============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. PHE 12 1.000 40.035 14.511 47.824 -99.200 -91.000 HIS 20 0.900 33.737 16.554 36.209 -99.200 -91.000 PHE 27 1.000 34.689 15.973 50.134 -99.200 -91.000 HIS 34 0.900 34.750 21.335 59.078 -99.200 -91.000 TYR 39 0.840 48.590 15.610 57.908 -99.200 -91.000 PHE 43 1.000 47.731 9.678 43.302 -99.200 -91.000 PHE 47 1.000 42.312 16.167 28.742 -99.200 -91.000 PHE 52 1.000 40.863 24.720 34.190 -99.200 -91.000 TYR 56 0.840 41.680 25.867 39.020 -99.200 -91.000 PHE 88 1.000 34.698 4.089 24.811 -99.200 -91.000 TYR 89 0.840 39.553 11.930 24.235 -99.200 -91.000 PHE 93 1.000 43.881 11.220 29.941 -99.200 -91.000 HIS 100 0.900 52.286 6.597 34.138 -99.200 -91.000 PHE 120 1.000 30.164 9.798 36.075 -99.200 -91.000 PHE 121 1.000 33.024 11.613 33.273 -99.200 -91.000 PHE 132 1.000 48.642 -0.498 45.906 -99.200 -91.000 TYR 137 0.840 34.911 6.785 51.829 -99.200 -91.000 PHE 139 1.000 33.567 15.852 45.205 -99.200 -91.000 PHE 146 1.000 25.306 11.972 36.138 -99.200 -91.000 PHE 162 1.000 17.999 5.417 28.827 -99.200 -91.000 HIS 169 0.900 3.033 12.084 27.073 -99.200 -91.000 PHE 191 1.000 18.485 9.883 24.433 -99.200 -91.000 TYR 197 0.840 23.009 2.279 27.676 -99.200 -91.000 TYR 200 0.840 26.259 9.279 31.287 -99.200 -91.000 TYR 201 0.840 25.039 -0.973 32.044 -99.200 -91.000 PHE 207 1.000 28.055 6.099 39.816 -99.200 -91.000 PHE 218 1.000 21.275 23.244 49.068 -99.200 -91.000 TYR 230 0.840 20.184 5.823 51.332 -99.200 -91.000 HIS 232 0.900 13.859 1.266 42.994 -99.200 -91.000 TYR 240 0.840 28.852 9.695 54.135 -99.200 -91.000 HIS 261 0.900 39.114 40.733 38.364 -99.200 -91.000 TRP 267 1.040 29.815 47.892 31.539 -99.200 -91.000 TRP6 267 1.020 28.332 46.053 31.508 -99.200 -91.000 PHE 278 1.000 28.314 35.738 33.620 -99.200 -91.000 PHE 281 1.000 25.295 30.502 26.772 -99.200 -91.000 PHE 288 1.000 25.058 28.598 22.117 -99.200 -91.000 HIS 302 0.900 15.105 43.348 18.084 -99.200 -91.000 PHE 307 1.000 24.690 42.650 25.868 -99.200 -91.000 TRP 309 1.040 27.165 36.320 24.592 -99.200 -91.000 TRP6 309 1.020 26.224 36.968 22.524 -99.200 -91.000 PHE 318 1.000 29.480 38.852 18.275 -99.200 -91.000 PHE 322 1.000 25.383 42.811 19.567 -99.200 -91.000 TRP 325 1.040 23.094 49.408 20.672 -99.200 -91.000 TRP6 325 1.020 22.904 47.457 22.001 -99.200 -91.000 TRP 337 1.040 37.799 32.241 32.715 -99.200 -91.000 TRP6 337 1.020 37.039 30.007 32.548 -99.200 -91.000 HIS 346 0.900 28.654 44.494 40.421 -99.200 -91.000 PHE 352 1.000 24.702 31.879 35.066 -99.200 -91.000 HIS 355 0.900 27.118 25.127 31.073 -99.200 -91.000 TRP 358 1.040 25.389 20.251 41.091 -99.200 -91.000 TRP6 358 1.020 23.093 20.860 41.089 -99.200 -91.000 TRP 366 1.040 27.266 31.401 48.115 -99.200 -91.000 TRP6 366 1.020 27.313 29.996 50.014 -99.200 -91.000 PHE 367 1.000 27.741 34.815 45.164 -99.200 -91.000 TRP 374 1.040 20.731 27.855 24.897 -99.200 -91.000 TRP6 374 1.020 20.555 29.978 23.877 -99.200 -91.000 TYR 377 0.840 28.817 20.831 27.519 -99.200 -91.000 PHE 385 1.000 11.810 17.572 34.097 -99.200 -91.000 TRP 391 1.040 15.224 21.517 43.120 -99.200 -91.000 TRP6 391 1.020 17.135 21.194 41.775 -99.200 -91.000 TYR 401 0.840 20.651 24.401 21.964 -99.200 -91.000 HIS 428 0.900 12.961 37.432 39.874 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2acwA1 MET 3 HA 0.01 -0.04 0.21 -0.75 4.52 3.94 2acwA1 MET 3 HB2 0.00 -0.07 0.08 -0.04 2.15 2.13 2acwA1 MET 3 HB3 0.01 0.03 0.07 -0.04 2.03 2.09 2acwA1 MET 3 HG2 0.01 -0.00 -0.19 -0.04 2.63 2.40 2acwA1 MET 3 HG3 0.00 0.01 -0.03 -0.04 2.56 2.50 2acwA1 MET 3 HE3 0.01 -0.00 0.01 -0.04 2.10 2.07 2acwA1 SER 4 H 0.00 0.14 0.11 -0.55 8.46 8.17 2acwA1 SER 4 HA 0.01 0.03 0.34 -0.75 4.49 4.11 2acwA1 SER 4 HB2 0.00 0.13 -0.17 -0.04 3.95 3.87 2acwA1 SER 4 HB3 0.00 0.04 0.22 -0.04 3.93 4.15 2acwA1 ASP 5 H 0.01 0.05 -0.49 -0.55 8.40 7.42 2acwA1 ASP 5 HA 0.01 -0.02 0.26 -0.75 4.63 4.13 2acwA1 ASP 5 HB2 0.02 0.32 0.14 -0.04 2.71 3.15 2acwA1 ASP 5 HB3 0.02 -0.01 0.15 -0.04 2.70 2.82 2acwA1 ILE 6 H 0.01 0.52 -0.44 -0.55 8.25 7.80 2acwA1 ILE 6 HA 0.02 0.04 0.39 -0.75 4.18 3.87 2acwA1 ILE 6 HB 0.01 0.13 0.12 -0.04 1.89 2.11 2acwA1 ILE 6 HG12 0.00 -0.03 0.02 -0.04 1.49 1.44 2acwA1 ILE 6 HG13 0.01 0.03 0.01 -0.04 1.21 1.22 2acwA1 ILE 6 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 2acwA1 ILE 6 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.78 2acwA1 ASN 7 H 0.01 0.08 -0.19 -0.55 8.53 7.89 2acwA1 ASN 7 HA 0.02 0.11 0.36 -0.75 4.76 4.49 2acwA1 ASN 7 HB2 0.01 0.03 0.08 -0.04 2.88 2.96 2acwA1 ASN 7 HB3 0.01 -0.10 -0.01 -0.04 2.79 2.64 2acwA1 ASN 7 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.96 2acwA1 ASN 7 HD22 0.01 -0.07 -0.11 -0.04 7.74 7.53 2acwA1 LYS 8 H 0.02 0.02 -0.45 -0.55 8.42 7.45 2acwA1 LYS 8 HA 0.01 0.15 0.57 -0.75 4.32 4.30 2acwA1 LYS 8 HB2 0.02 0.05 0.09 -0.04 1.87 1.99 2acwA1 LYS 8 HB3 0.01 -0.04 -0.04 -0.04 1.79 1.68 2acwA1 LYS 8 HG2 0.01 0.05 -0.11 -0.04 1.46 1.37 2acwA1 LYS 8 HG3 0.01 -0.13 -0.02 -0.04 1.46 1.28 2acwA1 LYS 8 HD2 0.00 0.04 -0.03 -0.04 1.69 1.65 2acwA1 LYS 8 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 2acwA1 LYS 8 HE2 0.00 0.04 -0.02 -0.04 2.99 2.96 2acwA1 LYS 8 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2acwA1 ASN 9 H 0.04 0.20 0.00 -0.55 8.53 8.23 2acwA1 ASN 9 HA 0.09 0.15 0.47 -0.75 4.76 4.72 2acwA1 ASN 9 HB2 0.05 0.08 0.15 -0.04 2.88 3.11 2acwA1 ASN 9 HB3 0.07 -0.05 -0.04 -0.04 2.79 2.73 2acwA1 ASN 9 HD21 0.04 -0.07 0.02 -0.04 7.03 6.98 2acwA1 ASN 9 HD22 0.01 -0.03 0.00 -0.04 7.74 7.68 2acwA1 SER 10 H 0.12 0.48 0.44 -0.55 8.46 8.95 2acwA1 SER 10 HA 0.05 0.23 0.73 -0.75 4.49 4.75 2acwA1 SER 10 HB2 0.00 -0.17 0.00 -0.04 3.95 3.75 2acwA1 SER 10 HB3 0.02 -0.02 0.10 -0.04 3.93 3.99 2acwA1 GLU 11 H 0.04 0.49 0.15 -0.55 8.60 8.73 2acwA1 GLU 11 HA 0.06 0.37 1.03 -0.75 4.29 4.99 2acwA1 GLU 11 HB2 0.05 0.01 -0.21 -0.04 2.09 1.90 2acwA1 GLU 11 HB3 0.03 -0.12 -0.20 -0.04 1.99 1.66 2acwA1 GLU 11 HG2 0.00 -0.03 -0.25 -0.04 2.34 2.02 2acwA1 GLU 11 HG3 0.03 0.08 -0.03 -0.04 2.34 2.37 2acwA1 LEU 12 H 0.00 0.61 0.43 -0.55 8.37 8.87 2acwA1 LEU 12 HA 0.05 0.27 1.02 -0.75 4.35 4.93 2acwA1 LEU 12 HB2 0.02 -0.00 -0.01 -0.04 1.64 1.60 2acwA1 LEU 12 HB3 0.20 -0.07 -0.15 -0.04 1.64 1.57 2acwA1 LEU 12 HG 0.02 0.05 -0.30 -0.04 1.64 1.37 2acwA1 LEU 12 HD13 0.02 -0.02 -0.20 -0.04 0.93 0.69 2acwA1 LEU 12 HD23 0.09 0.04 -0.20 -0.04 0.89 0.77 2acwA1 ILE 13 H 0.03 0.67 0.37 -0.55 8.25 8.77 2acwA1 ILE 13 HA -0.16 0.25 1.08 -0.75 4.18 4.60 2acwA1 ILE 13 HB -0.11 0.03 0.17 -0.04 1.89 1.94 2acwA1 ILE 13 HG12 -0.24 0.02 -0.05 -0.04 1.49 1.18 2acwA1 ILE 13 HG13 -0.08 -0.02 -0.24 -0.04 1.21 0.82 2acwA1 ILE 13 HG23 -0.65 -0.03 -0.18 -0.04 0.93 0.03 2acwA1 ILE 13 HD13 -0.08 0.01 -0.10 -0.04 0.88 0.67 2acwA1 PHE 14 H -0.00 0.91 0.41 -0.55 8.34 9.11 2acwA1 PHE 14 HA -0.05 0.28 0.97 -0.75 4.62 5.06 2acwA1 PHE 14 HB2 -0.08 0.06 0.04 -0.04 3.15 3.13 2acwA1 PHE 14 HB3 -0.02 -0.10 -0.02 -0.04 3.06 2.87 2acwA1 PHE 14 HD2 -0.04 -0.08 -0.30 -0.04 7.28 6.81 2acwA1 PHE 14 HE2 -0.06 0.09 -0.10 -0.04 7.38 7.27 2acwA1 PHE 14 HZ -0.05 0.01 -0.24 -0.04 7.32 7.00 2acwA1 ILE 15 H -0.04 0.61 0.18 -0.55 8.25 8.45 2acwA1 ILE 15 HA 0.15 0.23 1.00 -0.75 4.18 4.81 2acwA1 ILE 15 HB 0.06 -0.07 0.19 -0.04 1.89 2.03 2acwA1 ILE 15 HG12 0.31 0.04 -0.13 -0.04 1.49 1.66 2acwA1 ILE 15 HG13 -0.10 -0.03 -0.51 -0.04 1.21 0.53 2acwA1 ILE 15 HG23 0.16 0.00 -0.01 -0.04 0.93 1.04 2acwA1 ILE 15 HD13 0.15 0.00 -0.10 -0.04 0.88 0.89 2acwA1 PRO 16 HA 0.14 -0.01 0.66 -0.51 4.44 4.72 2acwA1 PRO 16 HB2 0.21 0.03 0.05 -0.04 2.28 2.52 2acwA1 PRO 16 HB3 0.17 0.02 0.04 -0.04 2.02 2.22 2acwA1 PRO 16 HG2 0.18 0.01 -0.12 -0.04 2.03 2.06 2acwA1 PRO 16 HG3 0.21 -0.01 -0.06 -0.04 2.03 2.12 2acwA1 PRO 16 HD2 0.18 0.39 0.19 -0.04 3.68 4.40 2acwA1 PRO 16 HD3 0.19 0.09 -0.33 -0.04 3.65 3.57 2acwA1 ALA 17 H 0.19 0.06 0.14 -0.55 8.40 8.24 2acwA1 ALA 17 HA 0.11 0.24 0.77 -0.75 4.34 4.71 2acwA1 ALA 17 HB3 -0.01 -0.04 0.08 -0.04 1.41 1.40 2acwA1 PRO 18 HA 0.15 0.05 0.40 -0.51 4.44 4.53 2acwA1 PRO 18 HB2 0.16 -0.03 0.02 -0.04 2.28 2.39 2acwA1 PRO 18 HB3 0.30 0.03 0.14 -0.04 2.02 2.44 2acwA1 PRO 18 HG2 0.65 0.05 0.06 -0.04 2.03 2.75 2acwA1 PRO 18 HG3 0.36 0.18 0.10 -0.04 2.03 2.64 2acwA1 PRO 18 HD2 0.15 0.04 0.18 -0.04 3.68 4.01 2acwA1 PRO 18 HD3 0.16 0.21 0.24 -0.04 3.65 4.23 2acwA1 GLY 19 H -0.04 0.14 0.15 -0.55 8.43 8.13 2acwA1 GLY 19 HA2 -0.78 -0.07 0.47 -0.51 4.01 3.12 2acwA1 GLY 19 HA3 -0.34 0.11 0.35 -0.51 4.01 3.62 2acwA1 ILE 20 H -1.99 0.12 0.20 -0.55 8.25 6.03 2acwA1 ILE 20 HA -0.10 -0.12 0.47 -0.75 4.18 3.68 2acwA1 ILE 20 HB -0.25 0.10 0.20 -0.04 1.89 1.89 2acwA1 ILE 20 HG12 0.16 -0.10 0.14 -0.04 1.49 1.66 2acwA1 ILE 20 HG13 0.21 -0.05 0.19 -0.04 1.21 1.52 2acwA1 ILE 20 HG23 0.07 0.02 -0.07 -0.04 0.93 0.91 2acwA1 ILE 20 HD13 0.41 0.05 0.06 -0.04 0.88 1.36 2acwA1 GLY 21 H 0.11 0.11 0.18 -0.55 8.43 8.29 2acwA1 GLY 21 HA2 0.07 -0.02 0.45 -0.51 4.01 4.00 2acwA1 GLY 21 HA3 0.04 0.16 0.67 -0.51 4.01 4.37 2acwA1 HIS 22 H 0.13 0.25 -0.75 -0.55 8.41 7.50 2acwA1 HIS 22 HA 0.20 0.12 0.92 -0.75 4.63 5.11 2acwA1 HIS 22 HB2 0.11 0.48 0.06 -0.04 3.26 3.88 2acwA1 HIS 22 HB3 0.19 -0.05 0.03 -0.04 3.20 3.33 2acwA1 HIS 22 HD2 0.17 0.10 -0.03 -0.04 6.97 7.16 2acwA1 HIS 22 HE1 0.23 -0.08 0.05 -0.04 7.75 7.91 2acwA1 LEU 23 H 0.16 0.22 0.08 -0.55 8.37 8.28 2acwA1 LEU 23 HA 0.24 0.22 0.54 -0.75 4.35 4.59 2acwA1 LEU 23 HB2 0.12 0.10 -0.26 -0.04 1.64 1.57 2acwA1 LEU 23 HB3 0.36 -0.08 -0.15 -0.04 1.64 1.72 2acwA1 LEU 23 HG 0.20 0.18 -0.13 -0.04 1.64 1.85 2acwA1 LEU 23 HD13 0.33 -0.03 -0.11 -0.04 0.93 1.08 2acwA1 LEU 23 HD23 0.22 0.00 -0.08 -0.04 0.89 1.00 2acwA1 ALA 24 H 0.24 -0.10 0.03 -0.55 8.40 8.03 2acwA1 ALA 24 HA 0.28 0.14 0.35 -0.75 4.34 4.36 2acwA1 ALA 24 HB3 0.28 -0.00 0.08 -0.04 1.41 1.73 2acwA1 SER 25 H 0.22 -0.00 -0.45 -0.55 8.46 7.68 2acwA1 SER 25 HA 0.21 0.15 0.29 -0.75 4.49 4.39 2acwA1 SER 25 HB2 0.34 -0.02 -0.08 -0.04 3.95 4.15 2acwA1 SER 25 HB3 0.64 0.09 -0.13 -0.04 3.93 4.49 2acwA1 ALA 26 H 0.24 0.12 -0.52 -0.55 8.40 7.70 2acwA1 ALA 26 HA -0.21 0.09 0.36 -0.75 4.34 3.83 2acwA1 ALA 26 HB3 0.22 0.05 0.09 -0.04 1.41 1.73 2acwA1 LEU 27 H 0.14 0.41 -0.09 -0.55 8.37 8.28 2acwA1 LEU 27 HA 0.00 0.10 0.36 -0.75 4.35 4.07 2acwA1 LEU 27 HB2 0.04 -0.01 0.06 -0.04 1.64 1.70 2acwA1 LEU 27 HB3 -0.02 0.05 -0.12 -0.04 1.64 1.51 2acwA1 LEU 27 HG -0.02 -0.03 -0.07 -0.04 1.64 1.47 2acwA1 LEU 27 HD13 0.02 0.01 -0.14 -0.04 0.93 0.78 2acwA1 LEU 27 HD23 0.14 -0.02 -0.08 -0.04 0.89 0.88 2acwA1 GLU 28 H 0.08 0.44 -0.18 -0.55 8.60 8.39 2acwA1 GLU 28 HA 0.01 0.06 0.29 -0.75 4.29 3.90 2acwA1 GLU 28 HB2 0.10 0.04 -0.11 -0.04 2.09 2.08 2acwA1 GLU 28 HB3 0.05 0.03 -0.14 -0.04 1.99 1.89 2acwA1 GLU 28 HG2 0.05 0.01 -0.10 -0.04 2.34 2.27 2acwA1 GLU 28 HG3 0.02 -0.11 -0.62 -0.04 2.34 1.59 2acwA1 PHE 29 H 0.15 0.30 -0.63 -0.55 8.34 7.60 2acwA1 PHE 29 HA -0.00 0.07 0.44 -0.75 4.62 4.37 2acwA1 PHE 29 HB2 -0.27 0.03 0.01 -0.04 3.15 2.88 2acwA1 PHE 29 HB3 -0.21 0.12 0.05 -0.04 3.06 2.98 2acwA1 PHE 29 HD2 -0.02 0.01 -0.11 -0.04 7.28 7.11 2acwA1 PHE 29 HE2 0.01 0.03 -0.14 -0.04 7.38 7.23 2acwA1 PHE 29 HZ -0.03 0.03 -0.15 -0.04 7.32 7.13 2acwA1 ALA 30 H -0.00 0.42 -0.13 -0.55 8.40 8.14 2acwA1 ALA 30 HA -0.53 0.03 0.30 -0.75 4.34 3.38 2acwA1 ALA 30 HB3 -0.49 0.02 0.03 -0.04 1.41 0.93 2acwA1 LYS 31 H -0.11 0.47 -0.30 -0.55 8.42 7.92 2acwA1 LYS 31 HA -0.13 0.05 0.34 -0.75 4.32 3.82 2acwA1 LYS 31 HB2 -0.05 0.05 0.04 -0.04 1.87 1.87 2acwA1 LYS 31 HB3 -0.06 0.01 -0.08 -0.04 1.79 1.61 2acwA1 LYS 31 HG2 -0.09 0.01 -0.10 -0.04 1.46 1.24 2acwA1 LYS 31 HG3 -0.08 0.05 -0.11 -0.04 1.46 1.28 2acwA1 LYS 31 HD2 -0.05 0.04 -0.07 -0.04 1.69 1.56 2acwA1 LYS 31 HD3 -0.05 0.07 -0.12 -0.04 1.68 1.54 2acwA1 LYS 31 HE2 -0.03 -0.12 -0.20 -0.04 2.99 2.60 2acwA1 LYS 31 HE3 -0.03 0.06 -0.05 -0.04 2.99 2.93 2acwA1 LEU 32 H -0.07 0.43 -0.20 -0.55 8.37 7.99 2acwA1 LEU 32 HA 0.05 0.01 0.31 -0.75 4.35 3.97 2acwA1 LEU 32 HB2 0.05 0.02 0.12 -0.04 1.64 1.78 2acwA1 LEU 32 HB3 -0.07 0.07 0.14 -0.04 1.64 1.74 2acwA1 LEU 32 HG -0.02 0.00 -0.26 -0.04 1.64 1.32 2acwA1 LEU 32 HD13 0.08 -0.01 -0.00 -0.04 0.93 0.96 2acwA1 LEU 32 HD23 0.14 -0.02 -0.04 -0.04 0.89 0.93 2acwA1 LEU 33 H -0.32 0.53 -0.26 -0.55 8.37 7.77 2acwA1 LEU 33 HA -0.15 0.03 0.35 -0.75 4.35 3.83 2acwA1 LEU 33 HB2 -0.47 0.13 0.08 -0.04 1.64 1.33 2acwA1 LEU 33 HB3 -0.27 0.04 -0.12 -0.04 1.64 1.25 2acwA1 LEU 33 HG -0.26 0.01 -0.10 -0.04 1.64 1.25 2acwA1 LEU 33 HD13 -0.52 -0.00 -0.09 -0.04 0.93 0.28 2acwA1 LEU 33 HD23 -0.49 -0.01 -0.17 -0.04 0.89 0.18 2acwA1 THR 34 H -0.22 0.62 -0.03 -0.55 8.28 8.10 2acwA1 THR 34 HA -0.19 0.15 0.34 -0.75 4.39 3.93 2acwA1 THR 34 HB -0.19 -0.06 -0.01 -0.04 4.32 4.03 2acwA1 THR 34 HG23 -0.23 0.05 -0.06 -0.04 1.22 0.94 2acwA1 ASN 35 H -0.11 0.53 -0.58 -0.55 8.53 7.83 2acwA1 ASN 35 HA -0.16 -0.01 0.44 -0.75 4.76 4.27 2acwA1 ASN 35 HB2 -0.07 0.24 0.11 -0.04 2.88 3.12 2acwA1 ASN 35 HB3 -0.30 -0.08 -0.05 -0.04 2.79 2.32 2acwA1 ASN 35 HD21 -0.06 -0.09 -0.07 -0.04 7.03 6.77 2acwA1 ASN 35 HD22 -0.05 0.00 -0.23 -0.04 7.74 7.42 2acwA1 HIS 36 H -0.03 0.59 -0.34 -0.55 8.41 8.09 2acwA1 HIS 36 HA -0.06 0.10 0.88 -0.75 4.63 4.79 2acwA1 HIS 36 HB2 -0.08 0.12 0.11 -0.04 3.26 3.36 2acwA1 HIS 36 HB3 -0.05 -0.10 0.13 -0.04 3.20 3.15 2acwA1 HIS 36 HD2 -0.02 -0.05 0.02 -0.04 6.97 6.87 2acwA1 HIS 36 HE1 -0.01 -0.05 -0.05 -0.04 7.75 7.59 2acwA1 ASP 37 H -0.10 0.36 -0.40 -0.55 8.40 7.71 2acwA1 ASP 37 HA -0.06 0.04 0.51 -0.75 4.63 4.37 2acwA1 ASP 37 HB2 -0.05 0.12 -0.12 -0.04 2.71 2.61 2acwA1 ASP 37 HB3 -0.10 0.01 0.09 -0.04 2.70 2.65 2acwA1 LYS 38 H -0.09 0.15 0.01 -0.55 8.42 7.94 2acwA1 LYS 38 HA -0.16 0.20 0.39 -0.75 4.32 3.99 2acwA1 LYS 38 HB2 -0.07 -0.03 0.02 -0.04 1.87 1.75 2acwA1 LYS 38 HB3 -0.08 -0.00 0.13 -0.04 1.79 1.79 2acwA1 LYS 38 HG2 -0.08 -0.01 0.02 -0.04 1.46 1.34 2acwA1 LYS 38 HG3 -0.06 -0.04 0.02 -0.04 1.46 1.34 2acwA1 LYS 38 HD2 -0.08 -0.02 0.01 -0.04 1.69 1.55 2acwA1 LYS 38 HD3 -0.08 -0.04 0.04 -0.04 1.68 1.56 2acwA1 LYS 38 HE2 -0.14 0.07 -0.03 -0.04 2.99 2.85 2acwA1 LYS 38 HE3 -0.13 0.04 -0.13 -0.04 2.99 2.73 2acwA1 ASN 39 H -0.12 -0.04 -0.81 -0.55 8.53 7.01 2acwA1 ASN 39 HA -0.15 0.21 0.89 -0.75 4.76 4.96 2acwA1 ASN 39 HB2 -0.03 0.05 -0.16 -0.04 2.88 2.69 2acwA1 ASN 39 HB3 0.03 -0.00 -0.05 -0.04 2.79 2.73 2acwA1 ASN 39 HD21 -0.01 -0.05 -0.10 -0.04 7.03 6.83 2acwA1 ASN 39 HD22 -0.02 0.05 -0.11 -0.04 7.74 7.62 2acwA1 LEU 40 H -0.24 0.49 -0.03 -0.55 8.37 8.03 2acwA1 LEU 40 HA -0.07 0.18 0.76 -0.75 4.35 4.46 2acwA1 LEU 40 HB2 -0.10 -0.02 -0.02 -0.04 1.64 1.46 2acwA1 LEU 40 HB3 -0.17 0.11 0.10 -0.04 1.64 1.63 2acwA1 LEU 40 HG -0.15 -0.05 -0.44 -0.04 1.64 0.96 2acwA1 LEU 40 HD13 -0.04 0.02 -0.23 -0.04 0.93 0.63 2acwA1 LEU 40 HD23 -0.13 -0.02 -0.21 -0.04 0.89 0.48 2acwA1 TYR 41 H 0.08 0.72 0.39 -0.55 8.29 8.93 2acwA1 TYR 41 HA -0.09 0.23 1.10 -0.75 4.56 5.05 2acwA1 TYR 41 HB2 -0.04 -0.02 0.16 -0.04 3.06 3.12 2acwA1 TYR 41 HB3 -0.06 0.01 0.06 -0.04 2.98 2.95 2acwA1 TYR 41 HD2 -0.04 0.08 0.05 -0.04 7.15 7.20 2acwA1 TYR 41 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.71 2acwA1 ILE 42 H -0.05 0.83 0.41 -0.55 8.25 8.90 2acwA1 ILE 42 HA -0.09 0.21 1.24 -0.75 4.18 4.79 2acwA1 ILE 42 HB -0.32 -0.05 0.05 -0.04 1.89 1.54 2acwA1 ILE 42 HG12 -0.21 0.03 -0.20 -0.04 1.49 1.07 2acwA1 ILE 42 HG13 -0.22 0.04 -0.39 -0.04 1.21 0.60 2acwA1 ILE 42 HG23 -0.67 -0.03 -0.21 -0.04 0.93 -0.02 2acwA1 ILE 42 HD13 -0.55 -0.01 -0.07 -0.04 0.88 0.20 2acwA1 THR 43 H -0.09 0.69 0.39 -0.55 8.28 8.72 2acwA1 THR 43 HA -0.04 0.17 1.00 -0.75 4.39 4.77 2acwA1 THR 43 HB -0.10 -0.01 0.17 -0.04 4.32 4.34 2acwA1 THR 43 HG23 0.07 -0.01 -0.17 -0.04 1.22 1.06 2acwA1 VAL 44 H -0.01 0.71 0.32 -0.55 8.24 8.71 2acwA1 VAL 44 HA 0.05 0.18 1.04 -0.75 4.13 4.64 2acwA1 VAL 44 HB 0.04 -0.05 0.07 -0.04 2.12 2.14 2acwA1 VAL 44 HG13 0.16 -0.03 -0.24 -0.04 0.97 0.82 2acwA1 VAL 44 HG23 -0.13 0.00 -0.16 -0.04 0.95 0.62 2acwA1 PHE 45 H 0.09 0.96 0.40 -0.55 8.34 9.24 2acwA1 PHE 45 HA 0.04 0.20 0.72 -0.75 4.62 4.82 2acwA1 PHE 45 HB2 0.06 0.01 0.25 -0.04 3.15 3.43 2acwA1 PHE 45 HB3 0.03 -0.05 -0.06 -0.04 3.06 2.94 2acwA1 PHE 45 HD2 0.02 -0.03 -0.14 -0.04 7.28 7.08 2acwA1 PHE 45 HE2 -0.02 0.02 -0.13 -0.04 7.38 7.21 2acwA1 PHE 45 HZ -0.04 0.05 -0.22 -0.04 7.32 7.07 2acwA1 CYS 46 H 0.17 0.71 0.23 -0.55 8.50 9.06 2acwA1 CYS 46 HA 0.16 0.05 0.57 -0.75 4.58 4.60 2acwA1 CYS 46 HB2 0.09 -0.01 0.05 -0.04 2.97 3.06 2acwA1 CYS 46 HB3 0.12 -0.06 -0.08 -0.04 2.97 2.91 2acwA1 ILE 47 H 0.16 0.00 0.05 -0.55 8.25 7.91 2acwA1 ILE 47 HA 0.06 0.09 0.33 -0.75 4.18 3.91 2acwA1 ILE 47 HB 0.19 -0.14 0.16 -0.04 1.89 2.06 2acwA1 ILE 47 HG12 0.11 0.14 0.07 -0.04 1.49 1.76 2acwA1 ILE 47 HG13 0.12 0.02 -0.02 -0.04 1.21 1.29 2acwA1 ILE 47 HG23 0.03 0.01 -0.07 -0.04 0.93 0.85 2acwA1 ILE 47 HD13 0.17 -0.04 0.01 -0.04 0.88 0.98 2acwA1 LYS 48 H 0.07 0.31 0.29 -0.55 8.42 8.54 2acwA1 LYS 48 HA 0.15 -0.01 0.35 -0.75 4.32 4.06 2acwA1 LYS 48 HB2 0.05 0.08 0.24 -0.04 1.87 2.20 2acwA1 LYS 48 HB3 0.07 -0.02 0.10 -0.04 1.79 1.90 2acwA1 LYS 48 HG2 0.07 -0.10 0.06 -0.04 1.46 1.45 2acwA1 LYS 48 HG3 0.05 0.29 0.28 -0.04 1.46 2.03 2acwA1 LYS 48 HD2 0.00 -0.14 0.11 -0.04 1.69 1.62 2acwA1 LYS 48 HD3 -0.02 0.51 0.17 -0.04 1.68 2.29 2acwA1 LYS 48 HE2 0.02 0.02 0.07 -0.04 2.99 3.06 2acwA1 LYS 48 HE3 0.03 -0.08 0.05 -0.04 2.99 2.95 2acwA1 PHE 49 H 0.32 0.24 0.34 -0.55 8.34 8.69 2acwA1 PHE 49 HA 0.16 0.11 0.31 -0.75 4.62 4.44 2acwA1 PHE 49 HB2 0.11 -0.01 0.14 -0.04 3.15 3.35 2acwA1 PHE 49 HB3 0.06 -0.09 0.05 -0.04 3.06 3.03 2acwA1 PHE 49 HD2 0.01 -0.11 -0.49 -0.04 7.28 6.65 2acwA1 PHE 49 HE2 -0.07 0.03 -0.13 -0.04 7.38 7.16 2acwA1 PHE 49 HZ 0.07 -0.03 -0.06 -0.04 7.32 7.25 2acwA1 PRO 50 HA 0.06 0.02 0.65 -0.51 4.44 4.66 2acwA1 PRO 50 HB2 -0.07 -0.02 0.11 -0.04 2.28 2.26 2acwA1 PRO 50 HB3 -0.03 0.10 0.07 -0.04 2.02 2.12 2acwA1 PRO 50 HG2 -0.55 -0.06 0.25 -0.04 2.03 1.64 2acwA1 PRO 50 HG3 -0.27 0.23 0.17 -0.04 2.03 2.11 2acwA1 PRO 50 HD2 -1.35 -0.03 0.18 -0.04 3.68 2.45 2acwA1 PRO 50 HD3 -0.04 0.30 0.19 -0.04 3.65 4.06 2acwA1 GLY 51 H 0.14 0.14 0.20 -0.55 8.43 8.36 2acwA1 GLY 51 HA2 0.09 -0.02 0.28 -0.51 4.01 3.84 2acwA1 GLY 51 HA3 0.16 0.20 0.86 -0.51 4.01 4.72 2acwA1 MET 52 H 0.17 0.27 0.06 -0.55 8.47 8.42 2acwA1 MET 52 HA -0.02 0.16 0.70 -0.75 4.52 4.61 2acwA1 MET 52 HB2 -0.43 0.06 -0.40 -0.04 2.15 1.34 2acwA1 MET 52 HB3 0.01 0.04 -0.09 -0.04 