============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 87 rings ring int. center anis. iso. PHE 4 1.000 9.917 6.590 56.199 -99.200 -91.000 TYR 33 0.840 15.035 0.808 40.436 -99.200 -91.000 PHE 52 1.000 19.329 7.843 46.095 -99.200 -91.000 PHE 55 1.000 17.845 -3.371 39.464 -99.200 -91.000 HIS 57 0.900 21.885 -3.078 29.178 -99.200 -91.000 PHE 97 1.000 10.870 0.553 25.208 -99.200 -91.000 TRP 110 1.040 10.644 -3.458 8.999 -99.200 -91.000 TRP6 110 1.020 9.128 -4.467 10.508 -99.200 -91.000 PHE 134 1.000 13.078 -18.413 29.307 -99.200 -91.000 TYR 136 0.840 9.934 -18.068 19.239 -99.200 -91.000 PHE 150 1.000 0.587 -0.630 15.696 -99.200 -91.000 PHE 154 1.000 -1.972 13.243 9.069 -99.200 -91.000 TRP 160 1.040 -1.346 4.420 18.739 -99.200 -91.000 TRP6 160 1.020 0.222 2.783 19.409 -99.200 -91.000 HIS 162 0.900 -4.095 4.515 9.322 -99.200 -91.000 TYR 170 0.840 10.219 -12.801 17.248 -99.200 -91.000 PHE 187 1.000 -3.725 -10.914 8.353 -99.200 -91.000 HIS 193 0.900 -9.199 10.504 10.504 -99.200 -91.000 TYR 196 0.840 -7.027 11.171 19.965 -99.200 -91.000 PHE 222 1.000 -3.654 19.203 50.452 -99.200 -91.000 HIS 229 0.900 4.275 13.788 57.620 -99.200 -91.000 TRP 232 1.040 -7.663 16.139 54.064 -99.200 -91.000 TRP6 232 1.020 -9.027 14.205 54.007 -99.200 -91.000 TRP 235 1.040 -7.118 9.855 56.606 -99.200 -91.000 TRP6 235 1.020 -6.698 7.528 56.574 -99.200 -91.000 PHE 241 1.000 7.344 9.149 40.737 -99.200 -91.000 HIS 250 0.900 7.432 4.864 51.820 -99.200 -91.000 PHE 254 1.000 -8.470 8.576 61.301 -99.200 -91.000 TYR 276 0.840 -2.738 -6.686 24.310 -99.200 -91.000 TRP 285 1.040 4.728 -12.002 20.191 -99.200 -91.000 TRP6 285 1.020 4.993 -9.734 20.815 -99.200 -91.000 TYR 288 0.840 1.982 -3.906 26.042 -99.200 -91.000 PHE 289 1.000 5.063 -9.434 33.351 -99.200 -91.000 TYR 294 0.840 7.110 -1.872 28.458 -99.200 -91.000 TYR 299 0.840 8.423 5.340 29.767 -99.200 -91.000 TYR 315 0.840 -0.011 20.396 39.941 -99.200 -91.000 PHE 324 1.000 23.687 8.284 28.513 -99.200 -91.000 HIS 337 0.900 -7.596 16.638 43.733 -99.200 -91.000 TRP 341 1.040 -16.725 10.145 47.748 -99.200 -91.000 TRP6 341 1.020 -16.120 10.455 45.480 -99.200 -91.000 HIS 347 0.900 -32.166 8.957 61.946 -99.200 -91.000 TRP 351 1.040 -39.905 7.679 68.174 -99.200 -91.000 TRP6 351 1.020 -38.785 5.591 68.139 -99.200 -91.000 TYR 356 0.840 -25.199 14.186 62.450 -99.200 -91.000 PHE 367 1.000 1.847 7.371 39.025 -99.200 -91.000 PHE 368 1.000 -4.156 9.371 33.699 -99.200 -91.000 TYR 374 0.840 -4.458 0.310 26.414 -99.200 -91.000 TYR 376 0.840 -2.390 1.337 31.809 -99.200 -91.000 PHE 378 1.000 -0.586 3.405 38.105 -99.200 -91.000 TYR 379 0.840 -6.707 9.357 39.566 -99.200 -91.000 TRP 380 1.040 -2.126 5.228 45.922 -99.200 -91.000 TRP6 380 1.020 -2.377 3.089 46.899 -99.200 -91.000 TYR 381 0.840 -9.695 7.990 44.921 -99.200 -91.000 TYR 383 0.840 -13.131 7.727 50.288 -99.200 -91.000 PHE 390 1.000 -4.469 2.034 42.780 -99.200 -91.000 PHE 399 1.000 -0.539 -3.343 20.138 -99.200 -91.000 PHE 403 1.000 -13.387 -8.450 13.191 -99.200 -91.000 PHE 422 1.000 -12.207 -10.479 22.418 -99.200 -91.000 HIS 423 0.900 -6.756 -5.264 25.869 -99.200 -91.000 HIS 425 0.900 -5.504 -2.687 30.325 -99.200 -91.000 PHE 427 1.000 -3.898 -1.803 37.156 -99.200 -91.000 PHE 438 1.000 6.084 -2.499 61.271 -99.200 -91.000 PHE 462 1.000 -27.680 -12.237 57.159 -99.200 -91.000 TRP 487 1.040 -9.171 -12.488 51.867 -99.200 -91.000 TRP6 487 1.020 -10.056 -11.900 49.749 -99.200 -91.000 TYR 504 0.840 -8.503 0.458 58.549 -99.200 -91.000 HIS 507 0.900 -15.345 -4.054 52.212 -99.200 -91.000 HIS 509 0.900 -13.377 -2.341 42.603 -99.200 -91.000 PHE 528 1.000 1.077 -10.164 39.205 -99.200 -91.000 TRP 534 1.040 -0.987 -13.962 45.497 -99.200 -91.000 TRP6 534 1.020 0.223 -15.864 44.797 -99.200 -91.000 TYR 538 0.840 9.581 -5.974 55.552 -99.200 -91.000 TYR 544 0.840 10.059 -4.450 42.735 -99.200 -91.000 PHE 549 1.000 17.585 -7.894 38.563 -99.200 -91.000 HIS 553 0.900 12.851 -15.498 36.225 -99.200 -91.000 TYR 562 0.840 8.882 -12.791 46.923 -99.200 -91.000 TRP 577 1.040 2.542 -9.776 48.602 -99.200 -91.000 TRP6 577 1.020 4.386 -8.780 47.499 -99.200 -91.000 HIS 578 0.900 -7.185 -7.326 45.859 -99.200 -91.000 PHE 580 1.000 -5.934 -3.536 41.921 -99.200 -91.000 HIS 584 0.900 -10.437 -2.771 29.330 -99.200 -91.000 PHE 585 1.000 -14.109 -10.029 26.615 -99.200 -91.000 TRP 591 1.040 -11.164 3.657 16.093 -99.200 -91.000 TRP6 591 1.020 -8.852 3.343 16.473 -99.200 -91.000 PHE 601 1.000 -6.448 -1.872 46.774 -99.200 -91.000 PHE 608 1.000 -7.166 1.416 63.477 -99.200 -91.000 PHE 609 1.000 -10.921 4.839 63.628 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wmpA1 ALA 9 HA -0.01 -0.01 0.17 -0.75 4.34 3.73 1wmpA1 ALA 9 HB3 -0.01 -0.02 0.02 -0.04 1.41 1.36 1wmpA1 SER 10 H 0.00 0.14 0.11 -0.55 8.46 8.16 1wmpA1 SER 10 HA -0.00 0.10 0.43 -0.75 4.49 4.26 1wmpA1 SER 10 HB2 0.02 0.03 0.11 -0.04 3.95 4.06 1wmpA1 SER 10 HB3 0.04 0.04 0.13 -0.04 3.93 4.10 1wmpA1 PRO 11 HA -0.22 0.12 0.46 -0.51 4.44 4.30 1wmpA1 PRO 11 HB2 -0.86 0.03 0.01 -0.04 2.28 1.42 1wmpA1 PRO 11 HB3 -0.34 0.00 0.13 -0.04 2.02 1.77 1wmpA1 PRO 11 HG2 -0.15 0.03 0.08 -0.04 2.03 1.95 1wmpA1 PRO 11 HG3 -0.13 0.06 0.12 -0.04 2.03 2.04 1wmpA1 PRO 11 HD2 -0.01 0.07 0.18 -0.04 3.68 3.88 1wmpA1 PRO 11 HD3 -0.03 0.15 0.25 -0.04 3.65 3.98 1wmpA1 PHE 12 H -0.01 -0.02 -0.52 -0.55 8.34 7.24 1wmpA1 PHE 12 HA -0.19 0.24 0.77 -0.75 4.62 4.68 1wmpA1 PHE 12 HB2 -0.06 -0.04 -0.06 -0.04 3.15 2.95 1wmpA1 PHE 12 HB3 -0.21 0.01 0.05 -0.04 3.06 2.87 1wmpA1 PHE 12 HD2 -0.35 0.00 -0.04 -0.04 7.28 6.85 1wmpA1 PHE 12 HE2 -0.07 0.01 -0.03 -0.04 7.38 7.24 1wmpA1 PHE 12 HZ -0.02 -0.00 -0.05 -0.04 7.32 7.21 1wmpA1 ARG 13 H -0.02 0.32 -0.36 -0.55 8.46 7.84 1wmpA1 ARG 13 HA 0.05 0.02 0.39 -0.75 4.34 4.05 1wmpA1 ARG 13 HB2 0.02 -0.02 0.10 -0.04 1.90 1.97 1wmpA1 ARG 13 HB3 0.02 -0.03 0.13 -0.04 1.80 1.88 1wmpA1 ARG 13 HG2 -0.04 0.11 -0.02 -0.04 1.67 1.69 1wmpA1 ARG 13 HG3 -0.00 -0.01 -0.30 -0.04 1.67 1.32 1wmpA1 ARG 13 HD2 0.01 -0.06 -0.03 -0.04 3.22 3.10 1wmpA1 ARG 13 HD3 -0.00 0.07 -0.05 -0.04 3.22 3.20 1wmpA1 LEU 14 H 0.04 0.08 0.13 -0.55 8.37 8.07 1wmpA1 LEU 14 HA 0.04 0.07 0.53 -0.75 4.35 4.23 1wmpA1 LEU 14 HB2 0.03 -0.05 0.06 -0.04 1.64 1.64 1wmpA1 LEU 14 HB3 0.04 0.02 0.07 -0.04 1.64 1.72 1wmpA1 LEU 14 HG 0.04 0.05 0.08 -0.04 1.64 1.78 1wmpA1 LEU 14 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 1wmpA1 LEU 14 HD23 0.08 0.02 0.06 -0.04 0.89 1.01 1wmpA1 ALA 15 H 0.05 0.12 0.21 -0.55 8.40 8.23 1wmpA1 ALA 15 HA 0.14 0.03 0.44 -0.75 4.34 4.19 1wmpA1 ALA 15 HB3 0.19 0.02 0.11 -0.04 1.41 1.68 1wmpA1 SER 16 H 0.10 0.04 0.19 -0.55 8.46 8.24 1wmpA1 SER 16 HA 0.03 0.27 0.73 -0.75 4.49 4.76 1wmpA1 SER 16 HB2 0.01 -0.08 0.17 -0.04 3.95 4.01 1wmpA1 SER 16 HB3 0.03 0.21 0.09 -0.04 3.93 4.21 1wmpA1 ALA 17 H 0.01 0.24 0.16 -0.55 8.40 8.25 1wmpA1 ALA 17 HA -0.01 0.13 0.40 -0.75 4.34 4.10 1wmpA1 ALA 17 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 1wmpA1 GLY 18 H -0.01 0.07 -0.13 -0.55 8.43 7.82 1wmpA1 GLY 18 HA2 -0.03 0.13 0.40 -0.51 4.01 4.00 1wmpA1 GLY 18 HA3 -0.02 0.10 0.26 -0.51 4.01 3.84 1wmpA1 GLU 19 H -0.03 0.06 -0.28 -0.55 8.60 7.81 1wmpA1 GLU 19 HA -0.13 0.10 0.37 -0.75 4.29 3.87 1wmpA1 GLU 19 HB2 0.03 0.09 0.09 -0.04 2.09 2.26 1wmpA1 GLU 19 HB3 -0.23 0.03 -0.03 -0.04 1.99 1.72 1wmpA1 GLU 19 HG2 0.04 0.06 0.01 -0.04 2.34 2.41 1wmpA1 GLU 19 HG3 0.04 -0.09 0.06 -0.04 2.34 2.31 1wmpA1 ILE 20 H -0.11 0.35 -0.35 -0.55 8.25 7.60 1wmpA1 ILE 20 HA -0.31 0.02 0.39 -0.75 4.18 3.52 1wmpA1 ILE 20 HB -0.05 0.10 0.04 -0.04 1.89 1.93 1wmpA1 ILE 20 HG12 -0.04 -0.04 -0.16 -0.04 1.49 1.21 1wmpA1 ILE 20 HG13 -0.02 0.04 -0.11 -0.04 1.21 1.08 1wmpA1 ILE 20 HG23 -0.05 0.05 -0.30 -0.04 0.93 0.58 1wmpA1 ILE 20 HD13 0.02 0.02 -0.44 -0.04 0.88 0.44 1wmpA1 SER 21 H -0.08 0.44 -0.12 -0.55 8.46 8.16 1wmpA1 SER 21 HA -0.05 0.14 0.47 -0.75 4.49 4.30 1wmpA1 SER 21 HB2 -0.04 0.05 0.18 -0.04 3.95 4.10 1wmpA1 SER 21 HB3 -0.03 -0.04 0.06 -0.04 3.93 3.87 1wmpA1 GLU 22 H -0.11 0.55 -0.25 -0.55 8.60 8.24 1wmpA1 GLU 22 HA -0.06 0.02 0.43 -0.75 4.29 3.92 1wmpA1 GLU 22 HB2 -0.08 0.10 0.11 -0.04 2.09 2.18 1wmpA1 GLU 22 HB3 -0.15 0.06 0.11 -0.04 1.99 1.98 1wmpA1 GLU 22 HG2 -0.05 0.08 0.04 -0.04 2.34 2.36 1wmpA1 GLU 22 HG3 -0.06 -0.06 -0.02 -0.04 2.34 2.16 1wmpA1 VAL 23 H -0.24 0.52 -0.17 -0.55 8.24 7.80 1wmpA1 VAL 23 HA -0.13 -0.03 0.31 -0.75 4.13 3.53 1wmpA1 VAL 23 HB -0.25 0.16 0.11 -0.04 2.12 2.10 1wmpA1 VAL 23 HG13 -0.08 -0.02 -0.19 -0.04 0.97 0.63 1wmpA1 VAL 23 HG23 -0.62 0.05 -0.03 -0.04 0.95 0.31 1wmpA1 GLN 24 H -0.09 0.52 -0.29 -0.55 8.47 8.07 1wmpA1 GLN 24 HA -0.02 -0.01 0.38 -0.75 4.36 3.96 1wmpA1 GLN 24 HB2 -0.02 0.18 0.20 -0.04 2.15 2.47 1wmpA1 GLN 24 HB3 -0.03 0.16 0.20 -0.04 2.02 2.31 1wmpA1 GLN 24 HG2 0.00 -0.07 -0.23 -0.04 2.40 2.06 1wmpA1 GLN 24 HG3 0.02 0.03 0.07 -0.04 2.39 2.47 1wmpA1 GLN 24 HE21 0.05 -0.16 -0.27 -0.04 6.97 6.55 1wmpA1 GLN 24 HE22 0.07 0.64 0.09 -0.04 7.69 8.44 1wmpA1 GLY 25 H -0.04 0.52 -0.14 -0.55 8.43 8.23 1wmpA1 GLY 25 HA2 -0.01 0.00 0.41 -0.51 4.01 3.90 1wmpA1 GLY 25 HA3 -0.02 0.06 0.31 -0.51 4.01 3.84 1wmpA1 ILE 26 H -0.04 0.65 -0.13 -0.55 8.25 8.19 1wmpA1 ILE 26 HA -0.01 0.05 0.30 -0.75 4.18 3.76 1wmpA1 ILE 26 HB -0.03 0.06 0.02 -0.04 1.89 1.89 1wmpA1 ILE 26 HG12 -0.02 0.06 -0.10 -0.04 1.49 1.38 1wmpA1 ILE 26 HG13 -0.04 0.31 0.03 -0.04 1.21 1.47 1wmpA1 ILE 26 HG23 -0.00 0.01 -0.42 -0.04 0.93 0.48 1wmpA1 ILE 26 HD13 -0.03 -0.04 -0.21 -0.04 0.88 0.56 1wmpA1 LEU 27 H -0.02 0.63 -0.23 -0.55 8.37 8.21 1wmpA1 LEU 27 HA 0.01 -0.01 0.29 -0.75 4.35 3.89 1wmpA1 LEU 27 HB2 0.00 0.15 0.04 -0.04 1.64 1.79 1wmpA1 LEU 27 HB3 0.02 -0.07 -0.22 -0.04 1.64 1.33 1wmpA1 LEU 27 HG -0.01 0.21 -0.02 -0.04 1.64 1.78 1wmpA1 LEU 27 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.71 1wmpA1 LEU 27 HD23 0.02 -0.02 -0.15 -0.04 0.89 0.70 1wmpA1 ARG 28 H -0.00 0.67 -0.14 -0.55 8.46 8.44 1wmpA1 ARG 28 HA 0.01 -0.09 0.38 -0.75 4.34 3.89 1wmpA1 ARG 28 HB2 -0.00 0.11 0.21 -0.04 1.90 2.17 1wmpA1 ARG 28 HB3 0.00 -0.05 -0.03 -0.04 1.80 1.68 1wmpA1 ARG 28 HG2 0.01 0.04 0.05 -0.04 1.67 1.73 1wmpA1 ARG 28 HG3 0.01 0.10 0.08 -0.04 1.67 1.82 1wmpA1 ARG 28 HD2 0.00 -0.02 -0.10 -0.04 3.22 3.06 1wmpA1 ARG 28 HD3 -0.00 -0.06 -0.02 -0.04 3.22 3.10 1wmpA1 THR 29 H -0.00 0.74 -0.07 -0.55 8.28 8.40 1wmpA1 THR 29 HA -0.00 -0.00 0.39 -0.75 4.39 4.02 1wmpA1 THR 29 HB -0.01 0.12 0.10 -0.04 4.32 4.50 1wmpA1 THR 29 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.12 1wmpA1 ALA 30 H 0.00 0.39 -0.44 -0.55 8.40 7.81 1wmpA1 ALA 30 HA 0.00 0.06 0.55 -0.75 4.34 4.20 1wmpA1 ALA 30 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 1wmpA1 GLY 31 H 0.00 0.51 -0.58 -0.55 8.43 7.82 1wmpA1 GLY 31 HA2 0.00 0.04 0.28 -0.51 4.01 3.83 1wmpA1 GLY 31 HA3 0.00 0.04 0.42 -0.51 4.01 3.96 1wmpA1 LEU 32 H 0.01 0.57 -0.18 -0.55 8.37 8.22 1wmpA1 LEU 32 HA 0.01 0.14 0.62 -0.75 4.35 4.37 1wmpA1 LEU 32 HB2 0.02 0.01 -0.05 -0.04 1.64 1.58 1wmpA1 LEU 32 HB3 0.03 -0.06 0.02 -0.04 1.64 1.58 1wmpA1 LEU 32 HG 0.01 0.12 -0.25 -0.04 1.64 1.48 1wmpA1 LEU 32 HD13 0.02 -0.03 -0.09 -0.04 0.93 0.80 1wmpA1 LEU 32 HD23 0.02 0.00 -0.12 -0.04 0.89 0.75 1wmpA1 LEU 33 H 0.02 0.17 -0.36 -0.55 8.37 7.64 1wmpA1 LEU 33 HA 0.03 0.21 0.84 -0.75 4.35 4.68 1wmpA1 LEU 33 HB2 0.03 -0.11 -0.34 -0.04 1.64 1.17 1wmpA1 LEU 33 HB3 0.03 -0.02 0.06 -0.04 1.64 1.67 1wmpA1 LEU 33 HG 0.08 0.07 -0.04 -0.04 1.64 1.70 1wmpA1 LEU 33 HD13 0.05 -0.01 -0.17 -0.04 0.93 0.76 1wmpA1 LEU 33 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 1wmpA1 GLY 34 H 0.02 0.15 -0.29 -0.55 8.43 7.76 1wmpA1 GLY 34 HA2 0.02 0.14 0.40 -0.51 4.01 4.05 1wmpA1 GLY 34 HA3 0.01 0.00 0.28 -0.51 4.01 3.79 1wmpA1 PRO 35 HA 0.04 0.13 0.41 -0.51 4.44 4.51 1wmpA1 PRO 35 HB2 0.01 -0.01 0.03 -0.04 2.28 2.27 1wmpA1 PRO 35 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 1wmpA1 PRO 35 HG2 0.00 0.03 0.09 -0.04 2.03 2.11 1wmpA1 PRO 35 HG3 0.00 0.07 0.11 -0.04 2.03 2.17 1wmpA1 PRO 35 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 1wmpA1 PRO 35 HD3 0.01 0.15 0.23 -0.04 3.65 4.00 1wmpA1 GLU 36 H 0.01 0.03 -0.32 -0.55 8.60 7.78 1wmpA1 GLU 36 HA 0.02 0.17 0.60 -0.75 4.29 4.33 1wmpA1 GLU 36 HB2 -0.03 -0.12 0.07 -0.04 2.09 1.97 1wmpA1 GLU 36 HB3 -0.01 0.02 0.02 -0.04 1.99 1.98 1wmpA1 GLU 36 HG2 -0.03 0.09 -0.38 -0.04 2.34 1.98 1wmpA1 GLU 36 HG3 -0.03 -0.05 -0.07 -0.04 2.34 2.15 1wmpA1 LYS 37 H 0.04 0.45 -0.36 -0.55 8.42 8.00 1wmpA1 LYS 37 HA -0.03 0.23 0.84 -0.75 4.32 4.61 1wmpA1 LYS 37 HB2 0.04 0.08 -0.04 -0.04 1.87 1.92 1wmpA1 LYS 37 HB3 0.02 0.03 0.05 -0.04 1.79 1.85 1wmpA1 LYS 37 HG2 0.01 -0.20 -0.07 -0.04 1.46 1.16 1wmpA1 LYS 37 HG3 0.01 0.09 -0.10 -0.04 1.46 1.43 1wmpA1 LYS 37 HD2 -0.01 0.09 -0.12 -0.04 1.69 1.61 1wmpA1 LYS 37 HD3 -0.04 -0.09 -0.22 -0.04 1.68 1.29 1wmpA1 LYS 37 HE2 -0.01 -0.11 -0.09 -0.04 2.99 2.73 1wmpA1 LYS 37 HE3 -0.00 0.08 -0.07 -0.04 2.99 2.95 1wmpA1 ARG 38 H 0.01 0.62 0.41 -0.55 8.46 8.96 1wmpA1 ARG 38 HA -0.09 0.34 0.88 -0.75 4.34 4.73 1wmpA1 ARG 38 HB2 0.09 -0.13 -0.00 -0.04 1.90 1.82 1wmpA1 ARG 38 HB3 -0.09 -0.03 0.02 -0.04 1.80 1.65 1wmpA1 ARG 38 HG2 -0.00 0.04 -0.57 -0.04 1.67 1.10 1wmpA1 ARG 38 HG3 0.01 -0.11 -0.11 -0.04 1.67 1.42 1wmpA1 ARG 38 HD2 -0.51 -0.16 0.01 -0.04 3.22 2.52 1wmpA1 ARG 38 HD3 -0.26 0.30 0.09 -0.04 3.22 3.30 1wmpA1 ILE 39 H -0.09 0.66 0.25 -0.55 8.25 8.52 1wmpA1 ILE 39 HA 0.06 0.20 0.90 -0.75 4.18 4.58 1wmpA1 ILE 39 HB -0.03 0.04 0.07 -0.04 1.89 1.93 1wmpA1 ILE 39 HG12 0.03 0.03 -0.13 -0.04 1.49 1.37 1wmpA1 ILE 39 HG13 0.01 0.05 -0.20 -0.04 1.21 1.03 1wmpA1 ILE 39 HG23 -0.01 -0.01 -0.24 -0.04 0.93 0.62 1wmpA1 ILE 39 HD13 -0.00 -0.03 -0.16 -0.04 0.88 0.65 1wmpA1 ALA 40 H 0.15 0.62 0.38 -0.55 8.40 9.00 1wmpA1 ALA 40 HA 0.05 0.08 0.57 -0.75 4.34 4.28 1wmpA1 ALA 40 HB3 0.14 0.01 0.02 -0.04 1.41 1.54 1wmpA1 TYR 41 H 0.15 0.24 0.06 -0.55 8.29 8.18 1wmpA1 TYR 41 HA -0.03 0.10 0.45 -0.75 4.56 4.34 1wmpA1 TYR 41 HB2 0.04 0.23 0.02 -0.04 3.06 3.30 1wmpA1 TYR 41 HB3 -0.11 -0.09 -0.04 -0.04 2.98 2.69 1wmpA1 TYR 41 HD2 -0.57 -0.01 -0.14 -0.04 7.15 6.39 1wmpA1 TYR 41 HE2 -0.23 -0.12 -0.08 -0.04 6.85 6.37 1wmpA1 LEU 42 H -0.73 0.25 0.15 -0.55 8.37 7.49 1wmpA1 LEU 42 HA -0.39 0.34 0.93 -0.75 4.35 4.48 1wmpA1 LEU 42 HB2 -0.12 0.05 -0.13 -0.04 1.64 1.39 1wmpA1 LEU 42 HB3 -0.16 -0.07 0.09 -0.04 1.64 1.45 1wmpA1 LEU 42 HG 0.01 0.06 -0.03 -0.04 1.64 1.64 1wmpA1 LEU 42 HD13 -0.08 -0.00 -0.08 -0.04 0.93 0.73 1wmpA1 LEU 42 HD23 0.05 -0.02 -0.30 -0.04 0.89 0.58 1wmpA1 GLY 43 H -0.29 0.65 0.36 -0.55 8.43 8.60 1wmpA1 GLY 43 HA2 -0.18 0.10 0.79 -0.51 4.01 4.21 1wmpA1 GLY 43 HA3 -0.24 0.02 0.37 -0.51 4.01 3.65 1wmpA1 VAL 44 H -0.27 0.14 0.23 -0.55 8.24 7.80 1wmpA1 VAL 44 HA -1.06 0.11 0.78 -0.75 4.13 3.21 1wmpA1 VAL 44 HB -0.91 -0.10 0.12 -0.04 2.12 1.19 1wmpA1 VAL 44 HG13 -0.19 0.01 0.06 -0.04 0.97 0.81 1wmpA1 VAL 44 HG23 -0.48 0.08 -0.02 -0.04 0.95 0.50 1wmpA1 LEU 45 H -0.30 0.66 0.38 -0.55 8.37 8.56 1wmpA1 LEU 45 HA -0.08 0.03 0.64 -0.75 4.35 4.19 1wmpA1 LEU 45 HB2 -0.10 -0.01 0.09 -0.04 1.64 1.58 1wmpA1 LEU 45 HB3 -0.06 0.10 -0.02 -0.04 1.64 1.62 1wmpA1 LEU 45 HG -0.06 -0.06 -0.18 -0.04 1.64 1.31 1wmpA1 LEU 45 HD13 -0.00 -0.02 -0.16 -0.04 0.93 0.71 1wmpA1 LEU 45 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 1wmpA1 ASP 46 H -0.03 0.05 0.12 -0.55 8.40 7.99 1wmpA1 ASP 46 HA -0.10 0.14 0.46 -0.75 4.63 4.38 1wmpA1 ASP 46 HB2 0.05 -0.05 0.01 -0.04 2.71 2.68 1wmpA1 ASP 46 HB3 0.10 0.09 0.03 -0.04 2.70 2.88 1wmpA1 PRO 47 HA -0.10 0.01 0.43 -0.51 4.44 4.27 1wmpA1 PRO 47 HB2 -0.06 -0.01 -0.03 -0.04 2.28 2.14 1wmpA1 PRO 47 HB3 -0.15 0.02 0.05 -0.04 2.02 1.91 1wmpA1 PRO 47 HG2 -0.89 -0.03 -0.01 -0.04 2.03 1.07 1wmpA1 PRO 47 HG3 -0.41 0.08 0.05 -0.04 2.03 1.72 1wmpA1 PRO 47 HD2 -0.03 0.04 0.14 -0.04 3.68 3.80 1wmpA1 PRO 47 HD3 -0.31 0.21 0.19 -0.04 3.65 3.70 1wmpA1 ALA 48 H -0.04 0.07 0.11 -0.55 8.40 8.00 1wmpA1 ALA 48 HA 0.01 0.08 0.47 -0.75 4.34 4.16 1wmpA1 ALA 48 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 1wmpA1 ARG 49 H -0.01 0.07 0.09 -0.55 8.46 8.05 1wmpA1 ARG 49 HA -0.12 0.03 0.38 -0.75 4.34 3.89 1wmpA1 ARG 49 HB2 -0.06 -0.02 0.15 -0.04 1.90 1.93 1wmpA1 ARG 49 HB3 -0.17 0.00 -0.01 -0.04 1.80 1.58 1wmpA1 ARG 49 HG2 -0.31 0.00 0.01 -0.04 1.67 1.33 1wmpA1 ARG 49 HG3 -0.34 0.01 -0.01 -0.04 1.67 1.29 1wmpA1 ARG 49 HD2 -0.66 -0.03 -0.01 -0.04 3.22 2.48 1wmpA1 ARG 49 HD3 -0.46 0.04 -0.04 -0.04 3.22 2.71 1wmpA1 GLY 50 H -0.02 0.10 0.09 -0.55 8.43 8.05 1wmpA1 GLY 50 HA2 -0.00 -0.05 0.36 -0.51 4.01 3.81 1wmpA1 GLY 50 HA3 -0.01 0.23 0.89 -0.51 4.01 4.61 1wmpA1 ALA 51 H 0.03 0.15 0.13 -0.55 8.40 8.15 1wmpA1 ALA 51 HA 0.01 0.17 0.36 -0.75 4.34 4.13 1wmpA1 ALA 51 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 1wmpA1 GLY 52 H 0.00 -0.03 -0.57 -0.55 8.43 7.29 1wmpA1 GLY 52 HA2 0.00 0.04 0.30 -0.51 4.01 3.84 1wmpA1 GLY 52 HA3 0.00 0.01 0.20 -0.51 4.01 3.71 1wmpA1 SER 53 H -0.01 0.31 -0.43 -0.55 8.46 7.78 1wmpA1 SER 53 HA -0.01 0.02 0.43 -0.75 4.49 4.18 1wmpA1 SER 53 HB2 -0.02 0.04 0.02 -0.04 3.95 3.94 1wmpA1 SER 53 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.86 1wmpA1 GLU 54 H -0.01 0.29 0.26 -0.55 8.60 8.59 1wmpA1 GLU 54 HA -0.01 -0.00 0.31 -0.75 4.29 3.83 1wmpA1 GLU 54 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 1wmpA1 GLU 54 HB3 -0.01 -0.06 0.05 -0.04 1.99 1.93 1wmpA1 GLU 54 HG2 -0.00 0.15 0.18 -0.04 2.34 2.62 1wmpA1 GLU 54 HG3 -0.00 -0.07 0.06 -0.04 2.34 2.29 1wmpA1 ALA 55 H -0.02 0.04 0.12 -0.55 8.40 7.99 1wmpA1 ALA 55 HA -0.03 -0.04 0.41 -0.75 4.34 3.92 1wmpA1 ALA 55 HB3 -0.02 0.05 0.01 -0.04 1.41 1.41 1wmpA1 GLU 56 H -0.05 0.05 0.10 -0.55 8.60 8.16 1wmpA1 GLU 56 HA -0.06 0.14 0.45 -0.75 4.29 4.08 1wmpA1 GLU 56 HB2 -0.12 0.03 0.01 -0.04 2.09 1.97 1wmpA1 GLU 56 HB3 -0.11 -0.00 0.11 -0.04 1.99 1.94 1wmpA1 GLU 56 HG2 -0.09 -0.08 -0.26 -0.04 2.34 1.87 1wmpA1 GLU 56 HG3 -0.17 0.05 0.01 -0.04 2.34 2.19 1wmpA1 ASP 57 H -0.04 0.18 0.13 -0.55 8.40 8.12 1wmpA1 ASP 57 HA -0.01 0.07 0.65 -0.75 4.63 4.58 1wmpA1 ASP 57 HB2 -0.01 0.10 0.07 -0.04 2.71 2.83 1wmpA1 ASP 57 HB3 -0.02 -0.00 0.17 -0.04 2.70 2.81 1wmpA1 ARG 58 H -0.00 0.20 0.12 -0.55 8.46 8.23 1wmpA1 ARG 58 HA -0.05 0.14 0.43 -0.75 4.34 4.11 1wmpA1 ARG 58 HB2 0.07 -0.13 0.17 -0.04 1.90 1.97 1wmpA1 ARG 58 HB3 0.16 -0.00 0.00 -0.04 1.80 1.92 1wmpA1 ARG 58 HG2 -0.02 0.08 0.02 -0.04 1.67 1.72 1wmpA1 ARG 58 HG3 0.03 -0.02 0.00 -0.04 1.67 1.64 1wmpA1 ARG 58 HD2 -0.09 0.04 0.02 -0.04 3.22 3.15 1wmpA1 ARG 58 HD3 -0.08 0.08 -0.03 -0.04 3.22 3.15 1wmpA1 ARG 59 H -0.07 0.29 0.36 -0.55 8.46 8.49 1wmpA1 ARG 59 HA 0.12 0.25 1.25 -0.75 4.34 5.21 1wmpA1 ARG 59 HB2 -0.03 0.01 0.13 -0.04 1.90 1.97 1wmpA1 ARG 59 HB3 0.02 -0.00 0.03 -0.04 1.80 1.81 1wmpA1 ARG 59 HG2 0.03 -0.09 -0.16 -0.04 1.67 1.40 1wmpA1 ARG 59 HG3 -0.00 0.28 -0.22 -0.04 1.67 1.69 1wmpA1 ARG 59 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.18 1wmpA1 ARG 59 HD3 0.01 -0.04 -0.08 -0.04 3.22 3.07 1wmpA1 PHE 60 H 0.24 0.64 0.46 -0.55 8.34 9.12 1wmpA1 PHE 60 HA -0.04 0.20 1.15 -0.75 4.62 5.17 1wmpA1 PHE 60 HB2 -0.03 -0.04 0.07 -0.04 3.15 3.11 1wmpA1 PHE 60 HB3 -0.07 0.05 -0.06 -0.04 3.06 2.95 1wmpA1 PHE 60 HD2 -0.06 -0.04 -0.33 -0.04 7.28 6.80 1wmpA1 PHE 60 HE2 -0.04 -0.01 -0.14 -0.04 7.38 7.15 1wmpA1 PHE 60 HZ -0.03 -0.08 -0.06 -0.04 7.32 7.11 1wmpA1 ARG 61 H -0.00 0.81 0.41 -0.55 8.46 9.13 1wmpA1 ARG 61 HA 0.07 0.17 0.94 -0.75 4.34 4.76 1wmpA1 ARG 61 HB2 0.03 -0.02 -0.01 -0.04 1.90 1.85 1wmpA1 ARG 61 HB3 0.08 -0.03 0.09 -0.04 1.80 1.90 1wmpA1 ARG 61 HG2 0.01 0.03 -0.19 -0.04 1.67 1.47 1wmpA1 ARG 61 HG3 0.09 -0.01 -0.06 -0.04 1.67 1.65 1wmpA1 ARG 61 HD2 0.03 0.00 -0.08 -0.04 3.22 3.14 1wmpA1 ARG 61 HD3 -0.02 -0.02 -0.11 -0.04 3.22 3.02 1wmpA1 VAL 62 H 0.09 0.57 0.35 -0.55 8.24 8.71 1wmpA1 VAL 62 HA -0.05 0.29 1.15 -0.75 4.13 4.77 1wmpA1 VAL 62 HB 0.08 -0.04 0.07 -0.04 2.12 2.19 1wmpA1 VAL 62 HG13 0.04 0.02 -0.10 -0.04 0.97 0.89 1wmpA1 VAL 62 HG23 0.03 -0.01 -0.28 -0.04 0.95 0.65 1wmpA1 PHE 63 H 0.17 0.61 0.35 -0.55 8.34 8.92 1wmpA1 PHE 63 HA 0.16 0.29 1.09 -0.75 4.62 5.40 1wmpA1 PHE 63 HB2 0.22 -0.11 0.18 -0.04 3.15 3.41 1wmpA1 PHE 63 HB3 0.19 0.03 0.03 -0.04 3.06 3.26 1wmpA1 PHE 63 HD2 0.17 0.09 -0.08 -0.04 7.28 7.41 1wmpA1 PHE 63 HE2 -0.14 0.05 -0.06 -0.04 7.38 7.18 1wmpA1 PHE 63 HZ -0.38 -0.04 -0.08 -0.04 7.32 6.78 1wmpA1 ILE 64 H 0.20 0.79 0.38 -0.55 8.25 9.06 1wmpA1 ILE 64 HA 0.12 0.24 1.14 -0.75 4.18 4.93 1wmpA1 ILE 64 HB 0.07 -0.09 0.20 -0.04 1.89 2.03 1wmpA1 ILE 64 HG12 0.07 0.01 -0.16 -0.04 1.49 1.37 1wmpA1 ILE 64 HG13 0.11 -0.07 -0.23 -0.04 1.21 0.98 1wmpA1 ILE 64 HG23 0.04 0.05 -0.08 -0.04 0.93 0.90 1wmpA1 ILE 64 HD13 0.05 0.04 -0.10 -0.04 0.88 0.83 1wmpA1 HIS 65 H 0.15 0.86 0.48 -0.55 8.41 9.36 1wmpA1 HIS 65 HA -0.01 0.10 0.83 -0.75 4.63 4.79 1wmpA1 HIS 65 HB2 0.00 0.01 0.03 -0.04 3.26 3.26 1wmpA1 HIS 65 HB3 -0.01 0.01 0.07 -0.04 3.20 3.22 1wmpA1 HIS 65 HD2 -0.04 -0.03 -0.16 -0.04 6.97 6.69 1wmpA1 HIS 65 HE1 -0.05 0.00 -0.03 -0.04 7.75 7.63 1wmpA1 ASP 66 H -0.61 0.23 0.11 -0.55 8.40 7.58 1wmpA1 ASP 66 HA -0.22 0.34 0.95 -0.75 4.63 4.95 1wmpA1 ASP 66 HB2 -0.11 0.11 -0.17 -0.04 2.71 2.49 1wmpA1 ASP 66 HB3 -0.17 0.35 0.12 -0.04 2.70 2.96 1wmpA1 VAL 67 H -0.20 0.72 0.21 -0.55 8.24 8.42 1wmpA1 VAL 67 HA -0.13 0.02 0.39 -0.75 4.13 3.65 1wmpA1 VAL 67 HB 0.00 0.03 0.15 -0.04 2.12 2.27 1wmpA1 VAL 67 HG13 0.03 0.01 -0.02 -0.04 0.97 0.95 1wmpA1 VAL 67 HG23 -0.01 0.11 0.02 -0.04 0.95 1.02 1wmpA1 SER 68 H -0.12 -0.00 -0.65 -0.55 8.46 7.14 1wmpA1 SER 68 HA -0.03 0.24 0.69 -0.75 4.49 4.63 1wmpA1 SER 68 HB2 -0.03 0.01 0.02 -0.04 3.95 3.91 1wmpA1 SER 68 HB3 -0.05 -0.07 0.01 -0.04 3.93 3.78 1wmpA1 GLY 69 H -0.12 0.56 -0.10 -0.55 8.43 8.23 1wmpA1 GLY 69 HA2 -0.04 -0.01 0.31 -0.51 4.01 3.76 1wmpA1 GLY 69 HA3 -0.03 0.15 0.72 -0.51 4.01 4.34 1wmpA1 ALA 70 H -0.07 -0.07 -0.29 -0.55 8.40 7.43 1wmpA1 ALA 70 HA -0.04 0.03 0.41 -0.75 4.34 3.98 1wmpA1 ALA 70 HB3 -0.04 -0.00 0.02 -0.04 1.41 1.34 1wmpA1 ARG 71 H -0.04 0.02 0.19 -0.55 8.46 8.08 1wmpA1 ARG 71 HA -0.05 0.05 0.47 -0.75 4.34 4.06 1wmpA1 ARG 71 HB2 -0.04 -0.11 0.18 -0.04 1.90 1.90 1wmpA1 ARG 71 HB3 -0.05 0.14 0.11 -0.04 1.80 1.96 1wmpA1 ARG 71 HG2 -0.06 0.03 0.22 -0.04 1.67 1.82 1wmpA1 ARG 71 HG3 -0.04 -0.06 0.15 -0.04 1.67 1.68 1wmpA1 ARG 71 HD2 -0.03 -0.05 0.01 -0.04 3.22 3.10 1wmpA1 ARG 71 HD3 -0.05 0.05 -0.17 -0.04 3.22 3.01 1wmpA1 PRO 72 HA -0.02 0.18 0.65 -0.51 4.44 4.74 1wmpA1 PRO 72 HB2 -0.04 0.04 0.14 -0.04 2.28 2.39 1wmpA1 PRO 72 HB3 0.05 -0.11 0.25 -0.04 2.02 2.18 1wmpA1 PRO 72 HG2 -0.17 -0.07 0.00 -0.04 2.03 1.75 1wmpA1 PRO 72 HG3 -0.13 -0.01 0.06 -0.04 2.03 1.91 1wmpA1 PRO 72 HD2 -0.08 0.18 0.34 -0.04 3.68 4.07 1wmpA1 PRO 72 HD3 -0.04 0.14 0.23 -0.04 3.65 3.94 1wmpA1 GLN 73 H 0.03 0.54 0.43 -0.55 8.47 8.93 1wmpA1 GLN 73 HA -0.00 0.22 1.04 -0.75 4.36 4.86 1wmpA1 GLN 73 HB2 0.05 -0.04 0.02 -0.04 2.15 2.14 1wmpA1 GLN 73 HB3 0.05 -0.03 -0.10 -0.04 2.02 1.91 1wmpA1 GLN 73 HG2 0.00 -0.04 -0.22 -0.04 2.40 2.11 1wmpA1 GLN 73 HG3 -0.00 0.08 -0.51 -0.04 2.39 1.92 1wmpA1 GLN 73 HE21 0.01 0.02 -0.12 -0.04 6.97 6.85 1wmpA1 GLN 73 HE22 0.01 -0.03 -0.26 -0.04 7.69 7.38 1wmpA1 GLU 74 H 0.07 0.64 0.31 -0.55 8.60 9.08 1wmpA1 GLU 74 HA 0.37 0.32 1.09 -0.75 4.29 5.33 1wmpA1 GLU 74 HB2 0.23 -0.00 0.00 -0.04 2.09 2.28 1wmpA1 GLU 74 HB3 0.17 -0.07 0.17 -0.04 1.99 2.21 1wmpA1 GLU 74 HG2 0.29 0.00 -0.20 -0.04 2.34 2.39 1wmpA1 GLU 74 HG3 0.75 0.03 -0.04 -0.04 2.34 3.03 1wmpA1 VAL 75 H 0.19 0.74 0.35 -0.55 8.24 8.97 1wmpA1 VAL 75 HA 0.09 0.28 1.25 -0.75 4.13 4.99 1wmpA1 VAL 75 HB 0.08 -0.04 0.05 -0.04 2.12 2.17 1wmpA1 VAL 75 HG13 0.05 0.03 -0.14 -0.04 0.97 0.86 1wmpA1 VAL 75 HG23 0.07 -0.02 -0.20 -0.04 0.95 0.76 1wmpA1 THR 76 H 0.06 0.57 0.37 -0.55 8.28 8.73 1wmpA1 THR 76 HA 0.07 0.38 1.17 -0.75 4.39 5.27 1wmpA1 THR 76 HB 0.05 -0.10 0.17 -0.04 4.32 4.39 1wmpA1 THR 76 HG23 0.04 0.00 -0.11 -0.04 1.22 1.11 1wmpA1 VAL 77 H 0.09 0.62 0.41 -0.55 8.24 8.81 1wmpA1 VAL 77 HA 0.04 0.04 1.26 -0.75 4.13 4.71 1wmpA1 VAL 77 HB 0.01 0.13 -0.03 -0.04 2.12 2.18 1wmpA1 VAL 77 HG13 0.03 0.01 -0.28 -0.04 0.97 0.69 1wmpA1 VAL 77 HG23 0.04 -0.01 -0.07 -0.04 0.95 0.87 1wmpA1 SER 78 H 0.03 0.68 0.29 -0.55 8.46 8.91 1wmpA1 SER 78 HA 0.06 0.29 0.96 -0.75 4.49 5.05 1wmpA1 SER 78 HB2 0.02 0.09 0.01 -0.04 3.95 4.03 1wmpA1 SER 78 HB3 0.02 -0.00 0.17 -0.04 3.93 4.07 1wmpA1 VAL 79 H 0.11 0.63 0.27 -0.55 8.24 8.70 1wmpA1 VAL 79 HA -0.02 0.10 0.47 -0.75 4.13 3.92 1wmpA1 VAL 79 HB 0.11 0.06 0.07 -0.04 2.12 2.32 1wmpA1 VAL 79 HG13 -0.04 -0.01 -0.04 -0.04 0.97 0.84 1wmpA1 VAL 79 HG23 -0.25 -0.00 -0.06 -0.04 0.95 0.59 1wmpA1 THR 80 H 0.03 0.15 -0.12 -0.55 8.28 7.79 1wmpA1 THR 80 HA 0.01 0.12 0.44 -0.75 4.39 4.21 1wmpA1 THR 80 HB 0.01 -0.06 0.07 -0.04 4.32 4.30 1wmpA1 THR 80 HG23 -0.00 0.03 -0.09 -0.04 1.22 1.13 1wmpA1 ASN 81 H 0.01 -0.01 -0.19 -0.55 8.53 7.79 1wmpA1 ASN 81 HA -0.00 0.22 0.71 -0.75 4.76 4.94 1wmpA1 ASN 81 HB2 0.00 -0.06 -0.03 -0.04 2.88 2.76 1wmpA1 ASN 81 HB3 0.00 0.05 0.04 -0.04 2.79 2.83 1wmpA1 ASN 81 HD21 0.00 0.04 -0.05 -0.04 7.03 6.98 1wmpA1 ASN 81 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.65 1wmpA1 GLY 82 H -0.00 0.17 -0.29 -0.55 8.43 7.76 1wmpA1 GLY 82 HA2 -0.01 0.00 0.28 -0.51 4.01 3.77 1wmpA1 GLY 82 HA3 -0.01 0.06 0.39 -0.51 4.01 3.95 1wmpA1 THR 83 H 0.00 0.18 0.05 -0.55 8.28 7.97 1wmpA1 THR 83 HA 0.00 0.28 0.91 -0.75 4.39 4.84 1wmpA1 THR 83 HB 0.01 0.03 -0.00 -0.04 4.32 4.31 1wmpA1 THR 83 HG23 0.00 0.05 -0.34 -0.04 1.22 0.88 1wmpA1 VAL 84 H 0.01 0.25 0.09 -0.55 8.24 8.03 1wmpA1 VAL 84 HA 0.02 0.09 0.80 -0.75 4.13 4.29 1wmpA1 VAL 84 HB 0.01 0.02 0.12 -0.04 2.12 2.23 1wmpA1 VAL 84 HG13 0.03 0.00 -0.25 -0.04 0.97 0.71 1wmpA1 VAL 84 HG23 0.01 0.01 -0.12 -0.04 0.95 0.81 1wmpA1 ILE 85 H 0.03 0.32 0.32 -0.55 8.25 8.37 1wmpA1 ILE 85 HA 0.02 0.04 0.42 -0.75 4.18 3.90 1wmpA1 ILE 85 HB 0.03 0.01 0.03 -0.04 1.89 1.92 1wmpA1 ILE 85 HG12 0.03 -0.08 -0.15 -0.04 1.49 1.25 1wmpA1 ILE 85 HG13 0.02 0.01 -0.17 -0.04 1.21 1.03 1wmpA1 ILE 85 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 1wmpA1 ILE 85 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 1wmpA1 SER 86 H 0.03 0.41 0.21 -0.55 8.46 8.57 1wmpA1 SER 86 HA 0.02 0.16 0.49 -0.75 4.49 4.41 1wmpA1 SER 86 HB2 0.03 -0.01 0.06 -0.04 3.95 3.98 1wmpA1 SER 86 HB3 0.03 0.13 -0.15 -0.04 3.93 3.89 1wmpA1 ALA 87 H 0.03 0.25 0.08 -0.55 8.40 8.21 1wmpA1 ALA 87 HA 0.06 0.24 0.84 -0.75 4.34 4.72 1wmpA1 ALA 87 HB3 0.03 0.02 -0.05 -0.04 1.41 1.37 1wmpA1 VAL 88 H 0.06 0.65 0.30 -0.55 8.24 8.70 1wmpA1 VAL 88 HA 0.02 0.17 1.03 -0.75 4.13 4.59 1wmpA1 VAL 88 HB 0.05 -0.03 0.11 -0.04 2.12 2.21 1wmpA1 VAL 88 HG13 0.01 0.05 -0.07 -0.04 0.97 0.92 1wmpA1 VAL 88 HG23 0.04 -0.01 -0.07 -0.04 0.95 0.87 1wmpA1 GLU 89 H -0.00 0.13 0.18 -0.55 8.60 8.36 1wmpA1 GLU 89 HA -0.02 0.21 0.62 -0.75 4.29 4.34 1wmpA1 GLU 89 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.14 1wmpA1 GLU 89 HB3 -0.02 -0.06 0.11 -0.04 1.99 1.98 1wmpA1 GLU 89 HG2 -0.04 0.05 -0.11 -0.04 2.34 2.20 1wmpA1 GLU 89 HG3 -0.03 0.12 0.01 -0.04 2.34 2.40 1wmpA1 LEU 90 H -0.07 0.91 0.29 -0.55 8.37 8.95 1wmpA1 LEU 90 HA -0.13 0.10 0.77 -0.75 4.35 4.34 1wmpA1 LEU 90 HB2 -0.21 0.03 -0.08 -0.04 1.64 1.33 1wmpA1 LEU 90 HB3 -0.40 -0.01 -0.17 -0.04 1.64 1.03 1wmpA1 LEU 90 HG -0.11 0.01 -0.23 -0.04 1.64 1.27 1wmpA1 LEU 90 HD13 -0.46 0.01 -0.27 -0.04 0.93 0.17 1wmpA1 LEU 90 HD23 -0.24 0.01 -0.16 -0.04 0.89 0.46 1wmpA1 ASP 91 H -0.13 0.20 0.07 -0.55 8.40 8.00 1wmpA1 ASP 91 HA -0.08 0.19 0.84 -0.75 4.63 4.81 1wmpA1 ASP 91 HB2 -0.06 0.09 0.05 -0.04 2.71 2.75 1wmpA1 ASP 91 HB3 -0.07 -0.02 0.24 -0.04 2.70 2.81 1wmpA1 THR 92 H -0.13 0.33 -0.04 -0.55 8.28 7.90 1wmpA1 THR 92 HA -0.21 0.29 0.20 -0.75 4.39 3.92 1wmpA1 THR 92 HB -0.11 0.00 -0.29 -0.04 4.32 3.88 1wmpA1 THR 92 HG23 -0.17 0.05 0.01 -0.04 1.22 1.07 1wmpA1 ALA 93 H -0.07 0.08 -0.23 -0.55 8.40 7.63 1wmpA1 ALA 93 HA -0.05 0.12 0.40 -0.75 4.34 4.05 1wmpA1 ALA 93 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 1wmpA1 ALA 94 H -0.08 0.27 -0.43 -0.55 8.40 7.62 1wmpA1 ALA 94 HA -0.08 0.19 0.87 -0.75 4.34 4.56 1wmpA1 ALA 94 HB3 -0.04 -0.01 0.07 -0.04 1.41 1.40 1wmpA1 THR 95 H -0.08 0.46 0.17 -0.55 8.28 8.28 1wmpA1 THR 95 HA 0.12 0.16 0.80 -0.75 4.39 4.72 1wmpA1 THR 95 HB 0.12 -0.05 0.12 -0.04 4.32 4.47 1wmpA1 THR 95 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.14 1wmpA1 GLY 96 H -0.07 0.30 -0.22 -0.55 8.43 7.89 1wmpA1 GLY 96 HA2 -0.06 0.04 0.22 -0.51 4.01 3.70 1wmpA1 GLY 96 HA3 0.07 0.37 0.67 -0.51 4.01 4.61 1wmpA1 GLU 97 H -0.07 0.53 0.06 -0.55 8.60 8.58 1wmpA1 GLU 97 HA -0.14 -0.03 0.49 -0.75 4.29 3.86 1wmpA1 GLU 97 HB2 -0.08 0.04 -0.10 -0.04 2.09 1.91 1wmpA1 GLU 97 HB3 -0.10 0.03 -0.00 -0.04 1.99 1.88 1wmpA1 GLU 97 HG2 -0.07 0.06 -0.12 -0.04 2.34 2.16 1wmpA1 GLU 97 HG3 -0.06 -0.05 -0.08 -0.04 2.34 2.11 1wmpA1 LEU 98 H -0.12 0.02 0.10 -0.55 8.37 7.82 1wmpA1 LEU 98 HA 0.06 0.14 0.51 -0.75 4.35 4.31 1wmpA1 LEU 98 HB2 -0.11 -0.02 0.03 -0.04 1.64 1.50 1wmpA1 LEU 98 HB3 0.06 0.05 0.07 -0.04 1.64 1.78 1wmpA1 LEU 98 HG -0.09 -0.05 0.03 -0.04 1.64 1.48 1wmpA1 LEU 98 HD13 0.10 -0.02 -0.19 -0.04 0.93 0.78 1wmpA1 LEU 98 HD23 -0.37 0.01 -0.17 -0.04 0.89 0.31 1wmpA1 PRO 99 HA -0.04 -0.01 0.54 -0.51 4.44 4.42 1wmpA1 PRO 99 HB2 0.08 0.10 0.03 -0.04 2.28 2.45 1wmpA1 PRO 99 HB3 0.06 0.10 0.02 -0.04 2.02 2.16 1wmpA1 PRO 99 HG2 0.17 -0.02 0.06 -0.04 2.03 2.20 1wmpA1 PRO 99 HG3 0.03 0.18 0.19 -0.04 2.03 2.39 1wmpA1 PRO 99 HD2 0.25 0.00 0.11 -0.04 3.68 4.00 1wmpA1 PRO 99 HD3 0.17 0.11 0.21 -0.04 3.65 4.10 1wmpA1 VAL 100 H -0.12 0.47 0.33 -0.55 8.24 8.38 1wmpA1 VAL 100 HA -0.27 0.00 0.52 -0.75 4.13 3.63 1wmpA1 VAL 100 HB -0.29 0.04 0.08 -0.04 2.12 1.91 1wmpA1 VAL 100 HG13 -0.99 0.03 -0.09 -0.04 0.97 -0.12 1wmpA1 VAL 100 HG23 -0.25 -0.01 0.05 -0.04 0.95 0.70 1wmpA1 LEU 101 H -0.28 0.06 0.19 -0.55 8.37 7.79 1wmpA1 LEU 101 HA -0.04 0.25 0.67 -0.75 4.35 4.47 1wmpA1 LEU 101 HB2 -0.12 -0.12 0.11 -0.04 1.64 1.47 1wmpA1 LEU 101 HB3 -0.06 -0.09 0.10 -0.04 1.64 1.55 1wmpA1 LEU 101 HG -0.19 0.08 0.02 -0.04 1.64 1.51 1wmpA1 LEU 101 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.88 1wmpA1 LEU 101 HD23 -0.04 0.03 -0.13 -0.04 0.89 0.71 1wmpA1 GLU 102 H 0.09 0.24 0.22 -0.55 8.60 8.60 1wmpA1 GLU 102 HA 0.55 0.14 0.43 -0.75 4.29 4.65 1wmpA1 GLU 102 HB2 0.29 0.11 0.19 -0.04 2.09 2.64 1wmpA1 GLU 102 HB3 0.18 -0.05 0.10 -0.04 1.99 2.19 1wmpA1 GLU 102 HG2 0.31 -0.05 0.05 -0.04 2.34 2.61 1wmpA1 GLU 102 HG3 0.52 0.06 0.10 -0.04 2.34 2.98 1wmpA1 GLU 103 H 0.03 0.08 -0.16 -0.55 8.60 8.00 1wmpA1 GLU 103 HA 0.10 0.12 0.43 -0.75 4.29 4.18 1wmpA1 GLU 103 HB2 0.06 0.06 0.06 -0.04 2.09 2.23 1wmpA1 GLU 103 HB3 0.04 -0.00 0.09 -0.04 1.99 2.08 1wmpA1 GLU 103 HG2 -0.03 -0.11 -0.01 -0.04 2.34 2.15 1wmpA1 GLU 103 HG3 -0.00 0.06 -0.29 -0.04 2.34 2.07 1wmpA1 GLU 104 H -0.09 0.22 -0.43 -0.55 8.60 7.75 1wmpA1 GLU 104 HA -0.04 0.10 0.50 -0.75 4.29 4.10 1wmpA1 GLU 104 HB2 -0.31 0.18 0.15 -0.04 2.09 2.07 1wmpA1 GLU 104 HB3 -0.22 0.00 -0.07 -0.04 1.99 1.67 1wmpA1 GLU 104 HG2 -0.06 0.06 -0.00 -0.04 2.34 2.30 1wmpA1 GLU 104 HG3 -0.07 -0.05 -0.02 -0.04 2.34 2.16 1wmpA1 PHE 105 H -0.13 0.35 -0.14 -0.55 8.34 7.87 1wmpA1 PHE 105 HA 0.05 0.01 0.36 -0.75 4.62 4.30 1wmpA1 PHE 105 HB2 0.10 0.16 0.16 -0.04 3.15 3.53 1wmpA1 PHE 105 HB3 0.11 0.02 0.08 -0.04 3.06 3.22 1wmpA1 PHE 105 HD2 0.14 -0.04 0.04 -0.04 7.28 7.38 1wmpA1 PHE 105 HE2 0.19 0.00 -0.12 -0.04 7.38 7.41 1wmpA1 PHE 105 HZ -0.10 -0.04 -0.05 -0.04 7.32 7.10 1wmpA1 GLU 106 H 0.17 0.23 -0.44 -0.55 8.60 8.02 1wmpA1 GLU 106 HA 0.12 0.06 0.41 -0.75 4.29 4.12 1wmpA1 GLU 106 HB2 0.09 0.22 0.13 -0.04 2.09 2.49 1wmpA1 GLU 106 HB3 0.08 -0.04 0.01 -0.04 1.99 2.00 1wmpA1 GLU 106 HG2 0.12 -0.01 0.04 -0.04 2.34 2.45 1wmpA1 GLU 106 HG3 0.17 0.13 0.09 -0.04 2.34 2.70 1wmpA1 VAL 107 H 0.05 0.33 -0.14 -0.55 8.24 7.93 1wmpA1 VAL 107 HA 0.02 0.00 0.33 -0.75 4.13 3.73 1wmpA1 VAL 107 HB -0.00 -0.03 0.07 -0.04 2.12 2.12 1wmpA1 VAL 107 HG13 0.02 0.07 0.12 -0.04 0.97 1.14 1wmpA1 VAL 107 HG23 -0.01 0.16 -0.05 -0.04 0.95 1.01 1wmpA1 VAL 108 H 0.03 0.40 -0.50 -0.55 8.24 7.63 1wmpA1 VAL 108 HA -0.07 -0.03 0.28 -0.75 4.13 3.56 1wmpA1 VAL 108 HB 0.05 0.23 0.08 -0.04 2.12 2.44 1wmpA1 VAL 108 HG13 -0.08 -0.01 -0.33 -0.04 0.97 0.51 1wmpA1 VAL 108 HG23 0.02 0.02 -0.08 -0.04 0.95 0.87 1wmpA1 GLU 109 H 0.01 0.34 -0.05 -0.55 8.60 8.36 1wmpA1 GLU 109 HA -0.12 0.02 0.36 -0.75 4.29 3.80 1wmpA1 GLU 109 HB2 0.04 -0.01 0.16 -0.04 2.09 2.24 1wmpA1 GLU 109 HB3 0.03 0.09 0.14 -0.04 1.99 2.21 1wmpA1 GLU 109 HG2 0.04 -0.00 -0.21 -0.04 2.34 2.13 1wmpA1 GLU 109 HG3 0.06 0.04 0.05 -0.04 2.34 2.45 1wmpA1 GLN 110 H -0.01 0.33 -0.29 -0.55 8.47 7.96 1wmpA1 GLN 110 HA 0.00 0.06 0.38 -0.75 4.36 4.05 1wmpA1 GLN 110 HB2 0.00 0.06 0.06 -0.04 2.15 2.24 1wmpA1 GLN 110 HB3 0.01 -0.03 -0.02 -0.04 2.02 1.93 1wmpA1 GLN 110 HG2 0.03 -0.02 -0.02 -0.04 2.40 2.34 1wmpA1 GLN 110 HG3 0.03 0.23 0.02 -0.04 2.39 2.63 1wmpA1 GLN 110 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.90 1wmpA1 GLN 110 HE22 0.03 0.00 -0.03 -0.04 7.69 7.65 1wmpA1 LEU 111 H -0.06 0.64 -0.11 -0.55 8.37 8.29 1wmpA1 LEU 111 HA -0.04 0.05 0.39 -0.75 4.35 4.00 1wmpA1 LEU 111 HB2 -0.10 0.10 0.09 -0.04 1.64 1.69 1wmpA1 LEU 111 HB3 -0.07 -0.12 -0.15 -0.04 1.64 1.25 1wmpA1 LEU 111 HG -0.03 0.12 0.02 -0.04 1.64 1.71 1wmpA1 LEU 111 HD13 -0.04 -0.04 -0.27 -0.04 0.93 0.54 1wmpA1 LEU 111 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.78 1wmpA1 LEU 112 H -0.25 0.58 -0.10 -0.55 8.37 8.05 1wmpA1 LEU 112 HA -0.29 -0.09 0.35 -0.75 4.35 3.56 1wmpA1 LEU 112 HB2 -0.76 0.18 0.03 -0.04 1.64 1.04 1wmpA1 LEU 112 HB3 -2.25 -0.07 -0.05 -0.04 1.64 -0.76 1wmpA1 LEU 112 HG -0.49 0.17 0.01 -0.04 1.64 1.30 1wmpA1 LEU 112 HD13 -1.37 -0.01 -0.17 -0.04 0.93 -0.66 1wmpA1 LEU 112 HD23 -0.55 -0.04 -0.06 -0.04 0.89 0.20 1wmpA1 ALA 113 H -0.08 0.40 -0.53 -0.55 8.40 7.65 1wmpA1 ALA 113 HA 0.21 -0.02 0.30 -0.75 4.34 4.08 1wmpA1 ALA 113 HB3 0.06 0.07 0.07 -0.04 1.41 1.57 1wmpA1 THR 114 H 0.01 0.52 -0.52 -0.55 8.28 7.75 1wmpA1 THR 114 HA 0.05 0.16 0.91 -0.75 4.39 4.77 1wmpA1 THR 114 HB 0.02 -0.10 0.16 -0.04 4.32 4.37 1wmpA1 THR 114 HG23 0.02 0.01 -0.09 -0.04 1.22 1.11 1wmpA1 ASP 115 H 0.08 0.58 -0.10 -0.55 8.40 8.40 1wmpA1 ASP 115 HA 0.04 0.11 0.81 -0.75 4.63 4.83 1wmpA1 ASP 115 HB2 0.00 0.11 0.07 -0.04 2.71 2.85 1wmpA1 ASP 115 HB3 0.12 0.04 0.23 -0.04 2.70 3.05 1wmpA1 GLU 116 H 0.05 0.23 0.19 -0.55 8.60 8.52 1wmpA1 GLU 116 HA 0.05 0.11 0.33 -0.75 4.29 4.03 1wmpA1 GLU 116 HB2 0.03 -0.04 0.12 -0.04 2.09 2.17 1wmpA1 GLU 116 HB3 0.02 0.02 0.02 -0.04 1.99 2.02 1wmpA1 GLU 116 HG2 0.03 0.04 0.14 -0.04 2.34 2.50 1wmpA1 GLU 116 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 1wmpA1 ARG 117 H 0.07 0.10 -0.15 -0.55 8.46 7.93 1wmpA1 ARG 117 HA 0.04 0.09 0.41 -0.75 4.34 4.13 1wmpA1 ARG 117 HB2 0.09 -0.04 0.04 -0.04 1.90 1.95 1wmpA1 ARG 117 HB3 0.06 0.07 -0.01 -0.04 1.80 1.88 1wmpA1 ARG 117 HG2 0.02 0.05 0.04 -0.04 1.67 1.74 1wmpA1 ARG 117 HG3 0.03 -0.07 0.05 -0.04 1.67 1.64 1wmpA1 ARG 117 HD2 0.01 -0.00 0.01 -0.04 3.22 3.20 1wmpA1 ARG 117 HD3 0.01 0.04 0.01 -0.04 3.22 3.23 1wmpA1 TRP 118 H 0.27 0.10 -0.23 -0.55 7.97 7.56 1wmpA1 TRP 118 HA -0.01 0.04 0.38 -0.75 4.62 4.27 1wmpA1 TRP 118 HB2 -0.01 -0.11 0.09 -0.04 3.23 3.16 1wmpA1 TRP 118 HB3 -0.00 0.32 0.17 -0.04 3.23 3.68 1wmpA1 TRP 118 HD1 0.01 0.11 -0.34 -0.04 7.22 6.96 1wmpA1 TRP 118 HE1 0.01 0.08 -0.18 -0.04 10.20 10.07 1wmpA1 TRP 118 HE3 -0.02 -0.06 -0.09 -0.04 7.59 7.38 1wmpA1 TRP 118 HZ2 0.02 0.06 -0.22 -0.04 7.44 7.26 1wmpA1 TRP 118 HZ3 0.00 -0.04 -0.23 -0.04 7.13 6.82 1wmpA1 TRP 118 HH2 0.03 0.01 -0.26 -0.04 7.19 6.92 1wmpA1 LEU 119 H 0.18 0.64 -0.09 -0.55 8.37 8.55 1wmpA1 LEU 119 HA -0.01 0.04 0.39 -0.75 4.35 4.01 1wmpA1 LEU 119 HB2 0.06 0.02 0.05 -0.04 1.64 1.73 1wmpA1 LEU 119 HB3 0.03 -0.06 -0.01 -0.04 1.64 1.56 1wmpA1 LEU 119 HG 0.17 0.15 -0.14 -0.04 1.64 1.79 1wmpA1 LEU 119 HD13 0.06 0.01 -0.13 -0.04 0.93 0.83 1wmpA1 LEU 119 HD23 0.11 0.03 0.01 -0.04 0.89 1.01 1wmpA1 LYS 120 H 0.01 0.56 -0.24 -0.55 8.42 8.19 1wmpA1 LYS 120 HA -0.03 0.01 0.47 -0.75 4.32 4.01 1wmpA1 LYS 120 HB2 -0.01 0.11 0.17 -0.04 1.87 2.10 1wmpA1 LYS 120 HB3 -0.02 -0.05 -0.00 -0.04 1.79 1.67 1wmpA1 LYS 120 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.38 1wmpA1 LYS 120 HG3 0.01 0.23 0.07 -0.04 1.46 1.72 1wmpA1 LYS 120 HD2 0.00 -0.03 -0.07 -0.04 1.69 1.55 1wmpA1 LYS 120 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 1wmpA1 LYS 120 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1wmpA1 LYS 120 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.87 1wmpA1 ALA 121 H -0.10 0.51 -0.15 -0.55 8.40 8.11 1wmpA1 ALA 121 HA -0.11 -0.00 0.38 -0.75 4.34 3.86 1wmpA1 ALA 121 HB3 -0.25 0.04 0.06 -0.04 1.41 1.21 1wmpA1 LEU 122 H -0.30 0.51 -0.21 -0.55 8.37 7.82 1wmpA1 LEU 122 HA -0.23 0.05 0.37 -0.75 4.35 3.79 1wmpA1 LEU 122 HB2 -0.17 0.05 0.11 -0.04 1.64 1.59 1wmpA1 LEU 122 HB3 -0.16 0.10 -0.03 -0.04 1.64 1.52 1wmpA1 LEU 122 HG -0.84 0.25 -0.01 -0.04 1.64 1.00 1wmpA1 LEU 122 HD13 -0.11 -0.02 -0.13 -0.04 0.93 0.63 1wmpA1 LEU 122 HD23 -0.51 -0.02 -0.14 -0.04 0.89 0.18 1wmpA1 ALA 123 H -0.09 0.62 -0.12 -0.55 8.40 8.26 1wmpA1 ALA 123 HA -0.05 -0.01 0.40 -0.75 4.34 3.93 1wmpA1 ALA 123 HB3 -0.04 0.02 0.12 -0.04 1.41 1.47 1wmpA1 ALA 124 H -0.07 0.62 -0.18 -0.55 8.40 8.22 1wmpA1 ALA 124 HA -0.04 -0.02 0.39 -0.75 4.34 3.92 1wmpA1 ALA 124 HB3 -0.05 0.02 0.08 -0.04 1.41 1.42 1wmpA1 ARG 125 H -0.08 0.30 -0.56 -0.55 8.46 7.56 1wmpA1 ARG 125 HA -0.05 0.08 0.65 -0.75 4.34 4.26 1wmpA1 ARG 125 HB2 -0.10 0.05 0.06 -0.04 1.90 1.87 1wmpA1 ARG 125 HB3 -0.06 -0.04 0.08 -0.04 1.80 1.74 1wmpA1 ARG 125 HG2 -0.05 -0.07 -0.06 -0.04 1.67 1.45 1wmpA1 ARG 125 HG3 -0.08 0.08 -0.06 -0.04 1.67 1.57 1wmpA1 ARG 125 HD2 -0.16 -0.01 -0.13 -0.04 3.22 2.88 1wmpA1 ARG 125 HD3 -0.08 -0.01 -0.04 -0.04 3.22 3.04 1wmpA1 ASN 126 H -0.05 0.40 -0.45 -0.55 8.53 7.88 1wmpA1 ASN 126 HA -0.03 -0.00 0.29 -0.75 4.76 4.26 1wmpA1 ASN 126 HB2 -0.03 0.18 -0.02 -0.04 2.88 2.97 1wmpA1 ASN 126 HB3 -0.02 -0.11 0.16 -0.04 2.79 2.77 1wmpA1 ASN 126 HD21 -0.02 -0.04 -0.08 -0.04 7.03 6.84 1wmpA1 ASN 126 HD22 -0.02 0.02 -0.18 -0.04 7.74 7.51 1wmpA1 LEU 127 H -0.06 0.59 -0.14 -0.55 8.37 8.21 1wmpA1 LEU 127 HA -0.04 0.14 0.81 -0.75 4.35 4.51 1wmpA1 LEU 127 HB2 -0.10 -0.07 -0.04 -0.04 1.64 1.39 1wmpA1 LEU 127 HB3 -0.06 -0.01 -0.17 -0.04 1.64 1.36 1wmpA1 LEU 127 HG -0.07 0.06 -0.36 -0.04 1.64 1.23 1wmpA1 LEU 127 HD13 -0.10 -0.01 -0.11 -0.04 0.93 0.66 1wmpA1 LEU 127 HD23 -0.05 0.02 -0.15 -0.04 0.89 0.68 1wmpA1 ASP 128 H -0.02 0.20 0.04 -0.55 8.40 8.08 1wmpA1 ASP 128 HA -0.00 0.06 0.50 -0.75 4.63 4.43 1wmpA1 ASP 128 HB2 0.00 0.07 0.06 -0.04 2.71 2.81 1wmpA1 ASP 128 HB3 0.00 0.05 0.14 -0.04 2.70 2.86 1wmpA1 VAL 129 H 0.02 0.19 0.17 -0.55 8.24 8.07 1wmpA1 VAL 129 HA 0.06 0.10 0.25 -0.75 4.13 3.80 1wmpA1 VAL 129 HB 0.07 0.03 0.12 -0.04 2.12 2.30 1wmpA1 VAL 129 HG13 0.06 0.01 -0.01 -0.04 0.97 0.98 1wmpA1 VAL 129 HG23 0.19 0.04 -0.01 -0.04 0.95 1.13 1wmpA1 SER 130 H 0.04 0.01 -0.40 -0.55 8.46 7.56 1wmpA1 SER 130 HA 0.05 0.14 0.43 -0.75 4.49 4.36 1wmpA1 SER 130 HB2 0.03 0.02 0.06 -0.04 3.95 4.03 1wmpA1 SER 130 HB3 0.03 -0.03 0.04 -0.04 3.93 3.93 1wmpA1 LYS 131 H 0.03 0.56 -0.32 -0.55 8.42 8.13 1wmpA1 LYS 131 HA 0.02 0.21 0.79 -0.75 4.32 4.58 1wmpA1 LYS 131 HB2 0.01 0.05 0.03 -0.04 1.87 1.92 1wmpA1 LYS 131 HB3 0.01 -0.00 0.03 -0.04 1.79 1.79 1wmpA1 LYS 131 HG2 0.03 0.11 -0.05 -0.04 1.46 1.50 1wmpA1 LYS 131 HG3 0.02 -0.16 -0.15 -0.04 1.46 1.13 1wmpA1 LYS 131 HD2 0.01 -0.09 0.02 -0.04 1.69 1.58 1wmpA1 LYS 131 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 1wmpA1 LYS 131 HE2 0.02 -0.09 -0.01 -0.04 2.99 2.88 1wmpA1 LYS 131 HE3 0.02 -0.04 0.03 -0.04 2.99 2.97 1wmpA1 VAL 132 H 0.06 0.30 -0.35 -0.55 8.24 7.70 1wmpA1 VAL 132 HA 0.05 0.18 0.91 -0.75 4.13 4.51 1wmpA1 VAL 132 HB 0.15 0.04 0.07 -0.04 2.12 2.34 1wmpA1 VAL 132 HG13 0.17 -0.02 -0.27 -0.04 0.97 0.81 1wmpA1 VAL 132 HG23 -0.01 0.02 -0.29 -0.04 0.95 0.63 1wmpA1 ARG 133 H 0.05 0.62 0.35 -0.55 8.46 8.93 1wmpA1 ARG 133 HA 0.06 0.07 0.60 -0.75 4.34 4.32 1wmpA1 ARG 133 HB2 -0.05 0.03 0.05 -0.04 1.90 1.88 1wmpA1 ARG 133 HB3 -0.06 -0.03 -0.05 -0.04 1.80 1.62 1wmpA1 ARG 133 HG2 -0.03 0.05 -0.07 -0.04 1.67 1.57 1wmpA1 ARG 133 HG3 -0.12 -0.05 -0.05 -0.04 1.67 1.41 1wmpA1 ARG 133 HD2 -0.02 -0.00 -0.05 -0.04 3.22 3.10 1wmpA1 ARG 133 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1wmpA1 VAL 134 H 0.09 0.17 0.13 -0.55 8.24 8.09 1wmpA1 VAL 134 HA 0.25 0.31 1.01 -0.75 4.13 4.95 1wmpA1 VAL 134 HB 0.06 -0.08 0.05 -0.04 2.12 2.10 1wmpA1 VAL 134 HG13 0.05 -0.01 -0.37 -0.04 0.97 0.59 1wmpA1 VAL 134 HG23 0.15 0.03 -0.27 -0.04 0.95 0.83 1wmpA1 ALA 135 H 0.38 0.72 0.25 -0.55 8.40 9.19 1wmpA1 ALA 135 HA 0.20 0.12 0.65 -0.75 4.34 4.55 1wmpA1 ALA 135 HB3 0.48 -0.01 0.08 -0.04 1.41 1.92 1wmpA1 PRO 136 HA 0.21 0.21 0.70 -0.51 4.44 5.04 1wmpA1 PRO 136 HB2 0.70 -0.08 0.16 -0.04 2.28 3.02 1wmpA1 PRO 136 HB3 0.32 -0.00 0.11 -0.04 2.02 2.41 1wmpA1 PRO 136 HG2 0.25 -0.05 0.12 -0.04 2.03 2.31 1wmpA1 PRO 136 HG3 0.17 0.05 0.06 -0.04 2.03 2.27 1wmpA1 PRO 136 HD2 0.07 -0.01 0.27 -0.04 3.68 3.97 1wmpA1 PRO 136 HD3 0.14 0.46 0.54 -0.04 3.65 4.74 1wmpA1 LEU 137 H 0.20 0.82 0.42 -0.55 8.37 9.27 1wmpA1 LEU 137 HA 0.29 0.13 0.99 -0.75 4.35 5.01 1wmpA1 LEU 137 HB2 0.39 0.02 0.02 -0.04 1.64 2.03 1wmpA1 LEU 137 HB3 0.11 -0.06 0.07 -0.04 1.64 1.72 1wmpA1 LEU 137 HG 0.34 0.15 -0.20 -0.04 1.64 1.88 1wmpA1 LEU 137 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.78 1wmpA1 LEU 137 HD23 0.12 0.04 -0.31 -0.04 0.89 0.71 1wmpA1 SER 138 H 0.22 0.08 0.17 -0.55 8.46 8.38 1wmpA1 SER 138 HA 0.01 0.14 0.57 -0.75 4.49 4.45 1wmpA1 SER 138 HB2 0.04 -0.06 0.18 -0.04 3.95 4.07 1wmpA1 SER 138 HB3 -0.06 0.04 0.16 -0.04 3.93 4.02 1wmpA1 ALA 139 H -0.03 0.19 0.23 -0.55 8.40 8.24 1wmpA1 ALA 139 HA -0.23 0.03 0.31 -0.75 4.34 3.70 1wmpA1 ALA 139 HB3 -0.06 0.02 0.14 -0.04 1.41 1.47 1wmpA1 GLY 140 H 0.14 -0.09 -0.51 -0.55 8.43 7.42 1wmpA1 GLY 140 HA2 0.25 0.02 0.43 -0.51 4.01 4.21 1wmpA1 GLY 140 HA3 0.40 0.38 0.45 -0.51 4.01 4.73 1wmpA1 VAL 141 H 0.10 0.51 -0.44 -0.55 8.24 7.86 1wmpA1 VAL 141 HA 0.13 0.17 0.71 -0.75 4.13 4.39 1wmpA1 VAL 141 HB 0.04 -0.13 0.07 -0.04 2.12 2.05 1wmpA1 VAL 141 HG13 0.13 0.05 -0.13 -0.04 0.97 0.97 1wmpA1 VAL 141 HG23 -0.03 0.01 -0.12 -0.04 0.95 0.78 1wmpA1 PHE 142 H 0.11 0.21 0.04 -0.55 8.34 8.15 1wmpA1 PHE 142 HA -0.08 0.12 0.73 -0.75 4.62 4.64 1wmpA1 PHE 142 HB2 -0.05 0.08 -0.35 -0.04 3.15 2.79 1wmpA1 PHE 142 HB3 -0.04 0.04 0.07 -0.04 3.06 3.09 1wmpA1 PHE 142 HD2 -0.07 0.02 -0.02 -0.04 7.28 7.17 1wmpA1 PHE 142 HE2 -0.08 -0.01 0.01 -0.04 7.38 7.26 1wmpA1 PHE 142 HZ -0.08 -0.01 0.01 -0.04 7.32 7.20 1wmpA1 GLU 143 H -0.39 0.15 -0.09 -0.55 8.60 7.73 1wmpA1 GLU 143 HA -0.36 0.14 0.47 -0.75 4.29 3.79 1wmpA1 GLU 143 HB2 -0.15 -0.01 -0.00 -0.04 2.09 1.88 1wmpA1 GLU 143 HB3 -0.15 0.19 -0.06 -0.04 1.99 1.93 1wmpA1 GLU 143 HG2 -0.34 -0.02 -0.27 -0.04 2.34 1.67 1wmpA1 GLU 143 HG3 -0.71 -0.38 0.07 -0.04 2.34 1.28 1wmpA1 TYR 144 H -0.35 0.13 0.04 -0.55 8.29 7.56 1wmpA1 TYR 144 HA -0.08 -0.01 0.36 -0.75 4.56 4.07 1wmpA1 TYR 144 HB2 -0.14 0.03 0.10 -0.04 3.06 3.01 1wmpA1 TYR 144 HB3 -0.06 -0.06 -0.02 -0.04 2.98 2.79 1wmpA1 TYR 144 HD2 -0.13 -0.01 -0.00 -0.04 7.15 6.96 1wmpA1 TYR 144 HE2 0.09 0.04 -0.04 -0.04 6.85 6.89 1wmpA1 ALA 145 H 0.02 0.10 0.19 -0.55 8.40 8.16 1wmpA1 ALA 145 HA -0.09 0.18 0.40 -0.75 4.34 4.08 1wmpA1 ALA 145 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 1wmpA1 GLU 146 H -0.02 0.05 -0.12 -0.55 8.60 7.97 1wmpA1 GLU 146 HA -0.02 0.07 0.33 -0.75 4.29 3.92 1wmpA1 GLU 146 HB2 -0.03 0.05 -0.01 -0.04 2.09 2.06 1wmpA1 GLU 146 HB3 -0.04 0.02 0.08 -0.04 1.99 2.02 1wmpA1 GLU 146 HG2 -0.06 -0.13 -0.02 -0.04 2.34 2.09 1wmpA1 GLU 146 HG3 -0.05 0.03 -0.16 -0.04 2.34 2.13 1wmpA1 GLU 147 H -0.00 0.30 -0.79 -0.55 8.60 7.56 1wmpA1 GLU 147 HA -0.01 0.04 0.41 -0.75 4.29 3.98 1wmpA1 GLU 147 HB2 -0.03 0.17 0.11 -0.04 2.09 2.30 1wmpA1 GLU 147 HB3 -0.02 -0.02 0.11 -0.04 1.99 2.02 1wmpA1 GLU 147 HG2 0.00 -0.04 -0.10 -0.04 2.34 2.16 1wmpA1 GLU 147 HG3 0.07 -0.09 -0.09 -0.04 2.34 2.18 1wmpA1 ARG 148 H -0.01 0.50 -0.77 -0.55 8.46 7.63 1wmpA1 ARG 148 HA -0.01 0.04 0.34 -0.75 4.34 3.96 1wmpA1 ARG 148 HB2 -0.01 0.04 0.10 -0.04 1.90 1.98 1wmpA1 ARG 148 HB3 -0.01 -0.03 0.16 -0.04 1.80 1.88 1wmpA1 ARG 148 HG2 -0.01 -0.00 -0.15 -0.04 1.67 1.47 1wmpA1 ARG 148 HG3 -0.01 -0.00 -0.00 -0.04 1.67 1.62 1wmpA1 ARG 148 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.16 1wmpA1 ARG 148 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1wmpA1 GLY 149 H 0.03 0.19 0.31 -0.55 8.43 8.41 1wmpA1 GLY 149 HA2 0.02 0.05 0.33 -0.51 4.01 3.90 1wmpA1 GLY 149 HA3 -0.00 -0.06 0.35 -0.51 4.01 3.79 1wmpA1 ARG 150 H -0.00 0.30 -0.70 -0.55 8.46 7.50 1wmpA1 ARG 150 HA -0.01 0.10 0.64 -0.75 4.34 4.31 1wmpA1 ARG 150 HB2 -0.02 -0.06 -0.17 -0.04 1.90 1.60 1wmpA1 ARG 150 HB3 -0.01 -0.09 -0.05 -0.04 1.80 1.60 1wmpA1 ARG 150 HG2 -0.01 0.21 -0.18 -0.04 1.67 1.65 1wmpA1 ARG 150 HG3 -0.01 -0.14 -0.84 -0.04 1.67 0.64 1wmpA1 ARG 150 HD2 -0.01 0.15 0.08 -0.04 3.22 3.39 1wmpA1 ARG 150 HD3 -0.01 -0.09 -0.04 -0.04 3.22 3.03 1wmpA1 ARG 151 H -0.02 0.12 0.13 -0.55 8.46 8.14 1wmpA1 ARG 151 HA -0.05 0.14 0.61 -0.75 4.34 4.29 1wmpA1 ARG 151 HB2 -0.01 0.08 0.11 -0.04 1.90 2.04 1wmpA1 ARG 151 HB3 -0.01 -0.16 0.23 -0.04 1.80 1.82 1wmpA1 ARG 151 HG2 -0.10 -0.02 -0.12 -0.04 1.67 1.38 1wmpA1 ARG 151 HG3 -0.10 0.06 0.00 -0.04 1.67 1.59 1wmpA1 ARG 151 HD2 -0.05 0.02 -0.00 -0.04 3.22 3.15 1wmpA1 ARG 151 HD3 -0.01 -0.05 -0.03 -0.04 3.22 3.09 1wmpA1 ILE 152 H -0.06 0.27 0.19 -0.55 8.25 8.11 1wmpA1 ILE 152 HA -0.06 0.26 1.29 -0.75 4.18 4.92 1wmpA1 ILE 152 HB -0.09 0.01 0.02 -0.04 1.89 1.79 1wmpA1 ILE 152 HG12 -0.03 -0.01 -0.34 -0.04 1.49 1.07 1wmpA1 ILE 152 HG13 -0.04 -0.06 -0.65 -0.04 1.21 0.42 1wmpA1 ILE 152 HG23 -0.10 0.02 -0.10 -0.04 0.93 0.70 1wmpA1 ILE 152 HD13 -0.03 -0.00 -0.15 -0.04 0.88 0.66 1wmpA1 LEU 153 H -0.06 0.57 0.42 -0.55 8.37 8.75 1wmpA1 LEU 153 HA -0.06 0.16 0.84 -0.75 4.35 4.53 1wmpA1 LEU 153 HB2 -0.03 -0.06 0.02 -0.04 1.64 1.53 1wmpA1 LEU 153 HB3 0.04 0.11 -0.02 -0.04 1.64 1.73 1wmpA1 LEU 153 HG -0.10 -0.08 -0.32 -0.04 1.64 1.10 1wmpA1 LEU 153 HD13 -0.09 -0.00 -0.22 -0.04 0.93 0.58 1wmpA1 LEU 153 HD23 -0.04 0.02 -0.11 -0.04 0.89 0.72 1wmpA1 ARG 154 H -0.09 0.75 0.27 -0.55 8.46 8.85 1wmpA1 ARG 154 HA -0.04 0.21 1.13 -0.75 4.34 4.89 1wmpA1 ARG 154 HB2 -0.65 0.02 -0.00 -0.04 1.90 1.22 1wmpA1 ARG 154 HB3 -0.51 0.04 0.06 -0.04 1.80 1.36 1wmpA1 ARG 154 HG2 -0.63 -0.07 -0.12 -0.04 1.67 0.81 1wmpA1 ARG 154 HG3 -0.57 -0.06 -0.23 -0.04 1.67 0.78 1wmpA1 ARG 154 HD2 -3.39 0.04 -0.13 -0.04 3.22 -0.30 1wmpA1 ARG 154 HD3 -1.71 -0.03 -0.10 -0.04 3.22 1.34 1wmpA1 GLY 155 H 0.05 0.57 0.37 -0.55 8.43 