============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 93 rings ring int. center anis. iso. PHE 4 1.000 36.652 10.149 125.885 -99.200 -91.000 PHE 8 1.000 32.432 9.313 124.068 -99.200 -91.000 TRP 10 1.040 33.789 12.946 120.762 -99.200 -91.000 TRP6 10 1.020 34.611 13.349 122.947 -99.200 -91.000 TYR 17 0.840 11.649 31.284 127.400 -99.200 -91.000 TRP 33 1.040 11.072 28.587 132.232 -99.200 -91.000 TRP6 33 1.020 12.378 30.104 133.482 -99.200 -91.000 HIS 34 0.900 5.275 35.210 126.772 -99.200 -91.000 PHE 36 1.000 9.580 32.282 137.091 -99.200 -91.000 HIS 38 0.900 7.326 38.464 128.711 -99.200 -91.000 HIS 55 0.900 18.536 27.620 116.873 -99.200 -91.000 TYR 56 0.840 10.289 30.605 114.985 -99.200 -91.000 TRP 59 1.040 16.105 27.704 110.956 -99.200 -91.000 TRP6 59 1.020 16.601 26.140 109.233 -99.200 -91.000 TYR 74 0.840 21.466 21.334 118.155 -99.200 -91.000 PHE 76 1.000 16.763 19.326 118.016 -99.200 -91.000 TRP 80 1.040 3.204 20.164 125.379 -99.200 -91.000 TRP6 80 1.020 3.353 19.083 127.473 -99.200 -91.000 PHE 98 1.000 12.355 26.538 114.763 -99.200 -91.000 TYR 99 0.840 11.008 22.604 117.269 -99.200 -91.000 PHE 114 1.000 21.491 11.274 121.598 -99.200 -91.000 TYR 118 0.840 8.698 20.072 130.494 -99.200 -91.000 HIS 119 0.900 16.610 21.727 128.760 -99.200 -91.000 TRP 120 1.040 13.720 22.436 132.672 -99.200 -91.000 TRP6 120 1.020 15.493 23.665 133.655 -99.200 -91.000 PHE 124 1.000 -0.413 31.147 131.715 -99.200 -91.000 TRP 132 1.040 5.555 19.572 134.831 -99.200 -91.000 TRP6 132 1.020 5.592 17.575 133.597 -99.200 -91.000 TRP 140 1.040 -3.276 17.156 130.270 -99.200 -91.000 TRP6 140 1.020 -2.815 18.557 132.131 -99.200 -91.000 PHE 141 1.000 6.223 14.354 128.645 -99.200 -91.000 TYR 144 0.840 5.251 17.852 123.686 -99.200 -91.000 PHE 149 1.000 7.703 9.442 121.219 -99.200 -91.000 PHE 152 1.000 9.044 16.725 114.665 -99.200 -91.000 TRP 159 1.040 12.873 10.162 119.864 -99.200 -91.000 TRP6 159 1.020 11.473 12.000 119.336 -99.200 -91.000 TRP 166 1.040 16.130 17.525 142.961 -99.200 -91.000 TRP6 166 1.020 16.982 19.721 143.091 -99.200 -91.000 HIS 173 0.900 6.152 22.796 140.039 -99.200 -91.000 TYR 175 0.840 15.089 24.884 146.223 -99.200 -91.000 HIS 178 0.900 15.064 27.024 137.227 -99.200 -91.000 TYR 186 0.840 2.167 18.706 152.372 -99.200 -91.000 PHE 189 1.000 9.404 15.714 147.987 -99.200 -91.000 HIS 193 0.900 4.031 9.037 142.138 -99.200 -91.000 HIS 199 0.900 10.898 8.125 131.905 -99.200 -91.000 PHE 206 1.000 11.020 5.896 121.336 -99.200 -91.000 PHE 219 1.000 17.331 10.757 136.014 -99.200 -91.000 TYR 223 0.840 32.578 13.718 144.353 -99.200 -91.000 PHE 224 1.000 25.120 16.660 146.484 -99.200 -91.000 PHE 239 1.000 17.769 14.328 152.146 -99.200 -91.000 HIS 241 0.900 24.090 9.287 145.063 -99.200 -91.000 PHE 243 1.000 15.426 16.427 147.662 -99.200 -91.000 TYR 246 0.840 22.605 8.077 139.944 -99.200 -91.000 PHE 249 1.000 13.341 12.391 139.425 -99.200 -91.000 TYR 254 0.840 17.353 1.079 135.884 -99.200 -91.000 TYR 258 0.840 9.191 8.495 144.712 -99.200 -91.000 PHE 265 1.000 12.869 16.167 153.103 -99.200 -91.000 TYR 269 0.840 6.765 17.078 152.813 -99.200 -91.000 TYR 274 0.840 4.893 6.106 147.142 -99.200 -91.000 PHE 287 1.000 19.216 7.947 126.021 -99.200 -91.000 TYR 292 0.840 30.035 16.793 138.239 -99.200 -91.000 TYR 293 0.840 26.199 22.040 134.073 -99.200 -91.000 HIS 296 0.900 27.266 21.519 144.903 -99.200 -91.000 PHE 300 1.000 22.276 16.847 161.832 -99.200 -91.000 PHE 308 1.000 24.436 22.464 149.139 -99.200 -91.000 TRP 320 1.040 26.959 26.904 140.137 -99.200 -91.000 TRP6 320 1.020 26.144 26.550 137.958 -99.200 -91.000 TYR 328 0.840 36.327 7.505 138.712 -99.200 -91.000 TRP 329 1.040 31.707 9.227 144.077 -99.200 -91.000 TRP6 329 1.020 29.381 9.585 144.413 -99.200 -91.000 TYR 338 0.840 19.652 3.075 141.070 -99.200 -91.000 TYR 344 0.840 24.174 8.322 124.720 -99.200 -91.000 PHE 352 1.000 35.245 29.508 133.531 -99.200 -91.000 HIS 363 0.900 42.084 34.991 122.304 -99.200 -91.000 TYR 370 0.840 33.590 22.744 133.961 -99.200 -91.000 HIS 374 0.900 34.454 19.030 134.821 -99.200 -91.000 TRP 379 1.040 40.457 7.752 128.140 -99.200 -91.000 TRP6 379 1.020 42.225 7.145 129.591 -99.200 -91.000 TYR 391 0.840 31.755 15.943 127.592 -99.200 -91.000 PHE 392 1.000 24.772 14.786 123.390 -99.200 -91.000 TRP 394 1.040 24.025 24.564 128.858 -99.200 -91.000 TRP6 394 1.020 21.964 24.031 127.883 -99.200 -91.000 PHE 400 1.000 15.805 33.626 130.005 -99.200 -91.000 TRP 402 1.040 17.254 27.677 132.519 -99.200 -91.000 TRP6 402 1.020 15.450 27.402 131.027 -99.200 -91.000 TYR 406 0.840 19.100 36.799 127.172 -99.200 -91.000 PHE 410 1.000 26.423 27.745 132.215 -99.200 -91.000 TYR 414 0.840 30.627 37.121 123.306 -99.200 -91.000 TYR 417 0.840 22.981 37.408 124.313 -99.200 -91.000 TYR 429 0.840 37.647 28.340 116.032 -99.200 -91.000 TRP 430 1.040 40.957 21.926 123.932 -99.200 -91.000 TRP6 430 1.020 39.248 20.757 125.082 -99.200 -91.000 TYR 431 0.840 33.175 19.316 122.154 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wc3D1 VAL 3 HA -0.17 -0.03 0.25 -0.75 4.13 3.43 2wc3D1 VAL 3 HB -0.09 -0.04 0.06 -0.04 2.12 2.01 2wc3D1 VAL 3 HG13 -0.06 -0.02 0.05 -0.04 0.97 0.90 2wc3D1 VAL 3 HG23 -0.08 -0.00 -0.19 -0.04 0.95 0.63 2wc3D1 LYS 4 H -0.28 0.66 0.18 -0.55 8.42 8.42 2wc3D1 LYS 4 HA -0.90 0.21 1.00 -0.75 4.32 3.88 2wc3D1 LYS 4 HB2 -0.62 -0.17 0.17 -0.04 1.87 1.21 2wc3D1 LYS 4 HB3 -2.27 0.02 0.03 -0.04 1.79 -0.46 2wc3D1 LYS 4 HG2 -2.63 0.10 -0.06 -0.04 1.46 -1.17 2wc3D1 LYS 4 HG3 -0.81 -0.00 -0.59 -0.04 1.46 0.01 2wc3D1 LYS 4 HD2 -0.40 -0.11 -0.02 -0.04 1.69 1.12 2wc3D1 LYS 4 HD3 -0.66 0.03 0.02 -0.04 1.68 1.03 2wc3D1 LYS 4 HE2 -0.47 0.06 -0.05 -0.04 2.99 2.48 2wc3D1 LYS 4 HE3 -0.29 -0.01 -0.08 -0.04 2.99 2.57 2wc3D1 LYS 5 H 0.01 0.17 0.04 -0.55 8.42 8.09 2wc3D1 LYS 5 HA 0.16 0.25 0.85 -0.75 4.32 4.82 2wc3D1 LYS 5 HB2 0.10 -0.10 0.09 -0.04 1.87 1.92 2wc3D1 LYS 5 HB3 0.14 0.12 -0.03 -0.04 1.79 1.98 2wc3D1 LYS 5 HG2 0.05 0.18 -0.03 -0.04 1.46 1.62 2wc3D1 LYS 5 HG3 0.02 -0.12 -0.07 -0.04 1.46 1.25 2wc3D1 PHE 6 H 0.46 0.59 0.34 -0.55 8.34 9.18 2wc3D1 PHE 6 HA 0.10 0.07 0.65 -0.75 4.62 4.69 2wc3D1 PHE 6 HB2 0.07 0.12 0.08 -0.04 3.15 3.37 2wc3D1 PHE 6 HB3 -0.63 0.04 0.06 -0.04 3.06 2.48 2wc3D1 PHE 6 HD2 -0.73 0.10 -0.04 -0.04 7.28 6.57 2wc3D1 PHE 6 HE2 -0.03 -0.07 -0.15 -0.04 7.38 7.09 2wc3D1 PHE 6 HZ 0.16 0.07 -0.05 -0.04 7.32 7.46 2wc3D1 PRO 7 HA 0.07 0.02 0.41 -0.51 4.44 4.43 2wc3D1 PRO 7 HB2 0.11 0.14 -0.07 -0.04 2.28 2.42 2wc3D1 PRO 7 HB3 0.03 -0.00 0.11 -0.04 2.02 2.12 2wc3D1 PRO 7 HG2 0.19 0.05 0.04 -0.04 2.03 2.27 2wc3D1 PRO 7 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 2wc3D1 PRO 7 HD2 -0.10 0.04 0.20 -0.04 3.68 3.78 2wc3D1 PRO 7 HD3 -0.13 0.13 0.14 -0.04 3.65 3.76 2wc3D1 GLU 8 H 0.08 0.07 0.17 -0.55 8.60 8.37 2wc3D1 GLU 8 HA 0.13 0.11 0.66 -0.75 4.29 4.44 2wc3D1 GLU 8 HB2 0.07 0.02 0.13 -0.04 2.09 2.27 2wc3D1 GLU 8 HB3 0.07 -0.02 0.18 -0.04 1.99 2.17 2wc3D1 GLU 8 HG2 0.05 -0.03 0.03 -0.04 2.34 2.35 2wc3D1 GLU 8 HG3 0.06 0.02 -0.12 -0.04 2.34 2.26 2wc3D1 GLY 9 H 0.12 0.17 0.18 -0.55 8.43 8.35 2wc3D1 GLY 9 HA2 0.08 -0.00 0.31 -0.51 4.01 3.88 2wc3D1 GLY 9 HA3 0.07 0.09 0.54 -0.51 4.01 4.19 2wc3D1 PHE 10 H 0.23 0.24 -0.34 -0.55 8.34 7.92 2wc3D1 PHE 10 HA -0.13 0.18 0.48 -0.75 4.62 4.39 2wc3D1 PHE 10 HB2 0.01 0.11 -0.06 -0.04 3.15 3.17 2wc3D1 PHE 10 HB3 -0.08 -0.02 -0.01 -0.04 3.06 2.92 2wc3D1 PHE 10 HD2 -1.05 0.05 -0.23 -0.04 7.28 6.02 2wc3D1 PHE 10 HE2 -1.32 0.01 -0.25 -0.04 7.38 5.78 2wc3D1 PHE 10 HZ -0.28 -0.08 -0.31 -0.04 7.32 6.60 2wc3D1 LEU 11 H -0.99 0.49 0.35 -0.55 8.37 7.67 2wc3D1 LEU 11 HA -0.19 0.12 0.58 -0.75 4.35 4.10 2wc3D1 LEU 11 HB2 -0.15 0.18 0.09 -0.04 1.64 1.71 2wc3D1 LEU 11 HB3 -0.36 -0.15 0.16 -0.04 1.64 1.25 2wc3D1 LEU 11 HG -0.30 -0.12 -0.30 -0.04 1.64 0.88 2wc3D1 LEU 11 HD13 0.01 0.02 -0.12 -0.04 0.93 0.80 2wc3D1 LEU 11 HD23 0.12 -0.01 -0.14 -0.04 0.89 0.82 2wc3D1 TRP 12 H 0.03 0.25 0.23 -0.55 7.97 7.93 2wc3D1 TRP 12 HA -0.10 0.20 0.98 -0.75 4.62 4.94 2wc3D1 TRP 12 HB2 -0.15 -0.01 0.27 -0.04 3.23 3.29 2wc3D1 TRP 12 HB3 -0.19 -0.01 0.10 -0.04 3.23 3.08 2wc3D1 TRP 12 HD1 -0.03 0.10 0.08 -0.04 7.22 7.33 2wc3D1 TRP 12 HE1 0.03 0.08 -0.05 -0.04 10.20 10.21 2wc3D1 TRP 12 HE3 0.26 0.01 -0.00 -0.04 7.59 7.82 2wc3D1 TRP 12 HZ2 -0.85 0.10 -0.29 -0.04 7.44 6.35 2wc3D1 TRP 12 HZ3 -0.39 -0.10 -0.10 -0.04 7.13 6.50 2wc3D1 TRP 12 HH2 -1.48 -0.04 -0.15 -0.04 7.19 5.48 2wc3D1 GLY 13 H -0.15 0.71 0.39 -0.55 8.43 8.84 2wc3D1 GLY 13 HA2 -0.04 0.33 1.05 -0.51 4.01 4.84 2wc3D1 GLY 13 HA3 -0.87 -0.04 0.18 -0.51 4.01 2.77 2wc3D1 VAL 14 H 0.28 0.55 0.34 -0.55 8.24 8.87 2wc3D1 VAL 14 HA 0.19 0.13 0.61 -0.75 4.13 4.31 2wc3D1 VAL 14 HB 0.09 -0.14 0.08 -0.04 2.12 2.11 2wc3D1 VAL 14 HG13 0.17 0.01 -0.06 -0.04 0.97 1.05 2wc3D1 VAL 14 HG23 0.21 0.02 0.01 -0.04 0.95 1.16 2wc3D1 ALA 15 H 0.10 0.55 0.28 -0.55 8.40 8.78 2wc3D1 ALA 15 HA 0.09 0.42 1.08 -0.75 4.34 5.17 2wc3D1 ALA 15 HB3 0.31 0.00 -0.03 -0.04 1.41 1.64 2wc3D1 THR 16 H -0.04 0.72 0.38 -0.55 8.28 8.79 2wc3D1 THR 16 HA -0.80 0.10 0.55 -0.75 4.39 3.49 2wc3D1 THR 16 HB -0.15 -0.12 0.11 -0.04 4.32 4.12 2wc3D1 THR 16 HG23 -0.09 0.00 -0.12 -0.04 1.22 0.97 2wc3D1 ALA 17 H -0.07 0.25 0.14 -0.55 8.40 8.17 2wc3D1 ALA 17 HA -0.08 0.13 0.72 -0.75 4.34 4.37 2wc3D1 ALA 17 HB3 -0.52 0.04 -0.03 -0.04 1.41 0.86 2wc3D1 SER 18 H 0.10 0.20 0.08 -0.55 8.46 8.29 2wc3D1 SER 18 HA 0.22 0.13 0.20 -0.75 4.49 4.29 2wc3D1 SER 18 HB2 0.31 0.05 -0.03 -0.04 3.95 4.24 2wc3D1 SER 18 HB3 0.30 0.32 -0.06 -0.04 3.93 4.45 2wc3D1 TYR 19 H 0.24 0.12 -0.09 -0.55 8.29 8.01 2wc3D1 TYR 19 HA 0.04 0.10 0.30 -0.75 4.56 4.25 2wc3D1 TYR 19 HB2 0.19 -0.04 0.06 -0.04 3.06 3.24 2wc3D1 TYR 19 HB3 0.07 0.06 0.01 -0.04 2.98 3.08 2wc3D1 TYR 19 HD2 -0.06 0.05 -0.12 -0.04 7.15 6.98 2wc3D1 TYR 19 HE2 -0.24 0.05 -0.12 -0.04 6.85 6.50 2wc3D1 GLN 20 H -0.11 0.15 -0.40 -0.55 8.47 7.56 2wc3D1 GLN 20 HA -0.23 0.11 0.46 -0.75 4.36 3.94 2wc3D1 GLN 20 HB2 -0.15 -0.01 0.09 -0.04 2.15 2.04 2wc3D1 GLN 20 HB3 -0.19 -0.03 0.03 -0.04 2.02 1.79 2wc3D1 GLN 20 HG2 -1.30 0.19 0.08 -0.04 2.40 1.32 2wc3D1 GLN 20 HG3 -0.90 -0.14 -0.02 -0.04 2.39 1.29 2wc3D1 GLN 20 HE21 -0.27 -0.04 -0.10 -0.04 6.97 6.52 2wc3D1 GLN 20 HE22 -0.81 0.48 0.05 -0.04 7.69 7.36 2wc3D1 ILE 21 H -0.05 0.34 -0.15 -0.55 8.25 7.84 2wc3D1 ILE 21 HA 0.02 0.15 1.02 -0.75 4.18 4.62 2wc3D1 ILE 21 HB -0.05 0.03 0.03 -0.04 1.89 1.85 2wc3D1 ILE 21 HG12 -0.02 0.11 -0.00 -0.04 1.49 1.53 2wc3D1 ILE 21 HG13 0.06 0.05 -0.26 -0.04 1.21 1.01 2wc3D1 ILE 21 HG23 -0.12 0.00 -0.13 -0.04 0.93 0.64 2wc3D1 ILE 21 HD13 -0.50 -0.00 -0.12 -0.04 0.88 0.21 2wc3D1 GLU 22 H 0.01 0.44 0.14 -0.55 8.60 8.64 2wc3D1 GLU 22 HA 0.27 -0.11 0.18 -0.75 4.29 3.87 2wc3D1 GLU 22 HB2 0.06 0.06 0.13 -0.04 2.09 2.30 2wc3D1 GLU 22 HB3 0.04 0.17 -0.04 -0.04 1.99 2.12 2wc3D1 GLU 22 HG2 0.49 -0.00 -0.09 -0.04 2.34 2.70 2wc3D1 GLU 22 HG3 0.29 -0.05 0.07 -0.04 2.34 2.61 2wc3D1 GLY 23 H -0.14 0.06 -0.07 -0.55 8.43 7.73 2wc3D1 GLY 23 HA2 -0.12 0.26 -0.06 -0.51 4.01 3.58 2wc3D1 GLY 23 HA3 -0.03 0.23 0.47 -0.51 4.01 4.17 2wc3D1 SER 24 H -0.05 0.43 0.29 -0.55 8.46 8.58 2wc3D1 SER 24 HA -0.10 0.00 0.39 -0.75 4.49 4.03 2wc3D1 SER 24 HB2 -0.53 0.14 0.03 -0.04 3.95 3.55 2wc3D1 SER 24 HB3 -0.26 -0.11 0.17 -0.04 3.93 3.70 2wc3D1 PRO 25 HA -0.09 0.14 0.17 -0.51 4.44 4.15 2wc3D1 PRO 25 HB2 -0.04 -0.01 -0.09 -0.04 2.28 2.10 2wc3D1 PRO 25 HB3 0.15 -0.01 -0.04 -0.04 2.02 2.08 2wc3D1 PRO 25 HG2 -0.04 0.02 -0.02 -0.04 2.03 1.96 2wc3D1 PRO 25 HG3 0.21 -0.02 -0.09 -0.04 2.03 2.09 2wc3D1 PRO 25 HD2 -0.03 0.11 0.18 -0.04 3.68 3.91 2wc3D1 PRO 25 HD3 -0.05 0.21 -0.07 -0.04 3.65 3.69 2wc3D1 LEU 26 H -0.13 0.03 -0.42 -0.55 8.37 7.30 2wc3D1 LEU 26 HA -0.13 0.00 0.67 -0.75 4.35 4.14 2wc3D1 LEU 26 HB2 -0.11 0.00 -0.04 -0.04 1.64 1.45 2wc3D1 LEU 26 HB3 -0.10 0.00 0.06 -0.04 1.64 1.55 2wc3D1 LEU 26 HG -0.36 0.00 -0.39 -0.04 1.64 0.84 2wc3D1 LEU 26 HD13 -0.28 -0.02 -0.07 -0.04 0.93 0.52 2wc3D1 LEU 26 HD23 -0.19 0.04 -0.21 -0.04 0.89 0.49 2wc3D1 ALA 27 H -0.23 0.41 -0.36 -0.55 8.40 7.69 2wc3D1 ALA 27 HA -0.06 -0.00 0.42 -0.75 4.34 3.95 2wc3D1 ALA 27 HB3 -0.24 0.03 0.07 -0.04 1.41 1.23 2wc3D1 ASP 28 H 0.01 0.13 0.18 -0.55 8.40 8.17 2wc3D1 ASP 28 HA 0.04 0.02 0.36 -0.75 4.63 4.30 2wc3D1 ASP 28 HB2 0.11 0.15 -0.24 -0.04 2.71 2.69 2wc3D1 ASP 28 HB3 0.09 -0.04 0.12 -0.04 2.70 2.82 2wc3D1 GLY 29 H -0.00 0.13 -0.12 -0.55 8.43 7.89 2wc3D1 GLY 29 HA2 0.01 -0.01 0.28 -0.51 4.01 3.78 2wc3D1 GLY 29 HA3 0.03 0.04 0.41 -0.51 4.01 3.97 2wc3D1 ALA 30 H -0.02 0.31 -0.54 -0.55 8.40 7.60 2wc3D1 ALA 30 HA 0.03 0.11 0.45 -0.75 4.34 4.17 2wc3D1 ALA 30 HB3 -0.04 -0.05 -0.03 -0.04 1.41 1.25 2wc3D1 GLY 31 H 0.03 0.70 0.28 -0.55 8.43 8.89 2wc3D1 GLY 31 HA2 -0.02 0.08 0.79 -0.51 4.01 4.34 2wc3D1 GLY 31 HA3 -0.01 0.18 0.52 -0.51 4.01 4.19 2wc3D1 MET 32 H -0.02 0.12 0.15 -0.55 8.47 8.17 2wc3D1 MET 32 HA -0.11 0.05 0.47 -0.75 4.52 4.18 2wc3D1 MET 32 HB2 0.00 -0.03 0.11 -0.04 2.15 2.20 2wc3D1 MET 32 HB3 -0.03 0.02 0.03 -0.04 2.03 2.01 2wc3D1 MET 32 HG2 -0.25 -0.01 -0.00 -0.04 2.63 2.33 2wc3D1 MET 32 HG3 -0.09 0.05 0.05 -0.04 2.56 2.52 2wc3D1 MET 32 HE3 -0.19 0.00 -0.02 -0.04 2.10 1.86 2wc3D1 SER 33 H 0.13 0.08 0.18 -0.55 8.46 8.30 2wc3D1 SER 33 HA 0.12 0.23 0.94 -0.75 4.49 5.02 2wc3D1 SER 33 HB2 0.22 0.01 -0.04 -0.04 3.95 4.10 2wc3D1 SER 33 HB3 0.19 0.16 0.00 -0.04 3.93 4.25 2wc3D1 ILE 34 H 0.16 0.65 0.13 -0.55 8.25 8.64 2wc3D1 ILE 34 HA 0.21 0.12 0.50 -0.75 4.18 4.26 2wc3D1 ILE 34 HB -0.08 0.03 0.04 -0.04 1.89 1.85 2wc3D1 ILE 34 HG12 0.19 -0.01 0.17 -0.04 1.49 1.80 2wc3D1 ILE 34 HG13 0.01 -0.03 -0.07 -0.04 1.21 1.08 2wc3D1 ILE 34 HG23 0.07 0.05 -0.07 -0.04 0.93 0.94 2wc3D1 ILE 34 HD13 0.08 0.04 -0.11 -0.04 0.88 0.86 2wc3D1 TRP 35 H 0.23 0.05 -0.21 -0.55 7.97 7.49 2wc3D1 TRP 35 HA 0.09 0.19 0.60 -0.75 4.62 4.74 2wc3D1 TRP 35 HB2 -0.35 -0.07 0.03 -0.04 3.23 2.80 2wc3D1 TRP 35 HB3 -1.11 0.03 -0.07 -0.04 3.23 2.04 2wc3D1 TRP 35 HD1 0.11 0.12 -0.15 -0.04 7.22 7.26 2wc3D1 TRP 35 HE1 -0.24 0.09 -0.02 -0.04 10.20 9.99 2wc3D1 TRP 35 HE3 0.43 -0.03 -0.00 -0.04 7.59 7.95 2wc3D1 TRP 35 HZ2 -0.58 0.05 0.04 -0.04 7.44 6.91 2wc3D1 TRP 35 HZ3 0.73 0.15 -0.19 -0.04 7.13 7.79 2wc3D1 TRP 35 HH2 0.43 0.10 -0.02 -0.04 7.19 7.65 2wc3D1 HIS 36 H 0.22 0.01 -0.25 -0.55 8.41 7.85 2wc3D1 HIS 36 HA 0.36 0.05 0.52 -0.75 4.63 4.81 2wc3D1 HIS 36 HB2 0.23 -0.04 0.08 -0.04 3.26 3.50 2wc3D1 HIS 36 HB3 0.08 0.08 0.19 -0.04 3.20 3.51 2wc3D1 HIS 36 HD2 0.29 -0.07 -0.04 -0.04 6.97 7.10 2wc3D1 HIS 36 HE1 -0.27 0.06 -0.07 -0.04 7.75 7.43 2wc3D1 THR 37 H 0.09 0.36 -0.09 -0.55 8.28 8.10 2wc3D1 THR 37 HA -0.15 0.10 0.34 -0.75 4.39 3.92 2wc3D1 THR 37 HB -0.19 0.08 -0.03 -0.04 4.32 4.14 2wc3D1 THR 37 HG23 -0.77 0.00 -0.02 -0.04 1.22 0.39 2wc3D1 PHE 38 H 0.12 0.44 -0.21 -0.55 8.34 8.14 2wc3D1 PHE 38 HA -0.10 0.11 0.36 -0.75 4.62 4.24 2wc3D1 PHE 38 HB2 -0.32 0.01 0.12 -0.04 3.15 2.91 2wc3D1 PHE 38 HB3 -0.48 -0.12 0.16 -0.04 3.06 2.58 2wc3D1 PHE 38 HD2 -0.44 -0.00 -0.22 -0.04 7.28 6.57 2wc3D1 PHE 38 HE2 -0.07 0.09 -0.15 -0.04 7.38 7.21 2wc3D1 PHE 38 HZ -0.05 0.24 -0.24 -0.04 7.32 7.23 2wc3D1 SER 39 H 0.20 0.33 -0.38 -0.55 8.46 8.06 2wc3D1 SER 39 HA 0.06 0.12 0.44 -0.75 4.49 4.36 2wc3D1 SER 39 HB2 0.26 0.15 0.17 -0.04 3.95 4.50 2wc3D1 SER 39 HB3 0.63 -0.07 0.08 -0.04 3.93 4.53 2wc3D1 HIS 40 H 0.04 0.34 -0.27 -0.55 8.41 7.97 2wc3D1 HIS 40 HA -0.06 0.10 0.68 -0.75 4.63 4.60 2wc3D1 HIS 40 HB2 -0.22 0.06 0.08 -0.04 3.26 3.13 2wc3D1 HIS 40 HB3 -0.13 -0.05 0.16 -0.04 3.20 3.14 2wc3D1 HIS 40 HD2 -0.06 0.03 0.02 -0.04 6.97 6.92 2wc3D1 HIS 40 HE1 0.04 -0.16 -0.02 -0.04 7.75 7.56 2wc3D1 THR 41 H -0.11 0.29 -0.71 -0.55 8.28 7.20 2wc3D1 THR 41 HA -0.05 0.11 0.81 -0.75 4.39 4.50 2wc3D1 THR 41 HB -0.25 0.15 0.14 -0.04 4.32 4.32 2wc3D1 THR 41 HG23 -0.09 0.02 -0.07 -0.04 1.22 1.04 2wc3D1 PRO 42 HA -0.04 -0.02 0.43 -0.51 4.44 4.30 2wc3D1 PRO 42 HB2 -0.03 0.02 0.02 -0.04 2.28 2.25 2wc3D1 PRO 42 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.01 2wc3D1 PRO 42 HG2 -0.02 0.01 0.08 -0.04 2.03 2.06 2wc3D1 PRO 42 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 2wc3D1 PRO 42 HD2 -0.03 0.07 0.22 -0.04 3.68 3.90 2wc3D1 PRO 42 HD3 -0.02 0.34 0.11 -0.04 3.65 4.04 2wc3D1 GLY 43 H -0.04 0.09 0.20 -0.55 8.43 8.13 2wc3D1 GLY 43 HA2 -0.02 -0.05 0.30 -0.51 4.01 3.73 2wc3D1 GLY 43 HA3 -0.04 0.19 0.49 -0.51 4.01 4.14 2wc3D1 ASN 44 H -0.13 0.30 -0.08 -0.55 8.53 8.07 2wc3D1 ASN 44 HA -0.12 0.15 0.49 -0.75 4.76 4.52 2wc3D1 ASN 44 HB2 -0.47 0.22 0.12 -0.04 2.88 2.70 2wc3D1 ASN 44 HB3 -0.98 -0.12 -0.09 -0.04 2.79 1.56 2wc3D1 ASN 44 HD21 -0.50 -0.09 -0.01 -0.04 7.03 6.38 2wc3D1 ASN 44 HD22 -0.96 0.55 0.17 -0.04 7.74 7.45 2wc3D1 VAL 45 H -0.01 0.08 0.06 -0.55 8.24 7.82 2wc3D1 VAL 45 HA 0.17 0.22 1.01 -0.75 4.13 4.78 2wc3D1 VAL 45 HB 0.15 0.06 0.07 -0.04 2.12 2.36 2wc3D1 VAL 45 HG13 0.20 0.03 -0.09 -0.04 0.97 1.08 2wc3D1 VAL 45 HG23 0.45 -0.02 -0.16 -0.04 0.95 1.18 2wc3D1 LYS 46 H 0.07 0.79 0.25 -0.55 8.42 8.98 2wc3D1 LYS 46 HA 0.03 -0.01 0.44 -0.75 4.32 4.03 2wc3D1 LYS 46 HB2 0.02 0.21 0.23 -0.04 1.87 2.29 2wc3D1 LYS 46 HB3 -0.01 -0.04 -0.12 -0.04 1.79 1.58 2wc3D1 LYS 46 HG2 0.00 -0.02 0.00 -0.04 1.46 1.40 2wc3D1 LYS 46 HG3 0.01 -0.07 0.07 -0.04 1.46 1.43 2wc3D1 LYS 46 HD2 0.02 0.00 0.03 -0.04 1.69 1.70 2wc3D1 LYS 46 HD3 0.02 0.06 0.05 -0.04 1.68 1.77 2wc3D1 LYS 46 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 2wc3D1 LYS 46 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2wc3D1 ASN 47 H 0.02 0.16 0.21 -0.55 8.53 8.37 2wc3D1 