*HEADER UNKNOWN FUNCTION 09-OCT-13 SMS21046 *TITLE AIP-II *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: AIP-II; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES *KEYWDS AUTOINDUCING PEPTIDE, UNKNOWN FUNCTION *EXPDTA SOLUTION NMR *NUMMDL 10 *AUTHOR Y.TAL-GAN, M.IVANCIC, G.CORNILESCU, C.C.CORNILESCU, H.E.BLACKWELL assign (resid 1 and name HA# ) (resid 2 and name HN ) 2.9 0.6 0.6 assign (resid 2 and name HA ) (resid 2 and name HB ) 2.1 0.4 0.5 assign (resid 2 and name HA ) (resid 2 and name HG# ) 2.7 0.5 0.5 assign (resid 2 and name HA ) (resid 2 and name HN ) 2.5 0.5 0.5 assign (resid 2 and name HB ) (resid 2 and name HG# ) 2.3 0.5 0.5 assign (resid 2 and name HB ) (resid 2 and name HN ) 2.8 0.6 0.6 assign (resid 2 and name HG# ) (resid 2 and name HN ) 3.0 0.6 0.6 assign (resid 2 and name HA ) (resid 3 and name HN ) 3.0 0.6 0.6 assign (resid 2 and name HB ) (resid 3 and name HN ) 2.7 0.5 0.5 assign (resid 2 and name HG# ) (resid 3 and name HN ) 2.5 0.5 0.5 assign (resid 3 and name HA ) (resid 3 and (name HB1 or name HB2 )) 3.1 0.6 0.6 assign (resid 3 and name HA ) (resid 3 and (name HB2 or name HB1 )) 3.2 0.6 0.6 assign (resid 3 and name HA ) (resid 3 and name HN ) 3.3 0.7 0.7 assign (resid 3 and (name HB1 or name HB2 )) (resid 3 and (name HD1 or name HD2 )) 3.7 0.7 0.7 assign (resid 3 and (name HB1 or name HB2 )) (resid 3 and (name HD2 or name HD1 )) 4.0 0.8 0.8 assign (resid 3 and (name HB1 or name HB2 )) (resid 3 and name HN ) 2.3 0.5 0.5 assign (resid 3 and (name HB2 or name HB1 )) (resid 3 and (name HD1 or name HD2 )) 3.6 0.7 0.7 assign (resid 3 and (name HB2 or name HB1 )) (resid 3 and (name HD2 or name HD1 )) 3.4 0.7 0.7 assign (resid 3 and (name HB2 or name HB1 )) (resid 3 and name HN ) 3.3 0.7 0.7 assign (resid 3 and (name HD1 or name HD2 )) (resid 3 and name HN ) 3.1 0.6 0.6 assign (resid 3 and name HA ) (resid 4 and name HN ) 2.8 0.6 0.6 assign (resid 3 and (name HB1 or name HB2 )) (resid 4 and name HN ) 3.8 0.8 0.8 assign (resid 3 and (name HB2 or name HB1 )) (resid 4 and name HN ) 4.3 0.9 0.9 assign (resid 4 and name HA ) (resid 4 and name HB# ) 2.6 0.5 0.5 assign (resid 4 and name HB# ) (resid 4 and name HN ) 3.2 0.6 0.6 assign (resid 4 and name HA ) (resid 5 and name HN ) 3.0 0.6 0.6 assign (resid 4 and name HB# ) (resid 5 and name HA ) 3.5 0.7 0.7 assign (resid 4 and name HB# ) (resid 5 and name HN ) 3.9 0.8 0.8 assign (resid 5 and name HA ) (resid 5 and (name HB1 or name HB2 )) 3.5 0.7 0.7 assign (resid 5 and name HA ) (resid 5 and name HN ) 3.8 0.8 0.8 assign (resid 5 and (name HB1 or name HB2 )) (resid 5 and name HN ) 3.9 0.8 0.8 assign (resid 5 and (name HB2 or name HB1 )) (resid 5 and name HN ) 3.3 0.7 0.7 assign (resid 5 and name HA ) (resid 6 and name HN ) 2.8 0.6 0.6 assign (resid 5 and (name HB1 or name HB2 )) (resid 6 and name HN ) 4.2 0.8 0.8 assign (resid 5 and (name HB2 or name HB1 )) (resid 6 and name HN ) 4.6 0.9 0.9 assign (resid 6 and name HA ) (resid 6 and name HB# ) 3.1 0.6 0.6 assign (resid 6 and name HA ) (resid 6 and name HN ) 3.5 0.7 0.7 assign (resid 6 and name HB# ) (resid 6 and name HN ) 2.6 0.5 0.5 assign (resid 6 and name HA ) (resid 7 and name HN ) 3.1 0.6 0.6 assign (resid 6 and name HN ) (resid 7 and name HN ) 3.0 0.6 0.6 assign (resid 7 and name HA ) (resid 7 and name HB# ) 3.3 0.7 0.7 assign (resid 7 and name HA ) (resid 7 and name HN ) 3.1 0.6 0.6 assign (resid 7 and name HB# ) (resid 7 and name HN ) 2.8 0.6 0.6 assign (resid 7 and name HA ) (resid 8 and name HN ) 3.7 0.7 0.7 assign (resid 7 and name HB# ) (resid 8 and name HN ) 3.2 0.6 0.6 assign (resid 7 and name HN ) (resid 8 and name HN ) 4.0 0.8 0.8 assign (resid 7 and name HB# ) (resid 9 and (name HB2 or name HB1 )) 4.9 1.0 1.0 assign (resid 8 and name HA ) (resid 8 and (name HB1 or name HB2 )) 3.3 0.7 0.7 assign (resid 8 and name HA ) (resid 8 and (name HB2 or name HB1 )) 3.0 0.6 0.6 assign (resid 8 and name HA ) (resid 8 and (name HD1# or