.02 -0.13 -0.04 7.59 7.60 3dwoX1 TRP 337 HZ2 -0.01 -0.01 -0.05 -0.04 7.44 7.33 3dwoX1 TRP 337 HZ3 0.19 0.00 -0.15 -0.04 7.13 7.12 3dwoX1 TRP 337 HH2 0.06 -0.01 -0.04 -0.04 7.19 7.15 3dwoX1 THR 338 H 0.37 0.31 0.31 -0.55 8.28 8.71 3dwoX1 THR 338 HA 0.04 0.36 1.09 -0.75 4.39 5.13 3dwoX1 THR 338 HB -0.05 0.05 0.03 -0.04 4.32 4.30 3dwoX1 THR 338 HG23 -0.01 0.01 0.07 -0.04 1.22 1.25 3dwoX1 LEU 339 H 0.20 0.51 0.42 -0.55 8.37 8.95 3dwoX1 LEU 339 HA 0.17 0.40 1.30 -0.75 4.35 5.46 3dwoX1 LEU 339 HB2 0.22 -0.05 0.20 -0.04 1.64 1.96 3dwoX1 LEU 339 HB3 0.14 0.03 0.17 -0.04 1.64 1.94 3dwoX1 LEU 339 HG 0.31 -0.03 -0.03 -0.04 1.64 1.85 3dwoX1 LEU 339 HD13 0.07 -0.00 0.02 -0.04 0.93 0.98 3dwoX1 LEU 339 HD23 0.16 0.01 -0.04 -0.04 0.89 0.98 3dwoX1 ALA 340 H 0.10 0.52 0.51 -0.55 8.40 8.99 3dwoX1 ALA 340 HA 0.07 0.25 1.18 -0.75 4.34 5.08 3dwoX1 ALA 340 HB3 -0.01 -0.00 -0.07 -0.04 1.41 1.27 3dwoX1 VAL 341 H 0.06 0.71 0.48 -0.55 8.24 8.94 3dwoX1 VAL 341 HA 0.08 0.29 1.07 -0.75 4.13 4.81 3dwoX1 VAL 341 HB 0.08 -0.02 0.04 -0.04 2.12 2.17 3dwoX1 VAL 341 HG13 0.05 -0.01 0.09 -0.04 0.97 1.06 3dwoX1 VAL 341 HG23 0.05 0.00 0.04 -0.04 0.95 1.01 3dwoX1 GLY 342 H 0.08 0.64 0.51 -0.55 8.43 9.11 3dwoX1 GLY 342 HA2 0.05 0.00 0.55 -0.51 4.01 4.11 3dwoX1 GLY 342 HA3 0.06 0.17 0.74 -0.51 4.01 4.48 3dwoX1 GLY 343 H 0.06 0.54 0.47 -0.55 8.43 8.96 3dwoX1 GLY 343 HA2 0.25 0.03 0.61 -0.51 4.01 4.39 3dwoX1 GLY 343 HA3 0.17 0.12 0.63 -0.51 4.01 4.42 3dwoX1 ASP 344 H 0.21 0.48 0.38 -0.55 8.40 8.92 3dwoX1 ASP 344 HA 0.04 0.29 1.09 -0.75 4.63 5.29 3dwoX1 ASP 344 HB2 0.06 -0.03 0.07 -0.04 2.71 2.77 3dwoX1 ASP 344 HB3 0.01 0.00 -0.09 -0.04 2.70 2.58 3dwoX1 TYR 345 H 0.15 0.71 0.39 -0.55 8.29 8.99 3dwoX1 TYR 345 HA 0.06 0.51 1.19 -0.75 4.56 5.56 3dwoX1 TYR 345 HB2 0.03 -0.02 -0.07 -0.04 3.06 2.96 3dwoX1 TYR 345 HB3 0.04 -0.08 0.17 -0.04 2.98 3.07 3dwoX1 TYR 345 HD2 0.03 -0.09 -0.16 -0.04 7.15 6.90 3dwoX1 TYR 345 HE2 0.02 -0.07 -0.11 -0.04 6.85 6.66 3dwoX1 LYS 346 H -0.36 0.53 0.30 -0.55 8.42 8.33 3dwoX1 LYS 346 HA -0.03 0.03 0.85 -0.75 4.32 4.41 3dwoX1 LYS 346 HB2 -0.19 -0.04 0.28 -0.04 1.87 1.87 3dwoX1 LYS 346 HB3 -0.08 0.18 0.09 -0.04 1.79 1.94 3dwoX1 LYS 346 HG2 -0.03 -0.00 -0.02 -0.04 1.46 1.37 3dwoX1 LYS 346 HG3 -0.06 -0.06 -0.01 -0.04 1.46 1.29 3dwoX1 LYS 346 HD2 -0.06 0.18 0.13 -0.04 1.69 1.90 3dwoX1 LYS 346 HD3 -0.04 0.00 0.02 -0.04 1.68 1.62 3dwoX1 LYS 346 HE2 -0.00 -0.02 -0.08 -0.04 2.99 2.85 3dwoX1 LYS 346 HE3 0.01 -0.05 -0.12 -0.04 2.99 2.79 3dwoX1 VAL 347 H 0.10 0.25 0.29 -0.55 8.24 8.33 3dwoX1 VAL 347 HA 0.14 0.08 0.55 -0.75 4.13 4.14 3dwoX1 VAL 347 HB 0.21 -0.09 0.05 -0.04 2.12 2.25 3dwoX1 VAL 347 HG13 0.10 -0.01 -0.04 -0.04 0.97 0.98 3dwoX1 VAL 347 HG23 0.22 0.01 -0.01 -0.04 0.95 1.13 3dwoX1 THR 348 H 0.13 0.45 0.20 -0.55 8.28 8.51 3dwoX1 THR 348 HA 0.05 0.23 0.71 -0.75 4.39 4.64 3dwoX1 THR 348 HB 0.11 -0.03 0.25 -0.04 4.32 4.60 3dwoX1 THR 348 HG23 0.16 0.03 -0.15 -0.04 1.22 1.22 3dwoX1 ASP 349 H 0.04 0.13 0.18 -0.55 8.40 8.20 3dwoX1 ASP 349 HA -0.02 0.20 0.55 -0.75 4.63 4.61 3dwoX1 ASP 349 HB2 -0.01 -0.04 0.09 -0.04 2.71 2.70 3dwoX1 ASP 349 HB3 -0.03 0.06 0.11 -0.04 2.70 2.80 3dwoX1 GLN 350 H 0.02 -0.14 -0.10 -0.55 8.47 7.71 3dwoX1 GLN 350 HA -0.34 0.26 0.86 -0.75 4.36 4.39 3dwoX1 GLN 350 HB2 0.01 -0.10 0.16 -0.04 2.15 2.18 3dwoX1 GLN 350 HB3 -0.52 0.06 0.09 -0.04 2.02 1.61 3dwoX1 GLN 350 HG2 -0.00 -0.13 0.04 -0.04 2.40 2.27 3dwoX1 GLN 350 HG3 0.06 -0.01 0.05 -0.04 2.39 2.46 3dwoX1 GLN 350 HE21 -0.11 -0.04 0.02 -0.04 6.97 6.80 3dwoX1 GLN 350 HE22 -0.00 -0.06 0.06 -0.04 7.69 7.64 3dwoX1 TRP 351 H 0.24 -0.10 0.09 -0.55 7.97 7.64 3dwoX1 TRP 351 HA 0.09 0.42 0.96 -0.75 4.62 5.34 3dwoX1 TRP 351 HB2 0.06 -0.11 0.14 -0.04 3.23 3.28 3dwoX1 TRP 351 HB3 0.06 0.06 0.04 -0.04 3.23 3.36 3dwoX1 TRP 351 HD1 0.10 -0.06 0.05 -0.04 7.22 7.26 3dwoX1 TRP 351 HE1 -0.03 0.00 -0.00 -0.04 10.20 10.13 3dwoX1 TRP 351 HE3 0.07 0.05 0.09 -0.04 7.59 7.75 3dwoX1 TRP 351 HZ2 -0.30 -0.01 -0.03 -0.04 7.44 7.06 3dwoX1 TRP 351 HZ3 0.02 -0.01 -0.09 -0.04 7.13 7.01 3dwoX1 TRP 351 HH2 -0.12 0.00 -0.05 -0.04 7.19 6.97 3dwoX1 THR 352 H 0.34 0.45 0.46 -0.55 8.28 8.99 3dwoX1 THR 352 HA 0.13 0.10 1.01 -0.75 4.39 4.88 3dwoX1 THR 352 HB 0.03 0.09 -0.10 -0.04 4.32 4.30 3dwoX1 THR 352 HG23 0.05 0.03 0.03 -0.04 1.22 1.28 3dwoX1 MET 353 H 0.17 0.83 0.46 -0.55 8.47 9.39 3dwoX1 MET 353 HA 0.15 0.23 1.26 -0.75 4.52 5.41 3dwoX1 MET 353 HB2 0.18 0.01 0.22 -0.04 2.15 2.52 3dwoX1 MET 353 HB3 0.09 0.07 0.12 -0.04 2.03 2.27 3dwoX1 MET 353 HG2 0.08 0.06 0.12 -0.04 2.63 2.86 3dwoX1 MET 353 HG3 0.14 -0.12 -0.09 -0.04 2.56 2.45 3dwoX1 MET 353 HE3 -0.01 -0.02 -0.01 -0.04 2.10 2.03 3dwoX1 ARG 354 H 0.09 0.86 0.49 -0.55 8.46 9.34 3dwoX1 ARG 354 HA 0.05 0.33 1.14 -0.75 4.34 5.11 3dwoX1 ARG 354 HB2 0.05 -0.12 -0.10 -0.04 1.90 1.69 3dwoX1 ARG 354 HB3 -0.01 0.07 -0.15 -0.04 1.80 1.68 3dwoX1 ARG 354 HG2 -0.00 0.05 -0.40 -0.04 1.67 1.27 3dwoX1 ARG 354 HG3 0.05 -0.07 -0.47 -0.04 1.67 1.14 3dwoX1 ARG 354 HD2 -0.01 -0.00 -0.16 -0.04 3.22 3.01 3dwoX1 ARG 354 HD3 -0.14 0.07 -0.24 -0.04 3.22 2.87 3dwoX1 ALA 355 H 0.04 0.45 0.42 -0.55 8.40 8.76 3dwoX1 ALA 355 HA 0.06 0.35 0.82 -0.75 4.34 4.82 3dwoX1 ALA 355 HB3 0.04 -0.01 0.13 -0.04 1.41 1.52 3dwoX1 GLY 356 H 0.07 0.53 0.47 -0.55 8.43 8.95 3dwoX1 GLY 356 HA2 0.05 0.09 0.68 -0.51 4.01 4.31 3dwoX1 GLY 356 HA3 0.06 0.07 0.33 -0.51 4.01 3.95 3dwoX1 VAL 357 H 0.06 0.64 0.47 -0.55 8.24 8.87 3dwoX1 VAL 357 HA 0.14 0.36 1.01 -0.75 4.13 4.90 3dwoX1 VAL 357 HB 0.07 0.03 0.24 -0.04 2.12 2.42 3dwoX1 VAL 357 HG13 0.05 -0.04 -0.04 -0.04 0.97 0.90 3dwoX1 VAL 357 HG23 0.04 -0.01 0.05 -0.04 0.95 0.99 3dwoX1 ALA 358 H 0.24 0.44 0.50 -0.55 8.40 9.04 3dwoX1 ALA 358 HA 0.12 0.21 1.08 -0.75 4.34 4.99 3dwoX1 ALA 358 HB3 -0.15 0.02 -0.03 -0.04 1.41 1.20 3dwoX1 TYR 359 H 0.22 0.85 0.50 -0.55 8.29 9.31 3dwoX1 TYR 359 HA 0.26 0.27 1.15 -0.75 4.56 5.49 3dwoX1 TYR 359 HB2 0.31 0.00 0.11 -0.04 3.06 3.44 3dwoX1 TYR 359 HB3 0.15 -0.06 0.28 -0.04 2.98 3.31 3dwoX1 TYR 359 HD2 -0.05 -0.01 0.04 -0.04 7.15 7.08 3dwoX1 TYR 359 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.75 3dwoX1 ASP 360 H -0.20 0.71 0.34 -0.55 8.40 8.71 3dwoX1 ASP 360 HA -0.24 0.15 1.17 -0.75 4.63 4.96 3dwoX1 ASP 360 HB2 -0.11 -0.06 -0.19 -0.04 2.71 2.31 3dwoX1 ASP 360 HB3 0.13 -0.03 0.12 -0.04 2.70 2.87 3dwoX1 GLN 361 H -0.24 0.54 0.35 -0.55 8.47 8.57 3dwoX1 GLN 361 HA -0.22 -0.05 0.66 -0.75 4.36 4.00 3dwoX1 GLN 361 HB2 0.02 -0.13 0.25 -0.04 2.15 2.24 3dwoX1 GLN 361 HB3 0.01 0.14 0.07 -0.04 2.02 2.20 3dwoX1 GLN 361 HG2 0.15 -0.03 0.09 -0.04 2.40 2.57 3dwoX1 GLN 361 HG3 -0.00 0.08 0.15 -0.04 2.39 2.57 3dwoX1 GLN 361 HE21 0.27 -0.01 0.03 -0.04 6.97 7.23 3dwoX1 GLN 361 HE22 0.33 -0.01 0.04 -0.04 7.69 8.01 3dwoX1 THR 362 H -0.09 -0.00 0.15 -0.55 8.28 7.78 3dwoX1 THR 362 HA -0.20 0.28 0.54 -0.75 4.39 4.25 3dwoX1 THR 362 HB -0.11 0.10 -0.38 -0.04 4.32 3.89 3dwoX1 THR 362 HG23 -0.08 0.03 0.02 -0.04 1.22 1.16 3dwoX1 PRO 363 HA -0.25 0.20 0.59 -0.51 4.44 4.48 3dwoX1 PRO 363 HB2 -0.72 -0.04 0.03 -0.04 2.28 1.51 3dwoX1 PRO 363 HB3 -0.70 0.04 0.03 -0.04 2.02 1.35 3dwoX1 PRO 363 HG2 -1.54 0.01 -0.03 -0.04 2.03 0.43 3dwoX1 PRO 363 HG3 -2.35 0.01 -0.09 -0.04 2.03 -0.44 3dwoX1 PRO 363 HD2 -0.54 -0.04 0.23 -0.04 3.68 3.30 3dwoX1 PRO 363 HD3 -0.50 0.28 0.12 -0.04 3.65 3.51 3dwoX1 THR 364 H -0.49 0.01 -0.19 -0.55 8.28 7.06 3dwoX1 THR 364 HA -0.45 0.12 0.48 -0.75 4.39 3.79 3dwoX1 THR 364 HB -0.10 -0.01 0.10 -0.04 4.32 4.27 3dwoX1 THR 364 HG23 -0.39 0.02 0.06 -0.04 1.22 0.87 3dwoX1 HIS 365 H 0.00 0.26 0.20 -0.55 8.41 8.33 3dwoX1 HIS 365 HA -0.01 0.15 0.66 -0.75 4.63 4.67 3dwoX1 HIS 365 HB2 0.03 -0.10 0.14 -0.04 3.26 3.29 3dwoX1 HIS 365 HB3 0.01 0.17 -0.10 -0.04 3.20 3.23 3dwoX1 HIS 365 HD2 0.11 0.08 -0.04 -0.04 6.97 7.08 3dwoX1 HIS 365 HE1 0.06 -0.03 -0.07 -0.04 7.75 7.67 3dwoX1 ASN 366 H 0.09 0.18 0.15 -0.55 8.53 8.39 3dwoX1 ASN 366 HA -0.00 0.15 0.37 -0.75 4.76 4.52 3dwoX1 ASN 366 HB2 0.06 -0.05 0.12 -0.04 2.88 2.98 3dwoX1 ASN 366 HB3 0.02 0.05 -0.03 -0.04 2.79 2.79 3dwoX1 ASN 366 HD21 0.03 0.01 0.06 -0.04 7.03 7.09 3dwoX1 ASN 366 HD22 0.04 -0.01 0.03 -0.04 7.74 7.76 3dwoX1 ALA 367 H -0.02 0.05 -0.17 -0.55 8.40 7.71 3dwoX1 ALA 367 HA -0.02 0.10 0.40 -0.75 4.34 4.07 3dwoX1 ALA 367 HB3 0.03 0.00 0.03 -0.04 1.41 1.43 3dwoX1 THR 368 H -0.45 0.24 -0.18 -0.55 8.28 7.35 3dwoX1 THR 368 HA -0.05 0.25 1.07 -0.75 4.39 4.91 3dwoX1 THR 368 HB 0.05 0.07 0.14 -0.04 4.32 4.53 3dwoX1 THR 368 HG23 -0.07 -0.06 -0.33 -0.04 1.22 0.72 3dwoX1 ARG 369 H -0.06 0.31 0.06 -0.55 8.46 8.22 3dwoX1 ARG 369 HA 0.14 -0.02 0.41 -0.75 4.34 4.12 3dwoX1 ARG 369 HB2 0.00 -0.07 -0.01 -0.04 1.90 1.79 3dwoX1 ARG 369 HB3 0.02 0.03 0.05 -0.04 1.80 1.86 3dwoX1 ARG 369 HG2 0.07 -0.00 -0.20 -0.04 1.67 1.50 3dwoX1 ARG 369 HG3 0.06 0.08 0.11 -0.04 1.67 1.89 3dwoX1 ARG 369 HD2 0.04 -0.05 -0.18 -0.04 3.22 2.99 3dwoX1 ARG 369 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 3dwoX1 ASP 370 H 0.18 0.12 0.14 -0.55 8.40 8.29 3dwoX1 ASP 370 HA 0.04 0.14 0.72 -0.75 4.63 4.79 3dwoX1 ASP 370 HB2 0.17 0.01 0.08 -0.04 2.71 2.92 3dwoX1 ASP 370 HB3 0.20 0.16 -0.12 -0.04 2.70 2.89 3dwoX1 PRO 371 HA 0.21 0.11 0.29 -0.51 4.44 4.54 3dwoX1 PRO 371 HB2 0.04 0.05 -0.19 -0.04 2.28 2.14 3dwoX1 PRO 371 HB3 -0.72 0.02 -0.06 -0.04 2.02 1.21 3dwoX1 PRO 371 HG2 -0.12 0.05 -0.06 -0.04 2.03 1.86 3dwoX1 PRO 371 HG3 -0.21 0.01 -0.09 -0.04 2.03 1.71 3dwoX1 PRO 371 HD2 0.12 0.16 -0.00 -0.04 3.68 3.92 3dwoX1 PRO 371 HD3 -0.08 0.12 0.11 -0.04 3.65 3.76 3dwoX1 ARG 372 H 0.23 0.06 -0.44 -0.55 8.46 7.76 3dwoX1 ARG 372 HA 0.29 0.08 0.27 -0.75 4.34 4.23 3dwoX1 ARG 372 HB2 0.13 -0.05 -0.05 -0.04 1.90 1.88 3dwoX1 ARG 372 HB3 0.09 0.00 -0.11 -0.04 1.80 1.74 3dwoX1 ARG 372 HG2 0.21 -0.00 -0.07 -0.04 1.67 1.76 3dwoX1 ARG 372 HG3 0.22 0.01 -0.04 -0.04 1.67 1.81 3dwoX1 ARG 372 HD2 0.17 -0.01 -0.06 -0.04 3.22 3.29 3dwoX1 ARG 372 HD3 0.07 -0.02 -0.05 -0.04 3.22 3.18 3dwoX1 ILE 373 H 0.15 0.09 -0.34 -0.55 8.25 7.61 3dwoX1 ILE 373 HA 0.12 0.23 0.64 -0.75 4.18 4.42 3dwoX1 ILE 373 HB 0.11 -0.05 0.12 -0.04 1.89 2.03 3dwoX1 ILE 373 HG12 0.03 -0.13 -0.44 -0.04 1.49 0.91 3dwoX1 ILE 373 HG13 0.11 -0.03 -0.17 -0.04 1.21 1.07 3dwoX1 ILE 373 HG23 0.09 -0.02 -0.10 -0.04 0.93 0.86 3dwoX1 ILE 373 HD13 0.05 0.10 -0.25 -0.04 0.88 0.73 3dwoX1 PRO 374 HA 0.09 0.13 0.60 -0.51 4.44 4.76 3dwoX1 PRO 374 HB2 0.18 -0.05 0.06 -0.04 2.28 2.42 3dwoX1 PRO 374 HB3 0.21 0.05 -0.13 -0.04 2.02 2.11 3dwoX1 PRO 374 HG2 0.18 -0.02 -0.09 -0.04 2.03 2.06 3dwoX1 PRO 374 HG3 0.42 0.02 -0.08 -0.04 2.03 2.34 3dwoX1 PRO 374 HD2 0.16 0.12 -0.17 -0.04 3.68 3.75 3dwoX1 PRO 374 HD3 0.28 0.29 -0.65 -0.04 3.65 3.53 3dwoX1 ASP 375 H 0.00 0.23 -0.26 -0.55 8.40 7.82 3dwoX1 ASP 375 HA 0.02 0.26 0.95 -0.75 4.63 5.10 3dwoX1 ASP 375 HB2 -0.02 0.02 0.09 -0.04 2.71 2.76 3dwoX1 ASP 375 HB3 0.00 0.00 -0.10 -0.04 2.70 2.56 3dwoX1 GLY 376 H -0.02 0.25 0.17 -0.55 8.43 8.28 3dwoX1 GLY 376 HA2 -0.04 0.11 0.70 -0.51 4.01 4.27 3dwoX1 GLY 376 HA3 -0.01 0.11 0.33 -0.51 4.01 3.93 3dwoX1 ASP 377 H -0.02 0.08 0.22 -0.55 8.40 8.14 3dwoX1 ASP 377 HA -0.10 0.17 0.65 -0.75 4.63 4.60 3dwoX1 ASP 377 HB2 0.00 -0.05 0.17 -0.04 2.71 2.80 3dwoX1 ASP 377 HB3 0.00 0.05 0.09 -0.04 2.70 2.80 3dwoX1 ARG 378 H -0.09 0.67 0.47 -0.55 8.46 8.96 3dwoX1 ARG 378 HA 0.03 0.34 1.24 -0.75 4.34 5.19 3dwoX1 ARG 378 HB2 0.25 -0.07 -0.01 -0.04 1.90 2.03 3dwoX1 ARG 378 HB3 0.01 -0.05 -0.09 -0.04 1.80 1.63 3dwoX1 ARG 378 HG2 -0.02 -0.06 -0.13 -0.04 1.67 1.42 3dwoX1 ARG 378 HG3 -0.01 0.04 -0.21 -0.04 1.67 1.46 3dwoX1 ARG 378 HD2 -0.02 0.03 0.06 -0.04 3.22 