data_18664 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18664 _Entry.Title ; Chemical shift assignments of human NSD3 PHD5-C5HCH domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-08-16 _Entry.Accession_date 2012-08-16 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Chao He . . . 18664 2 Fudong Li . . . 18664 3 Jihui Wu . . . 18664 4 Yunyu Shi . . . 18664 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18664 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 331 18664 '15N chemical shifts' 91 18664 '1H chemical shifts' 539 18664 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-02-25 2012-08-16 update BMRB 'update entry citation' 18664 1 . . 2013-02-14 2012-08-16 original author 'original release' 18664 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18664 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23269674 _Citation.Full_citation . _Citation.Title 'The Methyltransferase NSD3 Has Chromatin-binding Motifs, PHD5-C5HCH, That Are Distinct from Other NSD (Nuclear Receptor SET Domain) Family Members in Their Histone H3 Recognition.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 288 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 4692 _Citation.Page_last 4703 _Citation.Year 2013 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Chao He . . . 18664 1 2 Fudong Li . . . 18664 1 3 Jiahai Zhang . . . 18664 1 4 Jihui Wu . . . 18664 1 5 Yunyu Shi . . . 18664 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18664 _Assembly.ID 1 _Assembly.Name NSD3 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 NSD3 1 $NSD3 A . yes native no no . . . 18664 1 2 'Zinc Ions' 2 $entity_ZN A . no native no no . . . 18664 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 NSD3 1 HIS 59 59 NE2 . 2 'Zinc Ions' 2 ZN 1 1 ZN . NSD3 1365 HIS NE2 . 'Zinc Ions' 1 ZN ZN 18664 1 2 coordination single . 1 NSD3 1 HIS 102 102 NE2 . 2 'Zinc Ions' 2 ZN 1 1 ZN . NSD3 1408 HIS NE2 . 'Zinc Ions' 1 ZN ZN 18664 1 3 coordination single . 1 NSD3 1 HIS 83 83 ND1 . 2 'Zinc Ions' 2 ZN 1 1 ZN . NSD3 1389 HIS ND1 . 'Zinc Ions' 1 ZN ZN 18664 1 4 coordination single . 1 NSD3 1 HIS 40 40 ND1 . 2 'Zinc Ions' 2 ZN 1 1 ZN . NSD3 1346 HIS ND1 . 'Zinc Ions' 1 ZN ZN 18664 1 5 coordination single . 1 NSD3 1 CYS 75 75 SG . 2 'Zinc Ions' 2 ZN 1 1 ZN . NSD3 1381 CYS SG . 'Zinc Ions' 1 ZN ZN 18664 1 6 coordination single . 1 NSD3 1 CYS 35 35 SG . 2 'Zinc Ions' 2 ZN 1 1 ZN . NSD3 1341 CYS SG . 'Zinc Ions' 1 ZN ZN 18664 1 7 coordination single . 1 NSD3 1 CYS 43 43 SG . 2 'Zinc Ions' 2 ZN 1 1 ZN . NSD3 1349 CYS SG . 'Zinc Ions' 1 ZN ZN 18664 1 8 coordination single . 1 NSD3 1 CYS 61 61 SG . 2 'Zinc Ions' 2 ZN 1 1 ZN . NSD3 1367 CYS SG . 'Zinc Ions' 1 ZN ZN 18664 1 9 coordination single . 1 NSD3 1 CYS 80 80 SG . 2 'Zinc Ions' 2 ZN 1 1 ZN . NSD3 1386 CYS SG . 'Zinc Ions' 1 ZN ZN 18664 1 10 coordination single . 1 NSD3 1 CYS 30 30 SG . 2 'Zinc Ions' 2 ZN 1 1 ZN . NSD3 1336 CYS SG . 'Zinc Ions' 1 ZN ZN 18664 1 11 coordination single . 1 NSD3 1 CYS 72 72 SG . 2 'Zinc Ions' 2 ZN 1 1 ZN . NSD3 1378 CYS SG . 'Zinc Ions' 1 ZN ZN 18664 1 12 coordination single . 1 NSD3 1 CYS 18 18 SG . 2 'Zinc Ions' 2 ZN 1 1 ZN . NSD3 1324 CYS SG . 'Zinc Ions' 1 ZN ZN 18664 1 13 coordination single . 1 NSD3 1 CYS 64 64 SG . 2 'Zinc Ions' 2 ZN 1 1 ZN . NSD3 1370 CYS SG . 'Zinc Ions' 1 ZN ZN 18664 1 14 coordination single . 1 NSD3 1 CYS 56 56 SG . 2 'Zinc Ions' 2 ZN 1 1 ZN . NSD3 1362 CYS SG . 'Zinc Ions' 1 ZN ZN 18664 1 15 coordination single . 1 NSD3 1 CYS 21 21 SG . 2 'Zinc Ions' 2 ZN 1 1 ZN . NSD3 1327 CYS SG . 'Zinc Ions' 1 ZN ZN 18664 1 16 coordination single . 1 NSD3 1 CYS 99 99 SG . 2 'Zinc Ions' 2 ZN 1 1 ZN . NSD3 1405 CYS SG . 'Zinc Ions' 1 ZN ZN 18664 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NSD3 _Entity.Sf_category entity _Entity.Sf_framecode NSD3 _Entity.Entry_ID 18664 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NSD3 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SNARKIKTEPKQMHEDYCFQ CGDGGELVMCDKKDCPKAYH LLCLNLTQPPYGKWECPWHQ CDECSSAAVSFCEFCPHSFC KDHEKGALVPSALEGRLCCS EHDPMAP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free disulfide and other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'PHD5-C5HCH domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP Q9BZ95 . "Nuclear SET domain-containing protein 3" . . . . . . . . . . . . . . 18664 1 2 no PDB 4GND . "Crystal Structure Of Nsd3 Tandem Phd5-c5hch Domains" . . . . . 100.00 107 100.00 100.00 1.17e-71 . . . . 18664 1 3 no PDB 4GNE . "Crystal Structure Of Nsd3 Tandem Phd5-c5hch Domains Complexed With H3 Peptide 1-7" . . . . . 100.00 107 100.00 100.00 1.17e-71 . . . . 18664 1 4 no PDB 4GNF . "Crystal Structure Of Nsd3 Tandem Phd5-c5hch Domains Complexed With H3 Peptide 1-15" . . . . . 100.00 107 100.00 100.00 1.17e-71 . . . . 18664 1 5 no PDB 4GNG . "Crystal Structure Of Nsd3 Tandem Phd5-c5hch Domains Complexed With H3k9me3 Peptide" . . . . . 100.00 107 100.00 100.00 1.17e-71 . . . . 18664 1 6 no DBJ BAG10672 . "histone-lysine N-methyltransferase NSD3 [synthetic construct]" . . . . . 97.20 1437 100.00 100.00 2.45e-66 . . . . 18664 1 7 no EMBL CAC28350 . "putative chromatin modulator [Homo sapiens]" . . . . . 97.20 1437 100.00 100.00 2.31e-66 . . . . 18664 1 8 no EMBL CAC28351 . "Putative Chromatin modulator [Homo sapiens]" . . . . . 97.20 1388 100.00 100.00 2.31e-66 . . . . 18664 1 9 no GB AAI01718 . "WHSC1L1 protein, isoform long [Homo sapiens]" . . . . . 97.20 1437 100.00 100.00 2.45e-66 . . . . 18664 1 10 no GB AAI13470 . "Wolf-Hirschhorn syndrome candidate 1-like 1 [Homo sapiens]" . . . . . 97.20 1437 100.00 100.00 2.45e-66 . . . . 18664 1 11 no GB AAI15007 . "Wolf-Hirschhorn syndrome candidate 1-like 1 [Homo sapiens]" . . . . . 97.20 1437 100.00 100.00 2.29e-66 . . . . 18664 1 12 no GB AAI43511 . "WHSC1L1 protein [Homo sapiens]" . . . . . 97.20 1426 100.00 100.00 2.33e-66 . . . . 18664 1 13 no GB AAK00355 . "putative protein WHSC1L1l [Homo sapiens]" . . . . . 97.20 1437 100.00 100.00 2.45e-66 . . . . 18664 1 14 no REF NP_075447 . "histone-lysine N-methyltransferase NSD3 isoform long [Homo sapiens]" . . . . . 97.20 1437 100.00 100.00 2.45e-66 . . . . 18664 1 15 no REF XP_001091186 . "PREDICTED: histone-lysine N-methyltransferase NSD3 isoform 2 [Macaca mulatta]" . . . . . 97.20 1419 100.00 100.00 2.32e-66 . . . . 18664 1 16 no REF XP_001170799 . "PREDICTED: histone-lysine N-methyltransferase NSD3 isoform X5 [Pan troglodytes]" . . . . . 97.20 1388 99.04 99.04 1.64e-65 . . . . 18664 1 17 no REF XP_002757007 . "PREDICTED: histone-lysine N-methyltransferase NSD3 isoform X4 [Callithrix jacchus]" . . . . . 97.20 1427 99.04 100.00 6.22e-66 . . . . 18664 1 18 no REF XP_002757008 . "PREDICTED: histone-lysine N-methyltransferase NSD3 isoform X2 [Callithrix jacchus]" . . . . . 97.20 1438 99.04 100.00 5.93e-66 . . . . 18664 1 19 no SP Q9BZ95 . "RecName: Full=Histone-lysine N-methyltransferase NSD3; AltName: Full=Nuclear SET domain-containing protein 3; AltName: Full=Pro" . . . . . 97.20 1437 100.00 100.00 2.45e-66 . . . . 18664 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1307 SER . 18664 1 2 1308 ASN . 18664 1 3 1309 ALA . 18664 1 4 1310 ARG . 18664 1 5 1311 LYS . 18664 1 6 1312 ILE . 18664 1 7 1313 LYS . 18664 1 8 1314 THR . 18664 1 9 1315 GLU . 18664 1 10 1316 PRO . 18664 1 11 1317 LYS . 18664 1 12 1318 GLN . 18664 1 13 1319 MET . 18664 1 14 1320 HIS . 18664 1 15 1321 GLU . 18664 1 16 1322 ASP . 18664 1 17 1323 TYR . 18664 1 18 1324 CYS . 18664 1 19 1325 PHE . 18664 1 20 1326 GLN . 18664 1 21 1327 CYS . 18664 1 22 1328 GLY . 18664 1 23 1329 ASP . 18664 1 24 1330 GLY . 18664 1 25 1331 GLY . 18664 1 26 1332 GLU . 18664 1 27 1333 LEU . 18664 1 28 1334 VAL . 18664 1 29 1335 MET . 18664 1 30 1336 CYS . 18664 1 31 1337 ASP . 18664 1 32 1338 LYS . 18664 1 33 1339 LYS . 18664 1 34 1340 ASP . 18664 1 35 1341 CYS . 18664 1 36 1342 PRO . 18664 1 37 1343 LYS . 18664 1 38 1344 ALA . 18664 1 39 1345 TYR . 18664 1 40 1346 HIS . 18664 1 41 1347 LEU . 18664 1 42 1348 LEU . 18664 1 43 1349 CYS . 18664 1 44 1350 LEU . 18664 1 45 1351 ASN . 18664 1 46 1352 LEU . 18664 1 47 1353 THR . 18664 1 48 1354 GLN . 18664 1 49 1355 PRO . 18664 1 50 1356 PRO . 18664 1 51 1357 TYR . 18664 1 52 1358 GLY . 18664 1 53 1359 LYS . 18664 1 54 1360 TRP . 18664 1 55 1361 GLU . 18664 1 56 1362 CYS . 18664 1 57 1363 PRO . 18664 1 58 1364 TRP . 18664 1 59 1365 HIS . 18664 1 60 1366 GLN . 18664 1 61 1367 CYS . 18664 1 62 1368 ASP . 18664 1 63 1369 GLU . 18664 1 64 1370 CYS . 18664 1 65 1371 SER . 18664 1 66 1372 SER . 18664 1 67 1373 ALA . 18664 1 68 1374 ALA . 18664 1 69 1375 VAL . 18664 1 70 1376 SER . 18664 1 71 1377 PHE . 18664 1 72 1378 CYS . 18664 1 73 1379 GLU . 18664 1 74 1380 PHE . 18664 1 75 1381 CYS . 18664 1 76 1382 PRO . 18664 1 77 1383 HIS . 18664 1 78 1384 SER . 18664 1 79 1385 PHE . 18664 1 80 1386 CYS . 18664 1 81 1387 LYS . 18664 1 82 1388 ASP . 18664 1 83 1389 HIS . 18664 1 84 1390 GLU . 18664 1 85 1391 LYS . 18664 1 86 1392 GLY . 18664 1 87 1393 ALA . 18664 1 88 1394 LEU . 18664 1 89 1395 VAL . 18664 1 90 1396 PRO . 18664 1 91 1397 SER . 18664 1 92 1398 ALA . 18664 1 93 1399 LEU . 18664 1 94 1400 GLU . 18664 1 95 1401 GLY . 18664 1 96 1402 ARG . 18664 1 97 1403 LEU . 18664 1 98 1404 CYS . 18664 1 99 1405 CYS . 18664 1 100 1406 SER . 18664 1 101 1407 GLU . 18664 1 102 1408 HIS . 18664 1 103 1409 ASP . 18664 1 104 1410 PRO . 18664 1 105 1411 MET . 18664 1 106 1412 ALA . 18664 1 107 1413 PRO . 18664 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 18664 1 . ASN 2 2 18664 1 . ALA 3 3 18664 1 . ARG 4 4 18664 1 . LYS 5 5 18664 1 . ILE 6 6 18664 1 . LYS 7 7 18664 1 . THR 8 8 18664 1 . GLU 9 9 18664 1 . PRO 10 10 18664 1 . LYS 11 11 18664 1 . GLN 12 12 18664 1 . MET 13 13 18664 1 . HIS 14 14 18664 1 . GLU 15 15 18664 1 . ASP 16 16 18664 1 . TYR 17 17 18664 1 . CYS 18 18 18664 1 . PHE 19 19 18664 1 . GLN 20 20 18664 1 . CYS 21 21 18664 1 . GLY 22 22 18664 1 . ASP 23 23 18664 1 . GLY 24 24 18664 1 . GLY 25 25 18664 1 . GLU 26 26 18664 1 . LEU 27 27 18664 1 . VAL 28 28 18664 1 . MET 29 29 18664 1 . CYS 30 30 18664 1 . ASP 31 31 18664 1 . LYS 32 32 18664 1 . LYS 33 33 18664 1 . ASP 34 34 18664 1 . CYS 35 35 18664 1 . PRO 36 36 18664 1 . LYS 37 37 18664 1 . ALA 38 38 18664 1 . TYR 39 39 18664 1 . HIS 40 40 18664 1 . LEU 41 41 18664 1 . LEU 42 42 18664 1 . CYS 43 43 18664 1 . LEU 44 44 18664 1 . ASN 45 45 18664 1 . LEU 46 46 18664 1 . THR 47 47 18664 1 . GLN 48 48 18664 1 . PRO 49 49 18664 1 . PRO 50 50 18664 1 . TYR 51 51 18664 1 . GLY 52 52 18664 1 . LYS 53 53 18664 1 . TRP 54 54 18664 1 . GLU 55 55 18664 1 . CYS 56 56 18664 1 . PRO 57 57 18664 1 . TRP 58 58 18664 1 . HIS 59 59 18664 1 . GLN 60 60 18664 1 . CYS 61 61 18664 1 . ASP 62 62 18664 1 . GLU 63 63 18664 1 . CYS 64 64 18664 1 . SER 65 65 18664 1 . SER 66 66 18664 1 . ALA 67 67 18664 1 . ALA 68 68 18664 1 . VAL 69 69 18664 1 . SER 70 70 18664 1 . PHE 71 71 18664 1 . CYS 72 72 18664 1 . GLU 73 73 18664 1 . PHE 74 74 18664 1 . CYS 75 75 18664 1 . PRO 76 76 18664 1 . HIS 77 77 18664 1 . SER 78 78 18664 1 . PHE 79 79 18664 1 . CYS 80 80 18664 1 . LYS 81 81 18664 1 . ASP 82 82 18664 1 . HIS 83 83 18664 1 . GLU 84 84 18664 1 . LYS 85 85 18664 1 . GLY 86 86 18664 1 . ALA 87 87 18664 1 . LEU 88 88 18664 1 . VAL 89 89 18664 1 . PRO 90 90 18664 1 . SER 91 91 18664 1 . ALA 92 92 18664 1 . LEU 93 93 18664 1 . GLU 94 94 18664 1 . GLY 95 95 18664 1 . ARG 96 96 18664 1 . LEU 97 97 18664 1 . CYS 98 98 18664 1 . CYS 99 99 18664 1 . SER 100 100 18664 1 . GLU 101 101 18664 1 . HIS 102 102 18664 1 . ASP 103 103 18664 1 . PRO 104 104 18664 1 . MET 105 105 18664 1 . ALA 106 106 18664 1 . PRO 107 107 18664 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 18664 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 18664 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 18664 2 ZN 'Three letter code' 18664 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 18664 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 ZN ZN 18664 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18664 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $NSD3 . 