ASN 47 HA 0.02 0.04 0.37 -0.75 4.76 4.43 2wc3D1 ASN 47 HB2 0.04 0.10 -0.12 -0.04 2.88 2.87 2wc3D1 ASN 47 HB3 0.04 0.01 0.17 -0.04 2.79 2.97 2wc3D1 ASN 47 HD21 0.02 0.02 -0.04 -0.04 7.03 6.99 2wc3D1 ASN 47 HD22 0.03 -0.05 -0.10 -0.04 7.74 7.59 2wc3D1 GLY 48 H 0.03 0.46 -0.36 -0.55 8.43 8.02 2wc3D1 GLY 48 HA2 0.02 0.04 0.29 -0.51 4.01 3.85 2wc3D1 GLY 48 HA3 0.02 0.01 0.47 -0.51 4.01 3.99 2wc3D1 ASP 49 H 0.08 0.44 -0.28 -0.55 8.40 8.09 2wc3D1 ASP 49 HA 0.13 0.02 0.43 -0.75 4.63 4.45 2wc3D1 ASP 49 HB2 0.11 0.00 0.05 -0.04 2.71 2.83 2wc3D1 ASP 49 HB3 0.16 -0.02 0.05 -0.04 2.70 2.86 2wc3D1 THR 50 H 0.10 0.10 0.22 -0.55 8.28 8.15 2wc3D1 THR 50 HA -0.03 0.28 0.66 -0.75 4.39 4.55 2wc3D1 THR 50 HB -0.15 -0.11 0.13 -0.04 4.32 4.15 2wc3D1 THR 50 HG23 -0.50 0.11 -0.21 -0.04 1.22 0.58 2wc3D1 GLY 51 H -0.20 0.24 0.05 -0.55 8.43 7.96 2wc3D1 GLY 51 HA2 -0.51 0.15 0.72 -0.51 4.01 3.85 2wc3D1 GLY 51 HA3 -1.32 0.11 0.31 -0.51 4.01 2.61 2wc3D1 ASP 52 H -0.05 0.11 -0.35 -0.55 8.40 7.56 2wc3D1 ASP 52 HA 0.06 0.04 0.44 -0.75 4.63 4.41 2wc3D1 ASP 52 HB2 0.04 0.01 0.05 -0.04 2.71 2.77 2wc3D1 ASP 52 HB3 0.06 0.06 -0.04 -0.04 2.70 2.74 2wc3D1 VAL 53 H -0.03 0.00 -0.22 -0.55 8.24 7.44 2wc3D1 VAL 53 HA -0.02 0.13 0.93 -0.75 4.13 4.43 2wc3D1 VAL 53 HB -0.05 -0.02 0.07 -0.04 2.12 2.08 2wc3D1 VAL 53 HG13 -0.01 0.06 -0.19 -0.04 0.97 0.79 2wc3D1 VAL 53 HG23 -0.00 0.00 -0.12 -0.04 0.95 0.79 2wc3D1 ALA 54 H -0.04 0.02 0.03 -0.55 8.40 7.86 2wc3D1 ALA 54 HA 0.10 0.06 0.30 -0.75 4.34 4.05 2wc3D1 ALA 54 HB3 -0.03 0.09 -0.21 -0.04 1.41 1.22 2wc3D1 CYS 55 H 0.07 0.21 0.15 -0.55 8.50 8.39 2wc3D1 CYS 55 HA 0.10 0.14 0.63 -0.75 4.58 4.70 2wc3D1 CYS 55 HB2 0.08 0.06 0.23 -0.04 2.97 3.30 2wc3D1 CYS 55 HB3 0.05 0.01 0.16 -0.04 2.97 3.14 2wc3D1 ASP 56 H 0.05 0.48 -0.33 -0.55 8.40 8.06 2wc3D1 ASP 56 HA 0.08 0.15 0.35 -0.75 4.63 4.46 2wc3D1 ASP 56 HB2 0.03 0.00 -0.08 -0.04 2.71 2.63 2wc3D1 ASP 56 HB3 0.04 0.15 0.00 -0.04 2.70 2.85 2wc3D1 HIS 57 H 0.22 0.50 -0.13 -0.55 8.41 8.45 2wc3D1 HIS 57 HA 0.12 0.03 0.22 -0.75 4.63 4.25 2wc3D1 HIS 57 HB2 0.10 0.05 -0.11 -0.04 3.26 3.26 2wc3D1 HIS 57 HB3 0.16 -0.08 -0.33 -0.04 3.20 2.91 2wc3D1 HIS 57 HD2 0.36 -0.02 -0.21 -0.04 6.97 7.06 2wc3D1 HIS 57 HE1 0.04 0.08 -0.06 -0.04 7.75 7.77 2wc3D1 TYR 58 H 0.27 0.55 -0.10 -0.55 8.29 8.46 2wc3D1 TYR 58 HA -0.00 0.02 0.36 -0.75 4.56 4.18 2wc3D1 TYR 58 HB2 -0.12 0.12 -0.10 -0.04 3.06 2.91 2wc3D1 TYR 58 HB3 -0.04 -0.04 -0.12 -0.04 2.98 2.73 2wc3D1 TYR 58 HD2 -0.76 -0.05 -0.07 -0.04 7.15 6.23 2wc3D1 TYR 58 HE2 -0.53 -0.04 -0.02 -0.04 6.85 6.21 2wc3D1 ASN 59 H 0.15 0.34 -0.37 -0.55 8.53 8.11 2wc3D1 ASN 59 HA 0.08 0.15 0.86 -0.75 4.76 5.10 2wc3D1 ASN 59 HB2 0.05 0.10 0.10 -0.04 2.88 3.09 2wc3D1 ASN 59 HB3 0.01 -0.02 0.05 -0.04 2.79 2.80 2wc3D1 ASN 59 HD21 0.13 -0.04 -0.04 -0.04 7.03 7.04 2wc3D1 ASN 59 HD22 0.10 0.03 -0.00 -0.04 7.74 7.83 2wc3D1 ARG 60 H 0.04 0.41 0.13 -0.55 8.46 8.49 2wc3D1 ARG 60 HA -0.22 0.15 0.77 -0.75 4.34 4.29 2wc3D1 ARG 60 HB2 0.02 0.05 -0.04 -0.04 1.90 1.89 2wc3D1 ARG 60 HB3 -0.07 -0.10 0.16 -0.04 1.80 1.75 2wc3D1 ARG 60 HG2 -0.06 -0.03 -0.08 -0.04 1.67 1.45 2wc3D1 ARG 60 HG3 -0.00 0.12 0.04 -0.04 1.67 1.78 2wc3D1 ARG 60 HD2 0.00 0.16 0.02 -0.04 3.22 3.35 2wc3D1 ARG 60 HD3 -0.04 -0.03 0.02 -0.04 3.22 3.14 2wc3D1 TRP 61 H -0.06 0.33 -0.33 -0.55 7.97 7.37 2wc3D1 TRP 61 HA -0.56 -0.02 0.29 -0.75 4.62 3.58 2wc3D1 TRP 61 HB2 -0.42 -0.03 -0.04 -0.04 3.23 2.70 2wc3D1 TRP 61 HB3 -0.65 0.14 0.05 -0.04 3.23 2.73 2wc3D1 TRP 61 HD1 -0.09 0.21 -0.23 -0.04 7.22 7.07 2wc3D1 TRP 61 HE1 -0.13 0.03 0.02 -0.04 10.20 10.08 2wc3D1 TRP 61 HE3 -0.22 -0.02 -0.37 -0.04 7.59 6.94 2wc3D1 TRP 61 HZ2 -0.11 0.01 -0.01 -0.04 7.44 7.29 2wc3D1 TRP 61 HZ3 -0.13 0.07 -0.11 -0.04 7.13 6.91 2wc3D1 TRP 61 HH2 -0.10 0.02 -0.04 -0.04 7.19 7.03 2wc3D1 LYS 62 H -1.59 0.18 -0.17 -0.55 8.42 6.30 2wc3D1 LYS 62 HA -0.29 0.11 0.46 -0.75 4.32 3.84 2wc3D1 LYS 62 HB2 -1.79 0.04 0.07 -0.04 1.87 0.16 2wc3D1 LYS 62 HB3 -0.79 -0.02 0.07 -0.04 1.79 1.02 2wc3D1 LYS 62 HG2 -0.30 -0.00 -0.15 -0.04 1.46 0.96 2wc3D1 LYS 62 HG3 -0.28 0.03 0.01 -0.04 1.46 1.18 2wc3D1 LYS 62 HD2 -0.37 0.02 -0.01 -0.04 1.69 1.29 2wc3D1 LYS 62 HD3 -0.43 -0.01 -0.01 -0.04 1.68 1.20 2wc3D1 LYS 62 HE2 -0.11 0.03 -0.03 -0.04 2.99 2.84 2wc3D1 LYS 62 HE3 -0.11 0.01 -0.02 -0.04 2.99 2.82 2wc3D1 GLU 63 H -0.35 0.18 -0.13 -0.55 8.60 7.76 2wc3D1 GLU 63 HA -0.15 0.06 0.39 -0.75 4.29 3.84 2wc3D1 GLU 63 HB2 -0.15 0.16 0.12 -0.04 2.09 2.18 2wc3D1 GLU 63 HB3 -0.10 -0.00 -0.03 -0.04 1.99 1.81 2wc3D1 GLU 63 HG2 -0.12 0.03 0.04 -0.04 2.34 2.25 2wc3D1 GLU 63 HG3 -0.12 0.01 0.05 -0.04 2.34 2.23 2wc3D1 ASP 64 H -0.09 0.36 -0.32 -0.55 8.40 7.81 2wc3D1 ASP 64 HA -0.05 0.02 0.45 -0.75 4.63 4.29 2wc3D1 ASP 64 HB2 0.17 0.12 0.06 -0.04 2.71 3.03 2wc3D1 ASP 64 HB3 0.02 -0.07 -0.03 -0.04 2.70 2.57 2wc3D1 ILE 65 H -0.05 0.53 -0.08 -0.55 8.25 8.10 2wc3D1 ILE 65 HA -0.16 0.02 0.53 -0.75 4.18 3.82 2wc3D1 ILE 65 HB 0.00 0.06 0.18 -0.04 1.89 2.09 2wc3D1 ILE 65 HG12 -0.15 -0.01 -0.03 -0.04 1.49 1.25 2wc3D1 ILE 65 HG13 -0.04 -0.04 -0.01 -0.04 1.21 1.08 2wc3D1 ILE 65 HG23 -0.02 0.00 -0.18 -0.04 0.93 0.70 2wc3D1 ILE 65 HD13 0.12 -0.01 -0.05 -0.04 0.88 0.89 2wc3D1 GLU 66 H -0.09 0.67 -0.09 -0.55 8.60 8.54 2wc3D1 GLU 66 HA -0.05 0.05 0.40 -0.75 4.29 3.93 2wc3D1 GLU 66 HB2 -0.09 0.05 0.13 -0.04 2.09 2.15 2wc3D1 GLU 66 HB3 -0.06 -0.04 0.02 -0.04 1.99 1.86 2wc3D1 GLU 66 HG2 -0.06 0.00 0.01 -0.04 2.34 2.25 2wc3D1 GLU 66 HG3 -0.09 0.07 0.01 -0.04 2.34 2.29 2wc3D1 ILE 67 H -0.07 0.36 -0.38 -0.55 8.25 7.61 2wc3D1 ILE 67 HA -0.05 0.01 0.48 -0.75 4.18 3.88 2wc3D1 ILE 67 HB -0.07 0.16 0.14 -0.04 1.89 2.08 2wc3D1 ILE 67 HG12 -0.05 -0.06 0.03 -0.04 1.49 1.37 2wc3D1 ILE 67 HG13 -0.06 0.41 0.14 -0.04 1.21 1.66 2wc3D1 ILE 67 HG23 -0.07 -0.03 -0.15 -0.04 0.93 0.64 2wc3D1 ILE 67 HD13 -0.05 -0.05 -0.04 -0.04 0.88 0.70 2wc3D1 ILE 68 H -0.09 0.40 -0.15 -0.55 8.25 7.86 2wc3D1 ILE 68 HA -0.03 -0.06 0.43 -0.75 4.18 3.77 2wc3D1 ILE 68 HB -0.08 0.14 0.08 -0.04 1.89 1.99 2wc3D1 ILE 68 HG12 -0.12 -0.13 0.00 -0.04 1.49 1.20 2wc3D1 ILE 68 HG13 -0.20 0.25 0.13 -0.04 1.21 1.35 2wc3D1 ILE 68 HG23 0.02 0.02 -0.15 -0.04 0.93 0.78 2wc3D1 ILE 68 HD13 -0.49 -0.02 -0.08 -0.04 0.88 0.24 2wc3D1 GLU 69 H -0.04 0.52 -0.09 -0.55 8.60 8.44 2wc3D1 GLU 69 HA -0.01 0.15 0.43 -0.75 4.29 4.10 2wc3D1 GLU 69 HB2 -0.02 0.04 0.09 -0.04 2.09 2.16 2wc3D1 GLU 69 HB3 -0.03 -0.01 0.19 -0.04 1.99 2.10 2wc3D1 GLU 69 HG2 -0.01 -0.03 -0.25 -0.04 2.34 2.00 2wc3D1 GLU 69 HG3 -0.01 0.09 0.02 -0.04 2.34 2.41 2wc3D1 LYS 70 H -0.03 0.70 -0.05 -0.55 8.42 8.49 2wc3D1 LYS 70 HA -0.01 -0.01 0.33 -0.75 4.32 3.88 2wc3D1 LYS 70 HB2 -0.02 -0.01 0.14 -0.04 1.87 1.94 2wc3D1 LYS 70 HB3 -0.02 0.05 0.16 -0.04 1.79 1.94 2wc3D1 LEU 71 H -0.02 0.41 -0.40 -0.55 8.37 7.80 2wc3D1 LEU 71 HA -0.01 0.05 0.74 -0.75 4.35 4.38 2wc3D1 LEU 71 HB2 -0.01 0.05 0.11 -0.04 1.64 1.74 2wc3D1 LEU 71 HB3 -0.03 -0.10 0.18 -0.04 1.64 1.66 2wc3D1 LEU 71 HG -0.07 0.14 0.01 -0.04 1.64 1.68 2wc3D1 LEU 71 HD13 -0.04 -0.04 -0.04 -0.04 0.93 0.77 2wc3D1 LEU 71 HD23 -0.18 -0.01 -0.08 -0.04 0.89 0.59 2wc3D1 GLY 72 H -0.02 0.61 -0.21 -0.55 8.43 8.26 2wc3D1 GLY 72 HA2 -0.02 0.08 0.33 -0.51 4.01 3.89 2wc3D1 GLY 72 HA3 -0.05 -0.03 0.39 -0.51 4.01 3.82 2wc3D1 VAL 73 H -0.01 0.22 -0.20 -0.55 8.24 7.69 2wc3D1 VAL 73 HA -0.03 0.03 0.59 -0.75 4.13 3.96 2wc3D1 VAL 73 HB 0.05 -0.02 0.04 -0.04 2.12 2.16 2wc3D1 VAL 73 HG13 0.17 -0.02 -0.16 -0.04 0.97 0.91 2wc3D1 VAL 73 HG23 0.04 -0.02 -0.10 -0.04 0.95 0.83 2wc3D1 LYS 74 H 0.07 0.33 0.36 -0.55 8.42 8.63 2wc3D1 LYS 74 HA 0.05 0.24 0.40 -0.75 4.32 4.25 2wc3D1 LYS 74 HB2 0.06 -0.13 0.19 -0.04 1.87 1.95 2wc3D1 LYS 74 HB3 0.06 0.00 0.14 -0.04 1.79 1.95 2wc3D1 LYS 74 HG2 0.07 0.02 0.19 -0.04 1.46 1.70 2wc3D1 LYS 74 HG3 0.12 -0.01 0.13 -0.04 1.46 1.65 2wc3D1 ALA 75 H 0.05 0.35 0.22 -0.55 8.40 8.47 2wc3D1 ALA 75 HA 0.16 0.30 0.98 -0.75 4.34 5.03 2wc3D1 ALA 75 HB3 -0.11 -0.03 -0.23 -0.04 1.41 1.01 2wc3D1 TYR 76 H 0.35 0.70 0.11 -0.55 8.29 8.90 2wc3D1 TYR 76 HA 0.22 0.19 0.96 -0.75 4.56 5.17 2wc3D1 TYR 76 HB2 0.10 0.06 -0.17 -0.04 3.06 3.01 2wc3D1 TYR 76 HB3 0.16 0.02 -0.03 -0.04 2.98 3.08 2wc3D1 TYR 76 HD2 -0.01 0.10 -0.08 -0.04 7.15 7.12 2wc3D1 TYR 76 HE2 -0.23 -0.08 -0.20 -0.04 6.85 6.30 2wc3D1 ARG 77 H 0.28 0.56 0.22 -0.55 8.46 8.96 2wc3D1 ARG 77 HA -0.10 0.34 0.96 -0.75 4.34 4.78 2wc3D1 ARG 77 HB2 -0.74 0.01 -0.03 -0.04 1.90 1.10 2wc3D1 ARG 77 HB3 -0.12 -0.07 0.10 -0.04 1.80 1.67 2wc3D1 ARG 77 HG2 -0.12 -0.06 -0.29 -0.04 1.67 1.16 2wc3D1 ARG 77 HG3 -0.23 0.10 -0.11 -0.04 1.67 1.39 2wc3D1 ARG 77 HD2 -0.58 0.01 -0.14 -0.04 3.22 2.46 2wc3D1 ARG 77 HD3 -0.20 0.08 -0.08 -0.04 3.22 2.98 2wc3D1 PHE 78 H -0.50 0.52 0.31 -0.55 8.34 8.12 2wc3D1 PHE 78 HA -0.23 0.14 0.68 -0.75 4.62 4.44 2wc3D1 PHE 78 HB2 -0.08 -0.10 0.01 -0.04 3.15 2.93 2wc3D1 PHE 78 HB3 -0.78 0.04 -0.17 -0.04 3.06 2.10 2wc3D1 PHE 78 HD2 -0.30 0.03 -0.26 -0.04 7.28 6.72 2wc3D1 PHE 78 HE2 -0.09 0.01 -0.12 -0.04 7.38 7.14 2wc3D1 PHE 78 HZ -0.18 0.04 -0.14 -0.04 7.32 7.00 2wc3D1 SER 79 H 0.14 0.04 0.10 -0.55 8.46 8.20 2wc3D1 SER 79 HA -0.14 0.39 1.11 -0.75 4.49 5.10 2wc3D1 SER 79 HB2 0.11 0.12 -0.03 -0.04 3.95 4.11 2wc3D1 SER 79 HB3 0.07 0.05 -0.01 -0.04 3.93 4.00 2wc3D1 ILE 80 H -0.02 0.57 0.22 -0.55 8.25 8.47 2wc3D1 ILE 80 HA -0.34 0.12 0.83 -0.75 4.18 4.03 2wc3D1 ILE 80 HB -0.00 0.10 0.11 -0.04 1.89 2.05 2wc3D1 ILE 80 HG12 -0.79 0.01 -0.14 -0.04 1.49 0.53 2wc3D1 ILE 80 HG13 -0.34 -0.01 -0.15 -0.04 1.21 0.67 2wc3D1 ILE 80 HG23 -0.10 -0.01 -0.23 -0.04 0.93 0.54 2wc3D1 ILE 80 HD13 -0.15 0.02 -0.09 -0.04 0.88 0.62 2wc3D1 SER 81 H 0.35 0.22 0.11 -0.55 8.46 8.59 2wc3D1 SER 81 HA 0.34 0.04 0.82 -0.75 4.49 4.94 2wc3D1 SER 81 HB2 0.32 -0.07 0.05 -0.04 3.95 4.21 2wc3D1 SER 81 HB3 0.39 0.09 0.16 -0.04 3.93 4.54 2wc3D1 TRP 82 H 0.49 0.20 0.20 -0.55 7.97 8.32 2wc3D1 TRP 82 HA -0.23 0.09 0.40 -0.75 4.62 4.13 2wc3D1 TRP 82 HB2 -0.05 0.03 0.19 -0.04 3.23 3.36 2wc3D1 TRP 82 HB3 -0.01 0.08 0.21 -0.04 3.23 3.46 2wc3D1 TRP 82 HD1 -0.40 -0.16 -0.03 -0.04 7.22 6.59 2wc3D1 TRP 82 HE1 -0.20 0.42 0.13 -0.04 10.20 10.52 2wc3D1 TRP 82 HE3 0.43 -0.08 -0.01 -0.04 7.59 7.89 2wc3D1 TRP 82 HZ2 0.13 0.09 -0.19 -0.04 7.44 7.43 2wc3D1 TRP 82 HZ3 0.02 -0.03 -0.04 -0.04 7.13 7.03 2wc3D1 TRP 82 HH2 0.17 0.00 -0.10 -0.04 7.19 7.22 2wc3D1 PRO 83 HA 0.07 0.17 0.16 -0.51 4.44 4.33 2wc3D1 PRO 83 HB2 0.04 0.22 -0.09 -0.04 2.28 2.41 2wc3D1 PRO 83 HB3 -0.05 -0.05 0.02 -0.04 2.02 1.91 2wc3D1 PRO 83 HG2 0.15 0.06 -0.14 -0.04 2.03 2.06 2wc3D1 PRO 83 HG3 0.11 -0.06 -0.19 -0.04 2.03 1.85 2wc3D1 PRO 83 HD2 0.29 -0.11 -0.10 -0.04 3.68 3.72 2wc3D1 PRO 83 HD3 0.22 0.24 0.16 -0.04 3.65 4.22 2wc3D1 ARG 84 H 0.23 0.16 -0.40 -0.55 8.46 7.91 2wc3D1 ARG 84 HA 0.12 0.08 0.69 -0.75 4.34 4.48 2wc3D1 ARG 84 HB2 0.39 0.16 0.12 -0.04 1.90 2.52 2wc3D1 ARG 84 HB3 0.28 -0.02 0.05 -0.04 1.80 2.06 2wc3D1 ARG 84 HG2 0.04 0.09 0.05 -0.04 1.67 1.80 2wc3D1 ARG 84 HG3 0.18 -0.13 0.04 -0.04 1.67 1.71 2wc3D1 ARG 84 HD2 0.26 -0.05 0.04 -0.04 3.22 3.43 2wc3D1 ARG 84 HD3 -0.04 0.07 0.02 -0.04 3.22 3.22 2wc3D1 ILE 85 H 0.28 0.45 -0.15 -0.55 8.25 8.28 2wc3D1 ILE 85 HA 0.24 0.08 0.49 -0.75 4.18 4.24 2wc3D1 ILE 85 HB 0.37 0.06 0.15 -0.04 1.89 2.43 2wc3D1 ILE 85 HG12 0.39 0.15 -0.07 -0.04 1.49 1.91 2wc3D1 ILE 85 HG13 0.39 -0.01 -0.12 -0.04 1.21 1.43 2wc3D1 ILE 85 HG23 0.22 -0.01 -0.09 -0.04 0.93 1.01 2wc3D1 ILE 85 HD13 0.47 -0.01 -0.28 -0.04 0.88 1.02 2wc3D1 LEU 86 H 0.27 0.60 0.12 -0.55 8.37 8.81 2wc3D1 LEU 86 HA 0.11 0.37 0.81 -0.75 4.35 4.89 2wc3D1 LEU 86 HB2 0.36 0.01 -0.00 -0.04 1.64 1.96 2wc3D1 LEU 86 HB3 0.14 -0.11 -0.38 -0.04 1.64 1.25 2wc3D1 LEU 86 HG 0.18 -0.01 -0.52 -0.04 1.64 1.25 2wc3D1 LEU 86 HD13 0.26 0.02 -0.12 -0.04 0.93 1.05 2wc3D1 LEU 86 HD23 0.10 -0.00 -0.57 -0.04 0.89 0.38 2wc3D1 PRO 87 HA 0.01 0.06 0.43 -0.51 4.44 4.44 2wc3D1 PRO 87 HB2 0.00 -0.04 0.01 -0.04 2.28 2.21 2wc3D1 PRO 87 HB3 0.01 0.09 0.03 -0.04 2.02 2.11 2wc3D1 PRO 87 HG2 0.03 0.02 0.02 -0.04 2.03 2.07 2wc3D1 PRO 87 HG3 0.05 0.14 -0.00 -0.04 2.03 2.18 2wc3D1 PRO 87 HD2 0.04 0.23 0.09 -0.04 3.68 4.01 2wc3D1 PRO 87 HD3 0.09 0.22 -0.24 -0.04 3.65 3.68 2wc3D1 GLU 88 H -0.02 0.20 -0.34 -0.55 8.60 7.89 2wc3D1 GLU 88 HA -0.11 0.09 0.81 -0.75 4.29 4.33 2wc3D1 GLU 88 HB2 -0.07 0.22 0.09 -0.04 2.09 2.29 2wc3D1 GLU 88 HB3 -0.11 -0.02 0.17 -0.04 1.99 1.98 2wc3D1 GLU 88 HG2 -0.03 0.01 0.00 -0.04 2.34 2.29 2wc3D1 GLU 88 HG3 -0.04 0.01 0.03 -0.04 2.34 2.30 2wc3D1 GLY 89 H -0.10 1.02 -0.20 -0.55 8.43 8.60 2wc3D1 GLY 89 HA2 -0.47 -0.02 0.34 -0.51 4.01 3.36 2wc3D1 GLY 89 HA3 -0.49 0.02 0.55 -0.51 4.01 3.58 2wc3D1 THR 90 H -0.14 0.33 -0.62 -0.55 8.28 7.31 2wc3D1 THR 90 HA 0.13 0.20 0.46 -0.75 4.39 4.42 2wc3D1 THR 90 HB 0.06 -0.05 0.07 -0.04 4.32 4.36 2wc3D1 THR 90 HG23 0.05 0.01 -0.13 -0.04 1.22 1.10 2wc3D1 GLY 91 H 0.06 0.16 0.03 -0.55 8.43 8.13 2wc3D1 GLY 91 HA2 0.03 0.03 0.27 -0.51 4.01 3.83 2wc3D1 GLY 91 HA3 0.01 0.08 0.56 -0.51 4.01 4.15 2wc3D1 ARG 92 H 0.01 0.13 0.15 -0.55 8.46 8.20 2wc3D1 ARG 92 HA 0.03 0.02 0.30 -0.75 4.34 3.93 2wc3D1 ARG 92 HB2 0.02 -0.02 0.11 -0.04 1.90 1.97 2wc3D1 ARG 92 HB3 0.02 -0.04 0.14 -0.04 1.80 1.88 2wc3D1 ARG 92 HG2 0.03 0.21 -0.34 -0.04 1.67 1.53 2wc3D1 ARG 92 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 2wc3D1 ARG 92 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 2wc3D1 ARG 92 HD3 0.02 -0.02 0.00 -0.04 3.22 3.18 2wc3D1 VAL 93 H 0.04 0.08 0.23 -0.55 8.24 8.03 2wc3D1 VAL 93 HA 0.08 0.26 0.73 -0.75 4.13 4.45 2wc3D1 VAL 93 HB 0.04 -0.07 0.08 -0.04 2.12 2.13 2wc3D1 VAL 93 HG13 0.07 0.01 -0.07 -0.04 0.97 0.94 2wc3D1 VAL 93 HG23 0.04 0.01 0.04 -0.04 0.95 0.99 2wc3D1 ASN 94 H 0.11 0.92 0.39 -0.55 8.53 9.40 2wc3D1 ASN 94 HA 0.07 0.04 0.75 -0.75 4.76 4.87 2wc3D1 ASN 94 HB2 0.08 0.03 0.03 -0.04 2.88 2.98 2wc3D1 ASN 94 HB3 0.12 0.33 0.32 -0.04 2.79 3.52 2wc3D1 ASN 94 HD21 0.07 0.50 0.10 -0.04 7.03 7.66 2wc3D1 ASN 94 HD22 0.09 0.16 -0.05 -0.04 7.74 7.90 2wc3D1 GLN 95 H 0.06 0.21 0.21 -0.55 8.47 8.41 2wc3D1 GLN 95 HA 0.08 0.10 0.26 -0.75 4.36 4.04 2wc3D1 GLN 95 HB2 0.05 0.08 0.13 -0.04 2.15 2.36 2wc3D1 GLN 95 HB3 0.05 -0.02 0.15 -0.04 2.02 2.16 2wc3D1 GLN 95 HG2 0.04 0.03 -0.01 -0.04 2.40 2.43 2wc3D1 GLN 95 HG3 0.06 -0.04 -0.19 -0.04 2.39 2.18 2wc3D1 GLN 95 HE21 0.05 0.06 0.01 -0.04 6.97 7.04 2wc3D1 GLN 95 HE22 0.06 -0.05 0.01 -0.04 7.69 7.66 2wc3D1 LYS 96 H 0.08 0.14 -0.02 -0.55 8.42 8.07 2wc3D1 LYS 96 HA 0.09 0.03 0.48 -0.75 4.32 4.17 2wc3D1 LYS 96 HB2 0.08 0.17 0.12 -0.04 1.87 2.20 2wc3D1 LYS 96 HB3 0.11 0.02 0.05 -0.04 1.79 1.93 2wc3D1 LYS 96 HG2 0.06 0.00 0.05 -0.04 1.46 1.54 2wc3D1 LYS 96 HG3 0.06 -0.03 0.06 -0.04 1.46 1.51 2wc3D1 LYS 96 HD2 0.07 -0.01 0.05 -0.04 1.69 1.75 2wc3D1 LYS 96 HD3 0.07 0.01 0.04 -0.04 1.68 1.75 2wc3D1 LYS 96 HE2 0.05 0.00 0.02 -0.04 2.99 3.01 2wc3D1 LYS 96 HE3 0.04 0.01 0.01 -0.04 2.99 3.02 2wc3D1 GLY 97 H 0.14 0.19 -0.46 -0.55 8.43 7.76 2wc3D1 GLY 97 HA2 0.24 0.00 0.49 -0.51 4.01 4.23 2wc3D1 GLY 97 HA3 0.25 0.29 0.21 -0.51 4.01 4.25 2wc3D1 LEU 98 H 0.21 0.42 0.01 -0.55 8.37 8.47 2wc3D1 LEU 98 HA 0.51 -0.02 0.39 -0.75 4.35 4.48 2wc3D1 LEU 98 HB2 0.13 0.19 0.21 -0.04 1.64 2.14 2wc3D1 LEU 98 HB3 0.16 -0.02 0.01 -0.04 1.64 1.74 2wc3D1 LEU 98 HG 0.13 0.11 0.04 -0.04 1.64 1.89 2wc3D1 LEU 98 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 2wc3D1 LEU 98 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 2wc3D1 ASP 99 H 0.14 0.53 -0.07 -0.55 8.40 8.44 2wc3D1 ASP 99 HA 0.06 0.00 0.33 -0.75 4.63 4.27 2wc3D1 ASP 99 HB2 0.06 0.10 0.09 -0.04 2.71 2.91 2wc3D1 ASP 99 HB3 0.01 -0.03 0.02 -0.04 2.70 2.65 2wc3D1 PHE 100 H 0.14 0.48 -0.28 -0.55 8.34 8.12 2wc3D1 PHE 100 HA -0.43 -0.00 0.33 -0.75 4.62 3.76 2wc3D1 PHE 100 HB2 -0.18 0.04 0.15 -0.04 3.15 3.12 2wc3D1 PHE 100 HB3 -0.28 0.13 0.17 -0.04 3.06 3.04 2wc3D1 PHE 100 HD2 -1.18 0.01 -0.01 -0.04 7.28 6.06 2wc3D1 PHE 100 HE2 -0.30 0.06 0.01 -0.04 7.38 7.11 2wc3D1 PHE 100 HZ -0.01 -0.06 -0.18 -0.04 7.32 7.03 2wc3D1 TYR 101 H 0.05 0.40 -0.18 -0.55 8.29 8.01 2wc3D1 TYR 101 HA -0.45 0.03 0.60 -0.75 4.56 3.99 2wc3D1 TYR 101 HB2 -0.08 0.10 0.08 -0.04 3.06 3.12 2wc3D1 TYR 101 HB3 -0.46 -0.02 -0.03 -0.04 2.98 2.43 2wc3D1 TYR 101 HD2 0.19 0.09 -0.05 -0.04 7.15 7.34 2wc3D1 TYR 101 HE2 0.38 0.02 0.00 -0.04 6.85 7.21 2wc3D1 ASN 102 H 0.12 0.70 0.06 -0.55 8.53 8.86 2wc3D1 ASN 102 HA 0.03 0.01 0.50 -0.75 4.76 4.55 2wc3D1 ASN 102 HB2 0.08 0.07 0.15 -0.04 2.88 3.14 2wc3D1 ASN 102 HB3 0.05 -0.02 -0.01 -0.04 2.79 2.77 2wc3D1 ASN 102 HD21 0.17 0.02 -0.05 -0.04 7.03 7.13 2wc3D1 ASN 102 HD22 0.15 -0.06 -0.14 -0.04 7.74 7.65 2wc3D1 ARG 103 H -0.29 0.64 -0.11 -0.55 8.46 8.15 2wc3D1 ARG 103 HA -0.20 -0.01 0.37 -0.75 4.34 3.75 2wc3D1 ARG 103 HB2 -0.99 0.14 0.10 -0.04 1.90 1.11 2wc3D1 ARG 103 HB3 -0.79 -0.06 0.00 -0.04 1.80 0.92 2wc3D1 ARG 103 HG2 -0.10 -0.05 0.03 -0.04 1.67 1.51 2wc3D1 ARG 103 HG3 -0.20 0.15 0.07 -0.04 1.67 1.66 2wc3D1 ARG 103 HD2 0.11 -0.03 -0.00 -0.04 3.22 3.25 2wc3D1 ARG 103 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 2wc3D1 ILE 104 H -0.73 0.35 -0.25 -0.55 8.25 7.07 2wc3D1 ILE 104 HA -0.37 -0.02 0.35 -0.75 4.18 3.39 2wc3D1 ILE 104 HB -0.45 0.12 0.15 -0.04 1.89 1.67 2wc3D1 ILE 104 HG12 -0.53 -0.08 -0.02 -0.04 1.49 0.82 2wc3D1 ILE 104 HG13 -1.36 0.22 0.10 -0.04 1.21 0.13 2wc3D1 ILE 104 HG23 -0.46 -0.02 -0.20 -0.04 0.93 0.21 2wc3D1 ILE 104 HD13 -0.56 -0.04 -0.06 -0.04 0.88 0.18 2wc3D1 ILE 105 H -0.20 0.58 -0.11 -0.55 8.25 7.97 2wc3D1 ILE 105 HA -0.02 0.02 0.42 -0.75 4.18 3.84 2wc3D1 ILE 105 HB -0.06 0.07 0.18 -0.04 1.89 2.04 2wc3D1 ILE 105 HG12 0.07 -0.02 -0.03 -0.04 1.49 1.46 2wc3D1 ILE 105 HG13 -0.03 -0.01 -0.01 -0.04 1.21 1.11 2wc3D1 ILE 105 HG23 0.04 0.00 -0.12 -0.04 0.93 0.81 2wc3D1 ILE 105 HD13 -0.37 -0.02 -0.11 -0.04 0.88 0.33 2wc3D1 ASP 106 H -0.05 0.81 0.07 -0.55 8.40 8.68 2wc3D1 ASP 106 HA 0.02 0.02 0.39 -0.75 4.63 4.30 2wc3D1 ASP 106 HB2 -0.02 0.04 0.14 -0.04 2.71 2.83 2wc3D1 ASP 106 HB3 0.02 -0.04 0.01 -0.04 2.70 2.65 2wc3D1 THR 107 H -0.01 0.60 -0.20 -0.55 8.28 8.13 2wc3D1 THR 107 HA 0.06 -0.02 0.29 -0.75 4.39 3.96 2wc3D1 THR 107 HB 0.12 0.12 0.09 -0.04 4.32 4.61 2wc3D1 THR 107 HG23 0.10 -0.03 -0.09 -0.04 1.22 1.16 2wc3D1 LEU 108 H 0.01 0.45 -0.20 -0.55 8.37 8.08 2wc3D1 LEU 108 HA 0.03 -0.02 0.29 -0.75 4.35 3.90 2wc3D1 LEU 108 HB2 0.05 0.07 0.15 -0.04 1.64 1.88 2wc3D1 LEU 108 HB3 0.09 0.09 -0.07 -0.04 1.64 1.70 2wc3D1 LEU 108 HG -0.01 0.15 0.06 -0.04 1.64 1.80 2wc3D1 LEU 108 HD13 0.04 -0.05 -0.13 -0.04 0.93 0.76 2wc3D1 LEU 108 HD23 0.07 -0.04 -0.11 -0.04 0.89 0.76 2wc3D1 LEU 109 H 0.04 0.51 -0.03 -0.55 8.37 8.34 2wc3D1 LEU 109 HA 0.05 0.09 0.47 -0.75 4.35 4.20 2wc3D1 LEU 109 HB2 0.04 0.14 0.21 -0.04 1.64 1.98 2wc3D1 LEU 109 HB3 0.04 -0.04 -0.04 -0.04 1.64 1.56 2wc3D1 LEU 109 HG 0.04 -0.03 0.03 -0.04 1.64 1.64 2wc3D1 LEU 109 HD13 0.05 0.02 0.05 -0.04 0.93 1.00 2wc3D1 LEU 109 HD23 0.05 0.01 -0.04 -0.04 0.89 0.87 2wc3D1 GLU 110 H 0.03 0.64 -0.13 -0.55 8.60 8.60 2wc3D1 GLU 110 HA 0.03 -0.01 0.34 -0.75 4.29 3.89 2wc3D1 GLU 110 HB2 0.03 0.10 0.12 -0.04 2.09 2.30 2wc3D1 GLU 110 HB3 0.02 -0.08 0.03 -0.04 1.99 1.93 2wc3D1 GLU 110 HG2 0.03 -0.05 0.03 -0.04 2.34 2.31 2wc3D1 GLU 110 HG3 0.03 0.10 0.04 -0.04 2.34 2.47 2wc3D1 LYS 111 H 0.03 0.32 -0.61 -0.55 8.42 7.61 2wc3D1 LYS 111 HA 0.01 0.13 0.88 -0.75 4.32 4.58 2wc3D1 LYS 111 HB2 0.02 0.08 0.09 -0.04 1.87 2.02 2wc3D1 LYS 111 HB3 0.01 -0.06 0.14 -0.04 1.79 1.84 2wc3D1 LYS 111 HG2 -0.00 -0.05 -0.01 -0.04 1.46 1.36 2wc3D1 LYS 111 HG3 0.01 -0.02 -0.23 -0.04 1.46 1.17 2wc3D1 LYS 111 HD2 0.01 0.13 -0.09 -0.04 1.69 1.70 2wc3D1 LYS 111 HD3 -0.01 -0.06 -0.10 -0.04 1.68 1.47 2wc3D1 LYS 111 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 2wc3D1 LYS 111 HE3 -0.01 -0.09 -0.06 -0.04 2.99 2.79 2wc3D1 GLY 112 H 0.03 0.57 -0.26 -0.55 8.43 8.23 2wc3D1 GLY 112 HA2 0.04 -0.00 0.32 -0.51 4.01 3.86 2wc3D1 GLY 112 HA3 0.03 -0.02 0.42 -0.51 4.01 3.93 2wc3D1 ILE 113 H 0.05 0.69 -0.03 -0.55 8.25 8.41 2wc3D1 ILE 113 HA 0.07 0.31 0.92 -0.75 4.18 4.73 2wc3D1 ILE 113 HB 0.06 -0.07 0.01 -0.04 1.89 1.86 2wc3D1 ILE 113 HG12 0.05 0.22 -0.15 -0.04 1.49 1.56 2wc3D1 ILE 113 HG13 0.03 0.14 -0.38 -0.04 1.21 0.96 2wc3D1 ILE 113 HG23 0.14 -0.06 -0.48 -0.04 0.93 0.50 2wc3D1 ILE 113 HD13 -0.00 -0.07 -0.12 -0.04 0.88 0.65 2wc3D1 THR 114 H 0.11 0.90 0.33 -0.55 8.28 9.08 2wc3D1 THR 114 HA 0.11 0.16 0.61 -0.75 4.39 4.51 2wc3D1 THR 114 HB 0.20 -0.11 0.11 -0.04 4.32 4.48 2wc3D1 THR 114 HG23 0.15 0.00 -0.19 -0.04 1.22 1.15 2wc3D1 PRO 115 HA 0.30 0.21 0.63 -0.51 4.44 5.06 2wc3D1 PRO 115 HB2 0.06 -0.06 -0.08 -0.04 2.28 2.16 2wc3D1 PRO 115 HB3 0.24 0.02 0.04 -0.04 2.02 2.28 2wc3D1 PRO 115 HG2 -0.06 -0.10 0.19 -0.04 2.03 2.02 2wc3D1 PRO 115 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 2wc3D1 PRO 115 HD2 0.06 0.09 0.27 -0.04 3.68 4.06 2wc3D1 PRO 115 HD3 0.09 0.31 0.24 -0.04 3.65 4.25 2wc3D1 PHE 116 H 0.17 0.57 0.27 -0.55 8.34 8.79 2wc3D1 PHE 116 HA -0.27 0.27 0.75 -0.75 4.62 4.62 2wc3D1 PHE 116 HB2 -0.10 -0.02 -0.08 -0.04 3.15 2.90 2wc3D1 PHE 116 HB3 -0.36 -0.10 -0.12 -0.04 3.06 2.44 2wc3D1 PHE 116 HD2 -0.20 -0.01 -0.38 -0.04 7.28 6.65 2wc3D1 PHE 116 HE2 -0.78 0.01 -0.22 -0.04 7.38 6.36 2wc3D1 PHE 116 HZ -0.80 0.05 -0.18 -0.04 7.32 6.35 2wc3D1 VAL 117 H -0.63 0.66 0.21 -0.55 8.24 7.93 2wc3D1 VAL 117 HA -0.89 0.18 0.84 -0.75 4.13 3.51 2wc3D1 VAL 117 HB -1.27 0.06 0.06 -0.04 2.12 0.93 2wc3D1 VAL 117 HG13 -0.39 -0.04 -0.31 -0.04 0.97 0.19 2wc3D1 VAL 117 HG23 -0.94 0.00 -0.17 -0.04 0.95 -0.19 2wc3D1 THR 118 H -0.35 0.76 0.41 -0.55 8.28 8.55 2wc3D1 THR 118 HA -0.01 0.13 0.79 -0.75 4.39 4.55 2wc3D1 THR 118 HB 0.00 -0.11 0.00 -0.04 4.32 4.17 2wc3D1 THR 118 HG23 0.07 -0.06 -0.40 -0.04 1.22 0.79 2wc3D1 ILE 119 H 0.15 0.95 0.31 -0.55 8.25 9.11 2wc3D1 ILE 119 HA 0.07 0.00 0.43 -0.75 4.18 3.92 2wc3D1 ILE 119 HB 0.21 0.19 0.32 -0.04 1.89 2.57 2wc3D1 ILE 119 HG12 0.30 -0.06 -0.05 -0.04 1.49 1.64 2wc3D1 ILE 119 HG13 0.26 0.24 0.04 -0.04 1.21 1.71 2wc3D1 ILE 119 HG23 -0.50 -0.03 -0.04 -0.04 0.93 0.32 2wc3D1 ILE 119 HD13 -0.27 -0.01 -0.01 -0.04 0.88 0.55 2wc3D1 TYR 120 H 0.35 0.40 0.06 -0.55 8.29 8.55 2wc3D1 TYR 120 HA 0.47 0.11 0.88 -0.75 4.56 5.27 2wc3D1 TYR 120 HB2 0.81 0.11 -0.06 -0.04 3.06 3.87 2wc3D1 TYR 120 HB3 0.36 0.06 0.21 -0.04 2.98 3.57 2wc3D1 TYR 120 HD2 0.56 0.09 -0.04 -0.04 7.15 7.72 2wc3D1 TYR 120 HE2 0.41 0.05 -0.17 -0.04 6.85 7.10 2wc3D1 HIS 121 H 0.02 0.18 -0.04 -0.55 8.41 8.02 2wc3D1 HIS 121 HA -0.28 0.24 0.76 -0.75 4.63 4.60 2wc3D1 HIS 121 HB2 -0.09 0.08 -0.12 -0.04 3.26 3.09 2wc3D1 HIS 121 HB3 -0.07 -0.16 0.13 -0.04 3.20 3.06 2wc3D1 HIS 121 HD2 -1.42 -0.02 -0.04 -0.04 6.97 5.45 2wc3D1 HIS 121 HE1 -0.27 0.07 -0.16 -0.04 7.75 7.34 2wc3D1 TRP 122 H -1.17 0.16 -0.14 -0.55 7.97 6.27 2wc3D1 TRP 122 HA -0.23 0.10 0.24 -0.75 4.62 3.97 2wc3D1 TRP 122 HB2 -0.26 0.15 0.05 -0.04 3.23 3.12 2wc3D1 TRP 122 HB3 0.04 0.03 0.04 -0.04 3.23 3.30 2wc3D1 TRP 122 HD1 -0.25 -0.06 -0.13 -0.04 7.22 6.75 2wc3D1 TRP 122 HE1 -0.28 0.57 -0.01 -0.04 10.20 10.44 2wc3D1 TRP 122 HE3 -2.45 -0.04 -0.09 -0.04 7.59 4.98 2wc3D1 TRP 122 HZ2 -0.21 -0.01 -0.12 -0.04 7.44 7.06 2wc3D1 TRP 122 HZ3 -2.33 -0.02 -0.09 -0.04 7.13 4.64 2wc3D1 TRP 122 HH2 -0.22 0.00 -0.10 -0.04 7.19 6.82 2wc3D1 ASP 123 H 0.14 0.08 -0.25 -0.55 8.40 7.81 2wc3D1 ASP 123 HA 0.46 0.13 0.73 -0.75 4.63 5.20 2wc3D1 ASP 123 HB2 0.32 0.02 0.14 -0.04 2.71 3.14 2wc3D1 ASP 123 HB3 0.35 0.00 0.03 -0.04 2.70 3.04 2wc3D1 LEU 124 H 0.55 0.37 -0.15 -0.55 8.37 8.59 2wc3D1 LEU 124 HA 0.28 0.14 0.48 -0.75 4.35 4.49 2wc3D1 LEU 124 HB2 0.50 0.03 0.03 -0.04 1.64 2.16 2wc3D1 LEU 124 HB3 0.14 -0.07 0.01 -0.04 1.64 1.68 2wc3D1 LEU 124 HG -0.46 0.16 -0.10 -0.04 1.64 1.21 2wc3D1 LEU 124 HD13 -0.62 0.01 -0.05 -0.04 0.93 0.24 2wc3D1 LEU 124 HD23 -0.20 -0.02 -0.11 -0.04 0.89 0.51 2wc3D1 PRO 125 HA -0.10 0.24 0.61 -0.51 4.44 4.69 2wc3D1 PRO 125 HB2 -0.57 -0.14 -0.00 -0.04 2.28 1.53 2wc3D1 PRO 125 HB3 -0.31 0.22 0.01 -0.04 2.02 1.90 2wc3D1 PRO 125 HG2 -1.65 0.11 0.08 -0.04 2.03 0.52 2wc3D1 PRO 125 HG3 -0.61 0.04 -0.05 -0.04 2.03 1.38 2wc3D1 PRO 125 HD2 -1.53 0.09 0.20 -0.04 3.68 2.40 2wc3D1 PRO 125 HD3 -0.60 0.13 0.26 -0.04 3.65 3.40 2wc3D1 PHE 126 H 0.12 0.62 0.17 -0.55 8.34 8.69 2wc3D1 PHE 126 HA -0.09 0.01 0.39 -0.75 4.62 4.17 2wc3D1 PHE 126 HB2 -0.01 -0.04 -0.35 -0.04 3.15 2.71 2wc3D1 PHE 126 HB3 -0.05 0.06 -0.05 -0.04 3.06 2.98 2wc3D1 PHE 126 HD2 -0.03 -0.03 -0.13 -0.04 7.28 7.05 2wc3D1 PHE 126 HE2 -0.02 0.06 -0.06 -0.04 7.38 7.31 2wc3D1 PHE 126 HZ -0.02 0.07 -0.05 -0.04 7.32 7.28 2wc3D1 ALA 127 H -0.10 0.20 -0.23 -0.55 8.40 7.72 2wc3D1 ALA 127 HA -0.23 0.08 0.36 -0.75 4.34 3.80 2wc3D1 ALA 127 HB3 -0.20 0.04 0.04 -0.04 1.41 1.25 2wc3D1 LEU 128 H -0.44 0.29 -0.52 -0.55 8.37 7.16 2wc3D1 LEU 128 HA -0.71 0.19 0.57 -0.75 4.35 3.66 2wc3D1 LEU 128 HB2 -0.63 0.04 0.01 -0.04 1.64 1.02 2wc3D1 LEU 128 HB3 -0.88 -0.02 -0.01 -0.04 1.64 0.69 2wc3D1 LEU 128 HG -0.71 -0.05 -0.09 -0.04 1.64 0.74 2wc3D1 LEU 128 HD13 -0.95 0.00 -0.01 -0.04 0.93 -0.07 2wc3D1 LEU 128 HD23 -1.38 0.01 -0.11 -0.04 0.89 -0.62 2wc3D1 GLN 129 H -0.34 0.33 -0.07 -0.55 8.47 7.85 2wc3D1 GLN 129 HA -0.15 -0.03 0.37 -0.75 4.36 3.79 2wc3D1 GLN 129 HB2 -0.16 -0.06 0.07 -0.04 2.15 1.95 2wc3D1 GLN 129 HB3 -0.47 0.16 0.06 -0.04 2.02 1.73 2wc3D1 GLN 129 HG2 -0.06 -0.01 -0.01 -0.04 2.40 2.28 2wc3D1 GLN 129 HG3 -0.15 0.08 -0.14 -0.04 2.39 2.14 2wc3D1 GLN 129 HE21 0.11 -0.06 -0.01 -0.04 6.97 6.98 2wc3D1 GLN 129 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.57 2wc3D1 LEU 130 H -0.46 0.42 -0.45 -0.55 8.37 7.34 2wc3D1 LEU 130 HA -0.27 0.05 0.27 -0.75 4.35 3.65 2wc3D1 LEU 130 HB2 -0.31 0.21 0.05 -0.04 1.64 1.55 2wc3D1 LEU 130 HB3 -0.20 -0.01 0.04 -0.04 1.64 1.42 2wc3D1 LEU 130 HG -0.94 0.13 -0.02 -0.04 1.64 0.77 2wc3D1 LEU 130 HD13 -0.09 -0.02 -0.03 -0.04 0.93 0.76 2wc3D1 LEU 130 HD23 -0.30 -0.01 -0.03 -0.04 0.89 0.50 2wc3D1 LYS 131 H -0.22 0.26 -0.72 -0.55 8.42 7.19 2wc3D1 LYS 131 HA -0.03 0.16 0.73 -0.75 4.32 4.43 2wc3D1 LYS 131 HB2 -0.16 0.02 0.11 -0.04 1.87 1.79 2wc3D1 LYS 131 HB3 0.12 -0.06 0.16 -0.04 1.79 1.97 2wc3D1 LYS 131 HG2 -0.20 -0.01 -0.14 -0.04 1.46 1.06 2wc3D1 LYS 131 HG3 -0.35 -0.00 0.03 -0.04 1.46 1.10 2wc3D1 LYS 131 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.59 2wc3D1 LYS 131 HD3 -0.04 0.04 -0.03 -0.04 1.68 1.60 2wc3D1 LYS 131 HE2 -0.14 0.04 -0.03 -0.04 2.99 2.82 2wc3D1 LYS 131 HE3 -0.11 -0.03 -0.01 -0.04 2.99 2.80 2wc3D1 GLY 132 H -0.06 0.61 -0.39 -0.55 8.43 8.04 2wc3D1 GLY 132 HA2 0.01 0.04 0.26 -0.51 4.01 3.81 2wc3D1 GLY 132 HA3 0.06 0.12 0.61 -0.51 4.01 4.28 2wc3D1 GLY 133 H 0.09 0.47 -0.21 -0.55 8.43 8.23 2wc3D1 GLY 133 HA2 -0.12 -0.01 0.04 -0.51 4.01 3.41 2wc3D1 GLY 133 HA3 -0.02 0.03 0.31 -0.51 4.01 3.82 2wc3D1 TRP 134 H 0.11 0.14 0.14 -0.55 7.97 7.82 2wc3D1 TRP 134 HA -0.05 0.11 0.49 -0.75 4.62 4.42 2wc3D1 TRP 134 HB2 -0.23 0.05 0.04 -0.04 3.23 3.05 2wc3D1 TRP 134 HB3 -0.18 0.04 0.09 -0.04 3.23 3.14 2wc3D1 TRP 134 HD1 0.13 0.06 -0.00 -0.04 7.22 7.36 2wc3D1 TRP 134 HE1 0.04 -0.08 -0.05 -0.04 10.20 10.07 2wc3D1 TRP 134 HE3 -0.13 0.03 -0.15 -0.04 7.59 7.30 2wc3D1 TRP 134 HZ2 -1.43 -0.08 -0.07 -0.04 7.44 5.83 2wc3D1 TRP 134 HZ3 -0.29 0.07 -0.14 -0.04 7.13 6.72 2wc3D1 TRP 134 HH2 -0.94 0.03 -0.07 -0.04 7.19 6.17 2wc3D1 ALA 135 H 0.07 0.42 -0.33 -0.55 8.40 8.01 2wc3D1 ALA 135 HA 0.00 0.05 0.45 -0.75 4.34 4.09 2wc3D1 ALA 135 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 2wc3D1 ASN 136 H -0.02 0.36 -0.57 -0.55 8.53 7.76 2wc3D1 ASN 136 HA -0.04 0.10 0.62 -0.75 4.76 4.69 2wc3D1 ASN 136 HB2 0.04 0.13 0.05 -0.04 2.88 3.06 2wc3D1 ASN 136 HB3 -0.12 0.07 0.03 -0.04 2.79 2.73 2wc3D1 ASN 136 HD21 0.11 -0.08 0.03 -0.04 7.03 7.05 2wc3D1 ASN 136 HD22 0.21 0.61 0.16 -0.04 7.74 8.68 2wc3D1 ARG 137 H -0.07 0.22 0.15 -0.55 8.46 8.21 2wc3D1 ARG 137 HA -0.08 0.11 0.34 -0.75 4.34 3.96 2wc3D1 ARG 137 HB2 -0.06 -0.00 0.15 -0.04 1.90 1.95 2wc3D1 ARG 137 HB3 -0.08 0.02 -0.06 -0.04 1.80 1.64 2wc3D1 ARG 137 HG2 0.02 0.02 0.05 -0.04 1.67 1.72 2wc3D1 ARG 137 HG3 0.02 0.05 0.06 -0.04 1.67 1.76 2wc3D1 ARG 137 HD2 0.05 -0.00 0.01 -0.04 3.22 3.23 2wc3D1 ARG 137 HD3 0.00 -0.00 0.02 -0.04 3.22 3.20 2wc3D1 GLU 138 H -0.33 0.13 -0.27 -0.55 8.60 7.58 2wc3D1 GLU 138 HA -0.38 0.05 0.43 -0.75 4.29 3.64 2wc3D1 GLU 138 HB2 -0.60 0.08 -0.01 -0.04 2.09 1.52 2wc3D1 GLU 138 HB3 -0.46 -0.01 0.11 -0.04 1.99 1.58 2wc3D1 GLU 138 HG2 -0.15 0.02 0.01 -0.04 2.34 2.18 2wc3D1 GLU 138 HG3 -0.16 -0.05 0.04 -0.04 2.34 2.12 2wc3D1 ILE 139 H -0.74 0.66 -0.50 -0.55 8.25 7.12 2wc3D1 ILE 139 HA -1.16 -0.02 0.45 -0.75 4.18 2.69 2wc3D1 ILE 139 HB -0.51 0.25 0.04 -0.04 1.89 1.64 2wc3D1 ILE 139 HG12 -0.43 -0.03 -0.09 -0.04 1.49 0.89 2wc3D1 ILE 139 HG13 0.26 -0.09 0.05 -0.04 1.21 1.39 2wc3D1 ILE 139 HG23 -0.06 0.01 -0.21 -0.04 0.93 0.64 2wc3D1 ILE 139 HD13 -1.14 -0.01 -0.26 -0.04 0.88 -0.56 2wc3D1 ALA 140 H -0.22 0.48 -0.19 -0.55 8.40 7.93 2wc3D1 ALA 140 HA 0.10 0.03 0.47 -0.75 4.34 4.18 2wc3D1 ALA 140 HB3 -0.02 0.04 -0.04 -0.04 1.41 1.36 2wc3D1 ASP 141 H -0.19 0.18 -0.18 -0.55 8.40 7.66 2wc3D1 ASP 141 HA 0.02 0.08 0.54 -0.75 4.63 4.52 2wc3D1 ASP 141 HB2 -0.19 0.18 0.18 -0.04 2.71 2.83 2wc3D1 ASP 141 HB3 0.05 -0.02 -0.02 -0.04 2.70 2.67 2wc3D1 TRP 142 H -0.23 0.47 -0.02 -0.55 7.97 7.65 2wc3D1 TRP 142 HA 0.15 0.00 0.31 -0.75 4.62 4.33 2wc3D1 TRP 142 HB2 0.21 0.04 0.10 -0.04 3.23 3.54 2wc3D1 TRP 142 HB3 0.29 0.03 -0.02 -0.04 3.23 3.49 2wc3D1 TRP 142 HD1 0.04 -0.05 -0.06 -0.04 7.22 7.12 2wc3D1 TRP 142 HE1 -0.02 -0.01 -0.05 -0.04 10.20 10.08 2wc3D1 TRP 142 HE3 -0.25 -0.02 -0.06 -0.04 7.59 7.22 2wc3D1 TRP 142 HZ2 -0.07 0.02 -0.05 -0.04 7.44 7.30 2wc3D1 TRP 142 HZ3 -0.28 -0.01 -0.08 -0.04 7.13 6.72 2wc3D1 TRP 142 HH2 -0.13 0.18 -0.09 -0.04 7.19 7.11 2wc3D1 PHE 143 H 0.43 0.76 -0.18 -0.55 8.34 8.80 2wc3D1 PHE 143 HA -0.07 -0.03 0.38 -0.75 4.62 4.15 2wc3D1 PHE 143 HB2 0.21 0.04 0.10 -0.04 3.15 3.45 2wc3D1 PHE 143 HB3 0.10 0.12 0.09 -0.04 3.06 3.33 2wc3D1 PHE 143 HD2 -0.11 0.13 -0.09 -0.04 7.28 7.18 2wc3D1 PHE 143 HE2 0.16 -0.02 -0.09 -0.04 7.38 7.38 2wc3D1 PHE 143 HZ 0.14 0.12 -0.05 -0.04 7.32 7.49 2wc3D1 ALA 144 H 0.15 0.50 -0.22 -0.55 8.40 8.28 2wc3D1 ALA 144 HA -0.11 0.05 0.52 -0.75 4.34 4.04 2wc3D1 ALA 144 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 2wc3D1 GLU 145 H 0.07 0.58 -0.04 -0.55 8.60 8.66 2wc3D1 GLU 145 HA -0.03 0.00 0.38 -0.75 4.29 3.89 2wc3D1 GLU 145 HB2 0.08 0.00 0.10 -0.04 2.09 2.23 2wc3D1 GLU 145 HB3 0.16 0.15 0.15 -0.04 1.99 2.42 2wc3D1 GLU 145 HG2 0.08 0.02 -0.34 -0.04 2.34 2.06 2wc3D1 GLU 145 HG3 0.05 -0.01 0.02 -0.04 2.34 2.35 2wc3D1 TYR 146 H 0.01 0.51 -0.19 -0.55 8.29 8.07 2wc3D1 TYR 146 HA -0.22 0.03 0.51 -0.75 4.56 4.11 2wc3D1 TYR 146 HB2 -0.44 0.09 0.13 -0.04 3.06 2.80 2wc3D1 TYR 146 HB3 -0.87 0.08 0.20 -0.04 2.98 2.35 2wc3D1 TYR 146 HD2 -1.02 -0.00 0.02 -0.04 7.15 6.11 2wc3D1 TYR 146 HE2 -0.10 0.02 -0.03 -0.04 6.85 6.71 2wc3D1 SER 147 H -0.67 0.67 -0.05 -0.55 8.46 7.86 2wc3D1 SER 147 HA -1.21 -0.03 0.42 -0.75 4.49 2.91 2wc3D1 SER 147 HB2 -0.55 0.13 0.24 -0.04 3.95 3.72 2wc3D1 SER 147 HB3 -1.01 -0.04 0.09 -0.04 3.93 2.92 2wc3D1 ARG 148 H -0.37 0.70 -0.07 -0.55 8.46 8.17 2wc3D1 ARG 148 HA -0.16 0.02 0.41 -0.75 4.34 3.85 2wc3D1 ARG 148 HB2 -0.09 0.05 0.09 -0.04 1.90 1.91 2wc3D1 ARG 148 HB3 -0.12 0.06 0.15 -0.04 1.80 1.85 2wc3D1 ARG 148 HG2 -0.07 -0.01 -0.20 -0.04 1.67 1.35 2wc3D1 ARG 148 HG3 -0.04 0.01 0.01 -0.04 1.67 1.61 2wc3D1 ARG 148 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.08 2wc3D1 ARG 148 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 2wc3D1 VAL 149 H -0.23 0.49 -0.21 -0.55 8.24 7.74 2wc3D1 VAL 149 HA -0.13 0.01 0.43 -0.75 4.13 3.69 2wc3D1 VAL 149 HB -0.08 0.17 0.16 -0.04 2.12 2.32 2wc3D1 VAL 149 HG13 -0.04 -0.03 -0.10 -0.04 0.97 0.76 2wc3D1 VAL 149 HG23 -0.01 0.03 0.05 -0.04 0.95 0.98 2wc3D1 LEU 150 H -0.51 0.43 -0.30 -0.55 8.37 7.44 2wc3D1 LEU 150 HA -0.18 0.00 0.38 -0.75 4.35 3.79 2wc3D1 LEU 150 HB2 -0.69 0.15 0.15 -0.04 1.64 1.21 2wc3D1 LEU 150 HB3 0.31 -0.07 -0.02 -0.04 1.64 1.82 2wc3D1 LEU 150 HG -0.73 0.26 0.03 -0.04 1.64 1.15 2wc3D1 LEU 150 HD13 -0.42 -0.02 -0.03 -0.04 0.93 0.42 2wc3D1 LEU 150 HD23 0.17 -0.04 -0.09 -0.04 0.89 0.89 2wc3D1 PHE 151 H -0.72 0.65 0.05 -0.55 8.34 7.77 2wc3D1 PHE 151 HA -0.35 0.03 0.46 -0.75 4.62 4.01 2wc3D1 PHE 151 HB2 -0.27 0.08 0.09 -0.04 3.15 3.01 2wc3D1 PHE 151 HB3 -0.34 -0.00 -0.00 -0.04 3.06 2.68 2wc3D1 PHE 151 HD2 -1.02 -0.01 -0.16 -0.04 7.28 6.04 2wc3D1 PHE 151 HE2 -0.81 0.01 -0.09 -0.04 7.38 6.45 2wc3D1 PHE 151 HZ -0.41 -0.04 -0.09 -0.04 7.32 6.73 2wc3D1 GLU 152 H -0.08 0.56 -0.19 -0.55 8.60 8.34 2wc3D1 GLU 152 HA -0.02 0.09 0.48 -0.75 4.29 4.08 2wc3D1 GLU 152 HB2 -0.09 0.05 0.09 -0.04 2.09 2.10 2wc3D1 GLU 152 HB3 -0.05 -0.05 0.04 -0.04 1.99 1.89 2wc3D1 GLU 152 HG2 -0.04 -0.02 -0.01 -0.04 2.34 2.24 2wc3D1 GLU 152 HG3 -0.05 0.33 0.11 -0.04 2.34 2.68 2wc3D1 ASN 153 H -0.21 0.29 -0.24 -0.55 8.53 7.82 2wc3D1 ASN 153 HA -0.13 0.15 0.74 -0.75 4.76 4.76 2wc3D1 ASN 153 HB2 -0.88 0.08 0.17 -0.04 2.88 2.22 2wc3D1 ASN 153 HB3 -0.71 -0.08 0.02 -0.04 2.79 1.98 2wc3D1 ASN 153 HD21 -0.12 -0.11 0.02 -0.04 7.03 6.77 2wc3D1 ASN 153 HD22 -0.24 0.70 0.19 -0.04 7.74 8.35 2wc3D1 PHE 154 H 0.04 0.56 0.06 -0.55 8.34 8.45 2wc3D1 PHE 154 HA 0.15 0.17 0.74 -0.75 4.62 4.92 2wc3D1 PHE 154 HB2 0.50 0.14 0.02 -0.04 3.15 3.77 2wc3D1 PHE 154 HB3 0.16 -0.07 0.07 -0.04 3.06 3.17 2wc3D1 PHE 154 HD2 0.18 0.06 -0.10 -0.04 7.28 7.38 2wc3D1 PHE 154 HE2 0.10 -0.02 -0.05 -0.04 7.38 7.38 2wc3D1 PHE 154 HZ 0.22 -0.03 0.01 -0.04 7.32 7.48 2wc3D1 GLY 155 H 0.30 0.31 -0.05 -0.55 8.43 8.44 2wc3D1 GLY 155 HA2 0.64 0.18 0.37 -0.51 4.01 4.69 2wc3D1 GLY 155 HA3 0.22 0.18 0.35 -0.51 4.01 4.25 2wc3D1 ASP 156 H 0.14 0.11 -0.34 -0.55 8.40 7.76 2wc3D1 ASP 156 HA 0.06 0.06 0.43 -0.75 4.63 4.43 2wc3D1 ASP 156 HB2 0.05 -0.02 0.03 -0.04 2.71 2.73 2wc3D1 ASP 156 HB3 0.06 0.02 0.03 -0.04 2.70 2.76 2wc3D1 ARG 157 H 0.18 0.22 -0.37 -0.55 8.46 7.95 2wc3D1 ARG 157 HA 0.08 0.18 0.78 -0.75 4.34 4.63 2wc3D1 ARG 157 HB2 0.14 -0.01 0.08 -0.04 1.90 2.06 2wc3D1 ARG 157 HB3 0.08 -0.02 -0.06 -0.04 1.80 1.76 2wc3D1 ARG 157 HG2 0.06 0.02 -0.05 -0.04 1.67 1.66 2wc3D1 ARG 157 HG3 0.08 -0.01 -0.28 -0.04 1.67 1.42 2wc3D1 ARG 157 HD2 0.08 -0.03 -0.06 -0.04 3.22 3.16 2wc3D1 ARG 157 HD3 0.07 -0.02 -0.05 -0.04 3.22 3.17 2wc3D1 VAL 158 H 0.19 0.73 0.24 -0.55 8.24 8.85 2wc3D1 VAL 158 HA -0.05 0.10 0.74 -0.75 4.13 4.16 2wc3D1 VAL 158 HB -0.06 0.00 -0.02 -0.04 2.12 2.00 2wc3D1 VAL 158 HG13 -1.03 -0.01 -0.17 -0.04 0.97 -0.28 2wc3D1 VAL 158 HG23 -0.12 -0.02 -0.02 -0.04 0.95 0.75 2wc3D1 LYS 159 H -0.08 0.16 0.21 -0.55 8.42 8.15 2wc3D1 LYS 159 HA 0.30 0.24 0.85 -0.75 4.32 4.95 2wc3D1 LYS 159 HB2 0.02 -0.01 0.03 -0.04 1.87 1.87 2wc3D1 LYS 159 HB3 0.09 0.04 0.09 -0.04 1.79 1.97 2wc3D1 LYS 159 HG2 0.06 0.15 -0.22 -0.04 1.46 1.40 2wc3D1 LYS 159 HG3 0.06 -0.02 -0.09 -0.04 1.46 1.37 2wc3D1 LYS 159 HD2 0.09 -0.12 -0.24 -0.04 1.69 1.38 2wc3D1 LYS 159 HD3 0.16 0.22 -0.67 -0.04 1.68 1.34 2wc3D1 LYS 159 HE2 0.08 0.12 -0.34 -0.04 2.99 2.80 2wc3D1 LYS 159 HE3 0.05 -0.11 -0.10 -0.04 