2.03 1.95 2acwA1 MET 52 HG2 -0.02 -0.15 -0.02 -0.04 2.63 2.40 2acwA1 MET 52 HG3 -0.25 0.08 0.05 -0.04 2.56 2.40 2acwA1 MET 52 HE3 -1.22 0.03 -0.09 -0.04 2.10 0.78 2acwA1 PRO 53 HA -0.03 0.10 0.42 -0.51 4.44 4.42 2acwA1 PRO 53 HB2 -0.19 -0.14 0.20 -0.04 2.28 2.10 2acwA1 PRO 53 HB3 -0.19 0.03 0.10 -0.04 2.02 1.91 2acwA1 PRO 53 HG2 -0.07 0.05 0.09 -0.04 2.03 2.06 2acwA1 PRO 53 HG3 -0.06 0.08 0.06 -0.04 2.03 2.08 2acwA1 PRO 53 HD2 0.05 0.05 0.19 -0.04 3.68 3.94 2acwA1 PRO 53 HD3 -0.01 0.24 0.16 -0.04 3.65 4.00 2acwA1 PHE 54 H 0.24 0.05 0.03 -0.55 8.34 8.11 2acwA1 PHE 54 HA -0.04 -0.06 0.39 -0.75 4.62 4.15 2acwA1 PHE 54 HB2 -0.03 0.00 0.17 -0.04 3.15 3.25 2acwA1 PHE 54 HB3 0.02 0.04 0.13 -0.04 3.06 3.21 2acwA1 PHE 54 HD2 -0.37 0.06 0.10 -0.04 7.28 7.02 2acwA1 PHE 54 HE2 -0.61 0.07 0.08 -0.04 7.38 6.88 2acwA1 PHE 54 HZ -0.21 0.05 0.08 -0.04 7.32 7.20 2acwA1 ALA 55 H 0.01 -0.04 0.26 -0.55 8.40 8.08 2acwA1 ALA 55 HA 0.11 0.27 0.78 -0.75 4.34 4.74 2acwA1 ALA 55 HB3 0.03 0.01 0.22 -0.04 1.41 1.63 2acwA1 ASP 56 H 0.06 0.26 0.15 -0.55 8.40 8.32 2acwA1 ASP 56 HA 0.08 0.06 0.38 -0.75 4.63 4.40 2acwA1 ASP 56 HB2 0.03 0.04 0.06 -0.04 2.71 2.80 2acwA1 ASP 56 HB3 0.04 0.05 0.10 -0.04 2.70 2.84 2acwA1 SER 57 H 0.04 -0.04 -0.64 -0.55 8.46 7.28 2acwA1 SER 57 HA 0.01 0.17 0.35 -0.75 4.49 4.27 2acwA1 SER 57 HB2 -0.01 0.07 -0.08 -0.04 3.95 3.89 2acwA1 SER 57 HB3 -0.00 0.04 0.01 -0.04 3.93 3.93 2acwA1 TYR 58 H 0.13 0.11 -0.16 -0.55 8.29 7.82 2acwA1 TYR 58 HA -0.03 0.14 0.34 -0.75 4.56 4.26 2acwA1 TYR 58 HB2 -0.17 -0.02 0.08 -0.04 3.06 2.92 2acwA1 TYR 58 HB3 0.08 0.05 0.11 -0.04 2.98 3.18 2acwA1 TYR 58 HD2 0.15 0.10 -0.05 -0.04 7.15 7.30 2acwA1 TYR 58 HE2 0.21 -0.07 -0.05 -0.04 6.85 6.90 2acwA1 ILE 59 H 0.17 0.20 -0.12 -0.55 8.25 7.95 2acwA1 ILE 59 HA -0.26 0.00 0.32 -0.75 4.18 3.48 2acwA1 ILE 59 HB 0.05 0.01 0.04 -0.04 1.89 1.95 2acwA1 ILE 59 HG12 0.21 -0.08 -0.07 -0.04 1.49 1.52 2acwA1 ILE 59 HG13 0.26 0.03 -0.02 -0.04 1.21 1.44 2acwA1 ILE 59 HG23 0.02 0.02 -0.17 -0.04 0.93 0.75 2acwA1 ILE 59 HD13 0.16 0.02 -0.12 -0.04 0.88 0.90 2acwA1 LYS 60 H 0.01 0.31 -0.15 -0.55 8.42 8.02 2acwA1 LYS 60 HA -0.02 0.01 0.12 -0.75 4.32 3.67 2acwA1 LYS 60 HB2 0.01 -0.03 0.12 -0.04 1.87 1.93 2acwA1 LYS 60 HB3 -0.00 0.08 -0.02 -0.04 1.79 1.80 2acwA1 LYS 60 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 2acwA1 LYS 60 HG3 -0.01 0.02 0.02 -0.04 1.46 1.45 2acwA1 LYS 60 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.60 2acwA1 LYS 60 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 2acwA1 LYS 60 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 2acwA1 LYS 60 HE3 0.01 -0.03 0.03 -0.04 2.99 2.97 2acwA1 SER 61 H -0.09 0.18 -1.30 -0.55 8.46 6.71 2acwA1 SER 61 HA -0.04 0.08 0.60 -0.75 4.49 4.37 2acwA1 SER 61 HB2 -0.12 0.11 0.19 -0.04 3.95 4.09 2acwA1 SER 61 HB3 -0.04 -0.08 0.04 -0.04 3.93 3.80 2acwA1 VAL 62 H -0.15 0.39 0.24 -0.55 8.24 8.17 2acwA1 VAL 62 HA -0.07 0.11 0.52 -0.75 4.13 3.94 2acwA1 VAL 62 HB -0.12 -0.02 0.06 -0.04 2.12 2.00 2acwA1 VAL 62 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.75 2acwA1 VAL 62 HG23 -0.21 -0.01 0.02 -0.04 0.95 0.72 2acwA1 LEU 63 H -0.07 0.36 -0.13 -0.55 8.37 7.98 2acwA1 LEU 63 HA -0.06 0.15 0.38 -0.75 4.35 4.06 2acwA1 LEU 63 HB2 -0.03 -0.05 -0.15 -0.04 1.64 1.37 2acwA1 LEU 63 HB3 -0.04 0.11 0.03 -0.04 1.64 1.69 2acwA1 LEU 63 HG -0.05 -0.08 -0.18 -0.04 1.64 1.30 2acwA1 LEU 63 HD13 -0.02 -0.01 -0.21 -0.04 0.93 0.65 2acwA1 LEU 63 HD23 -0.07 -0.00 -0.22 -0.04 0.89 0.56 2acwA1 ALA 64 H -0.04 0.24 -1.24 -0.55 8.40 6.82 2acwA1 ALA 64 HA -0.02 0.02 0.63 -0.75 4.34 4.21 2acwA1 ALA 64 HB3 -0.03 0.09 0.05 -0.04 1.41 1.49 2acwA1 SER 65 H -0.02 0.13 0.13 -0.55 8.46 8.15 2acwA1 SER 65 HA -0.02 -0.02 0.29 -0.75 4.49 3.99 2acwA1 SER 65 HB2 -0.02 -0.09 -0.14 -0.04 3.95 3.66 2acwA1 SER 65 HB3 -0.03 0.38 0.37 -0.04 3.93 4.61 2acwA1 GLN 66 H -0.03 0.20 -0.24 -0.55 8.47 7.86 2acwA1 GLN 66 HA -0.05 0.23 0.80 -0.75 4.36 4.59 2acwA1 GLN 66 HB2 -0.05 0.01 -0.24 -0.04 2.15 1.83 2acwA1 GLN 66 HB3 -0.06 -0.01 0.19 -0.04 2.02 2.10 2acwA1 GLN 66 HG2 -0.09 -0.06 -0.09 -0.04 2.40 2.11 2acwA1 GLN 66 HG3 -0.08 -0.02 -0.04 -0.04 2.39 2.20 2acwA1 GLN 66 HE21 -0.06 -0.00 -0.07 -0.04 6.97 6.80 2acwA1 GLN 66 HE22 -0.09 -0.02 -0.07 -0.04 7.69 7.48 2acwA1 PRO 67 HA 0.02 0.04 0.33 -0.51 4.44 4.32 2acwA1 PRO 67 HB2 0.02 0.08 -0.03 -0.04 2.28 2.31 2acwA1 PRO 67 HB3 0.03 0.01 0.07 -0.04 2.02 2.10 2acwA1 PRO 67 HG2 -0.01 0.05 0.01 -0.04 2.03 2.04 2acwA1 PRO 67 HG3 -0.00 -0.03 -0.02 -0.04 2.03 1.93 2acwA1 PRO 67 HD2 -0.03 0.14 0.09 -0.04 3.68 3.83 2acwA1 PRO 67 HD3 -0.02 0.33 -0.68 -0.04 3.65 3.24 2acwA1 GLN 68 H -0.03 0.02 -0.59 -0.55 8.47 7.32 2acwA1 GLN 68 HA 0.28 0.20 0.82 -0.75 4.36 4.91 2acwA1 GLN 68 HB2 -0.16 -0.07 0.01 -0.04 2.15 1.89 2acwA1 GLN 68 HB3 -0.32 0.15 0.25 -0.04 2.02 2.06 2acwA1 GLN 68 HG2 -0.57 0.06 -0.09 -0.04 2.40 1.76 2acwA1 GLN 68 HG3 -0.12 -0.17 -0.14 -0.04 2.39 1.92 2acwA1 GLN 68 HE21 -0.26 0.22 0.13 -0.04 6.97 7.01 2acwA1 GLN 68 HE22 -0.48 0.48 0.12 -0.04 7.69 7.77 2acwA1 ILE 69 H -0.02 0.71 -0.00 -0.55 8.25 8.38 2acwA1 ILE 69 HA -0.07 0.41 1.16 -0.75 4.18 4.93 2acwA1 ILE 69 HB -0.08 0.01 0.10 -0.04 1.89 1.88 2acwA1 ILE 69 HG12 -0.19 0.07 -0.22 -0.04 1.49 1.10 2acwA1 ILE 69 HG13 -0.12 -0.10 -0.28 -0.04 1.21 0.67 2acwA1 ILE 69 HG23 -0.13 -0.04 -0.18 -0.04 0.93 0.53 2acwA1 ILE 69 HD13 -0.15 -0.01 -0.23 -0.04 0.88 0.44 2acwA1 GLN 70 H -0.03 0.52 0.38 -0.55 8.47 8.79 2acwA1 GLN 70 HA -0.00 0.18 1.00 -0.75 4.36 4.79 2acwA1 GLN 70 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 2acwA1 GLN 70 HB3 0.00 0.07 -0.11 -0.04 2.02 1.94 2acwA1 GLN 70 HG2 0.01 0.09 0.06 -0.04 2.40 2.51 2acwA1 GLN 70 HG3 0.03 -0.08 -0.22 -0.04 2.39 2.08 2acwA1 GLN 70 HE21 0.01 0.02 -0.06 -0.04 6.97 6.89 2acwA1 GLN 70 HE22 0.03 -0.02 -0.09 -0.04 7.69 7.57 2acwA1 LEU 71 H 0.02 0.18 0.18 -0.55 8.37 8.20 2acwA1 LEU 71 HA 0.06 0.27 1.01 -0.75 4.35 4.94 2acwA1 LEU 71 HB2 0.04 -0.01 0.06 -0.04 1.64 1.68 2acwA1 LEU 71 HB3 0.06 -0.04 -0.01 -0.04 1.64 1.62 2acwA1 LEU 71 HG 0.02 0.02 -0.17 -0.04 1.64 1.48 2acwA1 LEU 71 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.81 2acwA1 LEU 71 HD23 0.03 -0.03 -0.10 -0.04 0.89 0.75 2acwA1 ILE 72 H 0.15 0.62 0.30 -0.55 8.25 8.77 2acwA1 ILE 72 HA 0.05 0.13 0.93 -0.75 4.18 4.54 2acwA1 ILE 72 HB 0.30 -0.01 0.02 -0.04 1.89 2.15 2acwA1 ILE 72 HG12 0.07 0.05 -0.08 -0.04 1.49 1.48 2acwA1 ILE 72 HG13 0.11 -0.09 -0.60 -0.04 1.21 0.59 2acwA1 ILE 72 HG23 -0.01 0.03 -0.11 -0.04 0.93 0.81 2acwA1 ILE 72 HD13 0.16 0.02 -0.13 -0.04 0.88 0.89 2acwA1 ASP 73 H 0.02 0.13 0.13 -0.55 8.40 8.13 2acwA1 ASP 73 HA 0.02 0.11 0.69 -0.75 4.63 4.70 2acwA1 ASP 73 HB2 -0.01 0.02 0.06 -0.04 2.71 2.74 2acwA1 ASP 73 HB3 -0.00 0.03 0.09 -0.04 2.70 2.77 2acwA1 LEU 74 H -0.04 0.21 0.24 -0.55 8.37 8.23 2acwA1 LEU 74 HA -0.17 0.27 0.94 -0.75 4.35 4.64 2acwA1 LEU 74 HB2 -0.11 -0.09 -0.01 -0.04 1.64 1.39 2acwA1 LEU 74 HB3 -0.20 0.06 -0.02 -0.04 1.64 1.43 2acwA1 LEU 74 HG -0.28 0.16 -0.41 -0.04 1.64 1.08 2acwA1 LEU 74 HD13 -0.02 -0.08 -0.29 -0.04 0.93 0.50 2acwA1 LEU 74 HD23 -0.32 0.01 -0.20 -0.04 0.89 0.34 2acwA1 PRO 75 HA -0.16 -0.04 0.38 -0.51 4.44 4.11 2acwA1 PRO 75 HB2 -1.12 0.01 0.10 -0.04 2.28 1.23 2acwA1 PRO 75 HB3 -0.21 0.04 0.03 -0.04 2.02 1.83 2acwA1 PRO 75 HG2 -0.21 0.06 0.08 -0.04 2.03 1.91 2acwA1 PRO 75 HG3 -0.15 0.04 0.07 -0.04 2.03 1.94 2acwA1 PRO 75 HD2 -0.55 0.09 0.18 -0.04 3.68 3.36 2acwA1 PRO 75 HD3 -0.20 0.20 0.21 -0.04 3.65 3.82 2acwA1 GLU 76 H -0.07 0.04 0.21 -0.55 8.60 8.23 2acwA1 GLU 76 HA -0.01 0.10 0.47 -0.75 4.29 4.10 2acwA1 GLU 76 HB2 -0.00 -0.04 0.20 -0.04 2.09 2.20 2acwA1 GLU 76 HB3 -0.00 -0.07 0.21 -0.04 1.99 2.08 2acwA1 GLU 76 HG2 0.02 0.01 -0.12 -0.04 2.34 2.20 2acwA1 GLU 76 HG3 0.04 0.29 0.03 -0.04 2.34 2.66 2acwA1 VAL 77 H 0.01 0.17 0.29 -0.55 8.24 8.17 2acwA1 VAL 77 HA 0.05 0.02 0.53 -0.75 4.13 3.97 2acwA1 VAL 77 HB 0.13 0.05 0.08 -0.04 2.12 2.33 2acwA1 VAL 77 HG13 0.07 -0.00 -0.14 -0.04 0.97 0.86 2acwA1 VAL 77 HG23 0.06 0.05 -0.03 -0.04 0.95 1.00 2acwA1 GLU 78 H 0.04 0.06 0.14 -0.55 8.60 8.30 2acwA1 GLU 78 HA 0.01 0.04 0.41 -0.75 4.29 4.00 2acwA1 GLU 78 HB2 0.02 -0.05 0.15 -0.04 2.09 2.17 2acwA1 GLU 78 HB3 0.02 -0.03 0.15 -0.04 1.99 2.09 2acwA1 GLU 78 HG2 0.01 0.28 -0.15 -0.04 2.34 2.44 2acwA1 GLU 78 HG3 0.01 -0.05 0.05 -0.04 2.34 2.30 2acwA1 PRO 79 HA -0.11 0.05 0.41 -0.51 4.44 4.28 2acwA1 PRO 79 HB2 -0.14 0.05 0.08 -0.04 2.28 2.23 2acwA1 PRO 79 HB3 -0.49 0.02 0.20 -0.04 2.02 1.71 2acwA1 PRO 79 HG2 -0.02 -0.02 0.04 -0.04 2.03 1.99 2acwA1 PRO 79 HG3 -0.07 0.05 0.10 -0.04 2.03 2.06 2acwA1 PRO 79 HD2 -0.02 -0.02 0.22 -0.04 3.68 3.82 2acwA1 PRO 79 HD3 -0.08 0.16 0.25 -0.04 3.65 3.94 2acwA1 PRO 80 HA 0.02 0.13 0.46 -0.51 4.44 4.54 2acwA1 PRO 80 HB2 0.02 0.00 0.06 -0.04 2.28 2.32 2acwA1 PRO 80 HB3 -0.06 0.06 0.04 -0.04 2.02 2.01 2acwA1 PRO 80 HG2 -0.51 -0.05 -0.09 -0.04 2.03 1.34 2acwA1 PRO 80 HG3 -0.57 0.15 0.07 -0.04 2.03 1.63 2acwA1 PRO 80 HD2 -0.54 0.05 0.19 -0.04 3.68 3.34 2acwA1 PRO 80 HD3 -0.08 0.13 0.17 -0.04 3.65 3.83 2acwA1 PRO 81 HA 0.08 0.08 0.53 -0.51 4.44 4.62 2acwA1 PRO 81 HB2 0.07 -0.13 0.04 -0.04 2.28 2.22 2acwA1 PRO 81 HB3 0.06 0.11 0.12 -0.04 2.02 2.27 2acwA1 PRO 81 HG2 0.13 -0.07 0.12 -0.04 2.03 2.18 2acwA1 PRO 81 HG3 0.08 0.10 0.08 -0.04 2.03 2.25 2acwA1 PRO 81 HD2 0.08 0.11 0.21 -0.04 3.68 4.04 2acwA1 PRO 81 HD3 0.06 0.19 0.18 -0.04 3.65 4.04 2acwA1 GLN 82 H 0.05 0.24 0.21 -0.55 8.47 8.42 2acwA1 GLN 82 HA -0.11 0.11 0.37 -0.75 4.36 3.97 2acwA1 GLN 82 HB2 -0.01 0.09 0.17 -0.04 2.15 2.36 2acwA1 GLN 82 HB3 -0.01 -0.01 0.05 -0.04 2.02 2.01 2acwA1 GLN 82 HG2 -0.08 -0.03 0.07 -0.04 2.40 2.31 2acwA1 GLN 82 HG3 -0.13 0.03 0.11 -0.04 2.39 2.35 2acwA1 GLN 82 HE21 -0.03 0.00 0.02 -0.04 6.97 6.92 2acwA1 GLN 82 HE22 -0.06 -0.01 0.03 -0.04 7.69 7.61 2acwA1 GLU 83 H 0.04 0.05 -0.68 -0.55 8.60 7.46 2acwA1 GLU 83 HA 0.00 0.16 0.59 -0.75 4.29 4.28 2acwA1 GLU 83 HB2 0.03 0.01 -0.01 -0.04 2.09 2.09 2acwA1 GLU 83 HB3 0.02 0.04 0.10 -0.04 1.99 2.11 2acwA1 GLU 83 HG2 0.00 0.04 -0.00 -0.04 2.34 2.34 2acwA1 GLU 83 HG3 0.01 -0.07 -0.10 -0.04 2.34 2.13 2acwA1 LEU 84 H 0.11 0.73 -0.21 -0.55 8.37 8.46 2acwA1 LEU 84 HA 0.12 0.16 0.73 -0.75 4.35 4.60 2acwA1 LEU 84 HB2 0.31 0.20 0.04 -0.04 1.64 2.15 2acwA1 LEU 84 HB3 0.37 -0.05 0.08 -0.04 1.64 2.00 2acwA1 LEU 84 HG 0.14 -0.06 -0.01 -0.04 1.64 1.67 2acwA1 LEU 84 HD13 0.22 0.01 0.02 -0.04 0.93 1.14 2acwA1 LEU 84 HD23 0.14 0.01 -0.01 -0.04 0.89 0.98 2acwA1 LEU 85 H -0.00 0.27 -0.46 -0.55 8.37 7.64 2acwA1 LEU 85 HA -0.04 0.01 0.27 -0.75 4.35 3.84 2acwA1 LEU 85 HB2 -0.32 0.08 0.14 -0.04 1.64 1.49 2acwA1 LEU 85 HB3 -0.14 0.08 0.05 -0.04 1.64 1.59 2acwA1 LEU 85 HG -0.60 -0.04 0.04 -0.04 1.64 1.00 2acwA1 LEU 85 HD13 -0.28 0.00 0.06 -0.04 0.93 0.67 2acwA1 LEU 85 HD23 -0.12 -0.03 0.07 -0.04 0.89 0.77 2acwA1 LYS 86 H 0.05 0.13 -1.26 -0.55 8.42 6.78 2acwA1 LYS 86 HA 0.00 0.05 0.32 -0.75 4.32 3.94 2acwA1 LYS 86 HB2 0.02 0.11 -0.01 -0.04 1.87 1.95 2acwA1 LYS 86 HB3 0.01 -0.06 0.09 -0.04 1.79 1.78 2acwA1 LYS 86 HG2 0.00 -0.05 0.01 -0.04 1.46 1.38 2acwA1 LYS 86 HG3 0.02 0.19 -0.05 -0.04 1.46 1.58 2acwA1 LYS 86 HD2 -0.01 -0.07 0.04 -0.04 1.69 1.62 2acwA1 LYS 86 HD3 0.00 0.02 0.07 -0.04 1.68 1.73 2acwA1 LYS 86 HE2 0.01 0.09 0.12 -0.04 2.99 3.16 2acwA1 LYS 86 HE3 -0.02 0.01 0.06 -0.04 2.99 2.99 2acwA1 SER 87 H 0.10 0.26 -0.71 -0.55 8.46 7.56 2acwA1 SER 87 HA 0.07 0.11 0.53 -0.75 4.49 4.45 2acwA1 SER 87 HB2 0.06 0.09 -0.25 -0.04 3.95 3.82 2acwA1 SER 87 HB3 0.15 0.08 -0.04 -0.04 3.93 4.09 2acwA1 PRO 88 HA 0.11 0.13 0.39 -0.51 4.44 4.56 2acwA1 PRO 88 HB2 0.09 -0.13 0.14 -0.04 2.28 2.35 2acwA1 PRO 88 HB3 0.03 0.08 0.10 -0.04 2.02 2.20 2acwA1 PRO 88 HG2 0.01 -0.01 0.11 -0.04 2.03 2.10 2acwA1 PRO 88 HG3 -0.01 0.17 0.11 -0.04 2.03 2.26 2acwA1 PRO 88 HD2 0.07 -0.02 0.17 -0.04 3.68 3.85 2acwA1 PRO 88 HD3 0.04 0.33 0.07 -0.04 3.65 4.04 2acwA1 GLU 89 H 0.15 0.07 -0.12 -0.55 8.60 8.15 2acwA1 GLU 89 HA 0.14 0.03 0.39 -0.75 4.29 4.09 2acwA1 GLU 89 HB2 0.18 -0.03 0.10 -0.04 2.09 2.30 2acwA1 GLU 89 HB3 0.37 0.08 0.04 -0.04 1.99 2.43 2acwA1 GLU 89 HG2 0.07 0.03 0.06 -0.04 2.34 2.46 2acwA1 GLU 89 HG3 0.58 0.03 0.07 -0.04 2.34 2.98 2acwA1 PHE 90 H 0.29 0.10 -0.23 -0.55 8.34 7.95 2acwA1 PHE 90 HA 0.09 -0.00 0.46 -0.75 4.62 4.42 2acwA1 PHE 90 HB2 0.08 0.07 -0.00 -0.04 3.15 3.26 2acwA1 PHE 90 HB3 0.09 0.18 0.10 -0.04 3.06 3.39 2acwA1 PHE 90 HD2 0.08 0.07 0.01 -0.04 7.28 7.40 2acwA1 PHE 90 HE2 0.05 0.02 -0.00 -0.04 7.38 7.40 2acwA1 PHE 90 HZ 0.04 0.04 -0.00 -0.04 7.32 7.36 2acwA1 TYR 91 H 0.29 0.43 -0.14 -0.55 8.29 8.33 2acwA1 TYR 91 HA 0.05 0.04 0.34 -0.75 4.56 4.23 2acwA1 TYR 91 HB2 0.07 -0.01 -0.12 -0.04 3.06 2.96 2acwA1 TYR 91 HB3 0.03 0.09 0.14 -0.04 2.98 3.20 2acwA1 TYR 91 HD2 0.03 -0.03 -0.16 -0.04 7.15 6.95 2acwA1 TYR 91 HE2 0.03 0.07 -0.27 -0.04 6.85 6.64 2acwA1 ILE 92 H 0.02 0.52 -0.09 -0.55 8.25 8.15 2acwA1 ILE 92 HA -0.12 0.06 0.54 -0.75 4.18 3.91 2acwA1 ILE 92 HB -0.37 0.09 0.19 -0.04 1.89 1.76 2acwA1 ILE 92 HG12 0.05 0.05 0.01 -0.04 1.49 1.56 2acwA1 ILE 92 HG13 -0.25 -0.09 -0.00 -0.04 1.21 0.83 2acwA1 ILE 92 HG23 -0.32 -0.01 -0.12 -0.04 0.93 0.43 2acwA1 ILE 92 HD13 0.18 0.01 0.01 -0.04 0.88 1.04 2acwA1 LEU 93 H -0.13 0.50 0.09 -0.55 8.37 8.29 2acwA1 LEU 93 HA -0.08 0.07 0.42 -0.75 4.35 4.00 2acwA1 LEU 93 HB2 -0.01 -0.05 0.14 -0.04 1.64 1.68 2acwA1 LEU 93 HB3 -0.25 0.05 0.16 -0.04 1.64 1.56 2acwA1 LEU 93 HG -0.08 0.01 0.02 -0.04 1.64 1.55 2acwA1 LEU 93 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2acwA1 LEU 93 HD23 -0.23 0.01 -0.28 -0.04 0.89 0.35 2acwA1 THR 94 H -0.35 0.46 -0.32 -0.55 8.28 7.51 2acwA1 THR 94 HA -0.22 0.03 0.41 -0.75 4.39 3.85 2acwA1 THR 94 HB -0.25 0.14 0.13 -0.04 4.32 4.31 2acwA1 THR 94 HG23 -0.07 -0.02 -0.07 -0.04 1.22 1.03 2acwA1 PHE 95 H -0.13 0.31 -0.21 -0.55 8.34 7.76 2acwA1 PHE 95 HA -0.24 0.08 0.51 -0.75 4.62 4.21 2acwA1 PHE 95 HB2 -0.54 0.05 0.20 -0.04 3.15 2.82 2acwA1 PHE 95 HB3 -0.31 0.04 0.32 -0.04 3.06 3.07 2acwA1 PHE 95 HD2 -0.22 -0.02 0.02 -0.04 7.28 7.02 2acwA1 PHE 95 HE2 -0.17 0.05 -0.11 -0.04 7.38 7.11 2acwA1 PHE 95 HZ -0.22 0.06 -0.16 -0.04 7.32 6.96 2acwA1 LEU 96 H -0.11 0.56 0.12 -0.55 8.37 8.39 2acwA1 LEU 96 HA -0.46 -0.01 0.31 -0.75 4.35 3.44 2acwA1 LEU 96 HB2 -0.09 0.12 0.06 -0.04 1.64 1.68 2acwA1 LEU 96 HB3 -0.09 -0.04 0.03 -0.04 1.64 1.49 2acwA1 LEU 96 HG -0.03 0.13 0.04 -0.04 1.64 1.75 2acwA1 LEU 96 HD13 0.02 0.01 -0.20 -0.04 0.93 0.72 2acwA1 LEU 96 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 2acwA1 GLU 97 H -0.15 0.37 -0.65 -0.55 8.60 7.62 2acwA1 GLU 97 HA -0.09 0.01 0.55 -0.75 4.29 4.01 2acwA1 GLU 97 HB2 -0.11 0.20 0.14 -0.04 2.09 2.28 2acwA1 GLU 97 HB3 -0.07 -0.04 0.03 -0.04 1.99 1.87 2acwA1 GLU 97 HG2 -0.05 -0.04 0.05 -0.04 2.34 2.26 2acwA1 GLU 97 HG3 -0.07 -0.01 0.02 -0.04 2.34 2.24 2acwA1 SER 98 H -0.18 0.75 -0.06 -0.55 8.46 8.42 2acwA1 SER 98 HA -0.08 0.05 0.60 -0.75 4.49 4.31 2acwA1 SER 98 HB2 -0.04 -0.07 0.16 -0.04 3.95 3.95 2acwA1 SER 98 HB3 -0.06 0.09 0.20 -0.04 3.93 4.12 2acwA1 LEU 99 H -0.20 0.27 -0.54 -0.55 8.37 7.36 2acwA1 LEU 99 HA -0.03 0.14 0.75 -0.75 4.35 4.46 2acwA1 LEU 99 HB2 -0.26 0.23 0.06 -0.04 1.64 1.62 2acwA1 LEU 99 HB3 -0.13 -0.09 0.01 -0.04 1.64 1.39 2acwA1 LEU 99 HG -0.49 0.06 -0.23 -0.04 1.64 0.94 2acwA1 LEU 99 HD13 -0.68 -0.02 -0.14 -0.04 0.93 0.05 2acwA1 LEU 99 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 2acwA1 ILE 100 H -0.09 0.29 -0.23 -0.55 8.25 7.67 2acwA1 ILE 100 HA -0.03 -0.01 0.37 -0.75 4.18 3.76 2acwA1 ILE 100 HB -0.05 0.13 0.13 -0.04 1.89 2.06 2acwA1 ILE 100 HG12 -0.03 -0.07 0.06 -0.04 1.49 1.41 2acwA1 ILE 100 HG13 -0.06 0.08 0.23 -0.04 1.21 1.42 2acwA1 ILE 100 HG23 0.00 -0.02 -0.09 -0.04 0.93 0.79 2acwA1 ILE 100 HD13 -0.02 -0.01 0.06 -0.04 0.88 0.87 2acwA1 PRO 101 HA -0.07 0.05 0.38 -0.51 4.44 4.28 2acwA1 PRO 101 HB2 -0.36 0.05 -0.02 -0.04 2.28 1.92 2acwA1 PRO 101 HB3 -0.17 0.02 0.05 -0.04 2.02 1.88 2acwA1 PRO 101 HG2 -0.12 0.09 0.02 -0.04 2.03 1.98 2acwA1 PRO 101 HG3 -0.08 0.02 0.04 -0.04 2.03 1.97 2acwA1 PRO 101 HD2 -0.12 0.21 -0.46 -0.04 3.68 3.28 2acwA1 PRO 101 HD3 -0.07 0.16 0.02 -0.04 3.65 3.72 2acwA1 HIS 102 H -0.12 0.34 -0.40 -0.55 8.41 7.68 2acwA1 HIS 102 HA -0.07 0.04 0.59 -0.75 4.63 4.43 2acwA1 HIS 102 HB2 -0.11 0.16 0.14 -0.04 3.26 3.42 2acwA1 HIS 102 HB3 -0.13 -0.07 0.04 -0.04 3.20 3.00 2acwA1 HIS 102 HD2 -0.08 0.05 0.07 -0.04 6.97 6.96 2acwA1 HIS 102 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.64 2acwA1 VAL 103 H -0.02 0.51 0.02 -0.55 8.24 8.20 2acwA1 VAL 103 HA -0.19 0.02 0.45 -0.75 4.13 3.65 2acwA1 VAL 103 HB 0.01 0.04 0.19 -0.04 2.12 2.32 2acwA1 VAL 103 HG13 0.14 -0.00 -0.17 -0.04 0.97 0.89 2acwA1 VAL 103 HG23 0.02 0.01 -0.09 -0.04 0.95 0.85 2acwA1 LYS 104 H 0.01 0.80 0.07 -0.55 8.42 8.74 2acwA1 LYS 104 HA 0.02 0.05 0.33 -0.75 4.32 3.97 2acwA1 LYS 104 HB2 0.09 -0.05 0.06 -0.04 1.87 1.93 2acwA1 LYS 104 HB3 0.05 0.06 0.05 -0.04 1.79 1.91 2acwA1 LYS 104 HG2 0.24 0.00 -0.12 -0.04 1.46 1.54 2acwA1 LYS 104 HG3 0.48 0.04 0.03 -0.04 1.46 1.98 2acwA1 LYS 104 HD2 0.11 -0.04 -0.02 -0.04 1.69 1.71 2acwA1 LYS 104 HD3 0.07 -0.02 -0.03 -0.04 1.68 1.65 2acwA1 LYS 104 HE2 0.05 -0.00 -0.02 -0.04 2.99 2.98 2acwA1 LYS 104 HE3 0.08 0.07 -0.00 -0.04 2.99 3.09 2acwA1 ALA 105 H -0.00 0.32 -0.43 -0.55 8.40 7.74 2acwA1 ALA 105 HA 0.05 0.03 0.43 -0.75 4.34 4.09 2acwA1 ALA 105 HB3 0.02 0.01 0.15 -0.04 1.41 1.54 2acwA1 THR 106 H -0.09 0.69 -0.01 -0.55 8.28 8.32 2acwA1 THR 106 HA -0.07 -0.03 0.36 -0.75 4.39 3.90 2acwA1 THR 106 HB -0.63 0.03 0.10 -0.04 4.32 3.78 2acwA1 THR 106 HG23 -0.30 -0.02 -0.09 -0.04 1.22 0.77 2acwA1 ILE 107 H -0.04 0.67 -0.20 -0.55 8.25 8.13 2acwA1 ILE 107 HA 0.13 -0.03 0.27 -0.75 4.18 3.80 2acwA1 ILE 107 HB -0.28 0.11 0.08 -0.04 1.89 1.75 2acwA1 ILE 107 HG12 0.10 -0.06 -0.06 -0.04 1.49 1.42 2acwA1 ILE 107 HG13 0.21 0.14 -0.02 -0.04 1.21 1.50 2acwA1 ILE 107 HG23 -0.87 0.00 -0.24 -0.04 0.93 -0.22 2acwA1 ILE 107 HD13 -0.14 -0.03 -0.19 -0.04 0.88 0.48 2acwA1 LYS 108 H 0.02 0.47 -0.23 -0.55 8.42 8.13 2acwA1 LYS 108 HA 0.23 0.00 0.39 -0.75 4.32 4.19 2acwA1 LYS 108 HB2 0.10 0.17 0.20 -0.04 1.87 2.30 2acwA1 LYS 108 HB3 0.14 -0.09 0.03 -0.04 1.79 1.83 2acwA1 LYS 108 HG2 0.56 0.02 0.11 -0.04 1.46 2.12 2acwA1 LYS 108 HG3 0.22 -0.03 0.07 -0.04 1.46 1.69 2acwA1 LYS 108 HD2 0.27 -0.00 0.04 -0.04 1.69 1.95 2acwA1 LYS 108 HD3 0.16 -0.02 0.01 -0.04 