9606 organism . 'Homo sapiens' Humans . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18664 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 18664 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $NSD3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . Pet22b . . . . . . 18664 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 18664 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 18664 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 18664 ZN [Zn++] SMILES CACTVS 3.341 18664 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 18664 ZN [Zn+2] SMILES ACDLabs 10.04 18664 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 18664 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18664 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 18664 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18664 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 18664 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18664 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 NSD3 '[U-99% 13C; U-99% 15N]' . . 1 $NSD3 . . 0.8 . . mM . . . . 18664 1 2 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 18664 1 3 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 18664 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18664 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18664 1 stop_ save_ save_N15_sample _Sample.Sf_category sample _Sample.Sf_framecode N15_sample _Sample.Entry_ID 18664 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 NSD3 '[U-98% 15N]' . . 1 $NSD3 . . 0.6 . . mM . . . . 18664 2 2 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 18664 2 3 Bis-Tris 'natural abundance' . . . . . . 20 . . mM . . . . 18664 2 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18664 2 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18664 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18664 _Sample_condition_list.ID 1 _Sample_condition_list.Details '20mM Bis-Tris PH7.0, 150mM Nacl.' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 . mM 18664 1 pH 7.0 . pH 18664 1 pressure 1 . atm 18664 1 temperature 298 . K 18664 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18664 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18664 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18664 1 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 18664 _Software.ID 2 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18664 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18664 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18664 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18664 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18664 3 'data analysis' 18664 3 stop_ save_ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 18664 _Software.ID 4 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18664 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18664 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18664 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18664 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 18664 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 18664 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $N15_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18664 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18664 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18664 1 4 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18664 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18664 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18664 1 7 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18664 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18664 1 9 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18664 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18664 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.773 internal indirect 0.251449530 . . . . . . . . . 18664 1 H 1 water protons . . . . ppm 4.773 internal direct 1 . . . . . . . . . 18664 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101329118 . . . . . . . . . 18664 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18664 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18664 1 2 '3D CBCA(CO)NH' . . . 18664 1 3 '3D HNCACB' . . . 18664 1 4 '3D HBHA(CO)NH' . . . 18664 1 5 '3D HNCO' . . . 18664 1 6 '3D HN(CO)CA' . . . 18664 1 7 '3D C(CO)NH' . . . 18664 1 8 '3D 1H-15N NOESY' . . . 18664 1 9 '3D HCACO' . . . 18664 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 5 5 LYS HA H 1 4.374 0.003 2 1 . . . . 1311 LYS HA . 18664 1 2 . 1 1 5 5 LYS HB2 H 1 1.680 0.010 2 1 . . . . 1311 LYS HB2 . 18664 1 3 . 1 1 5 5 LYS HB3 H 1 1.680 0.010 2 1 . . . . 1311 LYS HB3 . 18664 1 4 . 1 1 5 5 LYS HG2 H 1 1.371 0.000 1 1 . . . . 1311 LYS HG2 . 18664 1 5 . 1 1 5 5 LYS HG3 H 1 1.371 0.000 1 1 . . . . 1311 LYS HG3 . 18664 1 6 . 1 1 5 5 LYS HE2 H 1 2.970 0.000 1 1 . . . . 1311 LYS HE2 . 18664 1 7 . 1 1 5 5 LYS HE3 H 1 2.970 0.000 1 1 . . . . 1311 LYS HE3 . 18664 1 8 . 1 1 5 5 LYS CA C 13 56.533 0.000 1 1 . . . . 1311 LYS CA . 18664 1 9 . 1 1 5 5 LYS CB C 13 33.270 0.000 1 1 . . . . 1311 LYS CB . 18664 1 10 . 1 1 5 5 LYS CG C 13 24.762 0.000 1 1 . . . . 1311 LYS CG . 18664 1 11 . 1 1 5 5 LYS CD C 13 29.093 0.000 1 1 . . . . 1311 LYS CD . 18664 1 12 . 1 1 5 5 LYS CE C 13 42.230 0.000 1 1 . . . . 1311 LYS CE . 18664 1 13 . 1 1 5 5 LYS C C 13 176.092 0.000 1 1 . . . . 1311 LYS O . 18664 1 14 . 1 1 6 6 ILE H H 1 8.421 0.004 12 1 . . . . 1312 ILE H . 18664 1 15 . 1 1 6 6 ILE HA H 1 4.128 0.003 2 1 . . . . 1312 ILE HA . 18664 1 16 . 1 1 6 6 ILE HB H 1 1.829 0.002 2 1 . . . . 1312 ILE HB . 18664 1 17 . 1 1 6 6 ILE HG12 H 1 1.181 0.000 1 1 . . . . 1312 ILE HG12 . 18664 1 18 . 1 1 6 6 ILE HG13 H 1 1.432 0.000 1 1 . . . . 1312 ILE HG13 . 18664 1 19 . 1 1 6 6 ILE CA C 13 58.938 1.632 3 1 . . . . 1312 ILE CA . 18664 1 20 . 1 1 6 6 ILE CB C 13 36.533 1.522 3 1 . . . . 1312 ILE CB . 18664 1 21 . 1 1 6 6 ILE CG1 C 13 27.082 0.000 1 1 . . . . 1312 ILE CG1 . 18664 1 22 . 1 1 6 6 ILE CG2 C 13 17.460 0.000 1 1 . . . . 1312 ILE CG2 . 18664 1 23 . 1 1 6 6 ILE CD1 C 13 12.483 0.000 1 1 . . . . 1312 ILE CD1 . 18664 1 24 . 1 1 6 6 ILE N N 15 124.216 0.041 12 1 . . . . 1312 ILE N . 18664 1 25 . 1 1 6 6 ILE C C 13 175.890 0.000 1 1 . . . . 1312 ILE O . 18664 1 26 . 1 1 7 7 LYS H H 1 8.453 0.001 19 1 . . . . 1313 LYS H . 18664 1 27 . 1 1 7 7 LYS CA C 13 53.191 0.000 1 1 . . . . 1313 LYS CA . 18664 1 28 . 1 1 7 7 LYS CB C 13 29.936 0.000 1 1 . . . . 1313 LYS CB . 18664 1 29 . 1 1 7 7 LYS N N 15 126.132 0.053 19 1 . . . . 1313 LYS N . 18664 1 30 . 1 1 8 8 THR CA C 13 58.607 0.000 1 1 . . . . 1314 THR CA . 18664 1 31 . 1 1 8 8 THR CB C 13 66.796 0.000 1 1 . . . . 1314 THR CB . 18664 1 32 . 1 1 9 9 GLU H H 1 8.432 0.001 4 1 . . . . 1315 GLU H . 18664 1 33 . 1 1 9 9 GLU CA C 13 51.315 0.000 1 1 . . . . 1315 GLU CA . 18664 1 34 . 1 1 9 9 GLU CB C 13 26.703 0.000 1 1 . . . . 1315 GLU CB . 18664 1 35 . 1 1 9 9 GLU N N 15 124.908 0.021 4 1 . . . . 1315 GLU N . 18664 1 36 . 1 1 10 10 PRO HA H 1 4.394 0.002 3 1 . . . . 1316 PRO HA . 18664 1 37 . 1 1 10 10 PRO HB2 H 1 1.884 0.000 1 1 . . . . 1316 PRO HB2 . 18664 1 38 . 1 1 10 10 PRO HB3 H 1 2.280 0.002 2 1 . . . . 1316 PRO HB3 . 18664 1 39 . 1 1 10 10 PRO HD2 H 1 3.746 0.000 1 1 . . . . 1316 PRO HD2 . 18664 1 40 . 1 1 10 10 PRO HD3 H 1 3.746 0.000 1 1 . . . . 1316 PRO HD3 . 18664 1 41 . 1 1 10 10 PRO CA C 13 63.477 0.000 1 1 . . . . 1316 PRO CA . 18664 1 42 . 1 1 10 10 PRO CB C 13 32.211 0.000 1 1 . . . . 1316 PRO CB . 18664 1 43 . 1 1 10 10 PRO CG C 13 27.501 0.000 1 1 . . . . 1316 PRO CG . 18664 1 44 . 1 1 10 10 PRO CD C 13 50.922 0.000 1 1 . . . . 1316 PRO CD . 18664 1 45 . 1 1 11 11 LYS H H 1 8.426 0.001 14 1 . . . . 1317 LYS H . 18664 1 46 . 1 1 11 11 LYS HA H 1 4.269 0.001 3 1 . . . . 1317 LYS HA . 18664 1 47 . 1 1 11 11 LYS HB2 H 1 1.766 0.006 3 1 . . . . 1317 LYS HB2 . 18664 1 48 . 1 1 11 11 LYS HB3 H 1 1.766 0.006 3 1 . . . . 1317 LYS HB3 . 18664 1 49 . 1 1 11 11 LYS HG2 H 1 1.422 0.006 3 1 . . . . 1317 LYS HG2 . 18664 1 50 . 1 1 11 11 LYS HG3 H 1 1.422 0.006 3 1 . . . . 1317 LYS HG3 . 18664 1 51 . 1 1 11 11 LYS HD2 H 1 1.726 0.000 1 1 . . . . 1317 LYS HD2 . 18664 1 52 . 1 1 11 11 LYS HD3 H 1 1.726 0.000 1 1 . . . . 1317 LYS HD3 . 18664 1 53 . 1 1 11 11 LYS HE2 H 1 2.991 0.000 1 1 . . . . 1317 LYS HE2 . 18664 1 54 . 1 1 11 11 LYS HE3 H 1 2.991 0.000 1 1 . . . . 1317 LYS HE3 . 18664 1 55 . 1 1 11 11 LYS CA C 13 56.496 0.000 1 1 . . . . 1317 LYS CA . 18664 1 56 . 1 1 11 11 LYS CG C 13 24.645 0.000 1 1 . . . . 1317 LYS CG . 18664 1 57 . 1 1 11 11 LYS CD C 13 28.680 0.000 1 1 . . . . 1317 LYS CD . 18664 1 58 . 1 1 11 11 LYS CE C 13 42.234 0.000 1 1 . . . . 1317 LYS CE . 18664 1 59 . 1 1 11 11 LYS N N 15 121.767 0.054 14 1 . . . . 1317 LYS N . 18664 1 60 . 1 1 11 11 LYS C C 13 176.418 0.000 1 1 . . . . 1317 LYS O . 18664 1 61 . 1 1 12 12 GLN H H 1 8.463 0.002 16 1 . . . . 1318 GLN H . 18664 1 62 . 1 1 12 12 GLN HA H 1 4.271 0.003 2 1 . . . . 1318 GLN HA . 18664 1 63 . 1 1 12 12 GLN HB2 H 1 2.017 0.003 3 1 . . . . 1318 GLN HB2 . 18664 1 64 . 1 1 12 12 GLN HB3 H 1 2.017 0.003 3 1 . . . . 1318 GLN HB3 . 18664 1 65 . 1 1 12 12 GLN HG2 H 1 2.243 0.005 2 1 . . . . 1318 GLN HG2 . 18664 1 66 . 1 1 12 12 GLN HG3 H 1 2.243 0.005 2 1 . . . . 1318 GLN HG3 . 18664 1 67 . 1 1 12 12 GLN N N 15 122.284 0.031 16 1 . . . . 1318 GLN N . 18664 1 68 . 1 1 13 13 MET H H 1 8.429 0.003 5 1 . . . . 1319 MET H . 18664 1 69 . 1 1 13 13 MET HA H 1 4.432 0.001 3 1 . . . . 1319 MET HA . 18664 1 70 . 1 1 13 13 MET HB2 H 1 1.957 0.003 3 1 . . . . 1319 MET HB2 . 18664 1 71 . 1 1 13 13 MET HB3 H 1 1.957 0.003 3 1 . . . . 1319 MET HB3 . 18664 1 72 . 1 1 13 13 MET HG2 H 1 2.491 0.009 2 1 . . . . 1319 MET HG2 . 18664 1 73 . 1 1 13 13 MET HG3 H 1 2.491 0.009 2 1 . . . . 1319 MET HG3 . 18664 1 74 . 1 1 13 13 MET CA C 13 55.708 0.000 1 1 . . . . 1319 MET CA . 18664 1 75 . 1 1 13 13 MET CB C 13 31.730 0.000 1 1 . . . . 1319 MET CB . 18664 1 76 . 1 1 13 13 MET N N 15 123.073 0.057 5 1 . . . . 1319 MET N . 18664 1 77 . 