name HD2# )) 3.3 0.7 0.7 assign (resid 8 and name HA ) (resid 8 and (name HD2# or name HD1# )) 3.2 0.6 0.6 assign (resid 8 and name HA ) (resid 8 and name HG ) 3.3 0.7 0.7 assign (resid 8 and name HA ) (resid 8 and name HN ) 3.7 0.9 0.7 assign (resid 8 and (name HB1 or name HB2 )) (resid 8 and (name HD1# or name HD2# )) 3.0 0.7 0.6 assign (resid 8 and (name HB1 or name HB2 )) (resid 8 and (name HD2# or name HD1# )) 2.0 0.4 0.4 assign (resid 8 and (name HB1 or name HB2 )) (resid 8 and name HN ) 3.2 0.6 0.6 assign (resid 8 and (name HB2 or name HB1 )) (resid 8 and (name HD1# or name HD2# )) 1.9 0.4 0.4 assign (resid 8 and (name HB2 or name HB1 )) (resid 8 and (name HD2# or name HD1# )) 1.9 0.4 0.4 assign (resid 8 and (name HB2 or name HB1 )) (resid 8 and name HN ) 4.1 0.8 0.8 assign (resid 8 and (name HD1# or name HD2# )) (resid 8 and name HG ) 2.6 0.5 0.5 assign (resid 8 and (name HD2# or name HD1# )) (resid 8 and name HG ) 2.7 0.5 0.5 assign (resid 8 and (name HD2# or name HD1# )) (resid 8 and name HN ) 4.8 1.0 1.0 assign (resid 8 and name HG ) (resid 8 and name HN ) 3.2 0.6 0.6 assign (resid 8 and name HA ) (resid 9 and name HN ) 3.7 0.7 0.7 assign (resid 8 and (name HB1 or name HB2 )) (resid 9 and name HD# ) 3.8 0.8 0.8 assign (resid 8 and (name HB1 or name HB2 )) (resid 9 and name HN ) 4.2 0.8 0.8 assign (resid 8 and (name HB2 or name HB1 )) (resid 9 and name HD# ) 4.1 0.8 0.8 assign (resid 8 and (name HB2 or name HB1 )) (resid 9 and name HN ) 4.5 0.9 0.9 assign (resid 8 and (name HD2# or name HD1# )) (resid 9 and name HE# ) 4.8 1.0 1.0 assign (resid 8 and name HN ) (resid 9 and name HN ) 3.1 0.6 0.6 assign (resid 9 and name HA ) (resid 9 and (name HB1 or name HB2 )) 3.5 0.7 0.7 assign (resid 9 and name HA ) (resid 9 and (name HB2 or name HB1 )) 3.3 0.7 0.7 assign (resid 9 and name HA ) (resid 9 and name HD# ) 2.9 0.6 0.6 assign (resid 9 and name HA ) (resid 9 and name HE# ) 4.0 0.8 0.8 assign (resid 9 and name HA ) (resid 9 and name HN ) 3.6 0.7 0.7 assign (resid 9 and (name HB1 or name HB2 )) (resid 9 and name HD# ) 3.2 0.6 0.6 assign (resid 9 and (name HB1 or name HB2 )) (resid 9 and name HE# ) 3.2 0.6 0.6 assign (resid 9 and (name HB2 or name HB1 )) (resid 9 and name HD# ) 2.9 0.6 0.6 assign (resid 9 and (name HB2 or name HB1 )) (resid 9 and name HE# ) 3.8 0.8 0.8 assign (resid 9 and (name HB2 or name HB1 )) (resid 9 and name HN ) 2.2 0.4 0.4 assign (resid 9 and name HD# ) (resid 9 and name HN ) 3.6 0.7 0.7 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 GLY 1 HT1 GLY 1 31.315 4.614 4.731 2 H2 GLY 1 HT2 GLY 1 32.069 5.439 3.451 3 H3 GLY 1 HT3 GLY 1 32.653 3.923 3.950 4 HA2 GLY 1 HA2 GLY 1 29.931 4.335 2.849 5 HA3 GLY 1 HA1 GLY 1 31.318 3.880 1.859 6 H VAL 2 HN VAL 2 32.274 2.475 4.483 7 HA VAL 2 HA VAL 2 30.533 0.100 4.302 8 HB VAL 2 HB VAL 2 32.632 -1.297 4.402 9 HG11 VAL 2 HG11 VAL 2 31.316 -0.864 2.307 10 HG12 VAL 2 HG12 VAL 2 33.031 -1.152 2.010 11 HG13 VAL 2 HG13 VAL 2 32.392 0.491 1.964 12 HG21 VAL 2 HG21 VAL 2 34.020 0.737 5.153 13 HG22 VAL 2 HG22 VAL 2 34.007 1.227 3.458 14 HG23 VAL 2 HG23 VAL 2 34.744 -0.305 3.928 15 H ASN 3 HN ASN 3 30.992 -1.461 6.108 16 HA ASN 3 HA ASN 3 32.189 -0.302 8.501 17 HB2 ASN 3 HB2 ASN 3 29.753 0.480 8.336 18 HB3 ASN 3 HB1 ASN 3 29.314 -1.204 8.620 19 HD21 ASN 3 HD21 ASN 3 28.996 -1.672 10.794 20 HD22 ASN 3 HD22 ASN 3 29.758 -0.877 12.085 21 H ALA 4 HN ALA 4 33.093 -3.745 8.415 22 HA ALA 4 HA ALA 4 33.437 -1.274 6.938 23 HB1 ALA 4 HB1 ALA 4 33.954 -1.217 9.681 24 HB2 ALA 4 HB2 ALA 4 34.516 -0.052 8.482 25 HB3 ALA 4 HB3 ALA 4 35.540 -1.415 8.936 26 H CYS 5 HN CYS 5 35.241 -1.308 5.602 27 HA CYS 5 HA CYS 5 37.319 -3.263 5.842 28 HB2 CYS 5 HB2 CYS 5 35.396 -4.661 5.029 29 HB3 CYS 5 HB1 CYS 5 35.367 -3.672 3.569 30 H SER 6 HN SER 6 36.562 -0.339 5.176 31 HA SER 6 HA SER 6 37.430 0.214 2.545 32 HB2 SER 6 HB2 SER 6 37.643 2.507 3.285 33 HB3 SER 6 HB1 SER 6 36.203 1.813 4.025 34 HG SER 6 HG SER 6 38.066 3.001 5.291 