1.68 1.79 2acwA1 LYS 108 HE2 0.08 -0.04 0.00 -0.04 2.99 3.00 2acwA1 LYS 108 HE3 0.09 0.00 0.00 -0.04 2.99 3.04 2acwA1 THR 109 H 0.04 0.38 -0.17 -0.55 8.28 7.98 2acwA1 THR 109 HA 0.04 -0.01 0.42 -0.75 4.39 4.08 2acwA1 THR 109 HB 0.02 0.13 0.10 -0.04 4.32 4.53 2acwA1 THR 109 HG23 0.02 -0.04 -0.00 -0.04 1.22 1.16 2acwA1 ILE 110 H 0.05 0.41 -0.24 -0.55 8.25 7.92 2acwA1 ILE 110 HA 0.03 0.20 1.03 -0.75 4.18 4.69 2acwA1 ILE 110 HB 0.05 -0.06 0.11 -0.04 1.89 1.95 2acwA1 ILE 110 HG12 0.15 0.18 -0.07 -0.04 1.49 1.71 2acwA1 ILE 110 HG13 0.07 0.04 -0.28 -0.04 1.21 1.00 2acwA1 ILE 110 HG23 0.07 -0.01 -0.15 -0.04 0.93 0.79 2acwA1 ILE 110 HD13 0.19 -0.05 -0.12 -0.04 0.88 0.87 2acwA1 LEU 111 H 0.05 0.30 -0.17 -0.55 8.37 8.00 2acwA1 LEU 111 HA 0.02 0.01 0.57 -0.75 4.35 4.19 2acwA1 LEU 111 HB2 0.02 0.08 0.04 -0.04 1.64 1.74 2acwA1 LEU 111 HB3 0.11 0.04 0.12 -0.04 1.64 1.87 2acwA1 LEU 111 HG 0.10 -0.01 -0.17 -0.04 1.64 1.52 2acwA1 LEU 111 HD13 0.05 -0.02 0.08 -0.04 0.93 1.00 2acwA1 LEU 111 HD23 0.36 -0.01 -0.03 -0.04 0.89 1.17 2acwA1 SER 112 H 0.04 0.35 0.31 -0.55 8.46 8.61 2acwA1 SER 112 HA 0.04 0.12 0.48 -0.75 4.49 4.37 2acwA1 SER 112 HB2 0.01 -0.06 0.16 -0.04 3.95 4.02 2acwA1 SER 112 HB3 0.01 0.22 -0.17 -0.04 3.93 3.95 2acwA1 ASN 113 H 0.03 0.16 0.12 -0.55 8.53 8.29 2acwA1 ASN 113 HA 0.04 0.27 0.69 -0.75 4.76 5.00 2acwA1 ASN 113 HB2 0.02 -0.03 0.08 -0.04 2.88 2.91 2acwA1 ASN 113 HB3 0.03 0.08 0.16 -0.04 2.79 3.02 2acwA1 ASN 113 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.98 2acwA1 ASN 113 HD22 0.03 0.08 0.04 -0.04 7.74 7.85 2acwA1 LYS 114 H 0.02 -0.08 -0.40 -0.55 8.42 7.42 2acwA1 LYS 114 HA 0.03 0.27 0.55 -0.75 4.32 4.42 2acwA1 LYS 114 HB2 0.02 -0.04 -0.12 -0.04 1.87 1.70 2acwA1 LYS 114 HB3 0.04 0.05 -0.16 -0.04 1.79 1.68 2acwA1 LYS 114 HG2 0.01 0.10 -0.10 -0.04 1.46 1.43 2acwA1 LYS 114 HG3 0.01 -0.15 -0.03 -0.04 1.46 1.25 2acwA1 LYS 114 HD2 -0.02 0.00 -0.11 -0.04 1.69 1.53 2acwA1 LYS 114 HD3 -0.00 0.05 -0.10 -0.04 1.68 1.58 2acwA1 LYS 114 HE2 -0.06 -0.01 -0.04 -0.04 2.99 2.85 2acwA1 LYS 114 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.89 2acwA1 VAL 115 H 0.03 -0.00 -0.20 -0.55 8.24 7.52 2acwA1 VAL 115 HA 0.03 0.08 0.42 -0.75 4.13 3.90 2acwA1 VAL 115 HB 0.04 0.16 0.20 -0.04 2.12 2.48 2acwA1 VAL 115 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.81 2acwA1 VAL 115 HG23 0.01 -0.05 0.05 -0.04 0.95 0.92 2acwA1 VAL 116 H 0.05 0.43 0.50 -0.55 8.24 8.67 2acwA1 VAL 116 HA 0.06 0.20 0.85 -0.75 4.13 4.49 2acwA1 VAL 116 HB 0.08 0.17 0.20 -0.04 2.12 2.53 2acwA1 VAL 116 HG13 0.04 0.06 0.08 -0.04 0.97 1.12 2acwA1 VAL 116 HG23 0.04 -0.07 -0.00 -0.04 0.95 0.88 2acwA1 GLY 117 H 0.06 0.10 0.00 -0.55 8.43 8.05 2acwA1 GLY 117 HA2 0.10 0.20 0.37 -0.51 4.01 4.16 2acwA1 GLY 117 HA3 0.21 0.08 0.47 -0.51 4.01 4.26 2acwA1 LEU 118 H 0.11 0.69 0.34 -0.55 8.37 8.97 2acwA1 LEU 118 HA 0.02 0.17 0.99 -0.75 4.35 4.77 2acwA1 LEU 118 HB2 0.03 0.19 -0.00 -0.04 1.64 1.81 2acwA1 LEU 118 HB3 0.03 -0.16 0.01 -0.04 1.64 1.47 2acwA1 LEU 118 HG -0.01 -0.04 -0.09 -0.04 1.64 1.45 2acwA1 LEU 118 HD13 -0.05 0.02 -0.09 -0.04 0.93 0.78 2acwA1 LEU 118 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.68 2acwA1 VAL 119 H -0.02 0.84 0.30 -0.55 8.24 8.81 2acwA1 VAL 119 HA 0.05 0.33 1.04 -0.75 4.13 4.79 2acwA1 VAL 119 HB -0.63 -0.04 0.07 -0.04 2.12 1.48 2acwA1 VAL 119 HG13 -0.37 -0.03 -0.21 -0.04 0.97 0.32 2acwA1 VAL 119 HG23 0.07 0.01 -0.24 -0.04 0.95 0.75 2acwA1 LEU 120 H 0.02 0.69 0.23 -0.55 8.37 8.75 2acwA1 LEU 120 HA -0.01 0.24 0.95 -0.75 4.35 4.77 2acwA1 LEU 120 HB2 0.03 -0.02 -0.14 -0.04 1.64 1.47 2acwA1 LEU 120 HB3 0.04 -0.02 -0.06 -0.04 1.64 1.56 2acwA1 LEU 120 HG 0.02 -0.03 -0.32 -0.04 1.64 1.27 2acwA1 LEU 120 HD13 0.03 0.04 -0.18 -0.04 0.93 0.78 2acwA1 LEU 120 HD23 0.03 0.01 -0.08 -0.04 0.89 0.82 2acwA1 ASP 121 H 0.07 0.45 0.29 -0.55 8.40 8.66 2acwA1 ASP 121 HA 0.17 0.29 0.69 -0.75 4.63 5.03 2acwA1 ASP 121 HB2 0.18 -0.02 0.26 -0.04 2.71 3.09 2acwA1 ASP 121 HB3 0.12 0.06 0.06 -0.04 2.70 2.90 2acwA1 PHE 122 H 0.19 0.20 0.23 -0.55 8.34 8.41 2acwA1 PHE 122 HA -0.02 0.17 0.31 -0.75 4.62 4.33 2acwA1 PHE 122 HB2 -0.09 0.05 0.10 -0.04 3.15 3.17 2acwA1 PHE 122 HB3 -0.12 -0.11 0.20 -0.04 3.06 2.99 2acwA1 PHE 122 HD2 -0.15 0.01 -0.03 -0.04 7.28 7.07 2acwA1 PHE 122 HE2 -0.56 0.00 -0.08 -0.04 7.38 6.70 2acwA1 PHE 122 HZ -0.20 -0.01 -0.07 -0.04 7.32 6.99 2acwA1 PHE 123 H -0.10 0.02 -0.23 -0.55 8.34 7.47 2acwA1 PHE 123 HA -0.64 0.11 0.43 -0.75 4.62 3.77 2acwA1 PHE 123 HB2 -0.16 -0.03 0.00 -0.04 3.15 2.93 2acwA1 PHE 123 HB3 -0.15 0.06 0.02 -0.04 3.06 2.95 2acwA1 PHE 123 HD2 -0.25 0.04 0.03 -0.04 7.28 7.05 2acwA1 PHE 123 HE2 0.25 -0.03 0.01 -0.04 7.38 7.57 2acwA1 PHE 123 HZ 0.41 -0.09 0.01 -0.04 7.32 7.61 2acwA1 CYS 124 H 0.02 0.70 -0.46 -0.55 8.50 8.21 2acwA1 CYS 124 HA 0.01 0.19 0.86 -0.75 4.58 4.89 2acwA1 CYS 124 HB2 0.05 0.01 0.12 -0.04 2.97 3.11 2acwA1 CYS 124 HB3 0.04 0.02 0.16 -0.04 2.97 3.14 2acwA1 VAL 125 H 0.00 0.34 -0.27 -0.55 8.24 7.77 2acwA1 VAL 125 HA 0.05 0.05 0.26 -0.75 4.13 3.73 2acwA1 VAL 125 HB 0.11 0.05 0.01 -0.04 2.12 2.25 2acwA1 VAL 125 HG13 0.22 0.02 -0.06 -0.04 0.97 1.10 2acwA1 VAL 125 HG23 0.04 0.08 -0.02 -0.04 0.95 1.01 2acwA1 SER 126 H 0.00 0.07 -0.79 -0.55 8.46 7.20 2acwA1 SER 126 HA 0.01 0.14 0.47 -0.75 4.49 4.36 2acwA1 SER 126 HB2 -0.01 0.01 0.09 -0.04 3.95 4.00 2acwA1 SER 126 HB3 -0.02 0.01 0.00 -0.04 3.93 3.89 2acwA1 MET 127 H 0.02 0.58 -0.29 -0.55 8.47 8.23 2acwA1 MET 127 HA 0.02 0.07 0.56 -0.75 4.52 4.42 2acwA1 MET 127 HB2 0.03 0.05 -0.03 -0.04 2.15 2.16 2acwA1 MET 127 HB3 0.04 -0.03 0.02 -0.04 2.03 2.02 2acwA1 MET 127 HG2 0.02 0.07 0.08 -0.04 2.63 2.76 2acwA1 MET 127 HG3 0.04 -0.02 0.04 -0.04 2.56 2.58 2acwA1 MET 127 HE3 -0.03 0.01 -0.13 -0.04 2.10 1.92 2acwA1 ILE 128 H 0.03 0.34 -0.29 -0.55 8.25 7.78 2acwA1 ILE 128 HA 0.03 0.04 0.30 -0.75 4.18 3.79 2acwA1 ILE 128 HB 0.02 0.01 0.08 -0.04 1.89 1.95 2acwA1 ILE 128 HG12 0.02 -0.08 0.01 -0.04 1.49 1.39 2acwA1 ILE 128 HG13 0.03 0.06 0.13 -0.04 1.21 1.39 2acwA1 ILE 128 HG23 0.01 0.01 -0.04 -0.04 0.93 0.87 2acwA1 ILE 128 HD13 0.04 0.01 -0.08 -0.04 0.88 0.81 2acwA1 ASP 129 H 0.03 0.18 -0.44 -0.55 8.40 7.62 2acwA1 ASP 129 HA 0.04 0.08 0.42 -0.75 4.63 4.41 2acwA1 ASP 129 HB2 0.03 0.06 0.07 -0.04 2.71 2.83 2acwA1 ASP 129 HB3 0.03 -0.00 -0.02 -0.04 2.70 2.67 2acwA1 VAL 130 H 0.05 0.21 -0.07 -0.55 8.24 7.88 2acwA1 VAL 130 HA 0.14 0.01 0.40 -0.75 4.13 3.93 2acwA1 VAL 130 HB 0.06 0.11 0.08 -0.04 2.12 2.33 2acwA1 VAL 130 HG13 0.09 -0.01 -0.14 -0.04 0.97 0.87 2acwA1 VAL 130 HG23 0.05 -0.02 0.06 -0.04 0.95 1.01 2acwA1 GLY 131 H 0.07 0.45 -0.43 -0.55 8.43 7.96 2acwA1 GLY 131 HA2 0.07 -0.02 0.34 -0.51 4.01 3.89 2acwA1 GLY 131 HA3 0.06 0.11 0.24 -0.51 4.01 3.90 2acwA1 ASN 132 H 0.07 0.40 -0.04 -0.55 8.53 8.41 2acwA1 ASN 132 HA 0.06 0.04 0.43 -0.75 4.76 4.54 2acwA1 ASN 132 HB2 0.04 0.08 0.16 -0.04 2.88 3.13 2acwA1 ASN 132 HB3 0.03 -0.06 0.06 -0.04 2.79 2.77 2acwA1 ASN 132 HD21 0.02 -0.01 -0.08 -0.04 7.03 6.92 2acwA1 ASN 132 HD22 0.03 -0.10 -0.03 -0.04 7.74 7.59 2acwA1 GLU 133 H 0.14 0.44 -0.28 -0.55 8.60 8.35 2acwA1 GLU 133 HA -0.02 -0.01 0.38 -0.75 4.29 3.89 2acwA1 GLU 133 HB2 0.25 0.18 0.13 -0.04 2.09 2.60 2acwA1 GLU 133 HB3 -0.13 -0.05 0.11 -0.04 1.99 1.88 2acwA1 GLU 133 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 2acwA1 GLU 133 HG3 0.06 0.12 -0.01 -0.04 2.34 2.47 2acwA1 PHE 134 H 0.28 0.28 -0.82 -0.55 8.34 7.52 2acwA1 PHE 134 HA 0.02 0.14 0.82 -0.75 4.62 4.84 2acwA1 PHE 134 HB2 0.03 0.08 0.03 -0.04 3.15 3.25 2acwA1 PHE 134 HB3 0.03 -0.02 0.12 -0.04 3.06 3.14 2acwA1 PHE 134 HD2 0.03 0.12 -0.12 -0.04 7.28 7.28 2acwA1 PHE 134 HE2 0.03 -0.07 -0.04 -0.04 7.38 7.26 2acwA1 PHE 134 HZ 0.03 0.02 0.01 -0.04 7.32 7.33 2acwA1 GLY 135 H 0.10 0.38 -0.02 -0.55 8.43 8.35 2acwA1 GLY 135 HA2 0.05 -0.03 0.33 -0.51 4.01 3.85 2acwA1 GLY 135 HA3 0.06 0.04 0.47 -0.51 4.01 4.07 2acwA1 ILE 136 H 0.13 0.44 -0.19 -0.55 8.25 8.08 2acwA1 ILE 136 HA 0.06 0.26 0.63 -0.75 4.18 4.38 2acwA1 ILE 136 HB 0.06 -0.10 0.07 -0.04 1.89 1.88 2acwA1 ILE 136 HG12 0.07 0.15 -0.14 -0.04 1.49 1.54 2acwA1 ILE 136 HG13 0.16 0.02 -0.27 -0.04 1.21 1.07 2acwA1 ILE 136 HG23 0.04 0.04 -0.25 -0.04 0.93 0.72 2acwA1 ILE 136 HD13 -0.04 -0.04 -0.07 -0.04 0.88 0.69 2acwA1 PRO 137 HA -0.02 0.05 0.54 -0.51 4.44 4.50 2acwA1 PRO 137 HB2 -0.15 -0.04 0.08 -0.04 2.28 2.13 2acwA1 PRO 137 HB3 -0.03 0.03 0.10 -0.04 2.02 2.07 2acwA1 PRO 137 HG2 0.03 0.03 0.15 -0.04 2.03 2.20 2acwA1 PRO 137 HG3 0.02 0.11 0.12 -0.04 2.03 2.24 2acwA1 PRO 137 HD2 0.05 0.13 0.12 -0.04 3.68 3.95 2acwA1 PRO 137 HD3 0.03 0.25 0.18 -0.04 3.65 4.08 2acwA1 SER 138 H -0.08 0.19 0.28 -0.55 8.46 8.30 2acwA1 SER 138 HA 0.01 0.21 1.21 -0.75 4.49 5.17 2acwA1 SER 138 HB2 -0.01 0.05 0.16 -0.04 3.95 4.11 2acwA1 SER 138 HB3 0.01 -0.06 -0.04 -0.04 3.93 3.80 2acwA1 TYR 139 H 0.13 1.27 0.56 -0.55 8.29 9.70 2acwA1 TYR 139 HA 0.03 0.15 1.04 -0.75 4.56 5.02 2acwA1 TYR 139 HB2 0.01 0.08 0.08 -0.04 3.06 3.20 2acwA1 TYR 139 HB3 0.03 -0.07 -0.10 -0.04 2.98 2.80 2acwA1 TYR 139 HD2 0.04 -0.00 -0.16 -0.04 7.15 6.99 2acwA1 TYR 139 HE2 0.04 0.12 -0.16 -0.04 6.85 6.81 2acwA1 LEU 140 H 0.08 0.53 0.31 -0.55 8.37 8.75 2acwA1 LEU 140 HA 0.02 0.18 0.76 -0.75 4.35 4.56 2acwA1 LEU 140 HB2 -0.07 0.06 0.02 -0.04 1.64 1.61 2acwA1 LEU 140 HB3 -0.08 0.09 0.24 -0.04 1.64 1.85 2acwA1 LEU 140 HG -0.26 -0.12 -0.24 -0.04 1.64 0.97 2acwA1 LEU 140 HD13 -0.06 -0.01 -0.23 -0.04 0.93 0.59 2acwA1 LEU 140 HD23 -0.75 0.02 -0.05 -0.04 0.89 0.06 2acwA1 PHE 141 H 0.08 0.86 0.27 -0.55 8.34 8.99 2acwA1 PHE 141 HA -0.17 0.25 0.93 -0.75 4.62 4.88 2acwA1 PHE 141 HB2 -0.24 0.07 -0.13 -0.04 3.15 2.82 2acwA1 PHE 141 HB3 -0.14 -0.04 -0.03 -0.04 3.06 2.81 2acwA1 PHE 141 HD2 -0.38 -0.02 -0.14 -0.04 7.28 6.71 2acwA1 PHE 141 HE2 -0.23 -0.07 -0.28 -0.04 7.38 6.77 2acwA1 PHE 141 HZ 0.01 -0.04 -0.21 -0.04 7.32 7.04 2acwA1 LEU 142 H -0.43 0.85 0.21 -0.55 8.37 8.46 2acwA1 LEU 142 HA -0.23 -0.08 0.79 -0.75 4.35 4.08 2acwA1 LEU 142 HB2 -0.29 0.11 -0.04 -0.04 1.64 1.38 2acwA1 LEU 142 HB3 -0.29 0.05 0.13 -0.04 1.64 1.48 2acwA1 LEU 142 HG -0.23 -0.24 -0.20 -0.04 1.64 0.93 2acwA1 LEU 142 HD13 -0.18 -0.01 -0.01 -0.04 0.93 0.70 2acwA1 LEU 142 HD23 -0.19 0.02 -0.18 -0.04 0.89 0.49 2acwA1 THR 143 H -0.14 0.12 0.26 -0.55 8.28 7.96 2acwA1 THR 143 HA -0.24 0.14 0.50 -0.75 4.39 4.03 2acwA1 THR 143 HB 0.01 0.03 0.27 -0.04 4.32 4.59 2acwA1 THR 143 HG23 0.30 0.01 0.11 -0.04 1.22 1.60 2acwA1 SER 144 H -0.24 -0.02 -0.47 -0.55 8.46 7.19 2acwA1 SER 144 HA -0.31 0.11 0.82 -0.75 4.49 4.36 2acwA1 SER 144 HB2 -0.51 -0.04 0.05 -0.04 3.95 3.41 2acwA1 SER 144 HB3 -0.38 0.10 0.03 -0.04 3.93 3.63 2acwA1 ASN 145 H -0.80 0.01 0.14 -0.55 8.53 7.34 2acwA1 ASN 145 HA -0.39 0.38 0.83 -0.75 4.76 4.83 2acwA1 ASN 145 HB2 -0.43 -0.07 0.15 -0.04 2.88 2.49 2acwA1 ASN 145 HB3 -1.79 0.17 0.02 -0.04 2.79 1.15 2acwA1 ASN 145 HD21 -0.55 0.05 0.01 -0.04 7.03 6.49 2acwA1 ASN 145 HD22 -2.84 0.12 0.02 -0.04 7.74 5.00 2acwA1 VAL 146 H -0.15 0.22 0.07 -0.55 8.24 7.83 2acwA1 VAL 146 HA -0.14 0.14 0.35 -0.75 4.13 3.72 2acwA1 VAL 146 HB -0.05 -0.02 0.02 -0.04 2.12 2.03 2acwA1 VAL 146 HG13 -0.09 0.04 -0.14 -0.04 0.97 0.74 2acwA1 VAL 146 HG23 -0.07 0.02 -0.07 -0.04 0.95 0.79 2acwA1 GLY 147 H -0.15 -0.01 -0.35 -0.55 8.43 7.36 2acwA1 GLY 147 HA2 -0.08 0.22 0.38 -0.51 4.01 4.02 2acwA1 GLY 147 HA3 -0.09 0.05 0.21 -0.51 4.01 3.66 2acwA1 PHE 148 H -0.10 0.01 -0.18 -0.55 8.34 7.52 2acwA1 PHE 148 HA -0.20 0.08 0.35 -0.75 4.62 4.09 2acwA1 PHE 148 HB2 -0.29 -0.10 0.13 -0.04 3.15 2.84 2acwA1 PHE 148 HB3 -0.34 0.15 0.08 -0.04 3.06 2.91 2acwA1 PHE 148 HD2 -0.32 0.03 -0.05 -0.04 7.28 6.90 2acwA1 PHE 148 HE2 -0.87 0.01 -0.02 -0.04 7.38 6.45 2acwA1 PHE 148 HZ -1.03 0.01 -0.01 -0.04 7.32 6.25 2acwA1 LEU 149 H -0.13 0.23 -0.37 -0.55 8.37 7.55 2acwA1 LEU 149 HA -0.19 0.01 0.35 -0.75 4.35 3.77 2acwA1 LEU 149 HB2 -0.16 -0.06 -0.01 -0.04 1.64 1.36 2acwA1 LEU 149 HB3 -0.15 0.13 0.08 -0.04 1.64 1.66 2acwA1 LEU 149 HG -0.13 0.08 -0.23 -0.04 1.64 1.32 2acwA1 LEU 149 HD13 -0.17 -0.00 -0.06 -0.04 0.93 0.65 2acwA1 LEU 149 HD23 -0.16 0.01 -0.09 -0.04 0.89 0.61 2acwA1 SER 150 H -0.16 0.44 -0.23 -0.55 8.46 7.96 2acwA1 SER 150 HA -0.16 0.05 0.33 -0.75 4.49 3.96 2acwA1 SER 150 HB2 -0.13 0.03 0.11 -0.04 3.95 3.92 2acwA1 SER 150 HB3 -0.12 0.45 0.07 -0.04 3.93 4.29 2acwA1 LEU 151 H -0.24 0.27 -0.27 -0.55 8.37 7.58 2acwA1 LEU 151 HA -0.14 0.10 0.45 -0.75 4.35 4.01 2acwA1 LEU 151 HB2 -0.16 -0.01 0.05 -0.04 1.64 1.48 2acwA1 LEU 151 HB3 -0.33 -0.00 0.15 -0.04 1.64 1.42 2acwA1 LEU 151 HG -0.32 0.07 -0.47 -0.04 1.64 0.87 2acwA1 LEU 151 HD13 -0.12 0.01 -0.06 -0.04 0.93 0.71 2acwA1 LEU 151 HD23 -0.15 -0.04 0.00 -0.04 0.89 0.66 2acwA1 MET 152 H -0.55 0.52 0.00 -0.55 8.47 7.89 2acwA1 MET 152 HA -0.44 -0.01 0.42 -0.75 4.52 3.74 2acwA1 MET 152 HB2 -0.34 0.14 0.24 -0.04 2.15 2.15 2acwA1 MET 152 HB3 -0.50 -0.02 0.03 -0.04 2.03 1.50 2acwA1 MET 152 HG2 -1.71 0.02 0.10 -0.04 2.63 1.01 2acwA1 MET 152 HG3 -1.08 -0.13 -0.02 -0.04 2.56 1.29 2acwA1 MET 152 HE3 -0.57 -0.01 -0.01 -0.04 2.10 1.46 2acwA1 LEU 153 H -0.18 0.70 -0.15 -0.55 8.37 8.19 2acwA1 LEU 153 HA -0.15 0.05 0.47 -0.75 4.35 3.96 2acwA1 LEU 153 HB2 -0.13 0.11 0.00 -0.04 1.64 1.58 2acwA1 LEU 153 HB3 -0.09 -0.02 0.06 -0.04 1.64 1.54 2acwA1 LEU 153 HG -0.01 0.06 -0.02 -0.04 1.64 1.63 2acwA1 LEU 153 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.70 2acwA1 LEU 153 HD23 0.09 -0.01 -0.05 -0.04 0.89 0.89 2acwA1 SER 154 H -0.15 0.39 -0.49 -0.55 8.46 7.67 2acwA1 SER 154 HA -0.10 0.08 0.61 -0.75 4.49 4.32 2acwA1 SER 154 HB2 -0.05 -0.06 0.19 -0.04 3.95 3.98 2acwA1 SER 154 HB3 -0.11 0.15 0.20 -0.04 3.93 4.13 2acwA1 LEU 155 H -0.12 0.38 -0.41 -0.55 8.37 7.68 2acwA1 LEU 155 HA 0.14 0.06 0.44 -0.75 4.35 4.24 2acwA1 LEU 155 HB2 -0.24 0.11 0.07 -0.04 1.64 1.54 2acwA1 LEU 155 HB3 0.10 -0.05 0.04 -0.04 1.64 1.69 2acwA1 LEU 155 HG -0.14 0.13 0.15 -0.04 1.64 1.74 2acwA1 LEU 155 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.76 2acwA1 LEU 155 HD23 0.25 -0.04 -0.10 -0.04 0.89 0.96 2acwA1 LYS 156 H -0.10 0.28 -0.38 -0.55 8.42 7.67 2acwA1 LYS 156 HA -0.03 0.07 0.39 -0.75 4.32 3.99 2acwA1 LYS 156 HB2 -0.13 0.01 0.06 -0.04 1.87 1.77 2acwA1 LYS 156 HB3 -0.05 0.09 0.00 -0.04 1.79 1.79 2acwA1 LYS 156 HG2 -0.00 -0.03 0.09 -0.04 1.46 1.48 2acwA1 LYS 156 HG3 -0.04 -0.04 0.08 -0.04 1.46 1.42 2acwA1 LYS 156 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.61 2acwA1 LYS 156 HD3 -0.06 0.03 0.02 -0.04 1.68 1.62 2acwA1 LYS 156 HE2 -0.03 0.09 -0.00 -0.04 2.99 3.00 2acwA1 LYS 156 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2acwA1 ASN 157 H 0.03 0.31 -0.83 -0.55 8.53 7.50 2acwA1 ASN 157 HA 0.03 0.09 0.65 -0.75 4.76 4.78 2acwA1 ASN 157 HB2 0.01 0.17 0.12 -0.04 2.88 3.13 2acwA1 ASN 157 HB3 0.01 -0.08 0.19 -0.04 2.79 2.87 2acwA1 ASN 157 HD21 -0.02 -0.02 0.02 -0.04 7.03 6.98 2acwA1 ASN 157 HD22 -0.00 -0.01 0.07 -0.04 7.74 7.76 2acwA1 ARG 158 H 0.13 0.31 -0.58 -0.55 8.46 7.76 2acwA1 ARG 158 HA 0.01 -0.08 0.43 -0.75 4.34 3.94 2acwA1 ARG 158 HB2 -0.04 -0.04 0.07 -0.04 1.90 1.85 2acwA1 ARG 158 HB3 -0.05 0.15 0.12 -0.04 1.80 1.98 2acwA1 ARG 158 HG2 0.11 -0.02 -0.22 -0.04 1.67 1.50 2acwA1 ARG 158 HG3 0.24 0.02 -0.02 -0.04 1.67 1.87 2acwA1 ARG 158 HD2 -0.17 0.03 -0.10 -0.04 3.22 2.94 2acwA1 ARG 158 HD3 -0.09 -0.07 -0.05 -0.04 3.22 2.97 2acwA1 GLN 159 H -0.01 0.06 0.11 -0.55 8.47 8.08 2acwA1 GLN 159 HA -0.00 0.14 0.34 -0.75 4.36 4.08 2acwA1 GLN 159 HB2 -0.04 -0.06 0.08 -0.04 2.15 2.08 2acwA1 GLN 159 HB3 -0.06 -0.05 0.03 -0.04 2.02 1.90 2acwA1 GLN 159 HG2 -0.01 0.01 0.02 -0.04 2.40 2.38 2acwA1 GLN 159 HG3 0.01 0.06 0.04 -0.04 2.39 2.47 2acwA1 GLN 159 HE21 0.01 0.05 -0.03 -0.04 6.97 6.96 2acwA1 GLN 159 HE22 0.03 0.06 -0.05 -0.04 7.69 7.69 2acwA1 ILE 160 H -0.23 0.15 0.07 -0.55 8.25 7.69 2acwA1 ILE 160 HA -0.85 0.21 0.47 -0.75 4.18 3.25 2acwA1 ILE 160 HB -0.44 0.07 0.07 -0.04 1.89 1.55 2acwA1 ILE 160 HG12 -0.06 -0.04 0.14 -0.04 1.49 1.49 2acwA1 ILE 160 HG13 -0.22 0.04 0.02 -0.04 1.21 1.01 2acwA1 ILE 160 HG23 -0.05 -0.01 0.07 -0.04 0.93 0.90 2acwA1 ILE 160 HD13 0.10 -0.01 0.02 -0.04 0.88 0.96 2acwA1 GLU 161 H -0.00 0.33 -0.50 -0.55 8.60 7.89 2acwA1 GLU 161 HA 0.03 0.05 0.41 -0.75 4.29 4.03 2acwA1 GLU 161 HB2 -0.03 -0.01 -0.03 -0.04 2.09 1.98 2acwA1 GLU 161 HB3 -0.02 0.16 -0.05 -0.04 1.99 2.04 2acwA1 GLU 161 HG2 -0.06 -0.18 -0.40 -0.04 2.34 1.66 2acwA1 GLU 161 HG3 -0.04 0.03 -0.17 -0.04 2.34 2.12 2acwA1 GLU 162 H -0.07 0.09 -0.10 -0.55 8.60 7.97 2acwA1 GLU 162 HA -0.13 0.09 0.51 -0.75 4.29 4.00 2acwA1 GLU 162 HB2 -0.14 0.07 0.11 -0.04 2.09 2.08 2acwA1 GLU 162 HB3 -0.09 -0.04 0.09 -0.04 1.99 1.90 2acwA1 GLU 162 HG2 -0.07 -0.12 0.06 -0.04 2.34 2.17 2acwA1 GLU 162 HG3 -0.12 0.13 0.08 -0.04 2.34 2.39 2acwA1 VAL 163 H -0.26 0.55 0.07 -0.55 8.24 8.04 2acwA1 VAL 163 HA -1.40 0.02 0.29 -0.75 4.13 2.29 2acwA1 VAL 163 HB -0.26 -0.07 -0.01 -0.04 2.12 1.74 2acwA1 VAL 163 HG13 -0.08 0.00 -0.04 -0.04 0.97 0.81 2acwA1 VAL 163 HG23 -0.06 0.06 -0.14 -0.04 0.95 0.76 2acwA1 PHE 164 H 0.02 0.21 0.18 -0.55 8.34 8.20 2acwA1 PHE 164 HA -0.06 0.01 0.37 -0.75 4.62 4.19 2acwA1 PHE 164 HB2 -0.20 0.16 -0.01 -0.04 3.15 3.06 2acwA1 PHE 164 HB3 0.17 0.01 -0.09 -0.04 3.06 3.10 2acwA1 PHE 164 HD2 -0.05 0.02 0.08 -0.04 7.28 7.30 2acwA1 PHE 164 HE2 0.13 0.01 -0.03 -0.04 7.38 7.44 2acwA1 PHE 164 HZ 0.01 0.04 -0.06 -0.04 7.32 7.27 2acwA1 ASP 165 H 0.09 0.11 0.16 -0.55 8.40 8.20 2acwA1 ASP 165 HA 0.04 0.05 0.37 -0.75 4.63 4.33 2acwA1 ASP 165 HB2 0.01 0.08 0.17 -0.04 2.71 2.94 2acwA1 ASP 165 HB3 0.06 0.06 0.20 -0.04 2.70 2.98 2acwA1 ASP 166 H 0.04 0.18 0.13 -0.55 8.40 8.20 2acwA1 ASP 166 HA -0.22 0.14 0.60 -0.75 4.63 4.40 2acwA1 ASP 166 HB2 0.08 0.17 0.14 -0.04 2.71 3.06 2acwA1 ASP 166 HB3 -0.00 -0.05 0.23 -0.04 2.70 2.84 2acwA1 SER 167 H -0.09 0.22 -0.36 -0.55 8.46 7.68 2acwA1 SER 167 HA -0.08 0.08 0.39 -0.75 4.49 4.13 2acwA1 SER 167 HB2 -0.04 -0.02 0.04 -0.04 3.95 3.89 2acwA1 SER 167 HB3 -0.04 0.21 -0.12 -0.04 3.93 3.93 2acwA1 ASP 168 H -0.03 0.17 -0.10 -0.55 8.40 7.89 2acwA1 ASP 168 HA -0.02 0.12 0.89 -0.75 4.63 4.86 2acwA1 ASP 168 HB2 -0.01 0.02 0.01 -0.04 2.71 2.69 2acwA1 ASP 168 HB3 0.00 0.05 0.20 -0.04 2.70 2.91 2acwA1 ARG 169 H -0.05 0.22 -0.06 -0.55 8.46 8.01 2acwA1 ARG 169 HA 0.02 0.29 0.83 -0.75 4.34 4.73 2acwA1 ARG 169 HB2 -0.11 0.00 -0.09 -0.04 1.90 1.66 2acwA1 ARG 169 HB3 -0.06 -0.05 -0.14 -0.04 1.80 1.51 