1 1 13 13 MET C C 13 175.821 0.000 1 1 . . . . 1319 MET O . 18664 1 78 . 1 1 14 14 HIS H H 1 8.224 0.004 16 1 . . . . 1320 HIS H . 18664 1 79 . 1 1 14 14 HIS HA H 1 4.826 0.010 4 1 . . . . 1320 HIS HA . 18664 1 80 . 1 1 14 14 HIS HB2 H 1 2.885 0.004 4 1 . . . . 1320 HIS HB2 . 18664 1 81 . 1 1 14 14 HIS HB3 H 1 3.164 0.002 4 1 . . . . 1320 HIS HB3 . 18664 1 82 . 1 1 14 14 HIS HD2 H 1 7.427 0.002 3 1 . . . . 1320 HIS HD2 . 18664 1 83 . 1 1 14 14 HIS CA C 13 53.897 1.681 2 1 . . . . 1320 HIS CA . 18664 1 84 . 1 1 14 14 HIS CB C 13 30.482 1.513 2 1 . . . . 1320 HIS CB . 18664 1 85 . 1 1 14 14 HIS N N 15 117.233 0.038 16 1 . . . . 1320 HIS N . 18664 1 86 . 1 1 14 14 HIS C C 13 174.575 0.000 1 1 . . . . 1320 HIS O . 18664 1 87 . 1 1 15 15 GLU H H 1 8.989 0.008 28 1 . . . . 1321 GLU H . 18664 1 88 . 1 1 15 15 GLU HA H 1 3.979 0.006 5 1 . . . . 1321 GLU HA . 18664 1 89 . 1 1 15 15 GLU HB2 H 1 1.488 0.003 5 1 . . . . 1321 GLU HB2 . 18664 1 90 . 1 1 15 15 GLU HB3 H 1 1.863 0.004 5 1 . . . . 1321 GLU HB3 . 18664 1 91 . 1 1 15 15 GLU HG2 H 1 2.158 0.009 3 1 . . . . 1321 GLU HG2 . 18664 1 92 . 1 1 15 15 GLU HG3 H 1 2.158 0.009 3 1 . . . . 1321 GLU HG3 . 18664 1 93 . 1 1 15 15 GLU CA C 13 54.081 1.445 4 1 . . . . 1321 GLU CA . 18664 1 94 . 1 1 15 15 GLU CB C 13 27.662 1.363 4 1 . . . . 1321 GLU CB . 18664 1 95 . 1 1 15 15 GLU CG C 13 36.625 0.000 1 1 . . . . 1321 GLU CG . 18664 1 96 . 1 1 15 15 GLU N N 15 121.597 0.074 25 1 . . . . 1321 GLU N . 18664 1 97 . 1 1 15 15 GLU C C 13 175.217 0.000 1 1 . . . . 1321 GLU O . 18664 1 98 . 1 1 16 16 ASP H H 1 8.043 0.003 30 1 . . . . 1322 ASP H . 18664 1 99 . 1 1 16 16 ASP HA H 1 4.403 0.011 4 1 . . . . 1322 ASP HA . 18664 1 100 . 1 1 16 16 ASP HB2 H 1 2.468 0.013 4 1 . . . . 1322 ASP HB2 . 18664 1 101 . 1 1 16 16 ASP HB3 H 1 2.468 0.013 4 1 . . . . 1322 ASP HB3 . 18664 1 102 . 1 1 16 16 ASP CA C 13 50.602 1.351 4 1 . . . . 1322 ASP CA . 18664 1 103 . 1 1 16 16 ASP CB C 13 38.579 1.460 3 1 . . . . 1322 ASP CB . 18664 1 104 . 1 1 16 16 ASP N N 15 116.794 0.024 28 1 . . . . 1322 ASP N . 18664 1 105 . 1 1 16 16 ASP C C 13 174.177 0.000 1 1 . . . . 1322 ASP O . 18664 1 106 . 1 1 17 17 TYR H H 1 6.630 0.016 29 1 . . . . 1323 TYR H . 18664 1 107 . 1 1 17 17 TYR HA H 1 4.302 0.000 1 1 . . . . 1323 TYR HA . 18664 1 108 . 1 1 17 17 TYR HB2 H 1 2.427 0.004 4 1 . . . . 1323 TYR HB2 . 18664 1 109 . 1 1 17 17 TYR HB3 H 1 2.622 0.003 6 1 . . . . 1323 TYR HB3 . 18664 1 110 . 1 1 17 17 TYR HD1 H 1 6.876 0.001 5 1 . . . . 1323 TYR HD1 . 18664 1 111 . 1 1 17 17 TYR HD2 H 1 6.876 0.001 5 1 . . . . 1323 TYR HD2 . 18664 1 112 . 1 1 17 17 TYR CA C 13 53.318 1.513 2 1 . . . . 1323 TYR CA . 18664 1 113 . 1 1 17 17 TYR CB C 13 38.989 1.542 2 1 . . . . 1323 TYR CB . 18664 1 114 . 1 1 17 17 TYR N N 15 114.395 0.043 26 1 . . . . 1323 TYR N . 18664 1 115 . 1 1 17 17 TYR C C 13 171.598 0.000 1 1 . . . . 1323 TYR O . 18664 1 116 . 1 1 18 18 CYS H H 1 8.359 0.006 28 1 . . . . 1324 CYS H . 18664 1 117 . 1 1 18 18 CYS HA H 1 4.322 0.006 6 1 . . . . 1324 CYS HA . 18664 1 118 . 1 1 18 18 CYS HB2 H 1 1.901 0.004 7 1 . . . . 1324 CYS HB2 . 18664 1 119 . 1 1 18 18 CYS HB3 H 1 3.470 0.004 4 1 . . . . 1324 CYS HB3 . 18664 1 120 . 1 1 18 18 CYS CA C 13 55.190 1.615 2 1 . . . . 1324 CYS CA . 18664 1 121 . 1 1 18 18 CYS CB C 13 29.213 1.406 3 1 . . . . 1324 CYS CB . 18664 1 122 . 1 1 18 18 CYS N N 15 121.559 0.027 23 1 . . . . 1324 CYS N . 18664 1 123 . 1 1 18 18 CYS C C 13 178.074 0.000 1 1 . . . . 1324 CYS O . 18664 1 124 . 1 1 19 19 PHE H H 1 8.795 0.009 27 1 . . . . 1325 PHE H . 18664 1 125 . 1 1 19 19 PHE HA H 1 4.630 0.003 4 1 . . . . 1325 PHE HA . 18664 1 126 . 1 1 19 19 PHE HB2 H 1 2.344 0.005 4 1 . . . . 1325 PHE HB2 . 18664 1 127 . 1 1 19 19 PHE HB3 H 1 3.575 0.006 4 1 . . . . 1325 PHE HB3 . 18664 1 128 . 1 1 19 19 PHE HD1 H 1 7.149 0.000 1 1 . . . . 1325 PHE HD1 . 18664 1 129 . 1 1 19 19 PHE HD2 H 1 7.149 0.000 1 1 . . . . 1325 PHE HD2 . 18664 1 130 . 1 1 19 19 PHE CA C 13 53.719 1.475 3 1 . . . . 1325 PHE CA . 18664 1 131 . 1 1 19 19 PHE CB C 13 36.279 1.436 3 1 . . . . 1325 PHE CB . 18664 1 132 . 1 1 19 19 PHE N N 15 131.147 0.022 27 1 . . . . 1325 PHE N . 18664 1 133 . 1 1 19 19 PHE C C 13 175.969 0.000 1 1 . . . . 1325 PHE O . 18664 1 134 . 1 1 20 20 GLN H H 1 8.637 0.005 24 1 . . . . 1326 GLN H . 18664 1 135 . 1 1 20 20 GLN HA H 1 4.216 0.003 7 1 . . . . 1326 GLN HA . 18664 1 136 . 1 1 20 20 GLN HB2 H 1 2.273 0.000 1 1 . . . . 1326 GLN HB2 . 18664 1 137 . 1 1 20 20 GLN HB3 H 1 2.273 0.000 1 1 . . . . 1326 GLN HB3 . 18664 1 138 . 1 1 20 20 GLN HG2 H 1 2.350 0.001 4 1 . . . . 1326 GLN HG2 . 18664 1 139 . 1 1 20 20 GLN HG3 H 1 2.471 0.002 2 1 . . . . 1326 GLN HG3 . 18664 1 140 . 1 1 20 20 GLN HE21 H 1 7.399 0.000 2 1 . . . . 1326 GLN HE21 . 18664 1 141 . 1 1 20 20 GLN HE22 H 1 6.895 0.001 2 1 . . . . 1326 GLN HE22 . 18664 1 142 . 1 1 20 20 GLN CA C 13 56.076 1.466 3 1 . . . . 1326 GLN CA . 18664 1 143 . 1 1 20 20 GLN CB C 13 28.302 1.336 2 1 . . . . 1326 GLN CB . 18664 1 144 . 1 1 20 20 GLN CG C 13 33.426 0.000 1 1 . . . . 1326 GLN CG . 18664 1 145 . 1 1 20 20 GLN N N 15 116.413 0.041 23 1 . . . . 1326 GLN N . 18664 1 146 . 1 1 20 20 GLN NE2 N 15 112.713 0.014 4 1 . . . . 1326 GLN NE2 . 18664 1 147 . 1 1 20 20 GLN C C 13 176.378 0.000 1 1 . . . . 1326 GLN O . 18664 1 148 . 1 1 21 21 CYS H H 1 8.202 0.009 24 1 . . . . 1327 CYS H . 18664 1 149 . 1 1 21 21 CYS HA H 1 5.155 0.004 5 1 . . . . 1327 CYS HA . 18664 1 150 . 1 1 21 21 CYS HB2 H 1 2.992 0.002 4 1 . . . . 1327 CYS HB2 . 18664 1 151 . 1 1 21 21 CYS HB3 H 1 3.391 0.015 3 1 . . . . 1327 CYS HB3 . 18664 1 152 . 1 1 21 21 CYS CA C 13 56.891 1.573 3 1 . . . . 1327 CYS CA . 18664 1 153 . 1 1 21 21 CYS CB C 13 30.695 1.393 3 1 . . . . 1327 CYS CB . 18664 1 154 . 1 1 21 21 CYS N N 15 115.882 0.074 21 1 . . . . 1327 CYS N . 18664 1 155 . 1 1 21 21 CYS C C 13 176.804 0.000 1 1 . . . . 1327 CYS O . 18664 1 156 . 1 1 22 22 GLY H H 1 8.662 0.009 23 1 . . . . 1328 GLY H . 18664 1 157 . 1 1 22 22 GLY HA2 H 1 3.878 0.011 6 1 . . . . 1328 GLY HA2 . 18664 1 158 . 1 1 22 22 GLY HA3 H 1 4.372 0.006 3 1 . . . . 1328 GLY HA3 . 18664 1 159 . 1 1 22 22 GLY CA C 13 44.399 1.399 3 1 . . . . 1328 GLY CA . 18664 1 160 . 1 1 22 22 GLY N N 15 114.111 0.011 23 1 . . . . 1328 GLY N . 18664 1 161 . 1 1 22 22 GLY C C 13 173.342 0.000 1 1 . . . . 1328 GLY O . 18664 1 162 . 1 1 23 23 ASP H H 1 8.689 0.005 13 1 . . . . 1329 ASP H . 18664 1 163 . 1 1 23 23 ASP HA H 1 5.285 0.003 5 1 . . . . 1329 ASP HA . 18664 1 164 . 1 1 23 23 ASP HB2 H 1 2.999 0.011 4 1 . . . . 1329 ASP HB2 . 18664 1 165 . 1 1 23 23 ASP HB3 H 1 2.999 0.011 4 1 . . . . 1329 ASP HB3 . 18664 1 166 . 1 1 23 23 ASP CA C 13 51.397 1.499 4 1 . . . . 1329 ASP CA . 18664 1 167 . 1 1 23 23 ASP CB C 13 40.863 1.418 3 1 . . . . 1329 ASP CB . 18664 1 168 . 1 1 23 23 ASP N N 15 122.655 0.046 13 1 . . . . 1329 ASP N . 18664 1 169 . 1 1 23 23 ASP C C 13 177.163 0.000 1 1 . . . . 1329 ASP O . 18664 1 170 . 1 1 24 24 GLY H H 1 8.673 0.003 22 1 . . . . 1330 GLY H . 18664 1 171 . 1 1 24 24 GLY HA2 H 1 3.903 0.002 4 1 . . . . 1330 GLY HA2 . 18664 1 172 . 1 1 24 24 GLY HA3 H 1 4.471 0.003 4 1 . . . . 1330 GLY HA3 . 18664 1 173 . 1 1 24 24 GLY CA C 13 41.853 1.392 3 1 . . . . 1330 GLY CA . 18664 1 174 . 1 1 24 24 GLY N N 15 107.386 0.025 21 1 . . . . 1330 GLY N . 18664 1 175 . 1 1 24 24 GLY C C 13 174.195 0.000 1 1 . . . . 1330 GLY O . 18664 1 176 . 1 1 25 25 GLY H H 1 8.636 0.002 14 1 . . . . 1331 GLY H . 18664 1 177 . 1 1 25 25 GLY HA2 H 1 3.669 0.001 4 1 . . . . 1331 GLY HA2 . 18664 1 178 . 1 1 25 25 GLY HA3 H 1 4.600 0.001 3 1 . . . . 1331 GLY HA3 . 18664 1 179 . 1 1 25 25 GLY CA C 13 42.239 1.332 4 1 . . . . 1331 GLY CA . 18664 1 180 . 1 1 25 25 GLY N N 15 109.653 0.017 14 1 . . . . 1331 GLY N . 18664 1 181 . 1 1 25 25 GLY C C 13 172.218 0.000 1 1 . . . . 1331 GLY O . 18664 1 182 . 1 1 26 26 GLU H H 1 8.744 0.002 19 1 . . . . 1332 GLU H . 18664 1 183 . 1 1 26 26 GLU HA H 1 4.232 0.003 4 1 . . . . 1332 GLU HA . 18664 1 184 . 1 1 26 26 GLU HB2 H 1 2.007 0.001 3 1 . . . . 1332 GLU HB2 . 18664 1 185 . 1 1 26 26 GLU HB3 H 1 2.007 0.001 3 1 . . . . 1332 GLU HB3 . 18664 1 186 . 1 1 26 26 GLU HG2 H 1 2.208 0.003 3 1 . . . . 1332 GLU HG2 . 18664 1 187 . 1 1 26 26 GLU HG3 H 1 2.208 0.003 3 1 . . . . 1332 GLU HG3 . 18664 1 188 . 1 1 26 26 GLU CA C 13 54.297 1.442 4 1 . . . . 1332 GLU CA . 18664 1 189 . 1 1 26 26 GLU CB C 13 26.931 1.347 4 1 . . . . 1332 GLU CB . 18664 1 190 . 1 1 26 26 GLU CG C 13 36.123 0.000 1 1 . . . . 1332 GLU CG . 18664 1 191 . 1 1 26 26 GLU N N 15 124.855 0.018 18 1 . . . . 1332 GLU N . 18664 1 192 . 1 1 26 26 GLU C C 13 175.547 0.000 1 1 . . . . 1332 GLU O . 18664 1 193 . 1 1 27 27 LEU H H 1 8.096 0.004 26 1 . . . . 1333 LEU H . 18664 1 194 . 1 1 27 27 LEU HA H 1 4.708 0.007 5 1 . . . . 1333 LEU HA . 18664 1 195 . 1 1 27 27 LEU HB2 H 1 1.091 0.016 6 1 . . . . 1333 LEU HB2 . 18664 1 196 . 1 1 27 27 LEU HB3 H 1 1.339 0.017 2 1 . . . . 1333 LEU HB3 . 18664 1 197 . 1 1 27 27 LEU HG H 1 1.305 0.009 4 1 . . . . 1333 LEU HG . 18664 1 198 . 1 1 27 27 LEU HD11 H 1 -0.150 0.003 13 1 . . . . 1333 LEU HD11 . 18664 1 199 . 1 1 27 27 LEU HD12 H 1 -0.150 0.003 13 1 . . . . 1333 LEU HD12 . 18664 1 200 . 1 1 27 27 LEU HD13 H 1 -0.150 0.003 13 1 . . . . 1333 LEU HD13 . 18664 1 201 . 1 1 27 27 LEU HD21 H 1 0.314 0.003 9 1 . . . . 1333 LEU HD21 . 18664 1 202 . 1 1 27 27 LEU HD22 H 1 0.314 0.003 9 1 . . . . 1333 LEU HD22 . 18664 1 203 . 1 1 27 27 LEU HD23 H 1 0.314 0.003 9 1 . . . . 1333 LEU HD23 . 18664 1 204 . 1 1 27 27 LEU CA C 13 51.225 1.552 3 1 . . . . 1333 LEU CA . 18664 1 205 . 1 1 27 27 LEU CB C 13 42.635 1.387 3 1 . . . . 1333 LEU CB . 18664 1 206 . 1 1 27 27 LEU CD1 C 13 22.423 0.000 1 1 . . . . 1333 LEU CD1 . 18664 1 207 . 1 1 27 27 LEU CD2 C 13 25.263 0.000 1 1 . . . . 1333 LEU CD2 . 18664 1 208 . 1 1 27 27 LEU N N 15 125.969 0.012 24 1 . . . . 1333 LEU N . 18664 1 209 . 1 1 27 27 LEU C C 13 176.629 0.000 1 1 . . . . 1333 LEU O . 18664 1 210 . 1 1 28 28 VAL H H 1 9.537 0.006 38 1 . . . . 1334 VAL H . 18664 1 211 . 1 1 28 28 VAL HA H 1 4.196 0.007 4 1 . . . . 1334 VAL HA . 18664 1 212 . 1 1 28 28 VAL HB H 1 1.750 0.008 5 1 . . . . 1334 VAL HB . 18664 1 213 . 1 1 28 28 VAL HG11 H 1 0.428 0.002 3 1 . . . . 1334 VAL HG11 . 18664 1 214 . 1 1 28 28 VAL HG12 H 1 0.428 0.002 3 1 . . . . 1334 VAL HG12 . 18664 1 215 . 1 1 28 28 VAL HG13 H 1 0.428 0.002 3 1 . . . . 1334 VAL HG13 . 18664 1 216 . 1 1 28 28 VAL HG21 H 1 0.569 0.010 4 1 . . . . 1334 VAL HG21 . 18664 1 217 . 1 1 28 28 VAL HG22 H 1 0.569 0.010 4 1 . . . . 1334 VAL HG22 . 18664 1 218 . 1 1 28 28 VAL HG23 H 1 0.569 0.010 4 1 . . . . 1334 VAL HG23 . 18664 1 219 . 1 1 28 28 VAL CA C 13 58.929 1.484 3 1 . . . . 1334 VAL CA . 18664 1 220 . 1 1 28 28 VAL CB C 13 30.906 1.520 3 1 . . . . 1334 VAL CB . 18664 1 221 . 1 1 28 28 VAL CG1 C 13 20.610 0.000 1 1 . . . . 1334 VAL CG1 . 18664 1 222 . 1 1 28 28 VAL CG2 C 13 20.610 0.000 1 1 . . . . 1334 VAL CG2 . 18664 1 223 . 1 1 28 28 VAL N N 15 121.035 0.082 34 1 . . . . 1334 VAL N . 18664 1 224 . 1 1 28 28 VAL C C 13 175.205 0.000 1 1 . . . . 1334 VAL O . 18664 1 225 . 