8.88 1wmpA1 GLY 155 HA2 0.17 0.38 1.06 -0.51 4.01 5.11 1wmpA1 GLY 155 HA3 0.01 -0.04 0.21 -0.51 4.01 3.68 1wmpA1 LEU 156 H 0.35 0.49 0.29 -0.55 8.37 8.94 1wmpA1 LEU 156 HA 0.30 0.20 0.96 -0.75 4.35 5.07 1wmpA1 LEU 156 HB2 0.63 -0.04 0.15 -0.04 1.64 2.34 1wmpA1 LEU 156 HB3 0.26 0.08 0.08 -0.04 1.64 2.02 1wmpA1 LEU 156 HG 0.61 -0.09 -0.19 -0.04 1.64 1.92 1wmpA1 LEU 156 HD13 0.47 -0.00 0.00 -0.04 0.93 1.36 1wmpA1 LEU 156 HD23 0.42 0.07 0.15 -0.04 0.89 1.49 1wmpA1 ALA 157 H 0.09 0.25 0.18 -0.55 8.40 8.37 1wmpA1 ALA 157 HA 0.22 0.28 0.93 -0.75 4.34 5.02 1wmpA1 ALA 157 HB3 0.11 0.01 -0.01 -0.04 1.41 1.47 1wmpA1 PHE 158 H 0.14 0.74 0.32 -0.55 8.34 8.99 1wmpA1 PHE 158 HA -0.04 0.25 0.76 -0.75 4.62 4.84 1wmpA1 PHE 158 HB2 -0.28 -0.09 -0.09 -0.04 3.15 2.65 1wmpA1 PHE 158 HB3 -0.27 0.10 -0.28 -0.04 3.06 2.57 1wmpA1 PHE 158 HD2 -0.08 0.09 -0.28 -0.04 7.28 6.96 1wmpA1 PHE 158 HE2 0.03 -0.00 -0.07 -0.04 7.38 7.29 1wmpA1 PHE 158 HZ -0.91 0.03 -0.01 -0.04 7.32 6.39 1wmpA1 VAL 159 H 0.11 0.71 0.24 -0.55 8.24 8.75 1wmpA1 VAL 159 HA 0.03 0.17 0.88 -0.75 4.13 4.45 1wmpA1 VAL 159 HB 0.02 0.05 0.11 -0.04 2.12 2.26 1wmpA1 VAL 159 HG13 -0.05 -0.03 -0.24 -0.04 0.97 0.61 1wmpA1 VAL 159 HG23 -0.02 0.02 -0.11 -0.04 0.95 0.79 1wmpA1 GLN 160 H 0.00 0.88 0.29 -0.55 8.47 9.10 1wmpA1 GLN 160 HA -0.03 0.03 0.75 -0.75 4.36 4.36 1wmpA1 GLN 160 HB2 -0.10 -0.07 -0.05 -0.04 2.15 1.89 1wmpA1 GLN 160 HB3 -0.05 0.09 0.12 -0.04 2.02 2.14 1wmpA1 GLN 160 HG2 -0.12 -0.05 -0.29 -0.04 2.40 1.90 1wmpA1 GLN 160 HG3 -0.20 -0.04 -0.05 -0.04 2.39 2.06 1wmpA1 GLN 160 HE21 -0.08 -0.05 0.07 -0.04 6.97 6.86 1wmpA1 GLN 160 HE22 -0.17 0.18 0.03 -0.04 7.69 7.69 1wmpA1 ASP 161 H -0.04 0.17 -0.03 -0.55 8.40 7.95 1wmpA1 ASP 161 HA 0.03 0.08 0.35 -0.75 4.63 4.33 1wmpA1 ASP 161 HB2 0.17 -0.09 0.06 -0.04 2.71 2.80 1wmpA1 ASP 161 HB3 0.23 -0.01 -0.01 -0.04 2.70 2.87 1wmpA1 PHE 162 H -0.39 0.12 -0.12 -0.55 8.34 7.39 1wmpA1 PHE 162 HA -0.00 0.24 0.59 -0.75 4.62 4.70 1wmpA1 PHE 162 HB2 -0.01 -0.01 0.08 -0.04 3.15 3.17 1wmpA1 PHE 162 HB3 -0.01 0.13 -0.06 -0.04 3.06 3.08 1wmpA1 PHE 162 HD2 -0.02 -0.05 -0.23 -0.04 7.28 6.94 1wmpA1 PHE 162 HE2 -0.04 0.05 -0.14 -0.04 7.38 7.21 1wmpA1 PHE 162 HZ -0.13 0.00 -0.07 -0.04 7.32 7.08 1wmpA1 PRO 163 HA -0.01 0.13 0.40 -0.51 4.44 4.45 1wmpA1 PRO 163 HB2 0.05 0.04 -0.01 -0.04 2.28 2.33 1wmpA1 PRO 163 HB3 0.05 0.06 0.11 -0.04 2.02 2.19 1wmpA1 PRO 163 HG2 0.16 -0.05 0.08 -0.04 2.03 2.18 1wmpA1 PRO 163 HG3 0.08 0.06 0.08 -0.04 2.03 2.21 1wmpA1 PRO 163 HD2 0.24 0.09 0.22 -0.04 3.68 4.19 1wmpA1 PRO 163 HD3 0.10 0.19 0.16 -0.04 3.65 4.06 1wmpA1 GLU 164 H 0.22 0.05 -0.25 -0.55 8.60 8.08 1wmpA1 GLU 164 HA -0.04 0.24 0.72 -0.75 4.29 4.45 1wmpA1 GLU 164 HB2 0.25 -0.04 0.01 -0.04 2.09 2.27 1wmpA1 GLU 164 HB3 0.05 -0.01 0.12 -0.04 1.99 2.12 1wmpA1 GLU 164 HG2 0.03 0.06 -0.02 -0.04 2.34 2.36 1wmpA1 GLU 164 HG3 0.07 -0.05 -0.10 -0.04 2.34 2.22 1wmpA1 ASP 165 H -0.57 0.57 -0.37 -0.55 8.40 7.48 1wmpA1 ASP 165 HA -0.60 0.02 0.55 -0.75 4.63 3.84 1wmpA1 ASP 165 HB2 -2.38 -0.09 0.05 -0.04 2.71 0.25 1wmpA1 ASP 165 HB3 -0.58 0.09 0.05 -0.04 2.70 2.23 1wmpA1 SER 166 H -0.17 0.06 0.08 -0.55 8.46 7.88 1wmpA1 SER 166 HA -0.09 0.17 0.68 -0.75 4.49 4.51 1wmpA1 SER 166 HB2 -0.14 0.05 0.04 -0.04 3.95 3.86 1wmpA1 SER 166 HB3 -0.04 -0.15 0.09 -0.04 3.93 3.79 1wmpA1 ALA 167 H -0.28 0.30 0.07 -0.55 8.40 7.94 1wmpA1 ALA 167 HA -0.00 0.34 0.29 -0.75 4.34 4.22 1wmpA1 ALA 167 HB3 -0.34 -0.01 -0.21 -0.04 1.41 0.81 1wmpA1 TRP 168 H -0.49 0.04 -0.37 -0.55 7.97 6.61 1wmpA1 TRP 168 HA -0.18 0.05 0.26 -0.75 4.62 3.99 1wmpA1 TRP 168 HB2 0.09 0.04 -0.05 -0.04 3.23 3.27 1wmpA1 TRP 168 HB3 -0.02 0.13 0.04 -0.04 3.23 3.33 1wmpA1 TRP 168 HD1 -0.06 -0.00 0.00 -0.04 7.22 7.12 1wmpA1 TRP 168 HE1 -0.08 0.04 -0.03 -0.04 10.20 10.09 1wmpA1 TRP 168 HE3 -1.02 0.02 -0.00 -0.04 7.59 6.55 1wmpA1 TRP 168 HZ2 -0.11 0.04 -0.22 -0.04 7.44 7.11 1wmpA1 TRP 168 HZ3 -0.52 0.00 -0.03 -0.04 7.13 6.54 1wmpA1 TRP 168 HH2 -0.09 -0.04 -0.04 -0.04 7.19 6.98 1wmpA1 ALA 169 H 0.13 0.32 -0.45 -0.55 8.40 7.85 1wmpA1 ALA 169 HA 0.34 0.06 0.45 -0.75 4.34 4.44 1wmpA1 ALA 169 HB3 0.05 0.03 0.04 -0.04 1.41 1.48 1wmpA1 HIS 170 H 0.07 0.55 -0.34 -0.55 8.41 8.14 1wmpA1 HIS 170 HA 0.06 0.31 0.97 -0.75 4.63 5.22 1wmpA1 HIS 170 HB2 0.05 0.05 0.31 -0.04 3.26 3.63 1wmpA1 HIS 170 HB3 0.03 -0.07 0.11 -0.04 3.20 3.23 1wmpA1 HIS 170 HD2 0.02 0.17 0.04 -0.04 6.97 7.16 1wmpA1 HIS 170 HE1 0.15 0.09 -0.47 -0.04 7.75 7.49 1wmpA1 PRO 171 HA -0.53 0.13 0.61 -0.51 4.44 4.14 1wmpA1 PRO 171 HB2 -0.23 -0.10 -0.17 -0.04 2.28 1.74 1wmpA1 PRO 171 HB3 0.01 0.06 -0.13 -0.04 2.02 1.92 1wmpA1 PRO 171 HG2 -0.05 -0.04 -0.14 -0.04 2.03 1.76 1wmpA1 PRO 171 HG3 -0.02 0.07 -0.12 -0.04 2.03 1.92 1wmpA1 PRO 171 HD2 0.03 0.24 -0.09 -0.04 3.68 3.82 1wmpA1 PRO 171 HD3 0.12 0.31 -0.23 -0.04 3.65 3.81 1wmpA1 VAL 172 H -0.45 0.64 0.22 -0.55 8.24 8.10 1wmpA1 VAL 172 HA -0.10 0.17 0.77 -0.75 4.13 4.23 1wmpA1 VAL 172 HB -0.18 -0.08 0.16 -0.04 2.12 1.97 1wmpA1 VAL 172 HG13 -0.15 0.00 -0.08 -0.04 0.97 0.70 1wmpA1 VAL 172 HG23 -0.11 0.01 -0.22 -0.04 0.95 0.59 1wmpA1 ASP 173 H -0.10 0.26 -0.08 -0.55 8.40 7.93 1wmpA1 ASP 173 HA -0.18 0.08 0.47 -0.75 4.63 4.25 1wmpA1 ASP 173 HB2 -0.28 0.06 0.09 -0.04 2.71 2.54 1wmpA1 ASP 173 HB3 -0.81 0.06 -0.03 -0.04 2.70 1.87 1wmpA1 GLY 174 H -0.24 0.05 0.15 -0.55 8.43 7.84 1wmpA1 GLY 174 HA2 0.11 -0.11 0.31 -0.51 4.01 3.80 1wmpA1 GLY 174 HA3 0.33 0.41 0.43 -0.51 4.01 4.67 1wmpA1 LEU 175 H 0.00 0.19 -0.26 -0.55 8.37 7.76 1wmpA1 LEU 175 HA 0.03 0.31 1.06 -0.75 4.35 5.00 1wmpA1 LEU 175 HB2 -0.09 0.03 -0.19 -0.04 1.64 1.35 1wmpA1 LEU 175 HB3 -0.09 0.16 0.00 -0.04 1.64 1.67 1wmpA1 LEU 175 HG -0.04 -0.04 -0.26 -0.04 1.64 1.26 1wmpA1 LEU 175 HD13 -0.10 0.02 -0.05 -0.04 0.93 0.76 1wmpA1 LEU 175 HD23 -0.79 -0.01 -0.12 -0.04 0.89 -0.07 1wmpA1 VAL 176 H 0.11 0.60 0.35 -0.55 8.24 8.76 1wmpA1 VAL 176 HA 0.29 0.29 0.76 -0.75 4.13 4.72 1wmpA1 VAL 176 HB 0.30 0.08 -0.03 -0.04 2.12 2.43 1wmpA1 VAL 176 HG13 0.11 -0.03 -0.10 -0.04 0.97 0.91 1wmpA1 VAL 176 HG23 0.34 0.03 0.02 -0.04 0.95 1.29 1wmpA1 ALA 177 H 0.15 0.48 0.38 -0.55 8.40 8.87 1wmpA1 ALA 177 HA -0.16 0.14 1.04 -0.75 4.34 4.60 1wmpA1 ALA 177 HB3 -0.04 0.01 0.06 -0.04 1.41 1.40 1wmpA1 TYR 178 H -0.14 0.62 0.38 -0.55 8.29 8.60 1wmpA1 TYR 178 HA -0.14 0.27 1.07 -0.75 4.56 5.00 1wmpA1 TYR 178 HB2 -0.07 -0.13 0.07 -0.04 3.06 2.89 1wmpA1 TYR 178 HB3 -0.10 0.03 0.00 -0.04 2.98 2.88 1wmpA1 TYR 178 HD2 -0.16 0.09 -0.27 -0.04 7.15 6.77 1wmpA1 TYR 178 HE2 -0.20 0.02 -0.13 -0.04 6.85 6.50 1wmpA1 VAL 179 H 0.00 0.72 0.38 -0.55 8.24 8.79 1wmpA1 VAL 179 HA -0.02 0.09 1.12 -0.75 4.13 4.57 1wmpA1 VAL 179 HB -0.06 0.04 -0.19 -0.04 2.12 1.87 1wmpA1 VAL 179 HG13 -0.12 -0.01 -0.32 -0.04 0.97 0.48 1wmpA1 VAL 179 HG23 -0.05 0.05 -0.06 -0.04 0.95 0.85 1wmpA1 ASP 180 H -0.02 0.74 0.28 -0.55 8.40 8.86 1wmpA1 ASP 180 HA -0.03 0.25 0.81 -0.75 4.63 4.91 1wmpA1 ASP 180 HB2 -0.01 0.06 0.09 -0.04 2.71 2.81 1wmpA1 ASP 180 HB3 -0.02 -0.10 0.25 -0.04 2.70 2.80 1wmpA1 VAL 181 H -0.04 0.51 0.26 -0.55 8.24 8.42 1wmpA1 VAL 181 HA -0.02 0.08 0.34 -0.75 4.13 3.77 1wmpA1 VAL 181 HB -0.04 -0.01 0.05 -0.04 2.12 2.08 1wmpA1 VAL 181 HG13 -0.06 0.01 -0.08 -0.04 0.97 0.80 1wmpA1 VAL 181 HG23 -0.06 0.08 -0.05 -0.04 0.95 0.88 1wmpA1 VAL 182 H -0.00 0.03 -0.19 -0.55 8.24 7.52 1wmpA1 VAL 182 HA 0.02 0.26 0.77 -0.75 4.13 4.43 1wmpA1 VAL 182 HB 0.01 0.12 -0.06 -0.04 2.12 2.15 1wmpA1 VAL 182 HG13 0.08 -0.00 0.02 -0.04 0.97 1.02 1wmpA1 VAL 182 HG23 -0.00 0.00 -0.00 -0.04 0.95 0.90 1wmpA1 SER 183 H -0.01 -0.02 -0.01 -0.55 8.46 7.87 1wmpA1 SER 183 HA -0.01 0.18 0.50 -0.75 4.49 4.40 1wmpA1 SER 183 HB2 -0.01 0.04 0.07 -0.04 3.95 4.01 1wmpA1 SER 183 HB3 -0.01 -0.00 0.07 -0.04 3.93 3.94 1wmpA1 LYS 184 H -0.01 0.04 -0.63 -0.55 8.42 7.27 1wmpA1 LYS 184 HA -0.02 0.05 0.22 -0.75 4.32 3.82 1wmpA1 LYS 184 HB2 -0.01 0.14 -0.23 -0.04 1.87 1.73 1wmpA1 LYS 184 HB3 -0.01 -0.07 0.17 -0.04 1.79 1.83 1wmpA1 LYS 184 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.36 1wmpA1 LYS 184 HG3 -0.00 0.17 -0.21 -0.04 1.46 1.38 1wmpA1 LYS 184 HD2 0.00 0.01 -0.05 -0.04 1.69 1.61 1wmpA1 LYS 184 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.57 1wmpA1 LYS 184 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 1wmpA1 LYS 184 HE3 0.01 0.07 0.02 -0.04 2.99 3.05 1wmpA1 GLU 185 H -0.02 0.21 0.04 -0.55 8.60 8.28 1wmpA1 GLU 185 HA -0.02 0.18 0.73 -0.75 4.29 4.43 1wmpA1 GLU 185 HB2 -0.01 0.01 -0.06 -0.04 2.09 1.99 1wmpA1 GLU 185 HB3 -0.01 0.20 -0.24 -0.04 1.99 1.90 1wmpA1 GLU 185 HG2 -0.01 -0.13 -0.13 -0.04 2.34 2.03 1wmpA1 GLU 185 HG3 -0.01 -0.07 -0.22 -0.04 2.34 2.00 1wmpA1 VAL 186 H -0.03 0.21 0.07 -0.55 8.24 7.95 1wmpA1 VAL 186 HA -0.04 0.13 0.77 -0.75 4.13 4.24 1wmpA1 VAL 186 HB -0.02 -0.03 0.14 -0.04 2.12 2.17 1wmpA1 VAL 186 HG13 -0.05 -0.01 -0.11 -0.04 0.97 0.76 1wmpA1 VAL 186 HG23 -0.08 0.01 -0.09 -0.04 0.95 0.75 1wmpA1 THR 187 H 0.00 0.25 0.24 -0.55 8.28 8.21 1wmpA1 THR 187 HA -0.01 0.10 0.45 -0.75 4.39 4.18 1wmpA1 THR 187 HB 0.01 -0.00 -0.01 -0.04 4.32 4.27 1wmpA1 THR 187 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 1wmpA1 ARG 188 H -0.03 0.34 0.08 -0.55 8.46 8.31 1wmpA1 ARG 188 HA -0.07 0.15 0.56 -0.75 4.34 4.22 1wmpA1 ARG 188 HB2 -0.09 -0.09 -0.16 -0.04 1.90 1.53 1wmpA1 ARG 188 HB3 -0.32 0.01 -0.13 -0.04 1.80 1.31 1wmpA1 ARG 188 HG2 -0.10 -0.01 0.07 -0.04 1.67 1.59 1wmpA1 ARG 188 HG3 -0.06 0.30 -0.06 -0.04 1.67 1.81 1wmpA1 ARG 188 HD2 -0.17 -0.01 -0.09 -0.04 3.22 2.91 1wmpA1 ARG 188 HD3 -0.14 -0.00 -0.05 -0.04 3.22 2.99 1wmpA1 VAL 189 H -0.07 0.28 0.07 -0.55 8.24 7.96 1wmpA1 VAL 189 HA -0.01 0.19 0.93 -0.75 4.13 4.49 1wmpA1 VAL 189 HB 0.04 -0.04 0.09 -0.04 2.12 2.17 1wmpA1 VAL 189 HG13 0.19 0.01 -0.31 -0.04 0.97 0.81 1wmpA1 VAL 189 HG23 0.12 -0.04 -0.19 -0.04 0.95 0.80 1wmpA1 ILE 190 H -0.09 0.81 0.31 -0.55 8.25 8.73 1wmpA1 ILE 190 HA -0.03 0.11 0.90 -0.75 4.18 4.41 1wmpA1 ILE 190 HB -0.05 0.05 0.10 -0.04 1.89 1.96 1wmpA1 ILE 190 HG12 -0.09 0.02 -0.10 -0.04 1.49 1.28 1wmpA1 ILE 190 HG13 -0.28 -0.12 -0.21 -0.04 1.21 0.56 1wmpA1 ILE 190 HG23 0.04 -0.01 -0.21 -0.04 0.93 0.71 1wmpA1 ILE 190 HD13 -0.08 0.01 -0.10 -0.04 0.88 0.66 1wmpA1 ASP 191 H 0.00 0.21 0.11 -0.55 8.40 8.18 1wmpA1 ASP 191 HA 0.02 0.43 1.09 -0.75 4.63 5.41 1wmpA1 ASP 191 HB2 -0.02 -0.02 -0.06 -0.04 2.71 2.57 1wmpA1 ASP 191 HB3 -0.01 -0.03 0.20 -0.04 2.70 2.82 1wmpA1 THR 192 H 0.08 0.48 0.12 -0.55 8.28 8.41 1wmpA1 THR 192 HA 0.05 0.09 0.62 -0.75 4.39 4.39 1wmpA1 THR 192 HB 0.10 -0.01 0.15 -0.04 4.32 4.52 1wmpA1 THR 192 HG23 0.08 -0.01 -0.10 -0.04 1.22 1.15 1wmpA1 GLY 193 H 0.06 0.16 -0.27 -0.55 8.43 7.83 1wmpA1 GLY 193 HA2 -0.04 -0.03 0.27 -0.51 4.01 3.71 1wmpA1 GLY 193 HA3 -0.06 0.20 0.81 -0.51 4.01 4.45 1wmpA1 VAL 194 H -0.11 0.09 0.10 -0.55 8.24 7.77 1wmpA1 VAL 194 HA 0.02 0.17 0.54 -0.75 4.13 4.10 1wmpA1 VAL 194 HB -0.09 -0.06 0.09 -0.04 2.12 2.01 1wmpA1 VAL 194 HG13 -0.04 0.02 -0.25 -0.04 0.97 0.66 1wmpA1 VAL 194 HG23 -0.05 0.01 -0.06 -0.04 0.95 0.81 1wmpA1 PHE 195 H 0.18 0.34 0.13 -0.55 8.34 8.43 1wmpA1 PHE 195 HA -0.03 0.14 0.80 -0.75 4.62 4.78 1wmpA1 PHE 195 HB2 -0.04 -0.03 -0.03 -0.04 3.15 3.01 1wmpA1 PHE 195 HB3 -0.03 0.09 -0.02 -0.04 3.06 3.06 1wmpA1 PHE 195 HD2 -0.03 0.15 -0.30 -0.04 7.28 7.06 1wmpA1 PHE 195 HE2 -0.03 -0.03 -0.15 -0.04 7.38 7.13 1wmpA1 PHE 195 HZ -0.02 -0.03 -0.09 -0.04 7.32 7.13 1wmpA1 PRO 196 HA 0.03 0.04 0.43 -0.51 4.44 4.42 1wmpA1 PRO 196 HB2 0.05 0.02 -0.02 -0.04 2.28 2.28 1wmpA1 PRO 196 HB3 0.03 0.03 0.04 -0.04 2.02 2.07 1wmpA1 PRO 196 HG2 0.03 -0.01 0.06 -0.04 2.03 2.07 1wmpA1 PRO 196 HG3 0.00 0.03 0.03 -0.04 2.03 2.06 1wmpA1 PRO 196 HD2 0.11 0.07 0.18 -0.04 3.68 4.00 1wmpA1 PRO 196 HD3 -0.02 0.14 0.15 -0.04 3.65 3.88 1wmpA1 VAL 197 H 0.02 0.08 0.16 -0.55 8.24 7.95 1wmpA1 VAL 197 HA 0.03 0.29 0.67 -0.75 4.13 4.36 1wmpA1 VAL 197 HB 0.00 -0.10 0.11 -0.04 2.12 2.09 1wmpA1 VAL 197 HG13 0.06 0.07 -0.22 -0.04 0.97 0.85 1wmpA1 VAL 197 HG23 -0.02 -0.00 0.00 -0.04 0.95 0.89 1wmpA1 PRO 198 HA 0.06 -0.11 0.38 -0.51 4.44 4.26 1wmpA1 PRO 198 HB2 0.06 0.44 0.23 -0.04 2.28 2.96 1wmpA1 PRO 198 HB3 -0.01 -0.07 -0.00 -0.04 2.02 1.89 1wmpA1 PRO 198 HG2 -0.03 0.01 0.09 -0.04 2.03 2.07 1wmpA1 PRO 198 HG3 0.01 0.14 -0.12 -0.04 2.03 2.02 1wmpA1 PRO 198 HD2 0.05 0.12 0.20 -0.04 3.68 4.01 1wmpA1 PRO 198 HD3 0.03 0.23 0.32 -0.04 3.65 4.18 1wmpA1 ALA 199 H 0.08 0.01 0.20 -0.55 8.40 8.14 1wmpA1 ALA 199 HA 0.12 0.17 0.56 -0.75 4.34 4.43 1wmpA1 ALA 199 HB3 0.06 -0.04 0.09 -0.04 1.41 1.49 1wmpA1 GLU 200 H 0.10 0.02 0.04 -0.55 8.60 8.21 1wmpA1 GLU 200 HA 0.12 -0.05 0.42 -0.75 4.29 4.02 1wmpA1 GLU 200 HB2 0.09 0.01 0.08 -0.04 2.09 2.22 1wmpA1 GLU 200 HB3 0.07 0.14 0.02 -0.04 1.99 2.18 1wmpA1 GLU 200 HG2 0.03 -0.02 0.08 -0.04 2.34 2.39 1wmpA1 GLU 200 HG3 0.05 -0.07 0.10 -0.04 2.34 2.38 1wmpA1 HIS 201 H -0.01 0.01 0.19 -0.55 8.41 8.06 1wmpA1 HIS 201 HA 0.12 0.25 0.68 -0.75 4.63 4.92 1wmpA1 HIS 201 HB2 0.15 -0.12 0.15 -0.04 3.26 3.41 1wmpA1 HIS 201 HB3 0.24 0.08 0.11 -0.04 3.20 3.58 1wmpA1 HIS 201 HD2 0.12 0.04 0.04 -0.04 6.97 7.13 1wmpA1 HIS 201 HE1 0.03 0.12 -0.03 -0.04 7.75 7.83 1wmpA1 GLY 202 H 0.16 0.13 0.11 -0.55 8.43 8.28 1wmpA1 GLY 202 HA2 -0.07 0.26 0.81 -0.51 4.01 4.51 1wmpA1 GLY 202 HA3 -0.17 0.09 0.37 -0.51 4.01 3.79 1wmpA1 ASN 203 H 0.64 0.14 -0.16 -0.55 8.53 8.60 1wmpA1 ASN 203 HA -0.34 0.16 0.76 -0.75 4.76 4.58 1wmpA1 ASN 203 HB2 -0.18 0.00 0.21 -0.04 2.88 2.87 1wmpA1 ASN 203 HB3 -0.15 0.01 0.10 -0.04 2.79 2.72 1wmpA1 ASN 203 HD21 -0.03 -0.01 0.05 -0.04 7.03 7.00 1wmpA1 ASN 203 HD22 -0.31 0.03 0.04 -0.04 7.74 7.47 1wmpA1 TYR 204 H -0.81 0.34 0.15 -0.55 8.29 7.42 1wmpA1 TYR 204 HA -0.04 0.14 0.36 -0.75 4.56 4.27 1wmpA1 TYR 204 HB2 -0.07 0.03 0.07 -0.04 3.06 3.05 1wmpA1 TYR 204 HB3 -0.14 0.06 -0.01 -0.04 2.98 2.85 1wmpA1 TYR 204 HD2 -0.15 0.05 -0.14 -0.04 7.15 6.87 1wmpA1 TYR 204 HE2 -0.09 0.03 -0.01 -0.04 6.85 6.74 1wmpA1 THR 205 H -0.18 -0.01 -0.49 -0.55 8.28 7.05 1wmpA1 THR 205 HA 0.04 0.28 0.87 -0.75 4.39 4.83 1wmpA1 THR 205 HB 0.00 0.00 0.10 -0.04 4.32 4.39 1wmpA1 THR 205 HG23 0.04 0.00 -0.12 -0.04 1.22 1.10 1wmpA1 ASP 206 H -0.02 0.34 -0.14 -0.55 8.40 8.03 1wmpA1 ASP 206 HA -0.01 0.16 0.61 -0.75 4.63 4.63 1wmpA1 ASP 206 HB2 -0.08 -0.03 0.12 -0.04 2.71 2.67 1wmpA1 ASP 206 HB3 0.05 0.12 0.20 -0.04 2.70 3.04 1wmpA1 PRO 207 HA 0.02 0.16 0.35 -0.51 4.44 4.47 1wmpA1 PRO 207 HB2 0.01 -0.02 0.03 -0.04 2.28 2.26 1wmpA1 PRO 207 HB3 0.01 0.06 0.03 -0.04 2.02 2.08 1wmpA1 PRO 207 HG2 0.00 0.02 0.09 -0.04 2.03 2.09 1wmpA1 PRO 207 HG3 0.01 0.11 0.08 -0.04 2.03 2.20 1wmpA1 PRO 207 HD2 -0.00 0.03 0.23 -0.04 3.68 3.89 1wmpA1 PRO 207 HD3 -0.00 0.37 0.38 -0.04 3.65 4.36 1wmpA1 GLU 208 H 0.04 0.08 -0.28 -0.55 8.60 7.89 1wmpA1 GLU 208 HA 0.04 0.08 0.35 -0.75 4.29 4.01 1wmpA1 GLU 208 HB2 0.08 0.03 0.07 -0.04 2.09 2.23 1wmpA1 GLU 208 HB3 0.05 -0.04 0.06 -0.04 1.99 2.02 1wmpA1 GLU 208 HG2 0.11 -0.10 -0.05 -0.04 2.34 2.25 1wmpA1 GLU 208 HG3 0.25 0.11 -0.30 -0.04 2.34 2.36 1wmpA1 LEU 209 H 0.09 0.38 -0.38 -0.55 8.37 7.92 1wmpA1 LEU 209 HA 0.06 0.16 0.81 -0.75 4.35 4.63 1wmpA1 LEU 209 HB2 0.24 -0.14 -0.03 -0.04 1.64 1.68 1wmpA1 LEU 209 HB3 0.13 0.14 0.08 -0.04 1.64 1.94 1wmpA1 LEU 209 HG 0.04 0.05 -0.20 -0.04 1.64 1.48 1wmpA1 LEU 209 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 1wmpA1 LEU 209 HD23 0.03 0.00 -0.28 -0.04 0.89 0.60 1wmpA1 THR 210 H 0.05 0.32 0.02 -0.55 8.28 8.12 1wmpA1 THR 210 HA 0.03 0.07 0.45 -0.75 4.39 4.19 1wmpA1 THR 210 HB 0.03 -0.05 -0.03 -0.04 4.32 4.23 1wmpA1 THR 210 HG23 0.05 0.00 -0.17 -0.04 1.22 1.06 1wmpA1 GLY 211 H 0.03 0.43 -0.14 -0.55 8.43 8.21 1wmpA1 GLY 211 HA2 0.02 -0.02 0.24 -0.51 4.01 3.75 1wmpA1 GLY 211 HA3 0.02 0.09 0.43 -0.51 4.01 4.04 1wmpA1 PRO 212 HA 0.01 -0.03 0.44 -0.51 4.44 4.35 1wmpA1 PRO 212 HB2 0.01 0.01 0.01 -0.04 2.28 2.27 1wmpA1 PRO 212 HB3 0.01 -0.00 0.06 -0.04 2.02 2.04 1wmpA1 PRO 212 HG2 0.01 0.00 0.06 -0.04 2.03 2.06 1wmpA1 PRO 212 HG3 0.01 0.00 0.04 -0.04 2.03 2.04 1wmpA1 PRO 212 HD2 0.01 0.11 0.17 -0.04 3.68 3.94 1wmpA1 PRO 212 HD3 0.01 0.07 0.17 -0.04 3.65 3.86 1wmpA1 LEU 213 H 0.01 0.02 0.14 -0.55 8.37 8.00 1wmpA1 LEU 213 HA 0.01 0.13 0.49 -0.75 4.35 4.22 1wmpA1 LEU 213 HB2 0.01 -0.08 0.13 -0.04 1.64 1.66 1wmpA1 LEU 213 HB3 0.01 0.10 -0.01 -0.04 1.64 1.69 1wmpA1 LEU 213 HG 0.01 0.01 0.04 -0.04 1.64 1.65 1wmpA1 LEU 213 HD13 0.01 0.02 -0.09 -0.04 0.93 0.83 1wmpA1 LEU 213 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1wmpA1 ARG 214 H 0.00 0.12 0.16 -0.55 8.46 8.19 1wmpA1 ARG 214 HA 0.00 0.05 0.40 -0.75 4.34 4.04 1wmpA1 ARG 214 HB2 -0.00 0.02 0.05 -0.04 1.90 1.93 1wmpA1 ARG 214 HB3 -0.00 -0.17 0.10 -0.04 1.80 1.69 1wmpA1 ARG 214 HG2 0.00 0.05 0.07 -0.04 1.67 1.75 1wmpA1 ARG 214 HG3 0.00 0.06 0.14 -0.04 1.67 1.83 1wmpA1 ARG 214 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.19 1wmpA1 ARG 214 HD3 -0.00 -0.05 0.02 -0.04 3.22 3.14 1wmpA1 THR 215 H 0.00 0.10 0.19 -0.55 8.28 8.03 1wmpA1 THR 215 HA 0.00 0.25 0.82 -0.75 4.39 4.70 1wmpA1 THR 215 HB 0.00 -0.00 0.14 -0.04 4.32 4.42 1wmpA1 THR 215 HG23 0.00 0.05 -0.11 -0.04 1.22 1.12 1wmpA1 THR 216 H -0.00 0.01 0.02 -0.55 8.28 7.76 1wmpA1 THR 216 HA -0.00 0.19 0.58 -0.75 4.39 4.41 1wmpA1 THR 216 HB -0.00 0.03 0.09 -0.04 4.32 4.39 1wmpA1 THR 216 HG23 -0.00 -0.02 0.02 -0.04 1.22 1.18 1wmpA1 GLN 217 H -0.00 0.07 -0.30 -0.55 8.47 7.69 1wmpA1 GLN 217 HA -0.00 0.08 0.62 -0.75 4.36 4.30 1wmpA1 GLN 217 HB2 -0.00 0.01 0.04 -0.04 2.15 2.15 1wmpA1 GLN 217 HB3 -0.00 0.09 -0.06 -0.04 2.02 2.01 1wmpA1 GLN 217 HG2 -0.01 -0.00 -0.09 -0.04 2.40 2.27 1wmpA1 GLN 217 HG3 -0.00 -0.09 -0.05 -0.04 2.39 2.21 1wmpA1 GLN 217 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.92 1wmpA1 GLN 217 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.58 1wmpA1 LYS 218 H -0.00 0.12 0.19 -0.55 8.42 8.17 1wmpA1 LYS 218 HA -0.00 0.12 0.53 -0.75 4.32 4.21 1wmpA1 LYS 218 HB2 -0.00 -0.05 0.09 -0.04 1.87 1.87 1wmpA1 LYS 218 HB3 -0.00 0.06 0.06 -0.04 1.79 1.86 1wmpA1 LYS 218 HG2 -0.00 0.07 0.01 -0.04 1.46 1.50 1wmpA1 LYS 218 HG3 -0.00 -0.05 0.03 -0.04 1.46 1.40 1wmpA1 LYS 218 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 1wmpA1 LYS 218 HD3 -0.00 0.06 -0.09 -0.04 1.68 1.61 1wmpA1 LYS 218 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.90 1wmpA1 LYS 218 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1wmpA1 PRO 219 HA 0.00 0.08 0.46 -0.51 4.44 4.47 1wmpA1 PRO 219 HB2 0.00 -0.01 -0.09 -0.04 2.28 2.14 1wmpA1 PRO 219 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 1wmpA1 PRO 219 HG2 0.00 -0.01 0.06 -0.04 2.03 2.04 1wmpA1 PRO 219 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 1wmpA1 PRO 219 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 1wmpA1 PRO 219 HD3 0.00 0.18 0.17 -0.04 3.65 3.96 1wmpA1 ILE 220 H 0.00 0.23 0.11 -0.55 8.25 8.04 1wmpA1 ILE 220 HA 0.00 0.15 0.82 -0.75 4.18 4.40 1wmpA1 ILE 220 HB 0.00 -0.01 0.13 -0.04 1.89 1.97 1wmpA1 ILE 220 HG12 -0.00 0.03 -0.08 -0.04 1.49 1.40 1wmpA1 ILE 220 HG13 -0.00 0.10 -0.22 -0.04 1.21 1.05 1wmpA1 ILE 220 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.71 1wmpA1 ILE 220 HD13 -0.00 -0.01 -0.04 -0.04 0.88 0.79 1wmpA1 SER 221 H 0.01 0.20 0.02 -0.55 8.46 8.15 1wmpA1 SER 221 HA 0.01 0.13 0.80 -0.75 4.49 4.68 1wmpA1 SER 221 HB2 0.01 0.02 -0.03 -0.04 3.95 3.90 1wmpA1 SER 221 HB3 0.01 0.00 0.11 -0.04 3.93 4.01 1wmpA1 ILE 222 H 0.01 0.24 0.12 -0.55 8.25 8.07 1wmpA1 ILE 222 HA 0.02 0.18 0.91 -0.75 4.18 4.54 1wmpA1 ILE 222 HB 0.01 -0.05 0.09 -0.04 1.89 1.90 1wmpA1 ILE 222 HG12 0.03 0.05 -0.16 -0.04 1.49 1.36 1wmpA1 ILE 222 HG13 0.02 -0.01 -0.40 -0.04 1.21 0.77 1wmpA1 ILE 222 HG23 0.04 -0.00 -0.09 -0.04 0.93 0.84 1wmpA1 ILE 222 HD13 0.03 0.01 -0.10 -0.04 0.88 0.77 1wmpA1 THR 223 H 0.02 0.29 0.14 -0.55 8.28 8.18 1wmpA1 THR 223 HA 0.02 0.16 0.85 -0.75 4.39 4.67 1wmpA1 THR 223 HB 0.01 -0.03 -0.02 -0.04 4.32 4.25 1wmpA1 THR 223 HG23 0.01 0.00 -0.33 -0.04 1.22 0.87 1wmpA1 GLN 224 H 0.02 0.21 0.02 -0.55 8.47 8.18 1wmpA1 GLN 224 HA 0.03 0.22 0.83 -0.75 4.36 4.68 1wmpA1 GLN 224 HB2 0.02 -0.05 0.08 -0.04 2.15 2.17 1wmpA1 GLN 224 HB3 0.02 0.19 -0.04 -0.04 2.02 2.15 1wmpA1 GLN 224 HG2 0.06 0.10 -0.02 -0.04 2.40 2.49 1wmpA1 GLN 224 HG3 0.06 -0.09 -0.33 -0.04 2.39 1.98 1wmpA1 GLN 224 HE21 0.13 -0.16 0.03 -0.04 6.97 6.93 1wmpA1 GLN 224 HE22 0.09 0.05 -0.02 -0.04 7.69 7.76 1wmpA1 PRO 225 HA 0.01 0.07 0.43 -0.51 4.44 4.44 1wmpA1 PRO 225 HB2 0.01 0.06 0.00 -0.04 2.28 2.30 1wmpA1 PRO 225 HB3 0.01 0.02 0.09 -0.04 2.02 2.09 1wmpA1 PRO 225 HG2 0.01 0.02 0.05 -0.04 2.03 2.08 1wmpA1 PRO 225 HG3 0.01 0.07 0.05 -0.04 2.03 2.11 1wmpA1 PRO 225 HD2 0.02 0.17 0.19 -0.04 3.68 4.02 1wmpA1 PRO 225 HD3 0.02 0.13 -0.05 -0.04 3.65 3.71 1wmpA1 GLU 226 H 0.01 0.10 -0.32 -0.55 8.60 7.83 1wmpA1 GLU 226 HA -0.00 0.18 0.84 -0.75 4.29 4.56 1wmpA1 GLU 226 HB2 0.01 0.05 0.01 -0.04 2.09 2.12 1wmpA1 GLU 226 HB3 -0.00 0.01 0.15 -0.04 1.99 2.11 1wmpA1 GLU 226 HG2 0.00 0.04 -0.09 -0.04 2.34 2.25 1wmpA1 GLU 226 HG3 0.01 -0.10 -0.12 -0.04 2.34 2.09 1wmpA1 GLY 227 H -0.00 0.39 -0.29 -0.55 8.43 7.99 1wmpA1 GLY 227 HA2 -0.03 0.00 0.36 -0.51 4.01 3.83 1wmpA1 GLY 227 HA3 -0.04 0.14 0.53 -0.51 4.01 4.12 1wmpA1 PRO 228 HA -0.03 0.02 0.54 -0.51 4.44 4.46 1wmpA1 PRO 228 HB2 -1.17 -0.12 0.11 -0.04 2.28 1.05 1wmpA1 PRO 228 HB3 -0.28 0.07 0.15 -0.04 2.02 1.91 1wmpA1 PRO 228 HG2 -0.48 0.17 0.09 -0.04 2.03 1.77 1wmpA1 PRO 228 HG3 -0.51 0.04 0.06 -0.04 2.03 1.57 1wmpA1 PRO 228 HD2 -0.13 0.13 0.25 -0.04 3.68 3.88 1wmpA1 PRO 228 HD3 -0.12 0.08 0.18 -0.04 3.65 3.75 1wmpA1 SER 229 H 0.18 0.05 0.18 -0.55 8.46 8.33 1wmpA1 SER 229 HA 0.05 0.22 0.64 -0.75 4.49 4.65 1wmpA1 SER 229 HB2 0.43 -0.05 0.04 -0.04 3.95 4.32 1wmpA1 SER 229 HB3 0.06 -0.02 0.14 -0.04 3.93 4.07 1wmpA1 PHE 230 H -0.10 -0.03 -0.12 -0.55 8.34 7.53 1wmpA1 PHE 230 HA 0.28 0.32 1.05 -0.75 4.62 5.50 1wmpA1 PHE 230 HB2 0.16 0.07 -0.01 -0.04 3.15 3.33 1wmpA1 PHE 230 HB3 0.35 -0.10 -0.03 -0.04 3.06 3.23 1wmpA1 PHE 230 HD2 0.02 -0.02 -0.26 -0.04 7.28 6.98 1wmpA1 PHE 230 HE2 -0.02 -0.04 -0.05 -0.04 7.38 7.24 1wmpA1 PHE 230 HZ -0.03 0.12 -0.06 -0.04 7.32 7.31 1wmpA1 THR 231 H 0.29 0.49 0.37 -0.55 8.28 8.88 1wmpA1 THR 231 HA 0.06 0.21 0.94 -0.75 4.39 4.84 1wmpA1 THR 231 HB 0.08 -0.01 -0.02 -0.04 4.32 4.34 1wmpA1 THR 231 HG23 0.06 0.02 -0.16 -0.04 1.22 1.10 1wmpA1 VAL 232 H 0.11 0.22 0.12 -0.55 8.24 8.14 1wmpA1 VAL 232 HA 0.13 0.46 0.99 -0.75 4.13 4.95 1wmpA1 VAL 232 HB 0.11 -0.04 0.08 -0.04 2.12 2.23 1wmpA1 VAL 232 HG13 0.08 -0.02 -0.32 -0.04 0.97 0.67 1wmpA1 VAL 232 HG23 0.25 0.01 -0.25 -0.04 0.95 0.92 1wmpA1 THR 233 H 0.15 0.70 0.28 -0.55 8.28 8.86 1wmpA1 THR 233 HA 0.08 0.17 0.91 -0.75 4.39 4.80 1wmpA1 THR 233 HB 0.07 -0.04 0.08 -0.04 4.32 4.39 1wmpA1 THR 233 HG23 0.08 0.01 -0.18 -0.04 1.22 1.09 1wmpA1 GLY 234 H 0.05 0.21 0.17 -0.55 8.43 8.32 1wmpA1 GLY 234 HA2 0.04 0.10 0.39 -0.51 4.01 4.03 1wmpA1 GLY 234 HA3 0.06 0.07 0.46 -0.51 4.01 4.08 1wmpA1 GLY 235 H 0.06 0.06 -0.48 -0.55 8.43 7.53 1wmpA1 GLY 235 HA2 0.05 0.03 0.28 -0.51 4.01 3.86 1wmpA1 GLY 235 HA3 0.04 0.10 0.42 -0.51 4.01 4.07 1wmpA1 ASN 236 H 0.09 0.25 -0.56 -0.55 8.53 7.76 1wmpA1 ASN 236 HA 0.05 0.18 0.70 -0.75 4.76 4.93 1wmpA1 ASN 236 HB2 0.04 0.13 0.28 -0.04 2.88 3.29 1wmpA1 ASN 236 HB3 0.04 -0.03 -0.15 -0.04 2.79 2.60 1wmpA1 ASN 236 HD21 0.09 0.55 -0.05 -0.04 7.03 7.57 1wmpA1 ASN 236 HD22 0.07 0.38 -0.14 -0.04 7.74 8.01 1wmpA1 HIS 237 