3.25 3dwoX1 ARG 378 HD3 0.11 -0.06 -0.04 -0.04 3.22 3.18 3dwoX1 TYR 379 H 0.27 0.61 0.40 -0.55 8.29 9.03 3dwoX1 TYR 379 HA 0.30 0.27 1.14 -0.75 4.56 5.51 3dwoX1 TYR 379 HB2 0.22 0.00 0.26 -0.04 3.06 3.51 3dwoX1 TYR 379 HB3 0.21 -0.01 0.08 -0.04 2.98 3.22 3dwoX1 TYR 379 HD2 0.15 0.09 0.14 -0.04 7.15 7.49 3dwoX1 TYR 379 HE2 0.07 -0.03 0.01 -0.04 6.85 6.86 3dwoX1 PHE 380 H 0.57 0.68 0.43 -0.55 8.34 9.46 3dwoX1 PHE 380 HA 0.15 0.31 1.24 -0.75 4.62 5.57 3dwoX1 PHE 380 HB2 0.10 -0.09 0.12 -0.04 3.15 3.24 3dwoX1 PHE 380 HB3 0.10 0.01 -0.11 -0.04 3.06 3.01 3dwoX1 PHE 380 HD2 0.12 -0.04 -0.29 -0.04 7.28 7.03 3dwoX1 PHE 380 HE2 0.08 0.01 -0.19 -0.04 7.38 7.25 3dwoX1 PHE 380 HZ 0.04 0.07 -0.16 -0.04 7.32 7.23 3dwoX1 ALA 381 H 0.16 0.65 0.40 -0.55 8.40 9.07 3dwoX1 ALA 381 HA 0.17 0.23 1.14 -0.75 4.34 5.12 3dwoX1 ALA 381 HB3 0.24 -0.02 0.15 -0.04 1.41 1.74 3dwoX1 SER 382 H 0.12 0.76 0.42 -0.55 8.46 9.21 3dwoX1 SER 382 HA 0.07 0.26 1.36 -0.75 4.49 5.42 3dwoX1 SER 382 HB2 0.12 -0.13 -0.21 -0.04 3.95 3.69 3dwoX1 SER 382 HB3 0.15 0.13 0.08 -0.04 3.93 4.25 3dwoX1 LEU 383 H 0.11 0.58 0.51 -0.55 8.37 9.02 3dwoX1 LEU 383 HA 0.08 0.25 1.09 -0.75 4.35 5.02 3dwoX1 LEU 383 HB2 0.14 -0.07 0.20 -0.04 1.64 1.87 3dwoX1 LEU 383 HB3 0.08 0.00 0.16 -0.04 1.64 1.85 3dwoX1 LEU 383 HG 0.11 -0.04 -0.21 -0.04 1.64 1.46 3dwoX1 LEU 383 HD13 0.07 -0.02 0.02 -0.04 0.93 0.96 3dwoX1 LEU 383 HD23 0.06 0.03 0.20 -0.04 0.89 1.14 3dwoX1 GLY 384 H 0.08 0.75 0.43 -0.55 8.43 9.15 3dwoX1 GLY 384 HA2 0.12 0.16 0.95 -0.51 4.01 4.73 3dwoX1 GLY 384 HA3 0.10 -0.04 0.42 -0.51 4.01 3.98 3dwoX1 ALA 385 H 0.13 0.59 0.43 -0.55 8.40 9.00 3dwoX1 ALA 385 HA 0.18 0.28 0.99 -0.75 4.34 5.05 3dwoX1 ALA 385 HB3 0.29 -0.01 0.07 -0.04 1.41 1.73 3dwoX1 GLY 386 H 0.22 0.59 0.45 -0.55 8.43 9.14 3dwoX1 GLY 386 HA2 0.06 0.24 1.14 -0.51 4.01 4.94 3dwoX1 GLY 386 HA3 0.04 -0.02 0.33 -0.51 4.01 3.85 3dwoX1 TYR 387 H -0.08 0.72 0.39 -0.55 8.29 8.77 3dwoX1 TYR 387 HA -0.63 0.39 1.06 -0.75 4.56 4.63 3dwoX1 TYR 387 HB2 -1.37 -0.02 -0.11 -0.04 3.06 1.52 3dwoX1 TYR 387 HB3 -0.60 -0.04 0.16 -0.04 2.98 2.47 3dwoX1 TYR 387 HD2 -1.66 -0.03 -0.13 -0.04 7.15 5.28 3dwoX1 TYR 387 HE2 -0.86 -0.08 -0.04 -0.04 6.85 5.82 3dwoX1 ARG 388 H -0.70 0.51 0.29 -0.55 8.46 8.01 3dwoX1 ARG 388 HA -0.27 0.07 0.93 -0.75 4.34 4.32 3dwoX1 ARG 388 HB2 -0.17 0.01 0.06 -0.04 1.90 1.76 3dwoX1 ARG 388 HB3 -0.19 -0.02 0.06 -0.04 1.80 1.61 3dwoX1 ARG 388 HG2 -0.33 0.08 0.35 -0.04 1.67 1.73 3dwoX1 ARG 388 HG3 -0.32 -0.09 0.05 -0.04 1.67 1.26 3dwoX1 ARG 388 HD2 -0.12 0.34 0.18 -0.04 3.22 3.58 3dwoX1 ARG 388 HD3 -0.11 -0.06 0.02 -0.04 3.22 3.03 3dwoX1 PHE 389 H 0.01 0.45 0.32 -0.55 8.34 8.57 3dwoX1 PHE 389 HA -0.30 0.00 0.54 -0.75 4.62 4.11 3dwoX1 PHE 389 HB2 -0.04 0.06 0.28 -0.04 3.15 3.41 3dwoX1 PHE 389 HB3 -0.01 -0.12 -0.03 -0.04 3.06 2.86 3dwoX1 PHE 389 HD2 0.05 0.18 0.08 -0.04 7.28 7.56 3dwoX1 PHE 389 HE2 0.09 -0.01 -0.04 -0.04 7.38 7.38 3dwoX1 PHE 389 HZ 0.07 0.00 -0.03 -0.04 7.32 7.32 3dwoX1 GLN 390 H 0.08 0.08 0.21 -0.55 8.47 8.30 3dwoX1 GLN 390 HA -0.02 0.16 0.51 -0.75 4.36 4.26 3dwoX1 GLN 390 HB2 0.08 0.02 0.07 -0.04 2.15 2.28 3dwoX1 GLN 390 HB3 0.04 0.04 0.12 -0.04 2.02 2.17 3dwoX1 GLN 390 HG2 0.13 0.03 0.09 -0.04 2.40 2.62 3dwoX1 GLN 390 HG3 0.08 0.05 0.19 -0.04 2.39 2.67 3dwoX1 GLN 390 HE21 0.26 0.03 0.04 -0.04 6.97 7.26 3dwoX1 GLN 390 HE22 0.18 0.03 0.05 -0.04 7.69 7.91 3dwoX1 SER 391 H 0.14 0.06 0.04 -0.55 8.46 8.14 3dwoX1 SER 391 HA 0.05 0.23 0.68 -0.75 4.49 4.69 3dwoX1 SER 391 HB2 0.04 0.04 0.19 -0.04 3.95 4.17 3dwoX1 SER 391 HB3 0.06 -0.01 0.08 -0.04 3.93 4.01 3dwoX1 MET 392 H 0.09 0.29 -0.75 -0.55 8.47 7.55 3dwoX1 MET 392 HA 0.03 0.32 1.04 -0.75 4.52 5.15 3dwoX1 MET 392 HB2 -0.01 -0.05 -0.10 -0.04 2.15 1.94 3dwoX1 MET 392 HB3 0.14 -0.05 0.06 -0.04 2.03 2.14 3dwoX1 MET 392 HG2 -0.02 -0.02 -0.06 -0.04 2.63 2.48 