2.99 2.79 2wc3D1 ASN 160 H -0.40 0.13 0.07 -0.55 8.53 7.79 2wc3D1 ASN 160 HA -0.15 0.31 1.09 -0.75 4.76 5.26 2wc3D1 ASN 160 HB2 -1.30 0.06 0.17 -0.04 2.88 1.76 2wc3D1 ASN 160 HB3 -1.85 -0.05 -0.06 -0.04 2.79 0.80 2wc3D1 ASN 160 HD21 -0.09 0.07 -0.12 -0.04 7.03 6.84 2wc3D1 ASN 160 HD22 -0.28 0.04 -0.04 -0.04 7.74 7.42 2wc3D1 TRP 161 H 0.16 0.68 0.31 -0.55 7.97 8.57 2wc3D1 TRP 161 HA -0.12 0.21 1.00 -0.75 4.62 4.95 2wc3D1 TRP 161 HB2 -0.44 0.05 0.06 -0.04 3.23 2.85 2wc3D1 TRP 161 HB3 -0.11 -0.04 -0.06 -0.04 3.23 2.97 2wc3D1 TRP 161 HD1 0.08 0.15 -0.45 -0.04 7.22 6.96 2wc3D1 TRP 161 HE1 0.20 0.40 -0.21 -0.04 10.20 10.54 2wc3D1 TRP 161 HE3 0.02 -0.00 -0.10 -0.04 7.59 7.47 2wc3D1 TRP 161 HZ2 0.26 0.05 -0.30 -0.04 7.44 7.41 2wc3D1 TRP 161 HZ3 -0.06 -0.07 -0.14 -0.04 7.13 6.82 2wc3D1 TRP 161 HH2 0.30 0.04 -0.25 -0.04 7.19 7.24 2wc3D1 ILE 162 H 0.11 0.79 0.32 -0.55 8.25 8.93 2wc3D1 ILE 162 HA -0.03 0.18 0.58 -0.75 4.18 4.16 2wc3D1 ILE 162 HB 0.02 -0.02 0.03 -0.04 1.89 1.88 2wc3D1 ILE 162 HG12 0.14 -0.05 -0.27 -0.04 1.49 1.26 2wc3D1 ILE 162 HG13 0.27 0.09 -0.59 -0.04 1.21 0.94 2wc3D1 ILE 162 HG23 -0.04 -0.06 -0.32 -0.04 0.93 0.47 2wc3D1 ILE 162 HD13 -0.00 0.00 -0.33 -0.04 0.88 0.52 2wc3D1 THR 163 H 0.01 0.72 0.28 -0.55 8.28 8.75 2wc3D1 THR 163 HA 0.21 0.06 0.65 -0.75 4.39 4.56 2wc3D1 THR 163 HB 0.37 -0.03 0.10 -0.04 4.32 4.73 2wc3D1 THR 163 HG23 0.01 0.07 0.06 -0.04 1.22 1.32 2wc3D1 LEU 164 H 0.00 0.17 0.21 -0.55 8.37 8.21 2wc3D1 LEU 164 HA 0.21 0.21 0.96 -0.75 4.35 4.98 2wc3D1 LEU 164 HB2 -0.19 -0.00 0.08 -0.04 1.64 1.49 2wc3D1 LEU 164 HB3 -0.11 0.01 -0.10 -0.04 1.64 1.41 2wc3D1 LEU 164 HG -0.00 -0.05 -0.15 -0.04 1.64 1.39 2wc3D1 LEU 164 HD13 -0.30 0.04 -0.02 -0.04 0.93 0.61 2wc3D1 LEU 164 HD23 -0.32 0.03 -0.12 -0.04 0.89 0.44 2wc3D1 ASN 165 H 0.09 0.69 0.30 -0.55 8.53 9.06 2wc3D1 ASN 165 HA -0.14 0.12 1.00 -0.75 4.76 4.98 2wc3D1 ASN 165 HB2 -0.39 0.01 0.03 -0.04 2.88 2.49 2wc3D1 ASN 165 HB3 -0.62 -0.07 0.23 -0.04 2.79 2.29 2wc3D1 ASN 165 HD21 -0.63 -0.01 -0.19 -0.04 7.03 6.16 2wc3D1 ASN 165 HD22 -1.62 -0.06 -0.13 -0.04 7.74 5.89 2wc3D1 GLU 166 H -0.11 0.55 0.07 -0.55 8.60 8.56 2wc3D1 GLU 166 HA 0.05 0.07 0.51 -0.75 4.29 4.17 2wc3D1 GLU 166 HB2 0.39 0.11 -0.15 -0.04 2.09 2.41 2wc3D1 GLU 166 HB3 0.21 -0.14 0.14 -0.04 1.99 2.17 2wc3D1 GLU 166 HG2 0.10 -0.09 -0.12 -0.04 2.34 2.20 2wc3D1 GLU 166 HG3 0.01 0.00 -0.25 -0.04 2.34 2.07 2wc3D1 PRO 167 HA -0.28 0.04 0.37 -0.51 4.44 4.06 2wc3D1 PRO 167 HB2 -0.65 0.09 -0.03 -0.04 2.28 1.66 2wc3D1 PRO 167 HB3 -0.46 0.03 0.02 -0.04 2.02 1.57 2wc3D1 PRO 167 HG2 -1.53 0.05 0.04 -0.04 2.03 0.55 2wc3D1 PRO 167 HG3 -0.66 0.11 -0.00 -0.04 2.03 1.43 2wc3D1 PRO 167 HD2 -0.16 0.17 0.31 -0.04 3.68 3.96 2wc3D1 PRO 167 HD3 -0.29 0.14 -0.11 -0.04 3.65 3.35 2wc3D1 TRP 168 H 0.21 0.14 -0.19 -0.55 7.97 7.58 2wc3D1 TRP 168 HA 0.06 0.11 0.49 -0.75 4.62 4.52 2wc3D1 TRP 168 HB2 0.22 0.13 0.08 -0.04 3.23 3.62 2wc3D1 TRP 168 HB3 -0.01 -0.10 0.06 -0.04 3.23 3.14 2wc3D1 TRP 168 HD1 -0.46 0.17 0.11 -0.04 7.22 6.99 2wc3D1 TRP 168 HE1 -2.13 0.00 -0.16 -0.04 10.20 7.87 2wc3D1 TRP 168 HE3 -0.14 -0.06 -0.33 -0.04 7.59 7.02 2wc3D1 TRP 168 HZ2 -0.20 0.04 -0.08 -0.04 7.44 7.16 2wc3D1 TRP 168 HZ3 -0.09 -0.03 -0.09 -0.04 7.13 6.89 2wc3D1 TRP 168 HH2 0.10 0.02 -0.08 -0.04 7.19 7.19 2wc3D1 VAL 169 H 0.18 0.17 -0.22 -0.55 8.24 7.83 2wc3D1 VAL 169 HA -0.22 -0.03 0.40 -0.75 4.13 3.53 2wc3D1 VAL 169 HB -0.18 0.17 0.11 -0.04 2.12 2.18 2wc3D1 VAL 169 HG13 -0.42 -0.01 -0.12 -0.04 0.97 0.39 2wc3D1 VAL 169 HG23 0.33 -0.02 -0.00 -0.04 0.95 1.22 2wc3D1 VAL 170 H -0.39 0.46 -0.06 -0.55 8.24 7.70 2wc3D1 VAL 170 HA -0.56 0.02 0.34 -0.75 4.13 3.17 2wc3D1 VAL 170 HB -0.44 0.07 0.13 -0.04 2.12 1.83 2wc3D1 VAL 170 HG13 -0.51 -0.01 -0.08 -0.04 0.97 0.33 2wc3D1 VAL 170 HG23 -0.36 0.03 -0.00 -0.04 0.95 0.58 2wc3D1 ALA 171 H -0.37 0.55 -0.17 -0.55 8.40 7.86 2wc3D1 ALA 171 HA -0.27 0.02 0.34 -0.75 4.34 3.68 2wc3D1 ALA 171 HB3 -0.38 0.05 0.07 -0.04 1.41 1.11 2wc3D1 ILE 172 H -0.84 0.68 0.09 -0.55 8.25 7.63 2wc3D1 ILE 172 HA -0.67 0.02 0.34 -0.75 4.18 3.11 2wc3D1 ILE 172 HB -2.17 0.06 0.15 -0.04 1.89 -0.12 2wc3D1 ILE 172 HG12 -1.50 0.11 0.15 -0.04 1.49 0.21 2wc3D1 ILE 172 HG13 -1.65 0.04 0.01 -0.04 1.21 -0.43 2wc3D1 ILE 172 HG23 -1.12 -0.01 -0.09 -0.04 0.93 -0.32 2wc3D1 ILE 172 HD13 -0.64 -0.01 -0.12 -0.04 0.88 0.07 2wc3D1 VAL 173 H -0.74 0.39 0.12 -0.55 8.24 7.47 2wc3D1 VAL 173 HA -0.43 0.01 0.45 -0.75 4.13 3.41 2wc3D1 VAL 173 HB -0.50 0.15 0.06 -0.04 2.12 1.79 2wc3D1 VAL 173 HG13 -0.52 -0.03 -0.03 -0.04 0.97 0.34 2wc3D1 VAL 173 HG23 -0.16 -0.00 0.03 -0.04 0.95 0.78 2wc3D1 GLY 174 H -0.40 0.40 -0.36 -0.55 8.43 7.53 2wc3D1 GLY 174 HA2 -0.38 0.08 0.30 -0.51 4.01 3.50 2wc3D1 GLY 174 HA3 -0.37 0.28 0.27 -0.51 4.01 3.68 2wc3D1 HIS 175 H -0.21 0.21 -0.14 -0.55 8.41 7.73 2wc3D1 HIS 175 HA -0.13 0.09 0.84 -0.75 4.63 4.67 2wc3D1 HIS 175 HB2 -0.21 0.21 0.06 -0.04 3.26 3.29 2wc3D1 HIS 175 HB3 -0.11 -0.12 -0.06 -0.04 3.20 2.87 2wc3D1 HIS 175 HD2 -0.02 -0.01 -0.07 -0.04 6.97 6.82 2wc3D1 HIS 175 HE1 0.07 -0.07 -0.05 -0.04 7.75 7.66 2wc3D1 LEU 176 H -0.28 0.31 0.24 -0.55 8.37 8.09 2wc3D1 LEU 176 HA -0.07 -0.12 0.86 -0.75 4.35 4.27 2wc3D1 LEU 176 HB2 -0.23 -0.08 0.06 -0.04 1.64 1.35 2wc3D1 LEU 176 HB3 -0.50 0.13 0.26 -0.04 1.64 1.49 2wc3D1 LEU 176 HG 0.02 0.03 -0.15 -0.04 1.64 1.49 2wc3D1 LEU 176 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.85 2wc3D1 LEU 176 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 2wc3D1 TYR 177 H -0.29 0.46 0.26 -0.55 8.29 8.17 2wc3D1 TYR 177 HA -0.03 0.13 0.51 -0.75 4.56 4.41 2wc3D1 TYR 177 HB2 -0.13 -0.06 0.15 -0.04 3.06 2.98 2wc3D1 TYR 177 HB3 -0.04 0.02 0.09 -0.04 2.98 3.02 2wc3D1 TYR 177 HD2 -0.05 0.00 -0.10 -0.04 7.15 6.97 2wc3D1 TYR 177 HE2 0.15 -0.00 -0.07 -0.04 6.85 6.89 2wc3D1 GLY 178 H -0.07 0.12 -0.34 -0.55 8.43 7.60 2wc3D1 GLY 178 HA2 -0.04 -0.04 -0.09 -0.51 4.01 3.33 2wc3D1 GLY 178 HA3 0.04 0.11 0.07 -0.51 4.01 3.71 2wc3D1 VAL 179 H 0.00 0.05 -0.28 -0.55 8.24 7.45 2wc3D1 VAL 179 HA 0.18 0.18 0.35 -0.75 4.13 4.09 2wc3D1 VAL 179 HB -0.03 -0.08 0.05 -0.04 2.12 2.02 2wc3D1 VAL 179 HG13 0.12 -0.02 -0.07 -0.04 0.97 0.95 2wc3D1 VAL 179 HG23 0.07 0.04 -0.09 -0.04 0.95 0.93 2wc3D1 HIS 180 H -0.19 0.44 -0.04 -0.55 8.41 8.07 2wc3D1 HIS 180 HA -0.26 0.17 0.91 -0.75 4.63 4.69 2wc3D1 HIS 180 HB2 -0.38 0.02 -0.27 -0.04 3.26 2.59 2wc3D1 HIS 180 HB3 -0.17 -0.03 -0.00 -0.04 3.20 2.96 2wc3D1 HIS 180 HD2 0.42 0.21 -0.13 -0.04 6.97 7.43 2wc3D1 HIS 180 HE1 -0.11 -0.02 -0.09 -0.04 7.75 7.48 2wc3D1 ALA 181 H -2.05 0.02 0.05 -0.55 8.40 5.87 2wc3D1 ALA 181 HA -1.43 0.11 0.37 -0.75 4.34 2.64 2wc3D1 ALA 181 HB3 -1.23 -0.01 -0.05 -0.04 1.41 0.08 2wc3D1 PRO 182 HA -0.35 -0.03 0.33 -0.51 4.44 3.88 2wc3D1 PRO 182 HB2 -0.11 0.08 0.09 -0.04 2.28 2.30 2wc3D1 PRO 182 HB3 -0.12 -0.10 0.08 -0.04 2.02 1.84 2wc3D1 PRO 182 HG2 -0.46 0.11 -0.04 -0.04 2.03 1.60 2wc3D1 PRO 182 HG3 -0.15 -0.06 0.03 -0.04 2.03 1.80 2wc3D1 PRO 182 HD2 -0.96 0.18 0.23 -0.04 3.68 3.09 2wc3D1 PRO 182 HD3 -0.25 -0.04 0.13 -0.04 3.65 3.45 2wc3D1 GLY 183 H -0.44 0.57 0.22 -0.55 8.43 8.23 2wc3D1 GLY 183 HA2 0.04 0.22 0.17 -0.51 4.01 3.93 2wc3D1 GLY 183 HA3 0.23 0.02 0.24 -0.51 4.01 4.00 2wc3D1 MET 184 H -0.19 0.42 0.16 -0.55 8.47 8.32 2wc3D1 MET 184 HA -0.02 0.17 0.77 -0.75 4.52 4.68 2wc3D1 MET 184 HB2 -0.06 0.00 -0.12 -0.04 2.15 1.93 2wc3D1 MET 184 HB3 -0.08 -0.04 0.11 -0.04 2.03 1.98 2wc3D1 MET 184 HG2 0.02 0.04 -0.17 -0.04 2.63 2.48 2wc3D1 MET 184 HG3 0.01 -0.00 0.00 -0.04 2.56 2.53 2wc3D1 MET 184 HE3 0.05 0.01 -0.06 -0.04 2.10 2.06 2wc3D1 ARG 185 H 0.00 0.14 0.04 -0.55 8.46 8.09 2wc3D1 ARG 185 HA -0.01 0.24 0.67 -0.75 4.34 4.50 2wc3D1 ARG 185 HB2 0.02 -0.08 0.18 -0.04 1.90 1.97 2wc3D1 ARG 185 HB3 0.03 -0.02 0.07 -0.04 1.80 1.84 2wc3D1 ARG 185 HG2 0.04 0.18 -0.43 -0.04 1.67 1.42 2wc3D1 ARG 185 HG3 0.02 -0.07 -0.51 -0.04 1.67 1.07 2wc3D1 ARG 185 HD2 0.02 -0.08 -0.03 -0.04 3.22 3.10 2wc3D1 ARG 185 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.16 2wc3D1 ASP 186 H -0.01 0.61 0.21 -0.55 8.40 8.65 2wc3D1 ASP 186 HA 0.02 0.10 0.81 -0.75 4.63 4.81 2wc3D1 ASP 186 HB2 0.02 0.17 -0.16 -0.04 2.71 2.70 2wc3D1 ASP 186 HB3 0.03 -0.00 0.07 -0.04 2.70 2.76 2wc3D1 ILE 187 H 0.00 0.24 0.19 -0.55 8.25 8.13 2wc3D1 ILE 187 HA -0.10 0.09 0.22 -0.75 4.18 3.63 2wc3D1 ILE 187 HB -0.17 0.07 0.10 -0.04 1.89 1.84 2wc3D1 ILE 187 HG12 -0.79 -0.01 -0.00 -0.04 1.49 0.65 2wc3D1 ILE 187 HG13 -0.06 -0.03 0.07 -0.04 1.21 1.15 2wc3D1 ILE 187 HG23 -0.51 0.02 -0.00 -0.04 0.93 0.40 2wc3D1 ILE 187 HD13 -0.35 0.03 -0.00 -0.04 0.88 0.52 2wc3D1 TYR 188 H 0.25 0.05 -0.13 -0.55 8.29 7.91 2wc3D1 TYR 188 HA 0.04 0.18 0.58 -0.75 4.56 4.61 2wc3D1 TYR 188 HB2 -0.01 -0.08 0.10 -0.04 3.06 3.04 2wc3D1 TYR 188 HB3 0.03 0.09 0.02 -0.04 2.98 3.08 2wc3D1 TYR 188 HD2 -0.01 -0.05 0.06 -0.04 7.15 7.10 2wc3D1 TYR 188 HE2 0.05 0.05 -0.00 -0.04 6.85 6.91 2wc3D1 VAL 189 H 0.10 0.06 -0.18 -0.55 8.24 7.67 2wc3D1 VAL 189 HA 0.04 0.05 0.42 -0.75 4.13 3.88 2wc3D1 VAL 189 HB 0.04 0.22 0.11 -0.04 2.12 2.45 2wc3D1 VAL 189 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.89 2wc3D1 VAL 189 HG23 0.05 -0.01 0.04 -0.04 0.95 0.98 2wc3D1 ALA 190 H -0.04 0.48 -0.26 -0.55 8.40 8.04 2wc3D1 ALA 190 HA -0.23 0.03 0.19 -0.75 4.34 3.58 2wc3D1 ALA 190 HB3 -0.27 0.01 -0.15 -0.04 1.41 0.96 2wc3D1 PHE 191 H 0.07 0.46 -0.23 -0.55 8.34 8.09 2wc3D1 PHE 191 HA -0.11 -0.00 0.52 -0.75 4.62 4.27 2wc3D1 PHE 191 HB2 -0.09 0.17 0.02 -0.04 3.15 3.21 2wc3D1 PHE 191 HB3 -0.14 -0.02 -0.13 -0.04 3.06 2.73 2wc3D1 PHE 191 HD2 -0.23 0.14 0.05 -0.04 7.28 7.20 2wc3D1 PHE 191 HE2 0.01 0.00 -0.02 -0.04 7.38 7.34 2wc3D1 PHE 191 HZ 0.18 0.01 -0.04 -0.04 7.32 7.43 2wc3D1 ARG 192 H 0.06 0.54 -0.13 -0.55 8.46 8.38 2wc3D1 ARG 192 HA 0.10 0.00 0.70 -0.75 4.34 4.39 2wc3D1 ARG 192 HB2 0.05 0.12 0.22 -0.04 1.90 2.24 2wc3D1 ARG 192 HB3 0.04 0.04 0.03 -0.04 1.80 1.86 2wc3D1 ARG 192 HG2 0.07 -0.05 0.08 -0.04 1.67 1.72 2wc3D1 ARG 192 HG3 0.08 0.00 0.10 -0.04 1.67 1.81 2wc3D1 ARG 192 HD2 0.11 0.19 -0.02 -0.04 3.22 3.45 2wc3D1 ARG 192 HD3 0.07 0.00 0.00 -0.04 3.22 3.25 2wc3D1 ALA 193 H -0.10 0.73 -0.10 -0.55 8.40 8.38 2wc3D1 ALA 193 HA -0.02 0.22 0.41 -0.75 4.34 4.19 2wc3D1 ALA 193 HB3 -0.39 0.10 0.04 -0.04 1.41 1.11 2wc3D1 VAL 194 H -0.14 0.45 -0.13 -0.55 8.24 7.87 2wc3D1 VAL 194 HA 0.03 -0.03 0.38 -0.75 4.13 3.76 2wc3D1 VAL 194 HB -0.06 0.18 0.18 -0.04 2.12 2.38 2wc3D1 VAL 194 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 2wc3D1 VAL 194 HG23 -0.35 0.04 0.03 -0.04 0.95 0.63 2wc3D1 HIS 195 H 0.17 0.43 -0.25 -0.55 8.41 8.21 2wc3D1 HIS 195 HA 0.23 0.04 0.33 -0.75 4.63 4.48 2wc3D1 HIS 195 HB2 0.12 0.08 0.18 -0.04 3.26 3.61 2wc3D1 HIS 195 HB3 0.10 0.06 0.17 -0.04 3.20 3.48 2wc3D1 HIS 195 HD2 0.12 -0.02 -0.04 -0.04 6.97 6.97 2wc3D1 HIS 195 HE1 0.25 0.07 -0.03 -0.04 7.75 8.00 2wc3D1 ASN 196 H 0.12 0.77 -0.04 -0.55 8.53 8.83 2wc3D1 ASN 196 HA 0.01 -0.01 0.67 -0.75 4.76 4.68 2wc3D1 ASN 196 HB2 0.15 0.25 0.14 -0.04 2.88 3.37 2wc3D1 ASN 196 HB3 0.15 -0.13 -0.05 -0.04 2.79 2.72 2wc3D1 ASN 196 HD21 0.04 -0.11 -0.33 -0.04 7.03 6.59 2wc3D1 ASN 196 HD22 0.05 0.37 -0.39 -0.04 7.74 7.73 2wc3D1 LEU 197 H -0.00 0.75 -0.13 -0.55 8.37 8.45 2wc3D1 LEU 197 HA -0.22 -0.06 0.47 -0.75 4.35 3.79 2wc3D1 LEU 197 HB2 -0.10 0.25 0.21 -0.04 1.64 1.97 2wc3D1 LEU 197 HB3 -0.32 -0.10 0.01 -0.04 1.64 1.19 2wc3D1 LEU 197 HG -0.74 0.05 0.04 -0.04 1.64 0.94 2wc3D1 LEU 197 HD13 -0.45 -0.03 -0.11 -0.04 0.93 0.30 2wc3D1 LEU 197 HD23 -1.56 -0.04 -0.01 -0.04 0.89 -0.77 2wc3D1 LEU 198 H 0.08 0.55 -0.07 -0.55 8.37 8.37 2wc3D1 LEU 198 HA 0.08 0.02 0.51 -0.75 4.35 4.20 2wc3D1 LEU 198 HB2 0.04 0.11 0.17 -0.04 1.64 1.92 2wc3D1 LEU 198 HB3 0.04 0.03 -0.02 -0.04 1.64 1.64 2wc3D1 LEU 198 HG 0.46 -0.06 0.06 -0.04 1.64 2.06 2wc3D1 LEU 198 HD13 0.17 0.02 0.00 -0.04 0.93 1.07 2wc3D1 LEU 198 HD23 0.16 -0.00 0.06 -0.04 0.89 1.07 2wc3D1 ARG 199 H -0.07 0.50 -0.16 -0.55 8.46 8.18 2wc3D1 ARG 199 HA -0.02 0.07 0.37 -0.75 4.34 4.01 2wc3D1 ARG 199 HB2 -0.04 0.05 0.17 -0.04 1.90 2.04 2wc3D1 ARG 199 HB3 -0.03 -0.08 0.05 -0.04 1.80 1.70 2wc3D1 ARG 199 HG2 -0.10 -0.01 0.04 -0.04 1.67 1.55 2wc3D1 ARG 199 HG3 -0.36 0.16 0.09 -0.04 1.67 1.52 2wc3D1 ARG 199 HD2 -0.07 -0.04 -0.01 -0.04 3.22 3.06 2wc3D1 ARG 199 HD3 -0.08 -0.01 -0.04 -0.04 3.22 3.06 2wc3D1 ALA 200 H 0.07 0.55 -0.26 -0.55 8.40 8.21 2wc3D1 ALA 200 HA 0.16 0.01 0.49 -0.75 4.34 4.24 2wc3D1 ALA 200 HB3 0.11 -0.01 0.01 -0.04 1.41 1.48 2wc3D1 HIS 201 H 0.11 0.65 -0.08 -0.55 8.41 8.55 2wc3D1 HIS 201 HA 0.15 -0.08 0.49 -0.75 4.63 4.44 2wc3D1 HIS 201 HB2 -0.06 -0.16 0.13 -0.04 3.26 3.13 2wc3D1 HIS 201 HB3 -0.03 0.21 0.27 -0.04 3.20 3.61 2wc3D1 HIS 201 HD2 -0.02 0.14 0.01 -0.04 6.97 7.05 2wc3D1 HIS 201 HE1 -0.15 -0.01 -0.14 -0.04 7.75 7.40 2wc3D1 ALA 202 H 0.08 0.62 -0.10 -0.55 8.40 8.44 2wc3D1 ALA 202 HA -0.26 0.08 0.27 -0.75 4.34 3.69 2wc3D1 ALA 202 HB3 0.01 0.08 0.07 -0.04 1.41 1.53 2wc3D1 ARG 203 H 0.03 0.38 -0.35 -0.55 8.46 7.96 2wc3D1 ARG 203 HA -0.00 0.01 0.35 -0.75 4.34 3.95 2wc3D1 ARG 203 HB2 0.11 0.11 0.23 -0.04 1.90 2.31 2wc3D1 ARG 203 HB3 0.05 -0.10 0.00 -0.04 1.80 1.72 2wc3D1 ARG 203 HG2 0.02 0.28 0.10 -0.04 1.67 2.03 2wc3D1 ARG 203 HG3 0.03 -0.15 -0.09 -0.04 1.67 1.42 2wc3D1 ARG 203 HD2 0.00 0.03 0.01 -0.04 3.22 3.22 2wc3D1 ARG 203 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 2wc3D1 ALA 204 H 0.09 0.60 -0.11 -0.55 8.40 8.43 2wc3D1 ALA 204 HA 0.01 -0.04 0.55 -0.75 4.34 4.11 2wc3D1 ALA 204 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 2wc3D1 VAL 205 H -0.18 0.64 -0.07 -0.55 8.24 8.08 2wc3D1 VAL 205 HA -0.16 -0.03 0.41 -0.75 4.13 3.60 2wc3D1 VAL 205 HB -0.24 0.12 0.07 -0.04 2.12 2.03 2wc3D1 VAL 205 HG13 -0.12 0.03 -0.08 -0.04 0.97 0.76 2wc3D1 VAL 205 HG23 -0.44 0.02 -0.03 -0.04 0.95 0.46 2wc3D1 LYS 206 H -0.06 0.57 -0.15 -0.55 8.42 8.23 2wc3D1 LYS 206 HA -0.03 0.04 0.46 -0.75 4.32 4.03 2wc3D1 LYS 206 HB2 -0.03 0.07 0.14 -0.04 1.87 2.01 2wc3D1 LYS 206 HB3 -0.02 0.11 0.18 -0.04 1.79 2.02 2wc3D1 LYS 206 HG2 -0.02 -0.04 -0.12 -0.04 1.46 1.23 2wc3D1 LYS 206 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.41 2wc3D1 LYS 206 HD2 -0.02 0.02 0.01 -0.04 1.69 1.66 2wc3D1 LYS 206 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 2wc3D1 LYS 206 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2wc3D1 LYS 206 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2wc3D1 VAL 207 H 0.02 0.48 -0.10 -0.55 8.24 8.08 2wc3D1 VAL 207 HA -0.01 0.03 0.43 -0.75 4.13 3.82 2wc3D1 VAL 207 HB 0.11 0.08 0.16 -0.04 2.12 2.44 2wc3D1 VAL 207 HG13 0.07 -0.03 -0.04 -0.04 0.97 0.93 2wc3D1 VAL 207 HG23 0.00 0.04 0.04 -0.04 0.95 1.00 2wc3D1 PHE 208 H 0.04 0.54 -0.27 -0.55 8.34 8.10 2wc3D1 PHE 208 HA -0.98 -0.08 0.40 -0.75 4.62 3.20 2wc3D1 PHE 208 HB2 -0.69 0.02 0.10 -0.04 3.15 2.53 2wc3D1 PHE 208 HB3 -0.37 0.30 0.20 -0.04 3.06 3.14 2wc3D1 PHE 208 HD2 -1.77 0.01 -0.08 -0.04 7.28 5.40 2wc3D1 PHE 208 HE2 -0.81 0.09 -0.24 -0.04 7.38 6.38 2wc3D1 PHE 208 HZ -0.02 -0.01 -0.28 -0.04 7.32 6.97 2wc3D1 ARG 209 H -0.05 0.48 -0.17 -0.55 8.46 8.17 2wc3D1 ARG 209 HA -0.20 0.09 0.17 -0.75 4.34 3.65 2wc3D1 ARG 209 HB2 -0.06 0.08 0.04 -0.04 1.90 1.92 2wc3D1 ARG 209 HB3 -0.06 -0.05 0.05 -0.04 1.80 1.70 2wc3D1 ARG 209 HG2 -0.00 0.37 0.13 -0.04 1.67 2.13 2wc3D1 ARG 209 HG3 -0.02 -0.07 0.02 -0.04 1.67 1.56 2wc3D1 ARG 209 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 2wc3D1 ARG 209 HD3 0.14 -0.07 -0.06 -0.04 3.22 3.19 2wc3D1 GLU 210 H -0.14 0.23 -0.75 -0.55 8.60 7.39 2wc3D1 GLU 210 HA -0.10 0.04 0.50 -0.75 4.29 3.98 2wc3D1 GLU 210 HB2 -0.08 0.16 0.09 -0.04 2.09 2.22 2wc3D1 GLU 210 HB3 -0.07 -0.10 0.03 -0.04 1.99 1.81 2wc3D1 GLU 210 HG2 -0.05 -0.06 -0.00 -0.04 2.34 2.19 2wc3D1 GLU 210 HG3 -0.06 0.28 0.09 -0.04 2.34 2.61 2wc3D1 THR 211 H -0.31 0.38 -0.14 -0.55 8.28 7.66 2wc3D1 THR 211 HA -0.15 0.12 0.56 -0.75 4.39 4.16 2wc3D1 THR 211 HB -0.10 -0.05 -0.04 -0.04 4.32 4.08 2wc3D1 THR 211 HG23 -0.05 0.10 -0.02 -0.04 1.22 1.21 2wc3D1 VAL 212 H -0.79 0.61 0.16 -0.55 8.24 7.67 2wc3D1 VAL 212 HA -0.32 0.13 0.69 -0.75 4.13 3.88 2wc3D1 VAL 212 HB -2.10 0.01 0.15 -0.04 2.12 0.13 2wc3D1 VAL 212 HG13 -0.14 -0.02 -0.06 -0.04 0.97 0.71 2wc3D1 VAL 212 HG23 -0.50 -0.01 -0.04 -0.04 0.95 0.36 2wc3D1 LYS 213 H -0.19 0.23 0.09 -0.55 8.42 8.00 2wc3D1 LYS 213 HA -0.18 0.19 0.40 -0.75 4.32 3.98 2wc3D1 LYS 213 HB2 -0.08 -0.04 0.05 -0.04 1.87 1.75 2wc3D1 LYS 213 HB3 -0.07 -0.01 0.07 -0.04 1.79 1.74 2wc3D1 LYS 213 HG2 -0.14 0.07 -0.16 -0.04 1.46 1.19 2wc3D1 LYS 213 HG3 -0.08 -0.06 -0.01 -0.04 1.46 1.27 2wc3D1 LYS 213 HD2 -0.08 -0.10 0.01 -0.04 1.69 1.48 2wc3D1 LYS 213 HD3 -0.14 0.11 -0.12 -0.04 1.68 1.49 2wc3D1 LYS 213 HE2 -0.12 0.17 -0.14 -0.04 2.99 2.86 2wc3D1 LYS 213 HE3 -0.07 -0.13 -0.00 -0.04 2.99 2.74 2wc3D1 ASP 214 H -0.09 0.06 -0.16 -0.55 8.40 7.66 2wc3D1 ASP 214 HA 0.00 0.20 0.82 -0.75 4.63 4.90 2wc3D1 ASP 214 HB2 0.02 0.01 0.14 -0.04 2.71 2.84 2wc3D1 ASP 214 HB3 -0.00 -0.04 0.03 -0.04 2.70 2.65 2wc3D1 GLY 215 H -0.07 0.24 -0.41 -0.55 8.43 7.64 2wc3D1 GLY 215 HA2 0.18 0.19 0.66 -0.51 4.01 4.53 2wc3D1 GLY 215 HA3 0.32 -0.03 0.22 -0.51 4.01 4.00 2wc3D1 LYS 216 H 0.23 0.74 0.40 -0.55 8.42 9.24 2wc3D1 LYS 216 HA 0.21 0.17 0.93 -0.75 4.32 4.88 2wc3D1 LYS 216 HB2 0.13 -0.08 0.13 -0.04 1.87 2.01 2wc3D1 LYS 216 HB3 0.35 -0.06 -0.01 -0.04 1.79 2.03 2wc3D1 ILE 217 H -0.00 0.24 0.19 -0.55 8.25 8.13 2wc3D1 ILE 217 HA -0.15 0.22 1.01 -0.75 4.18 4.50 2wc3D1 ILE 217 HB -1.69 0.04 -0.18 -0.04 1.89 0.03 2wc3D1 ILE 217 HG12 -0.36 0.01 -0.12 -0.04 