2acwA1 ARG 169 HG2 -0.23 0.20 -0.25 -0.04 1.67 1.35 2acwA1 ARG 169 HG3 -0.27 -0.15 -0.32 -0.04 1.67 0.89 2acwA1 ARG 169 HD2 -0.78 0.11 -0.18 -0.04 3.22 2.34 2acwA1 ARG 169 HD3 -1.53 0.02 -0.13 -0.04 3.22 1.53 2acwA1 ASP 170 H -0.00 0.03 -0.03 -0.55 8.40 7.85 2acwA1 ASP 170 HA 0.02 0.14 0.39 -0.75 4.63 4.42 2acwA1 ASP 170 HB2 0.03 0.03 0.15 -0.04 2.71 2.88 2acwA1 ASP 170 HB3 0.04 -0.00 0.20 -0.04 2.70 2.90 2acwA1 HIS 171 H 0.12 0.15 0.06 -0.55 8.41 8.21 2acwA1 HIS 171 HA -0.00 0.12 0.37 -0.75 4.63 4.37 2acwA1 HIS 171 HB2 -0.00 -0.02 0.13 -0.04 3.26 3.33 2acwA1 HIS 171 HB3 -0.00 0.02 0.09 -0.04 3.20 3.26 2acwA1 HIS 171 HD2 0.00 0.00 0.05 -0.04 6.97 6.98 2acwA1 HIS 171 HE1 0.01 0.03 0.02 -0.04 7.75 7.76 2acwA1 GLN 172 H 0.02 0.16 -1.64 -0.55 8.47 6.46 2acwA1 GLN 172 HA -0.05 0.13 0.54 -0.75 4.36 4.22 2acwA1 GLN 172 HB2 0.01 -0.19 -0.20 -0.04 2.15 1.73 2acwA1 GLN 172 HB3 0.02 0.03 -0.05 -0.04 2.02 1.99 2acwA1 GLN 172 HG2 -0.01 -0.00 -0.01 -0.04 2.40 2.34 2acwA1 GLN 172 HG3 0.02 -0.01 0.02 -0.04 2.39 2.38 2acwA1 GLN 172 HE21 0.11 -0.01 -0.04 -0.04 6.97 6.99 2acwA1 GLN 172 HE22 0.10 0.08 0.10 -0.04 7.69 7.93 2acwA1 LEU 173 H -0.18 0.31 -0.32 -0.55 8.37 7.63 2acwA1 LEU 173 HA -0.06 -0.02 0.33 -0.75 4.35 3.85 2acwA1 LEU 173 HB2 -0.12 -0.03 -0.07 -0.04 1.64 1.38 2acwA1 LEU 173 HB3 -0.07 0.09 -0.20 -0.04 1.64 1.43 2acwA1 LEU 173 HG -0.34 0.05 -0.05 -0.04 1.64 1.26 2acwA1 LEU 173 HD13 -0.03 0.01 -0.05 -0.04 0.93 0.83 2acwA1 LEU 173 HD23 -0.01 -0.00 -0.13 -0.04 0.89 0.72 2acwA1 LEU 174 H -0.05 0.79 0.19 -0.55 8.37 8.75 2acwA1 LEU 174 HA 0.00 0.11 0.84 -0.75 4.35 4.54 2acwA1 LEU 174 HB2 0.02 0.04 -0.00 -0.04 1.64 1.66 2acwA1 LEU 174 HB3 0.06 0.02 -0.11 -0.04 1.64 1.57 2acwA1 LEU 174 HG 0.08 0.11 -0.27 -0.04 1.64 1.51 2acwA1 LEU 174 HD13 0.35 -0.02 -0.06 -0.04 0.93 1.16 2acwA1 LEU 174 HD23 0.06 0.01 -0.02 -0.04 0.89 0.90 2acwA1 ASN 175 H -0.01 0.17 0.07 -0.55 8.53 8.22 2acwA1 ASN 175 HA -0.02 0.08 0.75 -0.75 4.76 4.82 2acwA1 ASN 175 HB2 0.00 -0.00 0.13 -0.04 2.88 2.97 2acwA1 ASN 175 HB3 0.00 0.05 -0.05 -0.04 2.79 2.75 2acwA1 ASN 175 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.90 2acwA1 ASN 175 HD22 -0.00 0.01 -0.00 -0.04 7.74 7.71 2acwA1 ILE 176 H -0.03 0.22 0.14 -0.55 8.25 8.03 2acwA1 ILE 176 HA -0.05 0.29 0.99 -0.75 4.18 4.65 2acwA1 ILE 176 HB -0.06 -0.11 0.05 -0.04 1.89 1.73 2acwA1 ILE 176 HG12 -0.01 0.11 -0.23 -0.04 1.49 1.31 2acwA1 ILE 176 HG13 -0.03 0.04 -0.35 -0.04 1.21 0.83 2acwA1 ILE 176 HG23 -0.10 0.02 -0.28 -0.04 0.93 0.54 2acwA1 ILE 176 HD13 -0.07 -0.04 -0.07 -0.04 0.88 0.66 2acwA1 PRO 177 HA -0.04 0.02 0.37 -0.51 4.44 4.28 2acwA1 PRO 177 HB2 -0.31 0.03 0.03 -0.04 2.28 1.99 2acwA1 PRO 177 HB3 -0.19 0.06 0.03 -0.04 2.02 1.89 2acwA1 PRO 177 HG2 -0.68 0.07 0.05 -0.04 2.03 1.43 2acwA1 PRO 177 HG3 -0.09 0.03 0.02 -0.04 2.03 1.94 2acwA1 PRO 177 HD2 -0.17 0.13 0.20 -0.04 3.68 3.80 2acwA1 PRO 177 HD3 -0.09 0.26 0.20 -0.04 3.65 3.99 2acwA1 GLY 178 H -0.04 0.17 -0.00 -0.55 8.43 8.01 2acwA1 GLY 178 HA2 -0.06 0.13 0.36 -0.51 4.01 3.93 2acwA1 GLY 178 HA3 -0.09 0.15 0.75 -0.51 4.01 4.30 2acwA1 ILE 179 H -0.06 0.58 -0.50 -0.55 8.25 7.72 2acwA1 ILE 179 HA -0.04 -0.06 0.73 -0.75 4.18 4.05 2acwA1 ILE 179 HB -0.04 0.17 0.15 -0.04 1.89 2.13 2acwA1 ILE 179 HG12 -0.07 -0.15 -0.05 -0.04 1.49 1.18 2acwA1 ILE 179 HG13 -0.08 0.09 -0.14 -0.04 1.21 1.04 2acwA1 ILE 179 HG23 -0.00 -0.00 -0.09 -0.04 0.93 0.79 2acwA1 ILE 179 HD13 -0.08 -0.00 -0.06 -0.04 0.88 0.71 2acwA1 SER 180 H -0.02 0.05 0.12 -0.55 8.46 8.06 2acwA1 SER 180 HA 0.00 0.09 0.34 -0.75 4.49 4.17 2acwA1 SER 180 HB2 0.00 -0.01 0.07 -0.04 3.95 3.96 2acwA1 SER 180 HB3 -0.03 -0.09 0.13 -0.04 3.93 3.90 2acwA1 ASN 181 H -0.01 -0.04 -0.03 -0.55 8.53 7.90 2acwA1 ASN 181 HA 0.03 0.09 0.39 -0.75 4.76 4.52 2acwA1 ASN 181 HB2 0.05 -0.10 -0.02 -0.04 2.88 2.77 2acwA1 ASN 181 HB3 0.29 0.04 -0.24 -0.04 2.79 2.84 2acwA1 ASN 181 HD21 -0.05 0.09 -0.00 -0.04 7.03 7.02 2acwA1 ASN 181 HD22 0.11 -0.01 -0.06 -0.04 7.74 7.74 2acwA1 GLN 182 H 0.08 0.11 0.06 -0.55 8.47 8.17 2acwA1 GLN 182 HA 0.01 0.14 0.48 -0.75 4.36 4.23 2acwA1 GLN 182 HB2 0.03 -0.00 0.10 -0.04 2.15 2.24 2acwA1 GLN 182 HB3 0.04 -0.05 0.15 -0.04 2.02 2.11 2acwA1 GLN 182 HG2 -0.02 0.00 -0.24 -0.04 2.40 2.10 2acwA1 GLN 182 HG3 -0.01 0.04 -0.10 -0.04 2.39 2.27 2acwA1 GLN 182 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.84 2acwA1 GLN 182 HE22 -0.03 0.02 -0.12 -0.04 7.69 7.53 2acwA1 VAL 183 H -0.04 0.30 0.18 -0.55 8.24 8.13 2acwA1 VAL 183 HA -0.54 -0.02 0.30 -0.75 4.13 3.11 2acwA1 VAL 183 HB -0.18 -0.10 0.04 -0.04 2.12 1.84 2acwA1 VAL 183 HG13 -0.08 0.05 0.15 -0.04 0.97 1.05 2acwA1 VAL 183 HG23 -0.28 0.01 -0.17 -0.04 0.95 0.47 2acwA1 PRO 184 HA -0.10 0.11 0.46 -0.51 4.44 4.41 2acwA1 PRO 184 HB2 -0.17 -0.13 -0.03 -0.04 2.28 1.90 2acwA1 PRO 184 HB3 -0.06 0.07 0.11 -0.04 2.02 2.10 2acwA1 PRO 184 HG2 -0.17 -0.00 0.02 -0.04 2.03 1.84 2acwA1 PRO 184 HG3 -0.09 0.13 0.04 -0.04 2.03 2.08 2acwA1 PRO 184 HD2 -1.23 0.02 0.11 -0.04 3.68 2.54 2acwA1 PRO 184 HD3 -0.98 0.20 0.16 -0.04 3.65 2.99 2acwA1 SER 185 H -0.01 0.30 0.16 -0.55 8.46 8.36 2acwA1 SER 185 HA 0.05 0.18 0.76 -0.75 4.49 4.72 2acwA1 SER 185 HB2 0.10 0.27 0.11 -0.04 3.95 4.38 2acwA1 SER 185 HB3 0.08 -0.01 0.19 -0.04 3.93 4.14 2acwA1 ASN 186 H 0.00 0.17 0.11 -0.55 8.53 8.27 2acwA1 ASN 186 HA 0.02 0.10 0.39 -0.75 4.76 4.52 2acwA1 ASN 186 HB2 0.00 0.00 0.05 -0.04 2.88 2.90 2acwA1 ASN 186 HB3 -0.01 0.05 0.06 -0.04 2.79 2.85 2acwA1 ASN 186 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.96 2acwA1 ASN 186 HD22 0.01 0.05 0.03 -0.04 7.74 7.79 2acwA1 VAL 187 H -0.04 0.06 -0.87 -0.55 8.24 6.84 2acwA1 VAL 187 HA 0.03 0.22 0.69 -0.75 4.13 4.31 2acwA1 VAL 187 HB -0.03 -0.03 -0.24 -0.04 2.12 1.78 2acwA1 VAL 187 HG13 -0.07 -0.00 -0.20 -0.04 0.97 0.66 2acwA1 VAL 187 HG23 -0.35 0.02 -0.27 -0.04 0.95 0.31 2acwA1 LEU 188 H 0.05 0.42 -0.36 -0.55 8.37 7.92 2acwA1 LEU 188 HA -0.11 -0.00 0.43 -0.75 4.35 3.92 2acwA1 LEU 188 HB2 -0.30 0.09 0.03 -0.04 1.64 1.42 2acwA1 LEU 188 HB3 -0.53 -0.06 0.03 -0.04 1.64 1.04 2acwA1 LEU 188 HG -0.04 -0.04 0.21 -0.04 1.64 1.74 2acwA1 LEU 188 HD13 -0.37 0.00 0.01 -0.04 0.93 0.53 2acwA1 LEU 188 HD23 -0.18 -0.01 -0.05 -0.04 0.89 0.61 2acwA1 PRO 189 HA 0.07 0.19 0.42 -0.51 4.44 4.61 2acwA1 PRO 189 HB2 0.13 -0.09 -0.04 -0.04 2.28 2.24 2acwA1 PRO 189 HB3 0.19 -0.10 -0.15 -0.04 2.02 1.92 2acwA1 PRO 189 HG2 0.34 0.01 0.03 -0.04 2.03 2.38 2acwA1 PRO 189 HG3 0.15 -0.06 0.13 -0.04 2.03 2.22 2acwA1 PRO 189 HD2 -0.06 0.13 0.15 -0.04 3.68 3.86 2acwA1 PRO 189 HD3 -0.02 0.19 0.25 -0.04 3.65 4.04 2acwA1 ASP 190 H 0.09 0.12 0.19 -0.55 8.40 8.25 2acwA1 ASP 190 HA 0.21 0.25 0.38 -0.75 4.63 4.72 2acwA1 ASP 190 HB2 0.08 -0.20 0.22 -0.04 2.71 2.78 2acwA1 ASP 190 HB3 0.09 0.04 0.03 -0.04 2.70 2.82 2acwA1 ALA 191 H -0.11 0.04 -0.10 -0.55 8.40 7.69 2acwA1 ALA 191 HA -0.09 -0.06 0.33 -0.75 4.34 3.77 2acwA1 ALA 191 HB3 -0.79 0.03 -0.02 -0.04 1.41 0.59 2acwA1 CYS 192 H -0.29 0.32 -0.73 -0.55 8.50 7.25 2acwA1 CYS 192 HA 0.04 0.05 0.38 -0.75 4.58 4.30 2acwA1 CYS 192 HB2 -0.89 0.33 -0.06 -0.04 2.97 2.31 2acwA1 CYS 192 HB3 -1.27 0.02 -0.03 -0.04 2.97 1.65 2acwA1 PHE 193 H -0.09 0.73 -0.13 -0.55 8.34 8.29 2acwA1 PHE 193 HA 0.04 0.28 0.82 -0.75 4.62 5.00 2acwA1 PHE 193 HB2 -0.00 -0.02 0.02 -0.04 3.15 3.10 2acwA1 PHE 193 HB3 0.00 -0.05 0.03 -0.04 3.06 3.01 2acwA1 PHE 193 HD2 0.02 0.06 -0.24 -0.04 7.28 7.07 2acwA1 PHE 193 HE2 0.02 0.09 -0.18 -0.04 7.38 7.26 2acwA1 PHE 193 HZ -0.06 0.16 -0.03 -0.04 7.32 7.35 2acwA1 ASN 194 H 0.07 0.19 -0.04 -0.55 8.53 8.21 2acwA1 ASN 194 HA 0.08 0.11 0.50 -0.75 4.76 4.69 2acwA1 ASN 194 HB2 0.05 0.04 0.00 -0.04 2.88 2.93 2acwA1 ASN 194 HB3 0.05 -0.18 0.21 -0.04 2.79 2.83 2acwA1 ASN 194 HD21 0.04 0.40 0.07 -0.04 7.03 7.49 2acwA1 ASN 194 HD22 0.05 0.00 0.08 -0.04 7.74 7.82 2acwA1 LYS 195 H 0.04 0.23 0.21 -0.55 8.42 8.36 2acwA1 LYS 195 HA 0.04 0.16 0.78 -0.75 4.32 4.55 2acwA1 LYS 195 HB2 0.01 0.00 0.13 -0.04 1.87 1.97 2acwA1 LYS 195 HB3 0.00 0.02 0.21 -0.04 1.79 1.98 2acwA1 LYS 195 HG2 0.01 0.02 -0.06 -0.04 1.46 1.40 2acwA1 LYS 195 HG3 0.05 0.24 0.01 -0.04 1.46 1.72 2acwA1 LYS 195 HD2 0.01 -0.03 0.06 -0.04 1.69 1.69 2acwA1 LYS 195 HD3 -0.00 -0.02 0.05 -0.04 1.68 1.66 2acwA1 LYS 195 HE2 0.01 0.05 -0.00 -0.04 2.99 3.01 2acwA1 LYS 195 HE3 0.04 0.08 0.07 -0.04 2.99 3.14 2acwA1 ASP 196 H 0.01 -0.02 -0.34 -0.55 8.40 7.50 2acwA1 ASP 196 HA -0.08 0.30 0.88 -0.75 4.63 4.98 2acwA1 ASP 196 HB2 -0.01 -0.01 0.07 -0.04 2.71 2.71 2acwA1 ASP 196 HB3 -0.05 0.05 0.15 -0.04 2.70 2.81 2acwA1 GLY 197 H -0.10 0.23 -0.19 -0.55 8.43 7.82 2acwA1 GLY 197 HA2 -0.45 0.08 0.30 -0.51 4.01 3.43 2acwA1 GLY 197 HA3 -0.60 0.27 0.76 -0.51 4.01 3.93 2acwA1 GLY 198 H 0.04 0.04 -0.36 -0.55 8.43 7.60 2acwA1 GLY 198 HA2 0.11 -0.06 0.47 -0.51 4.01 4.01 2acwA1 GLY 198 HA3 0.06 0.06 0.37 -0.51 4.01 3.98 2acwA1 TYR 199 H 0.18 0.57 0.16 -0.55 8.29 8.65 2acwA1 TYR 199 HA 0.07 0.08 0.31 -0.75 4.56 4.26 2acwA1 TYR 199 HB2 0.06 0.16 0.01 -0.04 3.06 3.25 2acwA1 TYR 199 HB3 0.04 -0.08 -0.02 -0.04 2.98 2.87 2acwA1 TYR 199 HD2 0.08 -0.03 -0.16 -0.04 7.15 7.00 2acwA1 TYR 199 HE2 0.11 -0.02 -0.09 -0.04 6.85 6.81 2acwA1 ILE 200 H 0.14 -0.07 -0.61 -0.55 8.25 7.16 2acwA1 ILE 200 HA 0.03 0.15 0.32 -0.75 4.18 3.93 2acwA1 ILE 200 HB 0.13 -0.09 -0.03 -0.04 1.89 1.86 2acwA1 ILE 200 HG12 0.06 0.16 -0.04 -0.04 1.49 1.63 2acwA1 ILE 200 HG13 0.09 -0.10 -0.09 -0.04 1.21 1.07 2acwA1 ILE 200 HG23 0.20 0.02 -0.13 -0.04 0.93 0.99 2acwA1 ILE 200 HD13 -0.04 -0.00 -0.02 -0.04 0.88 0.78 2acwA1 ALA 201 H 0.28 0.44 -0.13 -0.55 8.40 8.44 2acwA1 ALA 201 HA 0.19 0.04 0.37 -0.75 4.34 4.20 2acwA1 ALA 201 HB3 0.30 0.01 0.06 -0.04 1.41 1.74 2acwA1 TYR 202 H 0.32 0.44 -0.09 -0.55 8.29 8.41 2acwA1 TYR 202 HA 0.15 -0.08 0.29 -0.75 4.56 4.17 2acwA1 TYR 202 HB2 0.05 0.13 -0.03 -0.04 3.06 3.17 2acwA1 TYR 202 HB3 -0.03 0.11 -0.08 -0.04 2.98 2.94 2acwA1 TYR 202 HD2 0.16 0.06 -0.08 -0.04 7.15 7.25 2acwA1 TYR 202 HE2 0.30 -0.02 -0.03 -0.04 6.85 7.05 2acwA1 TYR 203 H 0.13 0.28 -1.12 -0.55 8.29 7.03 2acwA1 TYR 203 HA -0.17 0.12 0.76 -0.75 4.56 4.52 2acwA1 TYR 203 HB2 -0.39 0.21 0.09 -0.04 3.06 2.93 2acwA1 TYR 203 HB3 -0.11 -0.01 0.15 -0.04 2.98 2.97 2acwA1 TYR 203 HD2 -0.20 -0.03 -0.12 -0.04 7.15 6.76 2acwA1 TYR 203 HE2 -0.02 0.24 -0.01 -0.04 6.85 7.02 2acwA1 LYS 204 H 0.13 0.72 0.29 -0.55 8.42 9.01 2acwA1 LYS 204 HA 0.04 0.04 0.38 -0.75 4.32 4.03 2acwA1 LYS 204 HB2 0.08 -0.04 0.10 -0.04 1.87 1.97 2acwA1 LYS 204 HB3 0.04 -0.01 0.02 -0.04 1.79 1.80 2acwA1 LYS 204 HG2 0.14 0.05 0.03 -0.04 1.46 1.64 2acwA1 LYS 204 HG3 0.12 -0.05 -0.03 -0.04 1.46 1.47 2acwA1 LYS 204 HD2 0.07 0.02 0.03 -0.04 1.69 1.76 2acwA1 LYS 204 HD3 0.12 0.01 -0.00 -0.04 1.68 1.77 2acwA1 LYS 204 HE2 0.10 -0.01 0.00 -0.04 2.99 3.04 2acwA1 LYS 204 HE3 0.09 -0.02 -0.00 -0.04 2.99 3.02 2acwA1 LEU 205 H -0.01 0.62 -0.28 -0.55 8.37 8.15 2acwA1 LEU 205 HA -0.05 0.08 0.53 -0.75 4.35 4.15 2acwA1 LEU 205 HB2 -0.03 -0.02 -0.01 -0.04 1.64 1.54 2acwA1 LEU 205 HB3 -0.15 0.03 -0.07 -0.04 1.64 1.40 2acwA1 LEU 205 HG 0.00 0.01 -0.04 -0.04 1.64 1.57 2acwA1 LEU 205 HD13 -0.18 -0.05 -0.13 -0.04 0.93 0.53 2acwA1 LEU 205 HD23 -0.10 0.05 -0.02 -0.04 0.89 0.78 2acwA1 ALA 206 H -0.30 0.27 -0.19 -0.55 8.40 7.63 2acwA1 ALA 206 HA -1.82 -0.07 0.33 -0.75 4.34 2.03 2acwA1 ALA 206 HB3 -0.60 0.03 0.17 -0.04 1.41 0.97 2acwA1 GLU 207 H -0.37 0.76 -0.23 -0.55 8.60 8.22 2acwA1 GLU 207 HA -0.29 0.00 0.32 -0.75 4.29 3.57 2acwA1 GLU 207 HB2 -0.32 0.12 0.04 -0.04 2.09 1.88 2acwA1 GLU 207 HB3 -0.12 0.06 -0.03 -0.04 1.99 1.86 2acwA1 GLU 207 HG2 -0.07 0.00 -0.08 -0.04 2.34 2.15 2acwA1 GLU 207 HG3 -0.14 -0.02 0.02 -0.04 2.34 2.16 2acwA1 ARG 208 H -0.11 0.41 -0.53 -0.55 8.46 7.67 2acwA1 ARG 208 HA 0.01 0.11 0.58 -0.75 4.34 4.28 2acwA1 ARG 208 HB2 0.07 0.07 0.02 -0.04 1.90 2.01 2acwA1 ARG 208 HB3 0.05 -0.04 0.08 -0.04 1.80 1.85 2acwA1 ARG 208 HG2 -0.02 0.24 0.04 -0.04 1.67 1.89 2acwA1 ARG 208 HG3 0.01 -0.05 -0.06 -0.04 1.67 1.52 2acwA1 ARG 208 HD2 -0.01 -0.00 -0.28 -0.04 3.22 2.89 2acwA1 ARG 208 HD3 -0.00 -0.03 -0.06 -0.04 3.22 3.09 2acwA1 PHE 209 H 0.04 0.63 -0.16 -0.55 8.34 8.29 2acwA1 PHE 209 HA -0.02 -0.05 0.32 -0.75 4.62 4.11 2acwA1 PHE 209 HB2 -0.09 0.20 0.13 -0.04 3.15 3.35 2acwA1 PHE 209 HB3 -0.07 -0.02 -0.03 -0.04 3.06 2.89 2acwA1 PHE 209 HD2 -0.08 0.03 -0.06 -0.04 7.28 7.13 2acwA1 PHE 209 HE2 -0.03 -0.02 -0.07 -0.04 7.38 7.22 2acwA1 PHE 209 HZ 0.02 -0.15 -0.07 -0.04 7.32 7.07 2acwA1 ARG 210 H 0.07 0.22 -0.32 -0.55 8.46 7.88 2acwA1 ARG 210 HA 0.04 0.14 0.54 -0.75 4.34 4.32 2acwA1 ARG 210 HB2 0.01 0.03 0.04 -0.04 1.90 1.93 2acwA1 ARG 210 HB3 0.02 0.08 0.15 -0.04 1.80 2.00 2acwA1 ARG 210 HG2 0.03 0.01 -0.05 -0.04 1.67 1.62 2acwA1 ARG 210 HG3 0.02 -0.05 -0.01 -0.04 1.67 1.59 2acwA1 ARG 210 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.16 2acwA1 ARG 210 HD3 0.01 0.02 -0.09 -0.04 3.22 3.12 2acwA1 ASP 211 H 0.05 0.53 -0.48 -0.55 8.40 7.96 2acwA1 ASP 211 HA 0.01 0.16 0.72 -0.75 4.63 4.77 2acwA1 ASP 211 HB2 0.03 0.10 0.12 -0.04 2.71 2.91 2acwA1 ASP 211 HB3 0.01 -0.07 0.17 -0.04 2.70 2.77 2acwA1 THR 212 H 0.01 0.25 -0.26 -0.55 8.28 7.73 2acwA1 THR 212 HA -0.06 0.12 0.92 -0.75 4.39 4.62 2acwA1 THR 212 HB -0.05 -0.02 0.18 -0.04 4.32 4.38 2acwA1 THR 212 HG23 0.00 -0.04 -0.11 -0.04 1.22 1.04 2acwA1 LYS 213 H -0.29 0.57 0.36 -0.55 8.42 8.50 2acwA1 LYS 213 HA -0.11 0.09 0.47 -0.75 4.32 4.02 2acwA1 LYS 213 HB2 -0.35 -0.04 0.11 -0.04 1.87 1.55 2acwA1 LYS 213 HB3 -1.16 -0.03 0.01 -0.04 1.79 0.57 2acwA1 LYS 213 HG2 -0.04 -0.04 -0.09 -0.04 1.46 1.25 2acwA1 LYS 213 HG3 -0.06 -0.02 0.09 -0.04 1.46 1.43 2acwA1 LYS 213 HD2 -0.09 -0.00 0.03 -0.04 1.69 1.58 2acwA1 LYS 213 HD3 -0.02 0.01 -0.06 -0.04 1.68 1.57 2acwA1 LYS 213 HE2 0.15 -0.05 -0.05 -0.04 2.99 3.00 2acwA1 LYS 213 HE3 0.05 -0.08 0.02 -0.04 2.99 2.94 2acwA1 GLY 214 H -0.12 0.17 0.00 -0.55 8.43 7.94 2acwA1 GLY 214 HA2 0.17 0.17 0.37 -0.51 4.01 4.22 2acwA1 GLY 214 HA3 0.47 0.01 0.23 -0.51 4.01 4.21 2acwA1 ILE 215 H 0.18 0.93 0.21 -0.55 8.25 9.03 2acwA1 ILE 215 HA 0.04 0.14 1.02 -0.75 4.18 4.63 2acwA1 ILE 215 HB -0.03 0.11 0.08 -0.04 1.89 2.01 2acwA1 ILE 215 HG12 -0.15 -0.06 -0.03 -0.04 1.49 1.21 2acwA1 ILE 215 HG13 -0.02 0.05 -0.31 -0.04 1.21 0.89 2acwA1 ILE 215 HG23 -0.16 -0.07 -0.24 -0.04 0.93 0.42 2acwA1 ILE 215 HD13 -0.14 0.02 -0.09 -0.04 0.88 0.64 2acwA1 ILE 216 H 0.04 0.86 0.33 -0.55 8.25 8.93 2acwA1 ILE 216 HA 0.14 0.14 0.89 -0.75 4.18 4.60 2acwA1 ILE 216 HB -0.01 -0.07 0.13 -0.04 1.89 1.91 2acwA1 ILE 216 HG12 0.05 0.03 -0.15 -0.04 1.49 1.38 2acwA1 ILE 216 HG13 0.18 -0.06 -0.32 -0.04 1.21 0.97 2acwA1 ILE 216 HG23 -0.23 -0.00 -0.18 -0.04 0.93 0.48 2acwA1 ILE 216 HD13 0.07 0.01 -0.22 -0.04 0.88 0.70 2acwA1 VAL 217 H 0.01 0.65 0.28 -0.55 8.24 8.63 2acwA1 VAL 217 HA -0.23 0.23 1.02 -0.75 4.13 4.39 2acwA1 VAL 217 HB -0.03 -0.06 -0.06 -0.04 2.12 1.93 2acwA1 VAL 217 HG13 -0.11 -0.02 -0.25 -0.04 0.97 0.55 2acwA1 VAL 217 HG23 -0.11 0.03 -0.28 -0.04 0.95 0.54 2acwA1 ASN 218 H -0.16 0.58 0.18 -0.55 8.53 8.59 2acwA1 ASN 218 HA 0.11 0.10 0.59 -0.75 4.76 4.80 2acwA1 ASN 218 HB2 0.00 0.04 0.06 -0.04 2.88 2.95 2acwA1 ASN 218 HB3 0.20 0.05 0.18 -0.04 2.79 3.18 2acwA1 ASN 218 HD21 0.09 0.08 0.06 -0.04 7.03 7.22 2acwA1 ASN 218 HD22 0.18 -0.01 0.06 -0.04 7.74 7.93 2acwA1 THR 219 H 0.15 0.51 0.21 -0.55 8.28 8.61 2acwA1 THR 219 HA 0.37 0.14 0.51 -0.75 4.39 4.65 2acwA1 THR 219 HB 0.16 0.01 -0.28 -0.04 4.32 4.17 2acwA1 THR 219 HG23 0.03 0.01 -0.32 -0.04 1.22 0.90 2acwA1 PHE 220 H -0.18 0.18 0.11 -0.55 8.34 7.91 2acwA1 PHE 220 HA 0.06 0.28 0.85 -0.75 4.62 5.05 2acwA1 PHE 220 HB2 0.04 -0.09 0.11 -0.04 3.15 3.16 2acwA1 PHE 220 HB3 0.06 0.50 -0.13 -0.04 3.06 3.44 2acwA1 PHE 220 HD2 0.02 -0.13 -0.20 -0.04 7.28 6.92 2acwA1 PHE 220 HE2 -0.09 0.05 -0.15 -0.04 7.38 7.15 2acwA1 PHE 220 HZ -0.15 0.12 -0.06 -0.04 7.32 7.19 2acwA1 SER 221 H 0.17 0.29 0.12 -0.55 8.46 8.50 2acwA1 SER 221 HA 0.02 0.02 0.40 -0.75 4.49 4.18 2acwA1 SER 221 HB2 0.07 0.10 0.14 -0.04 3.95 4.22 2acwA1 SER 221 HB3 0.10 -0.00 0.18 -0.04 3.93 4.17 2acwA1 ASP 222 H 0.23 0.15 -0.11 -0.55 8.40 8.12 2acwA1 ASP 222 HA 0.05 0.10 0.39 -0.75 4.63 4.41 2acwA1 ASP 222 HB2 0.44 -0.01 -0.01 -0.04 2.71 3.09 2acwA1 ASP 222 HB3 0.16 0.09 0.03 -0.04 2.70 2.94 2acwA1 LEU 223 H -0.52 0.21 -0.62 -0.55 8.37 6.88 2acwA1 LEU 223 HA -0.42 0.29 0.89 -0.75 4.35 4.35 2acwA1 LEU 223 HB2 -2.03 0.02 -0.00 -0.04 1.64 -0.41 2acwA1 LEU 223 HB3 -0.98 -0.03 0.15 -0.04 1.64 0.74 2acwA1 LEU 223 HG -0.60 -0.05 -0.17 -0.04 1.64 0.78 2acwA1 LEU 223 HD13 -1.50 0.04 0.04 -0.04 0.93 -0.54 2acwA1 LEU 223 HD23 -0.45 -0.02 -0.01 -0.04 0.89 0.37 2acwA1 GLU 224 H -0.18 0.29 0.09 -0.55 8.60 8.25 2acwA1 GLU 224 HA 0.09 0.28 1.00 -0.75 4.29 4.90 2acwA1 GLU 224 HB2 -0.01 0.01 0.06 -0.04 2.09 2.10 2acwA1 GLU 224 HB3 0.06 -0.01 0.15 -0.04 1.99 2.15 2acwA1 GLU 224 HG2 0.26 0.19 -0.28 -0.04 2.34 2.48 2acwA1 GLU 224 HG3 -0.09 -0.00 -0.16 -0.04 2.34 2.05 2acwA1 GLN 225 H -0.01 0.60 0.09 -0.55 8.47 8.60 2acwA1 GLN 225 HA 0.02 0.02 0.45 -0.75 4.36 4.10 2acwA1 GLN 225 HB2 0.02 0.12 0.20 -0.04 2.15 2.46 2acwA1 GLN 225 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 2acwA1 GLN 225 HG2 0.04 0.05 0.00 -0.04 2.40 2.45 2acwA1 GLN 225 HG3 0.04 -0.01 -0.05 -0.04 2.39 2.32 2acwA1 GLN 225 HE21 0.06 0.07 0.03 -0.04 6.97 7.09 2acwA1 GLN 225 HE22 0.06 -0.01 0.05 -0.04 7.69 7.75 2acwA1 SER 226 H 0.04 0.16 -0.18 -0.55 8.46 7.93 2acwA1 SER 226 HA 0.03 0.09 0.34 -0.75 4.49 4.20 2acwA1 SER 226 HB2 0.03 0.06 0.01 -0.04 3.95 4.01 2acwA1 SER 226 HB3 0.04 0.04 0.06 -0.04 3.93 4.04 2acwA1 SER 227 H 0.04 0.01 -0.34 -0.55 8.46 7.62 2acwA1 SER 227 HA -0.01 0.16 0.46 -0.75 4.49 4.35 2acwA1 SER 227 HB2 0.01 0.03 0.14 -0.04 3.95 4.09 2acwA1 SER 227 HB3 -0.03 0.02 0.00 -0.04 3.93 3.89 2acwA1 ILE 228 H -0.01 0.47 -0.08 -0.55 8.25 8.08 2acwA1 ILE 228 HA -0.13 0.02 0.37 -0.75 4.18 3.69 2acwA1 ILE 228 HB 0.03 0.07 0.17 -0.04 1.89 2.12 2acwA1 ILE 228 HG12 -0.06 -0.05 -0.02 -0.04 1.49 1.31 2acwA1 ILE 228 HG13 -0.02 0.20 0.06 -0.04 1.21 1.41 2acwA1 ILE 228 HG23 0.01 0.01 -0.07 -0.04 0.93 0.85 2acwA1 ILE 228 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.71 2acwA1 ASP 229 H 0.04 0.70 0.03 -0.55 8.40 8.63 2acwA1 ASP 229 HA 0.19 0.01 0.36 -0.75 4.63 4.44 2acwA1 ASP 229 HB2 0.05 0.08 0.11 -0.04 2.71 2.90 2acwA1 ASP 229 HB3 0.06 -0.02 0.03 -0.04 2.70 2.73 2acwA1 ALA 230 H 0.01 0.47 -0.38 -0.55 