3dwoX1 MET 392 HG3 0.10 0.03 -0.26 -0.04 2.56 2.39 3dwoX1 MET 392 HE3 -0.07 0.00 -0.07 -0.04 2.10 1.92 3dwoX1 PRO 393 HA 0.04 0.11 0.38 -0.51 4.44 4.46 3dwoX1 PRO 393 HB2 0.17 0.01 0.06 -0.04 2.28 2.48 3dwoX1 PRO 393 HB3 0.08 0.04 0.15 -0.04 2.02 2.24 3dwoX1 PRO 393 HG2 0.08 0.02 0.06 -0.04 2.03 2.14 3dwoX1 PRO 393 HG3 0.05 0.05 0.02 -0.04 2.03 2.12 3dwoX1 PRO 393 HD2 0.08 0.08 0.11 -0.04 3.68 3.91 3dwoX1 PRO 393 HD3 0.04 0.23 0.23 -0.04 3.65 4.11 3dwoX1 GLU 394 H 0.06 0.36 -1.39 -0.55 8.60 7.09 3dwoX1 GLU 394 HA 0.03 0.01 0.34 -0.75 4.29 3.92 3dwoX1 GLU 394 HB2 -0.08 0.53 0.40 -0.04 2.09 2.91 3dwoX1 GLU 394 HB3 -0.07 -0.18 0.21 -0.04 1.99 1.92 3dwoX1 GLU 394 HG2 -0.02 0.02 -0.13 -0.04 2.34 2.17 3dwoX1 GLU 394 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.30 3dwoX1 LEU 395 H 0.14 0.20 0.12 -0.55 8.37 8.27 3dwoX1 LEU 395 HA 0.21 0.31 0.90 -0.75 4.35 5.02 3dwoX1 LEU 395 HB2 0.19 0.06 -0.14 -0.04 1.64 1.71 3dwoX1 LEU 395 HB3 0.07 -0.11 0.10 -0.04 1.64 1.65 3dwoX1 LEU 395 HG -0.08 -0.00 -0.05 -0.04 1.64 1.47 3dwoX1 LEU 395 HD13 -0.09 -0.02 -0.13 -0.04 0.93 0.65 3dwoX1 LEU 395 HD23 0.09 0.03 -0.08 -0.04 0.89 0.90 3dwoX1 SER 396 H 0.11 0.67 0.39 -0.55 8.46 9.08 3dwoX1 SER 396 HA 0.05 0.28 1.30 -0.75 4.49 5.37 3dwoX1 SER 396 HB2 -0.03 0.03 -0.05 -0.04 3.95 3.86 3dwoX1 SER 396 HB3 -0.02 -0.01 -0.01 -0.04 3.93 3.84 3dwoX1 ILE 397 H 0.01 0.67 0.45 -0.55 8.25 8.83 3dwoX1 ILE 397 HA 0.10 0.34 1.21 -0.75 4.18 5.08 3dwoX1 ILE 397 HB 0.07 -0.04 0.16 -0.04 1.89 2.04 3dwoX1 ILE 397 HG12 0.44 -0.02 -0.12 -0.04 1.49 1.76 3dwoX1 ILE 397 HG13 0.37 -0.02 -0.01 -0.04 1.21 1.51 3dwoX1 ILE 397 HG23 0.11 0.02 0.02 -0.04 0.93 1.04 3dwoX1 ILE 397 HD13 0.17 0.05 -0.08 -0.04 0.88 0.98 3dwoX1 ASP 398 H 0.09 0.51 0.43 -0.55 8.40 8.88 3dwoX1 ASP 398 HA 0.09 0.31 1.18 -0.75 4.63 5.45 3dwoX1 ASP 398 HB2 0.09 -0.15 0.01 -0.04 2.71 2.62 3dwoX1 ASP 398 HB3 0.10 0.06 -0.08 -0.04 2.70 2.73 3dwoX1 ALA 399 H 0.13 0.67 0.45 -0.55 8.40 9.09 3dwoX1 ALA 399 HA 0.12 0.34 1.08 -0.75 4.34 5.13 3dwoX1 ALA 399 HB3 0.13 -0.01 0.09 -0.04 1.41 1.58 3dwoX1 ALA 400 H 0.12 0.51 0.43 -0.55 8.40 8.91 3dwoX1 ALA 400 HA 0.13 0.24 0.85 -0.75 4.34 4.81 3dwoX1 ALA 400 HB3 0.16 0.00 -0.15 -0.04 1.41 1.38 3dwoX1 TYR 401 H 0.13 0.70 0.45 -0.55 8.29 9.01 3dwoX1 TYR 401 HA -0.25 0.29 1.08 -0.75 4.56 4.92 3dwoX1 TYR 401 HB2 -0.09 -0.03 0.07 -0.04 3.06 2.98 3dwoX1 TYR 401 HB3 -0.05 -0.03 0.19 -0.04 2.98 3.05 3dwoX1 TYR 401 HD2 -0.50 0.00 0.02 -0.04 7.15 6.63 3dwoX1 TYR 401 HE2 -0.48 -0.02 -0.04 -0.04 6.85 6.27 3dwoX1 SER 402 H -0.94 0.53 0.39 -0.55 8.46 7.90 3dwoX1 SER 402 HA -0.25 0.33 1.11 -0.75 4.49 4.93 3dwoX1 SER 402 HB2 0.20 0.05 -0.20 -0.04 3.95 3.96 3dwoX1 SER 402 HB3 -0.14 -0.09 0.03 -0.04 3.93 3.69 3dwoX1 ARG 403 H -0.25 0.68 0.44 -0.55 8.46 8.77 3dwoX1 ARG 403 HA -0.51 0.22 1.20 -0.75 4.34 4.50 3dwoX1 ARG 403 HB2 -0.26 -0.03 0.12 -0.04 1.90 1.68 3dwoX1 ARG 403 HB3 -0.18 0.00 0.25 -0.04 1.80 1.83 3dwoX1 ARG 403 HG2 -0.67 -0.05 0.02 -0.04 1.67 0.92 3dwoX1 ARG 403 HG3 -1.53 -0.04 -0.25 -0.04 1.67 -0.19 3dwoX1 ARG 403 HD2 -0.47 0.34 0.41 -0.04 3.22 3.45 3dwoX1 ARG 403 HD3 -0.31 -0.08 0.09 -0.04 3.22 2.87 3dwoX1 GLN 404 H -0.46 0.85 0.39 -0.55 8.47 8.70 3dwoX1 GLN 404 HA -0.38 0.30 1.14 -0.75 4.36 4.66 3dwoX1 GLN 404 HB2 -0.38 -0.08 0.14 -0.04 2.15 1.79 3dwoX1 GLN 404 HB3 -0.47 0.04 -0.07 -0.04 2.02 1.47 3dwoX1 GLN 404 HG2 -0.82 0.05 -0.16 -0.04 2.40 1.43 3dwoX1 GLN 404 HG3 -1.50 0.01 -0.22 -0.04 2.39 0.64 3dwoX1 GLN 404 HE21 -0.26 0.05 -0.37 -0.04 6.97 6.36 3dwoX1 GLN 404 HE22 -0.15 0.01 -0.41 -0.04 7.69 7.09 3dwoX1 PHE 405 H 0.18 0.70 0.37 -0.55 8.34 9.04 3dwoX1 PHE 405 HA -0.02 0.11 0.91 -0.75 4.62 4.88 3dwoX1 PHE 405 HB2 0.16 -0.06 0.28 -0.04 3.15 3.49 3dwoX1 PHE 405 HB3 0.08 0.03 0.07 -0.04 3.06 3.20 3dwoX1 PHE 405 HD2 0.06 0.09 0.04 -0.04 7.28 7.43 3dwoX1 PHE 405 