H 0.16 0.59 0.17 -0.55 8.41 8.77 1wmpA1 HIS 237 HA 0.03 0.22 1.03 -0.75 4.63 5.15 1wmpA1 HIS 237 HB2 0.05 -0.07 0.04 -0.04 3.26 3.24 1wmpA1 HIS 237 HB3 0.05 -0.09 0.14 -0.04 3.20 3.26 1wmpA1 HIS 237 HD2 0.05 -0.09 -0.22 -0.04 6.97 6.67 1wmpA1 HIS 237 HE1 0.02 0.01 -0.11 -0.04 7.75 7.62 1wmpA1 ILE 238 H -0.33 0.77 0.40 -0.55 8.25 8.54 1wmpA1 ILE 238 HA -0.00 0.42 1.16 -0.75 4.18 5.00 1wmpA1 ILE 238 HB -0.13 -0.04 -0.05 -0.04 1.89 1.63 1wmpA1 ILE 238 HG12 -0.10 0.05 -0.21 -0.04 1.49 1.19 1wmpA1 ILE 238 HG13 -0.16 -0.01 -0.17 -0.04 1.21 0.83 1wmpA1 ILE 238 HG23 -0.06 -0.01 -0.22 -0.04 0.93 0.60 1wmpA1 ILE 238 HD13 -0.01 0.02 -0.34 -0.04 0.88 0.52 1wmpA1 GLU 239 H 0.14 0.44 0.31 -0.55 8.60 8.94 1wmpA1 GLU 239 HA 0.11 0.43 0.91 -0.75 4.29 4.98 1wmpA1 GLU 239 HB2 0.13 -0.07 0.11 -0.04 2.09 2.22 1wmpA1 GLU 239 HB3 0.10 -0.02 0.03 -0.04 1.99 2.06 1wmpA1 GLU 239 HG2 0.09 0.12 0.06 -0.04 2.34 2.57 1wmpA1 GLU 239 HG3 0.09 -0.05 -0.42 -0.04 2.34 1.92 1wmpA1 TRP 240 H 0.31 0.64 0.10 -0.55 7.97 8.48 1wmpA1 TRP 240 HA 0.12 0.15 0.67 -0.75 4.62 4.81 1wmpA1 TRP 240 HB2 0.16 0.03 -0.22 -0.04 3.23 3.16 1wmpA1 TRP 240 HB3 0.08 0.01 -0.11 -0.04 3.23 3.16 1wmpA1 TRP 240 HD1 0.27 -0.05 -0.32 -0.04 7.22 7.08 1wmpA1 TRP 240 HE1 0.13 -0.05 -0.11 -0.04 10.20 10.14 1wmpA1 TRP 240 HE3 0.20 -0.02 -0.16 -0.04 7.59 7.57 1wmpA1 TRP 240 HZ2 0.07 -0.05 -0.28 -0.04 7.44 7.13 1wmpA1 TRP 240 HZ3 0.17 0.03 -0.45 -0.04 7.13 6.85 1wmpA1 TRP 240 HH2 0.08 0.11 -0.34 -0.04 7.19 7.00 1wmpA1 GLU 241 H -0.37 0.24 0.10 -0.55 8.60 8.02 1wmpA1 GLU 241 HA -0.38 0.05 0.37 -0.75 4.29 3.58 1wmpA1 GLU 241 HB2 -1.64 0.07 -0.21 -0.04 2.09 0.26 1wmpA1 GLU 241 HB3 -0.61 0.05 0.18 -0.04 1.99 1.57 1wmpA1 GLU 241 HG2 -1.76 -0.06 -0.07 -0.04 2.34 0.41 1wmpA1 GLU 241 HG3 -1.18 -0.01 -0.06 -0.04 2.34 1.05 1wmpA1 LYS 242 H -0.20 0.06 -0.14 -0.55 8.42 7.59 1wmpA1 LYS 242 HA -0.33 -0.02 0.36 -0.75 4.32 3.57 1wmpA1 LYS 242 HB2 -1.19 0.41 0.48 -0.04 1.87 1.53 1wmpA1 LYS 242 HB3 -1.41 -0.07 0.25 -0.04 1.79 0.52 1wmpA1 LYS 242 HG2 -0.29 -0.04 0.05 -0.04 1.46 1.14 1wmpA1 LYS 242 HG3 -0.31 -0.13 -0.37 -0.04 1.46 0.62 1wmpA1 LYS 242 HD2 -0.10 0.08 0.05 -0.04 1.69 1.68 1wmpA1 LYS 242 HD3 -0.17 0.13 0.13 -0.04 1.68 1.72 1wmpA1 LYS 242 HE2 -0.07 -0.06 0.06 -0.04 2.99 2.87 1wmpA1 LYS 242 HE3 -0.09 -0.06 0.01 -0.04 2.99 2.81 1wmpA1 TRP 243 H 0.12 0.67 -0.46 -0.55 7.97 7.75 1wmpA1 TRP 243 HA -0.03 0.27 0.83 -0.75 4.62 4.94 1wmpA1 TRP 243 HB2 0.30 0.05 0.09 -0.04 3.23 3.63 1wmpA1 TRP 243 HB3 0.13 -0.04 -0.03 -0.04 3.23 3.26 1wmpA1 TRP 243 HD1 0.40 0.09 -0.07 -0.04 7.22 7.60 1wmpA1 TRP 243 HE1 0.52 0.38 -0.09 -0.04 10.20 10.97 1wmpA1 TRP 243 HE3 0.15 0.07 -0.02 -0.04 7.59 7.75 1wmpA1 TRP 243 HZ2 0.34 -0.15 -0.26 -0.04 7.44 7.33 1wmpA1 TRP 243 HZ3 0.07 -0.07 -0.17 -0.04 7.13 6.91 1wmpA1 TRP 243 HH2 0.17 0.12 -0.20 -0.04 7.19 7.24 1wmpA1 SER 244 H 0.32 0.57 0.39 -0.55 8.46 9.19 1wmpA1 SER 244 HA 0.03 0.31 0.93 -0.75 4.49 5.00 1wmpA1 SER 244 HB2 0.09 -0.02 -0.17 -0.04 3.95 3.80 1wmpA1 SER 244 HB3 0.10 -0.04 0.02 -0.04 3.93 3.96 1wmpA1 LEU 245 H -0.26 0.58 0.37 -0.55 8.37 8.52 1wmpA1 LEU 245 HA -0.04 0.32 0.46 -0.75 4.35 4.34 1wmpA1 LEU 245 HB2 -0.11 0.04 0.05 -0.04 1.64 1.58 1wmpA1 LEU 245 HB3 -0.01 0.03 -0.15 -0.04 1.64 1.47 1wmpA1 LEU 245 HG -0.14 -0.04 -0.40 -0.04 1.64 1.02 1wmpA1 LEU 245 HD13 -0.22 -0.01 -0.18 -0.04 0.93 0.49 1wmpA1 LEU 245 HD23 -0.06 0.02 -0.27 -0.04 0.89 0.54 1wmpA1 ASP 246 H -0.07 0.68 0.32 -0.55 8.40 8.79 1wmpA1 ASP 246 HA 0.01 0.26 1.08 -0.75 4.63 5.22 1wmpA1 ASP 246 HB2 -0.01 -0.08 0.09 -0.04 2.71 2.67 1wmpA1 ASP 246 HB3 0.09 0.11 -0.05 -0.04 2.70 2.81 1wmpA1 VAL 247 H -0.00 0.64 0.28 -0.55 8.24 8.60 1wmpA1 VAL 247 HA -0.08 0.13 1.00 -0.75 4.13 4.43 1wmpA1 VAL 247 HB -0.04 0.03 0.02 -0.04 2.12 2.08 1wmpA1 VAL 247 HG13 -0.13 -0.01 -0.12 -0.04 0.97 0.68 1wmpA1 VAL 247 HG23 -0.01 0.05 0.16 -0.04 0.95 1.11 1wmpA1 GLY 248 H 0.04 0.83 0.41 -0.55 8.43 9.16 1wmpA1 GLY 248 HA2 0.10 0.15 0.78 -0.51 4.01 4.53 1wmpA1 GLY 248 HA3 0.18 0.00 0.32 -0.51 4.01 4.01 1wmpA1 PHE 249 H 0.11 0.23 0.18 -0.55 8.34 8.31 1wmpA1 PHE 249 HA -0.12 0.30 0.72 -0.75 4.62 4.77 1wmpA1 PHE 249 HB2 -0.09 0.08 -0.26 -0.04 3.15 2.83 1wmpA1 PHE 249 HB3 -0.06 -0.08 0.02 -0.04 3.06 2.90 1wmpA1 PHE 249 HD2 -0.20 -0.02 -0.28 -0.04 7.28 6.75 1wmpA1 PHE 249 HE2 -0.48 0.00 -0.17 -0.04 7.38 6.69 1wmpA1 PHE 249 HZ -0.18 0.21 0.05 -0.04 7.32 7.36 1wmpA1 ASP 250 H -0.76 0.76 0.24 -0.55 8.40 8.10 1wmpA1 ASP 250 HA -0.15 0.18 0.97 -0.75 4.63 4.88 1wmpA1 ASP 250 HB2 -0.08 0.13 -0.05 -0.04 2.71 2.67 1wmpA1 ASP 250 HB3 -0.18 -0.08 0.11 -0.04 2.70 2.51 1wmpA1 VAL 251 H -0.12 0.26 0.21 -0.55 8.24 8.04 1wmpA1 VAL 251 HA -0.15 0.11 0.28 -0.75 4.13 3.62 1wmpA1 VAL 251 HB -0.05 0.04 0.20 -0.04 2.12 2.27 1wmpA1 VAL 251 HG13 -0.04 -0.01 0.03 -0.04 0.97 0.91 1wmpA1 VAL 251 HG23 -0.02 0.04 0.04 -0.04 0.95 0.97 1wmpA1 ARG 252 H 0.04 -0.01 -0.29 -0.55 8.46 7.65 1wmpA1 ARG 252 HA 0.00 0.15 0.81 -0.75 4.34 4.55 1wmpA1 ARG 252 HB2 0.00 0.04 0.06 -0.04 1.90 1.96 1wmpA1 ARG 252 HB3 -0.00 -0.09 0.09 -0.04 1.80 1.75 1wmpA1 ARG 252 HG2 -0.22 -0.01 -0.30 -0.04 1.67 1.10 1wmpA1 ARG 252 HG3 -0.16 0.29 0.04 -0.04 1.67 1.80 1wmpA1 ARG 252 HD2 -0.50 0.05 0.02 -0.04 3.22 2.75 1wmpA1 ARG 252 HD3 -0.71 -0.06 -0.04 -0.04 3.22 2.36 1wmpA1 GLU 253 H -0.09 -0.01 -0.03 -0.55 8.60 7.92 1wmpA1 GLU 253 HA -0.04 0.20 0.63 -0.75 4.29 4.32 1wmpA1 GLU 253 HB2 -0.08 -0.04 -0.04 -0.04 2.09 1.89 1wmpA1 GLU 253 HB3 -0.03 0.03 -0.11 -0.04 1.99 1.84 1wmpA1 GLU 253 HG2 0.09 0.13 -0.09 -0.04 2.34 2.43 1wmpA1 GLU 253 HG3 0.10 -0.10 -0.10 -0.04 2.34 2.20 1wmpA1 GLY 254 H -0.49 0.49 -0.06 -0.55 8.43 7.82 1wmpA1 GLY 254 HA2 -1.19 0.06 0.25 -0.51 4.01 2.62 1wmpA1 GLY 254 HA3 -0.65 0.11 0.59 -0.51 4.01 3.55 1wmpA1 VAL 255 H -0.73 0.12 0.13 -0.55 8.24 7.21 1wmpA1 VAL 255 HA -0.03 0.20 0.59 -0.75 4.13 4.15 1wmpA1 VAL 255 HB 0.36 -0.04 0.08 -0.04 2.12 2.47 1wmpA1 VAL 255 HG13 0.01 0.01 -0.24 -0.04 0.97 0.71 1wmpA1 VAL 255 HG23 0.00 0.00 -0.05 -0.04 0.95 0.86 1wmpA1 VAL 256 H -0.09 0.69 0.18 -0.55 8.24 8.47 1wmpA1 VAL 256 HA -0.26 0.24 0.94 -0.75 4.13 4.30 1wmpA1 VAL 256 HB -0.10 -0.12 -0.09 -0.04 2.12 1.77 1wmpA1 VAL 256 HG13 -0.44 0.01 -0.21 -0.04 0.97 0.30 1wmpA1 VAL 256 HG23 -0.13 0.03 -0.34 -0.04 0.95 0.48 1wmpA1 LEU 257 H -0.61 0.57 0.32 -0.55 8.37 8.10 1wmpA1 LEU 257 HA -0.31 0.25 1.04 -0.75 4.35 4.58 1wmpA1 LEU 257 HB2 -0.67 -0.10 0.12 -0.04 1.64 0.95 1wmpA1 LEU 257 HB3 -0.41 0.03 0.00 -0.04 1.64 1.23 1wmpA1 LEU 257 HG -1.43 0.02 -0.07 -0.04 1.64 0.12 1wmpA1 LEU 257 HD13 -0.64 -0.01 -0.09 -0.04 0.93 0.15 1wmpA1 LEU 257 HD23 -0.37 0.01 -0.19 -0.04 0.89 0.30 1wmpA1 HIS 258 H -0.11 0.81 0.45 -0.55 8.41 9.00 1wmpA1 HIS 258 HA -0.22 0.27 1.10 -0.75 4.63 5.04 1wmpA1 HIS 258 HB2 -0.23 -0.01 0.13 -0.04 3.26 3.10 1wmpA1 HIS 258 HB3 -0.56 -0.00 0.06 -0.04 3.20 2.65 1wmpA1 HIS 258 HD2 -0.04 0.03 -0.12 -0.04 6.97 6.80 1wmpA1 HIS 258 HE1 0.03 -0.03 -0.06 -0.04 7.75 7.65 1wmpA1 ASN 259 H -0.15 0.66 0.33 -0.55 8.53 8.82 1wmpA1 ASN 259 HA -0.12 0.02 0.39 -0.75 4.76 4.30 1wmpA1 ASN 259 HB2 -0.15 0.03 -0.01 -0.04 2.88 2.71 1wmpA1 ASN 259 HB3 -0.12 -0.01 0.08 -0.04 2.79 2.70 1wmpA1 ASN 259 HD21 -2.68 0.00 -0.08 -0.04 7.03 4.23 1wmpA1 ASN 259 HD22 -0.60 0.00 -0.18 -0.04 7.74 6.92 1wmpA1 ILE 260 H -0.09 0.38 -0.04 -0.55 8.25 7.95 1wmpA1 ILE 260 HA 0.05 0.21 0.64 -0.75 4.18 4.32 1wmpA1 ILE 260 HB -0.03 -0.15 0.18 -0.04 1.89 1.85 1wmpA1 ILE 260 HG12 -0.14 0.03 -0.09 -0.04 1.49 1.25 1wmpA1 ILE 260 HG13 -0.16 -0.01 -0.26 -0.04 1.21 0.73 1wmpA1 ILE 260 HG23 0.23 -0.00 -0.12 -0.04 0.93 1.00 1wmpA1 ILE 260 HD13 -0.23 -0.02 -0.11 -0.04 0.88 0.47 1wmpA1 ALA 261 H 0.20 0.71 0.52 -0.55 8.40 9.29 1wmpA1 ALA 261 HA 0.09 0.11 0.89 -0.75 4.34 4.67 1wmpA1 ALA 261 HB3 0.06 -0.03 -0.28 -0.04 1.41 1.12 1wmpA1 PHE 262 H 0.16 0.75 0.27 -0.55 8.34 8.96 1wmpA1 PHE 262 HA -0.22 0.30 1.00 -0.75 4.62 4.95 1wmpA1 PHE 262 HB2 -0.53 -0.03 -0.15 -0.04 3.15 2.41 1wmpA1 PHE 262 HB3 -0.00 -0.04 0.06 -0.04 3.06 3.04 1wmpA1 PHE 262 HD2 -1.16 -0.06 -0.30 -0.04 7.28 5.71 1wmpA1 PHE 262 HE2 -0.38 0.01 0.01 -0.04 7.38 6.98 1wmpA1 PHE 262 HZ -0.27 0.08 0.05 -0.04 7.32 7.13 1wmpA1 ARG 263 H -0.51 0.83 0.30 -0.55 8.46 8.54 1wmpA1 ARG 263 HA -0.00 0.05 0.55 -0.75 4.34 4.18 1wmpA1 ARG 263 HB2 -0.14 0.04 0.09 -0.04 1.90 1.86 1wmpA1 ARG 263 HB3 -0.26 -0.09 0.27 -0.04 1.80 1.68 1wmpA1 ARG 263 HG2 -0.07 -0.07 -0.05 -0.04 1.67 1.44 1wmpA1 ARG 263 HG3 -0.04 0.04 -0.28 -0.04 1.67 1.35 1wmpA1 ARG 263 HD2 -0.00 0.04 -0.47 -0.04 3.22 2.74 1wmpA1 ARG 263 HD3 -0.02 -0.05 -0.15 -0.04 3.22 2.96 1wmpA1 ASP 264 H 0.12 0.59 0.32 -0.55 8.40 8.89 1wmpA1 ASP 264 HA 0.25 0.13 0.91 -0.75 4.63 5.16 1wmpA1 ASP 264 HB2 0.37 0.05 0.03 -0.04 2.71 3.12 1wmpA1 ASP 264 HB3 0.11 -0.01 0.26 -0.04 2.70 3.02 1wmpA1 GLY 265 H 0.05 0.26 -0.05 -0.55 8.43 8.14 1wmpA1 GLY 265 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 1wmpA1 GLY 265 HA3 0.03 -0.00 0.52 -0.51 4.01 4.04 1wmpA1 ASP 266 H 0.01 0.13 0.26 -0.55 8.40 8.25 1wmpA1 ASP 266 HA 0.00 0.13 0.61 -0.75 4.63 4.62 1wmpA1 ASP 266 HB2 0.00 0.00 0.03 -0.04 2.71 2.71 1wmpA1 ASP 266 HB3 0.00 -0.02 0.08 -0.04 2.70 2.72 1wmpA1 ARG 267 H 0.01 0.24 0.00 -0.55 8.46 8.17 1wmpA1 ARG 267 HA 0.01 0.22 0.99 -0.75 4.34 4.80 1wmpA1 ARG 267 HB2 -0.00 0.05 -0.07 -0.04 1.90 1.85 1wmpA1 ARG 267 HB3 -0.00 -0.02 -0.02 -0.04 1.80 1.71 1wmpA1 ARG 267 HG2 -0.00 -0.05 0.12 -0.04 1.67 1.69 1wmpA1 ARG 267 HG3 0.00 0.01 0.02 -0.04 1.67 1.67 1wmpA1 ARG 267 HD2 -0.03 0.03 -0.07 -0.04 3.22 3.11 1wmpA1 ARG 267 HD3 -0.03 -0.02 -0.00 -0.04 3.22 3.13 1wmpA1 LEU 268 H 0.01 0.18 0.07 -0.55 8.37 8.09 1wmpA1 LEU 268 HA 0.03 0.10 0.55 -0.75 4.35 4.28 1wmpA1 LEU 268 HB2 0.02 0.01 -0.03 -0.04 1.64 1.60 1wmpA1 LEU 268 HB3 0.02 -0.03 0.13 -0.04 1.64 1.73 1wmpA1 LEU 268 HG 0.04 -0.02 -0.11 -0.04 1.64 1.51 1wmpA1 LEU 268 HD13 0.04 0.01 -0.34 -0.04 0.93 0.60 1wmpA1 LEU 268 HD23 0.03 0.02 -0.33 -0.04 0.89 0.57 1wmpA1 ARG 269 H 0.11 0.64 0.22 -0.55 8.46 8.87 1wmpA1 ARG 269 HA 0.04 0.16 0.76 -0.75 4.34 4.55 1wmpA1 ARG 269 HB2 0.25 0.03 0.20 -0.04 1.90 2.35 1wmpA1 ARG 269 HB3 0.14 0.05 0.06 -0.04 1.80 2.01 1wmpA1 ARG 269 HG2 -0.04 -0.01 -0.06 -0.04 1.67 1.52 1wmpA1 ARG 269 HG3 0.04 0.00 -0.09 -0.04 1.67 1.59 1wmpA1 ARG 269 HD2 -0.09 -0.03 0.06 -0.04 3.22 3.12 1wmpA1 ARG 269 HD3 -0.03 -0.01 0.06 -0.04 3.22 3.20 1wmpA1 PRO 270 HA -0.01 0.14 0.54 -0.51 4.44 4.60 1wmpA1 PRO 270 HB2 -0.16 0.09 -0.04 -0.04 2.28 2.13 1wmpA1 PRO 270 HB3 -0.10 0.01 0.01 -0.04 2.02 1.90 1wmpA1 PRO 270 HG2 -0.07 -0.12 0.14 -0.04 2.03 1.94 1wmpA1 PRO 270 HG3 -0.13 0.00 -0.03 -0.04 2.03 1.83 1wmpA1 PRO 270 HD2 0.00 0.06 0.26 -0.04 3.68 3.95 1wmpA1 PRO 270 HD3 -0.02 0.25 0.22 -0.04 3.65 4.05 1wmpA1 ILE 271 H -0.06 0.46 0.25 -0.55 8.25 8.35 1wmpA1 ILE 271 HA -0.20 0.08 0.77 -0.75 4.18 4.07 1wmpA1 ILE 271 HB -0.10 0.02 0.01 -0.04 1.89 1.77 1wmpA1 ILE 271 HG12 -0.67 0.01 -0.16 -0.04 1.49 0.63 1wmpA1 ILE 271 HG13 -0.10 0.05 -0.35 -0.04 1.21 0.77 1wmpA1 ILE 271 HG23 -0.75 -0.01 -0.17 -0.04 0.93 -0.04 1wmpA1 ILE 271 HD13 -0.26 0.00 -0.13 -0.04 0.88 0.45 1wmpA1 ILE 272 H -0.08 0.44 0.18 -0.55 8.25 8.23 1wmpA1 ILE 272 HA -0.10 0.07 0.83 -0.75 4.18 4.23 1wmpA1 ILE 272 HB -0.09 -0.01 -0.02 -0.04 1.89 1.73 1wmpA1 ILE 272 HG12 -0.08 0.02 -0.16 -0.04 1.49 1.24 1wmpA1 ILE 272 HG13 -0.14 -0.05 -0.52 -0.04 1.21 0.46 1wmpA1 ILE 272 HG23 -0.11 -0.02 -0.38 -0.04 0.93 0.38 1wmpA1 ILE 272 HD13 0.01 0.00 -0.14 -0.04 0.88 0.72 1wmpA1 ASN 273 H -0.06 0.63 0.14 -0.55 8.53 8.69 1wmpA1 ASN 273 HA -0.08 -0.02 0.55 -0.75 4.76 4.45 1wmpA1 ASN 273 HB2 0.06 0.00 -0.03 -0.04 2.88 2.87 1wmpA1 ASN 273 HB3 0.06 0.13 0.08 -0.04 2.79 3.02 1wmpA1 ASN 273 HD21 0.06 -0.00 -0.08 -0.04 7.03 6.96 1wmpA1 ASN 273 HD22 0.01 0.03 -0.11 -0.04 7.74 7.62 1wmpA1 ARG 274 H -0.11 0.32 0.09 -0.55 8.46 8.21 1wmpA1 ARG 274 HA -0.31 0.37 0.81 -0.75 4.34 4.46 1wmpA1 ARG 274 HB2 -0.06 0.03 -0.18 -0.04 1.90 1.65 1wmpA1 ARG 274 HB3 -0.13 -0.09 0.05 -0.04 1.80 1.59 1wmpA1 ARG 274 HG2 -0.29 0.00 -0.21 -0.04 1.67 1.13 1wmpA1 ARG 274 HG3 -0.63 0.06 -0.01 -0.04 1.67 1.06 1wmpA1 ARG 274 HD2 0.06 -0.00 -0.06 -0.04 3.22 3.17 1wmpA1 ARG 274 HD3 -0.08 -0.02 -0.09 -0.04 3.22 2.99 1wmpA1 ALA 275 H -0.42 0.71 0.32 -0.55 8.40 8.46 1wmpA1 ALA 275 HA -0.18 0.31 1.11 -0.75 4.34 4.83 1wmpA1 ALA 275 HB3 -0.47 -0.02 -0.01 -0.04 1.41 0.87 1wmpA1 SER 276 H -0.01 0.51 0.32 -0.55 8.46 8.74 1wmpA1 SER 276 HA 0.16 0.16 0.57 -0.75 4.49 4.63 1wmpA1 SER 276 HB2 -0.00 0.08 -0.01 -0.04 3.95 3.98 1wmpA1 SER 276 HB3 -0.14 0.04 -0.25 -0.04 3.93 3.55 1wmpA1 ILE 277 H 0.25 0.31 0.14 -0.55 8.25 8.40 1wmpA1 ILE 277 HA 0.12 0.22 1.06 -0.75 4.18 4.82 1wmpA1 ILE 277 HB 0.27 0.09 0.25 -0.04 1.89 2.46 1wmpA1 ILE 277 HG12 0.18 0.02 0.05 -0.04 1.49 1.69 1wmpA1 ILE 277 HG13 0.15 0.01 0.01 -0.04 1.21 1.34 1wmpA1 ILE 277 HG23 0.30 -0.03 -0.03 -0.04 0.93 1.13 1wmpA1 ILE 277 HD13 -0.67 -0.00 -0.14 -0.04 0.88 0.03 1wmpA1 ALA 278 H 0.07 0.30 0.18 -0.55 8.40 8.41 1wmpA1 ALA 278 HA 0.14 0.06 0.37 -0.75 4.34 4.17 1wmpA1 ALA 278 HB3 0.16 -0.00 0.11 -0.04 1.41 1.63 1wmpA1 GLU 279 H 0.02 0.34 -0.08 -0.55 8.60 8.34 1wmpA1 GLU 279 HA -0.02 0.02 0.48 -0.75 4.29 4.01 1wmpA1 GLU 279 HB2 -0.20 0.10 -0.18 -0.04 2.09 1.77 1wmpA1 GLU 279 HB3 -0.60 -0.00 -0.13 -0.04 1.99 1.22 1wmpA1 GLU 279 HG2 -0.23 0.03 -0.12 -0.04 2.34 1.99 1wmpA1 GLU 279 HG3 -0.02 0.03 -0.22 -0.04 2.34 2.09 1wmpA1 MET 280 H 0.03 0.07 0.14 -0.55 8.47 8.16 1wmpA1 MET 280 HA -0.21 0.36 0.92 -0.75 4.52 4.84 1wmpA1 MET 280 HB2 0.06 0.07 -0.22 -0.04 2.15 2.02 1wmpA1 MET 280 HB3 -0.06 -0.26 0.09 -0.04 2.03 1.77 1wmpA1 MET 280 HG2 -0.66 0.06 -0.20 -0.04 2.63 1.79 1wmpA1 MET 280 HG3 -0.92 0.06 -0.09 -0.04 2.56 1.58 1wmpA1 MET 280 HE3 -1.12 0.01 -0.15 -0.04 2.10 0.80 1wmpA1 VAL 281 H -0.24 0.87 0.36 -0.55 8.24 8.67 1wmpA1 VAL 281 HA -0.37 0.34 1.30 -0.75 4.13 4.65 1wmpA1 VAL 281 HB -0.30 -0.08 -0.09 -0.04 2.12 1.61 1wmpA1 VAL 281 HG13 -0.24 0.04 0.01 -0.04 0.97 0.74 1wmpA1 VAL 281 HG23 -0.75 0.01 -0.16 -0.04 0.95 0.01 1wmpA1 VAL 282 H -0.18 0.57 0.31 -0.55 8.24 8.39 1wmpA1 VAL 282 HA -0.31 0.45 1.12 -0.75 4.13 4.64 1wmpA1 VAL 282 HB -0.01 -0.20 0.30 -0.04 2.12 2.17 1wmpA1 VAL 282 HG13 -0.32 0.06 -0.00 -0.04 0.97 0.67 1wmpA1 VAL 282 HG23 -0.17 -0.02 -0.11 -0.04 0.95 0.61 1wmpA1 PRO 283 HA 0.02 0.18 0.84 -0.51 4.44 4.97 1wmpA1 PRO 283 HB2 -0.08 0.06 -0.07 -0.04 2.28 2.16 1wmpA1 PRO 283 HB3 -0.11 -0.01 0.01 -0.04 2.02 1.87 1wmpA1 PRO 283 HG2 -0.19 -0.04 0.10 -0.04 2.03 1.86 1wmpA1 PRO 283 HG3 -0.18 0.01 -0.04 -0.04 2.03 1.78 1wmpA1 PRO 283 HD2 -0.29 0.24 0.09 -0.04 3.68 3.67 1wmpA1 PRO 283 HD3 -0.25 0.04 -0.34 -0.04 3.65 3.06 1wmpA1 TYR 284 H 0.16 0.53 0.32 -0.55 8.29 8.75 1wmpA1 TYR 284 HA 0.04 0.18 0.99 -0.75 4.56 5.02 1wmpA1 TYR 284 HB2 -0.16 0.14 0.21 -0.04 3.06 3.20 1wmpA1 TYR 284 HB3 -0.07 -0.09 0.05 -0.04 2.98 2.84 1wmpA1 TYR 284 HD2 0.00 0.04 -0.11 -0.04 7.15 7.04 1wmpA1 TYR 284 HE2 -0.11 0.02 -0.06 -0.04 6.85 6.66 1wmpA1 GLY 285 H 0.07 0.80 0.15 -0.55 8.43 8.91 1wmpA1 GLY 285 HA2 0.04 0.13 0.68 -0.51 4.01 4.34 1wmpA1 GLY 285 HA3 0.08 -0.02 0.27 -0.51 4.01 3.82 1wmpA1 ASP 286 H 0.07 0.19 -0.36 -0.55 8.40 7.75 1wmpA1 ASP 286 HA -0.02 0.15 0.77 -0.75 4.63 4.77 1wmpA1 ASP 286 HB2 0.03 0.09 0.06 -0.04 2.71 2.85 1wmpA1 ASP 286 HB3 0.01 0.02 0.06 -0.04 2.70 2.75 1wmpA1 PRO 287 HA 0.01 0.13 0.38 -0.51 4.44 4.44 1wmpA1 PRO 287 HB2 0.02 -0.00 0.05 -0.04 2.28 2.30 1wmpA1 PRO 287 HB3 0.02 0.05 0.06 -0.04 2.02 2.10 1wmpA1 PRO 287 HG2 -0.01 -0.01 -0.03 -0.04 2.03 1.94 1wmpA1 PRO 287 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 1wmpA1 PRO 287 HD2 -0.03 0.01 0.24 -0.04 3.68 3.85 1wmpA1 PRO 287 HD3 0.00 0.34 0.20 -0.04 3.65 4.15 1wmpA1 SER 288 H -0.02 0.04 -0.53 -0.55 8.46 7.40 1wmpA1 SER 288 HA 0.02 0.14 0.40 -0.75 4.49 4.30 1wmpA1 SER 288 HB2 -0.04 0.08 0.05 -0.04 3.95 4.01 1wmpA1 SER 288 HB3 -0.04 0.02 0.02 -0.04 3.93 3.89 1wmpA1 PRO 289 HA 0.16 0.10 0.40 -0.51 4.44 4.59 1wmpA1 PRO 289 HB2 0.17 0.03 -0.01 -0.04 2.28 2.43 1wmpA1 PRO 289 HB3 0.13 0.06 0.11 -0.04 2.02 2.28 1wmpA1 PRO 289 HG2 0.11 -0.01 0.00 -0.04 2.03 2.09 1wmpA1 PRO 289 HG3 0.09 0.08 0.06 -0.04 2.03 2.22 1wmpA1 PRO 289 HD2 0.06 0.06 0.23 -0.04 3.68 3.98 1wmpA1 PRO 289 HD3 0.07 0.21 0.21 -0.04 3.65 4.10 1wmpA1 ILE 290 H 0.08 0.04 -0.49 -0.55 8.25 7.33 1wmpA1 ILE 290 HA 0.31 0.12 0.36 -0.75 4.18 4.21 1wmpA1 ILE 290 HB 0.01 -0.01 -0.03 -0.04 1.89 1.82 1wmpA1 ILE 290 HG12 0.06 -0.03 -0.03 -0.04 1.49 1.45 1wmpA1 ILE 290 HG13 -0.01 -0.17 0.03 -0.04 1.21 1.02 1wmpA1 ILE 290 HG23 0.11 0.02 -0.05 -0.04 0.93 0.97 1wmpA1 ILE 290 HD13 0.12 0.02 -0.32 -0.04 0.88 0.66 1wmpA1 ARG 291 H -0.05 0.33 -0.27 -0.55 8.46 7.92 1wmpA1 ARG 291 HA -0.98 0.19 0.85 -0.75 4.34 3.65 1wmpA1 ARG 291 HB2 -0.15 -0.02 -0.04 -0.04 1.90 1.65 1wmpA1 ARG 291 HB3 -0.37 0.00 0.10 -0.04 1.80 1.49 1wmpA1 ARG 291 HG2 -0.14 0.05 -0.04 -0.04 1.67 1.50 1wmpA1 ARG 291 HG3 -0.02 -0.09 -0.48 -0.04 1.67 1.04 1wmpA1 ARG 291 HD2 0.00 0.02 -0.06 -0.04 3.22 3.14 1wmpA1 ARG 291 HD3 0.19 0.12 -0.07 -0.04 3.22 3.42 1wmpA1 SER 292 H -0.11 0.43 0.06 -0.55 8.46 8.29 1wmpA1 SER 292 HA -0.11 0.21 0.35 -0.75 4.49 4.19 1wmpA1 SER 292 HB2 0.01 -0.08 0.04 -0.04 3.95 3.89 1wmpA1 SER 292 HB3 0.00 0.08 -0.18 -0.04 3.93 3.79 1wmpA1 TRP 293 H -0.90 0.02 -0.76 -0.55 7.97 5.78 1wmpA1 TRP 293 HA -0.01 0.10 0.61 -0.75 4.62 4.56 1wmpA1 TRP 293 HB2 -0.07 0.11 0.04 -0.04 3.23 3.27 1wmpA1 TRP 293 HB3 -0.07 -0.07 -0.07 -0.04 3.23 2.98 1wmpA1 TRP 293 HD1 0.10 0.03 -0.15 -0.04 7.22 7.16 1wmpA1 TRP 293 HE1 0.16 0.17 -0.25 -0.04 10.20 10.24 1wmpA1 TRP 293 HE3 -0.04 -0.02 -0.64 -0.04 7.59 6.85 1wmpA1 TRP 293 HZ2 0.13 0.10 -0.01 -0.04 7.44 7.62 1wmpA1 TRP 293 HZ3 -0.10 -0.03 -0.14 -0.04 7.13 6.82 1wmpA1 TRP 293 HH2 0.02 -0.02 -0.10 -0.04 7.19 7.05 1wmpA1 GLN 294 H -1.05 0.50 -0.14 -0.55 8.47 7.24 1wmpA1 GLN 294 HA -0.38 -0.03 0.42 -0.75 4.36 3.61 1wmpA1 GLN 294 HB2 -1.49 -0.04 0.17 -0.04 2.15 0.75 1wmpA1 GLN 294 HB3 -0.59 0.10 0.24 -0.04 2.02 1.72 1wmpA1 GLN 294 HG2 -0.47 -0.01 -0.16 -0.04 2.40 1.72 1wmpA1 GLN 294 HG3 -0.71 -0.05 -0.02 -0.04 2.39 1.57 1wmpA1 GLN 294 HE21 -2.90 0.03 -0.02 -0.04 6.97 4.04 1wmpA1 GLN 294 HE22 -0.99 -0.05 -0.03 -0.04 7.69 6.57 1wmpA1 ASN 295 H 0.04 0.18 0.18 -0.55 8.53 8.38 1wmpA1 ASN 295 HA 0.12 0.23 0.70 -0.75 4.76 5.06 1wmpA1 ASN 295 HB2 0.19 0.11 0.15 -0.04 2.88 3.30 1wmpA1 ASN 295 HB3 0.03 -0.09 -0.07 -0.04 2.79 2.61 1wmpA1 ASN 295 HD21 0.07 -0.08 -0.24 -0.04 7.03 6.74 1wmpA1 ASN 295 HD22 0.14 0.30 -0.26 -0.04 7.74 7.88 1wmpA1 TYR 296 H 0.37 0.51 0.24 -0.55 8.29 8.86 1wmpA1 TYR 296 HA 0.31 0.14 0.91 -0.75 4.56 5.16 1wmpA1 TYR 296 HB2 -0.02 -0.04 0.18 -0.04 3.06 3.14 1wmpA1 TYR 296 HB3 -0.01 -0.03 0.03 -0.04 2.98 2.93 1wmpA1 TYR 296 HD2 -0.13 0.09 0.06 -0.04 7.15 7.13 1wmpA1 TYR 296 HE2 -0.30 0.05 -0.03 -0.04 6.85 6.52 1wmpA1 PHE 297 H 0.59 0.21 0.08 -0.55 8.34 8.67 1wmpA1 PHE 297 HA 0.12 0.41 1.04 -0.75 4.62 5.44 1wmpA1 PHE 297 HB2 0.13 -0.01 0.19 -0.04 3.15 3.42 1wmpA1 PHE 297 HB3 0.07 -0.17 0.20 -0.04 3.06 3.12 1wmpA1 PHE 297 HD2 0.09 -0.05 -0.11 -0.04 7.28 7.16 1wmpA1 PHE 297 HE2 0.14 0.08 -0.15 -0.04 7.38 7.41 1wmpA1 PHE 297 HZ 0.06 0.01 -0.32 -0.04 7.32 7.04 1wmpA1 ASP 298 H 0.10 0.39 -0.17 -0.55 8.40 8.17 1wmpA1 ASP 298 HA 0.28 0.03 0.28 -0.75 4.63 4.47 1wmpA1 ASP 298 HB2 0.01 -0.00 0.02 -0.04 2.71 2.69 1wmpA1 ASP 298 HB3 0.09 0.06 -0.05 -0.04 2.70 2.76 1wmpA1 THR 299 H 0.12 0.11 -0.10 -0.55 8.28 7.85 1wmpA1 THR 299 HA 0.10 0.04 0.65 -0.75 4.39 4.42 1wmpA1 THR 299 HB 0.04 -0.23 0.14 -0.04 4.32 4.22 1wmpA1 THR 299 HG23 -0.05 0.12 -0.27 -0.04 1.22 0.99 1wmpA1 GLY 300 H 0.12 -0.03 -0.01 -0.55 8.43 7.96 1wmpA1 GLY 300 HA2 -0.18 0.15 0.40 -0.51 4.01 3.87 1wmpA1 GLY 300 HA3 -0.05 -0.01 0.31 -0.51 4.01 3.74 1wmpA1 GLU 301 H 0.24 0.63 0.11 -0.55 8.60 9.03 1wmpA1 GLU 301 HA -0.01 0.16 0.84 -0.75 4.29 4.52 1wmpA1 GLU 301 HB2 0.11 -0.02 0.08 -0.04 2.09 2.23 1wmpA1 GLU 301 HB3 -0.12 -0.02 0.10 -0.04 1.99 1.90 1wmpA1 GLU 301 HG2 -0.04 -0.02 -0.10 -0.04 2.34 2.13 1wmpA1 GLU 301 HG3 0.18 -0.03 0.06 -0.04 2.34 2.51 1wmpA1 TYR 302 H 0.46 0.18 -0.02 -0.55 8.29 8.35 1wmpA1 TYR 302 HA 0.34 0.19 0.94 -0.75 4.56 5.28 1wmpA1 TYR 302 HB2 0.29 0.12 0.09 -0.04 3.06 3.52 1wmpA1 TYR 302 HB3 0.45 0.05 0.02 -0.04 2.98 3.45 1wmpA1 TYR 302 HD2 0.24 0.05 -0.12 -0.04 7.15 7.27 1wmpA1 TYR 302 HE2 0.13 -0.01 0.03 -0.04 6.85 6.96 1wmpA1 LEU 303 H 0.25 0.18 0.03 -0.55 8.37 8.28 1wmpA1 LEU 303 HA 0.09 0.12 0.63 -0.75 4.35 4.43 1wmpA1 LEU 303 HB2 0.08 0.18 0.56 -0.04 1.64 2.41 1wmpA1 LEU 303 HB3 0.06 -0.01 0.07 -0.04 1.64 1.72 1wmpA1 LEU 303 HG 0.13 0.01 -0.64 -0.04 1.64 1.09 1wmpA1 LEU 303 HD13 0.13 0.01 0.03 -0.04 0.93 1.05 1wmpA1 LEU 303 HD23 0.05 0.02 -0.01 -0.04 0.89 0.91 1wmpA1 VAL 304 H 0.12 0.21 0.22 -0.55 8.24 8.24 1wmpA1 VAL 304 HA 0.31 0.05 0.25 -0.75 4.13 3.98 1wmpA1 VAL 304 HB 0.18 -0.02 -0.09 -0.04 2.12 2.15 1wmpA1 VAL 304 HG13 0.19 -0.01 -0.24 -0.04 0.97 0.88 1wmpA1 VAL 304 HG23 -0.03 0.09 -0.19 -0.04 0.95 0.77 1wmpA1 GLY 305 H -0.04 0.29 -0.32 -0.55 8.43 7.81 1wmpA1 GLY 305 HA2 0.01 -0.00 0.35 -0.51 4.01 3.86 1wmpA1 GLY 305 HA3 -0.28 -0.00 0.27 -0.51 4.01 3.48 1wmpA1 GLN 306 H -0.02 0.44 -0.15 -0.55 8.47 8.18 1wmpA1 GLN 306 HA -0.04 -0.03 0.44 -0.75 4.36 3.97 1wmpA1 GLN 306 HB2 -0.14 -0.12 0.19 -0.04 2.15 2.04 1wmpA1 GLN 306 HB3 -0.32 0.43 0.28 -0.04 2.02 2.37 1wmpA1 GLN 306 HG2 -1.55 0.02 -0.20 -0.04 2.40 0.63 1wmpA1 GLN 306 HG3 -0.31 -0.09 0.08 -0.04 2.39 2.03 1wmpA1 GLN 306 HE21 0.03 -0.14 0.12 -0.04 6.97 6.94 1wmpA1 GLN 306 HE22 -0.05 -0.05 0.08 -0.04 7.69 7.62 1wmpA1 TYR 307 H 0.11 0.27 -0.32 -0.55 8.29 7.80 1wmpA1 TYR 307 HA 0.16 0.19 0.88 -0.75 4.56 5.04 1wmpA1 TYR 307 HB2 0.19 -0.04 0.12 -0.04 3.06 3.29 1wmpA1 TYR 307 HB3 0.16 -0.01 0.30 -0.04 2.98 3.40 1wmpA1 TYR 307 HD2 0.18 -0.01 -0.03 -0.04 7.15 7.25 1wmpA1 TYR 307 HE2 0.27 0.01 0.02 -0.04 6.85 7.11 1wmpA1 ALA 308 H 0.24 0.33 -0.34 -0.55 8.40 8.08 1wmpA1 ALA 308 HA 0.39 0.09 0.63 -0.75 4.34 4.71 1wmpA1 ALA 308 HB3 0.31 -0.01 0.14 -0.04 1.41 1.81 1wmpA1 ASN 309 H 0.28 0.68 0.43 -0.55 8.53 9.37 1wmpA1 ASN 309 HA 0.14 0.10 0.61 -0.75 4.76 4.85 1wmpA1 ASN 309 HB2 0.15 -0.08 -0.09 -0.04 2.88 2.82 1wmpA1 ASN 309 HB3 0.09 -0.01 0.01 -0.04 2.79 2.83 1wmpA1 ASN 309 HD21 0.21 -0.08 -0.18 -0.04 7.03 6.94 1wmpA1 ASN 309 HD22 0.19 0.12 -0.14 -0.04 7.74 7.87 1wmpA1 SER 310 H 0.06 0.09 0.12 -0.55 8.46 8.18 1wmpA1 SER 310 HA -0.00 0.30 0.54 -0.75 4.49 4.57 1wmpA1 SER 310 HB2 0.00 -0.10 0.16 -0.04 3.95 3.97 1wmpA1 SER 310 HB3 -0.04 -0.03 -0.05 -0.04 3.93 3.77 1wmpA1 LEU 311 H -0.00 0.79 0.19 -0.55 8.37 8.80 1wmpA1 LEU 311 HA 0.04 -0.02 0.53 -0.75 4.35 4.14 1wmpA1 LEU 311 HB2 0.22 0.05 0.07 -0.04 1.64 1.94 1wmpA1 LEU 311 HB3 0.17 -0.12 -0.12 -0.04 1.64 1.53 1wmpA1 LEU 311 HG 0.14 0.31 0.07 -0.04 1.64 2.11 1wmpA1 LEU 311 HD13 0.20 -0.05 -0.15 -0.04 0.93 0.89 1wmpA1 LEU 311 HD23 0.14 -0.05 -0.18 -0.04 0.89 0.77 1wmpA1 GLU 312 H 0.01 0.13 0.18 -0.55 8.60 8.38 1wmpA1 GLU 312 HA -0.02 0.11 0.55 -0.75 4.29 4.17 1wmpA1 GLU 312 HB2 0.00 -0.14 0.11 -0.04 2.09 2.02 1wmpA1 GLU 312 HB3 0.00 0.10 -0.01 -0.04 1.99 2.04 1wmpA1 GLU 312 HG2 -0.01 0.10 0.08 -0.04 2.34 2.47 1wmpA1 GLU 312 HG3 -0.01 0.01 0.01 -0.04 2.34 2.32 1wmpA1 LEU 313 H 0.05 0.16 0.20 -0.55 8.37 8.23 1wmpA1 LEU 313 HA 0.16 0.16 0.56 -0.75 4.35 4.46 1wmpA1 LEU 313 HB2 0.23 0.03 0.16 -0.04 1.64 2.02 