1.49 0.98 2wc3D1 ILE 217 HG13 -0.30 -0.04 -0.06 -0.04 1.21 0.78 2wc3D1 ILE 217 HG23 -0.36 0.02 0.06 -0.04 0.93 0.61 2wc3D1 ILE 217 HD13 -0.68 -0.01 -0.13 -0.04 0.88 0.01 2wc3D1 GLY 218 H -0.45 0.69 0.32 -0.55 8.43 8.44 2wc3D1 GLY 218 HA2 -0.56 0.23 0.97 -0.51 4.01 4.14 2wc3D1 GLY 218 HA3 -1.80 0.03 0.40 -0.51 4.01 2.14 2wc3D1 ILE 219 H -0.42 0.41 0.32 -0.55 8.25 8.02 2wc3D1 ILE 219 HA -0.23 -0.08 0.85 -0.75 4.18 3.96 2wc3D1 ILE 219 HB -0.23 0.07 -0.05 -0.04 1.89 1.64 2wc3D1 ILE 219 HG12 -0.99 0.04 -0.17 -0.04 1.49 0.33 2wc3D1 ILE 219 HG13 -0.39 -0.10 0.25 -0.04 1.21 0.93 2wc3D1 ILE 219 HG23 -0.36 0.04 0.01 -0.04 0.93 0.57 2wc3D1 ILE 219 HD13 -0.52 0.01 -0.01 -0.04 0.88 0.32 2wc3D1 VAL 220 H -0.37 0.54 0.37 -0.55 8.24 8.22 2wc3D1 VAL 220 HA -0.30 0.35 1.02 -0.75 4.13 4.44 2wc3D1 VAL 220 HB -0.17 0.04 0.23 -0.04 2.12 2.18 2wc3D1 VAL 220 HG13 -0.07 -0.04 -0.29 -0.04 0.97 0.53 2wc3D1 VAL 220 HG23 -0.06 -0.01 -0.18 -0.04 0.95 0.67 2wc3D1 PHE 221 H -0.05 0.66 0.37 -0.55 8.34 8.77 2wc3D1 PHE 221 HA -0.00 -0.04 1.06 -0.75 4.62 4.89 2wc3D1 PHE 221 HB2 0.16 0.04 0.13 -0.04 3.15 3.44 2wc3D1 PHE 221 HB3 0.13 0.11 0.06 -0.04 3.06 3.31 2wc3D1 PHE 221 HD2 -0.04 -0.03 0.03 -0.04 7.28 7.20 2wc3D1 PHE 221 HE2 -0.25 0.04 -0.04 -0.04 7.38 7.08 2wc3D1 PHE 221 HZ -0.11 0.10 -0.12 -0.04 7.32 7.15 2wc3D1 ASN 222 H 0.19 0.00 0.20 -0.55 8.53 8.37 2wc3D1 ASN 222 HA 0.14 0.09 0.71 -0.75 4.76 4.94 2wc3D1 ASN 222 HB2 0.00 0.03 0.03 -0.04 2.88 2.90 2wc3D1 ASN 222 HB3 0.11 -0.05 0.08 -0.04 2.79 2.88 2wc3D1 ASN 222 HD21 -0.65 0.09 -0.01 -0.04 7.03 6.42 2wc3D1 ASN 222 HD22 -0.33 -0.02 -0.18 -0.04 7.74 7.17 2wc3D1 ASN 223 H 0.11 0.21 0.16 -0.55 8.53 8.46 2wc3D1 ASN 223 HA 0.08 0.11 0.60 -0.75 4.76 4.80 2wc3D1 ASN 223 HB2 0.35 0.05 0.07 -0.04 2.88 3.31 2wc3D1 ASN 223 HB3 0.32 0.02 0.10 -0.04 2.79 3.19 2wc3D1 ASN 223 HD21 0.37 0.02 -0.11 -0.04 7.03 7.26 2wc3D1 ASN 223 HD22 0.28 0.33 -0.01 -0.04 7.74 8.30 2wc3D1 GLY 224 H 0.01 0.23 0.11 -0.55 8.43 8.23 2wc3D1 GLY 224 HA2 -0.07 0.21 0.96 -0.51 4.01 4.60 2wc3D1 GLY 224 HA3 -0.38 0.01 0.27 -0.51 4.01 3.40 2wc3D1 TYR 225 H 0.08 0.44 0.29 -0.55 8.29 8.55 2wc3D1 TYR 225 HA -0.27 0.17 0.82 -0.75 4.56 4.54 2wc3D1 TYR 225 HB2 0.13 0.01 0.07 -0.04 3.06 3.23 2wc3D1 TYR 225 HB3 0.01 -0.11 0.19 -0.04 2.98 3.04 2wc3D1 TYR 225 HD2 -0.49 -0.03 -0.02 -0.04 7.15 6.57 2wc3D1 TYR 225 HE2 -1.37 0.02 -0.11 -0.04 6.85 5.35 2wc3D1 PHE 226 H -0.31 0.24 0.11 -0.55 8.34 7.83 2wc3D1 PHE 226 HA -0.10 0.27 0.79 -0.75 4.62 4.82 2wc3D1 PHE 226 HB2 -0.11 0.02 0.09 -0.04 3.15 3.10 2wc3D1 PHE 226 HB3 -0.06 0.01 -0.03 -0.04 3.06 2.95 2wc3D1 PHE 226 HD2 0.13 0.05 -0.12 -0.04 7.28 7.30 2wc3D1 PHE 226 HE2 0.07 0.00 -0.15 -0.04 7.38 7.27 2wc3D1 PHE 226 HZ -0.14 -0.01 -0.12 -0.04 7.32 7.01 2wc3D1 GLU 227 H -0.07 0.53 0.40 -0.55 8.60 8.92 2wc3D1 GLU 227 HA -0.25 0.23 0.91 -0.75 4.29 4.42 2wc3D1 GLU 227 HB2 -0.17 -0.06 0.02 -0.04 2.09 1.84 2wc3D1 GLU 227 HB3 -0.17 0.09 0.04 -0.04 1.99 1.91 2wc3D1 GLU 227 HG2 -0.80 0.09 -0.17 -0.04 2.34 1.42 2wc3D1 GLU 227 HG3 -0.92 -0.05 -0.44 -0.04 2.34 0.88 2wc3D1 PRO 228 HA 0.00 0.21 0.59 -0.51 4.44 4.73 2wc3D1 PRO 228 HB2 0.01 0.20 0.08 -0.04 2.28 2.53 2wc3D1 PRO 228 HB3 0.01 -0.02 -0.09 -0.04 2.02 1.88 2wc3D1 PRO 228 HG2 -0.00 0.04 0.04 -0.04 2.03 2.07 2wc3D1 PRO 228 HG3 0.00 0.03 0.06 -0.04 2.03 2.09 2wc3D1 PRO 228 HD2 -0.07 0.09 0.19 -0.04 3.68 3.85 2wc3D1 PRO 228 HD3 -0.06 0.16 0.19 -0.04 3.65 3.89 2wc3D1 ALA 229 H 0.02 0.53 0.36 -0.55 8.40 8.76 2wc3D1 ALA 229 HA 0.02 0.10 0.52 -0.75 4.34 4.23 2wc3D1 ALA 229 HB3 0.03 -0.03 -0.03 -0.04 1.41 1.34 2wc3D1 SER 230 H 0.02 0.13 -0.10 -0.55 8.46 7.97 2wc3D1 SER 230 HA 0.02 0.21 0.44 -0.75 4.49 4.41 2wc3D1 SER 230 HB2 0.02 -0.03 0.20 -0.04 3.95 4.10 2wc3D1 SER 230 HB3 0.02 0.18 -0.13 -0.04 3.93 3.96 2wc3D1 GLU 231 H 0.01 0.17 0.13 -0.55 8.60 8.37 2wc3D1 GLU 231 HA 0.01 0.26 0.78 -0.75 4.29 4.59 2wc3D1 GLU 231 HB2 0.01 -0.01 0.05 -0.04 2.09 2.11 2wc3D1 GLU 231 HB3 0.01 0.05 0.14 -0.04 1.99 2.15 2wc3D1 GLU 231 HG2 0.02 0.07 -0.12 -0.04 2.34 2.27 2wc3D1 GLU 231 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.26 2wc3D1 LYS 232 H 0.01 0.00 -0.16 -0.55 8.42 7.72 2wc3D1 LYS 232 HA -0.00 0.12 0.54 -0.75 4.32 4.22 2wc3D1 GLU 233 H -0.02 0.22 0.22 -0.55 8.60 8.47 2wc3D1 GLU 233 HA -0.01 0.14 0.44 -0.75 4.29 4.10 2wc3D1 GLU 234 H -0.07 0.06 -0.28 -0.55 8.60 7.77 2wc3D1 GLU 234 HA -0.17 0.14 0.38 -0.75 4.29 3.89 2wc3D1 ASP 235 H 0.00 0.28 -0.26 -0.55 8.40 7.87 2wc3D1 ASP 235 HA 0.06 -0.02 0.42 -0.75 4.63 4.33 2wc3D1 ASP 235 HB2 0.02 0.13 0.11 -0.04 2.71 2.93 2wc3D1 ASP 235 HB3 0.02 0.01 0.18 -0.04 2.70 2.87 2wc3D1 ILE 236 H 0.01 0.55 -0.08 -0.55 8.25 8.18 2wc3D1 ILE 236 HA 0.02 0.03 0.40 -0.75 4.18 3.88 2wc3D1 ILE 236 HB 0.01 0.05 0.08 -0.04 1.89 1.99 2wc3D1 ILE 236 HG12 0.02 -0.02 0.02 -0.04 1.49 1.47 2wc3D1 ILE 236 HG13 0.01 0.18 -0.18 -0.04 1.21 1.17 2wc3D1 ILE 236 HG23 0.03 0.00 -0.08 -0.04 0.93 0.85 2wc3D1 ILE 236 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.84 2wc3D1 ARG 237 H -0.01 0.61 -0.19 -0.55 8.46 8.31 2wc3D1 ARG 237 HA 0.03 0.01 0.55 -0.75 4.34 4.18 2wc3D1 ARG 237 HB2 -0.03 0.06 0.12 -0.04 1.90 2.00 2wc3D1 ARG 237 HB3 -0.05 0.08 0.15 -0.04 1.80 1.93 2wc3D1 ARG 237 HG2 -0.06 0.03 -0.06 -0.04 1.67 1.53 2wc3D1 ARG 237 HG3 0.01 -0.07 -0.03 -0.04 1.67 1.54 2wc3D1 ARG 237 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.13 2wc3D1 ARG 237 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.15 2wc3D1 ALA 238 H 0.02 0.54 -0.18 -0.55 8.40 8.23 2wc3D1 ALA 238 HA 0.04 0.04 0.28 -0.75 4.34 3.95 2wc3D1 ALA 238 HB3 0.04 0.03 -0.04 -0.04 1.41 1.39 2wc3D1 VAL 239 H 0.02 0.53 -0.23 -0.55 8.24 8.02 2wc3D1 VAL 239 HA -0.04 -0.03 0.37 -0.75 4.13 3.67 2wc3D1 VAL 239 HB 0.03 0.16 0.08 -0.04 2.12 2.35 2wc3D1 VAL 239 HG13 0.04 -0.01 -0.20 -0.04 0.97 0.76 2wc3D1 VAL 239 HG23 0.01 -0.01 -0.29 -0.04 0.95 0.62 2wc3D1 ARG 240 H 0.07 0.51 -0.17 -0.55 8.46 8.32 2wc3D1 ARG 240 HA 0.16 -0.00 0.37 -0.75 4.34 4.11 2wc3D1 ARG 240 HB2 0.08 0.14 0.20 -0.04 1.90 2.28 2wc3D1 ARG 240 HB3 0.09 0.08 0.16 -0.04 1.80 2.10 2wc3D1 ARG 240 HG2 0.10 -0.07 -0.02 -0.04 1.67 1.63 2wc3D1 ARG 240 HG3 0.14 -0.03 0.07 -0.04 1.67 1.81 2wc3D1 ARG 240 HD2 0.08 0.00 0.01 -0.04 3.22 3.26 2wc3D1 ARG 240 HD3 0.08 0.03 0.01 -0.04 3.22 3.30 2wc3D1 PHE 241 H 0.16 0.60 -0.23 -0.55 8.34 8.32 2wc3D1 PHE 241 HA -0.02 -0.07 0.28 -0.75 4.62 4.06 2wc3D1 PHE 241 HB2 -0.06 -0.03 0.01 -0.04 3.15 3.02 2wc3D1 PHE 241 HB3 -0.10 0.17 0.08 -0.04 3.06 3.17 2wc3D1 PHE 241 HD2 -0.15 -0.01 -0.19 -0.04 7.28 6.90 2wc3D1 PHE 241 HE2 -0.37 0.01 -0.10 -0.04 7.38 6.88 2wc3D1 PHE 241 HZ -1.61 -0.01 -0.05 -0.04 7.32 5.60 2wc3D1 MET 242 H -0.08 0.51 -0.22 -0.55 8.47 8.14 2wc3D1 MET 242 HA -0.44 0.01 0.34 -0.75 4.52 3.68 2wc3D1 MET 242 HB2 -0.74 0.10 0.11 -0.04 2.15 1.58 2wc3D1 MET 242 HB3 -1.71 -0.10 -0.04 -0.04 2.03 0.15 2wc3D1 MET 242 HG2 -0.16 0.27 -0.01 -0.04 2.63 2.70 2wc3D1 MET 242 HG3 -0.53 -0.07 -0.12 -0.04 2.56 1.80 2wc3D1 MET 242 HE3 -0.22 -0.03 -0.07 -0.04 2.10 1.74 2wc3D1 HIS 243 H -0.00 0.73 -0.09 -0.55 8.41 8.50 2wc3D1 HIS 243 HA 0.13 -0.02 0.53 -0.75 4.63 4.52 2wc3D1 HIS 243 HB2 0.22 0.01 0.11 -0.04 3.26 3.57 2wc3D1 HIS 243 HB3 0.08 0.16 0.18 -0.04 3.20 3.57 2wc3D1 HIS 243 HD2 0.10 0.01 -0.04 -0.04 6.97 7.00 2wc3D1 HIS 243 HE1 -0.12 -0.02 0.01 -0.04 7.75 7.58 2wc3D1 GLN 244 H -0.11 0.52 -0.23 -0.55 8.47 8.11 2wc3D1 GLN 244 HA -0.28 0.01 0.20 -0.75 4.36 3.54 2wc3D1 GLN 244 HB2 -0.10 0.15 0.13 -0.04 2.15 2.29 2wc3D1 GLN 244 HB3 -0.06 -0.14 -0.05 -0.04 2.02 1.74 2wc3D1 GLN 244 HG2 -0.02 0.00 0.00 -0.04 2.40 2.34 2wc3D1 GLN 244 HG3 0.04 0.16 0.04 -0.04 2.39 2.59 2wc3D1 GLN 244 HE21 0.07 -0.06 0.01 -0.04 6.97 6.95 2wc3D1 GLN 244 HE22 0.09 0.11 -0.01 -0.04 7.69 7.84 2wc3D1 PHE 245 H -0.30 0.33 -0.27 -0.55 8.34 7.55 2wc3D1 PHE 245 HA -0.20 0.06 0.58 -0.75 4.62 4.31 2wc3D1 PHE 245 HB2 -0.90 -0.04 0.01 -0.04 3.15 2.17 2wc3D1 PHE 245 HB3 -0.85 0.07 0.12 -0.04 3.06 2.36 2wc3D1 PHE 245 HD2 -0.05 0.00 -0.01 -0.04 7.28 7.18 2wc3D1 PHE 245 HE2 0.16 -0.02 -0.05 -0.04 7.38 7.43 2wc3D1 PHE 245 HZ 0.04 -0.05 -0.05 -0.04 7.32 7.23 2wc3D1 ASN 246 H -0.36 0.50 0.06 -0.55 8.53 8.19 2wc3D1 ASN 246 HA -1.57 0.05 0.48 -0.75 4.76 2.97 2wc3D1 ASN 246 HB2 -0.45 -0.01 0.13 -0.04 2.88 2.51 2wc3D1 ASN 246 HB3 -0.20 0.01 0.03 -0.04 2.79 2.59 2wc3D1 ASN 246 HD21 -1.43 -0.08 -0.07 -0.04 7.03 5.41 2wc3D1 ASN 246 HD22 -0.88 0.02 -0.03 -0.04 7.74 6.80 2wc3D1 ASN 247 H -0.26 0.34 -0.01 -0.55 8.53 8.05 2wc3D1 ASN 247 HA -0.09 0.30 0.98 -0.75 4.76 5.20 2wc3D1 ASN 247 HB2 -0.31 0.26 0.24 -0.04 2.88 3.04 2wc3D1 ASN 247 HB3 -0.12 -0.16 0.30 -0.04 2.79 2.78 2wc3D1 ASN 247 HD21 0.51 0.22 0.17 -0.04 7.03 7.90 2wc3D1 ASN 247 HD22 0.91 -0.00 0.14 -0.04 7.74 8.75 2wc3D1 TYR 248 H -0.19 0.13 0.18 -0.55 8.29 7.85 2wc3D1 TYR 248 HA -0.61 -0.01 0.29 -0.75 4.56 3.48 2wc3D1 TYR 248 HB2 -0.36 0.01 0.07 -0.04 3.06 2.74 2wc3D1 TYR 248 HB3 0.02 0.02 0.12 -0.04 2.98 3.10 2wc3D1 TYR 248 HD2 0.08 -0.05 -0.15 -0.04 7.15 6.99 2wc3D1 TYR 248 HE2 0.33 0.03 -0.03 -0.04 6.85 7.14 2wc3D1 PRO 249 HA -0.00 0.01 0.40 -0.51 4.44 4.33 2wc3D1 PRO 249 HB2 -0.23 0.14 0.07 -0.04 2.28 2.21 2wc3D1 PRO 249 HB3 0.04 0.00 0.07 -0.04 2.02 2.08 2wc3D1 PRO 249 HG2 -1.08 0.04 -0.15 -0.04 2.03 0.79 2wc3D1 PRO 249 HG3 -0.35 0.05 -0.03 -0.04 2.03 1.66 2wc3D1 PRO 249 HD2 -0.77 0.21 -0.35 -0.04 3.68 2.74 2wc3D1 PRO 249 HD3 -2.19 0.00 0.02 -0.04 3.65 1.45 2wc3D1 LEU 250 H -0.24 0.42 -0.25 -0.55 8.37 7.75 2wc3D1 LEU 250 HA -0.09 -0.00 0.38 -0.75 4.35 3.88 2wc3D1 LEU 250 HB2 -0.17 0.20 0.22 -0.04 1.64 1.85 2wc3D1 LEU 250 HB3 -0.42 -0.03 0.04 -0.04 1.64 1.18 2wc3D1 LEU 250 HG -0.94 -0.04 -0.19 -0.04 1.64 0.43 2wc3D1 LEU 250 HD13 0.00 -0.03 0.10 -0.04 0.93 0.97 2wc3D1 LEU 250 HD23 -0.22 -0.00 0.03 -0.04 0.89 0.66 2wc3D1 PHE 251 H -0.16 0.23 -0.25 -0.55 8.34 7.61 2wc3D1 PHE 251 HA -0.02 0.21 1.01 -0.75 4.62 5.06 2wc3D1 PHE 251 HB2 -0.39 0.03 0.02 -0.04 3.15 2.78 2wc3D1 PHE 251 HB3 0.03 0.00 0.06 -0.04 3.06 3.11 2wc3D1 PHE 251 HD2 -0.12 0.07 -0.03 -0.04 7.28 7.17 2wc3D1 PHE 251 HE2 0.07 0.02 -0.04 -0.04 7.38 7.39 2wc3D1 PHE 251 HZ -0.02 -0.02 -0.36 -0.04 7.32 6.88 2wc3D1 LEU 252 H -0.20 0.63 0.15 -0.55 8.37 8.39 2wc3D1 LEU 252 HA -0.11 0.10 0.59 -0.75 4.35 4.17 2wc3D1 LEU 252 HB2 -0.35 -0.05 -0.09 -0.04 1.64 1.12 2wc3D1 LEU 252 HB3 -0.75 0.06 -0.04 -0.04 1.64 0.87 2wc3D1 LEU 252 HG -0.23 -0.04 -0.01 -0.04 1.64 1.32 2wc3D1 LEU 252 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.86 2wc3D1 LEU 252 HD23 0.21 0.02 -0.05 -0.04 0.89 1.02 2wc3D1 ASN 253 H -0.15 0.58 0.06 -0.55 8.53 8.48 2wc3D1 ASN 253 HA 0.16 0.04 0.52 -0.75 4.76 4.72 2wc3D1 ASN 253 HB2 0.14 -0.01 0.15 -0.04 2.88 3.12 2wc3D1 ASN 253 HB3 0.06 0.12 0.05 -0.04 2.79 2.98 2wc3D1 ASN 253 HD21 0.11 -0.06 -0.21 -0.04 7.03 6.83 2wc3D1 ASN 253 HD22 0.08 0.39 -0.52 -0.04 7.74 7.65 2wc3D1 PRO 254 HA -0.09 -0.07 0.34 -0.51 4.44 4.10 2wc3D1 PRO 254 HB2 -0.09 0.12 -0.05 -0.04 2.28 2.21 2wc3D1 PRO 254 HB3 -0.25 -0.08 -0.13 -0.04 2.02 1.52 2wc3D1 PRO 254 HG2 -0.24 0.11 0.09 -0.04 2.03 1.95 2wc3D1 PRO 254 HG3 -0.66 -0.13 -0.31 -0.04 2.03 0.88 2wc3D1 PRO 254 HD2 -0.08 -0.12 -0.55 -0.04 3.68 2.89 2wc3D1 PRO 254 HD3 -0.05 0.04 0.03 -0.04 3.65 3.64 2wc3D1 ILE 255 H -0.08 0.34 -0.34 -0.55 8.25 7.62 2wc3D1 ILE 255 HA -0.08 0.10 0.07 -0.75 4.18 3.52 2wc3D1 ILE 255 HB -0.22 -0.06 0.17 -0.04 1.89 1.73 2wc3D1 ILE 255 HG12 -0.00 0.16 0.04 -0.04 1.49 1.65 2wc3D1 ILE 255 HG13 -0.02 -0.02 0.05 -0.04 1.21 1.19 2wc3D1 ILE 255 HG23 -0.42 0.03 -0.12 -0.04 0.93 0.38 2wc3D1 ILE 255 HD13 -0.08 -0.07 -0.05 -0.04 0.88 0.64 2wc3D1 TYR 256 H 0.01 0.59 -0.09 -0.55 8.29 8.26 2wc3D1 TYR 256 HA 0.04 0.17 0.73 -0.75 4.56 4.74 2wc3D1 TYR 256 HB2 0.03 0.09 0.11 -0.04 3.06 3.25 2wc3D1 TYR 256 HB3 0.15 -0.02 0.02 -0.04 2.98 3.09 2wc3D1 TYR 256 HD2 -0.10 -0.03 0.05 -0.04 7.15 7.03 2wc3D1 TYR 256 HE2 0.02 -0.07 -0.01 -0.04 6.85 6.75 2wc3D1 ARG 257 H 0.12 0.58 0.05 -0.55 8.46 8.65 2wc3D1 ARG 257 HA 0.11 0.22 1.03 -0.75 4.34 4.95 2wc3D1 ARG 257 HB2 0.15 0.01 0.07 -0.04 1.90 2.08 2wc3D1 ARG 257 HB3 0.11 -0.09 0.14 -0.04 1.80 1.92 2wc3D1 ARG 257 HG2 0.17 0.12 -0.15 -0.04 1.67 1.77 2wc3D1 ARG 257 HG3 0.35 -0.01 -0.14 -0.04 1.67 1.82 2wc3D1 ARG 257 HD2 0.16 -0.10 -0.01 -0.04 3.22 3.23 2wc3D1 ARG 257 HD3 0.09 -0.04 0.00 -0.04 3.22 3.24 2wc3D1 GLY 258 H 0.03 0.41 -0.07 -0.55 8.43 8.25 2wc3D1 GLY 258 HA2 0.00 0.14 0.31 -0.51 4.01 3.95 2wc3D1 GLY 258 HA3 0.02 0.00 0.30 -0.51 4.01 3.82 2wc3D1 ASP 259 H 0.01 0.32 -0.39 -0.55 8.40 7.80 2wc3D1 ASP 259 HA 0.02 0.03 0.46 -0.75 4.63 4.39 2wc3D1 ASP 259 HB2 0.06 0.07 -0.27 -0.04 2.71 2.52 2wc3D1 ASP 259 HB3 0.08 0.06 -0.17 -0.04 2.70 2.63 2wc3D1 TYR 260 H 0.10 0.05 0.06 -0.55 8.29 7.94 2wc3D1 TYR 260 HA 0.00 0.21 0.60 -0.75 4.56 4.62 2wc3D1 TYR 260 HB2 -0.05 -0.07 0.02 -0.04 3.06 2.92 2wc3D1 TYR 260 HB3 -0.03 0.01 0.05 -0.04 2.98 2.96 2wc3D1 TYR 260 HD2 -0.28 0.10 0.07 -0.04 7.15 6.99 2wc3D1 TYR 260 HE2 -0.27 -0.01 -0.02 -0.04 6.85 6.51 2wc3D1 PRO 261 HA 0.10 0.16 0.39 -0.51 4.44 4.57 2wc3D1 PRO 261 HB2 0.05 -0.17 -0.05 -0.04 2.28 2.06 2wc3D1 PRO 261 HB3 0.07 0.09 0.07 -0.04 2.02 2.21 2wc3D1 PRO 261 HG2 0.04 -0.01 -0.01 -0.04 2.03 2.01 2wc3D1 PRO 261 HG3 0.00 0.11 -0.23 -0.04 2.03 1.87 2wc3D1 PRO 261 HD2 0.21 0.06 0.22 -0.04 3.68 4.13 2wc3D1 PRO 261 HD3 0.09 0.33 0.19 -0.04 3.65 4.21 2wc3D1 GLU 262 H 0.07 0.18 0.13 -0.55 8.60 8.44 2wc3D1 GLU 262 HA 0.07 0.14 0.17 -0.75 4.29 3.91 2wc3D1 GLU 262 HB2 0.05 0.08 0.14 -0.04 2.09 2.32 2wc3D1 GLU 262 HB3 0.06 -0.06 0.13 -0.04 1.99 2.08 2wc3D1 GLU 262 HG2 0.04 -0.03 -0.07 -0.04 2.34 2.24 2wc3D1 GLU 262 HG3 0.04 0.06 0.01 -0.04 2.34 2.40 2wc3D1 LEU 263 H 0.08 0.11 -0.08 -0.55 8.37 7.93 2wc3D1 LEU 263 HA 0.10 0.10 0.31 -0.75 4.35 4.11 2wc3D1 LEU 263 HB2 0.17 0.01 -0.02 -0.04 1.64 1.76 2wc3D1 LEU 263 HB3 0.29 0.05 -0.00 -0.04 1.64 1.94 2wc3D1 LEU 263 HG 0.09 -0.05 -0.01 -0.04 1.64 1.63 2wc3D1 LEU 263 HD13 0.12 0.02 -0.13 -0.04 0.93 0.90 2wc3D1 LEU 263 HD23 0.05 0.01 -0.06 -0.04 0.89 0.86 2wc3D1 VAL 264 H 0.10 0.10 -0.43 -0.55 8.24 7.46 2wc3D1 VAL 264 HA 0.21 0.07 0.49 -0.75 4.13 4.14 2wc3D1 VAL 264 HB 0.09 0.17 -0.00 -0.04 2.12 2.33 2wc3D1 VAL 264 HG13 0.03 0.00 -0.15 -0.04 0.97 0.81 2wc3D1 VAL 264 HG23 0.05 0.01 -0.14 -0.04 0.95 0.83 2wc3D1 LEU 265 H 0.06 0.59 -0.18 -0.55 8.37 8.29 2wc3D1 LEU 265 HA -0.11 -0.00 0.31 -0.75 4.35 3.80 2wc3D1 LEU 265 HB2 0.04 0.16 0.05 -0.04 1.64 1.85 2wc3D1 LEU 265 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.55 2wc3D1 LEU 265 HG 0.12 0.11 -0.15 -0.04 1.64 1.68 2wc3D1 LEU 265 HD13 0.13 -0.01 -0.05 -0.04 0.93 0.96 2wc3D1 LEU 265 HD23 0.05 -0.04 -0.03 -0.04 0.89 0.83 2wc3D1 GLU 266 H 0.04 0.41 -0.25 -0.55 8.60 8.25 2wc3D1 GLU 266 HA -0.04 0.02 0.39 -0.75 4.29 3.92 2wc3D1 GLU 266 HB2 0.05 0.11 0.11 -0.04 2.09 2.32 2wc3D1 GLU 266 HB3 0.00 -0.02 -0.05 -0.04 1.99 1.88 2wc3D1 GLU 266 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 2wc3D1 GLU 266 HG3 0.02 0.10 -0.02 -0.04 2.34 2.40 2wc3D1 PHE 267 H 0.10 0.30 -0.52 -0.55 8.34 7.67 2wc3D1 PHE 267 HA -0.17 0.11 0.61 -0.75 4.62 4.43 2wc3D1 PHE 267 HB2 -0.18 -0.02 0.02 -0.04 3.15 2.93 2wc3D1 PHE 267 HB3 0.05 0.10 0.18 -0.04 3.06 3.34 2wc3D1 PHE 267 HD2 -0.15 0.02 -0.02 -0.04 7.28 7.08 2wc3D1 PHE 267 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.28 2wc3D1 PHE 267 HZ 0.03 -0.03 -0.02 -0.04 7.32 7.26 2wc3D1 ALA 268 H -0.21 0.57 0.09 -0.55 8.40 8.30 2wc3D1 ALA 268 HA -1.07 0.17 0.80 -0.75 4.34 3.48 2wc3D1 ALA 268 HB3 -1.03 0.01 0.02 -0.04 1.41 0.37 2wc3D1 ARG 269 H -0.36 0.41 -0.13 -0.55 8.46 7.83 2wc3D1 ARG 269 HA -0.28 0.01 0.48 -0.75 4.34 3.79 2wc3D1 ARG 269 HB2 -0.16 0.38 0.18 -0.04 1.90 2.26 2wc3D1 ARG 269 HB3 -0.23 -0.05 0.06 -0.04 1.80 1.54 2wc3D1 ARG 269 HG2 -0.10 -0.01 -0.09 -0.04 1.67 1.43 2wc3D1 ARG 269 HG3 -0.04 -0.03 0.04 -0.04 1.67 1.60 2wc3D1 ARG 269 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.08 2wc3D1 ARG 269 HD3 -0.06 0.02 -0.02 -0.04 3.22 3.12 2wc3D1 GLU 270 H -0.61 0.15 -0.23 -0.55 8.60 7.36 2wc3D1 GLU 270 HA -0.27 0.05 0.22 -0.75 4.29 3.54 2wc3D1 GLU 270 HB2 -0.97 0.01 -0.08 -0.04 2.09 1.00 2wc3D1 GLU 270 HB3 -0.26 -0.01 0.05 -0.04 1.99 1.73 2wc3D1 GLU 270 HG2 -0.25 -0.01 0.01 -0.04 2.34 2.05 2wc3D1 GLU 270 HG3 -0.31 -0.02 0.01 -0.04 2.34 1.97 2wc3D1 TYR 271 H -0.86 0.25 -0.52 -0.55 8.29 6.62 2wc3D1 TYR 271 HA -0.66 0.05 0.56 -0.75 4.56 3.76 2wc3D1 TYR 271 HB2 -0.76 0.06 0.02 -0.04 3.06 2.34 2wc3D1 TYR 271 HB3 -0.39 -0.05 0.06 -0.04 2.98 2.56 2wc3D1 TYR 271 HD2 -1.57 0.02 -0.10 -0.04 7.15 5.46 2wc3D1 TYR 271 HE2 -0.72 0.04 -0.03 -0.04 6.85 6.09 2wc3D1 LEU 272 H -0.33 0.35 -0.04 -0.55 8.37 7.80 2wc3D1 LEU 272 HA -0.10 0.00 0.41 -0.75 4.35 3.91 2wc3D1 LEU 272 HB2 -0.30 0.12 0.11 -0.04 1.64 1.53 2wc3D1 LEU 272 HB3 -0.38 -0.00 0.07 -0.04 1.64 1.29 2wc3D1 LEU 272 HG -0.44 0.01 0.01 -0.04 1.64 1.18 2wc3D1 LEU 272 HD13 -0.66 -0.02 -0.10 -0.04 0.93 0.10 2wc3D1 LEU 272 HD23 -0.42 -0.01 0.02 -0.04 0.89 0.45 2wc3D1 PRO 273 HA 0.04 0.14 0.67 -0.51 4.44 4.78 2wc3D1 PRO 273 HB2 0.04 -0.11 -0.05 -0.04 2.28 2.12 2wc3D1 PRO 273 HB3 0.05 0.04 0.12 -0.04 2.02 2.18 2wc3D1 PRO 273 HG2 0.04 0.02 0.08 -0.04 2.03 2.13 2wc3D1 PRO 273 HG3 0.07 0.06 0.11 -0.04 2.03 2.22 2wc3D1 PRO 273 HD2 -0.22 0.05 0.21 -0.04 3.68 3.69 2wc3D1 PRO 273 HD3 -0.01 0.15 0.15 -0.04 3.65 3.90 2wc3D1 GLU 274 H 0.04 0.14 0.15 -0.55 8.60 8.38 2wc3D1 GLU 274 HA 0.04 0.19 0.30 -0.75 4.29 4.07 2wc3D1 GLU 274 HB2 0.02 0.01 0.18 -0.04 2.09 2.26 2wc3D1 GLU 274 HB3 