35 H SER 7 HN SER 7 39.149 -0.319 5.553 36 HA SER 7 HA SER 7 41.689 0.613 4.560 37 HB2 SER 7 HB2 SER 7 42.584 -0.172 6.648 38 HB3 SER 7 HB1 SER 7 41.029 0.582 6.988 39 HG SER 7 HG SER 7 40.427 -1.266 7.758 40 H LEU 8 HN LEU 8 40.238 -1.468 3.012 41 HA LEU 8 HA LEU 8 40.872 -3.248 1.693 42 HB2 LEU 8 HB2 LEU 8 43.259 -2.103 2.317 43 HB3 LEU 8 HB1 LEU 8 43.466 -3.704 3.024 44 HG LEU 8 HG LEU 8 42.473 -3.268 0.199 45 HD11 LEU 8 HD11 LEU 8 44.717 -2.360 0.308 46 HD12 LEU 8 HD12 LEU 8 44.809 -3.947 -0.454 47 HD13 LEU 8 HD13 LEU 8 45.282 -3.750 1.233 48 HD21 LEU 8 HD21 LEU 8 43.492 -5.650 1.771 49 HD22 LEU 8 HD22 LEU 8 43.288 -5.667 0.019 50 HD23 LEU 8 HD23 LEU 8 41.888 -5.436 1.067 51 H PHE 9 HN PHE 9 39.562 -3.489 4.310 52 HA PHE 9 HA PHE 9 40.169 -6.332 4.783 53 HB2 PHE 9 HB2 PHE 9 41.150 -4.681 6.549 54 HB3 PHE 9 HB1 PHE 9 39.477 -4.540 7.090 55 HD1 PHE 9 HD1 PHE 9 42.195 -6.999 6.399 56 HD2 PHE 9 HD2 PHE 9 38.457 -6.251 8.378 57 HE1 PHE 9 HE1 PHE 9 42.404 -9.154 7.608 58 HE2 PHE 9 HE2 PHE 9 38.666 -8.405 9.587 59 HZ PHE 9 HZ PHE 9 40.639 -9.857 9.202 Start of MODEL 2 1 H1 GLY 1 HT1 GLY 1 32.572 0.294 0.343 2 H2 GLY 1 HT2 GLY 1 31.466 0.947 1.455 3 H3 GLY 1 HT3 GLY 1 32.385 -0.420 1.870 4 HA2 GLY 1 HA2 GLY 1 34.426 0.933 1.679 5 HA3 GLY 1 HA1 GLY 1 33.388 2.339 1.435 6 H VAL 2 HN VAL 2 31.353 1.003 3.260 7 HA VAL 2 HA VAL 2 32.718 1.403 5.847 8 HB VAL 2 HB VAL 2 30.651 2.625 6.616 9 HG11 VAL 2 HG11 VAL 2 32.787 3.753 5.928 10 HG12 VAL 2 HG12 VAL 2 31.353 4.746 5.665 11 HG13 VAL 2 HG13 VAL 2 32.119 3.927 4.305 12 HG21 VAL 2 HG21 VAL 2 29.301 1.728 4.616 13 HG22 VAL 2 HG22 VAL 2 30.106 2.974 3.661 14 HG23 VAL 2 HG23 VAL 2 29.077 3.429 5.019 15 H ASN 3 HN ASN 3 31.340 0.625 7.692 16 HA ASN 3 HA ASN 3 30.395 -1.205 8.724 17 HB2 ASN 3 HB2 ASN 3 28.423 0.091 7.702 18 HB3 ASN 3 HB1 ASN 3 28.398 -1.169 6.468 19 HD21 ASN 3 HD21 ASN 3 26.183 -1.658 7.460 20 HD22 ASN 3 HD22 ASN 3 26.132 -2.663 8.827 21 H ALA 4 HN ALA 4 32.133 -3.729 6.890 22 HA ALA 4 HA ALA 4 32.555 -1.102 8.037 23 HB1 ALA 4 HB1 ALA 4 32.173 -1.560 10.200 24 HB2 ALA 4 HB2 ALA 4 33.110 -3.051 10.110 25 HB3 ALA 4 HB3 ALA 4 31.401 -3.056 9.672 26 H CYS 5 HN CYS 5 34.418 -0.853 6.890 27 HA CYS 5 HA CYS 5 36.739 -2.307 7.808 28 HB2 CYS 5 HB2 CYS 5 35.578 -3.635 5.858 29 HB3 CYS 5 HB1 CYS 5 36.325 -2.401 4.843 30 H SER 6 HN SER 6 38.444 -0.965 7.836 31 HA SER 6 HA SER 6 38.226 1.743 7.135 32 HB2 SER 6 HB2 SER 6 40.720 0.079 7.541 33 HB3 SER 6 HB1 SER 6 40.663 1.839 7.521 34 HG SER 6 HG SER 6 40.240 0.233 9.560 35 H SER 7 HN SER 7 40.223 -0.771 5.563 36 HA SER 7 HA SER 7 39.510 0.009 2.929 37 HB2 SER 7 HB2 SER 7 40.982 1.956 3.722 38 HB3 SER 7 HB1 SER 7 42.320 0.812 3.674 39 HG SER 7 HG SER 7 40.549 1.348 1.517 40 H LEU 8 HN LEU 8 40.809 -1.136 1.286 41 HA LEU 8 HA LEU 8 41.607 -3.146 0.494 42 HB2 LEU 8 HB2 LEU 8 43.500 -2.459 2.733 43 HB3 LEU 8 HB1 LEU 8 43.722 -3.911 1.757 44 HG LEU 8 HG LEU 8 43.220 -1.373 0.285 45 HD11 LEU 8 HD11 LEU 8 45.666 -0.819 0.428 46 HD12 LEU 8 HD12 LEU 8 45.816 -2.014 1.715 47 HD13 LEU 8 HD13 LEU 8 44.806 -0.588 1.951 48 HD21 LEU 8 HD21 LEU 8 45.322 -3.496 -0.171 49 HD22 LEU 8 HD22 LEU 8 44.587 -2.413 -1.354 50 HD23 LEU 8 HD23 LEU 8 43.646 -3.736 -0.664 51 H PHE 9 HN PHE 9 39.792 -3.005 3.107 52 HA PHE 9 HA PHE 9 39.447 -5.861 3.264 53 HB2 PHE 9 HB2 PHE 9 40.703 -4.344 5.540 54 HB3 PHE 9 HB1 PHE 9 39.744 -5.795 5.831 55 HD1 PHE 9 HD1 PHE 9 40.321 -7.797 4.103 56 HD2 PHE 9 HD2 PHE 9 42.994 -4.648 5.281 57 HE1 PHE 9 HE1 PHE 9 42.261 -9.212 3.482 58 HE2 PHE 9 HE2 PHE 9 44.934 -6.060 4.654 59 HZ PHE 9 HZ PHE 9 44.567 -8.342 3.755 Start of MODEL 3 1 H1 GLY 1 HT1 GLY 1 34.149 2.358 3.115 2 H2 GLY 1 HT2 GLY 1 33.901 3.669 4.166 3 H3 GLY 1 HT3 GLY 1 32.602 2.662 3.738 4 HA2 GLY 1 HA2 GLY 1 34.246 0.846 4.758 5 HA3 GLY 1 HA1 GLY 1 34.694 2.262 5.711 6 H VAL 2 HN VAL 2 31.515 1.642 4.315 7 HA VAL 2 HA VAL 2 30.136 2.223 6.712 8 HB VAL 2 HB VAL 2 29.283 0.839 4.165 9 HG11 VAL 2 HG11 VAL 2 26.941 