8.40 7.96 2acwA1 ALA 230 HA 0.03 -0.00 0.40 -0.75 4.34 4.02 2acwA1 ALA 230 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 2acwA1 LEU 231 H -0.11 0.50 -0.19 -0.55 8.37 8.02 2acwA1 LEU 231 HA -0.10 0.02 0.43 -0.75 4.35 3.94 2acwA1 LEU 231 HB2 -0.37 0.16 0.18 -0.04 1.64 1.56 2acwA1 LEU 231 HB3 -0.34 0.00 -0.02 -0.04 1.64 1.24 2acwA1 LEU 231 HG -0.15 0.03 -0.01 -0.04 1.64 1.47 2acwA1 LEU 231 HD13 -0.20 -0.03 -0.07 -0.04 0.93 0.59 2acwA1 LEU 231 HD23 -0.16 -0.01 -0.08 -0.04 0.89 0.60 2acwA1 TYR 232 H -0.04 0.35 -0.17 -0.55 8.29 7.87 2acwA1 TYR 232 HA 0.01 0.23 0.61 -0.75 4.56 4.65 2acwA1 TYR 232 HB2 -0.00 0.05 0.12 -0.04 3.06 3.19 2acwA1 TYR 232 HB3 -0.00 -0.01 -0.03 -0.04 2.98 2.90 2acwA1 TYR 232 HD2 -0.02 0.03 -0.03 -0.04 7.15 7.09 2acwA1 TYR 232 HE2 -0.05 0.12 -0.15 -0.04 6.85 6.73 2acwA1 ASP 233 H 0.12 0.43 -0.01 -0.55 8.40 8.39 2acwA1 ASP 233 HA 0.07 0.01 0.29 -0.75 4.63 4.24 2acwA1 ASP 233 HB2 0.06 0.05 0.08 -0.04 2.71 2.86 2acwA1 ASP 233 HB3 0.04 -0.04 0.02 -0.04 2.70 2.67 2acwA1 HIS 234 H 0.13 0.11 -0.84 -0.55 8.41 7.26 2acwA1 HIS 234 HA 0.00 0.11 0.77 -0.75 4.63 4.76 2acwA1 HIS 234 HB2 -0.02 0.01 0.03 -0.04 3.26 3.24 2acwA1 HIS 234 HB3 -0.03 0.05 0.08 -0.04 3.20 3.25 2acwA1 HIS 234 HD2 -0.01 -0.05 -0.01 -0.04 6.97 6.85 2acwA1 HIS 234 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.64 2acwA1 ASP 235 H 0.12 0.46 0.02 -0.55 8.40 8.45 2acwA1 ASP 235 HA 0.11 0.14 0.98 -0.75 4.63 5.10 2acwA1 ASP 235 HB2 0.09 0.01 0.01 -0.04 2.71 2.78 2acwA1 ASP 235 HB3 0.03 -0.01 0.24 -0.04 2.70 2.92 2acwA1 GLU 236 H 0.05 0.19 0.04 -0.55 8.60 8.33 2acwA1 GLU 236 HA 0.09 0.18 0.49 -0.75 4.29 4.29 2acwA1 GLU 236 HB2 0.03 -0.04 0.11 -0.04 2.09 2.15 2acwA1 GLU 236 HB3 0.03 -0.01 0.21 -0.04 1.99 2.18 2acwA1 GLU 236 HG2 0.02 -0.06 0.01 -0.04 2.34 2.27 2acwA1 GLU 236 HG3 0.04 0.04 -0.03 -0.04 2.34 2.35 2acwA1 LYS 237 H 0.06 0.11 -0.79 -0.55 8.42 7.25 2acwA1 LYS 237 HA 0.04 0.22 0.81 -0.75 4.32 4.64 2acwA1 LYS 237 HB2 0.03 -0.09 -0.09 -0.04 1.87 1.69 2acwA1 LYS 237 HB3 0.02 0.03 0.03 -0.04 1.79 1.83 2acwA1 LYS 237 HG2 0.02 0.06 0.05 -0.04 1.46 1.56 2acwA1 LYS 237 HG3 0.02 -0.03 -0.22 -0.04 1.46 1.19 2acwA1 LYS 237 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 2acwA1 LYS 237 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.57 2acwA1 LYS 237 HE2 0.01 0.04 0.02 -0.04 2.99 3.03 2acwA1 LYS 237 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 2acwA1 ILE 238 H 0.08 0.25 0.09 -0.55 8.25 8.12 2acwA1 ILE 238 HA 0.02 0.05 0.49 -0.75 4.18 3.99 2acwA1 ILE 238 HB -0.00 0.01 0.11 -0.04 1.89 1.96 2acwA1 ILE 238 HG12 -0.04 -0.04 0.02 -0.04 1.49 1.40 2acwA1 ILE 238 HG13 -0.00 -0.05 0.15 -0.04 1.21 1.26 2acwA1 ILE 238 HG23 -0.10 0.05 -0.14 -0.04 0.93 0.70 2acwA1 ILE 238 HD13 -0.14 0.05 0.03 -0.04 0.88 0.78 2acwA1 PRO 239 HA 0.07 0.10 0.37 -0.51 4.44 4.47 2acwA1 PRO 239 HB2 0.06 -0.02 -0.17 -0.04 2.28 2.10 2acwA1 PRO 239 HB3 0.03 0.20 0.06 -0.04 2.02 2.26 2acwA1 PRO 239 HG2 0.02 -0.12 -0.09 -0.04 2.03 1.79 2acwA1 PRO 239 HG3 0.02 0.10 0.03 -0.04 2.03 2.13 2acwA1 PRO 239 HD2 0.02 -0.09 0.17 -0.04 3.68 3.74 2acwA1 PRO 239 HD3 0.03 0.27 0.28 -0.04 3.65 4.19 2acwA1 PRO 240 HA 0.08 0.00 0.40 -0.51 4.44 4.41 2acwA1 PRO 240 HB2 -0.09 -0.03 0.01 -0.04 2.28 2.12 2acwA1 PRO 240 HB3 -0.23 -0.01 0.07 -0.04 2.02 1.81 2acwA1 PRO 240 HG2 0.08 0.09 0.11 -0.04 2.03 2.27 2acwA1 PRO 240 HG3 -0.01 0.01 0.10 -0.04 2.03 2.09 2acwA1 PRO 240 HD2 0.10 0.30 0.26 -0.04 3.68 4.30 2acwA1 PRO 240 HD3 0.05 0.14 0.23 -0.04 3.65 4.03 2acwA1 ILE 241 H 0.04 0.15 0.19 -0.55 8.25 8.07 2acwA1 ILE 241 HA -0.00 0.43 1.06 -0.75 4.18 4.92 2acwA1 ILE 241 HB 0.02 -0.07 0.08 -0.04 1.89 1.87 2acwA1 ILE 241 HG12 -0.08 0.03 -0.11 -0.04 1.49 1.28 2acwA1 ILE 241 HG13 -0.02 0.17 -0.18 -0.04 1.21 1.15 2acwA1 ILE 241 HG23 -0.04 -0.05 -0.18 -0.04 0.93 0.63 2acwA1 ILE 241 HD13 -0.30 -0.03 -0.06 -0.04 0.88 0.45 2acwA1 TYR 242 H 0.18 0.66 0.33 -0.55 8.29 8.91 2acwA1 TYR 242 HA 0.07 0.17 0.93 -0.75 4.56 4.97 2acwA1 TYR 242 HB2 0.07 -0.08 0.07 -0.04 3.06 3.07 2acwA1 TYR 242 HB3 0.08 0.05 -0.13 -0.04 2.98 2.94 2acwA1 TYR 242 HD2 0.09 0.04 -0.23 -0.04 7.15 7.01 2acwA1 TYR 242 HE2 0.12 0.03 -0.21 -0.04 6.85 6.76 2acwA1 ALA 243 H 0.11 0.22 0.08 -0.55 8.40 8.26 2acwA1 ALA 243 HA 0.09 0.08 0.70 -0.75 4.34 4.45 2acwA1 ALA 243 HB3 0.09 -0.02 -0.06 -0.04 1.41 1.38 2acwA1 VAL 244 H 0.13 0.36 0.33 -0.55 8.24 8.51 2acwA1 VAL 244 HA 0.14 0.20 0.99 -0.75 4.13 4.71 2acwA1 VAL 244 HB 0.24 0.03 0.10 -0.04 2.12 2.45 2acwA1 VAL 244 HG13 0.21 0.01 -0.42 -0.04 0.97 0.72 2acwA1 VAL 244 HG23 0.18 0.00 -0.17 -0.04 0.95 0.93 2acwA1 GLY 245 H 0.18 0.53 0.22 -0.55 8.43 8.81 2acwA1 GLY 245 HA2 0.12 0.24 0.37 -0.51 4.01 4.23 2acwA1 GLY 245 HA3 0.18 -0.18 0.11 -0.51 4.01 3.61 2acwA1 PRO 246 HA 0.07 -0.08 0.19 -0.51 4.44 4.12 2acwA1 PRO 246 HB2 -0.19 0.05 -0.11 -0.04 2.28 1.99 2acwA1 PRO 246 HB3 -0.05 -0.03 -0.06 -0.04 2.02 1.84 2acwA1 PRO 246 HG2 0.10 0.16 0.03 -0.04 2.03 2.27 2acwA1 PRO 246 HG3 -0.13 -0.09 -0.00 -0.04 2.03 1.78 2acwA1 PRO 246 HD2 0.05 0.14 0.11 -0.04 3.68 3.94 2acwA1 PRO 246 HD3 -0.22 0.13 0.54 -0.04 3.65 4.06 2acwA1 LEU 247 H 0.04 0.11 -0.03 -0.55 8.37 7.95 2acwA1 LEU 247 HA -0.01 0.29 0.75 -0.75 4.35 4.64 2acwA1 LEU 247 HB2 0.18 -0.12 0.13 -0.04 1.64 1.78 2acwA1 LEU 247 HB3 0.15 -0.01 -0.06 -0.04 1.64 1.69 2acwA1 LEU 247 HG 0.18 -0.06 -0.26 -0.04 1.64 1.47 2acwA1 LEU 247 HD13 0.37 -0.00 -0.15 -0.04 0.93 1.11 2acwA1 LEU 247 HD23 0.18 0.07 -0.13 -0.04 0.89 0.97 2acwA1 LEU 248 H -0.23 0.38 -0.06 -0.55 8.37 7.91 2acwA1 LEU 248 HA -0.08 0.09 0.88 -0.75 4.35 4.49 2acwA1 LEU 248 HB2 -0.52 0.09 -0.16 -0.04 1.64 1.01 2acwA1 LEU 248 HB3 -0.23 -0.04 -0.17 -0.04 1.64 1.16 2acwA1 LEU 248 HG -0.39 -0.04 -0.45 -0.04 1.64 0.72 2acwA1 LEU 248 HD13 -0.77 0.06 -0.17 -0.04 0.93 0.01 2acwA1 LEU 248 HD23 -0.15 -0.00 -0.31 -0.04 0.89 0.39 2acwA1 ASP 249 H -0.00 0.12 -0.02 -0.55 8.40 7.95 2acwA1 ASP 249 HA -0.01 0.22 0.68 -0.75 4.63 4.76 2acwA1 ASP 249 HB2 0.08 0.07 0.03 -0.04 2.71 2.86 2acwA1 ASP 249 HB3 0.11 -0.08 0.18 -0.04 2.70 2.87 2acwA1 LEU 250 H -0.07 0.36 -0.08 -0.55 8.37 8.03 2acwA1 LEU 250 HA 0.03 0.08 0.37 -0.75 4.35 4.07 2acwA1 LEU 250 HB2 -0.03 0.04 -0.02 -0.04 1.64 1.58 2acwA1 LEU 250 HB3 0.08 0.09 0.01 -0.04 1.64 1.78 2acwA1 LEU 250 HG -0.37 -0.05 -0.19 -0.04 1.64 0.99 2acwA1 LEU 250 HD13 -0.29 0.04 -0.06 -0.04 0.93 0.58 2acwA1 LEU 250 HD23 -0.34 0.01 -0.15 -0.04 0.89 0.37 2acwA1 LYS 251 H 0.03 -0.06 -0.33 -0.55 8.42 7.50 2acwA1 LYS 251 HA 0.06 0.22 0.69 -0.75 4.32 4.53 2acwA1 LYS 251 HB2 0.03 -0.13 0.01 -0.04 1.87 1.74 2acwA1 LYS 251 HB3 0.04 0.10 -0.05 -0.04 1.79 1.84 2acwA1 LYS 251 HG2 0.02 -0.08 -0.08 -0.04 1.46 1.28 2acwA1 LYS 251 HG3 0.01 0.06 -0.04 -0.04 1.46 1.45 2acwA1 LYS 251 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 2acwA1 LYS 251 HD3 0.04 0.06 -0.10 -0.04 1.68 1.64 2acwA1 LYS 251 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 2acwA1 LYS 251 HE3 0.02 0.02 -0.04 -0.04 2.99 2.94 2acwA1 GLY 252 H 0.08 -0.09 -0.18 -0.55 8.43 7.70 2acwA1 GLY 252 HA2 0.18 -0.12 0.33 -0.51 4.01 3.90 2acwA1 GLY 252 HA3 0.15 0.13 0.54 -0.51 4.01 4.32 2acwA1 GLN 253 H 0.31 0.00 0.12 -0.55 8.47 8.36 2acwA1 GLN 253 HA 0.11 0.29 0.81 -0.75 4.36 4.81 2acwA1 GLN 253 HB2 0.59 -0.13 0.08 -0.04 2.15 2.65 2acwA1 GLN 253 HB3 0.14 0.13 0.09 -0.04 2.02 2.34 2acwA1 GLN 253 HG2 0.10 -0.19 -0.06 -0.04 2.40 2.21 2acwA1 GLN 253 HG3 -0.36 0.01 -0.02 -0.04 2.39 1.98 2acwA1 GLN 253 HE21 -0.03 0.16 -0.19 -0.04 6.97 6.87 2acwA1 GLN 253 HE22 -0.04 -0.13 -0.12 -0.04 7.69 7.36 2acwA1 PRO 254 HA 0.08 0.09 0.34 -0.51 4.44 4.44 2acwA1 PRO 254 HB2 -0.00 -0.01 -0.08 -0.04 2.28 2.15 2acwA1 PRO 254 HB3 0.00 0.01 0.05 -0.04 2.02 2.05 2acwA1 PRO 254 HG2 0.01 0.07 0.03 -0.04 2.03 2.09 2acwA1 PRO 254 HG3 0.02 0.09 0.03 -0.04 2.03 2.13 2acwA1 PRO 254 HD2 0.05 0.11 0.14 -0.04 3.68 3.94 2acwA1 PRO 254 HD3 0.06 0.24 0.24 -0.04 3.65 4.14 2acwA1 ASN 255 H -0.04 0.35 0.08 -0.55 8.53 8.37 2acwA1 ASN 255 HA -0.25 0.10 0.45 -0.75 4.76 4.30 2acwA1 ASN 255 HB2 -0.55 0.22 -0.14 -0.04 2.88 2.37 2acwA1 ASN 255 HB3 -0.62 -0.03 -0.06 -0.04 2.79 2.04 2acwA1 ASN 255 HD21 -0.52 -0.02 0.04 -0.04 7.03 6.49 2acwA1 ASN 255 HD22 -0.50 0.08 0.12 -0.04 7.74 7.39 2acwA1 PRO 256 HA -0.06 0.09 0.34 -0.51 4.44 4.29 2acwA1 PRO 256 HB2 -0.11 0.02 0.02 -0.04 2.28 2.17 2acwA1 PRO 256 HB3 -0.06 0.07 0.07 -0.04 2.02 2.06 2acwA1 PRO 256 HG2 -0.11 0.07 0.06 -0.04 2.03 2.01 2acwA1 PRO 256 HG3 -0.08 0.08 0.06 -0.04 2.03 2.04 2acwA1 PRO 256 HD2 -0.24 0.08 0.16 -0.04 3.68 3.63 2acwA1 PRO 256 HD3 -0.17 0.15 0.12 -0.04 3.65 3.71 2acwA1 LYS 257 H -0.20 0.05 -0.47 -0.55 8.42 7.23 2acwA1 LYS 257 HA -0.02 0.09 0.36 -0.75 4.32 4.00 2acwA1 LYS 257 HB2 -0.17 -0.00 -0.04 -0.04 1.87 1.62 2acwA1 LYS 257 HB3 0.07 -0.02 0.11 -0.04 1.79 1.91 2acwA1 LYS 257 HG2 -0.06 0.05 -0.00 -0.04 1.46 1.41 2acwA1 LYS 257 HG3 -0.20 -0.08 -0.00 -0.04 1.46 1.14 2acwA1 LYS 257 HD2 -0.36 -0.03 -0.00 -0.04 1.69 1.26 2acwA1 LYS 257 HD3 -0.00 0.04 -0.01 -0.04 1.68 1.66 2acwA1 LYS 257 HE2 -0.10 0.03 0.02 -0.04 2.99 2.90 2acwA1 LYS 257 HE3 -0.08 0.04 0.00 -0.04 2.99 2.91 2acwA1 LEU 258 H -0.01 0.51 -0.69 -0.55 8.37 7.63 2acwA1 LEU 258 HA 0.10 0.02 0.65 -0.75 4.35 4.36 2acwA1 LEU 258 HB2 0.32 0.01 -0.23 -0.04 1.64 1.71 2acwA1 LEU 258 HB3 0.26 -0.02 -0.03 -0.04 1.64 1.82 2acwA1 LEU 258 HG 0.19 0.06 -0.27 -0.04 1.64 1.58 2acwA1 LEU 258 HD13 0.12 0.02 -0.07 -0.04 0.93 0.96 2acwA1 LEU 258 HD23 0.26 -0.00 -0.22 -0.04 0.89 0.89 2acwA1 ASP 259 H 0.05 0.08 0.10 -0.55 8.40 8.09 2acwA1 ASP 259 HA 0.02 0.21 0.63 -0.75 4.63 4.74 2acwA1 ASP 259 HB2 0.01 -0.07 0.18 -0.04 2.71 2.79 2acwA1 ASP 259 HB3 0.01 0.13 0.12 -0.04 2.70 2.92 2acwA1 GLN 260 H 0.01 0.19 0.15 -0.55 8.47 8.27 2acwA1 GLN 260 HA 0.01 0.13 0.32 -0.75 4.36 4.06 2acwA1 GLN 260 HB2 -0.02 0.03 0.15 -0.04 2.15 2.27 2acwA1 GLN 260 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 2acwA1 GLN 260 HG2 -0.03 0.05 -0.01 -0.04 2.40 2.37 2acwA1 GLN 260 HG3 -0.01 0.01 -0.06 -0.04 2.39 2.29 2acwA1 GLN 260 HE21 -0.40 0.06 -0.04 -0.04 6.97 6.56 2acwA1 GLN 260 HE22 -0.17 -0.01 -0.02 -0.04 7.69 7.44 2acwA1 ALA 261 H 0.03 0.07 -0.12 -0.55 8.40 7.84 2acwA1 ALA 261 HA 0.03 0.14 0.39 -0.75 4.34 4.14 2acwA1 ALA 261 HB3 0.02 0.01 0.08 -0.04 1.41 1.47 2acwA1 GLN 262 H 0.04 0.04 -0.14 -0.55 8.47 7.86 2acwA1 GLN 262 HA 0.02 0.06 0.37 -0.75 4.36 4.05 2acwA1 GLN 262 HB2 0.05 -0.10 0.15 -0.04 2.15 2.21 2acwA1 GLN 262 HB3 0.06 0.08 0.00 -0.04 2.02 2.13 2acwA1 GLN 262 HG2 0.01 0.00 0.08 -0.04 2.40 2.45 2acwA1 GLN 262 HG3 0.03 -0.01 0.10 -0.04 2.39 2.47 2acwA1 GLN 262 HE21 0.01 -0.05 0.18 -0.04 6.97 7.07 2acwA1 GLN 262 HE22 0.03 0.00 0.15 -0.04 7.69 7.83 2acwA1 HIS 263 H 0.16 0.62 -0.17 -0.55 8.41 8.48 2acwA1 HIS 263 HA 0.04 -0.03 0.30 -0.75 4.63 4.18 2acwA1 HIS 263 HB2 0.06 -0.02 -0.06 -0.04 3.26 3.20 2acwA1 HIS 263 HB3 0.03 0.04 0.05 -0.04 3.20 3.28 2acwA1 HIS 263 HD2 0.06 -0.04 -0.07 -0.04 6.97 6.87 2acwA1 HIS 263 HE1 0.02 0.03 -0.07 -0.04 7.75 7.68 2acwA1 ASP 264 H 0.16 0.57 -0.36 -0.55 8.40 8.23 2acwA1 ASP 264 HA 0.19 0.02 0.51 -0.75 4.63 4.60 2acwA1 ASP 264 HB2 0.08 0.10 0.28 -0.04 2.71 3.13 2acwA1 ASP 264 HB3 0.07 -0.06 0.01 -0.04 2.70 2.68 2acwA1 LEU 265 H 0.05 0.70 0.16 -0.55 8.37 8.73 2acwA1 LEU 265 HA 0.05 0.02 0.38 -0.75 4.35 4.04 2acwA1 LEU 265 HB2 0.01 -0.03 0.08 -0.04 1.64 1.66 2acwA1 LEU 265 HB3 -0.01 -0.00 0.11 -0.04 1.64 1.70 2acwA1 LEU 265 HG -0.02 0.02 -0.16 -0.04 1.64 1.43 2acwA1 LEU 265 HD13 0.03 0.00 0.02 -0.04 0.93 0.95 2acwA1 LEU 265 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.76 2acwA1 ILE 266 H -0.00 0.67 -0.14 -0.55 8.25 8.23 2acwA1 ILE 266 HA 0.03 0.01 0.31 -0.75 4.18 3.77 2acwA1 ILE 266 HB -0.09 0.10 0.07 -0.04 1.89 1.92 2acwA1 ILE 266 HG12 -0.05 -0.05 -0.05 -0.04 1.49 1.30 2acwA1 ILE 266 HG13 -0.02 0.37 0.03 -0.04 1.21 1.55 2acwA1 ILE 266 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.66 2acwA1 ILE 266 HD13 -0.01 -0.05 -0.09 -0.04 0.88 0.69 2acwA1 LEU 267 H -0.05 0.41 -0.16 -0.55 8.37 8.03 2acwA1 LEU 267 HA 0.01 0.02 0.44 -0.75 4.35 4.07 2acwA1 LEU 267 HB2 -0.02 0.13 0.15 -0.04 1.64 1.86 2acwA1 LEU 267 HB3 0.04 -0.01 0.01 -0.04 1.64 1.64 2acwA1 LEU 267 HG -0.20 -0.08 -0.00 -0.04 1.64 1.31 2acwA1 LEU 267 HD13 -0.32 0.02 0.00 -0.04 0.93 0.60 2acwA1 LEU 267 HD23 -0.01 -0.02 -0.10 -0.04 0.89 0.72 2acwA1 LYS 268 H 0.07 0.56 -0.11 -0.55 8.42 8.38 2acwA1 LYS 268 HA 0.05 0.04 0.47 -0.75 4.32 4.12 2acwA1 LYS 268 HB2 0.07 0.03 0.10 -0.04 1.87 2.03 2acwA1 LYS 268 HB3 0.05 -0.03 0.02 -0.04 1.79 1.78 2acwA1 LYS 268 HG2 0.04 -0.03 0.01 -0.04 1.46 1.43 2acwA1 LYS 268 HG3 0.06 0.19 0.06 -0.04 1.46 1.73 2acwA1 LYS 268 HD2 0.04 -0.06 -0.07 -0.04 1.69 1.56 2acwA1 LYS 268 HD3 0.04 -0.04 -0.16 -0.04 1.68 1.48 2acwA1 LYS 268 HE2 0.03 0.03 -0.03 -0.04 2.99 2.97 2acwA1 LYS 268 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 2acwA1 TRP 269 H 0.21 0.58 -0.20 -0.55 7.97 8.01 2acwA1 TRP 269 HA -0.07 0.02 0.38 -0.75 4.62 4.20 2acwA1 TRP 269 HB2 -0.08 -0.02 0.09 -0.04 3.23 3.18 2acwA1 TRP 269 HB3 -0.10 0.13 0.18 -0.04 3.23 3.39 2acwA1 TRP 269 HD1 -0.10 -0.04 -0.02 -0.04 7.22 7.02 2acwA1 TRP 269 HE1 -0.16 0.15 -0.09 -0.04 10.20 10.06 2acwA1 TRP 269 HE3 -0.14 0.04 -0.11 -0.04 7.59 7.34 2acwA1 TRP 269 HZ2 -0.25 0.03 -0.59 -0.04 7.44 6.59 2acwA1 TRP 269 HZ3 -0.09 -0.08 -0.27 -0.04 7.13 6.64 2acwA1 TRP 269 HH2 -0.18 -0.03 -0.18 -0.04 7.19 6.76 2acwA1 LEU 270 H 0.09 0.52 -0.04 -0.55 8.37 8.39 2acwA1 LEU 270 HA -0.71 0.01 0.26 -0.75 4.35 3.16 2acwA1 LEU 270 HB2 -0.60 0.10 0.08 -0.04 1.64 1.18 2acwA1 LEU 270 HB3 -1.15 -0.07 -0.02 -0.04 1.64 0.36 2acwA1 LEU 270 HG 0.07 0.34 0.04 -0.04 1.64 2.05 2acwA1 LEU 270 HD13 -0.23 -0.03 -0.09 -0.04 0.93 0.55 2acwA1 LEU 270 HD23 0.03 -0.03 -0.13 -0.04 0.89 0.73 2acwA1 ASP 271 H 0.00 0.35 -0.52 -0.55 8.40 7.68 2acwA1 ASP 271 HA 0.20 -0.05 0.32 -0.75 4.63 4.35 2acwA1 ASP 271 HB2 0.02 0.28 0.16 -0.04 2.71 3.13 2acwA1 ASP 271 HB3 0.00 -0.08 -0.00 -0.04 2.70 2.58 2acwA1 GLU 272 H -0.21 0.45 -0.22 -0.55 8.60 8.07 2acwA1 GLU 272 HA -0.11 -0.01 0.49 -0.75 4.29 3.90 2acwA1 GLU 272 HB2 -0.31 0.13 0.09 -0.04 2.09 1.95 2acwA1 GLU 272 HB3 -0.15 -0.08 0.11 -0.04 1.99 1.83 2acwA1 GLU 272 HG2 -0.08 0.22 0.10 -0.04 2.34 2.54 2acwA1 GLU 272 HG3 -0.06 -0.10 0.03 -0.04 2.34 2.17 2acwA1 GLN 273 H -0.37 0.44 -0.40 -0.55 8.47 7.59 2acwA1 GLN 273 HA -0.27 0.09 0.62 -0.75 4.36 4.05 2acwA1 GLN 273 HB2 -0.40 0.04 0.07 -0.04 2.15 1.82 2acwA1 GLN 273 HB3 -0.34 -0.04 0.02 -0.04 2.02 1.62 2acwA1 GLN 273 HG2 -1.12 0.13 -0.03 -0.04 2.40 1.34 2acwA1 GLN 273 HG3 -1.23 -0.14 -0.12 -0.04 2.39 0.86 2acwA1 GLN 273 HE21 -0.62 0.04 -0.08 -0.04 6.97 6.26 2acwA1 GLN 273 HE22 -1.89 0.07 -0.14 -0.04 7.69 5.69 2acwA1 PRO 274 HA -0.05 0.00 0.41 -0.51 4.44 4.28 2acwA1 PRO 274 HB2 -0.04 0.05 -0.02 -0.04 2.28 2.23 2acwA1 PRO 274 HB3 -0.03 -0.02 0.11 -0.04 2.02 2.04 2acwA1 PRO 274 HG2 -0.04 0.02 0.09 -0.04 2.03 2.06 2acwA1 PRO 274 HG3 -0.06 0.03 0.11 -0.04 2.03 2.07 2acwA1 PRO 274 HD2 -0.12 0.05 0.18 -0.04 3.68 3.75 2acwA1 PRO 274 HD3 -0.14 0.20 0.27 -0.04 3.65 3.94 2acwA1 ASP 275 H -0.02 0.02 0.14 -0.55 8.40 7.99 2acwA1 ASP 275 HA -0.01 0.07 0.34 -0.75 4.63 4.28 2acwA1 ASP 275 HB2 -0.01 -0.09 0.16 -0.04 2.71 2.73 2acwA1 ASP 275 HB3 0.00 0.08 -0.01 -0.04 2.70 2.74 2acwA1 LYS 276 H 0.01 0.32 0.28 -0.55 8.42 8.47 2acwA1 LYS 276 HA 0.03 0.10 -0.25 -0.75 4.32 3.45 2acwA1 LYS 276 HB2 0.04 0.06 -0.03 -0.04 1.87 1.90 2acwA1 LYS 276 HB3 0.07 -0.03 0.20 -0.04 1.79 1.99 2acwA1 LYS 276 HG2 0.03 0.25 0.01 -0.04 1.46 1.71 2acwA1 LYS 276 HG3 0.03 -0.14 -0.19 -0.04 1.46 1.12 2acwA1 LYS 276 HD2 0.07 -0.10 0.03 -0.04 1.69 1.64 2acwA1 LYS 276 HD3 0.07 0.06 0.10 -0.04 1.68 1.87 2acwA1 LYS 276 HE2 0.03 -0.12 0.02 -0.04 2.99 2.88 2acwA1 LYS 276 HE3 0.04 -0.02 0.06 -0.04 2.99 3.03 2acwA1 SER 277 H -0.02 0.34 -0.08 -0.55 8.46 8.15 2acwA1 SER 277 HA 0.04 0.16 0.81 -0.75 4.49 4.74 2acwA1 SER 277 HB2 0.00 -0.11 0.08 -0.04 3.95 3.89 2acwA1 SER 277 HB3 -0.01 -0.00 -0.15 -0.04 3.93 3.72 2acwA1 VAL 278 H -0.01 0.52 0.12 -0.55 8.24 8.31 2acwA1 VAL 278 HA 0.10 0.22 0.56 -0.75 4.13 4.26 2acwA1 VAL 278 HB -0.04 -0.03 -0.31 -0.04 2.12 1.70 2acwA1 VAL 278 HG13 0.20 -0.04 -0.40 -0.04 0.97 0.70 2acwA1 VAL 278 HG23 -0.24 0.02 -0.15 -0.04 0.95 0.54 2acwA1 VAL 279 H 0.24 0.49 0.19 -0.55 8.24 8.62 2acwA1 VAL 279 HA 0.18 0.18 0.96 -0.75 4.13 4.69 2acwA1 VAL 279 HB 0.16 0.09 -0.12 -0.04 2.12 2.21 2acwA1 VAL 279 HG13 0.23 0.10 0.02 -0.04 0.97 1.27 2acwA1 VAL 279 HG23 0.15 -0.04 -0.30 -0.04 0.95 0.72 2acwA1 PHE 280 H 0.28 0.67 0.30 -0.55 8.34 9.04 2acwA1 PHE 280 HA 0.10 0.20 0.94 -0.75 4.62 5.11 2acwA1 PHE 280 HB2 -0.08 0.06 -0.04 -0.04 3.15 3.05 2acwA1 PHE 280 HB3 -0.18 0.02 0.11 -0.04 3.06 2.97 2acwA1 PHE 280 HD2 -0.51 0.08 -0.05 -0.04 7.28 6.76 2acwA1 PHE 280 HE2 -0.21 -0.07 -0.16 -0.04 7.38 6.89 2acwA1 PHE 280 HZ -0.20 -0.14 -0.17 -0.04 7.32 6.77 2acwA1 LEU 281 H -0.24 0.65 0.36 -0.55 8.37 8.59 2acwA1 LEU 281 HA -0.27 0.22 1.03 -0.75 4.35 4.57 2acwA1 LEU 281 HB2 -0.10 -0.06 0.24 -0.04 1.64 1.67 2acwA1 LEU 281 HB3 -0.28 -0.02 0.04 -0.04 1.64 1.35 2acwA1 LEU 281 HG -0.04 0.05 -0.28 -0.04 1.64 1.33 2acwA1 LEU 281 HD13 -0.02 0.03 -0.22 -0.04 0.93 0.68 2acwA1 LEU 281 HD23 -0.31 -0.01 -0.09 -0.04 0.89 0.45 2acwA1 CYS 282 H -0.58 0.64 0.26 -0.55 8.50 8.26 2acwA1 CYS 282 HA -0.41 0.19 0.78 -0.75 4.58 4.38 2acwA1 CYS 282 HB2 -1.13 0.08 -0.25 -0.04 2.97 1.62 2acwA1 CYS 282 HB3 -0.14 -0.11 0.02 -0.04 2.97 2.70 2acwA1 PHE 283 H -0.11 0.32 0.07 -0.55 8.34 8.07 2acwA1 PHE 283 HA -0.32 -0.01 1.06 -0.75 4.62 4.59 2acwA1 PHE 283 HB2 -0.22 0.11 0.18 -0.04 3.15 3.18 2acwA1 PHE 283 HB3 -0.22 -0.01 0.16 -0.04 3.06 2.95 2acwA1 PHE 283 HD2 -0.04 0.05 -0.07 -0.04 7.28 7.18 2acwA1 PHE 283 HE2 -0.04 0.05 -0.17 -0.04 7.38 7.18 2acwA1 PHE 283 HZ -0.31 0.03 -0.10 -0.04 7.32 6.90 2acwA1 GLY 284 H -0.47 0.13 -0.19 -0.55 8.43 7.34 2acwA1 GLY 284 HA2 -0.23 -0.04 0.34 -0.51 4.01 3.58 2acwA1 GLY 284 HA3 -0.25 0.07 0.50 -0.51 4.01 3.82 2acwA1 SER 285 H 0.18 0.06 0.19 -0.55 8.46 8.34 2acwA1 SER 285 HA 0.42 0.27 0.79 -0.75 4.49 5.22 2acwA1 SER 285 HB2 0.57 0.06 0.07 -0.04 3.95 4.61 2acwA1 SER 285 HB3 0.51 0.00 0.04 -0.04 3.93 4.45 2acwA1 MET 286 H 0.21 -0.01 0.10 -0.55 8.47 8.22 2acwA1 MET 286 HA 0.05 0.12 0.35 -0.75 4.52 4.29 2acwA1 MET 286 HB2 0.06 -0.02 0.05 -0.04 2.15 2.20 2acwA1 MET 286 HB3 -0.11 0.10 0.15 -0.04 