0.01 -0.04 0.03 -0.04 1.99 1.95 2wc3D1 GLU 274 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.29 2wc3D1 GLU 274 HG3 0.00 0.03 0.06 -0.04 2.34 2.40 2wc3D1 ASN 275 H 0.02 0.08 -0.16 -0.55 8.53 7.93 2wc3D1 ASN 275 HA -0.08 0.00 0.77 -0.75 4.76 4.69 2wc3D1 ASN 275 HB2 -0.00 0.00 0.09 -0.04 2.88 2.92 2wc3D1 ASN 275 HB3 -0.03 0.02 0.15 -0.04 2.79 2.89 2wc3D1 ASN 275 HD21 -0.02 0.03 -0.11 -0.04 7.03 6.89 2wc3D1 ASN 275 HD22 -0.04 0.12 -0.20 -0.04 7.74 7.58 2wc3D1 TYR 276 H 0.08 0.57 -0.56 -0.55 8.29 7.83 2wc3D1 TYR 276 HA -0.08 0.02 0.19 -0.75 4.56 3.95 2wc3D1 TYR 276 HB2 -0.87 -0.02 0.07 -0.04 3.06 2.20 2wc3D1 TYR 276 HB3 -0.26 0.26 0.10 -0.04 2.98 3.04 2wc3D1 TYR 276 HD2 0.01 0.16 -0.17 -0.04 7.15 7.10 2wc3D1 TYR 276 HE2 0.02 0.02 -0.01 -0.04 6.85 6.84 2wc3D1 LYS 277 H -0.95 0.15 -0.28 -0.55 8.42 6.78 2wc3D1 LYS 277 HA -0.28 0.12 0.39 -0.75 4.32 3.79 2wc3D1 LYS 277 HB2 -0.88 0.00 0.10 -0.04 1.87 1.05 2wc3D1 LYS 277 HB3 -0.32 0.01 -0.01 -0.04 1.79 1.43 2wc3D1 LYS 277 HG2 -0.12 0.01 0.07 -0.04 1.46 1.38 2wc3D1 LYS 277 HG3 -0.13 0.10 0.16 -0.04 1.46 1.55 2wc3D1 ASP 278 H -0.12 0.35 -0.40 -0.55 8.40 7.68 2wc3D1 ASP 278 HA -0.04 0.07 0.53 -0.75 4.63 4.43 2wc3D1 ASP 278 HB2 0.01 0.10 0.04 -0.04 2.71 2.82 2wc3D1 ASP 278 HB3 -0.00 -0.03 0.07 -0.04 2.70 2.69 2wc3D1 ASP 279 H 0.11 0.66 -0.21 -0.55 8.40 8.42 2wc3D1 ASP 279 HA 0.04 0.15 0.76 -0.75 4.63 4.83 2wc3D1 ASP 279 HB2 0.20 0.10 0.05 -0.04 2.71 3.02 2wc3D1 ASP 279 HB3 0.03 -0.05 0.12 -0.04 2.70 2.75 2wc3D1 MET 280 H 0.04 0.33 -0.29 -0.55 8.47 8.00 2wc3D1 MET 280 HA 0.03 0.01 0.18 -0.75 4.52 3.99 2wc3D1 MET 280 HB2 0.00 0.14 0.18 -0.04 2.15 2.43 2wc3D1 MET 280 HB3 0.01 0.09 0.04 -0.04 2.03 2.13 2wc3D1 MET 280 HG2 0.14 -0.12 0.02 -0.04 2.63 2.63 2wc3D1 MET 280 HG3 0.05 0.13 0.08 -0.04 2.56 2.78 2wc3D1 MET 280 HE3 -0.23 -0.04 -0.15 -0.04 2.10 1.63 2wc3D1 SER 281 H 0.01 0.13 -0.28 -0.55 8.46 7.77 2wc3D1 SER 281 HA 0.00 0.16 0.52 -0.75 4.49 4.42 2wc3D1 SER 281 HB2 -0.00 0.03 0.01 -0.04 3.95 3.95 2wc3D1 SER 281 HB3 -0.00 0.02 0.07 -0.04 3.93 3.97 2wc3D1 GLU 282 H 0.00 0.09 -0.12 -0.55 8.60 8.03 2wc3D1 GLU 282 HA -0.01 0.06 0.46 -0.75 4.29 4.05 2wc3D1 GLU 282 HB2 0.00 0.13 0.14 -0.04 2.09 2.32 2wc3D1 GLU 282 HB3 -0.01 -0.02 -0.01 -0.04 1.99 1.91 2wc3D1 GLU 282 HG2 -0.00 0.00 0.03 -0.04 2.34 2.33 2wc3D1 GLU 282 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.30 2wc3D1 ILE 283 H 0.00 0.36 -0.25 -0.55 8.25 7.81 2wc3D1 ILE 283 HA 0.02 -0.04 0.29 -0.75 4.18 3.70 2wc3D1 ILE 283 HB -0.00 0.08 -0.01 -0.04 1.89 1.92 2wc3D1 ILE 283 HG12 -0.01 -0.06 -0.29 -0.04 1.49 1.09 2wc3D1 ILE 283 HG13 -0.02 0.07 -0.10 -0.04 1.21 1.12 2wc3D1 ILE 283 HG23 0.01 0.00 -0.24 -0.04 0.93 0.66 2wc3D1 ILE 283 HD13 -0.09 -0.03 -0.16 -0.04 0.88 0.56 2wc3D1 GLN 284 H -0.01 0.29 -0.49 -0.55 8.47 7.71 2wc3D1 GLN 284 HA -0.05 0.21 0.50 -0.75 4.36 4.26 2wc3D1 GLN 284 HB2 -0.01 0.04 0.13 -0.04 2.15 2.27 2wc3D1 GLN 284 HB3 -0.01 -0.06 0.19 -0.04 2.02 2.10 2wc3D1 GLN 284 HG2 -0.02 0.19 0.02 -0.04 2.40 2.55 2wc3D1 GLN 284 HG3 -0.00 0.16 0.10 -0.04 2.39 2.61 2wc3D1 GLN 284 HE21 0.06 0.06 -0.29 -0.04 6.97 6.76 2wc3D1 GLN 284 HE22 0.02 0.34 -0.13 -0.04 7.69 7.88 2wc3D1 GLU 285 H -0.02 0.26 -0.65 -0.55 8.60 7.65 2wc3D1 GLU 285 HA -0.03 -0.09 0.42 -0.75 4.29 3.84 2wc3D1 GLU 285 HB2 -0.04 0.07 0.15 -0.04 2.09 2.24 2wc3D1 GLU 285 HB3 -0.07 -0.05 0.09 -0.04 1.99 1.92 2wc3D1 GLU 285 HG2 -0.09 -0.09 -0.03 -0.04 2.34 2.09 2wc3D1 GLU 285 HG3 -0.06 0.16 -0.22 -0.04 2.34 2.17 2wc3D1 LYS 286 H -0.02 -0.02 0.20 -0.55 8.42 8.03 2wc3D1 LYS 286 HA -0.05 0.14 0.31 -0.75 4.32 3.97 2wc3D1 LYS 286 HB2 0.00 -0.01 0.18 -0.04 1.87 2.01 2wc3D1 LYS 286 HB3 0.00 -0.07 0.12 -0.04 1.79 1.81 2wc3D1 ILE 287 H -0.05 0.16 0.23 -0.55 8.25 8.04 2wc3D1 ILE 287 HA -0.05 0.21 1.12 -0.75 4.18 4.70 2wc3D1 ILE 287 HB -0.10 -0.05 0.23 -0.04 1.89 1.93 2wc3D1 ILE 287 HG12 -0.16 0.06 0.04 -0.04 1.49 1.39 2wc3D1 ILE 287 HG13 0.03 0.01 -0.24 -0.04 1.21 0.97 2wc3D1 ILE 287 HG23 0.04 0.03 -0.09 -0.04 0.93 0.88 2wc3D1 ILE 287 HD13 -0.01 0.03 -0.05 -0.04 0.88 0.81 2wc3D1 ASP 288 H -0.07 0.45 0.39 -0.55 8.40 8.62 2wc3D1 ASP 288 HA 0.11 0.16 0.68 -0.75 4.63 4.83 2wc3D1 ASP 288 HB2 0.11 -0.01 0.21 -0.04 2.71 2.97 2wc3D1 ASP 288 HB3 0.27 0.00 0.01 -0.04 2.70 2.94 2wc3D1 PHE 289 H -0.25 0.20 0.16 -0.55 8.34 7.91 2wc3D1 PHE 289 HA 0.14 0.29 0.64 -0.75 4.62 4.94 2wc3D1 PHE 289 HB2 0.34 -0.00 -0.17 -0.04 3.15 3.28 2wc3D1 PHE 289 HB3 0.27 0.11 -0.23 -0.04 3.06 3.16 2wc3D1 PHE 289 HD2 0.14 0.02 -0.50 -0.04 7.28 6.90 2wc3D1 PHE 289 HE2 -0.07 -0.02 -0.36 -0.04 7.38 6.88 2wc3D1 PHE 289 HZ -0.10 0.06 -0.33 -0.04 7.32 6.91 2wc3D1 VAL 290 H 0.34 0.65 0.30 -0.55 8.24 8.98 2wc3D1 VAL 290 HA 0.05 0.14 1.05 -0.75 4.13 4.62 2wc3D1 VAL 290 HB 0.16 0.07 0.18 -0.04 2.12 2.48 2wc3D1 VAL 290 HG13 0.21 -0.04 -0.18 -0.04 0.97 0.93 2wc3D1 VAL 290 HG23 0.21 0.01 -0.07 -0.04 0.95 1.06 2wc3D1 GLY 291 H 0.02 0.57 0.28 -0.55 8.43 8.76 2wc3D1 GLY 291 HA2 0.25 0.22 0.91 -0.51 4.01 4.88 2wc3D1 GLY 291 HA3 0.11 -0.10 0.28 -0.51 4.01 3.79 2wc3D1 LEU 292 H 0.17 0.71 0.37 -0.55 8.37 9.08 2wc3D1 LEU 292 HA 0.22 0.22 1.09 -0.75 4.35 5.12 2wc3D1 LEU 292 HB2 0.17 -0.01 0.10 -0.04 1.64 1.86 2wc3D1 LEU 292 HB3 0.24 0.05 0.02 -0.04 1.64 1.90 2wc3D1 LEU 292 HG 0.14 0.04 -0.17 -0.04 1.64 1.62 2wc3D1 LEU 292 HD13 0.07 -0.00 -0.12 -0.04 0.93 0.84 2wc3D1 LEU 292 HD23 0.28 0.02 -0.04 -0.04 0.89 1.11 2wc3D1 ASN 293 H 0.17 0.79 0.35 -0.55 8.53 9.30 2wc3D1 ASN 293 HA 0.07 0.19 0.97 -0.75 4.76 5.23 2wc3D1 ASN 293 HB2 0.13 -0.07 0.05 -0.04 2.88 2.96 2wc3D1 ASN 293 HB3 0.17 -0.01 -0.01 -0.04 2.79 2.90 2wc3D1 ASN 293 HD21 -0.05 -0.00 -0.24 -0.04 7.03 6.70 2wc3D1 ASN 293 HD22 0.03 -0.05 -0.20 -0.04 7.74 7.48 2wc3D1 TYR 294 H -0.07 0.59 0.27 -0.55 8.29 8.53 2wc3D1 TYR 294 HA 0.09 0.15 0.60 -0.75 4.56 4.64 2wc3D1 TYR 294 HB2 0.13 0.13 -0.11 -0.04 3.06 3.17 2wc3D1 TYR 294 HB3 0.10 0.01 -0.01 -0.04 2.98 3.04 2wc3D1 TYR 294 HD2 0.17 0.08 -0.21 -0.04 7.15 7.15 2wc3D1 TYR 294 HE2 0.23 -0.03 -0.21 -0.04 6.85 6.80 2wc3D1 TYR 295 H -0.51 0.08 0.23 -0.55 8.29 7.54 2wc3D1 TYR 295 HA 0.02 0.22 1.05 -0.75 4.56 5.10 2wc3D1 TYR 295 HB2 -0.41 -0.03 0.05 -0.04 3.06 2.64 2wc3D1 TYR 295 HB3 0.00 0.02 0.04 -0.04 2.98 3.00 2wc3D1 TYR 295 HD2 0.07 0.12 -0.09 -0.04 7.15 7.22 2wc3D1 TYR 295 HE2 -0.00 -0.01 -0.21 -0.04 6.85 6.59 2wc3D1 SER 296 H -0.68 0.09 0.28 -0.55 8.46 7.61 2wc3D1 SER 296 HA -0.11 0.00 1.05 -0.75 4.49 4.67 2wc3D1 SER 296 HB2 -0.13 0.00 -0.37 -0.04 3.95 3.41 2wc3D1 SER 296 HB3 -0.40 0.00 -0.08 -0.04 3.93 3.41 2wc3D1 GLY 297 H -0.15 0.30 0.17 -0.55 8.43 8.20 2wc3D1 GLY 297 HA2 -0.21 0.10 0.98 -0.51 4.01 4.38 2wc3D1 GLY 297 HA3 -0.03 0.04 0.34 -0.51 4.01 3.85 2wc3D1 HIS 298 H -0.15 0.76 0.26 -0.55 8.41 8.75 2wc3D1 HIS 298 HA 0.07 0.10 0.81 -0.75 4.63 4.86 2wc3D1 HIS 298 HB2 0.41 -0.03 -0.10 -0.04 3.26 3.51 2wc3D1 HIS 298 HB3 0.46 0.05 -0.09 -0.04 3.20 3.57 2wc3D1 HIS 298 HD2 -0.59 -0.05 -0.28 -0.04 6.97 6.01 2wc3D1 HIS 298 HE1 -0.35 -0.02 -0.13 -0.04 7.75 7.21 2wc3D1 LEU 299 H 0.17 0.22 0.15 -0.55 8.37 8.36 2wc3D1 LEU 299 HA 0.06 0.18 0.85 -0.75 4.35 4.68 2wc3D1 LEU 299 HB2 0.06 -0.07 0.06 -0.04 1.64 1.65 2wc3D1 LEU 299 HB3 0.10 0.27 0.20 -0.04 1.64 2.17 2wc3D1 LEU 299 HG 0.05 -0.04 -0.23 -0.04 1.64 1.37 2wc3D1 LEU 299 HD13 0.00 0.05 -0.19 -0.04 0.93 0.76 2wc3D1 LEU 299 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 2wc3D1 VAL 300 H 0.06 0.80 0.33 -0.55 8.24 8.88 2wc3D1 VAL 300 HA -0.00 0.25 0.91 -0.75 4.13 4.53 2wc3D1 VAL 300 HB 0.03 0.01 -0.05 -0.04 2.12 2.07 2wc3D1 VAL 300 HG13 -0.11 0.00 -0.36 -0.04 0.97 0.46 2wc3D1 VAL 300 HG23 0.05 0.01 -0.30 -0.04 0.95 0.67 2wc3D1 LYS 301 H -0.06 0.62 0.30 -0.55 8.42 8.73 2wc3D1 LYS 301 HA 0.03 0.01 0.88 -0.75 4.32 4.48 2wc3D1 LYS 301 HB2 0.03 0.02 0.08 -0.04 1.87 1.96 2wc3D1 LYS 301 HB3 0.02 -0.04 -0.05 -0.04 1.79 1.68 2wc3D1 LYS 301 HG2 -0.01 0.06 -0.11 -0.04 1.46 1.35 2wc3D1 LYS 301 HG3 -0.05 0.01 -0.37 -0.04 1.46 1.02 2wc3D1 PHE 302 H 0.15 -0.01 0.06 -0.55 8.34 7.99 2wc3D1 PHE 302 HA -0.08 0.34 0.72 -0.75 4.62 4.84 2wc3D1 PHE 302 HB2 -0.05 0.10 -0.02 -0.04 3.15 3.14 2wc3D1 PHE 302 HB3 -0.03 -0.14 0.03 -0.04 3.06 2.88 2wc3D1 PHE 302 HD2 -0.06 0.05 -0.01 -0.04 7.28 7.22 2wc3D1 PHE 302 HE2 -0.05 0.02 -0.04 -0.04 7.38 7.26 2wc3D1 PHE 302 HZ -0.04 0.02 -0.03 -0.04 7.32 7.22 2wc3D1 ASP 303 H -0.55 0.55 -0.18 -0.55 8.40 7.67 2wc3D1 ASP 303 HA -0.39 0.17 0.61 -0.75 4.63 4.26 2wc3D1 ASP 303 HB2 -0.17 0.04 -0.26 -0.04 2.71 2.27 2wc3D1 ASP 303 HB3 -0.23 -0.01 -0.21 -0.04 2.70 2.21 2wc3D1 PRO 304 HA -0.38 0.12 0.50 -0.51 4.44 4.17 2wc3D1 PRO 304 HB2 -0.10 0.02 0.01 -0.04 2.28 2.16 2wc3D1 PRO 304 HB3 -0.03 0.06 0.06 -0.04 2.02 2.07 2wc3D1 PRO 304 HG2 -0.03 0.05 0.03 -0.04 2.03 2.04 2wc3D1 PRO 304 HG3 0.06 0.04 0.00 -0.04 2.03 2.09 2wc3D1 PRO 304 HD2 -0.25 0.10 0.12 -0.04 3.68 3.62 2wc3D1 PRO 304 HD3 -0.64 0.17 -0.16 -0.04 3.65 2.97 2wc3D1 ASP 305 H -0.16 0.09 -0.23 -0.55 8.40 7.55 2wc3D1 ASP 305 HA -0.07 0.21 0.52 -0.75 4.63 4.54 2wc3D1 ALA 308 HA -0.05 0.00 0.16 -0.75 4.34 3.70 2wc3D1 ALA 308 HB3 -0.13 -0.01 0.04 -0.04 1.41 1.27 2wc3D1 LYS 309 H -0.09 0.25 0.38 -0.55 8.42 8.39 2wc3D1 LYS 309 HA -0.23 0.36 0.47 -0.75 4.32 4.16 2wc3D1 LYS 309 HB2 -0.08 0.04 -0.31 -0.04 1.87 1.48 2wc3D1 LYS 309 HB3 0.05 -0.15 0.21 -0.04 1.79 1.87 2wc3D1 LYS 309 HG2 -0.09 -0.14 0.05 -0.04 1.46 1.23 2wc3D1 LYS 309 HG3 -0.12 0.14 0.17 -0.04 1.46 1.61 2wc3D1 LYS 309 HD2 0.00 0.01 -0.07 -0.04 1.69 1.60 2wc3D1 LYS 309 HD3 0.12 -0.06 -0.01 -0.04 1.68 1.68 2wc3D1 LYS 309 HE2 -0.01 0.11 0.07 -0.04 2.99 3.12 2wc3D1 LYS 309 HE3 0.03 -0.03 0.01 -0.04 2.99 2.96 2wc3D1 VAL 310 H -0.15 0.21 -0.42 -0.55 8.24 7.33 2wc3D1 VAL 310 HA -0.14 0.19 0.75 -0.75 4.13 4.17 2wc3D1 VAL 310 HB -0.14 -0.03 -0.08 -0.04 2.12 1.83 2wc3D1 VAL 310 HG13 -0.28 -0.02 -0.21 -0.04 0.97 0.42 2wc3D1 VAL 310 HG23 -0.07 0.05 -0.16 -0.04 0.95 0.73 2wc3D1 SER 311 H -0.16 0.49 0.17 -0.55 8.46 8.41 2wc3D1 SER 311 HA -0.17 0.19 0.70 -0.75 4.49 4.45 2wc3D1 SER 311 HB2 -0.01 0.01 0.07 -0.04 3.95 3.98 2wc3D1 SER 311 HB3 -0.08 -0.00 -0.18 -0.04 3.93 3.62 2wc3D1 PHE 312 H 0.15 0.16 0.11 -0.55 8.34 8.21 2wc3D1 PHE 312 HA 0.07 0.22 0.70 -0.75 4.62 4.85 2wc3D1 PHE 312 HB2 0.06 -0.02 0.09 -0.04 3.15 3.24 2wc3D1 PHE 312 HB3 0.10 0.02 -0.07 -0.04 3.06 3.07 2wc3D1 PHE 312 HD2 0.10 0.01 -0.10 -0.04 7.28 7.25 2wc3D1 PHE 312 HE2 0.13 0.00 -0.14 -0.04 7.38 7.33 2wc3D1 PHE 312 HZ -0.03 -0.00 -0.13 -0.04 7.32 7.12 2wc3D1 VAL 313 H 0.18 0.91 0.31 -0.55 8.24 9.10 2wc3D1 VAL 313 HA 0.10 0.15 1.04 -0.75 4.13 4.67 2wc3D1 VAL 313 HB 0.07 -0.04 0.01 -0.04 2.12 2.13 2wc3D1 VAL 313 HG13 0.05 0.05 -0.06 -0.04 0.97 0.97 2wc3D1 VAL 313 HG23 0.04 -0.00 -0.19 -0.04 0.95 0.76 2wc3D1 GLU 314 H 0.09 0.14 0.11 -0.55 8.60 8.39 2wc3D1 GLU 314 HA 0.10 0.01 0.45 -0.75 4.29 4.09 2wc3D1 GLU 314 HB2 0.06 -0.02 0.12 -0.04 2.09 2.20 2wc3D1 GLU 314 HB3 0.06 0.08 0.02 -0.04 1.99 2.11 2wc3D1 GLU 314 HG2 0.08 0.01 0.04 -0.04 2.34 2.43 2wc3D1 GLU 314 HG3 0.08 0.00 0.04 -0.04 2.34 2.43 2wc3D1 ARG 315 H 0.07 0.13 0.24 -0.55 8.46 8.34 2wc3D1 ARG 315 HA 0.05 0.23 0.93 -0.75 4.34 4.79 2wc3D1 ARG 315 HB2 0.05 -0.05 0.02 -0.04 1.90 1.88 2wc3D1 ARG 315 HB3 0.04 0.01 -0.06 -0.04 1.80 1.75 2wc3D1 ARG 315 HG2 0.04 0.04 -0.03 -0.04 1.67 1.68 2wc3D1 ARG 315 HG3 0.06 0.11 -0.18 -0.04 1.67 1.61 2wc3D1 ARG 315 HD2 0.03 0.01 -0.08 -0.04 3.22 3.15 2wc3D1 ARG 315 HD3 0.03 0.03 -0.07 -0.04 3.22 3.16 2wc3D1 ASP 316 H 0.04 0.17 0.07 -0.55 8.40 8.13 2wc3D1 ASP 316 HA 0.04 0.14 0.64 -0.75 4.63 4.70 2wc3D1 ASP 316 HB2 0.03 0.00 0.10 -0.04 2.71 2.80 2wc3D1 ASP 316 HB3 0.03 0.00 0.24 -0.04 2.70 2.94 2wc3D1 LEU 317 H 0.05 0.46 0.15 -0.55 8.37 8.49 2wc3D1 LEU 317 HA 0.06 0.17 0.81 -0.75 4.35 4.63 2wc3D1 LEU 317 HB2 0.06 -0.06 -0.17 -0.04 1.64 1.43 2wc3D1 LEU 317 HB3 0.08 0.09 -0.07 -0.04 1.64 1.70 2wc3D1 LEU 317 HG 0.07 0.07 -0.03 -0.04 1.64 1.71 2wc3D1 LEU 317 HD13 0.05 0.01 -0.09 -0.04 0.93 0.86 2wc3D1 LEU 317 HD23 0.05 -0.04 -0.15 -0.04 0.89 0.70 2wc3D1 PRO 318 HA 0.08 0.04 0.53 -0.51 4.44 4.59 2wc3D1 PRO 318 HB2 0.14 -0.01 0.07 -0.04 2.28 2.44 2wc3D1 PRO 318 HB3 0.11 0.02 0.11 -0.04 2.02 2.23 2wc3D1 PRO 318 HG2 0.08 0.05 0.11 -0.04 2.03 2.22 2wc3D1 PRO 318 HG3 0.07 0.04 0.09 -0.04 2.03 2.19 2wc3D1 PRO 318 HD2 0.08 0.14 0.25 -0.04 3.68 4.11 2wc3D1 PRO 318 HD3 0.06 0.16 0.23 -0.04 3.65 4.06 2wc3D1 LYS 319 H 0.10 0.16 0.24 -0.55 8.42 8.37 2wc3D1 LYS 319 HA 0.12 0.22 0.78 -0.75 4.32 4.68 2wc3D1 LYS 319 HB2 0.04 -0.02 0.01 -0.04 1.87 1.86 2wc3D1 LYS 319 HB3 0.04 -0.12 -0.24 -0.04 1.79 1.43 2wc3D1 LYS 319 HG2 0.09 -0.05 -0.42 -0.04 1.46 1.05 2wc3D1 LYS 319 HG3 0.08 0.16 -0.47 -0.04 1.46 1.18 2wc3D1 LYS 319 HD2 0.05 -0.05 -0.01 -0.04 1.69 1.64 2wc3D1 LYS 319 HD3 0.05 0.06 -0.01 -0.04 1.68 1.74 2wc3D1 LYS 319 HE2 0.07 -0.09 0.06 -0.04 2.99 2.99 2wc3D1 LYS 319 HE3 0.06 0.05 0.11 -0.04 2.99 3.17 2wc3D1 THR 320 H 0.01 0.40 0.13 -0.55 8.28 8.28 2wc3D1 THR 320 HA -0.33 0.19 0.84 -0.75 4.39 4.34 2wc3D1 THR 320 HB -0.86 0.10 0.34 -0.04 4.32 3.86 2wc3D1 THR 320 HG23 -0.12 0.08 0.04 -0.04 1.22 1.18 2wc3D1 ALA 321 H -0.63 0.83 0.40 -0.55 8.40 8.45 2wc3D1 ALA 321 HA -0.17 0.14 0.46 -0.75 4.34 4.02 2wc3D1 ALA 321 HB3 -0.24 -0.04 -0.03 -0.04 1.41 1.06 2wc3D1 MET 322 H -0.58 -0.01 -0.26 -0.55 8.47 7.07 2wc3D1 MET 322 HA -0.53 0.21 0.62 -0.75 4.52 4.07 2wc3D1 MET 322 HB2 -1.89 -0.13 -0.02 -0.04 2.15 0.08 2wc3D1 MET 322 HB3 -1.97 0.08 0.08 -0.04 2.03 0.18 2wc3D1 MET 322 HG2 -0.94 -0.12 0.03 -0.04 2.63 1.56 2wc3D1 MET 322 HG3 -2.05 0.03 -0.01 -0.04 2.56 0.49 2wc3D1 MET 322 HE3 -0.45 0.02 -0.01 -0.04 2.10 1.62 2wc3D1 GLY 323 H -0.25 0.42 -0.46 -0.55 8.43 7.59 2wc3D1 GLY 323 HA2 -0.04 0.08 0.24 -0.51 4.01 3.78 2wc3D1 GLY 323 HA3 -0.05 0.15 0.54 -0.51 4.01 4.13 2wc3D1 TRP 324 H -0.17 -0.12 -0.42 -0.55 7.97 6.71 2wc3D1 TRP 324 HA -0.01 0.14 0.53 -0.75 4.62 4.53 2wc3D1 TRP 324 HB2 -0.01 -0.12 0.07 -0.04 3.23 3.12 2wc3D1 TRP 324 HB3 0.00 0.07 -0.08 -0.04 3.23 3.18 2wc3D1 TRP 324 HD1 0.00 0.09 -0.23 -0.04 7.22 7.04 2wc3D1 TRP 324 HE1 0.01 0.05 -0.06 -0.04 10.20 10.16 2wc3D1 TRP 324 HE3 0.05 0.03 -0.02 -0.04 7.59 7.61 2wc3D1 TRP 324 HZ2 0.04 0.03 -0.06 -0.04 7.44 7.41 2wc3D1 TRP 324 HZ3 0.07 0.03 -0.08 -0.04 7.13 7.11 2wc3D1 TRP 324 HH2 -0.06 0.00 -0.09 -0.04 7.19 7.00 2wc3D1 GLU 325 H 0.12 0.15 0.22 -0.55 8.60 8.54 2wc3D1 GLU 325 HA 0.12 0.20 0.37 -0.75 4.29 4.22 2wc3D1 GLU 325 HB2 -0.01 0.06 0.13 -0.04 2.09 2.22 2wc3D1 GLU 325 HB3 0.06 0.03 -0.00 -0.04 1.99 2.03 2wc3D1 GLU 325 HG2 0.07 0.12 0.04 -0.04 2.34 2.53 2wc3D1 GLU 325 HG3 0.08 -0.01 0.19 -0.04 2.34 2.56 2wc3D1 ILE 326 H 0.15 0.74 0.27 -0.55 8.25 8.86 2wc3D1 ILE 326 HA 0.31 0.14 0.96 -0.75 4.18 4.83 2wc3D1 ILE 326 HB 0.22 0.03 0.12 -0.04 1.89 2.22 2wc3D1 ILE 326 HG12 0.53 -0.02 -0.09 -0.04 1.49 1.87 2wc3D1 ILE 326 HG13 0.26 0.04 -0.20 -0.04 1.21 1.27 2wc3D1 ILE 326 HG23 0.33 -0.01 -0.13 -0.04 0.93 1.07 2wc3D1 ILE 326 HD13 0.32 -0.03 -0.34 -0.04 0.88 0.80 2wc3D1 VAL 327 H 0.25 0.22 0.02 -0.55 8.24 8.19 2wc3D1 VAL 327 HA 0.11 0.27 0.87 -0.75 4.13 4.62 2wc3D1 VAL 327 HB 0.25 -0.08 0.12 -0.04 2.12 2.37 2wc3D1 VAL 327 HG13 0.23 -0.03 -0.08 -0.04 0.97 1.06 2wc3D1 VAL 327 HG23 0.08 0.03 -0.31 -0.04 0.95 0.71 2wc3D1 PRO 328 HA -0.60 0.09 0.24 -0.51 4.44 3.65 2wc3D1 PRO 328 HB2 -0.19 0.09 -0.07 -0.04 2.28 2.07 2wc3D1 PRO 328 HB3 -0.61 0.06 -0.19 -0.04 2.02 1.24 2wc3D1 PRO 328 HG2 -0.09 0.10 0.00 -0.04 2.03 2.00 2wc3D1 PRO 328 HG3 -0.20 0.04 -0.06 -0.04 2.03 1.77 2wc3D1 PRO 328 HD2 -0.01 0.11 0.13 -0.04 3.68 3.87 2wc3D1 PRO 328 HD3 0.04 0.31 -0.17 -0.04 3.65 3.79 2wc3D1 GLU 329 H -0.02 0.15 -0.24 -0.55 8.60 7.95 2wc3D1 GLU 329 HA -0.03 0.13 0.41 -0.75 4.29 4.04 2wc3D1 GLU 329 HB2 0.02 0.04 0.08 -0.04 2.09 2.19 2wc3D1 GLU 329 HB3 -0.01 0.06 0.06 -0.04 1.99 2.06 2wc3D1 GLU 329 HG2 0.02 -0.02 -0.17 -0.04 2.34 2.12 2wc3D1 GLU 329 HG3 0.09 0.06 -0.07 -0.04 2.34 2.39 2wc3D1 GLY 330 H -0.06 0.34 -0.49 -0.55 8.43 7.68 2wc3D1 GLY 330 HA2 -1.08 0.04 0.41 -0.51 4.01 2.87 2wc3D1 GLY 330 HA3 -0.17 0.06 0.21 -0.51 4.01 3.59 2wc3D1 ILE 331 H -0.30 0.54 -0.29 -0.55 8.25 7.66 2wc3D1 ILE 331 HA -0.54 0.04 0.30 -0.75 4.18 3.23 2wc3D1 ILE 331 HB 0.05 -0.05 0.03 -0.04 1.89 1.88 2wc3D1 ILE 331 HG12 0.15 0.04 -0.12 -0.04 1.49 1.52 2wc3D1 ILE 331 HG13 0.06 -0.04 -0.00 -0.04 1.21 1.19 2wc3D1 ILE 331 HG23 0.09 0.15 -0.06 -0.04 0.93 1.06 2wc3D1 ILE 331 HD13 0.39 0.01 -0.07 -0.04 0.88 1.17 2wc3D1 TYR 332 H 0.04 0.18 -0.24 -0.55 8.29 7.73 2wc3D1 TYR 332 HA -0.01 0.13 0.38 -0.75 4.56 4.30 2wc3D1 TYR 332 HB2 -0.01 0.13 0.09 -0.04 3.06 3.22 2wc3D1 TYR 332 HB3 -0.05 0.06 0.18 -0.04 2.98 3.13 2wc3D1 TYR 332 HD2 -0.00 0.02 -0.04 -0.04 7.15 7.08 2wc3D1 TYR 332 HE2 -0.01 0.05 -0.10 -0.04 6.85 6.76 2wc3D1 TRP 333 H 0.05 0.44 -0.13 -0.55 7.97 7.78 2wc3D1 TRP 333 HA -0.40 0.05 0.32 -0.75 4.62 3.83 2wc3D1 TRP 333 HB2 -0.35 0.04 0.07 -0.04 3.23 2.95 2wc3D1 TRP 333 HB3 -0.55 0.02 0.10 -0.04 3.23 2.76 2wc3D1 TRP 333 HD1 0.06 0.01 -0.02 -0.04 7.22 7.23 2wc3D1 TRP 333 HE1 0.10 0.01 -0.02 -0.04 10.20 10.25 2wc3D1 TRP 333 HE3 0.05 0.06 -0.32 -0.04 7.59 7.33 2wc3D1 TRP 333 HZ2 -0.04 0.01 -0.01 -0.04 7.44 7.36 2wc3D1 TRP 333 HZ3 -0.03 -0.00 -0.00 -0.04 7.13 7.06 2wc3D1 TRP 333 HH2 -0.59 -0.01 0.00 -0.04 7.19 6.55 2wc3D1 ILE 334 H 0.09 0.52 -0.23 -0.55 8.25 8.08 2wc3D1 ILE 334 HA 0.29 -0.00 0.38 -0.75 4.18 4.10 2wc3D1 ILE 334 HB 0.24 0.03 0.04 -0.04 1.89 2.17 2wc3D1 ILE 334 HG12 0.38 0.00 -0.03 -0.04 1.49 1.81 2wc3D1 ILE 334 HG13 0.43 -0.00 0.01 -0.04 1.21 1.60 