1.367 5.097 10 HG12 VAL 2 HG12 VAL 2 27.730 1.514 6.668 11 HG13 VAL 2 HG13 VAL 2 27.782 -0.017 5.795 12 HG21 VAL 2 HG21 VAL 2 29.902 3.333 4.252 13 HG22 VAL 2 HG22 VAL 2 28.478 3.538 5.272 14 HG23 VAL 2 HG23 VAL 2 28.302 2.943 3.620 15 H ASN 3 HN ASN 3 31.008 -0.845 5.156 16 HA ASN 3 HA ASN 3 30.821 -2.192 7.736 17 HB2 ASN 3 HB2 ASN 3 29.085 -2.898 5.369 18 HB3 ASN 3 HB1 ASN 3 29.436 -4.040 6.664 19 HD21 ASN 3 HD21 ASN 3 29.366 -2.297 8.908 20 HD22 ASN 3 HD22 ASN 3 27.790 -1.688 9.077 21 H ALA 4 HN ALA 4 33.809 -3.308 6.147 22 HA ALA 4 HA ALA 4 32.573 -0.903 7.189 23 HB1 ALA 4 HB1 ALA 4 32.360 -1.484 9.348 24 HB2 ALA 4 HB2 ALA 4 33.975 -2.193 9.380 25 HB3 ALA 4 HB3 ALA 4 32.600 -3.156 8.840 26 H CYS 5 HN CYS 5 34.923 -2.134 5.541 27 HA CYS 5 HA CYS 5 36.887 -0.169 6.475 28 HB2 CYS 5 HB2 CYS 5 38.724 -1.796 6.312 29 HB3 CYS 5 HB1 CYS 5 37.556 -2.281 7.541 30 H SER 6 HN SER 6 36.781 1.100 4.689 31 HA SER 6 HA SER 6 36.392 0.240 2.046 32 HB2 SER 6 HB2 SER 6 37.824 2.715 3.039 33 HB3 SER 6 HB1 SER 6 37.230 2.463 1.399 34 HG SER 6 HG SER 6 35.908 3.451 3.411 35 H SER 7 HN SER 7 39.303 0.560 3.986 36 HA SER 7 HA SER 7 41.196 0.348 1.893 37 HB2 SER 7 HB2 SER 7 42.801 -0.135 3.628 38 HB3 SER 7 HB1 SER 7 41.691 1.088 4.238 39 HG SER 7 HG SER 7 40.514 -1.037 4.915 40 H LEU 8 HN LEU 8 41.763 -2.116 4.144 41 HA LEU 8 HA LEU 8 40.733 -4.221 2.370 42 HB2 LEU 8 HB2 LEU 8 43.615 -3.760 3.105 43 HB3 LEU 8 HB1 LEU 8 43.022 -5.373 2.706 44 HG LEU 8 HG LEU 8 42.281 -3.154 0.857 45 HD11 LEU 8 HD11 LEU 8 45.060 -4.319 1.138 46 HD12 LEU 8 HD12 LEU 8 44.599 -2.617 1.122 47 HD13 LEU 8 HD13 LEU 8 44.488 -3.575 -0.356 48 HD21 LEU 8 HD21 LEU 8 43.331 -5.921 0.244 49 HD22 LEU 8 HD22 LEU 8 42.296 -4.899 -0.753 50 HD23 LEU 8 HD23 LEU 8 41.650 -5.654 0.703 51 H PHE 9 HN PHE 9 39.805 -3.359 4.919 52 HA PHE 9 HA PHE 9 40.314 -5.816 6.466 53 HB2 PHE 9 HB2 PHE 9 40.382 -2.974 7.479 54 HB3 PHE 9 HB1 PHE 9 40.112 -4.350 8.549 55 HD1 PHE 9 HD1 PHE 9 42.530 -2.650 6.354 56 HD2 PHE 9 HD2 PHE 9 41.870 -6.001 8.957 57 HE1 PHE 9 HE1 PHE 9 44.970 -3.082 6.415 58 HE2 PHE 9 HE2 PHE 9 44.311 -6.434 9.020 59 HZ PHE 9 HZ PHE 9 45.861 -4.974 7.749 Start of MODEL 4 1 H1 GLY 1 HT1 GLY 1 33.991 2.613 0.956 2 H2 GLY 1 HT2 GLY 1 34.429 1.008 1.291 3 H3 GLY 1 HT3 GLY 1 34.674 2.219 2.457 4 HA2 GLY 1 HA2 GLY 1 32.008 2.395 1.899 5 HA3 GLY 1 HA1 GLY 1 32.342 0.662 1.920 6 H VAL 2 HN VAL 2 30.788 1.242 3.883 7 HA VAL 2 HA VAL 2 32.531 1.455 6.260 8 HB VAL 2 HB VAL 2 29.694 2.441 6.295 9 HG11 VAL 2 HG11 VAL 2 30.871 2.108 8.426 10 HG12 VAL 2 HG12 VAL 2 30.616 3.828 8.132 11 HG13 VAL 2 HG13 VAL 2 32.205 3.113 7.859 12 HG21 VAL 2 HG21 VAL 2 30.711 3.681 4.472 13 HG22 VAL 2 HG22 VAL 2 32.171 3.962 5.423 14 HG23 VAL 2 HG23 VAL 2 30.654 4.734 5.886 15 H ASN 3 HN ASN 3 31.687 0.366 8.166 16 HA ASN 3 HA ASN 3 30.981 -1.592 9.156 17 HB2 ASN 3 HB2 ASN 3 28.864 -0.190 8.914 18 HB3 ASN 3 HB1 ASN 3 28.476 -1.198 7.521 19 HD21 ASN 3 HD21 ASN 3 29.306 -1.472 11.016 20 HD22 ASN 3 HD22 ASN 3 28.399 -2.884 11.267 21 H ALA 4 HN ALA 4 32.093 -3.839 6.613 22 HA ALA 4 HA ALA 4 32.891 -1.394 7.947 23 HB1 ALA 4 HB1 ALA 4 32.134 -3.556 9.553 24 HB2 ALA 4 HB2 ALA 4 33.068 -2.146 10.054 25 HB3 ALA 4 HB3 ALA 4 33.897 -3.609 9.524 26 H CYS 5 HN CYS 5 34.396 -0.989 6.392 27 HA CYS 5 HA CYS 5 36.891 -2.337 6.529 28 HB2 CYS 5 HB2 CYS 5 35.912 -4.090 5.239 29 HB3 CYS 5 HB1 CYS 5 35.124 -2.943 4.155 30 H SER 6 HN SER 6 37.383 -0.076 6.865 31 HA SER 6 HA SER 6 36.908 1.967 5.006 32 HB2 SER 6 HB2 SER 6 39.268 1.626 6.870 33 HB3 SER 6 HB1 SER 6 38.800 3.126 6.074 34 HG SER 6 HG SER 6 36.861 3.070 7.208 35 H SER 7 HN SER 7 39.516 -0.414 5.219 36 HA SER 7 HA SER 7 40.021 -0.337 2.423 37 HB2 SER 7 HB2 SER 7 41.076 1.847 3.252 38 HB3 SER 7 HB1 SER 7 42.261 0.833 4.069 39 HG SER 7 HG SER 7 41.874 0.008 1.532 40 H LEU 8 HN LEU 8 41.882 -1.721 1.825 41 HA LEU 8 HA LEU 8 42.831 -3.819 1.960 42 HB2 LEU 8 HB2 LEU 8 43.693 -2.444 4.497 43 HB3 LEU 8 HB1 LEU 8 44.243 -4.074 4.103 44 HG LEU 8 HG LEU 8 44.445 -2.030 1.946 45 HD11 LEU 8 HD11 LEU 8 45.267 -0.722 3.808 46 HD12 LEU 8 HD12 LEU 8 46.663 -1.294 2.894 47 HD13 LEU 8 HD13 LEU 8 46.215 -2.085 4.406 48 HD21 LEU 8 HD21 LEU 8 45.142 -4.516 1.886 49 HD22 LEU 8 HD22 LEU 8 46.488 -4.035 2.919 50 HD23 LEU 8 HD23 LEU 8 46.321 -3.339 1.306 51 H PHE 9 HN PHE 9 40.095 -3.239 3.379 52 HA PHE 9 HA PHE 9 39.828 -5.952 4.422 53 HB2 PHE 9 HB2 PHE 9 39.397 -3.471 6.080 54 HB3 PHE 9 HB1 PHE 9 38.592 -4.994 6.455 55 HD1 PHE 9 HD1 PHE 9 40.214 -7.122 6.420 56 HD2 PHE 9 HD2 PHE 9 41.469 -3.064 7.063 57 HE1 PHE 9 HE1 PHE 9 42.272 -7.937 7.539 58 HE2 PHE 9 HE2 PHE 9 43.527 -3.879 8.182 59 HZ PHE 9 HZ PHE 9 43.928 -6.315 8.420 Start of MODEL 5 1 H1 GLY 1 HT1 GLY 1 32.575 -0.833 1.515 2 H2 GLY 1 HT2 GLY 1 33.125 0.770 1.629 3 H3 GLY 1 HT3 GLY 1 31.745 0.281 2.489 4 HA2 GLY 1 HA2 GLY 1 33.319 -1.408 3.602 5 HA3 GLY 1 HA1 GLY 1 34.578 -0.312 3.027 6 H VAL 2 HN VAL 2 31.338 0.707 3.931 7 HA VAL 2 HA VAL 2 32.283 2.753 5.652 8 HB VAL 2 HB VAL 2 29.550 1.532 5.249 9 HG11 VAL 2 HG11 VAL 2 29.464 2.380 7.466 10 HG12 VAL 2 HG12 VAL 2 28.817 3.680 6.466 11 HG13 VAL 2 HG13 VAL 2 30.476 3.766 7.061 12 HG21 VAL 2 HG21 VAL 2 30.564 4.295 4.548 13 HG22 VAL 2 HG22 VAL 2 29.123 3.480 3.940 14 HG23 VAL 2 HG23 VAL 2 30.722 2.931 3.440 15 H ASN 3 HN ASN 3 30.959 -0.478 6.246 16 HA ASN 3 HA ASN 3 32.247 -0.549 8.845 17 HB2 ASN 3 HB2 ASN 3 30.005 0.566 9.217 18 HB3 ASN 3 HB1 ASN 3 29.255 -0.946 8.708 19 HD21 ASN 3 HD21 ASN 3 31.617 0.323 11.112 20 HD22 ASN 3 HD22 ASN 3 31.255 -0.839 12.295 21 H ALA 4 HN ALA 4 32.642 -3.756 7.371 22 HA ALA 4 HA ALA 4 33.391 -0.982 7.006 23 HB1 ALA 4 HB1 ALA 4 34.550 -0.634 8.897 24 HB2 ALA 4 HB2 ALA 4 35.355 -2.197 8.768 25 HB3 ALA 4 HB3 ALA 4 33.775 -2.080 9.543 26 H CYS 5 HN CYS 5 35.088 -0.767 5.612 27 HA CYS 5 HA CYS 5 37.060 -2.747 5.134 28 HB2 CYS 5 HB2 CYS 5 34.832 -3.694 4.106 29 HB3 CYS 5 HB1 CYS 5 35.182 -2.552 2.807 30 H SER 6 HN SER 6 36.360 0.246 5.308 31 HA SER 6 HA SER 6 36.959 1.509 2.879 32 HB2 SER 6 HB2 SER 6 36.118 2.594 5.012 33 HB3 SER 6 HB1 SER 6 37.774 2.521 5.607 34 HG SER 6 HG SER 6 38.068 4.279 4.508 35 H SER 7 HN SER 7 39.124 0.570 5.550 36 HA SER 7 HA SER 7 41.512 1.438 4.284 37 HB2 SER 7 HB2 SER 7 40.848 -0.316 6.609 38 HB3 SER 7 HB1 SER 7 42.484 -0.368 5.957 39 HG SER 7 HG SER 7 42.823 1.605 6.651 40 H LEU 8 HN LEU 8 40.572 -1.934 4.979 41 HA LEU 8 HA LEU 8 40.871 -2.855 2.315 42 HB2 LEU 8 HB2 LEU 8 43.268 -2.283 2.876 43 HB3 LEU 8 HB1 LEU 8 43.206 -3.543 4.108 44 HG LEU 8 HG LEU 8 42.201 -4.895 1.972 45 HD11 LEU 8 HD11 LEU 8 44.408 -3.178 0.819 46 HD12 LEU 8 HD12 LEU 8 42.701 -2.798 0.585 47 HD13 LEU 8 HD13 LEU 8 43.359 -4.313 -0.031 48 HD21 LEU 8 HD21 LEU 8 45.097 -4.505 2.790 49 HD22 LEU 8 HD22 LEU 8 44.544 -5.799 1.726 50 HD23 LEU 8 HD23 LEU 8 43.979 -5.727 3.396 51 H PHE 9 HN PHE 9 38.898 -3.309 4.080 52 HA PHE 9 HA PHE 9 39.156 -6.188 4.578 53 HB2 PHE 9 HB2 PHE 9 39.589 -4.625 6.683 54 HB3 PHE 9 HB1 PHE 9 37.826 -4.575 6.708 55 HD1 PHE 9 HD1 PHE 9 40.694 -6.973 6.477 56 HD2 PHE 9 HD2 PHE 9 36.612 -6.345 7.659 57 HE1 PHE 9 HE1 PHE 9 40.644 -9.229 7.505 58 HE2 PHE 9 HE2 PHE 9 36.563 -8.601 8.688 59 HZ PHE 9 HZ PHE 9 38.579 -10.043 8.611 Start of MODEL 6 1 H1 GLY 1 HT1 GLY 1 27.210 3.359 4.347 2 H2 GLY 1 HT2 GLY 1 27.779 4.842 4.949 3 H3 GLY 1 HT3 GLY 1 27.657 3.495 5.978 4 HA2 GLY 1 HA2 GLY 1 29.518 3.810 3.685 5 HA3 GLY 1 HA1 GLY 1 29.950 3.813 5.396 6 H VAL 2 HN VAL 2 31.288 2.010 4.043 7 HA VAL 2 HA VAL 2 30.046 -0.486 3.569 8 HB VAL 2 HB VAL 2 32.906 0.281 4.168 9 HG11 VAL 2 HG11 VAL 2 32.782 -1.977 4.887 10 HG12 VAL 2 HG12 VAL 2 33.345 -2.076 3.218 11 HG13 VAL 2 HG13 VAL 2 31.656 -2.409 3.601 12 HG21 VAL 2 HG21 VAL 2 31.770 0.978 1.999 13 HG22 VAL 2 HG22 VAL 2 31.617 -0.738 1.621 14 HG23 VAL 2 HG23 VAL 2 33.215 -0.013 1.801 15 H ASN 3 HN ASN 3 31.706 0.848 6.409 16 HA ASN 3 HA ASN 3 31.870 0.088 8.577 17 HB2 ASN 3 HB2 ASN 3 29.385 0.658 8.242 