1 1 29 29 MET H H 1 8.513 0.002 23 1 . . . . 1335 MET H . 18664 1 226 . 1 1 29 29 MET HA H 1 4.702 0.000 1 1 . . . . 1335 MET HA . 18664 1 227 . 1 1 29 29 MET HB2 H 1 2.067 0.000 1 1 . . . . 1335 MET HB2 . 18664 1 228 . 1 1 29 29 MET HB3 H 1 2.067 0.000 1 1 . . . . 1335 MET HB3 . 18664 1 229 . 1 1 29 29 MET HG2 H 1 2.238 0.000 1 1 . . . . 1335 MET HG2 . 18664 1 230 . 1 1 29 29 MET HG3 H 1 2.238 0.000 1 1 . . . . 1335 MET HG3 . 18664 1 231 . 1 1 29 29 MET N N 15 123.844 0.042 22 1 . . . . 1335 MET N . 18664 1 232 . 1 1 31 31 ASP HA H 1 5.069 0.005 3 1 . . . . 1337 ASP HA . 18664 1 233 . 1 1 31 31 ASP HB2 H 1 2.830 0.009 3 1 . . . . 1337 ASP HB2 . 18664 1 234 . 1 1 31 31 ASP HB3 H 1 2.830 0.009 3 1 . . . . 1337 ASP HB3 . 18664 1 235 . 1 1 31 31 ASP CA C 13 53.714 1.558 3 1 . . . . 1337 ASP CA . 18664 1 236 . 1 1 31 31 ASP CB C 13 40.423 1.511 3 1 . . . . 1337 ASP CB . 18664 1 237 . 1 1 31 31 ASP C C 13 177.062 0.000 1 1 . . . . 1337 ASP O . 18664 1 238 . 1 1 32 32 LYS H H 1 9.571 0.007 27 1 . . . . 1338 LYS H . 18664 1 239 . 1 1 32 32 LYS HA H 1 3.926 0.003 4 1 . . . . 1338 LYS HA . 18664 1 240 . 1 1 32 32 LYS HB2 H 1 1.043 0.008 6 1 . . . . 1338 LYS HB2 . 18664 1 241 . 1 1 32 32 LYS HB3 H 1 1.813 0.007 3 1 . . . . 1338 LYS HB3 . 18664 1 242 . 1 1 32 32 LYS HG2 H 1 0.900 0.006 3 1 . . . . 1338 LYS HG2 . 18664 1 243 . 1 1 32 32 LYS HG3 H 1 0.900 0.006 3 1 . . . . 1338 LYS HG3 . 18664 1 244 . 1 1 32 32 LYS HD2 H 1 0.562 0.007 4 1 . . . . 1338 LYS HD2 . 18664 1 245 . 1 1 32 32 LYS HD3 H 1 0.562 0.007 4 1 . . . . 1338 LYS HD3 . 18664 1 246 . 1 1 32 32 LYS HE2 H 1 2.728 0.006 3 1 . . . . 1338 LYS HE2 . 18664 1 247 . 1 1 32 32 LYS HE3 H 1 2.728 0.006 3 1 . . . . 1338 LYS HE3 . 18664 1 248 . 1 1 32 32 LYS CA C 13 55.898 1.537 3 1 . . . . 1338 LYS CA . 18664 1 249 . 1 1 32 32 LYS CB C 13 30.820 1.461 3 1 . . . . 1338 LYS CB . 18664 1 250 . 1 1 32 32 LYS CG C 13 24.732 0.000 1 1 . . . . 1338 LYS CG . 18664 1 251 . 1 1 32 32 LYS CD C 13 27.589 0.000 1 1 . . . . 1338 LYS CD . 18664 1 252 . 1 1 32 32 LYS CE C 13 42.297 0.000 1 1 . . . . 1338 LYS CE . 18664 1 253 . 1 1 32 32 LYS N N 15 128.505 0.032 24 1 . . . . 1338 LYS N . 18664 1 254 . 1 1 32 32 LYS C C 13 176.798 0.000 1 1 . . . . 1338 LYS O . 18664 1 255 . 1 1 33 33 LYS H H 1 8.486 0.004 33 1 . . . . 1339 LYS H . 18664 1 256 . 1 1 33 33 LYS HA H 1 3.909 0.004 4 1 . . . . 1339 LYS HA . 18664 1 257 . 1 1 33 33 LYS HB2 H 1 1.613 0.006 4 1 . . . . 1339 LYS HB2 . 18664 1 258 . 1 1 33 33 LYS HB3 H 1 1.755 0.009 3 1 . . . . 1339 LYS HB3 . 18664 1 259 . 1 1 33 33 LYS HG2 H 1 1.330 0.001 4 1 . . . . 1339 LYS HG2 . 18664 1 260 . 1 1 33 33 LYS HG3 H 1 1.330 0.001 4 1 . . . . 1339 LYS HG3 . 18664 1 261 . 1 1 33 33 LYS HD2 H 1 1.629 0.000 1 1 . . . . 1339 LYS HD2 . 18664 1 262 . 1 1 33 33 LYS HD3 H 1 1.629 0.000 1 1 . . . . 1339 LYS HD3 . 18664 1 263 . 1 1 33 33 LYS HE2 H 1 2.966 0.012 2 1 . . . . 1339 LYS HE2 . 18664 1 264 . 1 1 33 33 LYS HE3 H 1 2.966 0.012 2 1 . . . . 1339 LYS HE3 . 18664 1 265 . 1 1 33 33 LYS CA C 13 56.420 1.405 4 1 . . . . 1339 LYS CA . 18664 1 266 . 1 1 33 33 LYS CB C 13 29.576 1.304 4 1 . . . . 1339 LYS CB . 18664 1 267 . 1 1 33 33 LYS CG C 13 24.222 0.000 1 1 . . . . 1339 LYS CG . 18664 1 268 . 1 1 33 33 LYS CD C 13 29.039 0.000 1 1 . . . . 1339 LYS CD . 18664 1 269 . 1 1 33 33 LYS CE C 13 42.096 0.000 1 1 . . . . 1339 LYS CE . 18664 1 270 . 1 1 33 33 LYS N N 15 129.365 0.022 30 1 . . . . 1339 LYS N . 18664 1 271 . 1 1 33 33 LYS C C 13 176.857 0.000 1 1 . . . . 1339 LYS O . 18664 1 272 . 1 1 34 34 ASP H H 1 8.743 0.007 33 1 . . . . 1340 ASP H . 18664 1 273 . 1 1 34 34 ASP HA H 1 4.156 0.004 4 1 . . . . 1340 ASP HA . 18664 1 274 . 1 1 34 34 ASP HB2 H 1 2.790 0.012 4 1 . . . . 1340 ASP HB2 . 18664 1 275 . 1 1 34 34 ASP HB3 H 1 2.967 0.002 4 1 . . . . 1340 ASP HB3 . 18664 1 276 . 1 1 34 34 ASP CA C 13 54.224 1.522 3 1 . . . . 1340 ASP CA . 18664 1 277 . 1 1 34 34 ASP CB C 13 36.995 1.302 4 1 . . . . 1340 ASP CB . 18664 1 278 . 1 1 34 34 ASP N N 15 119.553 0.019 31 1 . . . . 1340 ASP N . 18664 1 279 . 1 1 34 34 ASP C C 13 174.097 0.000 1 1 . . . . 1340 ASP O . 18664 1 280 . 1 1 35 35 CYS H H 1 8.108 0.005 32 1 . . . . 1341 CYS H . 18664 1 281 . 1 1 35 35 CYS HA H 1 4.966 0.001 2 1 . . . . 1341 CYS HA . 18664 1 282 . 1 1 35 35 CYS HB2 H 1 2.549 0.010 2 1 . . . . 1341 CYS HB2 . 18664 1 283 . 1 1 35 35 CYS HB3 H 1 3.441 0.003 3 1 . . . . 1341 CYS HB3 . 18664 1 284 . 1 1 35 35 CYS CA C 13 53.496 0.000 1 1 . . . . 1341 CYS CA . 18664 1 285 . 1 1 35 35 CYS CB C 13 29.730 0.000 1 1 . . . . 1341 CYS CB . 18664 1 286 . 1 1 35 35 CYS N N 15 124.854 0.029 29 1 . . . . 1341 CYS N . 18664 1 287 . 1 1 36 36 PRO HA H 1 4.684 0.015 4 1 . . . . 1342 PRO HA . 18664 1 288 . 1 1 36 36 PRO HB2 H 1 2.057 0.000 1 1 . . . . 1342 PRO HB2 . 18664 1 289 . 1 1 36 36 PRO CA C 13 59.448 0.000 1 1 . . . . 1342 PRO CA . 18664 1 290 . 1 1 37 37 LYS H H 1 8.511 0.002 14 1 . . . . 1343 LYS H . 18664 1 291 . 1 1 37 37 LYS HA H 1 3.922 0.002 3 1 . . . . 1343 LYS HA . 18664 1 292 . 1 1 37 37 LYS HB2 H 1 1.168 0.008 2 1 . . . . 1343 LYS HB2 . 18664 1 293 . 1 1 37 37 LYS HB3 H 1 2.310 0.010 4 1 . . . . 1343 LYS HB3 . 18664 1 294 . 1 1 37 37 LYS HD2 H 1 1.035 0.000 1 1 . . . . 1343 LYS HD2 . 18664 1 295 . 1 1 37 37 LYS HD3 H 1 1.035 0.000 1 1 . . . . 1343 LYS HD3 . 18664 1 296 . 1 1 37 37 LYS CA C 13 54.079 1.706 2 1 . . . . 1343 LYS CA . 18664 1 297 . 1 1 37 37 LYS CB C 13 30.489 1.562 2 1 . . . . 1343 LYS CB . 18664 1 298 . 1 1 37 37 LYS CG C 13 24.678 0.000 1 1 . . . . 1343 LYS CG . 18664 1 299 . 1 1 37 37 LYS CD C 13 26.548 0.000 1 1 . . . . 1343 LYS CD . 18664 1 300 . 1 1 37 37 LYS N N 15 121.879 0.071 14 1 . . . . 1343 LYS N . 18664 1 301 . 1 1 37 37 LYS C C 13 174.436 0.000 1 1 . . . . 1343 LYS O . 18664 1 302 . 1 1 38 38 ALA H H 1 8.651 0.008 22 1 . . . . 1344 ALA H . 18664 1 303 . 1 1 38 38 ALA HA H 1 5.358 0.004 6 1 . . . . 1344 ALA HA . 18664 1 304 . 1 1 38 38 ALA HB1 H 1 1.081 0.004 7 1 . . . . 1344 ALA HB1 . 18664 1 305 . 1 1 38 38 ALA HB2 H 1 1.081 0.004 7 1 . . . . 1344 ALA HB2 . 18664 1 306 . 1 1 38 38 ALA HB3 H 1 1.081 0.004 7 1 . . . . 1344 ALA HB3 . 18664 1 307 . 1 1 38 38 ALA CA C 13 48.182 1.354 4 1 . . . . 1344 ALA CA . 18664 1 308 . 1 1 38 38 ALA CB C 13 21.762 1.336 4 1 . . . . 1344 ALA CB . 18664 1 309 . 1 1 38 38 ALA N N 15 125.036 0.058 22 1 . . . . 1344 ALA N . 18664 1 310 . 1 1 38 38 ALA C C 13 175.509 0.000 1 1 . . . . 1344 ALA O . 18664 1 311 . 1 1 39 39 TYR H H 1 8.806 0.006 30 1 . . . . 1345 TYR H . 18664 1 312 . 1 1 39 39 TYR HA H 1 5.722 0.003 8 1 . . . . 1345 TYR HA . 18664 1 313 . 1 1 39 39 TYR HB2 H 1 2.500 0.006 5 1 . . . . 1345 TYR HB2 . 18664 1 314 . 1 1 39 39 TYR HB3 H 1 3.034 0.008 6 1 . . . . 1345 TYR HB3 . 18664 1 315 . 1 1 39 39 TYR HD1 H 1 7.163 0.008 5 1 . . . . 1345 TYR HD1 . 18664 1 316 . 1 1 39 39 TYR HD2 H 1 7.163 0.008 5 1 . . . . 1345 TYR HD2 . 18664 1 317 . 1 1 39 39 TYR CA C 13 53.912 0.019 2 1 . . . . 1345 TYR CA . 18664 1 318 . 1 1 39 39 TYR CB C 13 42.750 1.452 3 1 . . . . 1345 TYR CB . 18664 1 319 . 1 1 39 39 TYR N N 15 113.436 0.017 28 1 . . . . 1345 TYR N . 18664 1 320 . 1 1 39 39 TYR C C 13 176.698 0.000 1 1 . . . . 1345 TYR O . 18664 1 321 . 1 1 40 40 HIS H H 1 9.017 0.007 34 1 . . . . 1346 HIS H . 18664 1 322 . 1 1 40 40 HIS HA H 1 4.865 0.005 7 1 . . . . 1346 HIS HA . 18664 1 323 . 1 1 40 40 HIS HB2 H 1 3.649 0.008 6 1 . . . . 1346 HIS HB2 . 18664 1 324 . 1 1 40 40 HIS HB3 H 1 3.649 0.008 6 1 . . . . 1346 HIS HB3 . 18664 1 325 . 1 1 40 40 HIS HD2 H 1 7.376 0.011 3 1 . . . . 1346 HIS HD2 . 18664 1 326 . 1 1 40 40 HIS CA C 13 55.726 1.614 3 1 . . . . 1346 HIS CA . 18664 1 327 . 1 1 40 40 HIS CB C 13 28.911 1.310 4 1 . . . . 1346 HIS CB . 18664 1 328 . 1 1 40 40 HIS N N 15 120.227 0.025 30 1 . . . . 1346 HIS N . 18664 1 329 . 1 1 40 40 HIS C C 13 177.285 0.000 1 1 . . . . 1346 HIS O . 18664 1 330 . 1 1 41 41 LEU H H 1 9.184 0.004 29 1 . . . . 1347 LEU H . 18664 1 331 . 1 1 41 41 LEU HA H 1 3.786 0.005 5 1 . . . . 1347 LEU HA . 18664 1 332 . 1 1 41 41 LEU HB2 H 1 1.508 0.000 1 1 . . . . 1347 LEU HB2 . 18664 1 333 . 1 1 41 41 LEU HB3 H 1 1.508 0.000 1 1 . . . . 1347 LEU HB3 . 18664 1 334 . 1 1 41 41 LEU HG H 1 1.547 0.010 2 1 . . . . 1347 LEU HG . 18664 1 335 . 1 1 41 41 LEU HD11 H 1 0.570 0.032 3 1 . . . . 1347 LEU HD11 . 18664 1 336 . 1 1 41 41 LEU HD12 H 1 0.570 0.032 3 1 . . . . 1347 LEU HD12 . 18664 1 337 . 1 1 41 41 LEU HD13 H 1 0.570 0.032 3 1 . . . . 1347 LEU HD13 . 18664 1 338 . 1 1 41 41 LEU HD21 H 1 0.570 0.032 3 1 . . . . 1347 LEU HD21 . 18664 1 339 . 1 1 41 41 LEU HD22 H 1 0.570 0.032 3 1 . . . . 1347 LEU HD22 . 18664 1 340 . 1 1 41 41 LEU HD23 H 1 0.570 0.032 3 1 . . . . 1347 LEU HD23 . 18664 1 341 . 1 1 41 41 LEU CA C 13 56.843 1.562 3 1 . . . . 1347 LEU CA . 18664 1 342 . 1 1 41 41 LEU CB C 13 38.584 1.504 3 1 . . . . 1347 LEU CB . 18664 1 343 . 1 1 41 41 LEU N N 15 124.553 0.024 25 1 . . . . 1347 LEU N . 18664 1 344 . 1 1 41 41 LEU C C 13 180.143 0.000 1 1 . . . . 1347 LEU O . 18664 1 345 . 1 1 42 42 LEU H H 1 8.570 0.007 31 1 . . . . 1348 LEU H . 18664 1 346 . 1 1 42 42 LEU HA H 1 4.211 0.001 4 1 . . . . 1348 LEU HA . 18664 1 347 . 1 1 42 42 LEU HB2 H 1 1.669 0.005 4 1 . . . . 1348 LEU HB2 . 18664 1 348 . 1 1 42 42 LEU HB3 H 1 1.669 0.005 4 1 . . . . 1348 LEU HB3 . 18664 1 349 . 1 1 42 42 LEU HD11 H 1 0.897 0.004 5 1 . . . . 1348 LEU HD11 . 18664 1 350 . 1 1 42 42 LEU HD12 H 1 0.897 0.004 5 1 . . . . 1348 LEU HD12 . 18664 1 351 . 1 1 42 42 LEU HD13 H 1 0.897 0.004 5 1 . . . . 1348 LEU HD13 . 18664 1 352 . 1 1 42 42 LEU HD21 H 1 0.897 0.004 5 1 . . . . 1348 LEU HD21 . 18664 1 353 . 1 1 42 42 LEU HD22 H 1 0.897 0.004 5 1 . . . . 1348 LEU HD22 . 18664 1 354 . 1 1 42 42 LEU HD23 H 1 0.897 0.004 5 1 . . . . 1348 LEU HD23 . 18664 1 355 . 1 1 42 42 LEU CA C 13 55.735 1.377 4 1 . . . . 1348 LEU CA . 18664 1 356 . 1 1 42 42 LEU CB C 13 39.537 1.383 4 1 . . . . 1348 LEU CB . 18664 1 357 . 1 1 42 42 LEU CG C 13 27.184 0.000 1 1 . . . . 1348 LEU CG . 18664 1 358 . 1 1 42 42 LEU CD1 C 13 24.102 0.000 1 1 . . . . 1348 LEU CD1 . 18664 1 359 . 1 1 42 42 LEU CD2 C 13 24.102 0.000 1 1 . . . . 1348 LEU CD2 . 18664 1 360 . 1 1 42 42 LEU N N 15 116.281 0.018 26 1 . . . . 1348 LEU N . 18664 1 361 . 1 1 42 42 LEU C C 13 180.779 0.000 1 1 . . . . 1348 LEU O . 18664 1 362 . 1 1 43 43 CYS H H 1 7.011 0.002 38 1 . . . . 1349 CYS H . 18664 1 363 . 1 1 43 43 CYS HA H 1 4.174 0.009 4 1 . . . . 1349 CYS HA . 18664 1 364 . 1 1 43 43 CYS HB2 H 1 3.048 0.010 7 1 . . . . 1349 CYS HB2 . 18664 1 365 . 1 1 43 43 CYS HB3 H 1 3.258 0.012 8 1 . . . . 1349 CYS HB3 . 18664 1 366 . 1 1 43 43 CYS CA C 13 61.304 1.525 3 1 . . . . 1349 CYS CA . 18664 1 367 . 1 1 43 43 CYS CB C 13 27.016 1.507 3 1 . . . . 1349 CYS CB . 18664 1 368 . 1 1 43 43 CYS N N 15 118.262 0.044 33 1 . . . . 1349 CYS N . 18664 1 369 . 1 1 43 43 CYS C C 13 175.687 0.000 1 1 . . . . 1349 CYS O . 18664 1 370 . 1 1 44 44 LEU H H 1 7.331 0.010 28 1 . . . . 1350 LEU H . 18664 1 371 . 1 1 44 44 LEU HA H 1 4.378 0.004 3 1 . . . . 1350 LEU HA . 18664 1 372 . 1 1 44 44 LEU HB2 H 1 1.586 0.000 1 1 . . . . 1350 LEU HB2 . 