1wmpA1 LEU 313 HB3 0.08 -0.03 0.18 -0.04 1.64 1.83 1wmpA1 LEU 313 HG 0.06 0.00 -0.05 -0.04 1.64 1.61 1wmpA1 LEU 313 HD13 0.08 0.07 0.09 -0.04 0.93 1.14 1wmpA1 LEU 313 HD23 0.10 -0.01 0.05 -0.04 0.89 0.99 1wmpA1 GLY 314 H 0.04 0.62 0.24 -0.55 8.43 8.78 1wmpA1 GLY 314 HA2 0.01 -0.03 0.33 -0.51 4.01 3.81 1wmpA1 GLY 314 HA3 0.02 0.14 0.64 -0.51 4.01 4.30 1wmpA1 CYS 315 H 0.03 0.21 -0.40 -0.55 8.50 7.79 1wmpA1 CYS 315 HA -0.00 0.22 0.83 -0.75 4.58 4.88 1wmpA1 CYS 315 HB2 -0.00 -0.10 0.03 -0.04 2.97 2.86 1wmpA1 CYS 315 HB3 -0.02 0.02 -0.06 -0.04 2.97 2.88 1wmpA1 ASP 316 H 0.02 0.36 0.16 -0.55 8.40 8.40 1wmpA1 ASP 316 HA -0.01 0.16 0.57 -0.75 4.63 4.60 1wmpA1 ASP 316 HB2 0.06 -0.01 0.04 -0.04 2.71 2.76 1wmpA1 ASP 316 HB3 0.04 0.03 -0.04 -0.04 2.70 2.68 1wmpA1 CYS 317 H 0.06 0.24 -0.02 -0.55 8.50 8.24 1wmpA1 CYS 317 HA -0.01 0.20 0.75 -0.75 4.58 4.77 1wmpA1 CYS 317 HB2 0.07 -0.04 -0.07 -0.04 2.97 2.89 1wmpA1 CYS 317 HB3 -0.11 0.04 -0.15 -0.04 2.97 2.71 1wmpA1 LEU 318 H -0.11 0.24 -0.02 -0.55 8.37 7.94 1wmpA1 LEU 318 HA -0.04 0.06 0.88 -0.75 4.35 4.50 1wmpA1 LEU 318 HB2 -0.01 0.06 -0.16 -0.04 1.64 1.49 1wmpA1 LEU 318 HB3 -0.03 0.02 -0.01 -0.04 1.64 1.58 1wmpA1 LEU 318 HG -0.01 -0.01 -0.12 -0.04 1.64 1.45 1wmpA1 LEU 318 HD13 -0.00 0.01 0.09 -0.04 0.93 0.98 1wmpA1 LEU 318 HD23 0.00 0.03 -0.04 -0.04 0.89 0.84 1wmpA1 GLY 319 H -0.03 0.13 0.20 -0.55 8.43 8.19 1wmpA1 GLY 319 HA2 -0.01 0.29 0.35 -0.51 4.01 4.14 1wmpA1 GLY 319 HA3 -0.03 0.17 0.80 -0.51 4.01 4.44 1wmpA1 ASP 320 H 0.03 0.15 0.06 -0.55 8.40 8.09 1wmpA1 ASP 320 HA 0.00 0.11 0.68 -0.75 4.63 4.67 1wmpA1 ASP 320 HB2 0.02 -0.11 0.12 -0.04 2.71 2.70 1wmpA1 ASP 320 HB3 0.05 -0.02 0.22 -0.04 2.70 2.91 1wmpA1 ILE 321 H -0.05 0.23 0.13 -0.55 8.25 8.01 1wmpA1 ILE 321 HA -0.01 0.30 0.97 -0.75 4.18 4.69 1wmpA1 ILE 321 HB -0.27 -0.03 -0.01 -0.04 1.89 1.54 1wmpA1 ILE 321 HG12 -0.22 -0.07 -0.32 -0.04 1.49 0.84 1wmpA1 ILE 321 HG13 -0.24 0.06 -0.37 -0.04 1.21 0.62 1wmpA1 ILE 321 HG23 -0.83 -0.03 -0.28 -0.04 0.93 -0.25 1wmpA1 ILE 321 HD13 -0.15 -0.03 -0.98 -0.04 0.88 -0.32 1wmpA1 THR 322 H 0.00 0.76 0.38 -0.55 8.28 8.88 1wmpA1 THR 322 HA 0.01 0.09 0.91 -0.75 4.39 4.65 1wmpA1 THR 322 HB 0.29 0.02 0.15 -0.04 4.32 4.74 1wmpA1 THR 322 HG23 0.14 0.00 -0.10 -0.04 1.22 1.23 1wmpA1 TYR 323 H 0.12 0.11 0.17 -0.55 8.29 8.14 1wmpA1 TYR 323 HA 0.03 0.41 1.05 -0.75 4.56 5.30 1wmpA1 TYR 323 HB2 0.02 -0.05 0.09 -0.04 3.06 3.08 1wmpA1 TYR 323 HB3 0.01 -0.07 0.08 -0.04 2.98 2.96 1wmpA1 TYR 323 HD2 0.03 0.08 -0.06 -0.04 7.15 7.15 1wmpA1 TYR 323 HE2 0.02 -0.02 -0.08 -0.04 6.85 6.73 1wmpA1 LEU 324 H 0.16 0.51 0.37 -0.55 8.37 8.86 1wmpA1 LEU 324 HA 0.04 0.13 0.81 -0.75 4.35 4.58 1wmpA1 LEU 324 HB2 0.00 -0.00 0.13 -0.04 1.64 1.73 1wmpA1 LEU 324 HB3 -0.03 -0.01 -0.02 -0.04 1.64 1.54 1wmpA1 LEU 324 HG 0.02 0.00 -0.25 -0.04 1.64 1.38 1wmpA1 LEU 324 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.85 1wmpA1 LEU 324 HD23 0.04 0.04 0.06 -0.04 0.89 0.99 1wmpA1 SER 325 H -0.01 0.21 0.05 -0.55 8.46 8.16 1wmpA1 SER 325 HA -0.08 0.28 1.10 -0.75 4.49 5.03 1wmpA1 SER 325 HB2 -0.02 0.00 0.17 -0.04 3.95 4.06 1wmpA1 SER 325 HB3 -0.05 0.03 -0.09 -0.04 3.93 3.78 1wmpA1 PRO 326 HA -0.09 0.05 0.46 -0.51 4.44 4.35 1wmpA1 PRO 326 HB2 -0.42 0.06 -0.09 -0.04 2.28 1.79 1wmpA1 PRO 326 HB3 -0.39 0.02 0.00 -0.04 2.02 1.61 1wmpA1 PRO 326 HG2 -0.64 0.04 0.02 -0.04 2.03 1.41 1wmpA1 PRO 326 HG3 -1.41 0.07 -0.05 -0.04 2.03 0.60 1wmpA1 PRO 326 HD2 -0.24 0.20 0.32 -0.04 3.68 3.92 1wmpA1 PRO 326 HD3 -0.27 0.13 -0.17 -0.04 3.65 3.29 1wmpA1 VAL 327 H 0.00 0.21 0.18 -0.55 8.24 8.09 1wmpA1 VAL 327 HA -0.01 0.27 1.02 -0.75 4.13 4.65 1wmpA1 VAL 327 HB 0.03 0.03 -0.13 -0.04 2.12 2.00 1wmpA1 VAL 327 HG13 0.01 -0.02 -0.25 -0.04 0.97 0.67 1wmpA1 VAL 327 HG23 -0.00 -0.03 -0.12 -0.04 0.95 0.75 1wmpA1 ILE 328 H 0.02 0.74 0.33 -0.55 8.25 8.78 1wmpA1 ILE 328 HA 0.05 0.14 0.87 -0.75 4.18 4.48 1wmpA1 ILE 328 HB 0.02 -0.03 0.16 -0.04 1.89 2.00 1wmpA1 ILE 328 HG12 0.03 0.11 0.01 -0.04 1.49 1.60 1wmpA1 ILE 328 HG13 0.02 -0.05 -0.30 -0.04 1.21 0.83 1wmpA1 ILE 328 HG23 0.18 -0.00 -0.26 -0.04 0.93 0.80 1wmpA1 ILE 328 HD13 0.02 0.02 -0.01 -0.04 0.88 0.88 1wmpA1 SER 329 H -0.02 0.14 0.17 -0.55 8.46 8.20 1wmpA1 SER 329 HA -0.00 0.23 0.73 -0.75 4.49 4.69 1wmpA1 SER 329 HB2 -0.04 -0.03 -0.07 -0.04 3.95 3.77 1wmpA1 SER 329 HB3 -0.05 -0.03 0.05 -0.04 3.93 3.85 1wmpA1 ASP 330 H 0.02 0.32 0.19 -0.55 8.40 8.38 1wmpA1 ASP 330 HA -0.00 0.25 0.79 -0.75 4.63 4.92 1wmpA1 ASP 330 HB2 0.05 -0.05 0.21 -0.04 2.71 2.88 1wmpA1 ASP 330 HB3 0.05 0.14 0.06 -0.04 2.70 2.91 1wmpA1 ALA 331 H -0.10 0.16 0.19 -0.55 8.40 8.10 1wmpA1 ALA 331 HA -0.15 0.36 0.47 -0.75 4.34 4.26 1wmpA1 ALA 331 HB3 -0.41 -0.00 0.16 -0.04 1.41 1.11 1wmpA1 PHE 332 H 0.00 -0.07 -0.54 -0.55 8.34 7.17 1wmpA1 PHE 332 HA 0.02 0.34 0.99 -0.75 4.62 5.21 1wmpA1 PHE 332 HB2 0.01 -0.09 0.01 -0.04 3.15 3.05 1wmpA1 PHE 332 HB3 0.01 0.08 0.12 -0.04 3.06 3.23 1wmpA1 PHE 332 HD2 0.02 0.04 0.00 -0.04 7.28 7.30 1wmpA1 PHE 332 HE2 0.02 0.07 -0.01 -0.04 7.38 7.43 1wmpA1 PHE 332 HZ 0.03 0.00 -0.02 -0.04 7.32 7.29 1wmpA1 GLY 333 H 0.03 0.40 -0.08 -0.55 8.43 8.24 1wmpA1 GLY 333 HA2 0.00 0.02 0.24 -0.51 4.01 3.76 1wmpA1 GLY 333 HA3 0.03 0.19 0.62 -0.51 4.01 4.34 1wmpA1 ASN 334 H 0.09 -0.09 -0.19 -0.55 8.53 7.80 1wmpA1 ASN 334 HA 0.02 0.20 0.62 -0.75 4.76 4.85 1wmpA1 ASN 334 HB2 0.08 -0.12 0.04 -0.04 2.88 2.84 1wmpA1 ASN 334 HB3 0.04 0.12 0.00 -0.04 2.79 2.91 1wmpA1 ASN 334 HD21 0.07 0.08 -0.06 -0.04 7.03 7.08 1wmpA1 ASN 334 HD22 0.17 -0.10 -0.03 -0.04 7.74 7.74 1wmpA1 PRO 335 HA 0.00 0.25 0.59 -0.51 4.44 4.77 1wmpA1 PRO 335 HB2 -0.00 -0.05 0.00 -0.04 2.28 2.19 1wmpA1 PRO 335 HB3 -0.02 0.01 0.11 -0.04 2.02 2.09 1wmpA1 PRO 335 HG2 0.00 0.01 0.13 -0.04 2.03 2.12 1wmpA1 PRO 335 HG3 -0.01 0.05 0.10 -0.04 2.03 2.12 1wmpA1 PRO 335 HD2 0.00 0.06 0.24 -0.04 3.68 3.94 1wmpA1 PRO 335 HD3 -0.02 0.19 0.14 -0.04 3.65 3.93 1wmpA1 ARG 336 H 0.01 0.85 0.36 -0.55 8.46 9.12 1wmpA1 ARG 336 HA 0.02 0.10 0.85 -0.75 4.34 4.55 1wmpA1 ARG 336 HB2 0.03 -0.03 -0.13 -0.04 1.90 1.73 1wmpA1 ARG 336 HB3 0.02 0.00 -0.00 -0.04 1.80 1.78 1wmpA1 ARG 336 HG2 0.03 0.09 -0.23 -0.04 1.67 1.52 1wmpA1 ARG 336 HG3 0.03 -0.02 0.04 -0.04 1.67 1.67 1wmpA1 ARG 336 HD2 0.05 0.01 -0.01 -0.04 3.22 3.22 1wmpA1 ARG 336 HD3 0.05 -0.08 -0.03 -0.04 3.22 3.11 1wmpA1 GLU 337 H 0.00 0.13 0.11 -0.55 8.60 8.30 1wmpA1 GLU 337 HA -0.02 0.21 0.79 -0.75 4.29 4.51 1wmpA1 GLU 337 HB2 -0.01 -0.05 0.01 -0.04 2.09 1.99 1wmpA1 GLU 337 HB3 -0.01 -0.03 0.08 -0.04 1.99 1.98 1wmpA1 GLU 337 HG2 -0.03 -0.02 -0.50 -0.04 2.34 1.75 1wmpA1 GLU 337 HG3 -0.03 0.17 -0.17 -0.04 2.34 2.27 1wmpA1 ILE 338 H -0.07 0.74 0.11 -0.55 8.25 8.48 1wmpA1 ILE 338 HA -0.01 0.16 0.74 -0.75 4.18 4.31 1wmpA1 ILE 338 HB -0.18 -0.06 0.19 -0.04 1.89 1.80 1wmpA1 ILE 338 HG12 0.01 0.06 -0.12 -0.04 1.49 1.41 1wmpA1 ILE 338 HG13 -0.03 -0.03 -0.13 -0.04 1.21 0.98 1wmpA1 ILE 338 HG23 -0.02 0.02 -0.17 -0.04 0.93 0.72 1wmpA1 ILE 338 HD13 -0.00 -0.02 -0.05 -0.04 0.88 0.77 1wmpA1 ARG 339 H -0.03 0.22 -0.11 -0.55 8.46 7.98 1wmpA1 ARG 339 HA -0.06 -0.06 0.37 -0.75 4.34 3.84 1wmpA1 ARG 339 HB2 -0.04 0.00 0.06 -0.04 1.90 1.89 1wmpA1 ARG 339 HB3 -0.05 0.03 0.06 -0.04 1.80 1.80 1wmpA1 ARG 339 HG2 -0.12 0.04 -0.16 -0.04 1.67 1.39 1wmpA1 ARG 339 HG3 -0.05 -0.03 0.01 -0.04 1.67 1.55 1wmpA1 ARG 339 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 1wmpA1 ARG 339 HD3 -0.08 0.02 -0.09 -0.04 3.22 3.04 1wmpA1 ASN 340 H -0.09 0.05 0.14 -0.55 8.53 8.08 1wmpA1 ASN 340 HA -0.09 -0.02 0.35 -0.75 4.76 4.25 1wmpA1 ASN 340 HB2 -0.32 0.11 0.01 -0.04 2.88 2.64 1wmpA1 ASN 340 HB3 -1.06 0.05 0.19 -0.04 2.79 1.93 1wmpA1 ASN 340 HD21 -0.23 -0.04 -0.08 -0.04 7.03 6.64 1wmpA1 ASN 340 HD22 -0.28 0.08 -0.18 -0.04 7.74 7.31 1wmpA1 GLY 341 H -0.07 0.29 0.09 -0.55 8.43 8.19 1wmpA1 GLY 341 HA2 0.04 0.34 0.60 -0.51 4.01 4.48 1wmpA1 GLY 341 HA3 -0.10 0.00 0.31 -0.51 4.01 3.72 1wmpA1 ILE 342 H 0.05 0.25 0.06 -0.55 8.25 8.06 1wmpA1 ILE 342 HA 0.13 0.36 1.18 -0.75 4.18 5.09 1wmpA1 ILE 342 HB -0.00 -0.12 0.16 -0.04 1.89 1.89 1wmpA1 ILE 342 HG12 -0.03 0.06 -0.11 -0.04 1.49 1.37 1wmpA1 ILE 342 HG13 -0.24 -0.08 -0.35 -0.04 1.21 0.49 1wmpA1 ILE 342 HG23 0.03 0.01 -0.14 -0.04 0.93 0.79 1wmpA1 ILE 342 HD13 -0.12 -0.02 -0.13 -0.04 0.88 0.57 1wmpA1 CYS 343 H 0.11 0.66 0.32 -0.55 8.50 9.04 1wmpA1 CYS 343 HA -0.02 0.14 0.89 -0.75 4.58 4.84 1wmpA1 CYS 343 HB2 0.09 -0.01 0.01 -0.04 2.97 3.02 1wmpA1 CYS 343 HB3 0.07 -0.01 -0.16 -0.04 2.97 2.83 1wmpA1 MET 344 H -0.11 0.37 0.27 -0.55 8.47 8.46 1wmpA1 MET 344 HA -0.20 0.46 1.10 -0.75 4.52 5.13 1wmpA1 MET 344 HB2 -0.14 0.01 0.15 -0.04 2.15 2.14 1wmpA1 MET 344 HB3 -0.49 -0.06 0.04 -0.04 2.03 1.48 1wmpA1 MET 344 HG2 -0.15 0.03 -0.11 -0.04 2.63 2.37 1wmpA1 MET 344 HG3 -0.06 0.00 -0.41 -0.04 2.56 2.04 1wmpA1 MET 344 HE3 -0.18 -0.01 -0.11 -0.04 2.10 1.75 1wmpA1 HIS 345 H -0.42 0.63 0.38 -0.55 8.41 8.45 1wmpA1 HIS 345 HA 0.15 0.05 0.55 -0.75 4.63 4.62 1wmpA1 HIS 345 HB2 0.04 0.07 0.11 -0.04 3.26 3.44 1wmpA1 HIS 345 HB3 -0.03 0.04 -0.16 -0.04 3.20 3.01 1wmpA1 HIS 345 HD2 0.01 0.14 -0.32 -0.04 6.97 6.76 1wmpA1 HIS 345 HE1 0.07 0.00 -0.17 -0.04 7.75 7.61 1wmpA1 GLU 346 H 0.23 0.17 0.26 -0.55 8.60 8.71 1wmpA1 GLU 346 HA -0.38 0.30 1.09 -0.75 4.29 4.54 1wmpA1 GLU 346 HB2 0.16 0.05 0.04 -0.04 2.09 2.30 1wmpA1 GLU 346 HB3 -0.01 -0.07 0.04 -0.04 1.99 1.91 1wmpA1 GLU 346 HG2 0.27 -0.03 0.15 -0.04 2.34 2.69 1wmpA1 GLU 346 HG3 0.21 0.05 -0.20 -0.04 2.34 2.37 1wmpA1 GLU 347 H -0.04 0.52 0.34 -0.55 8.60 8.87 1wmpA1 GLU 347 HA 0.15 0.08 0.70 -0.75 4.29 4.47 1wmpA1 GLU 347 HB2 0.19 0.01 0.08 -0.04 2.09 2.33 1wmpA1 GLU 347 HB3 0.21 0.07 -0.21 -0.04 1.99 2.01 1wmpA1 GLU 347 HG2 -0.13 0.00 -0.04 -0.04 2.34 2.13 1wmpA1 GLU 347 HG3 0.18 0.10 -0.20 -0.04 2.34 2.38 1wmpA1 ASP 348 H 0.16 0.11 0.16 -0.55 8.40 8.28 1wmpA1 ASP 348 HA 0.20 0.14 0.59 -0.75 4.63 4.80 1wmpA1 ASP 348 HB2 0.11 0.02 0.16 -0.04 2.71 2.95 1wmpA1 ASP 348 HB3 0.11 -0.01 0.14 -0.04 2.70 2.90 1wmpA1 TRP 349 H 0.29 0.77 0.17 -0.55 7.97 8.65 1wmpA1 TRP 349 HA 0.03 0.19 0.77 -0.75 4.62 4.86 1wmpA1 TRP 349 HB2 0.09 0.01 -0.33 -0.04 3.23 2.96 1wmpA1 TRP 349 HB3 0.16 -0.09 -0.18 -0.04 3.23 3.07 1wmpA1 TRP 349 HD1 0.11 -0.03 -0.05 -0.04 7.22 7.21 1wmpA1 TRP 349 HE1 -0.03 -0.00 -0.08 -0.04 10.20 10.04 1wmpA1 TRP 349 HE3 -0.04 0.22 -0.03 -0.04 7.59 7.70 1wmpA1 TRP 349 HZ2 -0.08 -0.01 -0.10 -0.04 7.44 7.21 1wmpA1 TRP 349 HZ3 -0.10 0.01 -0.08 -0.04 7.13 6.91 1wmpA1 TRP 349 HH2 -0.14 0.00 -0.10 -0.04 7.19 6.91 1wmpA1 GLY 350 H -0.03 0.08 -0.10 -0.55 8.43 7.83 1wmpA1 GLY 350 HA2 -0.08 0.02 0.30 -0.51 4.01 3.74 1wmpA1 GLY 350 HA3 -0.19 0.09 0.36 -0.51 4.01 3.76 1wmpA1 ILE 351 H -0.06 0.11 0.17 -0.55 8.25 7.91 1wmpA1 ILE 351 HA 0.01 0.10 0.69 -0.75 4.18 4.22 1wmpA1 ILE 351 HB -0.02 0.00 0.10 -0.04 1.89 1.93 1wmpA1 ILE 351 HG12 -0.02 0.04 -0.03 -0.04 1.49 1.44 1wmpA1 ILE 351 HG13 -0.03 -0.09 0.02 -0.04 1.21 1.06 1wmpA1 ILE 351 HG23 0.01 0.02 -0.25 -0.04 0.93 0.67 1wmpA1 ILE 351 HD13 -0.02 0.00 -0.02 -0.04 0.88 0.79 1wmpA1 LEU 352 H 0.04 0.75 0.41 -0.55 8.37 9.03 1wmpA1 LEU 352 HA 0.09 0.12 0.69 -0.75 4.35 4.50 1wmpA1 LEU 352 HB2 0.12 -0.06 -0.40 -0.04 1.64 1.26 1wmpA1 LEU 352 HB3 0.07 0.06 -0.30 -0.04 1.64 1.43 1wmpA1 LEU 352 HG 0.09 -0.00 -0.35 -0.04 1.64 1.34 1wmpA1 LEU 352 HD13 0.12 -0.03 0.03 -0.04 0.93 1.01 1wmpA1 LEU 352 HD23 0.09 -0.00 -0.06 -0.04 0.89 0.87 1wmpA1 ALA 353 H 0.06 0.36 0.26 -0.55 8.40 8.53 1wmpA1 ALA 353 HA 0.08 0.15 0.62 -0.75 4.34 4.44 1wmpA1 ALA 353 HB3 0.18 0.02 -0.09 -0.04 1.41 1.48 1wmpA1 LYS 354 H 0.11 0.30 0.15 -0.55 8.42 8.43 1wmpA1 LYS 354 HA 0.19 0.36 0.82 -0.75 4.32 4.93 1wmpA1 LYS 354 HB2 0.04 0.02 -0.17 -0.04 1.87 1.72 1wmpA1 LYS 354 HB3 0.05 -0.03 -0.02 -0.04 1.79 1.75 1wmpA1 LYS 354 HG2 0.05 -0.06 -0.17 -0.04 1.46 1.23 1wmpA1 LYS 354 HG3 0.04 0.09 0.08 -0.04 1.46 1.64 1wmpA1 LYS 354 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1wmpA1 LYS 354 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 1wmpA1 LYS 354 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 1wmpA1 LYS 354 HE3 -0.00 -0.03 -0.07 -0.04 2.99 2.85 1wmpA1 HIS 355 H 0.19 0.68 0.29 -0.55 8.41 9.03 1wmpA1 HIS 355 HA 0.01 0.05 0.46 -0.75 4.63 4.40 1wmpA1 HIS 355 HB2 0.00 0.16 0.02 -0.04 3.26 3.40 1wmpA1 HIS 355 HB3 0.00 -0.04 -0.01 -0.04 3.20 3.11 1wmpA1 HIS 355 HD2 -0.04 -0.01 -0.12 -0.04 6.97 6.76 1wmpA1 HIS 355 HE1 -0.11 -0.00 -0.01 -0.04 7.75 7.58 1wmpA1 SER 356 H -0.26 0.23 0.11 -0.55 8.46 7.99 1wmpA1 SER 356 HA -0.20 0.18 0.98 -0.75 4.49 4.69 1wmpA1 SER 356 HB2 -0.15 -0.01 0.16 -0.04 3.95 3.91 1wmpA1 SER 356 HB3 -0.12 0.05 -0.01 -0.04 3.93 3.81 1wmpA1 ASP 357 H -0.28 0.71 0.13 -0.55 8.40 8.42 1wmpA1 ASP 357 HA -0.32 0.14 0.90 -0.75 4.63 4.60 1wmpA1 ASP 357 HB2 -0.04 0.10 0.01 -0.04 2.71 2.74 1wmpA1 ASP 357 HB3 -0.01 -0.09 0.15 -0.04 2.70 2.71 1wmpA1 LEU 358 H -0.24 0.21 0.18 -0.55 8.37 7.98 1wmpA1 LEU 358 HA -0.07 0.13 0.39 -0.75 4.35 4.05 1wmpA1 LEU 358 HB2 -0.19 0.06 0.12 -0.04 1.64 1.58 1wmpA1 LEU 358 HB3 -0.45 -0.06 0.16 -0.04 1.64 1.26 1wmpA1 LEU 358 HG 0.03 0.03 -0.29 -0.04 1.64 1.37 1wmpA1 LEU 358 HD13 -0.02 0.01 0.02 -0.04 0.93 0.89 1wmpA1 LEU 358 HD23 -0.09 0.00 -0.01 -0.04 0.89 0.75 1wmpA1 TRP 359 H -0.14 0.06 -0.01 -0.55 7.97 7.32 1wmpA1 TRP 359 HA 0.00 0.14 0.38 -0.75 4.62 4.39 1wmpA1 TRP 359 HB2 0.02 -0.05 0.07 -0.04 3.23 3.23 1wmpA1 TRP 359 HB3 0.01 0.06 0.01 -0.04 3.23 3.27 1wmpA1 TRP 359 HD1 0.01 0.05 -0.05 -0.04 7.22 7.18 1wmpA1 TRP 359 HE1 0.01 0.02 -0.00 -0.04 10.20 10.19 1wmpA1 TRP 359 HE3 0.02 -0.00 0.01 -0.04 7.59 7.58 1wmpA1 TRP 359 HZ2 0.01 0.01 0.01 -0.04 7.44 7.43 1wmpA1 TRP 359 HZ3 0.01 0.02 0.01 -0.04 7.13 7.12 1wmpA1 TRP 359 HH2 0.00 0.02 0.01 -0.04 7.19 7.18 1wmpA1 SER 360 H 0.16 -0.02 -0.26 -0.55 8.46 7.79 1wmpA1 SER 360 HA 0.10 0.21 0.72 -0.75 4.49 4.77 1wmpA1 SER 360 HB2 0.07 0.05 0.08 -0.04 3.95 4.11 1wmpA1 SER 360 HB3 0.12 -0.01 0.03 -0.04 3.93 4.02 1wmpA1 GLY 361 H 0.04 0.29 -0.26 -0.55 8.43 7.95 1wmpA1 GLY 361 HA2 0.01 0.05 0.29 -0.51 4.01 3.84 1wmpA1 GLY 361 HA3 0.03 0.07 0.44 -0.51 4.01 4.04 1wmpA1 ILE 362 H 0.02 -0.05 -0.36 -0.55 8.25 7.31 1wmpA1 ILE 362 HA 0.02 0.19 0.79 -0.75 4.18 4.43 1wmpA1 ILE 362 HB 0.03 -0.10 0.04 -0.04 1.89 1.82 1wmpA1 ILE 362 HG12 0.04 0.05 -0.18 -0.04 1.49 1.36 1wmpA1 ILE 362 HG13 0.04 -0.02 -0.05 -0.04 1.21 1.14 1wmpA1 ILE 362 HG23 0.07 0.00 -0.22 -0.04 0.93 0.74 1wmpA1 ILE 362 HD13 0.03 0.03 -0.12 -0.04 0.88 0.79 1wmpA1 ASN 363 H 0.02 0.25 0.20 -0.55 8.53 8.44 1wmpA1 ASN 363 HA -0.03 0.12 1.04 -0.75 4.76 5.12 1wmpA1 ASN 363 HB2 -0.00 0.01 0.15 -0.04 2.88 3.00 1wmpA1 ASN 363 HB3 -0.01 0.01 -0.01 -0.04 2.79 2.73 1wmpA1 ASN 363 HD21 -0.03 0.01 -0.06 -0.04 7.03 6.91 1wmpA1 ASN 363 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.69 1wmpA1 TYR 364 H 0.11 0.66 0.29 -0.55 8.29 8.81 1wmpA1 TYR 364 HA 0.00 0.16 0.99 -0.75 4.56 4.96 1wmpA1 TYR 364 HB2 0.02 0.00 -0.19 -0.04 3.06 2.85 1wmpA1 TYR 364 HB3 0.04 0.02 0.09 -0.04 2.98 3.09 1wmpA1 TYR 364 HD2 0.03 -0.07 -0.24 -0.04 7.15 6.83 1wmpA1 TYR 364 HE2 0.02 -0.01 -0.14 -0.04 6.85 6.68 1wmpA1 THR 365 H -0.31 0.30 0.19 -0.55 8.28 7.91 1wmpA1 THR 365 HA -0.05 0.25 1.00 -0.75 4.39 4.84 1wmpA1 THR 365 HB -0.08 0.00 0.04 -0.04 4.32 4.25 1wmpA1 THR 365 HG23 -0.04 0.00 -0.07 -0.04 1.22 1.07 1wmpA1 ARG 366 H -0.07 0.62 0.40 -0.55 8.46 8.85 1wmpA1 ARG 366 HA -0.13 0.23 0.90 -0.75 4.34 4.58 1wmpA1 ARG 366 HB2 -0.01 -0.13 0.09 -0.04 1.90 1.80 1wmpA1 ARG 366 HB3 -0.03 0.12 0.04 -0.04 1.80 1.89 1wmpA1 ARG 366 HG2 -0.83 -0.15 -0.44 -0.04 1.67 0.21 1wmpA1 ARG 366 HG3 -0.09 0.03 -0.09 -0.04 1.67 1.48 1wmpA1 ARG 366 HD2 -0.09 0.12 -0.19 -0.04 3.22 3.01 1wmpA1 ARG 366 HD3 -0.22 0.08 0.09 -0.04 3.22 3.14 1wmpA1 ARG 367 H -0.01 0.25 0.19 -0.55 8.46 8.34 1wmpA1 ARG 367 HA 0.03 0.09 0.85 -0.75 4.34 4.56 1wmpA1 ARG 367 HB2 0.05 0.00 0.05 -0.04 1.90 1.95 1wmpA1 ARG 367 HB3 0.06 0.06 0.11 -0.04 1.80 1.99 1wmpA1 ARG 367 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.62 1wmpA1 ARG 367 HG3 0.02 0.03 0.02 -0.04 1.67 1.70 1wmpA1 ARG 367 HD2 -0.00 -0.04 -0.16 -0.04 3.22 2.98 1wmpA1 ARG 367 HD3 -0.01 0.01 -0.07 -0.04 3.22 3.11 1wmpA1 ASN 368 H 0.12 0.83 0.17 -0.55 8.53 9.11 1wmpA1 ASN 368 HA 0.19 0.12 0.84 -0.75 4.76 5.16 1wmpA1 ASN 368 HB2 0.19 -0.01 -0.22 -0.04 2.88 2.79 1wmpA1 ASN 368 HB3 0.33 0.24 -0.17 -0.04 2.79 3.14 1wmpA1 ASN 368 HD21 0.32 -0.11 0.03 -0.04 7.03 7.23 1wmpA1 ASN 368 HD22 0.36 0.16 -0.02 -0.04 7.74 8.20 1wmpA1 ARG 369 H 0.34 0.16 0.28 -0.55 8.46 8.70 1wmpA1 ARG 369 HA 0.33 0.24 0.80 -0.75 4.34 4.95 1wmpA1 ARG 369 HB2 0.43 -0.05 -0.02 -0.04 1.90 2.22 1wmpA1 ARG 369 HB3 0.56 0.01 -0.03 -0.04 1.80 2.31 1wmpA1 ARG 369 HG2 0.24 0.02 -0.07 -0.04 1.67 1.81 1wmpA1 ARG 369 HG3 0.20 -0.00 -0.46 -0.04 1.67 1.37 1wmpA1 ARG 369 HD2 0.21 -0.01 -0.10 -0.04 3.22 3.28 1wmpA1 ARG 369 HD3 0.36 -0.03 -0.12 -0.04 3.22 3.38 1wmpA1 ARG 370 H 0.05 0.52 0.30 -0.55 8.46 8.78 1wmpA1 ARG 370 HA -0.28 0.37 1.07 -0.75 4.34 4.75 1wmpA1 ARG 370 HB2 -1.41 -0.00 -0.08 -0.04 1.90 0.37 1wmpA1 ARG 370 HB3 -0.73 -0.05 -0.18 -0.04 1.80 0.81 1wmpA1 ARG 370 HG2 -0.49 -0.12 -0.20 -0.04 1.67 0.83 1wmpA1 ARG 370 HG3 -0.68 0.09 -0.37 -0.04 1.67 0.67 1wmpA1 ARG 370 HD2 -0.82 0.03 -0.15 -0.04 3.22 2.23 1wmpA1 ARG 370 HD3 -0.67 -0.00 -0.17 -0.04 3.22 2.34 1wmpA1 MET 371 H -0.97 0.71 0.40 -0.55 8.47 8.06 1wmpA1 MET 371 HA -1.12 0.06 0.82 -0.75 4.52 3.53 1wmpA1 MET 371 HB2 -2.68 -0.03 -0.00 -0.04 2.15 -0.59 1wmpA1 MET 371 HB3 -1.01 -0.04 0.13 -0.04 2.03 1.06 1wmpA1 MET 371 HG2 -0.65 -0.02 -0.17 -0.04 2.63 1.76 1wmpA1 MET 371 HG3 -0.70 0.07 -0.31 -0.04 2.56 1.58 1wmpA1 MET 371 HE3 -1.09 0.05 -0.14 -0.04 2.10 0.88 1wmpA1 VAL 372 H -0.66 0.76 0.40 -0.55 8.24 8.19 1wmpA1 VAL 372 HA -0.27 0.37 1.25 -0.75 4.13 4.72 1wmpA1 VAL 372 HB -0.92 -0.03 0.07 -0.04 2.12 1.21 1wmpA1 VAL 372 HG13 0.07 -0.00 -0.20 -0.04 0.97 0.80 1wmpA1 VAL 372 HG23 -0.33 0.00 -0.23 -0.04 0.95 0.36 1wmpA1 ILE 373 H -0.18 0.56 0.33 -0.55 8.25 8.42 1wmpA1 ILE 373 HA -0.14 0.33 1.04 -0.75 4.18 4.66 1wmpA1 ILE 373 HB -0.04 -0.06 0.14 -0.04 1.89 1.89 1wmpA1 ILE 373 HG12 -0.27 0.05 -0.11 -0.04 1.49 1.12 1wmpA1 ILE 373 HG13 -0.32 -0.09 -0.53 -0.04 1.21 0.24 1wmpA1 ILE 373 HG23 -0.04 0.00 -0.09 -0.04 0.93 0.76 1wmpA1 ILE 373 HD13 -0.24 -0.01 -0.17 -0.04 0.88 0.42 1wmpA1 SER 374 H -0.02 0.65 0.38 -0.55 8.46 8.92 1wmpA1 SER 374 HA 0.03 0.22 0.96 -0.75 4.49 4.95 1wmpA1 SER 374 HB2 -1.08 0.08 0.15 -0.04 3.95 3.06 1wmpA1 SER 374 HB3 -0.56 -0.09 -0.13 -0.04 3.93 3.11 1wmpA1 PHE 375 H -0.15 0.52 0.48 -0.55 8.34 8.64 1wmpA1 PHE 375 HA 0.07 0.15 0.70 -0.75 4.62 4.78 1wmpA1 PHE 375 HB2 0.11 0.30 0.36 -0.04 3.15 3.88 1wmpA1 PHE 375 HB3 0.10 -0.03 -0.00 -0.04 3.06 3.08 1wmpA1 PHE 375 HD2 0.15 0.09 -0.03 -0.04 7.28 7.45 1wmpA1 PHE 375 HE2 -0.10 0.09 -0.08 -0.04 7.38 7.25 1wmpA1 PHE 375 HZ -0.92 0.07 -0.07 -0.04 7.32 6.36 1wmpA1 PHE 376 H 0.34 0.35 0.32 -0.55 8.34 8.79 1wmpA1 PHE 376 HA -0.08 0.28 1.17 -0.75 4.62 5.23 1wmpA1 PHE 376 HB2 0.04 -0.05 -0.01 -0.04 3.15 3.10 1wmpA1 PHE 376 HB3 0.07 -0.01 -0.04 -0.04 3.06 3.04 1wmpA1 PHE 376 HD2 0.05 0.02 -0.14 -0.04 7.28 7.17 1wmpA1 PHE 376 HE2 0.09 0.01 -0.26 -0.04 7.38 7.17 1wmpA1 PHE 376 HZ 0.01 0.01 -0.15 -0.04 7.32 7.14 1wmpA1 THR 377 H 0.16 0.68 0.41 -0.55 8.28 8.97 1wmpA1 THR 377 HA 0.34 0.27 0.92 -0.75 4.39 5.17 1wmpA1 THR 377 HB 0.40 -0.00 -0.19 -0.04 4.32 4.49 1wmpA1 THR 377 HG23 0.39 -0.02 -0.12 -0.04 1.22 1.44 1wmpA1 THR 378 H 0.30 0.47 0.16 -0.55 8.28 8.66 1wmpA1 THR 378 HA 0.15 0.21 1.12 -0.75 4.39 5.12 1wmpA1 THR 378 HB 0.14 0.02 0.15 -0.04 4.32 4.58 1wmpA1 THR 378 HG23 0.04 -0.02 -0.19 -0.04 1.22 1.01 1wmpA1 ILE 379 H 0.08 0.76 0.09 -0.55 8.25 8.62 1wmpA1 ILE 379 HA -0.14 0.16 0.89 -0.75 4.18 4.34 1wmpA1 ILE 379 HB 0.12 -0.03 0.14 -0.04 1.89 2.08 1wmpA1 ILE 379 HG12 0.29 -0.01 -0.33 -0.04 1.49 1.39 1wmpA1 ILE 379 HG13 0.17 -0.10 -0.11 -0.04 1.21 1.13 1wmpA1 ILE 379 HG23 -0.26 -0.02 -0.05 -0.04 0.93 0.56 1wmpA1 ILE 379 HD13 0.19 0.06 -0.17 -0.04 0.88 0.91 1wmpA1 GLY 380 H -0.13 0.21 -0.02 -0.55 8.43 7.93 1wmpA1 GLY 380 HA2 0.07 0.05 0.33 -0.51 4.01 3.95 1wmpA1 GLY 380 HA3 0.03 -0.01 0.45 -0.51 4.01 3.97 1wmpA1 ASN 381 H -0.39 0.10 0.28 -0.55 8.53 7.98 1wmpA1 ASN 381 HA -0.86 0.07 0.56 -0.75 4.76 3.77 1wmpA1 ASN 381 HB2 -1.51 0.25 0.05 -0.04 2.88 1.63 1wmpA1 ASN 381 HB3 -3.45 -0.08 0.07 -0.04 2.79 -0.72 1wmpA1 ASN 381 HD21 -0.73 -0.13 0.00 -0.04 7.03 6.13 1wmpA1 ASN 381 HD22 -1.07 0.53 -0.06 -0.04 7.74 7.10 1wmpA1 TYR 382 H -0.21 0.31 0.03 -0.55 8.29 7.86 1wmpA1 TYR 382 HA -0.30 0.21 1.01 -0.75 4.56 4.73 1wmpA1 TYR 382 HB2 -0.21 -0.02 0.11 -0.04 3.06 2.90 1wmpA1 TYR 382 HB3 -0.73 -0.02 -0.05 -0.04 2.98 2.15 1wmpA1 TYR 382 HD2 -0.19 0.14 -0.00 -0.04 7.15 7.06 1wmpA1 TYR 382 HE2 -0.02 -0.00 -0.22 -0.04 6.85 6.56 1wmpA1 ASP 383 H -0.16 0.68 0.25 -0.55 8.40 8.62 1wmpA1 ASP 383 HA 0.07 0.24 1.04 -0.75 4.63 5.22 1wmpA1 ASP 383 HB2 0.09 -0.09 -0.10 -0.04 2.71 2.57 1wmpA1 ASP 383 HB3 0.28 0.04 -0.04 -0.04 2.70 2.93 1wmpA1 TYR 384 H 0.20 0.55 0.30 -0.55 8.29 8.80 1wmpA1 TYR 384 HA -0.22 0.41 1.24 -0.75 4.56 5.23 1wmpA1 TYR 384 HB2 0.15 -0.06 0.04 -0.04 3.06 3.15 1wmpA1 TYR 384 HB3 -0.33 0.01 -0.05 -0.04 2.98 2.57 1wmpA1 TYR 384 HD2 -0.04 0.03 -0.15 -0.04 7.15 6.95 1wmpA1 TYR 384 HE2 -0.36 0.00 -0.10 -0.04 6.85 6.35 1wmpA1 GLY 385 H -0.54 0.69 0.45 -0.55 8.43 8.49 1wmpA1 GLY 385 HA2 -1.19 0.24 1.17 -0.51 4.01 3.72 1wmpA1 GLY 385 HA3 -0.96 0.01 0.40 -0.51 4.01 2.95 1wmpA1 PHE 386 H -0.42 0.69 0.42 -0.55 8.34 8.47 1wmpA1 PHE 386 HA -0.33 0.15 1.04 -0.75 4.62 4.73 1wmpA1 PHE 386 HB2 -0.42 -0.03 0.25 -0.04 3.15 2.92 1wmpA1 PHE 386 HB3 0.25 0.01 0.07 -0.04 3.06 3.34 1wmpA1 PHE 386 HD2 -0.29 0.04 -0.08 -0.04 7.28 6.91 1wmpA1 PHE 386 HE2 0.07 -0.01 -0.10 -0.04 7.38 7.29 1wmpA1 PHE 386 HZ 0.07 -0.07 -0.12 -0.04 7.32 7.16 1wmpA1 TYR 387 H -0.78 0.60 0.35 -0.55 8.29 7.91 1wmpA1 TYR 387 HA -0.30 0.27 1.20 -0.75 4.56 4.98 1wmpA1 TYR 387 HB2 -0.79 0.01 0.11 -0.04 3.06 2.34 1wmpA1 TYR 387 HB3 -0.84 0.01 -0.09 -0.04 2.98 2.03 1wmpA1 TYR 387 HD2 -0.22 0.06 -0.27 -0.04 7.15 6.67 1wmpA1 TYR 387 HE2 -0.06 -0.03 -0.11 -0.04 6.85 6.61 1wmpA1 TRP 388 H -0.14 0.70 0.41 -0.55 7.97 8.40 1wmpA1 TRP 388 HA -0.38 0.21 1.14 -0.75 4.62 4.84 1wmpA1 TRP 388 HB2 -0.20 0.02 0.18 -0.04 3.23 3.18 1wmpA1 TRP 388 HB3 -0.21 -0.01 0.02 -0.04 3.23 2.99 1wmpA1 TRP 388 HD1 0.05 0.11 -0.11 -0.04 7.22 7.23 1wmpA1 TRP 388 HE1 0.23 0.06 -0.11 -0.04 10.20 10.34 1wmpA1 TRP 388 HE3 -0.07 0.07 -0.07 -0.04 7.59 7.47 1wmpA1 TRP 388 HZ2 -0.10 -0.11 -0.20 -0.04 7.44 6.99 1wmpA1 TRP 388 HZ3 0.08 -0.02 -0.15 -0.04 7.13 7.00 1wmpA1 TRP 388 HH2 0.02 -0.04 -0.19 -0.04 7.19 6.94 1wmpA1 TYR 389 H -0.19 0.86 0.44 -0.55 8.29 8.85 1wmpA1 TYR 389 HA -0.44 0.48 1.18 -0.75 4.56 5.03 1wmpA1 TYR 389 HB2 -0.33 -0.09 0.00 -0.04 3.06 2.60 1wmpA1 TYR 389 HB3 -0.90 -0.02 -0.07 -0.04 2.98 1.95 1wmpA1 TYR 389 HD2 -0.34 0.03 -0.21 -0.04 7.15 6.59 1wmpA1 TYR 389 HE2 -0.24 -0.01 -0.22 -0.04 6.85 6.34 1wmpA1 LEU 390 H -0.57 0.45 0.34 -0.55 8.37 8.04 1wmpA1 LEU 390 HA -0.53 0.26 0.99 -0.75 4.35 4.31 1wmpA1 LEU 390 HB2 -0.78 -0.13 0.15 -0.04 1.64 0.84 1wmpA1 LEU 390 HB3 -1.84 0.09 0.02 -0.04 1.64 -0.13 1wmpA1 LEU 390 HG -0.55 -0.01 -0.27 -0.04 1.64 0.77 1wmpA1 LEU 390 HD13 -0.53 -0.01 -0.14 -0.04 0.93 0.21 1wmpA1 LEU 390 HD23 -1.12 0.04 -0.05 -0.04 0.89 -0.28 1wmpA1 