18 HB3 ASN 3 HB1 ASN 3 29.129 -1.083 8.143 19 HD21 ASN 3 HD21 ASN 3 27.850 -0.087 10.261 20 HD22 ASN 3 HD22 ASN 3 28.704 -0.313 11.710 21 H ALA 4 HN ALA 4 33.163 -3.159 7.844 22 HA ALA 4 HA ALA 4 33.352 -0.413 6.939 23 HB1 ALA 4 HB1 ALA 4 34.156 0.549 8.800 24 HB2 ALA 4 HB2 ALA 4 35.301 -0.768 9.058 25 HB3 ALA 4 HB3 ALA 4 33.654 -0.897 9.677 26 H CYS 5 HN CYS 5 35.175 -0.050 5.722 27 HA CYS 5 HA CYS 5 37.414 -1.883 5.777 28 HB2 CYS 5 HB2 CYS 5 35.534 -2.943 4.341 29 HB3 CYS 5 HB1 CYS 5 35.935 -1.692 3.166 30 H SER 6 HN SER 6 39.228 -0.846 5.209 31 HA SER 6 HA SER 6 39.201 1.319 3.283 32 HB2 SER 6 HB2 SER 6 38.516 2.309 5.551 33 HB3 SER 6 HB1 SER 6 40.167 1.969 6.064 34 HG SER 6 HG SER 6 40.863 3.542 4.840 35 H SER 7 HN SER 7 40.468 -1.084 3.084 36 HA SER 7 HA SER 7 43.060 -0.496 2.407 37 HB2 SER 7 HB2 SER 7 44.023 -0.110 4.428 38 HB3 SER 7 HB1 SER 7 42.747 -0.946 5.308 39 HG SER 7 HG SER 7 44.670 -2.123 5.422 40 H LEU 8 HN LEU 8 42.194 -3.166 4.580 41 HA LEU 8 HA LEU 8 42.060 -4.981 2.265 42 HB2 LEU 8 HB2 LEU 8 43.891 -5.220 4.647 43 HB3 LEU 8 HB1 LEU 8 43.417 -6.628 3.695 44 HG LEU 8 HG LEU 8 44.383 -4.240 2.195 45 HD11 LEU 8 HD11 LEU 8 46.755 -5.154 2.515 46 HD12 LEU 8 HD12 LEU 8 46.122 -6.022 3.913 47 HD13 LEU 8 HD13 LEU 8 46.078 -4.259 3.875 48 HD21 LEU 8 HD21 LEU 8 45.107 -7.158 1.882 49 HD22 LEU 8 HD22 LEU 8 45.127 -5.892 0.656 50 HD23 LEU 8 HD23 LEU 8 43.590 -6.510 1.259 51 H PHE 9 HN PHE 9 39.983 -3.885 3.937 52 HA PHE 9 HA PHE 9 38.839 -6.407 4.888 53 HB2 PHE 9 HB2 PHE 9 39.238 -3.952 6.595 54 HB3 PHE 9 HB1 PHE 9 38.005 -5.159 6.961 55 HD1 PHE 9 HD1 PHE 9 38.677 -7.538 7.393 56 HD2 PHE 9 HD2 PHE 9 41.558 -4.377 7.003 57 HE1 PHE 9 HE1 PHE 9 40.397 -8.976 8.454 58 HE2 PHE 9 HE2 PHE 9 43.278 -5.813 8.067 59 HZ PHE 9 HZ PHE 9 42.697 -8.112 8.793 Start of MODEL 7 1 H1 GLY 1 HT1 GLY 1 31.340 3.962 3.238 2 H2 GLY 1 HT2 GLY 1 30.756 5.465 3.771 3 H3 GLY 1 HT3 GLY 1 30.341 4.888 2.227 4 HA2 GLY 1 HA2 GLY 1 29.124 4.357 4.763 5 HA3 GLY 1 HA1 GLY 1 28.484 4.111 3.138 6 H VAL 2 HN VAL 2 31.081 2.776 5.200 7 HA VAL 2 HA VAL 2 30.169 0.071 4.432 8 HB VAL 2 HB VAL 2 33.060 0.664 4.984 9 HG11 VAL 2 HG11 VAL 2 33.336 -1.316 3.516 10 HG12 VAL 2 HG12 VAL 2 31.586 -1.396 3.314 11 HG13 VAL 2 HG13 VAL 2 32.303 -1.674 4.900 12 HG21 VAL 2 HG21 VAL 2 32.550 2.230 3.229 13 HG22 VAL 2 HG22 VAL 2 31.549 1.050 2.385 14 HG23 VAL 2 HG23 VAL 2 33.298 0.833 2.456 15 H ASN 3 HN ASN 3 30.695 -1.602 5.996 16 HA ASN 3 HA ASN 3 31.464 -0.739 8.673 17 HB2 ASN 3 HB2 ASN 3 28.938 -0.403 8.381 18 HB3 ASN 3 HB1 ASN 3 28.830 -2.162 8.311 19 HD21 ASN 3 HD21 ASN 3 28.454 -3.098 10.317 20 HD22 ASN 3 HD22 ASN 3 28.943 -2.445 11.805 21 H ALA 4 HN ALA 4 33.050 -3.869 8.064 22 HA ALA 4 HA ALA 4 32.988 -1.139 7.091 23 HB1 ALA 4 HB1 ALA 4 33.296 -1.519 9.840 24 HB2 ALA 4 HB2 ALA 4 33.693 -0.061 8.931 25 HB3 ALA 4 HB3 ALA 4 34.937 -1.272 9.241 26 H CYS 5 HN CYS 5 34.779 -0.634 5.879 27 HA CYS 5 HA CYS 5 37.188 -2.227 5.999 28 HB2 CYS 5 HB2 CYS 5 35.481 -3.567 4.623 29 HB3 CYS 5 HB1 CYS 5 35.660 -2.306 3.403 30 H SER 6 HN SER 6 38.912 -1.135 5.215 31 HA SER 6 HA SER 6 38.424 1.231 3.528 32 HB2 SER 6 HB2 SER 6 38.651 1.797 6.024 33 HB3 SER 6 HB1 SER 6 40.337 1.315 5.857 34 HG SER 6 HG SER 6 39.331 3.020 3.913 35 H SER 7 HN SER 7 41.224 -0.237 5.182 36 HA SER 7 HA SER 7 42.954 0.135 2.954 37 HB2 SER 7 HB2 SER 7 44.543 -1.228 4.236 38 HB3 SER 7 HB1 SER 7 43.782 -0.019 5.268 39 HG SER 7 HG SER 7 43.359 -1.727 6.443 40 H LEU 8 HN LEU 8 42.491 -3.040 4.424 41 HA LEU 8 HA LEU 8 41.677 -4.141 1.820 42 HB2 LEU 8 HB2 LEU 8 44.093 -4.933 3.435 43 HB3 LEU 8 HB1 LEU 8 43.322 -6.059 2.317 44 HG LEU 8 HG LEU 8 43.900 -3.318 1.298 45 HD11 LEU 8 HD11 LEU 8 46.233 -4.140 0.688 46 HD12 LEU 8 HD12 LEU 8 46.000 -5.423 1.875 47 HD13 LEU 8 HD13 LEU 8 45.996 -3.735 2.388 48 HD21 LEU 8 HD21 LEU 8 44.407 -6.011 0.023 49 HD22 LEU 8 HD22 LEU 8 44.113 -4.464 -0.771 50 HD23 LEU 8 HD23 LEU 8 42.796 -5.294 0.058 51 H PHE 9 HN PHE 9 