18664 1 373 . 1 1 44 44 LEU HB3 H 1 1.813 0.000 1 1 . . . . 1350 LEU HB3 . 18664 1 374 . 1 1 44 44 LEU HG H 1 1.757 0.000 1 1 . . . . 1350 LEU HG . 18664 1 375 . 1 1 44 44 LEU HD11 H 1 0.514 0.005 4 1 . . . . 1350 LEU HD11 . 18664 1 376 . 1 1 44 44 LEU HD12 H 1 0.514 0.005 4 1 . . . . 1350 LEU HD12 . 18664 1 377 . 1 1 44 44 LEU HD13 H 1 0.514 0.005 4 1 . . . . 1350 LEU HD13 . 18664 1 378 . 1 1 44 44 LEU HD21 H 1 0.653 0.007 4 1 . . . . 1350 LEU HD21 . 18664 1 379 . 1 1 44 44 LEU HD22 H 1 0.653 0.007 4 1 . . . . 1350 LEU HD22 . 18664 1 380 . 1 1 44 44 LEU HD23 H 1 0.653 0.007 4 1 . . . . 1350 LEU HD23 . 18664 1 381 . 1 1 44 44 LEU CA C 13 52.011 1.580 3 1 . . . . 1350 LEU CA . 18664 1 382 . 1 1 44 44 LEU CB C 13 41.513 1.470 3 1 . . . . 1350 LEU CB . 18664 1 383 . 1 1 44 44 LEU CD1 C 13 21.851 0.000 1 1 . . . . 1350 LEU CD1 . 18664 1 384 . 1 1 44 44 LEU CD2 C 13 26.506 0.000 1 1 . . . . 1350 LEU CD2 . 18664 1 385 . 1 1 44 44 LEU N N 15 118.200 0.123 25 1 . . . . 1350 LEU N . 18664 1 386 . 1 1 44 44 LEU C C 13 176.047 0.000 1 1 . . . . 1350 LEU O . 18664 1 387 . 1 1 45 45 ASN H H 1 7.994 0.009 31 1 . . . . 1351 ASN H . 18664 1 388 . 1 1 45 45 ASN HA H 1 4.348 0.005 6 1 . . . . 1351 ASN HA . 18664 1 389 . 1 1 45 45 ASN HB2 H 1 2.813 0.002 7 1 . . . . 1351 ASN HB2 . 18664 1 390 . 1 1 45 45 ASN HB3 H 1 3.092 0.003 5 1 . . . . 1351 ASN HB3 . 18664 1 391 . 1 1 45 45 ASN HD21 H 1 7.562 0.000 3 1 . . . . 1351 ASN HD21 . 18664 1 392 . 1 1 45 45 ASN HD22 H 1 6.817 0.000 3 1 . . . . 1351 ASN HD22 . 18664 1 393 . 1 1 45 45 ASN CA C 13 52.227 1.431 3 1 . . . . 1351 ASN CA . 18664 1 394 . 1 1 45 45 ASN CB C 13 34.965 1.318 4 1 . . . . 1351 ASN CB . 18664 1 395 . 1 1 45 45 ASN N N 15 114.708 0.066 27 1 . . . . 1351 ASN N . 18664 1 396 . 1 1 45 45 ASN ND2 N 15 112.755 0.024 6 1 . . . . 1351 ASN ND2 . 18664 1 397 . 1 1 45 45 ASN C C 13 173.980 0.000 1 1 . . . . 1351 ASN O . 18664 1 398 . 1 1 46 46 LEU H H 1 7.621 0.009 26 1 . . . . 1352 LEU H . 18664 1 399 . 1 1 46 46 LEU HA H 1 4.726 0.009 5 1 . . . . 1352 LEU HA . 18664 1 400 . 1 1 46 46 LEU HB2 H 1 1.459 0.005 3 1 . . . . 1352 LEU HB2 . 18664 1 401 . 1 1 46 46 LEU HB3 H 1 1.459 0.005 3 1 . . . . 1352 LEU HB3 . 18664 1 402 . 1 1 46 46 LEU HG H 1 1.486 0.004 2 1 . . . . 1352 LEU HG . 18664 1 403 . 1 1 46 46 LEU HD11 H 1 0.646 0.004 3 1 . . . . 1352 LEU HD11 . 18664 1 404 . 1 1 46 46 LEU HD12 H 1 0.646 0.004 3 1 . . . . 1352 LEU HD12 . 18664 1 405 . 1 1 46 46 LEU HD13 H 1 0.646 0.004 3 1 . . . . 1352 LEU HD13 . 18664 1 406 . 1 1 46 46 LEU HD21 H 1 0.892 0.003 4 1 . . . . 1352 LEU HD21 . 18664 1 407 . 1 1 46 46 LEU HD22 H 1 0.892 0.003 4 1 . . . . 1352 LEU HD22 . 18664 1 408 . 1 1 46 46 LEU HD23 H 1 0.892 0.003 4 1 . . . . 1352 LEU HD23 . 18664 1 409 . 1 1 46 46 LEU CA C 13 51.219 1.375 4 1 . . . . 1352 LEU CA . 18664 1 410 . 1 1 46 46 LEU CB C 13 42.188 1.297 4 1 . . . . 1352 LEU CB . 18664 1 411 . 1 1 46 46 LEU CD1 C 13 22.292 0.000 1 1 . . . . 1352 LEU CD1 . 18664 1 412 . 1 1 46 46 LEU CD2 C 13 25.233 0.000 1 1 . . . . 1352 LEU CD2 . 18664 1 413 . 1 1 46 46 LEU N N 15 117.201 0.060 23 1 . . . . 1352 LEU N . 18664 1 414 . 1 1 46 46 LEU C C 13 177.150 0.000 1 1 . . . . 1352 LEU O . 18664 1 415 . 1 1 47 47 THR H H 1 8.538 0.003 28 1 . . . . 1353 THR H . 18664 1 416 . 1 1 47 47 THR HG21 H 1 1.153 0.003 3 1 . . . . 1353 THR HG21 . 18664 1 417 . 1 1 47 47 THR HG22 H 1 1.153 0.003 3 1 . . . . 1353 THR HG22 . 18664 1 418 . 1 1 47 47 THR HG23 H 1 1.153 0.003 3 1 . . . . 1353 THR HG23 . 18664 1 419 . 1 1 47 47 THR CA C 13 59.892 1.398 4 1 . . . . 1353 THR CA . 18664 1 420 . 1 1 47 47 THR CB C 13 67.117 1.422 4 1 . . . . 1353 THR CB . 18664 1 421 . 1 1 47 47 THR CG2 C 13 21.804 0.000 1 1 . . . . 1353 THR CG2 . 18664 1 422 . 1 1 47 47 THR N N 15 110.323 0.038 27 1 . . . . 1353 THR N . 18664 1 423 . 1 1 48 48 GLN H H 1 7.519 0.003 22 1 . . . . 1354 GLN H . 18664 1 424 . 1 1 48 48 GLN HB2 H 1 1.837 0.005 2 1 . . . . 1354 GLN HB2 . 18664 1 425 . 1 1 48 48 GLN HB3 H 1 2.077 0.004 2 1 . . . . 1354 GLN HB3 . 18664 1 426 . 1 1 48 48 GLN HG2 H 1 2.241 0.001 2 1 . . . . 1354 GLN HG2 . 18664 1 427 . 1 1 48 48 GLN HG3 H 1 2.241 0.001 2 1 . . . . 1354 GLN HG3 . 18664 1 428 . 1 1 48 48 GLN CA C 13 49.789 0.000 1 1 . . . . 1354 GLN CA . 18664 1 429 . 1 1 48 48 GLN CB C 13 26.891 0.000 1 1 . . . . 1354 GLN CB . 18664 1 430 . 1 1 48 48 GLN N N 15 119.089 0.023 21 1 . . . . 1354 GLN N . 18664 1 431 . 1 1 50 50 PRO HA H 1 4.188 0.001 3 1 . . . . 1356 PRO HA . 18664 1 432 . 1 1 50 50 PRO HB2 H 1 1.652 0.002 3 1 . . . . 1356 PRO HB2 . 18664 1 433 . 1 1 50 50 PRO HB3 H 1 1.963 0.010 3 1 . . . . 1356 PRO HB3 . 18664 1 434 . 1 1 50 50 PRO HG2 H 1 0.943 0.014 2 1 . . . . 1356 PRO HG2 . 18664 1 435 . 1 1 50 50 PRO HG3 H 1 0.943 0.014 2 1 . . . . 1356 PRO HG3 . 18664 1 436 . 1 1 50 50 PRO HD2 H 1 3.163 0.000 1 1 . . . . 1356 PRO HD2 . 18664 1 437 . 1 1 50 50 PRO HD3 H 1 3.163 0.000 1 1 . . . . 1356 PRO HD3 . 18664 1 438 . 1 1 50 50 PRO CA C 13 60.696 1.592 3 1 . . . . 1356 PRO CA . 18664 1 439 . 1 1 50 50 PRO CB C 13 30.245 1.464 3 1 . . . . 1356 PRO CB . 18664 1 440 . 1 1 50 50 PRO CG C 13 26.349 0.000 1 1 . . . . 1356 PRO CG . 18664 1 441 . 1 1 50 50 PRO CD C 13 50.097 0.000 1 1 . . . . 1356 PRO CD . 18664 1 442 . 1 1 50 50 PRO C C 13 175.774 0.000 1 1 . . . . 1356 PRO O . 18664 1 443 . 1 1 51 51 TYR H H 1 8.329 0.002 28 1 . . . . 1357 TYR H . 18664 1 444 . 1 1 51 51 TYR HA H 1 4.596 0.005 4 1 . . . . 1357 TYR HA . 18664 1 445 . 1 1 51 51 TYR HB2 H 1 2.965 0.000 4 1 . . . . 1357 TYR HB2 . 18664 1 446 . 1 1 51 51 TYR HB3 H 1 2.965 0.000 4 1 . . . . 1357 TYR HB3 . 18664 1 447 . 1 1 51 51 TYR HD1 H 1 7.127 0.001 2 1 . . . . 1357 TYR HD1 . 18664 1 448 . 1 1 51 51 TYR HD2 H 1 7.127 0.001 2 1 . . . . 1357 TYR HD2 . 18664 1 449 . 1 1 51 51 TYR HE1 H 1 6.796 0.000 1 1 . . . . 1357 TYR HE1 . 18664 1 450 . 1 1 51 51 TYR HE2 H 1 6.796 0.000 1 1 . . . . 1357 TYR HE2 . 18664 1 451 . 1 1 51 51 TYR CA C 13 55.574 1.501 5 1 . . . . 1357 TYR CA . 18664 1 452 . 1 1 51 51 TYR CB C 13 36.987 1.326 4 1 . . . . 1357 TYR CB . 18664 1 453 . 1 1 51 51 TYR N N 15 122.022 0.043 27 1 . . . . 1357 TYR N . 18664 1 454 . 1 1 51 51 TYR C C 13 176.122 0.000 1 1 . . . . 1357 TYR O . 18664 1 455 . 1 1 52 52 GLY H H 1 8.164 0.002 19 1 . . . . 1358 GLY H . 18664 1 456 . 1 1 52 52 GLY HA2 H 1 3.655 0.002 4 1 . . . . 1358 GLY HA2 . 18664 1 457 . 1 1 52 52 GLY HA3 H 1 3.885 0.002 4 1 . . . . 1358 GLY HA3 . 18664 1 458 . 1 1 52 52 GLY CA C 13 42.196 1.309 4 1 . . . . 1358 GLY CA . 18664 1 459 . 1 1 52 52 GLY N N 15 112.923 0.048 18 1 . . . . 1358 GLY N . 18664 1 460 . 1 1 52 52 GLY C C 13 173.098 0.000 1 1 . . . . 1358 GLY O . 18664 1 461 . 1 1 53 53 LYS H H 1 8.209 0.003 17 1 . . . . 1359 LYS H . 18664 1 462 . 1 1 53 53 LYS HA H 1 4.345 0.002 4 1 . . . . 1359 LYS HA . 18664 1 463 . 1 1 53 53 LYS HB2 H 1 1.757 0.001 2 1 . . . . 1359 LYS HB2 . 18664 1 464 . 1 1 53 53 LYS HB3 H 1 1.757 0.001 2 1 . . . . 1359 LYS HB3 . 18664 1 465 . 1 1 53 53 LYS HG2 H 1 1.310 0.005 2 1 . . . . 1359 LYS HG2 . 18664 1 466 . 1 1 53 53 LYS HG3 H 1 1.490 0.002 2 1 . . . . 1359 LYS HG3 . 18664 1 467 . 1 1 53 53 LYS HD2 H 1 1.666 0.000 1 1 . . . . 1359 LYS HD2 . 18664 1 468 . 1 1 53 53 LYS HD3 H 1 1.666 0.000 1 1 . . . . 1359 LYS HD3 . 18664 1 469 . 1 1 53 53 LYS HE2 H 1 2.928 0.000 1 1 . . . . 1359 LYS HE2 . 18664 1 470 . 1 1 53 53 LYS HE3 H 1 2.928 0.000 1 1 . . . . 1359 LYS HE3 . 18664 1 471 . 1 1 53 53 LYS CA C 13 54.573 1.573 3 1 . . . . 1359 LYS CA . 18664 1 472 . 1 1 53 53 LYS CB C 13 29.958 1.401 3 1 . . . . 1359 LYS CB . 18664 1 473 . 1 1 53 53 LYS CG C 13 24.763 0.000 1 1 . . . . 1359 LYS CG . 18664 1 474 . 1 1 53 53 LYS CD C 13 28.869 0.000 1 1 . . . . 1359 LYS CD . 18664 1 475 . 1 1 53 53 LYS CE C 13 42.014 0.000 1 1 . . . . 1359 LYS CE . 18664 1 476 . 1 1 53 53 LYS N N 15 121.050 0.025 17 1 . . . . 1359 LYS N . 18664 1 477 . 1 1 53 53 LYS C C 13 176.654 0.000 1 1 . . . . 1359 LYS O . 18664 1 478 . 1 1 54 54 TRP H H 1 9.991 0.005 21 1 . . . . 1360 TRP H . 18664 1 479 . 1 1 54 54 TRP HA H 1 4.670 0.006 3 1 . . . . 1360 TRP HA . 18664 1 480 . 1 1 54 54 TRP HB2 H 1 2.867 0.014 4 1 . . . . 1360 TRP HB2 . 18664 1 481 . 1 1 54 54 TRP HB3 H 1 3.324 0.005 4 1 . . . . 1360 TRP HB3 . 18664 1 482 . 1 1 54 54 TRP CA C 13 56.982 1.700 2 1 . . . . 1360 TRP CA . 18664 1 483 . 1 1 54 54 TRP CB C 13 30.411 0.000 1 1 . . . . 1360 TRP CB . 18664 1 484 . 1 1 54 54 TRP N N 15 130.456 0.053 19 1 . . . . 1360 TRP N . 18664 1 485 . 1 1 54 54 TRP C C 13 173.268 0.000 1 1 . . . . 1360 TRP O . 18664 1 486 . 1 1 55 55 GLU H H 1 7.489 0.008 18 1 . . . . 1361 GLU H . 18664 1 487 . 1 1 55 55 GLU HA H 1 4.647 0.003 4 1 . . . . 1361 GLU HA . 18664 1 488 . 1 1 55 55 GLU HB2 H 1 1.646 0.013 3 1 . . . . 1361 GLU HB2 . 18664 1 489 . 1 1 55 55 GLU HB3 H 1 1.646 0.013 3 1 . . . . 1361 GLU HB3 . 18664 1 490 . 1 1 55 55 GLU HG2 H 1 1.731 0.000 1 1 . . . . 1361 GLU HG2 . 18664 1 491 . 1 1 55 55 GLU HG3 H 1 2.168 0.012 3 1 . . . . 1361 GLU HG3 . 18664 1 492 . 1 1 55 55 GLU CA C 13 52.142 1.702 2 1 . . . . 1361 GLU CA . 18664 1 493 . 1 1 55 55 GLU CB C 13 29.106 1.414 2 1 . . . . 1361 GLU CB . 18664 1 494 . 1 1 55 55 GLU CG C 13 36.520 0.000 1 1 . . . . 1361 GLU CG . 18664 1 495 . 1 1 55 55 GLU N N 15 125.433 0.039 17 1 . . . . 1361 GLU N . 18664 1 496 . 1 1 55 55 GLU C C 13 175.023 0.000 1 1 . . . . 1361 GLU O . 18664 1 497 . 1 1 56 56 CYS H H 1 9.382 0.004 23 1 . . . . 1362 CYS H . 18664 1 498 . 1 1 56 56 CYS CA C 13 55.137 0.000 1 1 . . . . 1362 CYS CA . 18664 1 499 . 1 1 56 56 CYS CB C 13 27.468 0.000 1 1 . . . . 1362 CYS CB . 18664 1 500 . 1 1 56 56 CYS N N 15 129.324 0.016 20 1 . . . . 1362 CYS N . 18664 1 501 . 1 1 58 58 TRP H H 1 8.452 0.001 5 1 . . . . 1364 TRP H . 18664 1 502 . 1 1 58 58 TRP HA H 1 5.124 0.003 2 1 . . . . 1364 TRP HA . 18664 1 503 . 1 1 58 58 TRP HB2 H 1 2.360 0.008 3 1 . . . . 1364 TRP HB2 . 18664 1 504 . 1 1 58 58 TRP HB3 H 1 3.104 0.008 2 1 . . . . 1364 TRP HB3 . 18664 1 505 . 1 1 58 58 TRP CA C 13 56.720 0.000 1 1 . . . . 1364 TRP CA . 18664 1 506 . 1 1 58 58 TRP CB C 13 31.600 0.000 1 1 . . . . 1364 TRP CB . 18664 1 507 . 1 1 58 58 TRP N N 15 122.186 0.022 4 1 . . . . 1364 TRP N . 18664 1 508 . 1 1 58 58 TRP C C 13 178.269 0.000 1 1 . . . . 1364 TRP O . 18664 1 509 . 1 1 59 59 HIS H H 1 6.864 0.004 20 1 . . . . 1365 HIS H . 18664 1 510 . 1 1 59 59 HIS HA H 1 4.372 0.017 4 1 . . . . 1365 HIS HA . 18664 1 511 . 1 1 59 59 HIS HB2 H 1 3.081 0.005 4 1 . . . . 1365 HIS HB2 . 18664 1 512 . 1 1 59 59 HIS HB3 H 1 3.493 0.010 4 1 . . . . 1365 HIS HB3 . 18664 1 513 . 1 1 59 59 HIS CA C 13 54.290 1.579 3 1 . . . . 1365 HIS CA . 18664 1 514 . 1 1 59 59 HIS CB C 13 26.032 1.401 3 1 . . . . 1365 HIS CB . 18664 1 515 . 1 1 59 59 HIS N N 15 108.933 0.062 17 1 . . . . 1365 HIS N . 18664 1 516 . 1 1 59 59 HIS C C 13 174.601 0.000 1 1 . . . . 1365 HIS O . 18664 1 517 . 1 1 60 60 GLN H H 1 7.483 0.004 23 1 . . . . 1366 GLN H . 18664 1 518 . 1 1 60 60 GLN HA H 1 4.541 0.000 1 1 . . . . 1366 GLN HA . 18664 1 519 . 1 1 60 60 GLN HB2 H 1 1.913 0.002 2 1 . . . . 1366 GLN HB2 . 18664 1 520 . 