HE2 0.02 -0.01 0.00 -0.04 7.38 7.35 3dwoX1 PHE 405 HZ 0.02 -0.02 0.00 -0.04 7.32 7.29 3dwoX1 VAL 406 H 0.03 0.28 0.25 -0.55 8.24 8.26 3dwoX1 VAL 406 HA 0.03 0.26 0.91 -0.75 4.13 4.58 3dwoX1 VAL 406 HB -0.00 0.07 0.07 -0.04 2.12 2.22 3dwoX1 VAL 406 HG13 -0.00 0.12 -0.04 -0.04 0.97 1.01 3dwoX1 VAL 406 HG23 -0.06 0.00 -0.19 -0.04 0.95 0.66 3dwoX1 LYS 407 H 0.02 0.46 0.19 -0.55 8.42 8.54 3dwoX1 LYS 407 HA 0.05 0.01 0.55 -0.75 4.32 4.17 3dwoX1 LYS 407 HB2 0.02 0.01 0.11 -0.04 1.87 1.97 3dwoX1 LYS 407 HB3 0.01 -0.02 0.12 -0.04 1.79 1.86 3dwoX1 LYS 407 HG2 0.00 0.01 0.15 -0.04 1.46 1.57 3dwoX1 LYS 407 HG3 0.01 -0.00 -0.09 -0.04 1.46 1.34 3dwoX1 LYS 407 HD2 0.02 -0.09 0.04 -0.04 1.69 1.62 3dwoX1 LYS 407 HD3 0.02 0.18 -0.05 -0.04 1.68 1.79 3dwoX1 LYS 407 HE2 0.02 0.01 0.04 -0.04 2.99 3.02 3dwoX1 LYS 407 HE3 0.02 -0.05 0.06 -0.04 2.99 2.98 3dwoX1 GLU 408 H 0.03 0.03 0.22 -0.55 8.60 8.34 3dwoX1 GLU 408 HA 0.03 0.22 0.65 -0.75 4.29 4.43 3dwoX1 GLU 408 HB2 0.03 -0.03 0.17 -0.04 2.09 2.21 3dwoX1 GLU 408 HB3 0.02 -0.08 0.17 -0.04 1.99 2.06 3dwoX1 GLU 408 HG2 0.01 0.02 -0.24 -0.04 2.34 2.09 3dwoX1 GLU 408 HG3 0.02 0.10 -0.10 -0.04 2.34 2.32 3dwoX1 VAL 409 H 0.04 0.46 0.34 -0.55 8.24 8.52 3dwoX1 VAL 409 HA 0.02 0.19 1.06 -0.75 4.13 4.64 3dwoX1 VAL 409 HB 0.03 0.09 -0.01 -0.04 2.12 2.18 3dwoX1 VAL 409 HG13 0.01 0.03 -0.16 -0.04 0.97 0.82 3dwoX1 VAL 409 HG23 0.04 0.00 -0.16 -0.04 0.95 0.79 3dwoX1 PRO 410 HA 0.02 0.23 0.88 -0.51 4.44 5.06 3dwoX1 PRO 410 HB2 0.02 0.04 -0.01 -0.04 2.28 2.28 3dwoX1 PRO 410 HB3 0.01 -0.01 0.07 -0.04 2.02 2.06 3dwoX1 PRO 410 HG2 0.02 0.00 0.09 -0.04 2.03 2.11 3dwoX1 PRO 410 HG3 0.02 -0.00 0.08 -0.04 2.03 2.08 3dwoX1 PRO 410 HD2 0.02 0.08 0.25 -0.04 3.68 3.99 3dwoX1 PRO 410 HD3 0.02 0.15 0.17 -0.04 3.65 3.95 3dwoX1 LEU 411 H 0.04 0.79 0.28 -0.55 8.37 8.93 3dwoX1 LEU 411 HA 0.03 0.23 0.73 -0.75 4.35 4.59 3dwoX1 LEU 411 HB2 0.21 -0.08 -0.16 -0.04 1.64 1.57 3dwoX1 LEU 411 HB3 0.04 -0.06 -0.12 -0.04 1.64 1.45 3dwoX1 LEU 411 HG 0.06 0.09 -0.32 -0.04 1.64 1.43 3dwoX1 LEU 411 HD13 0.11 0.08 -0.47 -0.04 0.93 0.61 3dwoX1 LEU 411 HD23 0.18 -0.01 -0.30 -0.04 0.89 0.72 3dwoX1 LYS 412 H -0.01 0.36 0.02 -0.55 8.42 8.24 3dwoX1 LYS 412 HA -0.01 0.34 0.85 -0.75 4.32 4.75 3dwoX1 LYS 412 HB2 -0.00 0.11 0.04 -0.04 1.87 1.98 3dwoX1 LYS 412 HB3 0.00 -0.01 0.18 -0.04 1.79 1.92 3dwoX1 LYS 412 HG2 0.01 -0.11 -0.39 -0.04 1.46 0.94 3dwoX1 LYS 412 HG3 0.01 -0.05 -0.08 -0.04 1.46 1.30 3dwoX1 LYS 412 HD2 0.01 0.01 0.04 -0.04 1.69 1.71 3dwoX1 LYS 412 HD3 0.01 0.09 0.02 -0.04 1.68 1.76 3dwoX1 LYS 412 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 3dwoX1 LYS 412 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 3dwoX1 THR 413 H -0.10 -0.01 -0.14 -0.55 8.28 7.48 3dwoX1 THR 413 HA -0.01 0.15 0.35 -0.75 4.39 4.13 3dwoX1 THR 413 HB -0.64 -0.14 -0.02 -0.04 4.32 3.48 3dwoX1 THR 413 HG23 0.16 0.03 -0.12 -0.04 1.22 1.25 3dwoX1 VAL 414 H 0.08 0.26 0.24 -0.55 8.24 8.27 3dwoX1 VAL 414 HA 0.19 0.23 1.02 -0.75 4.13 4.82 3dwoX1 VAL 414 HB 0.05 -0.05 0.14 -0.04 2.12 2.22 3dwoX1 VAL 414 HG13 0.06 0.01 -0.14 -0.04 0.97 0.85 3dwoX1 VAL 414 HG23 0.04 0.05 -0.04 -0.04 0.95 0.95 3dwoX1 ASN 415 H 0.18 0.77 0.11 -0.55 8.53 9.05 3dwoX1 ASN 415 HA -0.02 0.10 0.76 -0.75 4.76 4.85 3dwoX1 ASN 415 HB2 -0.24 -0.04 -0.00 -0.04 2.88 2.55 3dwoX1 ASN 415 HB3 -0.20 -0.07 -0.19 -0.04 2.79 2.29 3dwoX1 ASN 415 HD21 -1.20 0.30 -0.22 -0.04 7.03 5.87 3dwoX1 ASN 415 HD22 -0.90 -0.15 -0.11 -0.04 7.74 6.54 3dwoX1 GLN 416 H -0.07 0.12 0.14 -0.55 8.47 8.12 3dwoX1 GLN 416 HA -0.02 0.16 0.42 -0.75 4.36 4.17 3dwoX1 GLN 416 HB2 -0.05 -0.06 0.16 -0.04 2.15 2.16 3dwoX1 GLN 416 HB3 -0.05 0.12 0.16 -0.04 2.02 2.21 3dwoX1 GLN 416 HG2 -0.10 0.04 0.10 -0.04 2.40 2.39 3dwoX1 GLN 416 HG3 -0.12 -0.23 -0.18 -0.04 2.39 1.82 3dwoX1 GLN 416 HE21 -0.10 0.49 0.10 -0.04 6.97 7.42 3dwoX1 GLN 