2wc3D1 ILE 334 HG23 0.07 0.04 -0.09 -0.04 0.93 0.92 2wc3D1 ILE 334 HD13 0.58 -0.02 0.04 -0.04 0.88 1.43 2wc3D1 LEU 335 H -0.06 0.39 -0.38 -0.55 8.37 7.78 2wc3D1 LEU 335 HA -0.04 0.01 0.41 -0.75 4.35 3.98 2wc3D1 LEU 335 HB2 -0.07 0.13 0.21 -0.04 1.64 1.86 2wc3D1 LEU 335 HB3 -0.04 -0.01 -0.04 -0.04 1.64 1.51 2wc3D1 LEU 335 HG 0.05 0.13 0.05 -0.04 1.64 1.83 2wc3D1 LEU 335 HD13 0.12 -0.02 -0.05 -0.04 0.93 0.93 2wc3D1 LEU 335 HD23 0.07 -0.02 -0.11 -0.04 0.89 0.79 2wc3D1 LYS 336 H -0.38 0.70 0.08 -0.55 8.42 8.26 2wc3D1 LYS 336 HA -0.26 0.08 0.53 -0.75 4.32 3.92 2wc3D1 LYS 336 HB2 -0.63 0.03 0.13 -0.04 1.87 1.37 2wc3D1 LYS 336 HB3 -0.42 -0.04 -0.05 -0.04 1.79 1.24 2wc3D1 LYS 336 HG2 -1.14 0.12 0.02 -0.04 1.46 0.42 2wc3D1 LYS 336 HG3 -0.86 -0.07 -0.03 -0.04 1.46 0.46 2wc3D1 LYS 336 HD2 -0.25 -0.01 0.05 -0.04 1.69 1.44 2wc3D1 LYS 336 HD3 -0.17 0.03 0.02 -0.04 1.68 1.52 2wc3D1 LYS 336 HE2 -0.21 -0.06 0.01 -0.04 2.99 2.69 2wc3D1 LYS 336 HE3 -0.12 0.10 0.02 -0.04 2.99 2.95 2wc3D1 LYS 337 H -0.46 0.65 -0.19 -0.55 8.42 7.87 2wc3D1 LYS 337 HA -0.39 0.01 0.41 -0.75 4.32 3.60 2wc3D1 LYS 337 HB2 -1.15 0.19 0.14 -0.04 1.87 1.01 2wc3D1 LYS 337 HB3 -0.10 0.04 0.07 -0.04 1.79 1.76 2wc3D1 LYS 337 HG2 -0.78 -0.05 -0.01 -0.04 1.46 0.57 2wc3D1 LYS 337 HG3 -0.04 -0.04 -0.04 -0.04 1.46 1.31 2wc3D1 LYS 337 HD2 -0.57 0.02 0.03 -0.04 1.69 1.13 2wc3D1 LYS 337 HD3 -1.15 -0.02 -0.00 -0.04 1.68 0.47 2wc3D1 LYS 337 HE2 -0.08 -0.02 -0.01 -0.04 2.99 2.84 2wc3D1 LYS 337 HE3 -0.18 0.03 -0.01 -0.04 2.99 2.80 2wc3D1 VAL 338 H -0.13 0.53 -0.15 -0.55 8.24 7.94 2wc3D1 VAL 338 HA -0.19 -0.03 0.35 -0.75 4.13 3.51 2wc3D1 VAL 338 HB -0.54 0.02 0.12 -0.04 2.12 1.68 2wc3D1 VAL 338 HG13 -0.11 0.06 -0.02 -0.04 0.97 0.86 2wc3D1 VAL 338 HG23 -0.51 -0.02 -0.02 -0.04 0.95 0.35 2wc3D1 LYS 339 H -0.14 0.39 -0.24 -0.55 8.42 7.87 2wc3D1 LYS 339 HA -0.09 0.05 0.55 -0.75 4.32 4.08 2wc3D1 LYS 339 HB2 -0.08 0.01 0.08 -0.04 1.87 1.83 2wc3D1 LYS 339 HB3 -0.12 0.06 0.12 -0.04 1.79 1.81 2wc3D1 LYS 339 HG2 -0.09 -0.02 -0.28 -0.04 1.46 1.04 2wc3D1 LYS 339 HG3 -0.07 0.05 0.01 -0.04 1.46 1.41 2wc3D1 LYS 339 HD2 -0.07 0.07 -0.21 -0.04 1.69 1.44 2wc3D1 LYS 339 HD3 -0.09 -0.04 -0.12 -0.04 1.68 1.39 2wc3D1 LYS 339 HE2 -0.06 0.02 -0.05 -0.04 2.99 2.87 2wc3D1 LYS 339 HE3 -0.06 -0.07 -0.07 -0.04 2.99 2.75 2wc3D1 GLU 340 H -0.16 0.54 -0.08 -0.55 8.60 8.35 2wc3D1 GLU 340 HA -0.12 0.04 0.44 -0.75 4.29 3.89 2wc3D1 GLU 340 HB2 -0.17 0.02 0.12 -0.04 2.09 2.02 2wc3D1 GLU 340 HB3 -0.20 -0.00 0.23 -0.04 1.99 1.98 2wc3D1 GLU 340 HG2 -0.13 -0.01 -0.18 -0.04 2.34 1.98 2wc3D1 GLU 340 HG3 -0.11 -0.02 0.02 -0.04 2.34 2.19 2wc3D1 GLU 341 H -0.14 0.66 -0.09 -0.55 8.60 8.48 2wc3D1 GLU 341 HA -0.26 0.06 0.42 -0.75 4.29 3.76 2wc3D1 GLU 341 HB2 -0.12 0.02 0.07 -0.04 2.09 2.03 2wc3D1 GLU 341 HB3 -0.76 -0.07 -0.03 -0.04 1.99 1.08 2wc3D1 GLU 341 HG2 -0.13 -0.04 -0.02 -0.04 2.34 2.12 2wc3D1 GLU 341 HG3 -0.09 0.07 0.05 -0.04 2.34 2.33 2wc3D1 TYR 342 H -0.11 0.42 -0.02 -0.55 8.29 8.02 2wc3D1 TYR 342 HA -0.21 0.21 0.96 -0.75 4.56 4.77 2wc3D1 TYR 342 HB2 -0.19 0.01 -0.02 -0.04 3.06 2.81 2wc3D1 TYR 342 HB3 -0.59 0.01 0.02 -0.04 2.98 2.37 2wc3D1 TYR 342 HD2 0.07 0.05 -0.09 -0.04 7.15 7.14 2wc3D1 TYR 342 HE2 0.19 -0.05 -0.11 -0.04 6.85 6.83 2wc3D1 ASN 343 H -0.10 0.12 0.14 -0.55 8.53 8.14 2wc3D1 ASN 343 HA -0.08 -0.06 0.45 -0.75 4.76 4.31 2wc3D1 ASN 343 HB2 -0.09 0.15 -0.00 -0.04 2.88 2.89 2wc3D1 ASN 343 HB3 -0.10 0.00 -0.18 -0.04 2.79 2.47 2wc3D1 ASN 343 HD21 -0.03 -0.05 -0.00 -0.04 7.03 6.91 2wc3D1 ASN 343 HD22 -0.04 -0.03 0.00 -0.04 7.74 7.63 2wc3D1 PRO 344 HA 0.02 0.20 0.53 -0.51 4.44 4.68 2wc3D1 PRO 344 HB2 0.13 0.06 -0.11 -0.04 2.28 2.32 2wc3D1 PRO 344 HB3 0.17 -0.02 -0.02 -0.04 2.02 2.11 2wc3D1 PRO 344 HG2 0.02 -0.01 -0.16 -0.04 2.03 1.84 2wc3D1 PRO 344 HG3 0.01 -0.09 -0.09 -0.04 2.03 1.82 2wc3D1 PRO 344 HD2 -0.06 -0.02 -0.18 -0.04 3.68 3.38 2wc3D1 PRO 344 HD3 -0.07 0.08 -0.28 -0.04 3.65 3.33 2wc3D1 PRO 345 HA 0.05 0.04 0.46 -0.51 4.44 4.48 2wc3D1 PRO 345 HB2 0.11 0.05 0.11 -0.04 2.28 2.51 2wc3D1 PRO 345 HB3 0.08 -0.03 0.18 -0.04 2.02 2.21 2wc3D1 PRO 345 HG2 0.16 0.15 0.13 -0.04 2.03 2.43 2wc3D1 PRO 345 HG3 0.13 0.05 0.18 -0.04 2.03 2.35 2wc3D1 PRO 345 HD2 0.20 0.01 0.21 -0.04 3.68 4.06 2wc3D1 PRO 345 HD3 0.13 0.18 0.25 -0.04 3.65 4.16 2wc3D1 GLU 346 H 0.16 0.21 0.06 -0.55 8.60 8.48 2wc3D1 GLU 346 HA 0.03 0.34 0.97 -0.75 4.29 4.88 2wc3D1 GLU 346 HB2 0.26 -0.04 0.08 -0.04 2.09 2.34 2wc3D1 GLU 346 HB3 0.00 -0.04 0.06 -0.04 1.99 1.98 2wc3D1 GLU 346 HG2 0.04 0.16 -0.10 -0.04 2.34 2.40 2wc3D1 GLU 346 HG3 0.11 -0.04 -0.28 -0.04 2.34 2.10 2wc3D1 VAL 347 H -0.04 0.71 0.29 -0.55 8.24 8.65 2wc3D1 VAL 347 HA 0.20 0.19 0.95 -0.75 4.13 4.72 2wc3D1 VAL 347 HB 0.02 -0.03 -0.14 -0.04 2.12 1.94 2wc3D1 VAL 347 HG13 0.10 -0.02 -0.10 -0.04 0.97 0.91 2wc3D1 VAL 347 HG23 0.04 0.03 -0.27 -0.04 0.95 0.70 2wc3D1 TYR 348 H 0.35 0.55 0.31 -0.55 8.29 8.94 2wc3D1 TYR 348 HA 0.03 0.14 0.84 -0.75 4.56 4.81 2wc3D1 TYR 348 HB2 0.05 -0.08 -0.08 -0.04 3.06 2.91 2wc3D1 TYR 348 HB3 0.03 0.03 -0.26 -0.04 2.98 2.73 2wc3D1 TYR 348 HD2 -0.11 -0.04 -0.31 -0.04 7.15 6.64 2wc3D1 TYR 348 HE2 -0.21 0.07 -0.22 -0.04 6.85 6.44 2wc3D1 ILE 349 H 0.19 0.66 0.24 -0.55 8.25 8.79 2wc3D1 ILE 349 HA 0.16 0.25 1.05 -0.75 4.18 4.89 2wc3D1 ILE 349 HB 0.19 -0.07 0.28 -0.04 1.89 2.24 2wc3D1 ILE 349 HG12 0.25 0.02 -0.01 -0.04 1.49 1.71 2wc3D1 ILE 349 HG13 0.41 -0.02 -0.00 -0.04 1.21 1.56 2wc3D1 ILE 349 HG23 0.05 -0.01 -0.16 -0.04 0.93 0.77 2wc3D1 ILE 349 HD13 0.19 0.01 -0.02 -0.04 0.88 1.03 2wc3D1 THR 350 H 0.09 0.41 0.02 -0.55 8.28 8.26 2wc3D1 THR 350 HA -0.08 0.15 0.27 -0.75 4.39 3.98 2wc3D1 THR 350 HB -0.13 -0.03 -0.12 -0.04 4.32 4.00 2wc3D1 THR 350 HG23 -0.15 0.01 -0.23 -0.04 1.22 0.81 2wc3D1 GLU 351 H 0.04 0.28 0.02 -0.55 8.60 8.38 2wc3D1 GLU 351 HA 0.13 0.26 0.43 -0.75 4.29 4.36 2wc3D1 GLU 351 HB2 0.05 -0.14 -0.01 -0.04 2.09 1.94 2wc3D1 GLU 351 HB3 0.12 -0.02 -0.10 -0.04 1.99 1.95 2wc3D1 GLU 351 HG2 0.35 0.10 -0.05 -0.04 2.34 2.70 2wc3D1 GLU 351 HG3 0.07 -0.03 -0.58 -0.04 2.34 1.76 2wc3D1 ASN 352 H -0.00 0.22 0.28 -0.55 8.53 8.48 2wc3D1 ASN 352 HA -0.44 0.26 0.54 -0.75 4.76 4.37 2wc3D1 ASN 352 HB2 0.04 0.08 0.09 -0.04 2.88 3.05 2wc3D1 ASN 352 HB3 -0.06 -0.01 -0.00 -0.04 2.79 2.67 2wc3D1 ASN 352 HD21 -0.41 -0.09 -0.01 -0.04 7.03 6.48 2wc3D1 ASN 352 HD22 0.05 0.53 0.24 -0.04 7.74 8.52 2wc3D1 GLY 353 H 0.05 0.32 0.27 -0.55 8.43 8.52 2wc3D1 GLY 353 HA2 0.28 0.03 0.60 -0.51 4.01 4.42 2wc3D1 GLY 353 HA3 0.44 0.39 0.37 -0.51 4.01 4.70 2wc3D1 ALA 354 H 0.26 0.40 0.28 -0.55 8.40 8.79 2wc3D1 ALA 354 HA 0.04 0.10 0.83 -0.75 4.34 4.56 2wc3D1 ALA 354 HB3 -0.71 0.01 -0.09 -0.04 1.41 0.58 2wc3D1 ALA 355 H -0.72 0.10 0.18 -0.55 8.40 7.42 2wc3D1 ALA 355 HA -0.55 0.59 1.05 -0.75 4.34 4.67 2wc3D1 ALA 355 HB3 -1.09 -0.04 -0.06 -0.04 1.41 0.19 2wc3D1 PHE 356 H -0.07 0.46 0.29 -0.55 8.34 8.47 2wc3D1 PHE 356 HA -0.12 0.13 0.86 -0.75 4.62 4.74 2wc3D1 PHE 356 HB2 -0.06 0.01 -0.01 -0.04 3.15 3.05 2wc3D1 PHE 356 HB3 -0.05 0.01 0.03 -0.04 3.06 3.02 2wc3D1 PHE 356 HD2 -0.06 0.05 -0.10 -0.04 7.28 7.12 2wc3D1 PHE 356 HE2 -0.03 0.11 -0.11 -0.04 7.38 7.30 2wc3D1 PHE 356 HZ 0.08 0.09 -0.12 -0.04 7.32 7.32 2wc3D1 ASP 357 H 0.12 0.16 0.11 -0.55 8.40 8.24 2wc3D1 ASP 357 HA 0.02 0.00 0.58 -0.75 4.63 4.47 2wc3D1 ASP 357 HB2 0.04 0.00 0.23 -0.04 2.71 2.94 2wc3D1 ASP 357 HB3 0.03 0.00 0.10 -0.04 2.70 2.79 2wc3D1 ASP 358 H 0.08 0.37 0.27 -0.55 8.40 8.57 2wc3D1 ASP 358 HA 0.06 -0.01 0.43 -0.75 4.63 4.36 2wc3D1 ASP 358 HB2 0.25 0.02 0.11 -0.04 2.71 3.05 2wc3D1 ASP 358 HB3 0.18 -0.00 -0.07 -0.04 2.70 2.77 2wc3D1 VAL 359 H -0.02 0.12 0.19 -0.55 8.24 7.98 2wc3D1 VAL 359 HA -0.03 0.21 0.86 -0.75 4.13 4.42 2wc3D1 VAL 359 HB -0.01 0.07 -0.06 -0.04 2.12 2.08 2wc3D1 VAL 359 HG13 -0.04 -0.02 0.00 -0.04 0.97 0.87 2wc3D1 VAL 359 HG23 -0.05 0.02 -0.18 -0.04 0.95 0.70 2wc3D1 VAL 360 H -0.21 0.20 0.06 -0.55 8.24 7.74 2wc3D1 VAL 360 HA -0.31 0.15 0.71 -0.75 4.13 3.93 2wc3D1 VAL 360 HB -0.20 -0.01 0.13 -0.04 2.12 1.99 2wc3D1 VAL 360 HG13 -0.18 0.06 -0.18 -0.04 0.97 0.63 2wc3D1 VAL 360 HG23 -0.76 -0.01 -0.13 -0.04 0.95 0.01 2wc3D1 SER 361 H -0.21 0.50 0.20 -0.55 8.46 8.40 2wc3D1 SER 361 HA -0.06 0.11 0.47 -0.75 4.49 4.25 2wc3D1 SER 361 HB2 -0.20 0.08 0.14 -0.04 3.95 3.94 2wc3D1 SER 361 HB3 -0.01 -0.12 0.15 -0.04 3.93 3.91 2wc3D1 GLU 362 H -0.02 0.15 0.17 -0.55 8.60 8.36 2wc3D1 GLU 362 HA -0.03 0.15 0.36 -0.75 4.29 4.02 2wc3D1 GLU 362 HB2 -0.00 -0.03 0.10 -0.04 2.09 2.12 2wc3D1 GLU 362 HB3 -0.01 0.07 0.07 -0.04 1.99 2.08 2wc3D1 GLU 362 HG2 -0.02 -0.01 0.10 -0.04 2.34 2.37 2wc3D1 GLU 362 HG3 -0.01 -0.00 0.10 -0.04 2.34 2.39 2wc3D1 ASP 363 H -0.00 0.00 -0.20 -0.55 8.40 7.65 2wc3D1 ASP 363 HA -0.01 0.15 0.36 -0.75 4.63 4.38 2wc3D1 ASP 363 HB2 0.03 0.08 0.10 -0.04 2.71 2.88 2wc3D1 ASP 363 HB3 0.04 0.02 0.07 -0.04 2.70 2.79 2wc3D1 GLY 364 H -0.06 0.42 -0.94 -0.55 8.43 7.31 2wc3D1 GLY 364 HA2 -0.09 0.06 0.20 -0.51 4.01 3.67 2wc3D1 GLY 364 HA3 -0.05 0.08 0.42 -0.51 4.01 3.95 2wc3D1 ARG 365 H -0.14 -0.07 -0.39 -0.55 8.46 7.30 2wc3D1 ARG 365 HA -0.10 0.32 0.87 -0.75 4.34 4.68 2wc3D1 ARG 365 HB2 -0.23 -0.11 -0.08 -0.04 1.90 1.44 2wc3D1 ARG 365 HB3 -0.07 -0.06 -0.00 -0.04 1.80 1.63 2wc3D1 ARG 365 HG2 0.04 0.04 -0.16 -0.04 1.67 1.55 2wc3D1 ARG 365 HG3 0.08 0.00 -0.06 -0.04 1.67 1.64 2wc3D1 ARG 365 HD2 -0.01 0.14 -0.17 -0.04 3.22 3.14 2wc3D1 ARG 365 HD3 -0.01 0.14 -0.25 -0.04 3.22 3.06 2wc3D1 VAL 366 H -0.14 0.30 0.12 -0.55 8.24 7.97 2wc3D1 VAL 366 HA -0.30 0.32 1.13 -0.75 4.13 4.52 2wc3D1 VAL 366 HB -0.06 -0.10 0.21 -0.04 2.12 2.13 2wc3D1 VAL 366 HG13 -0.05 0.04 -0.13 -0.04 0.97 0.79 2wc3D1 VAL 366 HG23 -0.32 0.05 -0.23 -0.04 0.95 0.40 2wc3D1 HIS 367 H -0.22 0.31 0.09 -0.55 8.41 8.04 2wc3D1 HIS 367 HA -0.01 0.08 0.53 -0.75 4.63 4.48 2wc3D1 HIS 367 HB2 -0.03 0.04 0.25 -0.04 3.26 3.49 2wc3D1 HIS 367 HB3 -0.03 0.03 0.12 -0.04 3.20 3.28 2wc3D1 HIS 367 HD2 -0.03 0.02 0.03 -0.04 6.97 6.94 2wc3D1 HIS 367 HE1 -0.01 0.09 -0.09 -0.04 7.75 7.69 2wc3D1 ASP 368 H 0.04 0.23 0.18 -0.55 8.40 8.31 2wc3D1 ASP 368 HA -0.06 0.20 0.79 -0.75 4.63 4.81 2wc3D1 ASP 368 HB2 -0.04 -0.10 0.15 -0.04 2.71 2.68 2wc3D1 ASP 368 HB3 0.01 0.10 0.00 -0.04 2.70 2.77 2wc3D1 GLN 369 H -0.05 0.39 -0.27 -0.55 8.47 7.99 2wc3D1 GLN 369 HA -0.13 0.10 0.49 -0.75 4.36 4.07 2wc3D1 GLN 369 HB2 -0.07 0.06 0.08 -0.04 2.15 2.18 2wc3D1 GLN 369 HB3 -0.10 0.00 0.08 -0.04 2.02 1.95 2wc3D1 GLN 369 HG2 -0.07 0.08 -0.02 -0.04 2.40 2.34 2wc3D1 GLN 369 HG3 -0.11 -0.01 -0.17 -0.04 2.39 2.06 2wc3D1 GLN 369 HE21 -0.11 0.06 -0.02 -0.04 6.97 6.86 2wc3D1 GLN 369 HE22 -0.11 0.01 -0.03 -0.04 7.69 7.52 2wc3D1 ASN 370 H -0.25 0.13 -0.11 -0.55 8.53 7.76 2wc3D1 ASN 370 HA -0.32 0.12 0.37 -0.75 4.76 4.17 2wc3D1 ASN 370 HB2 -1.82 0.06 -0.02 -0.04 2.88 1.06 2wc3D1 ASN 370 HB3 -0.47 0.08 0.09 -0.04 2.79 2.45 2wc3D1 ASN 370 HD21 -0.12 0.02 0.00 -0.04 7.03 6.89 2wc3D1 ASN 370 HD22 -0.22 0.09 0.04 -0.04 7.74 7.61 2wc3D1 ARG 371 H -0.32 0.06 -0.31 -0.55 8.46 7.35 2wc3D1 ARG 371 HA 0.17 0.06 0.40 -0.75 4.34 4.21 2wc3D1 ARG 371 HB2 0.13 -0.04 0.05 -0.04 1.90 2.00 2wc3D1 ARG 371 HB3 0.00 0.01 0.12 -0.04 1.80 1.89 2wc3D1 ARG 371 HG2 0.10 -0.01 -0.12 -0.04 1.67 1.60 2wc3D1 ARG 371 HG3 0.19 -0.05 0.05 -0.04 1.67 1.82 2wc3D1 ARG 371 HD2 0.10 -0.07 0.03 -0.04 3.22 3.23 2wc3D1 ARG 371 HD3 0.13 0.09 -0.08 -0.04 3.22 3.32 2wc3D1 ILE 372 H -0.18 0.43 -0.02 -0.55 8.25 7.92 2wc3D1 ILE 372 HA -0.66 0.03 0.49 -0.75 4.18 3.28 2wc3D1 ILE 372 HB -0.32 0.14 0.24 -0.04 1.89 1.91 2wc3D1 ILE 372 HG12 -0.37 0.01 0.04 -0.04 1.49 1.13 2wc3D1 ILE 372 HG13 -0.16 0.03 0.03 -0.04 1.21 1.07 2wc3D1 ILE 372 HG23 -0.99 0.01 -0.16 -0.04 0.93 -0.25 2wc3D1 ILE 372 HD13 -0.11 -0.01 -0.15 -0.04 0.88 0.58 2wc3D1 ASP 373 H -0.20 0.65 -0.13 -0.55 8.40 8.17 2wc3D1 ASP 373 HA -0.13 0.02 0.31 -0.75 4.63 4.08 2wc3D1 ASP 373 HB2 -0.08 0.10 0.13 -0.04 2.71 2.83 2wc3D1 ASP 373 HB3 -0.00 -0.01 -0.06 -0.04 2.70 2.59 2wc3D1 TYR 374 H 0.16 0.44 -0.15 -0.55 8.29 8.18 2wc3D1 TYR 374 HA 0.25 0.01 0.41 -0.75 4.56 4.47 2wc3D1 TYR 374 HB2 0.33 0.00 0.07 -0.04 3.06 3.42 2wc3D1 TYR 374 HB3 0.23 0.06 0.16 -0.04 2.98 3.39 2wc3D1 TYR 374 HD2 0.24 0.01 -0.17 -0.04 7.15 7.18 2wc3D1 TYR 374 HE2 0.05 -0.01 -0.02 -0.04 6.85 6.83 2wc3D1 LEU 375 H 0.27 0.64 0.01 -0.55 8.37 8.74 2wc3D1 LEU 375 HA 0.39 -0.03 0.31 -0.75 4.35 4.26 2wc3D1 LEU 375 HB2 0.01 0.04 0.13 -0.04 1.64 1.77 2wc3D1 LEU 375 HB3 0.46 -0.01 -0.01 -0.04 1.64 2.04 2wc3D1 LEU 375 HG 0.28 0.13 0.10 -0.04 1.64 2.11 2wc3D1 LEU 375 HD13 0.18 -0.01 -0.06 -0.04 0.93 1.00 2wc3D1 LEU 375 HD23 0.42 -0.02 -0.06 -0.04 0.89 1.20 2wc3D1 LYS 376 H -0.20 0.76 -0.11 -0.55 8.42 8.31 2wc3D1 LYS 376 HA 0.52 -0.02 0.34 -0.75 4.32 4.40 2wc3D1 LYS 376 HB2 -0.15 -0.01 0.07 -0.04 1.87 1.75 2wc3D1 LYS 376 HB3 -0.03 0.08 0.12 -0.04 1.79 1.91 2wc3D1 LYS 376 HG2 0.10 0.00 -0.14 -0.04 1.46 1.38 2wc3D1 LYS 376 HG3 0.24 -0.05 -0.06 -0.04 1.46 1.55 2wc3D1 LYS 376 HD2 0.23 -0.01 -0.04 -0.04 1.69 1.84 2wc3D1 LYS 376 HD3 0.75 -0.01 -0.01 -0.04 1.68 2.37 2wc3D1 LYS 376 HE2 0.23 -0.03 -0.05 -0.04 2.99 3.10 2wc3D1 LYS 376 HE3 -0.04 0.01 -0.08 -0.04 2.99 2.84 2wc3D1 ALA 377 H 0.07 0.62 -0.12 -0.55 8.40 8.43 2wc3D1 ALA 377 HA 0.04 0.01 0.36 -0.75 4.34 3.99 2wc3D1 ALA 377 HB3 -0.03 -0.00 0.11 -0.04 1.41 1.44 2wc3D1 HIS 378 H 0.22 0.53 -0.21 -0.55 8.41 8.40 2wc3D1 HIS 378 HA 0.08 -0.00 0.45 -0.75 4.63 4.41 2wc3D1 HIS 378 HB2 0.13 0.11 0.12 -0.04 3.26 3.58 2wc3D1 HIS 378 HB3 0.25 -0.03 -0.01 -0.04 3.20 3.36 2wc3D1 HIS 378 HD2 0.29 -0.02 -0.06 -0.04 6.97 7.13 2wc3D1 HIS 378 HE1 -0.61 -0.05 -0.09 -0.04 7.75 6.95 2wc3D1 ILE 379 H 0.26 0.65 0.04 -0.55 8.25 8.66 2wc3D1 ILE 379 HA 0.15 0.01 0.40 -0.75 4.18 3.99 2wc3D1 ILE 379 HB 0.26 0.10 0.07 -0.04 1.89 2.28 2wc3D1 ILE 379 HG12 -0.66 0.00 -0.05 -0.04 1.49 0.74 2wc3D1 ILE 379 HG13 -0.09 -0.05 0.00 -0.04 1.21 1.03 2wc3D1 ILE 379 HG23 0.27 0.01 -0.17 -0.04 0.93 1.00 2wc3D1 ILE 379 HD13 0.34 -0.01 -0.13 -0.04 0.88 1.03 2wc3D1 GLY 380 H 0.19 0.63 -0.18 -0.55 8.43 8.52 2wc3D1 GLY 380 HA2 0.12 0.02 0.41 -0.51 4.01 4.05 2wc3D1 GLY 380 HA3 0.09 0.08 0.27 -0.51 4.01 3.94 2wc3D1 GLN 381 H 0.11 0.43 -0.26 -0.55 8.47 8.21 2wc3D1 GLN 381 HA 0.08 0.04 0.47 -0.75 4.36 4.20 2wc3D1 GLN 381 HB2 0.05 0.14 0.14 -0.04 2.15 2.45 2wc3D1 GLN 381 HB3 0.08 -0.18 0.04 -0.04 2.02 1.92 2wc3D1 GLN 381 HG2 -0.02 0.21 0.01 -0.04 2.40 2.56 2wc3D1 GLN 381 HG3 -0.08 -0.12 -0.40 -0.04 2.39 1.75 2wc3D1 GLN 381 HE21 -0.06 0.01 -0.06 -0.04 6.97 6.82 2wc3D1 GLN 381 HE22 -0.01 0.04 -0.12 -0.04 7.69 7.56 2wc3D1 ALA 382 H 0.24 0.47 -0.15 -0.55 8.40 8.42 2wc3D1 ALA 382 HA 0.19 0.01 0.45 -0.75 4.34 4.24 2wc3D1 ALA 382 HB3 0.35 0.03 0.04 -0.04 1.41 1.78 2wc3D1 TRP 383 H 0.34 0.60 -0.13 -0.55 7.97 8.23 2wc3D1 TRP 383 HA -0.67 0.06 0.45 -0.75 4.62 3.71 2wc3D1 TRP 383 HB2 -0.68 0.01 0.05 -0.04 3.23 2.57 2wc3D1 TRP 383 HB3 -0.17 0.15 0.16 -0.04 3.23 3.32 2wc3D1 TRP 383 HD1 -1.17 0.01 -0.30 -0.04 7.22 5.71 2wc3D1 TRP 383 HE1 -0.21 0.34 0.05 -0.04 10.20 10.33 2wc3D1 TRP 383 HE3 -0.11 0.03 -0.06 -0.04 7.59 7.40 2wc3D1 TRP 383 HZ2 -0.09 0.01 0.06 -0.04 7.44 7.38 2wc3D1 TRP 383 HZ3 -0.08 -0.05 -0.03 -0.04 7.13 6.93 2wc3D1 TRP 383 HH2 -0.06 -0.02 0.01 -0.04 7.19 7.08 2wc3D1 LYS 384 H 0.24 0.36 -0.25 -0.55 8.42 8.22 2wc3D1 LYS 384 HA -0.29 0.03 0.25 -0.75 4.32 3.55 2wc3D1 LYS 384 HB2 0.10 0.02 0.12 -0.04 1.87 2.07 2wc3D1 LYS 384 HB3 -0.00 0.19 0.12 -0.04 1.79 2.05 2wc3D1 LYS 384 HG2 -0.29 -0.00 -0.20 -0.04 1.46 0.92 2wc3D1 LYS 384 HG3 -0.14 0.00 0.03 -0.04 1.46 1.31 2wc3D1 LYS 384 HD2 -0.14 -0.00 -0.01 -0.04 1.69 1.50 2wc3D1 LYS 384 HD3 -0.32 -0.03 0.00 -0.04 1.68 1.30 2wc3D1 LYS 384 HE2 -1.52 -0.03 -0.04 -0.04 2.99 1.36 2wc3D1 LYS 384 HE3 -0.40 0.03 -0.04 -0.04 2.99 2.54 2wc3D1 ALA 385 H 0.08 0.27 -0.59 -0.55 8.40 7.61 2wc3D1 ALA 385 HA 0.18 0.02 0.38 -0.75 4.34 4.16 2wc3D1 ALA 385 HB3 0.09 0.02 0.11 -0.04 1.41 1.59 2wc3D1 ILE 386 H -0.15 0.49 -0.03 -0.55 8.25 8.01 2wc3D1 ILE 386 HA -0.11 0.16 0.58 -0.75 4.18 4.05 2wc3D1 ILE 386 HB -0.45 0.13 0.24 -0.04 1.89 1.77 2wc3D1 ILE 386 HG12 -0.01 0.01 0.16 -0.04 1.49 1.61 2wc3D1 ILE 386 HG13 -0.03 0.10 0.13 -0.04 1.21 1.36 2wc3D1 ILE 386 HG23 -0.21 0.00 -0.07 -0.04 0.93 0.61 2wc3D1 ILE 386 HD13 -0.07 -0.03 0.02 -0.04 0.88 0.76 2wc3D1 GLN 387 H -0.53 0.54 -0.13 -0.55 8.47 7.79 2wc3D1 GLN 387 HA -0.40 0.02 0.39 -0.75 4.36 3.61 2wc3D1 GLN 387 HB2 -0.48 0.15 0.03 -0.04 2.15 1.81 2wc3D1 GLN 387 HB3 -0.50 -0.08 0.09 -0.04 2.02 1.49 2wc3D1 GLN 387 HG2 -1.52 0.26 -0.15 -0.04 2.40 0.94 2wc3D1 GLN 387 HG3 -2.12 -0.08 -0.05 -0.04 2.39 0.10 2wc3D1 GLN 387 HE21 -0.82 0.03 -0.01 -0.04 6.97 6.13 2wc3D1 GLN 387 HE22 -1.66 0.12 0.05 -0.04 7.69 6.16 2wc3D1 GLU 388 H -0.16 0.21 -0.91 -0.55 8.60 7.19 2wc3D1 GLU 388 HA -0.09 0.17 0.95 -0.75 4.29 4.57 2wc3D1 GLU 388 HB2 0.02 0.07 0.15 -0.04 2.09 2.29 2wc3D1 GLU 388 HB3 -0.02 -0.08 0.18 -0.04 1.99 2.03 2wc3D1 GLU 388 HG2 -0.03 -0.03 0.02 -0.04 2.34 2.26 2wc3D1 GLU 388 HG3 -0.07 0.03 -0.19 -0.04 2.34 2.07 2wc3D1 GLY 389 H -0.11 0.55 -0.15 -0.55 8.43 8.17 2wc3D1 GLY 389 HA2 -0.07 -0.00 0.25 -0.51 4.01 3.68 2wc3D1 GLY 389 HA3 -0.07 0.12 0.72 -0.51 4.01 4.28 2wc3D1 VAL 390 H -0.08 0.32 0.01 -0.55 8.24 7.94 2wc3D1 VAL 390 HA -0.06 0.16 0.52 -0.75 4.13 4.00 2wc3D1 VAL 390 HB -0.04 -0.10 -0.12 -0.04 2.12 1.82 2wc3D1 VAL 390 HG13 -0.04 -0.03 -0.17 -0.04 0.97 0.69 2wc3D1 VAL 390 HG23 -0.10 0.01 -0.15 -0.04 0.95 0.67 2wc3D1 PRO 391 HA -0.02 0.12 0.47 -0.51 4.44 4.50 2wc3D1 PRO 391 HB2 -0.01 -0.01 0.38 -0.04 2.28 2.60 2wc3D1 