1 1 60 60 GLN HB3 H 1 2.139 0.000 1 1 . . . . 1366 GLN HB3 . 18664 1 521 . 1 1 60 60 GLN HG2 H 1 2.570 0.000 1 1 . . . . 1366 GLN HG2 . 18664 1 522 . 1 1 60 60 GLN HG3 H 1 2.570 0.000 1 1 . . . . 1366 GLN HG3 . 18664 1 523 . 1 1 60 60 GLN CA C 13 51.377 0.000 1 1 . . . . 1366 GLN CA . 18664 1 524 . 1 1 60 60 GLN CB C 13 28.745 0.000 1 1 . . . . 1366 GLN CB . 18664 1 525 . 1 1 60 60 GLN N N 15 121.731 0.082 22 1 . . . . 1366 GLN N . 18664 1 526 . 1 1 61 61 CYS HA H 1 3.804 0.009 4 1 . . . . 1367 CYS HA . 18664 1 527 . 1 1 61 61 CYS HB2 H 1 2.663 0.000 1 1 . . . . 1367 CYS HB2 . 18664 1 528 . 1 1 61 61 CYS HB3 H 1 3.420 0.004 3 1 . . . . 1367 CYS HB3 . 18664 1 529 . 1 1 61 61 CYS CA C 13 57.924 1.588 2 1 . . . . 1367 CYS CA . 18664 1 530 . 1 1 61 61 CYS CB C 13 29.227 1.488 2 1 . . . . 1367 CYS CB . 18664 1 531 . 1 1 61 61 CYS C C 13 175.600 0.000 1 1 . . . . 1367 CYS O . 18664 1 532 . 1 1 62 62 ASP H H 1 8.605 0.039 14 1 . . . . 1368 ASP H . 18664 1 533 . 1 1 62 62 ASP HA H 1 4.367 0.010 2 1 . . . . 1368 ASP HA . 18664 1 534 . 1 1 62 62 ASP HB2 H 1 2.390 0.025 4 1 . . . . 1368 ASP HB2 . 18664 1 535 . 1 1 62 62 ASP HB3 H 1 2.642 0.006 4 1 . . . . 1368 ASP HB3 . 18664 1 536 . 1 1 62 62 ASP CA C 13 57.367 0.000 1 1 . . . . 1368 ASP CA . 18664 1 537 . 1 1 62 62 ASP CB C 13 42.160 0.000 1 1 . . . . 1368 ASP CB . 18664 1 538 . 1 1 62 62 ASP N N 15 129.026 0.111 13 1 . . . . 1368 ASP N . 18664 1 539 . 1 1 62 62 ASP C C 13 177.197 0.000 1 1 . . . . 1368 ASP O . 18664 1 540 . 1 1 63 63 GLU H H 1 9.171 0.011 20 1 . . . . 1369 GLU H . 18664 1 541 . 1 1 63 63 GLU HA H 1 4.347 0.006 4 1 . . . . 1369 GLU HA . 18664 1 542 . 1 1 63 63 GLU HB2 H 1 1.129 0.022 3 1 . . . . 1369 GLU HB2 . 18664 1 543 . 1 1 63 63 GLU HB3 H 1 1.462 0.004 3 1 . . . . 1369 GLU HB3 . 18664 1 544 . 1 1 63 63 GLU HG2 H 1 2.032 0.000 1 1 . . . . 1369 GLU HG2 . 18664 1 545 . 1 1 63 63 GLU HG3 H 1 2.032 0.000 1 1 . . . . 1369 GLU HG3 . 18664 1 546 . 1 1 63 63 GLU CA C 13 54.239 1.418 4 1 . . . . 1369 GLU CA . 18664 1 547 . 1 1 63 63 GLU CB C 13 28.726 1.559 3 1 . . . . 1369 GLU CB . 18664 1 548 . 1 1 63 63 GLU CG C 13 35.417 0.000 1 1 . . . . 1369 GLU CG . 18664 1 549 . 1 1 63 63 GLU N N 15 118.424 0.073 18 1 . . . . 1369 GLU N . 18664 1 550 . 1 1 63 63 GLU C C 13 176.042 0.000 1 1 . . . . 1369 GLU O . 18664 1 551 . 1 1 64 64 CYS H H 1 7.486 0.004 29 1 . . . . 1370 CYS H . 18664 1 552 . 1 1 64 64 CYS HA H 1 4.969 0.002 3 1 . . . . 1370 CYS HA . 18664 1 553 . 1 1 64 64 CYS HB2 H 1 2.977 0.001 3 1 . . . . 1370 CYS HB2 . 18664 1 554 . 1 1 64 64 CYS HB3 H 1 3.408 0.002 3 1 . . . . 1370 CYS HB3 . 18664 1 555 . 1 1 64 64 CYS CA C 13 55.291 0.000 1 1 . . . . 1370 CYS CA . 18664 1 556 . 1 1 64 64 CYS CB C 13 28.812 0.000 1 1 . . . . 1370 CYS CB . 18664 1 557 . 1 1 64 64 CYS N N 15 117.290 0.038 26 1 . . . . 1370 CYS N . 18664 1 558 . 1 1 65 65 SER H H 1 8.195 0.004 11 1 . . . . 1371 SER H . 18664 1 559 . 1 1 65 65 SER HA H 1 4.429 0.003 3 1 . . . . 1371 SER HA . 18664 1 560 . 1 1 65 65 SER HB2 H 1 3.986 0.000 1 1 . . . . 1371 SER HB2 . 18664 1 561 . 1 1 65 65 SER HB3 H 1 4.112 0.002 2 1 . . . . 1371 SER HB3 . 18664 1 562 . 1 1 65 65 SER CA C 13 58.346 1.645 2 1 . . . . 1371 SER CA . 18664 1 563 . 1 1 65 65 SER CB C 13 60.435 0.000 1 1 . . . . 1371 SER CB . 18664 1 564 . 1 1 65 65 SER N N 15 112.373 0.046 8 1 . . . . 1371 SER N . 18664 1 565 . 1 1 65 65 SER C C 13 174.656 0.000 1 1 . . . . 1371 SER O . 18664 1 566 . 1 1 66 66 SER H H 1 9.067 0.011 21 1 . . . . 1372 SER H . 18664 1 567 . 1 1 66 66 SER HA H 1 4.481 0.006 4 1 . . . . 1372 SER HA . 18664 1 568 . 1 1 66 66 SER HB2 H 1 3.953 0.005 3 1 . . . . 1372 SER HB2 . 18664 1 569 . 1 1 66 66 SER HB3 H 1 3.953 0.005 3 1 . . . . 1372 SER HB3 . 18664 1 570 . 1 1 66 66 SER CA C 13 57.320 1.453 4 1 . . . . 1372 SER CA . 18664 1 571 . 1 1 66 66 SER CB C 13 60.753 0.032 3 1 . . . . 1372 SER CB . 18664 1 572 . 1 1 66 66 SER N N 15 121.186 0.043 19 1 . . . . 1372 SER N . 18664 1 573 . 1 1 66 66 SER C C 13 172.255 0.000 1 1 . . . . 1372 SER O . 18664 1 574 . 1 1 67 67 ALA H H 1 8.510 0.006 18 1 . . . . 1373 ALA H . 18664 1 575 . 1 1 67 67 ALA HA H 1 4.282 0.007 3 1 . . . . 1373 ALA HA . 18664 1 576 . 1 1 67 67 ALA HB1 H 1 1.398 0.001 5 1 . . . . 1373 ALA HB1 . 18664 1 577 . 1 1 67 67 ALA HB2 H 1 1.398 0.001 5 1 . . . . 1373 ALA HB2 . 18664 1 578 . 1 1 67 67 ALA HB3 H 1 1.398 0.001 5 1 . . . . 1373 ALA HB3 . 18664 1 579 . 1 1 67 67 ALA CA C 13 50.953 1.536 3 1 . . . . 1373 ALA CA . 18664 1 580 . 1 1 67 67 ALA CB C 13 16.259 1.235 4 1 . . . . 1373 ALA CB . 18664 1 581 . 1 1 67 67 ALA N N 15 124.424 0.022 17 1 . . . . 1373 ALA N . 18664 1 582 . 1 1 67 67 ALA C C 13 177.527 0.000 1 1 . . . . 1373 ALA O . 18664 1 583 . 1 1 68 68 ALA H H 1 7.800 0.017 16 1 . . . . 1374 ALA H . 18664 1 584 . 1 1 68 68 ALA HA H 1 3.429 0.003 5 1 . . . . 1374 ALA HA . 18664 1 585 . 1 1 68 68 ALA HB1 H 1 0.689 0.005 5 1 . . . . 1374 ALA HB1 . 18664 1 586 . 1 1 68 68 ALA HB2 H 1 0.689 0.005 5 1 . . . . 1374 ALA HB2 . 18664 1 587 . 1 1 68 68 ALA HB3 H 1 0.689 0.005 5 1 . . . . 1374 ALA HB3 . 18664 1 588 . 1 1 68 68 ALA CA C 13 49.758 1.378 4 1 . . . . 1374 ALA CA . 18664 1 589 . 1 1 68 68 ALA CB C 13 17.179 1.397 3 1 . . . . 1374 ALA CB . 18664 1 590 . 1 1 68 68 ALA N N 15 122.691 0.011 15 1 . . . . 1374 ALA N . 18664 1 591 . 1 1 68 68 ALA C C 13 177.152 0.000 1 1 . . . . 1374 ALA O . 18664 1 592 . 1 1 69 69 VAL H H 1 8.344 0.005 24 1 . . . . 1375 VAL H . 18664 1 593 . 1 1 69 69 VAL HA H 1 4.375 0.003 2 1 . . . . 1375 VAL HA . 18664 1 594 . 1 1 69 69 VAL HB H 1 2.247 0.002 3 1 . . . . 1375 VAL HB . 18664 1 595 . 1 1 69 69 VAL HG11 H 1 0.743 0.027 6 1 . . . . 1375 VAL HG11 . 18664 1 596 . 1 1 69 69 VAL HG12 H 1 0.743 0.027 6 1 . . . . 1375 VAL HG12 . 18664 1 597 . 1 1 69 69 VAL HG13 H 1 0.743 0.027 6 1 . . . . 1375 VAL HG13 . 18664 1 598 . 1 1 69 69 VAL HG21 H 1 0.856 0.000 1 1 . . . . 1375 VAL HG21 . 18664 1 599 . 1 1 69 69 VAL HG22 H 1 0.856 0.000 1 1 . . . . 1375 VAL HG22 . 18664 1 600 . 1 1 69 69 VAL HG23 H 1 0.856 0.000 1 1 . . . . 1375 VAL HG23 . 18664 1 601 . 1 1 69 69 VAL CA C 13 57.977 0.010 2 1 . . . . 1375 VAL CA . 18664 1 602 . 1 1 69 69 VAL CB C 13 31.478 1.520 3 1 . . . . 1375 VAL CB . 18664 1 603 . 1 1 69 69 VAL CG1 C 13 18.510 0.000 1 1 . . . . 1375 VAL CG1 . 18664 1 604 . 1 1 69 69 VAL N N 15 111.946 0.050 23 1 . . . . 1375 VAL N . 18664 1 605 . 1 1 70 70 SER H H 1 7.547 0.007 16 1 . . . . 1376 SER H . 18664 1 606 . 1 1 70 70 SER HA H 1 4.721 0.003 3 1 . . . . 1376 SER HA . 18664 1 607 . 1 1 70 70 SER HB2 H 1 3.451 0.011 4 1 . . . . 1376 SER HB2 . 18664 1 608 . 1 1 70 70 SER HB3 H 1 3.712 0.001 2 1 . . . . 1376 SER HB3 . 18664 1 609 . 1 1 70 70 SER CA C 13 55.237 1.485 3 1 . . . . 1376 SER CA . 18664 1 610 . 1 1 70 70 SER CB C 13 62.573 0.036 3 1 . . . . 1376 SER CB . 18664 1 611 . 1 1 70 70 SER N N 15 119.352 0.046 13 1 . . . . 1376 SER N . 18664 1 612 . 1 1 70 70 SER C C 13 172.491 0.000 1 1 . . . . 1376 SER O . 18664 1 613 . 1 1 71 71 PHE H H 1 8.404 0.008 19 1 . . . . 1377 PHE H . 18664 1 614 . 1 1 71 71 PHE HA H 1 4.373 0.000 2 1 . . . . 1377 PHE HA . 18664 1 615 . 1 1 71 71 PHE HB2 H 1 2.464 0.003 4 1 . . . . 1377 PHE HB2 . 18664 1 616 . 1 1 71 71 PHE HB3 H 1 2.948 0.001 3 1 . . . . 1377 PHE HB3 . 18664 1 617 . 1 1 71 71 PHE CA C 13 55.540 1.532 4 1 . . . . 1377 PHE CA . 18664 1 618 . 1 1 71 71 PHE CB C 13 38.857 1.341 4 1 . . . . 1377 PHE CB . 18664 1 619 . 1 1 71 71 PHE N N 15 122.648 0.069 18 1 . . . . 1377 PHE N . 18664 1 620 . 1 1 71 71 PHE C C 13 174.864 0.000 1 1 . . . . 1377 PHE O . 18664 1 621 . 1 1 72 72 CYS H H 1 8.950 0.003 21 1 . . . . 1378 CYS H . 18664 1 622 . 1 1 72 72 CYS HA H 1 4.390 0.003 6 1 . . . . 1378 CYS HA . 18664 1 623 . 1 1 72 72 CYS HB2 H 1 2.910 0.004 5 1 . . . . 1378 CYS HB2 . 18664 1 624 . 1 1 72 72 CYS HB3 H 1 2.910 0.004 5 1 . . . . 1378 CYS HB3 . 18664 1 625 . 1 1 72 72 CYS CA C 13 59.067 1.472 4 1 . . . . 1378 CYS CA . 18664 1 626 . 1 1 72 72 CYS CB C 13 27.394 1.486 3 1 . . . . 1378 CYS CB . 18664 1 627 . 1 1 72 72 CYS N N 15 125.413 0.050 20 1 . . . . 1378 CYS N . 18664 1 628 . 1 1 72 72 CYS C C 13 176.269 0.000 1 1 . . . . 1378 CYS O . 18664 1 629 . 1 1 73 73 GLU H H 1 8.781 0.003 24 1 . . . . 1379 GLU H . 18664 1 630 . 1 1 73 73 GLU HA H 1 4.755 0.004 4 1 . . . . 1379 GLU HA . 18664 1 631 . 1 1 73 73 GLU HB2 H 1 1.591 0.011 3 1 . . . . 1379 GLU HB2 . 18664 1 632 . 1 1 73 73 GLU HB3 H 1 1.940 0.005 4 1 . . . . 1379 GLU HB3 . 18664 1 633 . 1 1 73 73 GLU HG2 H 1 2.415 0.003 3 1 . . . . 1379 GLU HG2 . 18664 1 634 . 1 1 73 73 GLU HG3 H 1 2.633 0.003 3 1 . . . . 1379 GLU HG3 . 18664 1 635 . 1 1 73 73 GLU CA C 13 56.087 1.544 3 1 . . . . 1379 GLU CA . 18664 1 636 . 1 1 73 73 GLU CB C 13 26.918 1.439 3 1 . . . . 1379 GLU CB . 18664 1 637 . 1 1 73 73 GLU CG C 13 37.671 0.000 1 1 . . . . 1379 GLU CG . 18664 1 638 . 1 1 73 73 GLU N N 15 123.813 0.040 22 1 . . . . 1379 GLU N . 18664 1 639 . 1 1 73 73 GLU C C 13 176.765 0.000 1 1 . . . . 1379 GLU O . 18664 1 640 . 1 1 74 74 PHE H H 1 9.903 0.005 29 1 . . . . 1380 PHE H . 18664 1 641 . 1 1 74 74 PHE HA H 1 4.540 0.005 4 1 . . . . 1380 PHE HA . 18664 1 642 . 1 1 74 74 PHE HB2 H 1 1.657 0.015 4 1 . . . . 1380 PHE HB2 . 18664 1 643 . 1 1 74 74 PHE HB3 H 1 2.930 0.007 4 1 . . . . 1380 PHE HB3 . 18664 1 644 . 1 1 74 74 PHE HD1 H 1 7.223 0.002 3 1 . . . . 1380 PHE HD1 . 18664 1 645 . 1 1 74 74 PHE HD2 H 1 7.223 0.002 3 1 . . . . 1380 PHE HD2 . 18664 1 646 . 1 1 74 74 PHE CA C 13 56.528 1.493 3 1 . . . . 1380 PHE CA . 18664 1 647 . 1 1 74 74 PHE CB C 13 38.488 1.483 3 1 . . . . 1380 PHE CB . 18664 1 648 . 1 1 74 74 PHE N N 15 120.238 0.021 27 1 . . . . 1380 PHE N . 18664 1 649 . 1 1 74 74 PHE C C 13 173.062 0.000 1 1 . . . . 1380 PHE O . 18664 1 650 . 1 1 75 75 CYS H H 1 8.332 0.011 20 1 . . . . 1381 CYS H . 18664 1 651 . 1 1 75 75 CYS CA C 13 54.438 0.000 1 1 . . . . 1381 CYS CA . 18664 1 652 . 1 1 75 75 CYS CB C 13 26.474 0.000 1 1 . . . . 1381 CYS CB . 18664 1 653 . 1 1 75 75 CYS N N 15 126.811 0.041 19 1 . . . . 1381 CYS N . 18664 1 654 . 1 1 76 76 PRO CA C 13 64.650 0.000 1 1 . . . . 1382 PRO CA . 18664 1 655 . 1 1 76 76 PRO CB C 13 30.733 0.000 1 1 . . . . 1382 PRO CB . 18664 1 656 . 1 1 76 76 PRO CG C 13 27.888 0.000 1 1 . . . . 1382 PRO CG . 18664 1 657 . 1 1 76 76 PRO CD C 13 49.712 0.000 1 1 . . . . 1382 PRO CD . 18664 1 658 . 1 1 76 76 PRO C C 13 176.923 0.000 1 1 . . . . 1382 PRO O . 18664 1 659 . 1 1 77 77 HIS H H 1 8.677 0.001 5 1 . . . . 1383 HIS H . 18664 1 660 . 1 1 77 77 HIS N N 15 123.048 0.024 5 1 . . . . 1383 HIS N . 18664 1 661 . 1 1 78 78 SER HA H 1 4.481 0.004 3 1 . . . . 1384 SER HA . 18664 1 662 . 1 1 78 78 SER HB2 H 1 3.241 0.006 2 1 . . . . 1384 SER HB2 . 18664 1 663 . 1 1 78 78 SER HB3 H 1 4.256 0.000 1 1 . . . . 1384 SER HB3 . 18664 1 664 . 1 1 78 78 SER CA C 13 55.414 1.595 2 1 . . . . 1384 SER CA . 18664 1 665 . 1 1 78 78 SER CB C 13 61.065 0.000 1 1 . . . . 1384 SER CB . 18664 1 666 . 1 1 78 78 SER C C 13 171.723 0.000 1 1 . . . . 1384 SER O . 18664 1 667 . 1 1 79 79 PHE H H 1 8.358 0.004 19 1 . . . . 1385 PHE H . 18664 1 668 . 1 1 79 79 PHE HA H 1 6.036 0.001 4 1 . . . . 