2.03 2.14 2acwA1 MET 286 HG2 0.29 -0.18 0.14 -0.04 2.63 2.85 2acwA1 MET 286 HG3 0.18 0.00 0.07 -0.04 2.56 2.77 2acwA1 MET 286 HE3 0.01 0.01 0.03 -0.04 2.10 2.10 2acwA1 GLY 287 H 0.14 -0.01 -1.21 -0.55 8.43 6.80 2acwA1 GLY 287 HA2 0.09 0.04 0.16 -0.51 4.01 3.79 2acwA1 GLY 287 HA3 0.05 0.10 0.37 -0.51 4.01 4.02 2acwA1 VAL 288 H 0.04 -0.11 -0.57 -0.55 8.24 7.05 2acwA1 VAL 288 HA -0.06 0.07 0.38 -0.75 4.13 3.76 2acwA1 VAL 288 HB 0.17 -0.02 0.10 -0.04 2.12 2.33 2acwA1 VAL 288 HG13 -0.01 0.00 -0.17 -0.04 0.97 0.76 2acwA1 VAL 288 HG23 -0.34 -0.02 -0.03 -0.04 0.95 0.52 2acwA1 SER 289 H -0.06 0.16 0.30 -0.55 8.46 8.32 2acwA1 SER 289 HA -0.17 0.11 0.84 -0.75 4.49 4.51 2acwA1 SER 289 HB2 -0.02 0.09 0.08 -0.04 3.95 4.07 2acwA1 SER 289 HB3 -0.02 -0.00 0.10 -0.04 3.93 3.97 2acwA1 PHE 290 H -0.00 0.12 0.14 -0.55 8.34 8.05 2acwA1 PHE 290 HA -0.03 0.09 0.57 -0.75 4.62 4.49 2acwA1 PHE 290 HB2 -0.10 0.01 0.04 -0.04 3.15 3.06 2acwA1 PHE 290 HB3 -0.08 -0.03 -0.03 -0.04 3.06 2.88 2acwA1 PHE 290 HD2 -0.21 -0.02 -0.01 -0.04 7.28 6.99 2acwA1 PHE 290 HE2 -1.43 0.02 -0.07 -0.04 7.38 5.86 2acwA1 PHE 290 HZ -2.20 0.07 -0.08 -0.04 7.32 5.07 2acwA1 GLY 291 H 0.20 0.08 0.16 -0.55 8.43 8.32 2acwA1 GLY 291 HA2 0.04 0.21 0.51 -0.51 4.01 4.26 2acwA1 GLY 291 HA3 0.06 0.01 0.35 -0.51 4.01 3.91 2acwA1 PRO 292 HA -0.10 0.09 0.37 -0.51 4.44 4.30 2acwA1 PRO 292 HB2 -0.03 -0.02 0.13 -0.04 2.28 2.32 2acwA1 PRO 292 HB3 -0.05 0.12 0.11 -0.04 2.02 2.15 2acwA1 PRO 292 HG2 -0.02 0.08 0.11 -0.04 2.03 2.17 2acwA1 PRO 292 HG3 -0.03 0.06 0.14 -0.04 2.03 2.15 2acwA1 PRO 292 HD2 -0.00 0.08 0.20 -0.04 3.68 3.92 2acwA1 PRO 292 HD3 0.00 0.19 0.27 -0.04 3.65 4.07 2acwA1 SER 293 H -0.02 0.13 -0.10 -0.55 8.46 7.93 2acwA1 SER 293 HA -0.04 0.11 0.41 -0.75 4.49 4.21 2acwA1 SER 293 HB2 -0.02 0.04 -0.00 -0.04 3.95 3.93 2acwA1 SER 293 HB3 -0.02 0.06 0.09 -0.04 3.93 4.03 2acwA1 GLN 294 H -0.01 0.10 -0.22 -0.55 8.47 7.79 2acwA1 GLN 294 HA -0.06 0.06 0.42 -0.75 4.36 4.02 2acwA1 GLN 294 HB2 -0.00 -0.04 0.11 -0.04 2.15 2.18 2acwA1 GLN 294 HB3 -0.05 0.08 0.08 -0.04 2.02 2.09 2acwA1 GLN 294 HG2 -0.76 0.01 -0.02 -0.04 2.40 1.60 2acwA1 GLN 294 HG3 -0.52 0.03 -0.19 -0.04 2.39 1.67 2acwA1 GLN 294 HE21 -0.00 0.46 0.18 -0.04 6.97 7.57 2acwA1 GLN 294 HE22 -0.05 -0.09 0.11 -0.04 7.69 7.61 2acwA1 ILE 295 H -0.05 0.55 -0.23 -0.55 8.25 7.97 2acwA1 ILE 295 HA 0.11 0.02 0.34 -0.75 4.18 3.90 2acwA1 ILE 295 HB -0.21 0.18 0.07 -0.04 1.89 1.89 2acwA1 ILE 295 HG12 0.01 0.05 -0.29 -0.04 1.49 1.22 2acwA1 ILE 295 HG13 -0.14 0.00 -0.18 -0.04 1.21 0.85 2acwA1 ILE 295 HG23 -0.63 -0.01 -0.27 -0.04 0.93 -0.03 2acwA1 ILE 295 HD13 0.09 -0.02 -0.09 -0.04 0.88 0.82 2acwA1 ARG 296 H -0.11 0.64 -0.05 -0.55 8.46 8.39 2acwA1 ARG 296 HA -0.13 -0.01 0.39 -0.75 4.34 3.84 2acwA1 ARG 296 HB2 -0.07 0.06 0.12 -0.04 1.90 1.97 2acwA1 ARG 296 HB3 -0.08 -0.07 0.06 -0.04 1.80 1.67 2acwA1 ARG 296 HG2 -0.11 0.08 0.11 -0.04 1.67 1.71 2acwA1 ARG 296 HG3 -0.11 0.31 0.11 -0.04 1.67 1.93 2acwA1 ARG 296 HD2 -0.04 -0.08 -0.02 -0.04 3.22 3.03 2acwA1 ARG 296 HD3 -0.03 -0.07 -0.06 -0.04 3.22 3.02 2acwA1 GLU 297 H -0.08 0.48 -0.27 -0.55 8.60 8.19 2acwA1 GLU 297 HA -0.11 -0.05 0.48 -0.75 4.29 3.85 2acwA1 GLU 297 HB2 -0.07 0.18 0.17 -0.04 2.09 2.33 2acwA1 GLU 297 HB3 -0.09 -0.09 0.08 -0.04 1.99 1.85 2acwA1 GLU 297 HG2 -0.06 0.21 0.08 -0.04 2.34 2.53 2acwA1 GLU 297 HG3 -0.05 -0.04 -0.10 -0.04 2.34 2.11 2acwA1 ILE 298 H -0.08 0.56 -0.13 -0.55 8.25 8.04 2acwA1 ILE 298 HA -0.18 0.01 0.46 -0.75 4.18 3.72 2acwA1 ILE 298 HB -0.13 0.13 0.16 -0.04 1.89 2.01 2acwA1 ILE 298 HG12 0.01 -0.03 -0.02 -0.04 1.49 1.41 2acwA1 ILE 298 HG13 -0.14 0.16 0.07 -0.04 1.21 1.27 2acwA1 ILE 298 HG23 -1.12 -0.01 -0.15 -0.04 0.93 -0.39 2acwA1 ILE 298 HD13 -0.76 -0.03 -0.07 -0.04 0.88 -0.03 2acwA1 ALA 299 H 0.02 0.63 -0.07 -0.55 8.40 8.43 2acwA1 ALA 299 HA -0.08 0.03 0.31 -0.75 4.34 3.84 2acwA1 ALA 299 HB3 -0.68 0.01 0.07 -0.04 1.41 0.77 2acwA1 LEU 300 H -0.21 0.54 -0.16 -0.55 8.37 7.99 2acwA1 LEU 300 HA -0.21 0.06 0.52 -0.75 4.35 3.96 2acwA1 LEU 300 HB2 -0.19 0.03 0.12 -0.04 1.64 1.55 2acwA1 LEU 300 HB3 -0.23 0.00 0.15 -0.04 1.64 1.51 2acwA1 LEU 300 HG -0.91 -0.02 -0.10 -0.04 1.64 0.57 2acwA1 LEU 300 HD13 -0.16 0.01 0.02 -0.04 0.93 0.75 2acwA1 LEU 300 HD23 -0.24 -0.03 -0.02 -0.04 0.89 0.56 2acwA1 GLY 301 H -0.20 0.55 -0.11 -0.55 8.43 8.13 2acwA1 GLY 301 HA2 -0.15 -0.02 0.42 -0.51 4.01 3.76 2acwA1 GLY 301 HA3 -0.14 0.02 0.35 -0.51 4.01 3.73 2acwA1 LEU 302 H -0.19 0.58 -0.21 -0.55 8.37 8.01 2acwA1 LEU 302 HA -0.07 0.05 0.34 -0.75 4.35 3.91 2acwA1 LEU 302 HB2 -0.25 0.05 0.05 -0.04 1.64 1.44 2acwA1 LEU 302 HB3 -0.52 0.06 -0.11 -0.04 1.64 1.02 2acwA1 LEU 302 HG -0.43 0.01 -0.06 -0.04 1.64 1.11 2acwA1 LEU 302 HD13 -0.97 -0.04 -0.18 -0.04 0.93 -0.29 2acwA1 LEU 302 HD23 -0.25 0.00 -0.12 -0.04 0.89 0.48 2acwA1 LYS 303 H 0.03 0.32 -0.25 -0.55 8.42 7.96 2acwA1 LYS 303 HA 0.17 0.09 0.36 -0.75 4.32 4.18 2acwA1 LYS 303 HB2 -0.06 0.05 0.13 -0.04 1.87 1.95 2acwA1 LYS 303 HB3 -0.07 -0.01 0.16 -0.04 1.79 1.83 2acwA1 LYS 303 HG2 -0.45 0.01 -0.17 -0.04 1.46 0.81 2acwA1 LYS 303 HG3 -1.82 0.01 -0.01 -0.04 1.46 -0.40 2acwA1 LYS 303 HD2 -0.91 -0.03 -0.01 -0.04 1.69 0.70 2acwA1 LYS 303 HD3 -0.34 -0.03 -0.02 -0.04 1.68 1.24 2acwA1 LYS 303 HE2 -0.62 0.00 -0.05 -0.04 2.99 2.28 2acwA1 LYS 303 HE3 -2.56 0.01 -0.04 -0.04 2.99 0.37 2acwA1 HIS 304 H 0.10 0.54 0.00 -0.55 8.41 8.51 2acwA1 HIS 304 HA -0.04 0.01 0.35 -0.75 4.63 4.19 2acwA1 HIS 304 HB2 -0.04 0.07 0.09 -0.04 3.26 3.35 2acwA1 HIS 304 HB3 -0.03 -0.03 -0.03 -0.04 3.20 3.06 2acwA1 HIS 304 HD2 -0.11 -0.05 -0.01 -0.04 6.97 6.76 2acwA1 HIS 304 HE1 -0.04 -0.05 -0.02 -0.04 7.75 7.59 2acwA1 SER 305 H 0.09 0.33 -0.55 -0.55 8.46 7.78 2acwA1 SER 305 HA 0.07 -0.01 0.40 -0.75 4.49 4.20 2acwA1 SER 305 HB2 0.06 -0.07 0.12 -0.04 3.95 4.02 2acwA1 SER 305 HB3 0.04 0.09 0.15 -0.04 3.93 4.18 2acwA1 GLY 306 H 0.16 0.45 -0.34 -0.55 8.43 8.16 2acwA1 GLY 306 HA2 0.22 -0.00 0.29 -0.51 4.01 4.01 2acwA1 GLY 306 HA3 0.13 0.02 0.40 -0.51 4.01 4.05 2acwA1 VAL 307 H 0.19 0.03 -0.39 -0.55 8.24 7.52 2acwA1 VAL 307 HA 0.16 0.15 0.77 -0.75 4.13 4.45 2acwA1 VAL 307 HB 0.16 0.16 0.04 -0.04 2.12 2.43 2acwA1 VAL 307 HG13 0.10 0.01 -0.14 -0.04 0.97 0.91 2acwA1 VAL 307 HG23 0.18 -0.03 -0.12 -0.04 0.95 0.94 2acwA1 ARG 308 H 0.15 0.23 0.22 -0.55 8.46 8.51 2acwA1 ARG 308 HA 0.24 0.39 0.59 -0.75 4.34 4.81 2acwA1 ARG 308 HB2 0.06 0.09 -0.12 -0.04 1.90 1.89 2acwA1 ARG 308 HB3 0.08 -0.10 -0.05 -0.04 1.80 1.68 2acwA1 ARG 308 HG2 -0.13 -0.03 -0.01 -0.04 1.67 1.46 2acwA1 ARG 308 HG3 0.04 0.05 0.12 -0.04 1.67 1.83 2acwA1 ARG 308 HD2 0.09 0.01 0.05 -0.04 3.22 3.33 2acwA1 ARG 308 HD3 0.04 0.05 0.09 -0.04 3.22 3.36 2acwA1 PHE 309 H 0.15 0.38 0.41 -0.55 8.34 8.72 2acwA1 PHE 309 HA 0.26 0.10 0.83 -0.75 4.62 5.06 2acwA1 PHE 309 HB2 0.20 -0.06 -0.02 -0.04 3.15 3.23 2acwA1 PHE 309 HB3 0.21 0.22 -0.43 -0.04 3.06 3.01 2acwA1 PHE 309 HD2 0.33 0.19 -0.26 -0.04 7.28 7.50 2acwA1 PHE 309 HE2 0.55 -0.00 -0.21 -0.04 7.38 7.67 2acwA1 PHE 309 HZ 0.40 -0.04 -0.15 -0.04 7.32 7.48 2acwA1 LEU 310 H 0.46 0.68 0.28 -0.55 8.37 9.24 2acwA1 LEU 310 HA 0.13 0.18 0.87 -0.75 4.35 4.77 2acwA1 LEU 310 HB2 0.38 0.07 -0.13 -0.04 1.64 1.92 2acwA1 LEU 310 HB3 0.50 -0.04 0.13 -0.04 1.64 2.19 2acwA1 LEU 310 HG 0.45 -0.09 -0.24 -0.04 1.64 1.71 2acwA1 LEU 310 HD13 -0.00 0.03 -0.15 -0.04 0.93 0.77 2acwA1 LEU 310 HD23 -0.00 -0.00 -0.14 -0.04 0.89 0.71 2acwA1 TRP 311 H 0.48 0.77 0.31 -0.55 7.97 8.97 2acwA1 TRP 311 HA 0.11 0.14 1.03 -0.75 4.62 5.14 2acwA1 TRP 311 HB2 0.38 0.01 -0.07 -0.04 3.23 3.51 2acwA1 TRP 311 HB3 0.32 -0.02 0.14 -0.04 3.23 3.62 2acwA1 TRP 311 HD1 0.14 0.18 -0.14 -0.04 7.22 7.35 2acwA1 TRP 311 HE1 0.27 -0.03 -0.12 -0.04 10.20 10.28 2acwA1 TRP 311 HE3 0.29 0.03 -0.14 -0.04 7.59 7.73 2acwA1 TRP 311 HZ2 0.00 -0.06 -0.07 -0.04 7.44 7.28 2acwA1 TRP 311 HZ3 0.08 -0.04 -0.11 -0.04 7.13 7.02 2acwA1 TRP 311 HH2 -0.07 0.18 0.01 -0.04 7.19 7.28 2acwA1 SER 312 H 0.24 0.67 0.33 -0.55 8.46 9.16 2acwA1 SER 312 HA 0.11 0.24 0.80 -0.75 4.49 4.89 2acwA1 SER 312 HB2 0.08 -0.08 -0.06 -0.04 3.95 3.85 2acwA1 SER 312 HB3 -0.07 -0.04 0.28 -0.04 3.93 4.07 2acwA1 ASN 313 H 0.01 0.75 0.43 -0.55 8.53 9.17 2acwA1 ASN 313 HA 0.08 -0.02 0.35 -0.75 4.76 4.42 2acwA1 ASN 313 HB2 0.06 -0.08 0.08 -0.04 2.88 2.89 2acwA1 ASN 313 HB3 -0.02 0.20 -0.37 -0.04 2.79 2.56 2acwA1 ASN 313 HD21 -0.54 -0.04 -0.20 -0.04 7.03 6.21 2acwA1 ASN 313 HD22 -0.81 0.07 -0.35 -0.04 7.74 6.60 2acwA1 SER 314 H 0.02 0.19 0.11 -0.55 8.46 8.24 2acwA1 SER 314 HA 0.01 0.15 0.87 -0.75 4.49 4.77 2acwA1 SER 314 HB2 0.02 -0.00 0.03 -0.04 3.95 3.95 2acwA1 SER 314 HB3 0.05 0.01 0.02 -0.04 3.93 3.96 2acwA1 ALA 315 H 0.04 0.33 0.07 -0.55 8.40 8.29 2acwA1 ALA 315 HA -0.01 0.06 0.55 -0.75 4.34 4.18 2acwA1 ALA 315 HB3 -0.10 0.04 -0.15 -0.04 1.41 1.16 2acwA1 GLU 316 H 0.01 0.13 0.11 -0.55 8.60 8.31 2acwA1 GLU 316 HA 0.06 0.11 0.44 -0.75 4.29 4.14 2acwA1 GLU 316 HB2 0.03 -0.00 0.03 -0.04 2.09 2.11 2acwA1 GLU 316 HB3 0.04 -0.04 0.12 -0.04 1.99 2.07 2acwA1 GLU 316 HG2 0.02 0.07 0.04 -0.04 2.34 2.42 2acwA1 GLU 316 HG3 0.02 0.04 0.05 -0.04 2.34 2.40 2acwA1 LYS 317 H 0.08 0.19 0.21 -0.55 8.42 8.35 2acwA1 LYS 317 HA 0.28 0.14 0.48 -0.75 4.32 4.46 2acwA1 LYS 317 HB2 0.06 0.03 0.04 -0.04 1.87 1.95 2acwA1 LYS 317 HB3 0.04 0.02 0.13 -0.04 1.79 1.93 2acwA1 LYS 317 HG2 0.04 -0.05 0.16 -0.04 1.46 1.56 2acwA1 LYS 317 HG3 0.00 0.06 0.07 -0.04 1.46 1.54 2acwA1 LYS 317 HD2 -0.06 0.02 0.03 -0.04 1.69 1.64 2acwA1 LYS 317 HD3 0.07 0.02 -0.06 -0.04 1.68 1.66 2acwA1 LYS 317 HE2 0.02 -0.06 0.05 -0.04 2.99 2.96 2acwA1 LYS 317 HE3 -0.02 0.01 0.03 -0.04 2.99 2.97 2acwA1 LYS 318 H 0.08 0.01 -0.28 -0.55 8.42 7.68 2acwA1 LYS 318 HA 0.08 0.15 0.43 -0.75 4.32 4.23 2acwA1 LYS 318 HB2 0.04 0.06 0.11 -0.04 1.87 2.04 2acwA1 LYS 318 HB3 0.04 -0.02 0.06 -0.04 1.79 1.83 2acwA1 LYS 318 HG2 0.04 -0.14 -0.06 -0.04 1.46 1.25 2acwA1 LYS 318 HG3 0.02 0.08 -0.49 -0.04 1.46 1.04 2acwA1 LYS 318 HD2 0.02 0.04 -0.03 -0.04 1.69 1.68 2acwA1 LYS 318 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 2acwA1 LYS 318 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 2acwA1 LYS 318 HE3 0.01 0.00 -0.06 -0.04 2.99 2.90 2acwA1 VAL 319 H 0.12 0.28 -0.74 -0.55 8.24 7.35 2acwA1 VAL 319 HA -0.03 0.16 0.75 -0.75 4.13 4.26 2acwA1 VAL 319 HB -0.07 0.05 0.02 -0.04 2.12 2.08 2acwA1 VAL 319 HG13 -0.51 -0.00 -0.20 -0.04 0.97 0.21 2acwA1 VAL 319 HG23 -0.07 -0.02 0.02 -0.04 0.95 0.84 2acwA1 PHE 320 H 0.31 0.12 -0.16 -0.55 8.34 8.06 2acwA1 PHE 320 HA -0.01 0.08 0.40 -0.75 4.62 4.33 2acwA1 PHE 320 HB2 0.14 0.03 0.07 -0.04 3.15 3.35 2acwA1 PHE 320 HB3 0.22 0.02 -0.00 -0.04 3.06 3.26 2acwA1 PHE 320 HD2 -0.04 -0.00 -0.00 -0.04 7.28 7.19 2acwA1 PHE 320 HE2 -0.43 0.08 -0.20 -0.04 7.38 6.79 2acwA1 PHE 320 HZ -0.52 0.02 -0.17 -0.04 7.32 6.60 2acwA1 PRO 321 HA 0.06 0.03 0.37 -0.51 4.44 4.39 2acwA1 PRO 321 HB2 0.13 -0.00 -0.06 -0.04 2.28 2.31 2acwA1 PRO 321 HB3 0.03 0.06 0.05 -0.04 2.02 2.11 2acwA1 PRO 321 HG2 -0.19 0.07 0.04 -0.04 2.03 1.91 2acwA1 PRO 321 HG3 -0.07 0.02 0.12 -0.04 2.03 2.07 2acwA1 PRO 321 HD2 -0.05 0.05 0.12 -0.04 3.68 3.76 2acwA1 PRO 321 HD3 -0.07 0.09 0.20 -0.04 3.65 3.83 2acwA1 GLU 322 H 0.08 0.10 0.15 -0.55 8.60 8.39 2acwA1 GLU 322 HA 0.12 0.03 0.43 -0.75 4.29 4.11 2acwA1 GLU 322 HB2 0.07 0.01 0.10 -0.04 2.09 2.24 2acwA1 GLU 322 HB3 0.07 0.00 0.05 -0.04 1.99 2.08 2acwA1 GLU 322 HG2 0.07 0.07 0.07 -0.04 2.34 2.51 2acwA1 GLU 322 HG3 0.05 -0.02 0.11 -0.04 2.34 2.44 2acwA1 GLY 323 H 0.13 0.10 0.21 -0.55 8.43 8.33 2acwA1 GLY 323 HA2 0.13 -0.05 0.34 -0.51 4.01 3.91 2acwA1 GLY 323 HA3 0.13 0.19 0.48 -0.51 4.01 4.30 2acwA1 PHE 324 H 0.33 0.44 -0.12 -0.55 8.34 8.44 2acwA1 PHE 324 HA 0.24 0.20 0.55 -0.75 4.62 4.85 2acwA1 PHE 324 HB2 0.18 0.04 -0.05 -0.04 3.15 3.28 2acwA1 PHE 324 HB3 0.22 -0.01 0.04 -0.04 3.06 3.26 2acwA1 PHE 324 HD2 0.12 -0.01 -0.10 -0.04 7.28 7.25 2acwA1 PHE 324 HE2 0.30 0.05 -0.06 -0.04 7.38 7.64 2acwA1 PHE 324 HZ 0.51 0.04 -0.07 -0.04 7.32 7.75 2acwA1 LEU 325 H 0.18 0.12 0.04 -0.55 8.37 8.17 2acwA1 LEU 325 HA -0.25 0.13 0.47 -0.75 4.35 3.94 2acwA1 LEU 325 HB2 -0.00 -0.03 0.07 -0.04 1.64 1.64 2acwA1 LEU 325 HB3 -0.11 0.06 0.02 -0.04 1.64 1.57 2acwA1 LEU 325 HG 0.08 -0.02 0.07 -0.04 1.64 1.72 2acwA1 LEU 325 HD13 -0.09 0.01 0.06 -0.04 0.93 0.87 2acwA1 LEU 325 HD23 -0.50 0.02 -0.04 -0.04 0.89 0.32 2acwA1 GLU 326 H 0.07 -0.01 -0.26 -0.55 8.60 7.86 2acwA1 GLU 326 HA -0.02 0.10 0.28 -0.75 4.29 3.90 2acwA1 GLU 326 HB2 0.05 -0.07 0.05 -0.04 2.09 2.08 2acwA1 GLU 326 HB3 0.10 0.06 -0.02 -0.04 1.99 2.09 2acwA1 GLU 326 HG2 0.04 0.07 -0.16 -0.04 2.34 2.24 2acwA1 GLU 326 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 2acwA1 TRP 327 H 0.23 0.20 -0.49 -0.55 7.97 7.37 2acwA1 TRP 327 HA -0.02 0.04 0.36 -0.75 4.62 4.25 2acwA1 TRP 327 HB2 0.03 0.04 0.12 -0.04 3.23 3.38 2acwA1 TRP 327 HB3 -0.06 0.13 0.17 -0.04 3.23 3.43 2acwA1 TRP 327 HD1 0.04 -0.02 0.01 -0.04 7.22 7.21 2acwA1 TRP 327 HE1 0.07 0.04 -0.04 -0.04 10.20 10.23 2acwA1 TRP 327 HE3 -0.36 0.13 0.02 -0.04 7.59 7.34 2acwA1 TRP 327 HZ2 0.15 0.09 -0.07 -0.04 7.44 7.58 2acwA1 TRP 327 HZ3 0.38 -0.03 -0.10 -0.04 7.13 7.34 2acwA1 TRP 327 HH2 0.40 0.14 -0.16 -0.04 7.19 7.53 2acwA1 MET 328 H -0.10 0.48 -0.16 -0.55 8.47 8.14 2acwA1 MET 328 HA -1.07 -0.02 0.39 -0.75 4.52 3.07 2acwA1 MET 328 HB2 -0.44 0.11 0.13 -0.04 2.15 1.91 2acwA1 MET 328 HB3 -0.33 -0.02 0.19 -0.04 2.03 1.83 2acwA1 MET 328 HG2 -0.44 0.27 -0.20 -0.04 2.63 2.22 2acwA1 MET 328 HG3 -0.35 -0.05 -0.11 -0.04 2.56 2.01 2acwA1 MET 328 HE3 -0.24 -0.04 -0.02 -0.04 2.10 1.77 2acwA1 GLU 329 H -0.24 0.49 0.00 -0.55 8.60 8.31 2acwA1 GLU 329 HA -0.24 0.08 0.46 -0.75 4.29 3.83 2acwA1 GLU 329 HB2 -0.14 -0.02 0.16 -0.04 2.09 2.05 2acwA1 GLU 329 HB3 -0.19 -0.08 0.13 -0.04 1.99 1.81 2acwA1 GLU 329 HG2 -0.10 -0.13 -0.03 -0.04 2.34 2.03 2acwA1 GLU 329 HG3 -0.12 0.24 0.06 -0.04 2.34 2.47 2acwA1 LEU 330 H -0.27 0.24 -0.87 -0.55 8.37 6.92 2acwA1 LEU 330 HA -0.09 0.08 0.76 -0.75 4.35 4.34 2acwA1 LEU 330 HB2 -0.06 0.24 0.10 -0.04 1.64 1.88 2acwA1 LEU 330 HB3 -0.12 0.03 0.18 -0.04 1.64 1.69 2acwA1 LEU 330 HG -0.03 0.01 -0.07 -0.04 1.64 1.51 2acwA1 LEU 330 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.86 2acwA1 LEU 330 HD23 0.06 -0.03 -0.07 -0.04 0.89 0.81 2acwA1 GLU 331 H -0.45 0.54 0.22 -0.55 8.60 8.36 2acwA1 GLU 331 HA -0.12 0.14 0.72 -0.75 4.29 4.27 2acwA1 GLU 331 HB2 -0.65 -0.04 0.06 -0.04 2.09 1.42 2acwA1 GLU 331 HB3 -0.14 0.01 0.08 -0.04 1.99 1.90 2acwA1 GLU 331 HG2 -0.21 -0.03 0.01 -0.04 2.34 2.06 2acwA1 GLU 331 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.25 2acwA1 GLY 332 H -0.31 0.39 0.05 -0.55 8.43 8.01 2acwA1 GLY 332 HA2 -0.16 0.05 0.36 -0.51 4.01 3.74 2acwA1 GLY 332 HA3 0.02 0.03 0.31 -0.51 4.01 3.86 2acwA1 LYS 333 H -0.45 0.07 -0.06 -0.55 8.42 7.43 2acwA1 LYS 333 HA 0.04 0.24 0.75 -0.75 4.32 4.59 2acwA1 LYS 333 HB2 -0.36 -0.09 -0.03 -0.04 1.87 1.34 2acwA1 LYS 333 HB3 0.14 0.05 -0.04 -0.04 1.79 1.90 2acwA1 LYS 333 HG2 0.02 0.09 -0.06 -0.04 1.46 1.47 2acwA1 LYS 333 HG3 -0.09 -0.03 -0.15 -0.04 1.46 1.16 2acwA1 LYS 333 HD2 0.15 -0.02 -0.03 -0.04 1.69 1.75 2acwA1 LYS 333 HD3 0.37 -0.07 -0.06 -0.04 1.68 1.88 2acwA1 LYS 333 HE2 0.28 -0.02 -0.23 -0.04 2.99 2.98 2acwA1 LYS 333 HE3 0.14 -0.01 -0.04 -0.04 2.99 3.04 2acwA1 GLY 334 H -0.43 0.16 0.03 -0.55 8.43 7.65 2acwA1 GLY 334 HA2 -0.77 0.23 0.80 -0.51 4.01 3.75 2acwA1 GLY 334 HA3 -2.25 -0.03 0.25 -0.51 4.01 1.46 2acwA1 MET 335 H -0.77 0.53 0.28 -0.55 8.47 7.97 2acwA1 MET 335 HA -0.56 0.08 0.72 -0.75 4.52 4.01 2acwA1 MET 335 HB2 -2.14 0.10 -0.31 -0.04 2.15 -0.24 2acwA1 MET 335 HB3 -0.90 -0.05 -0.02 -0.04 2.03 1.02 2acwA1 MET 335 HG2 -0.45 -0.03 -0.08 -0.04 2.63 2.03 2acwA1 MET 335 HG3 -0.67 0.02 0.06 -0.04 2.56 1.93 2acwA1 MET 335 HE3 -0.18 -0.01 -0.09 -0.04 2.10 1.77 2acwA1 ILE 336 H -0.23 0.21 0.16 -0.55 8.25 7.84 2acwA1 ILE 336 HA 0.07 0.32 1.11 -0.75 4.18 4.93 2acwA1 ILE 336 HB -0.16 -0.08 0.11 -0.04 1.89 1.72 2acwA1 ILE 336 HG12 0.20 0.09 -0.06 -0.04 1.49 1.68 2acwA1 ILE 336 HG13 0.13 -0.08 -0.32 -0.04 1.21 0.89 2acwA1 ILE 336 HG23 -0.17 0.02 -0.12 -0.04 0.93 0.61 2acwA1 ILE 336 HD13 -0.27 -0.02 -0.10 -0.04 0.88 0.46 2acwA1 CYS 337 H 0.03 0.55 0.25 -0.55 8.50 8.79 2acwA1 CYS 337 HA -0.02 0.14 0.90 -0.75 4.58 4.84 2acwA1 CYS 337 HB2 0.04 0.02 0.06 -0.04 2.97 3.04 2acwA1 CYS 337 HB3 -0.01 0.01 -0.15 -0.04 2.97 2.78 2acwA1 GLY 338 H 0.06 0.12 0.19 -0.55 8.43 8.25 2acwA1 GLY 338 HA2 0.07 0.18 0.59 -0.51 4.01 4.33 2acwA1 GLY 338 HA3 0.10 0.01 0.40 -0.51 4.01 4.02 2acwA1 TRP 339 H 0.27 0.25 0.18 -0.55 7.97 8.13 2acwA1 TRP 339 HA 0.06 0.13 0.74 -0.75 4.62 4.80 2acwA1 TRP 339 HB2 0.03 -0.02 -0.03 -0.04 3.23 3.18 2acwA1 TRP 339 HB3 0.03 0.06 -0.16 -0.04 3.23 3.12 2acwA1 TRP 339 HD1 0.05 0.02 -0.34 -0.04 7.22 6.91 2acwA1 TRP 339 HE1 0.06 0.09 -0.09 -0.04 10.20 10.22 2acwA1 TRP 339 HE3 0.06 0.08 0.05 -0.04 7.59 7.73 2acwA1 TRP 339 HZ2 0.12 -0.01 0.02 -0.04 7.44 7.53 2acwA1 TRP 339 HZ3 0.10 -0.04 0.12 -0.04 7.13 7.27 2acwA1 TRP 339 HH2 0.18 -0.13 0.03 -0.04 7.19 7.22 2acwA1 ALA 340 H -1.12 0.12 0.09 -0.55 8.40 6.94 2acwA1 ALA 340 HA -0.04 0.31 0.89 -0.75 4.34 4.75 2acwA1 ALA 340 HB3 0.01 0.03 -0.21 -0.04 1.41 1.19 2acwA1 PRO 341 HA 0.04 0.12 0.52 -0.51 4.44 4.61 2acwA1 PRO 341 HB2 -0.07 0.03 0.16 -0.04 2.28 2.36 2acwA1 PRO 341 HB3 0.05 0.08 0.04 -0.04 2.02 2.16 2acwA1 PRO 341 HG2 -0.20 -0.02 -0.00 -0.04 2.03 1.76 2acwA1 PRO 341 HG3 -0.28 0.15 0.04 -0.04 2.03 1.90 2acwA1 PRO 341 HD2 -0.09 0.13 0.07 -0.04 3.68 3.74 2acwA1 PRO 341 HD3 -0.01 0.15 0.03 -0.04 3.65 3.78 2acwA1 GLN 342 H -0.19 0.55 -0.35 -0.55 8.47 7.93 2acwA1 GLN 342 HA -0.38 0.08 0.16 -0.75 4.36 3.46 2acwA1 GLN 342 HB2 -0.11 0.01 0.01 -0.04 2.15 2.01 2acwA1 GLN 342 HB3 -0.06 -0.05 0.01 -0.04 2.02 1.88 2acwA1 GLN 342 HG2 -0.04 0.07 -0.29 -0.04 2.40 2.10 2acwA1 GLN 342 HG3 0.08 0.06 -0.07 -0.04 2.39 2.42 2acwA1 GLN 342 HE21 0.24 -0.18 -0.07 -0.04 6.97 6.92 2acwA1 GLN 342 HE22 0.15 0.11 -0.12 -0.04 7.69 7.79 2acwA1 VAL 343 H -0.03 0.08 -0.23 -0.55 8.24 7.51 2acwA1 VAL 343 HA -0.02 0.12 0.42 -0.75 4.13 3.90 2acwA1 VAL 343 HB 0.17 0.13 -0.07 -0.04 2.12 2.31 2acwA1 VAL 343 HG13 0.08 -0.01 -0.10 -0.04 0.97 0.90 2acwA1 VAL 343 HG23 0.05 -0.00 -0.28 -0.04 0.95 0.68 2acwA1 GLU 344 H -0.08 0.05 -0.28 -0.55 8.60 7.74 2acwA1 GLU 344 HA -0.12 0.14 0.38 -0.75 4.29 3.93 2acwA1 GLU 344 HB2 -0.12 0.04 0.12 -0.04 2.09 