TYR 391 H 0.36 0.67 0.26 -0.55 8.29 9.03 1wmpA1 TYR 391 HA 0.30 0.33 1.15 -0.75 4.56 5.59 1wmpA1 TYR 391 HB2 0.24 -0.09 0.13 -0.04 3.06 3.30 1wmpA1 TYR 391 HB3 0.21 -0.10 0.14 -0.04 2.98 3.19 1wmpA1 TYR 391 HD2 0.02 0.09 -0.18 -0.04 7.15 7.04 1wmpA1 TYR 391 HE2 -0.86 0.01 -0.19 -0.04 6.85 5.77 1wmpA1 LEU 392 H 0.51 0.32 0.32 -0.55 8.37 8.97 1wmpA1 LEU 392 HA 0.34 0.17 0.45 -0.75 4.35 4.55 1wmpA1 LEU 392 HB2 0.23 -0.07 0.23 -0.04 1.64 1.99 1wmpA1 LEU 392 HB3 0.12 0.05 0.07 -0.04 1.64 1.83 1wmpA1 LEU 392 HG 0.31 0.02 0.23 -0.04 1.64 2.16 1wmpA1 LEU 392 HD13 0.11 0.01 0.09 -0.04 0.93 1.10 1wmpA1 LEU 392 HD23 -0.23 0.01 0.02 -0.04 0.89 0.65 1wmpA1 ASP 393 H 0.29 0.06 -0.09 -0.55 8.40 8.12 1wmpA1 ASP 393 HA 0.03 0.10 0.41 -0.75 4.63 4.41 1wmpA1 ASP 393 HB2 0.03 0.00 0.16 -0.04 2.71 2.86 1wmpA1 ASP 393 HB3 0.10 0.01 0.10 -0.04 2.70 2.87 1wmpA1 GLY 394 H 0.51 0.43 -0.67 -0.55 8.43 8.16 1wmpA1 GLY 394 HA2 0.21 0.08 0.27 -0.51 4.01 4.06 1wmpA1 GLY 394 HA3 -0.01 0.10 0.73 -0.51 4.01 4.33 1wmpA1 THR 395 H 0.43 -0.08 -0.15 -0.55 8.28 7.93 1wmpA1 THR 395 HA 0.40 0.28 0.77 -0.75 4.39 5.08 1wmpA1 THR 395 HB 0.17 -0.13 0.05 -0.04 4.32 4.37 1wmpA1 THR 395 HG23 0.11 0.02 -0.23 -0.04 1.22 1.08 1wmpA1 ILE 396 H 0.35 0.66 0.45 -0.55 8.25 9.16 1wmpA1 ILE 396 HA 0.07 0.30 1.08 -0.75 4.18 4.87 1wmpA1 ILE 396 HB 0.21 -0.09 0.15 -0.04 1.89 2.12 1wmpA1 ILE 396 HG12 -0.02 0.03 -0.10 -0.04 1.49 1.36 1wmpA1 ILE 396 HG13 0.46 0.11 -0.11 -0.04 1.21 1.63 1wmpA1 ILE 396 HG23 0.09 -0.00 -0.05 -0.04 0.93 0.93 1wmpA1 ILE 396 HD13 0.09 -0.02 -0.09 -0.04 0.88 0.82 1wmpA1 GLU 397 H 0.08 0.65 0.39 -0.55 8.60 9.16 1wmpA1 GLU 397 HA -0.10 0.15 1.05 -0.75 4.29 4.64 1wmpA1 GLU 397 HB2 0.15 -0.02 -0.13 -0.04 2.09 2.05 1wmpA1 GLU 397 HB3 0.34 -0.06 -0.04 -0.04 1.99 2.19 1wmpA1 GLU 397 HG2 0.01 -0.03 -0.35 -0.04 2.34 1.94 1wmpA1 GLU 397 HG3 -0.09 0.24 0.10 -0.04 2.34 2.54 1wmpA1 PHE 398 H -0.72 0.60 0.43 -0.55 8.34 8.09 1wmpA1 PHE 398 HA -0.97 0.35 1.19 -0.75 4.62 4.43 1wmpA1 PHE 398 HB2 -1.71 -0.03 0.01 -0.04 3.15 1.38 1wmpA1 PHE 398 HB3 -1.83 -0.06 0.10 -0.04 3.06 1.22 1wmpA1 PHE 398 HD2 -2.00 -0.04 -0.14 -0.04 7.28 5.06 1wmpA1 PHE 398 HE2 -0.39 -0.02 -0.09 -0.04 7.38 6.84 1wmpA1 PHE 398 HZ -0.51 -0.01 -0.02 -0.04 7.32 6.75 1wmpA1 GLU 399 H -1.92 0.65 0.36 -0.55 8.60 7.14 1wmpA1 GLU 399 HA -0.62 0.15 0.88 -0.75 4.29 3.95 1wmpA1 GLU 399 HB2 -0.20 0.02 -0.19 -0.04 2.09 1.68 1wmpA1 GLU 399 HB3 -0.45 -0.03 -0.03 -0.04 1.99 1.45 1wmpA1 GLU 399 HG2 -0.37 -0.00 -0.42 -0.04 2.34 1.51 1wmpA1 GLU 399 HG3 -0.22 0.01 -0.07 -0.04 2.34 2.02 1wmpA1 ALA 400 H -0.44 0.73 0.44 -0.55 8.40 8.59 1wmpA1 ALA 400 HA -0.69 0.31 1.11 -0.75 4.34 4.31 1wmpA1 ALA 400 HB3 -0.74 -0.02 0.11 -0.04 1.41 0.71 1wmpA1 LYS 401 H -0.37 0.70 0.42 -0.55 8.42 8.61 1wmpA1 LYS 401 HA -0.14 0.31 1.05 -0.75 4.32 4.78 1wmpA1 LYS 401 HB2 -0.10 -0.10 0.20 -0.04 1.87 1.83 1wmpA1 LYS 401 HB3 -0.02 0.02 -0.02 -0.04 1.79 1.73 1wmpA1 LYS 401 HG2 -0.24 0.05 -0.21 -0.04 1.46 1.02 1wmpA1 LYS 401 HG3 -0.41 0.01 -0.30 -0.04 1.46 0.72 1wmpA1 LYS 401 HD2 -0.30 -0.02 -0.10 -0.04 1.69 1.24 1wmpA1 LYS 401 HD3 -0.15 0.01 -0.11 -0.04 1.68 1.40 1wmpA1 LYS 401 HE2 -0.35 -0.01 -0.16 -0.04 2.99 2.43 1wmpA1 LYS 401 HE3 -1.20 -0.01 -0.16 -0.04 2.99 1.58 1wmpA1 ALA 402 H -0.08 0.75 0.35 -0.55 8.40 8.88 1wmpA1 ALA 402 HA -0.23 0.18 1.03 -0.75 4.34 4.57 1wmpA1 ALA 402 HB3 -0.24 -0.01 0.05 -0.04 1.41 1.16 1wmpA1 THR 403 H -0.23 0.66 0.39 -0.55 8.28 8.55 1wmpA1 THR 403 HA -0.03 0.21 0.46 -0.75 4.39 4.27 1wmpA1 THR 403 HB 0.01 -0.05 -0.23 -0.04 4.32 4.01 1wmpA1 THR 403 HG23 0.12 -0.00 -0.14 -0.04 1.22 1.16 1wmpA1 GLY 404 H -0.08 0.27 0.20 -0.55 8.43 8.27 1wmpA1 GLY 404 HA2 -0.12 0.01 0.36 -0.51 4.01 3.75 1wmpA1 GLY 404 HA3 -0.06 0.14 1.07 -0.51 4.01 4.65 1wmpA1 VAL 405 H -0.36 0.80 0.31 -0.55 8.24 8.44 1wmpA1 VAL 405 HA -0.16 0.14 0.95 -0.75 4.13 4.30 1wmpA1 VAL 405 HB -0.78 -0.05 0.18 -0.04 2.12 1.43 1wmpA1 VAL 405 HG13 -0.03 0.07 -0.04 -0.04 0.97 0.93 1wmpA1 VAL 405 HG23 -0.09 0.00 0.03 -0.04 0.95 0.85 1wmpA1 VAL 406 H 0.06 0.19 0.02 -0.55 8.24 7.96 1wmpA1 VAL 406 HA -0.29 0.00 0.29 -0.75 4.13 3.38 1wmpA1 VAL 406 HB 0.23 0.04 -0.06 -0.04 2.12 2.29 1wmpA1 VAL 406 HG13 0.23 0.01 -0.09 -0.04 0.97 1.07 1wmpA1 VAL 406 HG23 0.27 0.01 -0.28 -0.04 0.95 0.91 1wmpA1 PHE 407 H -0.05 0.07 0.11 -0.55 8.34 7.92 1wmpA1 PHE 407 HA -0.13 0.02 0.51 -0.75 4.62 4.27 1wmpA1 PHE 407 HB2 -0.16 -0.06 0.12 -0.04 3.15 3.02 1wmpA1 PHE 407 HB3 0.04 0.02 0.08 -0.04 3.06 3.16 1wmpA1 PHE 407 HD2 -0.10 -0.03 -0.07 -0.04 7.28 7.04 1wmpA1 PHE 407 HE2 0.22 -0.04 -0.01 -0.04 7.38 7.51 1wmpA1 PHE 407 HZ 0.44 -0.03 -0.01 -0.04 7.32 7.67 1wmpA1 THR 408 H -0.25 0.07 0.21 -0.55 8.28 7.76 1wmpA1 THR 408 HA 0.04 0.28 1.12 -0.75 4.39 5.08 1wmpA1 THR 408 HB -0.06 0.02 0.22 -0.04 4.32 4.46 1wmpA1 THR 408 HG23 -0.08 0.04 -0.14 -0.04 1.22 1.00 1wmpA1 SER 409 H -0.02 0.65 0.32 -0.55 8.46 8.86 1wmpA1 SER 409 HA -0.09 0.05 0.51 -0.75 4.49 4.21 1wmpA1 SER 409 HB2 -0.10 -0.15 0.13 -0.04 3.95 3.80 1wmpA1 SER 409 HB3 0.02 0.06 -0.21 -0.04 3.93 3.77 1wmpA1 ALA 410 H -0.18 0.01 0.14 -0.55 8.40 7.83 1wmpA1 ALA 410 HA -0.00 0.37 0.86 -0.75 4.34 4.82 1wmpA1 ALA 410 HB3 -0.06 0.00 0.06 -0.04 1.41 1.37 1wmpA1 PHE 411 H 0.15 0.59 -0.01 -0.55 8.34 8.52 1wmpA1 PHE 411 HA -0.03 0.14 0.63 -0.75 4.62 4.61 1wmpA1 PHE 411 HB2 -0.04 0.06 -0.62 -0.04 3.15 2.50 1wmpA1 PHE 411 HB3 -0.01 -0.12 -0.11 -0.04 3.06 2.78 1wmpA1 PHE 411 HD2 -0.01 -0.03 -0.30 -0.04 7.28 6.90 1wmpA1 PHE 411 HE2 0.00 0.11 -0.19 -0.04 7.38 7.25 1wmpA1 PHE 411 HZ 0.01 -0.03 0.01 -0.04 7.32 7.27 1wmpA1 PRO 412 HA 0.04 -0.02 0.35 -0.51 4.44 4.30 1wmpA1 PRO 412 HB2 -0.25 0.28 -0.05 -0.04 2.28 2.22 1wmpA1 PRO 412 HB3 -0.02 0.01 0.02 -0.04 2.02 1.99 1wmpA1 PRO 412 HG2 -0.20 -0.03 0.00 -0.04 2.03 1.76 1wmpA1 PRO 412 HG3 -0.09 0.00 -0.03 -0.04 2.03 1.88 1wmpA1 PRO 412 HD2 -0.81 0.04 -0.05 -0.04 3.68 2.83 1wmpA1 PRO 412 HD3 -0.22 0.36 0.14 -0.04 3.65 3.89 1wmpA1 GLU 413 H 0.01 0.11 0.18 -0.55 8.60 8.34 1wmpA1 GLU 413 HA 0.02 0.02 0.55 -0.75 4.29 4.13 1wmpA1 GLU 413 HB2 0.01 0.04 0.17 -0.04 2.09 2.26 1wmpA1 GLU 413 HB3 -0.02 0.00 0.17 -0.04 1.99 2.10 1wmpA1 GLU 413 HG2 -0.00 0.03 -0.22 -0.04 2.34 2.10 1wmpA1 GLU 413 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 1wmpA1 GLY 414 H 0.02 0.09 0.20 -0.55 8.43 8.19 1wmpA1 GLY 414 HA2 0.00 -0.05 0.33 -0.51 4.01 3.79 1wmpA1 GLY 414 HA3 -0.03 0.18 0.75 -0.51 4.01 4.41 1wmpA1 GLY 415 H -0.15 0.40 -0.10 -0.55 8.43 8.03 1wmpA1 GLY 415 HA2 -0.18 0.01 0.28 -0.51 4.01 3.61 1wmpA1 GLY 415 HA3 0.00 0.09 0.59 -0.51 4.01 4.18 1wmpA1 SER 416 H -0.01 0.31 0.21 -0.55 8.46 8.43 1wmpA1 SER 416 HA -0.11 0.09 0.53 -0.75 4.49 4.24 1wmpA1 SER 416 HB2 -0.33 0.19 -0.11 -0.04 3.95 3.67 1wmpA1 SER 416 HB3 -0.22 0.15 -0.05 -0.04 3.93 3.76 1wmpA1 ASP 417 H -0.05 0.15 0.18 -0.55 8.40 8.12 1wmpA1 ASP 417 HA 0.07 0.23 0.87 -0.75 4.63 5.06 1wmpA1 ASP 417 HB2 0.02 -0.01 0.08 -0.04 2.71 2.75 1wmpA1 ASP 417 HB3 0.07 0.04 0.16 -0.04 2.70 2.93 1wmpA1 ASN 418 H -0.19 -0.03 0.01 -0.55 8.53 7.77 1wmpA1 ASN 418 HA -0.56 0.28 0.92 -0.75 4.76 4.65 1wmpA1 ASN 418 HB2 -0.14 -0.11 0.11 -0.04 2.88 2.70 1wmpA1 ASN 418 HB3 -0.09 0.26 0.21 -0.04 2.79 3.13 1wmpA1 ASN 418 HD21 0.07 -0.07 -0.04 -0.04 7.03 6.95 1wmpA1 ASN 418 HD22 0.12 0.10 0.07 -0.04 7.74 7.99 1wmpA1 ILE 419 H -0.45 0.21 -0.11 -0.55 8.25 7.35 1wmpA1 ILE 419 HA -0.30 0.23 0.71 -0.75 4.18 4.06 1wmpA1 ILE 419 HB -0.08 -0.06 -0.09 -0.04 1.89 1.62 1wmpA1 ILE 419 HG12 -0.07 0.07 -0.16 -0.04 1.49 1.30 1wmpA1 ILE 419 HG13 -0.19 -0.23 -0.71 -0.04 1.21 0.05 1wmpA1 ILE 419 HG23 0.16 0.07 -0.32 -0.04 0.93 0.80 1wmpA1 ILE 419 HD13 -0.11 0.02 -0.08 -0.04 0.88 0.67 1wmpA1 SER 420 H 0.23 0.55 0.14 -0.55 8.46 8.83 1wmpA1 SER 420 HA 0.27 0.14 0.86 -0.75 4.49 5.00 1wmpA1 SER 420 HB2 0.15 0.04 0.02 -0.04 3.95 4.12 1wmpA1 SER 420 HB3 0.48 -0.05 -0.06 -0.04 3.93 4.25 1wmpA1 GLN 421 H -0.26 0.13 0.11 -0.55 8.47 7.90 1wmpA1 GLN 421 HA -0.45 0.28 0.91 -0.75 4.36 4.35 1wmpA1 GLN 421 HB2 -1.86 -0.06 0.01 -0.04 2.15 0.21 1wmpA1 GLN 421 HB3 -0.52 -0.03 0.05 -0.04 2.02 1.48 1wmpA1 GLN 421 HG2 -0.35 0.10 -0.07 -0.04 2.40 2.04 1wmpA1 GLN 421 HG3 -0.65 0.02 -0.05 -0.04 2.39 1.67 1wmpA1 GLN 421 HE21 -0.13 -0.04 -0.04 -0.04 6.97 6.73 1wmpA1 GLN 421 HE22 -0.44 0.01 -0.04 -0.04 7.69 7.18 1wmpA1 LEU 422 H -0.25 0.69 0.24 -0.55 8.37 8.51 1wmpA1 LEU 422 HA -0.09 0.08 0.63 -0.75 4.35 4.22 1wmpA1 LEU 422 HB2 -0.65 0.03 -0.13 -0.04 1.64 0.85 1wmpA1 LEU 422 HB3 -0.31 -0.01 -0.10 -0.04 1.64 1.17 1wmpA1 LEU 422 HG -0.12 -0.00 -0.40 -0.04 1.64 1.08 1wmpA1 LEU 422 HD13 -0.18 0.01 -0.30 -0.04 0.93 0.42 1wmpA1 LEU 422 HD23 0.08 -0.01 -0.45 -0.04 0.89 0.47 1wmpA1 ALA 423 H -0.27 0.35 0.21 -0.55 8.40 8.15 1wmpA1 ALA 423 HA -0.08 0.12 0.48 -0.75 4.34 4.11 1wmpA1 ALA 423 HB3 -0.16 0.04 -0.05 -0.04 1.41 1.20 1wmpA1 PRO 424 HA -0.02 -0.00 0.49 -0.51 4.44 4.39 1wmpA1 PRO 424 HB2 0.01 -0.01 0.18 -0.04 2.28 2.42 1wmpA1 PRO 424 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1wmpA1 PRO 424 HG2 0.01 0.04 0.11 -0.04 2.03 2.15 1wmpA1 PRO 424 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 1wmpA1 PRO 424 HD2 -0.00 0.11 0.21 -0.04 3.68 3.96 1wmpA1 PRO 424 HD3 -0.01 0.16 0.20 -0.04 3.65 3.96 1wmpA1 GLY 425 H 0.03 0.12 0.24 -0.55 8.43 8.27 1wmpA1 GLY 425 HA2 0.12 0.05 0.41 -0.51 4.01 4.08 1wmpA1 GLY 425 HA3 0.05 0.08 0.45 -0.51 4.01 4.09 1wmpA1 LEU 426 H -0.08 0.39 -0.61 -0.55 8.37 7.53 1wmpA1 LEU 426 HA -0.08 0.27 0.95 -0.75 4.35 4.75 1wmpA1 LEU 426 HB2 -0.21 0.10 -0.06 -0.04 1.64 1.42 1wmpA1 LEU 426 HB3 -0.35 -0.24 0.04 -0.04 1.64 1.04 1wmpA1 LEU 426 HG -0.52 -0.01 -0.28 -0.04 1.64 0.79 1wmpA1 LEU 426 HD13 -0.24 0.11 0.07 -0.04 0.93 0.84 1wmpA1 LEU 426 HD23 -1.57 -0.01 -0.13 -0.04 0.89 -0.86 1wmpA1 GLY 427 H -0.02 0.77 0.15 -0.55 8.43 8.79 1wmpA1 GLY 427 HA2 0.07 0.29 0.90 -0.51 4.01 4.76 1wmpA1 GLY 427 HA3 0.16 0.00 -0.09 -0.51 4.01 3.57 1wmpA1 ALA 428 H 0.13 0.42 0.12 -0.55 8.40 8.52 1wmpA1 ALA 428 HA 0.13 0.33 0.82 -0.75 4.34 4.87 1wmpA1 ALA 428 HB3 0.16 -0.01 -0.11 -0.04 1.41 1.41 1wmpA1 PRO 429 HA 0.05 0.06 0.61 -0.51 4.44 4.65 1wmpA1 PRO 429 HB2 0.48 0.03 0.01 -0.04 2.28 2.77 1wmpA1 PRO 429 HB3 0.18 -0.06 0.07 -0.04 2.02 2.16 1wmpA1 PRO 429 HG2 0.20 0.05 -0.12 -0.04 2.03 2.12 1wmpA1 PRO 429 HG3 0.09 -0.05 -0.08 -0.04 2.03 1.94 1wmpA1 PRO 429 HD2 0.30 0.37 0.06 -0.04 3.68 4.37 1wmpA1 PRO 429 HD3 0.14 0.10 -0.18 -0.04 3.65 3.66 1wmpA1 PHE 430 H 0.01 0.52 0.29 -0.55 8.34 8.60 1wmpA1 PHE 430 HA 0.03 0.21 0.56 -0.75 4.62 4.67 1wmpA1 PHE 430 HB2 0.06 -0.07 0.09 -0.04 3.15 3.18 1wmpA1 PHE 430 HB3 -0.16 0.03 0.10 -0.04 3.06 2.98 1wmpA1 PHE 430 HD2 0.24 0.06 -0.00 -0.04 7.28 7.53 1wmpA1 PHE 430 HE2 0.20 0.10 -0.17 -0.04 7.38 7.46 1wmpA1 PHE 430 HZ 0.14 0.02 -0.26 -0.04 7.32 7.19 1wmpA1 HIS 431 H -0.41 0.54 0.41 -0.55 8.41 8.41 1wmpA1 HIS 431 HA -0.31 0.04 0.65 -0.75 4.63 4.26 1wmpA1 HIS 431 HB2 -1.04 0.05 0.02 -0.04 3.26 2.26 1wmpA1 HIS 431 HB3 -1.18 0.05 -0.12 -0.04 3.20 1.90 1wmpA1 HIS 431 HD2 -0.91 0.04 -0.27 -0.04 6.97 5.78 1wmpA1 HIS 431 HE1 0.24 -0.03 -0.11 -0.04 7.75 7.81 1wmpA1 GLN 432 H -0.38 0.54 0.32 -0.55 8.47 8.41 1wmpA1 GLN 432 HA -0.48 0.20 1.07 -0.75 4.36 4.39 1wmpA1 GLN 432 HB2 -0.27 -0.05 0.06 -0.04 2.15 1.85 1wmpA1 GLN 432 HB3 -0.27 0.04 0.02 -0.04 2.02 1.77 1wmpA1 GLN 432 HG2 -0.27 0.02 0.00 -0.04 2.40 2.11 1wmpA1 GLN 432 HG3 -0.25 -0.08 -0.33 -0.04 2.39 1.68 1wmpA1 GLN 432 HE21 -0.09 0.51 -0.22 -0.04 6.97 7.13 1wmpA1 GLN 432 HE22 -0.13 -0.02 -0.21 -0.04 7.69 7.29 1wmpA1 HIS 433 H -0.29 0.68 0.30 -0.55 8.41 8.55 1wmpA1 HIS 433 HA -0.38 0.19 0.91 -0.75 4.63 4.59 1wmpA1 HIS 433 HB2 -0.26 -0.11 0.24 -0.04 3.26 3.10 1wmpA1 HIS 433 HB3 -0.42 -0.02 0.02 -0.04 3.20 2.74 1wmpA1 HIS 433 HD2 -0.80 -0.01 -0.20 -0.04 6.97 5.91 1wmpA1 HIS 433 HE1 -0.89 -0.01 -0.10 -0.04 7.75 6.71 1wmpA1 ILE 434 H -0.43 0.80 0.28 -0.55 8.25 8.35 1wmpA1 ILE 434 HA -0.28 0.20 1.17 -0.75 4.18 4.52 1wmpA1 ILE 434 HB -0.27 -0.05 0.11 -0.04 1.89 1.63 1wmpA1 ILE 434 HG12 -0.18 0.07 -0.32 -0.04 1.49 1.01 1wmpA1 ILE 434 HG13 -0.26 -0.07 -0.30 -0.04 1.21 0.53 1wmpA1 ILE 434 HG23 -0.17 0.01 -0.20 -0.04 0.93 0.53 1wmpA1 ILE 434 HD13 -0.19 0.01 -0.21 -0.04 0.88 0.45 1wmpA1 PHE 435 H -0.31 0.81 0.46 -0.55 8.34 8.76 1wmpA1 PHE 435 HA -0.19 0.15 1.10 -0.75 4.62 4.93 1wmpA1 PHE 435 HB2 -1.74 0.03 0.07 -0.04 3.15 1.47 1wmpA1 PHE 435 HB3 -0.38 -0.03 0.09 -0.04 3.06 2.70 1wmpA1 PHE 435 HD2 -0.33 0.12 0.05 -0.04 7.28 7.07 1wmpA1 PHE 435 HE2 -0.36 0.01 -0.08 -0.04 7.38 6.91 1wmpA1 PHE 435 HZ -0.30 0.01 -0.13 -0.04 7.32 6.86 1wmpA1 SER 436 H 0.03 0.51 0.31 -0.55 8.46 8.77 1wmpA1 SER 436 HA 0.12 0.38 0.94 -0.75 4.49 5.17 1wmpA1 SER 436 HB2 -0.16 0.02 -0.18 -0.04 3.95 3.60 1wmpA1 SER 436 HB3 -0.21 -0.15 0.10 -0.04 3.93 3.64 1wmpA1 ALA 437 H 0.23 0.75 0.30 -0.55 8.40 9.12 1wmpA1 ALA 437 HA 0.14 0.19 1.06 -0.75 4.34 4.97 1wmpA1 ALA 437 HB3 0.14 -0.01 0.07 -0.04 1.41 1.57 1wmpA1 ARG 438 H -0.00 0.76 0.46 -0.55 8.46 9.13 1wmpA1 ARG 438 HA -0.48 0.19 0.93 -0.75 4.34 4.22 1wmpA1 ARG 438 HB2 -0.33 -0.05 0.04 -0.04 1.90 1.52 1wmpA1 ARG 438 HB3 -0.24 -0.04 0.19 -0.04 1.80 1.67 1wmpA1 ARG 438 HG2 -0.59 -0.05 -0.27 -0.04 1.67 0.72 1wmpA1 ARG 438 HG3 -1.76 -0.01 -0.12 -0.04 1.67 -0.26 1wmpA1 ARG 438 HD2 -0.53 0.11 -0.04 -0.04 3.22 2.72 1wmpA1 ARG 438 HD3 -0.32 -0.06 -0.02 -0.04 3.22 2.78 1wmpA1 LEU 439 H -0.34 0.94 0.34 -0.55 8.37 8.77 1wmpA1 LEU 439 HA -0.13 0.26 1.13 -0.75 4.35 4.86 1wmpA1 LEU 439 HB2 -0.08 -0.06 0.26 -0.04 1.64 1.72 1wmpA1 LEU 439 HB3 -0.03 -0.02 0.01 -0.04 1.64 1.55 1wmpA1 LEU 439 HG -0.06 0.08 -0.23 -0.04 1.64 1.39 1wmpA1 LEU 439 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 1wmpA1 LEU 439 HD23 0.21 0.02 -0.18 -0.04 0.89 0.90 1wmpA1 ASP 440 H -0.16 0.75 0.26 -0.55 8.40 8.70 1wmpA1 ASP 440 HA -0.08 0.11 0.79 -0.75 4.63 4.70 1wmpA1 ASP 440 HB2 -0.08 0.03 0.08 -0.04 2.71 2.69 1wmpA1 ASP 440 HB3 -0.08 -0.12 0.28 -0.04 2.70 2.74 1wmpA1 MET 441 H -0.02 0.33 0.36 -0.55 8.47 8.59 1wmpA1 MET 441 HA -0.04 -0.01 0.41 -0.75 4.52 4.13 1wmpA1 MET 441 HB2 0.03 0.06 0.09 -0.04 2.15 2.29 1wmpA1 MET 441 HB3 0.00 -0.03 0.10 -0.04 2.03 2.06 1wmpA1 MET 441 HG2 -0.01 0.08 0.12 -0.04 2.63 2.78 1wmpA1 MET 441 HG3 0.02 -0.01 0.01 -0.04 2.56 2.54 1wmpA1 MET 441 HE3 -0.02 0.02 -0.01 -0.04 2.10 2.05 1wmpA1 ALA 442 H -0.07 0.56 0.10 -0.55 8.40 8.44 1wmpA1 ALA 442 HA -0.15 0.24 0.26 -0.75 4.34 3.93 1wmpA1 ALA 442 HB3 -0.36 -0.04 -0.26 -0.04 1.41 0.72 1wmpA1 ILE 443 H -0.02 0.07 -0.04 -0.55 8.25 7.72 1wmpA1 ILE 443 HA 0.02 0.08 0.49 -0.75 4.18 4.01 1wmpA1 ILE 443 HB 0.07 0.03 -0.08 -0.04 1.89 1.87 1wmpA1 ILE 443 HG12 0.01 -0.12 0.04 -0.04 1.49 1.38 1wmpA1 ILE 443 HG13 0.08 0.10 -0.14 -0.04 1.21 1.21 1wmpA1 ILE 443 HG23 0.25 0.01 -0.20 -0.04 0.93 0.96 1wmpA1 ILE 443 HD13 -0.09 0.00 -0.01 -0.04 0.88 0.75 1wmpA1 ASP 444 H 0.11 0.85 0.37 -0.55 8.40 9.18 1wmpA1 ASP 444 HA 0.01 -0.02 0.37 -0.75 4.63 4.24 1wmpA1 ASP 444 HB2 0.03 0.05 -0.42 -0.04 2.71 2.34 1wmpA1 ASP 444 HB3 -0.04 -0.05 0.25 -0.04 2.70 2.82 1wmpA1 GLY 445 H -0.14 0.37 -0.61 -0.55 8.43 7.50 1wmpA1 GLY 445 HA2 -0.28 -0.04 0.19 -0.51 4.01 3.38 1wmpA1 GLY 445 HA3 -0.09 0.19 0.76 -0.51 4.01 4.36 1wmpA1 PHE 446 H -0.04 0.10 0.04 -0.55 8.34 7.89 1wmpA1 PHE 446 HA -0.02 0.20 0.47 -0.75 4.62 4.52 1wmpA1 PHE 446 HB2 -0.03 -0.02 0.04 -0.04 3.15 3.11 1wmpA1 PHE 446 HB3 -0.04 -0.04 0.07 -0.04 3.06 3.01 1wmpA1 PHE 446 HD2 -0.07 0.08 0.05 -0.04 7.28 7.30 1wmpA1 PHE 446 HE2 -0.10 0.00 -0.04 -0.04 7.38 7.20 1wmpA1 PHE 446 HZ -0.09 0.01 -0.05 -0.04 7.32 7.15 1wmpA1 THR 447 H 0.07 0.06 -0.38 -0.55 8.28 7.49 1wmpA1 THR 447 HA 0.08 0.06 0.22 -0.75 4.39 4.00 1wmpA1 THR 447 HB 0.04 -0.01 0.07 -0.04 4.32 4.38 1wmpA1 THR 447 HG23 0.04 0.06 -0.15 -0.04 1.22 1.13 1wmpA1 ASN 448 H 0.08 0.72 0.30 -0.55 8.53 9.09 1wmpA1 ASN 448 HA 0.06 0.40 1.20 -0.75 4.76 5.66 1wmpA1 ASN 448 HB2 0.07 -0.03 0.05 -0.04 2.88 2.93 1wmpA1 ASN 448 HB3 0.06 -0.04 0.15 -0.04 2.79 2.92 1wmpA1 ASN 448 HD21 0.01 0.26 -0.39 -0.04 7.03 6.87 1wmpA1 ASN 448 HD22 0.04 0.33 -0.75 -0.04 7.74 7.32 1wmpA1 ARG 449 H 0.07 0.54 0.46 -0.55 8.46 8.98 1wmpA1 ARG 449 HA 0.07 0.30 0.82 -0.75 4.34 4.77 1wmpA1 ARG 449 HB2 0.06 0.04 0.17 -0.04 1.90 2.12 1wmpA1 ARG 449 HB3 0.05 -0.08 -0.05 -0.04 1.80 1.68 1wmpA1 ARG 449 HG2 0.05 0.05 -0.08 -0.04 1.67 1.66 1wmpA1 ARG 449 HG3 0.06 -0.00 -0.35 -0.04 1.67 1.34 1wmpA1 ARG 449 HD2 0.04 -0.01 -0.12 -0.04 3.22 3.09 1wmpA1 ARG 449 HD3 0.04 0.00 -0.13 -0.04 3.22 3.09 1wmpA1 VAL 450 H 0.08 0.28 0.26 -0.55 8.24 8.32 1wmpA1 VAL 450 HA 0.11 0.43 1.26 -0.75 4.13 5.18 1wmpA1 VAL 450 HB 0.11 -0.02 0.10 -0.04 2.12 2.27 1wmpA1 VAL 450 HG13 0.19 -0.00 -0.20 -0.04 0.97 0.92 1wmpA1 VAL 450 HG23 0.09 -0.01 -0.15 -0.04 0.95 0.84 1wmpA1 GLU 451 H 0.13 0.62 0.38 -0.55 8.60 9.18 1wmpA1 GLU 451 HA 0.09 0.31 0.96 -0.75 4.29 4.90 1wmpA1 GLU 451 HB2 0.05 -0.04 0.01 -0.04 2.09 2.07 1wmpA1 GLU 451 HB3 0.04 -0.05 -0.20 -0.04 1.99 1.74 1wmpA1 GLU 451 HG2 0.05 -0.02 -0.29 -0.04 2.34 2.04 1wmpA1 GLU 451 HG3 0.06 0.02 -0.30 -0.04 2.34 2.08 1wmpA1 GLU 452 H 0.08 0.60 0.33 -0.55 8.60 9.07 1wmpA1 GLU 452 HA -0.19 0.19 0.90 -0.75 4.29 4.44 1wmpA1 GLU 452 HB2 0.23 0.01 0.10 -0.04 2.09 2.38 1wmpA1 GLU 452 HB3 0.03 -0.06 0.21 -0.04 1.99 2.12 1wmpA1 GLU 452 HG2 -0.20 -0.01 -0.16 -0.04 2.34 1.94 1wmpA1 GLU 452 HG3 -0.54 0.06 0.03 -0.04 2.34 1.85 1wmpA1 GLU 453 H -0.35 0.75 0.40 -0.55 8.60 8.85 1wmpA1 GLU 453 HA -0.09 0.40 1.26 -0.75 4.29 5.10 1wmpA1 GLU 453 HB2 -0.08 -0.07 -0.08 -0.04 2.09 1.82 1wmpA1 GLU 453 HB3 -0.16 -0.05 0.09 -0.04 1.99 1.83 1wmpA1 GLU 453 HG2 -0.08 0.05 -0.37 -0.04 2.34 1.90 1wmpA1 GLU 453 HG3 -0.05 0.02 -0.09 -0.04 2.34 2.18 1wmpA1 ASP 454 H -0.08 0.50 0.34 -0.55 8.40 8.61 1wmpA1 ASP 454 HA -0.13 0.23 0.92 -0.75 4.63 4.90 1wmpA1 ASP 454 HB2 -0.05 -0.07 0.06 -0.04 2.71 2.61 1wmpA1 ASP 454 HB3 -0.05 0.15 0.06 -0.04 2.70 2.81 1wmpA1 VAL 455 H -0.06 0.75 0.29 -0.55 8.24 8.67 1wmpA1 VAL 455 HA 0.02 0.09 0.73 -0.75 4.13 4.21 1wmpA1 VAL 455 HB -0.05 -0.04 0.07 -0.04 2.12 2.05 1wmpA1 VAL 455 HG13 -0.04 -0.00 -0.12 -0.04 0.97 0.77 1wmpA1 VAL 455 HG23 -0.04 0.03 -0.01 -0.04 0.95 0.89 1wmpA1 VAL 456 H 0.08 0.77 0.08 -0.55 8.24 8.62 1wmpA1 VAL 456 HA 0.01 0.16 0.92 -0.75 4.13 4.47 1wmpA1 VAL 456 HB 0.04 -0.15 -0.26 -0.04 2.12 1.70 1wmpA1 VAL 456 HG13 0.02 0.01 -0.22 -0.04 0.97 0.75 1wmpA1 VAL 456 HG23 0.01 0.03 -0.35 -0.04 0.95 0.59 1wmpA1 ARG 457 H 0.02 0.14 0.08 -0.55 8.46 8.14 1wmpA1 ARG 457 HA 0.08 0.12 0.68 -0.75 4.34 4.46 1wmpA1 ARG 457 HB2 0.01 -0.04 0.04 -0.04 1.90 1.87 1wmpA1 ARG 457 HB3 0.02 0.07 0.04 -0.04 1.80 1.89 1wmpA1 ARG 457 HG2 -0.03 0.05 -0.02 -0.04 1.67 1.63 1wmpA1 ARG 457 HG3 -0.02 -0.02 -0.03 -0.04 1.67 1.56 1wmpA1 ARG 457 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.15 1wmpA1 ARG 457 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.12 1wmpA1 GLN 458 H 0.07 0.36 0.21 -0.55 8.47 8.55 1wmpA1 GLN 458 HA 0.03 0.13 0.86 -0.75 4.36 4.62 1wmpA1 GLN 458 HB2 0.05 0.19 -0.16 -0.04 2.15 2.19 1wmpA1 GLN 458 HB3 0.02 0.03 -0.12 -0.04 2.02 1.92 1wmpA1 GLN 458 HG2 0.02 0.03 -0.18 -0.04 2.40 2.23 1wmpA1 GLN 458 HG3 0.05 -0.02 -0.51 -0.04 2.39 1.87 1wmpA1 GLN 458 HE21 -0.01 -0.01 -0.12 -0.04 6.97 6.78 1wmpA1 GLN 458 HE22 0.00 0.04 -0.13 -0.04 7.69 7.56 1wmpA1 THR 459 H 0.01 0.12 0.07 -0.55 8.28 7.94 1wmpA1 THR 459 HA 0.01 0.10 0.66 -0.75 4.39 4.41 1wmpA1 THR 459 HB 0.01 -0.01 0.03 -0.04 4.32 4.31 1wmpA1 THR 459 HG23 0.01 0.07 -0.00 -0.04 1.22 1.26 1wmpA1 MET 460 H 0.01 0.10 0.17 -0.55 8.47 8.20 1wmpA1 MET 460 HA 0.01 0.10 0.51 -0.75 4.52 4.39 1wmpA1 MET 460 HB2 0.01 0.03 0.15 -0.04 2.15 2.29 1wmpA1 MET 460 HB3 0.01 -0.04 0.11 -0.04 2.03 2.06 1wmpA1 MET 460 HG2 0.01 -0.04 -0.13 -0.04 2.63 2.43 1wmpA1 MET 460 HG3 0.01 -0.07 -0.13 -0.04 2.56 2.33 1wmpA1 MET 460 HE3 0.01 -0.03 -0.26 -0.04 2.10 1.78 1wmpA1 GLY 461 H 0.00 0.46 -0.03 -0.55 8.43 8.31 1wmpA1 GLY 461 HA2 0.00 0.00 0.20 -0.51 4.01 3.70 1wmpA1 GLY 461 HA3 0.00 0.20 0.54 -0.51 4.01 4.25 1wmpA1 PRO 462 HA -0.00 -0.06 0.45 -0.51 4.44 4.32 1wmpA1 PRO 462 HB2 -0.00 0.06 0.09 -0.04 2.28 2.39 1wmpA1 PRO 462 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 1wmpA1 PRO 462 HG2 0.00 0.07 0.08 -0.04 2.03 2.14 1wmpA1 PRO 462 HG3 0.00 0.02 0.09 -0.04 2.03 2.10 1wmpA1 PRO 462 HD2 0.00 0.17 0.15 -0.04 3.68 3.96 1wmpA1 PRO 462 HD3 0.00 0.13 0.19 -0.04 3.65 3.92 1wmpA1 GLY 463 H -0.00 0.08 0.22 -0.55 8.43 8.18 1wmpA1 GLY 463 HA2 -0.01 -0.01 0.39 -0.51 4.01 3.88 1wmpA1 GLY 463 HA3 -0.00 0.19 0.61 -0.51 4.01 4.30 1wmpA1 ASN 464 H -0.00 0.68 -0.30 -0.55 8.53 8.36 1wmpA1 ASN 464 HA -0.00 0.03 0.58 -0.75 4.76 4.62 1wmpA1 ASN 464 HB2 -0.00 0.14 -0.22 -0.04 2.88 2.76 1wmpA1 ASN 464 HB3 0.00 0.19 -0.05 -0.04 2.79 2.89 1wmpA1 ASN 464 HD21 0.02 0.07 -0.29 -0.04 7.03 6.79 1wmpA1 ASN 464 HD22 0.01 0.43 -0.46 -0.04 7.74 7.68 1wmpA1 GLU 465 H -0.00 0.11 0.10 -0.55 8.60 8.26 1wmpA1 GLU 465 HA 0.00 0.08 0.42 -0.75 4.29 4.04 1wmpA1 GLU 465 HB2 0.00 -0.02 0.08 -0.04 2.09 2.12 1wmpA1 GLU 465 HB3 0.00 0.06 0.02 -0.04 1.99 2.04 1wmpA1 GLU 465 HG2 -0.00 0.05 0.02 -0.04 2.34 2.37 1wmpA1 GLU 465 HG3 0.00 0.03 -0.03 -0.04 2.34 2.30 1wmpA1 ARG 466 H 0.00 0.02 -0.22 -0.55 8.46 7.71 1wmpA1 ARG 466 HA 0.01 0.23 0.72 -0.75 4.34 4.54 1wmpA1 ARG 466 HB2 0.00 -0.06 0.04 -0.04 1.90 1.84 1wmpA1 ARG 466 HB3 0.01 0.07 0.07 -0.04 1.80 1.91 1wmpA1 ARG 466 HG2 0.01 0.07 0.01 -0.04 1.67 1.71 1wmpA1 ARG 466 HG3 0.00 -0.07 -0.09 -0.04 1.67 1.47 1wmpA1 ARG 466 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 1wmpA1 ARG 466 HD3 0.01 0.03 -0.00 -0.04 3.22 3.22 1wmpA1 GLY 467 H 0.01 0.31 -0.29 -0.55 8.43 7.92 1wmpA1 GLY 467 HA2 0.02 0.07 0.26 -0.51 4.01 3.85 1wmpA1 GLY 467 HA3 0.02 0.07 0.38 -0.51 4.01 3.97 1wmpA1 ASN 468 H 0.02 -0.11 -0.22 -0.55 8.53 7.68 1wmpA1 ASN 468 HA 0.06 0.27 0.81 -0.75 4.76 5.14 1wmpA1 ASN 468 HB2 0.04 0.02 0.05 -0.04 2.88 2.96 1wmpA1 ASN 468 HB3 0.03 0.04 -0.09 -0.04 2.79 2.73 1wmpA1 ASN 468 HD21 -0.02 -0.02 -0.10 -0.04 7.03 6.85 1wmpA1 ASN 468 HD22 0.01 0.04 -0.11 -0.04 7.74 7.63 1wmpA1 ALA 469 H 0.02 -0.10 -0.04 -0.55 8.40 7.74 1wmpA1 ALA 469 HA -0.05 0.10 0.49 -0.75 4.34 4.13 1wmpA1 ALA 469 HB3 -0.02 0.00 0.03 -0.04 1.41 1.38 1wmpA1 PHE 470 H -0.25 0.31 0.27 -0.55 8.34 8.11 1wmpA1 PHE 470 HA -0.01 0.07 0.59 -0.75 4.62 4.52 1wmpA1 PHE 470 HB2 -0.01 0.05 0.13 -0.04 3.15 3.28 1wmpA1 PHE 470 HB3 -0.01 0.08 -0.10 -0.04 3.06 2.99 1wmpA1 PHE 470 HD2 -0.01 0.15 -0.14 -0.04 7.28 7.24 1wmpA1 PHE 470 HE2 -0.01 -0.01 -0.04 -0.04 7.38 7.28 1wmpA1 PHE 470 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.22 1wmpA1 SER 471 H 0.17 0.84 0.28 -0.55 8.46 9.21 1wmpA1 SER 471 HA -0.02 0.17 0.89 -0.75 4.49 4.77 1wmpA1 SER 471 HB2 -0.01 -0.04 -0.16 -0.04 3.95 3.70 1wmpA1 SER 471 HB3 0.03 0.04 0.04 -0.04 3.93 3.99 1wmpA1 ARG 472 H 0.02 0.35 0.28 -0.55 8.46 8.55 1wmpA1 ARG 472 HA 0.03 0.21 0.85 -0.75 4.34 4.67 1wmpA1 ARG 472 HB2 0.01 0.08 0.02 -0.04 1.90 1.98 1wmpA1 ARG 472 HB3 0.05 -0.00 -0.21 -0.04 1.80 1.60 1wmpA1 ARG 472 HG2 0.01 -0.08 -0.02 -0.04 1.67 1.53 1wmpA1 ARG 472 HG3 -0.00 0.01 -0.32 -0.04 1.67 1.32 1wmpA1 ARG 472 HD2 0.01 -0.02 -0.09 -0.04 3.22 3.08 1wmpA1 ARG 472 HD3 0.00 -0.02 -0.09 -0.04 3.22 3.07 1wmpA1 LYS 473 H -0.02 0.65 0.33 -0.55 8.42 8.83 1wmpA1 LYS 473 HA -0.00 0.12 0.83 -0.75 4.32 4.51 1wmpA1 LYS 473 HB2 -0.00 0.01 0.05 -0.04 1.87 1.89 1wmpA1 LYS 473 