1385 PHE HA . 18664 1 669 . 1 1 79 79 PHE HB2 H 1 2.321 0.007 4 1 . . . . 1385 PHE HB2 . 18664 1 670 . 1 1 79 79 PHE HB3 H 1 3.016 0.004 4 1 . . . . 1385 PHE HB3 . 18664 1 671 . 1 1 79 79 PHE HD1 H 1 6.963 0.000 1 1 . . . . 1385 PHE HD1 . 18664 1 672 . 1 1 79 79 PHE HD2 H 1 6.963 0.000 1 1 . . . . 1385 PHE HD2 . 18664 1 673 . 1 1 79 79 PHE CA C 13 55.450 1.573 3 1 . . . . 1385 PHE CA . 18664 1 674 . 1 1 79 79 PHE CB C 13 43.042 1.434 3 1 . . . . 1385 PHE CB . 18664 1 675 . 1 1 79 79 PHE N N 15 112.808 0.034 19 1 . . . . 1385 PHE N . 18664 1 676 . 1 1 79 79 PHE C C 13 176.586 0.000 1 1 . . . . 1385 PHE O . 18664 1 677 . 1 1 80 80 CYS H H 1 9.700 0.011 23 1 . . . . 1386 CYS H . 18664 1 678 . 1 1 80 80 CYS HA H 1 4.897 0.010 6 1 . . . . 1386 CYS HA . 18664 1 679 . 1 1 80 80 CYS HB2 H 1 2.630 0.004 8 1 . . . . 1386 CYS HB2 . 18664 1 680 . 1 1 80 80 CYS HB3 H 1 3.483 0.019 7 1 . . . . 1386 CYS HB3 . 18664 1 681 . 1 1 80 80 CYS CA C 13 56.620 1.576 3 1 . . . . 1386 CYS CA . 18664 1 682 . 1 1 80 80 CYS CB C 13 28.643 1.404 3 1 . . . . 1386 CYS CB . 18664 1 683 . 1 1 80 80 CYS N N 15 122.184 0.119 21 1 . . . . 1386 CYS N . 18664 1 684 . 1 1 80 80 CYS C C 13 174.542 0.000 1 1 . . . . 1386 CYS O . 18664 1 685 . 1 1 81 81 LYS H H 1 8.655 0.003 26 1 . . . . 1387 LYS H . 18664 1 686 . 1 1 81 81 LYS HA H 1 3.974 0.004 7 1 . . . . 1387 LYS HA . 18664 1 687 . 1 1 81 81 LYS HB2 H 1 1.792 0.011 5 1 . . . . 1387 LYS HB2 . 18664 1 688 . 1 1 81 81 LYS HB3 H 1 1.792 0.011 5 1 . . . . 1387 LYS HB3 . 18664 1 689 . 1 1 81 81 LYS HG2 H 1 1.450 0.004 4 1 . . . . 1387 LYS HG2 . 18664 1 690 . 1 1 81 81 LYS HG3 H 1 1.450 0.004 4 1 . . . . 1387 LYS HG3 . 18664 1 691 . 1 1 81 81 LYS HD2 H 1 1.698 0.000 1 1 . . . . 1387 LYS HD2 . 18664 1 692 . 1 1 81 81 LYS HD3 H 1 1.698 0.000 1 1 . . . . 1387 LYS HD3 . 18664 1 693 . 1 1 81 81 LYS HE2 H 1 2.964 0.000 1 1 . . . . 1387 LYS HE2 . 18664 1 694 . 1 1 81 81 LYS HE3 H 1 2.964 0.000 1 1 . . . . 1387 LYS HE3 . 18664 1 695 . 1 1 81 81 LYS CA C 13 56.538 1.412 4 1 . . . . 1387 LYS CA . 18664 1 696 . 1 1 81 81 LYS CB C 13 29.963 1.324 4 1 . . . . 1387 LYS CB . 18664 1 697 . 1 1 81 81 LYS CG C 13 24.501 0.000 1 1 . . . . 1387 LYS CG . 18664 1 698 . 1 1 81 81 LYS CD C 13 28.851 0.000 1 1 . . . . 1387 LYS CD . 18664 1 699 . 1 1 81 81 LYS CE C 13 41.954 0.000 1 1 . . . . 1387 LYS CE . 18664 1 700 . 1 1 81 81 LYS N N 15 117.615 0.027 23 1 . . . . 1387 LYS N . 18664 1 701 . 1 1 81 81 LYS C C 13 177.978 0.000 1 1 . . . . 1387 LYS O . 18664 1 702 . 1 1 82 82 ASP H H 1 8.310 0.003 37 1 . . . . 1388 ASP H . 18664 1 703 . 1 1 82 82 ASP HA H 1 4.405 0.002 2 1 . . . . 1388 ASP HA . 18664 1 704 . 1 1 82 82 ASP HB2 H 1 1.976 0.004 4 1 . . . . 1388 ASP HB2 . 18664 1 705 . 1 1 82 82 ASP HB3 H 1 2.095 0.002 3 1 . . . . 1388 ASP HB3 . 18664 1 706 . 1 1 82 82 ASP CA C 13 54.507 1.509 3 1 . . . . 1388 ASP CA . 18664 1 707 . 1 1 82 82 ASP CB C 13 38.495 1.365 4 1 . . . . 1388 ASP CB . 18664 1 708 . 1 1 82 82 ASP N N 15 118.975 0.026 34 1 . . . . 1388 ASP N . 18664 1 709 . 1 1 82 82 ASP C C 13 177.215 0.000 1 1 . . . . 1388 ASP O . 18664 1 710 . 1 1 83 83 HIS H H 1 7.627 0.004 27 1 . . . . 1389 HIS H . 18664 1 711 . 1 1 83 83 HIS HA H 1 4.949 0.006 4 1 . . . . 1389 HIS HA . 18664 1 712 . 1 1 83 83 HIS HB2 H 1 3.128 0.007 5 1 . . . . 1389 HIS HB2 . 18664 1 713 . 1 1 83 83 HIS HB3 H 1 3.665 0.002 4 1 . . . . 1389 HIS HB3 . 18664 1 714 . 1 1 83 83 HIS CA C 13 56.133 1.544 3 1 . . . . 1389 HIS CA . 18664 1 715 . 1 1 83 83 HIS CB C 13 30.233 1.424 3 1 . . . . 1389 HIS CB . 18664 1 716 . 1 1 83 83 HIS N N 15 117.772 0.051 24 1 . . . . 1389 HIS N . 18664 1 717 . 1 1 83 83 HIS C C 13 174.051 0.000 1 1 . . . . 1389 HIS O . 18664 1 718 . 1 1 84 84 GLU H H 1 7.419 0.005 26 1 . . . . 1390 GLU H . 18664 1 719 . 1 1 84 84 GLU HA H 1 3.775 0.004 4 1 . . . . 1390 GLU HA . 18664 1 720 . 1 1 84 84 GLU HB2 H 1 1.989 0.008 6 1 . . . . 1390 GLU HB2 . 18664 1 721 . 1 1 84 84 GLU HB3 H 1 1.989 0.008 6 1 . . . . 1390 GLU HB3 . 18664 1 722 . 1 1 84 84 GLU HG2 H 1 2.360 0.004 3 1 . . . . 1390 GLU HG2 . 18664 1 723 . 1 1 84 84 GLU HG3 H 1 2.360 0.004 3 1 . . . . 1390 GLU HG3 . 18664 1 724 . 1 1 84 84 GLU CA C 13 56.027 1.558 3 1 . . . . 1390 GLU CA . 18664 1 725 . 1 1 84 84 GLU CB C 13 26.819 1.478 3 1 . . . . 1390 GLU CB . 18664 1 726 . 1 1 84 84 GLU CG C 13 34.307 0.000 1 1 . . . . 1390 GLU CG . 18664 1 727 . 1 1 84 84 GLU N N 15 117.194 0.018 23 1 . . . . 1390 GLU N . 18664 1 728 . 1 1 84 84 GLU C C 13 176.755 0.000 1 1 . . . . 1390 GLU O . 18664 1 729 . 1 1 85 85 LYS H H 1 7.955 0.004 25 1 . . . . 1391 LYS H . 18664 1 730 . 1 1 85 85 LYS HA H 1 3.970 0.000 3 1 . . . . 1391 LYS HA . 18664 1 731 . 1 1 85 85 LYS HB2 H 1 1.729 0.016 3 1 . . . . 1391 LYS HB2 . 18664 1 732 . 1 1 85 85 LYS HB3 H 1 1.729 0.016 3 1 . . . . 1391 LYS HB3 . 18664 1 733 . 1 1 85 85 LYS HG2 H 1 1.394 0.016 3 1 . . . . 1391 LYS HG2 . 18664 1 734 . 1 1 85 85 LYS HG3 H 1 1.394 0.016 3 1 . . . . 1391 LYS HG3 . 18664 1 735 . 1 1 85 85 LYS HD2 H 1 1.690 0.000 1 1 . . . . 1391 LYS HD2 . 18664 1 736 . 1 1 85 85 LYS HD3 H 1 1.690 0.000 1 1 . . . . 1391 LYS HD3 . 18664 1 737 . 1 1 85 85 LYS HE2 H 1 2.986 0.000 1 1 . . . . 1391 LYS HE2 . 18664 1 738 . 1 1 85 85 LYS HE3 H 1 2.986 0.000 1 1 . . . . 1391 LYS HE3 . 18664 1 739 . 1 1 85 85 LYS CA C 13 56.209 1.426 4 1 . . . . 1391 LYS CA . 18664 1 740 . 1 1 85 85 LYS CB C 13 28.843 1.277 4 1 . . . . 1391 LYS CB . 18664 1 741 . 1 1 85 85 LYS CG C 13 24.510 0.000 1 1 . . . . 1391 LYS CG . 18664 1 742 . 1 1 85 85 LYS CD C 13 29.026 0.000 1 1 . . . . 1391 LYS CD . 18664 1 743 . 1 1 85 85 LYS CE C 13 41.988 0.000 1 1 . . . . 1391 LYS CE . 18664 1 744 . 1 1 85 85 LYS N N 15 122.696 0.037 22 1 . . . . 1391 LYS N . 18664 1 745 . 1 1 85 85 LYS C C 13 177.957 0.000 1 1 . . . . 1391 LYS O . 18664 1 746 . 1 1 86 86 GLY H H 1 8.950 0.002 26 1 . . . . 1392 GLY H . 18664 1 747 . 1 1 86 86 GLY HA2 H 1 3.756 0.004 6 1 . . . . 1392 GLY HA2 . 18664 1 748 . 1 1 86 86 GLY HA3 H 1 4.011 0.001 2 1 . . . . 1392 GLY HA3 . 18664 1 749 . 1 1 86 86 GLY CA C 13 43.427 1.237 4 1 . . . . 1392 GLY CA . 18664 1 750 . 1 1 86 86 GLY N N 15 114.911 0.051 24 1 . . . . 1392 GLY N . 18664 1 751 . 1 1 86 86 GLY C C 13 174.256 0.000 1 1 . . . . 1392 GLY O . 18664 1 752 . 1 1 87 87 ALA H H 1 7.591 0.004 20 1 . . . . 1393 ALA H . 18664 1 753 . 1 1 87 87 ALA HA H 1 3.972 0.005 4 1 . . . . 1393 ALA HA . 18664 1 754 . 1 1 87 87 ALA HB1 H 1 0.423 0.008 6 1 . . . . 1393 ALA HB1 . 18664 1 755 . 1 1 87 87 ALA HB2 H 1 0.423 0.008 6 1 . . . . 1393 ALA HB2 . 18664 1 756 . 1 1 87 87 ALA HB3 H 1 0.423 0.008 6 1 . . . . 1393 ALA HB3 . 18664 1 757 . 1 1 87 87 ALA CA C 13 51.230 1.450 4 1 . . . . 1393 ALA CA . 18664 1 758 . 1 1 87 87 ALA CB C 13 17.011 1.300 4 1 . . . . 1393 ALA CB . 18664 1 759 . 1 1 87 87 ALA N N 15 121.812 0.025 18 1 . . . . 1393 ALA N . 18664 1 760 . 1 1 87 87 ALA C C 13 177.108 0.000 1 1 . . . . 1393 ALA O . 18664 1 761 . 1 1 88 88 LEU H H 1 7.509 0.012 21 1 . . . . 1394 LEU H . 18664 1 762 . 1 1 88 88 LEU HA H 1 5.059 0.004 4 1 . . . . 1394 LEU HA . 18664 1 763 . 1 1 88 88 LEU HB2 H 1 1.335 0.008 3 1 . . . . 1394 LEU HB2 . 18664 1 764 . 1 1 88 88 LEU HB3 H 1 1.801 0.003 4 1 . . . . 1394 LEU HB3 . 18664 1 765 . 1 1 88 88 LEU HG H 1 1.454 0.002 2 1 . . . . 1394 LEU HG . 18664 1 766 . 1 1 88 88 LEU HD11 H 1 0.944 0.017 9 1 . . . . 1394 LEU HD11 . 18664 1 767 . 1 1 88 88 LEU HD12 H 1 0.944 0.017 9 1 . . . . 1394 LEU HD12 . 18664 1 768 . 1 1 88 88 LEU HD13 H 1 0.944 0.017 9 1 . . . . 1394 LEU HD13 . 18664 1 769 . 1 1 88 88 LEU HD21 H 1 0.944 0.017 9 1 . . . . 1394 LEU HD21 . 18664 1 770 . 1 1 88 88 LEU HD22 H 1 0.944 0.017 9 1 . . . . 1394 LEU HD22 . 18664 1 771 . 1 1 88 88 LEU HD23 H 1 0.944 0.017 9 1 . . . . 1394 LEU HD23 . 18664 1 772 . 1 1 88 88 LEU CA C 13 50.669 1.373 4 1 . . . . 1394 LEU CA . 18664 1 773 . 1 1 88 88 LEU CB C 13 44.224 1.386 4 1 . . . . 1394 LEU CB . 18664 1 774 . 1 1 88 88 LEU CG C 13 26.980 0.000 1 1 . . . . 1394 LEU CG . 18664 1 775 . 1 1 88 88 LEU CD1 C 13 23.526 0.000 1 1 . . . . 1394 LEU CD1 . 18664 1 776 . 1 1 88 88 LEU CD2 C 13 23.526 0.000 1 1 . . . . 1394 LEU CD2 . 18664 1 777 . 1 1 88 88 LEU N N 15 115.115 0.047 20 1 . . . . 1394 LEU N . 18664 1 778 . 1 1 88 88 LEU C C 13 176.388 0.000 1 1 . . . . 1394 LEU O . 18664 1 779 . 1 1 89 89 VAL H H 1 8.877 0.005 32 1 . . . . 1395 VAL H . 18664 1 780 . 1 1 89 89 VAL HA H 1 4.904 0.000 1 1 . . . . 1395 VAL HA . 18664 1 781 . 1 1 89 89 VAL HB H 1 2.144 0.000 1 1 . . . . 1395 VAL HB . 18664 1 782 . 1 1 89 89 VAL HG11 H 1 0.811 0.000 1 1 . . . . 1395 VAL HG11 . 18664 1 783 . 1 1 89 89 VAL HG12 H 1 0.811 0.000 1 1 . . . . 1395 VAL HG12 . 18664 1 784 . 1 1 89 89 VAL HG13 H 1 0.811 0.000 1 1 . . . . 1395 VAL HG13 . 18664 1 785 . 1 1 89 89 VAL HG21 H 1 0.811 0.000 1 1 . . . . 1395 VAL HG21 . 18664 1 786 . 1 1 89 89 VAL HG22 H 1 0.811 0.000 1 1 . . . . 1395 VAL HG22 . 18664 1 787 . 1 1 89 89 VAL HG23 H 1 0.811 0.000 1 1 . . . . 1395 VAL HG23 . 18664 1 788 . 1 1 89 89 VAL CA C 13 54.783 0.000 1 1 . . . . 1395 VAL CA . 18664 1 789 . 1 1 89 89 VAL CB C 13 30.959 0.000 1 1 . . . . 1395 VAL CB . 18664 1 790 . 1 1 89 89 VAL N N 15 116.855 0.047 29 1 . . . . 1395 VAL N . 18664 1 791 . 1 1 90 90 PRO HA H 1 4.304 0.003 3 1 . . . . 1396 PRO HA . 18664 1 792 . 1 1 90 90 PRO HB2 H 1 1.935 0.000 1 1 . . . . 1396 PRO HB2 . 18664 1 793 . 1 1 90 90 PRO HB3 H 1 2.276 0.000 2 1 . . . . 1396 PRO HB3 . 18664 1 794 . 1 1 90 90 PRO HG2 H 1 2.239 0.000 1 1 . . . . 1396 PRO HG2 . 18664 1 795 . 1 1 90 90 PRO HG3 H 1 2.239 0.000 1 1 . . . . 1396 PRO HG3 . 18664 1 796 . 1 1 90 90 PRO HD2 H 1 3.712 0.000 1 1 . . . . 1396 PRO HD2 . 18664 1 797 . 1 1 90 90 PRO HD3 H 1 3.712 0.000 1 1 . . . . 1396 PRO HD3 . 18664 1 798 . 1 1 90 90 PRO CA C 13 61.919 1.700 2 1 . . . . 1396 PRO CA . 18664 1 799 . 1 1 90 90 PRO CB C 13 30.329 1.613 2 1 . . . . 1396 PRO CB . 18664 1 800 . 1 1 90 90 PRO CG C 13 27.881 0.000 1 1 . . . . 1396 PRO CG . 18664 1 801 . 1 1 90 90 PRO CD C 13 50.931 0.000 1 1 . . . . 1396 PRO CD . 18664 1 802 . 1 1 90 90 PRO C C 13 176.722 0.000 1 1 . . . . 1396 PRO O . 18664 1 803 . 1 1 91 91 SER H H 1 8.313 0.004 26 1 . . . . 1397 SER H . 18664 1 804 . 1 1 91 91 SER HA H 1 4.704 0.009 4 1 . . . . 1397 SER HA . 18664 1 805 . 1 1 91 91 SER HB2 H 1 4.079 0.004 2 1 . . . . 1397 SER HB2 . 18664 1 806 . 1 1 91 91 SER HB3 H 1 4.250 0.000 1 1 . . . . 1397 SER HB3 . 18664 1 807 . 1 1 91 91 SER CA C 13 56.026 1.450 4 1 . . . . 1397 SER CA . 18664 1 808 . 1 1 91 91 SER CB C 13 64.846 1.624 4 1 . . . . 1397 SER CB . 18664 1 809 . 1 1 91 91 SER N N 15 121.374 0.047 25 1 . . . . 1397 SER N . 18664 1 810 . 1 1 91 91 SER C C 13 174.753 0.000 1 1 . . . . 1397 SER O . 18664 1 811 . 1 1 92 92 ALA H H 1 8.577 0.002 20 1 . . . . 1398 ALA H . 18664 1 812 . 1 1 92 92 ALA HA H 1 4.246 0.004 3 1 . . . . 1398 ALA HA . 18664 1 813 . 1 1 92 92 ALA HB1 H 1 1.556 0.012 6 1 . . . . 1398 ALA HB1 . 18664 1 814 . 1 1 92 92 ALA HB2 H 1 1.556 0.012 6 1 . . . . 1398 ALA HB2 . 18664 1 815 . 1 1 92 92 ALA HB3 H 1 1.556 0.012 6 1 . . . . 1398 ALA HB3 . 18664 1 816 . 