2.08 2acwA1 GLU 344 HB3 -0.08 0.01 0.01 -0.04 1.99 1.90 2acwA1 GLU 344 HG2 0.03 0.10 0.01 -0.04 2.34 2.43 2acwA1 GLU 344 HG3 0.04 -0.11 0.02 -0.04 2.34 2.24 2acwA1 VAL 345 H -0.29 0.48 -0.20 -0.55 8.24 7.68 2acwA1 VAL 345 HA -0.26 0.05 0.34 -0.75 4.13 3.52 2acwA1 VAL 345 HB -0.81 0.01 0.01 -0.04 2.12 1.29 2acwA1 VAL 345 HG13 -0.94 0.01 -0.26 -0.04 0.97 -0.27 2acwA1 VAL 345 HG23 -0.43 0.01 -0.17 -0.04 0.95 0.32 2acwA1 LEU 346 H -0.39 0.66 -0.05 -0.55 8.37 8.04 2acwA1 LEU 346 HA -0.26 0.05 0.26 -0.75 4.35 3.65 2acwA1 LEU 346 HB2 -0.14 -0.02 -0.00 -0.04 1.64 1.43 2acwA1 LEU 346 HB3 0.01 0.06 -0.05 -0.04 1.64 1.62 2acwA1 LEU 346 HG -0.35 0.09 -0.03 -0.04 1.64 1.32 2acwA1 LEU 346 HD13 -0.05 -0.05 -0.22 -0.04 0.93 0.56 2acwA1 LEU 346 HD23 -0.46 -0.01 -0.14 -0.04 0.89 0.23 2acwA1 ALA 347 H -0.50 0.10 -1.00 -0.55 8.40 6.45 2acwA1 ALA 347 HA -1.08 0.16 0.67 -0.75 4.34 3.33 2acwA1 ALA 347 HB3 -0.80 -0.03 0.04 -0.04 1.41 0.58 2acwA1 HIS 348 H -0.17 0.28 -0.13 -0.55 8.41 7.85 2acwA1 HIS 348 HA -0.14 -0.03 0.48 -0.75 4.63 4.19 2acwA1 HIS 348 HB2 -0.18 0.07 0.17 -0.04 3.26 3.29 2acwA1 HIS 348 HB3 -0.17 0.02 0.15 -0.04 3.20 3.16 2acwA1 HIS 348 HD2 -0.10 -0.03 0.02 -0.04 6.97 6.81 2acwA1 HIS 348 HE1 -0.12 0.24 -0.21 -0.04 7.75 7.61 2acwA1 LYS 349 H -0.26 0.08 0.19 -0.55 8.42 7.88 2acwA1 LYS 349 HA -0.00 0.17 0.36 -0.75 4.32 4.10 2acwA1 LYS 349 HB2 -0.14 -0.04 0.19 -0.04 1.87 1.83 2acwA1 LYS 349 HB3 -0.01 0.04 -0.01 -0.04 1.79 1.77 2acwA1 LYS 349 HG2 -0.02 -0.01 0.08 -0.04 1.46 1.47 2acwA1 LYS 349 HG3 -0.04 0.05 0.10 -0.04 1.46 1.53 2acwA1 LYS 349 HD2 -0.07 -0.02 0.05 -0.04 1.69 1.61 2acwA1 LYS 349 HD3 -0.04 0.00 0.03 -0.04 1.68 1.62 2acwA1 LYS 349 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.95 2acwA1 LYS 349 HE3 -0.03 0.02 0.04 -0.04 2.99 2.98 2acwA1 ALA 350 H 0.66 -0.01 -0.40 -0.55 8.40 8.10 2acwA1 ALA 350 HA -0.01 0.02 0.54 -0.75 4.34 4.14 2acwA1 ALA 350 HB3 -0.24 0.01 -0.03 -0.04 1.41 1.11 2acwA1 ILE 351 H -0.02 0.37 -0.21 -0.55 8.25 7.85 2acwA1 ILE 351 HA 0.00 0.02 0.41 -0.75 4.18 3.86 2acwA1 ILE 351 HB -0.05 0.22 0.01 -0.04 1.89 2.02 2acwA1 ILE 351 HG12 -0.13 0.04 0.01 -0.04 1.49 1.37 2acwA1 ILE 351 HG13 -0.21 -0.04 -0.25 -0.04 1.21 0.66 2acwA1 ILE 351 HG23 0.02 -0.06 -0.17 -0.04 0.93 0.68 2acwA1 ILE 351 HD13 -0.07 -0.06 -0.26 -0.04 0.88 0.45 2acwA1 GLY 352 H 0.07 0.75 0.34 -0.55 8.43 9.05 2acwA1 GLY 352 HA2 0.06 0.21 0.94 -0.51 4.01 4.71 2acwA1 GLY 352 HA3 0.08 0.15 0.24 -0.51 4.01 3.97 2acwA1 GLY 353 H 0.12 0.17 0.27 -0.55 8.43 8.45 2acwA1 GLY 353 HA2 0.13 0.30 0.65 -0.51 4.01 4.58 2acwA1 GLY 353 HA3 0.14 -0.02 0.21 -0.51 4.01 3.83 2acwA1 PHE 354 H 0.22 0.52 0.28 -0.55 8.34 8.81 2acwA1 PHE 354 HA 0.10 0.24 0.98 -0.75 4.62 5.19 2acwA1 PHE 354 HB2 0.13 0.10 -0.32 -0.04 3.15 3.02 2acwA1 PHE 354 HB3 0.08 0.06 -0.10 -0.04 3.06 3.06 2acwA1 PHE 354 HD2 0.02 0.20 -0.15 -0.04 7.28 7.32 2acwA1 PHE 354 HE2 -0.15 -0.05 -0.12 -0.04 7.38 7.03 2acwA1 PHE 354 HZ 0.00 -0.18 -0.07 -0.04 7.32 7.02 2acwA1 VAL 355 H 0.24 0.82 0.34 -0.55 8.24 9.09 2acwA1 VAL 355 HA 0.02 0.25 0.93 -0.75 4.13 4.57 2acwA1 VAL 355 HB -0.04 -0.10 0.26 -0.04 2.12 2.20 2acwA1 VAL 355 HG13 0.37 0.01 -0.09 -0.04 0.97 1.22 2acwA1 VAL 355 HG23 0.09 0.02 -0.08 -0.04 0.95 0.95 2acwA1 SER 356 H -0.27 0.33 0.09 -0.55 8.46 8.07 2acwA1 SER 356 HA -0.48 0.43 1.21 -0.75 4.49 4.89 2acwA1 SER 356 HB2 -2.42 0.12 -0.16 -0.04 3.95 1.46 2acwA1 SER 356 HB3 -0.68 0.10 -0.04 -0.04 3.93 3.27 2acwA1 HIS 357 H 0.15 0.25 0.27 -0.55 8.41 8.53 2acwA1 HIS 357 HA 0.22 0.66 0.32 -0.75 4.63 5.08 2acwA1 HIS 357 HB2 0.05 0.02 0.12 -0.04 3.26 3.42 2acwA1 HIS 357 HB3 0.23 0.05 0.16 -0.04 3.20 3.60 2acwA1 HIS 357 HD2 -0.21 0.08 -0.09 -0.04 6.97 6.70 2acwA1 HIS 357 HE1 0.05 -0.06 0.03 -0.04 7.75 7.73 2acwA1 CYS 358 H 0.06 -0.01 -0.79 -0.55 8.50 7.20 2acwA1 CYS 358 HA 0.01 0.08 0.15 -0.75 4.58 4.06 2acwA1 CYS 358 HB2 0.01 0.18 -0.20 -0.04 2.97 2.92 2acwA1 CYS 358 HB3 0.07 -0.04 0.16 -0.04 2.97 3.11 2acwA1 GLY 359 H -0.17 -0.01 -0.14 -0.55 8.43 7.56 2acwA1 GLY 359 HA2 -0.13 0.11 0.50 -0.51 4.01 3.98 2acwA1 GLY 359 HA3 0.04 -0.05 0.31 -0.51 4.01 3.80 2acwA1 TRP 360 H 0.23 0.14 0.21 -0.55 7.97 8.00 2acwA1 TRP 360 HA 0.03 0.17 0.42 -0.75 4.62 4.49 2acwA1 TRP 360 HB2 -0.06 -0.08 0.22 -0.04 3.23 3.27 2acwA1 TRP 360 HB3 -0.05 0.16 0.23 -0.04 3.23 3.52 2acwA1 TRP 360 HD1 -0.05 0.34 -0.02 -0.04 7.22 7.45 2acwA1 TRP 360 HE1 -0.00 0.66 0.04 -0.04 10.20 10.85 2acwA1 TRP 360 HE3 0.08 0.01 -0.01 -0.04 7.59 7.63 2acwA1 TRP 360 HZ2 -0.06 0.01 0.02 -0.04 7.44 7.37 2acwA1 TRP 360 HZ3 0.32 0.08 -0.02 -0.04 7.13 7.48 2acwA1 TRP 360 HH2 -0.17 0.07 -0.03 -0.04 7.19 7.03 2acwA1 ASN 361 H 0.11 0.06 0.01 -0.55 8.53 8.17 2acwA1 ASN 361 HA -0.13 0.19 0.44 -0.75 4.76 4.51 2acwA1 ASN 361 HB2 0.09 -0.13 0.12 -0.04 2.88 2.91 2acwA1 ASN 361 HB3 0.05 0.05 -0.00 -0.04 2.79 2.85 2acwA1 ASN 361 HD21 0.11 0.05 0.05 -0.04 7.03 7.19 2acwA1 ASN 361 HD22 0.03 0.09 0.06 -0.04 7.74 7.88 2acwA1 SER 362 H 0.11 -0.04 -0.33 -0.55 8.46 7.65 2acwA1 SER 362 HA 0.19 0.09 0.29 -0.75 4.49 4.31 2acwA1 SER 362 HB2 0.18 0.03 0.01 -0.04 3.95 4.13 2acwA1 SER 362 HB3 0.33 0.12 -0.07 -0.04 3.93 4.27 2acwA1 ILE 363 H -0.03 0.41 -0.28 -0.55 8.25 7.80 2acwA1 ILE 363 HA 0.02 0.09 0.31 -0.75 4.18 3.85 2acwA1 ILE 363 HB -0.39 0.03 0.11 -0.04 1.89 1.60 2acwA1 ILE 363 HG12 0.11 0.03 -0.07 -0.04 1.49 1.51 2acwA1 ILE 363 HG13 0.09 -0.04 -0.13 -0.04 1.21 1.09 2acwA1 ILE 363 HG23 -0.06 0.01 -0.17 -0.04 0.93 0.67 2acwA1 ILE 363 HD13 0.45 -0.02 -0.13 -0.04 0.88 1.14 2acwA1 LEU 364 H -0.54 0.56 -0.13 -0.55 8.37 7.72 2acwA1 LEU 364 HA -0.31 0.04 0.35 -0.75 4.35 3.68 2acwA1 LEU 364 HB2 -0.39 0.04 0.14 -0.04 1.64 1.39 2acwA1 LEU 364 HB3 -0.23 -0.03 -0.09 -0.04 1.64 1.25 2acwA1 LEU 364 HG -1.75 0.04 0.04 -0.04 1.64 -0.07 2acwA1 LEU 364 HD13 -0.18 0.01 -0.05 -0.04 0.93 0.67 2acwA1 LEU 364 HD23 -0.19 -0.01 -0.02 -0.04 0.89 0.63 2acwA1 GLU 365 H -0.04 0.52 -0.23 -0.55 8.60 8.31 2acwA1 GLU 365 HA 0.02 0.05 0.38 -0.75 4.29 3.98 2acwA1 GLU 365 HB2 0.13 0.04 -0.02 -0.04 2.09 2.21 2acwA1 GLU 365 HB3 0.17 0.02 -0.08 -0.04 1.99 2.05 2acwA1 GLU 365 HG2 -0.02 -0.05 -0.09 -0.04 2.34 2.13 2acwA1 GLU 365 HG3 -0.01 0.49 0.04 -0.04 2.34 2.82 2acwA1 SER 366 H 0.15 0.47 -0.21 -0.55 8.46 8.32 2acwA1 SER 366 HA 0.25 0.07 0.38 -0.75 4.49 4.43 2acwA1 SER 366 HB2 0.47 -0.08 0.04 -0.04 3.95 4.33 2acwA1 SER 366 HB3 0.17 0.05 0.10 -0.04 3.93 4.22 2acwA1 MET 367 H 0.04 0.46 -0.19 -0.55 8.47 8.23 2acwA1 MET 367 HA 0.04 0.11 0.44 -0.75 4.52 4.35 2acwA1 MET 367 HB2 -0.00 0.03 0.05 -0.04 2.15 2.18 2acwA1 MET 367 HB3 0.00 -0.01 -0.06 -0.04 2.03 1.91 2acwA1 MET 367 HG2 0.00 0.02 -0.03 -0.04 2.63 2.57 2acwA1 MET 367 HG3 -0.06 0.28 -0.02 -0.04 2.56 2.72 2acwA1 MET 367 HE3 -0.24 -0.01 -0.05 -0.04 2.10 1.76 2acwA1 TRP 368 H 0.15 0.33 -0.28 -0.55 7.97 7.61 2acwA1 TRP 368 HA -0.26 0.03 0.36 -0.75 4.62 4.00 2acwA1 TRP 368 HB2 -0.27 -0.03 0.08 -0.04 3.23 2.96 2acwA1 TRP 368 HB3 -0.42 0.11 0.11 -0.04 3.23 2.98 2acwA1 TRP 368 HD1 -2.40 0.06 -0.24 -0.04 7.22 4.61 2acwA1 TRP 368 HE1 -0.41 -0.01 -0.08 -0.04 10.20 9.66 2acwA1 TRP 368 HE3 -0.27 -0.04 -0.11 -0.04 7.59 7.13 2acwA1 TRP 368 HZ2 -0.13 -0.01 -0.03 -0.04 7.44 7.23 2acwA1 TRP 368 HZ3 -0.20 0.15 0.01 -0.04 7.13 7.04 2acwA1 TRP 368 HH2 -0.11 0.04 0.01 -0.04 7.19 7.08 2acwA1 PHE 369 H 0.18 0.30 -0.37 -0.55 8.34 7.89 2acwA1 PHE 369 HA -0.07 0.13 0.68 -0.75 4.62 4.60 2acwA1 PHE 369 HB2 0.07 -0.03 -0.01 -0.04 3.15 3.14 2acwA1 PHE 369 HB3 0.02 0.19 0.13 -0.04 3.06 3.37 2acwA1 PHE 369 HD2 0.08 0.06 -0.07 -0.04 7.28 7.32 2acwA1 PHE 369 HE2 0.12 -0.11 -0.07 -0.04 7.38 7.27 2acwA1 PHE 369 HZ 0.16 -0.06 -0.08 -0.04 7.32 7.29 2acwA1 GLY 370 H -0.00 0.29 -0.56 -0.55 8.43 7.62 2acwA1 GLY 370 HA2 -0.00 0.01 0.26 -0.51 4.01 3.77 2acwA1 GLY 370 HA3 -0.01 -0.04 0.31 -0.51 4.01 3.77 2acwA1 VAL 371 H 0.10 0.53 -0.04 -0.55 8.24 8.29 2acwA1 VAL 371 HA 0.04 0.30 0.81 -0.75 4.13 4.52 2acwA1 VAL 371 HB 0.17 -0.18 -0.03 -0.04 2.12 2.04 2acwA1 VAL 371 HG13 0.14 -0.00 -0.43 -0.04 0.97 0.64 2acwA1 VAL 371 HG23 0.08 0.04 -0.24 -0.04 0.95 0.79 2acwA1 PRO 372 HA 0.03 0.12 0.54 -0.51 4.44 4.62 2acwA1 PRO 372 HB2 0.01 -0.04 0.04 -0.04 2.28 2.25 2acwA1 PRO 372 HB3 -0.09 -0.01 0.06 -0.04 2.02 1.95 2acwA1 PRO 372 HG2 -0.36 0.23 0.17 -0.04 2.03 2.03 2acwA1 PRO 372 HG3 -0.41 -0.01 0.06 -0.04 2.03 1.63 2acwA1 PRO 372 HD2 0.03 0.11 0.06 -0.04 3.68 3.83 2acwA1 PRO 372 HD3 -0.05 0.27 0.23 -0.04 3.65 4.07 2acwA1 ILE 373 H 0.07 0.21 0.27 -0.55 8.25 8.25 2acwA1 ILE 373 HA 0.09 0.33 1.29 -0.75 4.18 5.14 2acwA1 ILE 373 HB -0.21 -0.03 0.04 -0.04 1.89 1.65 2acwA1 ILE 373 HG12 0.02 -0.06 -0.10 -0.04 1.49 1.31 2acwA1 ILE 373 HG13 0.03 -0.03 -0.20 -0.04 1.21 0.97 2acwA1 ILE 373 HG23 0.09 0.03 -0.07 -0.04 0.93 0.93 2acwA1 ILE 373 HD13 -0.06 -0.05 -0.43 -0.04 0.88 0.30 2acwA1 LEU 374 H 0.02 0.74 0.34 -0.55 8.37 8.93 2acwA1 LEU 374 HA 0.04 0.18 0.80 -0.75 4.35 4.61 2acwA1 LEU 374 HB2 0.06 0.08 -0.06 -0.04 1.64 1.68 2acwA1 LEU 374 HB3 0.08 -0.09 0.11 -0.04 1.64 1.69 2acwA1 LEU 374 HG 0.04 -0.05 -0.25 -0.04 1.64 1.33 2acwA1 LEU 374 HD13 -0.00 0.05 -0.24 -0.04 0.93 0.70 2acwA1 LEU 374 HD23 0.03 0.01 -0.24 -0.04 0.89 0.66 2acwA1 THR 375 H 0.04 0.63 0.18 -0.55 8.28 8.58 2acwA1 THR 375 HA 0.08 0.05 0.41 -0.75 4.39 4.17 2acwA1 THR 375 HB 0.09 -0.03 0.01 -0.04 4.32 4.35 2acwA1 THR 375 HG23 0.05 0.09 -0.05 -0.04 1.22 1.27 2acwA1 TRP 376 H 0.26 0.45 0.12 -0.55 7.97 8.25 2acwA1 TRP 376 HA 0.04 0.14 0.74 -0.75 4.62 4.77 2acwA1 TRP 376 HB2 0.11 0.06 -0.20 -0.04 3.23 3.16 2acwA1 TRP 376 HB3 0.34 -0.10 -0.04 -0.04 3.23 3.39 2acwA1 TRP 376 HD1 -0.09 0.28 -0.25 -0.04 7.22 7.11 2acwA1 TRP 376 HE1 -1.89 -0.04 -0.07 -0.04 10.20 8.16 2acwA1 TRP 376 HE3 0.05 0.05 -0.11 -0.04 7.59 7.53 2acwA1 TRP 376 HZ2 -0.81 -0.09 -0.01 -0.04 7.44 6.50 2acwA1 TRP 376 HZ3 -0.24 0.02 -0.08 -0.04 7.13 6.79 2acwA1 TRP 376 HH2 -0.49 0.02 -0.05 -0.04 7.19 6.63 2acwA1 PRO 377 HA 0.14 0.23 0.41 -0.51 4.44 4.70 2acwA1 PRO 377 HB2 0.14 -0.01 -0.29 -0.04 2.28 2.07 2acwA1 PRO 377 HB3 0.11 0.08 -0.33 -0.04 2.02 1.84 2acwA1 PRO 377 HG2 0.25 -0.00 -0.18 -0.04 2.03 2.05 2acwA1 PRO 377 HG3 0.14 0.09 -0.17 -0.04 2.03 2.05 2acwA1 PRO 377 HD2 0.17 0.47 0.06 -0.04 3.68 4.33 2acwA1 PRO 377 HD3 0.15 -0.02 -0.05 -0.04 3.65 3.69 2acwA1 ILE 378 H 0.00 -0.03 0.17 -0.55 8.25 7.84 2acwA1 ILE 378 HA 0.38 0.31 0.78 -0.75 4.18 4.90 2acwA1 ILE 378 HB 0.04 -0.16 0.10 -0.04 1.89 1.84 2acwA1 ILE 378 HG12 0.47 0.11 -0.20 -0.04 1.49 1.83 2acwA1 ILE 378 HG13 0.27 0.11 -0.47 -0.04 1.21 1.07 2acwA1 ILE 378 HG23 0.34 -0.02 -0.19 -0.04 0.93 1.03 2acwA1 ILE 378 HD13 -0.21 -0.02 -0.07 -0.04 0.88 0.55 2acwA1 TYR 379 H -0.44 0.09 0.22 -0.55 8.29 7.61 2acwA1 TYR 379 HA 0.09 0.28 0.94 -0.75 4.56 5.11 2acwA1 TYR 379 HB2 0.09 -0.13 0.23 -0.04 3.06 3.21 2acwA1 TYR 379 HB3 0.08 0.13 0.04 -0.04 2.98 3.18 2acwA1 TYR 379 HD2 0.11 0.01 -0.11 -0.04 7.15 7.12 2acwA1 TYR 379 HE2 0.14 0.06 0.01 -0.04 6.85 7.02 2acwA1 ALA 380 H 0.28 0.13 0.23 -0.55 8.40 8.49 2acwA1 ALA 380 HA 0.23 0.03 0.44 -0.75 4.34 4.28 2acwA1 ALA 380 HB3 0.21 0.05 0.11 -0.04 1.41 1.73 2acwA1 GLU 381 H 0.02 0.13 0.25 -0.55 8.60 8.46 2acwA1 GLU 381 HA 0.11 0.26 0.79 -0.75 4.29 4.69 2acwA1 GLU 381 HB2 0.19 0.11 0.18 -0.04 2.09 2.53 2acwA1 GLU 381 HB3 -0.13 -0.02 0.15 -0.04 1.99 1.95 2acwA1 GLU 381 HG2 -0.06 0.00 -0.10 -0.04 2.34 2.14 2acwA1 GLU 381 HG3 -0.19 -0.02 0.07 -0.04 2.34 2.16 2acwA1 GLN 382 H -0.03 0.34 -0.16 -0.55 8.47 8.08 2acwA1 GLN 382 HA -0.02 0.11 0.39 -0.75 4.36 4.08 2acwA1 GLN 382 HB2 -0.10 0.08 0.15 -0.04 2.15 2.25 2acwA1 GLN 382 HB3 -0.07 0.13 0.11 -0.04 2.02 2.15 2acwA1 GLN 382 HG2 -0.45 0.07 -0.26 -0.04 2.40 1.72 2acwA1 GLN 382 HG3 -0.25 -0.19 0.03 -0.04 2.39 1.93 2acwA1 GLN 382 HE21 -1.99 -0.04 0.00 -0.04 6.97 4.90 2acwA1 GLN 382 HE22 -0.45 -0.10 -0.00 -0.04 7.69 7.10 2acwA1 GLN 383 H 0.05 0.15 -0.40 -0.55 8.47 7.73 2acwA1 GLN 383 HA 0.10 0.09 0.35 -0.75 4.36 4.14 2acwA1 GLN 383 HB2 0.06 0.08 -0.13 -0.04 2.15 2.13 2acwA1 GLN 383 HB3 0.07 0.07 0.03 -0.04 2.02 2.14 2acwA1 GLN 383 HG2 0.09 0.19 -0.22 -0.04 2.40 2.42 2acwA1 GLN 383 HG3 0.12 -0.01 -0.26 -0.04 2.39 2.20 2acwA1 GLN 383 HE21 0.11 -0.11 -0.43 -0.04 6.97 6.51 2acwA1 GLN 383 HE22 0.11 0.37 -0.24 -0.04 7.69 7.89 2acwA1 LEU 384 H 0.05 0.16 -0.16 -0.55 8.37 7.87 2acwA1 LEU 384 HA 0.05 0.08 0.42 -0.75 4.35 4.15 2acwA1 LEU 384 HB2 0.00 0.15 0.10 -0.04 1.64 1.85 2acwA1 LEU 384 HB3 0.03 0.01 0.14 -0.04 1.64 1.78 2acwA1 LEU 384 HG -0.01 -0.11 -0.19 -0.04 1.64 1.29 2acwA1 LEU 384 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.85 2acwA1 LEU 384 HD23 -0.02 0.00 -0.11 -0.04 0.89 0.72 2acwA1 ASN 385 H 0.06 0.41 -0.14 -0.55 8.53 8.32 2acwA1 ASN 385 HA 0.11 -0.04 0.39 -0.75 4.76 4.46 2acwA1 ASN 385 HB2 0.14 0.22 0.18 -0.04 2.88 3.39 2acwA1 ASN 385 HB3 0.36 -0.04 0.02 -0.04 2.79 3.09 2acwA1 ASN 385 HD21 0.03 -0.23 -0.03 -0.04 7.03 6.76 2acwA1 ASN 385 HD22 0.12 0.47 0.08 -0.04 7.74 8.37 2acwA1 ALA 386 H 0.10 0.59 -0.15 -0.55 8.40 8.40 2acwA1 ALA 386 HA 0.11 0.00 0.39 -0.75 4.34 4.09 2acwA1 ALA 386 HB3 0.10 0.04 0.08 -0.04 1.41 1.59 2acwA1 PHE 387 H 0.18 0.57 -0.12 -0.55 8.34 8.42 2acwA1 PHE 387 HA -0.03 0.01 0.45 -0.75 4.62 4.29 2acwA1 PHE 387 HB2 -0.02 0.09 0.12 -0.04 3.15 3.30 2acwA1 PHE 387 HB3 -0.06 0.10 0.20 -0.04 3.06 3.26 2acwA1 PHE 387 HD2 -0.08 -0.00 -0.07 -0.04 7.28 7.09 2acwA1 PHE 387 HE2 -0.06 0.00 -0.14 -0.04 7.38 7.14 2acwA1 PHE 387 HZ -0.05 0.05 -0.24 -0.04 7.32 7.05 2acwA1 ARG 388 H -0.04 0.58 -0.13 -0.55 8.46 8.32 2acwA1 ARG 388 HA -0.61 0.01 0.51 -0.75 4.34 3.51 2acwA1 ARG 388 HB2 -0.64 0.09 0.11 -0.04 1.90 1.41 2acwA1 ARG 388 HB3 -1.21 -0.05 0.07 -0.04 1.80 0.57 2acwA1 ARG 388 HG2 -0.10 -0.02 -0.00 -0.04 1.67 1.50 2acwA1 ARG 388 HG3 0.01 0.33 0.11 -0.04 1.67 2.08 2acwA1 ARG 388 HD2 -0.09 0.01 -0.03 -0.04 3.22 3.06 2acwA1 ARG 388 HD3 -0.17 -0.07 -0.05 -0.04 3.22 2.89 2acwA1 LEU 389 H -0.08 0.51 -0.20 -0.55 8.37 8.05 2acwA1 LEU 389 HA 0.43 -0.02 0.39 -0.75 4.35 4.40 2acwA1 LEU 389 HB2 0.22 0.28 0.18 -0.04 1.64 2.28 2acwA1 LEU 389 HB3 0.10 0.13 0.04 -0.04 1.64 1.87 2acwA1 LEU 389 HG 0.17 0.01 -0.11 -0.04 1.64 1.66 2acwA1 LEU 389 HD13 0.44 -0.01 -0.02 -0.04 0.93 1.30 2acwA1 LEU 389 HD23 0.15 -0.02 -0.10 -0.04 0.89 0.88 2acwA1 VAL 390 H -0.14 0.29 -0.49 -0.55 8.24 7.35 2acwA1 VAL 390 HA -0.02 0.23 0.80 -0.75 4.13 4.38 2acwA1 VAL 390 HB -0.13 -0.01 0.13 -0.04 2.12 2.07 2acwA1 VAL 390 HG13 -0.05 0.02 -0.08 -0.04 0.97 0.82 2acwA1 VAL 390 HG23 0.00 0.05 -0.28 -0.04 0.95 0.68 2acwA1 LYS 391 H -0.45 0.66 0.22 -0.55 8.42 8.30 2acwA1 LYS 391 HA -0.22 0.14 0.55 -0.75 4.32 4.04 2acwA1 LYS 391 HB2 -1.13 -0.01 0.04 -0.04 1.87 0.72 2acwA1 LYS 391 HB3 -0.41 -0.02 0.08 -0.04 1.79 1.39 2acwA1 LYS 391 HG2 -0.55 0.04 0.16 -0.04 1.46 1.06 2acwA1 LYS 391 HG3 -0.73 -0.04 0.03 -0.04 1.46 0.67 2acwA1 LYS 391 HD2 -0.11 0.01 0.01 -0.04 1.69 1.56 2acwA1 LYS 391 HD3 -0.15 0.03 -0.10 -0.04 1.68 1.42 2acwA1 LYS 391 HE2 -0.04 -0.04 -0.02 -0.04 2.99 2.84 2acwA1 LYS 391 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.98 2acwA1 GLU 392 H -0.44 0.22 -0.06 -0.55 8.60 7.78 2acwA1 GLU 392 HA -0.22 0.21 0.96 -0.75 4.29 4.48 2acwA1 GLU 392 HB2 -0.49 -0.11 0.07 -0.04 2.09 1.52 2acwA1 GLU 392 HB3 -1.02 0.06 0.25 -0.04 1.99 1.25 2acwA1 GLU 392 HG2 -0.43 0.08 -0.08 -0.04 2.34 1.87 2acwA1 GLU 392 HG3 -0.20 0.02 0.06 -0.04 2.34 2.17 2acwA1 TRP 393 H -0.36 0.51 0.17 -0.55 7.97 7.74 2acwA1 TRP 393 HA 0.00 0.18 0.66 -0.75 4.62 4.71 2acwA1 TRP 393 HB2 0.03 -0.04 0.07 -0.04 3.23 3.26 2acwA1 TRP 393 HB3 0.04 0.05 0.10 -0.04 3.23 3.37 2acwA1 TRP 393 HD1 0.00 0.10 -0.05 -0.04 7.22 7.23 2acwA1 TRP 393 HE1 -0.02 0.09 0.04 -0.04 10.20 10.26 2acwA1 TRP 393 HE3 0.10 0.04 -0.06 -0.04 7.59 7.62 2acwA1 TRP 393 HZ2 0.00 -0.09 -0.05 -0.04 7.44 7.26 2acwA1 TRP 393 HZ3 0.34 -0.00 -0.04 -0.04 7.13 7.38 2acwA1 TRP 393 HH2 0.13 -0.14 -0.02 -0.04 7.19 7.12 2acwA1 GLY 394 H 0.03 0.03 -0.41 -0.55 8.43 7.53 2acwA1 GLY 394 HA2 0.04 0.18 0.40 -0.51 4.01 4.11 2acwA1 GLY 394 HA3 0.06 0.01 0.29 -0.51 4.01 3.86 2acwA1 VAL 395 H 0.20 0.20 -0.15 -0.55 8.24 7.95 2acwA1 VAL 395 HA 0.09 0.21 0.77 -0.75 4.13 4.45 2acwA1 VAL 395 HB 0.09 0.00 0.08 -0.04 2.12 2.25 2acwA1 VAL 395 HG13 0.15 0.01 -0.16 -0.04 0.97 0.94 2acwA1 VAL 395 HG23 0.23 -0.03 -0.11 -0.04 0.95 1.00 2acwA1 GLY 396 H 0.09 0.28 -0.02 -0.55 8.43 8.24 2acwA1 GLY 396 HA2 0.07 0.18 0.82 -0.51 4.01 4.56 2acwA1 GLY 396 HA3 0.08 -0.06 0.28 -0.51 4.01 3.80 2acwA1 LEU 397 H 0.05 0.53 0.31 -0.55 8.37 8.71 2acwA1 LEU 397 HA 0.02 0.15 0.87 -0.75 4.35 4.64 2acwA1 LEU 397 HB2 0.04 -0.00 0.06 -0.04 1.64 1.69 2acwA1 LEU 397 HB3 0.02 0.04 0.00 -0.04 1.64 1.66 2acwA1 LEU 397 HG 0.07 0.02 -0.14 -0.04 1.64 1.55 2acwA1 LEU 397 HD13 0.05 0.05 -0.23 -0.04 0.93 0.76 2acwA1 LEU 397 HD23 0.04 0.01 -0.08 -0.04 0.89 0.82 2acwA1 GLY 398 H -0.00 0.20 0.13 -0.55 8.43 8.20 2acwA1 GLY 398 HA2 -0.00 0.07 0.77 -0.51 4.01 4.35 2acwA1 GLY 398 HA3 -0.01 -0.00 0.21 -0.51 4.01 3.70 2acwA1 LEU 399 H -0.06 0.23 0.15 -0.55 8.37 8.14 2acwA1 LEU 399 HA -0.13 0.16 0.71 -0.75 4.35 4.33 2acwA1 LEU 399 HB2 -0.14 -0.00 -0.08 -0.04 1.64 1.38 2acwA1 LEU 399 HB3 -0.25 0.31 0.18 -0.04 1.64 1.84 2acwA1 LEU 399 HG -0.59 -0.06 -0.25 -0.04 1.64 0.69 2acwA1 LEU 399 HD13 -0.26 -0.02 -0.12 -0.04 0.93 0.49 2acwA1 LEU 399 HD23 -0.93 -0.01 -0.10 -0.04 0.89 -0.19 2acwA1 ARG 400 H -0.13 0.37 0.14 -0.55 8.46 8.28 2acwA1 ARG 400 HA -0.07 0.10 0.57 -0.75 4.34 4.18 2acwA1 ARG 400 HB2 -0.32 0.06 0.10 -0.04 1.90 1.70 2acwA1 ARG 400 HB3 -0.01 -0.13 0.02 -0.04 1.80 1.64 2acwA1 ARG 400 HG2 -0.37 0.06 -0.60 -0.04 1.67 0.72 2acwA1 ARG 400 HG3 -0.34 -0.02 -0.09 -0.04 1.67 1.18 2acwA1 ARG 400 HD2 -0.06 -0.11 0.09 -0.04 3.22 3.10 2acwA1 ARG 400 HD3 -0.13 0.19 0.08 -0.04 3.22 3.33 2acwA1 VAL 401 H 0.02 0.22 0.03 -0.55 8.24 7.96 2acwA1 VAL 401 HA 0.08 0.16 0.63 -0.75 4.13 4.25 2acwA1 VAL 401 HB 0.06 -0.00 -0.04 -0.04 2.12 2.10 2acwA1 VAL 401 HG13 0.10 0.01 -0.14 -0.04 0.97 0.91 2acwA1 VAL 401 HG23 0.18 0.00 -0.08 -0.04 0.95 1.02 2acwA1 ASP 402 H 0.07 -0.04 -0.25 -0.55 8.40 7.63 2acwA1 ASP 402 HA 0.08 0.29 0.76 -0.75 4.63 5.01 2acwA1 ASP 402 HB2 0.03 0.14 0.03 -0.04 2.71 2.88 2acwA1 ASP 402 HB3 0.05 -0.04 -0.27 -0.04 2.70 2.39 2acwA1 TYR 403 H 0.21 0.05 -0.26 -0.55 8.29 7.75 2acwA1 TYR 403 HA 0.07 -0.00 0.37 -0.75 4.56 4.24 2acwA1 TYR 403 HB2 -0.01 -0.10 0.02 -0.04 3.06 2.93 2acwA1 TYR 403 HB3 0.20 0.17 -0.01 -0.04 2.98 3.30 2acwA1 TYR 403 HD2 0.25 0.21 -0.09 -0.04 7.15 7.47 2acwA1 TYR 403 HE2 0.31 0.02 -0.11 -0.04 6.85 7.03 2acwA1 ARG 404 H -0.51 0.17 0.17 -0.55 8.46 7.73 2acwA1 ARG 404 HA -0.02 0.24 0.58 -0.75 4.34 4.38 2acwA1 ARG 404 HB2 0.02 -0.15 0.14 -0.04 1.90 1.87 2acwA1 ARG 404 HB3 0.04 0.12 -0.25 -0.04 1.80 1.68 2acwA1 ARG 404 HG2 -0.09 -0.10 -0.14 -0.04 1.67 1.30 2acwA1 ARG 404 HG3 -0.04 0.07 -0.21 -0.04 1.67 1.45 2acwA1 ARG 404 HD2 0.02 0.26 -0.16 -0.04 3.22 3.30 2acwA1 ARG 404 HD3 -0.03 -0.05 -0.09 -0.04 3.22 3.01 2acwA1 LYS 405 H 0.02 0.17 0.17 -0.55 8.42 8.22 2acwA1 LYS 405 HA -0.02 -0.03 0.46 -0.75 4.32 3.97 2acwA1 LYS 405 HB2 0.03 -0.03 0.22 -0.04 1.87 2.05 2acwA1 LYS 405 HB3 0.01 0.06 0.04 -0.04 1.79 1.85 2acwA1 LYS 405 HG2 0.03 0.01 0.06 -0.04 1.46 1.51 2acwA1 LYS 405 HG3 0.03 0.02 0.07 -0.04 1.46 1.54 2acwA1 LYS 405 HD2 0.11 0.01 -0.00 -0.04 1.69 1.76 2acwA1 LYS 405 HD3 0.12 -0.04 0.06 -0.04 1.68 1.78 2acwA1 LYS 405 HE2 0.13 -0.07 -0.06 -0.04 2.99 2.96 2acwA1 LYS 405 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 2acwA1 GLY 406 H -0.04 0.06 0.29 -0.55 8.43 8.19 2acwA1 GLY 406 HA2 -0.02 -0.03 0.31 -0.51 4.01 3.77 2acwA1 GLY 406 HA3 -0.04 0.19 0.81 -0.51 4.01 4.46 2acwA1 SER 407 H -0.17 0.14 0.19 -0.55 8.46 8.08 2acwA1 SER 407 HA -0.05 0.15 0.78 -0.75 4.49 4.62 2acwA1 SER 407 HB2 -0.57 -0.01 0.12 -0.04 3.95 3.46 2acwA1 SER 407 HB3 -0.01 0.02 0.06 -0.04 3.93 3.96 2acwA1 ASP 408 H 0.02 0.10 0.12 -0.55 8.40 8.10 2acwA1 ASP 408 HA 0.04 0.01 0.37 -0.75 4.63 4.29 2acwA1 ASP 408 HB2 0.02 -0.02 0.05 -0.04 2.71 2.72 2acwA1 ASP 408 HB3 0.01 0.07 0.04 -0.04 2.70 2.78 2acwA1 VAL 409 H 0.04 0.05 0.14 -0.55 8.24 7.92 2acwA1 VAL 409 HA 0.12 0.06 0.45 -0.75 4.13 4.00 2acwA1 VAL 409 HB 0.01 -0.01 -0.03 -0.04 2.12 2.05 2acwA1 VAL 409 HG13 0.03 -0.01 0.05 -0.04 0.97 1.00 2acwA1 VAL 409 HG23 -0.02 -0.00 -0.27 -0.04 0.95 0.62 2acwA1 VAL 410 H 0.01 0.13 0.14 -0.55 8.24 7.96 2acwA1 VAL 410 HA -0.13 0.09 0.58 -0.75 4.13 3.91 2acwA1 VAL 410 HB -0.39 -0.03 0.10 -0.04 2.12 1.76 2acwA1 VAL 410 HG13 -0.50 0.02 -0.17 -0.04 0.97 0.28 2acwA1 VAL 410 HG23 -0.47 0.02 -0.03 -0.04 0.95 0.44 2acwA1 ALA 411 H -0.10 0.16 0.12 -0.55 8.40 8.04 2acwA1 ALA 411 HA -0.08 0.12 0.46 -0.75 4.34 4.09 2acwA1 ALA 411 HB3 -0.06 0.02 0.08 -0.04 1.41 1.40 2acwA1 ALA 412 H -0.10 0.18 0.18 -0.55 8.40 8.11 2acwA1 ALA 412 HA -0.12 0.14 0.40 -0.75 4.34 4.00 2acwA1 ALA 412 HB3 -0.17 0.05 0.08 -0.04 1.41 1.32 2acwA1 GLU 413 H -0.07 0.07 -0.20 -0.55 8.60 7.86 2acwA1 GLU 413 HA -0.02 0.13 0.38 -0.75 4.29 4.02 2acwA1 GLU 413 HB2 -0.04 -0.07 0.02 -0.04 2.09 1.96 2acwA1 GLU 413 HB3 -0.03 0.08 -0.04 -0.04 1.99 1.96 2acwA1 GLU 413 HG2 -0.01 0.05 0.00 -0.04 2.34 2.33 2acwA1 GLU 413 HG3 0.00 0.07 0.02 -0.04 2.34 2.39 2acwA1 GLU 414 H -0.09 0.16 -0.29 -0.55 8.60 7.84 2acwA1 GLU 414 HA -0.08 0.10 0.47 -0.75 4.29 4.03 2acwA1 GLU 414 HB2 -0.10 -0.10 0.09 -0.04 2.09 1.94 2acwA1 GLU 414 HB3 -0.16 0.07 0.05 -0.04 1.99 1.90 2acwA1 GLU 414 HG2 -0.16 0.06 -0.05 -0.04 2.34 2.15 2acwA1 GLU 414 HG3 -0.10 0.01 0.04 -0.04 2.34 2.26 2acwA1 ILE 415 H -0.13 0.43 -0.10 -0.55 8.25 7.90 2acwA1 ILE 415 HA -0.15 0.04 0.33 -0.75 4.18 3.65 2acwA1 ILE 415 HB -0.11 0.02 0.10 -0.04 1.89 1.85 2acwA1 ILE 415 HG12 -0.21 -0.01 -0.10 -0.04 1.49 1.13 2acwA1 ILE 415 HG13 -0.23 -0.01 -0.21 -0.04 1.21 0.72 2acwA1 ILE 415 HG23 -0.07 0.02 -0.22 -0.04 0.93 0.62 2acwA1 ILE 415 HD13 -0.04 -0.01 -0.27 -0.04 0.88 0.51 2acwA1 GLU 416 H -0.06 0.74 -0.06 -0.55 8.60 8.67 2acwA1 GLU 416 HA -0.01 0.10 0.38 -0.75 4.29 4.01 2acwA1 GLU 416 HB2 -0.02 0.08 0.14 -0.04 2.09 2.25 2acwA1 GLU 416 HB3 -0.00 0.03 0.08 -0.04 1.99 2.05 2acwA1 GLU 416 HG2 0.04 0.01 -0.14 -0.04 2.34 2.20 2acwA1 GLU 416 HG3 0.06 0.07 -0.10 -0.04 2.34 2.32 2acwA1 LYS 417 H -0.03 0.39 -0.26 -0.55 8.42 7.96 2acwA1 LYS 417 HA -0.00 0.04 0.42 -0.75 4.32 4.02 2acwA1 LYS 417 HB2 -0.02 0.04 0.14 -0.04 1.87 1.99 2acwA1 LYS 417 HB3 -0.04 0.09 0.13 -0.04 1.79 1.93 2acwA1 LYS 417 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.46 2acwA1 LYS 417 HG3 -0.02 -0.04 0.02 -0.04 1.46 1.38 2acwA1 LYS 417 HD2 -0.03 0.01 -0.07 -0.04 1.69 1.55 2acwA1 LYS 417 HD3 -0.02 0.01 -0.29 -0.04 1.68 1.34 2acwA1 LYS 417 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 2acwA1 LYS 417 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2acwA1 GLY 418 H -0.05 0.37 -0.35 -0.55 8.43 7.86 2acwA1 GLY 418 HA2 -0.02 0.03 0.43 -0.51 4.01 3.95 2acwA1 GLY 418 HA3 -0.05 0.01 0.27 -0.51 4.01 3.74 2acwA1 LEU 419 H -0.00 0.54 -0.15 -0.55 8.37 8.21 2acwA1 LEU 419 HA 0.05 -0.02 0.37 -0.75 4.35 4.00 2acwA1 LEU 419 HB2 0.02 0.14 0.18 -0.04 1.64 1.94 2acwA1 LEU 419 HB3 0.06 0.03 -0.06 -0.04 1.64 1.62 2acwA1 LEU 419 HG 0.00 0.05 -0.04 -0.04 1.64 1.61 2acwA1 LEU 419 HD13 -0.02 -0.01 -0.20 -0.04 0.93 0.65 2acwA1 LEU 419 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.79 2acwA1 LYS 420 H 0.03 0.55 -0.00 -0.55 8.42 8.44 2acwA1 LYS 420 HA 0.04 0.08 0.32 -0.75 4.32 4.01 2acwA1 LYS 420 HB2 0.02 0.00 0.06 -0.04 1.87 1.91 2acwA1 LYS 420 HB3 0.02 -0.04 -0.00 -0.04 1.79 1.73 2acwA1 LYS 420 HG2 0.04 0.09 0.07 -0.04 1.46 1.62 2acwA1 LYS 420 HG3 0.03 0.21 0.14 -0.04 1.46 1.79 2acwA1 LYS 420 HD2 0.01 -0.08 -0.05 -0.04 1.69 1.54 2acwA1 LYS 420 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 2acwA1 LYS 420 HE2 0.03 0.14 0.02 -0.04 2.99 3.15 2acwA1 LYS 420 HE3 0.03 -0.05 -0.09 -0.04 2.99 2.84 2acwA1 ASP 421 H 0.02 0.33 -0.47 -0.55 8.40 7.73 2acwA1 ASP 421 HA 0.02 0.02 0.46 -0.75 4.63 4.37 2acwA1 ASP 421 HB2 0.02 0.12 0.12 -0.04 2.71 2.93 2acwA1 ASP 421 HB3 0.02 -0.09 0.01 -0.04 2.70 2.60 2acwA1 LEU 422 H 0.05 0.47 -0.12 -0.55 8.37 8.22 2acwA1 LEU 422 HA 0.12 -0.08 0.33 -0.75 4.35 3.97 2acwA1 LEU 422 HB2 0.07 -0.06 0.05 -0.04 1.64 1.67 2acwA1 LEU 422 HB3 0.09 0.15 0.12 -0.04 1.64 1.96 2acwA1 LEU 422 HG 0.13 0.17 -0.29 -0.04 1.64 1.61 2acwA1 LEU 422 HD13 0.10 -0.01 -0.25 -0.04 0.93 0.73 2acwA1 LEU 422 HD23 0.12 -0.08 -0.15 -0.04 0.89 0.74 2acwA1 MET 423 H 0.08 0.53 -0.24 -0.55 8.47 8.29 2acwA1 MET 423 HA 0.15 0.20 0.51 -0.75 4.52 4.63 2acwA1 MET 423 HB2 0.07 -0.01 -0.01 -0.04 2.15 2.16 2acwA1 MET 423 HB3 0.08 0.03 0.11 -0.04 2.03 2.21 2acwA1 MET 423 HG2 0.09 0.13 -0.07 -0.04 2.63 2.74 2acwA1 MET 423 HG3 0.10 -0.03 -0.12 -0.04 2.56 2.47 2acwA1 MET 423 HE3 0.10 0.03 -0.25 -0.04 2.10 1.93 2acwA1 ASP 424 H 0.02 0.42 -0.70 -0.55 8.40 7.59 2acwA1 ASP 424 HA -0.04 -0.00 0.58 -0.75 4.63 4.41 2acwA1 ASP 424 HB2 -0.02 0.16 0.15 -0.04 2.71 2.96 2acwA1 ASP 424 HB3 -0.07 -0.02 0.06 -0.04 2.70 2.63 2acwA1 LYS 425 H -0.07 0.18 0.23 -0.55 8.42 8.20 2acwA1 LYS 425 HA -0.19 0.13 0.37 -0.75 4.32 3.89 2acwA1 LYS 425 HB2 -0.03 0.10 0.18 -0.04 1.87 2.08 2acwA1 LYS 425 HB3 -0.05 -0.10 0.12 -0.04 1.79 1.72 2acwA1 LYS 425 HG2 -0.01 0.06 0.09 -0.04 1.46 1.56 2acwA1 LYS 425 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.42 2acwA1 LYS 425 HD2 -0.03 -0.05 -0.16 -0.04 1.69 1.41 2acwA1 LYS 425 HD3 -0.05 0.02 -0.44 -0.04 1.68 1.17 2acwA1 LYS 425 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2acwA1 LYS 425 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.86 2acwA1 ASP 426 H -0.10 0.05 -0.34 -0.55 8.40 7.46 2acwA1 ASP 426 HA -0.06 0.19 0.80 -0.75 4.63 4.80 2acwA1 ASP 426 HB2 -0.04 -0.02 0.17 -0.04 2.71 2.78 2acwA1 ASP 426 HB3 -0.03 -0.02 0.10 -0.04 2.70 2.71 2acwA1 SER 427 H -0.18 0.42 -0.11 -0.55 8.46 8.04 2acwA1 SER 427 HA -0.01 0.12 0.95 -0.75 4.49 4.79 2acwA1 SER 427 HB2 -0.07 0.21 0.02 -0.04 3.95 4.07 2acwA1 SER 427 HB3 0.01 0.04 0.13 -0.04 3.93 4.07 2acwA1 ILE 428 H 0.03 0.19 0.14 -0.55 8.25 8.07 2acwA1 ILE 428 HA 0.04 0.06 0.37 -0.75 4.18 3.90 2acwA1 ILE 428 HB 0.03 0.01 0.15 -0.04 1.89 2.03 2acwA1 ILE 428 HG12 0.03 0.01 0.02 -0.04 1.49 1.50 2acwA1 ILE 428 HG13 0.04 0.05 -0.08 -0.04 1.21 1.17 2acwA1 ILE 428 HG23 0.04 0.03 0.03 -0.04 0.93 0.98 2acwA1 ILE 428 HD13 0.03 -0.00 0.06 -0.04 0.88 0.93 2acwA1 VAL 429 H 0.10 0.05 -0.26 -0.55 8.24 7.58 2acwA1 VAL 429 HA 0.08 0.21 0.43 -0.75 4.13 4.10 2acwA1 VAL 429 HB 0.07 0.06 -0.20 -0.04 2.12 2.01 2acwA1 VAL 429 HG13 0.07 0.05 -0.16 -0.04 0.97 0.88 2acwA1 VAL 429 HG23 0.21 -0.01 -0.11 -0.04 0.95 1.00 2acwA1 HIS 430 H 0.32 0.26 -0.20 -0.55 8.41 8.24 2acwA1 HIS 430 HA 0.04 0.07 0.42 -0.75 4.63 4.41 2acwA1 HIS 430 HB2 0.03 0.12 0.24 -0.04 3.26 3.61 2acwA1 HIS 430 HB3 0.02 -0.01 0.08 -0.04 3.20 3.25 2acwA1 HIS 430 HD2 0.03 -0.04 0.07 -0.04 6.97 6.99 2acwA1 HIS 430 HE1 0.05 0.33 0.13 -0.04 7.75 8.21 2acwA1 LYS 431 H 0.11 0.31 -0.15 -0.55 8.42 8.13 2acwA1 LYS 431 HA 0.05 0.06 0.50 -0.75 4.32 4.18 2acwA1 LYS 431 HB2 0.05 0.00 0.13 -0.04 1.87 2.01 2acwA1 LYS 431 HB3 0.05 0.11 0.12 -0.04 1.79 2.02 2acwA1 LYS 431 HG2 0.03 -0.02 -0.04 -0.04 1.46 1.38 2acwA1 LYS 431 HG3 0.03 -0.02 0.10 -0.04 1.46 1.54 2acwA1 LYS 431 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 2acwA1 LYS 431 HD3 0.03 0.01 0.03 -0.04 1.68 1.70 2acwA1 LYS 431 HE2 0.02 -0.04 0.01 -0.04 2.99 2.94 2acwA1 LYS 431 HE3 0.03 0.06 0.03 -0.04 2.99 3.07 2acwA1 LYS 432 H 0.06 0.35 -0.17 -0.55 8.42 8.10 2acwA1 LYS 432 HA 0.04 -0.01 0.55 -0.75 4.32 4.15 2acwA1 LYS 432 HB2 0.06 -0.05 0.13 -0.04 1.87 1.96 2acwA1 LYS 432 HB3 0.07 0.20 0.21 -0.04 1.79 2.23 2acwA1 LYS 432 HG2 0.10 0.25 -0.07 -0.04 1.46 1.70 2acwA1 LYS 432 HG3 0.08 -0.14 -0.06 -0.04 1.46 1.30 2acwA1 LYS 432 HD2 0.06 -0.10 0.09 -0.04 1.69 1.70 2acwA1 LYS 432 HD3 0.07 -0.04 0.03 -0.04 1.68 1.70 2acwA1 LYS 432 HE2 0.09 -0.09 0.04 -0.04 2.99 2.99 2acwA1 LYS 432 HE3 0.14 0.29 0.09 -0.04 2.99 3.47 2acwA1 VAL 433 H 0.03 0.56 -0.12 -0.55 8.24 8.15 2acwA1 VAL 433 HA 0.02 -0.00 0.54 -0.75 4.13 3.94 2acwA1 VAL 433 HB -0.05 0.18 0.13 -0.04 2.12 2.34 2acwA1 VAL 433 HG13 -0.02 -0.01 -0.37 -0.04 0.97 0.53 2acwA1 VAL 433 HG23 -0.01 0.03 0.00 -0.04 0.95 0.93 2acwA1 GLN 434 H 0.00 0.43 -0.07 -0.55 8.47 8.29 2acwA1 GLN 434 HA -0.03 0.11 0.56 -0.75 4.36 4.25 2acwA1 GLN 434 HB2 0.01 0.13 0.20 -0.04 2.15 2.46 2acwA1 GLN 434 HB3 -0.01 -0.05 0.00 -0.04 2.02 1.91 2acwA1 GLN 434 HG2 0.00 -0.01 0.07 -0.04 2.40 2.42 2acwA1 GLN 434 HG3 -0.02 -0.04 0.09 -0.04 2.39 2.37 2acwA1 GLN 434 HE21 -0.01 0.42 0.15 -0.04 6.97 7.48 2acwA1 GLN 434 HE22 -0.02 -0.09 0.05 -0.04 7.69 7.59 2acwA1 GLU 435 H 0.00 0.33 -0.29 -0.55 8.60 8.10 2acwA1 GLU 435 HA -0.02 0.04 0.55 -0.75 4.29 4.12 2acwA1 GLU 435 HB2 0.02 0.15 0.13 -0.04 2.09 2.35 2acwA1 GLU 435 HB3 0.01 -0.08 0.09 -0.04 1.99 1.98 2acwA1 GLU 435 HG2 0.01 -0.08 0.06 -0.04 2.34 2.29 2acwA1 GLU 435 HG3 0.01 0.30 0.17 -0.04 2.34 2.79 2acwA1 MET 436 H -0.00 0.29 -0.42 -0.55 8.47 7.80 2acwA1 MET 436 HA 0.03 -0.02 0.53 -0.75 4.52 4.30 2acwA1 MET 436 HB2 0.02 0.19 0.18 -0.04 2.15 2.51 2acwA1 MET 436 HB3 0.00 0.21 0.19 -0.04 2.03 2.39 2acwA1 MET 436 HG2 -0.03 -0.03 0.01 -0.04 2.63 2.54 2acwA1 MET 436 HG3 0.03 -0.04 -0.09 -0.04 2.56 2.42 2acwA1 MET 436 HE3 -0.16 0.02 0.03 -0.04 2.10 1.96 2acwA1 LYS 437 H -0.05 0.54 -0.04 -0.55 8.42 8.31 2acwA1 LYS 437 HA -0.17 0.29 0.47 -0.75 4.32 4.16 2acwA1 LYS 437 HB2 -0.08 0.04 0.19 -0.04 1.87 1.98 2acwA1 LYS 437 HB3 -0.10 0.04 0.23 -0.04 1.79 1.91 2acwA1 LYS 437 HG2 -0.27 -0.11 -0.20 -0.04 1.46 0.84 2acwA1 LYS 437 HG3 -0.27 0.23 -0.09 -0.04 1.46 1.28 2acwA1 LYS 437 HD2 -0.06 0.05 -0.22 -0.04 1.69 1.42 2acwA1 LYS 437 HD3 -0.10 -0.07 -0.02 -0.04 1.68 1.45 2acwA1 LYS 437 HE2 -0.11 0.03 -0.11 -0.04 2.99 2.76 2acwA1 LYS 437 HE3 -0.04 0.03 -0.09 -0.04 2.99 2.84 2acwA1 GLU 438 H -0.10 0.50 -0.22 -0.55 8.60 8.23 2acwA1 GLU 438 HA -0.20 0.04 0.38 -0.75 4.29 3.76 2acwA1 GLU 438 HB2 -0.06 0.07 0.16 -0.04 2.09 2.22 2acwA1 GLU 438 HB3 -0.08 -0.08 0.01 -0.04 1.99 1.80 2acwA1 GLU 438 HG2 -0.10 -0.05 0.05 -0.04 2.34 2.20 2acwA1 GLU 438 HG3 -0.08 0.28 0.15 -0.04 2.34 2.65 2acwA1 MET 439 H -0.06 0.51 -0.21 -0.55 8.47 8.16 2acwA1 MET 439 HA -0.04 -0.02 0.45 -0.75 4.52 4.15 2acwA1 MET 439 HB2 0.07 0.15 0.21 -0.04 2.15 2.54 2acwA1 MET 439 HB3 0.19 -0.18 -0.02 -0.04 2.03 1.99 2acwA1 MET 439 HG2 0.04 -0.10 0.08 -0.04 2.63 2.61 2acwA1 MET 439 HG3 0.02 0.15 0.13 -0.04 2.56 2.81 2acwA1 MET 439 HE3 0.03 -0.00 -0.09 -0.04 2.10 2.00 2acwA1 SER 440 H -0.23 0.78 -0.13 -0.55 8.46 8.33 2acwA1 SER 440 HA -1.44 -0.13 0.38 -0.75 4.49 2.54 2acwA1 SER 440 HB2 -0.53 -0.16 0.04 -0.04 3.95 3.27 2acwA1 SER 440 HB3 -0.33 0.03 0.05 -0.04 3.93 3.63 2acwA1 ARG 441 H -0.37 0.45 -0.36 -0.55 8.46 7.63 2acwA1 ARG 441 HA -0.37 0.09 0.68 -0.75 4.34 3.97 2acwA1 ARG 441 HB2 -0.45 0.12 0.15 -0.04 1.90 1.67 2acwA1 ARG 441 HB3 -0.50 -0.08 0.03 -0.04 1.80 1.20 2acwA1 ARG 441 HG2 -2.81 -0.10 0.00 -0.04 1.67 -1.28 2acwA1 ARG 441 HG3 -1.08 0.25 0.08 -0.04 1.67 0.87 2acwA1 ARG 441 HD2 -0.64 -0.01 -0.01 -0.04 3.22 2.52 2acwA1 ARG 441 HD3 -0.80 -0.10 0.00 -0.04 3.22 2.28 2acwA1 ASN 442 H -0.17 0.48 -0.02 -0.55 8.53 8.28 2acwA1 ASN 442 HA -0.06 0.07 0.50 -0.75 4.76 4.52 2acwA1 ASN 442 HB2 -0.05 0.05 0.15 -0.04 2.88 2.99 2acwA1 ASN 442 HB3 -0.03 -0.06 0.07 -0.04 2.79 2.73 2acwA1 ASN 442 HD21 -0.06 -0.04 -0.04 -0.04 7.03 6.84 2acwA1 ASN 442 HD22 -0.04 -0.07 -0.03 -0.04 7.74 7.55 2acwA1 ALA 443 H -0.13 0.42 -0.27 -0.55 8.40 7.87 2acwA1 ALA 443 HA 0.03 -0.23 0.44 -0.75 4.34 3.83 2acwA1 ALA 443 HB3 -0.07 0.06 0.14 -0.04 1.41 1.50 2acwA1 VAL 444 H 0.04 0.34 -0.57 -0.55 8.24 7.49 2acwA1 VAL 444 HA 0.05 0.09 0.99 -0.75 4.13 4.51 2acwA1 VAL 444 HB 0.08 -0.03 0.12 -0.04 2.12 2.24 2acwA1 VAL 444 HG13 0.05 0.01 -0.33 -0.04 0.97 0.66 2acwA1 VAL 444 HG23 0.22 0.02 -0.02 -0.04 0.95 1.13 2acwA1 VAL 445 H 0.02 0.40 -0.10 -0.55 8.24 8.02 2acwA1 VAL 445 HA 0.05 0.12 0.76 -0.75 4.13 4.30 2acwA1 VAL 445 HB 0.01 -0.06 0.13 -0.04 2.12 2.16 2acwA1 VAL 445 HG13 -0.01 0.04 0.04 -0.04 0.97 1.00 2acwA1 VAL 445 HG23 0.00 0.15 -0.08 -0.04 0.95 0.98 2acwA1 ASP 446 H 0.03 0.11 0.13 -0.55 8.40 8.13 2acwA1 ASP 446 HA 0.04 0.03 0.37 -0.75 4.63 4.32 2acwA1 ASP 446 HB2 0.02 -0.01 0.09 -0.04 2.71 2.78 2acwA1 ASP 446 HB3 0.03 0.01 0.03 -0.04 2.70 2.73 2acwA1 GLY 447 H 0.02 0.12 0.15 -0.55 8.43 8.18 2acwA1 GLY 447 HA2 0.02 -0.01 0.34 -0.51 4.01 3.85 2acwA1 GLY 447 HA3 0.02 0.09 0.49 -0.51 4.01 4.09 2acwA1 GLY 448 H 0.02 0.38 -0.31 -0.55 8.43 7.98 2acwA1 GLY 448 HA2 0.02 0.04 0.55 -0.51 4.01 4.12 2acwA1 GLY 448 HA3 0.02 0.29 0.30 -0.51 4.01 4.11 2acwA1 SER 449 H 0.05 0.13 0.21 -0.55 8.46 8.29 2acwA1 SER 449 HA 0.05 0.09 0.38 -0.75 4.49 4.26 2acwA1 SER 449 HB2 0.08 0.00 0.15 -0.04 3.95 4.14 2acwA1 SER 449 HB3 0.07 0.05 0.21 -0.04 3.93 4.22 2acwA1 SER 450 H 0.07 0.35 0.03 -0.55 8.46 8.37 2acwA1 SER 450 HA 0.10 0.19 0.61 -0.75 4.49 4.63 2acwA1 SER 450 HB2 0.07 0.30 -0.10 -0.04 3.95 4.18 2acwA1 SER 450 HB3 0.09 0.03 -0.15 -0.04 3.93 3.86 2acwA1 LEU 451 H 0.02 0.31 -0.10 -0.55 8.37 8.05 2acwA1 LEU 451 HA -0.12 0.10 0.52 -0.75 4.35 4.09 2acwA1 LEU 451 HB2 -0.00 -0.02 0.05 -0.04 1.64 1.63 2acwA1 LEU 451 HB3 -0.06 -0.02 -0.02 -0.04 1.64 1.50 2acwA1 LEU 451 HG 0.02 0.02 -0.10 -0.04 1.64 1.53 2acwA1 LEU 451 HD13 0.06 0.08 -0.56 -0.04 0.93 0.47 2acwA1 LEU 451 HD23 -0.08 0.02 -0.10 -0.04 0.89 0.68 2acwA1 ILE 452 H 0.02 0.64 -0.12 -0.55 8.25 8.24 2acwA1 ILE 452 HA 0.01 0.02 0.42 -0.75 4.18 3.88 2acwA1 ILE 452 HB 0.04 0.10 0.11 -0.04 1.89 2.10 2acwA1 ILE 452 HG12 0.02 -0.06 -0.00 -0.04 1.49 1.40 2acwA1 ILE 452 HG13 0.02 0.14 -0.19 -0.04 1.21 1.13 2acwA1 ILE 452 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.79 2acwA1 ILE 452 HD13 0.02 -0.01 -0.06 -0.04 0.88 0.79 2acwA1 SER 453 H 0.05 0.45 -0.25 -0.55 8.46 8.16 2acwA1 SER 453 HA 0.12 -0.02 0.44 -0.75 4.49 4.27 2acwA1 SER 453 HB2 0.10 0.10 0.26 -0.04 3.95 4.37 2acwA1 SER 453 HB3 0.11 0.18 0.30 -0.04 3.93 4.48 2acwA1 VAL 454 H 0.02 0.68 -0.03 -0.55 8.24 8.35 2acwA1 VAL 454 HA 0.03 -0.03 0.37 -0.75 4.13 3.75 2acwA1 VAL 454 HB -0.01 0.08 0.11 -0.04 2.12 2.26 2acwA1 VAL 454 HG13 -0.32 0.06 -0.06 -0.04 0.97 0.62 2acwA1 VAL 454 HG23 -0.06 -0.02 -0.07 -0.04 0.95 0.76 2acwA1 GLY 455 H -0.02 0.36 -0.53 -0.55 8.43 7.69 2acwA1 GLY 455 HA2 -0.02 0.09 0.47 -0.51 4.01 4.04 2acwA1 GLY 455 HA3 -0.01 0.09 0.30 -0.51 4.01 3.88 2acwA1 LYS 456 H 0.05 0.39 -0.06 -0.55 8.42 8.25 2acwA1 LYS 456 HA 0.05 0.05 0.44 -0.75 4.32 4.11 2acwA1 LYS 456 HB2 0.20 0.09 0.07 -0.04 1.87 2.18 2acwA1 LYS 456 HB3 0.15 -0.02 0.04 -0.04 1.79 1.91 2acwA1 LYS 456 HG2 0.06 -0.03 0.02 -0.04 1.46 1.47 2acwA1 LYS 456 HG3 0.07 0.22 0.10 -0.04 1.46 1.81 2acwA1 LYS 456 HD2 0.09 -0.01 0.00 -0.04 1.69 1.74 2acwA1 LYS 456 HD3 0.06 -0.01 0.00 -0.04 1.68 1.69 2acwA1 LYS 456 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 2acwA1 LYS 456 HE3 0.05 -0.01 -0.07 -0.04 2.99 2.92 2acwA1 LEU 457 H 0.00 0.37 -0.36 -0.55 8.37 7.83 2acwA1 LEU 457 HA -0.44 0.06 0.40 -0.75 4.35 3.61 2acwA1 LEU 457 HB2 -0.37 0.02 0.01 -0.04 1.64 1.26 2acwA1 LEU 457 HB3 -0.14 0.11 0.10 -0.04 1.64 1.67 2acwA1 LEU 457 HG -0.33 0.03 -0.30 -0.04 1.64 1.00 2acwA1 LEU 457 HD13 -1.24 -0.01 -0.12 -0.04 0.93 -0.48 2acwA1 LEU 457 HD23 0.05 -0.02 -0.14 -0.04 0.89 0.74 2acwA1 ILE 458 H -0.09 0.60 -0.09 -0.55 8.25 8.13 2acwA1 ILE 458 HA -0.12 -0.00 0.33 -0.75 4.18 3.63 2acwA1 ILE 458 HB -0.04 0.10 0.13 -0.04 1.89 2.03 2acwA1 ILE 458 HG12 -0.12 -0.08 -0.04 -0.04 1.49 1.21 2acwA1 ILE 458 HG13 -0.11 0.05 0.08 -0.04 1.21 1.19 2acwA1 ILE 458 HG23 -0.05 0.01 -0.16 -0.04 0.93 0.69 2acwA1 ILE 458 HD13 -0.05 -0.01 -0.09 -0.04 0.88 0.69 2acwA1 ASP 459 H -0.02 0.40 -0.40 -0.55 8.40 7.83 2acwA1 ASP 459 HA 0.00 0.04 0.31 -0.75 4.63 4.23 2acwA1 ASP 459 HB2 0.01 0.04 0.09 -0.04 2.71 2.81 2acwA1 ASP 459 HB3 0.03 0.06 0.10 -0.04 2.70 2.85 2acwA1 ASP 460 H 0.00 0.37 -0.36 -0.55 8.40 7.86 2acwA1 ASP 460 HA 0.07 -0.01 0.42 -0.75 4.63 4.36 2acwA1 ASP 460 HB2 0.04 0.14 0.25 -0.04 2.71 3.11 2acwA1 ASP 460 HB3 0.13 -0.01 -0.05 -0.04 2.70 2.73 2acwA1 ILE 461 H -0.07 0.63 -0.05 -0.55 8.25 8.22 2acwA1 ILE 461 HA 0.16 0.02 0.32 -0.75 4.18 3.93 2acwA1 ILE 461 HB -0.11 0.02 0.08 -0.04 1.89 1.84 2acwA1 ILE 461 HG12 -0.92 -0.04 -0.10 -0.04 1.49 0.39 2acwA1 ILE 461 HG13 -0.38 0.17 -0.03 -0.04 1.21 0.93 2acwA1 ILE 461 HG23 -0.01 -0.00 -0.26 -0.04 0.93 0.61 2acwA1 ILE 461 HD13 -0.35 -0.05 -0.21 -0.04 0.88 0.23 2acwA1 THR 462 H -0.01 0.52 -0.16 -0.55 8.28 8.09 2acwA1 THR 462 HA 0.03 0.15 0.62 -0.75 4.39 4.44 2acwA1 THR 462 HB 0.01 0.05 0.13 -0.04 4.32 4.46 2acwA1 THR 462 HG23 -0.02 -0.03 -0.04 -0.04 1.22 1.09 2acwA1 GLY 463 H 0.04 0.18 -0.71 -0.55 8.43 7.39 2acwA1 GLY 463 HA2 0.03 -0.01 0.30 -0.51 4.01 3.82 2acwA1 GLY 463 HA3 0.04 0.04 0.22 -0.51 4.01 3.80