40.132 -3.665 4.174 52 HA PHE 9 HA PHE 9 39.387 -6.445 4.809 53 HB2 PHE 9 HB2 PHE 9 39.836 -4.195 6.772 54 HB3 PHE 9 HB1 PHE 9 38.860 -5.611 7.162 55 HD1 PHE 9 HD1 PHE 9 42.249 -4.383 6.408 56 HD2 PHE 9 HD2 PHE 9 39.870 -7.829 7.363 57 HE1 PHE 9 HE1 PHE 9 44.310 -5.664 6.917 58 HE2 PHE 9 HE2 PHE 9 41.931 -9.111 7.871 59 HZ PHE 9 HZ PHE 9 44.151 -8.028 7.649 Start of MODEL 8 1 H1 GLY 1 HT1 GLY 1 31.805 0.345 0.864 2 H2 GLY 1 HT2 GLY 1 32.442 -0.269 2.314 3 H3 GLY 1 HT3 GLY 1 33.476 0.097 1.017 4 HA2 GLY 1 HA2 GLY 1 33.644 2.221 1.591 5 HA3 GLY 1 HA1 GLY 1 31.896 2.349 1.786 6 H VAL 2 HN VAL 2 30.999 1.260 3.781 7 HA VAL 2 HA VAL 2 32.901 1.348 6.036 8 HB VAL 2 HB VAL 2 31.086 2.480 7.370 9 HG11 VAL 2 HG11 VAL 2 31.635 4.694 6.543 10 HG12 VAL 2 HG12 VAL 2 32.058 4.042 4.960 11 HG13 VAL 2 HG13 VAL 2 33.059 3.669 6.363 12 HG21 VAL 2 HG21 VAL 2 29.232 3.474 6.258 13 HG22 VAL 2 HG22 VAL 2 29.312 1.832 5.621 14 HG23 VAL 2 HG23 VAL 2 29.929 3.179 4.665 15 H ASN 3 HN ASN 3 31.936 0.362 8.036 16 HA ASN 3 HA ASN 3 31.187 -1.577 9.030 17 HB2 ASN 3 HB2 ASN 3 29.085 -0.172 8.682 18 HB3 ASN 3 HB1 ASN 3 28.748 -1.205 7.293 19 HD21 ASN 3 HD21 ASN 3 29.438 -1.412 10.823 20 HD22 ASN 3 HD22 ASN 3 28.518 -2.817 11.065 21 H ALA 4 HN ALA 4 32.388 -3.871 6.572 22 HA ALA 4 HA ALA 4 33.142 -1.407 7.896 23 HB1 ALA 4 HB1 ALA 4 32.312 -3.540 9.506 24 HB2 ALA 4 HB2 ALA 4 33.229 -2.124 10.021 25 HB3 ALA 4 HB3 ALA 4 34.075 -3.598 9.549 26 H CYS 5 HN CYS 5 34.690 -1.053 6.360 27 HA CYS 5 HA CYS 5 37.152 -2.505 6.608 28 HB2 CYS 5 HB2 CYS 5 35.349 -3.011 4.279 29 HB3 CYS 5 HB1 CYS 5 37.087 -2.927 3.994 30 H SER 6 HN SER 6 38.267 -0.642 6.907 31 HA SER 6 HA SER 6 37.785 1.722 5.332 32 HB2 SER 6 HB2 SER 6 39.942 0.999 7.324 33 HB3 SER 6 HB1 SER 6 39.828 2.569 6.533 34 HG SER 6 HG SER 6 38.392 1.543 8.602 35 H SER 7 HN SER 7 40.961 0.247 5.860 36 HA SER 7 HA SER 7 42.159 1.115 3.537 37 HB2 SER 7 HB2 SER 7 43.806 -0.629 3.868 38 HB3 SER 7 HB1 SER 7 43.320 -0.005 5.441 39 HG SER 7 HG SER 7 43.315 -2.277 5.425 40 H LEU 8 HN LEU 8 40.377 -1.919 4.047 41 HA LEU 8 HA LEU 8 39.294 -2.032 1.466 42 HB2 LEU 8 HB2 LEU 8 40.667 -3.858 0.484 43 HB3 LEU 8 HB1 LEU 8 41.572 -2.356 0.670 44 HG LEU 8 HG LEU 8 41.989 -3.588 3.098 45 HD11 LEU 8 HD11 LEU 8 40.884 -5.642 2.155 46 HD12 LEU 8 HD12 LEU 8 42.555 -5.905 2.656 47 HD13 LEU 8 HD13 LEU 8 42.165 -5.717 0.947 48 HD21 LEU 8 HD21 LEU 8 43.691 -2.465 1.739 49 HD22 LEU 8 HD22 LEU 8 43.634 -3.768 0.553 50 HD23 LEU 8 HD23 LEU 8 44.253 -4.079 2.174 51 H PHE 9 HN PHE 9 40.634 -3.963 4.118 52 HA PHE 9 HA PHE 9 38.486 -5.934 3.818 53 HB2 PHE 9 HB2 PHE 9 41.055 -6.354 4.379 54 HB3 PHE 9 HB1 PHE 9 40.484 -6.087 6.026 55 HD1 PHE 9 HD1 PHE 9 39.631 -7.999 2.916 56 HD2 PHE 9 HD2 PHE 9 39.493 -7.849 7.207 57 HE1 PHE 9 HE1 PHE 9 38.703 -10.297 2.966 58 HE2 PHE 9 HE2 PHE 9 38.565 -10.149 7.257 59 HZ PHE 9 HZ PHE 9 38.170 -11.373 5.137 Start of MODEL 9 1 H1 GLY 1 HT1 GLY 1 33.263 0.331 0.585 2 H2 GLY 1 HT2 GLY 1 31.778 0.099 1.377 3 H3 GLY 1 HT3 GLY 1 33.237 -0.220 2.188 4 HA2 GLY 1 HA2 GLY 1 33.778 2.230 1.779 5 HA3 GLY 1 HA1 GLY 1 32.047 2.383 1.473 6 H VAL 2 HN VAL 2 31.107 0.449 3.289 7 HA VAL 2 HA VAL 2 32.016 1.457 5.910 8 HB VAL 2 HB VAL 2 29.592 1.499 6.603 9 HG11 VAL 2 HG11 VAL 2 30.920 3.535 5.960 10 HG12 VAL 2 HG12 VAL 2 29.191 3.697 5.657 11 HG13 VAL 2 HG13 VAL 2 30.294 3.368 4.320 12 HG21 VAL 2 HG21 VAL 2 29.040 1.548 3.630 13 HG22 VAL 2 HG22 VAL 2 27.878 1.432 4.951 14 HG23 VAL 2 HG23 VAL 2 28.924 0.064 4.573 15 H ASN 3 HN ASN 3 31.143 0.093 7.723 16 HA ASN 3 HA ASN 3 31.192 -1.971 8.746 17 HB2 ASN 3 HB2 ASN 3 28.869 -1.805 7.654 18 HB3 ASN 3 HB1 ASN 3 29.502 -2.912 6.438 19 HD21 ASN 3 HD21 ASN 3 27.494 -4.066 7.754 20 HD22 ASN 3 HD22 ASN 3 28.025 -5.120 8.974 21 H ALA 4 HN ALA 4 33.998 -3.306 6.987 22 HA ALA 4 HA ALA 4 33.041 -0.817 8.119 23 HB1 ALA 4 HB1 ALA 4 32.874 -1.414 10.277 24 HB2 ALA 4 HB2 ALA 4 34.423 -2.256 10.225 25 HB3 ALA 4 HB3 ALA 4 32.947 -3.093 9.741 26 