HB3 -0.00 0.01 -0.16 -0.04 1.79 1.59 1wmpA1 LYS 473 HG2 -0.02 0.07 -0.01 -0.04 1.46 1.46 1wmpA1 LYS 473 HG3 -0.02 -0.01 -0.18 -0.04 1.46 1.21 1wmpA1 LYS 473 HD2 -0.00 0.00 -0.08 -0.04 1.69 1.56 1wmpA1 LYS 473 HD3 -0.00 -0.01 -0.09 -0.04 1.68 1.54 1wmpA1 LYS 473 HE2 -0.02 0.03 -0.07 -0.04 2.99 2.89 1wmpA1 LYS 473 HE3 -0.02 -0.01 -0.07 -0.04 2.99 2.85 1wmpA1 ARG 474 H -0.00 0.21 0.18 -0.55 8.46 8.29 1wmpA1 ARG 474 HA -0.02 0.44 1.06 -0.75 4.34 5.06 1wmpA1 ARG 474 HB2 0.00 -0.02 0.03 -0.04 1.90 1.88 1wmpA1 ARG 474 HB3 0.01 -0.02 -0.13 -0.04 1.80 1.62 1wmpA1 ARG 474 HG2 -0.02 0.06 -0.20 -0.04 1.67 1.47 1wmpA1 ARG 474 HG3 -0.01 -0.08 -0.39 -0.04 1.67 1.14 1wmpA1 ARG 474 HD2 0.00 0.00 -0.12 -0.04 3.22 3.06 1wmpA1 ARG 474 HD3 0.01 0.00 -0.15 -0.04 3.22 3.04 1wmpA1 THR 475 H 0.01 0.52 0.26 -0.55 8.28 8.52 1wmpA1 THR 475 HA 0.02 0.16 1.03 -0.75 4.39 4.85 1wmpA1 THR 475 HB 0.03 -0.04 0.17 -0.04 4.32 4.44 1wmpA1 THR 475 HG23 0.03 0.04 -0.07 -0.04 1.22 1.17 1wmpA1 VAL 476 H 0.03 0.14 0.13 -0.55 8.24 8.00 1wmpA1 VAL 476 HA 0.06 0.20 0.63 -0.75 4.13 4.27 1wmpA1 VAL 476 HB 0.04 -0.05 0.06 -0.04 2.12 2.13 1wmpA1 VAL 476 HG13 0.05 0.01 -0.22 -0.04 0.97 0.76 1wmpA1 VAL 476 HG23 0.03 0.01 -0.05 -0.04 0.95 0.90 1wmpA1 LEU 477 H 0.08 0.70 0.37 -0.55 8.37 8.97 1wmpA1 LEU 477 HA 0.06 0.08 0.68 -0.75 4.35 4.42 1wmpA1 LEU 477 HB2 0.08 -0.05 0.15 -0.04 1.64 1.78 1wmpA1 LEU 477 HB3 0.07 0.03 -0.08 -0.04 1.64 1.61 1wmpA1 LEU 477 HG 0.14 0.07 -0.02 -0.04 1.64 1.79 1wmpA1 LEU 477 HD13 0.12 -0.02 -0.06 -0.04 0.93 0.92 1wmpA1 LEU 477 HD23 0.10 0.06 -0.09 -0.04 0.89 0.92 1wmpA1 THR 478 H 0.04 0.16 0.09 -0.55 8.28 8.03 1wmpA1 THR 478 HA 0.05 0.15 0.64 -0.75 4.39 4.48 1wmpA1 THR 478 HB 0.03 -0.02 0.06 -0.04 4.32 4.35 1wmpA1 THR 478 HG23 0.03 0.04 -0.11 -0.04 1.22 1.15 1wmpA1 ARG 479 H 0.04 0.14 0.04 -0.55 8.46 8.12 1wmpA1 ARG 479 HA 0.04 0.36 0.91 -0.75 4.34 4.90 1wmpA1 ARG 479 HB2 0.03 -0.05 0.01 -0.04 1.90 1.85 1wmpA1 ARG 479 HB3 0.03 -0.02 -0.03 -0.04 1.80 1.74 1wmpA1 ARG 479 HG2 0.03 -0.08 -0.43 -0.04 1.67 1.15 1wmpA1 ARG 479 HG3 0.03 0.02 -0.08 -0.04 1.67 1.59 1wmpA1 ARG 479 HD2 0.03 0.19 -0.08 -0.04 3.22 3.32 1wmpA1 ARG 479 HD3 0.04 0.10 -0.29 -0.04 3.22 3.02 1wmpA1 GLU 480 H 0.05 0.52 0.09 -0.55 8.60 8.72 1wmpA1 GLU 480 HA 0.08 0.17 0.41 -0.75 4.29 4.20 1wmpA1 GLU 480 HB2 0.07 -0.06 0.23 -0.04 2.09 2.28 1wmpA1 GLU 480 HB3 0.10 0.03 0.16 -0.04 1.99 2.24 1wmpA1 GLU 480 HG2 0.11 0.14 0.07 -0.04 2.34 2.61 1wmpA1 GLU 480 HG3 0.07 0.24 0.06 -0.04 2.34 2.68 1wmpA1 SER 481 H 0.04 0.07 -0.22 -0.55 8.46 7.80 1wmpA1 SER 481 HA 0.02 0.13 0.35 -0.75 4.49 4.23 1wmpA1 SER 481 HB2 0.01 0.03 0.07 -0.04 3.95 4.03 1wmpA1 SER 481 HB3 0.02 0.06 0.09 -0.04 3.93 4.06 1wmpA1 GLU 482 H 0.02 0.43 -0.54 -0.55 8.60 7.97 1wmpA1 GLU 482 HA -0.01 0.23 0.92 -0.75 4.29 4.68 1wmpA1 GLU 482 HB2 0.02 0.01 0.19 -0.04 2.09 2.27 1wmpA1 GLU 482 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.94 1wmpA1 GLU 482 HG2 0.03 0.01 0.08 -0.04 2.34 2.42 1wmpA1 GLU 482 HG3 0.04 0.03 -0.04 -0.04 2.34 2.33 1wmpA1 ALA 483 H 0.01 0.59 -0.17 -0.55 8.40 8.28 1wmpA1 ALA 483 HA 0.01 0.17 0.84 -0.75 4.34 4.61 1wmpA1 ALA 483 HB3 0.07 -0.00 0.15 -0.04 1.41 1.58 1wmpA1 VAL 484 H -0.12 0.19 -0.38 -0.55 8.24 7.38 1wmpA1 VAL 484 HA -0.63 0.20 0.96 -0.75 4.13 3.90 1wmpA1 VAL 484 HB -0.32 0.00 0.15 -0.04 2.12 1.90 1wmpA1 VAL 484 HG13 -1.21 -0.01 -0.10 -0.04 0.97 -0.38 1wmpA1 VAL 484 HG23 -0.29 0.00 -0.08 -0.04 0.95 0.54 1wmpA1 ARG 485 H -0.34 0.83 0.19 -0.55 8.46 8.59 1wmpA1 ARG 485 HA -0.05 0.20 1.01 -0.75 4.34 4.76 1wmpA1 ARG 485 HB2 -0.04 -0.05 -0.09 -0.04 1.90 1.68 1wmpA1 ARG 485 HB3 0.33 0.02 0.03 -0.04 1.80 2.14 1wmpA1 ARG 485 HG2 -0.10 0.07 -0.30 -0.04 1.67 1.30 1wmpA1 ARG 485 HG3 0.19 -0.03 -0.13 -0.04 1.67 1.65 1wmpA1 ARG 485 HD2 -0.01 0.05 -0.59 -0.04 3.22 2.63 1wmpA1 ARG 485 HD3 0.05 0.13 -0.07 -0.04 3.22 3.30 1wmpA1 GLU 486 H 0.11 0.20 0.20 -0.55 8.60 8.57 1wmpA1 GLU 486 HA 0.07 -0.03 0.95 -0.75 4.29 4.53 1wmpA1 GLU 486 HB2 0.07 0.01 0.10 -0.04 2.09 2.23 1wmpA1 GLU 486 HB3 0.07 0.07 0.14 -0.04 1.99 2.22 1wmpA1 GLU 486 HG2 -0.02 0.04 0.02 -0.04 2.34 2.34 1wmpA1 GLU 486 HG3 -0.03 -0.00 -0.04 -0.04 2.34 2.22 1wmpA1 ALA 487 H 0.20 0.10 0.19 -0.55 8.40 8.34 1wmpA1 ALA 487 HA 0.46 0.14 0.49 -0.75 4.34 4.68 1wmpA1 ALA 487 HB3 0.27 0.01 0.10 -0.04 1.41 1.75 1wmpA1 ASP 488 H 0.03 0.22 -0.01 -0.55 8.40 8.09 1wmpA1 ASP 488 HA 0.03 0.13 0.57 -0.75 4.63 4.60 1wmpA1 ASP 488 HB2 0.01 0.19 -0.20 -0.04 2.71 2.67 1wmpA1 ASP 488 HB3 -0.06 -0.04 0.17 -0.04 2.70 2.73 1wmpA1 ALA 489 H 0.04 0.26 0.09 -0.55 8.40 8.24 1wmpA1 ALA 489 HA 0.01 0.12 0.46 -0.75 4.34 4.18 1wmpA1 ALA 489 HB3 0.04 0.05 0.12 -0.04 1.41 1.57 1wmpA1 ARG 490 H 0.00 0.06 -0.17 -0.55 8.46 7.81 1wmpA1 ARG 490 HA -0.02 0.12 0.40 -0.75 4.34 4.08 1wmpA1 ARG 490 HB2 -0.00 0.00 0.10 -0.04 1.90 1.95 1wmpA1 ARG 490 HB3 -0.01 -0.02 0.03 -0.04 1.80 1.76 1wmpA1 ARG 490 HG2 -0.02 0.02 -0.14 -0.04 1.67 1.50 1wmpA1 ARG 490 HG3 -0.02 0.02 0.08 -0.04 1.67 1.71 1wmpA1 ARG 490 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.19 1wmpA1 ARG 490 HD3 -0.01 -0.00 -0.00 -0.04 3.22 3.17 1wmpA1 THR 491 H -0.03 0.17 -0.27 -0.55 8.28 7.60 1wmpA1 THR 491 HA -0.05 0.22 0.86 -0.75 4.39 4.67 1wmpA1 THR 491 HB -0.05 0.07 0.26 -0.04 4.32 4.56 1wmpA1 THR 491 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.10 1wmpA1 GLY 492 H -0.04 0.41 -0.43 -0.55 8.43 7.82 1wmpA1 GLY 492 HA2 -0.04 0.05 0.35 -0.51 4.01 3.86 1wmpA1 GLY 492 HA3 -0.05 -0.01 0.35 -0.51 4.01 3.79 1wmpA1 ARG 493 H -0.13 0.29 -0.10 -0.55 8.46 7.97 1wmpA1 ARG 493 HA -0.30 0.43 0.65 -0.75 4.34 4.37 1wmpA1 ARG 493 HB2 -0.22 -0.03 0.08 -0.04 1.90 1.70 1wmpA1 ARG 493 HB3 -0.26 -0.29 0.13 -0.04 1.80 1.34 1wmpA1 ARG 493 HG2 -1.42 -0.06 -0.27 -0.04 1.67 -0.13 1wmpA1 ARG 493 HG3 -0.70 0.09 -0.01 -0.04 1.67 1.01 1wmpA1 ARG 493 HD2 -0.06 -0.04 -0.03 -0.04 3.22 3.05 1wmpA1 ARG 493 HD3 -0.08 0.00 -0.04 -0.04 3.22 3.05 1wmpA1 THR 494 H -0.52 0.54 0.49 -0.55 8.28 8.24 1wmpA1 THR 494 HA -0.52 0.13 0.87 -0.75 4.39 4.11 1wmpA1 THR 494 HB -0.31 0.10 0.17 -0.04 4.32 4.24 1wmpA1 THR 494 HG23 -0.26 0.03 -0.15 -0.04 1.22 0.80 1wmpA1 TRP 495 H 0.13 0.42 0.36 -0.55 7.97 8.34 1wmpA1 TRP 495 HA -0.02 0.31 1.18 -0.75 4.62 5.35 1wmpA1 TRP 495 HB2 -0.04 -0.05 0.12 -0.04 3.23 3.23 1wmpA1 TRP 495 HB3 0.00 0.02 -0.01 -0.04 3.23 3.19 1wmpA1 TRP 495 HD1 0.01 -0.00 -0.17 -0.04 7.22 7.02 1wmpA1 TRP 495 HE1 -0.00 -0.00 -0.11 -0.04 10.20 10.05 1wmpA1 TRP 495 HE3 -0.09 0.03 -0.02 -0.04 7.59 7.47 1wmpA1 TRP 495 HZ2 0.01 0.18 -0.34 -0.04 7.44 7.25 1wmpA1 TRP 495 HZ3 -0.01 -0.06 -0.05 -0.04 7.13 6.97 1wmpA1 TRP 495 HH2 0.05 -0.13 -0.22 -0.04 7.19 6.86 1wmpA1 ILE 496 H 0.13 0.67 0.38 -0.55 8.25 8.88 1wmpA1 ILE 496 HA 0.10 0.30 1.17 -0.75 4.18 5.00 1wmpA1 ILE 496 HB 0.05 -0.06 0.10 -0.04 1.89 1.94 1wmpA1 ILE 496 HG12 0.01 0.01 -0.16 -0.04 1.49 1.30 1wmpA1 ILE 496 HG13 -0.01 -0.08 -0.24 -0.04 1.21 0.84 1wmpA1 ILE 496 HG23 0.06 0.00 -0.30 -0.04 0.93 0.65 1wmpA1 ILE 496 HD13 -0.00 0.01 -0.14 -0.04 0.88 0.70 1wmpA1 ILE 497 H 0.13 0.67 0.42 -0.55 8.25 8.93 1wmpA1 ILE 497 HA 0.10 0.29 1.09 -0.75 4.18 4.91 1wmpA1 ILE 497 HB 0.10 -0.06 0.24 -0.04 1.89 2.14 1wmpA1 ILE 497 HG12 0.06 -0.03 -0.00 -0.04 1.49 1.47 1wmpA1 ILE 497 HG13 0.10 0.01 -0.11 -0.04 1.21 1.17 1wmpA1 ILE 497 HG23 0.06 0.00 -0.01 -0.04 0.93 0.94 1wmpA1 ILE 497 HD13 0.12 -0.00 -0.01 -0.04 0.88 0.94 1wmpA1 SER 498 H 0.08 0.54 0.38 -0.55 8.46 8.91 1wmpA1 SER 498 HA 0.11 0.23 1.13 -0.75 4.49 5.21 1wmpA1 SER 498 HB2 0.06 0.16 -0.07 -0.04 3.95 4.06 1wmpA1 SER 498 HB3 0.07 -0.07 -0.23 -0.04 3.93 3.66 1wmpA1 ASN 499 H 0.06 0.58 0.18 -0.55 8.53 8.81 1wmpA1 ASN 499 HA 0.04 0.38 1.04 -0.75 4.76 5.47 1wmpA1 ASN 499 HB2 0.05 0.28 0.03 -0.04 2.88 3.19 1wmpA1 ASN 499 HB3 0.02 -0.07 0.27 -0.04 2.79 2.96 1wmpA1 ASN 499 HD21 -0.00 -0.18 -0.17 -0.04 7.03 6.64 1wmpA1 ASN 499 HD22 0.00 0.45 -0.19 -0.04 7.74 7.95 1wmpA1 PRO 500 HA 0.02 0.09 0.41 -0.51 4.44 4.46 1wmpA1 PRO 500 HB2 0.02 0.02 -0.00 -0.04 2.28 2.28 1wmpA1 PRO 500 HB3 0.03 -0.00 0.01 -0.04 2.02 2.01 1wmpA1 PRO 500 HG2 0.03 0.04 -0.08 -0.04 2.03 1.98 1wmpA1 PRO 500 HG3 0.03 0.01 -0.10 -0.04 2.03 1.93 1wmpA1 PRO 500 HD2 0.04 0.39 0.11 -0.04 3.68 4.18 1wmpA1 PRO 500 HD3 0.04 0.08 -0.11 -0.04 3.65 3.63 1wmpA1 GLU 501 H 0.01 0.11 -0.53 -0.55 8.60 7.64 1wmpA1 GLU 501 HA 0.00 0.20 0.84 -0.75 4.29 4.58 1wmpA1 GLU 501 HB2 0.01 0.03 -0.01 -0.04 2.09 2.08 1wmpA1 GLU 501 HB3 0.00 -0.02 0.10 -0.04 1.99 2.03 1wmpA1 GLU 501 HG2 0.01 0.01 -0.03 -0.04 2.34 2.29 1wmpA1 GLU 501 HG3 0.02 -0.03 -0.24 -0.04 2.34 2.05 1wmpA1 SER 502 H -0.01 0.46 -0.14 -0.55 8.46 8.23 1wmpA1 SER 502 HA -0.04 0.13 0.92 -0.75 4.49 4.74 1wmpA1 SER 502 HB2 -0.04 0.04 -0.03 -0.04 3.95 3.88 1wmpA1 SER 502 HB3 -0.04 0.01 0.18 -0.04 3.93 4.04 1wmpA1 LYS 503 H -0.04 0.16 0.08 -0.55 8.42 8.06 1wmpA1 LYS 503 HA -0.04 0.32 1.01 -0.75 4.32 4.85 1wmpA1 LYS 503 HB2 -0.03 -0.03 -0.08 -0.04 1.87 1.69 1wmpA1 LYS 503 HB3 -0.02 -0.11 -0.23 -0.04 1.79 1.39 1wmpA1 LYS 503 HG2 -0.01 0.03 -0.62 -0.04 1.46 0.82 1wmpA1 LYS 503 HG3 -0.02 -0.07 -0.57 -0.04 1.46 0.77 1wmpA1 LYS 503 HD2 -0.01 -0.05 -0.17 -0.04 1.69 1.42 1wmpA1 LYS 503 HD3 -0.01 0.10 -0.36 -0.04 1.68 1.37 1wmpA1 LYS 503 HE2 -0.00 0.01 -0.13 -0.04 2.99 2.83 1wmpA1 LYS 503 HE3 -0.00 0.06 -0.13 -0.04 2.99 2.87 1wmpA1 ASN 504 H -0.04 0.62 0.24 -0.55 8.53 8.80 1wmpA1 ASN 504 HA -0.08 0.15 0.56 -0.75 4.76 4.64 1wmpA1 ASN 504 HB2 -0.03 -0.14 0.05 -0.04 2.88 2.72 1wmpA1 ASN 504 HB3 -0.07 0.32 -0.02 -0.04 2.79 2.98 1wmpA1 ASN 504 HD21 -0.01 -0.08 -0.04 -0.04 7.03 6.85 1wmpA1 ASN 504 HD22 -0.02 0.49 0.11 -0.04 7.74 8.27 1wmpA1 ARG 505 H -0.03 0.17 0.13 -0.55 8.46 8.18 1wmpA1 ARG 505 HA -0.02 0.12 0.34 -0.75 4.34 4.03 1wmpA1 ARG 505 HB2 -0.01 0.02 0.15 -0.04 1.90 2.02 1wmpA1 ARG 505 HB3 -0.01 -0.01 0.16 -0.04 1.80 1.90 1wmpA1 ARG 505 HG2 -0.00 -0.03 0.08 -0.04 1.67 1.67 1wmpA1 ARG 505 HG3 -0.01 0.03 -0.18 -0.04 1.67 1.47 1wmpA1 ARG 505 HD2 -0.00 -0.02 0.03 -0.04 3.22 3.19 1wmpA1 ARG 505 HD3 0.00 -0.06 0.07 -0.04 3.22 3.19 1wmpA1 LEU 506 H -0.01 0.04 -0.56 -0.55 8.37 7.30 1wmpA1 LEU 506 HA -0.01 0.17 0.67 -0.75 4.35 4.43 1wmpA1 LEU 506 HB2 -0.01 -0.01 -0.03 -0.04 1.64 1.55 1wmpA1 LEU 506 HB3 -0.01 0.03 0.10 -0.04 1.64 1.73 1wmpA1 LEU 506 HG -0.00 -0.05 -0.07 -0.04 1.64 1.47 1wmpA1 LEU 506 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 1wmpA1 LEU 506 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.80 1wmpA1 ASN 507 H -0.02 0.44 -0.46 -0.55 8.53 7.95 1wmpA1 ASN 507 HA -0.02 0.05 0.20 -0.75 4.76 4.24 1wmpA1 ASN 507 HB2 -0.01 -0.03 -0.24 -0.04 2.88 2.55 1wmpA1 ASN 507 HB3 -0.01 0.13 0.12 -0.04 2.79 2.99 1wmpA1 ASN 507 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.96 1wmpA1 ASN 507 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.70 1wmpA1 GLU 508 H -0.02 0.01 -0.15 -0.55 8.60 7.90 1wmpA1 GLU 508 HA -0.00 0.26 0.88 -0.75 4.29 4.66 1wmpA1 GLU 508 HB2 -0.01 -0.01 -0.24 -0.04 2.09 1.80 1wmpA1 GLU 508 HB3 -0.01 -0.03 -0.07 -0.04 1.99 1.84 1wmpA1 GLU 508 HG2 0.00 -0.07 -0.08 -0.04 2.34 2.15 1wmpA1 GLU 508 HG3 0.00 0.14 -0.05 -0.04 2.34 2.40 1wmpA1 PRO 509 HA -0.01 0.25 0.51 -0.51 4.44 4.69 1wmpA1 PRO 509 HB2 0.02 -0.05 -0.02 -0.04 2.28 2.19 1wmpA1 PRO 509 HB3 0.02 0.08 -0.12 -0.04 2.02 1.95 1wmpA1 PRO 509 HG2 0.01 -0.03 0.02 -0.04 2.03 1.99 1wmpA1 PRO 509 HG3 0.01 0.09 0.00 -0.04 2.03 2.09 1wmpA1 PRO 509 HD2 0.01 0.06 0.15 -0.04 3.68 3.85 1wmpA1 PRO 509 HD3 0.00 0.19 0.17 -0.04 3.65 3.97 1wmpA1 VAL 510 H -0.02 0.61 0.46 -0.55 8.24 8.74 1wmpA1 VAL 510 HA -0.00 0.28 0.41 -0.75 4.13 4.07 1wmpA1 VAL 510 HB -0.12 -0.11 0.12 -0.04 2.12 1.97 1wmpA1 VAL 510 HG13 -0.21 0.03 -0.05 -0.04 0.97 0.70 1wmpA1 VAL 510 HG23 -0.03 0.04 0.02 -0.04 0.95 0.94 1wmpA1 GLY 511 H 0.16 0.12 -0.07 -0.55 8.43 8.08 1wmpA1 GLY 511 HA2 0.20 0.15 0.65 -0.51 4.01 4.51 1wmpA1 GLY 511 HA3 0.11 0.05 0.32 -0.51 4.01 3.98 1wmpA1 TYR 512 H 0.20 0.65 0.39 -0.55 8.29 8.97 1wmpA1 TYR 512 HA 0.03 0.11 0.91 -0.75 4.56 4.85 1wmpA1 TYR 512 HB2 -0.02 0.01 0.07 -0.04 3.06 3.08 1wmpA1 TYR 512 HB3 0.03 -0.02 -0.11 -0.04 2.98 2.84 1wmpA1 TYR 512 HD2 -0.14 -0.06 -0.39 -0.04 7.15 6.51 1wmpA1 TYR 512 HE2 -0.87 0.11 -0.03 -0.04 6.85 6.02 1wmpA1 LYS 513 H 0.03 0.82 0.28 -0.55 8.42 9.00 1wmpA1 LYS 513 HA 0.06 0.22 1.11 -0.75 4.32 4.96 1wmpA1 LYS 513 HB2 -0.01 -0.02 -0.05 -0.04 1.87 1.75 1wmpA1 LYS 513 HB3 0.05 -0.01 0.11 -0.04 1.79 1.90 1wmpA1 LYS 513 HG2 -0.55 0.01 -0.42 -0.04 1.46 0.45 1wmpA1 LYS 513 HG3 -0.17 -0.01 -0.13 -0.04 1.46 1.11 1wmpA1 LYS 513 HD2 -0.01 -0.02 -0.09 -0.04 1.69 1.52 1wmpA1 LYS 513 HD3 -0.33 0.05 -0.10 -0.04 1.68 1.25 1wmpA1 LYS 513 HE2 -0.09 -0.01 -0.13 -0.04 2.99 2.72 1wmpA1 LYS 513 HE3 -0.02 -0.02 -0.11 -0.04 2.99 2.80 1wmpA1 LEU 514 H 0.10 0.91 0.47 -0.55 8.37 9.30 1wmpA1 LEU 514 HA 0.18 0.20 0.93 -0.75 4.35 4.91 1wmpA1 LEU 514 HB2 0.11 -0.03 0.09 -0.04 1.64 1.77 1wmpA1 LEU 514 HB3 0.22 -0.00 0.30 -0.04 1.64 2.12 1wmpA1 LEU 514 HG 0.03 -0.06 -0.26 -0.04 1.64 1.31 1wmpA1 LEU 514 HD13 -0.00 0.04 -0.06 -0.04 0.93 0.86 1wmpA1 LEU 514 HD23 -0.28 -0.01 -0.06 -0.04 0.89 0.51 1wmpA1 HIS 515 H 0.29 0.82 0.47 -0.55 8.41 9.44 1wmpA1 HIS 515 HA 0.11 0.15 0.98 -0.75 4.63 5.12 1wmpA1 HIS 515 HB2 0.13 -0.04 0.21 -0.04 3.26 3.52 1wmpA1 HIS 515 HB3 0.11 0.06 0.03 -0.04 3.20 3.36 1wmpA1 HIS 515 HD2 0.03 0.05 -0.02 -0.04 6.97 6.98 1wmpA1 HIS 515 HE1 0.03 -0.02 -0.06 -0.04 7.75 7.65 1wmpA1 ALA 516 H 0.23 0.21 0.21 -0.55 8.40 8.51 1wmpA1 ALA 516 HA 0.27 0.17 0.90 -0.75 4.34 4.93 1wmpA1 ALA 516 HB3 0.35 0.01 0.14 -0.04 1.41 1.86 1wmpA1 HIS 517 H 0.33 0.23 0.30 -0.55 8.41 8.72 1wmpA1 HIS 517 HA 0.13 0.18 0.64 -0.75 4.63 4.82 1wmpA1 HIS 517 HB2 0.18 -0.03 0.21 -0.04 3.26 3.59 1wmpA1 HIS 517 HB3 0.11 0.04 0.16 -0.04 3.20 3.48 1wmpA1 HIS 517 HD2 0.12 0.01 -0.34 -0.04 6.97 6.72 1wmpA1 HIS 517 HE1 -0.01 0.03 -0.13 -0.04 7.75 7.59 1wmpA1 ASN 518 H 0.30 -0.01 -0.15 -0.55 8.53 8.13 1wmpA1 ASN 518 HA 0.22 0.01 0.32 -0.75 4.76 4.55 1wmpA1 ASN 518 HB2 0.12 0.22 -0.08 -0.04 2.88 3.10 1wmpA1 ASN 518 HB3 0.12 -0.10 0.19 -0.04 2.79 2.96 1wmpA1 ASN 518 HD21 0.08 0.09 -0.04 -0.04 7.03 7.13 1wmpA1 ASN 518 HD22 0.09 0.05 -0.08 -0.04 7.74 7.76 1wmpA1 GLN 519 H 0.20 -0.07 -0.08 -0.55 8.47 7.98 1wmpA1 GLN 519 HA 0.10 0.13 0.57 -0.75 4.36 4.41 1wmpA1 GLN 519 HB2 0.14 -0.17 0.15 -0.04 2.15 2.23 1wmpA1 GLN 519 HB3 0.08 0.13 0.21 -0.04 2.02 2.40 1wmpA1 GLN 519 HG2 0.24 -0.19 -0.01 -0.04 2.40 2.40 1wmpA1 GLN 519 HG3 0.18 0.07 0.15 -0.04 2.39 2.76 1wmpA1 GLN 519 HE21 0.08 -0.03 0.10 -0.04 6.97 7.09 1wmpA1 GLN 519 HE22 0.10 0.02 0.15 -0.04 7.69 7.93 1wmpA1 PRO 520 HA 0.04 -0.01 0.41 -0.51 4.44 4.37 1wmpA1 PRO 520 HB2 -0.01 0.02 -0.00 -0.04 2.28 2.25 1wmpA1 PRO 520 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 1wmpA1 PRO 520 HG2 0.04 0.02 0.09 -0.04 2.03 2.13 1wmpA1 PRO 520 HG3 0.04 0.03 0.09 -0.04 2.03 2.15 1wmpA1 PRO 520 HD2 0.03 0.07 0.22 -0.04 3.68 3.96 1wmpA1 PRO 520 HD3 0.06 0.12 0.26 -0.04 3.65 4.06 1wmpA1 THR 521 H 0.01 0.04 0.05 -0.55 8.28 7.84 1wmpA1 THR 521 HA -0.03 0.11 0.57 -0.75 4.39 4.29 1wmpA1 THR 521 HB -0.02 0.22 0.12 -0.04 4.32 4.59 1wmpA1 THR 521 HG23 0.04 -0.03 -0.23 -0.04 1.22 0.96 1wmpA1 LEU 522 H -0.09 0.76 0.17 -0.55 8.37 8.67 1wmpA1 LEU 522 HA -0.12 -0.08 0.27 -0.75 4.35 3.68 1wmpA1 LEU 522 HB2 -0.17 0.03 -0.15 -0.04 1.64 1.30 1wmpA1 LEU 522 HB3 -0.08 0.03 -0.13 -0.04 1.64 1.42 1wmpA1 LEU 522 HG -0.07 -0.13 -0.28 -0.04 1.64 1.12 1wmpA1 LEU 522 HD13 -0.15 -0.02 -0.10 -0.04 0.93 0.62 1wmpA1 LEU 522 HD23 -0.09 0.01 -0.30 -0.04 0.89 0.47 1wmpA1 LEU 523 H -0.07 0.05 0.11 -0.55 8.37 7.91 1wmpA1 LEU 523 HA -0.01 0.19 0.60 -0.75 4.35 4.37 1wmpA1 LEU 523 HB2 -0.03 -0.05 -0.02 -0.04 1.64 1.50 1wmpA1 LEU 523 HB3 0.01 -0.03 0.01 -0.04 1.64 1.59 1wmpA1 LEU 523 HG -0.05 0.19 -0.04 -0.04 1.64 1.69 1wmpA1 LEU 523 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.77 1wmpA1 LEU 523 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 1wmpA1 ALA 524 H -0.04 -0.04 -0.16 -0.55 8.40 7.62 1wmpA1 ALA 524 HA 0.00 0.02 0.29 -0.75 4.34 3.90 1wmpA1 ALA 524 HB3 -0.01 -0.01 -0.06 -0.04 1.41 1.29 1wmpA1 ASP 525 H 0.01 0.04 0.12 -0.55 8.40 8.02 1wmpA1 ASP 525 HA 0.01 0.19 0.41 -0.75 4.63 4.50 1wmpA1 ASP 525 HB2 0.02 0.07 0.13 -0.04 2.71 2.89 1wmpA1 ASP 525 HB3 0.02 -0.10 0.08 -0.04 2.70 2.66 1wmpA1 PRO 526 HA 0.01 0.14 0.36 -0.51 4.44 4.44 1wmpA1 PRO 526 HB2 0.01 -0.02 -0.00 -0.04 2.28 2.22 1wmpA1 PRO 526 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 1wmpA1 PRO 526 HG2 0.01 0.02 0.07 -0.04 2.03 2.08 1wmpA1 PRO 526 HG3 0.01 0.14 0.07 -0.04 2.03 2.20 1wmpA1 PRO 526 HD2 0.01 0.03 0.19 -0.04 3.68 3.87 1wmpA1 PRO 526 HD3 0.01 0.21 0.22 -0.04 3.65 4.05 1wmpA1 GLY 527 H 0.02 0.02 -0.41 -0.55 8.43 7.50 1wmpA1 GLY 527 HA2 0.02 0.20 0.59 -0.51 4.01 4.31 1wmpA1 GLY 527 HA3 0.02 -0.04 0.23 -0.51 4.01 3.71 1wmpA1 SER 528 H 0.02 0.44 -0.39 -0.55 8.46 7.98 1wmpA1 SER 528 HA 0.03 0.10 0.44 -0.75 4.49 4.30 1wmpA1 SER 528 HB2 0.03 -0.08 0.09 -0.04 3.95 3.94 1wmpA1 SER 528 HB3 0.02 -0.02 0.07 -0.04 3.93 3.96 1wmpA1 SER 529 H 0.04 0.15 0.16 -0.55 8.46 8.27 1wmpA1 SER 529 HA 0.06 0.19 0.47 -0.75 4.49 4.47 1wmpA1 SER 529 HB2 0.05 0.09 0.18 -0.04 3.95 4.24 1wmpA1 SER 529 HB3 0.07 -0.01 0.18 -0.04 3.93 4.12 1wmpA1 ILE 530 H 0.06 0.10 -0.10 -0.55 8.25 7.76 1wmpA1 ILE 530 HA 0.13 0.10 0.32 -0.75 4.18 3.97 1wmpA1 ILE 530 HB 0.06 0.12 0.03 -0.04 1.89 2.05 1wmpA1 ILE 530 HG12 -0.03 0.01 -0.08 -0.04 1.49 1.35 1wmpA1 ILE 530 HG13 -0.02 -0.01 -0.22 -0.04 1.21 0.92 1wmpA1 ILE 530 HG23 0.01 0.01 -0.14 -0.04 0.93 0.76 1wmpA1 ILE 530 HD13 0.07 0.01 -0.06 -0.04 0.88 0.87 1wmpA1 ALA 531 H 0.03 0.10 -0.54 -0.55 8.40 7.45 1wmpA1 ALA 531 HA -0.02 0.06 0.15 -0.75 4.34 3.77 1wmpA1 ALA 531 HB3 0.01 0.07 -0.15 -0.04 1.41 1.30 1wmpA1 ARG 532 H 0.04 0.29 -0.51 -0.55 8.46 7.74 1wmpA1 ARG 532 HA 0.03 0.09 0.55 -0.75 4.34 4.25 1wmpA1 ARG 532 HB2 0.05 0.16 0.20 -0.04 1.90 2.27 1wmpA1 ARG 532 HB3 0.03 -0.09 0.02 -0.04 1.80 1.72 1wmpA1 ARG 532 HG2 0.03 -0.06 -0.04 -0.04 1.67 1.56 1wmpA1 ARG 532 HG3 0.03 0.09 -0.10 -0.04 1.67 1.66 1wmpA1 ARG 532 HD2 0.05 -0.06 -0.07 -0.04 3.22 3.10 1wmpA1 ARG 532 HD3 0.05 -0.02 -0.02 -0.04 3.22 3.19 1wmpA1 ARG 533 H 0.08 0.61 0.06 -0.55 8.46 8.65 1wmpA1 ARG 533 HA 0.02 -0.06 0.48 -0.75 4.34 4.02 1wmpA1 ARG 533 HB2 0.21 0.00 0.01 -0.04 1.90 2.07 1wmpA1 ARG 533 HB3 -0.01 -0.06 -0.03 -0.04 1.80 1.66 1wmpA1 ARG 533 HG2 0.01 0.08 -0.19 -0.04 1.67 1.52 1wmpA1 ARG 533 HG3 0.07 0.11 -0.02 -0.04 1.67 1.79 1wmpA1 ARG 533 HD2 0.07 -0.02 -0.22 -0.04 3.22 3.01 1wmpA1 ARG 533 HD3 0.14 -0.02 -0.17 -0.04 3.22 3.12 1wmpA1 ALA 534 H 0.10 0.55 -0.43 -0.55 8.40 8.08 1wmpA1 ALA 534 HA 0.35 0.12 0.78 -0.75 4.34 4.83 1wmpA1 ALA 534 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.35 1wmpA1 ALA 535 H 0.02 0.32 -0.44 -0.55 8.40 7.76 1wmpA1 ALA 535 HA 0.01 0.24 0.39 -0.75 4.34 4.22 1wmpA1 ALA 535 HB3 0.04 0.02 0.08 -0.04 1.41 1.52 1wmpA1 PHE 536 H 0.07 0.12 -0.37 -0.55 8.34 7.60 1wmpA1 PHE 536 HA -0.61 0.06 0.30 -0.75 4.62 3.62 1wmpA1 PHE 536 HB2 -0.57 0.01 -0.04 -0.04 3.15 2.51 1wmpA1 PHE 536 HB3 -0.57 0.04 0.02 -0.04 3.06 2.51 1wmpA1 PHE 536 HD2 -0.10 0.06 -0.28 -0.04 7.28 6.91 1wmpA1 PHE 536 HE2 0.01 0.05 -0.30 -0.04 7.38 7.10 1wmpA1 PHE 536 HZ -0.12 -0.04 -0.22 -0.04 7.32 6.90 1wmpA1 ALA 537 H -1.08 0.41 -0.46 -0.55 8.40 6.72 1wmpA1 ALA 537 HA -0.38 0.10 0.38 -0.75 4.34 3.69 1wmpA1 ALA 537 HB3 -0.74 0.01 0.01 -0.04 1.41 0.65 1wmpA1 THR 538 H 0.02 0.54 -0.48 -0.55 8.28 7.81 1wmpA1 THR 538 HA -0.03 0.05 0.71 -0.75 4.39 4.37 1wmpA1 THR 538 HB 0.02 -0.05 0.09 -0.04 4.32 4.33 1wmpA1 THR 538 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.12 1wmpA1 LYS 539 H 0.26 0.40 -0.15 -0.55 8.42 8.38 1wmpA1 LYS 539 HA -0.03 0.09 0.83 -0.75 4.32 4.46 1wmpA1 LYS 539 HB2 -0.47 -0.00 -0.05 -0.04 1.87 1.31 1wmpA1 LYS 539 HB3 -0.45 0.09 -0.09 -0.04 1.79 1.29 1wmpA1 LYS 539 HG2 -0.09 -0.05 -0.43 -0.04 1.46 0.86 1wmpA1 LYS 539 HG3 -0.61 -0.02 -0.16 -0.04 1.46 0.63 1wmpA1 LYS 539 HD2 -0.20 -0.04 -0.19 -0.04 1.69 1.23 1wmpA1 LYS 539 HD3 -0.08 0.19 0.02 -0.04 1.68 1.77 1wmpA1 LYS 539 HE2 -0.07 0.00 -0.11 -0.04 2.99 2.76 1wmpA1 LYS 539 HE3 -0.16 -0.01 -0.09 -0.04 2.99 2.69 1wmpA1 ASP 540 H 0.00 0.11 0.28 -0.55 8.40 8.24 1wmpA1 ASP 540 HA 0.10 0.16 0.55 -0.75 4.63 4.70 1wmpA1 ASP 540 HB2 0.08 0.02 0.05 -0.04 2.71 2.81 1wmpA1 ASP 540 HB3 0.23 -0.01 0.12 -0.04 2.70 3.00 1wmpA1 LEU 541 H -0.23 0.52 0.09 -0.55 8.37 8.20 1wmpA1 LEU 541 HA 0.09 0.33 1.06 -0.75 4.35 5.08 1wmpA1 LEU 541 HB2 -1.04 -0.02 -0.26 -0.04 1.64 0.28 1wmpA1 LEU 541 HB3 -1.01 -0.07 -0.03 -0.04 1.64 0.48 1wmpA1 LEU 541 HG -0.22 0.09 -0.02 -0.04 1.64 1.45 1wmpA1 LEU 541 HD13 -0.76 -0.02 -0.09 -0.04 0.93 0.03 1wmpA1 LEU 541 HD23 -0.66 -0.01 -0.26 -0.04 0.89 -0.08 1wmpA1 TRP 542 H 0.42 0.61 0.41 -0.55 7.97 8.86 1wmpA1 TRP 542 HA -0.01 0.44 1.14 -0.75 4.62 5.43 1wmpA1 TRP 542 HB2 0.06 -0.10 0.09 -0.04 3.23 3.24 1wmpA1 TRP 542 HB3 -0.07 -0.01 0.03 -0.04 3.23 3.13 1wmpA1 TRP 542 HD1 0.05 0.11 -0.18 -0.04 7.22 7.16 1wmpA1 TRP 542 HE1 0.01 0.44 0.05 -0.04 10.20 10.66 1wmpA1 TRP 542 HE3 -0.12 0.01 -0.10 -0.04 7.59 7.34 1wmpA1 TRP 542 HZ2 -0.05 0.19 -0.08 -0.04 7.44 7.47 1wmpA1 TRP 542 HZ3 -0.10 0.01 -0.23 -0.04 7.13 6.77 1wmpA1 TRP 542 HH2 -0.06 0.02 -0.17 -0.04 7.19 6.93 1wmpA1 VAL 543 H 0.22 0.44 0.26 -0.55 8.24 8.61 1wmpA1 VAL 543 HA 0.31 0.29 1.14 -0.75 4.13 5.11 1wmpA1 VAL 543 HB 0.11 -0.04 0.12 -0.04 2.12 2.27 1wmpA1 VAL 543 HG13 0.12 -0.01 -0.15 -0.04 0.97 0.89 1wmpA1 VAL 543 HG23 0.06 -0.00 -0.18 -0.04 0.95 0.78 1wmpA1 THR 544 H 0.39 0.64 0.30 -0.55 8.28 9.06 1wmpA1 THR 544 HA 0.19 0.17 0.95 -0.75 4.39 4.95 1wmpA1 THR 544 HB 0.19 0.03 0.00 -0.04 4.32 4.50 1wmpA1 THR 544 HG23 0.17 -0.01 -0.26 -0.04 1.22 1.08 1wmpA1 ARG 545 H 0.10 0.09 0.07 -0.55 8.46 8.17 1wmpA1 ARG 545 HA 0.10 0.19 0.74 -0.75 4.34 4.62 1wmpA1 ARG 545 HB2 0.06 0.02 -0.04 -0.04 1.90 1.90 1wmpA1 ARG 545 HB3 0.04 -0.08 0.07 -0.04 1.80 1.79 1wmpA1 ARG 545 HG2 0.03 -0.09 0.00 -0.04 1.67 1.57 1wmpA1 ARG 545 HG3 0.05 0.19 -0.12 -0.04 1.67 1.75 1wmpA1 ARG 545 HD2 0.07 0.24 0.15 -0.04 3.22 3.64 1wmpA1 ARG 545 HD3 0.06 0.24 0.07 -0.04 3.22 3.54 1wmpA1 TYR 546 H 0.16 0.71 0.28 -0.55 8.29 8.89 1wmpA1 TYR 546 HA -0.02 0.01 0.24 -0.75 4.56 4.04 1wmpA1 TYR 546 HB2 -0.05 0.03 -0.18 -0.04 3.06 2.82 1wmpA1 TYR 546 HB3 -0.08 -0.00 0.03 -0.04 2.98 2.89 1wmpA1 TYR 546 HD2 -0.11 0.00 -0.20 -0.04 7.15 6.80 1wmpA1 TYR 546 HE2 -0.11 -0.02 -0.13 -0.04 6.85 6.55 1wmpA1 ALA 547 H -0.89 0.31 0.13 -0.55 8.40 7.41 1wmpA1 ALA 547 HA -0.40 0.09 0.62 -0.75 4.34 3.91 1wmpA1 ALA 547 HB3 -0.27 0.02 -0.03 -0.04 1.41 1.09 1wmpA1 ASP 548 H -0.28 0.18 0.09 -0.55 8.40 7.84 1wmpA1 ASP 548 HA -0.24 0.13 0.32 -0.75 4.63 4.08 1wmpA1 ASP 548 HB2 -0.08 -0.02 0.06 -0.04 2.71 2.63 1wmpA1 ASP 548 HB3 -0.04 0.06 0.00 -0.04 2.70 2.68 1wmpA1 ASP 549 H -0.21 0.04 -0.29 -0.55 8.40 7.40 1wmpA1 ASP 549 HA -0.13 0.22 0.69 -0.75 4.63 4.65 1wmpA1 ASP 549 HB2 -0.07 0.00 0.09 -0.04 2.71 2.69 1wmpA1 ASP 549 HB3 -0.07 0.02 -0.02 -0.04 2.70 2.58 1wmpA1 GLU 550 H -0.34 0.38 -0.44 -0.55 8.60 7.65 1wmpA1 GLU 550 HA -0.49 0.06 0.66 -0.75 4.29 3.76 1wmpA1 GLU 550 HB2 -0.44 0.08 0.12 -0.04 2.09 1.81 1wmpA1 GLU 550 HB3 -0.89 -0.00 -0.02 -0.04 1.99 1.04 1wmpA1 GLU 550 HG2 -1.58 0.01 -0.11 -0.04 2.34 0.62 1wmpA1 GLU 550 HG3 -0.48 -0.12 -0.21 -0.04 