PRO 391 HB3 -0.01 0.01 0.18 -0.04 2.02 2.16 2wc3D1 PRO 391 HG2 -0.00 -0.09 -0.08 -0.04 2.03 1.82 2wc3D1 PRO 391 HG3 -0.01 0.15 0.11 -0.04 2.03 2.24 2wc3D1 PRO 391 HD2 -0.03 -0.04 0.12 -0.04 3.68 3.69 2wc3D1 PRO 391 HD3 -0.04 0.28 0.28 -0.04 3.65 4.13 2wc3D1 LEU 392 H 0.01 0.56 -0.09 -0.55 8.37 8.29 2wc3D1 LEU 392 HA -0.04 0.22 0.64 -0.75 4.35 4.42 2wc3D1 LEU 392 HB2 0.07 -0.05 -0.04 -0.04 1.64 1.59 2wc3D1 LEU 392 HB3 0.14 0.04 0.14 -0.04 1.64 1.92 2wc3D1 LEU 392 HG 0.24 -0.06 -0.20 -0.04 1.64 1.58 2wc3D1 LEU 392 HD13 0.12 0.01 -0.19 -0.04 0.93 0.83 2wc3D1 LEU 392 HD23 0.32 -0.01 -0.09 -0.04 0.89 1.07 2wc3D1 LYS 393 H -0.43 0.61 0.45 -0.55 8.42 8.50 2wc3D1 LYS 393 HA -0.15 0.19 0.51 -0.75 4.32 4.12 2wc3D1 LYS 393 HB2 -1.42 -0.06 0.01 -0.04 1.87 0.36 2wc3D1 LYS 393 HB3 -0.41 -0.01 0.08 -0.04 1.79 1.42 2wc3D1 LYS 393 HG2 -0.26 0.17 0.06 -0.04 1.46 1.39 2wc3D1 LYS 393 HG3 -0.20 -0.04 -0.01 -0.04 1.46 1.17 2wc3D1 LYS 393 HD2 -0.07 -0.01 -0.05 -0.04 1.69 1.52 2wc3D1 LYS 393 HD3 -0.07 0.03 -0.33 -0.04 1.68 1.27 2wc3D1 LYS 393 HE2 -0.03 0.11 0.01 -0.04 2.99 3.04 2wc3D1 LYS 393 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.88 2wc3D1 GLY 394 H -0.43 0.17 0.11 -0.55 8.43 7.74 2wc3D1 GLY 394 HA2 -1.88 0.16 0.57 -0.51 4.01 2.35 2wc3D1 GLY 394 HA3 -0.48 0.03 0.34 -0.51 4.01 3.39 2wc3D1 TYR 395 H -0.52 0.68 0.28 -0.55 8.29 8.18 2wc3D1 TYR 395 HA 0.11 0.08 0.86 -0.75 4.56 4.86 2wc3D1 TYR 395 HB2 0.14 0.05 -0.21 -0.04 3.06 3.00 2wc3D1 TYR 395 HB3 -0.15 0.05 -0.00 -0.04 2.98 2.84 2wc3D1 TYR 395 HD2 0.40 0.01 -0.15 -0.04 7.15 7.37 2wc3D1 TYR 395 HE2 0.29 -0.04 -0.16 -0.04 6.85 6.90 2wc3D1 PHE 396 H -0.02 0.60 0.08 -0.55 8.34 8.45 2wc3D1 PHE 396 HA 0.06 0.17 0.70 -0.75 4.62 4.80 2wc3D1 PHE 396 HB2 -0.08 0.04 -0.10 -0.04 3.15 2.97 2wc3D1 PHE 396 HB3 -0.00 -0.04 -0.35 -0.04 3.06 2.63 2wc3D1 PHE 396 HD2 -0.08 0.09 -0.34 -0.04 7.28 6.91 2wc3D1 PHE 396 HE2 -0.44 -0.01 -0.34 -0.04 7.38 6.55 2wc3D1 PHE 396 HZ -1.53 0.08 -0.27 -0.04 7.32 5.56 2wc3D1 VAL 397 H 0.10 0.57 0.14 -0.55 8.24 8.49 2wc3D1 VAL 397 HA 0.00 0.19 0.59 -0.75 4.13 4.15 2wc3D1 VAL 397 HB -0.10 -0.02 0.19 -0.04 2.12 2.15 2wc3D1 VAL 397 HG13 0.01 -0.03 -0.29 -0.04 0.97 0.62 2wc3D1 VAL 397 HG23 -0.41 0.03 0.01 -0.04 0.95 0.54 2wc3D1 TRP 398 H 0.25 0.25 0.23 -0.55 7.97 8.16 2wc3D1 TRP 398 HA 0.07 0.13 0.96 -0.75 4.62 5.03 2wc3D1 TRP 398 HB2 0.08 0.01 0.04 -0.04 3.23 3.32 2wc3D1 TRP 398 HB3 0.17 -0.06 -0.04 -0.04 3.23 3.26 2wc3D1 TRP 398 HD1 -0.30 -0.02 -0.37 -0.04 7.22 6.48 2wc3D1 TRP 398 HE1 -0.30 -0.03 -0.18 -0.04 10.20 9.64 2wc3D1 TRP 398 HE3 0.03 0.07 -0.14 -0.04 7.59 7.51 2wc3D1 TRP 398 HZ2 -0.24 -0.01 -0.13 -0.04 7.44 7.02 2wc3D1 TRP 398 HZ3 -0.07 0.13 -0.39 -0.04 7.13 6.76 2wc3D1 TRP 398 HH2 -0.33 -0.12 -0.28 -0.04 7.19 6.42 2wc3D1 SER 399 H -0.04 0.46 0.00 -0.55 8.46 8.33 2wc3D1 SER 399 HA -0.47 0.24 0.47 -0.75 4.49 3.98 2wc3D1 SER 399 HB2 -2.80 -0.07 -0.05 -0.04 3.95 0.99 2wc3D1 SER 399 HB3 -0.64 0.04 -0.21 -0.04 3.93 3.08 2wc3D1 LEU 400 H -0.23 0.38 0.13 -0.55 8.37 8.11 2wc3D1 LEU 400 HA -0.05 0.07 0.54 -0.75 4.35 4.15 2wc3D1 LEU 400 HB2 0.00 0.05 0.02 -0.04 1.64 1.68 2wc3D1 LEU 400 HB3 -0.08 -0.04 0.02 -0.04 1.64 1.49 2wc3D1 LEU 400 HG -0.09 -0.04 -0.28 -0.04 1.64 1.19 2wc3D1 LEU 400 HD13 -0.04 0.00 -0.01 -0.04 0.93 0.84 2wc3D1 LEU 400 HD23 -0.18 0.03 -0.09 -0.04 0.89 0.61 2wc3D1 LEU 401 H -0.24 0.13 -0.11 -0.55 8.37 7.61 2wc3D1 LEU 401 HA -0.09 0.26 1.02 -0.75 4.35 4.78 2wc3D1 LEU 401 HB2 -0.13 -0.10 -0.02 -0.04 1.64 1.35 2wc3D1 LEU 401 HB3 -0.08 0.21 -0.00 -0.04 1.64 1.73 2wc3D1 LEU 401 HG -0.10 -0.09 -0.22 -0.04 1.64 1.19 2wc3D1 LEU 401 HD13 -0.04 0.00 -0.06 -0.04 0.93 0.79 2wc3D1 LEU 401 HD23 -0.06 0.04 -0.13 -0.04 0.89 0.70 2wc3D1 ASP 402 H -0.08 0.51 0.25 -0.55 8.40 8.53 2wc3D1 ASP 402 HA 0.03 -0.23 0.72 -0.75 4.63 4.40 2wc3D1 ASP 402 HB2 -0.22 -0.02 0.19 -0.04 2.71 2.62 2wc3D1 ASP 402 HB3 -0.01 0.14 0.08 -0.04 2.70 2.87 2wc3D1 ASN 403 H 0.14 0.18 0.20 -0.55 8.53 8.50 2wc3D1 ASN 403 HA 0.26 0.14 0.58 -0.75 4.76 4.99 2wc3D1 ASN 403 HB2 0.00 0.18 0.01 -0.04 2.88 3.04 2wc3D1 ASN 403 HB3 -0.03 0.06 -0.34 -0.04 2.79 2.44 2wc3D1 ASN 403 HD21 -0.22 -0.06 -0.11 -0.04 7.03 6.60 2wc3D1 ASN 403 HD22 -0.30 0.06 -0.12 -0.04 7.74 7.34 2wc3D1 PHE 404 H 0.15 0.66 0.25 -0.55 8.34 8.86 2wc3D1 PHE 404 HA -0.77 0.05 0.37 -0.75 4.62 3.51 2wc3D1 PHE 404 HB2 -0.34 0.01 0.10 -0.04 3.15 2.87 2wc3D1 PHE 404 HB3 -0.41 -0.04 0.26 -0.04 3.06 2.83 2wc3D1 PHE 404 HD2 -0.95 -0.04 -0.16 -0.04 7.28 6.09 2wc3D1 PHE 404 HE2 -0.12 0.01 -0.30 -0.04 7.38 6.93 2wc3D1 PHE 404 HZ 0.40 0.12 -0.14 -0.04 7.32 7.66 2wc3D1 GLU 405 H -0.51 0.68 0.09 -0.55 8.60 8.31 2wc3D1 GLU 405 HA -0.52 0.07 0.56 -0.75 4.29 3.64 2wc3D1 GLU 405 HB2 0.05 0.10 0.03 -0.04 2.09 2.24 2wc3D1 GLU 405 HB3 -0.10 0.11 0.12 -0.04 1.99 2.08 2wc3D1 GLU 405 HG2 0.34 -0.01 -0.05 -0.04 2.34 2.57 2wc3D1 GLU 405 HG3 0.14 -0.10 0.04 -0.04 2.34 2.37 2wc3D1 TRP 406 H -1.28 0.34 -0.32 -0.55 7.97 6.16 2wc3D1 TRP 406 HA -0.59 0.04 0.23 -0.75 4.62 3.55 2wc3D1 TRP 406 HB2 0.07 0.03 -0.02 -0.04 3.23 3.27 2wc3D1 TRP 406 HB3 -0.08 0.07 0.11 -0.04 3.23 3.29 2wc3D1 TRP 406 HD1 0.04 0.03 -0.19 -0.04 7.22 7.05 2wc3D1 TRP 406 HE1 -0.49 0.00 -0.11 -0.04 10.20 9.57 2wc3D1 TRP 406 HE3 -2.32 0.03 -0.03 -0.04 7.59 5.22 2wc3D1 TRP 406 HZ2 -0.75 -0.01 -0.06 -0.04 7.44 6.58 2wc3D1 TRP 406 HZ3 -1.30 -0.08 -0.07 -0.04 7.13 5.64 2wc3D1 TRP 406 HH2 -0.27 -0.03 -0.00 -0.04 7.19 6.84 2wc3D1 ALA 407 H 0.57 0.14 0.22 -0.55 8.40 8.79 2wc3D1 ALA 407 HA 0.42 0.15 0.46 -0.75 4.34 4.62 2wc3D1 ALA 407 HB3 0.39 0.07 0.17 -0.04 1.41 2.01 2wc3D1 GLU 408 H 0.10 0.33 -0.10 -0.55 8.60 8.39 2wc3D1 GLU 408 HA 0.01 0.07 0.56 -0.75 4.29 4.17 2wc3D1 GLU 408 HB2 -0.03 0.16 0.03 -0.04 2.09 2.22 2wc3D1 GLU 408 HB3 -0.04 -0.09 0.04 -0.04 1.99 1.86 2wc3D1 GLU 408 HG2 0.15 -0.04 0.05 -0.04 2.34 2.45 2wc3D1 GLU 408 HG3 0.05 -0.04 0.00 -0.04 2.34 2.31 2wc3D1 GLY 409 H -0.39 0.40 -0.73 -0.55 8.43 7.17 2wc3D1 GLY 409 HA2 -0.79 0.07 0.12 -0.51 4.01 2.90 2wc3D1 GLY 409 HA3 -0.21 0.11 0.31 -0.51 4.01 3.71 2wc3D1 TYR 410 H -0.13 0.19 0.15 -0.55 8.29 7.95 2wc3D1 TYR 410 HA -0.13 0.21 0.55 -0.75 4.56 4.44 2wc3D1 TYR 410 HB2 -0.22 0.03 0.08 -0.04 3.06 2.91 2wc3D1 TYR 410 HB3 -0.43 0.02 0.07 -0.04 2.98 2.59 2wc3D1 TYR 410 HD2 -0.21 0.06 -0.15 -0.04 7.15 6.81 2wc3D1 TYR 410 HE2 -0.03 0.00 0.03 -0.04 6.85 6.81 2wc3D1 SER 411 H -0.04 0.28 -0.27 -0.55 8.46 7.88 2wc3D1 SER 411 HA 0.02 0.02 0.14 -0.75 4.49 3.92 2wc3D1 SER 411 HB2 -0.02 -0.03 0.09 -0.04 3.95 3.94 2wc3D1 SER 411 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.92 2wc3D1 LYS 412 H -0.04 0.23 -0.60 -0.55 8.42 7.46 2wc3D1 LYS 412 HA -0.13 0.14 1.00 -0.75 4.32 4.58 2wc3D1 LYS 412 HB2 -0.03 0.02 0.01 -0.04 1.87 1.84 2wc3D1 LYS 412 HB3 -0.24 -0.07 -0.12 -0.04 1.79 1.32 2wc3D1 LYS 412 HG2 -0.11 -0.02 -0.44 -0.04 1.46 0.85 2wc3D1 LYS 412 HG3 -0.14 -0.00 -0.11 -0.04 1.46 1.16 2wc3D1 LYS 412 HD2 -0.39 -0.15 -0.21 -0.04 1.69 0.91 2wc3D1 LYS 412 HD3 -0.21 0.07 -0.09 -0.04 1.68 1.41 2wc3D1 LYS 412 HE2 -0.28 -0.04 -0.11 -0.04 2.99 2.51 2wc3D1 LYS 412 HE3 -0.19 0.12 -0.11 -0.04 2.99 2.77 2wc3D1 ARG 413 H -0.14 0.20 0.15 -0.55 8.46 8.11 2wc3D1 ARG 413 HA 0.04 0.06 0.84 -0.75 4.34 4.52 2wc3D1 ARG 413 HB2 -0.02 0.05 0.31 -0.04 1.90 2.20 2wc3D1 ARG 413 HB3 -0.02 -0.05 0.13 -0.04 1.80 1.82 2wc3D1 ARG 413 HG2 -0.01 0.01 0.02 -0.04 1.67 1.65 2wc3D1 ARG 413 HG3 0.02 0.09 -0.13 -0.04 1.67 1.61 2wc3D1 ARG 413 HD2 0.05 -0.04 0.12 -0.04 3.22 3.31 2wc3D1 ARG 413 HD3 -0.11 -0.08 0.06 -0.04 3.22 3.04 2wc3D1 PHE 414 H 0.21 0.13 0.25 -0.55 8.34 8.38 2wc3D1 PHE 414 HA 0.07 0.40 0.77 -0.75 4.62 5.11 2wc3D1 PHE 414 HB2 0.20 -0.01 -0.05 -0.04 3.15 3.25 2wc3D1 PHE 414 HB3 0.29 0.03 -0.22 -0.04 3.06 3.11 2wc3D1 PHE 414 HD2 0.24 0.08 -0.24 -0.04 7.28 7.32 2wc3D1 PHE 414 HE2 0.14 0.05 -0.23 -0.04 7.38 7.31 2wc3D1 PHE 414 HZ 0.00 -0.01 -0.13 -0.04 7.32 7.15 2wc3D1 GLY 415 H 0.06 -0.10 -0.05 -0.55 8.43 7.78 2wc3D1 GLY 415 HA2 -0.04 0.22 -0.03 -0.51 4.01 3.65 2wc3D1 GLY 415 HA3 -0.02 -0.02 -0.02 -0.51 4.01 3.44 2wc3D1 ILE 416 H -0.02 0.55 0.22 -0.55 8.25 8.45 2wc3D1 ILE 416 HA 0.05 0.05 0.79 -0.75 4.18 4.31 2wc3D1 ILE 416 HB 0.04 -0.14 0.08 -0.04 1.89 1.83 2wc3D1 ILE 416 HG12 -0.01 0.17 0.08 -0.04 1.49 1.69 2wc3D1 ILE 416 HG13 -0.01 0.09 -0.03 -0.04 1.21 1.21 2wc3D1 ILE 416 HG23 0.04 0.01 -0.08 -0.04 0.93 0.86 2wc3D1 ILE 416 HD13 0.06 0.00 -0.01 -0.04 0.88 0.89 2wc3D1 VAL 417 H -0.03 0.35 0.16 -0.55 8.24 8.17 2wc3D1 VAL 417 HA -0.01 0.03 0.86 -0.75 4.13 4.25 2wc3D1 VAL 417 HB -0.05 0.16 0.22 -0.04 2.12 2.40 2wc3D1 VAL 417 HG13 -0.04 0.00 -0.25 -0.04 0.97 0.65 2wc3D1 VAL 417 HG23 -0.06 -0.02 -0.05 -0.04 0.95 0.78 2wc3D1 TYR 418 H 0.11 0.66 0.11 -0.55 8.29 8.61 2wc3D1 TYR 418 HA -0.07 -0.01 0.63 -0.75 4.56 4.37 2wc3D1 TYR 418 HB2 -0.05 -0.03 0.02 -0.04 3.06 2.95 2wc3D1 TYR 418 HB3 -0.07 0.04 0.07 -0.04 2.98 2.99 2wc3D1 TYR 418 HD2 -0.07 -0.04 -0.31 -0.04 7.15 6.69 2wc3D1 TYR 418 HE2 -0.06 0.02 -0.19 -0.04 6.85 6.58 2wc3D1 VAL 419 H -0.67 0.14 0.16 -0.55 8.24 7.32 2wc3D1 VAL 419 HA -0.22 0.36 0.86 -0.75 4.13 4.38 2wc3D1 VAL 419 HB -0.65 -0.07 0.06 -0.04 2.12 1.42 2wc3D1 VAL 419 HG13 -0.53 0.00 -0.35 -0.04 0.97 0.06 2wc3D1 VAL 419 HG23 -0.16 0.02 -0.16 -0.04 0.95 0.61 2wc3D1 ASP 420 H -0.11 0.68 0.07 -0.55 8.40 8.49 2wc3D1 ASP 420 HA -0.09 0.10 0.75 -0.75 4.63 4.63 2wc3D1 ASP 420 HB2 0.13 0.09 0.05 -0.04 2.71 2.93 2wc3D1 ASP 420 HB3 -0.01 -0.02 0.19 -0.04 2.70 2.82 2wc3D1 TYR 421 H -0.11 0.22 0.09 -0.55 8.29 7.94 2wc3D1 TYR 421 HA -0.12 0.17 0.32 -0.75 4.56 4.17 2wc3D1 TYR 421 HB2 -0.14 -0.01 0.04 -0.04 3.06 2.91 2wc3D1 TYR 421 HB3 -0.22 0.04 0.03 -0.04 2.98 2.78 2wc3D1 TYR 421 HD2 -0.20 0.06 -0.02 -0.04 7.15 6.94 2wc3D1 TYR 421 HE2 -0.12 0.03 -0.15 -0.04 6.85 6.57 2wc3D1 SER 422 H 0.03 0.03 -0.15 -0.55 8.46 7.83 2wc3D1 SER 422 HA 0.02 0.20 0.72 -0.75 4.49 4.67 2wc3D1 SER 422 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 2wc3D1 SER 422 HB3 0.03 -0.02 0.06 -0.04 3.93 3.96 2wc3D1 THR 423 H -0.01 -0.00 -0.27 -0.55 8.28 7.44 2wc3D1 THR 423 HA -0.01 0.31 0.99 -0.75 4.39 4.93 2wc3D1 THR 423 HB -0.02 0.05 0.08 -0.04 4.32 4.39 2wc3D1 THR 423 HG23 -0.00 0.00 -0.12 -0.04 1.22 1.06 2wc3D1 GLN 424 H -0.04 0.27 0.01 -0.55 8.47 8.16 2wc3D1 GLN 424 HA -0.08 0.03 0.23 -0.75 4.36 3.79 2wc3D1 GLN 424 HB2 -0.02 0.21 -0.09 -0.04 2.15 2.20 2wc3D1 GLN 424 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.07 2wc3D1 GLN 424 HG2 -0.00 0.01 -0.29 -0.04 2.40 2.08 2wc3D1 GLN 424 HG3 0.00 -0.03 -0.16 -0.04 2.39 2.15 2wc3D1 GLN 424 HE21 0.08 0.36 -0.01 -0.04 6.97 7.35 2wc3D1 GLN 424 HE22 0.02 0.00 -0.09 -0.04 7.69 7.58 2wc3D1 LYS 425 H -0.04 -0.08 -0.42 -0.55 8.42 7.33 2wc3D1 LYS 425 HA -0.04 0.13 0.51 -0.75 4.32 4.17 2wc3D1 LYS 425 HB2 -0.02 0.07 0.00 -0.04 1.87 1.88 2wc3D1 LYS 425 HB3 -0.02 -0.13 0.03 -0.04 1.79 1.63 2wc3D1 LYS 425 HG2 -0.00 -0.10 -0.43 -0.04 1.46 0.89 2wc3D1 LYS 425 HG3 -0.02 0.13 -0.06 -0.04 1.46 1.47 2wc3D1 LYS 425 HD2 -0.02 0.04 -0.03 -0.04 1.69 1.64 2wc3D1 LYS 425 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 2wc3D1 LYS 425 HE2 -0.02 -0.09 -0.09 -0.04 2.99 2.75 2wc3D1 LYS 425 HE3 -0.02 0.06 -0.12 -0.04 2.99 2.87 2wc3D1 ARG 426 H -0.03 0.16 0.19 -0.55 8.46 8.22 2wc3D1 ARG 426 HA -0.03 0.33 0.91 -0.75 4.34 4.80 2wc3D1 ARG 426 HB2 -0.04 -0.01 0.11 -0.04 1.90 1.92 2wc3D1 ARG 426 HB3 -0.03 -0.05 -0.07 -0.04 1.80 1.60 2wc3D1 ARG 426 HG2 -0.04 -0.02 -0.06 -0.04 1.67 1.51 2wc3D1 ARG 426 HG3 -0.06 0.00 -0.08 -0.04 1.67 1.50 2wc3D1 ARG 426 HD2 -0.06 0.06 -0.25 -0.04 3.22 2.94 2wc3D1 ARG 426 HD3 -0.04 -0.03 0.04 -0.04 3.22 3.15 2wc3D1 ILE 427 H 0.05 0.58 0.17 -0.55 8.25 8.50 2wc3D1 ILE 427 HA 0.01 0.21 0.85 -0.75 4.18 4.49 2wc3D1 ILE 427 HB 0.01 -0.16 0.06 -0.04 1.89 1.76 2wc3D1 ILE 427 HG12 -0.02 0.14 -0.13 -0.04 1.49 1.44 2wc3D1 ILE 427 HG13 0.03 -0.06 -0.54 -0.04 1.21 0.60 2wc3D1 ILE 427 HG23 -0.04 0.06 -0.10 -0.04 0.93 0.81 2wc3D1 ILE 427 HD13 -0.11 0.01 -0.13 -0.04 0.88 0.61 2wc3D1 VAL 428 H -0.01 0.20 0.08 -0.55 8.24 7.96 2wc3D1 VAL 428 HA -0.09 0.01 0.55 -0.75 4.13 3.84 2wc3D1 VAL 428 HB -0.26 -0.01 0.13 -0.04 2.12 1.94 2wc3D1 VAL 428 HG13 -0.77 0.07 -0.02 -0.04 0.97 0.22 2wc3D1 VAL 428 HG23 -0.16 0.03 0.05 -0.04 0.95 0.82 2wc3D1 LYS 429 H -0.02 0.56 0.46 -0.55 8.42 8.86 2wc3D1 LYS 429 HA 0.04 0.12 0.81 -0.75 4.32 4.53 2wc3D1 LYS 429 HB2 0.05 -0.09 0.16 -0.04 1.87 1.95 2wc3D1 LYS 429 HB3 0.05 -0.10 0.23 -0.04 1.79 1.93 2wc3D1 LYS 429 HG2 0.08 0.03 -0.06 -0.04 1.46 1.48 2wc3D1 LYS 429 HG3 0.05 0.03 -0.45 -0.04 1.46 1.06 2wc3D1 LYS 429 HD2 0.07 0.23 -0.14 -0.04 1.69 1.81 2wc3D1 LYS 429 HD3 0.09 -0.11 -0.06 -0.04 1.68 1.56 2wc3D1 LYS 429 HE2 0.29 -0.05 -0.15 -0.04 2.99 3.04 2wc3D1 LYS 429 HE3 0.10 -0.05 -0.74 -0.04 2.99 2.26 2wc3D1 ASP 430 H 0.10 0.58 0.41 -0.55 8.40 8.95 2wc3D1 ASP 430 HA 0.33 0.15 0.45 -0.75 4.63 4.81 2wc3D1 ASP 430 HB2 0.12 -0.22 0.18 -0.04 2.71 2.74 2wc3D1 ASP 430 HB3 0.15 0.06 0.04 -0.04 2.70 2.91 2wc3D1 SER 431 H 0.09 0.04 -0.12 -0.55 8.46 7.92 2wc3D1 SER 431 HA 0.16 0.08 0.44 -0.75 4.49 4.41 2wc3D1 SER 431 HB2 0.08 0.08 -0.02 -0.04 3.95 4.05 2wc3D1 SER 431 HB3 0.02 -0.05 0.10 -0.04 3.93 3.97 2wc3D1 GLY 432 H 0.07 0.07 -0.26 -0.55 8.43 7.77 2wc3D1 GLY 432 HA2 0.09 0.03 0.41 -0.51 4.01 4.03 2wc3D1 GLY 432 HA3 -0.09 0.13 0.37 -0.51 4.01 3.91 2wc3D1 TYR 433 H 0.10 0.26 -0.17 -0.55 8.29 7.94 2wc3D1 TYR 433 HA 0.06 0.13 0.55 -0.75 4.56 4.55 2wc3D1 TYR 433 HB2 0.10 -0.00 0.15 -0.04 3.06 3.26 2wc3D1 TYR 433 HB3 0.05 0.02 0.02 -0.04 2.98 3.04 2wc3D1 TYR 433 HD2 0.04 -0.01 -0.03 -0.04 7.15 7.11 2wc3D1 TYR 433 HE2 0.01 0.06 -0.06 -0.04 6.85 6.82 2wc3D1 TRP 434 H 0.42 0.55 0.03 -0.55 7.97 8.43 2wc3D1 TRP 434 HA 0.04 0.04 0.49 -0.75 4.62 4.43 2wc3D1 TRP 434 HB2 0.07 -0.02 0.13 -0.04 3.23 3.36 2wc3D1 TRP 434 HB3 0.09 0.03 0.19 -0.04 3.23 3.51 2wc3D1 TRP 434 HD1 0.01 0.00 0.02 -0.04 7.22 7.22 2wc3D1 TRP 434 HE1 -0.00 0.01 -0.01 -0.04 10.20 10.16 2wc3D1 TRP 434 HE3 0.15 0.11 -0.14 -0.04 7.59 7.67 2wc3D1 TRP 434 HZ2 0.02 -0.00 -0.01 -0.04 7.44 7.41 2wc3D1 TRP 434 HZ3 0.19 0.00 -0.09 -0.04 7.13 7.20 2wc3D1 TRP 434 HH2 0.09 0.02 -0.20 -0.04 7.19 7.06 2wc3D1 TYR 435 H 0.45 0.57 -0.25 -0.55 8.29 8.50 2wc3D1 TYR 435 HA -0.36 0.02 0.47 -0.75 4.56 3.93 2wc3D1 TYR 435 HB2 0.34 -0.03 0.09 -0.04 3.06 3.42 2wc3D1 TYR 435 HB3 0.09 0.15 0.12 -0.04 2.98 3.30 2wc3D1 TYR 435 HD2 0.05 -0.01 -0.03 -0.04 7.15 7.13 2wc3D1 TYR 435 HE2 0.26 0.02 -0.09 -0.04 6.85 7.00 2wc3D1 SER 436 H 0.05 0.41 -0.07 -0.55 8.46 8.29 2wc3D1 SER 436 HA -0.22 0.15 0.53 -0.75 4.49 4.20 2wc3D1 SER 436 HB2 -0.01 -0.03 0.27 -0.04 3.95 4.14 2wc3D1 SER 436 HB3 0.01 0.05 0.21 -0.04 3.93 4.16 2wc3D1 ASN 437 H -0.19 0.34 -0.35 -0.55 8.53 7.79 2wc3D1 ASN 437 HA -0.21 0.00 0.45 -0.75 4.76 4.25 2wc3D1 ASN 437 HB2 -0.32 0.16 0.23 -0.04 2.88 2.91 2wc3D1 ASN 437 HB3 -0.35 -0.05 -0.02 -0.04 2.79 2.33 2wc3D1 ASN 437 HD21 -0.02 0.00 -0.02 -0.04 7.03 6.94 2wc3D1 ASN 437 HD22 -0.03 0.20 0.04 -0.04 7.74 7.91 2wc3D1 VAL 438 H -0.67 0.29 -0.21 -0.55 8.24 7.10 2wc3D1 VAL 438 HA -0.69 0.21 0.55 -0.75 4.13 3.44 2wc3D1 VAL 438 HB -0.99 0.16 0.21 -0.04 2.12 1.45 2wc3D1 VAL 438 HG13 -1.35 0.01 -0.17 -0.04 0.97 -0.58 2wc3D1 VAL 438 HG23 -1.31 0.04 0.05 -0.04 0.95 -0.31 2wc3D1 VAL 439 H -0.81 0.53 -0.05 -0.55 8.24 7.36 2wc3D1 VAL 439 HA -1.31 -0.01 0.41 -0.75 4.13 2.46 2wc3D1 VAL 439 HB -0.37 0.18 0.15 -0.04 2.12 2.03 2wc3D1 VAL 439 HG13 -0.10 0.06 0.10 -0.04 0.97 1.00 2wc3D1 VAL 439 HG23 -0.69 0.01 0.04 -0.04 0.95 0.27 2wc3D1 LYS 440 H -0.35 0.35 -0.24 -0.55 8.42 7.63 2wc3D1 LYS 440 HA -0.13 0.08 0.34 -0.75 4.32 3.84 2wc3D1 LYS 440 HB2 -0.13 0.04 0.12 -0.04 1.87 1.86 2wc3D1 LYS 440 HB3 -0.19 -0.02 0.22 -0.04 1.79 1.75 2wc3D1 LYS 440 HG2 -0.12 -0.01 -0.18 -0.04 1.46 1.11 2wc3D1 LYS 440 HG3 -0.08 -0.01 -0.04 -0.04 1.46 1.28 2wc3D1 LYS 440 HD2 -0.06 0.00 -0.00 -0.04 1.69 1.59 2wc3D1 LYS 440 HD3 -0.09 -0.00 -0.00 -0.04 1.68 1.55 2wc3D1 LYS 440 HE2 -0.06 -0.00 -0.03 -0.04 2.99 2.85 2wc3D1 LYS 440 HE3 -0.05 -0.04 -0.01 -0.04 2.99 2.84 2wc3D1 ASN 441 H -0.28 0.56 -0.07 -0.55 8.53 8.20 2wc3D1 ASN 441 HA -0.10 0.04 0.53 -0.75 4.76 4.47 2wc3D1 ASN 441 HB2 -0.26 0.13 0.02 -0.04 2.88 2.73 2wc3D1 ASN 441 HB3 -0.13 -0.08 -0.05 -0.04 2.79 2.48 2wc3D1 ASN 441 HD21 -0.16 -0.11 -0.02 -0.04 7.03 6.71 2wc3D1 ASN 441 HD22 -0.22 -0.05 -0.07 -0.04 7.74 7.36 2wc3D1 ASN 442 H -0.24 0.29 -0.88 -0.55 8.53 7.16 2wc3D1 ASN 442 HA -0.05 0.04 0.36 -0.75 4.76 4.36 2wc3D1 ASN 442 HB2 0.13 0.05 0.03 -0.04 2.88 3.04 2wc3D1 ASN 442 HB3 0.11 0.07 0.09 -0.04 2.79 3.01 2wc3D1 ASN 442 HD21 0.28 0.26 -0.10 -0.04 7.03 7.43 2wc3D1 ASN 442 HD22 0.20 -0.05 0.13 -0.04 7.74 7.97 2wc3D1 GLY 443 H -0.42 0.46 -0.02 -0.55 8.43 7.91 2wc3D1 GLY 443 HA2 0.14 -0.08 0.27 -0.51 4.01 3.82 2wc3D1 GLY 443 HA3 0.14 0.29 0.78 -0.51 4.01 4.71 2wc3D1 LEU 444 H -0.05 0.64 0.28 -0.55 8.37 8.69 2wc3D1 LEU 444 HA -0.19 0.12 0.92 -0.75 4.35 4.45 2wc3D1 LEU 444 HB2 -0.12 0.04 0.12 -0.04 1.64 1.64 2wc3D1 LEU 444 HB3 -0.02 -0.06 -0.01 -0.04 1.64 1.50 2wc3D1 LEU 444 HG 0.08 0.02 -0.18 -0.04 1.64 1.52 2wc3D1 LEU 444 HD13 0.13 -0.01 -0.05 -0.04 0.93 0.96 2wc3D1 LEU 444 HD23 0.11 0.00 -0.05 -0.04 0.89 0.91 2wc3D1 GLU 445 H -0.12 0.17 0.05 -0.55 8.60 8.15 2wc3D1 GLU 445 HA -0.09 0.24 0.64 -0.75 4.29 4.33 2wc3D1 GLU 445 HB2 -0.06 0.04 0.04 -0.04 2.09 2.06 2wc3D1 GLU 445 HB3 -0.11 0.08 -0.07 -0.04 1.99 1.86 2wc3D1 GLU 445 HG2 -0.05 -0.05 0.06 -0.04 2.34 2.26 2wc3D1 GLU 445 HG3 -0.03 -0.01 0.03 -0.04 2.34 2.29