H CYS 5 HN CYS 5 35.086 -1.942 6.213 27 HA CYS 5 HA CYS 5 37.340 -0.369 7.229 28 HB2 CYS 5 HB2 CYS 5 38.908 -2.204 6.418 29 HB3 CYS 5 HB1 CYS 5 38.031 -2.545 7.910 30 H SER 6 HN SER 6 37.036 1.182 5.669 31 HA SER 6 HA SER 6 36.434 0.730 2.964 32 HB2 SER 6 HB2 SER 6 37.977 3.020 4.202 33 HB3 SER 6 HB1 SER 6 37.258 3.020 2.594 34 HG SER 6 HG SER 6 35.927 2.749 5.090 35 H SER 7 HN SER 7 39.495 0.779 4.697 36 HA SER 7 HA SER 7 41.257 0.901 2.519 37 HB2 SER 7 HB2 SER 7 42.913 -0.058 4.018 38 HB3 SER 7 HB1 SER 7 41.929 1.104 4.904 39 HG SER 7 HG SER 7 41.107 -0.471 6.055 40 H LEU 8 HN LEU 8 40.804 -2.086 4.385 41 HA LEU 8 HA LEU 8 39.835 -3.707 2.311 42 HB2 LEU 8 HB2 LEU 8 42.002 -4.946 1.817 43 HB3 LEU 8 HB1 LEU 8 41.847 -3.348 1.088 44 HG LEU 8 HG LEU 8 42.959 -3.010 3.695 45 HD11 LEU 8 HD11 LEU 8 45.081 -4.297 3.358 46 HD12 LEU 8 HD12 LEU 8 44.326 -5.114 1.990 47 HD13 LEU 8 HD13 LEU 8 43.679 -5.336 3.616 48 HD21 LEU 8 HD21 LEU 8 44.270 -2.828 0.964 49 HD22 LEU 8 HD22 LEU 8 44.780 -1.992 2.430 50 HD23 LEU 8 HD23 LEU 8 43.248 -1.572 1.664 51 H PHE 9 HN PHE 9 39.229 -3.567 4.948 52 HA PHE 9 HA PHE 9 39.875 -6.259 5.849 53 HB2 PHE 9 HB2 PHE 9 41.479 -4.273 6.798 54 HB3 PHE 9 HB1 PHE 9 40.190 -4.266 8.001 55 HD1 PHE 9 HD2 PHE 9 42.882 -6.252 6.460 56 HD2 PHE 9 HD1 PHE 9 39.755 -6.218 9.405 57 HE1 PHE 9 HE2 PHE 9 43.830 -8.300 7.490 58 HE2 PHE 9 HE1 PHE 9 40.700 -8.268 10.432 59 HZ PHE 9 HZ PHE 9 42.738 -9.308 9.475 Start of MODEL 10 1 H1 GLY 1 HT1 GLY 1 32.057 4.251 2.365 2 H2 GLY 1 HT2 GLY 1 32.649 5.414 3.454 3 H3 GLY 1 HT3 GLY 1 31.450 4.315 3.948 4 HA2 GLY 1 HA2 GLY 1 33.449 2.690 3.078 5 HA3 GLY 1 HA1 GLY 1 34.296 4.007 3.891 6 H VAL 2 HN VAL 2 31.484 1.855 4.327 7 HA VAL 2 HA VAL 2 32.311 1.419 7.109 8 HB VAL 2 HB VAL 2 30.706 3.208 7.325 9 HG11 VAL 2 HG11 VAL 2 29.585 3.154 5.213 10 HG12 VAL 2 HG12 VAL 2 28.352 2.804 6.424 11 HG13 VAL 2 HG13 VAL 2 29.042 1.494 5.466 12 HG21 VAL 2 HG21 VAL 2 29.189 0.642 7.852 13 HG22 VAL 2 HG22 VAL 2 29.116 2.149 8.766 14 HG23 VAL 2 HG23 VAL 2 30.565 1.145 8.835 15 H ASN 3 HN ASN 3 31.265 -0.455 8.080 16 HA ASN 3 HA ASN 3 30.797 -2.708 8.002 17 HB2 ASN 3 HB2 ASN 3 28.567 -1.563 7.446 18 HB3 ASN 3 HB1 ASN 3 28.891 -2.014 5.773 19 HD21 ASN 3 HD21 ASN 3 26.953 -3.468 5.948 20 HD22 ASN 3 HD22 ASN 3 27.116 -4.976 6.710 21 H ALA 4 HN ALA 4 33.160 -3.565 5.467 22 HA ALA 4 HA ALA 4 32.863 -1.809 7.752 23 HB1 ALA 4 HB1 ALA 4 32.585 -3.333 9.376 24 HB2 ALA 4 HB2 ALA 4 33.877 -4.344 8.730 25 HB3 ALA 4 HB3 ALA 4 32.234 -4.510 8.110 26 H CYS 5 HN CYS 5 34.540 -2.256 5.288 27 HA CYS 5 HA CYS 5 37.056 -1.543 6.449 28 HB2 CYS 5 HB2 CYS 5 36.581 -4.348 5.672 29 HB3 CYS 5 HB1 CYS 5 38.051 -3.633 5.011 30 H SER 6 HN SER 6 36.439 0.247 5.071 31 HA SER 6 HA SER 6 36.094 0.066 2.287 32 HB2 SER 6 HB2 SER 6 35.637 2.084 3.733 33 HB3 SER 6 HB1 SER 6 37.374 2.370 3.767 34 HG SER 6 HG SER 6 37.255 3.112 1.806 35 H SER 7 HN SER 7 39.005 0.373 4.270 36 HA SER 7 HA SER 7 40.798 0.696 2.064 37 HB2 SER 7 HB2 SER 7 42.558 0.285 3.731 38 HB3 SER 7 HB1 SER 7 41.377 1.443 4.335 39 HG SER 7 HG SER 7 41.513 0.032 5.958 40 H LEU 8 HN LEU 8 41.179 -1.927 4.383 41 HA LEU 8 HA LEU 8 40.543 -4.055 2.611 42 HB2 LEU 8 HB2 LEU 8 42.629 -3.126 1.524 43 HB3 LEU 8 HB1 LEU 8 43.508 -3.597 2.979 44 HG LEU 8 HG LEU 8 42.151 -5.898 2.449 45 HD11 LEU 8 HD11 LEU 8 42.177 -6.331 0.074 46 HD12 LEU 8 HD12 LEU 8 42.951 -4.780 -0.252 47 HD13 LEU 8 HD13 LEU 8 41.286 -4.830 0.327 48 HD21 LEU 8 HD21 LEU 8 44.526 -5.804 2.914 49 HD22 LEU 8 HD22 LEU 8 44.838 -4.972 1.391 50 HD23 LEU 8 HD23 LEU 8 44.312 -6.655 1.384 51 H PHE 9 HN PHE 9 39.819 -3.629 5.185 52 HA PHE 9 HA PHE 9 41.065 -5.903 6.535 53 HB2 PHE 9 HB2 PHE 9 42.091 -3.548 7.205 54 HB3 PHE 9 HB1 PHE 9 40.639 -3.463 8.204 55 HD1 PHE 9 HD1 PHE 9 43.528 -5.691 7.372 56 HD2 PHE 9 HD2 PHE 9 40.532 -4.612 10.256 57 HE1 PHE 9 HE1 PHE 9 44.580 -7.204 9.032 58 HE2 PHE 9 HE2 PHE 9 41.586 -6.123 11.916 59 HZ PHE 9 HZ PHE 9 43.609 -7.419 11.304