416 HE22 -0.10 -0.03 0.06 -0.04 7.69 7.58 3dwoX1 ASP 417 H 0.00 0.18 0.16 -0.55 8.40 8.19 3dwoX1 ASP 417 HA 0.01 0.11 0.33 -0.75 4.63 4.33 3dwoX1 ASP 417 HB2 0.15 -0.10 0.15 -0.04 2.71 2.87 3dwoX1 ASP 417 HB3 0.19 0.15 -0.12 -0.04 2.70 2.88 3dwoX1 ARG 418 H -0.17 0.11 -0.08 -0.55 8.46 7.76 3dwoX1 ARG 418 HA -0.28 0.12 0.36 -0.75 4.34 3.79 3dwoX1 ARG 418 HB2 -0.73 0.01 0.09 -0.04 1.90 1.23 3dwoX1 ARG 418 HB3 -1.39 0.04 0.07 -0.04 1.80 0.48 3dwoX1 ARG 418 HG2 -0.28 -0.08 -0.02 -0.04 1.67 1.25 3dwoX1 ARG 418 HG3 -0.27 0.01 -0.24 -0.04 1.67 1.13 3dwoX1 ARG 418 HD2 -0.22 -0.07 0.08 -0.04 3.22 2.97 3dwoX1 ARG 418 HD3 -0.34 0.07 0.02 -0.04 3.22 2.93 3dwoX1 LEU 419 H -0.14 0.31 -0.70 -0.55 8.37 7.30 3dwoX1 LEU 419 HA -0.15 0.16 0.81 -0.75 4.35 4.41 3dwoX1 LEU 419 HB2 -0.16 -0.01 0.01 -0.04 1.64 1.44 3dwoX1 LEU 419 HB3 -0.22 0.10 0.17 -0.04 1.64 1.64 3dwoX1 LEU 419 HG -0.16 -0.10 -0.17 -0.04 1.64 1.17 3dwoX1 LEU 419 HD13 -0.13 0.00 -0.02 -0.04 0.93 0.75 3dwoX1 LEU 419 HD23 -0.15 0.04 -0.09 -0.04 0.89 0.65 3dwoX1 GLY 420 H -0.08 0.54 -0.26 -0.55 8.43 8.08 3dwoX1 GLY 420 HA2 -0.05 -0.08 0.05 -0.51 4.01 3.42 3dwoX1 GLY 420 HA3 -0.07 0.10 0.75 -0.51 4.01 4.28 3dwoX1 GLY 421 H -0.06 0.33 -0.30 -0.55 8.43 7.85 3dwoX1 GLY 421 HA2 0.02 0.34 0.22 -0.51 4.01 4.09 3dwoX1 GLY 421 HA3 0.07 -0.00 0.32 -0.51 4.01 3.89 3dwoX1 GLY 422 H -0.05 -0.00 -0.40 -0.55 8.43 7.44 3dwoX1 GLY 422 HA2 0.14 0.11 0.24 -0.51 4.01 3.99 3dwoX1 GLY 422 HA3 0.11 -0.01 0.31 -0.51 4.01 3.91 3dwoX1 ARG 423 H 0.26 0.41 0.29 -0.55 8.46 8.86 3dwoX1 ARG 423 HA 0.31 0.23 0.70 -0.75 4.34 4.83 3dwoX1 ARG 423 HB2 0.06 0.18 0.07 -0.04 1.90 2.17 3dwoX1 ARG 423 HB3 0.12 0.04 -0.23 -0.04 1.80 1.69 3dwoX1 ARG 423 HG2 0.12 -0.08 -0.09 -0.04 1.67 1.57 3dwoX1 ARG 423 HG3 0.14 -0.03 -0.39 -0.04 1.67 1.35 3dwoX1 ARG 423 HD2 -0.02 0.06 -0.11 -0.04 3.22 3.11 3dwoX1 ARG 423 HD3 -0.01 0.02 -0.10 -0.04 3.22 3.09 3dwoX1 LEU 424 H -0.21 0.77 0.18 -0.55 8.37 8.56 3dwoX1 LEU 424 HA -0.12 0.14 0.98 -0.75 4.35 4.59 3dwoX1 LEU 424 HB2 -0.30 -0.10 -0.09 -0.04 1.64 1.11 3dwoX1 LEU 424 HB3 -0.17 -0.00 -0.01 -0.04 1.64 1.41 3dwoX1 LEU 424 HG -1.71 0.02 -0.15 -0.04 1.64 -0.25 3dwoX1 LEU 424 HD13 -0.64 -0.01 -0.08 -0.04 0.93 0.16 3dwoX1 LEU 424 HD23 -0.64 -0.01 -0.10 -0.04 0.89 0.10 3dwoX1 ASP 425 H 0.09 0.52 0.08 -0.55 8.40 8.54 3dwoX1 ASP 425 HA 0.05 0.24 0.79 -0.75 4.63 4.95 3dwoX1 ASP 425 HB2 0.15 0.09 -0.15 -0.04 2.71 2.75 3dwoX1 ASP 425 HB3 0.22 -0.12 0.12 -0.04 2.70 2.88 3dwoX1 GLY 426 H 0.04 0.63 0.30 -0.55 8.43 8.85 3dwoX1 GLY 426 HA2 -0.10 0.06 0.61 -0.51 4.01 4.07 3dwoX1 GLY 426 HA3 -0.30 -0.01 0.55 -0.51 4.01 3.75 3dwoX1 ARG 427 H -0.40 0.58 0.40 -0.55 8.46 8.49 3dwoX1 ARG 427 HA 0.00 0.14 0.93 -0.75 4.34 4.66 3dwoX1 ARG 427 HB2 -0.01 0.10 -0.05 -0.04 1.90 1.89 3dwoX1 ARG 427 HB3 -0.02 -0.03 -0.14 -0.04 1.80 1.57 3dwoX1 ARG 427 HG2 -0.12 -0.02 0.05 -0.04 1.67 1.55 3dwoX1 ARG 427 HG3 -0.07 -0.03 -0.03 -0.04 1.67 1.49 3dwoX1 ARG 427 HD2 -0.04 -0.04 -0.06 -0.04 3.22 3.04 3dwoX1 ARG 427 HD3 -0.02 -0.00 -0.11 -0.04 3.22 3.05 3dwoX1 ALA 428 H 0.07 0.57 0.29 -0.55 8.40 8.79 3dwoX1 ALA 428 HA 0.17 0.28 1.15 -0.75 4.34 5.18 3dwoX1 ALA 428 HB3 0.21 0.00 0.04 -0.04 1.41 1.62 3dwoX1 THR 429 H 0.11 0.60 0.35 -0.55 8.28 8.80 3dwoX1 THR 429 HA 0.04 0.15 0.96 -0.75 4.39 4.79 3dwoX1 THR 429 HB 0.04 -0.06 0.10 -0.04 4.32 4.35 3dwoX1 THR 429 HG23 0.02 0.00 -0.11 -0.04 1.22 1.09 3dwoX1 SER 430 H 0.02 0.28 0.17 -0.55 8.46 8.38 3dwoX1 SER 430 HA -0.02 0.35 1.13 -0.75 4.49 5.19 3dwoX1 SER 430 HB2 -0.00 -0.03 0.03 -0.04 3.95 3.90 3dwoX1 SER 430 HB3 -0.04 0.01 0.08 -0.04 3.93 3.94 3dwoX1 LYS 431 H -0.10 0.58 0.47 -0.55 8.42 8.82 3dwoX1 LYS 431 HA -0.12 0.16 0.91 -0.75 4.32 4.52 3dwoX1 LYS 431 HB2 -0.09 -0.08 0.08 -0.04 1.87 1.74 3dwoX1 LYS 431 HB3 -0.13 0.01 0.09 -0.04 1.79 1.73 3dwoX1 LYS 431 HG2 -0.05 -0.01 