2.34 1.50 1wmpA1 ARG 551 H -0.23 0.20 -0.15 -0.55 8.46 7.73 1wmpA1 ARG 551 HA -0.26 0.20 0.63 -0.75 4.34 4.17 1wmpA1 ARG 551 HB2 -1.23 -0.04 -0.04 -0.04 1.90 0.55 1wmpA1 ARG 551 HB3 -0.98 0.00 -0.07 -0.04 1.80 0.71 1wmpA1 ARG 551 HG2 -0.26 0.08 -0.14 -0.04 1.67 1.31 1wmpA1 ARG 551 HG3 -0.27 -0.06 -0.33 -0.04 1.67 0.97 1wmpA1 ARG 551 HD2 -0.22 -0.03 -0.05 -0.04 3.22 2.88 1wmpA1 ARG 551 HD3 -0.20 -0.02 -0.06 -0.04 3.22 2.90 1wmpA1 TYR 552 H -0.11 0.05 0.01 -0.55 8.29 7.69 1wmpA1 TYR 552 HA 0.19 0.32 0.91 -0.75 4.56 5.22 1wmpA1 TYR 552 HB2 -0.10 0.03 -0.05 -0.04 3.06 2.90 1wmpA1 TYR 552 HB3 -0.08 0.11 0.05 -0.04 2.98 3.02 1wmpA1 TYR 552 HD2 -0.08 0.07 -0.20 -0.04 7.15 6.89 1wmpA1 TYR 552 HE2 -0.14 -0.02 -0.08 -0.04 6.85 6.58 1wmpA1 PRO 553 HA -0.72 -0.00 0.40 -0.51 4.44 3.60 1wmpA1 PRO 553 HB2 -0.67 0.02 -0.01 -0.04 2.28 1.58 1wmpA1 PRO 553 HB3 -0.42 0.08 -0.01 -0.04 2.02 1.63 1wmpA1 PRO 553 HG2 -0.72 0.04 -0.14 -0.04 2.03 1.17 1wmpA1 PRO 553 HG3 -0.55 0.05 -0.13 -0.04 2.03 1.36 1wmpA1 PRO 553 HD2 0.07 0.26 -0.02 -0.04 3.68 3.95 1wmpA1 PRO 553 HD3 0.34 0.17 0.02 -0.04 3.65 4.14 1wmpA1 THR 554 H -0.14 0.07 -0.58 -0.55 8.28 7.08 1wmpA1 THR 554 HA -0.21 0.34 0.78 -0.75 4.39 4.55 1wmpA1 THR 554 HB -0.21 0.04 0.06 -0.04 4.32 4.17 1wmpA1 THR 554 HG23 0.11 0.03 -0.09 -0.04 1.22 1.22 1wmpA1 GLY 555 H -0.09 0.28 -0.25 -0.55 8.43 7.82 1wmpA1 GLY 555 HA2 -0.03 0.00 0.31 -0.51 4.01 3.78 1wmpA1 GLY 555 HA3 -0.19 0.18 0.55 -0.51 4.01 4.04 1wmpA1 ASP 556 H -0.14 0.14 0.12 -0.55 8.40 7.97 1wmpA1 ASP 556 HA -0.04 0.09 0.50 -0.75 4.63 4.43 1wmpA1 ASP 556 HB2 -0.68 0.03 0.07 -0.04 2.71 2.10 1wmpA1 ASP 556 HB3 -0.74 0.04 -0.01 -0.04 2.70 1.94 1wmpA1 PHE 557 H -0.22 0.11 -0.16 -0.55 8.34 7.51 1wmpA1 PHE 557 HA -0.18 0.17 0.84 -0.75 4.62 4.69 1wmpA1 PHE 557 HB2 -0.15 0.43 0.21 -0.04 3.15 3.60 1wmpA1 PHE 557 HB3 -0.18 0.19 -0.31 -0.04 3.06 2.72 1wmpA1 PHE 557 HD2 -0.29 0.08 -0.11 -0.04 7.28 6.92 1wmpA1 PHE 557 HE2 -1.14 -0.04 -0.11 -0.04 7.38 6.05 1wmpA1 PHE 557 HZ -0.53 -0.04 -0.12 -0.04 7.32 6.59 1wmpA1 VAL 558 H -0.16 0.20 -0.21 -0.55 8.24 7.52 1wmpA1 VAL 558 HA -0.25 0.15 0.30 -0.75 4.13 3.57 1wmpA1 VAL 558 HB -0.21 -0.06 -0.11 -0.04 2.12 1.70 1wmpA1 VAL 558 HG13 -0.84 -0.02 -0.15 -0.04 0.97 -0.07 1wmpA1 VAL 558 HG23 -0.23 0.03 -0.15 -0.04 0.95 0.56 1wmpA1 ASN 559 H -0.09 0.15 -0.20 -0.55 8.53 7.84 1wmpA1 ASN 559 HA -0.09 -0.12 0.30 -0.75 4.76 4.09 1wmpA1 ASN 559 HB2 -0.07 -0.00 -0.06 -0.04 2.88 2.70 1wmpA1 ASN 559 HB3 -0.07 0.13 -0.21 -0.04 2.79 2.60 1wmpA1 ASN 559 HD21 -0.13 -0.06 -0.03 -0.04 7.03 6.78 1wmpA1 ASN 559 HD22 -0.12 0.36 -0.08 -0.04 7.74 7.85 1wmpA1 GLN 560 H -0.05 0.03 0.14 -0.55 8.47 8.04 1wmpA1 GLN 560 HA 0.00 0.05 0.26 -0.75 4.36 3.92 1wmpA1 GLN 560 HB2 -0.04 0.04 -0.25 -0.04 2.15 1.86 1wmpA1 GLN 560 HB3 0.02 0.03 0.21 -0.04 2.02 2.24 1wmpA1 GLN 560 HG2 0.01 0.06 0.11 -0.04 2.40 2.55 1wmpA1 GLN 560 HG3 -0.03 -0.14 0.05 -0.04 2.39 2.23 1wmpA1 GLN 560 HE21 -0.03 0.22 0.21 -0.04 6.97 7.32 1wmpA1 GLN 560 HE22 -0.01 -0.00 0.10 -0.04 7.69 7.74 1wmpA1 HIS 561 H -0.08 0.47 -0.30 -0.55 8.41 7.96 1wmpA1 HIS 561 HA -0.34 0.10 0.63 -0.75 4.63 4.27 1wmpA1 HIS 561 HB2 -0.16 0.29 -0.01 -0.04 3.26 3.33 1wmpA1 HIS 561 HB3 -0.21 -0.02 0.06 -0.04 3.20 2.99 1wmpA1 HIS 561 HD2 -0.11 0.03 -0.45 -0.04 6.97 6.39 1wmpA1 HIS 561 HE1 -0.13 0.25 -0.04 -0.04 7.75 7.79 1wmpA1 SER 562 H -1.25 0.20 0.13 -0.55 8.46 6.99 1wmpA1 SER 562 HA -0.92 0.01 0.30 -0.75 4.49 3.13 1wmpA1 SER 562 HB2 -0.22 -0.01 0.02 -0.04 3.95 3.70 1wmpA1 SER 562 HB3 -0.93 0.00 0.12 -0.04 3.93 3.08 1wmpA1 GLY 563 H 0.38 0.02 -0.32 -0.55 8.43 7.96 1wmpA1 GLY 563 HA2 0.07 0.03 0.18 -0.51 4.01 3.78 1wmpA1 GLY 563 HA3 0.03 0.23 0.75 -0.51 4.01 4.50 1wmpA1 GLY 564 H -0.02 0.49 0.06 -0.55 8.43 8.41 1wmpA1 GLY 564 HA2 -0.04 0.03 0.35 -0.51 4.01 3.84 1wmpA1 GLY 564 HA3 -0.02 0.11 0.53 -0.51 4.01 4.13 1wmpA1 ALA 565 H -0.14 0.02 -0.61 -0.55 8.40 7.12 1wmpA1 ALA 565 HA -0.23 0.04 0.33 -0.75 4.34 3.72 1wmpA1 ALA 565 HB3 -0.47 0.02 -0.07 -0.04 1.41 0.85 1wmpA1 GLY 566 H -0.43 0.06 0.01 -0.55 8.43 7.53 1wmpA1 GLY 566 HA2 -0.89 0.01 0.17 -0.51 4.01 2.78 1wmpA1 GLY 566 HA3 -0.57 0.31 0.19 -0.51 4.01 3.43 1wmpA1 LEU 567 H -0.86 0.38 0.18 -0.55 8.37 7.52 1wmpA1 LEU 567 HA -0.79 -0.06 0.27 -0.75 4.35 3.01 1wmpA1 LEU 567 HB2 -1.19 0.09 0.11 -0.04 1.64 0.61 1wmpA1 LEU 567 HB3 -1.43 0.03 -0.08 -0.04 1.64 0.11 1wmpA1 LEU 567 HG -1.29 -0.10 0.08 -0.04 1.64 0.29 1wmpA1 LEU 567 HD13 -1.53 0.01 -0.03 -0.04 0.93 -0.67 1wmpA1 LEU 567 HD23 -1.73 -0.01 -0.11 -0.04 0.89 -1.00 1wmpA1 PRO 568 HA 0.10 0.03 0.36 -0.51 4.44 4.42 1wmpA1 PRO 568 HB2 -0.10 0.29 0.02 -0.04 2.28 2.44 1wmpA1 PRO 568 HB3 0.02 0.00 0.04 -0.04 2.02 2.04 1wmpA1 PRO 568 HG2 -0.09 0.06 -0.01 -0.04 2.03 1.96 1wmpA1 PRO 568 HG3 0.02 0.00 -0.04 -0.04 2.03 1.96 1wmpA1 PRO 568 HD2 -0.37 0.36 -0.45 -0.04 3.68 3.18 1wmpA1 PRO 568 HD3 -0.54 -0.01 0.01 -0.04 3.65 3.07 1wmpA1 SER 569 H -0.33 0.37 -0.36 -0.55 8.46 7.60 1wmpA1 SER 569 HA -0.06 0.06 0.45 -0.75 4.49 4.19 1wmpA1 SER 569 HB2 -0.31 0.04 0.08 -0.04 3.95 3.72 1wmpA1 SER 569 HB3 -0.05 -0.07 -0.05 -0.04 3.93 3.72 1wmpA1 TYR 570 H -0.45 0.47 -0.12 -0.55 8.29 7.64 1wmpA1 TYR 570 HA -0.06 0.02 0.37 -0.75 4.56 4.13 1wmpA1 TYR 570 HB2 -0.19 0.05 0.02 -0.04 3.06 2.89 1wmpA1 TYR 570 HB3 -0.08 -0.03 -0.05 -0.04 2.98 2.79 1wmpA1 TYR 570 HD2 -0.36 0.01 -0.19 -0.04 7.15 6.56 1wmpA1 TYR 570 HE2 -0.31 0.02 -0.21 -0.04 6.85 6.31 1wmpA1 ILE 571 H 0.04 0.79 -0.06 -0.55 8.25 8.46 1wmpA1 ILE 571 HA 0.11 -0.07 0.34 -0.75 4.18 3.80 1wmpA1 ILE 571 HB 0.15 0.15 0.04 -0.04 1.89 2.19 1wmpA1 ILE 571 HG12 0.17 0.05 0.00 -0.04 1.49 1.67 1wmpA1 ILE 571 HG13 0.55 -0.01 -0.10 -0.04 1.21 1.61 1wmpA1 ILE 571 HG23 0.09 -0.00 -0.26 -0.04 0.93 0.72 1wmpA1 ILE 571 HD13 0.20 -0.01 -0.04 -0.04 0.88 0.99 1wmpA1 ALA 572 H 0.04 0.35 -0.56 -0.55 8.40 7.69 1wmpA1 ALA 572 HA 0.03 -0.00 0.33 -0.75 4.34 3.94 1wmpA1 ALA 572 HB3 0.02 0.08 0.10 -0.04 1.41 1.56 1wmpA1 GLN 573 H 0.05 0.50 -0.44 -0.55 8.47 8.04 1wmpA1 GLN 573 HA 0.03 0.04 0.43 -0.75 4.36 4.10 1wmpA1 GLN 573 HB2 0.04 -0.00 0.07 -0.04 2.15 2.21 1wmpA1 GLN 573 HB3 0.02 -0.08 0.07 -0.04 2.02 2.00 1wmpA1 GLN 573 HG2 0.03 -0.05 0.02 -0.04 2.40 2.35 1wmpA1 GLN 573 HG3 0.06 0.22 0.14 -0.04 2.39 2.76 1wmpA1 GLN 573 HE21 -0.02 -0.06 -0.02 -0.04 6.97 6.83 1wmpA1 GLN 573 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 1wmpA1 ASP 574 H 0.05 0.57 -0.31 -0.55 8.40 8.16 1wmpA1 ASP 574 HA 0.04 -0.16 0.37 -0.75 4.63 4.13 1wmpA1 ASP 574 HB2 0.03 0.12 -0.11 -0.04 2.71 2.71 1wmpA1 ASP 574 HB3 0.03 0.15 -0.04 -0.04 2.70 2.79 1wmpA1 ARG 575 H 0.05 0.04 -0.10 -0.55 8.46 7.89 1wmpA1 ARG 575 HA 0.03 0.19 0.59 -0.75 4.34 4.40 1wmpA1 ARG 575 HB2 0.05 -0.09 0.02 -0.04 1.90 1.84 1wmpA1 ARG 575 HB3 0.04 0.05 0.08 -0.04 1.80 1.92 1wmpA1 ARG 575 HG2 0.02 0.03 -0.00 -0.04 1.67 1.67 1wmpA1 ARG 575 HG3 0.03 0.03 -0.20 -0.04 1.67 1.48 1wmpA1 ARG 575 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 1wmpA1 ARG 575 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 1wmpA1 ASP 576 H 0.03 0.13 0.18 -0.55 8.40 8.19 1wmpA1 ASP 576 HA 0.04 0.19 0.70 -0.75 4.63 4.81 1wmpA1 ASP 576 HB2 0.03 0.02 0.14 -0.04 2.71 2.86 1wmpA1 ASP 576 HB3 0.03 -0.02 0.19 -0.04 2.70 2.85 1wmpA1 ILE 577 H 0.05 0.63 0.21 -0.55 8.25 8.59 1wmpA1 ILE 577 HA 0.07 0.18 0.76 -0.75 4.18 4.44 1wmpA1 ILE 577 HB 0.08 -0.03 -0.02 -0.04 1.89 1.88 1wmpA1 ILE 577 HG12 0.06 -0.03 -0.58 -0.04 1.49 0.90 1wmpA1 ILE 577 HG13 0.07 0.24 -0.43 -0.04 1.21 1.05 1wmpA1 ILE 577 HG23 0.09 0.02 -0.49 -0.04 0.93 0.51 1wmpA1 ILE 577 HD13 0.08 -0.01 -0.38 -0.04 0.88 0.53 1wmpA1 ASP 578 H 0.05 0.11 -0.01 -0.55 8.40 8.00 1wmpA1 ASP 578 HA 0.05 0.12 0.78 -0.75 4.63 4.82 1wmpA1 ASP 578 HB2 0.04 -0.05 0.17 -0.04 2.71 2.82 1wmpA1 ASP 578 HB3 0.04 -0.01 0.22 -0.04 2.70 2.91 1wmpA1 GLY 579 H 0.06 0.48 0.20 -0.55 8.43 8.61 1wmpA1 GLY 579 HA2 0.05 0.02 0.06 -0.51 4.01 3.63 1wmpA1 GLY 579 HA3 0.04 0.04 0.53 -0.51 4.01 4.11 1wmpA1 GLN 580 H 0.06 0.61 0.18 -0.55 8.47 8.78 1wmpA1 GLN 580 HA 0.06 0.11 0.71 -0.75 4.36 4.49 1wmpA1 GLN 580 HB2 0.06 0.02 -0.17 -0.04 2.15 2.03 1wmpA1 GLN 580 HB3 0.05 -0.10 0.10 -0.04 2.02 2.03 1wmpA1 GLN 580 HG2 0.05 -0.07 -1.06 -0.04 2.40 1.27 1wmpA1 GLN 580 HG3 0.05 0.19 -0.36 -0.04 2.39 2.23 1wmpA1 GLN 580 HE21 0.03 -0.06 -0.03 -0.04 6.97 6.86 1wmpA1 GLN 580 HE22 0.03 -0.00 -0.17 -0.04 7.69 7.51 1wmpA1 ASP 581 H 0.06 0.10 0.14 -0.55 8.40 8.15 1wmpA1 ASP 581 HA 0.14 0.30 0.71 -0.75 4.63 5.02 1wmpA1 ASP 581 HB2 -0.04 -0.04 0.15 -0.04 2.71 2.73 1wmpA1 ASP 581 HB3 0.02 -0.04 0.25 -0.04 2.70 2.89 1wmpA1 ILE 582 H 0.11 0.28 0.31 -0.55 8.25 8.40 1wmpA1 ILE 582 HA 0.12 0.15 1.26 -0.75 4.18 4.96 1wmpA1 ILE 582 HB 0.10 0.01 0.04 -0.04 1.89 2.00 1wmpA1 ILE 582 HG12 0.08 0.12 0.05 -0.04 1.49 1.71 1wmpA1 ILE 582 HG13 0.07 -0.09 -0.16 -0.04 1.21 0.99 1wmpA1 ILE 582 HG23 0.09 0.03 -0.30 -0.04 0.93 0.71 1wmpA1 ILE 582 HD13 0.08 0.03 -0.21 -0.04 0.88 0.73 1wmpA1 VAL 583 H 0.13 0.71 0.31 -0.55 8.24 8.84 1wmpA1 VAL 583 HA -0.07 0.16 1.12 -0.75 4.13 4.58 1wmpA1 VAL 583 HB 0.09 -0.06 -0.04 -0.04 2.12 2.07 1wmpA1 VAL 583 HG13 -0.84 0.01 -0.34 -0.04 0.97 -0.25 1wmpA1 VAL 583 HG23 0.07 -0.01 -0.26 -0.04 0.95 0.71 1wmpA1 VAL 584 H -0.15 0.75 0.40 -0.55 8.24 8.69 1wmpA1 VAL 584 HA 0.13 0.29 1.10 -0.75 4.13 4.89 1wmpA1 VAL 584 HB -0.05 -0.03 0.21 -0.04 2.12 2.21 1wmpA1 VAL 584 HG13 -0.03 0.00 -0.13 -0.04 0.97 0.77 1wmpA1 VAL 584 HG23 0.03 -0.01 -0.06 -0.04 0.95 0.88 1wmpA1 TRP 585 H 0.46 0.82 0.37 -0.55 7.97 9.07 1wmpA1 TRP 585 HA 0.02 0.34 1.08 -0.75 4.62 5.31 1wmpA1 TRP 585 HB2 0.08 -0.05 0.16 -0.04 3.23 3.39 1wmpA1 TRP 585 HB3 -0.07 -0.02 -0.04 -0.04 3.23 3.06 1wmpA1 TRP 585 HD1 0.11 0.20 -0.26 -0.04 7.22 7.23 1wmpA1 TRP 585 HE1 0.04 -0.03 -0.19 -0.04 10.20 9.98 1wmpA1 TRP 585 HE3 -0.13 -0.00 -0.17 -0.04 7.59 7.25 1wmpA1 TRP 585 HZ2 -0.11 0.04 -0.22 -0.04 7.44 7.11 1wmpA1 TRP 585 HZ3 -0.09 -0.03 -0.29 -0.04 7.13 6.67 1wmpA1 TRP 585 HH2 -0.11 0.03 -0.68 -0.04 7.19 6.40 1wmpA1 HIS 586 H 0.14 0.52 0.30 -0.55 8.41 8.83 1wmpA1 HIS 586 HA 0.06 0.36 1.22 -0.75 4.63 5.52 1wmpA1 HIS 586 HB2 -0.23 -0.05 0.01 -0.04 3.26 2.96 1wmpA1 HIS 586 HB3 -0.37 -0.09 0.15 -0.04 3.20 2.84 1wmpA1 HIS 586 HD2 -0.87 -0.08 -0.13 -0.04 6.97 5.85 1wmpA1 HIS 586 HE1 0.13 -0.12 0.09 -0.04 7.75 7.80 1wmpA1 THR 587 H 0.09 0.76 0.38 -0.55 8.28 8.97 1wmpA1 THR 587 HA 0.06 0.24 0.96 -0.75 4.39 4.90 1wmpA1 THR 587 HB 0.13 0.06 0.25 -0.04 4.32 4.72 1wmpA1 THR 587 HG23 -0.02 -0.04 -0.17 -0.04 1.22 0.94 1wmpA1 PHE 588 H -0.28 0.60 0.36 -0.55 8.34 8.46 1wmpA1 PHE 588 HA -0.04 0.11 0.67 -0.75 4.62 4.60 1wmpA1 PHE 588 HB2 0.03 -0.03 0.11 -0.04 3.15 3.22 1wmpA1 PHE 588 HB3 -0.23 0.05 -0.09 -0.04 3.06 2.75 1wmpA1 PHE 588 HD2 -0.17 0.02 -0.34 -0.04 7.28 6.76 1wmpA1 PHE 588 HE2 -0.07 -0.01 -0.13 -0.04 7.38 7.13 1wmpA1 PHE 588 HZ -0.26 -0.02 -0.12 -0.04 7.32 6.88 1wmpA1 GLY 589 H 0.14 0.26 0.21 -0.55 8.43 8.50 1wmpA1 GLY 589 HA2 0.13 0.06 0.75 -0.51 4.01 4.45 1wmpA1 GLY 589 HA3 -0.06 0.06 0.45 -0.51 4.01 3.95 1wmpA1 LEU 590 H -0.04 0.55 0.38 -0.55 8.37 8.71 1wmpA1 LEU 590 HA -0.03 0.18 0.96 -0.75 4.35 4.70 1wmpA1 LEU 590 HB2 -0.28 -0.06 0.08 -0.04 1.64 1.34 1wmpA1 LEU 590 HB3 -0.29 0.06 -0.05 -0.04 1.64 1.32 1wmpA1 LEU 590 HG 0.08 -0.08 -0.19 -0.04 1.64 1.41 1wmpA1 LEU 590 HD13 0.01 0.00 -0.19 -0.04 0.93 0.71 1wmpA1 LEU 590 HD23 0.09 0.07 -0.15 -0.04 0.89 0.86 1wmpA1 THR 591 H -0.09 0.24 0.20 -0.55 8.28 8.07 1wmpA1 THR 591 HA -0.35 0.17 1.01 -0.75 4.39 4.47 1wmpA1 THR 591 HB -0.09 -0.03 0.17 -0.04 4.32 4.33 1wmpA1 THR 591 HG23 -0.42 -0.00 -0.12 -0.04 1.22 0.64 1wmpA1 HIS 592 H -0.56 0.84 0.35 -0.55 8.41 8.49 1wmpA1 HIS 592 HA -0.30 0.16 1.10 -0.75 4.63 4.83 1wmpA1 HIS 592 HB2 -0.88 0.06 -0.01 -0.04 3.26 2.39 1wmpA1 HIS 592 HB3 -0.28 0.01 -0.14 -0.04 3.20 2.75 1wmpA1 HIS 592 HD2 -0.09 0.22 -0.28 -0.04 6.97 6.77 1wmpA1 HIS 592 HE1 -0.11 0.02 -0.12 -0.04 7.75 7.50 1wmpA1 PHE 593 H -0.04 0.22 0.00 -0.55 8.34 7.96 1wmpA1 PHE 593 HA -0.27 0.15 0.70 -0.75 4.62 4.45 1wmpA1 PHE 593 HB2 -0.20 -0.03 0.15 -0.04 3.15 3.04 1wmpA1 PHE 593 HB3 -0.39 0.03 0.05 -0.04 3.06 2.70 1wmpA1 PHE 593 HD2 -1.57 0.02 -0.05 -0.04 7.28 5.64 1wmpA1 PHE 593 HE2 -0.29 0.01 -0.06 -0.04 7.38 7.01 1wmpA1 PHE 593 HZ -0.14 -0.01 -0.06 -0.04 7.32 7.07 1wmpA1 PRO 594 HA 0.06 -0.08 0.31 -0.51 4.44 4.22 1wmpA1 PRO 594 HB2 0.21 0.01 -0.09 -0.04 2.28 2.36 1wmpA1 PRO 594 HB3 0.18 0.05 -0.08 -0.04 2.02 2.13 1wmpA1 PRO 594 HG2 0.39 0.13 -0.16 -0.04 2.03 2.35 1wmpA1 PRO 594 HG3 0.30 -0.02 -0.11 -0.04 2.03 2.15 1wmpA1 PRO 594 HD2 0.42 0.17 -0.10 -0.04 3.68 4.13 1wmpA1 PRO 594 HD3 0.14 0.21 -0.49 -0.04 3.65 3.47 1wmpA1 ARG 595 H 0.05 0.06 0.14 -0.55 8.46 8.16 1wmpA1 ARG 595 HA 0.06 0.23 0.77 -0.75 4.34 4.64 1wmpA1 ARG 595 HB2 0.03 -0.11 0.02 -0.04 1.90 1.80 1wmpA1 ARG 595 HB3 0.03 -0.04 0.18 -0.04 1.80 1.92 1wmpA1 ARG 595 HG2 0.03 0.07 0.02 -0.04 1.67 1.74 1wmpA1 ARG 595 HG3 0.02 0.02 0.03 -0.04 1.67 1.69 1wmpA1 ARG 595 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 1wmpA1 ARG 595 HD3 0.00 0.03 0.01 -0.04 3.22 3.22 1wmpA1 VAL 596 H 0.03 0.16 0.19 -0.55 8.24 8.07 1wmpA1 VAL 596 HA 0.08 0.18 0.50 -0.75 4.13 4.14 1wmpA1 VAL 596 HB 0.04 -0.08 0.13 -0.04 2.12 2.16 1wmpA1 VAL 596 HG13 0.07 0.08 0.05 -0.04 0.97 1.12 1wmpA1 VAL 596 HG23 -0.01 0.02 0.11 -0.04 0.95 1.03 1wmpA1 GLU 597 H 0.05 -0.02 -0.17 -0.55 8.60 7.91 1wmpA1 GLU 597 HA 0.05 0.17 0.41 -0.75 4.29 4.16 1wmpA1 GLU 597 HB2 0.02 -0.07 0.02 -0.04 2.09 2.02 1wmpA1 GLU 597 HB3 0.01 0.06 0.08 -0.04 1.99 2.10 1wmpA1 GLU 597 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 1wmpA1 GLU 597 HG3 0.02 0.06 0.04 -0.04 2.34 2.42 1wmpA1 ASP 598 H 0.09 0.31 -0.70 -0.55 8.40 7.56 1wmpA1 ASP 598 HA 0.03 0.15 0.62 -0.75 4.63 4.67 1wmpA1 ASP 598 HB2 0.12 0.18 -0.00 -0.04 2.71 2.96 1wmpA1 ASP 598 HB3 0.10 -0.04 0.03 -0.04 2.70 2.75 1wmpA1 TRP 599 H 0.23 0.50 -0.32 -0.55 7.97 7.83 1wmpA1 TRP 599 HA 0.01 0.06 0.66 -0.75 4.62 4.60 1wmpA1 TRP 599 HB2 0.02 -0.06 -0.13 -0.04 3.23 3.01 1wmpA1 TRP 599 HB3 0.01 0.16 0.08 -0.04 3.23 3.44 1wmpA1 TRP 599 HD1 0.00 0.03 -0.18 -0.04 7.22 7.03 1wmpA1 TRP 599 HE1 -0.01 0.02 -0.15 -0.04 10.20 10.02 1wmpA1 TRP 599 HE3 0.02 -0.02 -0.13 -0.04 7.59 7.41 1wmpA1 TRP 599 HZ2 -0.02 -0.02 -0.14 -0.04 7.44 7.22 1wmpA1 TRP 599 HZ3 0.03 0.06 -0.12 -0.04 7.13 7.06 1wmpA1 TRP 599 HH2 0.07 -0.09 -0.47 -0.04 7.19 6.65 1wmpA1 PRO 600 HA -2.59 0.04 0.32 -0.51 4.44 1.70 1wmpA1 PRO 600 HB2 -0.54 0.13 0.05 -0.04 2.28 1.89 1wmpA1 PRO 600 HB3 -1.04 -0.01 0.08 -0.04 2.02 1.01 1wmpA1 PRO 600 HG2 -0.15 0.02 -0.05 -0.04 2.03 1.82 1wmpA1 PRO 600 HG3 -0.15 -0.04 -0.11 -0.04 2.03 1.69 1wmpA1 PRO 600 HD2 -0.15 0.17 0.38 -0.04 3.68 4.05 1wmpA1 PRO 600 HD3 -0.23 0.08 0.08 -0.04 3.65 3.53 1wmpA1 ILE 601 H -0.26 0.34 -0.17 -0.55 8.25 7.62 1wmpA1 ILE 601 HA -0.26 0.14 0.77 -0.75 4.18 4.07 1wmpA1 ILE 601 HB -0.90 -0.04 -0.11 -0.04 1.89 0.79 1wmpA1 ILE 601 HG12 -0.29 0.10 -0.10 -0.04 1.49 1.15 1wmpA1 ILE 601 HG13 -0.36 0.10 -0.00 -0.04 1.21 0.91 1wmpA1 ILE 601 HG23 -0.39 -0.02 -0.08 -0.04 0.93 0.40 1wmpA1 ILE 601 HD13 -0.67 -0.04 -0.05 -0.04 0.88 0.08 1wmpA1 MET 602 H -0.09 0.48 0.28 -0.55 8.47 8.59 1wmpA1 MET 602 HA -0.04 0.24 0.87 -0.75 4.52 4.84 1wmpA1 MET 602 HB2 -0.00 -0.00 0.07 -0.04 2.15 2.17 1wmpA1 MET 602 HB3 0.05 0.04 0.09 -0.04 2.03 2.17 1wmpA1 MET 602 HG2 0.04 0.08 -0.15 -0.04 2.63 2.55 1wmpA1 MET 602 HG3 -0.01 0.05 -0.24 -0.04 2.56 2.32 1wmpA1 MET 602 HE3 -0.05 0.04 -0.14 -0.04 2.10 1.92 1wmpA1 PRO 603 HA -0.05 0.00 0.47 -0.51 4.44 4.35 1wmpA1 PRO 603 HB2 -0.03 0.05 -0.04 -0.04 2.28 2.22 1wmpA1 PRO 603 HB3 -0.03 -0.03 0.10 -0.04 2.02 2.02 1wmpA1 PRO 603 HG2 -0.02 -0.03 0.05 -0.04 2.03 1.99 1wmpA1 PRO 603 HG3 -0.04 0.07 0.09 -0.04 2.03 2.11 1wmpA1 PRO 603 HD2 -0.03 -0.01 0.14 -0.04 3.68 3.74 1wmpA1 PRO 603 HD3 -0.03 0.35 0.33 -0.04 3.65 4.25 1wmpA1 VAL 604 H -0.03 0.03 0.14 -0.55 8.24 7.83 1wmpA1 VAL 604 HA -0.02 0.29 0.42 -0.75 4.13 4.07 1wmpA1 VAL 604 HB -0.02 -0.06 0.09 -0.04 2.12 2.09 1wmpA1 VAL 604 HG13 -0.04 -0.03 -0.27 -0.04 0.97 0.59 1wmpA1 VAL 604 HG23 0.05 -0.00 -0.07 -0.04 0.95 0.88 1wmpA1 ASP 605 H -0.02 0.56 0.42 -0.55 8.40 8.81 1wmpA1 ASP 605 HA 0.01 0.12 0.86 -0.75 4.63 4.87 1wmpA1 ASP 605 HB2 0.01 0.11 0.02 -0.04 2.71 2.80 1wmpA1 ASP 605 HB3 0.12 -0.08 0.08 -0.04 2.70 2.79 1wmpA1 THR 606 H 0.02 0.18 0.18 -0.55 8.28 8.11 1wmpA1 THR 606 HA -0.06 0.40 1.32 -0.75 4.39 5.30 1wmpA1 THR 606 HB -0.07 0.00 0.03 -0.04 4.32 4.24 1wmpA1 THR 606 HG23 -0.09 -0.00 -0.26 -0.04 1.22 0.84 1wmpA1 VAL 607 H -0.06 0.53 0.39 -0.55 8.24 8.54 1wmpA1 VAL 607 HA 0.26 0.10 0.60 -0.75 4.13 4.33 1wmpA1 VAL 607 HB 0.14 0.08 -0.24 -0.04 2.12 2.06 1wmpA1 VAL 607 HG13 0.21 -0.01 -0.16 -0.04 0.97 0.96 1wmpA1 VAL 607 HG23 0.28 0.02 0.04 -0.04 0.95 1.25 1wmpA1 GLY 608 H -0.51 0.22 0.19 -0.55 8.43 7.78 1wmpA1 GLY 608 HA2 -0.39 0.01 0.39 -0.51 4.01 3.52 1wmpA1 GLY 608 HA3 -0.37 0.28 0.62 -0.51 4.01 4.03 1wmpA1 PHE 609 H -0.61 0.62 0.43 -0.55 8.34 8.23 1wmpA1 PHE 609 HA -0.14 0.14 0.60 -0.75 4.62 4.47 1wmpA1 PHE 609 HB2 -0.08 0.09 0.17 -0.04 3.15 3.29 1wmpA1 PHE 609 HB3 -0.22 0.07 -0.03 -0.04 3.06 2.83 1wmpA1 PHE 609 HD2 -0.71 0.02 -0.31 -0.04 7.28 6.24 1wmpA1 PHE 609 HE2 -0.20 -0.00 -0.14 -0.04 7.38 7.00 1wmpA1 PHE 609 HZ 0.04 -0.01 -0.12 -0.04 7.32 7.19 1wmpA1 LYS 610 H 0.29 0.55 0.42 -0.55 8.42 9.12 1wmpA1 LYS 610 HA 0.07 0.16 0.96 -0.75 4.32 4.75 1wmpA1 LYS 610 HB2 0.11 0.09 0.09 -0.04 1.87 2.12 1wmpA1 LYS 610 HB3 0.06 -0.01 -0.13 -0.04 1.79 1.67 1wmpA1 LYS 610 HG2 0.17 0.01 0.05 -0.04 1.46 1.65 1wmpA1 LYS 610 HG3 0.16 -0.01 -0.22 -0.04 1.46 1.36 1wmpA1 LYS 610 HD2 -0.04 -0.01 -0.12 -0.04 1.69 1.49 1wmpA1 LYS 610 HD3 0.02 -0.00 -0.11 -0.04 1.68 1.54 1wmpA1 LYS 610 HE2 -0.08 0.01 -0.06 -0.04 2.99 2.82 1wmpA1 LYS 610 HE3 -0.28 -0.01 -0.07 -0.04 2.99 2.59 1wmpA1 LEU 611 H 0.25 0.81 0.44 -0.55 8.37 9.32 1wmpA1 LEU 611 HA 0.30 0.41 1.08 -0.75 4.35 5.39 1wmpA1 LEU 611 HB2 0.31 -0.04 0.13 -0.04 1.64 2.00 1wmpA1 LEU 611 HB3 0.41 -0.00 -0.10 -0.04 1.64 1.91 1wmpA1 LEU 611 HG 0.26 0.04 -0.19 -0.04 1.64 1.72 1wmpA1 LEU 611 HD13 0.37 -0.02 -0.17 -0.04 0.93 1.07 1wmpA1 LEU 611 HD23 0.14 -0.00 -0.14 -0.04 0.89 0.85 1wmpA1 ARG 612 H 0.24 0.59 0.33 -0.55 8.46 9.07 1wmpA1 ARG 612 HA 0.13 0.16 0.97 -0.75 4.34 4.85 1wmpA1 ARG 612 HB2 0.14 -0.01 0.08 -0.04 1.90 2.07 1wmpA1 ARG 612 HB3 0.03 0.07 0.06 -0.04 1.80 1.91 1wmpA1 ARG 612 HG2 0.04 -0.02 -0.10 -0.04 1.67 1.55 1wmpA1 ARG 612 HG3 0.14 -0.03 -0.17 -0.04 1.67 1.57 1wmpA1 ARG 612 HD2 -0.26 -0.00 -0.06 -0.04 3.22 2.86 1wmpA1 ARG 612 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 1wmpA1 PRO 613 HA -1.50 0.14 0.61 -0.51 4.44 3.18 1wmpA1 PRO 613 HB2 -0.01 -0.18 0.09 -0.04 2.28 2.14 1wmpA1 PRO 613 HB3 -0.40 0.10 0.15 -0.04 2.02 1.83 1wmpA1 PRO 613 HG2 -0.02 -0.04 0.12 -0.04 2.03 2.05 1wmpA1 PRO 613 HG3 0.09 0.28 0.16 -0.04 2.03 2.51 1wmpA1 PRO 613 HD2 -0.00 0.02 0.13 -0.04 3.68 3.78 1wmpA1 PRO 613 HD3 -0.01 0.29 -0.12 -0.04 3.65 3.77 1wmpA1 GLU 614 H -0.20 0.90 0.28 -0.55 8.60 9.03 1wmpA1 GLU 614 HA -0.02 0.13 0.76 -0.75 4.29 4.40 1wmpA1 GLU 614 HB2 -0.02 0.03 -0.20 -0.04 2.09 1.85 1wmpA1 GLU 614 HB3 0.00 -0.05 -0.27 -0.04 1.99 1.63 1wmpA1 GLU 614 HG2 0.01 -0.02 -0.16 -0.04 2.34 2.13 1wmpA1 GLU 614 HG3 0.01 0.04 -0.18 -0.04 2.34 2.18 1wmpA1 GLY 615 H 0.02 0.15 -0.01 -0.55 8.43 8.05 1wmpA1 GLY 615 HA2 0.02 0.05 0.28 -0.51 4.01 3.85 1wmpA1 GLY 615 HA3 0.01 0.17 0.47 -0.51 4.01 4.15 1wmpA1 PHE 616 H 0.06 -0.03 -0.15 -0.55 8.34 7.67 1wmpA1 PHE 616 HA -0.16 0.06 0.58 -0.75 4.62 4.34 1wmpA1 PHE 616 HB2 -0.25 0.17 0.17 -0.04 3.15 3.20 1wmpA1 PHE 616 HB3 -0.58 -0.06 0.11 -0.04 3.06 2.48 1wmpA1 PHE 616 HD2 -1.07 -0.03 -0.12 -0.04 7.28 6.02 1wmpA1 PHE 616 HE2 -0.22 -0.00 -0.06 -0.04 7.38 7.06 1wmpA1 PHE 616 HZ -0.11 0.06 -0.10 -0.04 7.32 7.12 1wmpA1 PHE 617 H 0.14 -0.05 -0.02 -0.55 8.34 7.86 1wmpA1 PHE 617 HA -0.09 0.21 0.73 -0.75 4.62 4.71 1wmpA1 PHE 617 HB2 -0.01 0.02 0.03 -0.04 3.15 3.14 1wmpA1 PHE 617 HB3 -0.02 -0.03 0.16 -0.04 3.06 3.13 1wmpA1 PHE 617 HD2 -0.01 -0.05 0.03 -0.04 7.28 7.21 1wmpA1 PHE 617 HE2 -0.13 0.05 -0.01 -0.04 7.38 7.25 1wmpA1 PHE 617 HZ -1.39 0.04 -0.04 -0.04 7.32 5.89 1wmpA1 ASP 618 H 0.14 0.17 0.14 -0.55 8.40 8.31 1wmpA1 ASP 618 HA 0.02 0.12 0.72 -0.75 4.63 4.74 1wmpA1 ASP 618 HB2 0.04 0.03 0.07 -0.04 2.71 2.81 1wmpA1 ASP 618 HB3 0.01 0.01 0.13 -0.04 2.70 2.81 1wmpA1 ARG 619 H 0.10 0.30 -0.06 -0.55 8.46 8.26 1wmpA1 ARG 619 HA 0.02 0.08 0.30 -0.75 4.34 3.98 1wmpA1 ARG 619 HB2 -0.00 -0.07 0.13 -0.04 1.90 1.92 1wmpA1 ARG 619 HB3 0.01 0.21 0.02 -0.04 1.80 2.00 1wmpA1 ARG 619 HG2 0.02 -0.16 -0.29 -0.04 1.67 1.20 1wmpA1 ARG 619 HG3 -0.01 0.25 -0.31 -0.04 1.67 1.56 1wmpA1 ARG 619 HD2 0.00 -0.01 -0.08 -0.04 3.22 3.09 1wmpA1 ARG 619 HD3 -0.00 -0.01 -0.05 -0.04 3.22 3.12 1wmpA1 SER 620 H -0.02 0.12 0.10 -0.55 8.46 8.12 1wmpA1 SER 620 HA -0.07 0.14 0.41 -0.75 4.49 4.21 1wmpA1 SER 620 HB2 -0.02 0.07 0.11 -0.04 3.95 4.07 1wmpA1 SER 620 HB3 -0.03 -0.01 0.11 -0.04 3.93 3.97 1wmpA1 PRO 621 HA -0.17 0.13 0.71 -0.51 4.44 4.59 1wmpA1 PRO 621 HB2 -0.51 0.09 0.16 -0.04 2.28 1.98 1wmpA1 PRO 621 HB3 -1.25 -0.01 0.12 -0.04 2.02 0.84 1wmpA1 PRO 621 HG2 -0.43 0.06 -0.03 -0.04 2.03 1.59 1wmpA1 PRO 621 HG3 -1.45 0.11 0.05 -0.04 2.03 0.70 1wmpA1 PRO 621 HD2 -0.22 0.06 0.25 -0.04 3.68 3.73 1wmpA1 PRO 621 HD3 -0.39 0.16 0.21 -0.04 3.65 3.59 1wmpA1 VAL 622 H -0.07 0.06 -0.35 -0.55 8.24 7.34 1wmpA1 VAL 622 HA -0.01 0.29 0.94 -0.75 4.13 4.60 1wmpA1 VAL 622 HB 0.04 0.02 0.13 -0.04 2.12 2.26 1wmpA1 VAL 622 HG13 0.03 -0.00 -0.30 -0.04 0.97 0.66 1wmpA1 VAL 622 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.84 1wmpA1 LEU 623 H -0.01 0.23 -0.26 -0.55 8.37 7.78 1wmpA1 LEU 623 HA 0.08 0.12 0.47 -0.75 4.35 4.27 1wmpA1 LEU 623 HB2 0.00 0.03 -0.02 -0.04 1.64 1.62 1wmpA1 LEU 623 HB3 0.02 0.02 0.03 -0.04 1.64 1.67 1wmpA1 LEU 623 HG -0.01 0.02 -0.04 -0.04 1.64 1.56 1wmpA1 LEU 623 HD13 -0.01 -0.00 -0.01 -0.04 0.93 0.86 1wmpA1 LEU 623 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 1wmpA1 ASP 624 H 0.01 0.07 -0.36 -0.55 8.40 7.56 1wmpA1 ASP 624 HA 0.02 0.17 0.56 -0.75 4.63 4.63 1wmpA1 ASP 624 HB2 -0.01 0.00 0.10 -0.04 2.71 2.76 1wmpA1 ASP 624 HB3 -0.00 -0.04 -0.02 -0.04 2.70 2.61 1wmpA1 VAL 625 H 0.03 0.22 -0.61 -0.55 8.24 7.33 1wmpA1 VAL 625 HA -0.01 0.07 0.54 -0.75 4.13 3.98 1wmpA1 VAL 625 HB 0.03 0.06 0.09 -0.04 2.12 2.25 1wmpA1 VAL 625 HG13 0.00 0.06 -0.04 -0.04 0.97 0.95 1wmpA1 VAL 625 HG23 0.01 -0.06 0.03 -0.04 0.95 0.89 1wmpA1 PRO 626 HA -0.01 0.08 0.48 -0.51 4.44 4.48 1wmpA1 PRO 626 HB2 -0.01 -0.13 0.05 -0.04 2.28 2.14 1wmpA1 PRO 626 HB3 -0.01 0.06 0.11 -0.04 2.02 2.14 1wmpA1 PRO 626 HG2 -0.01 0.02 -0.02 -0.04 2.03 1.98 1wmpA1 PRO 626 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 1wmpA1 PRO 626 HD2 -0.02 0.05 0.23 -0.04 3.68 3.90 1wmpA1 PRO 626 HD3 -0.02 0.24 0.26 -0.04 3.65 4.09 1wmpA1 ALA 627 H -0.03 0.06 0.17 -0.55 8.40 8.06 1wmpA1 ALA 627 HA -0.09 0.22 0.69 -0.75 4.34 4.41 1wmpA1 ALA 627 HB3 -0.06 -0.00 0.13 -0.04 1.41 1.43 1wmpA1 ASN 628 H -0.02 0.01 -0.05 -0.55 8.53 7.93 1wmpA1 ASN 628 HA -0.01 0.03 0.17 -0.75 4.76 4.19 1wmpA1 ASN 628 HB2 -0.01 0.22 -0.31 -0.04 2.88 2.74 1wmpA1 ASN 628 HB3 0.00 -0.00 0.06 -0.04 2.79 2.81 1wmpA1 ASN 628 HD21 0.00 -0.00 -0.09 -0.04 7.03 6.89 1wmpA1 ASN 628 HD22 -0.00 0.13 -0.28 -0.04 7.74 7.54