1 1 92 92 ALA CA C 13 51.214 1.521 3 1 . . . . 1398 ALA CA . 18664 1 817 . 1 1 92 92 ALA CB C 13 17.196 1.261 4 1 . . . . 1398 ALA CB . 18664 1 818 . 1 1 92 92 ALA N N 15 119.354 0.028 19 1 . . . . 1398 ALA N . 18664 1 819 . 1 1 92 92 ALA C C 13 177.234 0.000 1 1 . . . . 1398 ALA O . 18664 1 820 . 1 1 93 93 LEU H H 1 7.873 0.002 24 1 . . . . 1399 LEU H . 18664 1 821 . 1 1 93 93 LEU HA H 1 4.631 0.004 5 1 . . . . 1399 LEU HA . 18664 1 822 . 1 1 93 93 LEU HB2 H 1 1.803 0.002 2 1 . . . . 1399 LEU HB2 . 18664 1 823 . 1 1 93 93 LEU HB3 H 1 1.803 0.002 2 1 . . . . 1399 LEU HB3 . 18664 1 824 . 1 1 93 93 LEU HG H 1 1.594 0.000 1 1 . . . . 1399 LEU HG . 18664 1 825 . 1 1 93 93 LEU HD11 H 1 0.965 0.004 5 1 . . . . 1399 LEU HD11 . 18664 1 826 . 1 1 93 93 LEU HD12 H 1 0.965 0.004 5 1 . . . . 1399 LEU HD12 . 18664 1 827 . 1 1 93 93 LEU HD13 H 1 0.965 0.004 5 1 . . . . 1399 LEU HD13 . 18664 1 828 . 1 1 93 93 LEU HD21 H 1 0.965 0.004 5 1 . . . . 1399 LEU HD21 . 18664 1 829 . 1 1 93 93 LEU HD22 H 1 0.965 0.004 5 1 . . . . 1399 LEU HD22 . 18664 1 830 . 1 1 93 93 LEU HD23 H 1 0.965 0.004 5 1 . . . . 1399 LEU HD23 . 18664 1 831 . 1 1 93 93 LEU CA C 13 51.349 1.510 4 1 . . . . 1399 LEU CA . 18664 1 832 . 1 1 93 93 LEU CB C 13 37.547 1.341 4 1 . . . . 1399 LEU CB . 18664 1 833 . 1 1 93 93 LEU CG C 13 27.387 0.000 1 1 . . . . 1399 LEU CG . 18664 1 834 . 1 1 93 93 LEU CD1 C 13 24.505 0.000 1 1 . . . . 1399 LEU CD1 . 18664 1 835 . 1 1 93 93 LEU CD2 C 13 24.505 0.000 1 1 . . . . 1399 LEU CD2 . 18664 1 836 . 1 1 93 93 LEU N N 15 120.491 0.024 22 1 . . . . 1399 LEU N . 18664 1 837 . 1 1 93 93 LEU C C 13 175.263 0.000 1 1 . . . . 1399 LEU O . 18664 1 838 . 1 1 94 94 GLU H H 1 8.334 0.007 31 1 . . . . 1400 GLU H . 18664 1 839 . 1 1 94 94 GLU HA H 1 3.950 0.002 3 1 . . . . 1400 GLU HA . 18664 1 840 . 1 1 94 94 GLU HB2 H 1 2.071 0.003 4 1 . . . . 1400 GLU HB2 . 18664 1 841 . 1 1 94 94 GLU HB3 H 1 2.288 0.000 1 1 . . . . 1400 GLU HB3 . 18664 1 842 . 1 1 94 94 GLU HG2 H 1 2.262 0.004 5 1 . . . . 1400 GLU HG2 . 18664 1 843 . 1 1 94 94 GLU HG3 H 1 2.262 0.004 5 1 . . . . 1400 GLU HG3 . 18664 1 844 . 1 1 94 94 GLU CA C 13 54.757 1.392 4 1 . . . . 1400 GLU CA . 18664 1 845 . 1 1 94 94 GLU CB C 13 25.943 1.399 4 1 . . . . 1400 GLU CB . 18664 1 846 . 1 1 94 94 GLU CG C 13 36.734 0.000 1 1 . . . . 1400 GLU CG . 18664 1 847 . 1 1 94 94 GLU N N 15 117.893 0.042 28 1 . . . . 1400 GLU N . 18664 1 848 . 1 1 94 94 GLU C C 13 176.021 0.000 1 1 . . . . 1400 GLU O . 18664 1 849 . 1 1 95 95 GLY H H 1 7.399 0.001 27 1 . . . . 1401 GLY H . 18664 1 850 . 1 1 95 95 GLY HA2 H 1 4.031 0.022 3 1 . . . . 1401 GLY HA2 . 18664 1 851 . 1 1 95 95 GLY HA3 H 1 4.031 0.022 3 1 . . . . 1401 GLY HA3 . 18664 1 852 . 1 1 95 95 GLY CA C 13 43.875 1.305 4 1 . . . . 1401 GLY CA . 18664 1 853 . 1 1 95 95 GLY N N 15 105.355 0.018 23 1 . . . . 1401 GLY N . 18664 1 854 . 1 1 95 95 GLY C C 13 174.719 0.000 1 1 . . . . 1401 GLY O . 18664 1 855 . 1 1 96 96 ARG H H 1 7.994 0.005 21 1 . . . . 1402 ARG H . 18664 1 856 . 1 1 96 96 ARG HA H 1 4.152 0.008 5 1 . . . . 1402 ARG HA . 18664 1 857 . 1 1 96 96 ARG HB2 H 1 1.638 0.010 5 1 . . . . 1402 ARG HB2 . 18664 1 858 . 1 1 96 96 ARG HB3 H 1 1.868 0.002 4 1 . . . . 1402 ARG HB3 . 18664 1 859 . 1 1 96 96 ARG HD2 H 1 3.148 0.005 5 1 . . . . 1402 ARG HD2 . 18664 1 860 . 1 1 96 96 ARG HD3 H 1 3.148 0.005 5 1 . . . . 1402 ARG HD3 . 18664 1 861 . 1 1 96 96 ARG HE H 1 7.040 0.002 5 1 . . . . 1402 ARG HE . 18664 1 862 . 1 1 96 96 ARG CA C 13 55.294 1.525 3 1 . . . . 1402 ARG CA . 18664 1 863 . 1 1 96 96 ARG CB C 13 29.700 1.431 3 1 . . . . 1402 ARG CB . 18664 1 864 . 1 1 96 96 ARG CG C 13 27.910 0.000 1 1 . . . . 1402 ARG CG . 18664 1 865 . 1 1 96 96 ARG CD C 13 44.272 0.000 1 1 . . . . 1402 ARG CD . 18664 1 866 . 1 1 96 96 ARG N N 15 120.527 0.021 18 1 . . . . 1402 ARG N . 18664 1 867 . 1 1 96 96 ARG NE N 15 84.718 0.023 5 1 . . . . 1402 ARG NE . 18664 1 868 . 1 1 96 96 ARG C C 13 178.446 0.000 1 1 . . . . 1402 ARG O . 18664 1 869 . 1 1 97 97 LEU H H 1 9.208 0.004 29 1 . . . . 1403 LEU H . 18664 1 870 . 1 1 97 97 LEU HA H 1 4.729 0.005 4 1 . . . . 1403 LEU HA . 18664 1 871 . 1 1 97 97 LEU HB2 H 1 1.411 0.003 5 1 . . . . 1403 LEU HB2 . 18664 1 872 . 1 1 97 97 LEU HB3 H 1 2.337 0.003 4 1 . . . . 1403 LEU HB3 . 18664 1 873 . 1 1 97 97 LEU HG H 1 2.018 0.006 2 1 . . . . 1403 LEU HG . 18664 1 874 . 1 1 97 97 LEU HD11 H 1 0.752 0.006 4 1 . . . . 1403 LEU HD11 . 18664 1 875 . 1 1 97 97 LEU HD12 H 1 0.752 0.006 4 1 . . . . 1403 LEU HD12 . 18664 1 876 . 1 1 97 97 LEU HD13 H 1 0.752 0.006 4 1 . . . . 1403 LEU HD13 . 18664 1 877 . 1 1 97 97 LEU HD21 H 1 1.051 0.006 2 1 . . . . 1403 LEU HD21 . 18664 1 878 . 1 1 97 97 LEU HD22 H 1 1.051 0.006 2 1 . . . . 1403 LEU HD22 . 18664 1 879 . 1 1 97 97 LEU HD23 H 1 1.051 0.006 2 1 . . . . 1403 LEU HD23 . 18664 1 880 . 1 1 97 97 LEU CA C 13 53.876 1.402 4 1 . . . . 1403 LEU CA . 18664 1 881 . 1 1 97 97 LEU CB C 13 40.812 1.361 4 1 . . . . 1403 LEU CB . 18664 1 882 . 1 1 97 97 LEU CD1 C 13 22.174 0.000 1 1 . . . . 1403 LEU CD1 . 18664 1 883 . 1 1 97 97 LEU CD2 C 13 26.105 0.000 1 1 . . . . 1403 LEU CD2 . 18664 1 884 . 1 1 97 97 LEU N N 15 127.262 0.020 27 1 . . . . 1403 LEU N . 18664 1 885 . 1 1 97 97 LEU C C 13 176.427 0.000 1 1 . . . . 1403 LEU O . 18664 1 886 . 1 1 98 98 CYS H H 1 9.634 0.003 32 1 . . . . 1404 CYS H . 18664 1 887 . 1 1 98 98 CYS HB2 H 1 2.780 0.006 4 1 . . . . 1404 CYS HB2 . 18664 1 888 . 1 1 98 98 CYS HB3 H 1 3.196 0.003 3 1 . . . . 1404 CYS HB3 . 18664 1 889 . 1 1 98 98 CYS CA C 13 51.972 1.476 4 1 . . . . 1404 CYS CA . 18664 1 890 . 1 1 98 98 CYS CB C 13 30.861 1.360 3 1 . . . . 1404 CYS CB . 18664 1 891 . 1 1 98 98 CYS N N 15 115.029 0.043 29 1 . . . . 1404 CYS N . 18664 1 892 . 1 1 98 98 CYS C C 13 173.813 0.000 1 1 . . . . 1404 CYS O . 18664 1 893 . 1 1 99 99 CYS H H 1 10.114 0.009 23 1 . . . . 1405 CYS H . 18664 1 894 . 1 1 99 99 CYS HA H 1 5.599 0.008 5 1 . . . . 1405 CYS HA . 18664 1 895 . 1 1 99 99 CYS HB2 H 1 3.118 0.007 3 1 . . . . 1405 CYS HB2 . 18664 1 896 . 1 1 99 99 CYS HB3 H 1 4.042 0.020 3 1 . . . . 1405 CYS HB3 . 18664 1 897 . 1 1 99 99 CYS CA C 13 56.462 1.364 4 1 . . . . 1405 CYS CA . 18664 1 898 . 1 1 99 99 CYS CB C 13 27.406 1.303 4 1 . . . . 1405 CYS CB . 18664 1 899 . 1 1 99 99 CYS N N 15 127.291 0.019 23 1 . . . . 1405 CYS N . 18664 1 900 . 1 1 99 99 CYS C C 13 175.684 0.000 1 1 . . . . 1405 CYS O . 18664 1 901 . 1 1 100 100 SER H H 1 8.749 0.007 23 1 . . . . 1406 SER H . 18664 1 902 . 1 1 100 100 SER HA H 1 4.361 0.003 4 1 . . . . 1406 SER HA . 18664 1 903 . 1 1 100 100 SER HB2 H 1 3.881 0.270 3 1 . . . . 1406 SER HB2 . 18664 1 904 . 1 1 100 100 SER HB3 H 1 3.881 0.270 3 1 . . . . 1406 SER HB3 . 18664 1 905 . 1 1 100 100 SER CA C 13 58.868 1.562 3 1 . . . . 1406 SER CA . 18664 1 906 . 1 1 100 100 SER CB C 13 60.154 0.000 1 1 . . . . 1406 SER CB . 18664 1 907 . 1 1 100 100 SER N N 15 112.422 0.014 22 1 . . . . 1406 SER N . 18664 1 908 . 1 1 100 100 SER C C 13 175.538 0.000 1 1 . . . . 1406 SER O . 18664 1 909 . 1 1 101 101 GLU H H 1 8.705 0.011 15 1 . . . . 1407 GLU H . 18664 1 910 . 1 1 101 101 GLU HA H 1 4.141 0.007 4 1 . . . . 1407 GLU HA . 18664 1 911 . 1 1 101 101 GLU HB2 H 1 1.218 0.005 4 1 . . . . 1407 GLU HB2 . 18664 1 912 . 1 1 101 101 GLU HB3 H 1 1.857 0.010 4 1 . . . . 1407 GLU HB3 . 18664 1 913 . 1 1 101 101 GLU HG2 H 1 2.310 0.005 3 1 . . . . 1407 GLU HG2 . 18664 1 914 . 1 1 101 101 GLU HG3 H 1 2.310 0.005 3 1 . . . . 1407 GLU HG3 . 18664 1 915 . 1 1 101 101 GLU CA C 13 54.949 1.498 3 1 . . . . 1407 GLU CA . 18664 1 916 . 1 1 101 101 GLU CB C 13 26.716 1.356 3 1 . . . . 1407 GLU CB . 18664 1 917 . 1 1 101 101 GLU CG C 13 36.531 0.000 1 1 . . . . 1407 GLU CG . 18664 1 918 . 1 1 101 101 GLU N N 15 122.936 0.067 14 1 . . . . 1407 GLU N . 18664 1 919 . 1 1 101 101 GLU C C 13 175.180 0.000 1 1 . . . . 1407 GLU O . 18664 1 920 . 1 1 102 102 HIS H H 1 7.229 0.001 28 1 . . . . 1408 HIS H . 18664 1 921 . 1 1 102 102 HIS HA H 1 4.713 0.007 4 1 . . . . 1408 HIS HA . 18664 1 922 . 1 1 102 102 HIS HB2 H 1 2.757 0.003 3 1 . . . . 1408 HIS HB2 . 18664 1 923 . 1 1 102 102 HIS HB3 H 1 2.944 0.004 3 1 . . . . 1408 HIS HB3 . 18664 1 924 . 1 1 102 102 HIS CA C 13 50.529 1.408 4 1 . . . . 1408 HIS CA . 18664 1 925 . 1 1 102 102 HIS CB C 13 28.118 1.283 4 1 . . . . 1408 HIS CB . 18664 1 926 . 1 1 102 102 HIS N N 15 115.052 0.033 25 1 . . . . 1408 HIS N . 18664 1 927 . 1 1 102 102 HIS C C 13 173.919 0.000 1 1 . . . . 1408 HIS O . 18664 1 928 . 1 1 103 103 ASP H H 1 8.966 0.005 18 1 . . . . 1409 ASP H . 18664 1 929 . 1 1 103 103 ASP HB2 H 1 2.543 0.012 2 1 . . . . 1409 ASP HB2 . 18664 1 930 . 1 1 103 103 ASP HB3 H 1 2.792 0.002 2 1 . . . . 1409 ASP HB3 . 18664 1 931 . 1 1 103 103 ASP CB C 13 38.029 0.000 1 1 . . . . 1409 ASP CB . 18664 1 932 . 1 1 103 103 ASP N N 15 124.488 0.026 19 1 . . . . 1409 ASP N . 18664 1 933 . 1 1 104 104 PRO HA H 1 4.228 0.004 3 1 . . . . 1410 PRO HA . 18664 1 934 . 1 1 104 104 PRO HB2 H 1 1.913 0.000 1 1 . . . . 1410 PRO HB2 . 18664 1 935 . 1 1 104 104 PRO HB3 H 1 2.050 0.000 1 1 . . . . 1410 PRO HB3 . 18664 1 936 . 1 1 104 104 PRO HG2 H 1 1.910 0.000 1 1 . . . . 1410 PRO HG2 . 18664 1 937 . 1 1 104 104 PRO HG3 H 1 1.910 0.000 1 1 . . . . 1410 PRO HG3 . 18664 1 938 . 1 1 104 104 PRO HD2 H 1 3.864 0.001 2 1 . . . . 1410 PRO HD2 . 18664 1 939 . 1 1 104 104 PRO HD3 H 1 4.073 0.005 3 1 . . . . 1410 PRO HD3 . 18664 1 940 . 1 1 104 104 PRO CA C 13 62.589 1.583 3 1 . . . . 1410 PRO CA . 18664 1 941 . 1 1 104 104 PRO CB C 13 30.534 1.581 2 1 . . . . 1410 PRO CB . 18664 1 942 . 1 1 104 104 PRO CG C 13 27.632 0.000 1 1 . . . . 1410 PRO CG . 18664 1 943 . 1 1 104 104 PRO CD C 13 50.752 0.000 1 1 . . . . 1410 PRO CD . 18664 1 944 . 1 1 104 104 PRO C C 13 177.493 0.000 1 1 . . . . 1410 PRO O . 18664 1 945 . 1 1 105 105 MET H H 1 8.201 0.001 28 1 . . . . 1411 MET H . 18664 1 946 . 1 1 105 105 MET HA H 1 4.397 0.007 4 1 . . . . 1411 MET HA . 18664 1 947 . 1 1 105 105 MET HB2 H 1 2.028 0.004 4 1 . . . . 1411 MET HB2 . 18664 1 948 . 1 1 105 105 MET HB3 H 1 2.028 0.004 4 1 . . . . 1411 MET HB3 . 18664 1 949 . 1 1 105 105 MET HG2 H 1 2.448 0.002 2 1 . . . . 1411 MET HG2 . 18664 1 950 . 1 1 105 105 MET HG3 H 1 2.729 0.005 2 1 . . . . 1411 MET HG3 . 18664 1 951 . 1 1 105 105 MET CA C 13 53.020 1.401 4 1 . . . . 1411 MET CA . 18664 1 952 . 1 1 105 105 MET CB C 13 29.631 1.676 4 1 . . . . 1411 MET CB . 18664 1 953 . 1 1 105 105 MET N N 15 113.604 0.031 27 1 . . . . 1411 MET N . 18664 1 954 . 1 1 105 105 MET C C 13 177.122 0.000 1 1 . . . . 1411 MET O . 18664 1 955 . 1 1 106 106 ALA H H 1 7.771 0.004 23 1 . . . . 1412 ALA H . 18664 1 956 . 1 1 106 106 ALA HB1 H 1 1.156 0.003 2 1 . . . . 1412 ALA HB1 . 18664 1 957 . 1 1 106 106 ALA HB2 H 1 1.156 0.003 2 1 . . . . 1412 ALA HB2 . 18664 1 958 . 1 1 106 106 ALA HB3 H 1 1.156 0.003 2 1 . . . . 1412 ALA HB3 . 18664 1 959 . 1 1 106 106 ALA CA C 13 47.961 0.000 1 1 . . . . 1412 ALA CA . 18664 1 960 . 1 1 106 106 ALA CB C 13 14.827 0.000 1 1 . . . . 1412 ALA CB . 18664 1 961 . 1 1 106 106 ALA N N 15 121.810 0.008 22 1 . . . . 1412 ALA N . 18664 1 stop_ save_