0.09 -0.04 1.46 1.45 3dwoX1 LYS 431 HG3 -0.03 0.26 -0.30 -0.04 1.46 1.36 3dwoX1 LYS 431 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 3dwoX1 LYS 431 HD3 -0.02 -0.02 -0.18 -0.04 1.68 1.41 3dwoX1 LYS 431 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.90 3dwoX1 LYS 431 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.86 3dwoX1 GLY 432 H -0.25 0.48 0.43 -0.55 8.43 8.55 3dwoX1 GLY 432 HA2 -0.24 0.33 1.15 -0.51 4.01 4.74 3dwoX1 GLY 432 HA3 -0.25 0.01 0.40 -0.51 4.01 3.67 3dwoX1 GLN 433 H -0.26 0.59 0.43 -0.55 8.47 8.69 3dwoX1 GLN 433 HA -0.46 0.30 0.97 -0.75 4.36 4.41 3dwoX1 GLN 433 HB2 -0.38 0.01 0.19 -0.04 2.15 1.94 3dwoX1 GLN 433 HB3 -0.20 -0.00 -0.06 -0.04 2.02 1.72 3dwoX1 GLN 433 HG2 -0.04 0.06 0.15 -0.04 2.40 2.53 3dwoX1 GLN 433 HG3 0.05 -0.02 -0.09 -0.04 2.39 2.28 3dwoX1 GLN 433 HE21 0.11 -0.02 -0.03 -0.04 6.97 6.99 3dwoX1 GLN 433 HE22 0.09 -0.00 -0.02 -0.04 7.69 7.72 3dwoX1 VAL 434 H -0.69 0.66 0.45 -0.55 8.24 8.11 3dwoX1 VAL 434 HA -0.33 0.34 1.18 -0.75 4.13 4.57 3dwoX1 VAL 434 HB -0.89 -0.06 0.01 -0.04 2.12 1.15 3dwoX1 VAL 434 HG13 -1.00 -0.00 -0.27 -0.04 0.97 -0.34 3dwoX1 VAL 434 HG23 -0.56 -0.00 -0.23 -0.04 0.95 0.12 3dwoX1 PHE 435 H 0.06 0.57 0.40 -0.55 8.34 8.82 3dwoX1 PHE 435 HA 0.01 0.24 1.07 -0.75 4.62 5.18 3dwoX1 PHE 435 HB2 -0.03 -0.04 0.24 -0.04 3.15 3.27 3dwoX1 PHE 435 HB3 0.02 0.02 0.14 -0.04 3.06 3.19 3dwoX1 PHE 435 HD2 0.03 0.11 0.07 -0.04 7.28 7.45 3dwoX1 PHE 435 HE2 -0.02 0.00 -0.04 -0.04 7.38 7.28 3dwoX1 PHE 435 HZ 0.05 -0.01 -0.04 -0.04 7.32 7.28 3dwoX1 SER 436 H 0.05 0.67 0.38 -0.55 8.46 9.01 3dwoX1 SER 436 HA 0.02 0.28 1.08 -0.75 4.49 5.11 3dwoX1 SER 436 HB2 -0.32 0.02 -0.28 -0.04 3.95 3.33 3dwoX1 SER 436 HB3 0.05 -0.04 -0.06 -0.04 3.93 3.84 3dwoX1 LEU 437 H 0.11 0.42 0.27 -0.55 8.37 8.63 3dwoX1 LEU 437 HA 0.12 0.34 0.99 -0.75 4.35 5.05 3dwoX1 LEU 437 HB2 0.13 -0.02 -0.15 -0.04 1.64 1.56 3dwoX1 LEU 437 HB3 0.12 -0.02 0.13 -0.04 1.64 1.82 3dwoX1 LEU 437 HG 0.10 0.02 0.10 -0.04 1.64 1.81 3dwoX1 LEU 437 HD13 0.11 0.03 0.16 -0.04 0.93 1.19 3dwoX1 LEU 437 HD23 0.09 -0.02 -0.01 -0.04 0.89 0.91 3dwoX1 SER 438 H 0.11 0.50 0.43 -0.55 8.46 8.95 3dwoX1 SER 438 HA 0.09 0.33 1.12 -0.75 4.49 5.27 3dwoX1 SER 438 HB2 0.12 0.15 0.05 -0.04 3.95 4.22 3dwoX1 SER 438 HB3 0.14 -0.19 -0.08 -0.04 3.93 3.76 3dwoX1 ALA 439 H 0.07 0.56 0.42 -0.55 8.40 8.91 3dwoX1 ALA 439 HA 0.08 0.32 1.12 -0.75 4.34 5.11 3dwoX1 ALA 439 HB3 0.04 -0.00 0.10 -0.04 1.41 1.50 3dwoX1 THR 440 H 0.08 0.69 0.37 -0.55 8.28 8.88 3dwoX1 THR 440 HA 0.06 0.25 1.21 -0.75 4.39 5.16 3dwoX1 THR 440 HB 0.06 -0.06 0.12 -0.04 4.32 4.40 3dwoX1 THR 440 HG23 0.05 0.02 -0.15 -0.04 1.22 1.10 3dwoX1 TYR 441 H 0.03 0.85 0.42 -0.55 8.29 9.04 3dwoX1 TYR 441 HA -0.09 0.25 1.18 -0.75 4.56 5.14 3dwoX1 TYR 441 HB2 -0.19 -0.04 0.04 -0.04 3.06 2.82 3dwoX1 TYR 441 HB3 -0.53 -0.05 0.27 -0.04 2.98 2.64 3dwoX1 TYR 441 HD2 -0.49 -0.01 0.09 -0.04 7.15 6.69 3dwoX1 TYR 441 HE2 0.08 -0.05 -0.15 -0.04 6.85 6.69 3dwoX1 ASP 442 H -0.18 0.41 0.12 -0.55 8.40 8.20 3dwoX1 ASP 442 HA 0.01 0.21 0.76 -0.75 4.63 4.86 3dwoX1 ASP 442 HB2 -0.01 -0.08 0.02 -0.04 2.71 2.60 3dwoX1 ASP 442 HB3 -0.07 0.01 0.22 -0.04 2.70 2.82 3dwoX1 PHE 443 H -0.23 0.22 -0.29 -0.55 8.34 7.49 3dwoX1 PHE 443 HA -0.38 0.13 0.56 -0.75 4.62 4.18 3dwoX1 PHE 443 HB2 -0.02 -0.03 0.05 -0.04 3.15 3.11 3dwoX1 PHE 443 HB3 -0.42 -0.03 0.06 -0.04 3.06 2.63 3dwoX1 PHE 443 HD2 0.10 0.07 0.03 -0.04 7.28 7.43 3dwoX1 PHE 443 HE2 0.09 -0.06 -0.22 -0.04 7.38 7.15 3dwoX1 PHE 443 HZ 0.09 -0.02 -0.07 -0.04 7.32 7.28 3dwoX1 HIS 444 H 0.08 0.53 0.27 -0.55 8.41 8.74 3dwoX1 HIS 444 HA -0.03 0.04 0.24 -0.75 4.63 4.12 3dwoX1 HIS 444 HB2 -0.00 0.25 -0.07 -0.04 3.26 3.39 3dwoX1 HIS 444 HB3 0.01 0.03 -0.05 -0.04 3.20 3.15 3dwoX1 HIS 444 HD2 -0.03 -0.03 0.09 -0.04 6.97 6.96 3dwoX1 HIS 444 HE1 -0.00 0.09 0.07 -0.04 7.75 7.86